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 1mio_1_D DATA FIRST_RESID 2 DATA SEQUENCE LDATPKEIVE RKALRINPAK TCQPVGAMYA ALGIHNCLPH SHGSQGCCSY DATA SEQUENCE HRTVLSRHFK EPAMASTSSF TEGASVFGGG SNIKTAVKNI FSLYNPDIIA DATA SEQUENCE VHTTCLSETL GDDLPTYISQ MEDAGSIPEG KLVIHTNTPS YVGSHVTGFA DATA SEQUENCE NMVQGIVNYL SENTGAKNGK INVIPGFVGP ADMREIKRLF EAMDIPYIMF DATA SEQUENCE PDTSGVLDGP TTGEYKMYPE GGTKIEDLKD TGNSDLTLSL GSYASDLGAK DATA SEQUENCE TLEKKCKVPF KTLRTPIGVS ATDEFIMALS EATGKEVPAS IEEERGQLID DATA SEQUENCE LMIDAQQYLQ GKKVALLGDP DEIIALSKFI IELGAIPKYV VTGTPGMKFQ DATA SEQUENCE KEIDAMLAEA GIEGSKVKVE GDFFDVHQWI KNEGVDLLIS NTYGKFIARE DATA SEQUENCE ENIPFVRFGF PIMDRYGHYY NPKVGYKGAI RLVEEITNVI LDKIERECTE DATA SEQUENCE EDFEVVR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.929 176.870 0.098 0.000 1.165 2 L CA 0.000 54.910 54.840 0.116 0.000 0.813 2 L CB 0.000 42.173 42.059 0.191 0.000 0.961 3 D N 0.827 121.271 120.400 0.074 0.000 3.387 3 D HA 0.484 5.094 4.640 -0.050 0.000 0.216 3 D C 1.403 177.745 176.300 0.069 0.000 1.147 3 D CA 0.390 54.441 54.000 0.084 0.000 1.258 3 D CB 0.192 41.022 40.800 0.051 0.000 0.945 3 D HN 0.176 nan 8.370 nan 0.000 0.225 4 A N -0.774 122.067 122.820 0.036 0.000 2.677 4 A HA -0.180 4.110 4.320 -0.050 0.000 0.314 4 A C 0.442 178.064 177.584 0.063 0.000 1.510 4 A CA 1.481 53.539 52.037 0.035 0.000 1.018 4 A CB -2.584 16.437 19.000 0.036 0.000 0.911 4 A HN 0.473 nan 8.150 nan 0.000 0.498 5 T N 2.573 117.126 114.554 -0.001 0.000 2.749 5 T HA 0.468 4.788 4.350 -0.050 0.000 0.295 5 T C -2.176 172.442 174.700 -0.138 0.000 0.936 5 T CA -0.699 61.334 62.100 -0.113 0.000 1.060 5 T CB 1.013 69.600 68.868 -0.468 0.000 0.904 5 T HN 0.361 nan 8.240 nan 0.000 0.500 6 P HA 0.010 nan 4.420 nan 0.000 0.260 6 P C 0.883 178.108 177.300 -0.126 0.000 1.185 6 P CA -0.118 62.956 63.100 -0.043 0.000 0.763 6 P CB 0.798 32.519 31.700 0.035 0.000 0.776 7 K N 3.923 124.254 120.400 -0.114 0.000 2.063 7 K HA -0.165 4.125 4.320 -0.050 0.000 0.208 7 K C 0.259 176.813 176.600 -0.076 0.000 1.048 7 K CA 1.246 57.460 56.287 -0.121 0.000 0.928 7 K CB -0.115 32.337 32.500 -0.079 0.000 0.713 7 K HN 0.602 nan 8.250 nan 0.000 0.442 8 E N 1.921 122.096 120.200 -0.042 0.000 2.463 8 E HA 0.026 4.346 4.350 -0.050 0.000 0.248 8 E C -0.287 176.312 176.600 -0.002 0.000 1.106 8 E CA 0.022 56.414 56.400 -0.013 0.000 0.946 8 E CB -0.118 29.580 29.700 -0.003 0.000 0.971 8 E HN 0.158 nan 8.360 nan 0.000 0.478 9 I N 3.679 124.258 120.570 0.014 0.000 2.710 9 I HA -0.021 4.119 4.170 -0.050 0.000 0.286 9 I C 0.094 176.248 176.117 0.060 0.000 1.181 9 I CA -0.093 61.233 61.300 0.044 0.000 1.430 9 I CB 0.356 38.406 38.000 0.083 0.000 1.367 9 I HN 0.494 nan 8.210 nan 0.000 0.577 10 V N 3.439 123.405 119.914 0.088 0.000 2.823 10 V HA 0.565 4.655 4.120 -0.050 0.000 0.312 10 V C -0.476 175.684 176.094 0.110 0.000 1.072 10 V CA -0.920 61.434 62.300 0.090 0.000 0.937 10 V CB 1.982 33.864 31.823 0.098 0.000 1.013 10 V HN 0.516 nan 8.190 nan 0.000 0.430 11 E N 2.319 122.570 120.200 0.086 0.000 2.166 11 E HA 0.587 4.907 4.350 -0.050 0.000 0.275 11 E C -0.923 175.714 176.600 0.061 0.000 0.941 11 E CA -0.552 55.900 56.400 0.087 0.000 0.784 11 E CB 2.518 32.264 29.700 0.076 0.000 1.115 11 E HN 0.663 nan 8.360 nan 0.000 0.399 12 R N 1.993 122.525 120.500 0.054 0.000 2.599 12 R HA 0.328 4.638 4.340 -0.050 0.000 0.295 12 R C 0.887 177.198 176.300 0.017 0.000 0.963 12 R CA -0.715 55.397 56.100 0.020 0.000 0.883 12 R CB 1.507 31.800 30.300 -0.012 0.000 1.171 12 R HN 0.137 nan 8.270 nan 0.000 0.450 13 K N 1.104 121.509 120.400 0.007 0.000 2.202 13 K HA 0.145 4.435 4.320 -0.050 0.000 0.201 13 K C 1.116 177.715 176.600 -0.002 0.000 1.051 13 K CA 1.147 57.439 56.287 0.008 0.000 0.977 13 K CB 0.499 33.004 32.500 0.008 0.000 0.792 13 K HN 0.610 nan 8.250 nan 0.000 0.469 14 A N -0.002 122.809 122.820 -0.015 0.000 2.377 14 A HA 0.200 4.490 4.320 -0.050 0.000 0.209 14 A C 0.165 177.724 177.584 -0.041 0.000 1.359 14 A CA -0.272 51.752 52.037 -0.022 0.000 1.026 14 A CB 0.381 19.370 19.000 -0.019 0.000 1.224 14 A HN 0.120 nan 8.150 nan 0.000 0.528 15 L N 1.318 122.504 121.223 -0.061 0.000 2.260 15 L HA 0.663 4.973 4.340 -0.050 0.000 0.289 15 L C -0.215 176.588 176.870 -0.112 0.000 1.057 15 L CA -0.403 54.379 54.840 -0.097 0.000 0.811 15 L CB 0.841 42.822 42.059 -0.129 0.000 1.184 15 L HN 0.216 nan 8.230 nan 0.000 0.429 16 R N 5.517 125.956 120.500 -0.101 0.000 2.295 16 R HA 0.686 4.996 4.340 -0.050 0.000 0.324 16 R C -1.498 174.720 176.300 -0.137 0.000 0.968 16 R CA -0.319 55.723 56.100 -0.095 0.000 0.837 16 R CB 0.466 30.734 30.300 -0.054 0.000 1.133 16 R HN 0.674 nan 8.270 nan 0.000 0.450 17 I N 3.572 124.039 120.570 -0.172 0.000 2.509 17 I HA 0.315 4.455 4.170 -0.050 0.000 0.293 17 I C -0.150 175.909 176.117 -0.096 0.000 1.020 17 I CA -0.999 60.169 61.300 -0.219 0.000 1.088 17 I CB 1.980 39.688 38.000 -0.486 0.000 1.267 17 I HN 0.799 nan 8.210 nan 0.000 0.430 18 N N 4.079 122.718 118.700 -0.102 0.000 2.642 18 N HA -0.131 4.579 4.740 -0.050 0.000 0.269 18 N C -2.494 173.080 175.510 0.106 0.000 1.073 18 N CA -0.353 52.662 53.050 -0.058 0.000 0.748 18 N CB -0.752 37.734 38.487 -0.002 0.000 0.894 18 N HN 0.381 nan 8.380 nan 0.000 0.548 19 P HA 0.115 nan 4.420 nan 0.000 0.275 19 P C -0.441 176.973 177.300 0.190 0.000 1.228 19 P CA -0.098 63.043 63.100 0.069 0.000 0.786 19 P CB 1.139 32.845 31.700 