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 1hpu_1_A DATA FIRST_RESID 26 DATA SEQUENCE YEQDKTYKIT VLHTNDHHGH FWRNEYGEYG LAAQKTLVDG IRKEVAAEGG DATA SEQUENCE SVLLLSGGDI NTGVPESDLQ DAEPDFRGMN LVGYDAMAIG NHEFDNPLTV DATA SEQUENCE LRQQEKWAKF PLLSANIYQK STGERLFKPW ALFKRQDLKI AVIGLTTDDT DATA SEQUENCE AKIGNPEYFT DIEFRKPADE AKLVIQELQQ TEKPDIIIAA THMGHYDNGE DATA SEQUENCE HGSNAPGDVE MARALPAGSL AMIVGGHSQD PVcMAAENKK QVDYVPGTPc DATA SEQUENCE KPDQQNGIWI VQAHEWGKYV GRADFEFRNG EMKMVNYQLI PVNLKKKVTW DATA SEQUENCE EDGKSERVLY TPEIAENQQM ISLLSPFQNK GKAQLEVKIG ETNGRLEGDR DATA SEQUENCE DKVRFVQTNM GRLILAAQMD RTGADFAVMS GGGIRDSIEA GDISYKNVLK DATA SEQUENCE VQPFGNVVVY ADMTGKEVID YLTAVAQMKP DSGAYPQFAN VSFVAKDGKL DATA SEQUENCE NDLKIKGEPV DPAKTYRMAT LNFNATGGDG YPRLDNKPGY VNTGFIDAEV DATA SEQUENCE LKAYIQKSSP LDVSVYEPKG EVSWQ 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 176.028 175.900 0.213 0.000 1.272 26 Y CA 0.000 58.183 58.100 0.139 0.000 1.940 26 Y CB 0.000 38.531 38.460 0.118 0.000 1.050 27 E N 1.768 122.312 120.200 0.574 0.000 2.366 27 E HA 0.090 5.142 4.350 1.170 0.000 0.266 27 E C -0.566 176.316 176.600 0.470 0.000 1.015 27 E CA -0.416 56.213 56.400 0.381 0.000 0.906 27 E CB 0.795 30.648 29.700 0.255 0.000 0.979 27 E HN 0.626 nan 8.360 nan 0.000 0.443 28 Q N 3.662 123.647 119.800 0.309 0.000 2.311 28 Q HA -0.061 4.981 4.340 1.170 0.000 0.272 28 Q C -0.528 175.595 176.000 0.206 0.000 1.012 28 Q CA 0.869 56.843 55.803 0.286 0.000 0.891 28 Q CB 0.416 29.251 28.738 0.162 0.000 1.201 28 Q HN 0.603 nan 8.270 nan 0.000 0.391 29 D N 1.197 121.709 120.400 0.187 0.000 2.978 29 D HA -0.218 5.124 4.640 1.170 0.000 0.205 29 D C -0.621 175.740 176.300 0.100 0.000 1.093 29 D CA 1.221 55.286 54.000 0.109 0.000 1.006 29 D CB -0.641 40.205 40.800 0.076 0.000 1.116 29 D HN 0.644 nan 8.370 nan 0.000 0.419 30 K N 1.049 121.541 120.400 0.154 0.000 2.249 30 K HA 0.286 5.307 4.320 1.170 0.000 0.280 30 K C -0.524 176.161 176.600 0.141 0.000 1.033 30 K CA 0.103 56.435 56.287 0.075 0.000 0.946 30 K CB 0.814 33.303 32.500 -0.019 0.000 1.005 30 K HN -0.204 nan 8.250 nan 0.000 0.469 31 T N 4.367 118.952 114.554 0.051 0.000 2.744 31 T HA 0.258 5.309 4.350 1.170 0.000 0.291 31 T C -1.076 173.697 174.700 0.121 0.000 0.957 31 T CA -0.247 61.937 62.100 0.141 0.000 1.002 31 T CB 0.051 68.963 68.868 0.073 0.000 0.919 31 T HN 0.305 nan 8.240 nan 0.000 0.468 32 Y N 1.893 122.270 120.300 0.129 0.000 2.361 32 Y HA 0.467 5.719 4.550 1.170 0.000 0.332 32 Y C 0.763 176.727 175.900 0.106 0.000 1.101 32 Y CA -1.194 56.972 58.100 0.110 0.000 1.137 32 Y CB 1.135 39.660 38.460 0.108 0.000 1.207 32 Y HN 0.365 nan 8.280 nan 0.000 0.463 33 K N 3.910 124.439 120.400 0.214 0.000 2.235 33 K HA 0.652 5.674 4.320 1.170 0.000 0.266 33 K C -1.250 175.438 176.600 0.146 0.000 0.980 33 K CA -0.317 56.062 56.287 0.154 0.000 0.849 33 K CB 1.276 33.827 32.500 0.086 0.000 1.098 33 K HN 0.558 nan 8.250 nan 0.000 0.445 34 I N 2.002 122.668 120.570 0.161 0.000 2.499 34 I HA 0.195 5.067 4.170 1.170 0.000 0.288 34 I C -0.595 175.619 176.117 0.163 0.000 1.048 34 I CA -0.606 60.773 61.300 0.131 0.000 1.062 34 I CB 2.427 40.487 38.000 0.101 0.000 1.238 34 I HN 0.454 nan 8.210 nan 0.000 0.426 35 T N 5.502 120.114 114.554 0.097 0.000 2.779 35 T HA 0.481 5.533 4.350 1.170 0.000 0.280 35 T C -0.382 174.364 174.700 0.077 0.000 0.987 35 T CA -0.432 61.718 62.100 0.084 0.000 0.966 35 T CB 1.770 70.648 68.868 0.018 0.000 0.933 35 T HN 0.151 nan 8.240 nan 0.000 0.442 36 V N 5.611 125.608 119.914 0.138 0.000 2.357 36 V HA 0.451 5.272 4.120 1.170 0.000 0.284 36 V C -0.142 176.026 176.094 0.124 0.000 1.018 36 V CA -0.758 61.613 62.300 0.118 0.000 0.841 36 V CB 1.119 33.057 31.823 0.192 0.000 0.991 36 V HN 0.720 nan 8.190 nan 0.000 0.437 37 L N 5.846 127.098 121.223 0.048 0.000 2.334 37 L HA 0.766 5.808 4.340 1.170 0.000 0.275 37 L C -0.303 176.629 176.870 0.103 0.000 1.036 37 L CA -0.557 54.292 54.840 0.015 0.000 0.807 37 L CB 1.551 43.547 42.059 -0.105 0.000 1.231 37 L HN 0.951 nan 8.230 nan 0.000 0.438 38 H N -0.675 118.396 119.070 0.001 0.000 3.064 38 H HA 0.765 6.019 4.556 1.164 0.000 0.352 38 H C -1.081 174.310 175.328 0.104 0.000 1.260 38 H CA -0.815 55.271 56.048 0.063 0.000 1.160 38 H CB 1.798 31.616 29.762 0.093 0.000 1.879 38 H HN 0.561 nan 8.280 nan 0.000 0.544 39 T N 0.260 114.922 114.554 0.179 0.000 2.812 39 T HA 0.620 5.672 4.350 1.170 0.000 0.294 39 T C -1.161 173.665 174.700 0.210 0.000 1.159 39 T CA -0.863 61.326 62.100 0.148 0.000 1.008 39 T CB 2.130 71.115 68.868 0.195 0.000 1.289 39 T HN 1.184 nan 8.240 nan 0.000 0.514 40 N N -1.015 117.790 118.700 0.175 0.000 3.127 40 N HA 0.207 5.649 4.740 1.170 0.000 0.239 40 N C -1.608 173.994 175.510 0.152 0.000 1.407 40 N CA -0.612 52.542 53.050 0.174 0.000 0.891 40 N CB 0.768 39.379 38.487 0.207 0.000 1.447 40 N HN 0.891 nan 8.380 nan 0.000 0.507 41 D N -0.108 120.371 120.400 0.132 0.000 2.689 41 D HA -0.224 5.118 4.640 1.170 0.000 0.237 41 D C 0.817 177.169 176.300 0.086 0.000 1.148 41 D CA 1.052 55.076 54.000 0.039 0.000 0.656 41 D CB -1.031 39.892 40.800 0.206 0.000 1.050 41 D HN 0.699 nan 8.370 nan 0.000 0.426 42 H N 0.586 119.634 119.070 -0.036 0.000 2.352 42 H HA -0.156 5.097 4.556 1.162 0.000 0.299 42 H C 0.798 176.252 175.328 0.210 0.000 1.097 42 H CA 2.557 58.637 56.048 0.053 0.000 1.311 42 H CB 0.111 29.834 29.762 -0.065 0.000 1.377 42 H HN 0.384 nan 8.280 nan 0.000 0.504 43 H N -0.928 118.247 119.070 0.175 0.000 2.604 43 H HA -0.154 4.741 4.556 0.564 0.000 0.321 43 H C 1.512 176.752 175.328 -0.147 0.000 1.132 43 H CA 1.221 57.309 56.048 0.067 0.000 1.129 43 H CB -1.709 28.143 29.762 0.149 0.000 1.526 43 H HN 0.827 nan 8.280 nan 0.000 0.415 44 G N -0.089 108.727 108.800 0.027 0.000 2.168 44 G HA2 -0.368 4.293 3.960 1.170 0.000 0.263 44 G HA3 -0.368 4.293 3.960 1.170 0.000 0.263 44 G C 0.285 174.992 174.900 -0.321 0.000 0.977 44 G CA 0.715 45.782 45.100 -0.055 0.000 0.659 44 G HN 0.727 nan 8.290 nan 0.000 0.533 45 H N 0.362 119.065 119.070 -0.612 0.000 3.001 45 H HA 0.370 5.617 4.556 1.152 0.000 0.248 45 H C 1.672 176.890 175.328 -0.185 0.000 1.663 45 H CA 0.172 55.903 56.048 -0.528 0.000 1.258 45 H CB -0.880 28.508 29.762 -0.623 0.000 1.547 45 H HN 0.578 nan 8.280 nan 0.000 0.557 46 F N -2.299 117.779 119.950 0.213 0.000 2.365 46 F HA -0.002 5.223 4.527 1.164 0.000 0.300 46 F C 0.806 176.807 175.800 0.336 0.000 1.090 46 F CA -0.261 57.940 58.000 0.335 0.000 1.408 46 F CB 0.023 39.163 39.000 0.232 0.000 1.060 46 F HN 0.243 nan 8.300 nan 0.000 0.534 47 W N 4.717 125.727 121.300 -0.482 0.000 2.509 47 W HA 0.360 5.718 4.660 1.164 0.000 0.351 47 W C 0.149 176.619 176.519 -0.082 0.000 1.107 47 W CA -1.465 55.728 57.345 -0.252 0.000 1.264 47 W CB 1.236 30.397 29.460 -0.497 0.000 1.312 47 W HN -0.091 nan 8.180 nan 0.000 0.608 48 R N 2.712 122.972 120.500 -0.401 0.000 2.738 48 R HA 0.058 5.100 4.340 1.170 0.000 0.268 48 R C 0.286 176.491 176.300 -0.158 0.000 1.062 48 R CA -0.234 55.692 56.100 -0.290 0.000 1.158 48 R CB 0.141 30.191 30.300 -0.416 0.000 1.046 48 R HN 0.465 nan 8.270 nan 0.000 0.493 49 N N 0.112 118.598 118.700 -0.356 0.000 2.418 49 N HA -0.095 5.347 4.740 1.170 0.000 0.283 49 N C 0.525 175.908 175.510 -0.211 0.000 1.267 49 N CA -0.040 52.870 53.050 -0.232 0.000 0.975 49 N CB 0.174 38.483 38.487 -0.297 0.000 1.167 49 N HN 0.820 nan 8.380 nan 0.000 0.581 50 E N -1.593 118.437 120.200 -0.283 0.000 2.333 50 E HA -0.209 4.843 4.350 1.170 0.000 0.198 50 E C 0.051 176.403 176.600 -0.414 0.000 1.007 50 E CA 1.224 57.394 56.400 -0.383 0.000 0.845 50 E CB -0.546 28.819 29.700 -0.559 0.000 0.766 50 E HN 0.643 nan 8.360 nan 0.000 0.507 51 Y N 0.154 120.396 120.300 -0.097 0.000 2.607 51 Y HA 0.400 5.651 4.550 1.167 0.000 0.266 51 Y C 1.415 177.238 175.900 -0.130 0.000 1.178 51 Y CA -0.328 57.716 58.100 -0.094 0.000 1.226 51 Y CB 0.867 39.278 38.460 -0.081 0.000 1.144 51 Y HN 0.184 nan 8.280 nan 0.000 0.528 52 G N 0.350 109.107 108.800 -0.072 0.000 2.153 52 G HA2 -0.287 4.374 3.960 1.170 0.000 0.252 52 G HA3 -0.287 4.374 3.960 1.170 0.000 0.252 52 G C 0.024 174.812 174.900 -0.187 0.000 0.994 52 G CA 0.066 45.093 45.100 -0.122 0.000 0.698 52 G HN 0.433 nan 8.290 nan 0.000 0.521 53 E N -0.398 119.614 120.200 -0.313 0.000 2.319 53 E HA 0.523 5.575 4.350 1.170 0.000 0.268 53 E C 1.142 177.326 176.600 -0.693 0.000 1.050 53 E CA -0.474 55.667 56.400 -0.431 0.000 0.878 53 E CB 0.678 30.107 29.700 -0.452 0.000 1.066 53 E HN 0.890 nan 8.360 nan 0.000 0.406 54 Y N 0.398 120.674 120.300 -0.039 0.000 2.551 54 Y HA -0.356 4.906 4.550 1.186 0.000 0.401 54 Y C 0.554 176.422 175.900 -0.054 0.000 1.055 54 Y CA 0.510 58.586 58.100 -0.040 0.000 2.199 54 Y CB -1.926 36.519 38.460 -0.024 0.000 1.075 54 Y HN 0.998 nan 8.280 nan 0.000 0.690 55 G N -1.307 107.710 108.800 0.361 0.000 2.663 55 G HA2 0.011 4.672 3.960 1.170 0.000 0.686 55 G HA3 0.011 4.672 3.960 1.170 0.000 0.686 55 G C -0.262 174.729 174.900 0.151 0.000 1.246 55 G CA -0.380 44.825 45.100 0.175 0.000 0.795 55 G HN 1.245 nan 8.290 nan 0.000 0.627 56 L N 0.901 122.233 121.223 0.182 0.000 2.395 56 L HA 0.151 5.193 4.340 1.170 0.000 0.218 56 L C 3.099 180.017 176.870 0.081 0.000 1.130 56 L CA 1.483 56.421 54.840 0.162 0.000 0.826 56 L CB -0.564 41.615 42.059 0.201 0.000 0.941 56 L HN 0.875 nan 8.230 nan 0.000 0.451 57 A N 0.474 123.303 122.820 0.014 0.000 1.873 57 A HA -0.129 4.893 4.320 1.170 0.000 0.215 57 A C 2.539 180.108 177.584 -0.025 0.000 1.186 57 A CA 1.671 53.692 52.037 -0.027 0.000 0.616 57 A CB -0.547 18.378 19.000 -0.125 0.000 0.823 57 A HN 0.356 nan 8.150 nan 0.000 0.442 58 A N -0.995 121.803 122.820 -0.036 0.000 1.929 58 A HA -0.159 4.862 4.320 1.170 0.000 0.216 58 A C 2.171 179.757 177.584 0.003 0.000 1.176 58 A CA 1.658 53.680 52.037 -0.024 0.000 0.628 58 A CB -0.536 18.446 19.000 -0.030 0.000 0.816 58 A HN 0.653 nan 8.150 nan 0.000 0.444 59 Q N -0.219 119.599 119.800 0.030 0.000 2.084 59 Q HA -0.272 4.770 4.340 1.170 0.000 0.202 59 Q C 2.073 178.080 176.000 0.011 0.000 0.978 59 Q CA 2.118 57.943 55.803 0.037 0.000 0.844 59 Q CB -0.119 28.671 28.738 0.085 0.000 0.898 59 Q HN 0.518 nan 8.270 nan 0.000 0.426 60 K N -0.143 120.269 120.400 0.020 0.000 2.032 60 K HA -0.116 4.905 4.320 1.170 0.000 0.209 60 K C 1.855 178.450 176.600 -0.008 0.000 1.048 60 K CA 2.347 58.639 56.287 0.008 0.000 0.927 60 K CB -0.731 31.785 32.500 0.026 0.000 0.712 60 K HN 0.173 nan 8.250 nan 0.000 0.441 61 T N 1.550 116.100 114.554 -0.007 0.000 2.708 61 T HA -0.136 4.915 4.350 1.170 0.000 0.266 61 T C 1.602 176.290 174.700 -0.019 0.000 1.037 61 T CA 1.389 63.482 62.100 -0.013 0.000 1.146 61 T CB -0.374 68.486 68.868 -0.015 0.000 0.865 61 T HN 0.220 nan 8.240 nan 0.000 0.435 62 L N 1.402 122.613 121.223 -0.020 0.000 1.989 62 L HA -0.048 4.994 4.340 1.170 0.000 0.211 62 L C 2.443 179.288 176.870 -0.041 0.000 1.071 62 L CA 1.654 56.478 54.840 -0.027 0.000 0.749 62 L CB -0.882 41.164 42.059 -0.022 0.000 0.890 62 L HN 0.088 nan 8.230 nan 0.000 0.431 63 V N -0.053 119.830 119.914 -0.052 0.000 2.358 63 V HA -0.259 4.563 4.120 1.170 0.000 0.246 63 V C 2.325 178.383 176.094 -0.060 0.000 1.047 63 V CA 1.813 64.068 62.300 -0.076 0.000 1.035 63 V CB -0.858 30.896 31.823 -0.116 0.000 0.658 63 V HN 0.450 nan 8.190 nan 0.000 0.452 64 D N 0.857 121.232 120.400 -0.042 0.000 2.104 64 D HA -0.147 5.194 4.640 1.170 0.000 0.194 64 D C 2.226 178.509 176.300 -0.028 0.000 0.994 64 D CA 1.776 55.758 54.000 -0.030 0.000 0.830 64 D CB -0.658 40.132 40.800 -0.017 0.000 0.959 64 D HN 0.469 nan 8.370 nan 0.000 0.452 65 G N 0.591 109.374 108.800 -0.028 0.000 2.442 65 G HA2 -0.213 4.449 3.960 1.170 0.000 0.219 65 G HA3 -0.213 4.449 3.960 1.170 0.000 0.219 65 G C 1.817 176.699 174.900 -0.030 0.000 1.141 65 G CA 0.366 45.451 45.100 -0.025 0.000 0.763 65 G HN 0.286 nan 8.290 nan 0.000 0.554 66 I N -0.042 120.504 120.570 -0.040 0.000 2.315 66 I HA -0.097 4.774 4.170 1.170 0.000 0.248 66 I C 3.001 179.095 176.117 -0.038 0.000 1.117 66 I CA 0.712 61.986 61.300 -0.044 0.000 1.404 66 I CB -0.154 37.810 38.000 -0.059 0.000 1.071 66 I HN 0.074 nan 8.210 nan 0.000 0.419 67 R N 0.780 121.256 120.500 -0.040 0.000 2.096 67 R HA -0.206 4.836 4.340 1.170 0.000 0.235 67 R C 2.314 178.601 176.300 -0.020 0.000 1.127 67 R CA 1.364 57.445 56.100 -0.032 0.000 0.968 67 R CB -0.302 29.977 30.300 -0.035 0.000 0.861 67 R HN 0.330 nan 8.270 nan 0.000 0.440 68 K N 1.210 121.599 120.400 -0.019 0.000 2.025 68 K HA -0.187 4.835 4.320 1.170 0.000 0.207 68 K C 2.098 178.691 176.600 -0.012 0.000 1.049 68 K CA 1.456 57.735 56.287 -0.012 0.000 0.933 68 K CB -0.012 32.481 32.500 -0.011 0.000 0.714 68 K HN 0.091 nan 8.250 nan 0.000 0.438 69 E N 0.587 120.777 120.200 -0.016 0.000 2.077 69 E HA -0.161 4.890 4.350 1.170 0.000 0.193 69 E C 1.892 178.484 176.600 -0.013 0.000 0.989 69 E CA 1.488 57.878 56.400 -0.016 0.000 0.800 69 E CB 0.077 29.764 29.700 -0.021 0.000 0.746 69 E HN 0.209 nan 8.360 nan 0.000 0.452 70 V N 1.304 121.210 119.914 -0.014 0.000 2.427 70 V HA -0.194 4.627 4.120 1.170 0.000 0.248 70 V C 2.563 178.656 176.094 -0.001 0.000 1.051 70 V CA 1.595 63.891 62.300 -0.007 0.000 1.048 70 V CB -0.695 31.123 31.823 -0.008 0.000 0.666 70 V HN 0.392 nan 8.190 nan 0.000 0.456 71 A N 0.103 122.921 122.820 -0.003 0.000 1.933 71 A HA -0.077 4.945 4.320 1.170 0.000 0.218 71 A C 2.372 179.957 177.584 0.001 0.000 1.175 71 A CA 1.896 53.934 52.037 0.002 0.000 0.628 71 A CB -0.635 18.366 19.000 0.001 0.000 0.814 71 A HN 0.558 nan 8.150 nan 0.000 0.444 72 A N -0.418 122.401 122.820 -0.002 0.000 2.014 72 A HA -0.060 4.962 4.320 1.170 0.000 0.218 72 A C 1.688 179.270 177.584 -0.003 0.000 1.163 72 A CA 1.392 53.427 52.037 -0.003 0.000 0.652 72 A CB -0.308 18.689 19.000 -0.005 0.000 0.808 72 A HN 0.608 nan 8.150 nan 0.000 0.449 73 E N -1.367 118.831 120.200 -0.002 0.000 2.465 73 E HA 0.301 5.352 4.350 1.170 0.000 0.191 73 E C 0.964 177.564 176.600 0.001 0.000 1.053 73 E CA 0.224 56.623 56.400 -0.002 0.000 0.869 73 E CB 0.005 29.704 29.700 -0.002 0.000 0.977 73 E HN 0.669 nan 8.360 nan 0.000 0.483 74 G N 0.917 109.718 108.800 0.001 0.000 2.143 74 G HA2 -0.264 4.398 3.960 1.170 0.000 0.248 74 G HA3 -0.264 4.398 3.960 1.170 0.000 0.248 74 G C 0.476 175.384 174.900 0.013 0.000 0.991 74 G CA -0.030 45.071 45.100 0.001 0.000 0.689 74 G HN 0.486 nan 8.290 nan 0.000 0.522 75 G N -1.004 107.810 108.800 0.022 0.000 2.583 75 G HA2 0.742 5.404 3.960 1.170 0.000 0.280 75 G HA3 0.742 5.404 3.960 1.170 0.000 0.280 75 G C -0.060 174.865 174.900 0.040 0.000 1.376 75 G CA 0.442 45.568 45.100 0.043 0.000 1.043 75 G HN 0.882 nan 8.290 nan 0.000 0.538 76 S N -2.159 113.569 115.700 0.047 0.000 2.599 76 S HA 0.704 5.876 4.470 1.170 0.000 0.294 76 S C -0.943 173.662 174.600 0.009 0.000 1.094 76 S CA -0.458 57.759 58.200 0.028 0.000 0.931 76 S CB 2.092 65.313 63.200 0.035 0.000 1.093 76 S HN 0.470 nan 8.310 nan 0.000 0.488 77 V N 2.120 122.023 119.914 -0.019 0.000 2.789 77 V HA 0.594 5.416 4.120 1.170 0.000 0.311 77 V C -0.995 175.045 176.094 -0.091 0.000 1.073 77 V CA -0.605 61.668 62.300 -0.044 0.000 0.921 77 V CB 1.854 33.644 31.823 -0.055 0.000 1.009 77 V HN 0.715 nan 8.190 nan 0.000 0.426 78 L N 4.635 125.790 121.223 -0.113 0.000 2.436 78 L HA 0.624 5.666 4.340 1.170 0.000 0.268 78 L C -1.666 175.101 176.870 -0.171 0.000 0.974 78 L CA -0.737 53.981 54.840 -0.202 0.000 0.826 78 L CB 2.002 43.934 42.059 -0.213 0.000 1.291 78 L HN 0.572 nan 8.230 nan 0.000 0.406 79 L N 5.725 126.810 121.223 -0.229 0.000 2.325 79 L HA 0.648 5.690 4.340 1.170 0.000 0.281 79 L C -1.479 175.293 176.870 -0.163 0.000 1.004 79 L CA -0.052 54.638 54.840 -0.250 0.000 0.823 79 L CB 1.498 43.280 42.059 -0.462 0.000 1.236 79 L HN 0.435 nan 8.230 nan 0.000 0.415 80 L N 3.300 124.523 121.223 -0.000 0.000 2.341 80 L HA 0.703 5.745 4.340 1.170 0.000 0.267 80 L C -0.150 176.887 176.870 0.277 0.000 1.009 80 L CA -0.710 54.212 54.840 0.138 0.000 0.819 80 L CB 2.121 44.243 42.059 0.106 0.000 1.323 80 L HN 0.640 nan 8.230 nan 0.000 0.425 81 S N -0.308 115.536 115.700 0.239 0.000 2.503 81 S HA 0.554 5.726 4.470 1.170 0.000 0.301 81 S C 0.649 175.345 174.600 0.160 0.000 1.087 81 S CA -0.237 58.065 58.200 0.170 0.000 1.042 81 S CB 1.672 64.825 63.200 -0.078 0.000 1.043 81 S HN 0.797 nan 8.310 nan 0.000 0.489 82 G N 1.929 110.841 108.800 0.186 0.000 3.088 82 G HA2 0.487 5.149 3.960 1.170 0.000 0.212 82 G HA3 0.487 5.149 3.960 1.170 0.000 0.212 82 G C 0.894 175.967 174.900 0.287 0.000 1.173 82 G CA 0.191 45.425 45.100 0.223 0.000 0.779 82 G HN 1.541 nan 8.290 nan 0.000 0.540 83 G N 0.020 108.914 108.800 0.158 0.000 2.728 83 G HA2 0.081 4.743 3.960 1.170 0.000 0.294 83 G HA3 0.081 4.743 3.960 1.170 0.000 0.294 83 G C -0.223 174.661 174.900 -0.028 0.000 1.342 83 G CA -0.092 45.042 45.100 0.057 0.000 0.866 83 G HN 0.738 nan 8.290 nan 0.000 0.534 84 D N -1.409 118.885 120.400 -0.176 0.000 2.778 84 D HA -0.127 5.215 4.640 1.170 0.000 0.246 84 D C 1.444 177.612 176.300 -0.220 0.000 1.107 84 D CA 0.973 54.867 54.000 -0.178 0.000 0.732 84 D CB -0.792 39.915 40.800 -0.156 0.000 1.055 84 D HN 0.598 nan 8.370 nan 0.000 0.429 85 I N -0.620 119.897 120.570 -0.089 0.000 2.584 85 I HA -0.032 4.839 4.170 1.170 0.000 0.255 85 I C 1.369 177.515 176.117 0.049 0.000 1.145 85 I CA 0.686 61.931 61.300 -0.093 0.000 1.462 85 I CB -0.480 37.270 38.000 -0.416 0.000 1.102 85 I HN 0.209 nan 8.210 nan 0.000 0.433 86 N N 2.058 120.835 118.700 0.129 0.000 2.508 86 N HA 0.088 5.529 4.740 1.170 0.000 0.264 86 N C -0.298 175.389 175.510 0.295 0.000 1.216 86 N CA 0.650 53.837 53.050 0.228 0.000 0.943 86 N CB 0.658 39.306 38.487 0.268 0.000 1.113 86 N HN 0.144 nan 8.380 nan 0.000 0.447 87 T N 0.019 114.699 114.554 0.209 0.000 0.564 87 T HA -0.001 5.051 4.350 1.170 0.000 0.771 87 T C 0.794 175.488 174.700 -0.010 0.000 0.992 87 T CA 0.727 62.897 62.100 0.117 0.000 4.064 87 T CB -1.154 67.841 68.868 0.211 0.000 2.295 87 T HN 0.967 nan 8.240 nan 0.000 0.396 88 G N 0.729 109.428 108.800 -0.169 0.000 3.254 88 G HA2 0.289 4.951 3.960 1.170 0.000 0.219 88 G HA3 0.289 4.951 3.960 1.170 0.000 0.219 88 G C -0.329 174.307 174.900 -0.440 0.000 0.964 88 G CA 0.111 45.031 45.100 -0.299 0.000 0.823 88 G HN 1.398 nan 8.290 nan 0.000 0.579 89 V N 1.470 121.153 119.914 -0.385 0.000 2.612 89 V HA 0.379 5.201 4.120 1.170 0.000 0.301 89 V C -1.442 