REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d7f_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDTSVSNKQ NFSTDVIYQI FTDRFSDGNP ANNPTGAAFD GScTNLRLYc DATA SEQUENCE GGDWQGIINK INDGYLTGMG ITAIWISQPV ENIYSVINYS GVNNTAYHGY DATA SEQUENCE WARDFKKTNP AYGTMQDFKN LIDTAHAHNI KVIIDFAPNH TSPASSDDPS DATA SEQUENCE FAENGRLYDN GNLLGGYTND TQNLFHHYGG TDFSTIENGI YKNLYDLADL DATA SEQUENCE NHNNSSVDVY LKDAIKMWLD LGVDGIRVDA VKNMPFGWQK SFMATINNYK DATA SEQUENCE PVFTFGEWFL GVNEISPEYH QFANESGMSL LDFRFAQKAR QVFRDNTDNM DATA SEQUENCE YGLKAMLEGS EVDYAQVNDQ VTFIDNHDME RFHTSNGDRR KLEQALAFTL DATA SEQUENCE TSRGVPAIYY GSEQYMSGGN DPDNRARLPS FSTTTTAYQV IQKLAPLRKS DATA SEQUENCE NPAIAYGSTH ERWINNDVII YERKFGNNVA VVAINRNMNT PASITGLVTS DATA SEQUENCE LPRGSYNDVL GGILNGNTLT VGAGGAASNF TLAPGGTAVW QYTTDATTPI DATA SEQUENCE IGNVGPMMAK PGVTITIDGR GFGSGKGTVY FGTTAVTGAD IVAWEDTQIQ DATA SEQUENCE VKIPAVPGGI YDIRVANAAG AASNIYDNFE VLTGDQVTVR FVINNATTAL DATA SEQUENCE GQNVFLTGNV SELGNWDPNN AIGPMYNQVV YQYPTWYYDV SVPAGQTIEF DATA SEQUENCE KFLKKQGSTV TWEGGANRTF TTPTSGTATV NVNWQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 P HA 0.188 nan 4.420 nan 0.000 0.274 2 P C 0.023 177.295 177.300 -0.046 0.000 1.237 2 P CA 0.308 63.388 63.100 -0.034 0.000 0.793 2 P CB 0.606 32.285 31.700 -0.036 0.000 0.977 3 D N 0.812 121.190 120.400 -0.037 0.000 2.190 3 D HA -0.182 4.457 4.640 -0.002 0.000 0.200 3 D C 1.105 177.367 176.300 -0.063 0.000 0.992 3 D CA 2.193 56.175 54.000 -0.031 0.000 0.854 3 D CB -1.451 39.361 40.800 0.020 0.000 0.936 3 D HN 0.463 nan 8.370 nan 0.000 0.462 4 T N -2.670 111.839 114.554 -0.076 0.000 3.148 4 T HA 0.077 4.425 4.350 -0.002 0.000 0.253 4 T C 0.991 175.616 174.700 -0.125 0.000 1.134 4 T CA -0.086 61.947 62.100 -0.112 0.000 1.051 4 T CB -0.191 68.617 68.868 -0.100 0.000 0.959 4 T HN 0.143 nan 8.240 nan 0.000 0.525 5 S N 0.404 116.037 115.700 -0.113 0.000 2.568 5 S HA 0.156 4.624 4.470 -0.002 0.000 0.282 5 S C 1.450 175.956 174.600 -0.157 0.000 1.338 5 S CA -0.360 57.770 58.200 -0.116 0.000 1.045 5 S CB 1.123 64.265 63.200 -0.097 0.000 0.873 5 S HN 0.238 nan 8.310 nan 0.000 0.516 6 V N 4.339 124.162 119.914 -0.153 0.000 2.759 6 V HA -0.067 4.052 4.120 -0.002 0.000 0.256 6 V C 2.118 178.078 176.094 -0.223 0.000 1.080 6 V CA 2.435 64.624 62.300 -0.185 0.000 1.101 6 V CB -0.771 30.974 31.823 -0.131 0.000 0.698 6 V HN 1.019 nan 8.190 nan 0.000 0.477 7 S N 0.091 115.677 115.700 -0.190 0.000 2.607 7 S HA 0.012 4.480 4.470 -0.002 0.000 0.224 7 S C 1.036 175.555 174.600 -0.135 0.000 0.969 7 S CA 0.328 58.420 58.200 -0.180 0.000 0.927 7 S CB -0.715 62.400 63.200 -0.142 0.000 0.772 7 S HN 0.634 nan 8.310 nan 0.000 0.533 8 N N 2.361 120.974 118.700 -0.145 0.000 2.508 8 N HA 0.183 4.922 4.740 -0.002 0.000 0.253 8 N C 0.329 175.786 175.510 -0.088 0.000 1.145 8 N CA -0.030 52.955 53.050 -0.109 0.000 0.973 8 N CB 0.454 38.866 38.487 -0.125 0.000 1.305 8 N HN 0.395 nan 8.380 nan 0.000 0.506 9 K N 1.903 122.311 120.400 0.013 0.000 2.400 9 K HA 0.021 4.339 4.320 -0.002 0.000 0.194 9 K C 0.910 177.697 176.600 0.311 0.000 1.033 9 K CA 0.511 56.901 56.287 0.173 0.000 1.021 9 K CB 0.513 33.100 32.500 0.146 0.000 0.808 9 K HN 0.407 nan 8.250 nan 0.000 0.505 10 Q N 0.256 120.166 119.800 0.184 0.000 2.204 10 Q HA 0.087 4.426 4.340 -0.002 0.000 0.198 10 Q C -0.078 176.061 176.000 0.232 0.000 0.946 10 Q CA 0.800 56.724 55.803 0.202 0.000 0.859 10 Q CB 0.413 29.213 28.738 0.104 0.000 0.946 10 Q HN 0.126 nan 8.270 nan 0.000 0.474 11 N N -0.677 118.105 118.700 0.137 0.000 2.258 11 N HA 0.247 4.986 4.740 -0.002 0.000 0.299 11 N C -1.066 174.423 175.510 -0.035 0.000 1.047 11 N CA -0.328 52.733 53.050 0.017 0.000 0.814 11 N CB 1.264 39.753 38.487 0.004 0.000 1.413 11 N HN -0.028 nan 8.380 nan 0.000 0.478 12 F N 0.336 119.894 119.950 -0.655 0.000 2.683 12 F HA 0.200 4.725 4.527 -0.004 0.000 0.306 12 F C 1.790 177.325 175.800 -0.441 0.000 1.102 12 F CA -0.245 57.403 58.000 -0.588 0.000 1.244 12 F CB 0.176 38.639 39.000 -0.896 0.000 1.029 12 F HN 0.329 nan 8.300 nan 0.000 0.545 13 S N -0.676 114.897 115.700 -0.213 0.000 2.419 13 S HA -0.203 4.266 4.470 -0.002 0.000 0.235 13 S C 2.176 176.581 174.600 -0.326 0.000 1.019 13 S CA 1.898 59.946 58.200 -0.255 0.000 0.982 13 S CB -0.704 62.346 63.200 -0.250 0.000 0.789 13 S HN 0.550 nan 8.310 nan 0.000 0.490 14 T N -0.417 113.947 114.554 -0.318 0.000 3.148 14 T HA 0.086 4.434 4.350 -0.002 0.000 0.253 14 T C 0.128 174.688 174.700 -0.234 0.000 1.134 14 T CA 0.041 61.955 62.100 -0.310 0.000 1.051 14 T CB -0.143 68.564 68.868 -0.269 0.000 0.959 14 T HN 0.144 nan 8.240 nan 0.000 0.525 15 D N 0.854 121.129 120.400 -0.208 0.000 2.268 15 D HA 0.507 5.146 4.640 -0.002 0.000 0.249 15 D C -0.852 175.402 176.300 -0.077 0.000 1.008 15 D CA -0.484 53.426 54.000 -0.150 0.000 0.939 15 D CB 2.514 43.213 40.800 -0.169 0.000 1.170 15 D HN 0.018 nan 8.370 nan 0.000 0.468 16 V N 2.195 122.090 119.914 -0.033 0.000 2.407 16 V HA 0.317 4.436 4.120 -0.002 0.000 0.291 16 V C 0.265 176.423 176.094 0.107 0.000 1.018 16 V CA -0.682 61.626 62.300 0.014 0.000 0.842 16 V CB 1.332 33.145 31.823 -0.018 0.000 0.996 16 V HN 0.355 nan 8.190 nan 0.000 0.426 17 I N 4.715 125.392 120.570 0.178 0.000 2.428 17 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 17 I C -0.743 175.576 176.117 0.337 0.000 1.019 17 I CA -0.459 61.021 61.300 0.300 0.000 1.351 17 I CB 0.877 39.098 38.000 0.369 0.000 1.412 17 I HN 0.599 nan 8.210 nan 0.000 0.513 18 Y N 6.077 126.497 120.300 0.200 0.000 2.356 18 Y HA 0.247 4.792 4.550 -0.008 0.000 0.334 18 Y C 0.023 176.023 175.900 0.167 0.000 0.958 18 Y CA -0.522 57.669 58.100 0.152 0.000 1.196 18 Y CB 0.987 39.491 38.460 0.074 0.000 1.137 18 Y HN 0.509 nan 8.280 nan 0.000 0.485 19 Q N 7.187 126.925 119.800 -0.102 0.000 2.314 19 Q HA 0.424 4.763 4.340 -0.002 0.000 0.257 19 Q C -1.353 174.480 176.000 -0.278 0.000 0.975 19 Q CA -0.264 55.406 55.803 -0.222 0.000 0.933 19 Q CB 0.555 29.087 28.738 -0.343 0.000 1.195 19 Q HN 0.765 nan 8.270 nan 0.000 0.426 20 I N 3.876 124.273 120.570 -0.289 0.000 2.406 20 I HA 0.252 4.420 4.170 -0.002 0.000 0.290 20 I C -0.776 175.143 176.117 -0.329 0.000 0.999 20 I CA -0.836 60.237 61.300 -0.378 0.000 1.124 20 I CB 1.134 38.875 38.000 -0.433 0.000 1.289 20 I HN 0.563 nan 8.210 nan 0.000 0.441 21 F N 4.867 124.425 119.950 -0.653 0.000 2.405 21 F HA 0.165 4.694 4.527 0.002 0.000 0.358 21 F C 1.736 177.298 175.800 -0.396 0.000 1.151 21 F CA -0.032 57.718 58.000 -0.417 0.000 1.161 21 F CB 0.860 39.706 39.000 -0.256 0.000 1.245 21 F HN 0.525 nan 8.300 nan 0.000 0.545 22 T N 1.277 115.628 114.554 -0.338 0.000 2.680 22 T HA -0.322 4.027 4.350 -0.002 0.000 0.268 22 T C 1.661 176.296 174.700 -0.108 0.000 1.033 22 T CA 2.144 64.067 62.100 -0.294 0.000 1.152 22 T CB -0.221 68.224 68.868 -0.706 0.000 0.859 22 T HN 0.581 nan 8.240 nan 0.000 0.452 23 D N 0.156 120.553 120.400 -0.006 0.000 2.312 23 D HA -0.055 4.583 4.640 -0.002 0.000 0.211 23 D C 1.836 178.225 176.300 0.148 0.000 0.964 23 D CA 0.592 54.702 54.000 0.183 0.000 0.877 23 D CB 0.183 41.183 40.800 0.334 0.000 0.924 23 D HN 0.067 nan 8.370 nan 0.000 0.515 24 R N -0.716 119.838 120.500 0.091 0.000 2.509 24 R HA 0.148 4.487 4.340 -0.002 0.000 0.300 24 R C 0.441 176.784 176.300 0.072 0.000 0.985 24 R CA -0.167 55.971 56.100 0.063 0.000 1.092 24 R CB -0.252 30.092 30.300 0.074 0.000 1.237 24 R HN 0.258 nan 8.270 nan 0.000 0.546 25 F N 0.074 119.976 119.950 -0.081 0.000 2.478 25 F HA 0.352 4.876 4.527 -0.005 0.000 0.260 25 F C 0.193 176.107 175.800 0.190 0.000 0.974 25 F CA 0.078 58.094 58.000 0.027 0.000 1.075 25 F CB 0.277 39.278 39.000 0.002 0.000 1.165 25 F HN -0.225 nan 8.300 nan 0.000 0.692 26 S N 0.110 115.912 115.700 0.170 0.000 2.619 26 S HA 0.245 4.714 4.470 -0.002 0.000 0.280 26 S C -1.757 172.908 174.600 0.107 0.000 1.150 26 S CA -0.726 57.511 58.200 0.061 0.000 0.978 26 S CB 0.820 63.953 63.200 -0.112 0.000 1.041 26 S HN 0.272 nan 8.310 nan 0.000 0.485 27 D N 3.631 124.085 120.400 0.090 0.000 2.435 27 D HA 0.342 4.981 4.640 -0.002 0.000 0.230 27 D C 1.268 177.606 176.300 0.063 0.000 1.215 27 D CA 0.065 54.123 54.000 0.097 0.000 0.947 27 D CB 0.373 41.243 40.800 0.117 0.000 1.048 27 D HN 0.699 nan 8.370 nan 0.000 0.512 28 G N 3.168 112.007 108.800 0.065 0.000 2.623 28 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.214 28 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.214 28 G C 0.678 175.603 174.900 0.042 0.000 1.138 28 G CA -0.169 44.958 45.100 0.045 0.000 0.794 28 G HN 0.477 nan 8.290 nan 0.000 0.535 29 N N -0.535 118.193 118.700 0.046 0.000 2.581 29 N HA 0.343 5.081 4.740 -0.002 0.000 0.279 29 N C -2.406 173.109 175.510 0.009 0.000 1.124 29 N CA -1.964 51.103 53.050 0.027 0.000 0.833 29 N CB 2.256 40.764 38.487 0.035 0.000 1.338 29 N HN -0.242 nan 8.380 nan 0.000 0.533 30 P HA 0.058 nan 4.420 nan 0.000 0.226 30 P C 0.784 178.029 177.300 -0.091 0.000 1.153 30 P CA 0.602 63.682 63.100 -0.033 0.000 0.777 30 P CB 0.338 32.031 31.700 -0.012 0.000 0.794 31 A N 1.051 123.830 122.820 -0.068 0.000 2.015 31 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 31 A C 1.702 179.222 177.584 -0.107 0.000 1.163 31 A CA 1.523 53.510 52.037 -0.084 0.000 0.646 31 A CB -1.331 17.639 19.000 -0.051 0.000 0.806 31 A HN 0.295 nan 8.150 nan 0.000 0.448 32 N N -0.031 118.611 118.700 -0.096 0.000 2.383 32 N HA 0.011 4.749 4.740 -0.002 0.000 0.192 32 N C -0.576 174.825 175.510 -0.182 0.000 1.141 32 N CA -0.197 52.782 53.050 -0.117 0.000 0.851 32 N CB -0.571 37.867 38.487 -0.081 0.000 0.976 32 N HN 0.180 nan 8.380 nan 0.000 0.465 33 N N 2.173 120.729 118.700 -0.239 0.000 2.497 33 N HA 0.232 4.970 4.740 -0.002 0.000 0.268 33 N C -2.305 172.923 175.510 -0.469 0.000 1.171 33 N CA -1.261 51.562 53.050 -0.378 0.000 0.948 33 N CB 0.307 38.399 38.487 -0.658 0.000 1.069 33 N HN 0.182 nan 8.380 nan 0.000 0.460 34 P HA 0.021 nan 4.420 nan 0.000 0.269 34 P C -0.153 176.975 177.300 -0.287 0.000 1.211 34 P CA 0.032 62.954 63.100 -0.296 0.000 0.781 34 P CB 0.403 31.928 31.700 -0.291 0.000 0.877 35 T N -2.256 112.218 114.554 -0.133 0.000 2.942 35 T HA 0.656 5.005 4.350 -0.002 0.000 0.289 35 T C 0.657 175.389 174.700 0.054 0.000 1.044 35 T CA -0.083 61.967 62.100 -0.083 0.000 1.023 35 T CB 1.406 70.214 68.868 -0.099 0.000 1.123 35 T HN 0.741 nan 8.240 nan 0.000 0.512 36 G N 1.255 110.106 108.800 0.086 0.000 2.591 36 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.298 36 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.298 36 G C 1.236 176.215 174.900 0.132 0.000 1.195 36 G CA 0.787 45.944 45.100 0.094 0.000 0.989 36 G HN 1.785 nan 8.290 nan 0.000 0.551 37 A N -0.140 122.740 122.820 0.100 0.000 2.121 37 A HA 0.441 4.760 4.320 -0.002 0.000 0.218 37 A C 2.717 180.384 177.584 0.139 0.000 1.154 37 A CA 2.663 54.761 52.037 0.101 0.000 0.679 37 A CB -0.647 18.399 19.000 0.077 0.000 0.795 37 A HN 2.189 nan 8.150 nan 0.000 0.458 38 A N -2.058 120.870 122.820 0.179 0.000 2.208 38 A HA 0.451 4.769 4.320 -0.002 0.000 0.209 38 A C 0.370 178.166 177.584 0.355 0.000 1.161 38 A CA 0.213 52.404 52.037 0.256 0.000 0.782 38 A CB -0.220 18.924 19.000 0.241 0.000 0.816 38 A HN 0.521 nan 8.150 nan 0.000 0.477 39 F N -0.501 119.513 119.950 0.107 0.000 2.551 39 F HA 0.597 5.124 4.527 0.000 0.000 0.316 39 F C -1.649 174.188 175.800 0.063 0.000 1.089 39 F CA -1.560 56.500 58.000 0.100 0.000 0.915 39 F CB 1.929 40.959 39.000 0.050 0.000 1.186 39 F HN -0.039 nan 8.300 nan 0.000 0.456 40 D N 3.130 123.070 120.400 -0.767 0.000 2.336 40 D HA 0.272 4.910 4.640 -0.002 0.000 0.248 40 D C 0.801 176.563 176.300 -0.898 0.000 1.326 40 D CA -0.039 53.595 54.000 -0.609 0.000 0.973 40 D CB 1.251 41.879 40.800 -0.288 0.000 1.255 40 D HN 0.717 nan 8.370 nan 0.000 0.558 41 G N 1.504 109.717 108.800 -0.978 0.000 2.448 41 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 41 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 41 G C 1.289 176.057 174.900 -0.220 0.000 1.127 41 G CA 1.094 45.882 45.100 -0.520 0.000 0.766 41 G HN 0.514 nan 8.290 nan 0.000 0.552 42 S N -1.510 114.081 115.700 -0.182 0.000 2.562 42 S HA -0.001 4.467 4.470 -0.002 0.000 0.221 42 S C 1.339 175.870 174.600 -0.115 0.000 0.975 42 S CA 0.485 58.622 58.200 -0.106 0.000 0.918 42 S CB -0.632 62.522 63.200 -0.075 0.000 0.772 42 S HN 0.817 nan 8.310 nan 0.000 0.531 43 c N 2.502 120.999 118.600 -0.172 0.000 4.114 43 c HA -0.190 4.378 4.570 -0.002 0.000 0.300 43 c C 1.722 175.743 174.090 -0.115 0.000 1.423 43 c CA 1.064 57.299 56.329 -0.156 0.000 2.034 43 c CB -2.875 39.566 42.510 -0.115 0.000 1.299 43 c HN 0.875 nan 8.230 nan 0.000 0.727 44 T N -2.761 111.729 114.554 -0.106 0.000 3.051 44 T HA 0.052 4.401 4.350 -0.002 0.000 0.255 44 T C 0.503 175.157 174.700 -0.077 0.000 1.085 44 T CA 0.979 63.033 62.100 -0.076 0.000 1.109 44 T CB -0.141 68.693 68.868 -0.058 0.000 0.921 44 T HN 0.687 nan 8.240 nan 0.000 0.488 45 N N 1.424 120.066 118.700 -0.097 0.000 2.485 45 N HA 0.209 4.948 4.740 -0.002 0.000 0.243 45 N C 0.108 175.532 175.510 -0.142 0.000 0.987 45 N CA -0.856 52.142 53.050 -0.087 0.000 0.940 45 N CB 0.888 39.334 38.487 -0.067 0.000 1.122 45 N HN -0.031 nan 8.380 nan 0.000 0.509 46 L N 3.430 124.569 121.223 -0.140 0.000 2.650 46 L HA 0.178 4.517 4.340 -0.002 0.000 0.235 46 L C 1.500 178.155 176.870 -0.358 0.000 1.149 46 L CA 0.679 55.384 54.840 -0.224 0.000 0.887 46 L CB -0.532 41.450 42.059 -0.129 0.000 1.021 46 L HN 0.539 nan 8.230 nan 0.000 0.441 47 R N -1.867 118.492 120.500 -0.235 0.000 2.397 47 R HA 0.318 4.657 4.340 -0.002 0.000 0.241 47 R C 0.088 176.308 176.300 -0.134 0.000 0.914 47 R CA -0.085 55.936 56.100 -0.131 0.000 1.071 47 R CB 0.694 31.036 30.300 0.069 0.000 1.116 47 R HN 0.183 nan 8.270 nan 0.000 0.524 48 L N -0.384 120.704 121.223 -0.226 0.000 2.298 48 L HA 0.416 4.755 4.340 -0.002 0.000 0.268 48 L C -0.380 176.385 176.870 -0.174 0.000 1.010 48 L CA -1.306 53.472 54.840 -0.102 0.000 0.812 48 L CB 0.729 42.764 42.059 -0.040 0.000 1.331 48 L HN -0.086 nan 8.230 nan 0.000 0.450 49 Y N -0.774 119.526 120.300 -0.001 0.000 2.377 49 Y HA 0.017 4.565 4.550 -0.002 0.000 0.330 49 Y C 0.822 176.674 175.900 -0.080 0.000 1.108 49 Y CA -0.051 58.089 58.100 0.067 0.000 1.308 49 Y CB 0.872 39.468 38.460 0.227 0.000 1.216 49 Y HN 0.509 nan 8.280 nan 0.000 0.518 50 c N 0.864 119.520 118.600 0.093 0.000 2.912 50 c HA 0.347 4.916 4.570 -0.002 0.000 0.274 50 c C 1.714 175.898 174.090 0.156 0.000 1.248 50 c CA 0.414 56.695 56.329 -0.079 0.000 1.694 50 c CB -0.438 42.028 42.510 -0.074 0.000 2.024 50 c HN 1.218 nan 8.230 nan 0.000 0.605 51 G N 0.328 109.361 108.800 0.388 0.000 2.211 51 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.201 51 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.201 51 G C 0.384 175.429 174.900 0.242 0.000 0.997 51 G CA -0.126 45.218 45.100 0.406 0.000 0.652 51 G HN 0.769 nan 8.290 nan 0.000 0.500 52 G N 0.762 109.690 108.800 0.214 0.000 2.432 52 G HA2 0.537 4.496 3.960 -0.002 0.000 0.239 52 G HA3 0.537 4.496 3.960 -0.002 0.000 0.239 52 G C -0.014 174.968 174.900 0.136 0.000 1.291 52 G CA 1.105 46.305 45.100 0.167 0.000 0.863 52 G HN 1.000 nan 8.290 nan 0.000 0.560 53 D N -0.419 120.045 120.400 0.105 0.000 2.752 53 D HA 0.229 4.868 4.640 -0.002 0.000 0.313 53 D C 0.437 176.817 176.300 0.133 0.000 1.225 53 D CA -0.892 53.124 54.000 0.027 0.000 0.976 53 D CB 0.239 41.064 40.800 0.042 0.000 1.443 53 D HN 0.304 nan 8.370 nan 0.000 0.515 54 W N -0.437 120.931 121.300 0.114 0.000 2.388 54 W HA -0.012 4.645 4.660 -0.004 0.000 0.294 54 W C 2.115 178.684 176.519 0.083 0.000 1.212 54 W CA 0.896 58.298 57.345 0.095 0.000 1.271 54 W CB -0.985 28.563 29.460 0.148 0.000 1.126 54 W HN 0.526 nan 8.180 nan 0.000 0.535 55 Q N 0.340 120.311 119.800 0.285 0.000 2.135 55 Q HA -0.105 4.233 4.340 -0.002 0.000 0.204 55 Q C 2.349 178.429 176.000 0.134 0.000 0.981 55 Q CA 2.417 58.324 55.803 0.174 0.000 0.856 55 Q CB -1.023 27.792 28.738 0.128 0.000 0.902 55 Q HN 0.183 nan 8.270 nan 0.000 0.425 56 G N -0.110 108.779 108.800 0.149 0.000 2.422 56 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.218 56 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.218 56 G C 1.384 176.399 174.900 0.192 0.000 1.140 56 G CA 0.772 45.944 45.100 0.120 0.000 0.775 56 G HN 0.427 nan 8.290 nan 0.000 0.545 57 I N 0.245 120.985 120.570 0.283 0.000 2.353 57 I HA -0.039 4.130 4.170 -0.002 0.000 0.248 57 I C 2.528 178.740 176.117 0.157 0.000 1.119 57 I CA 0.517 62.001 61.300 0.308 0.000 1.417 57 I CB -0.132 37.999 38.000 0.219 0.000 1.078 57 I HN 0.131 nan 8.210 nan 0.000 0.421 58 I N 1.058 121.692 120.570 0.105 0.000 2.179 58 I HA -0.283 3.885 4.170 -0.002 0.000 0.242 58 I C 2.152 178.274 176.117 0.008 0.000 1.088 58 I CA 1.302 62.625 61.300 0.038 0.000 1.357 58 I CB -0.496 37.533 38.000 0.049 0.000 1.051 58 I HN 0.263 nan 8.210 nan 0.000 0.409 59 N N 0.944 119.650 118.700 0.011 0.000 2.205 59 N HA -0.166 4.573 4.740 -0.002 0.000 0.186 59 N C 1.592 177.056 175.510 -0.077 0.000 1.015 59 N CA 1.135 54.159 53.050 -0.042 0.000 0.862 59 N CB -0.228 38.218 38.487 -0.068 0.000 0.986 59 N HN 0.297 nan 8.380 nan 0.000 0.429 60 K N 0.317 120.694 120.400 -0.039 0.000 2.418 60 K HA 0.181 4.500 4.320 -0.002 0.000 0.195 60 K C 1.850 178.479 176.600 0.048 0.000 1.035 60 K CA 0.071 56.352 56.287 -0.010 0.000 1.003 60 K CB 0.290 32.857 32.500 0.111 0.000 0.793 60 K HN 0.294 nan 8.250 nan 0.000 0.494 61 I N 0.848 121.402 120.570 -0.027 0.000 2.400 61 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 61 I C 1.456 177.399 176.117 -0.290 0.000 1.109 61 I CA 0.994 62.197 61.300 -0.162 0.000 1.425 61 I CB -0.173 37.700 38.000 -0.212 0.000 1.094 61 I HN 0.193 nan 8.210 nan 0.000 0.425 62 N N 0.948 119.516 118.700 -0.221 0.000 2.244 62 N HA -0.190 4.549 4.740 -0.002 0.000 0.183 62 N C 0.987 176.460 175.510 -0.061 0.000 1.016 62 N CA 1.310 54.272 53.050 -0.147 0.000 0.866 62 N CB -0.035 38.418 38.487 -0.056 0.000 0.980 62 N HN 0.430 nan 8.380 nan 0.000 0.430 63 D N -0.626 119.743 120.400 -0.051 0.000 2.349 63 D HA 0.093 4.732 4.640 -0.002 0.000 0.224 63 D C 1.126 177.432 176.300 0.010 0.000 1.029 63 D CA 0.352 54.336 54.000 -0.026 0.000 0.879 63 D CB -0.170 40.593 40.800 -0.061 0.000 0.906 63 D HN 0.213 nan 8.370 nan 0.000 0.528 64 G N -0.448 108.360 108.800 0.014 0.000 2.141 64 G HA2 -0.408 3.550 3.960 -0.002 0.000 0.242 64 G HA3 -0.408 3.550 3.960 -0.002 0.000 0.242 64 G C 0.491 175.448 174.900 0.095 0.000 0.982 64 G CA 0.331 45.456 45.100 0.041 0.000 0.662 64 G HN 0.371 nan 8.290 nan 0.000 0.527 65 Y N 0.407 120.716 120.300 0.015 0.000 2.109 65 Y HA 0.192 4.736 4.550 -0.010 0.000 0.285 65 Y C 2.515 178.495 175.900 0.133 0.000 1.131 65 Y CA 2.209 60.375 58.100 0.109 0.000 1.121 65 Y CB -0.287 38.209 38.460 0.060 0.000 0.987 65 Y HN 0.195 nan 8.280 nan 0.000 0.495 66 L N 0.070 121.299 121.223 0.009 0.000 2.056 66 L HA -0.154 4.184 4.340 -0.002 0.000 0.207 66 L C 2.689 179.451 176.870 -0.180 0.000 1.078 66 L CA 2.504 57.239 54.840 -0.175 0.000 0.749 66 L CB -1.745 40.276 42.059 -0.062 0.000 0.901 66 L HN 0.529 nan 8.230 nan 0.000 0.433 67 T N -4.143 110.358 114.554 -0.088 0.000 2.867 67 T HA -0.063 4.286 4.350 -0.002 0.000 0.268 67 T C 1.951 176.613 174.700 -0.063 0.000 1.057 67 T CA 0.855 62.918 62.100 -0.062 0.000 1.136 67 T CB -0.914 67.949 68.868 -0.007 0.000 0.874 67 T HN 0.310 nan 8.240 nan 0.000 0.466 68 G N 0.757 109.541 108.800 -0.027 0.000 2.443 68 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.219 68 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.219 68 G C 1.480 176.319 174.900 -0.102 0.000 1.131 68 G CA 0.530 45.652 45.100 0.035 0.000 0.775 68 G HN 0.496 nan 8.290 nan 0.000 0.547 69 M N 0.168 119.541 119.600 -0.379 0.000 2.492 69 M HA 0.180 4.658 4.480 -0.002 0.000 0.262 69 M C 1.808 177.869 176.300 -0.398 0.000 1.090 69 M CA 1.099 55.941 55.300 -0.763 0.000 1.110 69 M CB 0.188 32.233 32.600 -0.926 0.000 1.407 69 M HN 0.374 nan 8.290 nan 0.000 0.470 70 G N 1.350 110.007 108.800 -0.238 0.000 2.141 70 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.242 70 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.242 70 G C -0.007 174.811 174.900 -0.136 0.000 0.982 70 G CA -0.086 44.920 45.100 -0.158 0.000 0.662 70 G HN 0.423 nan 8.290 nan 0.000 0.527 71 I N 1.498 121.976 120.570 -0.154 0.000 2.634 71 I HA 0.433 4.602 4.170 -0.002 0.000 0.284 71 I C 1.801 177.888 176.117 -0.051 0.000 1.124 71 I CA 1.437 62.685 61.300 -0.086 0.000 1.417 71 I CB 1.498 39.431 38.000 -0.111 0.000 1.396 71 I HN 0.307 nan 8.210 nan 0.000 0.571 72 T N 2.348 116.889 114.554 -0.021 0.000 3.043 72 T HA 0.704 5.053 4.350 -0.002 0.000 0.272 72 T C 0.035 174.736 174.700 0.002 0.000 0.990 72 T CA 0.096 62.176 62.100 -0.034 0.000 0.897 72 T CB 0.178 68.994 68.868 -0.087 0.000 1.111 72 T HN 0.624 nan 8.240 nan 0.000 0.529 73 A N 0.531 123.406 122.820 0.092 0.000 2.594 73 A HA 0.816 5.135 4.320 -0.002 0.000 0.295 73 A C -1.730 176.011 177.584 0.262 0.000 1.071 73 A CA -0.837 51.318 52.037 0.197 0.000 0.685 73 A CB 1.445 20.647 19.000 0.337 0.000 1.285 73 A HN 0.412 nan 8.150 nan 0.000 0.405 74 I N 0.965 121.705 120.570 0.283 0.000 2.545 74 I HA 0.625 4.793 4.170 -0.002 0.000 0.292 74 I C -1.645 174.695 176.117 0.371 0.000 1.040 74 I CA -0.310 61.157 61.300 0.278 0.000 1.068 74 I CB 1.892 39.983 38.000 0.151 0.000 1.251 74 I HN 0.795 nan 8.210 nan 0.000 0.424 75 W N 9.523 130.911 121.300 0.147 0.000 2.619 75 W HA 0.678 5.340 4.660 0.002 0.000 0.327 75 W C -1.661 174.890 176.519 0.055 0.000 1.027 75 W CA -1.527 55.901 57.345 0.139 0.000 1.233 75 W CB 0.864 30.455 29.460 0.218 0.000 1.370 75 W HN 0.330 nan 8.180 nan 0.000 0.453 76 I N 2.386 123.113 120.570 0.262 0.000 2.957 76 I HA 0.676 4.845 4.170 -0.002 0.000 0.310 76 I C 0.346 176.448 176.117 -0.025 0.000 1.063 76 I CA -1.060 60.244 61.300 0.006 0.000 1.033 76 I CB 1.812 39.844 38.000 0.053 0.000 1.230 76 I HN 0.191 nan 8.210 nan 0.000 0.447 77 S N 1.887 117.434 115.700 -0.254 0.000 2.558 77 S HA -0.060 4.408 4.470 -0.002 0.000 0.287 77 S C 0.049 174.617 174.600 -0.053 0.000 1.321 77 S CA -0.208 57.797 58.200 -0.325 0.000 1.048 77 S CB 0.189 63.082 63.200 -0.512 0.000 0.844 77 S HN 0.727 nan 8.310 nan 0.000 0.512 78 Q N 3.213 122.978 119.800 -0.058 0.000 2.320 78 Q HA -0.042 4.297 4.340 -0.002 0.000 0.311 78 Q C -1.465 174.580 176.000 0.074 0.000 1.083 78 Q CA -0.869 54.932 55.803 -0.003 0.000 1.001 78 Q CB 0.553 29.271 28.738 -0.033 0.000 1.074 78 Q HN 0.360 nan 8.270 nan 0.000 0.379 79 P HA -0.017 nan 4.420 nan 0.000 0.245 79 P C 0.005 177.391 177.300 0.143 0.000 1.206 79 P CA 0.152 63.374 63.100 0.203 0.000 0.781 79 P CB 0.293 31.827 31.700 -0.277 0.000 0.994 80 V N 1.625 121.509 119.914 -0.049 0.000 2.843 80 V HA -0.023 4.096 4.120 -0.002 0.000 0.305 80 V C 1.066 177.116 176.094 -0.073 0.000 1.065 80 V CA -0.187 62.126 62.300 0.021 0.000 1.116 80 V CB 0.160 31.917 31.823 -0.110 0.000 0.968 80 V HN 0.131 nan 8.190 nan 0.000 0.487 81 E N 4.509 124.685 120.200 -0.041 0.000 2.417 81 E HA 0.049 4.398 4.350 -0.002 0.000 0.261 81 E C -0.102 176.356 176.600 -0.237 0.000 1.000 81 E CA 0.042 56.360 56.400 -0.136 0.000 0.919 81 E CB 0.327 29.998 29.700 -0.049 0.000 0.955 81 E HN 0.701 nan 8.360 nan 0.000 0.455 82 N N 3.089 121.581 118.700 -0.346 0.000 2.483 82 N HA 0.303 5.042 4.740 -0.002 0.000 0.285 82 N C 0.005 175.251 175.510 -0.440 0.000 1.210 82 N CA -0.757 52.112 53.050 -0.302 0.000 0.931 82 N CB 0.993 39.322 38.487 -0.263 0.000 1.220 82 N HN 0.465 nan 8.380 nan 0.000 0.542 83 I N -0.796 119.653 120.570 -0.202 0.000 2.692 83 I HA 0.018 4.186 4.170 -0.002 0.000 0.284 83 I C 0.092 176.051 176.117 -0.262 0.000 1.159 83 I CA -0.074 61.121 61.300 -0.175 0.000 1.423 83 I CB 0.245 38.234 38.000 -0.019 0.000 1.380 83 I HN 0.589 nan 8.210 nan 0.000 0.580 84 Y N 2.618 122.925 120.300 0.010 0.000 2.523 84 Y HA 0.107 4.656 4.550 -0.002 0.000 0.279 84 Y C 1.554 177.474 175.900 0.033 0.000 1.139 84 Y CA -0.004 58.102 58.100 0.009 0.000 1.296 84 Y CB -0.301 38.134 38.460 -0.041 0.000 1.045 84 Y HN 0.594 nan 8.280 nan 0.000 0.538 85 S N 0.446 116.213 115.700 0.113 0.000 2.563 85 S HA 0.164 4.632 4.470 -0.002 0.000 0.284 85 S C -0.046 174.605 174.600 0.084 0.000 1.331 85 S CA -0.487 57.737 58.200 0.041 0.000 