0.010 0.000 0.927 20 A N 3.225 126.085 122.820 0.066 0.000 3.012 20 A HA 0.320 4.610 4.320 -0.050 0.000 0.295 20 A C 0.492 178.115 177.584 0.065 0.000 1.338 20 A CA -0.096 51.950 52.037 0.014 0.000 0.981 20 A CB -0.718 18.086 19.000 -0.327 0.000 1.091 20 A HN 0.636 nan 8.150 nan 0.000 0.602 21 K N -2.372 118.099 120.400 0.118 0.000 2.615 21 K HA 0.734 5.024 4.320 -0.050 0.000 0.291 21 K C -0.920 175.751 176.600 0.117 0.000 1.017 21 K CA -0.659 55.732 56.287 0.173 0.000 0.882 21 K CB 1.057 33.618 32.500 0.102 0.000 1.522 21 K HN -0.048 nan 8.250 nan 0.000 0.412 22 T N -0.352 114.273 114.554 0.118 0.000 2.841 22 T HA 0.498 4.818 4.350 -0.050 0.000 0.296 22 T C -0.859 173.891 174.700 0.082 0.000 1.166 22 T CA -0.651 61.460 62.100 0.019 0.000 1.007 22 T CB 0.928 69.734 68.868 -0.103 0.000 1.253 22 T HN 0.884 nan 8.240 nan 0.000 0.511 23 C N 2.857 122.165 119.300 0.012 0.000 2.601 23 C HA 0.458 4.888 4.460 -0.050 0.000 0.409 23 C C 2.059 177.011 174.990 -0.065 0.000 1.293 23 C CA -0.463 58.552 59.018 -0.006 0.000 2.101 23 C CB -0.326 27.424 27.740 0.016 0.000 2.639 23 C HN 0.999 nan 8.230 nan 0.000 0.592 24 Q N 2.704 122.473 119.800 -0.052 0.000 2.084 24 Q HA -0.224 4.086 4.340 -0.050 0.000 0.215 24 Q C -0.186 175.744 176.000 -0.117 0.000 1.020 24 Q CA 2.815 58.573 55.803 -0.076 0.000 0.887 24 Q CB -1.655 27.036 28.738 -0.080 0.000 0.975 24 Q HN 0.745 nan 8.270 nan 0.000 0.413 25 P HA -0.193 nan 4.420 nan 0.000 0.218 25 P C 1.607 178.729 177.300 -0.297 0.000 1.152 25 P CA 1.445 64.438 63.100 -0.178 0.000 0.857 25 P CB -0.242 31.532 31.700 0.123 0.000 0.787 26 V N -0.154 119.560 119.914 -0.333 0.000 2.809 26 V HA -0.027 4.063 4.120 -0.050 0.000 0.256 26 V C 2.399 178.495 176.094 0.004 0.000 1.080 26 V CA 2.242 64.444 62.300 -0.164 0.000 1.102 26 V CB -1.356 30.355 31.823 -0.186 0.000 0.705 26 V HN 0.137 nan 8.190 nan 0.000 0.475 27 G N -0.547 108.267 108.800 0.023 0.000 2.402 27 G HA2 -0.156 3.774 3.960 -0.050 0.000 0.216 27 G HA3 -0.156 3.774 3.960 -0.050 0.000 0.216 27 G C 1.747 176.787 174.900 0.233 0.000 1.162 27 G CA 0.843 46.096 45.100 0.254 0.000 0.777 27 G HN 0.674 nan 8.290 nan 0.000 0.539 28 A N 0.470 123.264 122.820 -0.042 0.000 1.933 28 A HA 0.037 4.327 4.320 -0.050 0.000 0.218 28 A C 2.315 179.773 177.584 -0.209 0.000 1.175 28 A CA 1.843 53.770 52.037 -0.184 0.000 0.628 28 A CB -0.364 18.435 19.000 -0.336 0.000 0.814 28 A HN 0.420 nan 8.150 nan 0.000 0.444 29 M N -2.052 117.418 119.600 -0.216 0.000 2.175 29 M HA -0.128 4.322 4.480 -0.050 0.000 0.264 29 M C 2.092 178.423 176.300 0.052 0.000 1.063 29 M CA 1.924 57.217 55.300 -0.011 0.000 1.119 29 M CB -0.264 32.385 32.600 0.082 0.000 1.377 29 M HN 0.533 nan 8.290 nan 0.000 0.415 30 Y N 0.833 121.138 120.300 0.007 0.000 2.114 30 Y HA -0.151 4.368 4.550 -0.050 0.000 0.284 30 Y C 2.274 178.178 175.900 0.007 0.000 1.143 30 Y CA 1.907 60.014 58.100 0.012 0.000 1.135 30 Y CB -0.813 37.696 38.460 0.081 0.000 0.980 30 Y HN 0.298 nan 8.280 nan 0.000 0.499 31 A N 0.512 123.229 122.820 -0.172 0.000 1.902 31 A HA -0.094 4.196 4.320 -0.050 0.000 0.217 31 A C 2.441 179.866 177.584 -0.266 0.000 1.181 31 A CA 2.003 53.803 52.037 -0.396 0.000 0.623 31 A CB -1.529 17.060 19.000 -0.686 0.000 0.818 31 A HN 0.610 nan 8.150 nan 0.000 0.443 32 A N -0.401 122.326 122.820 -0.156 0.000 1.933 32 A HA -0.027 4.263 4.320 -0.050 0.000 0.218 32 A C 2.006 179.540 177.584 -0.083 0.000 1.175 32 A CA 1.448 53.435 52.037 -0.082 0.000 0.628 32 A CB -0.605 18.397 19.000 0.003 0.000 0.814 32 A HN 0.458 nan 8.150 nan 0.000 0.444 33 L N -0.291 120.864 121.223 -0.113 0.000 2.549 33 L HA -0.061 4.249 4.340 -0.050 0.000 0.229 33 L C 2.205 178.981 176.870 -0.157 0.000 1.158 33 L CA 0.601 55.372 54.840 -0.115 0.000 0.842 33 L CB -0.190 41.783 42.059 -0.143 0.000 0.952 33 L HN 0.458 nan 8.230 nan 0.000 0.452 34 G N -0.435 108.244 108.800 -0.202 0.000 3.181 34 G HA2 0.238 4.168 3.960 -0.050 0.000 0.219 34 G HA3 0.238 4.168 3.960 -0.050 0.000 0.219 34 G C 0.431 175.303 174.900 -0.046 0.000 1.182 34 G CA -0.149 44.861 45.100 -0.149 0.000 0.791 34 G HN 0.210 nan 8.290 nan 0.000 0.537 35 I N -0.386 120.168 120.570 -0.027 0.000 2.509 35 I HA 0.243 4.383 4.170 -0.050 0.000 0.293 35 I C -0.096 176.053 176.117 0.054 0.000 1.020 35 I CA -1.062 60.243 61.300 0.009 0.000 1.088 35 I CB 2.102 40.086 38.000 -0.026 0.000 1.267 35 I HN 0.055 nan 8.210 nan 0.000 0.430 36 H N 6.398 125.447 119.070 -0.036 0.000 2.803 36 H HA 0.085 4.612 4.556 -0.048 0.000 0.330 36 H C 0.037 175.329 175.328 -0.060 0.000 1.057 36 H CA 0.419 56.451 56.048 -0.028 0.000 1.458 36 H CB 0.467 30.213 29.762 -0.027 0.000 1.470 36 H HN 0.733 nan 8.280 nan 0.000 0.560 37 N N 1.926 120.392 118.700 -0.391 0.000 2.740 37 N HA -0.222 4.488 4.740 -0.050 0.000 0.248 37 N C -1.069 174.181 175.510 -0.432 0.000 1.062 37 N CA 0.707 53.412 53.050 -0.574 0.000 0.704 37 N CB -1.394 36.685 38.487 -0.680 0.000 0.968 37 N HN 0.366 nan 8.380 nan 0.000 0.547 38 C N 0.665 119.878 119.300 -0.146 0.000 2.341 38 C HA 0.703 5.133 4.460 -0.050 0.000 0.338 38 C C -0.103 174.936 174.990 0.083 0.000 1.257 38 C CA -0.767 58.218 59.018 -0.055 0.000 1.883 38 C CB 0.624 28.349 27.740 -0.026 0.000 2.334 38 C HN 0.421 nan 8.230 nan 0.000 0.524 39 L N 8.708 129.972 121.223 0.068 0.000 2.372 39 L HA 0.529 4.840 4.340 -0.050 0.000 0.273 39 L C -2.252 174.647 176.870 0.048 0.000 0.989 39 L CA -1.457 53.453 