174.518 176.094 -0.223 0.000 1.059 89 V CA -1.059 60.998 62.300 -0.405 0.000 0.886 89 V CB 2.410 33.887 31.823 -0.577 0.000 1.007 89 V HN -0.009 nan 8.190 nan 0.000 0.426 90 P HA -0.209 nan 4.420 nan 0.000 0.217 90 P C 1.259 178.521 177.300 -0.063 0.000 1.162 90 P CA 1.552 64.562 63.100 -0.150 0.000 0.901 90 P CB 0.392 31.980 31.700 -0.186 0.000 0.793 91 E N -0.856 119.323 120.200 -0.035 0.000 2.118 91 E HA -0.164 4.888 4.350 1.170 0.000 0.195 91 E C 2.173 178.896 176.600 0.204 0.000 0.992 91 E CA 1.616 58.071 56.400 0.091 0.000 0.804 91 E CB -1.088 28.693 29.700 0.136 0.000 0.741 91 E HN 0.209 nan 8.360 nan 0.000 0.458 92 S N 0.086 115.932 115.700 0.244 0.000 2.348 92 S HA -0.138 5.033 4.470 1.170 0.000 0.219 92 S C 1.393 176.052 174.600 0.099 0.000 1.033 92 S CA 1.057 59.400 58.200 0.239 0.000 0.974 92 S CB -0.289 63.067 63.200 0.261 0.000 0.868 92 S HN 0.107 nan 8.310 nan 0.000 0.459 93 D N 1.951 122.380 120.400 0.048 0.000 2.126 93 D HA -0.134 5.208 4.640 1.170 0.000 0.190 93 D C 1.928 178.264 176.300 0.060 0.000 1.001 93 D CA 1.398 55.422 54.000 0.040 0.000 0.841 93 D CB -0.760 40.024 40.800 -0.026 0.000 0.949 93 D HN 0.407 nan 8.370 nan 0.000 0.446 94 L N -0.038 121.211 121.223 0.043 0.000 2.261 94 L HA -0.170 4.872 4.340 1.170 0.000 0.216 94 L C 1.557 178.479 176.870 0.088 0.000 1.114 94 L CA 1.123 56.000 54.840 0.061 0.000 0.777 94 L CB -0.369 41.720 42.059 0.049 0.000 0.910 94 L HN 0.049 nan 8.230 nan 0.000 0.440 95 Q N -0.912 118.940 119.800 0.087 0.000 2.175 95 Q HA 0.068 5.110 4.340 1.170 0.000 0.225 95 Q C -0.584 175.493 176.000 0.128 0.000 0.837 95 Q CA -0.294 55.566 55.803 0.095 0.000 1.032 95 Q CB 0.628 29.403 28.738 0.063 0.000 1.137 95 Q HN 0.204 nan 8.270 nan 0.000 0.483 96 D N 0.777 121.274 120.400 0.161 0.000 2.737 96 D HA -0.252 5.089 4.640 1.170 0.000 0.233 96 D C 0.315 176.800 176.300 0.308 0.000 1.155 96 D CA 1.121 55.259 54.000 0.230 0.000 0.667 96 D CB -1.198 39.762 40.800 0.267 0.000 1.060 96 D HN 0.588 nan 8.370 nan 0.000 0.427 97 A N -0.616 122.311 122.820 0.178 0.000 2.798 97 A HA -0.381 4.641 4.320 1.170 0.000 0.282 97 A C 1.553 179.169 177.584 0.054 0.000 1.464 97 A CA 2.214 54.340 52.037 0.148 0.000 0.844 97 A CB -1.887 17.286 19.000 0.289 0.000 1.006 97 A HN 0.607 nan 8.150 nan 0.000 0.577 98 E N 0.088 120.111 120.200 -0.296 0.000 2.051 98 E HA -0.170 4.881 4.350 1.170 0.000 0.192 98 E C -0.259 175.736 176.600 -1.010 0.000 0.991 98 E CA 1.243 57.055 56.400 -0.981 0.000 0.799 98 E CB -0.389 28.456 29.700 -1.425 0.000 0.748 98 E HN 0.651 nan 8.360 nan 0.000 0.449 99 P HA -0.155 nan 4.420 nan 0.000 0.216 99 P C 0.301 177.217 177.300 -0.639 0.000 1.150 99 P CA 1.699 63.969 63.100 -1.382 0.000 0.837 99 P CB -0.092 30.506 31.700 -1.837 0.000 0.786 100 D N -0.712 119.448 120.400 -0.400 0.000 2.117 100 D HA -0.118 5.224 4.640 1.170 0.000 0.198 100 D C 1.791 177.900 176.300 -0.319 0.000 0.982 100 D CA 1.043 54.892 54.000 -0.252 0.000 0.828 100 D CB -0.821 39.866 40.800 -0.188 0.000 0.967 100 D HN 0.127 nan 8.370 nan 0.000 0.464 101 F N 0.896 120.762 119.950 -0.140 0.000 2.146 101 F HA 0.040 5.269 4.527 1.169 0.000 0.298 101 F C 2.406 178.197 175.800 -0.014 0.000 1.096 101 F CA 0.889 58.882 58.000 -0.011 0.000 1.275 101 F CB -0.167 38.868 39.000 0.059 0.000 1.008 101 F HN -0.210 nan 8.300 nan 0.000 0.480 102 R N -0.084 120.409 120.500 -0.010 0.000 2.096 102 R HA -0.116 4.925 4.340 1.170 0.000 0.235 102 R C 2.536 178.852 176.300 0.027 0.000 1.127 102 R CA 1.204 57.286 56.100 -0.030 0.000 0.968 102 R CB -1.162 29.030 30.300 -0.179 0.000 0.861 102 R HN 0.405 nan 8.270 nan 0.000 0.440 103 G N 0.725 109.507 108.800 -0.031 0.000 2.422 103 G HA2 -0.251 4.410 3.960 1.170 0.000 0.218 103 G HA3 -0.251 4.410 3.960 1.170 0.000 0.218 103 G C 1.410 176.360 174.900 0.082 0.000 1.146 103 G CA 0.517 45.635 45.100 0.031 0.000 0.769 103 G HN 0.177 nan 8.290 nan 0.000 0.547 104 M N 0.684 120.320 119.600 0.060 0.000 2.296 104 M HA -0.011 5.171 4.480 1.170 0.000 0.265 104 M C 2.216 178.709 176.300 0.322 0.000 1.064 104 M CA 0.687 56.064 55.300 0.129 0.000 1.109 104 M CB -0.204 32.281 32.600 -0.192 0.000 1.396 104 M HN 0.107 nan 8.290 nan 0.000 0.430 105 N N 0.668 119.581 118.700 0.355 0.000 2.188 105 N HA -0.121 5.321 4.740 1.170 0.000 0.184 105 N C 1.602 177.238 175.510 0.210 0.000 1.018 105 N CA 1.132 54.389 53.050 0.346 0.000 0.858 105 N CB -0.334 38.310 38.487 0.262 0.000 0.989 105 N HN 0.230 nan 8.380 nan 0.000 0.426 106 L N 0.905 122.222 121.223 0.156 0.000 2.109 106 L HA 0.005 5.047 4.340 1.170 0.000 0.207 106 L C 1.921 178.841 176.870 0.085 0.000 1.086 106 L CA 1.042 55.946 54.840 0.107 0.000 0.760 106 L CB -0.431 41.683 42.059 0.091 0.000 0.910 106 L HN -0.116 nan 8.230 nan 0.000 0.437 107 V N 0.187 120.161 119.914 0.101 0.000 2.515 107 V HA 0.089 4.911 4.120 1.170 0.000 0.250 107 V C 1.630 177.700 176.094 -0.039 0.000 1.058 107 V CA 1.161 63.481 62.300 0.034 0.000 1.064 107 V CB -1.208 30.659 31.823 0.074 0.000 0.675 107 V HN 0.703 nan 8.190 nan 0.000 0.461 108 G N -1.365 107.451 108.800 0.027 0.000 2.215 108 G HA2 -0.228 4.433 3.960 1.170 0.000 0.198 108 G HA3 -0.228 4.433 3.960 1.170 0.000 0.198 108 G C -0.278 174.556 174.900 -0.109 0.000 1.047 108 G CA -0.483 44.613 45.100 -0.007 0.000 0.747 108 G HN 0.363 nan 8.290 nan 0.000 0.495 109 Y N 0.736 120.905 120.300 -0.218 0.000 2.597 109 Y HA 0.211 5.467 4.550 1.177 0.000 0.336 109 Y C 1.624 177.383 175.900 -0.235 0.000 1.216 109 Y CA 0.692 58.552 58.100 -0.400 0.000 1.463 109 Y CB 0.631 38.516 38.460 -0.959 0.000 1.303 109 Y HN 0.204 nan 8.280 nan 0.000 0.576 110 D N 1.210 121.572 120.400 -0.063 0.000 2.301 110 D HA 0.276 5.618 4.640 1.170 0.000 0.206 110 D C 0.153 176.617 176.300 0.274 0.000 0.979 110 D CA 0.814 54.833 54.000 0.031 0.000 0.874 110 D CB 0.501 41.078 40.800 -0.371 0.000 0.968 110 D HN 0.508 nan 8.370 nan 0.000 0.510 111 A N 0.136 123.078 122.820 0.203 0.000 2.586 111 A HA 0.619 5.641 4.320 1.170 0.000 0.291 111 A C -1.685 176.055 177.584 0.260 0.000 1.062 111 A CA -0.639 51.616 52.037 0.363 0.000 0.666 111 A CB 1.725 20.972 19.000 0.412 0.000 1.281 111 A HN 0.029 nan 8.150 nan 0.000 0.421 112 M N 1.158 120.956 119.600 0.329 0.000 2.421 112 M HA 0.693 5.875 4.480 1.170 0.000 0.287 112 M C -0.777 175.639 176.300 0.194 0.000 1.183 112 M CA -0.532 54.910 55.300 0.237 0.000 0.916 112 M CB 1.913 34.700 32.600 0.313 0.000 1.701 112 M HN 1.609 nan 8.290 nan 0.000 0.470 113 A N 4.866 127.779 122.820 0.155 0.000 2.354 113 A HA 0.594 5.616 4.320 1.170 0.000 0.269 113 A C -0.257 177.373 177.584 0.076 0.000 1.109 113 A CA -0.652 51.462 52.037 0.128 0.000 0.800 113 A CB 0.288 19.385 19.000 0.162 0.000 1.045 113 A HN 0.767 nan 8.150 nan 0.000 0.489 114 I N 2.483 123.054 120.570 0.002 0.000 2.496 114 I HA 0.215 5.087 4.170 1.170 0.000 0.285 114 I C 1.126 177.235 176.117 -0.013 0.000 1.080 114 I CA 0.649 61.901 61.300 -0.080 0.000 1.404 114 I CB 0.305 38.147 38.000 -0.262 0.000 1.403 114 I HN 0.713 nan 8.210 nan 0.000 0.539 115 G N 4.955 113.663 108.800 -0.153 0.000 2.521 115 G HA2 0.201 4.863 3.960 1.170 0.000 0.323 115 G HA3 0.201 4.863 3.960 1.170 0.000 0.323 115 G C 0.936 175.774 174.900 -0.103 0.000 1.211 115 G CA -0.587 44.200 45.100 -0.521 0.000 0.979 115 G HN 0.694 nan 8.290 nan 0.000 0.490 116 N N -0.651 118.015 118.700 -0.058 0.000 2.244 116 N HA -0.161 5.281 4.740 1.170 0.000 0.183 116 N C 1.191 176.805 175.510 0.174 0.000 1.016 116 N CA 1.095 54.227 53.050 0.137 0.000 0.866 116 N CB -0.392 38.086 38.487 -0.015 0.000 0.980 116 N HN 0.588 nan 8.380 nan 0.000 0.430 117 H N 0.329 119.524 119.070 0.208 0.000 2.561 117 H HA 0.068 5.236 4.556 1.019 0.000 0.278 117 H C 0.689 176.114 175.328 0.162 0.000 1.014 117 H CA 0.641 56.842 56.048 0.254 0.000 1.211 117 H CB 0.322 30.295 29.762 0.352 0.000 1.365 117 H HN 0.306 nan 8.280 nan 0.000 0.594 118 E N -0.162 120.089 120.200 0.084 0.000 2.511 118 E HA -0.024 5.028 4.350 1.170 0.000 0.196 118 E C 0.296 176.672 176.600 -0.374 0.000 1.066 118 E CA 0.215 56.528 56.400 -0.144 0.000 0.871 118 E CB -0.120 29.383 29.700 -0.329 0.000 0.863 118 E HN 0.324 nan 8.360 nan 0.000 0.520 119 F N -0.523 119.514 119.950 0.145 0.000 2.668 119 F HA 0.198 5.415 4.527 1.150 0.000 0.301 119 F C 1.007 176.836 175.800 0.048 0.000 1.106 119 F CA -0.297 57.775 58.000 0.119 0.000 1.289 119 F CB 0.627 39.888 39.000 0.435 0.000 1.006 119 F HN -0.123 nan 8.300 nan 0.000 0.535 120 D N 0.073 120.599 120.400 0.209 0.000 2.317 120 D HA -0.016 5.325 4.640 1.170 0.000 0.211 120 D C 0.179 176.569 176.300 0.150 0.000 0.966 120 D CA 0.848 55.018 54.000 0.283 0.000 0.876 120 D CB 0.024 41.066 40.800 0.403 0.000 0.927 120 D HN 0.287 nan 8.370 nan 0.000 0.519 121 N N -0.503 118.135 118.700 -0.104 0.000 2.457 121 N HA 0.400 5.841 4.740 1.170 0.000 0.290 121 N C -2.642 172.508 175.510 -0.599 0.000 1.232 121 N CA -1.481 51.445 53.050 -0.207 0.000 0.852 121 N CB 1.596 40.046 38.487 -0.062 0.000 1.313 121 N HN -0.265 nan 8.380 nan 0.000 0.522 122 P HA -0.008 nan 4.420 nan 0.000 0.269 122 P C 0.631 177.783 177.300 -0.247 0.000 1.217 122 P CA -0.311 62.576 63.100 -0.356 0.000 0.783 122 P CB 0.568 32.228 31.700 -0.066 0.000 0.898 123 L N 2.592 123.727 121.223 -0.146 0.000 2.079 123 L HA -0.191 4.850 4.340 1.170 0.000 0.210 123 L C 2.132 178.936 176.870 -0.111 0.000 1.081 123 L CA 2.613 57.408 54.840 -0.074 0.000 0.752 123 L CB -1.603 40.457 42.059 0.001 0.000 0.896 123 L HN 0.507 nan 8.230 nan 0.000 0.433 124 T N -4.606 109.884 114.554 -0.107 0.000 2.759 124 T HA -0.196 4.856 4.350 1.170 0.000 0.269 124 T C 1.868 176.458 174.700 -0.184 0.000 1.042 124 T CA 1.571 63.594 62.100 -0.129 0.000 1.140 124 T CB -1.142 67.667 68.868 -0.097 0.000 0.864 124 T HN 0.156 nan 8.240 nan 0.000 0.455 125 V N 1.552 121.362 119.914 -0.174 0.000 2.295 125 V HA -0.064 4.758 4.120 1.170 0.000 0.246 125 V C 2.586 178.512 176.094 -0.280 0.000 1.049 125 V CA 1.655 63.829 62.300 -0.210 0.000 1.024 125 V CB -0.853 30.893 31.823 -0.127 0.000 0.648 125 V HN 0.423 nan 8.190 nan 0.000 0.447 126 L N 0.161 121.243 121.223 -0.235 0.000 2.083 126 L HA -0.108 4.933 4.340 1.170 0.000 0.209 126 L C 2.539 179.245 176.870 -0.273 0.000 1.083 126 L CA 1.875 56.562 54.840 -0.255 0.000 0.752 126 L CB -0.788 41.138 42.059 -0.221 0.000 0.899 126 L HN 0.149 nan 8.230 nan 0.000 0.433 127 R N -0.455 119.906 120.500 -0.231 0.000 2.092 127 R HA -0.145 4.897 4.340 1.170 0.000 0.231 127 R C 2.206 178.282 176.300 -0.372 0.000 1.119 127 R CA 1.346 57.303 56.100 -0.238 0.000 0.970 127 R CB -0.840 29.341 30.300 -0.197 0.000 0.864 127 R HN 0.501 nan 8.270 nan 0.000 0.440 128 Q N 1.318 120.830 119.800 -0.481 0.000 2.119 128 Q HA -0.123 4.919 4.340 1.170 0.000 0.201 128 Q C 1.823 177.189 176.000 -1.057 0.000 0.972 128 Q CA 1.633 56.976 55.803 -0.766 0.000 0.847 128 Q CB -0.043 28.186 28.738 -0.848 0.000 0.903 128 Q HN 0.409 nan 8.270 nan 0.000 0.433 129 Q N -0.244 119.041 119.800 -0.859 0.000 2.167 129 Q HA -0.148 4.893 4.340 1.170 0.000 0.202 129 Q C 1.899 177.444 176.000 -0.758 0.000 0.970 129 Q CA 1.382 56.640 55.803 -0.909 0.000 0.855 129 Q CB -0.006 28.086 28.738 -1.076 0.000 0.911 129 Q HN 0.551 nan 8.270 nan 0.000 0.438 130 E N 0.809 120.691 120.200 -0.530 0.000 2.150 130 E HA -0.140 4.911 4.350 1.170 0.000 0.193 130 E C 1.808 178.226 176.600 -0.304 0.000 0.985 130 E CA 0.654 56.837 56.400 -0.363 0.000 0.814 130 E CB 0.121 29.692 29.700 -0.215 0.000 0.752 130 E HN 0.218 nan 8.360 nan 0.000 0.466 131 K N 0.072 120.266 120.400 -0.344 0.000 2.002 131 K HA -0.147 4.875 4.320 1.170 0.000 0.209 131 K C 1.949 178.482 176.600 -0.113 0.000 1.048 131 K CA 1.231 57.369 56.287 -0.249 0.000 0.930 131 K CB -0.063 32.238 32.500 -0.332 0.000 0.714 131 K HN 0.177 nan 8.250 nan 0.000 0.438 132 W N 0.836 122.006 121.300 -0.217 0.000 2.335 132 W HA -0.012 5.345 4.660 1.162 0.000 0.311 132 W C 0.977 177.389 176.519 -0.178 0.000 1.213 132 W CA 0.350 57.594 57.345 -0.169 0.000 1.274 132 W CB -1.043 28.309 29.460 -0.180 0.000 1.148 132 W HN -0.017 nan 8.180 nan 0.000 0.498 133 A N 1.360 124.120 122.820 -0.100 0.000 2.491 133 A HA 0.061 5.083 4.320 1.170 0.000 0.261 133 A C 1.129 178.532 177.584 -0.302 0.000 1.101 133 A CA 0.096 51.898 52.037 -0.392 0.000 0.772 133 A CB 0.038 18.501 19.000 -0.896 0.000 1.043 133 A HN 0.327 nan 8.150 nan 0.000 0.501 134 K N 1.543 121.876 120.400 -0.112 0.000 2.444 134 K HA 0.124 5.145 4.320 1.170 0.000 0.193 134 K C -0.536 176.149 176.600 0.142 0.000 1.024 134 K CA 0.325 56.645 56.287 0.056 0.000 1.077 134 K CB -0.104 32.493 32.500 0.162 0.000 0.833 134 K HN 0.768 nan 8.250 nan 0.000 0.517 135 F N 0.403 120.448 119.950 0.157 0.000 2.492 135 F HA 0.536 5.760 4.527 1.162 0.000 0.327 135 F C -2.663 173.230 175.800 0.154 0.000 1.079 135 F CA -3.946 54.163 58.000 0.181 0.000 0.967 135 F CB 0.212 39.346 39.000 0.223 0.000 1.169 135 F HN -0.239 nan 8.300 nan 0.000 0.472 136 P HA 0.200 nan 4.420 nan 0.000 0.275 136 P C -1.001 176.433 177.300 0.223 0.000 1.227 136 P CA -0.147 63.055 63.100 0.170 0.000 0.781 136 P CB 1.512 33.306 31.700 0.157 0.000 0.906 137 L N 4.001 125.285 121.223 0.102 0.000 2.255 137 L HA 0.398 5.439 4.340 1.170 0.000 0.289 137 L C 0.393 177.289 176.870 0.043 0.000 1.046 137 L CA -0.594 54.297 54.840 0.084 0.000 0.816 137 L CB 0.419 42.462 42.059 -0.026 0.000 1.197 137 L HN 0.244 nan 8.230 nan 0.000 0.427 138 L N 2.845 124.110 121.223 0.069 0.000 2.325 138 L HA 0.631 5.673 4.340 1.170 0.000 0.278 138 L C 0.125 177.008 176.870 0.023 0.000 1.023 138 L CA -0.344 54.538 54.840 0.071 0.000 0.811 138 L CB 1.905 44.050 42.059 0.143 0.000 1.249 138 L HN 0.553 nan 8.230 nan 0.000 0.431 139 S N 0.416 116.147 115.700 0.051 0.000 2.511 139 S HA 0.451 5.623 4.470 1.170 0.000 0.283 139 S C 0.141 174.794 174.600 0.089 0.000 1.078 139 S CA 0.009 58.249 58.200 0.066 0.000 0.994 139 S CB 1.414 64.613 63.200 -0.001 0.000 1.171 139 S HN 0.724 nan 8.310 nan 0.000 0.444 140 A N 3.548 126.428 122.820 0.100 0.000 2.123 140 A HA 0.095 5.117 4.320 1.170 0.000 0.214 140 A C 1.528 179.152 177.584 0.067 0.000 1.152 140 A CA 1.003 53.087 52.037 0.078 0.000 0.728 140 A CB -0.288 18.812 19.000 0.167 0.000 0.814 140 A HN 0.878 nan 8.150 nan 0.000 0.464 141 N N 0.001 118.774 118.700 0.122 0.000 2.235 141 N HA 0.142 5.584 4.740 1.170 0.000 0.209 141 N C -0.195 175.420 175.510 0.174 0.000 1.122 141 N CA -0.079 53.103 53.050 0.219 0.000 0.845 141 N CB 0.071 38.686 38.487 0.214 0.000 1.004 141 N HN 0.412 nan 8.380 nan 0.000 0.499 142 I N 1.306 121.860 120.570 -0.027 0.000 2.321 142 I HA 0.294 5.166 4.170 1.170 0.000 0.291 142 I C -0.831 175.140 176.117 -0.244 0.000 0.998 142 I CA -0.745 60.454 61.300 -0.168 0.000 1.227 142 I CB 0.524 38.484 38.000 -0.067 0.000 1.368 142 I HN -0.137 nan 8.210 nan 0.000 0.466 143 Y N 3.532 123.725 120.300 -0.178 0.000 2.536 143 Y HA 0.351 5.603 4.550 1.168 0.000 0.347 143 Y C 0.043 175.871 175.900 -0.120 0.000 1.000 143 Y CA -0.793 57.238 58.100 -0.115 0.000 1.051 143 Y CB 1.673 40.085 38.460 -0.080 0.000 1.259 143 Y HN 0.449 nan 8.280 nan 0.000 0.468 144 Q N 2.773 122.614 119.800 0.068 0.000 2.296 144 Q HA 0.205 5.247 4.340 1.170 0.000 0.257 144 Q C 0.485 176.516 176.000 0.050 0.000 0.942 144 Q CA -0.323 55.493 55.803 0.021 0.000 0.939 144 Q CB 0.904 29.630 28.738 -0.020 0.000 1.198 144 Q HN 0.734 nan 8.270 nan 0.000 0.429 145 K N 1.071 121.492 120.400 0.034 0.000 2.032 145 K HA -0.149 4.872 4.320 1.170 0.000 0.209 145 K C 1.766 178.373 176.600 0.012 0.000 1.048 145 K CA 1.808 58.108 56.287 0.021 0.000 0.927 145 K CB -0.039 32.473 32.500 0.019 0.000 0.712 145 K HN 0.684 nan 8.250 nan 0.000 0.441 146 S N 0.158 115.864 115.700 0.010 0.000 2.595 146 S HA -0.079 5.093 4.470 1.170 0.000 0.235 146 S C 1.619 176.220 174.600 0.001 0.000 0.974 146 S CA 1.414 59.615 58.200 0.003 0.000 0.942 146 S CB -0.332 62.868 63.200 0.000 0.000 0.766 146 S HN 0.447 nan 8.310 nan 0.000 0.536 147 T N -4.727 109.832 114.554 0.009 0.000 2.993 147 T HA 0.505 5.557 4.350 1.170 0.000 0.260 147 T C 1.464 176.181 174.700 0.028 0.000 0.939 147 T CA 0.562 62.668 62.100 0.009 0.000 0.886 147 T CB -0.160 68.707 68.868 -0.001 0.000 1.209 147 T HN 1.144 nan 8.240 nan 0.000 0.518 148 G N 1.766 110.595 108.800 0.049 0.000 2.179 148 G HA2 -0.213 4.448 3.960 1.170 0.000 0.257 148 G HA3 -0.213 4.448 3.960 1.170 0.000 0.257 148 G C -0.337 174.691 174.900 0.213 0.000 1.010 148 G CA 0.397 45.538 45.100 0.069 0.000 0.736 148 G HN 0.714 nan 8.290 nan 0.000 0.513 149 E N -0.425 119.896 120.200 0.202 0.000 2.244 149 E HA 0.481 5.532 4.350 1.170 0.000 0.266 149 E C 0.386 176.966 176.600 -0.033 0.000 0.914 149 E CA -1.123 55.360 56.400 0.139 0.000 0.794 149 E CB 1.550 31.254 29.700 0.006 0.000 1.210 149 E HN 0.289 nan 8.360 nan 0.000 0.414 150 R N 1.315 121.619 120.500 -0.327 0.000 2.590 150 R HA 0.095 5.137 4.340 1.170 0.000 0.274 150 R C 1.020 177.095 176.300 -0.375 0.000 1.061 150 R CA 0.101 55.836 56.100 -0.608 0.000 1.081 150 R CB 0.520 30.488 30.300 -0.553 0.000 0.984 150 R HN 0.468 nan 8.270 nan 0.000 0.448 151 L N 2.089 123.070 121.223 -0.402 0.000 2.529 151 L HA 0.174 5.215 4.340 1.170 0.000 0.223 151 L C -0.118 176.140 176.870 -1.020 0.000 1.113 151 L CA 0.582 55.037 54.840 -0.641 0.000 0.861 151 L CB 0.139 41.777 42.059 -0.702 0.000 1.012 151 L HN 0.449 nan 8.230 nan 0.000 0.461 152 F N -1.389 118.464 119.950 -0.161 0.000 2.675 152 F HA 0.386 5.622 4.527 1.182 0.000 0.324 152 F C 0.136 175.831 175.800 -0.175 0.000 1.106 152 F CA -1.238 56.682 58.000 -0.132 0.000 0.970 152 F CB 0.934 39.890 39.000 -0.073 0.000 1.385 152 F HN -0.378 nan 8.300 nan 0.000 0.489 153 K N 2.747 123.181 120.400 0.057 0.000 2.298 153 K HA 0.173 5.194 4.320 1.170 0.000 0.280 153 K C -1.846 174.701 176.600 -0.087 0.000 1.032 153 K CA -1.318 54.900 56.287 -0.115 0.000 0.958 153 K CB 0.872 33.294 32.500 -0.130 0.000 0.978 153 K HN 0.239 nan 8.250 nan 0.000 0.472 154 P HA -0.077 nan 4.420 nan 0.000 0.221 154 P C -0.597 176.802 177.300 0.164 0.000 1.155 154 P CA 1.115 64.191 63.100 -0.039 0.000 0.812 154 P CB 0.154 31.809 31.700 -0.074 0.000 0.801 155 W N -1.011 120.316 121.300 0.044 0.000 2.988 155 W HA 0.740 6.100 4.660 1.167 0.000 0.355 155 W C -2.246 174.281 176.519 0.013 0.000 1.233 155 W CA -1.436 55.938 57.345 0.047 0.000 1.176 155 W CB 0.450 29.932 29.460 0.036 0.000 1.477 155 W HN -0.027 