1.047 85 S CB 1.060 64.197 63.200 -0.106 0.000 0.859 85 S HN -0.055 nan 8.310 nan 0.000 0.514 86 V N 4.085 124.036 119.914 0.062 0.000 2.350 86 V HA 0.343 4.462 4.120 -0.002 0.000 0.276 86 V C 0.051 176.151 176.094 0.010 0.000 1.028 86 V CA -0.379 61.976 62.300 0.092 0.000 0.860 86 V CB 0.383 32.264 31.823 0.096 0.000 0.990 86 V HN 0.694 nan 8.190 nan 0.000 0.453 87 I N 4.028 124.594 120.570 -0.007 0.000 2.385 87 I HA 0.308 4.477 4.170 -0.002 0.000 0.294 87 I C 1.386 177.408 176.117 -0.160 0.000 0.988 87 I CA -0.220 60.963 61.300 -0.195 0.000 1.265 87 I CB 1.365 39.113 38.000 -0.420 0.000 1.388 87 I HN 0.617 nan 8.210 nan 0.000 0.480 88 N N 4.350 122.955 118.700 -0.159 0.000 2.251 88 N HA -0.126 4.612 4.740 -0.002 0.000 0.181 88 N C -0.143 175.387 175.510 0.033 0.000 1.019 88 N CA 0.509 53.534 53.050 -0.042 0.000 0.862 88 N CB 0.253 38.744 38.487 0.006 0.000 0.992 88 N HN 0.487 nan 8.380 nan 0.000 0.429 89 Y N 0.954 121.329 120.300 0.125 0.000 2.982 89 Y HA -0.231 4.317 4.550 -0.003 0.000 0.192 89 Y C 0.567 176.498 175.900 0.053 0.000 1.397 89 Y CA 0.413 58.562 58.100 0.082 0.000 0.844 89 Y CB -2.519 36.006 38.460 0.108 0.000 1.290 89 Y HN 0.052 nan 8.280 nan 0.000 0.408 90 S N -1.872 113.931 115.700 0.172 0.000 3.783 90 S HA -0.011 4.458 4.470 -0.002 0.000 0.360 90 S C 1.314 175.966 174.600 0.086 0.000 1.006 90 S CA 1.286 59.547 58.200 0.102 0.000 1.115 90 S CB -1.426 61.826 63.200 0.087 0.000 0.893 90 S HN 2.367 nan 8.310 nan 0.000 0.475 91 G N -1.657 107.193 108.800 0.082 0.000 2.136 91 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.242 91 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.242 91 G C -0.072 174.874 174.900 0.077 0.000 0.989 91 G CA -0.052 45.087 45.100 0.065 0.000 0.682 91 G HN 1.506 nan 8.290 nan 0.000 0.522 92 V N 0.908 120.890 119.914 0.113 0.000 2.349 92 V HA 0.417 4.536 4.120 -0.002 0.000 0.284 92 V C -0.040 176.145 176.094 0.152 0.000 1.014 92 V CA -1.667 60.707 62.300 0.122 0.000 0.826 92 V CB 1.427 33.333 31.823 0.139 0.000 1.009 92 V HN 0.264 nan 8.190 nan 0.000 0.431 93 N N 3.943 122.713 118.700 0.117 0.000 2.518 93 N HA 0.287 5.026 4.740 -0.002 0.000 0.266 93 N C -0.407 175.210 175.510 0.178 0.000 1.196 93 N CA 0.288 53.413 53.050 0.124 0.000 0.947 93 N CB 0.662 39.205 38.487 0.093 0.000 1.098 93 N HN 0.688 nan 8.380 nan 0.000 0.450 94 N N -0.094 118.746 118.700 0.233 0.000 2.260 94 N HA 0.387 5.125 4.740 -0.002 0.000 0.293 94 N C -0.767 174.957 175.510 0.358 0.000 1.058 94 N CA -0.363 52.897 53.050 0.350 0.000 0.824 94 N CB 2.180 41.032 38.487 0.609 0.000 1.551 94 N HN 0.532 nan 8.380 nan 0.000 0.475 95 T N -2.453 112.254 114.554 0.255 0.000 2.888 95 T HA 0.577 4.926 4.350 -0.002 0.000 0.288 95 T C 0.388 174.909 174.700 -0.299 0.000 1.063 95 T CA -0.745 61.458 62.100 0.172 0.000 1.010 95 T CB 1.611 70.563 68.868 0.141 0.000 1.214 95 T HN 0.342 nan 8.240 nan 0.000 0.533 96 A N 0.342 122.935 122.820 -0.378 0.000 2.648 96 A HA 0.293 4.612 4.320 -0.002 0.000 0.269 96 A C 1.247 178.111 177.584 -1.201 0.000 1.392 96 A CA -0.360 51.110 52.037 -0.946 0.000 1.019 96 A CB -1.689 17.162 19.000 -0.248 0.000 1.009 96 A HN 0.939 nan 8.150 nan 0.000 0.565 97 Y N -0.280 119.189 120.300 -1.384 0.000 2.315 97 Y HA -0.308 4.241 4.550 -0.002 0.000 0.288 97 Y C 1.756 177.309 175.900 -0.579 0.000 1.154 97 Y CA 1.740 59.093 58.100 -1.247 0.000 1.229 97 Y CB -1.035 36.858 38.460 -0.944 0.000 0.980 97 Y HN 0.645 nan 8.280 nan 0.000 0.540 98 H N -1.476 116.757 119.070 -1.396 0.000 2.548 98 H HA 0.390 4.944 4.556 -0.003 0.000 0.265 98 H C 1.902 176.559 175.328 -1.119 0.000 0.969 98 H CA -0.309 55.000 56.048 -1.233 0.000 1.155 98 H CB -0.404 28.603 29.762 -1.258 0.000 1.394 98 H HN 0.404 nan 8.280 nan 0.000 0.570 99 G N 0.039 108.425 108.800 -0.689 0.000 2.162 99 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.260 99 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.260 99 G C 0.294 175.027 174.900 -0.278 0.000 0.976 99 G CA 0.587 45.446 45.100 -0.402 0.000 0.655 99 G HN 0.496 nan 8.290 nan 0.000 0.533 100 Y N -1.464 118.853 120.300 0.028 0.000 2.466 100 Y HA 0.376 4.924 4.550 -0.003 0.000 0.272 100 Y C 0.932 177.037 175.900 0.341 0.000 1.169 100 Y CA -0.960 57.203 58.100 0.106 0.000 1.285 100 Y CB 0.273 38.738 38.460 0.009 0.000 1.078 100 Y HN 0.391 nan 8.280 nan 0.000 0.523 101 W N 1.561 122.985 121.300 0.206 0.000 2.024 101 W HA 0.695 5.356 4.660 0.000 0.000 0.318 101 W C 0.129 176.624 176.519 -0.040 0.000 0.817 101 W CA -2.057 55.364 57.345 0.127 0.000 1.745 101 W CB -0.482 29.028 29.460 0.083 0.000 1.940 101 W HN -0.168 nan 8.180 nan 0.000 0.346 102 A N 1.876 124.742 122.820 0.076 0.000 2.407 102 A HA 0.425 4.744 4.320 -0.002 0.000 0.248 102 A C 1.367 178.871 177.584 -0.133 0.000 1.082 102 A CA 0.201 52.084 52.037 -0.257 0.000 0.785 102 A CB 0.947 19.405 19.000 -0.903 0.000 1.020 102 A HN 0.600 nan 8.150 nan 0.000 0.489 103 R N -0.670 119.734 120.500 -0.159 0.000 2.302 103 R HA 0.112 4.451 4.340 -0.002 0.000 0.187 103 R C -0.950 175.441 176.300 0.152 0.000 0.904 103 R CA 0.386 56.513 56.100 0.044 0.000 1.105 103 R CB 0.600 30.892 30.300 -0.013 0.000 1.239 103 R HN 0.811 nan 8.270 nan 0.000 0.620 104 D N -0.648 119.774 120.400 0.036 0.000 2.763 104 D HA 0.116 4.755 4.640 -0.002 0.000 0.235 104 D C -0.564 175.854 176.300 0.197 0.000 1.334 104 D CA -0.430 53.717 54.000 0.244 0.000 0.950 104 D CB 1.055 41.986 40.800 0.217 0.000 1.433 104 D HN -0.032 nan 8.370 nan 0.000 0.580 105 F N 1.870 122.048 119.950 0.380 0.000 2.811 105 F HA 0.202 4.728 4.527 -0.002 0.000 0.301 105 F C 2.040 178.101 175.800 0.436 0.000 1.151 105 F CA 0.356 58.578 58.000 0.371 0.000 1.412 105 F CB 0.356 39.531 39.000 0.291 0.000 1.113 105 F HN 0.137 nan 8.300 nan 0.000 0.579 106 K N -0.181 120.478 120.400 0.431 0.000 2.358 106 K HA 0.162 4.480 4.320 -0.002 0.000 0.200 106 K C 0.323 177.010 176.600 0.145 0.000 1.030 106 K CA 0.187 56.603 56.287 0.214 0.000 1.097 106 K CB 0.556 33.152 32.500 0.159 0.000 0.862 106 K HN 0.140 nan 8.250 nan 0.000 0.534 107 K N 0.747 121.293 120.400 0.242 0.000 2.395 107 K HA 0.242 4.561 4.320 -0.002 0.000 0.245 107 K C -0.171 176.602 176.600 0.289 0.000 1.017 107 K CA -0.662 55.736 56.287 0.185 0.000 0.852 107 K CB 1.912 34.490 32.500 0.132 0.000 1.311 107 K HN -0.055 nan 8.250 nan 0.000 0.452 108 T N -1.436 113.274 114.554 0.260 0.000 2.902 108 T HA 0.169 4.518 4.350 -0.002 0.000 0.280 108 T C 0.194 174.955 174.700 0.101 0.000 0.992 108 T CA -0.855 61.443 62.100 0.330 0.000 1.015 108 T CB 0.815 69.948 68.868 0.442 0.000 1.044 108 T HN 0.445 nan 8.240 nan 0.000 0.520 109 N N 2.662 121.337 118.700 -0.041 0.000 2.405 109 N HA 0.162 4.901 4.740 -0.002 0.000 0.260 109 N C -1.326 173.996 175.510 -0.312 0.000 1.152 109 N CA -2.381 50.484 53.050 -0.308 0.000 0.948 109 N CB 1.025 39.099 38.487 -0.687 0.000 1.111 109 N HN 0.384 nan 8.380 nan 0.000 0.485 110 P HA -0.105 nan 4.420 nan 0.000 0.225 110 P C 0.713 177.890 177.300 -0.207 0.000 1.148 110 P CA 0.732 63.757 63.100 -0.126 0.000 0.779 110 P CB 0.232 31.912 31.700 -0.033 0.000 0.780 111 A N -1.090 121.532 122.820 -0.330 0.000 2.014 111 A HA -0.146 4.172 4.320 -0.002 0.000 0.218 111 A C 1.939 179.415 177.584 -0.181 0.000 1.163 111 A CA 0.953 52.800 52.037 -0.316 0.000 0.652 111 A CB -1.288 17.394 19.000 -0.530 0.000 0.808 111 A HN 0.063 nan 8.150 nan 0.000 0.449 112 Y N -0.679 119.333 120.300 -0.481 0.000 2.314 112 Y HA 0.374 4.923 4.550 -0.001 0.000 0.294 112 Y C 1.565 176.920 175.900 -0.908 0.000 1.119 112 Y CA 0.162 57.724 58.100 -0.897 0.000 1.179 112 Y CB -0.640 36.904 38.460 -1.526 0.000 1.025 112 Y HN 0.411 nan 8.280 nan 0.000 0.541 113 G N -1.055 107.463 108.800 -0.470 0.000 2.359 113 G HA2 0.284 4.243 3.960 -0.002 0.000 0.293 113 G HA3 0.284 4.243 3.960 -0.002 0.000 0.293 113 G C -0.706 174.307 174.900 0.187 0.000 1.300 113 G CA -0.518 44.575 45.100 -0.012 0.000 0.888 113 G HN 0.166 nan 8.290 nan 0.000 0.541 114 T N -1.599 113.136 114.554 0.302 0.000 2.824 114 T HA 0.488 4.837 4.350 -0.002 0.000 0.277 114 T C 1.727 176.682 174.700 0.426 0.000 0.975 114 T CA -0.227 62.043 62.100 0.283 0.000 0.966 114 T CB 1.066 70.043 68.868 0.181 0.000 1.054 114 T HN 0.374 nan 8.240 nan 0.000 0.533 115 M N 0.090 119.872 119.600 0.304 0.000 2.202 115 M HA -0.105 4.374 4.480 -0.002 0.000 0.262 115 M C 2.238 178.702 176.300 0.272 0.000 1.063 115 M CA 1.636 57.104 55.300 0.280 0.000 1.097 115 M CB -1.368 31.318 32.600 0.142 0.000 1.382 115 M HN 0.813 nan 8.290 nan 0.000 0.413 116 Q N 0.695 120.624 119.800 0.214 0.000 2.172 116 Q HA -0.114 4.225 4.340 -0.002 0.000 0.200 116 Q C 1.320 177.439 176.000 0.198 0.000 0.964 116 Q CA 1.503 57.407 55.803 0.167 0.000 0.855 116 Q CB -0.142 28.669 28.738 0.121 0.000 0.918 116 Q HN 0.397 nan 8.270 nan 0.000 0.444 117 D N -0.747 119.826 120.400 0.288 0.000 2.178 117 D HA -0.123 4.516 4.640 -0.002 0.000 0.202 117 D C 1.447 177.937 176.300 0.316 0.000 0.974 117 D CA 0.637 54.836 54.000 0.331 0.000 0.841 117 D CB -0.254 40.825 40.800 0.464 0.000 0.953 117 D HN 0.287 nan 8.370 nan 0.000 0.478 118 F N 1.791 121.842 119.950 0.168 0.000 2.113 118 F HA -0.129 4.396 4.527 -0.003 0.000 0.297 118 F C 2.153 177.881 175.800 -0.121 0.000 1.103 118 F CA 1.297 59.164 58.000 -0.223 0.000 1.248 118 F CB 0.188 39.051 39.000 -0.229 0.000 0.999 118 F HN -0.219 nan 8.300 nan 0.000 0.475 119 K N 0.159 120.594 120.400 0.057 0.000 2.063 119 K HA -0.200 4.118 4.320 -0.002 0.000 0.208 119 K C 1.676 178.209 176.600 -0.112 0.000 1.048 119 K CA 1.667 57.931 56.287 -0.039 0.000 0.928 119 K CB -0.362 32.171 32.500 0.056 0.000 0.713 119 K HN 0.228 nan 8.250 nan 0.000 0.442 120 N N 1.093 119.767 118.700 -0.044 0.000 2.149 120 N HA -0.176 4.562 4.740 -0.002 0.000 0.188 120 N C 1.637 177.083 175.510 -0.106 0.000 1.019 120 N CA 0.868 53.896 53.050 -0.038 0.000 0.857 120 N CB -0.315 38.189 38.487 0.028 0.000 0.997 120 N HN 0.063 nan 8.380 nan 0.000 0.426 121 L N 0.807 121.913 121.223 -0.195 0.000 2.027 121 L HA -0.035 4.304 4.340 -0.002 0.000 0.206 121 L C 1.800 178.447 176.870 -0.371 0.000 1.074 121 L CA 1.344 56.021 54.840 -0.272 0.000 0.745 121 L CB -0.596 41.214 42.059 -0.415 0.000 0.898 121 L HN 0.033 nan 8.230 nan 0.000 0.433 122 I N 0.165 120.411 120.570 -0.541 0.000 2.151 122 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 122 I C 2.217 178.022 176.117 -0.520 0.000 1.080 122 I CA 1.537 62.472 61.300 -0.608 0.000 1.339 122 I CB -1.475 36.206 38.000 -0.532 0.000 1.039 122 I HN 0.349 nan 8.210 nan 0.000 0.409 123 D N 0.171 120.412 120.400 -0.264 0.000 2.123 123 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 123 D C 2.180 178.454 176.300 -0.044 0.000 0.976 123 D CA 1.443 55.377 54.000 -0.111 0.000 0.831 123 D CB -0.263 40.510 40.800 -0.045 0.000 0.974 123 D HN 0.276 nan 8.370 nan 0.000 0.469 124 T N 0.919 115.456 114.554 -0.030 0.000 2.788 124 T HA -0.093 4.255 4.350 -0.002 0.000 0.268 124 T C 2.017 176.799 174.700 0.136 0.000 1.044 124 T CA 1.359 63.511 62.100 0.086 0.000 1.139 124 T CB -0.192 68.699 68.868 0.040 0.000 0.867 124 T HN 0.177 nan 8.240 nan 0.000 0.454 125 A N 1.654 124.460 122.820 -0.023 0.000 1.858 125 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 125 A C 2.114 179.758 177.584 0.100 0.000 1.190 125 A CA 1.565 53.597 52.037 -0.008 0.000 0.617 125 A CB -0.904 18.018 19.000 -0.130 0.000 0.827 125 A HN 0.473 nan 8.150 nan 0.000 0.443 126 H N -0.108 118.965 119.070 0.005 0.000 2.353 126 H HA 0.006 4.561 4.556 -0.002 0.000 0.300 126 H C 2.466 177.785 175.328 -0.014 0.000 1.090 126 H CA 1.088 57.129 56.048 -0.012 0.000 1.327 126 H CB -0.866 28.880 29.762 -0.026 0.000 1.383 126 H HN 0.498 nan 8.280 nan 0.000 0.508 127 A N 0.753 123.633 122.820 0.100 0.000 2.024 127 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 127 A C 1.345 178.830 177.584 -0.166 0.000 1.164 127 A CA 1.456 53.464 52.037 -0.049 0.000 0.643 127 A CB -0.448 18.483 19.000 -0.115 0.000 0.806 127 A HN 0.519 nan 8.150 nan 0.000 0.451 128 H N -0.646 118.431 119.070 0.011 0.000 2.488 128 H HA 0.124 4.680 4.556 -0.001 0.000 0.294 128 H C -0.160 175.164 175.328 -0.007 0.000 1.088 128 H CA -0.098 55.949 56.048 -0.002 0.000 1.086 128 H CB -0.037 29.723 29.762 -0.003 0.000 1.569 128 H HN 0.489 nan 8.280 nan 0.000 0.548 129 N N 1.032 119.773 118.700 0.068 0.000 2.721 129 N HA -0.192 4.546 4.740 -0.002 0.000 0.249 129 N C -0.345 175.175 175.510 0.017 0.000 1.072 129 N CA 0.691 53.753 53.050 0.019 0.000 0.710 129 N CB -1.304 37.171 38.487 -0.021 0.000 0.993 129 N HN 0.484 nan 8.380 nan 0.000 0.547 130 I N 0.692 121.303 120.570 0.069 0.000 2.404 130 I HA 0.202 4.371 4.170 -0.002 0.000 0.293 130 I C 0.622 176.809 176.117 0.118 0.000 0.992 130 I CA -0.587 60.748 61.300 0.059 0.000 1.149 130 I CB 1.530 39.562 38.000 0.053 0.000 1.315 130 I HN -0.191 nan 8.210 nan 0.000 0.446 131 K N 4.365 124.813 120.400 0.079 0.000 2.118 131 K HA 0.600 4.918 4.320 -0.002 0.000 0.264 131 K C -1.015 175.723 176.600 0.230 0.000 1.000 131 K CA -0.601 55.775 56.287 0.149 0.000 0.929 131 K CB 1.815 34.291 32.500 -0.040 0.000 1.021 131 K HN 0.261 nan 8.250 nan 0.000 0.463 132 V N 4.014 124.085 119.914 0.261 0.000 2.444 132 V HA 0.368 4.486 4.120 -0.002 0.000 0.294 132 V C -0.421 175.836 176.094 0.271 0.000 1.022 132 V CA -0.739 61.675 62.300 0.191 0.000 0.850 132 V CB 1.272 33.096 31.823 0.003 0.000 0.992 132 V HN 0.596 nan 8.190 nan 0.000 0.426 133 I N 6.021 126.767 120.570 0.293 0.000 2.412 133 I HA 0.557 4.726 4.170 -0.002 0.000 0.296 133 I C -0.150 176.103 176.117 0.228 0.000 0.987 133 I CA -0.588 60.851 61.300 0.233 0.000 1.180 133 I CB 1.774 39.898 38.000 0.207 0.000 1.340 133 I HN 0.602 nan 8.210 nan 0.000 0.455 134 I N 1.182 121.841 120.570 0.147 0.000 2.562 134 I HA 0.555 4.723 4.170 -0.002 0.000 0.301 134 I C -0.710 175.478 176.117 0.118 0.000 1.003 134 I CA -0.869 60.519 61.300 0.148 0.000 1.127 134 I CB 1.443 39.479 38.000 0.061 0.000 1.304 134 I HN 0.302 nan 8.210 nan 0.000 0.446 135 D N 3.947 124.461 120.400 0.191 0.000 2.372 135 D HA 0.313 4.951 4.640 -0.002 0.000 0.243 135 D C -1.270 175.167 176.300 0.227 0.000 1.121 135 D CA 0.706 54.823 54.000 0.195 0.000 0.898 135 D CB 1.322 42.259 40.800 0.229 0.000 1.202 135 D HN 0.509 nan 8.370 nan 0.000 0.428 136 F N 0.347 120.325 119.950 0.047 0.000 2.557 136 F HA 0.466 4.991 4.527 -0.003 0.000 0.316 136 F C -0.887 174.987 175.800 0.123 0.000 1.141 136 F CA -0.712 57.342 58.000 0.089 0.000 0.922 136 F CB 1.507 40.568 39.000 0.102 0.000 1.194 136 F HN 0.314 nan 8.300 nan 0.000 0.443 137 A N 7.216 129.883 122.820 -0.254 0.000 3.064 137 A HA 0.436 4.754 4.320 -0.002 0.000 0.339 137 A C -2.363 175.052 177.584 -0.282 0.000 1.078 137 A CA -1.171 50.765 52.037 -0.169 0.000 0.869 137 A CB -0.292 18.664 19.000 -0.072 0.000 1.067 137 A HN 0.472 nan 8.150 nan 0.000 0.480 138 P HA -0.035 nan 4.420 nan 0.000 0.249 138 P C 0.613 177.826 177.300 -0.146 0.000 1.241 138 P CA 0.558 63.461 63.100 -0.328 0.000 0.781 138 P CB 0.155 31.709 31.700 -0.245 0.000 1.088 139 N N 0.694 119.314 118.700 -0.132 0.000 2.376 139 N HA -0.084 4.654 4.740 -0.002 0.000 0.177 139 N C 0.732 176.273 175.510 0.051 0.000 1.024 139 N CA 0.460 53.524 53.050 0.023 0.000 0.893 139 N CB 0.003 38.547 38.487 0.095 0.000 0.980 139 N HN 0.294 nan 8.380 nan 0.000 0.439 140 H N -5.482 113.642 119.070 0.090 0.000 2.918 140 H HA 0.304 4.858 4.556 -0.003 0.000 0.303 140 H C -0.449 175.015 175.328 0.227 0.000 1.380 140 H CA -0.613 55.508 56.048 0.123 0.000 1.134 140 H CB 0.962 30.783 29.762 0.098 0.000 1.842 140 H HN -0.166 nan 8.280 nan 0.000 0.533 141 T N -0.202 114.590 114.554 0.397 0.000 3.556 141 T HA 0.282 4.630 4.350 -0.002 0.000 0.204 141 T C 0.199 175.093 174.700 0.324 0.000 0.896 141 T CA 1.179 63.482 62.100 0.339 0.000 1.380 141 T CB -0.187 68.917 68.868 0.393 0.000 1.584 141 T HN 0.831 nan 8.240 nan 0.000 0.411 142 S N 0.367 116.135 115.700 0.114 0.000 2.656 142 S HA 0.631 5.099 4.470 -0.002 0.000 0.273 142 S C -3.211 171.199 174.600 -0.317 0.000 1.168 142 S CA -1.366 56.770 58.200 -0.107 0.000 0.817 142 S CB 1.036 64.179 63.200 -0.096 0.000 1.146 142 S HN 0.120 nan 8.310 nan 0.000 0.475 143 P HA 0.415 nan 4.420 nan 0.000 0.261 143 P C -0.994 176.188 177.300 -0.197 0.000 1.183 143 P CA 0.493 63.405 63.100 -0.313 0.000 0.761 143 P CB 0.252 31.711 31.700 -0.403 0.000 0.785 144 A N 2.672 125.449 122.820 -0.071 0.000 2.572 144 A HA 0.704 5.023 4.320 -0.002 0.000 0.295 144 A C -0.910 176.712 177.584 0.062 0.000 1.072 144 A CA -0.503 51.493 52.037 -0.067 0.000 0.691 144 A CB 1.685 20.421 19.000 -0.439 0.000 1.291 144 A HN 0.328 nan 8.150 nan 0.000 0.404 145 S N 0.146 115.980 115.700 0.223 0.000 2.647 145 S HA 0.468 4.937 4.470 -0.002 0.000 0.300 145 S C 1.038 175.787 174.600 0.248 0.000 1.129 145 S CA 0.187 58.489 58.200 0.171 0.000 1.029 145 S CB 1.131 64.361 63.200 0.050 0.000 1.007 145 S HN 1.668 nan 8.310 nan 0.000 0.484 146 S N 3.250 119.144 115.700 0.323 0.000 2.423 146 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 146 S C 1.043 175.653 174.600 0.017 0.000 1.014 146 S CA 0.926 59.184 58.200 0.097 0.000 0.965 146 S CB -0.336 62.771 63.200 -0.154 0.000 0.785 146 S HN 0.748 nan 8.310 nan 0.000 0.495 147 D N 1.783 122.199 120.400 0.026 0.000 2.183 147 D HA 0.023 4.662 4.640 -0.002 0.000 0.203 147 D C 0.066 176.369 176.300 0.005 0.000 0.969 147 D CA 1.121 55.119 54.000 -0.004 0.000 0.842 147 D CB -0.206 40.587 40.800 -0.012 0.000 0.957 147 D HN 0.455 nan 8.370 nan 0.000 0.484 148 D N -0.237 120.181 120.400 0.030 0.000 2.438 148 D HA 0.118 4.757 4.640 -0.002 0.000 0.257 148 D C -1.858 174.492 176.300 0.082 0.000 1.148 148 D CA -2.118 51.908 54.000 0.044 0.000 0.902 148 D CB 1.566 42.387 40.800 0.035 0.000 1.062 148 D HN -0.100 nan 8.370 nan 0.000 0.518 149 P HA -0.129 nan 4.420 nan 0.000 0.226 149 P C 0.891 178.218 177.300 0.045 0.000 1.146 149 P CA 0.627 63.754 63.100 0.045 0.000 0.773 149 P CB 0.195 31.904 31.700 0.015 0.000 0.772 150 S N -1.717 114.018 115.700 0.059 0.000 2.528 150 S HA 0.009 4.478 4.470 -0.002 0.000 0.219 150 S C 0.533 175.171 174.600 0.063 0.000 0.985 150 S CA -0.643 57.584 58.200 0.045 0.000 0.914 150 S CB -1.195 62.030 63.200 0.041 0.000 0.776 150 S HN 0.074 nan 8.310 nan 0.000 0.526 151 F N 3.448 123.369 119.950 -0.048 0.000 2.495 151 F HA 0.468 4.993 4.527 -0.003 0.000 0.365 151 F C 1.080 176.823 175.800 -0.095 0.000 1.090 151 F CA 0.065 58.019 58.000 -0.078 0.000 1.235 151 F CB 0.146 39.097 39.000 -0.082 0.000 1.119 151 F HN 0.508 nan 8.300 nan 0.000 0.562 152 A N 4.560 126.785 122.820 -0.991 0.000 5.481 152 A HA -0.368 3.951 4.320 -0.002 0.000 0.318 152 A C 0.884 178.241 177.584 -0.378 0.000 1.837 152 A CA 1.549 53.088 52.037 -0.830 0.000 0.717 152 A CB -1.372 16.897 19.000 -1.217 0.000 1.349 152 A HN 0.847 nan 8.150 nan 0.000 0.388 153 E N 1.160 121.200 120.200 -0.267 0.000 2.499 153 E HA 0.233 4.582 4.350 -0.002 0.000 0.207 153 E C 0.398 176.956 176.600 -0.070 0.000 1.034 153 E CA 0.352 56.695 56.400 -0.095 0.000 1.098 153 E CB -0.172 29.530 29.700 0.003 0.000 1.148 153 E HN 0.654 nan 8.360 nan 0.000 0.447 154 N N 0.827 119.456 118.700 -0.119 0.000 2.696 154 N HA -0.253 4.486 4.740 -0.002 0.000 0.249 154 N C 0.694 176.150 175.510 -0.091 0.000 1.090 154 N CA 0.448 53.463 53.050 -0.059 0.000 0.716 154 N CB -0.843 37.642 38.487 -0.004 0.000 1.020 154 N HN 0.588 nan 8.380 nan 0.000 0.548 155 G N 0.035 108.752 108.800 -0.139 0.000 2.233 155 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.270 155 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.270 155 G C 0.240 175.156 174.900 0.028 0.000 1.011 155 G CA 0.805 45.826 45.100 -0.132 0.000 0.762 155 G HN 0.668 nan 8.290 nan 0.000 0.511 156 R N -1.049 119.494 120.500 0.071 0.000 2.623 156 R HA 0.367 4.706 4.340 -0.002 0.000 0.271 156 R C 0.118 176.520 176.300 0.169 0.000 1.043 156 R CA -0.248 55.914 56.100 0.103 0.000 1.083 156 R CB 0.497 30.823 30.300 0.042 0.000 0.974 156 R HN 0.239 nan 8.270 nan 0.000 0.436 157 L N 4.075 125.336 121.223 0.063 0.000 2.313 157 L HA 0.375 4.713 4.340 -0.002 0.000 0.283 157 L C -1.448 175.326 176.870 -0.159 0.000 1.013 157 L CA -0.404 54.476 54.840 0.066 0.000 0.816 157 L CB 1.025 43.089 42.059 0.008 0.000 1.236 157 L HN 0.431 nan 8.230 nan 0.000 0.419 158 Y N 2.091 122.422 120.300 0.051 0.000 2.487 158 Y HA 0.473 5.022 4.550 -0.002 0.000 0.337 158 Y C -0.354 175.604 175.900 0.096 0.000 1.076 158 Y CA -0.771 57.362 58.100 0.055 0.000 1.115 158 Y CB 1.742 40.261 38.460 0.097 0.000 1.235 158 Y HN 0.513 nan 8.280 nan 0.000 0.468 159 D N 2.527 123.078 120.400 0.251 0.000 2.464 159 D HA 0.123 4.761 4.640 -0.002 0.000 0.243 159 D C -0.276 176.208 176.300 0.306 0.000 1.104 159 D CA -0.186 54.031 54.000 0.361 0.000 0.883 159 D CB -0.048 40.886 40.800 0.225 0.000 1.050 159 D HN 0.587 nan 8.370 nan 0.000 0.524 160 N N 3.318 122.206 118.700 0.314 0.000 2.727 160 N HA -0.246 4.493 4.740 -0.002 0.000 0.249 160 N C 0.927 176.538 175.510 0.169 0.000 1.048 160 N CA 1.581 54.752 53.050 0.202 0.000 0.714 160 N CB -0.959 37.617 38.487 0.150 0.000 0.959 160 N HN 0.882 nan 8.380 nan 0.000 0.544 161 G N -1.190 107.735 108.800 0.207 0.000 2.284 161 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.230 161 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.230 161 G C -0.028 175.054 174.900 0.303 0.000 1.021 161 G CA 0.194 45.399 45.100 0.175 0.000 0.619 161 G HN 0.494 nan 8.290 nan 0.000 0.510 162 N N 1.626 120.478 118.700 0.254 0.000 2.422 162 N HA 0.336 5.075 4.740 -0.002 0.000 0.264 162 N C 0.110 175.694 175.510 0.123 0.000 1.063 162 N CA -0.387 52.775 53.050 0.187 0.000 0.959 162 N CB 1.650 40.200 38.487 0.105 0.000 1.087 162 N HN 0.318 nan 8.380 nan 0.000 0.483 163 L N 4.065 125.290 121.223 0.005 0.000 2.477 163 L HA 0.029 4.368 4.340 -0.002 0.000 0.272 163 L C 0.966 177.698 176.870 -0.230 0.000 1.157 163 L CA 0.266 54.887 54.840 -0.365 0.000 0.889 163 L CB 0.387 42.235 42.059 -0.351 0.000 1.158 163 L HN 0.590 nan 8.230 nan 0.000 0.473 164 L N 5.299 126.357 121.223 -0.275 0.000 2.145 164 L HA 0.274 4.613 4.340 -0.002 0.000 0.201 164 L C 1.038 177.810 176.870 -0.162 0.000 1.075 164 L CA 0.737 55.458 54.840 -0.199 0.000 0.773 164 L CB -0.148 41.755 42.059 -0.259 0.000 0.936 164 L HN 0.811 nan 8.230 nan 0.000 0.451 165 G N -1.534 107.175 108.800 -0.152 0.000 2.356 165 G HA2 0.463 4.422 3.960 -0.002 0.000 0.294 165 G HA3 0.463 4.422 3.960 -0.002 0.000 0.294 165 G C -1.537 173.418 174.900 0.091 0.000 1.423 165 G CA -0.072 45.011 45.100 -0.027 0.000 0.806 165 G HN 0.158 nan 8.290 nan 0.000 0.527 166 G N -1.853 107.023 108.800 0.127 0.000 2.816 166 G HA2 0.505 4.463 3.960 -0.002 0.000 0.288 166 G HA3 0.505 4.463 3.960 -0.002 0.000 0.288 166 G C 0.093 175.014 174.900 0.035 0.000 1.334 166 G CA -0.344 44.810 45.100 0.089 0.000 0.978 166 G HN 0.630 nan 8.290 nan 0.000 0.493 167 Y N 0.268 120.355 120.300 -0.356 0.000 2.286 167 Y HA 0.127 4.676 4.550 -0.001 0.000 0.293 167 Y C 1.893 177.724 175.900 -0.115 0.000 1.124 167 Y CA 1.197 59.031 58.100 -0.444 0.000 1.178 167 Y CB -0.027 38.121 38.460 -0.520 0.000 1.010 167 Y HN 0.323 nan 8.280 nan 0.000 0.536 168 T N 2.131 116.636 114.554 -0.081 0.000 2.851 168 T HA 0.070 4.418 4.350 -0.002 0.000 0.298 168 T C -0.125 174.504 174.700 -0.119 0.000 0.977 168 T CA -0.081 61.946 62.100 -0.121 0.000 1.126 168 T CB 0.174 69.013 68.868 -0.048 0.000 0.916 168 T HN 0.358 nan 8.240 nan 0.000 0.529 169 N N 2.008 120.609 118.700 -0.165 0.000 2.696 169 N HA -0.164 4.575 4.740 -0.002 0.000 0.256 169 N C -0.980 174.475 175.510 -0.092 0.000 1.031 169 N CA 0.301 53.272 53.050 -0.132 0.000 0.730 169 N CB -0.603 37.832 38.487 -0.087 0.000 0.894 169 N HN 0.652 nan 8.380 nan 0.000 0.544 170 D N -0.804 119.526 120.400 -0.117 0.000 2.631 170 D HA 0.257 4.896 4.640 -0.002 0.000 0.227 170 D C 0.985 177.254 176.300 -0.052 0.000 1.146 170 D CA -0.087 53.908 54.000 -0.008 0.000 1.009 170 D CB 0.147 41.025 40.800 0.129 0.000 1.057 170 D HN 0.285 nan 8.370 nan 0.000 0.509 171 T N 1.159 115.680 114.554 -0.055 0.000 2.746 171 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 171 T C 0.815 175.489 174.700 -0.044 0.000 1.039 171 T CA 0.948 63.012 62.100 -0.059 0.000 1.142 171 T CB -0.101 68.736 68.868 -0.052 0.000 0.866 171 