54.840 0.116 0.000 0.841 39 L CB 2.365 44.523 42.059 0.165 0.000 1.225 39 L HN 0.586 nan 8.230 nan 0.000 0.414 40 P HA 0.086 nan 4.420 nan 0.000 0.269 40 P C -1.303 176.022 177.300 0.042 0.000 1.209 40 P CA 0.189 63.346 63.100 0.097 0.000 0.776 40 P CB 0.685 32.502 31.700 0.195 0.000 0.876 41 H N 0.360 119.336 119.070 -0.157 0.000 2.589 41 H HA 0.366 4.889 4.556 -0.054 0.000 0.335 41 H C -0.625 174.431 175.328 -0.452 0.000 1.019 41 H CA -0.386 55.536 56.048 -0.210 0.000 1.213 41 H CB 0.936 30.605 29.762 -0.154 0.000 1.472 41 H HN 0.155 nan 8.280 nan 0.000 0.508 42 S N 3.667 119.019 115.700 -0.579 0.000 2.474 42 S HA 0.032 4.472 4.470 -0.050 0.000 0.276 42 S C -0.598 173.873 174.600 -0.215 0.000 1.227 42 S CA -0.307 57.654 58.200 -0.400 0.000 1.050 42 S CB -0.143 62.957 63.200 -0.167 0.000 0.939 42 S HN 0.599 nan 8.310 nan 0.000 0.490 43 H N 2.133 121.119 119.070 -0.140 0.000 2.690 43 H HA 0.624 5.149 4.556 -0.051 0.000 0.280 43 H C 0.294 175.444 175.328 -0.297 0.000 1.138 43 H CA 0.449 56.480 56.048 -0.029 0.000 1.241 43 H CB -0.193 29.661 29.762 0.153 0.000 1.394 43 H HN 0.793 nan 8.280 nan 0.000 0.489 44 G N 1.456 109.859 108.800 -0.660 0.000 2.335 44 G HA2 0.155 4.085 3.960 -0.050 0.000 0.291 44 G HA3 0.155 4.085 3.960 -0.050 0.000 0.291 44 G C -0.964 173.521 174.900 -0.691 0.000 1.261 44 G CA -0.366 44.054 45.100 -1.134 0.000 0.871 44 G HN 0.536 nan 8.290 nan 0.000 0.491 45 S N -0.919 114.527 115.700 -0.422 0.000 2.580 45 S HA 0.178 4.618 4.470 -0.050 0.000 0.266 45 S C 1.708 176.212 174.600 -0.161 0.000 1.354 45 S CA 1.055 59.155 58.200 -0.167 0.000 1.008 45 S CB 0.714 63.851 63.200 -0.105 0.000 0.898 45 S HN 0.677 nan 8.310 nan 0.000 0.555 46 Q N 1.931 121.663 119.800 -0.114 0.000 2.451 46 Q HA 0.177 4.487 4.340 -0.050 0.000 0.206 46 Q C 1.867 177.750 176.000 -0.196 0.000 0.947 46 Q CA 0.673 56.396 55.803 -0.133 0.000 0.937 46 Q CB -0.431 28.256 28.738 -0.085 0.000 1.025 46 Q HN 0.769 nan 8.270 nan 0.000 0.511 47 G N 1.267 109.927 108.800 -0.232 0.000 2.421 47 G HA2 -0.254 3.676 3.960 -0.050 0.000 0.216 47 G HA3 -0.254 3.676 3.960 -0.050 0.000 0.216 47 G C 1.353 175.969 174.900 -0.472 0.000 1.171 47 G CA 0.911 45.780 45.100 -0.385 0.000 0.775 47 G HN 0.496 nan 8.290 nan 0.000 0.543 48 C N -0.342 118.761 119.300 -0.329 0.000 2.409 48 C HA -0.038 4.392 4.460 -0.050 0.000 0.284 48 C C 2.960 177.569 174.990 -0.635 0.000 1.354 48 C CA 0.422 59.193 59.018 -0.412 0.000 1.787 48 C CB -1.511 26.101 27.740 -0.212 0.000 1.900 48 C HN 0.609 nan 8.230 nan 0.000 0.520 49 C N 1.431 120.526 119.300 -0.342 0.000 2.505 49 C HA -0.034 4.396 4.460 -0.050 0.000 0.279 49 C C 3.186 178.085 174.990 -0.151 0.000 1.316 49 C CA 1.595 60.485 59.018 -0.214 0.000 1.720 49 C CB -1.258 26.390 27.740 -0.154 0.000 2.050 49 C HN 0.768 nan 8.230 nan 0.000 0.493 50 S N -0.056 115.543 115.700 -0.167 0.000 2.345 50 S HA -0.178 4.262 4.470 -0.050 0.000 0.220 50 S C 1.825 176.470 174.600 0.075 0.000 1.031 50 S CA 1.496 59.652 58.200 -0.072 0.000 0.996 50 S CB -1.037 62.081 63.200 -0.138 0.000 0.882 50 S HN 0.595 nan 8.310 nan 0.000 0.445 51 Y N 2.690 122.944 120.300 -0.075 0.000 2.081 51 Y HA -0.174 4.347 4.550 -0.048 0.000 0.280 51 Y C 2.676 178.664 175.900 0.148 0.000 1.163 51 Y CA 1.402 59.512 58.100 0.017 0.000 1.135 51 Y CB -1.533 36.932 38.460 0.008 0.000 0.970 51 Y HN 0.590 nan 8.280 nan 0.000 0.498 52 H N -1.263 117.951 119.070 0.239 0.000 2.395 52 H HA -0.023 4.504 4.556 -0.049 0.000 0.299 52 H C 2.315 177.748 175.328 0.175 0.000 1.070 52 H CA 0.742 56.905 56.048 0.191 0.000 1.356 52 H CB 0.024 29.883 29.762 0.161 0.000 1.401 52 H HN 0.203 nan 8.280 nan 0.000 0.524 53 R N 0.284 120.924 120.500 0.233 0.000 2.092 53 R HA -0.067 4.243 4.340 -0.050 0.000 0.231 53 R C 2.282 178.676 176.300 0.156 0.000 1.119 53 R CA 1.612 57.809 56.100 0.162 0.000 0.970 53 R CB -0.285 30.066 30.300 0.085 0.000 0.864 53 R HN 0.206 nan 8.270 nan 0.000 0.440 54 T N 0.763 115.409 114.554 0.153 0.000 2.708 54 T HA -0.133 4.187 4.350 -0.050 0.000 0.266 54 T C 1.896 176.683 174.700 0.145 0.000 1.037 54 T CA 1.359 63.539 62.100 0.133 0.000 1.146 54 T CB -0.262 68.691 68.868 0.143 0.000 0.865 54 T HN 0.042 nan 8.240 nan 0.000 0.435 55 V N 0.954 120.978 119.914 0.182 0.000 2.343 55 V HA -0.111 3.979 4.120 -0.050 0.000 0.247 55 V C 2.341 178.591 176.094 0.260 0.000 1.051 55 V CA 1.460 63.864 62.300 0.174 0.000 1.036 55 V CB -0.438 31.513 31.823 0.213 0.000 0.654 55 V HN 0.316 nan 8.190 nan 0.000 0.451 56 L N -0.011 121.421 121.223 0.348 0.000 2.017 56 L HA -0.127 4.183 4.340 -0.050 0.000 0.208 56 L C 2.703 179.811 176.870 0.396 0.000 1.073 56 L CA 2.429 57.540 54.840 0.451 0.000 0.745 56 L CB -0.921 41.338 42.059 0.334 0.000 0.894 56 L HN 0.351 nan 8.230 nan 0.000 0.432 57 S N -0.835 115.001 115.700 0.226 0.000 2.359 57 S HA -0.213 4.227 4.470 -0.050 0.000 0.224 57 S C 2.030 176.704 174.600 0.124 0.000 1.035 57 S CA 1.302 59.594 58.200 0.153 0.000 1.018 57 S CB -0.313 62.938 63.200 0.085 0.000 0.876 57 S HN 0.377 nan 8.310 nan 0.000 0.448 58 R N 0.283 120.837 120.500 0.090 0.000 2.083 58 R HA -0.117 4.194 4.340 -0.050 0.000 0.237 58 R C 2.461 178.762 176.300 0.003 0.000 1.137 58 R CA 1.561 57.672 56.100 0.017 0.000 0.951 58 R CB -0.487 29.803 30.300 -0.017 0.000 0.851 58 R HN 0.453 nan 8.270 nan 0.000 0.434 59 H N -0.138 118.867 119.070 -0.108 0.000 2.395 59 H HA -0.064 4.462 4.556 -0.050 