nan 8.180 nan 0.000 0.582 156 A N 1.507 124.569 122.820 0.404 0.000 2.486 156 A HA 0.812 5.833 4.320 1.170 0.000 0.300 156 A C -1.887 175.670 177.584 -0.045 0.000 1.048 156 A CA -0.976 51.116 52.037 0.091 0.000 0.696 156 A CB 1.224 20.193 19.000 -0.051 0.000 1.278 156 A HN 0.775 nan 8.150 nan 0.000 0.405 157 L N 1.365 122.448 121.223 -0.234 0.000 2.325 157 L HA 0.714 5.755 4.340 1.170 0.000 0.278 157 L C -1.198 175.323 176.870 -0.583 0.000 1.023 157 L CA -0.377 54.324 54.840 -0.230 0.000 0.811 157 L CB 1.409 43.445 42.059 -0.037 0.000 1.249 157 L HN 0.688 nan 8.230 nan 0.000 0.431 158 F N 1.066 121.046 119.950 0.050 0.000 2.563 158 F HA 0.528 5.756 4.527 1.168 0.000 0.316 158 F C -0.112 175.692 175.800 0.006 0.000 1.076 158 F CA -0.917 57.104 58.000 0.035 0.000 0.921 158 F CB 1.988 41.007 39.000 0.031 0.000 1.209 158 F HN 0.192 nan 8.300 nan 0.000 0.462 159 K N 2.057 122.574 120.400 0.193 0.000 2.274 159 K HA 0.622 5.644 4.320 1.170 0.000 0.262 159 K C -1.105 175.556 176.600 0.101 0.000 0.961 159 K CA -0.673 55.676 56.287 0.102 0.000 0.833 159 K CB 0.979 33.521 32.500 0.070 0.000 1.102 159 K HN 0.360 nan 8.250 nan 0.000 0.436 160 R N 3.549 124.085 120.500 0.060 0.000 2.514 160 R HA 0.320 5.361 4.340 1.170 0.000 0.296 160 R C -0.170 176.173 176.300 0.071 0.000 1.012 160 R CA -0.565 55.569 56.100 0.056 0.000 0.897 160 R CB 1.354 31.671 30.300 0.029 0.000 1.184 160 R HN 0.892 nan 8.270 nan 0.000 0.440 161 Q N 0.812 120.670 119.800 0.097 0.000 1.802 161 Q HA -0.267 4.774 4.340 1.170 0.000 0.387 161 Q C 0.128 176.204 176.000 0.127 0.000 0.822 161 Q CA 2.247 58.134 55.803 0.140 0.000 0.840 161 Q CB -0.725 28.171 28.738 0.264 0.000 3.553 161 Q HN 0.820 nan 8.270 nan 0.000 0.735 162 D N 0.812 121.322 120.400 0.184 0.000 2.424 162 D HA 0.250 5.592 4.640 1.170 0.000 0.220 162 D C 0.271 176.587 176.300 0.028 0.000 1.150 162 D CA 0.080 54.149 54.000 0.114 0.000 0.831 162 D CB -0.096 40.794 40.800 0.151 0.000 0.981 162 D HN 0.208 nan 8.370 nan 0.000 0.500 163 L N 0.382 121.567 121.223 -0.063 0.000 2.379 163 L HA 0.378 5.420 4.340 1.170 0.000 0.269 163 L C 0.415 177.211 176.870 -0.123 0.000 1.084 163 L CA -0.799 53.909 54.840 -0.221 0.000 0.802 163 L CB 1.359 43.129 42.059 -0.482 0.000 1.175 163 L HN -0.180 nan 8.230 nan 0.000 0.448 164 K N 3.063 123.386 120.400 -0.129 0.000 2.307 164 K HA 0.614 5.635 4.320 1.170 0.000 0.263 164 K C -1.265 175.288 176.600 -0.078 0.000 0.973 164 K CA -0.396 55.853 56.287 -0.064 0.000 0.846 164 K CB 1.009 33.479 32.500 -0.051 0.000 1.100 164 K HN 0.500 nan 8.250 nan 0.000 0.438 165 I N 3.588 124.157 120.570 -0.002 0.000 2.436 165 I HA 0.376 5.248 4.170 1.170 0.000 0.289 165 I C -0.446 175.735 176.117 0.107 0.000 1.010 165 I CA -0.965 60.349 61.300 0.022 0.000 1.098 165 I CB 1.992 40.019 38.000 0.044 0.000 1.266 165 I HN 0.663 nan 8.210 nan 0.000 0.434 166 A N 6.462 129.302 122.820 0.033 0.000 2.292 166 A HA 0.782 5.803 4.320 1.170 0.000 0.319 166 A C -0.656 177.000 177.584 0.120 0.000 1.206 166 A CA -0.473 51.582 52.037 0.031 0.000 0.835 166 A CB 1.178 20.080 19.000 -0.164 0.000 1.164 166 A HN 0.462 nan 8.150 nan 0.000 0.505 167 V N 4.412 124.475 119.914 0.248 0.000 2.444 167 V HA 0.352 5.173 4.120 1.170 0.000 0.294 167 V C -0.243 176.021 176.094 0.283 0.000 1.022 167 V CA -0.147 62.310 62.300 0.263 0.000 0.850 167 V CB 1.186 33.232 31.823 0.372 0.000 0.992 167 V HN 0.778 nan 8.190 nan 0.000 0.426 168 I N 3.464 124.166 120.570 0.219 0.000 2.498 168 I HA 0.683 5.555 4.170 1.170 0.000 0.301 168 I C 0.836 177.075 176.117 0.203 0.000 0.984 168 I CA -0.239 61.210 61.300 0.249 0.000 1.204 168 I CB 1.798 39.912 38.000 0.191 0.000 1.362 168 I HN 0.695 nan 8.210 nan 0.000 0.471 169 G N 6.050 114.969 108.800 0.199 0.000 2.415 169 G HA2 0.769 5.431 3.960 1.170 0.000 0.327 169 G HA3 0.769 5.431 3.960 1.170 0.000 0.327 169 G C -1.132 173.856 174.900 0.146 0.000 1.182 169 G CA -0.423 44.773 45.100 0.160 0.000 0.924 169 G HN 0.420 nan 8.290 nan 0.000 0.470 170 L N 1.018 122.325 121.223 0.140 0.000 2.422 170 L HA 0.570 5.612 4.340 1.170 0.000 0.264 170 L C -0.356 176.609 176.870 0.157 0.000 0.984 170 L CA -0.780 54.145 54.840 0.142 0.000 0.819 170 L CB 2.978 45.113 42.059 0.126 0.000 1.330 170 L HN 0.448 nan 8.230 nan 0.000 0.410 171 T N -0.261 114.401 114.554 0.181 0.000 2.824 171 T HA 0.237 5.288 4.350 1.170 0.000 0.282 171 T C -0.090 174.699 174.700 0.148 0.000 0.993 171 T CA -0.449 61.776 62.100 0.209 0.000 0.967 171 T CB 1.785 70.839 68.868 0.309 0.000 0.960 171 T HN 0.598 nan 8.240 nan 0.000 0.441 172 T N 2.177 116.751 114.554 0.033 0.000 2.933 172 T HA -0.027 5.025 4.350 1.170 0.000 0.306 172 T C 0.985 175.609 174.700 -0.128 0.000 1.045 172 T CA -0.186 61.867 62.100 -0.078 0.000 1.143 172 T CB 0.025 68.737 68.868 -0.260 0.000 1.003 172 T HN 0.679 nan 8.240 nan 0.000 0.540 173 D N 2.741 123.097 120.400 -0.074 0.000 2.324 173 D HA 0.037 5.379 4.640 1.170 0.000 0.235 173 D C 0.791 176.954 176.300 -0.227 0.000 1.095 173 D CA -0.031 53.912 54.000 -0.094 0.000 0.871 173 D CB 0.073 40.893 40.800 0.034 0.000 0.906 173 D HN 0.486 nan 8.370 nan 0.000 0.522 174 D N 0.092 120.346 120.400 -0.244 0.000 2.348 174 D HA -0.029 5.313 4.640 1.170 0.000 0.211 174 D C 1.503 177.584 176.300 -0.366 0.000 0.998 174 D CA 0.459 54.336 54.000 -0.204 0.000 0.873 174 D CB 0.209 40.971 40.800 -0.064 0.000 0.925 174 D HN 0.098 nan 8.370 nan 0.000 0.524 175 T N 0.228 114.384 114.554 -0.664 0.000 2.624 175 T HA -0.228 4.824 4.350 1.170 0.000 0.268 175 T C 1.880 175.975 174.700 -1.008 0.000 1.041 175 T CA 1.784 63.324 62.100 -0.933 0.000 1.159 175 T CB -0.189 67.684 68.868 -1.658 0.000 0.863 175 T HN 0.217 nan 8.240 nan 0.000 0.434 176 A N 0.581 122.680 122.820 -1.202 0.000 2.119 176 A HA 0.073 5.095 4.320 1.170 0.000 0.216 176 A C 2.178 179.574 177.584 -0.313 0.000 1.152 176 A CA 0.973 52.456 52.037 -0.924 0.000 0.708 176 A CB -0.282 18.370 19.000 -0.581 0.000 0.805 176 A HN 0.397 nan 8.150 nan 0.000 0.460 177 K N -0.408 119.836 120.400 -0.261 0.000 2.296 177 K HA 0.095 5.117 4.320 1.170 0.000 0.200 177 K C 1.249 177.837 176.600 -0.019 0.000 1.048 177 K CA 1.308 57.531 56.287 -0.107 0.000 0.966 177 K CB -0.060 32.385 32.500 -0.091 0.000 0.754 177 K HN 0.784 nan 8.250 nan 0.000 0.466 178 I N -4.481 116.089 120.570 0.000 0.000 4.240 178 I HA 0.311 5.182 4.170 1.170 0.000 0.331 178 I C 0.590 176.868 176.117 0.269 0.000 1.381 178 I CA -0.639 60.750 61.300 0.148 0.000 1.136 178 I CB 0.901 38.959 38.000 0.096 0.000 1.137 178 I HN -0.180 nan 8.210 nan 0.000 0.411 179 G N 1.184 110.141 108.800 0.262 0.000 2.705 179 G HA2 0.260 4.922 3.960 1.170 0.000 0.299 179 G HA3 0.260 4.922 3.960 1.170 0.000 0.299 179 G C -1.103 174.172 174.900 0.625 0.000 1.315 179 G CA -0.779 44.600 45.100 0.464 0.000 1.045 179 G HN 0.224 nan 8.290 nan 0.000 0.517 180 N N 0.296 119.316 118.700 0.533 0.000 2.405 180 N HA 0.271 5.713 4.740 1.170 0.000 0.260 180 N C -1.459 174.042 175.510 -0.016 0.000 1.152 180 N CA -1.392 51.793 53.050 0.225 0.000 0.948 180 N CB 1.563 40.055 38.487 0.009 0.000 1.111 180 N HN -0.029 nan 8.380 nan 0.000 0.485 181 P HA -0.257 nan 4.420 nan 0.000 0.217 181 P C 0.818 178.048 177.300 -0.117 0.000 1.148 181 P CA 1.254 64.367 63.100 0.021 0.000 0.834 181 P CB 0.078 31.735 31.700 -0.072 0.000 0.783 182 E N -1.137 118.891 120.200 -0.286 0.000 2.160 182 E HA -0.244 4.808 4.350 1.170 0.000 0.195 182 E C 1.054 177.478 176.600 -0.293 0.000 0.991 182 E CA 1.307 57.522 56.400 -0.307 0.000 0.810 182 E CB -0.956 28.508 29.700 -0.393 0.000 0.742 182 E HN 0.277 nan 8.360 nan 0.000 0.466 183 Y N -0.747 119.329 120.300 -0.373 0.000 2.544 183 Y HA 0.098 5.346 4.550 1.164 0.000 0.286 183 Y C 0.867 176.442 175.900 -0.543 0.000 1.141 183 Y CA 0.178 57.971 58.100 -0.511 0.000 1.299 183 Y CB 0.013 38.046 38.460 -0.712 0.000 1.030 183 Y HN 0.076 nan 8.280 nan 0.000 0.543 184 F N -1.185 118.873 119.950 0.181 0.000 2.639 184 F HA 0.160 5.383 4.527 1.159 0.000 0.302 184 F C 1.962 177.803 175.800 0.069 0.000 1.097 184 F CA -0.191 57.885 58.000 0.127 0.000 1.294 184 F CB -1.101 37.983 39.000 0.139 0.000 1.027 184 F HN -0.051 nan 8.300 nan 0.000 0.550 185 T N -2.654 111.981 114.554 0.136 0.000 2.778 185 T HA -0.262 4.789 4.350 1.170 0.000 0.269 185 T C 1.184 175.933 174.700 0.082 0.000 1.050 185 T CA 2.034 64.185 62.100 0.086 0.000 1.137 185 T CB -0.163 68.727 68.868 0.036 0.000 0.860 185 T HN 0.168 nan 8.240 nan 0.000 0.468 186 D N -0.084 120.369 120.400 0.089 0.000 2.650 186 D HA 0.378 5.720 4.640 1.170 0.000 0.265 186 D C -0.662 175.678 176.300 0.067 0.000 1.339 186 D CA -0.500 53.537 54.000 0.063 0.000 0.816 186 D CB -0.068 40.754 40.800 0.037 0.000 1.091 186 D HN 0.465 nan 8.370 nan 0.000 0.483 187 I N 1.183 121.818 120.570 0.109 0.000 2.545 187 I HA 0.348 5.220 4.170 1.170 0.000 0.292 187 I C -0.451 175.671 176.117 0.008 0.000 1.040 187 I CA -0.907 60.424 61.300 0.051 0.000 1.068 187 I CB 2.302 40.371 38.000 0.116 0.000 1.251 187 I HN -0.023 nan 8.210 nan 0.000 0.424 188 E N 5.917 126.053 120.200 -0.106 0.000 2.266 188 E HA 0.458 5.510 4.350 1.170 0.000 0.268 188 E C -1.879 174.581 176.600 -0.232 0.000 0.879 188 E CA -0.619 55.740 56.400 -0.068 0.000 0.762 188 E CB 1.891 31.593 29.700 0.003 0.000 1.199 188 E HN 0.328 nan 8.360 nan 0.000 0.422 189 F N 2.755 122.679 119.950 -0.044 0.000 2.334 189 F HA 0.421 5.658 4.527 1.182 0.000 0.367 189 F C 0.757 176.560 175.800 0.004 0.000 1.115 189 F CA -0.694 57.290 58.000 -0.026 0.000 1.116 189 F CB 1.087 40.008 39.000 -0.131 0.000 1.230 189 F HN 0.257 nan 8.300 nan 0.000 0.484 190 R N 1.549 122.144 120.500 0.159 0.000 2.615 190 R HA 0.203 5.244 4.340 1.170 0.000 0.270 190 R C 0.310 176.675 176.300 0.109 0.000 1.081 190 R CA -0.929 55.230 56.100 0.097 0.000 1.154 190 R CB 0.720 31.055 30.300 0.058 0.000 1.063 190 R HN 0.474 nan 8.270 nan 0.000 0.519 191 K N 2.658 123.094 120.400 0.060 0.000 2.453 191 K HA -0.028 4.993 4.320 1.170 0.000 0.280 191 K C -1.796 174.845 176.600 0.069 0.000 1.045 191 K CA -1.068 55.248 56.287 0.048 0.000 1.059 191 K CB 0.649 33.160 32.500 0.018 0.000 0.901 191 K HN 0.226 nan 8.250 nan 0.000 0.475 192 P HA -0.191 nan 4.420 nan 0.000 0.215 192 P C 0.762 178.105 177.300 0.070 0.000 1.157 192 P CA 1.446 64.598 63.100 0.086 0.000 0.868 192 P CB 0.136 31.883 31.700 0.079 0.000 0.788 193 A N -0.076 122.771 122.820 0.046 0.000 1.908 193 A HA -0.243 4.778 4.320 1.170 0.000 0.218 193 A C 2.013 179.622 177.584 0.041 0.000 1.181 193 A CA 2.212 54.271 52.037 0.037 0.000 0.627 193 A CB -1.483 17.529 19.000 0.020 0.000 0.818 193 A HN 0.110 nan 8.150 nan 0.000 0.445 194 D N -0.869 119.554 120.400 0.039 0.000 2.117 194 D HA -0.111 5.231 4.640 1.170 0.000 0.198 194 D C 1.920 178.255 176.300 0.058 0.000 0.982 194 D CA 1.558 55.581 54.000 0.038 0.000 0.828 194 D CB -0.286 40.529 40.800 0.025 0.000 0.967 194 D HN 0.563 nan 8.370 nan 0.000 0.464 195 E N 0.993 121.243 120.200 0.083 0.000 2.077 195 E HA -0.093 4.959 4.350 1.170 0.000 0.193 195 E C 1.928 178.598 176.600 0.117 0.000 0.989 195 E CA 1.301 57.774 56.400 0.121 0.000 0.800 195 E CB -0.269 29.529 29.700 0.163 0.000 0.746 195 E HN 0.156 nan 8.360 nan 0.000 0.452 196 A N 0.782 123.660 122.820 0.097 0.000 1.908 196 A HA -0.253 4.769 4.320 1.170 0.000 0.218 196 A C 2.053 179.674 177.584 0.062 0.000 1.181 196 A CA 1.947 54.034 52.037 0.084 0.000 0.627 196 A CB -0.485 18.556 19.000 0.068 0.000 0.818 196 A HN 0.205 nan 8.150 nan 0.000 0.445 197 K N -0.429 120.001 120.400 0.050 0.000 2.032 197 K HA -0.108 4.914 4.320 1.170 0.000 0.209 197 K C 1.909 178.533 176.600 0.039 0.000 1.048 197 K CA 1.595 57.903 56.287 0.034 0.000 0.927 197 K CB -0.449 32.067 32.500 0.027 0.000 0.712 197 K HN 0.488 nan 8.250 nan 0.000 0.441 198 L N 0.500 121.758 121.223 0.058 0.000 1.989 198 L HA -0.220 4.822 4.340 1.170 0.000 0.211 198 L C 2.407 179.326 176.870 0.082 0.000 1.071 198 L CA 1.097 55.978 54.840 0.070 0.000 0.749 198 L CB -0.642 41.472 42.059 0.091 0.000 0.890 198 L HN 0.013 nan 8.230 nan 0.000 0.431 199 V N 0.198 120.180 119.914 0.113 0.000 2.287 199 V HA -0.305 4.517 4.120 1.170 0.000 0.248 199 V C 2.341 178.425 176.094 -0.018 0.000 1.053 199 V CA 1.914 64.289 62.300 0.124 0.000 1.027 199 V CB -0.383 31.568 31.823 0.212 0.000 0.646 199 V HN 0.325 nan 8.190 nan 0.000 0.447 200 I N -0.240 120.321 120.570 -0.015 0.000 2.286 200 I HA -0.326 4.546 4.170 1.170 0.000 0.248 200 I C 2.663 178.740 176.117 -0.067 0.000 1.115 200 I CA 1.964 63.229 61.300 -0.059 0.000 1.392 200 I CB -0.359 37.626 38.000 -0.024 0.000 1.065 200 I HN 0.428 nan 8.210 nan 0.000 0.418 201 Q N 1.141 120.923 119.800 -0.029 0.000 2.050 201 Q HA -0.291 4.751 4.340 1.170 0.000 0.202 201 Q C 2.168 178.146 176.000 -0.037 0.000 0.980 201 Q CA 2.009 57.799 55.803 -0.023 0.000 0.840 201 Q CB -0.113 28.625 28.738 0.002 0.000 0.898 201 Q HN 0.487 nan 8.270 nan 0.000 0.424 202 E N -0.002 120.181 120.200 -0.028 0.000 2.118 202 E HA -0.204 4.848 4.350 1.170 0.000 0.195 202 E C 2.062 178.584 176.600 -0.130 0.000 0.992 202 E CA 1.105 57.491 56.400 -0.024 0.000 0.804 202 E CB -0.089 29.653 29.700 0.069 0.000 0.741 202 E HN 0.452 nan 8.360 nan 0.000 0.458 203 L N 0.359 121.419 121.223 -0.270 0.000 2.072 203 L HA -0.177 4.864 4.340 1.170 0.000 0.205 203 L C 2.665 179.409 176.870 -0.209 0.000 1.079 203 L CA 1.196 55.802 54.840 -0.391 0.000 0.752 203 L CB -0.295 41.448 42.059 -0.527 0.000 0.906 203 L HN 0.200 nan 8.230 nan 0.000 0.436 204 Q N -0.597 119.120 119.800 -0.138 0.000 2.291 204 Q HA -0.225 4.817 4.340 1.170 0.000 0.205 204 Q C 2.033 177.999 176.000 -0.057 0.000 0.970 204 Q CA 1.198 56.951 55.803 -0.082 0.000 0.876 204 Q CB 0.023 28.729 28.738 -0.054 0.000 0.935 204 Q HN 0.608 nan 8.270 nan 0.000 0.455 205 Q N -0.874 118.894 119.800 -0.052 0.000 2.297 205 Q HA -0.038 5.004 4.340 1.170 0.000 0.203 205 Q C 2.033 178.020 176.000 -0.022 0.000 0.931 205 Q CA 1.513 57.300 55.803 -0.028 0.000 0.885 205 Q CB 0.538 29.268 28.738 -0.013 0.000 0.991 205 Q HN 0.424 nan 8.270 nan 0.000 0.498 206 T N -1.946 112.590 114.554 -0.031 0.000 3.021 206 T HA 0.096 5.148 4.350 1.170 0.000 0.245 206 T C 1.563 176.251 174.700 -0.020 0.000 1.028 206 T CA 0.305 62.400 62.100 -0.008 0.000 1.139 206 T CB 0.183 69.070 68.868 0.032 0.000 0.884 206 T HN -0.042 nan 8.240 nan 0.000 0.457 207 E N 1.215 121.374 120.200 -0.068 0.000 2.340 207 E HA 0.181 5.233 4.350 1.170 0.000 0.198 207 E C 0.243 176.799 176.600 -0.072 0.000 0.961 207 E CA 0.094 56.450 56.400 -0.074 0.000 0.905 207 E CB 0.100 29.714 29.700 -0.143 0.000 0.884 207 E HN 0.538 nan 8.360 nan 0.000 0.491 208 K N 1.385 121.737 120.400 -0.080 0.000 3.148 208 K HA -0.128 4.894 4.320 1.170 0.000 0.267 208 K C -2.354 174.215 176.600 -0.052 0.000 0.996 208 K CA 0.313 56.567 56.287 -0.054 0.000 0.737 208 K CB -1.369 31.113 32.500 -0.031 0.000 1.308 208 K HN 0.244 nan 8.250 nan 0.000 0.470 209 P HA -0.020 nan 4.420 nan 0.000 0.269 209 P C 0.098 177.370 177.300 -0.047 0.000 1.215 209 P CA 0.081 63.134 63.100 -0.079 0.000 0.780 209 P CB 0.613 32.244 31.700 -0.115 0.000 0.898 210 D N 0.689 121.046 120.400 -0.071 0.000 2.234 210 D HA 0.085 5.426 4.640 1.170 0.000 0.205 210 D C 0.724 176.995 176.300 -0.048 0.000 0.962 210 D CA 1.281 55.247 54.000 -0.058 0.000 0.855 210 D CB 0.369 40.989 40.800 -0.300 0.000 0.951 210 D HN 0.373 nan 8.370 nan 0.000 0.500 211 I N 0.761 121.265 120.570 -0.110 0.000 2.656 211 I HA 0.300 5.172 4.170 1.170 0.000 0.292 211 I C -0.864 175.209 176.117 -0.074 0.000 1.144 211 I CA -0.583 60.664 61.300 -0.088 0.000 1.038 211 I CB 3.044 40.941 38.000 -0.171 0.000 1.244 211 I HN -0.320 nan 8.210 nan 0.000 0.420 212 I N 6.414 126.949 120.570 -0.058 0.000 2.498 212 I HA 0.542 5.414 4.170 1.170 0.000 0.290 212 I C -0.796 175.304 176.117 -0.029 0.000 1.032 212 I CA -0.523 60.750 61.300 -0.045 0.000 1.073 212 I CB 2.089 40.058 38.000 -0.051 0.000 1.251 212 I HN 0.347 nan 8.210 nan 0.000 0.426 213 I N 4.481 125.050 120.570 -0.000 0.000 2.689 213 I HA 0.658 5.530 4.170 1.170 0.000 0.299 213 I C -0.264 175.887 176.117 0.057 0.000 1.059 213 I CA -0.676 60.633 61.300 0.015 0.000 1.055 213 I CB 2.336 40.338 38.000 0.004 0.000 1.243 213 I HN 0.606 nan 8.210 nan 0.000 0.425 214 A N 4.132 126.988 122.820 0.060 0.000 2.318 214 A HA 0.872 5.894 4.320 1.170 0.000 0.317 214 A C -0.557 177.079 177.584 0.087 0.000 1.159 214 A CA -0.547 51.541 52.037 0.084 0.000 0.799 214 A CB 1.249 20.294 19.000 0.075 0.000 1.194 214 A HN 0.757 nan 8.150 nan 0.000 0.479 215 A N 2.342 125.230 122.820 0.114 0.000 2.260 215 A HA 0.778 5.800 4.320 1.170 0.000 0.314 215 A C 0.277 177.938 177.584 0.129 0.000 1.257 215 A CA 0.169 52.278 52.037 0.120 0.000 0.871 215 A CB 0.247 19.334 19.000 0.146 0.000 1.166 215 A HN 1.717 nan 8.150 nan 0.000 0.522 216 T N -0.528 114.100 114.554 0.123 0.000 2.903 216 T HA 0.531 5.583 4.350 1.170 0.000 0.299 216 T C -0.897 173.895 174.700 0.154 0.000 1.093 216 T CA -0.477 61.701 62.100 0.129 0.000 1.002 216 T CB 1.386 70.307 68.868 0.089 0.000 1.127 216 T HN 0.639 nan 8.240 nan 0.000 0.488 217 H N 2.077 121.194 119.070 0.078 0.000 2.360 217 H HA 0.611 5.785 4.556 1.030 0.000 0.233 217 H C 0.323 175.656 175.328 0.009 0.000 1.473 217 H CA -0.580 55.514 56.048 0.077 0.000 1.352 217 H CB 0.017 29.820 29.762 0.068 0.000 1.493 217 H HN 0.683 nan 8.280 nan 0.000 0.533 218 M N 0.948 120.493 119.600 -0.091 0.000 2.279 218 M HA 0.315 5.497 4.480 1.170 0.000 0.278 218 M C 0.426 176.772 176.300 0.076 0.000 1.142 218 M CA 0.636 55.924 55.300 -0.021 0.000 1.119 218 M CB 1.409 34.026 32.600 0.027 0.000 1.741 218 M HN 0.597 nan 8.290 nan 0.000 0.601 219 G N 0.985 109.765 108.800 -0.032 0.000 2.784 219 G HA2 -0.136 4.525 3.960 1.170 0.000 0.686 219 G HA3 -0.136 4.525 3.960 1.170 0.000 0.686 219 G C -1.417 173.197 174.900 -0.477 0.000 1.156 219 G CA -0.880 44.072 45.100 -0.247 0.000 0.757 219 G HN 0.463 nan 8.290 nan 0.000 0.642 220 H N 1.599 120.298 119.070 -0.619 0.000 2.504 220 H HA 0.639 5.893 4.556 1.164 0.000 0.322 220 H C -1.100 173.863 175.328 -0.609 0.000 1.055 220 H CA -0.421 55.353 56.048 -0.458 0.000 1.231 220 H CB 0.861 30.479 29.762 -0.240 0.000 1.417 220 H HN 0.438 nan 8.280 nan 0.000 0.472 221 Y N 2.755 122.862 120.300 -0.322 0.000 2.350 221 Y HA 0.129 5.376 4.550 1.163 0.000 0.338 221 Y C 0.182 175.957 175.900 -0.209 0.000 0.961 221 Y CA -1.189 