T HN 0.537 nan 8.240 nan 0.000 0.444 172 Q N 2.066 121.846 119.800 -0.035 0.000 2.279 172 Q HA 0.324 4.663 4.340 -0.002 0.000 0.256 172 Q C -0.817 175.162 176.000 -0.036 0.000 0.937 172 Q CA -0.395 55.385 55.803 -0.039 0.000 0.933 172 Q CB 0.224 28.933 28.738 -0.049 0.000 1.189 172 Q HN 0.040 nan 8.270 nan 0.000 0.417 173 N N 3.249 121.928 118.700 -0.036 0.000 2.895 173 N HA 0.035 4.774 4.740 -0.002 0.000 0.277 173 N C -0.131 175.323 175.510 -0.093 0.000 1.185 173 N CA -0.076 52.965 53.050 -0.015 0.000 1.106 173 N CB 0.262 38.743 38.487 -0.009 0.000 1.422 173 N HN 0.613 nan 8.380 nan 0.000 0.521 174 L N 1.554 122.696 121.223 -0.134 0.000 2.291 174 L HA 0.205 4.544 4.340 -0.002 0.000 0.214 174 L C -0.282 176.174 176.870 -0.689 0.000 1.120 174 L CA 0.995 55.571 54.840 -0.440 0.000 0.799 174 L CB -0.534 41.188 42.059 -0.561 0.000 0.925 174 L HN 0.355 nan 8.230 nan 0.000 0.446 175 F N -2.754 117.077 119.950 -0.198 0.000 2.611 175 F HA 0.372 4.897 4.527 -0.003 0.000 0.324 175 F C 0.465 175.982 175.800 -0.473 0.000 1.061 175 F CA -1.080 56.733 58.000 -0.311 0.000 0.954 175 F CB 0.840 39.758 39.000 -0.137 0.000 1.301 175 F HN -0.218 nan 8.300 nan 0.000 0.482 176 H N -0.583 118.429 119.070 -0.097 0.000 2.580 176 H HA 0.285 4.840 4.556 -0.002 0.000 0.322 176 H C -0.988 174.029 175.328 -0.519 0.000 1.082 176 H CA -0.215 55.702 56.048 -0.218 0.000 1.383 176 H CB 0.522 30.329 29.762 0.075 0.000 1.450 176 H HN 0.517 nan 8.280 nan 0.000 0.505 177 H N 3.531 122.429 119.070 -0.285 0.000 2.386 177 H HA 0.108 4.663 4.556 -0.002 0.000 0.232 177 H C -0.685 174.406 175.328 -0.394 0.000 1.416 177 H CA -0.080 55.803 56.048 -0.276 0.000 1.285 177 H CB 0.072 29.632 29.762 -0.337 0.000 1.625 177 H HN 0.682 nan 8.280 nan 0.000 0.521 178 Y N 0.152 120.500 120.300 0.080 0.000 2.481 178 Y HA 0.349 4.897 4.550 -0.002 0.000 0.247 178 Y C 1.547 177.445 175.900 -0.003 0.000 1.151 178 Y CA 0.253 58.356 58.100 0.006 0.000 1.238 178 Y CB 0.741 39.170 38.460 -0.051 0.000 1.179 178 Y HN 0.644 nan 8.280 nan 0.000 0.524 179 G N -0.078 108.792 108.800 0.117 0.000 2.698 179 G HA2 0.064 4.023 3.960 -0.002 0.000 0.225 179 G HA3 0.064 4.023 3.960 -0.002 0.000 0.225 179 G C 0.081 174.994 174.900 0.021 0.000 1.345 179 G CA -0.670 44.468 45.100 0.063 0.000 0.871 179 G HN 0.582 nan 8.290 nan 0.000 0.540 180 G N -1.209 107.567 108.800 -0.039 0.000 2.434 180 G HA2 0.707 4.666 3.960 -0.002 0.000 0.330 180 G HA3 0.707 4.666 3.960 -0.002 0.000 0.330 180 G C 0.167 174.946 174.900 -0.202 0.000 1.155 180 G CA 0.903 45.931 45.100 -0.120 0.000 0.917 180 G HN 1.318 nan 8.290 nan 0.000 0.493 181 T N -0.780 113.557 114.554 -0.362 0.000 2.897 181 T HA 0.273 4.621 4.350 -0.002 0.000 0.294 181 T C 0.752 175.089 174.700 -0.606 0.000 1.004 181 T CA -0.050 61.743 62.100 -0.512 0.000 1.106 181 T CB 0.832 69.252 68.868 -0.746 0.000 0.949 181 T HN 0.574 nan 8.240 nan 0.000 0.520 182 D N 2.676 122.829 120.400 -0.412 0.000 2.395 182 D HA 0.065 4.704 4.640 -0.002 0.000 0.213 182 D C 0.498 176.745 176.300 -0.087 0.000 1.110 182 D CA -0.392 53.472 54.000 -0.226 0.000 0.835 182 D CB -0.740 40.008 40.800 -0.087 0.000 0.965 182 D HN 0.648 nan 8.370 nan 0.000 0.505 183 F N 0.575 120.456 119.950 -0.114 0.000 3.093 183 F HA -0.304 4.222 4.527 -0.001 0.000 0.287 183 F C 1.774 177.523 175.800 -0.086 0.000 0.882 183 F CA 0.603 58.532 58.000 -0.118 0.000 1.063 183 F CB -2.595 36.330 39.000 -0.124 0.000 1.097 183 F HN 0.137 nan 8.300 nan 0.000 0.604 184 S N -1.792 113.919 115.700 0.019 0.000 2.387 184 S HA 0.046 4.515 4.470 -0.002 0.000 0.226 184 S C 0.977 175.581 174.600 0.006 0.000 1.026 184 S CA 1.148 59.356 58.200 0.013 0.000 0.972 184 S CB -0.026 63.161 63.200 -0.022 0.000 0.814 184 S HN 0.631 nan 8.310 nan 0.000 0.477 185 T N -2.102 112.438 114.554 -0.024 0.000 2.865 185 T HA 0.623 4.972 4.350 -0.002 0.000 0.294 185 T C 0.850 175.520 174.700 -0.048 0.000 1.119 185 T CA -0.898 61.185 62.100 -0.029 0.000 1.007 185 T CB 0.827 69.656 68.868 -0.064 0.000 1.225 185 T HN -0.098 nan 8.240 nan 0.000 0.515 186 I N 0.735 121.289 120.570 -0.027 0.000 2.179 186 I HA -0.108 4.061 4.170 -0.002 0.000 0.242 186 I C 2.617 178.637 176.117 -0.161 0.000 1.088 186 I CA 1.825 63.102 61.300 -0.040 0.000 1.357 186 I CB -1.103 36.956 38.000 0.097 0.000 1.051 186 I HN 0.966 nan 8.210 nan 0.000 0.409 187 E N 1.078 121.085 120.200 -0.321 0.000 2.085 187 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 187 E C 2.106 178.569 176.600 -0.228 0.000 0.994 187 E CA 1.487 57.566 56.400 -0.535 0.000 0.801 187 E CB -0.147 29.051 29.700 -0.836 0.000 0.743 187 E HN 0.423 nan 8.360 nan 0.000 0.453 188 N N -0.019 118.567 118.700 -0.189 0.000 2.084 188 N HA -0.122 4.617 4.740 -0.002 0.000 0.190 188 N C 1.954 177.346 175.510 -0.197 0.000 1.030 188 N CA 1.499 54.452 53.050 -0.161 0.000 0.849 188 N CB -0.302 38.095 38.487 -0.150 0.000 1.012 188 N HN 0.242 nan 8.380 nan 0.000 0.423 189 G N 0.677 109.354 108.800 -0.205 0.000 2.509 189 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.218 189 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.218 189 G C 1.709 176.471 174.900 -0.229 0.000 1.124 189 G CA 0.104 45.063 45.100 -0.235 0.000 0.776 189 G HN 0.304 nan 8.290 nan 0.000 0.547 190 I N -1.138 119.273 120.570 -0.265 0.000 2.296 190 I HA -0.014 4.155 4.170 -0.002 0.000 0.242 190 I C 1.922 177.760 176.117 -0.465 0.000 1.087 190 I CA 0.848 61.908 61.300 -0.400 0.000 1.393 190 I CB -0.019 37.633 38.000 -0.579 0.000 1.093 190 I HN 0.109 nan 8.210 nan 0.000 0.421 191 Y N 0.792 120.997 120.300 -0.158 0.000 2.478 191 Y HA 0.212 4.761 4.550 -0.002 0.000 0.261 191 Y C 0.948 176.749 175.900 -0.165 0.000 1.127 191 Y CA 0.001 57.928 58.100 -0.289 0.000 1.288 191 Y CB -0.013 38.200 38.460 -0.413 0.000 1.084 191 Y HN -0.061 nan 8.280 nan 0.000 0.530 192 K N 0.581 120.972 120.400 -0.014 0.000 2.139 192 K HA 0.245 4.564 4.320 -0.002 0.000 0.243 192 K C -0.537 176.030 176.600 -0.055 0.000 0.983 192 K CA -1.057 55.233 56.287 0.006 0.000 0.890 192 K CB 0.623 33.077 32.500 -0.077 0.000 1.090 192 K HN -0.094 nan 8.250 nan 0.000 0.445 193 N N 1.285 119.954 118.700 -0.051 0.000 2.518 193 N HA 0.077 4.815 4.740 -0.002 0.000 0.266 193 N C -0.774 174.597 175.510 -0.232 0.000 1.196 193 N CA -0.320 52.672 53.050 -0.096 0.000 0.947 193 N CB 0.289 38.725 38.487 -0.085 0.000 1.098 193 N HN 0.266 nan 8.380 nan 0.000 0.450 194 L N 4.878 125.955 121.223 -0.244 0.000 2.283 194 L HA 0.199 4.537 4.340 -0.002 0.000 0.287 194 L C -0.380 176.299 176.870 -0.317 0.000 1.073 194 L CA 0.402 54.996 54.840 -0.410 0.000 0.822 194 L CB -0.993 40.893 42.059 -0.288 0.000 1.186 194 L HN 0.469 nan 8.230 nan 0.000 0.436 195 Y N 1.513 121.758 120.300 -0.092 0.000 2.865 195 Y HA -0.395 4.154 4.550 -0.002 0.000 0.468 195 Y C 1.324 177.168 175.900 -0.094 0.000 1.177 195 Y CA 1.174 59.232 58.100 -0.070 0.000 2.596 195 Y CB -1.259 37.170 38.460 -0.052 0.000 1.207 195 Y HN 0.780 nan 8.280 nan 0.000 0.627 196 D N -0.278 120.184 120.400 0.103 0.000 2.501 196 D HA 0.273 4.912 4.640 -0.002 0.000 0.224 196 D C -0.413 175.826 176.300 -0.102 0.000 1.202 196 D CA 0.104 54.100 54.000 -0.006 0.000 0.829 196 D CB -0.135 40.701 40.800 0.061 0.000 1.023 196 D HN 0.136 nan 8.370 nan 0.000 0.499 197 L N 1.823 122.976 121.223 -0.116 0.000 2.319 197 L HA 0.476 4.815 4.340 -0.002 0.000 0.280 197 L C 0.650 177.384 176.870 -0.227 0.000 1.099 197 L CA -1.126 53.605 54.840 -0.182 0.000 0.828 197 L CB 0.670 42.578 42.059 -0.253 0.000 1.150 197 L HN 0.113 nan 8.230 nan 0.000 0.442 198 A N 2.929 125.556 122.820 -0.323 0.000 2.515 198 A HA 0.090 4.409 4.320 -0.002 0.000 0.263 198 A C 0.121 177.734 177.584 0.048 0.000 1.096 198 A CA -0.243 51.516 52.037 -0.463 0.000 0.769 198 A CB -0.595 17.996 19.000 -0.681 0.000 1.040 198 A HN 0.713 nan 8.150 nan 0.000 0.505 199 D N 2.679 123.135 120.400 0.094 0.000 2.325 199 D HA 0.374 5.013 4.640 -0.002 0.000 0.251 199 D C 0.035 176.409 176.300 0.124 0.000 1.196 199 D CA 0.147 54.245 54.000 0.162 0.000 0.866 199 D CB 0.331 41.240 40.800 0.181 0.000 1.101 199 D HN 0.478 nan 8.370 nan 0.000 0.476 200 L N 3.430 124.610 121.223 -0.071 0.000 2.426 200 L HA 0.154 4.492 4.340 -0.002 0.000 0.271 200 L C 0.631 177.027 176.870 -0.791 0.000 1.169 200 L CA -0.324 54.228 54.840 -0.480 0.000 0.836 200 L CB 0.442 42.146 42.059 -0.592 0.000 1.112 200 L HN 0.423 nan 8.230 nan 0.000 0.465 201 N N 0.710 118.889 118.700 -0.869 0.000 2.589 201 N HA 0.127 4.865 4.740 -0.002 0.000 0.232 201 N C 0.408 175.564 175.510 -0.591 0.000 1.015 201 N CA -0.274 52.282 53.050 -0.823 0.000 0.931 201 N CB 0.392 38.495 38.487 -0.639 0.000 1.150 201 N HN 0.417 nan 8.380 nan 0.000 0.512 202 H N 1.043 119.878 119.070 -0.392 0.000 2.563 202 H HA 0.033 4.588 4.556 -0.002 0.000 0.272 202 H C 1.060 176.279 175.328 -0.182 0.000 1.005 202 H CA 0.492 56.224 56.048 -0.526 0.000 1.171 202 H CB 0.222 29.293 29.762 -1.151 0.000 1.351 202 H HN 0.515 nan 8.280 nan 0.000 0.602 203 N N 0.707 119.437 118.700 0.050 0.000 2.463 203 N HA -0.101 4.637 4.740 -0.002 0.000 0.181 203 N C -0.038 175.504 175.510 0.054 0.000 1.078 203 N CA 0.015 53.137 53.050 0.121 0.000 0.902 203 N CB 0.046 38.638 38.487 0.176 0.000 0.970 203 N HN 0.271 nan 8.380 nan 0.000 0.451 204 N N -0.531 118.147 118.700 -0.037 0.000 2.420 204 N HA 0.072 4.811 4.740 -0.002 0.000 0.262 204 N C 0.629 176.130 175.510 -0.014 0.000 1.144 204 N CA -0.095 52.925 53.050 -0.051 0.000 0.952 204 N CB 0.710 39.112 38.487 -0.142 0.000 1.081 204 N HN -0.052 nan 8.380 nan 0.000 0.480 205 S N 1.488 117.204 115.700 0.027 0.000 2.387 205 S HA -0.171 4.298 4.470 -0.002 0.000 0.230 205 S C 1.687 176.315 174.600 0.046 0.000 1.035 205 S CA 1.346 59.580 58.200 0.056 0.000 1.014 205 S CB -0.127 63.108 63.200 0.058 0.000 0.836 205 S HN 0.678 nan 8.310 nan 0.000 0.466 206 S N 1.100 116.803 115.700 0.004 0.000 2.382 206 S HA -0.047 4.422 4.470 -0.002 0.000 0.228 206 S C 1.988 176.593 174.600 0.008 0.000 1.027 206 S CA 1.010 59.211 58.200 0.001 0.000 0.991 206 S CB -0.414 62.755 63.200 -0.052 0.000 0.823 206 S HN 0.346 nan 8.310 nan 0.000 0.469 207 V N 2.227 122.100 119.914 -0.069 0.000 2.323 207 V HA -0.178 3.941 4.120 -0.002 0.000 0.244 207 V C 2.340 178.464 176.094 0.050 0.000 1.041 207 V CA 2.089 64.328 62.300 -0.102 0.000 1.025 207 V CB -0.761 30.870 31.823 -0.318 0.000 0.656 207 V HN 0.462 nan 8.190 nan 0.000 0.451 208 D N 0.159 120.608 120.400 0.081 0.000 2.092 208 D HA -0.180 4.458 4.640 -0.002 0.000 0.193 208 D C 1.984 178.458 176.300 0.290 0.000 0.994 208 D CA 1.893 56.058 54.000 0.275 0.000 0.828 208 D CB -0.142 40.831 40.800 0.288 0.000 0.963 208 D HN 0.182 nan 8.370 nan 0.000 0.450 209 V N -0.162 119.873 119.914 0.201 0.000 2.407 209 V HA -0.212 3.906 4.120 -0.002 0.000 0.248 209 V C 2.095 178.296 176.094 0.178 0.000 1.055 209 V CA 1.799 64.198 62.300 0.166 0.000 1.049 209 V CB -0.894 31.001 31.823 0.120 0.000 0.662 209 V HN 0.351 nan 8.190 nan 0.000 0.455 210 Y N 0.177 120.518 120.300 0.069 0.000 2.145 210 Y HA -0.233 4.315 4.550 -0.002 0.000 0.286 210 Y C 2.221 178.182 175.900 0.103 0.000 1.145 210 Y CA 1.636 59.776 58.100 0.066 0.000 1.148 210 Y CB -0.254 38.220 38.460 0.023 0.000 0.981 210 Y HN 0.125 nan 8.280 nan 0.000 0.507 211 L N 0.823 122.106 121.223 0.101 0.000 2.056 211 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 211 L C 2.216 179.233 176.870 0.245 0.000 1.078 211 L CA 1.763 56.650 54.840 0.079 0.000 0.749 211 L CB -1.056 41.125 42.059 0.204 0.000 0.901 211 L HN 0.236 nan 8.230 nan 0.000 0.433 212 K N -0.763 119.803 120.400 0.277 0.000 2.103 212 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 212 K C 1.654 178.268 176.600 0.025 0.000 1.052 212 K CA 1.173 57.588 56.287 0.212 0.000 0.945 212 K CB -0.060 32.548 32.500 0.181 0.000 0.722 212 K HN 0.260 nan 8.250 nan 0.000 0.443 213 D N 0.816 121.208 120.400 -0.013 0.000 2.144 213 D HA -0.105 4.533 4.640 -0.002 0.000 0.200 213 D C 1.834 178.082 176.300 -0.086 0.000 0.978 213 D CA 1.145 55.097 54.000 -0.079 0.000 0.833 213 D CB -0.141 40.625 40.800 -0.057 0.000 0.961 213 D HN 0.179 nan 8.370 nan 0.000 0.470 214 A N 0.786 123.553 122.820 -0.089 0.000 1.902 214 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 214 A C 2.211 179.894 177.584 0.165 0.000 1.181 214 A CA 0.863 52.910 52.037 0.016 0.000 0.623 214 A CB -0.610 18.407 19.000 0.028 0.000 0.818 214 A HN 0.180 nan 8.150 nan 0.000 0.443 215 I N -0.085 120.531 120.570 0.076 0.000 2.315 215 I HA -0.180 3.989 4.170 -0.002 0.000 0.248 215 I C 2.125 178.226 176.117 -0.027 0.000 1.117 215 I CA 1.590 62.829 61.300 -0.103 0.000 1.404 215 I CB -0.285 37.571 38.000 -0.241 0.000 1.071 215 I HN 0.252 nan 8.210 nan 0.000 0.419 216 K N -0.018 120.335 120.400 -0.078 0.000 2.147 216 K HA -0.194 4.125 4.320 -0.002 0.000 0.205 216 K C 2.038 178.634 176.600 -0.007 0.000 1.049 216 K CA 2.080 58.313 56.287 -0.091 0.000 0.936 216 K CB -0.359 31.912 32.500 -0.382 0.000 0.722 216 K HN 0.520 nan 8.250 nan 0.000 0.446 217 M N -2.002 117.550 119.600 -0.081 0.000 2.349 217 M HA -0.009 4.470 4.480 -0.002 0.000 0.266 217 M C 1.378 177.559 176.300 -0.199 0.000 1.076 217 M CA 1.290 56.495 55.300 -0.158 0.000 1.126 217 M CB -0.466 31.961 32.600 -0.289 0.000 1.392 217 M HN 0.045 nan 8.290 nan 0.000 0.440 218 W N 1.287 122.594 121.300 0.012 0.000 2.402 218 W HA 0.085 4.745 4.660 -0.001 0.000 0.286 218 W C 1.991 178.558 176.519 0.080 0.000 1.221 218 W CA 0.559 57.924 57.345 0.032 0.000 1.257 218 W CB -0.264 29.188 29.460 -0.014 0.000 1.120 218 W HN 0.181 nan 8.180 nan 0.000 0.551 219 L N -0.188 121.177 121.223 0.236 0.000 2.056 219 L HA -0.209 4.130 4.340 -0.002 0.000 0.207 219 L C 1.930 178.904 176.870 0.173 0.000 1.078 219 L CA 1.169 56.124 54.840 0.191 0.000 0.749 219 L CB -0.778 41.394 42.059 0.188 0.000 0.901 219 L HN -0.121 nan 8.230 nan 0.000 0.433 220 D N 0.147 120.645 120.400 0.164 0.000 2.263 220 D HA -0.117 4.521 4.640 -0.002 0.000 0.208 220 D C 2.171 178.532 176.300 0.101 0.000 0.971 220 D CA 1.022 55.093 54.000 0.119 0.000 0.867 220 D CB -0.030 40.829 40.800 0.098 0.000 0.929 220 D HN 0.302 nan 8.370 nan 0.000 0.492 221 L N -0.636 120.665 121.223 0.131 0.000 2.610 221 L HA 0.104 4.443 4.340 -0.002 0.000 0.232 221 L C 1.377 178.373 176.870 0.210 0.000 1.149 221 L CA 0.494 55.445 54.840 0.185 0.000 0.872 221 L CB -0.121 42.121 42.059 0.305 0.000 0.992 221 L HN 0.134 nan 8.230 nan 0.000 0.447 222 G N 0.305 109.225 108.800 0.199 0.000 2.134 222 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.209 222 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.209 222 G C 0.270 175.313 174.900 0.239 0.000 0.993 222 G CA 0.012 45.233 45.100 0.202 0.000 0.669 222 G HN 0.192 nan 8.290 nan 0.000 0.519 223 V N -1.969 118.106 119.914 0.269 0.000 2.811 223 V HA 0.580 4.698 4.120 -0.002 0.000 0.302 223 V C 0.829 177.070 176.094 0.244 0.000 1.063 223 V CA 0.538 62.996 62.300 0.264 0.000 1.088 223 V CB 1.427 33.437 31.823 0.311 0.000 0.982 223 V HN 0.133 nan 8.190 nan 0.000 0.485 224 D N 2.728 123.300 120.400 0.288 0.000 2.379 224 D HA 0.332 4.971 4.640 -0.002 0.000 0.208 224 D C 0.668 177.216 176.300 0.412 0.000 1.065 224 D CA 1.159 55.369 54.000 0.349 0.000 0.848 224 D CB 1.262 42.306 40.800 0.407 0.000 0.949 224 D HN 0.951 nan 8.370 nan 0.000 0.509 225 G N 0.404 109.361 108.800 0.262 0.000 2.576 225 G HA2 0.579 4.538 3.960 -0.002 0.000 0.290 225 G HA3 0.579 4.538 3.960 -0.002 0.000 0.290 225 G C -1.758 173.136 174.900 -0.010 0.000 1.442 225 G CA -0.672 44.486 45.100 0.096 0.000 0.792 225 G HN 0.007 nan 8.290 nan 0.000 0.491 226 I N 0.571 121.040 120.570 -0.167 0.000 2.534 226 I HA 0.464 4.633 4.170 -0.002 0.000 0.288 226 I C -0.452 175.323 176.117 -0.570 0.000 1.077 226 I CA -0.924 60.238 61.300 -0.229 0.000 1.051 226 I CB 2.425 40.337 38.000 -0.146 0.000 1.234 226 I HN 0.273 nan 8.210 nan 0.000 0.425 227 R N 5.936 126.036 120.500 -0.667 0.000 2.265 227 R HA 0.492 4.831 4.340 -0.002 0.000 0.328 227 R C -1.437 174.656 176.300 -0.344 0.000 0.969 227 R CA -0.460 54.997 56.100 -1.071 0.000 0.832 227 R CB 1.624 31.165 30.300 -1.265 0.000 1.139 227 R HN 0.531 nan 8.270 nan 0.000 0.457 228 V N 3.600 123.392 119.914 -0.203 0.000 2.439 228 V HA 0.305 4.423 4.120 -0.002 0.000 0.282 228 V C -0.247 175.885 176.094 0.062 0.000 1.039 228 V CA -0.695 61.635 62.300 0.050 0.000 0.913 228 V CB 1.456 33.399 31.823 0.201 0.000 0.983 228 V HN 0.817 nan 8.190 nan 0.000 0.460 229 D N 5.486 125.942 120.400 0.094 0.000 2.372 229 D HA 0.510 5.149 4.640 -0.002 0.000 0.243 229 D C 0.760 177.096 176.300 0.061 0.000 1.121 229 D CA 0.753 54.808 54.000 0.091 0.000 0.898 229 D CB 1.201 42.051 40.800 0.083 0.000 1.202 229 D HN 1.668 nan 8.370 nan 0.000 0.428 230 A N 2.349 125.197 122.820 0.045 0.000 2.560 230 A HA -0.186 4.132 4.320 -0.002 0.000 0.299 230 A C 1.483 179.029 177.584 -0.063 0.000 1.484 230 A CA 0.706 52.737 52.037 -0.011 0.000 0.749 230 A CB -1.938 17.079 19.000 0.029 0.000 1.072 230 A HN 0.489 nan 8.150 nan 0.000 0.426 231 V N -0.107 119.764 119.914 -0.073 0.000 2.594 231 V HA -0.192 3.927 4.120 -0.002 0.000 0.253 231 V C 2.350 178.239 176.094 -0.340 0.000 1.069 231 V CA 2.607 64.826 62.300 -0.135 0.000 1.082 231 V CB -0.275 31.494 31.823 -0.090 0.000 0.680 231 V HN 0.777 nan 8.190 nan 0.000 0.469 232 K N -0.139 119.941 120.400 -0.534 0.000 2.486 232 K HA -0.016 4.303 4.320 -0.002 0.000 0.194 232 K C 0.843 177.180 176.600 -0.439 0.000 1.033 232 K CA 0.890 56.650 56.287 -0.878 0.000 1.004 232 K CB -0.030 31.648 32.500 -1.370 0.000 0.798 232 K HN 0.538 nan 8.250 nan 0.000 0.495 233 N N -0.212 118.333 118.700 -0.259 0.000 2.282 233 N HA 0.200 4.939 4.740 -0.002 0.000 0.240 233 N C -1.018 174.415 175.510 -0.129 0.000 1.182 233 N CA -0.136 52.807 53.050 -0.178 0.000 0.874 233 N CB 0.732 39.143 38.487 -0.126 0.000 1.126 233 N HN -0.014 nan 8.380 nan 0.000 0.516 234 M N 0.021 119.564 119.600 -0.095 0.000 2.593 234 M HA 0.453 4.932 4.480 -0.002 0.000 0.290 234 M C -2.726 173.585 176.300 0.017 0.000 1.244 234 M CA -2.135 53.129 55.300 -0.060 0.000 0.857 234 M CB 2.438 35.016 32.600 -0.037 0.000 1.738 234 M HN -0.287 nan 8.290 nan 0.000 0.461 235 P HA 0.042 nan 4.420 nan 0.000 0.267 235 P C 0.009 177.490 177.300 0.302 0.000 1.205 235 P CA -0.039 63.163 63.100 0.169 0.000 0.765 235 P CB 0.261 32.089 31.700 0.213 0.000 0.828 236 F N 4.146 124.220 119.950 0.207 0.000 2.126 236 F HA -0.168 4.357 4.527 -0.003 0.000 0.299 236 F C 2.140 178.047 175.800 0.178 0.000 1.096 236 F CA 2.481 60.650 58.000 0.282 0.000 1.255 236 F CB -0.833 38.358 39.000 0.318 0.000 0.997 236 F HN 0.375 nan 8.300 nan 0.000 0.479 237 G N -0.812 108.186 108.800 0.331 0.000 2.442 237 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.219 237 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.219 237 G C 1.397 176.359 174.900 0.103 0.000 1.141 237 G CA 0.773 45.989 45.100 0.193 0.000 0.763 237 G HN 0.640 nan 8.290 nan 0.000 0.554 238 W N 1.096 122.418 121.300 0.036 0.000 2.409 238 W HA 0.033 4.691 4.660 -0.003 0.000 0.299 238 W C 2.797 179.302 176.519 -0.024 0.000 1.203 238 W CA 1.407 58.755 57.345 0.006 0.000 1.298 238 W CB -0.086 29.343 29.460 -0.052 0.000 1.127 238 W HN 0.267 nan 8.180 nan 0.000 0.528 239 Q N 0.317 120.061 119.800 -0.095 0.000 2.124 239 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 239 Q C 2.182 177.993 176.000 -0.316 0.000 0.977 239 Q CA 1.885 57.563 55.803 -0.208 0.000 0.850 239 Q CB -0.416 28.387 28.738 0.108 0.000 0.901 239 Q HN 0.319 nan 8.270 nan 0.000 0.429 240 K N 0.601 120.745 120.400 -0.426 0.000 2.097 240 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 240 K C 2.249 178.661 176.600 -0.315 0.000 1.049 240 K CA 1.559 57.578 56.287 -0.446 0.000 0.933 240 K CB -0.033 32.125 32.500 -0.569 0.000 0.717 240 K HN 0.205 nan 8.250 nan 0.000 0.442 241 S N -0.186 115.332 115.700 -0.304 0.000 2.428 241 S HA -0.128 4.340 4.470 -0.002 0.000 0.230 241 S C 1.835 176.254 174.600 -0.301 0.000 1.014 241 S CA 0.446 58.496 58.200 -0.251 0.000 0.957 241 S CB -0.483 62.607 63.200 -0.184 0.000 0.784 241 S HN 0.386 nan 8.310 nan 0.000 0.499 242 F N 2.352 121.890 119.950 -0.687 0.000 2.113 242 F HA 0.106 4.631 4.527 -0.003 0.000 0.297 242 F C 2.258 177.839 175.800 -0.365 0.000 1.103 242 F CA 1.220 58.837 58.000 -0.639 0.000 1.248 242 F CB -0.402 38.001 39.000 -0.996 0.000 0.999 242 F HN 0.101 nan 8.300 nan 0.000 0.475 243 M N 0.455 119.847 119.600 -0.347 0.000 2.117 243 M HA -0.121 4.358 4.480 -0.002 0.000 0.262 243 M C 2.548 178.672 176.300 -0.293 0.000 1.065 243 M CA 1.676 56.767 55.300 -0.347 0.000 1.114 243 M CB -2.039 30.408 32.600 -0.256 0.000 1.361 243 M HN 0.283 nan 8.290 nan 0.000 0.408 244 A N -0.423 122.254 122.820 -0.239 0.000 1.978 244 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 244 A C 2.312 179.800 177.584 -0.159 0.000 1.170 244 A CA 2.210 54.145 52.037 -0.171 0.000 0.636 244 A CB -1.100 17.818 19.000 -0.137 0.000 0.810 244 A HN 0.504 nan 8.150 nan 0.000 0.448 245 T N 0.355 114.783 114.554 -0.209 0.000 2.708 245 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 245 T C 1.790 176.390 174.700 -0.167 0.000 1.037 245 T CA 1.582 63.574 62.100 -0.182 0.000 1.146 245 T CB -0.401 68.337 68.868 -0.218 0.000 0.865 245 T HN 0.460 nan 8.240 nan 0.000 0.435 246 I N 1.509 121.903 120.570 -0.293 0.000 2.142 246 I HA -0.176 3.993 4.170 -0.002 0.000 0.240 246 I C 2.356 178.423 176.117 -0.083 0.000 1.078 246 I CA 1.053 62.228 61.300 -0.207 0.000 1.343 246 I CB -0.367 37.421 38.000 -0.353 0.000 1.046 246 I HN 0.148 nan 8.210 nan 0.000 0.405 247 N N 0.899 119.533 118.700 -0.112 0.000 2.309 247 N HA -0.116 4.623 4.740 -0.002 0.000 0.182 247 N C 1.290 176.785 175.510 -0.024 0.000 1.018 247 N CA 0.946 53.960 53.050 -0.060 0.000 0.876 247 N CB -0.442 38.002 38.487 -0.072 0.000 0.972 247 N HN 0.342 nan 8.380 nan 0.000 0.434 248 N N -0.594 118.097 118.700 -0.015 0.000 2.398 248 N HA -0.020 4.719 4.740 -0.002 0.000 0.188 248 N C 0.910 176.465 175.510 0.075 0.000 1.122 248 N CA 0.108 53.167 53.050 0.015 0.000 0.866 248 N CB 0.296 38.786 38.487 0.005 0.000 0.970 248 N HN 0.443 nan 8.380 nan 0.000 0.462 249 Y N 0.579 120.836 120.300 -0.071 0.000 2.488 249 Y HA 0.296 4.845 4.550 -0.003 0.000 0.262 249 Y C -0.225 175.647 175.900 -0.046 0.000 1.108 249 Y CA 0.263 58.328 58.100 -0.059 0.000 1.299 249 Y CB 0.723 39.138 38.460 -0.075 0.000 1.231 249 Y HN -0.313 nan 8.280 nan 0.000 0.507 250 K N 2.455 122.725 120.400 -0.217 0.000 2.752 250 K HA 0.288 4.607 4.320 -0.002 0.000 0.199 250 K C -2.906 173.650 176.600 -0.073 0.000 1.069 250 K CA -2.100 54.038 56.287 -0.248 0.000 1.033 250 K CB 1.542 33.843 32.500 -0.332 0.000 1.229 250 K HN 0.106 nan 8.250 nan 0.000 0.572 251 P HA -0.007 nan 4.420 nan 0.000 0.267 251 P C -0.242 177.075 177.300 0.028 0.000 1.209 251 P CA -0.169 62.925 63.100 -0.010 0.000 0.763 251 P CB 0.959 32.664 31.700 0.008 0.000 0.816 252 V N 1.437 121.375 119.914 0.041 0.000 3.040 252 V HA 0.497 4.616 4.120 -0.002 0.000 0.312 252 V C -0.291 175.882 176.094 0.133 0.000 1.115 252 V CA -1.599 60.772 62.300 0.117 0.000 0.998 252 V CB 1.781 33.671 31.823 0.111 0.000 1.042 252 V HN 0.389 nan 8.190 nan 0.000 0.433 253 F N 3.132 123.100 119.950 0.030 0.000 2.571 253 F HA 0.439 4.964 4.527 -0.003 0.000 0.390 253 F C 0.619 176.376 175.800 -0.071 0.000 1.043 253 F CA 1.293 59.256 58.000 -0.061 0.000 1.164 253 F CB 0.277 39.116 39.000 -0.268 0.000 1.049 253 F HN 1.016 nan 8.300 nan 0.000 0.552 254 T N 6.785 121.074 114.554 -0.443 0.000 2.893 254 T HA 0.664 5.012 4.350 -0.002 0.000 0.293 254 T C -1.023 173.432 174.700 -0.408 0.000 1.027 254 T CA -0.621 61.226 62.100 -0.422 0.000 0.988 254 T CB 1.037 69.768 68.868 -0.228 0.000 1.043 254 T HN 0.566 nan 8.240 nan 0.000 0.461 255 F N 0.694 120.305 119.950 -0.565 0.000 2.599 255 F HA 0.903 5.428 4.527 -0.003 0.000 0.311 255 F C -0.011 175.708 175.800 -0.136 0.000 1.076 255 F CA -1.166 56.605 58.000 -0.382 0.000 0.937 255 F CB 1.232 39.916 39.000 -0.527 0.000 1.282 255 F HN 0.854 nan 8.300 nan 0.000 0.460 256 G N 0.112 108.994 108.800 0.137 0.000 2.735 256 G HA2 0.532 4.491 3.960 -0.002 0.000 0.301 256 G HA3 0.532 4.491 3.960 -0.002 0.000 0.301 256 G C -2.064 172.988 174.900 0.252 0.000 1.279 256 G CA -0.898 44.281 45.100 0.132 0.000 1.019 256 G