0.000 0.299 59 H C 0.993 176.151 175.328 -0.283 0.000 1.070 59 H CA 1.408 57.307 56.048 -0.249 0.000 1.356 59 H CB 0.161 29.641 29.762 -0.470 0.000 1.401 59 H HN 0.141 nan 8.280 nan 0.000 0.524 60 F N 0.589 120.607 119.950 0.113 0.000 2.678 60 F HA 0.248 4.745 4.527 -0.049 0.000 0.305 60 F C 0.814 176.302 175.800 -0.519 0.000 1.090 60 F CA -0.328 57.509 58.000 -0.273 0.000 1.272 60 F CB 0.429 39.294 39.000 -0.226 0.000 1.060 60 F HN -0.188 nan 8.300 nan 0.000 0.576 61 K N 1.801 122.159 120.400 -0.070 0.000 3.451 61 K HA -0.233 4.057 4.320 -0.050 0.000 0.273 61 K C -0.445 176.128 176.600 -0.045 0.000 0.944 61 K CA 0.633 56.898 56.287 -0.037 0.000 0.734 61 K CB -1.180 31.327 32.500 0.012 0.000 1.437 61 K HN 0.412 nan 8.250 nan 0.000 0.454 62 E N -0.750 119.451 120.200 0.002 0.000 2.449 62 E HA 0.560 4.880 4.350 -0.050 0.000 0.278 62 E C -2.877 173.733 176.600 0.017 0.000 0.992 62 E CA -1.981 54.417 56.400 -0.003 0.000 0.807 62 E CB 1.641 31.319 29.700 -0.036 0.000 1.350 62 E HN -0.135 nan 8.360 nan 0.000 0.462 63 P HA 0.533 nan 4.420 nan 0.000 0.296 63 P C -1.658 175.648 177.300 0.011 0.000 1.306 63 P CA -0.604 62.499 63.100 0.005 0.000 0.818 63 P CB 1.638 33.334 31.700 -0.006 0.000 0.969 64 A N 3.425 126.258 122.820 0.022 0.000 2.330 64 A HA 0.817 5.107 4.320 -0.050 0.000 0.327 64 A C -0.758 176.831 177.584 0.009 0.000 1.155 64 A CA -0.565 51.488 52.037 0.027 0.000 0.803 64 A CB 0.661 19.706 19.000 0.075 0.000 1.208 64 A HN 0.480 nan 8.150 nan 0.000 0.477 65 M N 2.050 121.646 119.600 -0.007 0.000 2.197 65 M HA 0.722 5.172 4.480 -0.050 0.000 0.301 65 M C -0.468 175.808 176.300 -0.040 0.000 0.987 65 M CA -0.299 54.972 55.300 -0.049 0.000 0.921 65 M CB 1.510 34.064 32.600 -0.076 0.000 1.569 65 M HN 1.238 nan 8.290 nan 0.000 0.431 66 A N 2.309 125.094 122.820 -0.059 0.000 2.609 66 A HA 0.918 5.208 4.320 -0.050 0.000 0.291 66 A C -1.221 176.298 177.584 -0.108 0.000 1.096 66 A CA -0.511 51.497 52.037 -0.049 0.000 0.684 66 A CB 1.349 20.357 19.000 0.014 0.000 1.282 66 A HN 0.862 nan 8.150 nan 0.000 0.412 67 S N -0.287 115.328 115.700 -0.142 0.000 2.638 67 S HA 0.916 5.356 4.470 -0.050 0.000 0.302 67 S C -0.299 174.062 174.600 -0.398 0.000 1.096 67 S CA -0.153 57.946 58.200 -0.168 0.000 0.953 67 S CB 1.610 64.799 63.200 -0.018 0.000 1.107 67 S HN 1.397 nan 8.310 nan 0.000 0.503 68 T N -0.295 114.083 114.554 -0.293 0.000 2.907 68 T HA 0.538 4.858 4.350 -0.050 0.000 0.292 68 T C -0.348 174.338 174.700 -0.023 0.000 1.043 68 T CA -0.916 60.983 62.100 -0.334 0.000 1.003 68 T CB 1.400 70.174 68.868 -0.157 0.000 1.084 68 T HN 0.505 nan 8.240 nan 0.000 0.483 69 S N 2.025 117.834 115.700 0.182 0.000 4.139 69 S HA 0.122 4.562 4.470 -0.050 0.000 0.215 69 S C 0.816 175.614 174.600 0.329 0.000 1.390 69 S CA -0.687 57.771 58.200 0.430 0.000 0.885 69 S CB -0.744 62.931 63.200 0.791 0.000 1.560 69 S HN 0.707 nan 8.310 nan 0.000 0.449 70 S N 2.790 118.595 115.700 0.174 0.000 3.530 70 S HA -0.041 4.399 4.470 -0.050 0.000 0.197 70 S C 0.311 175.023 174.600 0.187 0.000 0.922 70 S CA 0.059 58.331 58.200 0.120 0.000 1.124 70 S CB -1.192 62.044 63.200 0.060 0.000 1.401 70 S HN 0.480 nan 8.310 nan 0.000 0.464 71 F N 3.141 123.072 119.950 -0.031 0.000 2.604 71 F HA 0.003 4.498 4.527 -0.053 0.000 0.390 71 F C 1.695 177.454 175.800 -0.068 0.000 1.053 71 F CA -0.422 57.545 58.000 -0.055 0.000 1.256 71 F CB -0.644 38.307 39.000 -0.082 0.000 0.996 71 F HN 0.234 nan 8.300 nan 0.000 0.564 72 T N 0.419 115.012 114.554 0.064 0.000 2.922 72 T HA 0.263 4.583 4.350 -0.050 0.000 0.281 72 T C 1.205 175.863 174.700 -0.069 0.000 1.005 72 T CA -0.888 61.205 62.100 -0.011 0.000 0.982 72 T CB 1.259 70.107 68.868 -0.034 0.000 1.158 72 T HN 0.498 nan 8.240 nan 0.000 0.566 73 E N 0.744 120.902 120.200 -0.070 0.000 2.136 73 E HA -0.245 4.075 4.350 -0.050 0.000 0.208 73 E C 2.235 178.720 176.600 -0.193 0.000 1.035 73 E CA 2.162 58.508 56.400 -0.090 0.000 0.838 73 E CB -0.941 28.726 29.700 -0.055 0.000 0.748 73 E HN 0.903 nan 8.360 nan 0.000 0.459 74 G N 0.540 109.144 108.800 -0.327 0.000 2.422 74 G HA2 -0.111 3.819 3.960 -0.050 0.000 0.218 74 G HA3 -0.111 3.819 3.960 -0.050 0.000 0.218 74 G C 1.661 175.841 174.900 -1.201 0.000 1.140 74 G CA 0.904 45.528 45.100 -0.795 0.000 0.775 74 G HN 0.376 nan 8.290 nan 0.000 0.545 75 A N 0.795 123.171 122.820 -0.740 0.000 2.067 75 A HA 0.111 4.401 4.320 -0.050 0.000 0.219 75 A C 2.547 179.931 177.584 -0.334 0.000 1.158 75 A CA 1.804 53.453 52.037 -0.646 0.000 0.661 75 A CB -0.331 18.185 19.000 -0.806 0.000 0.801 75 A HN 0.268 nan 8.150 nan 0.000 0.452 76 S N -0.654 114.914 115.700 -0.220 0.000 2.469 76 S HA -0.065 4.375 4.470 -0.050 0.000 0.238 76 S C 1.568 176.122 174.600 -0.078 0.000 0.998 76 S CA 1.437 59.585 58.200 -0.087 0.000 0.957 76 S CB -0.092 63.072 63.200 -0.059 0.000 0.764 76 S HN 0.421 nan 8.310 nan 0.000 0.514 77 V N -0.072 119.746 119.914 -0.161 0.000 2.806 77 V HA 0.195 4.285 4.120 -0.050 0.000 0.239 77 V C 0.653 176.818 176.094 0.119 0.000 1.113 77 V CA 0.583 62.883 62.300 -0.001 0.000 1.137 77 V CB -0.364 31.507 31.823 0.081 0.000 0.865 77 V HN 0.598 nan 8.190 nan 0.000 0.482 78 F N 0.835 120.762 119.950 -0.039 0.000 2.928 78 F HA 0.830 5.326 4.527 -0.052 0.000 0.337 78 F C 0.909 176.659 175.800 -0.084 0.000 1.259 78 F CA -0.890 57.080 58.000 -0.050 0.000 1.267 78 F CB -0.751 38.213 39.000 -0.060 0.000 0.986 78 F HN 0.204 nan 8.300 