56.835 58.100 -0.126 0.000 1.100 221 Y CB 0.995 39.432 38.460 -0.039 0.000 1.179 221 Y HN 0.564 nan 8.280 nan 0.000 0.454 222 D N 2.721 123.189 120.400 0.113 0.000 2.586 222 D HA -0.100 5.242 4.640 1.170 0.000 0.234 222 D C 0.873 177.191 176.300 0.030 0.000 1.132 222 D CA 1.128 55.187 54.000 0.098 0.000 0.860 222 D CB 0.160 41.020 40.800 0.100 0.000 1.159 222 D HN 0.703 nan 8.370 nan 0.000 0.490 223 N N 1.632 120.335 118.700 0.006 0.000 2.714 223 N HA -0.250 5.191 4.740 1.170 0.000 0.250 223 N C 0.832 176.333 175.510 -0.015 0.000 1.117 223 N CA 1.885 54.931 53.050 -0.008 0.000 0.719 223 N CB -0.989 37.496 38.487 -0.003 0.000 1.081 223 N HN 0.772 nan 8.380 nan 0.000 0.557 224 G N -0.964 107.828 108.800 -0.014 0.000 2.168 224 G HA2 -0.335 4.326 3.960 1.170 0.000 0.257 224 G HA3 -0.335 4.326 3.960 1.170 0.000 0.257 224 G C -0.194 174.718 174.900 0.019 0.000 0.997 224 G CA 0.480 45.608 45.100 0.047 0.000 0.708 224 G HN 0.668 nan 8.290 nan 0.000 0.520 225 E N 0.475 120.661 120.200 -0.024 0.000 1.979 225 E HA 0.290 5.341 4.350 1.170 0.000 0.285 225 E C 1.334 177.798 176.600 -0.227 0.000 1.188 225 E CA 0.086 56.391 56.400 -0.158 0.000 1.214 225 E CB -0.190 29.456 29.700 -0.090 0.000 1.210 225 E HN 0.863 nan 8.360 nan 0.000 0.477 226 H N 0.662 119.600 119.070 -0.218 0.000 2.546 226 H HA 0.140 5.397 4.556 1.168 0.000 0.277 226 H C 1.311 176.347 175.328 -0.487 0.000 1.004 226 H CA 0.331 55.991 56.048 -0.646 0.000 1.231 226 H CB 0.014 29.476 29.762 -0.500 0.000 1.382 226 H HN 0.444 nan 8.280 nan 0.000 0.580 227 G N 0.336 108.842 108.800 -0.491 0.000 2.611 227 G HA2 -0.432 4.230 3.960 1.170 0.000 0.301 227 G HA3 -0.432 4.230 3.960 1.170 0.000 0.301 227 G C 1.443 176.306 174.900 -0.062 0.000 1.233 227 G CA 0.891 45.843 45.100 -0.246 0.000 0.993 227 G HN 0.482 nan 8.290 nan 0.000 0.553 228 S N 1.826 117.492 115.700 -0.056 0.000 2.515 228 S HA 0.058 5.230 4.470 1.170 0.000 0.231 228 S C 1.061 175.659 174.600 -0.003 0.000 0.987 228 S CA 0.557 58.748 58.200 -0.014 0.000 0.936 228 S CB -0.273 62.909 63.200 -0.029 0.000 0.766 228 S HN 0.554 nan 8.310 nan 0.000 0.528 229 N N 2.006 120.680 118.700 -0.044 0.000 2.503 229 N HA 0.341 5.782 4.740 1.170 0.000 0.267 229 N C -0.036 175.425 175.510 -0.081 0.000 1.214 229 N CA 0.004 53.017 53.050 -0.061 0.000 0.959 229 N CB 0.617 38.994 38.487 -0.183 0.000 1.142 229 N HN 0.196 nan 8.380 nan 0.000 0.455 230 A N 2.249 125.030 122.820 -0.064 0.000 2.520 230 A HA 0.215 5.237 4.320 1.170 0.000 0.235 230 A C -1.986 175.447 177.584 -0.252 0.000 1.065 230 A CA -0.683 51.266 52.037 -0.147 0.000 0.764 230 A CB -0.566 18.392 19.000 -0.071 0.000 1.002 230 A HN 0.423 nan 8.150 nan 0.000 0.502 231 P HA 0.197 nan 4.420 nan 0.000 0.265 231 P C 0.616 177.893 177.300 -0.040 0.000 1.187 231 P CA 0.889 63.706 63.100 -0.471 0.000 0.766 231 P CB 0.768 32.239 31.700 -0.381 0.000 0.820 232 G N 1.393 110.279 108.800 0.142 0.000 3.135 232 G HA2 0.124 4.786 3.960 1.170 0.000 0.159 232 G HA3 0.124 4.786 3.960 1.170 0.000 0.159 232 G C 0.399 175.334 174.900 0.058 0.000 1.244 232 G CA -0.297 44.895 45.100 0.153 0.000 0.965 232 G HN 0.291 nan 8.290 nan 0.000 0.599 233 D N -0.545 119.858 120.400 0.005 0.000 2.123 233 D HA -0.132 5.210 4.640 1.170 0.000 0.196 233 D C 2.711 178.999 176.300 -0.019 0.000 0.992 233 D CA 1.029 55.026 54.000 -0.005 0.000 0.833 233 D CB -0.316 40.484 40.800 0.000 0.000 0.954 233 D HN 0.042 nan 8.370 nan 0.000 0.455 234 V N 0.936 120.804 119.914 -0.076 0.000 2.295 234 V HA -0.219 4.603 4.120 1.170 0.000 0.246 234 V C 2.471 178.558 176.094 -0.012 0.000 1.049 234 V CA 1.761 64.017 62.300 -0.073 0.000 1.024 234 V CB -0.439 31.290 31.823 -0.156 0.000 0.648 234 V HN 0.175 nan 8.190 nan 0.000 0.447 235 E N -0.434 119.783 120.200 0.029 0.000 2.106 235 E HA -0.248 4.804 4.350 1.170 0.000 0.192 235 E C 2.211 178.823 176.600 0.021 0.000 0.984 235 E CA 1.476 57.902 56.400 0.042 0.000 0.806 235 E CB -0.125 29.627 29.700 0.087 0.000 0.750 235 E HN 0.587 nan 8.360 nan 0.000 0.458 236 M N 0.091 119.702 119.600 0.018 0.000 2.099 236 M HA -0.139 5.042 4.480 1.170 0.000 0.262 236 M C 2.239 178.545 176.300 0.010 0.000 1.067 236 M CA 1.865 57.175 55.300 0.016 0.000 1.124 236 M CB -0.101 32.513 32.600 0.023 0.000 1.353 236 M HN 0.184 nan 8.290 nan 0.000 0.410 237 A N 0.687 123.510 122.820 0.004 0.000 1.940 237 A HA -0.212 4.810 4.320 1.170 0.000 0.219 237 A C 2.075 179.650 177.584 -0.014 0.000 1.176 237 A CA 2.000 54.033 52.037 -0.006 0.000 0.631 237 A CB -0.743 18.249 19.000 -0.013 0.000 0.814 237 A HN 0.635 nan 8.150 nan 0.000 0.446 238 R N -0.883 119.609 120.500 -0.013 0.000 2.189 238 R HA 0.076 5.117 4.340 1.170 0.000 0.218 238 R C 2.126 178.421 176.300 -0.009 0.000 1.074 238 R CA 0.901 56.992 56.100 -0.015 0.000 0.991 238 R CB -0.246 30.047 30.300 -0.012 0.000 0.883 238 R HN 0.505 nan 8.270 nan 0.000 0.457 239 A N 0.546 123.365 122.820 -0.002 0.000 2.132 239 A HA 0.161 5.183 4.320 1.170 0.000 0.213 239 A C 0.921 178.505 177.584 0.001 0.000 1.154 239 A CA 0.124 52.162 52.037 0.001 0.000 0.753 239 A CB 0.112 19.116 19.000 0.007 0.000 0.826 239 A HN 0.052 nan 8.150 nan 0.000 0.469 240 L N -0.070 121.153 121.223 -0.000 0.000 2.468 240 L HA 0.295 5.337 4.340 1.170 0.000 0.254 240 L C -2.313 174.553 176.870 -0.007 0.000 1.171 240 L CA -2.224 52.616 54.840 -0.000 0.000 0.809 240 L CB 0.193 42.253 42.059 0.002 0.000 1.155 240 L HN -0.024 nan 8.230 nan 0.000 0.473 241 P HA 0.051 nan 4.420 nan 0.000 0.268 241 P C -0.871 176.418 177.300 -0.018 0.000 1.205 241 P CA -0.272 62.821 63.100 -0.011 0.000 0.771 241 P CB 0.603 32.298 31.700 -0.009 0.000 0.858 242 A N 3.359 126.165 122.820 -0.023 0.000 2.566 242 A HA 0.358 5.380 4.320 1.170 0.000 0.245 242 A C 1.569 179.135 177.584 -0.031 0.000 1.056 242 A CA 0.691 52.708 52.037 -0.033 0.000 0.757 242 A CB -1.455 17.524 19.000 -0.036 0.000 0.979 242 A HN 0.899 nan 8.150 nan 0.000 0.508 243 G N 1.994 110.770 108.800 -0.040 0.000 2.233 243 G HA2 -0.306 4.355 3.960 1.170 0.000 0.270 243 G HA3 -0.306 4.355 3.960 1.170 0.000 0.270 243 G C 1.111 176.004 174.900 -0.011 0.000 1.011 243 G CA 1.397 46.479 45.100 -0.029 0.000 0.762 243 G HN 2.106 nan 8.290 nan 0.000 0.511 244 S N -1.462 114.230 115.700 -0.012 0.000 2.474 244 S HA 0.320 5.491 4.470 1.170 0.000 0.235 244 S C 0.931 175.528 174.600 -0.005 0.000 0.997 244 S CA 0.804 58.999 58.200 -0.008 0.000 0.949 244 S CB 0.242 63.436 63.200 -0.009 0.000 0.766 244 S HN 0.592 nan 8.310 nan 0.000 0.517 245 L N 0.262 121.486 121.223 0.002 0.000 2.365 245 L HA 0.647 5.688 4.340 1.170 0.000 0.273 245 L C 1.082 177.968 176.870 0.026 0.000 1.000 245 L CA -0.446 54.399 54.840 0.009 0.000 0.819 245 L CB 1.783 43.855 42.059 0.021 0.000 1.284 245 L HN 0.101 nan 8.230 nan 0.000 0.418 246 A N 3.810 126.634 122.820 0.007 0.000 1.929 246 A HA 0.110 5.132 4.320 1.170 0.000 0.216 246 A C 0.620 178.309 177.584 0.176 0.000 1.176 246 A CA 1.195 53.251 52.037 0.031 0.000 0.628 246 A CB 0.220 19.103 19.000 -0.194 0.000 0.816 246 A HN 0.714 nan 8.150 nan 0.000 0.444 247 M N -1.415 118.250 119.600 0.107 0.000 2.534 247 M HA 0.542 5.724 4.480 1.170 0.000 0.280 247 M C -2.387 173.967 176.300 0.090 0.000 1.217 247 M CA -0.571 54.839 55.300 0.184 0.000 0.893 247 M CB 1.596 34.346 32.600 0.250 0.000 1.730 247 M HN 0.046 nan 8.290 nan 0.000 0.483 248 I N 3.312 123.931 120.570 0.080 0.000 2.355 248 I HA 0.377 5.249 4.170 1.170 0.000 0.288 248 I C -0.880 175.234 176.117 -0.006 0.000 0.999 248 I CA -0.876 60.450 61.300 0.043 0.000 1.163 248 I CB 1.856 39.884 38.000 0.046 0.000 1.316 248 I HN 0.340 nan 8.210 nan 0.000 0.454 249 V N 6.555 126.457 119.914 -0.020 0.000 2.334 249 V HA 0.471 5.293 4.120 1.170 0.000 0.267 249 V C 0.803 176.901 176.094 0.007 0.000 1.040 249 V CA -0.143 62.099 62.300 -0.097 0.000 0.866 249 V CB 0.775 32.557 31.823 -0.069 0.000 1.019 249 V HN 0.906 nan 8.190 nan 0.000 0.468 250 G N 3.019 111.825 108.800 0.009 0.000 2.828 250 G HA2 0.900 5.562 3.960 1.170 0.000 0.244 250 G HA3 0.900 5.562 3.960 1.170 0.000 0.244 250 G C -0.009 174.944 174.900 0.088 0.000 1.365 250 G CA -0.116 45.015 45.100 0.051 0.000 1.041 250 G HN 1.097 nan 8.290 nan 0.000 0.560 251 G N -3.490 105.331 108.800 0.035 0.000 2.435 251 G HA2 0.487 5.148 3.960 1.170 0.000 0.296 251 G HA3 0.487 5.148 3.960 1.170 0.000 0.296 251 G C 0.035 174.865 174.900 -0.116 0.000 1.240 251 G CA 1.042 46.162 45.100 0.033 0.000 0.872 251 G HN 1.647 nan 8.290 nan 0.000 0.480 252 H N -1.132 117.714 119.070 -0.374 0.000 4.919 252 H HA -0.332 4.878 4.556 1.089 0.000 0.068 252 H C 2.287 177.594 175.328 -0.035 0.000 0.578 252 H CA 3.991 59.803 56.048 -0.393 0.000 1.013 252 H CB -1.422 27.900 29.762 -0.733 0.000 0.454 252 H HN 1.206 nan 8.280 nan 0.000 0.774 253 S N 1.123 116.716 115.700 -0.179 0.000 2.481 253 S HA -0.004 5.168 4.470 1.170 0.000 0.231 253 S C 0.807 175.363 174.600 -0.074 0.000 0.996 253 S CA 0.987 59.075 58.200 -0.186 0.000 0.942 253 S CB -0.018 63.020 63.200 -0.270 0.000 0.768 253 S HN 0.703 nan 8.310 nan 0.000 0.520 254 Q N 1.457 121.249 119.800 -0.013 0.000 2.455 254 Q HA -0.117 4.925 4.340 1.170 0.000 0.343 254 Q C -1.444 174.563 176.000 0.013 0.000 1.458 254 Q CA 0.720 56.565 55.803 0.069 0.000 0.923 254 Q CB -1.418 27.380 28.738 0.099 0.000 1.149 254 Q HN 0.655 nan 8.270 nan 0.000 0.357 255 D N 0.777 121.124 120.400 -0.088 0.000 2.732 255 D HA 0.393 5.734 4.640 1.170 0.000 0.229 255 D C -2.656 173.473 176.300 -0.286 0.000 1.152 255 D CA -1.528 52.306 54.000 -0.277 0.000 0.854 255 D CB 2.148 42.814 40.800 -0.224 0.000 1.590 255 D HN -0.070 nan 8.370 nan 0.000 0.468 256 P HA 0.142 nan 4.420 nan 0.000 0.292 256 P C -0.101 176.932 177.300 -0.445 0.000 1.326 256 P CA -0.465 62.371 63.100 -0.440 0.000 0.787 256 P CB 1.035 32.356 31.700 -0.632 0.000 0.903 257 V N 5.055 124.744 119.914 -0.374 0.000 2.326 257 V HA 0.075 4.896 4.120 1.170 0.000 0.249 257 V C 0.258 176.108 176.094 -0.406 0.000 1.114 257 V CA 0.284 62.321 62.300 -0.439 0.000 1.028 257 V CB -0.605 30.933 31.823 -0.475 0.000 1.170 257 V HN 0.634 nan 8.190 nan 0.000 0.494 258 c N 6.747 125.107 118.600 -0.399 0.000 2.346 258 c HA 0.572 5.844 4.570 1.170 0.000 0.326 258 c C 0.165 174.143 174.090 -0.187 0.000 1.224 258 c CA -1.187 54.951 56.329 -0.318 0.000 1.408 258 c CB 0.924 43.129 42.510 -0.510 0.000 2.089 258 c HN 0.641 nan 8.230 nan 0.000 0.456 259 M N 2.465 121.991 119.600 -0.124 0.000 2.185 259 M HA 0.281 5.463 4.480 1.170 0.000 0.357 259 M C 0.994 177.280 176.300 -0.023 0.000 1.260 259 M CA -0.367 54.894 55.300 -0.065 0.000 1.124 259 M CB 0.352 32.929 32.600 -0.038 0.000 1.600 259 M HN 0.825 nan 8.290 nan 0.000 0.467 260 A N 2.479 125.293 122.820 -0.011 0.000 1.997 260 A HA 0.616 5.637 4.320 1.170 0.000 0.212 260 A C 0.889 178.477 177.584 0.006 0.000 1.178 260 A CA 1.080 53.120 52.037 0.005 0.000 0.698 260 A CB 0.215 19.220 19.000 0.007 0.000 0.842 260 A HN 0.863 nan 8.150 nan 0.000 0.458 261 A N -1.087 121.735 122.820 0.004 0.000 2.581 261 A HA 0.562 5.583 4.320 1.170 0.000 0.290 261 A C -0.760 176.828 177.584 0.006 0.000 1.119 261 A CA -0.449 51.592 52.037 0.005 0.000 0.670 261 A CB 0.137 19.140 19.000 0.005 0.000 1.280 261 A HN 0.174 nan 8.150 nan 0.000 0.425 262 E N 1.050 121.252 120.200 0.003 0.000 2.480 262 E HA 0.069 5.121 4.350 1.170 0.000 0.258 262 E C -0.163 176.442 176.600 0.009 0.000 0.984 262 E CA 0.563 56.964 56.400 0.002 0.000 0.930 262 E CB -0.022 29.675 29.700 -0.006 0.000 0.936 262 E HN 0.533 nan 8.360 nan 0.000 0.466 263 N N 2.843 121.555 118.700 0.020 0.000 2.708 263 N HA -0.173 5.268 4.740 1.170 0.000 0.251 263 N C -1.297 174.242 175.510 0.049 0.000 1.123 263 N CA 1.075 54.147 53.050 0.038 0.000 0.739 263 N CB -0.418 38.080 38.487 0.018 0.000 1.113 263 N HN 0.438 nan 8.380 nan 0.000 0.561 264 K N 0.997 121.420 120.400 0.039 0.000 2.613 264 K HA 0.287 5.308 4.320 1.170 0.000 0.248 264 K C 0.180 176.789 176.600 0.015 0.000 0.959 264 K CA -0.390 55.918 56.287 0.034 0.000 0.855 264 K CB 1.879 34.391 32.500 0.019 0.000 1.143 264 K HN 0.050 nan 8.250 nan 0.000 0.437 265 K N 1.812 122.219 120.400 0.012 0.000 2.355 265 K HA 0.088 5.109 4.320 1.170 0.000 0.270 265 K C 0.376 176.957 176.600 -0.032 0.000 1.003 265 K CA -0.053 56.202 56.287 -0.054 0.000 0.957 265 K CB 0.717 33.163 32.500 -0.089 0.000 0.939 265 K HN 0.385 nan 8.250 nan 0.000 0.482 266 Q N 1.100 120.877 119.800 -0.038 0.000 2.361 266 Q HA 0.071 5.112 4.340 1.170 0.000 0.276 266 Q C -0.425 175.577 176.000 0.002 0.000 1.022 266 Q CA -0.135 55.672 55.803 0.006 0.000 0.898 266 Q CB 0.950 29.727 28.738 0.066 0.000 1.246 266 Q HN 0.243 nan 8.270 nan 0.000 0.410 267 V N 3.035 122.955 119.914 0.010 0.000 2.539 267 V HA 0.034 4.856 4.120 1.170 0.000 0.292 267 V C -0.181 175.923 176.094 0.016 0.000 1.045 267 V CA -0.291 62.012 62.300 0.005 0.000 0.945 267 V CB 1.572 33.397 31.823 0.003 0.000 0.993 267 V HN 0.866 nan 8.190 nan 0.000 0.464 268 D N 2.290 122.699 120.400 0.014 0.000 2.697 268 D HA -0.235 5.106 4.640 1.170 0.000 0.238 268 D C -0.341 175.975 176.300 0.026 0.000 1.152 268 D CA 0.717 54.728 54.000 0.018 0.000 0.666 268 D CB -0.822 39.979 40.800 0.002 0.000 1.037 268 D HN 0.605 nan 8.370 nan 0.000 0.423 269 Y N -0.036 120.222 120.300 -0.069 0.000 2.702 269 Y HA 0.186 5.438 4.550 1.169 0.000 0.336 269 Y C 0.005 175.875 175.900 -0.050 0.000 1.235 269 Y CA -0.002 58.051 58.100 -0.077 0.000 1.492 269 Y CB 0.670 39.053 38.460 -0.128 0.000 1.308 269 Y HN -0.034 nan 8.280 nan 0.000 0.589 270 V N 8.925 128.271 119.914 -0.946 0.000 2.370 270 V HA 0.305 5.127 4.120 1.170 0.000 0.283 270 V C -2.126 173.358 176.094 -1.016 0.000 1.023 270 V CA -2.229 59.639 62.300 -0.720 0.000 0.857 270 V CB 1.181 32.766 31.823 -0.397 0.000 0.985 270 V HN 0.749 nan 8.190 nan 0.000 0.443 271 P HA 0.144 nan 4.420 nan 0.000 0.265 271 P C 1.025 178.007 177.300 -0.531 0.000 1.187 271 P CA 1.466 64.224 63.100 -0.571 0.000 0.766 271 P CB 0.512 31.636 31.700 -0.960 0.000 0.820 272 G N 0.956 109.657 108.800 -0.165 0.000 2.184 272 G HA2 -0.221 4.441 3.960 1.170 0.000 0.264 272 G HA3 -0.221 4.441 3.960 1.170 0.000 0.264 272 G C 0.347 175.210 174.900 -0.063 0.000 0.975 272 G CA 0.518 45.578 45.100 -0.067 0.000 0.642 272 G HN 0.829 nan 8.290 nan 0.000 0.536 273 T N -1.605 112.874 114.554 -0.125 0.000 2.936 273 T HA 0.708 5.760 4.350 1.170 0.000 0.282 273 T C -2.390 172.361 174.700 0.085 0.000 1.003 273 T CA -1.602 60.460 62.100 -0.065 0.000 1.005 273 T CB 2.256 71.025 68.868 -0.165 0.000 1.097 273 T HN 0.032 nan 8.240 nan 0.000 0.532 274 P HA 0.335 nan 4.420 nan 0.000 0.269 274 P C -0.949 176.451 177.300 0.167 0.000 1.209 274 P CA -0.520 62.636 63.100 0.093 0.000 0.776 274 P CB 0.284 32.015 31.700 0.052 0.000 0.876 275 c N 4.018 122.675 118.600 0.096 0.000 2.383 275 c HA 0.408 5.680 4.570 1.170 0.000 0.330 275 c C -0.263 173.863 174.090 0.059 0.000 1.168 275 c CA -0.710 55.632 56.329 0.022 0.000 1.374 275 c CB -0.500 41.954 42.510 -0.094 0.000 2.014 275 c HN 0.568 nan 8.230 nan 0.000 0.439 276 K N 8.055 128.447 120.400 -0.014 0.000 2.264 276 K HA 0.465 5.486 4.320 1.170 0.000 0.277 276 K C -2.181 174.353 176.600 -0.112 0.000 1.067 276 K CA -1.308 54.964 56.287 -0.025 0.000 0.900 276 K CB 1.135 33.644 32.500 0.014 0.000 1.124 276 K HN 0.542 nan 8.250 nan 0.000 0.469 277 P HA 0.005 nan 4.420 nan 0.000 0.272 277 P C -0.649 176.648 177.300 -0.005 0.000 1.240 277 P CA -0.274 62.649 63.100 -0.295 0.000 0.791 277 P CB 0.643 31.954 31.700 -0.648 0.000 0.978 278 D N -0.177 120.206 120.400 -0.029 0.000 2.344 278 D HA 0.168 5.509 4.640 1.170 0.000 0.244 278 D C -0.547 175.796 176.300 0.072 0.000 1.134 278 D CA 0.189 54.213 54.000 0.041 0.000 0.930 278 D CB 0.513 41.376 40.800 0.105 0.000 1.175 278 D HN 0.260 nan 8.370 nan 0.000 0.437 279 Q N 1.658 121.415 119.800 -0.072 0.000 2.263 279 Q HA 0.290 5.332 4.340 1.170 0.000 0.266 279 Q C -1.659 174.212 176.000 -0.214 0.000 1.002 279 Q CA -0.791 54.825 55.803 -0.310 0.000 0.790 279 Q CB 1.167 29.422 28.738 -0.806 0.000 1.272 279 Q HN 0.291 nan 8.270 nan 0.000 0.435 280 Q N 2.833 122.528 119.800 -0.174 0.000 2.304 280 Q HA 0.246 5.288 4.340 1.170 0.000 0.270 280 Q C -0.806 175.122 176.000 -0.119 0.000 1.035 280 Q CA -0.541 55.194 55.803 -0.115 0.000 0.781 280 Q CB 1.764 30.467 28.738 -0.058 0.000 1.261 280 Q HN 0.896 nan 8.270 nan 0.000 0.444 281 N N 1.430 120.064 118.700 -0.110 0.000 2.727 281 N HA -0.247 5.195 4.740 1.170 0.000 0.249 281 N C 0.571 176.011 175.510 -0.117 0.000 1.048 281 N CA 1.867 54.862 53.050 -0.092 0.000 0.714 281 N CB -1.012 37.439 38.487 -0.060 0.000 0.959 281 N HN 1.081 nan 8.380 nan 0.000 0.544 282 G N -1.320 107.372 108.800 -0.181 0.000 2.155 282 G HA2 -0.293 4.369 3.960 1.170 0.000 0.257 282 G HA3 -0.293 4.369 3.960 1.170 0.000 0.257 282 G C 0.141 174.899 174.900 -0.236 0.000 0.983 282 G CA 0.579 45.549 45.100 -0.217 0.000 0.676 282 G HN 0.602 nan 8.290 nan 0.000 0.528 283 I N -0.323 120.114 120.570 -0.220 0.000 2.389 283 I HA 0.412 5.284 4.170 1.170 0.000 0.288 283 I C 0.238 176.278 176.117 -0.129 0.000 0.999 283 I CA -1.177 60.050 61.300 -0.122 0.000 1.129 283 I CB 0.924 38.903 38.000 -0.036 0.000 1.288 283 I HN 0.113 nan 8.210 nan 0.000 0.444 284 W N 6.904 128.219 121.300 0.026 0.000 2.190 284 W HA 0.419 5.779 4.660 1.166 0.000 0.330 284 W C -0.143 176.352 176.519 -0.041 0.000 1.299 284 W CA -0.103 57.234 57.345 -0.013 0.000 1.215 284 W CB 0.426 29.899 29.460 0.021 0.000 1.147 284 W HN 0.215 nan 8.180 nan 0.000 0.563 285 I N 4.587 125.261 120.570 0.175 0.000 2.436 285 I HA 0.429 5.300 4.170 1.170 0.000 0.289 285 I C -0.210 175.878 176.117 -0.048 0.000 1.010 285 I CA -1.218 60.126 61.300 0.073 0.000 1.098 285 I CB 1.047 39.121 38.000 0.124 0.000 1.266 285 I HN 0.173 nan 8.210 nan 0.000 0.434 286 V N 2.835 122.678 119.914 -0.118 0.000 3.074 286 V HA 0.756 5.578 4.120 1.170 0.000 0.314 286 V C -1.005 175.035 176.094 -0.090 0.000 1.117 286 V CA -0.483 61.693 62.300 -0.208 0.000 1.014 286 V CB 2.002 33.617 31.823 -0.347 0.000 1.057 286 V HN 0.908 nan 8.190 nan 0.000 0.438 287 Q N 1.234 121.064 119.800 0.050 0.000 2.438 287 Q HA 0.707 5.748 4.340 1.170 0.000 0.272 287 Q C -0.975 175.121 176.000 0.159 0.000 0.994 287 Q CA -0.125 55.757 55.803 0.131 0.000 0.887 287 Q CB 2.216 30.951 28.738 -0.004 0.000 1.432 287 Q HN 1.405 nan 8.270 nan 0.000 0.392 288 A N 3.042 125.969 122.820 0.178 0.000 