HN 0.893 nan 8.290 nan 0.000 0.497 257 E N -0.245 120.105 120.200 0.250 0.000 2.145 257 E HA 0.344 4.693 4.350 -0.002 0.000 0.270 257 E C -1.593 175.215 176.600 0.348 0.000 0.906 257 E CA -0.900 55.730 56.400 0.383 0.000 0.761 257 E CB 1.442 31.369 29.700 0.378 0.000 1.116 257 E HN 0.424 nan 8.360 nan 0.000 0.408 258 W N 7.839 129.272 121.300 0.222 0.000 2.631 258 W HA 0.290 4.948 4.660 -0.003 0.000 0.321 258 W C -1.958 174.584 176.519 0.038 0.000 1.004 258 W CA -1.434 55.988 57.345 0.128 0.000 1.291 258 W CB 0.561 30.100 29.460 0.131 0.000 1.300 258 W HN 0.513 nan 8.180 nan 0.000 0.422 259 F N 5.851 125.731 119.950 -0.118 0.000 2.471 259 F HA 0.391 4.915 4.527 -0.004 0.000 0.353 259 F C -0.868 174.720 175.800 -0.353 0.000 1.113 259 F CA 0.491 58.046 58.000 -0.741 0.000 1.262 259 F CB 0.686 39.373 39.000 -0.521 0.000 1.146 259 F HN 0.104 nan 8.300 nan 0.000 0.578 260 L N 4.749 125.449 121.223 -0.870 0.000 2.408 260 L HA 0.578 4.917 4.340 -0.002 0.000 0.268 260 L C 0.171 176.810 176.870 -0.386 0.000 0.986 260 L CA -0.405 54.223 54.840 -0.352 0.000 0.820 260 L CB 1.720 43.577 42.059 -0.336 0.000 1.303 260 L HN 0.700 nan 8.230 nan 0.000 0.411 261 G N 1.832 110.599 108.800 -0.055 0.000 2.557 261 G HA2 0.481 4.439 3.960 -0.002 0.000 0.292 261 G HA3 0.481 4.439 3.960 -0.002 0.000 0.292 261 G C -0.638 174.263 174.900 0.001 0.000 1.237 261 G CA -0.625 44.508 45.100 0.055 0.000 0.978 261 G HN 0.385 nan 8.290 nan 0.000 0.498 262 V N 1.910 121.843 119.914 0.032 0.000 2.617 262 V HA -0.003 4.116 4.120 -0.002 0.000 0.304 262 V C 0.754 176.847 176.094 -0.001 0.000 1.040 262 V CA 0.276 62.583 62.300 0.011 0.000 1.149 262 V CB 0.586 32.419 31.823 0.017 0.000 0.914 262 V HN 0.912 nan 8.190 nan 0.000 0.487 263 N N 1.931 120.624 118.700 -0.013 0.000 2.741 263 N HA -0.189 4.550 4.740 -0.002 0.000 0.251 263 N C 0.248 175.747 175.510 -0.019 0.000 1.112 263 N CA 1.391 54.432 53.050 -0.015 0.000 0.750 263 N CB -0.601 37.880 38.487 -0.010 0.000 1.119 263 N HN 0.957 nan 8.380 nan 0.000 0.561 264 E N 0.616 120.795 120.200 -0.034 0.000 2.146 264 E HA 0.484 4.832 4.350 -0.002 0.000 0.282 264 E C -0.448 176.094 176.600 -0.096 0.000 0.989 264 E CA -0.350 56.023 56.400 -0.046 0.000 0.799 264 E CB 0.701 30.377 29.700 -0.040 0.000 1.088 264 E HN 0.198 nan 8.360 nan 0.000 0.397 265 I N 3.154 123.682 120.570 -0.070 0.000 2.466 265 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 265 I C -0.432 175.651 176.117 -0.057 0.000 1.026 265 I CA -0.655 60.594 61.300 -0.085 0.000 1.078 265 I CB 2.090 40.092 38.000 0.003 0.000 1.249 265 I HN 0.320 nan 8.210 nan 0.000 0.429 266 S N 7.459 123.083 115.700 -0.126 0.000 2.519 266 S HA 0.515 4.984 4.470 -0.002 0.000 0.309 266 S C -1.865 172.750 174.600 0.025 0.000 1.100 266 S CA -1.635 56.548 58.200 -0.028 0.000 1.059 266 S CB 1.637 64.827 63.200 -0.017 0.000 1.008 266 S HN 0.421 nan 8.310 nan 0.000 0.478 267 P HA -0.008 nan 4.420 nan 0.000 0.220 267 P C 0.623 177.977 177.300 0.090 0.000 1.152 267 P CA 0.942 64.121 63.100 0.131 0.000 0.812 267 P CB 0.230 31.989 31.700 0.098 0.000 0.792 268 E N -0.795 119.454 120.200 0.080 0.000 2.150 268 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 268 E C 2.075 178.529 176.600 -0.243 0.000 0.985 268 E CA 0.838 57.286 56.400 0.080 0.000 0.814 268 E CB -1.143 28.744 29.700 0.311 0.000 0.752 268 E HN 0.305 nan 8.360 nan 0.000 0.466 269 Y N 0.711 120.559 120.300 -0.752 0.000 2.097 269 Y HA -0.311 4.238 4.550 -0.003 0.000 0.282 269 Y C 1.965 177.527 175.900 -0.563 0.000 1.152 269 Y CA 2.247 59.585 58.100 -1.271 0.000 1.136 269 Y CB -0.375 37.406 38.460 -1.133 0.000 0.975 269 Y HN 0.159 nan 8.280 nan 0.000 0.498 270 H N -0.775 118.256 119.070 -0.065 0.000 2.357 270 H HA -0.169 4.385 4.556 -0.002 0.000 0.301 270 H C 2.382 177.684 175.328 -0.042 0.000 1.082 270 H CA 1.609 57.611 56.048 -0.077 0.000 1.342 270 H CB -0.191 29.532 29.762 -0.066 0.000 1.389 270 H HN 0.435 nan 8.280 nan 0.000 0.511 271 Q N 0.011 119.871 119.800 0.099 0.000 2.061 271 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 271 Q C 1.935 178.012 176.000 0.128 0.000 0.984 271 Q CA 1.716 57.569 55.803 0.083 0.000 0.846 271 Q CB -0.164 28.606 28.738 0.053 0.000 0.902 271 Q HN 0.450 nan 8.270 nan 0.000 0.421 272 F N 0.428 120.384 119.950 0.009 0.000 2.069 272 F HA -0.228 4.297 4.527 -0.002 0.000 0.298 272 F C 2.083 177.949 175.800 0.110 0.000 1.113 272 F CA 1.699 59.795 58.000 0.159 0.000 1.214 272 F CB -0.519 38.535 39.000 0.090 0.000 0.978 272 F HN 0.152 nan 8.300 nan 0.000 0.474 273 A N 0.139 123.035 122.820 0.126 0.000 1.978 273 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 273 A C 1.910 179.528 177.584 0.056 0.000 1.170 273 A CA 1.992 54.081 52.037 0.087 0.000 0.636 273 A CB -0.795 18.310 19.000 0.175 0.000 0.810 273 A HN 0.532 nan 8.150 nan 0.000 0.448 274 N N -0.485 118.263 118.700 0.079 0.000 2.376 274 N HA -0.015 4.723 4.740 -0.002 0.000 0.177 274 N C 1.166 176.702 175.510 0.042 0.000 1.024 274 N CA 1.195 54.288 53.050 0.072 0.000 0.893 274 N CB -0.024 38.512 38.487 0.081 0.000 0.980 274 N HN 0.697 nan 8.380 nan 0.000 0.439 275 E N -0.818 119.414 120.200 0.053 0.000 2.541 275 E HA 0.102 4.451 4.350 -0.002 0.000 0.219 275 E C 1.172 177.794 176.600 0.038 0.000 0.922 275 E CA 0.019 56.491 56.400 0.119 0.000 1.095 275 E CB 0.437 30.289 29.700 0.253 0.000 1.112 275 E HN 0.240 nan 8.360 nan 0.000 0.516 276 S N -0.435 115.115 115.700 -0.250 0.000 2.446 276 S HA 0.112 4.581 4.470 -0.002 0.000 0.225 276 S C 1.749 176.079 174.600 -0.450 0.000 1.016 276 S CA 0.786 58.602 58.200 -0.641 0.000 0.943 276 S CB 0.387 62.804 63.200 -1.304 0.000 0.786 276 S HN 0.314 nan 8.310 nan 0.000 0.508 277 G N 1.217 109.840 108.800 -0.294 0.000 2.201 277 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.212 277 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.212 277 G C -0.043 174.756 174.900 -0.169 0.000 0.994 277 G CA 0.024 44.996 45.100 -0.213 0.000 0.644 277 G HN 0.851 nan 8.290 nan 0.000 0.508 278 M N 0.292 119.779 119.600 -0.189 0.000 2.716 278 M HA 0.865 5.344 4.480 -0.002 0.000 0.307 278 M C 0.466 176.740 176.300 -0.044 0.000 1.223 278 M CA -0.235 55.004 55.300 -0.102 0.000 0.871 278 M CB 2.002 34.582 32.600 -0.035 0.000 1.739 278 M HN 0.565 nan 8.290 nan 0.000 0.475 279 S N 0.791 116.482 115.700 -0.014 0.000 2.623 279 S HA 0.891 5.360 4.470 -0.002 0.000 0.287 279 S C -0.738 173.937 174.600 0.125 0.000 1.123 279 S CA -0.631 57.592 58.200 0.038 0.000 1.016 279 S CB 1.208 64.418 63.200 0.017 0.000 1.233 279 S HN 0.680 nan 8.310 nan 0.000 0.512 280 L N -0.219 121.069 121.223 0.109 0.000 2.465 280 L HA 0.532 4.871 4.340 -0.002 0.000 0.257 280 L C -1.131 175.869 176.870 0.217 0.000 0.988 280 L CA -0.687 54.274 54.840 0.201 0.000 0.827 280 L CB 1.749 43.860 42.059 0.087 0.000 1.397 280 L HN 0.815 nan 8.230 nan 0.000 0.410 281 L N 2.593 124.047 121.223 0.385 0.000 2.462 281 L HA 0.117 4.456 4.340 -0.002 0.000 0.272 281 L C 0.066 177.238 176.870 0.502 0.000 1.166 281 L CA 0.044 55.128 54.840 0.405 0.000 0.880 281 L CB 0.222 42.545 42.059 0.441 0.000 1.142 281 L HN 0.508 nan 8.230 nan 0.000 0.473 282 D N 3.389 124.003 120.400 0.357 0.000 2.508 282 D HA 0.007 4.645 4.640 -0.002 0.000 0.224 282 D C 0.855 177.309 176.300 0.257 0.000 1.171 282 D CA 0.152 54.355 54.000 0.338 0.000 1.006 282 D CB 0.220 41.059 40.800 0.065 0.000 1.073 282 D HN 0.291 nan 8.370 nan 0.000 0.513 283 F N 1.373 121.558 119.950 0.391 0.000 2.293 283 F HA -0.027 4.499 4.527 -0.002 0.000 0.300 283 F C 2.533 178.334 175.800 0.003 0.000 1.086 283 F CA 0.520 58.601 58.000 0.135 0.000 1.375 283 F CB 0.101 39.127 39.000 0.044 0.000 1.045 283 F HN 0.273 nan 8.300 nan 0.000 0.516 284 R N -0.291 120.352 120.500 0.238 0.000 2.083 284 R HA -0.223 4.115 4.340 -0.002 0.000 0.237 284 R C 2.337 178.745 176.300 0.180 0.000 1.137 284 R CA 1.891 58.082 56.100 0.152 0.000 0.951 284 R CB -0.920 29.512 30.300 0.220 0.000 0.851 284 R HN 0.330 nan 8.270 nan 0.000 0.434 285 F N 0.822 120.814 119.950 0.071 0.000 2.051 285 F HA -0.189 4.335 4.527 -0.004 0.000 0.296 285 F C 2.295 178.050 175.800 -0.075 0.000 1.122 285 F CA 1.801 59.815 58.000 0.025 0.000 1.201 285 F CB -0.455 38.539 39.000 -0.010 0.000 0.978 285 F HN 0.082 nan 8.300 nan 0.000 0.472 286 A N 0.050 122.851 122.820 -0.032 0.000 1.908 286 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 286 A C 2.137 179.637 177.584 -0.139 0.000 1.181 286 A CA 1.829 53.674 52.037 -0.319 0.000 0.627 286 A CB -0.843 17.467 19.000 -1.150 0.000 0.818 286 A HN 0.544 nan 8.150 nan 0.000 0.445 287 Q N -0.581 119.176 119.800 -0.072 0.000 2.079 287 Q HA -0.170 4.169 4.340 -0.002 0.000 0.200 287 Q C 2.115 178.099 176.000 -0.027 0.000 0.974 287 Q CA 1.879 57.674 55.803 -0.014 0.000 0.840 287 Q CB -0.393 28.351 28.738 0.010 0.000 0.898 287 Q HN 0.622 nan 8.270 nan 0.000 0.430 288 K N 1.046 121.417 120.400 -0.049 0.000 2.057 288 K HA -0.022 4.297 4.320 -0.002 0.000 0.206 288 K C 1.889 178.423 176.600 -0.110 0.000 1.050 288 K CA 1.388 57.627 56.287 -0.081 0.000 0.935 288 K CB -0.586 31.862 32.500 -0.086 0.000 0.715 288 K HN 0.131 nan 8.250 nan 0.000 0.439 289 A N 0.812 123.566 122.820 -0.110 0.000 1.940 289 A HA -0.188 4.130 4.320 -0.002 0.000 0.219 289 A C 2.123 179.827 177.584 0.200 0.000 1.176 289 A CA 1.796 53.856 52.037 0.038 0.000 0.631 289 A CB -0.465 18.603 19.000 0.114 0.000 0.814 289 A HN 0.362 nan 8.150 nan 0.000 0.446 290 R N -0.818 119.773 120.500 0.151 0.000 2.090 290 R HA -0.092 4.247 4.340 -0.002 0.000 0.228 290 R C 2.457 178.756 176.300 -0.002 0.000 1.110 290 R CA 1.405 57.584 56.100 0.131 0.000 0.973 290 R CB -0.304 30.032 30.300 0.060 0.000 0.869 290 R HN 0.680 nan 8.270 nan 0.000 0.440 291 Q N 0.047 119.824 119.800 -0.039 0.000 2.096 291 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 291 Q C 2.144 178.067 176.000 -0.128 0.000 0.982 291 Q CA 1.555 57.311 55.803 -0.078 0.000 0.850 291 Q CB 0.043 28.734 28.738 -0.078 0.000 0.901 291 Q HN 0.186 nan 8.270 nan 0.000 0.422 292 V N -0.594 119.191 119.914 -0.216 0.000 2.446 292 V HA -0.141 3.978 4.120 -0.002 0.000 0.244 292 V C 1.535 177.360 176.094 -0.449 0.000 1.039 292 V CA 1.532 63.579 62.300 -0.422 0.000 1.045 292 V CB -0.293 31.114 31.823 -0.693 0.000 0.681 292 V HN 0.266 nan 8.190 nan 0.000 0.459 293 F N -0.878 119.077 119.950 0.009 0.000 2.714 293 F HA 0.215 4.741 4.527 -0.002 0.000 0.294 293 F C 2.379 178.288 175.800 0.182 0.000 1.120 293 F CA 0.551 58.631 58.000 0.132 0.000 1.398 293 F CB 0.225 39.371 39.000 0.243 0.000 1.120 293 F HN -0.078 nan 8.300 nan 0.000 0.589 294 R N 0.036 120.601 120.500 0.109 0.000 2.191 294 R HA 0.039 4.377 4.340 -0.002 0.000 0.187 294 R C 1.075 177.286 176.300 -0.150 0.000 1.078 294 R CA 0.701 56.666 56.100 -0.225 0.000 1.139 294 R CB 0.070 29.875 30.300 -0.826 0.000 1.120 294 R HN 0.000 nan 8.270 nan 0.000 0.536 295 D N 0.443 120.763 120.400 -0.132 0.000 2.346 295 D HA -0.039 4.600 4.640 -0.002 0.000 0.206 295 D C -0.088 176.171 176.300 -0.068 0.000 1.001 295 D CA 0.351 54.292 54.000 -0.098 0.000 0.871 295 D CB -0.048 40.697 40.800 -0.091 0.000 0.943 295 D HN 0.201 nan 8.370 nan 0.000 0.518 296 N N 0.757 119.415 118.700 -0.070 0.000 2.738 296 N HA -0.162 4.577 4.740 -0.002 0.000 0.249 296 N C 0.145 175.619 175.510 -0.060 0.000 1.047 296 N CA 1.087 54.097 53.050 -0.066 0.000 0.707 296 N CB -1.616 36.845 38.487 -0.043 0.000 0.937 296 N HN 0.251 nan 8.380 nan 0.000 0.545 297 T N -3.992 110.523 114.554 -0.066 0.000 3.134 297 T HA 0.342 4.690 4.350 -0.002 0.000 0.260 297 T C 0.114 174.782 174.700 -0.055 0.000 1.027 297 T CA -0.087 61.982 62.100 -0.051 0.000 0.913 297 T CB 0.797 69.639 68.868 -0.044 0.000 1.046 297 T HN 0.264 nan 8.240 nan 0.000 0.553 298 D N 0.860 121.215 120.400 -0.074 0.000 2.692 298 D HA 0.360 4.999 4.640 -0.002 0.000 0.290 298 D C -1.463 174.777 176.300 -0.100 0.000 1.281 298 D CA -0.445 53.512 54.000 -0.073 0.000 0.804 298 D CB 1.925 42.677 40.800 -0.080 0.000 1.331 298 D HN 0.291 nan 8.370 nan 0.000 0.432 299 N N -0.656 117.995 118.700 -0.082 0.000 3.091 299 N HA 0.264 5.003 4.740 -0.002 0.000 0.329 299 N C 0.925 176.345 175.510 -0.151 0.000 1.430 299 N CA -0.483 52.504 53.050 -0.107 0.000 0.755 299 N CB 0.170 38.645 38.487 -0.020 0.000 1.626 299 N HN 0.196 nan 8.380 nan 0.000 0.614 300 M N -0.811 118.672 119.600 -0.195 0.000 2.267 300 M HA -0.067 4.411 4.480 -0.002 0.000 0.263 300 M C 1.147 177.286 176.300 -0.269 0.000 1.063 300 M CA 1.484 56.624 55.300 -0.266 0.000 1.090 300 M CB -1.355 31.080 32.600 -0.276 0.000 1.392 300 M HN 0.539 nan 8.290 nan 0.000 0.422 301 Y N -0.016 120.237 120.300 -0.079 0.000 2.293 301 Y HA -0.076 4.473 4.550 -0.002 0.000 0.291 301 Y C 2.584 178.448 175.900 -0.060 0.000 1.137 301 Y CA 1.250 59.314 58.100 -0.059 0.000 1.202 301 Y CB -0.790 37.636 38.460 -0.056 0.000 0.990 301 Y HN 0.317 nan 8.280 nan 0.000 0.537 302 G N -0.590 108.238 108.800 0.046 0.000 2.403 302 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.216 302 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.216 302 G C 1.557 176.428 174.900 -0.047 0.000 1.154 302 G CA 0.605 45.703 45.100 -0.004 0.000 0.784 302 G HN 0.301 nan 8.290 nan 0.000 0.538 303 L N 0.809 121.964 121.223 -0.113 0.000 2.017 303 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 303 L C 2.751 179.586 176.870 -0.058 0.000 1.073 303 L CA 2.346 57.100 54.840 -0.142 0.000 0.745 303 L CB -0.400 41.492 42.059 -0.278 0.000 0.894 303 L HN 0.257 nan 8.230 nan 0.000 0.432 304 K N -0.568 119.804 120.400 -0.047 0.000 2.020 304 K HA -0.251 4.068 4.320 -0.002 0.000 0.212 304 K C 1.972 178.593 176.600 0.035 0.000 1.050 304 K CA 1.736 58.026 56.287 0.004 0.000 0.929 304 K CB -0.354 32.145 32.500 -0.002 0.000 0.714 304 K HN 0.409 nan 8.250 nan 0.000 0.443 305 A N 1.739 124.582 122.820 0.040 0.000 1.908 305 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 305 A C 2.194 179.802 177.584 0.040 0.000 1.181 305 A CA 1.767 53.830 52.037 0.042 0.000 0.627 305 A CB -0.636 18.387 19.000 0.038 0.000 0.818 305 A HN 0.543 nan 8.150 nan 0.000 0.445 306 M N -0.884 118.736 119.600 0.034 0.000 2.086 306 M HA -0.105 4.373 4.480 -0.002 0.000 0.261 306 M C 1.912 178.274 176.300 0.103 0.000 1.067 306 M CA 1.785 57.122 55.300 0.061 0.000 1.116 306 M CB -0.785 31.837 32.600 0.038 0.000 1.348 306 M HN 0.309 nan 8.290 nan 0.000 0.407 307 L N 0.892 122.169 121.223 0.091 0.000 2.046 307 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 307 L C 2.255 179.180 176.870 0.091 0.000 1.077 307 L CA 1.899 56.805 54.840 0.110 0.000 0.747 307 L CB -0.982 41.120 42.059 0.072 0.000 0.896 307 L HN 0.376 nan 8.230 nan 0.000 0.432 308 E N -1.447 118.795 120.200 0.069 0.000 2.072 308 E HA -0.101 4.248 4.350 -0.002 0.000 0.190 308 E C 2.134 178.765 176.600 0.052 0.000 0.982 308 E CA 0.837 57.273 56.400 0.060 0.000 0.803 308 E CB -0.421 29.313 29.700 0.057 0.000 0.755 308 E HN 0.548 nan 8.360 nan 0.000 0.453 309 G N 1.292 110.119 108.800 0.045 0.000 2.421 309 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.216 309 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.216 309 G C 1.750 176.654 174.900 0.007 0.000 1.171 309 G CA 1.239 46.348 45.100 0.015 0.000 0.775 309 G HN 0.386 nan 8.290 nan 0.000 0.543 310 S N -0.052 115.695 115.700 0.079 0.000 2.481 310 S HA 0.039 4.507 4.470 -0.002 0.000 0.231 310 S C 1.899 176.622 174.600 0.206 0.000 0.996 310 S CA 1.314 59.596 58.200 0.137 0.000 0.942 310 S CB 0.000 63.418 63.200 0.363 0.000 0.768 310 S HN 0.535 nan 8.310 nan 0.000 0.520 311 E N 0.922 121.208 120.200 0.143 0.000 2.204 311 E HA -0.100 4.248 4.350 -0.002 0.000 0.194 311 E C 1.964 178.611 176.600 0.079 0.000 0.989 311 E CA 1.403 57.876 56.400 0.122 0.000 0.824 311 E CB -0.018 29.728 29.700 0.077 0.000 0.756 311 E HN 0.658 nan 8.360 nan 0.000 0.477 312 V N -2.345 117.586 119.914 0.028 0.000 3.125 312 V HA 0.015 4.134 4.120 -0.002 0.000 0.249 312 V C 1.374 177.428 176.094 -0.067 0.000 1.113 312 V CA 0.990 63.284 62.300 -0.010 0.000 1.106 312 V CB 0.094 31.905 31.823 -0.021 0.000 0.768 312 V HN -0.038 nan 8.190 nan 0.000 0.468 313 D N -0.265 120.037 120.400 -0.164 0.000 2.183 313 D HA 0.015 4.654 4.640 -0.002 0.000 0.203 313 D C 0.168 176.278 176.300 -0.316 0.000 0.969 313 D CA 1.097 54.861 54.000 -0.394 0.000 0.842 313 D CB -0.218 40.090 40.800 -0.821 0.000 0.957 313 D HN 0.573 nan 8.370 nan 0.000 0.484 314 Y N 0.219 120.513 120.300 -0.010 0.000 2.350 314 Y HA 0.388 4.937 4.550 -0.002 0.000 0.340 314 Y C 1.276 177.188 175.900 0.020 0.000 1.006 314 Y CA -0.760 57.380 58.100 0.068 0.000 1.166 314 Y CB 1.378 39.901 38.460 0.104 0.000 1.168 314 Y HN -0.171 nan 8.280 nan 0.000 0.502 315 A N 2.882 125.801 122.820 0.165 0.000 1.972 315 A HA -0.145 4.173 4.320 -0.002 0.000 0.219 315 A C 0.753 178.365 177.584 0.048 0.000 1.169 315 A CA 1.163 53.241 52.037 0.069 0.000 0.635 315 A CB -0.198 18.832 19.000 0.050 0.000 0.810 315 A HN 0.779 nan 8.150 nan 0.000 0.446 316 Q N -1.083 118.782 119.800 0.108 0.000 2.907 316 Q HA 0.399 4.738 4.340 -0.002 0.000 0.262 316 Q C 0.386 176.436 176.000 0.084 0.000 0.997 316 Q CA -0.138 55.723 55.803 0.097 0.000 0.797 316 Q CB 1.285 30.120 28.738 0.160 0.000 1.228 316 Q HN 0.121 nan 8.270 nan 0.000 0.466 317 V N 1.530 121.490 119.914 0.076 0.000 2.720 317 V HA -0.218 3.901 4.120 -0.002 0.000 0.256 317 V C 1.021 177.074 176.094 -0.069 0.000 1.082 317 V CA 1.724 64.016 62.300 -0.013 0.000 1.101 317 V CB 0.063 31.937 31.823 0.085 0.000 0.693 317 V HN 0.711 nan 8.190 nan 0.000 0.479 318 N N 0.414 119.127 118.700 0.021 0.000 2.512 318 N HA -0.074 4.665 4.740 -0.002 0.000 0.183 318 N C 1.093 176.596 175.510 -0.010 0.000 1.073 318 N CA 1.057 54.115 53.050 0.014 0.000 0.911 318 N CB -0.179 38.382 38.487 0.123 0.000 0.964 318 N HN 0.542 nan 8.380 nan 0.000 0.447 319 D N 0.160 120.573 120.400 0.022 0.000 2.349 319 D HA 0.025 4.664 4.640 -0.002 0.000 0.214 319 D C 0.075 176.401 176.300 0.042 0.000 1.063 319 D CA 0.279 54.338 54.000 0.098 0.000 0.847 319 D CB 0.360 41.279 40.800 0.198 0.000 0.933 319 D HN 0.134 nan 8.370 nan 0.000 0.513 320 Q N 0.602 120.310 119.800 -0.153 0.000 2.261 320 Q HA 0.263 4.602 4.340 -0.002 0.000 0.252 320 Q C -0.059 175.805 176.000 -0.226 0.000 0.915 320 Q CA -0.407 55.248 55.803 -0.247 0.000 0.915 320 Q CB 2.167 30.591 28.738 -0.523 0.000 1.204 320 Q HN -0.128 nan 8.270 nan 0.000 0.421 321 V N 3.177 122.971 119.914 -0.199 0.000 2.348 321 V HA 0.245 4.363 4.120 -0.002 0.000 0.270 321 V C 0.557 176.620 176.094 -0.051 0.000 1.037 321 V CA -0.475 61.695 62.300 -0.217 0.000 0.872 321 V CB 0.745 32.261 31.823 -0.512 0.000 1.002 321 V HN 0.882 nan 8.190 nan 0.000 0.464 322 T N 2.840 117.292 114.554 -0.170 0.000 2.918 322 T HA 0.877 5.226 4.350 -0.002 0.000 0.283 322 T C -0.618 174.141 174.700 0.097 0.000 1.001 322 T CA -0.495 61.439 62.100 -0.276 0.000 1.041 322 T CB 1.671 69.952 68.868 -0.979 0.000 1.028 322 T HN 0.723 nan 8.240 nan 0.000 0.511 323 F N -1.099 118.850 119.950 -0.002 0.000 2.842 323 F HA 0.513 5.037 4.527 -0.006 0.000 0.319 323 F C -0.127 175.778 175.800 0.175 0.000 1.159 323 F CA -1.349 56.697 58.000 0.077 0.000 0.902 323 F CB 0.706 39.737 39.000 0.052 0.000 1.311 323 F HN 0.556 nan 8.300 nan 0.000 0.453 324 I N -1.631 119.069 120.570 0.216 0.000 4.181 324 I HA 0.470 4.639 4.170 -0.002 0.000 0.331 324 I C -0.918 175.413 176.117 0.357 0.000 1.312 324 I CA 0.052 61.468 61.300 0.192 0.000 1.146 324 I CB 0.548 38.605 38.000 0.095 0.000 1.074 324 I HN 0.632 nan 8.210 nan 0.000 0.402 325 D N 0.523 121.204 120.400 0.469 0.000 2.710 325 D HA 0.406 5.045 4.640 -0.002 0.000 0.276 325 D C -1.026 175.350 176.300 0.128 0.000 1.267 325 D CA -0.633 53.579 54.000 0.353 0.000 0.772 325 D CB 0.804 41.767 40.800 0.271 0.000 1.299 325 D HN 0.248 nan 8.370 nan 0.000 0.421 326 N N -2.477 116.049 118.700 -0.289 0.000 3.441 326 N HA 0.108 4.846 4.740 -0.002 0.000 0.313 326 N C 0.549 175.470 175.510 -0.981 0.000 1.526 326 N CA -0.487 52.023 53.050 -0.900 0.000 0.871 326 N CB -0.238 37.878 38.487 -0.619 0.000 1.779 326 N HN 0.580 nan 8.380 nan 0.000 0.529 327 H N -1.751 116.860 119.070 -0.764 0.000 2.561 327 H HA 0.153 4.706 4.556 -0.004 0.000 0.278 327 H C -0.721 174.591 175.328 -0.027 0.000 1.014 327 H CA 0.826 56.709 56.048 -0.276 0.000 1.211 327 H CB -0.238 29.565 29.762 0.068 0.000 1.365 327 H HN 0.477 nan 8.280 nan 0.000 0.594 328 D N 0.439 120.634 120.400 -0.341 0.000 2.402 328 D HA 0.250 4.889 4.640 -0.002 0.000 0.216 328 D C 0.258 176.641 176.300 0.139 0.000 1.128 328 D CA 0.095 54.064 54.000 -0.052 0.000 0.833 328 D CB 0.644 41.482 40.800 0.063 0.000 0.971 328 D HN 0.381 nan 8.370 nan 0.000 0.503 329 M N 0.094 119.744 119.600 0.084 0.000 2.593 329 M HA 0.266 4.745 4.480 -0.002 0.000 0.290 329 M C -0.279 176.074 176.300 0.089 0.000 1.244 329 M CA -0.826 54.566 55.300 0.154 0.000 0.857 329 M CB 2.871 35.598 32.600 0.211 0.000 1.738 329 M HN -0.293 nan 8.290 nan 0.000 0.461 330 E N 1.545 121.800 120.200 0.091 0.000 2.415 330 E HA 0.123 4.472 4.350 -0.002 0.000 0.262 330 E C -0.597 176.063 176.600 0.100 0.000 1.038 330 E CA 0.036 56.478 56.400 0.071 0.000 0.921 330 E CB 0.571 30.297 29.700 0.044 0.000 0.950 330 E HN 0.393 nan 8.360 nan 0.000 0.438 331 R N 1.551 122.121 120.500 0.117 0.000 2.623 331 R HA -0.024 4.315 4.340 -0.002 0.000 0.271 331 R C 0.924 177.344 176.300 0.200 0.000 1.043 331 R CA -0.129 56.081 56.100 0.184 0.000 1.083 331 R CB 0.283 30.688 30.300 0.175 0.000 0.974 331 R HN 0.597 nan 8.270 nan 0.000 0.436 332 F N 2.336 122.366 119.950 0.133 0.000 2.046 332 F HA -0.209 4.309 4.527 -0.015 0.000 0.297 332 F C 1.550 177.444 175.800 0.156 0.000 1.123 332 F CA 1.483 59.566 58.000 0.137 0.000 1.199 332 F CB -0.117 38.973 39.000 0.149 0.000 0.972 332 F HN 0.497 nan 8.300 nan 0.000 0.474 333 H N 1.115 120.451 119.070 0.443 0.000 3.004 333 H HA 0.053 4.593 4.556 -0.026 0.000 0.316 333 H C -0.510 174.914 175.328 0.161 0.000 1.014 333 H CA 0.292 56.531 56.048 0.319 0.000 1.454 333 H CB 0.496 30.445 29.762 0.312 0.000 1.472 333 H HN 0.070 nan 8.280 nan 0.000 0.571 334 T N 3.499 117.835 114.554 -0.362 0.000 2.909 334 T HA 0.021 4.370 4.350 -0.002 0.000 0.286 334 T C -0.088 174.325 174.700 -0.478 0.000 1.002 334 T CA -0.466 61.451 62.100 -0.306 0.000 1.074 334 T CB 0.931 69.680 68.868 -0.198 0.000 0.984 334 T HN 0.640 nan 8.240 nan 0.000 0.495 335 S N 3.721 119.300 115.700 -0.202 0.000 2.515 335 S HA 0.018 4.487 4.470 -0.002 0.000 0.285 335 S C 0.820 175.358 174.600 -0.104 0.000 1.265 335 S CA -0.068 58.066 58.200 -0.110 0.000 1.079 335 S CB -0.537 62.641 63.200 -0.037 0.000 0.877 335 S HN 0.805 nan 8.310 nan 0.000 0.493 336 N N 2.235 120.902 118.700 -0.055 0.000 2.740 336 N HA -0.133 4.605 4.740 -0.002 0.000 0.248 336 N C -0.018 175.468 175.510 -0.041 0.000 1.062 336 N CA 1.106 54.146 53.050 -0.017 0.000 0.704 336 N CB -1.282 37.200 38.487 -0.009 0.000 0.968 336 N HN 0.762 nan 8.380 nan 0.000 0.547 337 G N -0.614 108.117 108.800 -0.115 0.000 2.491 337 G HA2 0.354 4.312 3.960 -0.002 0.000 0.327 337 G HA3 0.354 4.312 3.960 -0.002 0.000 0.327 337 G C -0.627 174.342 174.900 0.116 0.000 1.189 337 G CA -0.329 44.731 45.100 -0.066 0.000 0.956 337 G HN 0.135 nan 8.290 nan 0.000 0.491 338 D N -0.406 120.076 120.400 0.137 0.000 2.339 338 D HA 0.105 4.744 4.640 -0.002 0.000 0.256 338 D C 1.616 178.081 176.300 0.275 0.000 1.214 338 D CA -0.208 53.894 54.000 0.170 0.000 0.877 338 D CB 0.904 41.779 40.800 0.126 0.000 1.111 338 D HN 0.345 nan 8.370 nan 0.000 0.478 339 R N 2.766 123.397 120.500 0.218 0.000 2.152 339 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 339 R C 1.941 178.373 176.300 0.219 0.000 1.117 339 R CA 0.896 57.095 56.100 0.164 0.000 0.981 339 R CB 0.160 30.338 30.300 -0.203 0.000 0.870 339 R HN 0.411 nan 8.270 nan 0.000 0.451 340 R N 0.679 121.274 120.500 0.159 0.000 2.152 340 R HA -0.118 4.220 4.340 -0.002 0.000 0.232 340 R C 1.950 178.349 176.300 0.166 0.000 1.117 340 R CA 1.244 57.427 56.100 0.138 0.000 0.981 340 R CB -0.060 30.305 30.300 0.107 0.000 0.870 340 R HN 0.211 nan 8.270 nan 0.000 0.451 341 K N 0.548 121.097 120.400 0.248 0.000 2.025 341 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 341 K C 2.078 178.851 176.600 0.289 0.000 1.049 341 K CA 0.869 57.360 56.287 0.340 0.000 