nan 0.000 0.507 79 G N 0.963 109.760 108.800 -0.004 0.000 2.633 79 G HA2 0.002 3.932 3.960 -0.050 0.000 0.263 79 G HA3 0.002 3.932 3.960 -0.050 0.000 0.263 79 G C 0.666 175.425 174.900 -0.235 0.000 1.310 79 G CA -0.188 44.919 45.100 0.013 0.000 0.914 79 G HN 1.178 nan 8.290 nan 0.000 0.569 80 G N -0.646 108.121 108.800 -0.054 0.000 3.969 80 G HA2 0.599 4.529 3.960 -0.050 0.000 0.291 80 G HA3 0.599 4.529 3.960 -0.050 0.000 0.291 80 G C 1.207 176.016 174.900 -0.151 0.000 1.016 80 G CA 1.305 46.276 45.100 -0.216 0.000 0.819 80 G HN 1.579 nan 8.290 nan 0.000 0.493 81 G N 1.863 110.307 108.800 -0.592 0.000 2.453 81 G HA2 -0.221 3.709 3.960 -0.050 0.000 0.215 81 G HA3 -0.221 3.709 3.960 -0.050 0.000 0.215 81 G C 2.147 176.737 174.900 -0.516 0.000 1.201 81 G CA 1.895 46.274 45.100 -1.202 0.000 0.784 81 G HN 0.578 nan 8.290 nan 0.000 0.545 82 S N 1.149 116.685 115.700 -0.273 0.000 2.370 82 S HA -0.194 4.246 4.470 -0.050 0.000 0.226 82 S C 2.091 176.635 174.600 -0.094 0.000 1.033 82 S CA 1.397 59.515 58.200 -0.137 0.000 1.011 82 S CB -0.541 62.626 63.200 -0.055 0.000 0.852 82 S HN 0.395 nan 8.310 nan 0.000 0.457 83 N N 2.026 120.675 118.700 -0.086 0.000 2.084 83 N HA -0.075 4.635 4.740 -0.050 0.000 0.190 83 N C 1.785 177.344 175.510 0.082 0.000 1.030 83 N CA 1.896 54.959 53.050 0.022 0.000 0.849 83 N CB -0.431 38.071 38.487 0.026 0.000 1.012 83 N HN 0.599 nan 8.380 nan 0.000 0.423 84 I N 0.593 121.181 120.570 0.030 0.000 2.439 84 I HA -0.086 4.054 4.170 -0.050 0.000 0.251 84 I C 2.003 178.056 176.117 -0.106 0.000 1.139 84 I CA 0.875 62.128 61.300 -0.078 0.000 1.438 84 I CB -0.381 37.463 38.000 -0.260 0.000 1.085 84 I HN -0.200 nan 8.210 nan 0.000 0.427 85 K N 1.405 121.745 120.400 -0.100 0.000 2.001 85 K HA -0.144 4.146 4.320 -0.050 0.000 0.214 85 K C 2.161 178.747 176.600 -0.022 0.000 1.050 85 K CA 2.320 58.569 56.287 -0.062 0.000 0.934 85 K CB -1.487 30.971 32.500 -0.070 0.000 0.718 85 K HN 0.448 nan 8.250 nan 0.000 0.443 86 T N 1.727 116.275 114.554 -0.010 0.000 2.684 86 T HA -0.131 4.189 4.350 -0.050 0.000 0.267 86 T C 2.116 176.838 174.700 0.037 0.000 1.036 86 T CA 1.604 63.715 62.100 0.018 0.000 1.148 86 T CB -0.406 68.478 68.868 0.027 0.000 0.863 86 T HN 0.362 nan 8.240 nan 0.000 0.436 87 A N 1.119 123.967 122.820 0.047 0.000 1.908 87 A HA -0.083 4.207 4.320 -0.050 0.000 0.218 87 A C 2.615 180.206 177.584 0.012 0.000 1.181 87 A CA 1.577 53.665 52.037 0.085 0.000 0.627 87 A CB -1.142 17.964 19.000 0.175 0.000 0.818 87 A HN 0.370 nan 8.150 nan 0.000 0.445 88 V N -0.193 119.688 119.914 -0.057 0.000 2.515 88 V HA -0.239 3.851 4.120 -0.050 0.000 0.250 88 V C 2.424 178.570 176.094 0.086 0.000 1.058 88 V CA 2.316 64.585 62.300 -0.053 0.000 1.064 88 V CB -0.583 31.237 31.823 -0.005 0.000 0.675 88 V HN 0.558 nan 8.190 nan 0.000 0.461 89 K N 0.129 120.583 120.400 0.090 0.000 2.062 89 K HA -0.095 4.195 4.320 -0.050 0.000 0.205 89 K C 1.904 178.556 176.600 0.088 0.000 1.051 89 K CA 1.649 58.000 56.287 0.108 0.000 0.941 89 K CB -0.242 32.295 32.500 0.061 0.000 0.719 89 K HN 0.495 nan 8.250 nan 0.000 0.440 90 N N 0.611 119.351 118.700 0.065 0.000 2.331 90 N HA -0.045 4.666 4.740 -0.050 0.000 0.180 90 N C 1.581 177.135 175.510 0.075 0.000 1.019 90 N CA 0.557 53.638 53.050 0.053 0.000 0.881 90 N CB 0.039 38.565 38.487 0.065 0.000 0.972 90 N HN 0.083 nan 8.380 nan 0.000 0.435 91 I N -0.047 120.586 120.570 0.104 0.000 2.086 91 I HA -0.237 3.903 4.170 -0.050 0.000 0.233 91 I C 1.391 177.568 176.117 0.101 0.000 1.060 91 I CA 1.068 62.447 61.300 0.132 0.000 1.326 91 I CB -0.383 37.555 38.000 -0.104 0.000 1.067 91 I HN 0.015 nan 8.210 nan 0.000 0.398 92 F N 1.699 121.692 119.950 0.072 0.000 2.154 92 F HA -0.296 4.199 4.527 -0.054 0.000 0.301 92 F C 3.025 178.831 175.800 0.010 0.000 1.087 92 F CA 1.711 59.732 58.000 0.035 0.000 1.274 92 F CB -1.262 37.740 39.000 0.004 0.000 1.009 92 F HN 0.210 nan 8.300 nan 0.000 0.485 93 S N -0.033 115.763 115.700 0.160 0.000 2.353 93 S HA -0.199 4.241 4.470 -0.050 0.000 0.222 93 S C 2.058 176.642 174.600 -0.027 0.000 1.035 93 S CA 1.581 59.810 58.200 0.048 0.000 1.025 93 S CB -0.950 62.256 63.200 0.011 0.000 0.902 93 S HN 0.421 nan 8.310 nan 0.000 0.440 94 L N -1.007 120.135 121.223 -0.135 0.000 2.253 94 L HA 0.263 4.573 4.340 -0.050 0.000 0.205 94 L C -0.184 176.475 176.870 -0.353 0.000 1.078 94 L CA 0.417 55.021 54.840 -0.393 0.000 0.805 94 L CB 0.063 41.614 42.059 -0.847 0.000 0.963 94 L HN 0.385 nan 8.230 nan 0.000 0.459 95 Y N -0.491 119.861 120.300 0.086 0.000 2.359 95 Y HA 0.240 4.802 4.550 0.019 0.000 0.336 95 Y C -0.539 175.464 175.900 0.172 0.000 1.098 95 Y CA -1.645 56.527 58.100 0.120 0.000 1.272 95 Y CB -0.148 38.361 38.460 0.083 0.000 1.112 95 Y HN 0.052 nan 8.280 nan 0.000 0.481 96 N N 2.531 121.415 118.700 0.306 0.000 2.457 96 N HA 0.595 5.305 4.740 -0.050 0.000 0.250 96 N C -3.155 172.383 175.510 0.048 0.000 0.982 96 N CA -1.784 51.407 53.050 0.235 0.000 0.941 96 N CB 1.678 40.314 38.487 0.249 0.000 1.120 96 N HN 0.126 nan 8.380 nan 0.000 0.505 97 P HA 0.160 nan 4.420 nan 0.000 0.272 97 P C -0.281 176.898 177.300 -0.203 0.000 1.240 97 P CA -0.342 62.475 63.100 -0.471 0.000 0.791 97 P CB 0.857 32.391 31.700 -0.277 0.000 0.978 98 D N -0.403 119.831 120.400 -0.275 0.000 2.213 98 D HA 0.092 4.702 4.640 -0.050 0.000 0.205 98 D C 0.516 176.810 176.300 -0.010 0.000 0.961 98 D CA 1.017 54.958 54.000 -0.098 