2.827 288 A HA 0.284 5.306 4.320 1.170 0.000 0.300 288 A C 0.311 178.010 177.584 0.191 0.000 1.237 288 A CA 0.783 52.859 52.037 0.066 0.000 0.964 288 A CB -0.720 18.260 19.000 -0.033 0.000 1.143 288 A HN 1.129 nan 8.150 nan 0.000 0.554 289 H N 0.297 119.364 119.070 -0.006 0.000 1.456 289 H HA -0.305 4.946 4.556 1.159 0.000 0.090 289 H C 0.319 175.618 175.328 -0.048 0.000 0.611 289 H CA 2.112 58.152 56.048 -0.013 0.000 1.901 289 H CB -0.863 28.959 29.762 0.099 0.000 2.256 289 H HN 0.719 nan 8.280 nan 0.000 0.961 290 E N -1.297 118.870 120.200 -0.055 0.000 2.411 290 E HA 0.108 5.160 4.350 1.170 0.000 0.279 290 E C -0.945 175.492 176.600 -0.270 0.000 1.132 290 E CA -0.198 56.070 56.400 -0.220 0.000 0.876 290 E CB 0.374 29.707 29.700 -0.612 0.000 1.335 290 E HN 0.479 nan 8.360 nan 0.000 0.436 291 W N 0.278 121.374 121.300 -0.340 0.000 4.973 291 W HA -0.190 5.131 4.660 1.100 0.000 0.350 291 W C 1.098 177.238 176.519 -0.632 0.000 1.280 291 W CA 2.012 58.949 57.345 -0.680 0.000 0.854 291 W CB -2.395 26.285 29.460 -1.300 0.000 2.367 291 W HN 1.620 nan 8.180 nan 0.000 1.511 292 G N -1.090 107.673 108.800 -0.061 0.000 2.168 292 G HA2 -0.438 4.224 3.960 1.170 0.000 0.257 292 G HA3 -0.438 4.224 3.960 1.170 0.000 0.257 292 G C 1.386 176.245 174.900 -0.069 0.000 0.997 292 G CA 0.827 45.935 45.100 0.012 0.000 0.708 292 G HN 0.441 nan 8.290 nan 0.000 0.520 293 K N -1.558 118.718 120.400 -0.206 0.000 2.209 293 K HA 0.048 5.070 4.320 1.170 0.000 0.204 293 K C 0.416 176.779 176.600 -0.396 0.000 1.048 293 K CA 1.191 57.304 56.287 -0.290 0.000 0.940 293 K CB 0.034 32.252 32.500 -0.470 0.000 0.729 293 K HN 0.598 nan 8.250 nan 0.000 0.451 294 Y N -1.662 118.633 120.300 -0.009 0.000 2.588 294 Y HA 0.347 5.594 4.550 1.162 0.000 0.343 294 Y C -0.685 175.173 175.900 -0.070 0.000 1.065 294 Y CA -1.287 56.796 58.100 -0.028 0.000 1.038 294 Y CB 1.747 40.184 38.460 -0.038 0.000 1.297 294 Y HN -0.451 nan 8.280 nan 0.000 0.467 295 V N 1.921 121.876 119.914 0.069 0.000 2.378 295 V HA 0.612 5.434 4.120 1.170 0.000 0.288 295 V C 0.239 176.218 176.094 -0.192 0.000 1.016 295 V CA -0.788 61.468 62.300 -0.073 0.000 0.840 295 V CB 1.279 33.062 31.823 -0.068 0.000 0.994 295 V HN 0.934 nan 8.190 nan 0.000 0.431 296 G N 3.836 112.366 108.800 -0.450 0.000 2.432 296 G HA2 0.524 5.185 3.960 1.170 0.000 0.257 296 G HA3 0.524 5.185 3.960 1.170 0.000 0.257 296 G C -0.310 174.387 174.900 -0.339 0.000 1.238 296 G CA -0.411 44.358 45.100 -0.552 0.000 0.838 296 G HN 0.677 nan 8.290 nan 0.000 0.547 297 R N 1.372 121.616 120.500 -0.426 0.000 2.473 297 R HA 0.548 5.590 4.340 1.170 0.000 0.303 297 R C -0.654 175.459 176.300 -0.311 0.000 1.002 297 R CA -0.602 55.335 56.100 -0.273 0.000 0.884 297 R CB 1.128 31.276 30.300 -0.253 0.000 1.173 297 R HN 0.587 nan 8.270 nan 0.000 0.464 298 A N 4.346 127.151 122.820 -0.026 0.000 2.256 298 A HA 0.331 5.352 4.320 1.170 0.000 0.317 298 A C -1.008 176.504 177.584 -0.119 0.000 1.318 298 A CA -0.743 51.274 52.037 -0.032 0.000 0.894 298 A CB 0.689 19.762 19.000 0.122 0.000 1.165 298 A HN 0.712 nan 8.150 nan 0.000 0.525 299 D N 2.490 122.743 120.400 -0.244 0.000 2.317 299 D HA 0.485 5.827 4.640 1.170 0.000 0.234 299 D C -0.771 175.377 176.300 -0.253 0.000 1.112 299 D CA 0.643 54.555 54.000 -0.147 0.000 0.840 299 D CB 0.840 41.568 40.800 -0.120 0.000 1.078 299 D HN 0.345 nan 8.370 nan 0.000 0.486 300 F N 0.677 120.618 119.950 -0.015 0.000 2.541 300 F HA 0.369 5.596 4.527 1.167 0.000 0.331 300 F C 0.810 176.640 175.800 0.050 0.000 1.057 300 F CA -0.720 57.286 58.000 0.009 0.000 0.975 300 F CB 1.751 40.771 39.000 0.033 0.000 1.246 300 F HN 0.035 nan 8.300 nan 0.000 0.484 301 E N 1.211 121.600 120.200 0.316 0.000 2.263 301 E HA 0.268 5.320 4.350 1.170 0.000 0.268 301 E C -1.847 174.910 176.600 0.261 0.000 0.884 301 E CA -0.689 55.854 56.400 0.237 0.000 0.766 301 E CB 2.642 32.426 29.700 0.140 0.000 1.196 301 E HN 0.396 nan 8.360 nan 0.000 0.416 302 F N 3.213 123.223 119.950 0.100 0.000 2.469 302 F HA 0.576 5.804 4.527 1.169 0.000 0.332 302 F C -0.692 175.113 175.800 0.008 0.000 1.103 302 F CA -0.554 57.441 58.000 -0.008 0.000 0.979 302 F CB 1.087 40.002 39.000 -0.141 0.000 1.137 302 F HN 0.336 nan 8.300 nan 0.000 0.463 303 R N 4.957 125.079 120.500 -0.630 0.000 2.523 303 R HA 0.236 5.278 4.340 1.170 0.000 0.278 303 R C -0.980 174.914 176.300 -0.677 0.000 1.150 303 R CA -0.508 55.355 56.100 -0.396 0.000 0.987 303 R CB 0.620 30.846 30.300 -0.124 0.000 1.232 303 R HN 0.823 nan 8.270 nan 0.000 0.424 304 N N 2.913 121.204 118.700 -0.681 0.000 2.714 304 N HA -0.219 5.223 4.740 1.170 0.000 0.252 304 N C 0.613 175.780 175.510 -0.572 0.000 1.014 304 N CA 1.907 54.653 53.050 -0.507 0.000 0.735 304 N CB -0.957 37.474 38.487 -0.093 0.000 0.924 304 N HN 1.115 nan 8.380 nan 0.000 0.540 305 G N -0.750 107.367 108.800 -1.137 0.000 2.205 305 G HA2 -0.365 4.297 3.960 1.170 0.000 0.261 305 G HA3 -0.365 4.297 3.960 1.170 0.000 0.261 305 G C -0.148 174.384 174.900 -0.612 0.000 0.980 305 G CA 0.657 45.390 45.100 -0.612 0.000 0.632 305 G HN 0.682 nan 8.290 nan 0.000 0.533 306 E N 0.649 120.405 120.200 -0.740 0.000 2.146 306 E HA 0.562 5.614 4.350 1.170 0.000 0.282 306 E C 0.250 176.647 176.600 -0.339 0.000 0.989 306 E CA -0.810 55.357 56.400 -0.387 0.000 0.799 306 E CB 0.221 29.776 29.700 -0.241 0.000 1.088 306 E HN 0.081 nan 8.360 nan 0.000 0.397 307 M N 4.485 124.042 119.600 -0.072 0.000 2.055 307 M HA 0.264 5.446 4.480 1.170 0.000 0.347 307 M C -0.800 175.669 176.300 0.282 0.000 1.123 307 M CA -0.236 55.142 55.300 0.128 0.000 1.035 307 M CB 0.977 33.644 32.600 0.112 0.000 1.484 307 M HN 0.373 nan 8.290 nan 0.000 0.428 308 K N 3.777 124.360 120.400 0.305 0.000 2.235 308 K HA 0.441 5.463 4.320 1.170 0.000 0.266 308 K C -0.487 176.276 176.600 0.272 0.000 0.980 308 K CA -0.437 56.023 56.287 0.288 0.000 0.849 308 K CB 2.427 35.013 32.500 0.143 0.000 1.098 308 K HN 0.653 nan 8.250 nan 0.000 0.445 309 M N 4.540 124.183 119.600 0.071 0.000 2.146 309 M HA 0.011 5.193 4.480 1.170 0.000 0.352 309 M C 0.761 176.845 176.300 -0.360 0.000 1.343 309 M CA -0.165 54.725 55.300 -0.683 0.000 1.115 309 M CB 0.727 32.494 32.600 -1.388 0.000 1.657 309 M HN 0.551 nan 8.290 nan 0.000 0.471 310 V N 2.057 121.792 119.914 -0.300 0.000 3.471 310 V HA 0.417 5.239 4.120 1.170 0.000 0.258 310 V C 0.239 176.229 176.094 -0.173 0.000 1.192 310 V CA 0.298 62.504 62.300 -0.157 0.000 1.116 310 V CB -0.272 31.508 31.823 -0.072 0.000 0.792 310 V HN 0.859 nan 8.190 nan 0.000 0.459 311 N N -0.837 117.714 118.700 -0.248 0.000 2.598 311 N HA 0.471 5.912 4.740 1.170 0.000 0.263 311 N C -2.270 173.113 175.510 -0.213 0.000 1.254 311 N CA -0.286 52.650 53.050 -0.191 0.000 0.863 311 N CB 2.861 41.263 38.487 -0.143 0.000 1.586 311 N HN 0.308 nan 8.380 nan 0.000 0.491 312 Y N 1.051 121.184 120.300 -0.278 0.000 2.513 312 Y HA 0.408 5.658 4.550 1.166 0.000 0.340 312 Y C -1.470 174.325 175.900 -0.174 0.000 1.055 312 Y CA -0.395 57.543 58.100 -0.270 0.000 1.020 312 Y CB 1.463 39.712 38.460 -0.352 0.000 1.301 312 Y HN 0.580 nan 8.280 nan 0.000 0.453 313 Q N 4.872 124.063 119.800 -1.014 0.000 2.578 313 Q HA 0.579 5.620 4.340 1.170 0.000 0.284 313 Q C -2.388 173.198 176.000 -0.690 0.000 0.960 313 Q CA -1.155 54.299 55.803 -0.582 0.000 0.809 313 Q CB 2.451 31.015 28.738 -0.290 0.000 1.462 313 Q HN 0.723 nan 8.270 nan 0.000 0.392 314 L N 2.364 123.377 121.223 -0.351 0.000 2.287 314 L HA 0.530 5.572 4.340 1.170 0.000 0.287 314 L C -0.703 176.144 176.870 -0.038 0.000 1.022 314 L CA -0.838 53.835 54.840 -0.277 0.000 0.814 314 L CB 1.283 43.056 42.059 -0.476 0.000 1.217 314 L HN 0.587 nan 8.230 nan 0.000 0.420 315 I N 5.724 126.300 120.570 0.010 0.000 2.301 315 I HA 0.240 5.111 4.170 1.170 0.000 0.292 315 I C -2.071 174.152 176.117 0.177 0.000 1.046 315 I CA -1.875 59.463 61.300 0.063 0.000 1.282 315 I CB 0.993 38.981 38.000 -0.020 0.000 1.409 315 I HN 0.277 nan 8.210 nan 0.000 0.484 316 P HA 0.022 nan 4.420 nan 0.000 0.268 316 P C -0.507 176.790 177.300 -0.005 0.000 1.205 316 P CA -0.110 63.008 63.100 0.030 0.000 0.771 316 P CB 0.643 32.350 31.700 0.013 0.000 0.858 317 V N 4.474 124.359 119.914 -0.049 0.000 2.240 317 V HA 0.156 4.978 4.120 1.170 0.000 0.265 317 V C 0.402 176.502 176.094 0.010 0.000 1.073 317 V CA -0.392 61.911 62.300 0.005 0.000 0.857 317 V CB -0.733 31.116 31.823 0.043 0.000 1.114 317 V HN 0.656 nan 8.190 nan 0.000 0.469 318 N N 2.274 120.978 118.700 0.006 0.000 2.721 318 N HA -0.176 5.265 4.740 1.170 0.000 0.249 318 N C -0.109 175.408 175.510 0.010 0.000 1.072 318 N CA 0.703 53.753 53.050 -0.000 0.000 0.710 318 N CB -0.814 37.653 38.487 -0.034 0.000 0.993 318 N HN 0.601 nan 8.380 nan 0.000 0.547 319 L N -0.175 121.078 121.223 0.050 0.000 2.452 319 L HA 0.226 5.268 4.340 1.170 0.000 0.267 319 L C 0.967 177.958 176.870 0.201 0.000 1.188 319 L CA 0.304 55.209 54.840 0.107 0.000 0.821 319 L CB 0.565 42.660 42.059 0.059 0.000 1.102 319 L HN -0.028 nan 8.230 nan 0.000 0.470 320 K N 1.722 122.193 120.400 0.119 0.000 2.395 320 K HA 0.517 5.539 4.320 1.170 0.000 0.247 320 K C -1.184 175.293 176.600 -0.205 0.000 0.973 320 K CA -0.997 55.227 56.287 -0.105 0.000 0.828 320 K CB 2.691 35.117 32.500 -0.124 0.000 1.272 320 K HN 0.473 nan 8.250 nan 0.000 0.439 321 K N 0.765 120.850 120.400 -0.524 0.000 2.306 321 K HA 0.493 5.515 4.320 1.170 0.000 0.236 321 K C -0.908 175.507 176.600 -0.307 0.000 1.013 321 K CA -1.085 54.944 56.287 -0.430 0.000 0.857 321 K CB 1.751 33.837 32.500 -0.690 0.000 1.214 321 K HN 0.238 nan 8.250 nan 0.000 0.449 322 K N 0.965 121.227 120.400 -0.230 0.000 2.138 322 K HA 0.387 5.408 4.320 1.170 0.000 0.263 322 K C -0.703 175.764 176.600 -0.222 0.000 0.965 322 K CA -0.932 55.229 56.287 -0.210 0.000 0.868 322 K CB 1.942 34.341 32.500 -0.169 0.000 1.083 322 K HN 0.571 nan 8.250 nan 0.000 0.443 323 V N -1.232 118.530 119.914 -0.253 0.000 2.914 323 V HA 0.637 5.459 4.120 1.170 0.000 0.314 323 V C -0.661 175.215 176.094 -0.362 0.000 1.084 323 V CA -0.602 61.496 62.300 -0.338 0.000 0.963 323 V CB 2.021 33.570 31.823 -0.457 0.000 1.025 323 V HN 0.659 nan 8.190 nan 0.000 0.432 324 T N 3.220 117.550 114.554 -0.374 0.000 2.812 324 T HA 0.552 5.604 4.350 1.170 0.000 0.282 324 T C -1.018 173.511 174.700 -0.285 0.000 0.990 324 T CA -0.007 61.933 62.100 -0.266 0.000 0.960 324 T CB 1.016 69.811 68.868 -0.121 0.000 0.948 324 T HN 0.760 nan 8.240 nan 0.000 0.438 325 W N 2.219 123.500 121.300 -0.032 0.000 2.381 325 W HA 0.318 5.680 4.660 1.170 0.000 0.329 325 W C 1.787 178.294 176.519 -0.021 0.000 1.157 325 W CA -0.873 56.456 57.345 -0.026 0.000 1.240 325 W CB 0.677 30.122 29.460 -0.025 0.000 1.199 325 W HN 0.836 nan 8.180 nan 0.000 0.579 326 E N -0.091 120.256 120.200 0.245 0.000 2.130 326 E HA -0.372 4.679 4.350 1.170 0.000 0.196 326 E C 1.449 178.117 176.600 0.114 0.000 0.998 326 E CA 1.702 58.180 56.400 0.130 0.000 0.806 326 E CB -0.349 29.414 29.700 0.106 0.000 0.738 326 E HN 0.565 nan 8.360 nan 0.000 0.459 327 D N 0.856 121.339 120.400 0.138 0.000 2.362 327 D HA -0.182 5.160 4.640 1.170 0.000 0.215 327 D C 1.439 177.783 176.300 0.074 0.000 0.978 327 D CA 1.881 55.925 54.000 0.073 0.000 0.921 327 D CB -0.199 40.616 40.800 0.025 0.000 0.895 327 D HN 0.497 nan 8.370 nan 0.000 0.494 328 G N 0.703 109.566 108.800 0.105 0.000 2.213 328 G HA2 -0.288 4.373 3.960 1.170 0.000 0.236 328 G HA3 -0.288 4.373 3.960 1.170 0.000 0.236 328 G C 0.408 175.365 174.900 0.096 0.000 0.991 328 G CA 0.399 45.545 45.100 0.076 0.000 0.629 328 G HN 0.549 nan 8.290 nan 0.000 0.517 329 K N 0.998 121.489 120.400 0.150 0.000 2.270 329 K HA 0.567 5.588 4.320 1.170 0.000 0.276 329 K C -0.341 176.409 176.600 0.249 0.000 1.023 329 K CA 0.380 56.778 56.287 0.186 0.000 0.955 329 K CB 0.831 33.441 32.500 0.182 0.000 0.975 329 K HN 0.180 nan 8.250 nan 0.000 0.471 330 S N 2.342 118.133 115.700 0.153 0.000 2.536 330 S HA 0.343 5.514 4.470 1.170 0.000 0.287 330 S C -1.727 172.912 174.600 0.065 0.000 1.101 330 S CA -0.766 57.468 58.200 0.058 0.000 0.950 330 S CB 1.004 64.200 63.200 -0.007 0.000 1.056 330 S HN 0.739 nan 8.310 nan 0.000 0.481 331 E N 2.628 122.836 120.200 0.013 0.000 2.429 331 E HA 0.539 5.591 4.350 1.170 0.000 0.276 331 E C -1.317 175.233 176.600 -0.082 0.000 0.953 331 E CA -1.236 55.173 56.400 0.015 0.000 0.787 331 E CB 1.317 31.095 29.700 0.131 0.000 1.307 331 E HN 0.485 nan 8.360 nan 0.000 0.458 332 R N 0.869 121.313 120.500 -0.094 0.000 2.312 332 R HA 0.513 5.555 4.340 1.170 0.000 0.311 332 R C -0.884 175.340 176.300 -0.127 0.000 1.004 332 R CA -0.663 55.345 56.100 -0.154 0.000 0.902 332 R CB 1.705 31.887 30.300 -0.195 0.000 1.073 332 R HN 0.310 nan 8.270 nan 0.000 0.457 333 V N 4.871 124.673 119.914 -0.186 0.000 2.604 333 V HA 0.310 5.132 4.120 1.170 0.000 0.305 333 V C 0.171 176.124 176.094 -0.235 0.000 1.043 333 V CA -0.980 61.215 62.300 -0.176 0.000 0.888 333 V CB 1.978 33.687 31.823 -0.190 0.000 0.995 333 V HN 0.613 nan 8.190 nan 0.000 0.429 334 L N 3.057 124.191 121.223 -0.149 0.000 2.461 334 L HA 0.133 5.175 4.340 1.170 0.000 0.272 334 L C 0.790 177.573 176.870 -0.145 0.000 1.197 334 L CA 0.268 55.040 54.840 -0.113 0.000 0.836 334 L CB 0.230 42.266 42.059 -0.038 0.000 1.105 334 L HN 0.668 nan 8.230 nan 0.000 0.477 335 Y N 0.124 120.398 120.300 -0.044 0.000 2.337 335 Y HA -0.062 5.190 4.550 1.170 0.000 0.293 335 Y C 1.460 177.343 175.900 -0.029 0.000 1.123 335 Y CA 0.816 58.892 58.100 -0.040 0.000 1.201 335 Y CB 0.151 38.591 38.460 -0.033 0.000 1.011 335 Y HN 0.700 nan 8.280 nan 0.000 0.545 336 T N -3.677 110.956 114.554 0.132 0.000 2.865 336 T HA 0.489 5.541 4.350 1.170 0.000 0.294 336 T C -2.968 171.752 174.700 0.033 0.000 1.119 336 T CA -2.522 59.619 62.100 0.069 0.000 1.007 336 T CB 1.740 70.647 68.868 0.066 0.000 1.225 336 T HN -0.393 nan 8.240 nan 0.000 0.515 337 P HA 0.124 nan 4.420 nan 0.000 0.263 337 P C -0.127 177.174 177.300 0.002 0.000 1.175 337 P CA 0.029 63.132 63.100 0.005 0.000 0.761 337 P CB 0.199 31.900 31.700 0.001 0.000 0.794 338 E N 3.028 123.225 120.200 -0.005 0.000 2.452 338 E HA 0.013 5.065 4.350 1.170 0.000 0.261 338 E C -0.680 175.913 176.600 -0.012 0.000 0.987 338 E CA -0.037 56.356 56.400 -0.010 0.000 0.926 338 E CB 0.148 29.839 29.700 -0.016 0.000 0.934 338 E HN 0.315 nan 8.360 nan 0.000 0.452 339 I N 3.950 124.511 120.570 -0.016 0.000 2.321 339 I HA 0.284 5.156 4.170 1.170 0.000 0.291 339 I C 0.303 176.404 176.117 -0.027 0.000 0.998 339 I CA -0.647 60.642 61.300 -0.018 0.000 1.227 339 I CB 1.482 39.473 38.000 -0.014 0.000 1.368 339 I HN 0.595 nan 8.210 nan 0.000 0.466 340 A N 6.093 128.898 122.820 -0.025 0.000 2.445 340 A HA 0.204 5.225 4.320 1.170 0.000 0.242 340 A C 0.148 177.709 177.584 -0.039 0.000 1.075 340 A CA -0.243 51.776 52.037 -0.030 0.000 0.777 340 A CB 0.095 19.082 19.000 -0.022 0.000 1.013 340 A HN 0.732 nan 8.150 nan 0.000 0.493 341 E N 1.879 122.046 120.200 -0.055 0.000 2.259 341 E HA 0.009 5.060 4.350 1.170 0.000 0.281 341 E C -0.120 176.455 176.600 -0.043 0.000 1.037 341 E CA -0.407 55.951 56.400 -0.070 0.000 0.854 341 E CB 0.613 30.238 29.700 -0.125 0.000 1.051 341 E HN 0.681 nan 8.360 nan 0.000 0.409 342 N N 3.109 121.793 118.700 -0.028 0.000 2.440 342 N HA -0.121 5.321 4.740 1.170 0.000 0.265 342 N C 0.722 176.233 175.510 0.002 0.000 1.239 342 N CA 0.181 53.227 53.050 -0.007 0.000 0.909 342 N CB 1.035 39.525 38.487 0.005 0.000 1.066 342 N HN 0.430 nan 8.380 nan 0.000 0.474 343 Q N 2.987 122.793 119.800 0.009 0.000 2.119 343 Q HA -0.196 4.846 4.340 1.170 0.000 0.201 343 Q C 1.888 177.911 176.000 0.039 0.000 0.972 343 Q CA 1.687 57.503 55.803 0.022 0.000 0.847 343 Q CB -0.181 28.569 28.738 0.020 0.000 0.903 343 Q HN 0.807 nan 8.270 nan 0.000 0.433 344 Q N -0.998 118.824 119.800 0.037 0.000 2.124 344 Q HA -0.209 4.833 4.340 1.170 0.000 0.202 344 Q C 1.901 177.940 176.000 0.066 0.000 0.977 344 Q CA 1.802 57.634 55.803 0.047 0.000 0.850 344 Q CB -0.121 28.641 28.738 0.040 0.000 0.901 344 Q HN 0.433 nan 8.270 nan 0.000 0.429 345 M N 0.085 119.723 119.600 0.064 0.000 2.132 345 M HA -0.108 5.073 4.480 1.170 0.000 0.263 345 M C 1.659 178.037 176.300 0.131 0.000 1.065 345 M CA 1.252 56.606 55.300 0.090 0.000 1.122 345 M CB -0.144 32.498 32.600 0.070 0.000 1.365 345 M HN 0.271 nan 8.290 nan 0.000 0.411 346 I N -0.287 120.343 120.570 0.099 0.000 2.264 346 I HA -0.255 4.617 4.170 1.170 0.000 0.248 346 I C 2.226 178.475 176.117 0.220 0.000 1.111 346 I CA 1.302 62.697 61.300 0.159 0.000 1.382 346 I CB -1.647 36.403 38.000 0.083 0.000 1.060 346 I HN 0.309 nan 8.210 nan 0.000 0.418 347 S N 0.798 116.581 115.700 0.138 0.000 2.368 347 S HA -0.128 5.043 4.470 1.170 0.000 0.224 347 S C 1.948 176.615 174.600 0.111 0.000 1.029 347 S CA 0.875 59.141 58.200 0.109 0.000 0.988 347 S CB -0.357 62.884 63.200 0.068 0.000 0.838 347 S HN 0.372 nan 8.310 nan 0.000 0.462 348 L N 1.529 122.830 121.223 0.130 0.000 2.093 348 L HA 0.072 5.113 4.340 1.170 0.000 0.208 348 L C 1.748 178.759 176.870 0.234 0.000 1.085 348 L CA 1.702 56.629 54.840 0.145 0.000 0.755 348 L CB -0.405 41.736 42.059 0.137 0.000 0.904 348 L HN 0.272 nan 8.230 nan 0.000 0.435 349 L N -1.908 119.499 121.223 0.307 0.000 2.307 349 L HA 0.019 5.061 4.340 1.170 0.000 0.211 349 L C 2.397 179.487 176.870 0.366 0.000 1.099 349 L CA 0.548 55.645 54.840 0.429 0.000 0.816 349 L CB -0.559 41.865 42.059 0.608 0.000 0.952 349 L HN 0.114 nan 8.230 nan 0.000 0.455 350 S N 0.691 116.581 115.700 0.316 0.000 2.380 350 S HA -0.131 5.041 4.470 1.170 0.000 0.229 350 S C -0.476 174.080 174.600 -0.074 0.000 1.043 350 S CA 1.746 59.996 58.200 0.083 0.000 1.038 350 S CB -1.017 62.268 63.200 0.142 0.000 0.872 350 S HN 0.285 nan 8.310 nan 0.000 0.456 351 P HA -0.055 nan 4.420 nan 0.000 0.216 351 P C 0.900 177.997 177.300 -0.337 0.000 1.150 351 P CA 1.014 63.940 63.100 -0.290 0.000 0.837 351 P CB -0.084 31.348 31.700 -0.447 0.000 0.786 352 F N -0.593 119.269 119.950 -0.146 0.000 2.163 352 F HA -0.115 5.117 4.527 1.176 0.000 0.297 352 F C 2.652 178.387 175.800 -0.110 0.000 1.094 352 F CA 1.159 59.044 58.000 -0.192 0.000 1.290 352 F CB -1.345 37.413 39.000 -0.404 0.000 1.017 352 F HN -0.118 nan 8.300 nan 0.000 0.483 353 Q N 0.803 120.656 119.800 0.089 0.000 2.135 353 Q HA -0.175 4.867 4.340 1.170 0.000 0.204 353 Q C 1.398 177.286 176.000 -0.186 0.000 0.981 353 Q CA 1.894 57.648 55.803 -0.082 0.000 0.856 353 