0.933 341 K CB -0.163 32.611 32.500 0.456 0.000 0.714 341 K HN 0.136 nan 8.250 nan 0.000 0.438 342 L N 1.720 123.117 121.223 0.290 0.000 2.027 342 L HA -0.202 4.136 4.340 -0.002 0.000 0.206 342 L C 1.725 178.515 176.870 -0.133 0.000 1.074 342 L CA 1.948 56.763 54.840 -0.042 0.000 0.745 342 L CB -0.372 41.800 42.059 0.188 0.000 0.898 342 L HN 0.247 nan 8.230 nan 0.000 0.433 343 E N -0.471 119.737 120.200 0.013 0.000 2.077 343 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 343 E C 2.157 178.705 176.600 -0.087 0.000 0.989 343 E CA 1.217 57.605 56.400 -0.020 0.000 0.800 343 E CB -0.087 29.652 29.700 0.064 0.000 0.746 343 E HN 0.564 nan 8.360 nan 0.000 0.452 344 Q N 0.132 119.876 119.800 -0.093 0.000 2.030 344 Q HA -0.193 4.145 4.340 -0.002 0.000 0.204 344 Q C 2.266 178.026 176.000 -0.399 0.000 0.986 344 Q CA 1.509 57.203 55.803 -0.183 0.000 0.843 344 Q CB -0.168 28.500 28.738 -0.116 0.000 0.904 344 Q HN 0.294 nan 8.270 nan 0.000 0.420 345 A N 0.251 122.759 122.820 -0.520 0.000 1.933 345 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 345 A C 1.919 179.340 177.584 -0.272 0.000 1.175 345 A CA 1.014 52.700 52.037 -0.586 0.000 0.628 345 A CB -0.531 18.051 19.000 -0.697 0.000 0.814 345 A HN 0.309 nan 8.150 nan 0.000 0.444 346 L N -0.323 120.746 121.223 -0.257 0.000 1.994 346 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 346 L C 2.992 179.807 176.870 -0.092 0.000 1.071 346 L CA 2.019 56.770 54.840 -0.149 0.000 0.745 346 L CB -1.325 40.645 42.059 -0.149 0.000 0.892 346 L HN 0.405 nan 8.230 nan 0.000 0.431 347 A N -1.187 121.579 122.820 -0.090 0.000 1.917 347 A HA -0.309 4.009 4.320 -0.002 0.000 0.219 347 A C 2.293 179.892 177.584 0.025 0.000 1.182 347 A CA 1.985 53.993 52.037 -0.050 0.000 0.633 347 A CB -1.077 17.888 19.000 -0.058 0.000 0.819 347 A HN 0.437 nan 8.150 nan 0.000 0.448 348 F N 1.457 121.332 119.950 -0.125 0.000 2.075 348 F HA -0.157 4.367 4.527 -0.005 0.000 0.297 348 F C 2.450 178.314 175.800 0.106 0.000 1.113 348 F CA 2.367 60.366 58.000 -0.001 0.000 1.218 348 F CB -0.940 37.929 39.000 -0.219 0.000 0.984 348 F HN 0.207 nan 8.300 nan 0.000 0.472 349 T N 1.397 115.876 114.554 -0.124 0.000 2.746 349 T HA -0.160 4.188 4.350 -0.002 0.000 0.267 349 T C 1.910 176.510 174.700 -0.167 0.000 1.039 349 T CA 1.454 63.482 62.100 -0.121 0.000 1.142 349 T CB -0.494 68.396 68.868 0.037 0.000 0.866 349 T HN 0.090 nan 8.240 nan 0.000 0.444 350 L N 1.633 122.792 121.223 -0.107 0.000 2.191 350 L HA -0.008 4.331 4.340 -0.002 0.000 0.212 350 L C 2.565 179.374 176.870 -0.101 0.000 1.103 350 L CA 1.712 56.491 54.840 -0.100 0.000 0.769 350 L CB -1.314 40.697 42.059 -0.079 0.000 0.908 350 L HN 0.490 nan 8.230 nan 0.000 0.438 351 T N -6.143 108.369 114.554 -0.070 0.000 3.054 351 T HA 0.226 4.575 4.350 -0.002 0.000 0.255 351 T C 0.911 175.618 174.700 0.011 0.000 1.035 351 T CA -0.182 61.913 62.100 -0.009 0.000 0.941 351 T CB 0.168 69.072 68.868 0.061 0.000 1.026 351 T HN 0.024 nan 8.240 nan 0.000 0.533 352 S N 2.321 117.931 115.700 -0.149 0.000 2.707 352 S HA 0.607 5.075 4.470 -0.002 0.000 0.276 352 S C 0.401 174.871 174.600 -0.216 0.000 1.179 352 S CA -1.067 57.005 58.200 -0.213 0.000 0.992 352 S CB 0.865 63.836 63.200 -0.382 0.000 1.030 352 S HN 0.613 nan 8.310 nan 0.000 0.554 353 R N 0.657 121.044 120.500 -0.188 0.000 2.738 353 R HA 0.588 4.926 4.340 -0.002 0.000 0.268 353 R C 0.603 176.738 176.300 -0.276 0.000 1.062 353 R CA 0.455 56.446 56.100 -0.180 0.000 1.158 353 R CB -1.364 28.875 30.300 -0.100 0.000 1.046 353 R HN 0.965 nan 8.270 nan 0.000 0.493 354 G N -0.250 108.410 108.800 -0.234 0.000 2.416 354 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.203 354 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.203 354 G C -1.514 173.236 174.900 -0.251 0.000 1.227 354 G CA -0.345 44.599 45.100 -0.260 0.000 1.041 354 G HN 0.693 nan 8.290 nan 0.000 0.546 355 V N 2.864 122.629 119.914 -0.250 0.000 2.349 355 V HA 0.539 4.657 4.120 -0.002 0.000 0.284 355 V C -1.957 174.031 176.094 -0.176 0.000 1.014 355 V CA -0.945 61.228 62.300 -0.211 0.000 0.826 355 V CB 1.736 33.419 31.823 -0.234 0.000 1.009 355 V HN 0.689 nan 8.190 nan 0.000 0.431 356 P HA 0.409 nan 4.420 nan 0.000 0.276 356 P C -0.720 176.604 177.300 0.040 0.000 1.235 356 P CA -0.045 63.005 63.100 -0.082 0.000 0.772 356 P CB 1.647 33.287 31.700 -0.100 0.000 0.871 357 A N 4.672 127.570 122.820 0.131 0.000 2.330 357 A HA 0.656 4.975 4.320 -0.002 0.000 0.313 357 A C -0.402 177.325 177.584 0.238 0.000 1.124 357 A CA -0.817 51.372 52.037 0.253 0.000 0.774 357 A CB 0.530 19.776 19.000 0.410 0.000 1.198 357 A HN 0.463 nan 8.150 nan 0.000 0.465 358 I N 2.289 122.980 120.570 0.201 0.000 2.377 358 I HA 0.227 4.396 4.170 -0.002 0.000 0.293 358 I C -0.681 175.486 176.117 0.083 0.000 0.987 358 I CA -0.639 60.751 61.300 0.150 0.000 1.185 358 I CB 1.345 39.436 38.000 0.152 0.000 1.341 358 I HN 0.705 nan 8.210 nan 0.000 0.455 359 Y N 7.993 128.249 120.300 -0.073 0.000 2.335 359 Y HA 0.169 4.718 4.550 -0.003 0.000 0.331 359 Y C -0.018 175.700 175.900 -0.304 0.000 1.094 359 Y CA -1.100 56.901 58.100 -0.165 0.000 1.253 359 Y CB 0.298 38.707 38.460 -0.084 0.000 1.203 359 Y HN 0.461 nan 8.280 nan 0.000 0.508 360 Y N 3.485 123.330 120.300 -0.758 0.000 2.903 360 Y HA 0.298 4.852 4.550 0.006 0.000 0.338 360 Y C 1.141 176.875 175.900 -0.275 0.000 1.265 360 Y CA -0.312 57.368 58.100 -0.699 0.000 1.532 360 Y CB -0.090 38.083 38.460 -0.478 0.000 1.293 360 Y HN 0.930 nan 8.280 nan 0.000 0.609 361 G N 1.604 110.408 108.800 0.008 0.000 2.205 361 G HA2 -0.385 3.573 3.960 -0.002 0.000 0.261 361 G HA3 -0.385 3.573 3.960 -0.002 0.000 0.261 361 G C 1.184 176.012 174.900 -0.120 0.000 0.980 361 G CA 0.580 45.619 45.100 -0.102 0.000 0.632 361 G HN 0.790 nan 8.290 nan 0.000 0.533 362 S N 1.085 116.722 115.700 -0.105 0.000 2.370 362 S HA -0.130 4.338 4.470 -0.002 0.000 0.226 362 S C 2.108 176.576 174.600 -0.219 0.000 1.033 362 S CA 1.850 59.992 58.200 -0.097 0.000 1.011 362 S CB -0.227 62.951 63.200 -0.036 0.000 0.852 362 S HN 0.880 nan 8.310 nan 0.000 0.457 363 E N 0.822 120.957 120.200 -0.108 0.000 2.478 363 E HA -0.102 4.247 4.350 -0.002 0.000 0.198 363 E C 0.737 177.235 176.600 -0.169 0.000 1.046 363 E CA 0.701 57.012 56.400 -0.148 0.000 0.870 363 E CB -0.201 29.554 29.700 0.092 0.000 0.818 363 E HN 0.411 nan 8.360 nan 0.000 0.527 364 Q N -0.132 119.601 119.800 -0.112 0.000 2.179 364 Q HA 0.093 4.431 4.340 -0.002 0.000 0.213 364 Q C -0.598 175.445 176.000 0.071 0.000 0.833 364 Q CA -0.491 55.321 55.803 0.014 0.000 0.990 364 Q CB -0.199 28.561 28.738 0.037 0.000 1.132 364 Q HN 0.324 nan 8.270 nan 0.000 0.493 365 Y N -0.641 119.641 120.300 -0.029 0.000 3.168 365 Y HA -0.275 4.300 4.550 0.042 0.000 0.207 365 Y C 0.286 176.206 175.900 0.034 0.000 1.280 365 Y CA 0.189 58.228 58.100 -0.102 0.000 1.235 365 Y CB -2.348 35.922 38.460 -0.316 0.000 1.370 365 Y HN 0.210 nan 8.280 nan 0.000 0.537 366 M N 0.995 120.651 119.600 0.094 0.000 2.228 366 M HA 0.255 4.734 4.480 -0.002 0.000 0.351 366 M C 0.586 176.982 176.300 0.160 0.000 1.233 366 M CA 0.523 55.870 55.300 0.079 0.000 1.129 366 M CB 0.683 33.245 32.600 -0.062 0.000 1.604 366 M HN 0.411 nan 8.290 nan 0.000 0.457 367 S N 1.496 117.286 115.700 0.150 0.000 2.648 367 S HA 1.011 5.480 4.470 -0.002 0.000 0.305 367 S C -0.236 174.405 174.600 0.068 0.000 1.094 367 S CA -0.714 57.563 58.200 0.130 0.000 0.983 367 S CB 2.218 65.481 63.200 0.106 0.000 1.101 367 S HN 1.024 nan 8.310 nan 0.000 0.514 368 G N -0.800 108.033 108.800 0.055 0.000 2.386 368 G HA2 0.516 4.475 3.960 -0.002 0.000 0.302 368 G HA3 0.516 4.475 3.960 -0.002 0.000 0.302 368 G C -0.299 174.624 174.900 0.039 0.000 1.629 368 G CA -0.332 44.790 45.100 0.038 0.000 0.917 368 G HN 0.973 nan 8.290 nan 0.000 0.676 369 G N -0.110 108.706 108.800 0.025 0.000 2.582 369 G HA2 0.484 4.442 3.960 -0.002 0.000 0.232 369 G HA3 0.484 4.442 3.960 -0.002 0.000 0.232 369 G C 0.211 175.129 174.900 0.030 0.000 1.458 369 G CA -0.621 44.493 45.100 0.023 0.000 1.062 369 G HN 0.673 nan 8.290 nan 0.000 0.566 370 N N 0.597 119.310 118.700 0.022 0.000 2.399 370 N HA 0.070 4.809 4.740 -0.002 0.000 0.250 370 N C -0.019 175.503 175.510 0.021 0.000 1.272 370 N CA -0.255 52.808 53.050 0.021 0.000 0.928 370 N CB 0.587 39.077 38.487 0.004 0.000 1.158 370 N HN 0.483 nan 8.380 nan 0.000 0.463 371 D N 1.061 121.478 120.400 0.028 0.000 3.139 371 D HA -0.115 4.523 4.640 -0.002 0.000 0.212 371 D C -1.389 174.934 176.300 0.038 0.000 1.084 371 D CA -0.329 53.700 54.000 0.047 0.000 0.777 371 D CB 0.561 41.390 40.800 0.048 0.000 1.156 371 D HN 0.350 nan 8.370 nan 0.000 0.537 372 P HA 0.047 nan 4.420 nan 0.000 0.255 372 P C 0.292 177.608 177.300 0.027 0.000 1.248 372 P CA 0.038 63.177 63.100 0.065 0.000 0.807 372 P CB 0.486 32.220 31.700 0.057 0.000 1.150 373 D N 1.399 121.811 120.400 0.021 0.000 2.264 373 D HA -0.090 4.549 4.640 -0.002 0.000 0.208 373 D C 1.068 177.382 176.300 0.024 0.000 0.966 373 D CA 0.882 54.890 54.000 0.014 0.000 0.864 373 D CB -0.095 40.713 40.800 0.013 0.000 0.933 373 D HN 0.366 nan 8.370 nan 0.000 0.499 374 N N 0.863 119.590 118.700 0.044 0.000 2.398 374 N HA -0.093 4.646 4.740 -0.002 0.000 0.188 374 N C 0.489 176.048 175.510 0.081 0.000 1.122 374 N CA 0.153 53.255 53.050 0.087 0.000 0.866 374 N CB -0.037 38.517 38.487 0.111 0.000 0.970 374 N HN 0.159 nan 8.380 nan 0.000 0.462 375 R N -0.320 120.190 120.500 0.016 0.000 2.881 375 R HA 0.600 4.939 4.340 -0.002 0.000 0.331 375 R C -0.414 175.914 176.300 0.047 0.000 1.207 375 R CA -0.582 55.520 56.100 0.004 0.000 1.265 375 R CB -0.347 29.845 30.300 -0.180 0.000 1.351 375 R HN 0.048 nan 8.270 nan 0.000 0.613 376 A N 1.629 124.464 122.820 0.024 0.000 2.310 376 A HA 0.334 4.653 4.320 -0.002 0.000 0.260 376 A C 0.207 177.847 177.584 0.094 0.000 1.112 376 A CA -0.540 51.508 52.037 0.018 0.000 0.804 376 A CB 0.459 19.452 19.000 -0.011 0.000 1.081 376 A HN 0.577 nan 8.150 nan 0.000 0.499 377 R N -0.044 120.486 120.500 0.049 0.000 2.543 377 R HA 0.246 4.585 4.340 -0.002 0.000 0.277 377 R C -0.482 175.854 176.300 0.059 0.000 1.074 377 R CA -0.614 55.531 56.100 0.075 0.000 1.076 377 R CB 0.161 30.464 30.300 0.005 0.000 0.993 377 R HN 0.585 nan 8.270 nan 0.000 0.459 378 L N 7.528 128.811 121.223 0.099 0.000 2.584 378 L HA 0.077 4.416 4.340 -0.002 0.000 0.272 378 L C -1.656 175.061 176.870 -0.255 0.000 1.195 378 L CA -0.928 53.872 54.840 -0.068 0.000 0.920 378 L CB 0.753 42.741 42.059 -0.118 0.000 1.173 378 L HN 0.684 nan 8.230 nan 0.000 0.489 379 P HA 0.045 nan 4.420 nan 0.000 0.249 379 P C -0.213 176.950 177.300 -0.228 0.000 1.229 379 P CA 0.210 63.208 63.100 -0.170 0.000 0.788 379 P CB 0.567 32.217 31.700 -0.084 0.000 1.072 380 S N -0.943 114.527 115.700 -0.384 0.000 2.558 380 S HA 0.503 4.972 4.470 -0.002 0.000 0.277 380 S C -1.633 172.642 174.600 -0.541 0.000 1.143 380 S CA -0.501 57.515 58.200 -0.306 0.000 0.865 380 S CB 0.209 63.343 63.200 -0.109 0.000 1.102 380 S HN -0.181 nan 8.310 nan 0.000 0.454 381 F N 2.379 122.212 119.950 -0.196 0.000 2.928 381 F HA 0.407 4.942 4.527 0.013 0.000 0.337 381 F C 0.950 176.727 175.800 -0.039 0.000 1.259 381 F CA -0.369 57.406 58.000 -0.376 0.000 1.267 381 F CB 0.917 39.566 39.000 -0.585 0.000 0.986 381 F HN 0.459 nan 8.300 nan 0.000 0.507 382 S N -0.154 115.630 115.700 0.140 0.000 2.531 382 S HA 0.102 4.571 4.470 -0.002 0.000 0.279 382 S C 1.294 175.883 174.600 -0.018 0.000 1.305 382 S CA 0.075 58.318 58.200 0.070 0.000 1.058 382 S CB 0.888 64.115 63.200 0.046 0.000 0.899 382 S HN 0.339 nan 8.310 nan 0.000 0.493 383 T N 2.810 117.210 114.554 -0.256 0.000 3.086 383 T HA 0.105 4.454 4.350 -0.002 0.000 0.250 383 T C 1.229 175.561 174.700 -0.614 0.000 1.074 383 T CA 0.772 62.335 62.100 -0.895 0.000 0.988 383 T CB -0.132 68.416 68.868 -0.533 0.000 0.988 383 T HN 0.832 nan 8.240 nan 0.000 0.530 384 T N -0.156 114.264 114.554 -0.222 0.000 3.182 384 T HA 0.187 4.536 4.350 -0.002 0.000 0.277 384 T C 0.860 175.580 174.700 0.033 0.000 1.013 384 T CA -0.452 61.604 62.100 -0.072 0.000 0.900 384 T CB -0.235 68.608 68.868 -0.042 0.000 1.098 384 T HN 0.345 nan 8.240 nan 0.000 0.543 385 T N -0.521 114.088 114.554 0.091 0.000 2.860 385 T HA 0.224 4.573 4.350 -0.002 0.000 0.299 385 T C 1.419 176.247 174.700 0.213 0.000 1.045 385 T CA -0.149 62.075 62.100 0.206 0.000 1.071 385 T CB 0.998 70.059 68.868 0.321 0.000 0.985 385 T HN 0.060 nan 8.240 nan 0.000 0.537 386 T N 1.705 116.399 114.554 0.233 0.000 2.788 386 T HA -0.034 4.314 4.350 -0.002 0.000 0.268 386 T C 2.416 177.215 174.700 0.164 0.000 1.044 386 T CA 1.267 63.474 62.100 0.179 0.000 1.139 386 T CB -0.777 68.189 68.868 0.163 0.000 0.867 386 T HN 0.818 nan 8.240 nan 0.000 0.454 387 A N 0.503 123.431 122.820 0.180 0.000 1.908 387 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 387 A C 2.073 179.669 177.584 0.020 0.000 1.181 387 A CA 1.529 53.555 52.037 -0.018 0.000 0.627 387 A CB -1.066 17.709 19.000 -0.376 0.000 0.818 387 A HN 0.621 nan 8.150 nan 0.000 0.445 388 Y N 0.366 120.641 120.300 -0.041 0.000 2.181 388 Y HA -0.269 4.276 4.550 -0.008 0.000 0.288 388 Y C 2.586 178.461 175.900 -0.040 0.000 1.146 388 Y CA 2.345 60.419 58.100 -0.043 0.000 1.164 388 Y CB -0.218 38.233 38.460 -0.015 0.000 0.982 388 Y HN 0.426 nan 8.280 nan 0.000 0.515 389 Q N -0.905 119.032 119.800 0.228 0.000 2.167 389 Q HA -0.162 4.176 4.340 -0.002 0.000 0.202 389 Q C 2.273 178.286 176.000 0.022 0.000 0.970 389 Q CA 1.732 57.611 55.803 0.127 0.000 0.855 389 Q CB -0.158 28.649 28.738 0.114 0.000 0.911 389 Q HN 0.380 nan 8.270 nan 0.000 0.438 390 V N 0.907 120.823 119.914 0.004 0.000 2.261 390 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 390 V C 2.087 178.137 176.094 -0.074 0.000 1.047 390 V CA 1.710 63.989 62.300 -0.035 0.000 1.015 390 V CB -0.445 31.358 31.823 -0.034 0.000 0.642 390 V HN 0.352 nan 8.190 nan 0.000 0.446 391 I N -0.213 120.291 120.570 -0.110 0.000 2.226 391 I HA -0.314 3.854 4.170 -0.002 0.000 0.245 391 I C 2.653 178.669 176.117 -0.169 0.000 1.100 391 I CA 1.899 63.110 61.300 -0.149 0.000 1.374 391 I CB -0.455 37.423 38.000 -0.203 0.000 1.057 391 I HN 0.381 nan 8.210 nan 0.000 0.413 392 Q N 1.398 121.082 119.800 -0.193 0.000 2.124 392 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 392 Q C 2.052 178.000 176.000 -0.088 0.000 0.977 392 Q CA 1.639 57.348 55.803 -0.156 0.000 0.850 392 Q CB 0.120 28.796 28.738 -0.103 0.000 0.901 392 Q HN 0.447 nan 8.270 nan 0.000 0.429 393 K N -0.476 119.883 120.400 -0.067 0.000 2.186 393 K HA 0.034 4.353 4.320 -0.002 0.000 0.202 393 K C 1.856 178.415 176.600 -0.068 0.000 1.052 393 K CA 0.649 56.903 56.287 -0.055 0.000 0.965 393 K CB 0.304 32.778 32.500 -0.043 0.000 0.746 393 K HN 0.221 nan 8.250 nan 0.000 0.457 394 L N -0.547 120.628 121.223 -0.081 0.000 2.357 394 L HA 0.154 4.493 4.340 -0.002 0.000 0.211 394 L C 2.353 179.168 176.870 -0.091 0.000 1.075 394 L CA 0.273 55.062 54.840 -0.084 0.000 0.830 394 L CB -0.249 41.760 42.059 -0.084 0.000 0.996 394 L HN 0.082 nan 8.230 nan 0.000 0.467 395 A N 1.327 124.088 122.820 -0.098 0.000 1.908 395 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 395 A C -0.191 177.331 177.584 -0.103 0.000 1.181 395 A CA 1.647 53.623 52.037 -0.102 0.000 0.627 395 A CB -1.747 17.189 19.000 -0.107 0.000 0.818 395 A HN 0.259 nan 8.150 nan 0.000 0.445 396 P HA -0.109 nan 4.420 nan 0.000 0.221 396 P C 1.087 178.331 177.300 -0.093 0.000 1.145 396 P CA 0.578 63.624 63.100 -0.089 0.000 0.795 396 P CB -0.068 31.588 31.700 -0.073 0.000 0.775 397 L N -0.766 120.402 121.223 -0.092 0.000 2.191 397 L HA -0.122 4.216 4.340 -0.002 0.000 0.212 397 L C 2.317 179.112 176.870 -0.124 0.000 1.103 397 L CA 1.686 56.470 54.840 -0.093 0.000 0.769 397 L CB -0.896 41.113 42.059 -0.083 0.000 0.908 397 L HN -0.058 nan 8.230 nan 0.000 0.438 398 R N -1.011 119.401 120.500 -0.146 0.000 2.189 398 R HA -0.060 4.278 4.340 -0.002 0.000 0.218 398 R C 1.884 178.051 176.300 -0.221 0.000 1.074 398 R CA 0.498 56.476 56.100 -0.203 0.000 0.991 398 R CB -0.073 30.105 30.300 -0.203 0.000 0.883 398 R HN 0.256 nan 8.270 nan 0.000 0.457 399 K N 0.258 120.559 120.400 -0.166 0.000 2.098 399 K HA 0.012 4.330 4.320 -0.002 0.000 0.203 399 K C 2.198 178.723 176.600 -0.124 0.000 1.051 399 K CA 1.516 57.715 56.287 -0.148 0.000 0.957 399 K CB -0.039 32.389 32.500 -0.119 0.000 0.738 399 K HN 0.142 nan 8.250 nan 0.000 0.447 400 S N 0.138 115.776 115.700 -0.105 0.000 2.406 400 S HA -0.024 4.444 4.470 -0.002 0.000 0.224 400 S C 0.935 175.488 174.600 -0.078 0.000 1.030 400 S CA 0.087 58.238 58.200 -0.081 0.000 0.958 400 S CB -0.282 62.878 63.200 -0.066 0.000 0.811 400 S HN 0.227 nan 8.310 nan 0.000 0.489 401 N N 2.929 121.574 118.700 -0.091 0.000 2.527 401 N HA 0.341 5.080 4.740 -0.002 0.000 0.236 401 N C -2.055 173.391 175.510 -0.108 0.000 0.999 401 N CA -2.183 50.823 53.050 -0.073 0.000 0.935 401 N CB 1.638 40.092 38.487 -0.055 0.000 1.132 401 N HN 0.080 nan 8.380 nan 0.000 0.511 402 P HA -0.122 nan 4.420 nan 0.000 0.225 402 P C 0.791 178.018 177.300 -0.123 0.000 1.148 402 P CA 0.679 63.697 63.100 -0.137 0.000 0.779 402 P CB 0.267 32.025 31.700 0.096 0.000 0.780 403 A N 0.276 123.127 122.820 0.051 0.000 1.930 403 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 403 A C 2.246 179.822 177.584 -0.013 0.000 1.175 403 A CA 1.140 53.241 52.037 0.108 0.000 0.627 403 A CB -1.138 17.950 19.000 0.146 0.000 0.815 403 A HN 0.042 nan 8.150 nan 0.000 0.443 404 I N -0.205 120.315 120.570 -0.084 0.000 2.193 404 I HA -0.195 3.973 4.170 -0.002 0.000 0.240 404 I C 2.953 178.920 176.117 -0.250 0.000 1.084 404 I CA 1.520 62.746 61.300 -0.123 0.000 1.365 404 I CB -1.545 36.381 38.000 -0.123 0.000 1.064 404 I HN 0.356 nan 8.210 nan 0.000 0.410 405 A N -0.254 122.309 122.820 -0.428 0.000 1.933 405 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 405 A C 1.715 178.794 177.584 -0.842 0.000 1.175 405 A CA 1.592 53.196 52.037 -0.722 0.000 0.628 405 A CB -0.581 17.759 19.000 -1.100 0.000 0.814 405 A HN 0.567 nan 8.150 nan 0.000 0.444 406 Y N -1.686 118.402 120.300 -0.353 0.000 2.610 406 Y HA 0.344 4.894 4.550 -0.001 0.000 0.254 406 Y C 1.494 177.290 175.900 -0.173 0.000 1.110 406 Y CA -0.652 57.213 58.100 -0.391 0.000 1.238 406 Y CB -0.050 37.885 38.460 -0.874 0.000 1.322 406 Y HN 0.270 nan 8.280 nan 0.000 0.547 407 G N 1.221 110.049 108.800 0.047 0.000 2.606 407 G HA2 0.310 4.269 3.960 -0.002 0.000 0.252 407 G HA3 0.310 4.269 3.960 -0.002 0.000 0.252 407 G C 0.251 175.232 174.900 0.135 0.000 1.206 407 G CA -0.153 45.079 45.100 0.220 0.000 0.861 407 G HN 0.227 nan 8.290 nan 0.000 0.561 408 S N -0.585 115.200 115.700 0.141 0.000 2.580 408 S HA 0.436 4.904 4.470 -0.002 0.000 0.266 408 S C 0.137 174.607 174.600 -0.217 0.000 1.354 408 S CA -0.255 57.929 58.200 -0.025 0.000 1.008 408 S CB 1.094 64.298 63.200 0.006 0.000 0.898 408 S HN 0.595 nan 8.310 nan 0.000 0.555 409 T N 1.734 116.101 114.554 -0.311 0.000 2.807 409 T HA 0.580 4.928 4.350 -0.002 0.000 0.279 409 T C -1.320 173.156 174.700 -0.373 0.000 0.993 409 T CA -0.523 61.440 62.100 -0.228 0.000 0.970 409 T CB 0.708 69.535 68.868 -0.069 0.000 0.950 409 T HN 0.792 nan 8.240 nan 0.000 0.441 410 H N 0.026 119.213 119.070 0.195 0.000 2.877 410 H HA 0.378 4.933 4.556 -0.002 0.000 0.347 410 H C -0.515 174.941 175.328 0.212 0.000 1.042 410 H CA -0.842 55.307 56.048 0.169 0.000 1.276 410 H CB 1.153 31.002 29.762 0.144 0.000 1.681 410 H HN 0.454 nan 8.280 nan 0.000 0.521 411 E N 2.876 123.248 120.200 0.287 0.000 2.344 411 E HA 0.045 4.394 4.350 -0.002 0.000 0.270 411 E C 0.064 176.805 176.600 0.235 0.000 1.021 411 E CA -0.164 56.390 56.400 0.257 0.000 0.887 411 E CB 0.532 30.330 29.700 0.163 0.000 0.997 411 E HN 0.625 nan 8.360 nan 0.000 0.429 412 R N 3.329 123.982 120.500 0.255 0.000 2.287 412 R HA 0.134 4.473 4.340 -0.002 0.000 0.197 412 R C -0.230 176.243 176.300 0.288 0.000 0.900 412 R CA 0.202 56.442 56.100 0.234 0.000 1.052 412 R CB 0.324 30.764 30.300 0.232 0.000 1.117 412 R HN 0.575 nan 8.270 nan 0.000 0.568 413 W N 0.158 121.513 121.300 0.091 0.000 3.274 413 W HA 0.615 5.273 4.660 -0.003 0.000 0.327 413 W C -1.605 174.929 176.519 0.024 0.000 1.172 413 W CA -0.641 56.737 57.345 0.055 0.000 1.217 413 W CB 1.298 30.791 29.460 0.055 0.000 1.376 413 W HN -0.158 nan 8.180 nan 0.000 0.507 414 I N 6.045 126.385 120.570 -0.383 0.000 2.842 414 I HA 0.429 4.598 4.170 -0.002 0.000 0.297 414 I C -1.216 174.560 176.117 -0.568 0.000 1.380 414 I CA -0.456 60.650 61.300 -0.323 0.000 1.018 414 I CB 1.676 39.464 38.000 -0.354 0.000 1.311 414 I HN 0.717 nan 8.210 nan 0.000 0.439 415 N N 3.232 121.732 118.700 -0.334 0.000 3.418 415 N HA 0.313 5.052 4.740 -0.002 0.000 0.316 415 N C -0.661 174.750 175.510 -0.166 0.000 1.601 415 N CA -0.719 52.214 53.050 -0.195 0.000 0.805 415 N CB 0.512 38.959 38.487 -0.067 0.000 1.873 415 N HN 0.540 nan 8.380 nan 0.000 0.615 416 N N -0.635 118.077 118.700 0.019 0.000 2.494 416 N HA -0.051 4.688 4.740 -0.002 0.000 0.182 416 N C -0.345 175.144 175.510 -0.035 0.000 1.076 416 N CA 0.975 54.035 53.050 0.016 0.000 0.908 416 N CB -0.192 38.363 38.487 0.114 0.000 0.967 416 N HN 0.472 nan 8.380 nan 0.000 0.449 417 D N -0.197 120.203 120.400 -0.001 0.000 2.469 417 D HA 0.213 4.852 4.640 -0.002 0.000 0.213 417 D C -0.441 175.883 176.300 0.041 0.000 1.135 417 D CA 0.052 54.055 54.000 0.005 0.000 0.834 417 D CB 1.537 42.359 40.800 0.037 0.000 1.009 417 D HN -0.008 nan 8.370 nan 0.000 0.507 418 V N 1.682 121.645 119.914 0.081 0.000 2.638 418 V HA 0.472 4.590 4.120 -0.002 0.000 0.306 418 V C -0.566 175.628 176.094 0.168 0.000 1.052 418 V CA -0.862 61.540 62.300 0.169 0.000 0.885 418 V CB 3.074 35.076 31.823 0.299 0.000 0.999 418 V HN -0.078 nan 8.190 nan 0.000 0.424 419 I N 5.392 126.076 120.570 0.191 0.000 2.647 419 I HA 0.707 4.876 4.170 -0.002 0.000 0.295 419 I C -1.471 174.826 176.117 0.301 0.000 1.078 419 I CA -0.982 60.453 61.300 0.224 0.000 1.048 419 I CB 2.050 40.159 38.000 0.182 0.000 1.239 419 I HN 0.764 nan 8.210 nan 0.000 0.421 420 I N 7.564 128.335 120.570 0.335 0.000 2.478 420 I HA 0.518 4.687 4.170 -0.002 0.000 0.287 420 I C -1.675 174.619 176.117 0.295 0.000 1.042 420 I CA -0.127 61.329 61.300 0.260 0.000 1.067 420 I CB 1.481 39.651 38.000 0.283 0.000 1.233 420 I HN 0.479 nan 8.210 nan 0.000 0.431 421 Y N 3.084 123.521 120.300 0.229 0.000 2.549 421 Y HA 0.785 5.332 4.550 -0.004 0.000 0.339 421 Y C -0.681 175.344 175.900 0.209 0.000 1.053 421 Y CA -1.176 57.053 58.100 0.215 0.000 1.105 421 Y CB 1.000 39.581 38.460 0.202 0.000 1.258 421 Y HN 0.754 nan 8.280 nan 0.000 0.478 422 E N 2.286 122.708 120.200 0.370 0.000 2.199 422 E HA 0.475 4.824 4.350 -0.002 0.000 0.269 422 E C -1.103 175.712 176.600 0.358 0.000 0.899 422 E CA -1.139 55.447 56.400 0.310 0.000 0.772 422 E CB 1.041 30.929 29.700 0.314 0.000 1.155 422 E HN 0.625 nan 8.360 nan 0.000 0.408 423 R N 3.247 123.905 120.500 0.264 0.000 2.460 423 R HA 0.461 4.800 4.340 -0.002 0.000 0.303 423 R C -0.688 175.754 176.300 0.238 0.000 0.968 423 R CA -0.621 55.604 56.100 0.209 0.000 0.889 423 R CB 1.532 31.925 30.300 0.154 0.000 1.123 423 R HN 0.523 nan 8.270 nan 0.000 0.455 424 K N 2.131 122.696 120.400 0.275 0.000 2.525 424 K HA 0.460 4.779 4.320 -0.002 0.000 0.254 424 K C -1.884 174.925 176.600 0.349 0.000 0.934 424 K CA -0.596 55.875 56.287 0.306 0.000 0.802 424 K CB 1.547 34.272 32.500 0.375 0.000 1.295 424 K HN 0.406 nan 8.250 nan 0.000 0.433 425 F N 3.787 123.814 119.950 0.128 0.000 2.915 425 F HA 0.386 4.912 4.527 -0.001 0.000 0.350 425 F C 0.215 176.066 175.800 0.086 0.000 1.248 425 F CA 0.744 58.812 58.000 0.113 0.000 1.084 425 F CB 1.198 40.276 39.000 0.130 0.000 1.391 425 F HN 0.849 nan 8.300 nan 0.000 0.548 426 G N 5.284 113.931 108.800 -0.254 0.000 2.596 426 G HA2 -0.368 3.590 3.960 -0.002 0.000 0.304 426 G HA3 -0.368 3.590 3.960 -0.002 0.000 0.304 426 G C 0.544 175.443 174.900 -0.002 0.000 1.189 426 G CA 0.521 45.518 45.100 -0.171 0.000 0.986 426 G HN 0.647 nan 8.290 nan 0.000 0.548 427 N N 2.344 121.072 118.700 0.047 0.000 2.204 427 N HA 0.106 4.844 4.740 -0.002 0.000 0.219 427 N C -0.035 175.590 175.510 0.191 0.000 1.151 427 N CA -0.035 53.090 53.050 0.124 0.000 0.867 427 N CB 0.067 38.639 38.487 0.141 0.000 1.043 427 N HN 0.493 nan 8.380 