0.000 0.853 98 D CB 0.076 40.783 40.800 -0.154 0.000 0.967 98 D HN 0.252 nan 8.370 nan 0.000 0.496 99 I N 0.904 121.423 120.570 -0.085 0.000 2.499 99 I HA 0.189 4.329 4.170 -0.050 0.000 0.288 99 I C -1.491 174.565 176.117 -0.102 0.000 1.048 99 I CA -0.882 60.386 61.300 -0.054 0.000 1.062 99 I CB 1.620 39.578 38.000 -0.071 0.000 1.238 99 I HN -0.322 nan 8.210 nan 0.000 0.426 100 I N 7.352 127.851 120.570 -0.118 0.000 2.312 100 I HA 0.412 4.552 4.170 -0.050 0.000 0.291 100 I C 0.512 176.567 176.117 -0.104 0.000 1.031 100 I CA -0.376 60.833 61.300 -0.152 0.000 1.293 100 I CB 0.725 38.578 38.000 -0.245 0.000 1.403 100 I HN 0.586 nan 8.210 nan 0.000 0.484 101 A N 7.460 130.246 122.820 -0.058 0.000 2.249 101 A HA 0.687 4.977 4.320 -0.050 0.000 0.314 101 A C -0.215 177.378 177.584 0.014 0.000 1.290 101 A CA -0.451 51.559 52.037 -0.045 0.000 0.893 101 A CB 0.734 19.721 19.000 -0.022 0.000 1.165 101 A HN 0.477 nan 8.150 nan 0.000 0.530 102 V N 4.876 124.793 119.914 0.004 0.000 2.667 102 V HA 0.624 4.714 4.120 -0.050 0.000 0.308 102 V C -0.037 176.125 176.094 0.112 0.000 1.048 102 V CA -0.592 61.719 62.300 0.019 0.000 0.928 102 V CB 1.450 33.282 31.823 0.015 0.000 1.004 102 V HN 1.059 nan 8.190 nan 0.000 0.444 103 H N 0.690 119.845 119.070 0.143 0.000 3.008 103 H HA 0.736 5.262 4.556 -0.049 0.000 0.354 103 H C -0.693 174.734 175.328 0.165 0.000 1.252 103 H CA -0.521 55.602 56.048 0.125 0.000 1.117 103 H CB 1.889 31.694 29.762 0.072 0.000 1.857 103 H HN 0.644 nan 8.280 nan 0.000 0.547 104 T N -1.155 113.557 114.554 0.262 0.000 2.870 104 T HA 0.642 4.962 4.350 -0.050 0.000 0.277 104 T C 0.472 175.252 174.700 0.134 0.000 1.000 104 T CA -0.051 62.152 62.100 0.172 0.000 0.982 104 T CB 1.814 70.787 68.868 0.176 0.000 1.249 104 T HN 0.934 nan 8.240 nan 0.000 0.589 105 T N -2.938 111.637 114.554 0.036 0.000 2.565 105 T HA 0.341 4.661 4.350 -0.050 0.000 0.266 105 T C 1.383 176.109 174.700 0.043 0.000 0.905 105 T CA -0.133 61.992 62.100 0.042 0.000 1.122 105 T CB 0.358 69.220 68.868 -0.010 0.000 1.437 105 T HN 0.723 nan 8.240 nan 0.000 0.506 106 C N 0.357 119.704 119.300 0.079 0.000 2.436 106 C HA 0.083 4.513 4.460 -0.050 0.000 0.277 106 C C 2.747 177.819 174.990 0.136 0.000 1.241 106 C CA 0.306 59.433 59.018 0.181 0.000 1.721 106 C CB -1.944 25.896 27.740 0.168 0.000 2.043 106 C HN 0.681 nan 8.230 nan 0.000 0.472 107 L N 1.585 122.819 121.223 0.019 0.000 1.965 107 L HA -0.282 4.028 4.340 -0.050 0.000 0.226 107 L C 2.821 179.698 176.870 0.012 0.000 1.083 107 L CA 2.494 57.323 54.840 -0.018 0.000 0.790 107 L CB -0.801 41.166 42.059 -0.153 0.000 0.898 107 L HN 0.447 nan 8.230 nan 0.000 0.439 108 S N -0.720 114.928 115.700 -0.087 0.000 2.380 108 S HA -0.220 4.220 4.470 -0.050 0.000 0.229 108 S C 1.692 176.357 174.600 0.109 0.000 1.043 108 S CA 1.499 59.710 58.200 0.019 0.000 1.038 108 S CB -0.475 62.692 63.200 -0.055 0.000 0.872 108 S HN 0.431 nan 8.310 nan 0.000 0.456 109 E N 1.186 121.462 120.200 0.127 0.000 2.106 109 E HA -0.047 4.273 4.350 -0.050 0.000 0.192 109 E C 2.313 179.034 176.600 0.201 0.000 0.984 109 E CA 1.369 57.884 56.400 0.190 0.000 0.806 109 E CB -0.862 28.981 29.700 0.239 0.000 0.750 109 E HN 0.587 nan 8.360 nan 0.000 0.458 110 T N 1.877 116.532 114.554 0.168 0.000 2.812 110 T HA -0.018 4.302 4.350 -0.050 0.000 0.264 110 T C 2.052 176.796 174.700 0.073 0.000 1.042 110 T CA 0.644 62.790 62.100 0.077 0.000 1.140 110 T CB -0.159 68.730 68.868 0.034 0.000 0.870 110 T HN 0.084 nan 8.240 nan 0.000 0.445 111 L N 0.634 121.914 121.223 0.096 0.000 2.551 111 L HA 0.186 4.496 4.340 -0.050 0.000 0.228 111 L C 1.801 178.736 176.870 0.108 0.000 1.153 111 L CA 0.472 55.373 54.840 0.103 0.000 0.851 111 L CB -0.733 41.413 42.059 0.145 0.000 0.959 111 L HN 0.522 nan 8.230 nan 0.000 0.451 112 G N 0.330 109.195 108.800 0.109 0.000 2.182 112 G HA2 -0.229 3.701 3.960 -0.050 0.000 0.248 112 G HA3 -0.229 3.701 3.960 -0.050 0.000 0.248 112 G C -0.334 174.623 174.900 0.096 0.000 1.042 112 G CA -0.210 44.946 45.100 0.094 0.000 0.775 112 G HN 0.290 nan 8.290 nan 0.000 0.501 113 D N 0.578 121.058 120.400 0.134 0.000 2.401 113 D HA 0.352 4.962 4.640 -0.050 0.000 0.254 113 D C 0.497 176.768 176.300 -0.049 0.000 1.192 113 D CA 0.115 54.192 54.000 0.130 0.000 0.885 113 D CB 1.035 42.034 40.800 0.331 0.000 1.147 113 D HN 0.250 nan 8.370 nan 0.000 0.478 114 D N 2.893 123.121 120.400 -0.287 0.000 2.619 114 D HA 0.013 4.623 4.640 -0.050 0.000 0.224 114 D C 1.040 176.852 176.300 -0.814 0.000 1.133 114 D CA -0.344 53.405 54.000 -0.417 0.000 1.017 114 D CB -0.247 40.387 40.800 -0.277 0.000 1.077 114 D HN 0.371 nan 8.370 nan 0.000 0.503 115 L N 0.062 120.944 121.223 -0.570 0.000 2.610 115 L HA 0.260 4.570 4.340 -0.050 0.000 0.232 115 L C -1.084 175.509 176.870 -0.462 0.000 1.149 115 L CA -0.467 54.070 54.840 -0.504 0.000 0.872 115 L CB -1.186 40.725 42.059 -0.246 0.000 0.992 115 L HN 0.111 nan 8.230 nan 0.000 0.447 116 P HA -0.157 nan 4.420 nan 0.000 0.215 116 P C 1.913 179.148 177.300 -0.108 0.000 1.157 116 P CA 2.216 65.202 63.100 -0.191 0.000 0.868 116 P CB -0.007 31.636 31.700 -0.095 0.000 0.788 117 T N -4.237 110.244 114.554 -0.122 0.000 2.857 117 T HA -0.167 4.153 4.350 -0.050 0.000 0.266 117 T C 1.656 176.419 174.700 0.104 0.000 1.048 117 T CA 0.955 63.049 62.100 -0.009 0.000 1.139 117 T CB -1.434 67.444 68.868 0.017 0.000 0.874 117 T HN -0.073 nan 8.240 nan 0.000 0.455 