Q CB -0.438 27.863 28.738 -0.727 0.000 0.902 353 Q HN 0.259 nan 8.270 nan 0.000 0.425 354 N N -0.073 118.522 118.700 -0.175 0.000 2.280 354 N HA -0.002 5.440 4.740 1.170 0.000 0.192 354 N C -0.425 175.032 175.510 -0.088 0.000 1.109 354 N CA 0.052 53.018 53.050 -0.141 0.000 0.855 354 N CB 0.219 38.624 38.487 -0.137 0.000 0.974 354 N HN 0.073 nan 8.380 nan 0.000 0.482 355 K N 0.937 121.296 120.400 -0.069 0.000 2.419 355 K HA 0.130 5.152 4.320 1.170 0.000 0.282 355 K C 0.983 177.571 176.600 -0.020 0.000 1.056 355 K CA 0.670 56.929 56.287 -0.047 0.000 1.035 355 K CB -0.288 32.194 32.500 -0.030 0.000 0.921 355 K HN 0.250 nan 8.250 nan 0.000 0.472 356 G N 3.672 112.460 108.800 -0.020 0.000 2.179 356 G HA2 -0.387 4.275 3.960 1.170 0.000 0.257 356 G HA3 -0.387 4.275 3.960 1.170 0.000 0.257 356 G C 0.893 175.789 174.900 -0.007 0.000 1.010 356 G CA 0.771 45.870 45.100 -0.002 0.000 0.736 356 G HN 0.760 nan 8.290 nan 0.000 0.513 357 K N 0.081 120.464 120.400 -0.030 0.000 2.044 357 K HA -0.034 4.988 4.320 1.170 0.000 0.210 357 K C 2.937 179.523 176.600 -0.024 0.000 1.049 357 K CA 2.226 58.489 56.287 -0.040 0.000 0.927 357 K CB -0.433 32.028 32.500 -0.064 0.000 0.713 357 K HN 0.789 nan 8.250 nan 0.000 0.443 358 A N 0.936 123.745 122.820 -0.019 0.000 1.883 358 A HA -0.214 4.808 4.320 1.170 0.000 0.217 358 A C 2.113 179.699 177.584 0.003 0.000 1.186 358 A CA 1.545 53.575 52.037 -0.011 0.000 0.624 358 A CB -0.575 18.418 19.000 -0.012 0.000 0.822 358 A HN 0.389 nan 8.150 nan 0.000 0.444 359 Q N -0.905 118.902 119.800 0.013 0.000 2.084 359 Q HA -0.116 4.926 4.340 1.170 0.000 0.202 359 Q C 2.074 178.116 176.000 0.071 0.000 0.978 359 Q CA 1.076 56.899 55.803 0.032 0.000 0.844 359 Q CB -0.705 28.055 28.738 0.036 0.000 0.898 359 Q HN 0.514 nan 8.270 nan 0.000 0.426 360 L N 1.340 122.606 121.223 0.072 0.000 2.079 360 L HA -0.171 4.871 4.340 1.170 0.000 0.210 360 L C 1.805 178.707 176.870 0.053 0.000 1.081 360 L CA 1.763 56.652 54.840 0.083 0.000 0.752 360 L CB -0.412 41.654 42.059 0.013 0.000 0.896 360 L HN 0.282 nan 8.230 nan 0.000 0.433 361 E N -1.653 118.558 120.200 0.020 0.000 2.442 361 E HA 0.012 5.064 4.350 1.170 0.000 0.195 361 E C 0.705 177.314 176.600 0.014 0.000 1.030 361 E CA -0.229 56.175 56.400 0.005 0.000 0.869 361 E CB 0.285 29.976 29.700 -0.015 0.000 0.857 361 E HN 0.190 nan 8.360 nan 0.000 0.505 362 V N 2.215 122.142 119.914 0.022 0.000 2.872 362 V HA -0.049 4.772 4.120 1.170 0.000 0.307 362 V C 0.259 176.365 176.094 0.020 0.000 1.072 362 V CA 0.022 62.330 62.300 0.014 0.000 1.148 362 V CB 0.973 32.800 31.823 0.007 0.000 0.954 362 V HN 0.032 nan 8.190 nan 0.000 0.490 363 K N 5.081 125.486 120.400 0.009 0.000 2.368 363 K HA 0.224 5.245 4.320 1.170 0.000 0.282 363 K C 0.728 177.332 176.600 0.007 0.000 1.035 363 K CA 0.132 56.425 56.287 0.010 0.000 0.973 363 K CB 0.421 32.923 32.500 0.003 0.000 0.957 363 K HN 0.730 nan 8.250 nan 0.000 0.474 364 I N 0.100 120.679 120.570 0.014 0.000 4.154 364 I HA 0.425 5.297 4.170 1.170 0.000 0.334 364 I C 0.513 176.629 176.117 -0.001 0.000 1.371 364 I CA -0.403 60.899 61.300 0.003 0.000 1.110 364 I CB 0.899 38.911 38.000 0.020 0.000 1.085 364 I HN 0.725 nan 8.210 nan 0.000 0.398 365 G N 1.771 110.573 108.800 0.005 0.000 2.333 365 G HA2 0.364 5.026 3.960 1.170 0.000 0.288 365 G HA3 0.364 5.026 3.960 1.170 0.000 0.288 365 G C -1.967 172.939 174.900 0.010 0.000 1.286 365 G CA -0.219 44.882 45.100 0.002 0.000 0.865 365 G HN 0.494 nan 8.290 nan 0.000 0.506 366 E N -1.916 118.293 120.200 0.014 0.000 2.412 366 E HA 0.640 5.691 4.350 1.170 0.000 0.279 366 E C -1.515 175.105 176.600 0.033 0.000 0.984 366 E CA -0.891 55.522 56.400 0.021 0.000 0.788 366 E CB 2.207 31.917 29.700 0.017 0.000 1.277 366 E HN 0.671 nan 8.360 nan 0.000 0.455 367 T N 0.491 115.068 114.554 0.038 0.000 2.881 367 T HA 0.206 5.258 4.350 1.170 0.000 0.290 367 T C 0.099 174.830 174.700 0.051 0.000 1.000 367 T CA -0.595 61.538 62.100 0.054 0.000 0.978 367 T CB 0.891 69.793 68.868 0.057 0.000 0.997 367 T HN 0.603 nan 8.240 nan 0.000 0.443 368 N N 3.120 121.855 118.700 0.059 0.000 2.521 368 N HA 0.226 5.667 4.740 1.170 0.000 0.188 368 N C 0.535 176.077 175.510 0.053 0.000 1.146 368 N CA 0.097 53.177 53.050 0.050 0.000 0.893 368 N CB 0.180 38.695 38.487 0.048 0.000 0.975 368 N HN 0.740 nan 8.380 nan 0.000 0.451 369 G N -0.752 108.085 108.800 0.062 0.000 2.660 369 G HA2 0.435 5.097 3.960 1.170 0.000 0.290 369 G HA3 0.435 5.097 3.960 1.170 0.000 0.290 369 G C -1.690 173.246 174.900 0.059 0.000 1.432 369 G CA -1.114 44.022 45.100 0.061 0.000 0.807 369 G HN 0.280 nan 8.290 nan 0.000 0.485 370 R N -0.123 120.410 120.500 0.055 0.000 2.438 370 R HA 0.496 5.538 4.340 1.170 0.000 0.287 370 R C -0.664 175.670 176.300 0.058 0.000 1.077 370 R CA -0.404 55.726 56.100 0.050 0.000 1.034 370 R CB 0.404 30.731 30.300 0.046 0.000 0.993 370 R HN 0.324 nan 8.270 nan 0.000 0.459 371 L N 3.900 125.152 121.223 0.048 0.000 2.262 371 L HA 0.252 5.294 4.340 1.170 0.000 0.288 371 L C -0.230 176.668 176.870 0.047 0.000 1.035 371 L CA -0.665 54.203 54.840 0.047 0.000 0.820 371 L CB 1.495 43.567 42.059 0.022 0.000 1.204 371 L HN 0.627 nan 8.230 nan 0.000 0.424 372 E N 2.200 122.436 120.200 0.060 0.000 2.220 372 E HA 0.199 5.251 4.350 1.170 0.000 0.272 372 E C 0.803 177.443 176.600 0.067 0.000 1.099 372 E CA 0.229 56.667 56.400 0.063 0.000 0.907 372 E CB 0.929 30.672 29.700 0.071 0.000 1.022 372 E HN 0.625 nan 8.360 nan 0.000 0.428 373 G N 3.910 112.746 108.800 0.060 0.000 3.528 373 G HA2 0.022 4.683 3.960 1.170 0.000 0.266 373 G HA3 0.022 4.683 3.960 1.170 0.000 0.266 373 G C -0.400 174.544 174.900 0.074 0.000 1.004 373 G CA -0.468 44.671 45.100 0.065 0.000 0.853 373 G HN 0.444 nan 8.290 nan 0.000 0.501 374 D N 0.670 121.111 120.400 0.068 0.000 2.488 374 D HA 0.045 5.387 4.640 1.170 0.000 0.238 374 D C 1.521 177.873 176.300 0.087 0.000 1.138 374 D CA -0.117 53.925 54.000 0.069 0.000 0.873 374 D CB 1.465 42.292 40.800 0.045 0.000 1.183 374 D HN 0.161 nan 8.370 nan 0.000 0.458 375 R N 2.154 122.715 120.500 0.101 0.000 2.119 375 R HA -0.194 4.848 4.340 1.170 0.000 0.246 375 R C 1.123 177.529 176.300 0.176 0.000 1.146 375 R CA 1.776 57.962 56.100 0.143 0.000 0.962 375 R CB 0.006 30.390 30.300 0.139 0.000 0.863 375 R HN 0.544 nan 8.270 nan 0.000 0.442 376 D N -0.637 119.790 120.400 0.045 0.000 2.371 376 D HA -0.115 5.227 4.640 1.170 0.000 0.234 376 D C 0.541 176.706 176.300 -0.226 0.000 1.049 376 D CA 0.615 54.493 54.000 -0.202 0.000 0.907 376 D CB 0.283 40.909 40.800 -0.289 0.000 0.891 376 D HN 0.226 nan 8.370 nan 0.000 0.531 377 K N 0.180 120.600 120.400 0.033 0.000 2.431 377 K HA 0.042 5.064 4.320 1.170 0.000 0.213 377 K C 2.307 179.007 176.600 0.168 0.000 1.258 377 K CA 0.959 57.286 56.287 0.067 0.000 0.845 377 K CB -0.800 31.733 32.500 0.055 0.000 1.498 377 K HN 0.127 nan 8.250 nan 0.000 0.451 378 V N 0.655 120.674 119.914 0.175 0.000 2.828 378 V HA -0.066 4.756 4.120 1.170 0.000 0.260 378 V C 1.449 177.692 176.094 0.249 0.000 1.101 378 V CA 1.423 63.849 62.300 0.209 0.000 1.123 378 V CB -0.722 31.206 31.823 0.175 0.000 0.704 378 V HN 0.181 nan 8.190 nan 0.000 0.493 379 R N -1.877 118.745 120.500 0.203 0.000 2.432 379 R HA 0.395 5.437 4.340 1.170 0.000 0.260 379 R C 0.895 176.837 176.300 -0.596 0.000 0.935 379 R CA 0.208 56.316 56.100 0.012 0.000 1.080 379 R CB 0.220 30.533 30.300 0.022 0.000 1.155 379 R HN 0.583 nan 8.270 nan 0.000 0.531 380 F N -0.637 118.934 119.950 -0.631 0.000 2.577 380 F HA 0.130 5.355 4.527 1.163 0.000 0.282 380 F C 0.752 176.043 175.800 -0.847 0.000 0.957 380 F CA -0.361 57.186 58.000 -0.755 0.000 1.168 380 F CB 0.631 39.444 39.000 -0.311 0.000 0.958 380 F HN -0.266 nan 8.300 nan 0.000 0.702 381 V N -2.366 117.436 119.914 -0.186 0.000 3.181 381 V HA 0.554 5.376 4.120 1.170 0.000 0.308 381 V C -0.951 175.370 176.094 0.378 0.000 1.214 381 V CA -1.165 61.228 62.300 0.156 0.000 1.053 381 V CB 1.498 33.416 31.823 0.160 0.000 1.069 381 V HN -0.114 nan 8.190 nan 0.000 0.441 382 Q N 2.102 122.157 119.800 0.425 0.000 2.332 382 Q HA 0.496 5.538 4.340 1.170 0.000 0.263 382 Q C 0.239 176.388 176.000 0.249 0.000 0.979 382 Q CA 0.535 56.556 55.803 0.362 0.000 0.885 382 Q CB 1.152 30.091 28.738 0.335 0.000 1.218 382 Q HN 1.161 nan 8.270 nan 0.000 0.405 383 T N -1.610 113.074 114.554 0.216 0.000 2.906 383 T HA 0.289 5.341 4.350 1.170 0.000 0.295 383 T C 0.865 175.657 174.700 0.153 0.000 1.075 383 T CA -0.804 61.395 62.100 0.166 0.000 1.005 383 T CB 0.819 69.772 68.868 0.142 0.000 1.136 383 T HN 0.475 nan 8.240 nan 0.000 0.498 384 N N 1.265 120.049 118.700 0.142 0.000 2.364 384 N HA -0.125 5.317 4.740 1.170 0.000 0.183 384 N C 1.472 177.034 175.510 0.088 0.000 1.022 384 N CA 1.231 54.373 53.050 0.154 0.000 0.883 384 N CB -0.702 37.886 38.487 0.169 0.000 0.965 384 N HN 0.587 nan 8.380 nan 0.000 0.438 385 M N 0.550 120.191 119.600 0.068 0.000 2.200 385 M HA 0.231 5.412 4.480 1.170 0.000 0.265 385 M C 1.918 178.235 176.300 0.028 0.000 1.066 385 M CA 1.387 56.702 55.300 0.024 0.000 1.127 385 M CB -0.761 31.862 32.600 0.038 0.000 1.379 385 M HN 0.189 nan 8.290 nan 0.000 0.420 386 G N 0.183 109.029 108.800 0.078 0.000 2.421 386 G HA2 -0.207 4.455 3.960 1.170 0.000 0.216 386 G HA3 -0.207 4.455 3.960 1.170 0.000 0.216 386 G C 1.622 176.572 174.900 0.083 0.000 1.171 386 G CA 0.578 45.731 45.100 0.089 0.000 0.775 386 G HN 0.334 nan 8.290 nan 0.000 0.543 387 R N -0.157 120.413 120.500 0.117 0.000 2.105 387 R HA -0.010 5.032 4.340 1.170 0.000 0.239 387 R C 2.457 178.812 176.300 0.091 0.000 1.135 387 R CA 0.927 57.126 56.100 0.164 0.000 0.967 387 R CB -1.118 29.342 30.300 0.266 0.000 0.861 387 R HN 0.476 nan 8.270 nan 0.000 0.442 388 L N 0.558 121.712 121.223 -0.115 0.000 2.044 388 L HA 0.010 5.052 4.340 1.170 0.000 0.205 388 L C 2.113 178.841 176.870 -0.237 0.000 1.075 388 L CA 1.428 56.017 54.840 -0.419 0.000 0.747 388 L CB -0.420 41.311 42.059 -0.547 0.000 0.903 388 L HN 0.011 nan 8.230 nan 0.000 0.435 389 I N -0.663 119.835 120.570 -0.120 0.000 2.179 389 I HA -0.326 4.545 4.170 1.170 0.000 0.242 389 I C 2.372 178.436 176.117 -0.088 0.000 1.088 389 I CA 1.480 62.732 61.300 -0.080 0.000 1.357 389 I CB -0.317 37.673 38.000 -0.016 0.000 1.051 389 I HN 0.270 nan 8.210 nan 0.000 0.409 390 L N 0.240 121.440 121.223 -0.039 0.000 2.141 390 L HA -0.162 4.880 4.340 1.170 0.000 0.209 390 L C 2.785 179.618 176.870 -0.062 0.000 1.094 390 L CA 1.032 55.866 54.840 -0.010 0.000 0.763 390 L CB -0.693 41.403 42.059 0.062 0.000 0.908 390 L HN 0.247 nan 8.230 nan 0.000 0.437 391 A N 0.165 122.916 122.820 -0.115 0.000 1.930 391 A HA -0.114 4.907 4.320 1.170 0.000 0.217 391 A C 2.552 179.821 177.584 -0.526 0.000 1.175 391 A CA 1.551 53.474 52.037 -0.191 0.000 0.627 391 A CB -0.536 18.449 19.000 -0.025 0.000 0.815 391 A HN 0.377 nan 8.150 nan 0.000 0.443 392 A N -0.572 121.806 122.820 -0.738 0.000 1.902 392 A HA -0.203 4.819 4.320 1.170 0.000 0.217 392 A C 2.127 179.566 177.584 -0.241 0.000 1.181 392 A CA 1.629 53.229 52.037 -0.728 0.000 0.623 392 A CB -0.559 18.211 19.000 -0.382 0.000 0.818 392 A HN 0.649 nan 8.150 nan 0.000 0.443 393 Q N -0.940 118.777 119.800 -0.138 0.000 2.084 393 Q HA -0.112 4.930 4.340 1.170 0.000 0.202 393 Q C 2.225 178.212 176.000 -0.022 0.000 0.978 393 Q CA 1.652 57.438 55.803 -0.028 0.000 0.844 393 Q CB -0.284 28.458 28.738 0.006 0.000 0.898 393 Q HN 0.701 nan 8.270 nan 0.000 0.426 394 M N 0.299 119.872 119.600 -0.045 0.000 2.132 394 M HA -0.177 5.005 4.480 1.170 0.000 0.263 394 M C 1.718 178.007 176.300 -0.017 0.000 1.065 394 M CA 1.523 56.810 55.300 -0.021 0.000 1.122 394 M CB -0.313 32.291 32.600 0.007 0.000 1.365 394 M HN 0.192 nan 8.290 nan 0.000 0.411 395 D N 0.321 120.705 120.400 -0.026 0.000 2.097 395 D HA -0.215 5.127 4.640 1.170 0.000 0.195 395 D C 2.015 178.330 176.300 0.026 0.000 0.989 395 D CA 1.340 55.359 54.000 0.033 0.000 0.827 395 D CB 0.079 40.947 40.800 0.114 0.000 0.966 395 D HN 0.014 nan 8.370 nan 0.000 0.456 396 R N -0.464 120.044 120.500 0.013 0.000 2.148 396 R HA -0.011 5.030 4.340 1.170 0.000 0.223 396 R C 1.817 178.137 176.300 0.033 0.000 1.088 396 R CA 1.988 58.097 56.100 0.015 0.000 0.985 396 R CB -0.693 29.616 30.300 0.014 0.000 0.880 396 R HN 0.362 nan 8.270 nan 0.000 0.451 397 T N -4.400 110.148 114.554 -0.010 0.000 3.054 397 T HA 0.265 5.317 4.350 1.170 0.000 0.255 397 T C 1.142 175.693 174.700 -0.248 0.000 1.035 397 T CA 0.162 62.177 62.100 -0.141 0.000 0.941 397 T CB 0.407 69.189 68.868 -0.144 0.000 1.026 397 T HN 0.301 nan 8.240 nan 0.000 0.533 398 G N 1.586 110.316 108.800 -0.116 0.000 2.198 398 G HA2 -0.034 4.627 3.960 1.170 0.000 0.260 398 G HA3 -0.034 4.627 3.960 1.170 0.000 0.260 398 G C 0.304 175.153 174.900 -0.086 0.000 1.025 398 G CA -0.028 45.017 45.100 -0.092 0.000 0.769 398 G HN 1.165 nan 8.290 nan 0.000 0.507 399 A N -0.705 122.071 122.820 -0.072 0.000 2.332 399 A HA 0.612 5.633 4.320 1.170 0.000 0.258 399 A C 1.193 178.818 177.584 0.068 0.000 1.087 399 A CA 0.521 52.543 52.037 -0.025 0.000 0.802 399 A CB 0.468 19.437 19.000 -0.050 0.000 1.042 399 A HN 0.208 nan 8.150 nan 0.000 0.489 400 D N -0.717 119.784 120.400 0.167 0.000 2.240 400 D HA 0.167 5.509 4.640 1.170 0.000 0.206 400 D C 0.082 176.621 176.300 0.399 0.000 0.963 400 D CA 1.451 55.628 54.000 0.295 0.000 0.863 400 D CB 0.113 41.179 40.800 0.443 0.000 0.973 400 D HN 0.538 nan 8.370 nan 0.000 0.501 401 F N -0.444 119.581 119.950 0.126 0.000 2.789 401 F HA 0.734 5.963 4.527 1.170 0.000 0.319 401 F C -1.641 174.248 175.800 0.149 0.000 1.168 401 F CA -1.644 56.435 58.000 0.132 0.000 0.934 401 F CB 1.238 40.316 39.000 0.130 0.000 1.375 401 F HN -0.142 nan 8.300 nan 0.000 0.480 402 A N 0.359 123.240 122.820 0.102 0.000 2.601 402 A HA 0.857 5.879 4.320 1.170 0.000 0.291 402 A C -1.563 176.152 177.584 0.217 0.000 1.075 402 A CA -0.210 51.825 52.037 -0.003 0.000 0.671 402 A CB 1.208 20.223 19.000 0.024 0.000 1.277 402 A HN 2.398 nan 8.150 nan 0.000 0.417 403 V N -1.787 118.232 119.914 0.175 0.000 3.120 403 V HA 0.945 5.766 4.120 1.170 0.000 0.303 403 V C -0.785 175.385 176.094 0.126 0.000 1.238 403 V CA -0.251 62.163 62.300 0.189 0.000 1.008 403 V CB 1.541 33.563 31.823 0.331 0.000 1.064 403 V HN 2.251 nan 8.190 nan 0.000 0.434 404 M N 1.060 120.694 119.600 0.056 0.000 2.682 404 M HA 0.743 5.924 4.480 1.170 0.000 0.272 404 M C -1.005 175.287 176.300 -0.014 0.000 1.232 404 M CA -0.437 54.871 55.300 0.015 0.000 0.849 404 M CB 2.003 34.626 32.600 0.039 0.000 1.695 404 M HN 0.540 nan 8.290 nan 0.000 0.481 405 S N 0.935 116.601 115.700 -0.057 0.000 2.548 405 S HA 0.358 5.530 4.470 1.170 0.000 0.277 405 S C 1.206 175.849 174.600 0.072 0.000 1.315 405 S CA 0.059 58.269 58.200 0.017 0.000 1.050 405 S CB 1.248 64.455 63.200 0.012 0.000 0.918 405 S HN 0.915 nan 8.310 nan 0.000 0.497 406 G N 2.468 111.349 108.800 0.136 0.000 2.448 406 G HA2 -0.114 4.548 3.960 1.170 0.000 0.219 406 G HA3 -0.114 4.548 3.960 1.170 0.000 0.219 406 G C 1.355 176.343 174.900 0.147 0.000 1.127 406 G CA 0.607 45.815 45.100 0.181 0.000 0.766 406 G HN 0.797 nan 8.290 nan 0.000 0.552 407 G N 0.481 109.356 108.800 0.125 0.000 2.509 407 G HA2 0.133 4.795 3.960 1.170 0.000 0.218 407 G HA3 0.133 4.795 3.960 1.170 0.000 0.218 407 G C 1.530 176.508 174.900 0.130 0.000 1.124 407 G CA 1.053 46.221 45.100 0.114 0.000 0.776 407 G HN 0.547 nan 8.290 nan 0.000 0.547 408 G N 0.023 108.878 108.800 0.091 0.000 2.813 408 G HA2 0.203 4.865 3.960 1.170 0.000 0.209 408 G HA3 0.203 4.865 3.960 1.170 0.000 0.209 408 G C 0.525 175.525 174.900 0.166 0.000 1.150 408 G CA -0.266 44.928 45.100 0.157 0.000 0.785 408 G HN 0.404 nan 8.290 nan 0.000 0.535 409 I N 1.086 121.728 120.570 0.121 0.000 2.307 409 I HA 0.351 5.222 4.170 1.170 0.000 0.289 409 I C 0.510 176.670 176.117 0.072 0.000 1.021 409 I CA -0.715 60.631 61.300 0.077 0.000 1.224 409 I CB 1.690 39.740 38.000 0.083 0.000 1.376 409 I HN -0.115 nan 8.210 nan 0.000 0.470 410 R N 3.173 123.679 120.500 0.010 0.000 2.472 410 R HA 0.352 5.393 4.340 1.170 0.000 0.279 410 R C -0.450 175.847 176.300 -0.006 0.000 0.953 410 R CA -0.012 56.086 56.100 -0.004 0.000 1.088 410 R CB -0.110 30.127 30.300 -0.105 0.000 1.197 410 R HN 0.597 nan 8.270 nan 0.000 0.536 411 D N -1.487 118.913 120.400 -0.001 0.000 2.725 411 D HA 0.244 5.585 4.640 1.170 0.000 0.292 411 D C -0.935 175.373 176.300 0.014 0.000 1.288 411 D CA -0.173 53.831 54.000 0.006 0.000 0.784 411 D CB 1.784 42.565 40.800 -0.031 0.000 1.308 411 D HN -0.209 nan 8.370 nan 0.000 0.429 412 S N -0.269 115.443 115.700 0.020 0.000 2.739 412 S HA 0.739 5.911 4.470 1.170 0.000 0.306 412 S C -0.221 174.386 174.600 0.013 0.000 1.115 412 S CA -0.581 57.633 58.200 0.024 0.000 0.985 412 S CB 1.171 64.393 63.200 0.037 0.000 1.133 412 S HN 0.302 nan 8.310 nan 0.000 0.541 413 I N 1.954 122.535 120.570 0.017 0.000 2.468 413 I HA 0.257 5.129 4.170 1.170 0.000 0.284 413 I C -0.383 175.747 176.117 0.023 0.000 1.038 413 I CA -0.567 60.741 61.300 0.013 0.000 1.083 413 I CB 1.490 39.496 38.000 0.010 0.000 1.223 413 I HN 0.439 nan 8.210 nan 0.000 0.443 414 E N 4.028 124.241 120.200 0.022 0.000 2.404 414 E HA 0.242 5.294 4.350 1.170 0.000 0.261 414 E C 0.222 176.839 176.600 0.029 0.000 1.074 414 E CA -0.165 56.251 56.400 0.028 0.000 0.917 414 E CB 0.975 30.691 29.700 0.026 0.000 0.965 414 E HN 0.642 nan 8.360 nan 0.000 0.433 415 A N 1.338 124.178 122.820 0.033 0.000 2.555 415 A HA 0.424 5.446 4.320 1.170 0.000 0.233 415 A C 0.905 178.506 177.584 0.028 0.000 1.060 415 A CA 0.994 53.052 52.037 0.034 0.000 0.759 415 A CB -0.206 18.815 19.000 0.035 0.000 0.995 415 A HN 0.729 nan 8.150 nan 0.000 0.506 416 G N 1.564 110.380 108.800 0.027 0.000 2.297 416 G HA2 0.147 4.809 3.960 1.170 0.000 0.209 416 G HA3 0.147 4.809 3.960 1.170 0.000 0.209 416 G C -0.981 173.931 174.900 0.020 0.000 1.267 416 G CA -0.118 44.995 45.100 0.022 0.000 1.127 416 G HN 0.861 nan 8.290 nan 0.000 0.498 417 D N 0.113 120.522 120.400 0.015 0.000 2.357 417 D HA 0.627 5.969 4.640 1.170 0.000 0.242 417 D C 0.465 176.773 176.300 0.014 0.000 1.153 417 D CA 0.442 54.450 54.000 0.013 0.000 0.918 417 D CB 0.961 41.766 40.800 0.009 0.000 1.181 417 D HN 0.540 nan 8.370 nan 0.000 0.435 418 I N 0.550 121.131 120.570 0.017 0.000 2.498 418 I HA 0.238 5.110 4.170 1.170 0.000 0.290 418 I C 0.033 176.168 176.117 0.030 0.000 1.032 418 I CA -0.659 60.654 61.300 0.022 0.000 1.073 418 I CB 1.814 39.831 38.000 0.027 0.000 1.251 418 I HN 0.275 nan 8.210 nan 0.000 0.426 419 S N 4.266 119.986 115.700 0.033 0.000 2.704 419 S HA 0.352 5.524 4.470 1.170 0.000 0.305 419 S C 0.595 175.260 174.600 0.107 0.000 1.107 419 S CA -0.503 57.730 58.200 0.055 0.000 0.993 419 S CB 1.420 64.637 63.200 0.028 0.000 1.110 419 S HN 0.618 nan 8.310 nan 0.000 0.534 420 Y N 1.321 121.608 120.300 -0.022 0.000 2.293 420 Y HA 0.001 5.256 4.550 1.175 0.000 0.291 420 Y C 2.321 178.203 175.900 -0.030 0.000 1.137 420 Y CA 1.734 59.822 58.100 -0.020 0.000 1.202 420 Y CB -0.485 37.965 38.460 -0.016 0.000 0.990 420 Y HN 0.890 nan 8.280 nan 0.000 0.537 421 K N 0.277 120.643 120.400 -0.058 0.000 2.063 421 K HA -0.256 4.765 4.320 1.170 0.000 0.208 421 K C 1.732 178.238 176.600 -0.156 0.000 1.048 421 K CA 2.031 58.224 56.287 -0.156 0.000 0.928 421 K CB -0.281 32.163 32.500 -0.094 0.000 0.713 421 K HN 0.495 nan 8.250 nan 0.000 0.442 422 N N -0.276 118.373 118.700 -0.085 0.000 2.104 422 N HA -0.164 5.278 4.740 1.170 0.000 0.190 422 N C 1.711 177.169 175.510 -0.087 0.000 1.024 422 N CA 1.423 54.431 53.050 -0.070 0.000 0.853 422 N CB -0.001 38.471 38.487 -0.025 0.000 1.008 422 N HN -0.049 nan 8.380 nan 0.000 0.424 423 V N 1.357 121.226 119.914 -0.076 0.000 2.295 423 V HA -0.182 4.640 4.120 1.170 0.000 0.246 423 V C 2.055 178.045 176.094 -0.173 0.000 1.049 423 V CA 1.394 63.652 62.300 -0.069 0.000 1.024 423 V CB -0.552 31.303 31.823 0.053 0.000 0.648 423 V HN 0.330 nan 8.190 nan 0.000 0.447 424 L N -0.646 120.379 121.223 -0.329 0.000 2.353 424 L HA -0.172 4.869 4.340 1.170 0.000 0.220 424 L C 2.459 179.175 176.870 -0.256 0.000 1.133 424 L CA 1.402 56.036 54.840 -0.344 0.000 0.798 424 L CB -0.509 41.274 42.059 -0.460 0.000 0.922 424 L HN 0.326 nan 8.230 nan 0.000 0.445 425 K N -0.689 119.583 120.400 -0.214 0.000 2.137 425 K HA -0.038 4.984 4.320 1.170 0.000 0.202 425 K C 2.039 178.534 176.600 -0.175 0.000 1.052 425 K CA 0.700 56.870 56.287 -0.196 0.000 0.961 425 K CB 0.099 32.506 32.500 -0.155 0.000 0.741 425 K HN 0.072 nan 8.250 nan 0.000 0.452 426 V N 1.289 121.123 119.914 -0.132 0.000 2.427 426 V HA -0.169 4.652 4.120 1.170 0.000 0.248 426 V C 0.746 176.767 176.094 -0.121 0.000 1.051 426 V CA 1.408 63.652 62.300 -0.093 0.000 1.048 426 V CB -0.226 31.567 31.823 -0.050 0.000 0.666 426 V HN 0.327 nan 8.190 nan 0.000 0.456 427 Q N 0.317 120.028 119.800 -0.148 0.000 2.616 427 Q HA 0.258 5.300 4.340 1.170 0.000 0.250 427 Q C -2.140 173.717 176.000 -0.237 0.000 0.991 427 Q CA -1.313 54.395 55.803 -0.159 0.000 0.707 427 Q CB 2.109 30.821 28.738 -0.043 0.000 1.247 427 Q HN 0.315 nan 8.270 nan 0.000 0.491 428 P HA 0.061 nan 4.420 nan 0.000 0.264 428 P C 0.376 177.475 177.300 -0.335 0.000 1.259 428 P CA 0.212 63.050 63.100 -0.438 0.000 0.841 428 P CB 0.303 31.681 31.700 -0.537 0.000 1.232 429 F N 0.812 120.784 119.950 0.036 0.000 2.780 429 F HA 0.331 5.530 4.527 1.120 0.000 0.299 429 F C 1.878 177.739 175.800 0.103 0.000 1.146 429 F CA 0.659 58.707 58.000 0.079 0.000 1.428 429 F CB -1.268 37.761 39.000 0.049 0.000 1.115 429 F HN 0.037 nan 8.300 nan 0.000 0.583 430 G N 1.113 110.037 108.800 0.206 0.000 2.198 430 G HA2 -0.330 4.331 3.960 1.170 0.000 0.260 430 G HA3 -0.330 4.331 3.960 1.170 0.000 0.260 430 G C 0.146 175.168 174.900 0.204 0.000 1.025 430 G CA 0.081 45.293 45.100 0.186 0.000 0.769 430 G HN 0.466 nan 8.290 nan 0.000 0.507 431 N N -1.328 117.501 118.700 0.216 0.000 2.371 431 N HA 0.411 5.852 4.740 1.170 0.000 0.243 431 N C 0.052 175.654 175.510 0.154 0.000 1.287 431 N CA -0.141 53.022 53.050 0.189 0.000 0.911 431 N CB 1.094 39.696 38.487 0.193 0.000 1.142 431 N HN 0.063 nan 8.380 nan 0.000 0.451 432 V N 1.626 121.619 119.914 0.131 0.000 2.581 432 V HA 0.235 5.057 4.120 1.170 0.000 0.303 432 V C -0.021 176.138 176.094 0.109 0.000 1.041 432 V CA -0.764 61.604 62.300 0.113 0.000 0.907 432 V CB 2.023 33.886 31.823 0.067 0.000 0.994 432 V HN 0.310 nan 8.190 nan 0.000 0.442 433 V N 5.609 125.601 119.914 0.129 0.000 2.614 433 V HA 0.445 5.267 4.120 1.170 0.000 0.291 433 V C 0.145 176.284 176.094 0.074 0.000 1.049 433 V CA 0.134 62.514 62.300 0.134 0.000 1.038 433 V CB 1.252 33.198 31.823 0.204 0.000 0.980 433 V HN 0.761 nan 8.190 nan 0.000 0.481 434 V N 3.183 123.137 119.914 0.068 0.000 3.160 434 V HA 0.900 5.722 4.120 1.170 0.000 0.310 434 V C -1.159 174.974 176.094 0.065 0.000 1.181 434 V CA -0.931 61.340 62.300 -0.049 0.000 1.047 434 V CB 2.094 33.868 31.823 -0.081 0.000 1.068 434 V HN 0.903 nan 8.190 nan 0.000 0.441 435 Y N -0.667 119.538 120.300 -0.159 0.000 2.625 435 Y HA 0.998 6.249 4.550 1.169 0.000 0.338 435 Y C -0.671 175.195 175.900 -0.057 0.000 1.123 435 Y CA -0.903 57.146 58.100 -0.086 0.000 1.046 435 Y CB 1.470 39.887 38.460 -0.070 0.000 1.299 435 Y HN 1.296 nan 8.280 nan 0.000 0.464 436 A N 1.732 124.648 122.820 0.160 0.000 2.408 436 A HA 0.561 5.583 4.320 1.170 0.000 0.295 436 A C -1.923 175.758 177.584 0.163 0.000 1.040 436 A CA -0.786 51.322 52.037 0.119 0.000 0.707 436 A CB 1.016 20.077 19.000 0.101 0.000 1.235 436 A HN 0.701 nan 8.150 nan 0.000 0.418 437 D N 3.168 123.670 120.400 0.170 0.000 2.249 437 D HA 0.578 5.919 4.640 1.170 0.000 0.246 437 D C 0.182 176.566 176.300 0.140 0.000 1.114 437 D CA 0.376 54.478 54.000 0.171 0.000 0.854 437 D CB 1.331 42.224 40.800 0.156 0.000 1.132 437 D HN 0.715 nan 8.370 nan 0.000 0.461 438 M N -0.848 118.859 119.600 0.178 0.000 2.618 438 M HA 0.500 5.682 4.480 1.170 0.000 0.281 438 M C -0.198 176.232 176.300 0.216 0.000 1.267 438 M CA -0.936 54.462 55.300 0.165 0.000 0.845 438 M CB 1.980 34.665 32.600 0.143 0.000 1.732 438 M HN 0.148 nan 8.290 nan 0.000 0.461 439 T N -1.261 113.396 114.554 0.172 0.000 2.828 439 T HA 0.437 5.489 4.350 1.170 0.000 0.290 439 T C 1.127 175.965 174.700 0.230 0.000 1.019 439 T CA -0.023 62.188 62.100 0.185 0.000 1.031 439 T CB 1.009 69.947 68.868 0.115 0.000 1.001 439 T HN 0.882 nan 8.240 nan 0.000 0.531 440 G N 0.502 109.462 108.800 0.266 0.000 2.440 440 G HA2 -0.179 4.483 3.960 1.170 0.000 0.218 440 G HA3 -0.179 4.483 3.960 1.170 0.000 0.218 440 G C 1.477 176.406 174.900 0.048 0.000 1.154 440 G CA 0.571 45.770 45.100 0.165 0.000 0.767 440 G HN 0.806 nan 8.290 nan 0.000 0.552 441 K N 0.317 120.756 120.400 0.065 0.000 2.074 441 K HA -0.123 4.898 4.320 1.170 0.000 0.209 441 K C 2.461 179.089 176.600 0.046 0.000 1.048 441 K CA 1.549 57.859 56.287 0.038 0.000 0.926 441 K CB -0.150 32.375 32.500 0.041 0.000 0.713 441 K HN 0.427 nan 8.250 nan 0.000 0.444 442 E N 0.239 120.484 120.200 0.076 0.000 2.106 442 E HA -0.131 4.921 4.350 1.170 0.000 0.192 442 E C 2.028 178.706 176.600 0.131 0.000 0.984 442 E CA 0.893 57.354 56.400 0.102 0.000 0.806 442 E CB 0.063 29.828 29.700 0.107 0.000 0.750 442 E HN 0.026 nan 8.360 nan 0.000 0.458 443 V N 1.522 121.490 119.914 0.090 0.000 2.287 443 V HA -0.277 4.545 4.120 1.170 0.000 0.248 443 V C 2.217 178.323 176.094 0.019 0.000 1.053 443 V CA 1.626 63.958 62.300 0.053 0.000 1.027 443 V CB -0.408 31.279 31.823 -0.227 0.000 0.646 443 V HN 0.267 nan 8.190 nan 0.000 0.447 444 I N 0.079 120.623 120.570 -0.043 0.000 2.226 444 I HA -0.226 4.646 4.170 1.170 0.000 0.245 444 I C 2.276 178.379 176.117 -0.025 0.000 1.100 444 I CA 1.645 62.906 61.300 -0.066 0.000 1.374 444 I CB -0.529 37.429 38.000 -0.071 0.000 1.057 444 I HN 0.325 nan 8.210 nan 0.000 0.413 445 D N -0.001 120.414 120.400 0.025 0.000 2.097 445 D HA -0.211 5.130 4.640 1.170 0.000 0.197 445 D C 1.962 178.299 176.300 0.061 0.000 0.984 445 D CA 1.327 55.344 54.000 0.028 0.000 0.826 445 D CB -0.494 40.334 40.800 0.046 0.000 0.973 445 D HN 0.324 nan 8.370 nan 0.000 0.460 446 Y N 1.627 121.941 120.300 0.023 0.000 2.097 446 Y HA -0.188 5.063 4.550 1.169 0.000 0.282 446 Y C 2.288 178.229 175.900 0.068 0.000 1.152 446 Y CA 1.491 59.629 58.100 0.063 0.000 1.136 446 Y CB -0.449 38.095 38.460 0.140 0.000 0.975 446 Y HN -0.109 nan 8.280 nan 0.000 0.498 447 L N -1.027 120.323 121.223 0.211 0.000 2.201 447 L HA -0.214 4.828 4.340 1.170 0.000 0.212 447 L C 2.273 179.080 176.870 -0.104 0.000 1.105 447 L CA 1.581 56.491 54.840 0.117 0.000 0.775 447 L CB -0.712 41.408 42.059 0.101 0.000 0.913 447 L HN 0.254 nan 8.230 nan 0.000 0.440 448 T N -0.279 114.189 114.554 -0.143 0.000 2.812 448 T HA -0.098 4.953 4.350 1.170 0.000 0.264 448 T C 2.027 176.636 174.700 -0.152 0.000 1.042 448 T CA 1.235 63.217 62.100 -0.196 0.000 1.140 448 T CB -0.074 68.703 68.868 -0.152 0.000 0.870 448 T HN 0.438 nan 8.240 nan 0.000 0.445 449 A N 0.960 123.686 122.820 -0.157 0.000 1.877 449 A HA -0.038 4.984 4.320 1.170 0.000 0.216 449 A C 2.541 179.982 177.584 -0.237 0.000 1.186 449 A CA 1.311 53.237 52.037 -0.184 0.000 0.620 449 A CB -1.000 17.873 19.000 -0.211 0.000 0.822 449 A HN 0.345 nan 8.150 nan 0.000 0.443 450 V N -0.053 119.668 119.914 -0.322 0.000 2.407 450 V HA -0.216 4.606 4.120 1.170 0.000 0.248 450 V C 2.898 178.980 176.094 -0.021 0.000 1.055 450 V CA 1.704 63.786 62.300 -0.364 0.000 1.049 450 V CB -1.123 30.483 31.823 -0.362 0.000 0.662 450 V HN 0.597 nan 8.190 nan 0.000 0.455 451 A N -0.882 122.030 122.820 0.153 0.000 2.225 451 A HA -0.159 4.863 4.320 1.170 0.000 0.215 451 A C 2.046 179.845 177.584 0.357 0.000 1.164 451 A CA 0.979 53.261 52.037 0.408 0.000 0.710 451 A CB -0.271 18.705 19.000 -0.039 0.000 0.780 451 A HN 0.533 nan 8.150 nan 0.000 0.473 452 Q N -0.688 119.169 119.800 0.095 0.000 2.424 452 Q HA 0.126 5.168 4.340 1.170 0.000 0.204 452 Q C 0.236 176.231 176.000 -0.009 0.000 0.933 452 Q CA 0.273 56.102 55.803 0.043 0.000 0.929 452 Q CB -0.228 28.494 28.738 -0.027 0.000 1.037 452 Q HN 0.523 nan 8.270 nan 0.000 0.511 453 M N 1.566 121.139 119.600 -0.046 0.000 2.238 453 M HA 0.093 5.274 4.480 1.170 0.000 0.350 453 M C 0.260 176.536 176.300 -0.040 0.000 1.321 453 M CA 0.433 55.698 55.300 -0.059 0.000 1.097 453 M CB -0.035 32.511 32.600 -0.091 0.000 1.713 453 M HN -0.153 nan 8.290 nan 0.000 0.455 454 K N 3.447 123.823 120.400 -0.040 0.000 2.098 454 K HA 0.459 5.481 4.320 1.170 0.000 0.257 454 K C -2.260 174.293 176.600 -0.080 0.000 0.999 454 K CA -1.500 54.739 56.287 -0.080 0.000 0.924 454 K CB 0.139 32.582 32.500 -0.095 0.000 1.028 454 K HN 0.328 nan 8.250 nan 0.000 0.466 455 P HA -0.050 nan 4.420 nan 0.000 0.273 455 P C -0.642 176.259 177.300 -0.665 0.000 1.250 455 P CA 0.201 62.949 63.100 -0.586 0.000 0.793 455 P CB 0.292 31.638 31.700 -0.590 0.000 1.011 456 D N -1.380 118.265 120.400 -1.260 0.000 2.746 456 D HA -0.149 5.192 4.640 1.170 0.000 0.236 456 D C -0.940 175.142 176.300 -0.364 0.000 1.129 456 D CA 1.203 54.635 54.000 -0.947 0.000 0.691 456 D CB -1.480 39.009 40.800 -0.519 0.000 1.077 456 D HN 0.317 nan 8.370 nan 0.000 0.432 457 S N -2.375 113.167 115.700 -0.264 0.000 2.537 457 S HA 0.628 5.800 4.470 1.170 0.000 0.271 457 S C 1.305 175.921 174.600 0.027 0.000 1.148 457 S CA 0.061 58.222 58.200 -0.065 0.000 0.868 457 S CB 1.413 64.595 63.200 -0.031 0.000 1.115 457 S HN 0.242 nan 8.310 nan 0.000 0.461 458 G N 1.902 110.746 108.800 0.073 0.000 2.470 458 G HA2 0.021 4.683 3.960 1.170 0.000 0.220 458 G HA3 0.021 4.683 3.960 1.170 0.000 0.220 458 G C 1.311 176.302 174.900 0.151 0.000 1.121 458 G CA 0.929 46.096 45.100 0.111 0.000 0.766 458 G HN 1.128 nan 8.290 nan 0.000 0.553 459 A N -0.543 122.378 122.820 0.169 0.000 2.167 459 A HA 0.246 5.267 4.320 1.170 0.000 0.214 459 A C 0.969 178.699 177.584 0.243 0.000 1.151 459 A CA -0.371 51.822 52.037 0.259 0.000 0.735 459 A CB -0.427 18.717 19.000 0.240 0.000 0.802 459 A HN 0.402 nan 8.150 nan 0.000 0.467 460 Y N 2.605 122.928 120.300 0.037 0.000 2.805 460 Y HA 0.171 5.420 4.550 1.166 0.000 0.331 460 Y C -2.266 173.656 175.900 0.037 0.000 1.241 460 Y CA -1.876 56.209 58.100 -0.025 0.000 1.546 460 Y CB 0.422 38.814 38.460 -0.114 0.000 1.248 460 Y HN 0.162 nan 8.280 nan 0.000 0.559 461 P HA 0.094 nan 4.420 nan 0.000 0.288 461 P C -1.392 175.462 177.300 -0.743 0.000 1.267 461 P CA -0.427 62.314 63.100 -0.598 0.000 0.815 461 P CB 1.508 32.765 31.700 -0.739 0.000 0.989 462 Q N 2.374 121.944 119.800 -0.383 0.000 2.307 462 Q HA 0.457 5.498 4.340 1.170 0.000 0.262 462 Q C -0.622 175.267 176.000 -0.186 0.000 0.961 462 Q CA -0.323 55.405 55.803 -0.126 0.000 0.882 462 Q CB 1.008 29.772 28.738 0.043 0.000 1.264 462 Q HN 0.420 nan 8.270 nan 0.000 0.446 463 F N 0.392 120.442 119.950 0.167 0.000 2.541 463 F HA 0.791 6.023 4.527 1.174 0.000 0.331 463 F C 0.089 175.980 175.800 0.151 0.000 1.057 463 F CA -1.047 57.061 58.000 0.181 0.000 0.975 463 F CB 1.749 40.840 39.000 0.153 0.000 1.246 463 F HN 0.463 nan 8.300 nan 0.000 0.484 464 A N 1.483 124.537 122.820 0.389 0.000 2.459 464 A HA 0.614 5.635 4.320 1.170 0.000 0.296 464 A C -0.473 177.272 177.584 0.269 0.000 1.039 464 A CA -0.759 51.436 52.037 0.263 0.000 0.698 464 A CB 0.750 19.871 19.000 0.202 0.000 1.261 464 A HN 0.808 nan 8.150 nan 0.000 0.405 465 N N -0.740 118.071 118.700 0.184 0.000 2.782 465 N HA -0.141 5.301 4.740 1.170 0.000 0.251 465 N C -0.601 174.970 175.510 0.101 0.000 1.101 465 N CA 1.449 54.589 53.050 0.150 0.000 0.764 465 N CB -1.305 37.306 38.487 0.206 0.000 1.122 465 N HN 0.712 nan 8.380 nan 0.000 0.561 466 V N 0.062 120.004 119.914 0.047 0.000 2.604 466 V HA 0.806 5.628 4.120 1.170 0.000 0.305 466 V C 0.068 175.987 176.094 -0.292 0.000 1.043 466 V CA -0.402 61.834 62.300 -0.106 0.000 0.888 466 V CB 2.188 33.962 31.823 -0.082 0.000 0.995 466 V HN 0.348 nan 8.190 nan 0.000 0.429 467 S N 4.432 119.938 115.700 -0.323 0.000 2.540 467 S HA 0.983 6.155 4.470 1.170 0.000 0.275 467 S C -1.088 173.300 174.600 -0.354 0.000 1.123 467 S CA -0.605 57.339 58.200 -0.427 0.000 0.907 467 S CB 2.386 65.450 63.200 -0.226 0.000 1.081 467 S HN 1.457 nan 8.310 nan 0.000 0.476 468 F N -1.173 118.599 119.950 -0.297 0.000 2.944 468 F HA 0.723 5.951 4.527 1.168 0.000 0.324 468 F C -2.437 173.169 175.800 -0.323 0.000 1.151 468 F CA -1.354 56.464 58.000 -0.303 0.000 0.883 468 F CB 0.418 39.198 39.000 -0.367 0.000 1.341 468 F HN 0.466 nan 8.300 nan 0.000 0.456 469 V N 1.661 121.672 119.914 0.162 0.000 2.443 469 V HA 0.809 5.631 4.120 1.170 0.000 0.293 469 V C -0.316 175.763 176.094 -0.025 0.000 1.021 469 V CA -0.480 61.842 62.300 0.037 0.000 0.848 469 V CB 1.099 32.917 31.823 -0.009 0.000 0.998 469 V HN 1.223 nan 8.190 nan 0.000 0.424 470 A N 5.702 128.446 122.820 -0.127 0.000 2.260 470 A HA 0.848 5.869 4.320 1.170 0.000 0.314 470 A C -0.224 177.346 177.584 -0.023 0.000 1.257 470 A CA -0.505 51.406 52.037 -0.210 0.000 0.871 470 A CB 0.536 19.265 19.000 -0.450 0.000 1.166 470 A HN 0.816 nan 8.150 nan 0.000 0.522 471 K N 1.821 122.208 120.400 -0.021 0.000 2.469 471 K HA 0.418 5.440 4.320 1.170 0.000 0.254 471 K C -1.112 175.494 176.600 0.010 0.000 0.939 471 K CA -1.000 55.303 56.287 0.026 0.000 0.812 471 K CB 1.770 34.279 32.500 0.015 0.000 1.301 471 K HN 0.624 nan 8.250 nan 0.000 0.433 472 D N 1.356 121.773 120.400 0.028 0.000 2.702 472 D HA -0.201 5.141 4.640 1.170 0.000 0.233 472 D C 0.549 176.848 176.300 -0.002 0.000 1.164 472 D CA 1.724 55.732 54.000 0.013 0.000 0.638 472 D CB -0.933 39.869 40.800 0.002 0.000 1.041 472 D HN 1.098 nan 8.370 nan 0.000 0.422 473 G N 0.461 109.264 108.800 0.006 0.000 2.249 473 G HA2 -0.339 4.322 3.960 1.170 0.000 0.273 473 G HA3 -0.339 4.322 3.960 1.170 0.000 0.273 473 G C 0.178 175.042 174.900 -0.060 0.000 1.036 473 G CA 1.152 46.242 45.100 -0.017 0.000 0.824 473 G HN 0.772 nan 8.290 nan 0.000 0.504 474 K N -1.034 119.315 120.400 -0.085 0.000 2.502 474 K HA 0.775 5.797 4.320 1.170 0.000 0.257 474 K C -0.636 175.847 176.600 -0.195 0.000 0.938 474 K CA -1.401 54.812 56.287 -0.123 0.000 0.819 474 K CB 1.769 34.219 32.500 -0.083 0.000 1.333 474 K HN 0.082 nan 8.250 nan 0.000 0.434 475 L N 2.705 123.776 121.223 -0.253 0.000 2.265 475 L HA 0.354 5.396 4.340 1.170 0.000 0.289 475 L C -0.525 176.235 176.870 -0.183 0.000 1.033 475 L CA -0.907 53.729 54.840 -0.341 0.000 0.814 475 L CB 1.049 42.806 42.059 -0.505 0.000 1.203 475 L HN 0.617 nan 8.230 nan 0.000 0.423 476 N N 2.874 121.500 118.700 -0.123 0.000 2.443 476 N HA 0.127 5.569 4.740 1.170 0.000 0.295 476 N C 0.042 175.529 175.510 -0.038 0.000 1.076 476 N CA -0.363 52.647 53.050 -0.067 0.000 0.919 476 N CB 1.786 40.245 38.487 -0.047 0.000 1.176 476 N HN 0.608 nan 8.380 nan 0.000 0.487 477 D N 0.366 120.743 120.400 -0.038 0.000 3.012 477 D HA -0.188 5.154 4.640 1.170 0.000 0.222 477 D C -0.186 176.095 176.300 -0.032 0.000 1.167 477 D CA 0.384 54.364 54.000 -0.032 0.000 0.854 477 D CB -0.543 40.240 40.800 -0.028 0.000 1.107 477 D HN 0.391 nan 8.370 nan 0.000 0.421 478 L N 1.039 122.237 121.223 -0.041 0.000 2.601 478 L HA 0.054 5.095 4.340 1.170 0.000 0.277 478 L C 0.185 177.002 176.870 -0.087 0.000 1.219 478 L CA 1.059 55.868 54.840 -0.050 0.000 0.915 478 L CB 0.221 42.217 42.059 -0.104 0.000 1.160 478 L HN -0.037 nan 8.230 nan 0.000 0.494 479 K N 6.062 126.400 120.400 -0.103 0.000 2.469 479 K HA 0.570 5.592 4.320 1.170 0.000 0.254 479 K C -1.429 175.079 176.600 -0.153 0.000 0.939 479 K CA -0.880 55.340 56.287 -0.112 0.000 0.812 479 K CB 2.190 34.646 32.500 -0.074 0.000 1.301 479 K HN 0.344 nan 8.250 nan 0.000 0.433 480 I N 2.983 123.463 120.570 -0.150 0.000 2.382 480 I HA 0.187 5.058 4.170 1.170 0.000 0.286 480 I C 0.110 176.226 176.117 -0.000 0.000 1.002 480 I CA -0.439 60.776 61.300 -0.142 0.000 1.135 480 I CB 0.997 38.837 38.000 -0.267 0.000 1.288 480 I HN 0.731 nan 8.210 nan 0.000 0.448 481 K N 4.469 124.884 120.400 0.025 0.000 3.071 481 K HA -0.234 4.787 4.320 1.170 0.000 0.265 481 K C 1.014 177.629 176.600 0.026 0.000 1.060 481 K CA 0.631 56.947 56.287 0.048 0.000 0.767 481 K CB -1.365 31.186 32.500 0.085 0.000 1.241 481 K HN 1.181 nan 8.250 nan 0.000 0.486 482 G N -0.565 108.234 108.800 -0.002 0.000 2.205 482 G HA2 -0.293 4.369 3.960 1.170 0.000 0.261 482 G HA3 -0.293 4.369 3.960 1.170 0.000 0.261 482 G C -0.203 174.696 174.900 -0.003 0.000 0.980 482 G CA 0.674 45.770 45.100 -0.007 0.000 0.632 482 G HN 0.325 nan 8.290 nan 0.000 0.533 483 E N 1.035 121.241 120.200 0.009 0.000 2.179 483 E HA 0.487 5.539 4.350 1.170 0.000 0.275 483 E C -2.475 174.129 176.600 0.006 0.000 0.945 483 E CA -2.217 54.195 56.400 0.020 0.000 0.792 483 E CB 1.536 31.268 29.700 0.054 0.000 1.125 483 E HN 0.101 nan 8.360 nan 0.000 0.397 484 P HA -0.034 nan 4.420 nan 0.000 