nan 0.000 0.516 428 N N 0.885 119.674 118.700 0.149 0.000 2.518 428 N HA 0.279 5.018 4.740 -0.002 0.000 0.283 428 N C -0.413 175.205 175.510 0.180 0.000 1.119 428 N CA 0.044 53.177 53.050 0.138 0.000 0.983 428 N CB 2.377 40.941 38.487 0.128 0.000 1.139 428 N HN -0.233 nan 8.380 nan 0.000 0.465 429 V N 0.128 120.146 119.914 0.174 0.000 3.049 429 V HA 0.804 4.922 4.120 -0.002 0.000 0.309 429 V C -0.771 175.393 176.094 0.117 0.000 1.148 429 V CA -0.893 61.502 62.300 0.159 0.000 0.990 429 V CB 2.009 33.923 31.823 0.151 0.000 1.039 429 V HN 0.828 nan 8.190 nan 0.000 0.430 430 A N 2.176 125.056 122.820 0.101 0.000 2.455 430 A HA 0.923 5.241 4.320 -0.002 0.000 0.300 430 A C -1.121 176.498 177.584 0.059 0.000 1.040 430 A CA -0.486 51.589 52.037 0.062 0.000 0.697 430 A CB 2.049 21.070 19.000 0.036 0.000 1.265 430 A HN 1.778 nan 8.150 nan 0.000 0.407 431 V N 0.249 120.193 119.914 0.050 0.000 2.709 431 V HA 0.917 5.035 4.120 -0.002 0.000 0.308 431 V C -0.591 175.458 176.094 -0.075 0.000 1.062 431 V CA -0.650 61.679 62.300 0.048 0.000 0.901 431 V CB 0.928 32.857 31.823 0.176 0.000 1.003 431 V HN 1.975 nan 8.190 nan 0.000 0.425 432 V N 3.152 122.872 119.914 -0.323 0.000 2.709 432 V HA 1.017 5.136 4.120 -0.002 0.000 0.308 432 V C -0.115 175.778 176.094 -0.336 0.000 1.062 432 V CA 0.180 62.213 62.300 -0.444 0.000 0.901 432 V CB 1.637 33.167 31.823 -0.487 0.000 1.003 432 V HN 2.049 nan 8.190 nan 0.000 0.425 433 A N 7.031 129.729 122.820 -0.203 0.000 2.343 433 A HA 0.929 5.247 4.320 -0.002 0.000 0.316 433 A C -0.908 176.695 177.584 0.032 0.000 1.104 433 A CA -0.668 51.387 52.037 0.030 0.000 0.768 433 A CB 1.142 20.286 19.000 0.240 0.000 1.213 433 A HN 0.996 nan 8.150 nan 0.000 0.456 434 I N 2.326 122.971 120.570 0.125 0.000 2.478 434 I HA 0.269 4.437 4.170 -0.002 0.000 0.287 434 I C -0.732 175.485 176.117 0.167 0.000 1.042 434 I CA -0.749 60.641 61.300 0.151 0.000 1.067 434 I CB 2.255 40.399 38.000 0.239 0.000 1.233 434 I HN 0.653 nan 8.210 nan 0.000 0.431 435 N N 5.736 124.520 118.700 0.140 0.000 2.501 435 N HA 0.229 4.967 4.740 -0.002 0.000 0.245 435 N C 0.820 176.414 175.510 0.139 0.000 0.974 435 N CA -0.702 52.423 53.050 0.125 0.000 0.941 435 N CB 0.890 39.435 38.487 0.097 0.000 1.122 435 N HN 0.608 nan 8.380 nan 0.000 0.507 436 R N 2.096 122.680 120.500 0.140 0.000 2.307 436 R HA 0.076 4.414 4.340 -0.002 0.000 0.199 436 R C -0.006 176.355 176.300 0.102 0.000 1.000 436 R CA 0.028 56.222 56.100 0.155 0.000 1.023 436 R CB -0.116 30.241 30.300 0.095 0.000 0.908 436 R HN 0.291 nan 8.270 nan 0.000 0.473 437 N N 1.300 120.047 118.700 0.077 0.000 2.430 437 N HA 0.027 4.766 4.740 -0.002 0.000 0.265 437 N C 0.357 175.907 175.510 0.068 0.000 1.100 437 N CA -0.121 52.966 53.050 0.062 0.000 0.961 437 N CB 1.000 39.518 38.487 0.052 0.000 1.075 437 N HN 0.123 nan 8.380 nan 0.000 0.478 438 M N 2.945 122.584 119.600 0.066 0.000 2.618 438 M HA 0.029 4.508 4.480 -0.002 0.000 0.240 438 M C 0.149 176.479 176.300 0.051 0.000 1.123 438 M CA 0.689 56.027 55.300 0.064 0.000 1.060 438 M CB -0.927 31.714 32.600 0.067 0.000 1.535 438 M HN 0.534 nan 8.290 nan 0.000 0.507 439 N N -1.011 117.715 118.700 0.045 0.000 2.211 439 N HA 0.048 4.786 4.740 -0.002 0.000 0.216 439 N C -0.403 175.128 175.510 0.035 0.000 1.240 439 N CA 0.066 53.138 53.050 0.037 0.000 0.895 439 N CB 0.760 39.266 38.487 0.031 0.000 1.102 439 N HN -0.004 nan 8.380 nan 0.000 0.498 440 T N 2.407 116.984 114.554 0.039 0.000 2.786 440 T HA 0.410 4.758 4.350 -0.002 0.000 0.283 440 T C -2.734 171.990 174.700 0.039 0.000 0.992 440 T CA -1.516 60.606 62.100 0.037 0.000 0.954 440 T CB 2.205 71.095 68.868 0.037 0.000 0.934 440 T HN -0.165 nan 8.240 nan 0.000 0.440 441 P HA 0.388 nan 4.420 nan 0.000 0.270 441 P C -1.186 176.123 177.300 0.015 0.000 1.227 441 P CA -0.427 62.689 63.100 0.027 0.000 0.788 441 P CB 0.433 32.147 31.700 0.022 0.000 0.926 442 A N 0.865 123.676 122.820 -0.014 0.000 2.374 442 A HA 0.551 4.869 4.320 -0.002 0.000 0.305 442 A C -0.597 176.888 177.584 -0.166 0.000 1.053 442 A CA -0.404 51.603 52.037 -0.049 0.000 0.726 442 A CB 0.885 19.864 19.000 -0.034 0.000 1.229 442 A HN 0.327 nan 8.150 nan 0.000 0.431 443 S N 2.740 118.345 115.700 -0.157 0.000 2.411 443 S HA 0.419 4.887 4.470 -0.002 0.000 0.294 443 S C -0.116 174.228 174.600 -0.426 0.000 1.115 443 S CA -0.388 57.667 58.200 -0.242 0.000 1.071 443 S CB 0.064 63.201 63.200 -0.105 0.000 0.967 443 S HN 0.488 nan 8.310 nan 0.000 0.488 444 I N 4.079 124.171 120.570 -0.795 0.000 2.297 444 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 444 I C 0.370 176.084 176.117 -0.672 0.000 1.033 444 I CA -0.227 60.386 61.300 -1.146 0.000 1.253 444 I CB 0.030 36.963 38.000 -1.780 0.000 1.396 444 I HN 0.397 nan 8.210 nan 0.000 0.476 445 T N 3.468 117.832 114.554 -0.318 0.000 2.841 445 T HA 0.601 4.950 4.350 -0.002 0.000 0.283 445 T C 0.816 175.582 174.700 0.110 0.000 1.000 445 T CA -0.207 61.858 62.100 -0.058 0.000 0.977 445 T CB 1.857 70.751 68.868 0.044 0.000 0.979 445 T HN 0.928 nan 8.240 nan 0.000 0.446 446 G N 1.701 110.556 108.800 0.093 0.000 2.132 446 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.234 446 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.234 446 G C -0.097 174.934 174.900 0.218 0.000 0.989 446 G CA -0.285 44.916 45.100 0.169 0.000 0.676 446 G HN 0.720 nan 8.290 nan 0.000 0.522 447 L N 1.477 122.775 121.223 0.125 0.000 2.369 447 L HA 0.637 4.975 4.340 -0.002 0.000 0.279 447 L C 0.285 177.221 176.870 0.110 0.000 1.108 447 L CA -0.418 54.512 54.840 0.149 0.000 0.852 447 L CB 1.233 43.336 42.059 0.073 0.000 1.169 447 L HN 0.079 nan 8.230 nan 0.000 0.452 448 V N 5.150 125.135 119.914 0.118 0.000 2.513 448 V HA 0.662 4.780 4.120 -0.002 0.000 0.299 448 V C 0.297 176.426 176.094 0.058 0.000 1.035 448 V CA -0.405 61.935 62.300 0.067 0.000 0.889 448 V CB 1.734 33.594 31.823 0.061 0.000 0.988 448 V HN 0.904 nan 8.190 nan 0.000 0.440 449 T N 1.811 116.376 114.554 0.019 0.000 2.865 449 T HA 0.314 4.662 4.350 -0.002 0.000 0.294 449 T C 0.644 175.334 174.700 -0.018 0.000 1.119 449 T CA -0.269 61.834 62.100 0.005 0.000 1.007 449 T CB 2.052 70.902 68.868 -0.029 0.000 1.225 449 T HN 0.578 nan 8.240 nan 0.000 0.515 450 S N 1.092 116.782 115.700 -0.016 0.000 2.575 450 S HA 0.305 4.774 4.470 -0.002 0.000 0.215 450 S C 0.616 175.188 174.600 -0.047 0.000 0.966 450 S CA -0.224 57.964 58.200 -0.019 0.000 0.911 450 S CB -0.374 62.832 63.200 0.011 0.000 0.780 450 S HN 0.435 nan 8.310 nan 0.000 0.514 451 L N 2.811 123.973 121.223 -0.102 0.000 2.453 451 L HA 0.186 4.525 4.340 -0.002 0.000 0.272 451 L C -2.300 174.486 176.870 -0.139 0.000 1.182 451 L CA -1.768 52.960 54.840 -0.187 0.000 0.858 451 L CB -0.260 41.538 42.059 -0.435 0.000 1.120 451 L HN -0.082 nan 8.230 nan 0.000 0.474 452 P HA -0.023 nan 4.420 nan 0.000 0.266 452 P C -0.892 176.398 177.300 -0.016 0.000 1.193 452 P CA -0.215 62.772 63.100 -0.189 0.000 0.770 452 P CB 0.330 31.756 31.700 -0.456 0.000 0.836 453 R N 1.536 122.015 120.500 -0.035 0.000 2.570 453 R HA 0.537 4.876 4.340 -0.002 0.000 0.277 453 R C 0.337 176.615 176.300 -0.037 0.000 1.039 453 R CA -0.074 56.021 56.100 -0.008 0.000 1.065 453 R CB -0.336 29.946 30.300 -0.030 0.000 0.964 453 R HN 0.665 nan 8.270 nan 0.000 0.428 454 G N 1.028 109.794 108.800 -0.057 0.000 2.341 454 G HA2 0.201 4.160 3.960 -0.002 0.000 0.293 454 G HA3 0.201 4.160 3.960 -0.002 0.000 0.293 454 G C -1.429 173.281 174.900 -0.317 0.000 1.298 454 G CA -0.423 44.542 45.100 -0.224 0.000 0.868 454 G HN 0.840 nan 8.290 nan 0.000 0.540 455 S N -1.146 114.300 115.700 -0.423 0.000 2.578 455 S HA 0.829 5.298 4.470 -0.002 0.000 0.301 455 S C -1.393 172.880 174.600 -0.544 0.000 1.091 455 S CA -0.727 57.275 58.200 -0.330 0.000 1.032 455 S CB 1.903 64.993 63.200 -0.185 0.000 1.064 455 S HN 0.745 nan 8.310 nan 0.000 0.508 456 Y N 0.783 121.018 120.300 -0.107 0.000 2.338 456 Y HA 0.397 4.945 4.550 -0.003 0.000 0.333 456 Y C 0.010 175.983 175.900 0.122 0.000 0.968 456 Y CA -0.885 57.221 58.100 0.009 0.000 1.123 456 Y CB 1.341 39.788 38.460 -0.022 0.000 1.165 456 Y HN 0.742 nan 8.280 nan 0.000 0.452 457 N N 1.445 120.292 118.700 0.244 0.000 2.508 457 N HA 0.070 4.808 4.740 -0.002 0.000 0.264 457 N C -0.920 174.793 175.510 0.338 0.000 1.216 457 N CA -0.516 52.671 53.050 0.229 0.000 0.943 457 N CB 0.504 39.063 38.487 0.120 0.000 1.113 457 N HN 0.552 nan 8.380 nan 0.000 0.447 458 D N 0.601 121.141 120.400 0.234 0.000 2.417 458 D HA -0.039 4.600 4.640 -0.002 0.000 0.250 458 D C 1.133 177.409 176.300 -0.040 0.000 1.166 458 D CA -0.494 53.486 54.000 -0.034 0.000 0.881 458 D CB 0.891 41.655 40.800 -0.059 0.000 1.164 458 D HN 0.370 nan 8.370 nan 0.000 0.467 459 V N 2.599 122.455 119.914 -0.096 0.000 2.970 459 V HA -0.069 4.049 4.120 -0.002 0.000 0.260 459 V C 1.789 177.846 176.094 -0.061 0.000 1.100 459 V CA 1.028 63.298 62.300 -0.050 0.000 1.122 459 V CB -0.785 31.006 31.823 -0.053 0.000 0.721 459 V HN 0.597 nan 8.190 nan 0.000 0.483 460 L N 1.513 122.680 121.223 -0.094 0.000 2.599 460 L HA 0.386 4.725 4.340 -0.002 0.000 0.230 460 L C 1.968 178.816 176.870 -0.037 0.000 1.141 460 L CA 0.758 55.557 54.840 -0.069 0.000 0.877 460 L CB -0.820 41.185 42.059 -0.091 0.000 1.009 460 L HN 0.613 nan 8.230 nan 0.000 0.447 461 G N 0.084 108.869 108.800 -0.024 0.000 2.225 461 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.267 461 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.267 461 G C 0.984 175.887 174.900 0.005 0.000 1.024 461 G CA 0.358 45.458 45.100 0.000 0.000 0.784 461 G HN 0.698 nan 8.290 nan 0.000 0.507 462 G N -0.862 107.936 108.800 -0.003 0.000 2.148 462 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.254 462 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.254 462 G C 1.266 176.170 174.900 0.007 0.000 0.981 462 G CA 1.066 46.170 45.100 0.007 0.000 0.670 462 G HN 1.916 nan 8.290 nan 0.000 0.528 463 I N -2.373 118.198 120.570 0.001 0.000 2.546 463 I HA 0.251 4.420 4.170 -0.002 0.000 0.255 463 I C 1.664 177.789 176.117 0.013 0.000 1.163 463 I CA 1.012 62.319 61.300 0.012 0.000 1.457 463 I CB -0.173 37.837 38.000 0.017 0.000 1.092 463 I HN 0.169 nan 8.210 nan 0.000 0.434 464 L N 2.503 123.726 121.223 -0.000 0.000 3.034 464 L HA 0.332 4.671 4.340 -0.002 0.000 0.245 464 L C -0.121 176.755 176.870 0.011 0.000 1.295 464 L CA -0.253 54.590 54.840 0.006 0.000 1.068 464 L CB -0.663 41.390 42.059 -0.009 0.000 1.426 464 L HN 0.285 nan 8.230 nan 0.000 0.531 465 N N 0.374 119.086 118.700 0.019 0.000 2.725 465 N HA -0.146 4.592 4.740 -0.002 0.000 0.249 465 N C 0.600 176.135 175.510 0.041 0.000 1.103 465 N CA 0.962 54.033 53.050 0.034 0.000 0.707 465 N CB -1.114 37.400 38.487 0.044 0.000 1.043 465 N HN 0.610 nan 8.380 nan 0.000 0.553 466 G N 0.003 108.812 108.800 0.016 0.000 2.621 466 G HA2 0.487 4.446 3.960 -0.002 0.000 0.271 466 G HA3 0.487 4.446 3.960 -0.002 0.000 0.271 466 G C 0.409 175.358 174.900 0.081 0.000 1.236 466 G CA 0.149 45.259 45.100 0.016 0.000 0.958 466 G HN 0.566 nan 8.290 nan 0.000 0.512 467 N N -2.665 116.134 118.700 0.166 0.000 2.853 467 N HA 0.449 5.187 4.740 -0.002 0.000 0.258 467 N C -0.939 174.745 175.510 0.290 0.000 1.444 467 N CA -0.796 52.357 53.050 0.172 0.000 0.837 467 N CB 1.131 39.696 38.487 0.130 0.000 1.489 467 N HN 0.353 nan 8.380 nan 0.000 0.529 468 T N 0.703 115.334 114.554 0.127 0.000 2.897 468 T HA 0.339 4.688 4.350 -0.002 0.000 0.294 468 T C -0.590 173.968 174.700 -0.236 0.000 1.004 468 T CA -0.187 61.952 62.100 0.065 0.000 1.106 468 T CB 0.271 69.145 68.868 0.010 0.000 0.949 468 T HN 0.391 nan 8.240 nan 0.000 0.520 469 L N 3.348 124.264 121.223 -0.510 0.000 2.295 469 L HA 0.459 4.798 4.340 -0.002 0.000 0.285 469 L C 0.016 176.679 176.870 -0.345 0.000 1.035 469 L CA 0.060 54.399 54.840 -0.835 0.000 0.806 469 L CB 1.528 42.681 42.059 -1.510 0.000 1.214 469 L HN 0.598 nan 8.230 nan 0.000 0.426 470 T N 4.381 118.773 114.554 -0.269 0.000 2.772 470 T HA 0.527 4.876 4.350 -0.002 0.000 0.288 470 T C -0.601 174.043 174.700 -0.094 0.000 0.994 470 T CA -0.337 61.685 62.100 -0.130 0.000 0.951 470 T CB 1.085 69.891 68.868 -0.103 0.000 0.933 470 T HN 0.282 nan 8.240 nan 0.000 0.447 471 V N 3.438 123.341 119.914 -0.018 0.000 2.435 471 V HA 0.735 4.853 4.120 -0.002 0.000 0.290 471 V C 0.871 176.960 176.094 -0.009 0.000 1.030 471 V CA -0.381 61.916 62.300 -0.005 0.000 0.881 471 V CB 1.617 33.484 31.823 0.073 0.000 0.983 471 V HN 0.995 nan 8.190 nan 0.000 0.445 472 G N 2.654 111.443 108.800 -0.018 0.000 2.782 472 G HA2 0.666 4.625 3.960 -0.002 0.000 0.201 472 G HA3 0.666 4.625 3.960 -0.002 0.000 0.201 472 G C -0.003 174.887 174.900 -0.016 0.000 1.374 472 G CA -0.201 44.888 45.100 -0.018 0.000 1.039 472 G HN 1.014 nan 8.290 nan 0.000 0.576 473 A N -1.458 121.354 122.820 -0.015 0.000 2.477 473 A HA 0.506 4.825 4.320 -0.002 0.000 0.246 473 A C 1.436 179.014 177.584 -0.011 0.000 1.078 473 A CA 1.103 53.132 52.037 -0.014 0.000 0.770 473 A CB -0.514 18.479 19.000 -0.011 0.000 1.011 473 A HN 2.503 nan 8.150 nan 0.000 0.494 474 G N 1.041 109.832 108.800 -0.014 0.000 2.198 474 G HA2 0.157 4.115 3.960 -0.002 0.000 0.260 474 G HA3 0.157 4.115 3.960 -0.002 0.000 0.260 474 G C 1.570 176.462 174.900 -0.013 0.000 1.025 474 G CA 0.990 46.083 45.100 -0.012 0.000 0.769 474 G HN 2.809 nan 8.290 nan 0.000 0.507 475 G N -1.738 107.050 108.800 -0.021 0.000 2.166 475 G HA2 0.144 4.102 3.960 -0.002 0.000 0.260 475 G HA3 0.144 4.102 3.960 -0.002 0.000 0.260 475 G C 0.724 175.614 174.900 -0.017 0.000 0.986 475 G CA 1.252 46.335 45.100 -0.027 0.000 0.683 475 G HN 2.352 nan 8.290 nan 0.000 0.527 476 A N -0.119 122.697 122.820 -0.007 0.000 2.362 476 A HA 0.848 5.166 4.320 -0.002 0.000 0.276 476 A C 0.742 178.323 177.584 -0.005 0.000 1.153 476 A CA 0.827 52.867 52.037 0.005 0.000 0.813 476 A CB 0.686 19.693 19.000 0.012 0.000 1.081 476 A HN 2.008 nan 8.150 nan 0.000 0.507 477 A N 2.836 125.654 122.820 -0.002 0.000 2.304 477 A HA 0.619 4.937 4.320 -0.002 0.000 0.301 477 A C 0.723 178.320 177.584 0.022 0.000 1.132 477 A CA -0.381 51.644 52.037 -0.019 0.000 0.819 477 A CB 0.147 19.125 19.000 -0.036 0.000 1.094 477 A HN 0.942 nan 8.150 nan 0.000 0.492 478 S N 1.942 117.648 115.700 0.010 0.000 2.568 478 S HA 0.062 4.531 4.470 -0.002 0.000 0.282 478 S C 0.409 175.078 174.600 0.114 0.000 1.338 478 S CA -0.451 57.770 58.200 0.036 0.000 1.045 478 S CB -0.012 63.193 63.200 0.008 0.000 0.873 478 S HN 0.732 nan 8.310 nan 0.000 0.516 479 N N 1.916 120.656 118.700 0.067 0.000 2.407 479 N HA 0.371 5.110 4.740 -0.002 0.000 0.250 479 N C -0.391 175.200 175.510 0.135 0.000 1.236 479 N CA 0.341 53.406 53.050 0.026 0.000 0.879 479 N CB -0.258 38.215 38.487 -0.023 0.000 1.088 479 N HN 0.606 nan 8.380 nan 0.000 0.450 480 F N -2.738 117.147 119.950 -0.107 0.000 2.711 480 F HA 0.576 5.101 4.527 -0.004 0.000 0.313 480 F C -0.647 175.103 175.800 -0.082 0.000 1.141 480 F CA -1.108 56.842 58.000 -0.084 0.000 0.941 480 F CB 1.028 39.974 39.000 -0.090 0.000 1.349 480 F HN 0.056 nan 8.300 nan 0.000 0.464 481 T N 2.738 117.369 114.554 0.129 0.000 2.794 481 T HA 0.471 4.819 4.350 -0.002 0.000 0.280 481 T C -0.781 174.020 174.700 0.168 0.000 0.987 481 T CA -0.461 61.649 62.100 0.016 0.000 0.993 481 T CB 1.248 70.140 68.868 0.040 0.000 0.939 481 T HN 0.619 nan 8.240 nan 0.000 0.449 482 L N 3.386 124.643 121.223 0.057 0.000 2.260 482 L HA 0.571 4.909 4.340 -0.002 0.000 0.289 482 L C 0.851 177.774 176.870 0.090 0.000 1.057 482 L CA -0.748 54.183 54.840 0.152 0.000 0.811 482 L CB 0.675 42.793 42.059 0.098 0.000 1.184 482 L HN 0.774 nan 8.230 nan 0.000 0.429 483 A N 7.100 129.982 122.820 0.103 0.000 2.492 483 A HA 0.298 4.617 4.320 -0.002 0.000 0.236 483 A C -2.284 175.339 177.584 0.065 0.000 1.078 483 A CA -0.895 51.186 52.037 0.073 0.000 0.773 483 A CB -0.595 18.448 19.000 0.071 0.000 1.023 483 A HN 0.525 nan 8.150 nan 0.000 0.504 484 P HA 0.163 nan 4.420 nan 0.000 0.261 484 P C 0.939 178.277 177.300 0.065 0.000 1.173 484 P CA 1.899 65.034 63.100 0.058 0.000 0.760 484 P CB 0.245 31.975 31.700 0.050 0.000 0.783 485 G N 2.260 111.105 108.800 0.076 0.000 2.180 485 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.263 485 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.263 485 G C 0.634 175.577 174.900 0.071 0.000 0.989 485 G CA -0.056 45.093 45.100 0.082 0.000 0.692 485 G HN 0.900 nan 8.290 nan 0.000 0.526 486 G N -0.428 108.415 108.800 0.072 0.000 2.378 486 G HA2 0.549 4.508 3.960 -0.002 0.000 0.255 486 G HA3 0.549 4.508 3.960 -0.002 0.000 0.255 486 G C -0.078 174.850 174.900 0.046 0.000 1.270 486 G CA 0.829 45.967 45.100 0.063 0.000 0.876 486 G HN 0.655 nan 8.290 nan 0.000 0.521 487 T N 0.603 115.156 114.554 -0.002 0.000 2.928 487 T HA 0.682 5.031 4.350 -0.002 0.000 0.296 487 T C -0.206 174.399 174.700 -0.160 0.000 1.000 487 T CA -0.113 61.952 62.100 -0.059 0.000 0.989 487 T CB 1.799 70.638 68.868 -0.048 0.000 1.005 487 T HN 1.019 nan 8.240 nan 0.000 0.442 488 A N 2.387 125.007 122.820 -0.333 0.000 2.498 488 A HA 0.926 5.245 4.320 -0.002 0.000 0.298 488 A C -1.272 175.741 177.584 -0.952 0.000 1.075 488 A CA -0.725 50.918 52.037 -0.657 0.000 0.714 488 A CB 1.661 20.157 19.000 -0.840 0.000 1.299 488 A HN 0.662 nan 8.150 nan 0.000 0.407 489 V N 1.769 121.099 119.914 -0.974 0.000 2.638 489 V HA 0.606 4.725 4.120 -0.002 0.000 0.306 489 V C -1.258 174.397 176.094 -0.732 0.000 1.052 489 V CA -0.471 61.418 62.300 -0.685 0.000 0.885 489 V CB 1.667 33.294 31.823 -0.327 0.000 0.999 489 V HN 0.844 nan 8.190 nan 0.000 0.424 490 W N 3.762 125.016 121.300 -0.077 0.000 2.915 490 W HA 0.730 5.391 4.660 0.001 0.000 0.337 490 W C -0.367 176.099 176.519 -0.089 0.000 1.102 490 W CA -0.598 56.704 57.345 -0.071 0.000 1.224 490 W CB 2.178 31.544 29.460 -0.157 0.000 1.416 490 W HN 0.722 nan 8.180 nan 0.000 0.503 491 Q N 1.141 121.047 119.800 0.176 0.000 2.565 491 Q HA 0.673 5.012 4.340 -0.002 0.000 0.294 491 Q C -2.272 173.868 176.000 0.234 0.000 1.005 491 Q CA -1.053 54.826 55.803 0.125 0.000 0.771 491 Q CB 3.470 32.260 28.738 0.085 0.000 1.486 491 Q HN 0.355 nan 8.270 nan 0.000 0.422 492 Y N 0.813 121.155 120.300 0.071 0.000 2.396 492 Y HA 0.516 5.065 4.550 -0.003 0.000 0.332 492 Y C -1.628 174.324 175.900 0.087 0.000 1.034 492 Y CA -0.167 58.006 58.100 0.123 0.000 1.057 492 Y CB 2.303 40.828 38.460 0.108 0.000 1.220 492 Y HN 0.889 nan 8.280 nan 0.000 0.440 493 T N 1.681 115.869 114.554 -0.611 0.000 2.885 493 T HA 0.928 5.277 4.350 -0.002 0.000 0.285 493 T C -0.706 173.585 174.700 -0.682 0.000 1.019 493 T CA -0.637 61.200 62.100 -0.437 0.000 1.010 493 T CB 2.027 70.772 68.868 -0.204 0.000 1.022 493 T HN 0.654 nan 8.240 nan 0.000 0.466 494 T N -0.136 114.214 114.554 -0.339 0.000 2.843 494 T HA 0.515 4.864 4.350 -0.002 0.000 0.302 494 T C -1.447 173.214 174.700 -0.065 0.000 1.232 494 T CA -1.045 60.946 62.100 -0.182 0.000 1.009 494 T CB 1.402 70.252 68.868 -0.029 0.000 1.254 494 T HN 0.560 nan 8.240 nan 0.000 0.504 495 D N 1.064 121.444 120.400 -0.034 0.000 2.372 495 D HA 0.531 5.170 4.640 -0.002 0.000 0.243 495 D C -0.010 176.286 176.300 -0.007 0.000 1.121 495 D CA -0.057 53.933 54.000 -0.017 0.000 0.898 495 D CB 0.973 41.766 40.800 -0.011 0.000 1.202 495 D HN 0.852 nan 8.370 nan 0.000 0.428 496 A N 0.704 123.513 122.820 -0.018 0.000 2.301 496 A HA 0.445 4.764 4.320 -0.002 0.000 0.312 496 A C 1.036 178.609 177.584 -0.018 0.000 1.182 496 A CA -0.503 51.516 52.037 -0.031 0.000 0.826 496 A CB 0.508 19.461 19.000 -0.079 0.000 1.134 496 A HN 0.561 nan 8.150 nan 0.000 0.501 497 T N -0.980 113.571 114.554 -0.005 0.000 3.051 497 T HA 0.147 4.495 4.350 -0.002 0.000 0.255 497 T C 0.874 175.590 174.700 0.027 0.000 1.085 497 T CA 0.946 63.055 62.100 0.015 0.000 1.109 497 T CB -0.457 68.422 68.868 0.019 0.000 0.921 497 T HN 0.958 nan 8.240 nan 0.000 0.488 498 T N 0.854 115.413 114.554 0.009 0.000 2.918 498 T HA 0.573 4.921 4.350 -0.002 0.000 0.286 498 T C -3.257 171.457 174.700 0.023 0.000 1.026 498 T CA -2.445 59.672 62.100 0.029 0.000 1.031 498 T CB 2.075 70.951 68.868 0.013 0.000 1.046 498 T HN -0.127 nan 8.240 nan 0.000 0.479 499 P HA 0.418 nan 4.420 nan 0.000 0.276 499 P C -0.944 176.407 177.300 0.085 0.000 1.235 499 P CA -0.322 62.884 63.100 0.176 0.000 0.772 499 P CB 0.417 32.344 31.700 0.378 0.000 0.871 500 I N 4.008 124.568 120.570 -0.016 0.000 2.478 500 I HA 0.358 4.527 4.170 -0.002 0.000 0.287 500 I C 0.343 176.535 176.117 0.124 0.000 1.042 500 I CA -0.879 60.370 61.300 -0.086 0.000 1.067 500 I CB 1.936 39.599 38.000 -0.562 0.000 1.233 500 I HN 0.134 nan 8.210 nan 0.000 0.431 501 I N 5.063 125.775 120.570 0.238 0.000 2.352 501 I HA 0.252 4.421 4.170 -0.002 0.000 0.290 501 I C 1.242 177.496 176.117 0.230 0.000 1.036 501 I CA 0.292 61.732 61.300 0.234 0.000 1.336 501 I CB 1.355 39.438 38.000 0.138 0.000 1.407 501 I HN 0.851 nan 8.210 nan 0.000 0.497 502 G N 5.006 113.755 108.800 -0.085 0.000 2.709 502 G HA2 0.045 4.004 3.960 -0.002 0.000 0.208 502 G HA3 0.045 4.004 3.960 -0.002 0.000 0.208 502 G C 0.385 175.100 174.900 -0.309 0.000 1.129 502 G CA 0.240 45.087 45.100 -0.421 0.000 0.793 502 G HN 0.531 nan 8.290 nan 0.000 0.524 503 N N -1.070 117.369 118.700 -0.434 0.000 2.636 503 N HA 0.390 5.129 4.740 -0.002 0.000 0.261 503 N C -1.933 173.274 175.510 -0.505 0.000 1.195 503 N CA -0.270 52.590 53.050 -0.317 0.000 0.902 503 N CB 2.156 40.609 38.487 -0.056 0.000 1.627 503 N HN -0.147 nan 8.380 nan 0.000 0.491 504 V N 0.519 120.116 119.914 -0.528 0.000 2.638 504 V HA 0.921 5.040 4.120 -0.002 0.000 0.306 504 V C 0.234 176.310 176.094 -0.030 0.000 1.052 504 V CA -0.611 61.493 62.300 -0.328 0.000 0.885 504 V CB 1.712 33.303 31.823 -0.386 0.000 0.999 504 V HN 0.775 nan 8.190 nan 0.000 0.424 505 G N 4.785 113.602 108.800 0.028 0.000 2.740 505 G HA2 0.737 4.696 3.960 -0.002 0.000 0.296 505 G HA3 0.737 4.696 3.960 -0.002 0.000 0.296 505 G C -3.249 171.722 174.900 0.118 0.000 1.439 505 G CA -1.276 43.892 45.100 0.112 0.000 1.066 505 G HN 0.490 nan 8.290 nan 0.000 0.527 506 P HA 0.248 nan 4.420 nan 0.000 0.276 506 P C 0.218 177.657 177.300 0.232 0.000 1.261 506 P CA -0.468 62.719 63.100 0.145 0.000 0.800 506 P CB 1.527 33.275 31.700 0.081 0.000 1.066 507 M N -0.185 119.461 119.600 0.076 0.000 2.383 507 M HA 0.292 4.770 4.480 -0.002 0.000 0.247 507 M C 0.494 176.452 176.300 -0.569 0.000 1.117 507 M CA 0.321 55.574 55.300 -0.079 0.000 0.995 507 M CB -0.542 32.076 32.600 0.031 0.000 1.480 507 M HN 0.451 nan 8.290 nan 0.000 0.485 508 M N 0.875 120.226 119.600 -0.416 0.000 2.265 508 M HA 0.586 5.064 4.480 -0.002 0.000 0.262 508 M C -2.205 173.976 176.300 -0.199 0.000 1.026 508 M CA -0.153 54.906 55.300 -0.401 0.000 0.987 508 M CB 1.965 34.414 32.600 -0.253 0.000 1.937 508 M HN 0.036 nan 8.290 nan 0.000 0.481 509 A N 3.854 126.596 122.820 -0.129 0.000 2.586 509 A HA 0.630 4.949 4.320 -0.002 0.000 0.291 509 A C -1.756 175.841 177.584 0.022 0.000 1.062 509 A CA -0.960 51.072 52.037 -0.009 0.000 0.666 509 A CB 1.638 20.683 19.000 0.076 0.000 1.281 509 A HN 0.886 nan 8.150 nan 0.000 0.421 510 K N 0.272 120.676 120.400 0.007 0.000 2.090 510 K HA 0.646 4.965 4.320 -0.002 0.000 0.250 510 K C -2.688 173.902 176.600 -0.016 0.000 1.004 510 K CA -1.541 54.746 56.287 -0.001 0.000 0.919 510 K CB 0.079 32.574 32.500 -0.010 0.000 1.045 510 K HN 0.261 nan 8.250 nan 0.000 0.471 511 P HA -0.058 nan 4.420 nan 0.000 0.264 511 P C 0.471 177.723 177.300 -0.081 0.000 1.183 511 P CA 1.453 64.494 63.100 -0.097 0.000 0.763 511 P CB 0.537 32.180 31.700 -0.096 0.000 0.807 512 G N 0.982 109.717 108.800 -0.107 0.000 2.258 512 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.233 512 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.233 512 G C 0.185 175.047 174.900 -0.062 0.000 1.006 512 G CA 0.079 45.131 45.100 -0.079 0.000 0.620 512 G HN 0.742 nan 8.290 nan 0.000 0.511 513 V N 0.755 120.642 119.914 -0.045 0.000 2.785 513 V HA 0.800 4.919 4.120 -0.002 0.000 0.300 513 V C 0.457 176.535 176.094 -0.026 0.000 1.062 513 V CA 0.491 62.775 62.300 -0.027 0.000 1.029 513 V CB 1.527 33.348 31.823 -0.003 0.000 1.024 513 V HN 0.419 nan 8.190 nan 0.000 0.477 514 T N 7.263 121.803 114.554 -0.024 0.000 2.749 514 T HA 0.513 4.862 4.350 -0.002 0.000 0.295 514 T C 0.099 174.801 174.700 0.004 0.000 0.936 514 T CA 0.161 62.248 62.100 -0.022 0.000 1.060 514 T CB 0.043 68.891 68.868 -0.033 0.000 0.904 514 T HN 0.840 nan 8.240 nan 0.000 0.500 515 I N 0.363 120.942 120.570 0.014 0.000 2.793 515 I HA 0.700 4.869 4.170 -0.002 0.000 0.313 515 I C -0.182 175.917 176.117 -0.029 0.000 0.998 515 I CA -0.745 60.574 61.300 0.031 0.000 1.140 515 I CB 1.717 39.757 38.000 0.067 0.000 1.327 515 I HN 0.278 nan 8.210 nan 0.000 0.491 516 T N 5.461 119.993 114.554 -0.036 0.000 2.772 516 T HA 0.575 4.924 4.350 -0.002 0.000 0.288 516 T C -0.214 174.408 174.700 -0.130 0.000 0.994 516 T CA -0.185 61.869 62.100 -0.076 0.000 0.951 516 T CB 0.683 69.526 68.868 -0.041 0.000 0.933 516 T HN 0.363 nan 8.240 nan 0.000 0.447 517 I N 3.661 124.113 120.570 -0.197 0.000 2.339 517 I HA 0.373 4.541 4.170 -0.002 0.000 0.290 517 I C -0.371 175.665 176.117 -0.134 0.000 0.994 517 I CA -0.737 60.407 61.300 -0.261 0.000 1.191 517 I CB 1.284 39.034 38.000 -0.417 0.000 1.343 517 I HN 0.446 nan 8.210 nan 0.000 0.458 518 D N 4.551 124.879 120.400 -0.120 0.000 2.342 518 D HA 0.795 5.434 4.640 -0.002 0.000 0.243 518 D C 0.217 176.383 176.300 -0.224 0.000 1.019 518 D CA -0.058 53.886 54.000 -0.094 0.000 0.864 518 D CB 2.464 43.161 40.800 -0.171 0.000 1.315 518 D HN 0.773 nan 8.370 nan 0.000 0.468 519 G N 0.518 109.110 108.800 -0.347 0.000 2.452 519 G HA2 0.309 4.267 3.960 -0.002 0.000 0.224 519 G HA3 0.309 4.267 3.960 -0.002 0.000 0.224 519 G C -1.356 173.214 174.900 -0.550 0.000 1.208 519 G CA -0.624 44.196 45.100 -0.467 0.000 0.946 519 G HN 0.308 nan 8.290 nan 0.000 0.481 520 R N -1.042 119.098 120.500 -0.600 0.000 2.739 520 R HA 0.629 4.967 4.340 -0.002 0.000 0.271 520 R C 0.543 176.519 176.300 -0.541 0.000 1.010 520 R CA -0.021 55.805 56.100 -0.458 0.000 0.897 520 R CB 1.169 31.455 30.300 -0.024 0.000 1.236 520 R HN 2.272 nan 8.270 nan 0.000 0.466 521 G N 0.588 109.206 108.800 -0.302 0.000 2.148 521 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.254 521 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.254 521 G C 0.642 175.577 174.900 0.060 0.000 0.981 521 G CA 0.538 45.575 45.100 -0.104 0.000 0.670 521 G HN 0.571 nan 8.290 nan 0.000 0.528 522 F N 1.011 120.983 119.950 0.037 0.000 2.407 522 F HA 0.284 4.809 4.527 -0.002 0.000 0.299 522 F C 2.047 178.091 175.800 0.408 0.000 1.097 522 F CA 0.764 58.822 58.000 0.097 0.000 1.422 522 F CB 0.093 38.935 39.000 -0.264 0.000 1.067 522 F HN 0.849 nan 8.300 nan 0.000 0.539 523 G N 0.163 109.225 108.800 0.437 0.000 2.746 523 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.685 523 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.685 523 G C 0.330 175.482 174.900 0.420 0.000 1.350 523 G CA -0.327 44.983 45.100 0.351 0.000 0.837 523 G HN 0.085 nan 8.290 nan 0.000 0.564 524 S N 0.034 115.868 115.700 0.222 0.000 2.528 524 S HA 0.376 4.844 4.470 -0.002 0.000 0.219 524 S C 1.304 175.947 174.600 0.072 0.000 0.985 524 S CA 0.977 59.290 58.200 0.188 0.000 0.914 524 S CB 0.399 63.659 63.200 0.099 0.000 0.776 524 S HN 1.472 nan 8.310 nan 0.000 0.526 525 G N 1.256 110.002 108.800 -0.090 0.000 2.389 525 G HA2 0.479 4.438 3.960 -0.002 0.000 0.328 525 G HA3 0.479 4.438 3.960 -0.002 0.000 0.328 525 G C -0.683 173.716 174.900 -0.835 0.000 1.133 525 G CA -0.730 44.194 45.100 -0.294 0.000 0.891 525 G HN 0.148 nan 8.290 nan 0.000 0.485 526 K N 0.366 120.256 120.400 -0.850 0.000 2.436 526 K HA 0.364 4.683 4.320 -0.002 0.000 0.275 526 K C 0.799 176.666 176.600 -1.221 0.000 0.999 526 K CA 0.449 55.946 56.287 -1.316 0.000 0.980 526 K CB 1.211 33.383 32.500 -0.547 0.000 0.919 526 K HN 0.554 nan 8.250 nan 0.000 0.484 527 G N 1.018 108.792 108.800 -1.710 0.000 3.392 527 G HA2 0.341 4.300 3.960 -0.002 0.000 0.185 527 G HA3 0.341 4.300 3.960 -0.002 0.000 0.185 527 G C -0.906 173.793 174.900 -0.334 0.000 1.206 527 G CA -0.203 44.456 45.100 -0.734 0.000 0.776 527 G HN 0.499 nan 8.290 nan 0.000 0.697 528 T N -0.138 114.391 114.554 -0.042 0.000 2.912 528 T HA 0.581 4.930 4.350 -0.002 0.000 0.299 528 T C -1.141 173.508 174.700 -0.085 0.000 1.052 528 T CA -0.268 61.759 62.100 -0.121 0.000 0.996 528 T CB 2.189 70.884 68.868 -0.288 0.000 1.070 528 T HN 0.360 nan 8.240 nan 0.000 0.465 529 V N 2.812 122.614 119.914 -0.188 0.000 2.495 529 V HA 0.505 4.624 4.120 -0.002 0.000 0.298 529 V C -1.319 174.584 176.094 -0.320 0.000 1.031 529 V CA -0.944 61.240 62.300 -0.194 0.000 0.871 529 V CB 1.087 32.852 31.823 -0.097 0.000 0.988 529 V HN 0.825 nan 8.190 nan 0.000 0.432 530 Y N 3.462 123.729 120.300 -0.055 0.000 2.360 530 Y HA 0.629 5.178 4.550 -0.002 0.000 0.337 530 Y C -0.414 175.426 175.900 -0.101 0.000 1.039 530 Y CA -0.702 57.410 58.100 0.020 0.000 1.109 530 Y CB 1.616 40.086 38.460 0.017 0.000 1.201 530 Y HN 0.517 nan 8.280 nan 0.000 0.458 531 F N 2.412 122.426 119.950 0.106 0.000 2.325 531 F HA 0.530 5.055 4.527 -0.002 0.000 0.369 531 F C 0.924 176.894 175.800 0.283 0.000 1.095 531 F CA -0.384 57.665 58.000 0.082 0.000 1.082 531 F CB 0.873 39.779 39.000 -0.157 0.000 1.289 531 F HN 0.798 nan 8.300 nan 0.000 0.462 532 G N 2.457 111.520 108.800 0.437 0.000 2.591 532 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.298 532 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.298 532 G C 1.055 176.121 174.900 0.276 0.000 1.195 532 G CA 0.489 45.799 45.100 0.349 0.000 0.989 532 G HN 0.797 nan 8.290 nan 0.000 0.551 533 T N -1.957 112.747 114.554 0.250 0.000 3.086 533 T HA 0.416 4.764 4.350 -0.002 0.000 0.250 533 T C 0.938 175.823 174.700 0.309 0.000 1.074 533 T CA 1.370 63.604 62.100 0.224 0.000 0.988 533 T CB 0.090 69.037 68.868 0.133 0.000 0.988 533 T HN 0.745 nan 8.240 nan 0.000 0.530 534 T N 3.429 118.165 114.554 0.305 0.000 2.727 534 T HA 0.605 4.954 4.350 -0.002 0.000 0.295 534 T C 0.299 175.121 174.700 0.202 0.000 0.915 534 T CA -0.510 61.719 62.100 0.216 0.000 1.066 534 T CB 0.579 69.538 68.868 0.153 0.000 0.891 534 T HN 0.503 nan 8.240 nan 0.000 0.516 535 A N 4.089 126.970 122.820 0.102 0.000 2.362 535 A HA 0.563 4.882 4.320 -0.002 0.000 0.276 535 A C 0.048 177.558 177.584 -0.124 0.000 1.153 535 A CA -0.508 51.420 52.037 -0.183 0.000 0.813 535 A CB 0.246 19.166 19.000 -0.133 0.000 1.081 535 A HN 0.678 nan 8.150 nan 0.000 0.507 536 V N 2.752 122.578 119.914 -0.146 0.000 2.459 536 V HA 0.759 4.878 4.120 -0.002 0.000 0.295 536 V C 0.423 176.463 176.094 -0.090 0.000 1.029 536 V CA -0.123 62.133 62.300 -0.072 0.000 0.874 536 V CB 1.476 33.303 31.823 0.007 0.000 0.985 536 V HN 1.082 nan 8.190 nan 0.000 0.438 537 T N 2.375 116.886 114.554 -0.073 0.000 2.731 537 T HA 0.698 5.046 4.350 -0.002 0.000 0.300 537 T C 0.404 175.068 174.700 -0.059 0.000 1.283 537 T CA 0.980 63.035 62.100 -0.075 0.000 1.005 537 T CB 1.336 70.141 68.868 -0.105 0.000 1.420 537 T HN 1.642 nan 8.240 nan 0.000 0.503 538 G N 1.481 110.239 108.800 -0.069 0.000 2.591 538 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.298 538 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.298 538 G C 1.342 176.220 174.900 -0.038 0.000 1.195 538 G CA 1.033 46.097 45.100 -0.059 0.000 0.989 538 G HN 1.718 nan 8.290 nan 0.000 0.551 539 A N -0.578 122.221 122.820 -0.036 0.000 2.121 539 A HA 0.135 4.453 4.320 -0.002 0.000 0.218 539 A C 1.870 179.438 177.584 -0.026 0.000 1.154 539 A CA 2.267 54.287 52.037 -0.028 0.000 0.679 539 A CB -0.359 18.623 19.000 -0.030 0.000 0.795 539 A HN 0.596 nan 8.150 nan 0.000 0.458 540 D N -0.351 120.030 120.400 -0.031 0.000 2.347 540 D HA 0.050 4.689 4.640 -0.002 0.000 0.215 540 D C 0.278 176.569 176.300 -0.016 0.000 0.976 540 D CA 0.550 54.528 54.000 -0.036 0.000 0.884 540 D CB 0.034 40.800 40.800 -0.056 0.000 0.915 540 D HN 0.445 nan 8.370 nan 0.000 0.526 541 I N 1.406 121.983 120.570 0.011 0.000 2.291 541 I HA -0.008 4.160 4.170 -0.002 0.000 0.292 541 I C 1.507 177.648 176.117 0.039 0.000 1.064 541 I CA -0.454 60.879 61.300 0.054 0.000 1.269 541 I CB 1.868 39.953 38.000 0.142 0.000 1.418 541 I HN -0.295 nan 8.210 nan 0.000 0.485 542 V N 5.873 125.798 119.914 0.018 0.000 2.343 542 V HA -0.109 4.009 4.120 -0.002 0.000 0.247 542 V C 1.016 177.126 176.094 0.027 0.000 1.051 542 V CA 1.665 63.969 62.300 0.007 0.000 1.036 542 V CB -0.509 31.307 31.823 -0.012 0.000 0.654 542 V HN 0.851 nan 8.190 nan 0.000 0.451 543 A N -1.875 120.973 122.820 0.047 0.000 2.574 543 A HA 0.637 4.956 4.320 -0.002 0.000 0.297 543 A C -2.033 175.636 177.584 0.141 0.000 1.062 543 A CA -0.405 51.675 52.037 0.072 0.000 0.686 543 A CB 1.732 20.747 19.000 0.025 0.000 1.285 543 A HN 0.238 nan 8.150 nan 0.000 0.403 544 W N 2.519 123.805 121.300 -0.023 0.000 3.259 544 W HA 0.572 5.231 4.660 -0.002 0.000 0.331 544 W C -1.121 175.412 176.519 0.023 0.000 1.144 544 W CA -0.229 57.108 57.345 -0.013 0.000 1.227 544 W CB 1.779 31.220 29.460 -0.031 0.000 1.371 544 W HN 1.096 nan 8.180 nan 0.000 0.491 545 E N 1.294 121.594 120.200 0.167 0.000 2.425 545 E HA 0.198 4.547 4.350 -0.002 0.000 0.272 545 E C -0.683 176.016 176.600 0.165 0.000 1.061 545 E CA -0.559 55.984 56.400 0.237 0.000 0.877 545 E CB 1.519 31.294 29.700 0.123 0.000 1.590 545 E HN 0.175 nan 8.360 nan 0.000 0.462 546 D N -0.345 120.142 120.400 0.146 0.000 2.178 546 D HA -0.116 4.523 4.640 -0.002 0.000 0.202 546 D C 1.589 177.827 176.300 -0.104 0.000 0.974 546 D CA 2.321 56.371 54.000 0.083 0.000 0.841 546 D CB 0.248 41.071 40.800 0.038 0.000 0.953 546 D HN 0.534 nan 8.370 nan 0.000 0.478 547 T N -3.411 111.101 114.554 -0.070 0.000 3.023 547 T HA 0.135 4.484 4.350 -0.002 0.000 0.253 547 T C 0.474 175.166 174.700 -0.013 0.000 1.038 547 T CA -0.496 61.507 62.100 -0.162 0.000 0.962 547 T CB 0.392 69.209 68.868 -0.086 0.000 1.018 547 T HN 0.091 nan 8.240 nan 0.000 0.521 548 Q N 0.651 120.521 119.800 0.117 0.000 2.313 548 Q HA 0.564 4.903 4.340 -0.002 0.000 0.260 548 Q C -1.978 173.958 176.000 -0.106 0.000 0.972 548 Q CA -0.992 54.844 55.803 0.054 0.000 0.886 548 Q CB 1.953 30.682 28.738 -0.015 0.000 1.373 548 Q HN 0.568 nan 8.270 nan 0.000 0.416 549 I N 0.060 120.455 120.570 -0.291 0.000 2.569 549 I HA 0.537 4.706 4.170 -0.002 0.000 0.296 549 I C -1.342 174.630 176.117 -0.241 0.000 1.028 549 I CA -0.296 60.756 61.300 -0.413 0.000 1.082 549 I CB 2.236 39.668 38.000 -0.946 0.000 1.264 549 I HN 0.557 nan 8.210 nan 0.000 0.429 550 Q N 4.758 124.479 119.800 -0.131 0.000 2.333 550 Q HA 0.748 5.087 4.340 -0.002 0.000 0.267 550 Q C -1.429 174.539 176.000 -0.053 0.000 1.012 550 Q CA -0.915 54.837 55.803 -0.084 0.000 0.824 550 Q CB 2.979 31.687 28.738 -0.050 0.000 1.290 550 Q HN 0.710 nan 8.270 nan 0.000 0.449 551 V N 2.257 122.144 119.914 -0.045 0.000 3.012 551 V HA 0.398 4.516 4.120 -0.002 0.000 0.307 551 V C -1.540 174.539 176.094 -0.026 0.000 1.166 551 V CA -0.779 61.513 62.300 -0.014 0.000 0.974 551 V CB 2.433 34.264 31.823 0.014 0.000 1.040 551 V HN 0.664 nan 8.190 nan 0.000 0.428 552 K N 5.269 125.632 120.400 -0.061 0.000 2.249 552 K HA 0.515 4.834 4.320 -0.002 0.000 0.280 552 K C -0.370 176.078 176.600 -0.253 0.000 1.033 552 K CA -0.280 55.938 56.287 -0.115 0.000 0.946 552 K CB 1.174 33.610 32.500 -0.106 0.000 1.005 552 K HN 0.584 nan 8.250 nan 0.000 0.469 553 I N 6.285 126.662 120.570 -0.321 0.000 2.668 553 I HA -0.010 4.159 4.170 -0.002 0.000 0.285 553 I C -1.519 174.270 176.117 -0.547 0.000 1.168 553 I CA -1.484 59.426 61.300 -0.650 0.000 1.424 553 I CB 0.105 37.899 38.000 -0.343 0.000 1.377 553 I HN 0.398 nan 8.210 nan 0.000 0.560 554 P HA 0.049 nan 4.420 nan 0.000 0.272 554 P C -0.637 176.482 177.300 -0.301 0.000 1.240 554 P CA -0.534 62.328 63.100 -0.397 0.000 0.791 554 P CB 0.782 32.263 31.700 -0.367 0.000 0.978 555 A N 2.117 124.829 122.820 -0.179 0.000 3.026 555 A HA 0.373 4.691 4.320 -0.002 0.000 0.272 555 A C 0.643 178.175 177.584 -0.086 0.000 1.782 555 A CA -0.358 51.611 52.037 -0.115 0.000 1.451 555 A CB -1.521 17.435 19.000 -0.074 0.000 1.081 555 A HN 0.389 nan 8.150 nan 0.000 0.611 556 V N -0.943 118.898 119.914 -0.122 0.000 2.732 556 V HA 0.630 4.748 4.120 -0.002 0.000 0.310 556 V C -2.563 173.550 176.094 0.032 0.000 1.053 556 V CA -2.796 59.472 62.300 -0.054 0.000 0.957 556 V CB 0.708 32.410 31.823 -0.201 0.000 1.018 556 V HN 0.442 nan 8.190 nan 0.000 0.452 557 P HA 0.145 nan 4.420 nan 0.000 0.264 557 P C 0.464 177.906 177.300 0.237 0.000 1.173 557 P CA 0.838 64.040 63.100 0.170 0.000 0.761 557 P CB 0.133 31.943 31.700 0.184 0.000 0.794 558 G N 1.520 110.416 108.800 0.160 0.000 2.380 558 G HA2 0.463 4.422 3.960 -0.002 0.000 0.242 558 G HA3 0.463 4.422 3.960 -0.002 0.000 0.242 558 G C 0.228 175.262 174.900 0.224 0.000 1.298 558 G CA 0.488 45.690 45.100 0.171 0.000 0.878 558 G HN 0.795 nan 8.290 nan 0.000 0.542 559 G N 0.670 109.646 108.800 0.293 0.000 2.327 559 G HA2 0.484 4.442 3.960 -0.002 0.000 0.291 559 G HA3 0.484 4.442 3.960 -0.002 0.000 0.291 559 G C -0.945 174.104 174.900 0.248 0.000 1.290 559 G CA -0.346 44.864 45.100 0.183 0.000 0.857 559 G HN 1.439 nan 8.290 nan 0.000 0.520 560 I N -2.102 118.505 120.570 0.061 0.000 2.460 560 I HA 0.878 5.047 4.170 -0.002 0.000 0.298 560 I C -1.243 174.871 176.117 -0.005 0.000 0.989 560 I CA -1.150 60.244 61.300 0.157 0.000 1.173 560 I CB 1.655 39.707 38.000 0.088 0.000 1.338 560 I HN 0.470 nan 8.210 nan 0.000 0.456 561 Y N 2.630 123.076 120.300 0.244 0.000 2.536 561 Y HA 0.507 5.056 4.550 -0.002 0.000 0.347 561 Y C -0.438 175.585 175.900 0.205 0.000 1.000 561 Y CA -0.795 57.451 58.100 0.244 0.000 1.051 561 Y CB 1.538 40.209 38.460 0.352 0.000 1.259 561 Y HN 0.539 nan 8.280 nan 0.000 0.468 562 D N 2.221 122.780 120.400 0.265 0.000 2.210 562 D HA 0.424 5.062 4.640 -0.002 0.000 0.249 562 D C -0.508 175.843 176.300 0.085 0.000 1.062 562 D CA 0.016 54.110 54.000 0.157 0.000 0.891 562 D CB 1.786 42.642 40.800 0.094 0.000 1.186 562 D HN 0.363 nan 8.370 nan 0.000 0.432 563 I N 1.720 122.289 120.570 -0.002 0.000 2.493 563 I HA 0.383 4.552 4.170 -0.002 0.000 0.298 563 I C 0.407 176.486 176.117 -0.064 0.000 0.998 563 I CA -0.626 60.547 61.300 -0.212 0.000 1.137 563 I CB 1.598 39.372 38.000 -0.378 0.000 1.310 563 I HN -0.020 nan 8.210 nan 0.000 0.445 564 R N 3.823 124.293 120.500 -0.051 0.000 2.698 564 R HA 0.686 5.024 4.340 -0.002 0.000 0.275 564 R C -1.720 174.616 176.300 0.059 0.000 1.001 564 R CA -0.771 55.356 56.100 0.045 0.000 0.896 564 R CB 2.964 33.325 30.300 0.102 0.000 1.218 564 R HN 0.313 nan 8.270 nan 0.000 0.462 565 V N 1.446 121.380 119.914 0.034 0.000 2.628 565 V HA 0.689 4.808 4.120 -0.002 0.000 0.306 565 V C -0.544 175.652 176.094 0.169 0.000 1.045 565 V CA -0.626 61.677 62.300 0.005 0.000 0.905 565 V CB 1.813 33.465 31.823 -0.286 0.000 0.997 565 V HN 0.886 nan 8.190 nan 0.000 0.436 566 A N 4.024 126.994 122.820 0.250 0.000 2.319 566 A HA 0.736 5.054 4.320 -0.002 0.000 0.310 566 A C -0.119 177.632 177.584 0.277 0.000 1.152 566 A CA -0.774 51.417 52.037 0.257 0.000 0.783 566 A CB 0.747 19.926 19.000 0.299 0.000 1.184 566 A HN 0.932 nan 8.150 nan 0.000 0.474 567 N N 1.975 120.834 118.700 0.265 0.000 2.294 567 N HA 0.336 5.075 4.740 -0.002 0.000 0.248 567 N C 1.159 176.696 175.510 0.044 0.000 1.300 567 N CA 0.156 53.370 53.050 0.273 0.000 0.925 567 N CB 0.289 38.949 38.487 0.289 0.000 1.188 567 N HN 0.567 nan 8.380 nan 0.000 0.512 568 A N -0.880 121.894 122.820 -0.077 0.000 2.024 568 A HA -0.003 4.315 4.320 -0.002 0.000 0.220 568 A C 1.910 179.463 177.584 -0.051 0.000 1.164 568 A CA 1.992 53.947 52.037 -0.137 0.000 0.643 568 A CB -1.299 17.600 19.000 -0.168 0.000 0.806 568 A HN 0.893 nan 8.150 nan 0.000 0.451 569 A N -2.221 120.599 122.820 -0.000 0.000 2.275 569 A HA 0.443 4.762 4.320 -0.002 0.000 0.212 569 A C 1.724 179.327 177.584 0.031 0.000 1.201 569 A CA 1.064 53.108 52.037 0.013 0.000 0.843 569 A CB -0.745 18.269 19.000 0.024 0.000 0.873 569 A HN 1.835 nan 8.150 nan 0.000 0.492 570 G N -1.727 107.102 108.800 0.048 0.000 2.176 570 G HA2 0.052 4.011 3.960 -0.002 0.000 0.253 570 G HA3 0.052 4.011 3.960 -0.002 0.000 0.253 570 G C 0.441 175.388 174.900 0.077 0.000 0.979 570 G CA 0.198 45.339 45.100 0.067 0.000 0.641 570 G HN 1.627 nan 8.290 nan 0.000 0.530 571 A N 0.247 123.114 122.820 0.080 0.000 2.404 571 A HA 0.824 5.142 4.320 -0.002 0.000 0.273 571 A C 0.805 178.453 177.584 0.106 0.000 1.144 571 A CA 1.086 53.169 52.037 0.077 0.000 0.806 571 A CB 0.449 19.492 19.000 0.072 0.000 1.080 571 A HN 2.028 nan 8.150 nan 0.000 0.509 572 A N 2.817 125.690 122.820 0.088 0.000 2.293 572 A HA 0.708 5.027 4.320 -0.002 0.000 0.302 572 A C 0.855 178.490 177.584 0.085 0.000 1.119 572 A CA 0.118 52.215 52.037 0.100 0.000 0.823 572 A CB 0.338 19.373 19.000 0.059 0.000 1.097 572 A HN 1.627 nan 8.150 nan 0.000 0.491 573 S N 1.407 117.166 115.700 0.097 0.000 2.694 573 S HA 0.360 4.829 4.470 -0.002 0.000 0.278 573 S C 0.318 174.955 174.600 0.063 0.000 1.152 573 S CA -0.583 57.671 58.200 0.090 0.000 1.010 573 S CB 0.107 63.384 63.200 0.129 0.000 1.104 573 S HN 0.922 nan 8.310 nan 0.000 0.547 574 N N 0.010 118.748 118.700 0.063 0.000 2.340 574 N HA 0.076 4.814 4.740 -0.002 0.000 0.236 574 N C -0.439 175.121 175.510 0.083 0.000 1.296 574 N CA -0.207 52.882 53.050 0.064 0.000 0.896 574 N CB -0.177 38.355 38.487 0.075 0.000 1.127 574 N HN 0.693 nan 8.380 nan 0.000 0.442 575 I N 0.476 121.087 120.570 0.069 0.000 2.395 575 I HA 0.061 4.229 4.170 -0.002 0.000 0.289 575 I C -0.594 175.588 176.117 0.109 0.000 1.023 575 I CA -0.589 60.755 61.300 0.073 0.000 1.350 575 I CB 0.389 38.411 38.000 0.037 0.000 1.409 575 I HN 0.475 nan 8.210 nan 0.000 0.507 576 Y N 6.943 127.250 120.300 0.013 0.000 2.402 576 Y HA 0.190 4.738 4.550 -0.003 0.000 0.332 576 Y C 0.104 176.036 175.900 0.054 0.000 0.960 576 Y CA -0.815 57.304 58.100 0.032 0.000 1.228 576 Y CB 0.427 38.893 38.460 0.010 0.000 1.120 576 Y HN 0.602 nan 8.280 nan 0.000 0.491 577 D N 2.646 123.028 120.400 -0.030 0.000 2.529 577 D HA 0.115 4.754 4.640 -0.002 0.000 0.273 577 D C -0.007 176.355 176.300 0.103 0.000 1.197 577 D CA -0.510 53.524 54.000 0.057 0.000 1.070 577 D CB 0.772 41.572 40.800 -0.000 0.000 1.134 577 D HN 0.737 nan 8.370 nan 0.000 0.590 578 N N -1.743 117.031 118.700 0.122 0.000 2.776 578 N HA -0.230 4.509 4.740 -0.002 0.000 0.250 578 N C -1.095 174.523 175.510 0.180 0.000 1.112 578 N CA -0.206 52.914 53.050 0.117 0.000 0.733 578 N CB -1.225 37.296 38.487 0.057 0.000 1.097 578 N HN 0.390 nan 8.380 nan 0.000 0.558 579 F N 2.248 122.301 119.950 0.173 0.000 2.438 579 F HA 0.297 4.822 4.527 -0.002 0.000 0.356 579 F C 0.513 176.448 175.800 0.224 0.000 1.099 579 F CA -0.134 57.988 58.000 0.204 0.000 1.185 579 F CB 0.821 39.957 39.000 0.227 0.000 1.115 579 F HN 0.048 nan 8.300 nan 0.000 0.526 580 E N 5.581 125.433 120.200 -0.581 0.000 2.134 580 E HA 0.387 4.735 4.350 -0.002 0.000 0.278 580 E C -1.493 174.970 176.600 -0.229 0.000 0.959 580 E CA -0.732 55.535 56.400 -0.222 0.000 0.783 580 E CB 1.300 30.899 29.700 -0.169 0.000 1.095 580 E HN 0.510 nan 8.360 nan 0.000 0.399 581 V N 6.474 126.480 119.914 0.154 0.000 2.406 581 V HA 0.219 4.337 4.120 -0.002 0.000 0.272 581 V C 0.374 176.519 176.094 0.086 0.000 1.043 581 V CA -0.462 61.931 62.300 0.155 0.000 0.915 581 V CB 0.917 32.826 31.823 0.144 0.000 0.988 581 V HN 0.680 nan 8.190 nan 0.000 0.466 582 L N 3.879 125.119 121.223 0.027 0.000 2.439 582 L HA 0.281 4.619 4.340 -0.002 0.000 0.261 582 L C 1.707 178.593 176.870 0.027 0.000 1.153 582 L CA -0.232 54.617 54.840 0.016 0.000 0.808 582 L CB 0.963 43.014 42.059 -0.015 0.000 1.126 582 L HN 0.649 nan 8.230 nan 0.000 0.460 583 T N 0.323 114.894 114.554 0.028 0.000 2.929 583 T HA 0.090 4.439 4.350 -0.002 0.000 0.271 583 T C 0.636 175.344 174.700 0.014 0.000 1.085 583 T CA 1.004 63.120 62.100 0.027 0.000 1.125 583 T CB -0.014 68.871 68.868 0.028 0.000 0.874 583 T HN 0.904 nan 8.240 nan 0.000 0.494 584 G N -0.023 108.781 108.800 0.007 0.000 2.356 584 G HA2 0.279 4.238 3.960 -0.002 0.000 0.281 584 G HA3 0.279 4.238 3.960 -0.002 0.000 0.281 584 G C -2.127 172.771 174.900 -0.004 0.000 1.246 584 G CA -0.881 44.219 45.100 0.001 0.000 0.889 584 G HN 0.018 nan 8.290 nan 0.000 0.486 585 D N 0.837 121.235 120.400 -0.003 0.000 2.400 585 D HA 0.329 4.968 4.640 -0.002 0.000 0.238 585 D C -0.023 176.274 176.300 -0.004 0.000 1.157 585 D CA 0.532 54.527 54.000 -0.008 0.000 0.889 585 D CB 0.875 41.672 40.800 -0.004 0.000 1.199 585 D HN 0.195 nan 8.370 nan 0.000 0.436 586 Q N 0.347 120.138 119.800 -0.014 0.000 2.306 586 Q HA 0.550 4.889 4.340 -0.002 0.000 0.265 586 Q C -0.344 175.664 176.000 0.014 0.000 1.022 586 Q CA -0.957 54.843 55.803 -0.005 0.000 0.853 586 Q CB 2.289 31.005 28.738 -0.037 0.000 1.327 586 Q HN 0.321 nan 8.270 nan 0.000 0.449 587 V N -1.832 118.111 119.914 0.049 0.000 2.876 587 V HA 0.691 4.809 4.120 -0.002 0.000 0.312 587 V C -0.277 175.889 176.094 0.121 0.000 1.085 587 V CA -0.869 61.482 62.300 0.085 0.000 0.945 587 V CB 1.935 33.817 31.823 0.098 0.000 1.017 587 V HN 0.666 nan 8.190 nan 0.000 0.428 588 T N 2.885 117.539 114.554 0.166 0.000 2.771 588 T HA 0.632 4.981 4.350 -0.002 0.000 0.291 588 T C -0.211 174.615 174.700 0.211 0.000 0.954 588 T CA -0.235 61.995 62.100 0.215 0.000 1.045 588 T CB 1.209 70.265 68.868 0.313 0.000 0.917 588 T HN 0.686 nan 8.240 nan 0.000 0.484 589 V N 3.759 123.797 119.914 0.207 0.000 2.513 589 V HA 0.521 4.639 4.120 -0.002 0.000 0.299 589 V C 0.208 176.356 176.094 0.091 0.000 1.035 589 V CA -1.117 61.226 62.300 0.072 0.000 0.889 589 V CB 1.834 33.608 31.823 -0.082 0.000 0.988 589 V HN 0.745 nan 8.190 nan 0.000 0.440 590 R N 3.527 124.039 120.500 0.020 0.000 2.221 590 R HA 0.482 4.820 4.340 -0.002 0.000 0.327 590 R C -1.446 174.844 176.300 -0.016 0.000 1.033 590 R CA -0.039 56.149 56.100 0.147 0.000 0.887 590 R CB 0.378 30.791 30.300 0.188 0.000 1.057 590 R HN 0.496 nan 8.270 nan 0.000 0.455 591 F N 4.091 124.138 119.950 0.161 0.000 2.420 591 F HA 0.451 4.976 4.527 -0.002 0.000 0.342 591 F C -0.322 175.612 175.800 0.223 0.000 1.113 591 F CA -0.756 57.347 58.000 0.171 0.000 1.059 591 F CB 1.935 41.076 39.000 0.235 0.000 1.128 591 F HN 0.125 nan 8.300 nan 0.000 0.475 592 V N 5.137 125.187 119.914 0.227 0.000 2.531 592 V HA 0.489 4.607 4.120 -0.002 0.000 0.301 592 V C -0.817 175.229 176.094 -0.079 0.000 1.034 592 V CA -0.811 61.491 62.300 0.003 0.000 0.865 592 V CB 2.123 33.753 31.823 -0.320 0.000 0.995 592 V HN 0.633 nan 8.190 nan 0.000 0.424 593 I N 4.647 125.122 120.570 -0.158 0.000 2.466 593 I HA 0.560 4.729 4.170 -0.002 0.000 0.289 593 I C -0.449 175.621 176.117 -0.078 0.000 1.026 593 I CA -0.057 61.072 61.300 -0.285 0.000 1.078 593 I CB 1.510 39.063 38.000 -0.746 0.000 1.249 593 I HN 0.609 nan 8.210 nan 0.000 0.429 594 N N 5.407 124.075 118.700 -0.053 0.000 2.477 594 N HA 0.355 5.093 4.740 -0.002 0.000 0.284 594 N C -0.425 175.104 175.510 0.032 0.000 1.182 594 N CA -0.526 52.517 53.050 -0.012 0.000 0.949 594 N CB 1.160 39.632 38.487 -0.025 0.000 1.204 594 N HN 0.718 nan 8.380 nan 0.000 0.526 595 N N -0.908 117.790 118.700 -0.003 0.000 2.721 595 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 595 N C -0.909 174.577 175.510 -0.040 0.000 1.072 595 N CA 0.167 53.205 53.050 -0.020 0.000 0.710 595 N CB -0.656 37.851 38.487 0.033 0.000 0.993 595 N HN 0.559 nan 8.380 nan 0.000 0.547 596 A N 1.076 123.852 122.820 -0.073 0.000 3.000 596 A HA 0.356 4.675 4.320 -0.002 0.000 0.315 596 A C 0.657 178.145 177.584 -0.160 0.000 1.434 596 A CA -0.347 51.526 52.037 -0.272 0.000 1.108 596 A CB -0.045 18.787 19.000 -0.279 0.000 1.171 596 A HN 0.281 nan 8.150 nan 0.000 0.524 597 T N 0.630 115.059 114.554 -0.208 0.000 2.851 597 T HA 0.518 4.867 4.350 -0.002 0.000 0.298 597 T C 0.443 175.184 174.700 0.069 0.000 0.977 597 T CA 0.145 62.231 62.100 -0.022 0.000 1.126 597 T CB 0.835 69.685 68.868 -0.029 0.000 0.916 597 T HN 0.736 nan 8.240 nan 0.000 0.529 598 T N -0.222 114.535 114.554 0.339 0.000 2.926 598 T HA 0.825 5.173 4.350 -0.002 0.000 0.289 598 T C 0.264 175.042 174.700 0.130 0.000 1.054 598 T CA -0.774 61.419 62.100 0.155 0.000 1.015 598 T CB 1.521 70.498 68.868 0.181 0.000 1.167 598 T HN 0.926 nan 8.240 nan 0.000 0.526 599 A N 1.106 123.960 122.820 0.056 0.000 2.621 599 A HA 0.691 5.009 4.320 -0.002 0.000 0.267 599 A C 0.783 178.383 177.584 0.026 0.000 1.506 599 A CA -0.936 51.123 52.037 0.036 0.000 0.873 599 A CB -0.489 18.522 19.000 0.018 0.000 1.577 599 A HN 1.383 nan 8.150 nan 0.000 0.536 600 L N -1.783 119.448 