0.267 484 P C -0.309 176.989 177.300 -0.002 0.000 1.200 484 P CA -0.080 63.010 63.100 -0.016 0.000 0.772 484 P CB 0.486 32.182 31.700 -0.006 0.000 0.855 485 V N 3.009 122.885 119.914 -0.064 0.000 2.521 485 V HA 0.042 4.864 4.120 1.170 0.000 0.286 485 V C 0.566 176.685 176.094 0.041 0.000 1.034 485 V CA 0.407 62.652 62.300 -0.091 0.000 1.045 485 V CB 0.429 32.107 31.823 -0.242 0.000 0.974 485 V HN 0.533 nan 8.190 nan 0.000 0.480 486 D N 6.693 127.215 120.400 0.202 0.000 2.373 486 D HA 0.335 5.677 4.640 1.170 0.000 0.227 486 D C -1.625 174.781 176.300 0.176 0.000 1.091 486 D CA -2.317 51.777 54.000 0.156 0.000 0.840 486 D CB 2.099 42.984 40.800 0.142 0.000 1.060 486 D HN 0.166 nan 8.370 nan 0.000 0.502 487 P HA -0.165 nan 4.420 nan 0.000 0.217 487 P C 0.742 178.101 177.300 0.099 0.000 1.148 487 P CA 1.595 64.745 63.100 0.083 0.000 0.834 487 P CB 0.308 32.034 31.700 0.044 0.000 0.783 488 A N -1.509 121.360 122.820 0.082 0.000 2.021 488 A HA -0.016 5.006 4.320 1.170 0.000 0.216 488 A C 1.105 178.720 177.584 0.053 0.000 1.163 488 A CA 0.624 52.697 52.037 0.059 0.000 0.676 488 A CB -0.540 18.481 19.000 0.035 0.000 0.818 488 A HN 0.149 nan 8.150 nan 0.000 0.453 489 K N 0.959 121.393 120.400 0.056 0.000 2.219 489 K HA 0.319 5.341 4.320 1.170 0.000 0.258 489 K C -0.019 176.541 176.600 -0.066 0.000 1.008 489 K CA 0.478 56.727 56.287 -0.063 0.000 0.928 489 K CB 0.432 32.815 32.500 -0.195 0.000 0.983 489 K HN 0.386 nan 8.250 nan 0.000 0.484 490 T N -0.605 113.843 114.554 -0.176 0.000 2.829 490 T HA 0.434 5.486 4.350 1.170 0.000 0.282 490 T C -0.797 173.771 174.700 -0.221 0.000 0.990 490 T CA -0.717 61.350 62.100 -0.055 0.000 1.028 490 T CB 0.305 69.172 68.868 -0.002 0.000 0.951 490 T HN 0.314 nan 8.240 nan 0.000 0.460 491 Y N 0.577 120.952 120.300 0.125 0.000 2.562 491 Y HA 0.674 5.926 4.550 1.170 0.000 0.343 491 Y C 0.503 176.528 175.900 0.209 0.000 1.025 491 Y CA -1.443 56.770 58.100 0.188 0.000 1.082 491 Y CB 1.967 40.586 38.460 0.264 0.000 1.264 491 Y HN 0.716 nan 8.280 nan 0.000 0.478 492 R N 3.107 123.817 120.500 0.350 0.000 2.437 492 R HA 0.687 5.729 4.340 1.170 0.000 0.310 492 R C -1.320 175.011 176.300 0.053 0.000 0.955 492 R CA -0.745 55.468 56.100 0.188 0.000 0.851 492 R CB 0.964 31.313 30.300 0.082 0.000 1.161 492 R HN 0.882 nan 8.270 nan 0.000 0.446 493 M N 2.849 122.360 119.600 -0.149 0.000 2.535 493 M HA 0.754 5.936 4.480 1.170 0.000 0.314 493 M C -1.446 174.720 176.300 -0.223 0.000 1.153 493 M CA -0.522 54.430 55.300 -0.580 0.000 0.924 493 M CB 2.477 34.227 32.600 -1.417 0.000 1.710 493 M HN 0.554 nan 8.290 nan 0.000 0.451 494 A N 1.726 124.432 122.820 -0.190 0.000 2.337 494 A HA 0.958 5.980 4.320 1.170 0.000 0.331 494 A C -0.348 177.230 177.584 -0.009 0.000 1.137 494 A CA -0.391 51.634 52.037 -0.021 0.000 0.807 494 A CB 1.796 20.800 19.000 0.007 0.000 1.250 494 A HN 1.028 nan 8.150 nan 0.000 0.468 495 T N -0.182 114.406 114.554 0.058 0.000 2.661 495 T HA 0.461 5.513 4.350 1.170 0.000 0.305 495 T C -1.719 173.044 174.700 0.105 0.000 1.535 495 T CA -0.471 61.679 62.100 0.083 0.000 1.000 495 T CB 0.349 69.281 68.868 0.108 0.000 1.811 495 T HN 0.485 nan 8.240 nan 0.000 0.471 496 L N 3.438 124.731 121.223 0.117 0.000 2.352 496 L HA 0.464 5.506 4.340 1.170 0.000 0.269 496 L C 1.904 178.865 176.870 0.151 0.000 1.034 496 L CA -0.433 54.491 54.840 0.140 0.000 0.806 496 L CB 1.130 43.289 42.059 0.166 0.000 1.244 496 L HN 0.938 nan 8.230 nan 0.000 0.447 497 N N 1.271 120.059 118.700 0.146 0.000 2.205 497 N HA -0.287 5.155 4.740 1.170 0.000 0.186 497 N C 1.618 177.176 175.510 0.081 0.000 1.015 497 N CA 1.408 54.538 53.050 0.132 0.000 0.862 497 N CB -0.715 37.830 38.487 0.097 0.000 0.986 497 N HN 0.611 nan 8.380 nan 0.000 0.429 498 F N 2.100 122.040 119.950 -0.018 0.000 2.065 498 F HA -0.211 5.023 4.527 1.179 0.000 0.298 498 F C 1.737 177.490 175.800 -0.079 0.000 1.112 498 F CA 2.054 60.020 58.000 -0.057 0.000 1.212 498 F CB -0.611 38.352 39.000 -0.062 0.000 0.975 498 F HN 0.010 nan 8.300 nan 0.000 0.476 499 N N 0.363 119.010 118.700 -0.089 0.000 2.171 499 N HA -0.042 5.399 4.740 1.170 0.000 0.184 499 N C 1.945 177.394 175.510 -0.102 0.000 1.021 499 N CA 1.284 54.174 53.050 -0.267 0.000 0.854 499 N CB -0.620 37.713 38.487 -0.258 0.000 0.994 499 N HN 0.401 nan 8.380 nan 0.000 0.426 500 A N 0.367 123.184 122.820 -0.005 0.000 1.978 500 A HA -0.152 4.870 4.320 1.170 0.000 0.220 500 A C 2.019 179.513 177.584 -0.149 0.000 1.170 500 A CA 1.987 54.018 52.037 -0.010 0.000 0.636 500 A CB -1.193 17.868 19.000 0.102 0.000 0.810 500 A HN 0.480 nan 8.150 nan 0.000 0.448 501 T N -4.268 110.184 114.554 -0.170 0.000 3.169 501 T HA 0.419 5.470 4.350 1.170 0.000 0.250 501 T C 1.199 175.794 174.700 -0.176 0.000 1.111 501 T CA 0.982 62.966 62.100 -0.193 0.000 1.010 501 T CB 0.017 68.783 68.868 -0.171 0.000 0.984 501 T HN 1.677 nan 8.240 nan 0.000 0.537 502 G N 0.314 109.016 108.800 -0.165 0.000 2.163 502 G HA2 -0.042 4.620 3.960 1.170 0.000 0.213 502 G HA3 -0.042 4.620 3.960 1.170 0.000 0.213 502 G C 0.412 175.173 174.900 -0.231 0.000 0.991 502 G CA -0.391 44.634 45.100 -0.124 0.000 0.653 502 G HN 0.974 nan 8.290 nan 0.000 0.518 503 G N -0.397 108.077 108.800 -0.545 0.000 2.491 503 G HA2 0.449 5.111 3.960 1.170 0.000 0.238 503 G HA3 0.449 5.111 3.960 1.170 0.000 0.238 503 G C 0.606 175.207 174.900 -0.498 0.000 1.277 503 G CA 0.955 45.462 45.100 -0.989 0.000 0.851 503 G HN 0.732 nan 8.290 nan 0.000 0.573 504 D N -0.230 120.080 120.400 -0.150 0.000 2.983 504 D HA -0.192 5.150 4.640 1.170 0.000 0.225 504 D C 1.606 178.026 176.300 0.200 0.000 1.174 504 D CA 2.606 56.699 54.000 0.155 0.000 0.831 504 D CB -1.231 39.748 40.800 0.297 0.000 1.104 504 D HN 1.759 nan 8.370 nan 0.000 0.421 505 G N -1.242 107.609 108.800 0.086 0.000 2.160 505 G HA2 -0.377 4.284 3.960 1.170 0.000 0.251 505 G HA3 -0.377 4.284 3.960 1.170 0.000 0.251 505 G C 0.126 175.082 174.900 0.093 0.000 1.008 505 G CA 0.353 45.492 45.100 0.064 0.000 0.724 505 G HN 0.417 nan 8.290 nan 0.000 0.514 506 Y N 0.351 120.595 120.300 -0.093 0.000 2.336 506 Y HA 0.433 5.686 4.550 1.171 0.000 0.331 506 Y C -1.491 174.370 175.900 -0.064 0.000 1.211 506 Y CA -2.168 55.877 58.100 -0.092 0.000 1.346 506 Y CB 0.421 38.853 38.460 -0.047 0.000 1.271 506 Y HN 0.000 nan 8.280 nan 0.000 0.538 507 P HA 0.048 nan 4.420 nan 0.000 0.264 507 P C -0.470 176.938 177.300 0.180 0.000 1.193 507 P CA 0.175 63.322 63.100 0.079 0.000 0.763 507 P CB 0.406 32.155 31.700 0.081 0.000 0.810 508 R N 2.664 123.207 120.500 0.072 0.000 2.623 508 R HA 0.142 5.184 4.340 1.170 0.000 0.271 508 R C 0.934 177.232 176.300 -0.003 0.000 1.043 508 R CA 0.150 56.252 56.100 0.003 0.000 1.083 508 R CB 0.210 30.478 30.300 -0.053 0.000 0.974 508 R HN 0.568 nan 8.270 nan 0.000 0.436 509 L N 1.569 122.720 121.223 -0.121 0.000 2.840 509 L HA 0.010 5.052 4.340 1.170 0.000 0.249 509 L C 1.518 178.112 176.870 -0.460 0.000 1.119 509 L CA 0.041 54.772 54.840 -0.181 0.000 0.930 509 L CB 0.131 42.111 42.059 -0.131 0.000 1.295 509 L HN 0.725 nan 8.230 nan 0.000 0.534 510 D N 0.409 120.385 120.400 -0.707 0.000 2.312 510 D HA -0.169 5.173 4.640 1.170 0.000 0.211 510 D C 0.773 176.831 176.300 -0.402 0.000 0.964 510 D CA 0.778 54.157 54.000 -1.036 0.000 0.877 510 D CB -0.294 40.018 40.800 -0.814 0.000 0.924 510 D HN 0.406 nan 8.370 nan 0.000 0.515 511 N N 0.330 118.889 118.700 -0.235 0.000 2.380 511 N HA 0.089 5.531 4.740 1.170 0.000 0.255 511 N C -0.514 174.957 175.510 -0.065 0.000 1.158 511 N CA -0.392 52.591 53.050 -0.112 0.000 0.878 511 N CB 0.249 38.688 38.487 -0.081 0.000 1.138 511 N HN 0.059 nan 8.380 nan 0.000 0.509 512 K N 0.158 120.520 120.400 -0.063 0.000 2.395 512 K HA 0.542 5.563 4.320 1.170 0.000 0.247 512 K C -2.808 173.805 176.600 0.022 0.000 0.973 512 K CA -1.801 54.479 56.287 -0.012 0.000 0.828 512 K CB 1.806 34.304 32.500 -0.004 0.000 1.272 512 K HN -0.013 nan 8.250 nan 0.000 0.439 513 P HA 0.137 nan 4.420 nan 0.000 0.274 513 P C 0.302 177.635 177.300 0.056 0.000 1.231 513 P CA 0.272 63.396 63.100 0.040 0.000 0.790 513 P CB 0.650 32.369 31.700 0.032 0.000 0.951 514 G N -0.220 108.610 108.800 0.050 0.000 2.175 514 G HA2 -0.262 4.399 3.960 1.170 0.000 0.244 514 G HA3 -0.262 4.399 3.960 1.170 0.000 0.244 514 G C -0.220 174.690 174.900 0.018 0.000 0.982 514 G CA -0.254 44.874 45.100 0.046 0.000 0.641 514 G HN 0.561 nan 8.290 nan 0.000 0.527 515 Y N 0.827 121.053 120.300 -0.123 0.000 2.299 515 Y HA 0.576 5.827 4.550 1.168 0.000 0.326 515 Y C -0.030 175.684 175.900 -0.311 0.000 1.164 515 Y CA -0.638 57.341 58.100 -0.202 0.000 1.234 515 Y CB 1.517 39.896 38.460 -0.136 0.000 1.219 515 Y HN 0.252 nan 8.280 nan 0.000 0.497 516 V N 6.528 125.703 119.914 -1.232 0.000 2.733 516 V HA 0.213 5.035 4.120 1.170 0.000 0.306 516 V C -0.935 174.464 176.094 -1.159 0.000 1.084 516 V CA -1.312 60.329 62.300 -1.098 0.000 0.905 516 V CB 1.878 33.008 31.823 -1.154 0.000 1.010 516 V HN 0.820 nan 8.190 nan 0.000 0.424 517 N N 2.439 120.672 118.700 -0.779 0.000 2.439 517 N HA 0.130 5.572 4.740 1.170 0.000 0.249 517 N C 1.144 176.427 175.510 -0.379 0.000 1.003 517 N CA 0.386 53.139 53.050 -0.495 0.000 0.942 517 N CB 2.057 40.385 38.487 -0.266 0.000 1.115 517 N HN 0.880 nan 8.380 nan 0.000 0.505 518 T N 0.621 114.963 114.554 -0.353 0.000 3.055 518 T HA 0.108 5.160 4.350 1.170 0.000 0.265 518 T C 1.351 175.626 174.700 -0.708 0.000 1.111 518 T CA 0.902 62.671 62.100 -0.551 0.000 1.118 518 T CB -0.269 68.222 68.868 -0.630 0.000 0.909 518 T HN 0.640 nan 8.240 nan 0.000 0.501 519 G N 0.963 109.549 108.800 -0.356 0.000 2.184 519 G HA2 -0.227 4.434 3.960 1.170 0.000 0.264 519 G HA3 -0.227 4.434 3.960 1.170 0.000 0.264 519 G C -0.118 174.743 174.900 -0.065 0.000 0.975 519 G CA 0.117 45.096 45.100 -0.202 0.000 0.642 519 G HN 0.561 nan 8.290 nan 0.000 0.536 520 F N 1.834 121.809 119.950 0.040 0.000 2.467 520 F HA 0.474 5.702 4.527 1.168 0.000 0.362 520 F C 1.200 177.038 175.800 0.062 0.000 1.090 520 F CA -1.811 56.219 58.000 0.050 0.000 1.202 520 F CB 0.421 39.451 39.000 0.050 0.000 1.113 520 F HN -0.075 nan 8.300 nan 0.000 0.541 521 I N 4.479 125.208 120.570 0.264 0.000 2.618 521 I HA -0.049 4.823 4.170 1.170 0.000 0.284 521 I C 1.285 177.508 176.117 0.177 0.000 1.146 521 I CA -0.214 61.201 61.300 0.191 0.000 1.425 521 I CB 0.403 38.506 38.000 0.172 0.000 1.383 521 I HN 0.599 nan 8.210 nan 0.000 0.562 522 D N 6.113 126.606 120.400 0.155 0.000 2.154 522 D HA -0.272 5.070 4.640 1.170 0.000 0.190 522 D C 1.794 178.167 176.300 0.122 0.000 1.003 522 D CA 1.989 56.067 54.000 0.130 0.000 0.849 522 D CB -0.369 40.501 40.800 0.116 0.000 0.942 522 D HN 0.585 nan 8.370 nan 0.000 0.446 523 A N 0.656 123.553 122.820 0.128 0.000 1.908 523 A HA -0.213 4.809 4.320 1.170 0.000 0.218 523 A C 2.174 179.911 177.584 0.255 0.000 1.181 523 A CA 1.803 53.938 52.037 0.164 0.000 0.627 523 A CB -0.466 18.608 19.000 0.122 0.000 0.818 523 A HN 0.206 nan 8.150 nan 0.000 0.445 524 E N -0.153 120.174 120.200 0.211 0.000 2.106 524 E HA -0.098 4.953 4.350 1.170 0.000 0.192 524 E C 2.170 178.804 176.600 0.057 0.000 0.984 524 E CA 1.236 57.706 56.400 0.116 0.000 0.806 524 E CB -0.525 29.225 29.700 0.084 0.000 0.750 524 E HN 0.434 nan 8.360 nan 0.000 0.458 525 V N 1.614 121.573 119.914 0.075 0.000 2.358 525 V HA -0.218 4.604 4.120 1.170 0.000 0.246 525 V C 2.431 178.572 176.094 0.078 0.000 1.047 525 V CA 1.284 63.609 62.300 0.041 0.000 1.035 525 V CB -0.480 31.381 31.823 0.063 0.000 0.658 525 V HN 0.157 nan 8.190 nan 0.000 0.452 526 L N 0.630 121.911 121.223 0.096 0.000 2.046 526 L HA -0.168 4.874 4.340 1.170 0.000 0.208 526 L C 2.441 179.398 176.870 0.145 0.000 1.077 526 L CA 2.239 57.148 54.840 0.114 0.000 0.747 526 L CB -0.869 41.243 42.059 0.087 0.000 0.896 526 L HN 0.303 nan 8.230 nan 0.000 0.432 527 K N -0.503 119.977 120.400 0.133 0.000 2.009 527 K HA -0.206 4.815 4.320 1.170 0.000 0.210 527 K C 1.965 178.583 176.600 0.029 0.000 1.049 527 K CA 1.655 57.996 56.287 0.090 0.000 0.929 527 K CB -0.342 32.170 32.500 0.020 0.000 0.714 527 K HN 0.422 nan 8.250 nan 0.000 0.440 528 A N 0.309 123.135 122.820 0.011 0.000 1.933 528 A HA -0.199 4.823 4.320 1.170 0.000 0.218 528 A C 2.084 179.686 177.584 0.030 0.000 1.175 528 A CA 1.487 53.517 52.037 -0.012 0.000 0.628 528 A CB -0.870 18.105 19.000 -0.042 0.000 0.814 528 A HN 0.627 nan 8.150 nan 0.000 0.444 529 Y N 0.348 120.633 120.300 -0.025 0.000 2.163 529 Y HA -0.141 5.111 4.550 1.170 0.000 0.288 529 Y C 2.004 177.908 175.900 0.007 0.000 1.136 529 Y CA 1.632 59.729 58.100 -0.005 0.000 1.147 529 Y CB -0.260 38.203 38.460 0.005 0.000 0.987 529 Y HN 0.261 nan 8.280 nan 0.000 0.509 530 I N 0.201 120.800 120.570 0.049 0.000 2.163 530 I HA -0.404 4.468 4.170 1.170 0.000 0.243 530 I C 2.457 178.522 176.117 -0.088 0.000 1.085 530 I CA 1.808 63.093 61.300 -0.024 0.000 1.347 530 I CB -0.580 37.448 38.000 0.047 0.000 1.044 530 I HN 0.327 nan 8.210 nan 0.000 0.408 531 Q N 0.885 120.649 119.800 -0.060 0.000 2.077 531 Q HA -0.278 4.764 4.340 1.170 0.000 0.206 531 Q C 2.143 178.087 176.000 -0.093 0.000 0.989 531 Q CA 2.258 58.022 55.803 -0.065 0.000 0.853 531 Q CB -0.225 28.478 28.738 -0.058 0.000 0.907 531 Q HN 0.592 nan 8.270 nan 0.000 0.418 532 K N -0.827 119.494 120.400 -0.131 0.000 2.365 532 K HA 0.100 5.122 4.320 1.170 0.000 0.197 532 K C 1.400 177.890 176.600 -0.183 0.000 1.042 532 K CA 1.170 57.376 56.287 -0.136 0.000 0.987 532 K CB 0.363 32.791 32.500 -0.119 0.000 0.779 532 K HN -0.088 nan 8.250 nan 0.000 0.484 533 S N 0.575 116.107 115.700 -0.280 0.000 2.524 533 S HA 0.041 5.213 4.470 1.170 0.000 0.215 533 S C 0.489 175.018 174.600 -0.120 0.000 0.986 533 S CA -0.479 57.557 58.200 -0.273 0.000 0.911 533 S CB 0.505 63.363 63.200 -0.570 0.000 0.805 533 S HN 0.313 nan 8.310 nan 0.000 0.501 534 S N 3.083 118.728 115.700 -0.092 0.000 2.562 534 S HA 0.280 5.452 4.470 1.170 0.000 0.281 534 S C -2.537 172.048 174.600 -0.024 0.000 1.333 534 S CA -1.123 57.056 58.200 -0.035 0.000 1.052 534 S CB 0.105 63.288 63.200 -0.028 0.000 0.884 534 S HN 0.051 nan 8.310 nan 0.000 0.506 535 P HA 0.274 nan 4.420 nan 0.000 0.275 535 P C -1.046 176.277 177.300 0.039 0.000 1.227 535 P CA -0.278 62.831 63.100 0.016 0.000 0.781 535 P CB 0.373 32.082 31.700 0.016 0.000 0.906 536 L N 2.530 123.795 121.223 0.070 0.000 2.292 536 L HA 0.307 5.349 4.340 1.170 0.000 0.284 536 L C 0.496 177.450 176.870 0.140 0.000 1.065 536 L CA -0.400 54.527 54.840 0.145 0.000 0.806 536 L CB 0.635 42.800 42.059 0.178 0.000 1.175 536 L HN 0.325 nan 8.230 nan 0.000 0.431 537 D N 2.314 122.800 120.400 0.143 0.000 2.443 537 D HA 0.139 5.481 4.640 1.170 0.000 0.221 537 D C 0.946 177.330 176.300 0.141 0.000 1.097 537 D CA -0.571 53.485 54.000 0.093 0.000 0.865 537 D CB 1.782 42.599 40.800 0.029 0.000 1.034 537 D HN 0.332 nan 8.370 nan 0.000 0.511 538 V N 2.172 122.187 119.914 0.170 0.000 2.982 538 V HA -0.159 4.663 4.120 1.170 0.000 0.265 538 V C 1.939 178.123 176.094 0.149 0.000 1.122 538 V CA 1.811 64.247 62.300 0.226 0.000 1.143 538 V CB -0.692 31.228 31.823 0.162 0.000 0.726 538 V HN 0.443 nan 8.190 nan 0.000 0.507 539 S N 0.287 116.028 115.700 0.068 0.000 2.399 539 S HA -0.113 5.059 4.470 1.170 0.000 0.231 539 S C 1.744 176.326 174.600 -0.030 0.000 1.022 539 S CA 1.747 59.963 58.200 0.027 0.000 0.983 539 S CB -0.398 62.809 63.200 0.011 0.000 0.803 539 S HN 0.574 nan 8.310 nan 0.000 0.480 540 V N 0.357 120.189 119.914 -0.137 0.000 2.970 540 V HA -0.016 4.806 4.120 1.170 0.000 0.260 540 V C 1.197 177.043 176.094 -0.413 0.000 1.100 540 V CA 1.193 63.298 62.300 -0.325 0.000 1.122 540 V CB -0.892 30.622 31.823 -0.515 0.000 0.721 540 V HN 0.605 nan 8.190 nan 0.000 0.483 541 Y N -0.489 119.856 120.300 0.076 0.000 2.507 541 Y HA 0.343 5.596 4.550 1.172 0.000 0.254 541 Y C 1.079 177.026 175.900 0.078 0.000 1.171 541 Y CA -0.998 57.151 58.100 0.083 0.000 1.238 541 Y CB 0.086 38.601 38.460 0.092 0.000 1.148 541 Y HN 0.253 nan 8.280 nan 0.000 0.525 542 E N 3.038 123.331 120.200 0.155 0.000 2.299 542 E HA 0.140 5.192 4.350 1.170 0.000 0.272 542 E C -2.532 174.134 176.600 0.111 0.000 1.043 542 E CA -2.059 54.418 56.400 0.128 0.000 0.895 542 E CB 0.713 30.467 29.700 0.090 0.000 1.011 542 E HN 0.026 nan 8.360 nan 0.000 0.432 543 P HA 0.035 nan 4.420 nan 0.000 0.271 543 P C -0.547 176.804 177.300 0.086 0.000 1.220 543 P CA -0.055 63.114 63.100 0.115 0.000 0.768 543 P CB 0.626 32.414 31.700 0.147 0.000 0.848 544 K N 2.268 122.705 120.400 0.061 0.000 2.514 544 K HA 0.261 5.282 4.320 1.170 0.000 0.207 544 K C 0.974 177.592 176.600 0.030 0.000 1.035 544 K CA 0.047 56.359 56.287 0.042 0.000 1.113 544 K CB 0.023 32.538 32.500 0.026 0.000 0.846 544 K HN 0.786 nan 8.250 nan 0.000 0.491 545 G N 1.877 110.702 108.800 0.040 0.000 2.147 545 G HA2 -0.296 4.365 3.960 1.170 0.000 0.244 545 G HA3 -0.296 4.365 3.960 1.170 0.000 0.244 545 G C 0.642 175.508 174.900 -0.057 0.000 1.005 545 G CA 0.519 45.632 45.100 0.022 0.000 0.713 545 G HN 0.304 nan 8.290 nan 0.000 0.515 546 E N -0.749 119.402 120.200 -0.082 0.000 2.130 546 E HA 0.064 5.116 4.350 1.170 0.000 0.196 546 E C 1.756 178.131 176.600 -0.375 0.000 0.998 546 E CA 1.506 57.802 56.400 -0.173 0.000 0.806 546 E CB -0.046 29.569 29.700 -0.142 0.000 0.738 546 E HN 1.282 nan 8.360 nan 0.000 0.459 547 V N -2.205 117.438 119.914 -0.451 0.000 2.459 547 V HA 0.717 5.539 4.120 1.170 0.000 0.295 547 V C -0.037 175.754 176.094 -0.505 0.000 1.029 547 V CA -0.793 60.948 62.300 -0.932 0.000 0.874 547 V CB 2.184 33.274 31.823 -1.222 0.000 0.985 547 V HN -0.094 nan 8.190 nan 0.000 0.438 548 S N 3.590 118.970 115.700 -0.532 0.000 2.661 548 S HA 0.778 5.950 4.470 1.170 0.000 0.285 548 S C -1.486 172.990 174.600 -0.207 0.000 1.138 548 S CA -0.605 57.515 58.200 -0.134 0.000 0.855 548 S CB 1.982 65.169 63.200 -0.021 0.000 1.136 548 S HN 0.860 nan 8.310 nan 0.000 0.484 549 W N 0.868 122.273 121.300 0.176 0.000 3.032 549 W HA 0.545 5.909 4.660 1.173 0.000 0.335 549 W C -0.397 176.185 176.519 0.106 0.000 1.154 549 W CA -0.474 56.967 57.345 0.161 0.000 1.204 549 W CB 1.982 31.549 29.460 0.179 0.000 1.416 549 W HN 0.611 nan 8.180 nan 0.000 0.521 550 Q N 0.000 119.975 119.800 0.292 0.000 2.315 550 Q HA 0.000 5.042 4.340 1.170 0.000 0.214 550 Q CA 0.000 55.911 55.803 0.179 0.000 1.022 550 Q CB 0.000 28.806 28.738 0.113 0.000 1.108 550 Q HN 0.000 nan 8.270 nan 0.000 0.481