121.223 0.015 0.000 2.694 600 L HA 0.445 4.784 4.340 -0.002 0.000 0.287 600 L C 0.827 177.707 176.870 0.017 0.000 1.249 600 L CA 0.451 55.296 54.840 0.008 0.000 1.177 600 L CB -1.522 40.541 42.059 0.007 0.000 1.435 600 L HN 1.452 nan 8.230 nan 0.000 0.440 601 G N 1.353 110.169 108.800 0.025 0.000 2.147 601 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.244 601 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.244 601 G C 0.100 175.034 174.900 0.056 0.000 1.005 601 G CA 0.460 45.586 45.100 0.044 0.000 0.713 601 G HN 0.874 nan 8.290 nan 0.000 0.515 602 Q N 0.061 119.891 119.800 0.050 0.000 2.243 602 Q HA 0.539 4.878 4.340 -0.002 0.000 0.252 602 Q C -0.174 175.849 176.000 0.039 0.000 0.909 602 Q CA -0.629 55.193 55.803 0.032 0.000 0.922 602 Q CB 0.526 29.264 28.738 0.001 0.000 1.215 602 Q HN 0.401 nan 8.270 nan 0.000 0.427 603 N N 1.638 120.344 118.700 0.010 0.000 2.509 603 N HA 0.428 5.166 4.740 -0.002 0.000 0.280 603 N C -1.486 173.756 175.510 -0.445 0.000 1.306 603 N CA -0.497 52.431 53.050 -0.204 0.000 0.782 603 N CB 2.153 40.584 38.487 -0.093 0.000 1.493 603 N HN 0.320 nan 8.380 nan 0.000 0.498 604 V N 1.709 120.957 119.914 -1.110 0.000 2.472 604 V HA 0.556 4.674 4.120 -0.002 0.000 0.290 604 V C -0.798 174.926 176.094 -0.618 0.000 1.037 604 V CA -0.220 61.603 62.300 -0.794 0.000 0.908 604 V CB 0.537 31.577 31.823 -1.305 0.000 0.985 604 V HN 0.472 nan 8.190 nan 0.000 0.454 605 F N 3.661 123.493 119.950 -0.198 0.000 2.640 605 F HA 0.761 5.286 4.527 -0.002 0.000 0.324 605 F C -0.438 175.331 175.800 -0.051 0.000 1.077 605 F CA -0.903 57.000 58.000 -0.162 0.000 0.965 605 F CB 1.957 40.833 39.000 -0.207 0.000 1.351 605 F HN 0.326 nan 8.300 nan 0.000 0.487 606 L N 0.855 122.100 121.223 0.038 0.000 2.386 606 L HA 0.859 5.198 4.340 -0.002 0.000 0.271 606 L C -0.629 176.144 176.870 -0.161 0.000 0.993 606 L CA 0.170 54.900 54.840 -0.182 0.000 0.819 606 L CB 2.023 43.849 42.059 -0.387 0.000 1.294 606 L HN 0.653 nan 8.230 nan 0.000 0.414 607 T N 2.307 116.773 114.554 -0.148 0.000 2.816 607 T HA 0.930 5.279 4.350 -0.002 0.000 0.299 607 T C -0.758 173.783 174.700 -0.264 0.000 1.230 607 T CA 0.003 62.033 62.100 -0.117 0.000 1.007 607 T CB 1.515 70.432 68.868 0.081 0.000 1.289 607 T HN 1.152 nan 8.240 nan 0.000 0.508 608 G N 1.141 109.581 108.800 -0.601 0.000 2.489 608 G HA2 0.315 4.274 3.960 -0.002 0.000 0.305 608 G HA3 0.315 4.274 3.960 -0.002 0.000 0.305 608 G C -0.424 173.663 174.900 -1.355 0.000 1.311 608 G CA -0.065 44.328 45.100 -1.179 0.000 0.813 608 G HN 0.753 nan 8.290 nan 0.000 0.480 609 N N -0.661 117.413 118.700 -1.043 0.000 2.370 609 N HA 0.082 4.821 4.740 -0.002 0.000 0.198 609 N C 0.486 175.854 175.510 -0.236 0.000 1.156 609 N CA 0.634 53.311 53.050 -0.622 0.000 0.839 609 N CB 0.213 38.643 38.487 -0.095 0.000 0.989 609 N HN 0.836 nan 8.380 nan 0.000 0.468 610 V N -2.955 116.837 119.914 -0.204 0.000 2.919 610 V HA 0.468 4.587 4.120 -0.002 0.000 0.316 610 V C 1.451 177.501 176.094 -0.074 0.000 1.077 610 V CA -0.456 61.796 62.300 -0.080 0.000 0.977 610 V CB 1.154 32.956 31.823 -0.033 0.000 1.039 610 V HN 0.087 nan 8.190 nan 0.000 0.441 611 S N 0.133 115.823 115.700 -0.017 0.000 2.419 611 S HA -0.197 4.271 4.470 -0.002 0.000 0.235 611 S C 1.314 175.912 174.600 -0.004 0.000 1.019 611 S CA 1.615 59.816 58.200 0.001 0.000 0.982 611 S CB -0.619 62.606 63.200 0.042 0.000 0.789 611 S HN 0.888 nan 8.310 nan 0.000 0.490 612 E N 0.611 120.809 120.200 -0.004 0.000 2.338 612 E HA 0.101 4.450 4.350 -0.002 0.000 0.197 612 E C 1.032 177.622 176.600 -0.017 0.000 1.007 612 E CA 0.434 56.839 56.400 0.008 0.000 0.849 612 E CB -0.155 29.557 29.700 0.018 0.000 0.774 612 E HN 0.335 nan 8.360 nan 0.000 0.506 613 L N -1.177 120.000 121.223 -0.077 0.000 2.769 613 L HA 0.347 4.686 4.340 -0.002 0.000 0.240 613 L C 1.186 177.984 176.870 -0.119 0.000 1.163 613 L CA 0.723 55.480 54.840 -0.138 0.000 0.962 613 L CB 0.192 42.109 42.059 -0.238 0.000 1.258 613 L HN 0.206 nan 8.230 nan 0.000 0.513 614 G N 0.153 108.913 108.800 -0.065 0.000 2.157 614 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.248 614 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.248 614 G C 0.735 175.623 174.900 -0.019 0.000 0.979 614 G CA 0.221 45.303 45.100 -0.030 0.000 0.650 614 G HN 0.428 nan 8.290 nan 0.000 0.529 615 N N -1.601 117.048 118.700 -0.085 0.000 2.714 615 N HA -0.250 4.488 4.740 -0.002 0.000 0.252 615 N C 0.943 176.510 175.510 0.096 0.000 1.014 615 N CA 1.423 54.429 53.050 -0.074 0.000 0.735 615 N CB -1.165 37.335 38.487 0.022 0.000 0.924 615 N HN 1.070 nan 8.380 nan 0.000 0.540 616 W N -3.553 117.806 121.300 0.099 0.000 2.589 616 W HA -0.276 4.383 4.660 -0.002 0.000 0.272 616 W C 0.392 177.033 176.519 0.202 0.000 1.060 616 W CA 0.313 57.763 57.345 0.174 0.000 0.533 616 W CB -1.339 28.185 29.460 0.106 0.000 2.084 616 W HN 0.333 nan 8.180 nan 0.000 1.371 617 D N 0.465 121.029 120.400 0.273 0.000 2.325 617 D HA 0.172 4.811 4.640 -0.002 0.000 0.251 617 D C -0.993 175.371 176.300 0.107 0.000 1.196 617 D CA -1.929 52.182 54.000 0.184 0.000 0.866 617 D CB 1.232 42.089 40.800 0.095 0.000 1.101 617 D HN -0.172 nan 8.370 nan 0.000 0.476 618 P HA -0.061 nan 4.420 nan 0.000 0.220 618 P C 0.385 177.571 177.300 -0.189 0.000 1.148 618 P CA 0.888 63.906 63.100 -0.137 0.000 0.803 618 P CB 0.220 31.803 31.700 -0.195 0.000 0.782 619 N N -1.125 117.512 118.700 -0.106 0.000 2.512 619 N HA -0.056 4.683 4.740 -0.002 0.000 0.183 619 N C 0.768 176.222 175.510 -0.093 0.000 1.073 619 N CA 0.721 53.701 53.050 -0.116 0.000 0.911 619 N CB -0.536 37.914 38.487 -0.063 0.000 0.964 619 N HN 0.262 nan 8.380 nan 0.000 0.447 620 N N -0.330 118.333 118.700 -0.063 0.000 2.282 620 N HA 0.257 4.995 4.740 -0.002 0.000 0.240 620 N C -0.761 174.729 175.510 -0.034 0.000 1.182 620 N CA -0.345 52.684 53.050 -0.034 0.000 0.874 620 N CB 0.755 39.239 38.487 -0.005 0.000 1.126 620 N HN 0.100 nan 8.380 nan 0.000 0.516 621 A N 0.962 123.740 122.820 -0.069 0.000 2.351 621 A HA 0.312 4.631 4.320 -0.002 0.000 0.257 621 A C 0.269 177.899 177.584 0.076 0.000 1.087 621 A CA -0.240 51.781 52.037 -0.026 0.000 0.798 621 A CB 0.374 19.321 19.000 -0.088 0.000 1.033 621 A HN 0.116 nan 8.150 nan 0.000 0.488 622 I N 1.758 122.339 120.570 0.018 0.000 2.533 622 I HA 0.475 4.644 4.170 -0.002 0.000 0.284 622 I C 1.033 177.037 176.117 -0.187 0.000 1.109 622 I CA 1.416 62.680 61.300 -0.061 0.000 1.412 622 I CB -0.696 37.244 38.000 -0.099 0.000 1.396 622 I HN 0.996 nan 8.210 nan 0.000 0.543 623 G N 8.110 116.670 108.800 -0.399 0.000 2.340 623 G HA2 0.114 4.073 3.960 -0.002 0.000 0.282 623 G HA3 0.114 4.073 3.960 -0.002 0.000 0.282 623 G C -3.244 171.280 174.900 -0.627 0.000 1.312 623 G CA -0.981 43.594 45.100 -0.874 0.000 0.942 623 G HN 0.366 nan 8.290 nan 0.000 0.495 624 P HA 0.397 nan 4.420 nan 0.000 0.268 624 P C 0.446 177.302 177.300 -0.741 0.000 1.204 624 P CA 0.045 62.491 63.100 -1.090 0.000 0.768 624 P CB 0.365 31.779 31.700 -0.477 0.000 0.842 625 M N 1.919 121.174 119.600 -0.574 0.000 2.167 625 M HA 0.149 4.628 4.480 -0.002 0.000 0.300 625 M C 0.133 176.521 176.300 0.147 0.000 1.171 625 M CA 0.412 55.545 55.300 -0.278 0.000 1.171 625 M CB 0.099 32.719 32.600 0.034 0.000 1.396 625 M HN 0.274 nan 8.290 nan 0.000 0.466 626 Y N 1.086 121.384 120.300 -0.003 0.000 2.403 626 Y HA 0.280 4.828 4.550 -0.002 0.000 0.323 626 Y C 0.529 176.211 175.900 -0.363 0.000 1.226 626 Y CA -1.414 56.507 58.100 -0.299 0.000 1.235 626 Y CB 0.637 38.672 38.460 -0.709 0.000 1.248 626 Y HN 0.695 nan 8.280 nan 0.000 0.489 627 N N -1.317 117.310 118.700 -0.122 0.000 2.330 627 N HA 0.088 4.826 4.740 -0.002 0.000 0.249 627 N C -0.450 175.031 175.510 -0.048 0.000 1.413 627 N CA -0.104 52.856 53.050 -0.151 0.000 0.817 627 N CB -0.171 37.837 38.487 -0.799 0.000 1.362 627 N HN 0.633 nan 8.380 nan 0.000 0.499 628 Q N -0.501 119.319 119.800 0.034 0.000 2.644 628 Q HA 0.333 4.671 4.340 -0.002 0.000 0.220 628 Q C 1.152 177.112 176.000 -0.066 0.000 0.866 628 Q CA 0.503 56.281 55.803 -0.041 0.000 0.915 628 Q CB 0.676 29.359 28.738 -0.092 0.000 1.191 628 Q HN 0.090 nan 8.270 nan 0.000 0.641 629 V N 0.220 120.079 119.914 -0.091 0.000 2.326 629 V HA -0.106 4.013 4.120 -0.002 0.000 0.237 629 V C 2.064 177.757 176.094 -0.668 0.000 1.044 629 V CA 1.182 63.275 62.300 -0.346 0.000 1.035 629 V CB -0.261 31.348 31.823 -0.356 0.000 0.675 629 V HN 0.113 nan 8.190 nan 0.000 0.470 630 V N -1.730 117.618 119.914 -0.944 0.000 2.379 630 V HA -0.047 4.072 4.120 -0.002 0.000 0.245 630 V C 0.631 176.051 176.094 -1.123 0.000 1.044 630 V CA 1.353 62.881 62.300 -1.286 0.000 1.036 630 V CB -0.495 30.329 31.823 -1.665 0.000 0.664 630 V HN 0.488 nan 8.190 nan 0.000 0.453 631 Y N -1.422 118.482 120.300 -0.660 0.000 2.576 631 Y HA 0.685 5.234 4.550 -0.002 0.000 0.346 631 Y C -0.220 175.637 175.900 -0.072 0.000 1.018 631 Y CA -1.236 56.714 58.100 -0.251 0.000 1.050 631 Y CB 1.625 40.004 38.460 -0.135 0.000 1.280 631 Y HN -0.021 nan 8.280 nan 0.000 0.474 632 Q N 0.600 120.464 119.800 0.107 0.000 2.309 632 Q HA 0.311 4.650 4.340 -0.002 0.000 0.264 632 Q C -1.350 174.657 176.000 0.012 0.000 1.008 632 Q CA -0.987 54.840 55.803 0.041 0.000 0.853 632 Q CB 1.452 30.197 28.738 0.011 0.000 1.314 632 Q HN 0.575 nan 8.270 nan 0.000 0.448 633 Y N 4.195 124.374 120.300 -0.202 0.000 2.903 633 Y HA -0.038 4.511 4.550 -0.002 0.000 0.338 633 Y C -1.238 174.602 175.900 -0.099 0.000 1.265 633 Y CA -0.513 57.420 58.100 -0.279 0.000 1.532 633 Y CB 0.685 38.930 38.460 -0.358 0.000 1.293 633 Y HN 0.571 nan 8.280 nan 0.000 0.609 634 P HA 0.039 nan 4.420 nan 0.000 0.255 634 P C -0.684 176.470 177.300 -0.242 0.000 1.427 634 P CA 0.143 62.661 63.100 -0.969 0.000 0.863 634 P CB -0.150 31.037 31.700 -0.856 0.000 1.444 635 T N 0.845 115.313 114.554 -0.142 0.000 2.806 635 T HA 0.288 4.636 4.350 -0.002 0.000 0.290 635 T C -0.625 174.114 174.700 0.065 0.000 0.966 635 T CA 0.096 62.209 62.100 0.023 0.000 1.060 635 T CB 0.549 69.420 68.868 0.006 0.000 0.927 635 T HN 0.047 nan 8.240 nan 0.000 0.485 636 W N 3.106 124.427 121.300 0.035 0.000 2.706 636 W HA 0.635 5.294 4.660 -0.002 0.000 0.346 636 W C -0.671 175.963 176.519 0.191 0.000 1.071 636 W CA -0.958 56.459 57.345 0.120 0.000 1.206 636 W CB 0.949 30.422 29.460 0.021 0.000 1.413 636 W HN 0.695 nan 8.180 nan 0.000 0.542 637 Y N -0.157 120.356 120.300 0.356 0.000 2.571 637 Y HA 0.780 5.329 4.550 -0.002 0.000 0.341 637 Y C -1.988 174.187 175.900 0.458 0.000 1.076 637 Y CA -2.581 55.715 58.100 0.327 0.000 1.029 637 Y CB 1.482 40.136 38.460 0.324 0.000 1.308 637 Y HN 0.551 nan 8.280 nan 0.000 0.461 638 Y N 0.791 121.269 120.300 0.298 0.000 2.558 638 Y HA 0.399 4.948 4.550 -0.002 0.000 0.333 638 Y C -1.648 174.459 175.900 0.345 0.000 1.125 638 Y CA -1.107 57.091 58.100 0.162 0.000 1.039 638 Y CB 2.000 40.467 38.460 0.012 0.000 1.331 638 Y HN 0.764 nan 8.280 nan 0.000 0.456 639 D N 3.623 124.026 120.400 0.004 0.000 2.349 639 D HA 0.471 5.110 4.640 -0.002 0.000 0.232 639 D C -1.145 175.264 176.300 0.181 0.000 1.071 639 D CA 0.012 54.130 54.000 0.198 0.000 0.832 639 D CB 2.031 42.981 40.800 0.250 0.000 1.086 639 D HN 0.186 nan 8.370 nan 0.000 0.504 640 V N 1.329 121.439 119.914 0.327 0.000 2.540 640 V HA 0.284 4.403 4.120 -0.002 0.000 0.302 640 V C 0.383 176.630 176.094 0.255 0.000 1.035 640 V CA -0.901 61.588 62.300 0.315 0.000 0.873 640 V CB 2.028 34.037 31.823 0.311 0.000 0.992 640 V HN 0.472 nan 8.190 nan 0.000 0.428 641 S N 3.826 119.632 115.700 0.176 0.000 2.505 641 S HA 0.576 5.044 4.470 -0.002 0.000 0.276 641 S C -0.380 174.287 174.600 0.111 0.000 1.274 641 S CA -0.340 57.922 58.200 0.104 0.000 1.053 641 S CB 0.350 63.554 63.200 0.007 0.000 0.919 641 S HN 1.032 nan 8.310 nan 0.000 0.490 642 V N 2.977 122.962 119.914 0.118 0.000 3.078 642 V HA 0.784 4.903 4.120 -0.002 0.000 0.311 642 V C -2.816 173.324 176.094 0.077 0.000 1.138 642 V CA -2.797 59.569 62.300 0.109 0.000 1.007 642 V CB 1.662 33.595 31.823 0.184 0.000 1.045 642 V HN 0.684 nan 8.190 nan 0.000 0.432 643 P HA 0.231 nan 4.420 nan 0.000 0.267 643 P C -0.198 177.126 177.300 0.039 0.000 1.205 643 P CA 0.567 63.690 63.100 0.038 0.000 0.765 643 P CB 0.848 32.566 31.700 0.031 0.000 0.828 644 A N 3.167 126.003 122.820 0.026 0.000 2.401 644 A HA 0.529 4.847 4.320 -0.002 0.000 0.259 644 A C 1.320 178.905 177.584 0.002 0.000 1.103 644 A CA 0.287 52.335 52.037 0.019 0.000 0.789 644 A CB -0.803 18.207 19.000 0.017 0.000 1.035 644 A HN 0.839 nan 8.150 nan 0.000 0.491 645 G N 1.247 110.036 108.800 -0.019 0.000 2.182 645 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.248 645 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.248 645 G C -0.172 174.709 174.900 -0.033 0.000 1.042 645 G CA 0.518 45.599 45.100 -0.033 0.000 0.775 645 G HN 1.663 nan 8.290 nan 0.000 0.501 646 Q N -1.513 118.265 119.800 -0.036 0.000 2.511 646 Q HA 0.706 5.044 4.340 -0.002 0.000 0.289 646 Q C -0.713 175.278 176.000 -0.016 0.000 1.021 646 Q CA -0.933 54.861 55.803 -0.016 0.000 0.785 646 Q CB 0.933 29.677 28.738 0.010 0.000 1.472 646 Q HN 0.091 nan 8.270 nan 0.000 0.411 647 T N 2.435 116.996 114.554 0.012 0.000 2.794 647 T HA 0.466 4.814 4.350 -0.002 0.000 0.296 647 T C 0.165 174.932 174.700 0.112 0.000 0.949 647 T CA -0.348 61.782 62.100 0.051 0.000 1.101 647 T CB -0.215 68.684 68.868 0.053 0.000 0.905 647 T HN 0.464 nan 8.240 nan 0.000 0.516 648 I N 0.210 120.900 120.570 0.200 0.000 2.648 648 I HA 0.708 4.877 4.170 -0.002 0.000 0.304 648 I C -0.255 176.077 176.117 0.359 0.000 1.009 648 I CA -1.053 60.393 61.300 0.243 0.000 1.114 648 I CB 1.928 40.087 38.000 0.265 0.000 1.293 648 I HN 0.384 nan 8.210 nan 0.000 0.449 649 E N 4.184 124.548 120.200 0.274 0.000 2.171 649 E HA 0.621 4.970 4.350 -0.002 0.000 0.271 649 E C -1.506 175.238 176.600 0.239 0.000 0.916 649 E CA -0.589 55.984 56.400 0.289 0.000 0.774 649 E CB 2.202 32.113 29.700 0.352 0.000 1.128 649 E HN 0.582 nan 8.360 nan 0.000 0.403 650 F N 0.409 120.428 119.950 0.115 0.000 2.685 650 F HA 0.734 5.260 4.527 -0.002 0.000 0.315 650 F C -1.154 174.735 175.800 0.149 0.000 1.126 650 F CA -1.120 56.846 58.000 -0.057 0.000 0.950 650 F CB 1.656 40.559 39.000 -0.161 0.000 1.360 650 F HN 0.175 nan 8.300 nan 0.000 0.469 651 K N 0.779 121.306 120.400 0.212 0.000 2.568 651 K HA 0.575 4.894 4.320 -0.002 0.000 0.273 651 K C -2.185 174.448 176.600 0.055 0.000 0.951 651 K CA -0.600 55.807 56.287 0.200 0.000 0.854 651 K CB 2.048 34.842 32.500 0.491 0.000 1.424 651 K HN 0.617 nan 8.250 nan 0.000 0.427 652 F N 3.018 123.108 119.950 0.233 0.000 2.403 652 F HA 0.605 5.130 4.527 -0.002 0.000 0.326 652 F C -0.023 175.916 175.800 0.232 0.000 1.081 652 F CA -0.639 57.499 58.000 0.230 0.000 1.041 652 F CB 1.120 40.301 39.000 0.301 0.000 1.234 652 F HN 0.323 nan 8.300 nan 0.000 0.503 653 L N -0.678 120.782 121.223 0.394 0.000 2.465 653 L HA 0.731 5.070 4.340 -0.002 0.000 0.257 653 L C -1.603 175.368 176.870 0.168 0.000 0.988 653 L CA -1.204 53.736 54.840 0.168 0.000 0.827 653 L CB 2.186 43.914 42.059 -0.552 0.000 1.397 653 L HN 0.406 nan 8.230 nan 0.000 0.410 654 K N 1.117 121.558 120.400 0.068 0.000 2.203 654 K HA 0.638 4.957 4.320 -0.002 0.000 0.251 654 K C -1.175 175.379 176.600 -0.077 0.000 0.944 654 K CA -0.775 55.477 56.287 -0.059 0.000 0.829 654 K CB 2.083 34.461 32.500 -0.203 0.000 1.125 654 K HN 0.477 nan 8.250 nan 0.000 0.430 655 K N 2.595 122.975 120.400 -0.032 0.000 2.413 655 K HA 0.204 4.523 4.320 -0.002 0.000 0.257 655 K C -0.993 175.578 176.600 -0.049 0.000 0.946 655 K CA -0.741 55.462 56.287 -0.139 0.000 0.823 655 K CB 1.885 34.153 32.500 -0.387 0.000 1.109 655 K HN 0.399 nan 8.250 nan 0.000 0.427 656 Q N 1.564 121.331 119.800 -0.056 0.000 2.901 656 Q HA 0.237 4.575 4.340 -0.002 0.000 0.265 656 Q C 0.860 176.840 176.000 -0.035 0.000 1.263 656 Q CA 0.125 55.913 55.803 -0.025 0.000 1.088 656 Q CB 1.009 29.737 28.738 -0.017 0.000 1.339 656 Q HN 0.981 nan 8.270 nan 0.000 0.546 657 G N 0.718 109.495 108.800 -0.039 0.000 4.230 657 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.340 657 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.340 657 G C 1.102 175.956 174.900 -0.077 0.000 1.315 657 G CA 0.830 45.902 45.100 -0.046 0.000 1.033 657 G HN 0.513 nan 8.290 nan 0.000 0.741 658 S N 0.792 116.459 115.700 -0.056 0.000 2.512 658 S HA 0.329 4.798 4.470 -0.002 0.000 0.216 658 S C 0.688 175.257 174.600 -0.052 0.000 1.006 658 S CA 1.037 59.203 58.200 -0.057 0.000 0.915 658 S CB 0.717 63.898 63.200 -0.033 0.000 0.824 658 S HN 0.913 nan 8.310 nan 0.000 0.497 659 T N 2.680 117.206 114.554 -0.046 0.000 2.817 659 T HA 0.506 4.854 4.350 -0.002 0.000 0.293 659 T C -0.260 174.400 174.700 -0.067 0.000 0.964 659 T CA -0.345 61.737 62.100 -0.031 0.000 1.085 659 T CB 1.590 70.451 68.868 -0.012 0.000 0.921 659 T HN -0.091 nan 8.240 nan 0.000 0.502 660 V N 3.585 123.463 119.914 -0.060 0.000 2.459 660 V HA 0.460 4.579 4.120 -0.002 0.000 0.295 660 V C 0.255 176.324 176.094 -0.042 0.000 1.029 660 V CA -0.725 61.483 62.300 -0.153 0.000 0.874 660 V CB 1.843 33.513 31.823 -0.255 0.000 0.985 660 V HN 1.002 nan 8.190 nan 0.000 0.438 661 T N 4.374 118.911 114.554 -0.030 0.000 2.791 661 T HA 0.430 4.778 4.350 -0.002 0.000 0.288 661 T C -0.733 174.106 174.700 0.232 0.000 0.999 661 T CA -0.227 61.960 62.100 0.144 0.000 0.952 661 T CB 0.483 69.433 68.868 0.137 0.000 0.938 661 T HN 0.558 nan 8.240 nan 0.000 0.444 662 W N 1.764 123.174 121.300 0.184 0.000 2.436 662 W HA 0.421 5.080 4.660 -0.002 0.000 0.347 662 W C 0.743 177.294 176.519 0.054 0.000 1.136 662 W CA -0.984 56.447 57.345 0.143 0.000 1.286 662 W CB 0.545 30.027 29.460 0.037 0.000 1.253 662 W HN 0.552 nan 8.180 nan 0.000 0.617 663 E N 0.651 120.876 120.200 0.040 0.000 2.398 663 E HA 0.279 4.628 4.350 -0.002 0.000 0.263 663 E C 0.566 177.078 176.600 -0.148 0.000 1.046 663 E CA -0.083 56.042 56.400 -0.459 0.000 0.908 663 E CB 0.613 29.932 29.700 -0.635 0.000 0.963 663 E HN 0.583 nan 8.360 nan 0.000 0.431 664 G N 0.445 109.141 108.800 -0.172 0.000 2.557 664 G HA2 0.576 4.535 3.960 -0.002 0.000 0.292 664 G HA3 0.576 4.535 3.960 -0.002 0.000 0.292 664 G C 0.139 174.959 174.900 -0.133 0.000 1.237 664 G CA 0.110 45.147 45.100 -0.105 0.000 0.978 664 G HN 0.739 nan 8.290 nan 0.000 0.498 665 G N -1.739 106.997 108.800 -0.107 0.000 2.549 665 G HA2 0.447 4.406 3.960 -0.002 0.000 0.404 665 G HA3 0.447 4.406 3.960 -0.002 0.000 0.404 665 G C 0.065 174.898 174.900 -0.111 0.000 1.292 665 G CA 0.002 45.043 45.100 -0.099 0.000 0.935 665 G HN 1.938 nan 8.290 nan 0.000 0.512 666 A N -0.283 122.480 122.820 -0.095 0.000 2.257 666 A HA 0.705 5.024 4.320 -0.002 0.000 0.289 666 A C 0.657 178.181 177.584 -0.100 0.000 1.095 666 A CA -0.174 51.804 52.037 -0.098 0.000 0.836 666 A CB 0.224 19.182 19.000 -0.070 0.000 1.111 666 A HN 0.969 nan 8.150 nan 0.000 0.497 667 N N 0.767 119.413 118.700 -0.089 0.000 2.454 667 N HA 0.116 4.855 4.740 -0.002 0.000 0.254 667 N C -0.013 175.433 175.510 -0.106 0.000 1.228 667 N CA 0.362 53.386 53.050 -0.043 0.000 0.900 667 N CB 0.349 38.883 38.487 0.080 0.000 1.089 667 N HN 0.533 nan 8.380 nan 0.000 0.449 668 R N 0.435 120.761 120.500 -0.290 0.000 2.615 668 R HA 0.396 4.734 4.340 -0.002 0.000 0.270 668 R C -0.011 176.058 176.300 -0.384 0.000 1.081 668 R CA -0.072 55.719 56.100 -0.515 0.000 1.154 668 R CB 0.626 30.223 30.300 -1.173 0.000 1.063 668 R HN 0.424 nan 8.270 nan 0.000 0.519 669 T N 1.526 116.028 114.554 -0.086 0.000 2.900 669 T HA 0.579 4.928 4.350 -0.002 0.000 0.295 669 T C -1.560 173.451 174.700 0.519 0.000 1.044 669 T CA -0.503 61.729 62.100 0.220 0.000 0.995 669 T CB 1.158 70.112 68.868 0.143 0.000 1.072 669 T HN 0.386 nan 8.240 nan 0.000 0.473 670 F N 1.311 121.481 119.950 0.365 0.000 2.635 670 F HA 0.483 5.009 4.527 -0.002 0.000 0.314 670 F C -1.085 174.820 175.800 0.175 0.000 1.119 670 F CA -0.589 57.584 58.000 0.288 0.000 1.000 670 F CB 1.579 40.798 39.000 0.365 0.000 1.278 670 F HN 0.462 nan 8.300 nan 0.000 0.446 671 T N 3.785 118.044 114.554 -0.492 0.000 2.743 671 T HA 0.409 4.758 4.350 -0.002 0.000 0.292 671 T C -0.014 174.189 174.700 -0.828 0.000 0.972 671 T CA -0.408 61.438 62.100 -0.423 0.000 0.967 671 T CB 0.599 69.329 68.868 -0.230 0.000 0.926 671 T HN 0.742 nan 8.240 nan 0.000 0.459 672 T N 3.058 117.300 114.554 -0.520 0.000 2.926 672 T HA 0.286 4.634 4.350 -0.002 0.000 0.307 672 T C -2.261 172.313 174.700 -0.209 0.000 1.059 672 T CA -1.549 60.333 62.100 -0.364 0.000 1.122 672 T CB 0.097 68.943 68.868 -0.037 0.000 0.972 672 T HN 0.246 nan 8.240 nan 0.000 0.545 673 P HA 0.073 nan 4.420 nan 0.000 0.269 673 P C 1.138 178.434 177.300 -0.008 0.000 1.217 673 P CA -0.223 62.860 63.100 -0.028 0.000 0.783 673 P CB 0.458 32.180 31.700 0.036 0.000 0.898 674 T N -2.421 112.131 114.554 -0.003 0.000 3.043 674 T HA 0.082 4.431 4.350 -0.002 0.000 0.263 674 T C 0.796 175.508 174.700 0.019 0.000 1.094 674 T CA 0.467 62.569 62.100 0.004 0.000 1.127 674 T CB -0.341 68.527 68.868 0.000 0.000 0.905 674 T HN 0.647 nan 8.240 nan 0.000 0.490 675 S N -1.082 114.637 115.700 0.032 0.000 2.588 675 S HA 0.700 5.169 4.470 -0.002 0.000 0.269 675 S C 0.167 174.807 174.600 0.067 0.000 1.157 675 S CA -0.473 57.755 58.200 0.047 0.000 0.824 675 S CB 1.382 64.605 63.200 0.039 0.000 1.126 675 S HN 1.391 nan 8.310 nan 0.000 0.464 676 G N 0.762 109.617 108.800 0.092 0.000 2.632 676 G HA2 0.221 4.180 3.960 -0.002 0.000 0.224 676 G HA3 0.221 4.180 3.960 -0.002 0.000 0.224 676 G C -0.099 174.878 174.900 0.130 0.000 1.341 676 G CA 0.257 45.423 45.100 0.110 0.000 0.880 676 G HN 2.197 nan 8.290 nan 0.000 0.566 677 T N -2.440 112.192 114.554 0.130 0.000 2.905 677 T HA 1.055 5.404 4.350 -0.002 0.000 0.283 677 T C 0.138 174.916 174.700 0.130 0.000 1.031 677 T CA 0.484 62.672 62.100 0.146 0.000 1.002 677 T CB 1.819 70.784 68.868 0.160 0.000 1.200 677 T HN 2.656 nan 8.240 nan 0.000 0.560 678 A N -0.046 122.850 122.820 0.127 0.000 2.599 678 A HA 0.764 5.083 4.320 -0.002 0.000 0.290 678 A C -0.799 176.793 177.584 0.014 0.000 1.101 678 A CA -0.921 51.191 52.037 0.126 0.000 0.674 678 A CB 1.339 20.515 19.000 0.294 0.000 1.277 678 A HN 0.930 nan 8.150 nan 0.000 0.419 679 T N 0.631 115.157 114.554 -0.047 0.000 2.881 679 T HA 0.569 4.917 4.350 -0.002 0.000 0.290 679 T C -1.250 173.288 174.700 -0.271 0.000 1.000 679 T CA -0.341 61.685 62.100 -0.123 0.000 0.978 679 T CB 1.474 70.345 68.868 0.006 0.000 0.997 679 T HN 0.749 nan 8.240 nan 0.000 0.443 680 V N 4.418 124.076 119.914 -0.427 0.000 2.350 680 V HA 0.477 4.596 4.120 -0.002 0.000 0.285 680 V C -0.149 175.869 176.094 -0.126 0.000 1.014 680 V CA -0.910 61.136 62.300 -0.424 0.000 0.831 680 V CB 1.323 32.680 31.823 -0.776 0.000 1.000 680 V HN 0.769 nan 8.190 nan 0.000 0.433 681 N N 4.507 123.176 118.700 -0.051 0.000 2.417 681 N HA 0.642 5.380 4.740 -0.002 0.000 0.274 681 N C -0.796 174.727 175.510 0.023 0.000 0.987 681 N CA -0.093 52.938 53.050 -0.033 0.000 0.912 681 N CB 2.149 40.609 38.487 -0.046 0.000 1.177 681 N HN 0.561 nan 8.380 nan 0.000 0.490 682 V N 0.981 120.917 119.914 0.037 0.000 3.167 682 V HA 0.696 4.815 4.120 -0.002 0.000 0.310 682 V C -0.575 175.523 176.094 0.007 0.000 1.207 682 V CA -1.087 61.254 62.300 0.067 0.000 1.059 682 V CB 2.133 34.079 31.823 0.204 0.000 1.079 682 V HN 0.522 nan 8.190 nan 0.000 0.446 683 N N 0.584 119.301 118.700 0.028 0.000 2.319 683 N HA 0.267 5.006 4.740 -0.002 0.000 0.305 683 N C -1.093 174.463 175.510 0.077 0.000 1.103 683 N CA -0.343 52.733 53.050 0.044 0.000 0.815 683 N CB 2.373 40.890 38.487 0.051 0.000 1.288 683 N HN 0.990 nan 8.380 nan 0.000 0.493 684 W N 1.961 123.225 121.300 -0.059 0.000 2.257 684 W HA -0.017 4.642 4.660 -0.002 0.000 0.337 684 W C -0.578 175.951 176.519 0.017 0.000 1.321 684 W CA 0.543 57.871 57.345 -0.028 0.000 1.267 684 W CB 0.622 30.058 29.460 -0.040 0.000 1.187 684 W HN 0.280 nan 8.180 nan 0.000 0.565 685 Q N 6.738 126.183 119.800 -0.591 0.000 2.325 685 Q HA 0.349 4.688 4.340 -0.002 0.000 0.262 685 Q C -1.991 173.703 176.000 -0.509 0.000 0.968 685 Q CA -1.907 53.661 55.803 -0.391 0.000 0.877 685 Q CB 1.647 30.213 28.738 -0.286 0.000 1.253 685 Q HN 0.233 nan 8.270 nan 0.000 0.448 686 P HA 0.000 nan 4.420 nan 0.000 0.216 686 P CA 0.000 63.134 63.100 0.057 0.000 0.800 686 P CB 0.000 31.780 31.700 0.133 0.000 0.726