118 Y N 1.652 121.934 120.300 -0.029 0.000 2.193 118 Y HA 0.064 4.584 4.550 -0.049 0.000 0.285 118 Y C 2.370 178.245 175.900 -0.043 0.000 1.166 118 Y CA -0.359 57.719 58.100 -0.036 0.000 1.181 118 Y CB -1.068 37.357 38.460 -0.059 0.000 0.976 118 Y HN 0.288 nan 8.280 nan 0.000 0.520 119 I N -0.461 120.173 120.570 0.106 0.000 2.286 119 I HA -0.273 3.867 4.170 -0.050 0.000 0.245 119 I C 2.287 178.443 176.117 0.064 0.000 1.104 119 I CA 1.476 62.814 61.300 0.063 0.000 1.397 119 I CB -0.376 37.653 38.000 0.049 0.000 1.072 119 I HN 0.151 nan 8.210 nan 0.000 0.417 120 S N 0.416 116.150 115.700 0.057 0.000 2.368 120 S HA -0.226 4.214 4.470 -0.050 0.000 0.225 120 S C 1.842 176.467 174.600 0.041 0.000 1.030 120 S CA 0.968 59.194 58.200 0.044 0.000 0.999 120 S CB -0.589 62.630 63.200 0.032 0.000 0.844 120 S HN 0.475 nan 8.310 nan 0.000 0.459 121 Q N 0.884 120.717 119.800 0.055 0.000 2.002 121 Q HA -0.102 4.208 4.340 -0.050 0.000 0.204 121 Q C 2.292 178.309 176.000 0.028 0.000 0.988 121 Q CA 1.786 57.615 55.803 0.044 0.000 0.843 121 Q CB -0.469 28.305 28.738 0.060 0.000 0.908 121 Q HN 0.468 nan 8.270 nan 0.000 0.420 122 M N 0.559 120.178 119.600 0.031 0.000 2.144 122 M HA -0.219 4.231 4.480 -0.050 0.000 0.260 122 M C 2.003 178.312 176.300 0.016 0.000 1.067 122 M CA 1.512 56.825 55.300 0.021 0.000 1.095 122 M CB -0.214 32.406 32.600 0.033 0.000 1.365 122 M HN 0.220 nan 8.290 nan 0.000 0.406 123 E N 0.282 120.495 120.200 0.021 0.000 2.015 123 E HA -0.215 4.105 4.350 -0.050 0.000 0.191 123 E C 1.521 178.120 176.600 -0.001 0.000 0.991 123 E CA 1.473 57.879 56.400 0.010 0.000 0.802 123 E CB 0.005 29.720 29.700 0.025 0.000 0.759 123 E HN 0.415 nan 8.360 nan 0.000 0.447 124 D N 0.580 120.983 120.400 0.005 0.000 2.133 124 D HA -0.195 4.415 4.640 -0.050 0.000 0.192 124 D C 1.558 177.854 176.300 -0.006 0.000 1.001 124 D CA 1.534 55.534 54.000 -0.000 0.000 0.844 124 D CB -0.428 40.374 40.800 0.004 0.000 0.944 124 D HN 0.276 nan 8.370 nan 0.000 0.447 125 A N 0.013 122.831 122.820 -0.004 0.000 2.247 125 A HA 0.303 4.593 4.320 -0.050 0.000 0.205 125 A C 1.802 179.377 177.584 -0.016 0.000 1.261 125 A CA 1.132 53.164 52.037 -0.008 0.000 0.853 125 A CB -0.899 18.098 19.000 -0.006 0.000 0.793 125 A HN 0.301 nan 8.150 nan 0.000 0.487 126 G N -0.919 107.867 108.800 -0.023 0.000 2.200 126 G HA2 -0.360 3.570 3.960 -0.050 0.000 0.267 126 G HA3 -0.360 3.570 3.960 -0.050 0.000 0.267 126 G C 1.158 176.030 174.900 -0.047 0.000 0.993 126 G CA 1.088 46.165 45.100 -0.038 0.000 0.701 126 G HN 0.843 nan 8.290 nan 0.000 0.524 127 S N -0.954 114.730 115.700 -0.027 0.000 2.555 127 S HA 0.197 4.637 4.470 -0.050 0.000 0.230 127 S C 1.005 175.584 174.600 -0.036 0.000 0.978 127 S CA 0.364 58.559 58.200 -0.009 0.000 0.934 127 S CB -0.168 63.046 63.200 0.023 0.000 0.766 127 S HN 0.333 nan 8.310 nan 0.000 0.533 128 I N 3.183 123.695 120.570 -0.097 0.000 2.328 128 I HA 0.433 4.574 4.170 -0.050 0.000 0.287 128 I C -2.048 173.875 176.117 -0.323 0.000 1.012 128 I CA -3.407 57.751 61.300 -0.237 0.000 1.195 128 I CB 0.331 38.266 38.000 -0.108 0.000 1.350 128 I HN -0.004 nan 8.210 nan 0.000 0.464 129 P HA -0.056 nan 4.420 nan 0.000 0.273 129 P C -0.161 176.998 177.300 -0.235 0.000 1.248 129 P CA -0.274 62.619 63.100 -0.345 0.000 0.817 129 P CB 0.359 31.804 31.700 -0.426 0.000 0.995 130 E N 0.211 120.313 120.200 -0.164 0.000 2.406 130 E HA 0.257 4.577 4.350 -0.050 0.000 0.258 130 E C 1.060 177.588 176.600 -0.120 0.000 1.043 130 E CA 0.747 57.078 56.400 -0.116 0.000 0.929 130 E CB -1.156 28.494 29.700 -0.083 0.000 0.969 130 E HN 0.722 nan 8.360 nan 0.000 0.462 131 G N 3.749 112.489 108.800 -0.099 0.000 2.184 131 G HA2 -0.289 3.641 3.960 -0.050 0.000 0.264 131 G HA3 -0.289 3.641 3.960 -0.050 0.000 0.264 131 G C 0.290 175.144 174.900 -0.078 0.000 0.975 131 G CA 0.523 45.577 45.100 -0.076 0.000 0.642 131 G HN 0.540 nan 8.290 nan 0.000 0.536 132 K N 0.071 120.398 120.400 -0.122 0.000 2.155 132 K HA 0.828 5.118 4.320 -0.050 0.000 0.237 132 K C 0.738 177.322 176.600 -0.027 0.000 1.040 132 K CA 0.040 56.271 56.287 -0.094 0.000 0.912 132 K CB 0.895 33.227 32.500 -0.280 0.000 1.137 132 K HN 0.878 nan 8.250 nan 0.000 0.498 133 L N -3.312 117.966 121.223 0.091 0.000 2.671 133 L HA 0.567 4.877 4.340 -0.050 0.000 0.259 133 L C -1.049 175.896 176.870 0.124 0.000 1.021 133 L CA -1.295 53.601 54.840 0.093 0.000 0.871 133 L CB 1.650 43.731 42.059 0.037 0.000 1.472 133 L HN 0.092 nan 8.230 nan 0.000 0.410 134 V N 2.118 122.061 119.914 0.047 0.000 2.540 134 V HA 0.603 4.693 4.120 -0.050 0.000 0.302 134 V C -0.518 175.411 176.094 -0.276 0.000 1.035 134 V CA -0.237 62.031 62.300 -0.055 0.000 0.873 134 V CB 1.856 33.677 31.823 -0.004 0.000 0.992 134 V HN 0.526 nan 8.190 nan 0.000 0.428 135 I N 4.609 124.929 120.570 -0.416 0.000 2.846 135 I HA 0.674 4.814 4.170 -0.050 0.000 0.307 135 I C -0.328 175.477 176.117 -0.521 0.000 1.053 135 I CA -0.246 60.523 61.300 -0.885 0.000 1.050 135 I CB 2.073 39.791 38.000 -0.470 0.000 1.239 135 I HN 0.852 nan 8.210 nan 0.000 0.439 136 H N 1.606 120.342 119.070 -0.557 0.000 3.008 136 H HA 0.723 5.249 4.556 -0.051 0.000 0.354 136 H C -1.719 173.627 175.328 0.030 0.000 1.252 136 H CA -0.614 55.361 56.048 -0.122 0.000 1.117 136 H CB 1.954 31.709 29.762 -0.013 0.000 1.857 136 H HN 0.496 nan 8.280 nan 0.000 0.547 137 T N 0.476 114.944 114.554 -0.143 0.000 2.841 137 T HA 0.379 4.699 4.350 -0.050 0.000 0.296 137 T C -1.369 173.312 174.700 -0.032 0.000 1.166 137 T CA -0.838 61.135 62.100 -0.212 0.000 1.007 137 T CB 1.151 69.972 68.868 -0.078 0.000 1.253 137 T HN 0.690 nan 8.240 nan 0.000 0.511 138 N N 1.675 120.365 118.700 -0.017 0.000 2.558 138 N HA 0.360 5.070 4.740 -0.050 0.000 0.242 138 N C -0.729 174.798 175.510 0.028 0.000 0.979 138 N CA -0.518 52.574 53.050 0.070 0.000 0.931 138 N CB 1.308 39.841 38.487 0.077 0.000 1.122 138 N HN 0.578 nan 8.380 nan 0.000 0.508 139 T N -0.756 113.826 114.554 0.047 0.000 3.355 139 T HA 0.351 4.671 4.350 -0.050 0.000 0.376 139 T C -2.710 171.954 174.700 -0.060 0.000 1.683 139 T CA -2.358 59.737 62.100 -0.008 0.000 1.269 139 T CB 0.274 69.149 68.868 0.011 0.000 1.158 139 T HN 0.108 nan 8.240 nan 0.000 0.703 140 P HA 0.244 nan 4.420 nan 0.000 0.269 140 P C 0.964 177.986 177.300 -0.464 0.000 1.263 140 P CA -0.036 62.835 63.100 -0.382 0.000 0.813 140 P CB 0.701 32.049 31.700 -0.588 0.000 0.868 141 S N 2.512 118.048 115.700 -0.274 0.000 2.423 141 S HA -0.205 4.235 4.470 -0.050 0.000 0.238 141 S C 1.118 175.663 174.600 -0.092 0.000 1.028 141 S CA 1.484 59.609 58.200 -0.125 0.000 1.000 141 S CB -0.980 62.243 63.200 0.038 0.000 0.797 141 S HN 0.649 nan 8.310 nan 0.000 0.487 142 Y N 0.519 120.836 120.300 0.027 0.000 2.495 142 Y HA 0.593 5.113 4.550 -0.050 0.000 0.293 142 Y C 0.175 176.086 175.900 0.019 0.000 1.186 142 Y CA -0.949 57.165 58.100 0.022 0.000 1.266 142 Y CB -0.603 37.869 38.460 0.021 0.000 1.101 142 Y HN 0.078 nan 8.280 nan 0.000 0.517 143 V N -1.537 118.312 119.914 -0.108 0.000 2.733 143 V HA 0.963 5.053 4.120 -0.050 0.000 0.306 143 V C 0.119 176.177 176.094 -0.061 0.000 1.084 143 V CA -0.322 61.951 62.300 -0.044 0.000 0.905 143 V CB 1.229 33.015 31.823 -0.061 0.000 1.010 143 V HN 0.937 nan 8.190 nan 0.000 0.424 144 G N 4.372 113.158 108.800 -0.024 0.000 2.598 144 G HA2 0.257 4.187 3.960 -0.050 0.000 0.244 144 G HA3 0.257 4.187 3.960 -0.050 0.000 0.244 144 G C 0.064 174.942 174.900 -0.036 0.000 1.302 144 G CA 0.494 45.575 45.100 -0.031 0.000 0.903 144 G HN 2.755 nan 8.290 nan 0.000 0.575 145 S N -2.617 113.044 115.700 -0.065 0.000 2.752 145 S HA 0.636 5.076 4.470 -0.050 0.000 0.284 145 S C 1.122 175.658 174.600 -0.106 0.000 1.189 145 S CA 0.616 58.792 58.200 -0.040 0.000 0.835 145 S CB 0.949 64.122 63.200 -0.045 0.000 1.192 145 S HN 2.107 nan 8.310 nan 0.000 0.506 146 H N 0.313 119.251 119.070 -0.220 0.000 2.501 146 H HA -0.084 4.442 4.556 -0.050 0.000 0.296 146 H C 1.727 176.727 175.328 -0.546 0.000 1.115 146 H CA 1.972 57.806 56.048 -0.358 0.000 1.242 146 H CB -1.366 28.149 29.762 -0.412 0.000 1.363 146 H HN 0.339 nan 8.280 nan 0.000 0.537 147 V N 1.451 120.847 119.914 -0.863 0.000 2.358 147 V HA -0.214 3.876 4.120 -0.050 0.000 0.246 147 V C 2.596 178.577 176.094 -0.188 0.000 1.047 147 V CA 2.161 64.076 62.300 -0.642 0.000 1.035 147 V CB -0.859 30.645 31.823 -0.532 0.000 0.658 147 V HN 0.505 nan 8.190 nan 0.000 0.452 148 T N 0.517 114.982 114.554 -0.149 0.000 2.857 148 T HA -0.048 4.272 4.350 -0.050 0.000 0.266 148 T C 1.996 176.676 174.700 -0.033 0.000 1.048 148 T CA 1.344 63.411 62.100 -0.055 0.000 1.139 148 T CB -0.620 68.209 68.868 -0.064 0.000 0.874 148 T HN 0.581 nan 8.240 nan 0.000 0.455 149 G N 0.696 109.464 108.800 -0.054 0.000 2.422 149 G HA2 -0.169 3.761 3.960 -0.050 0.000 0.218 149 G HA3 -0.169 3.761 3.960 -0.050 0.000 0.218 149 G C 1.316 176.223 174.900 0.011 0.000 1.146 149 G CA 0.335 45.409 45.100 -0.043 0.000 0.769 149 G HN 0.451 nan 8.290 nan 0.000 0.547 150 F N 2.341 122.262 119.950 -0.048 0.000 2.075 150 F HA 0.091 4.588 4.527 -0.050 0.000 0.297 150 F C 2.806 178.631 175.800 0.042 0.000 1.113 150 F CA 1.452 59.497 58.000 0.074 0.000 1.218 150 F CB -0.371 38.761 39.000 0.220 0.000 0.984 150 F HN 0.212 nan 8.300 nan 0.000 0.472 151 A N 0.349 123.331 122.820 0.270 0.000 1.940 151 A HA -0.220 4.070 4.320 -0.050 0.000 0.219 151 A C 2.031 179.632 177.584 0.029 0.000 1.176 151 A CA 2.009 54.147 52.037 0.168 0.000 0.631 151 A CB -0.886 18.189 19.000 0.125 0.000 0.814 151 A HN 0.527 nan 8.150 nan 0.000 0.446 152 N N -1.131 117.565 118.700 -0.008 0.000 2.171 152 N HA -0.080 4.630 4.740 -0.050 0.000 0.184 152 N C 1.573 177.046 175.510 -0.061 0.000 1.021 152 N CA 1.593 54.622 53.050 -0.036 0.000 0.854 152 N CB -0.409 38.054 38.487 -0.039 0.000 0.994 152 N HN 0.434 nan 8.380 nan 0.000 0.426 153 M N 0.548 120.089 119.600 -0.098 0.000 2.279 153 M HA -0.006 4.444 4.480 -0.050 0.000 0.264 153 M C 1.823 178.055 176.300 -0.114 0.000 1.062 153 M CA 0.703 55.934 55.300 -0.116 0.000 1.099 153 M CB -0.259 32.246 32.600 -0.158 0.000 1.394 153 M HN -0.125 nan 8.290 nan 0.000 0.426 154 V N -0.143 119.688 119.914 -0.137 0.000 2.343 154 V HA -0.289 3.801 4.120 -0.050 0.000 0.247 154 V C 2.372 178.509 176.094 0.071 0.000 1.051 154 V CA 2.227 64.519 62.300 -0.012 0.000 1.036 154 V CB -0.495 31.289 31.823 -0.065 0.000 0.654 154 V HN 0.643 nan 8.190 nan 0.000 0.451 155 Q N -0.264 119.548 119.800 0.019 0.000 1.990 155 Q HA -0.145 4.165 4.340 -0.050 0.000 0.200 155 Q C 2.228 178.236 176.000 0.013 0.000 0.980 155 Q CA 2.039 57.851 55.803 0.014 0.000 0.832 155 Q CB -0.612 28.119 28.738 -0.011 0.000 0.897 155 Q HN 0.624 nan 8.270 nan 0.000 0.427 156 G N 2.163 110.962 108.800 -0.002 0.000 2.503 156 G HA2 -0.279 3.651 3.960 -0.050 0.000 0.221 156 G HA3 -0.279 3.651 3.960 -0.050 0.000 0.221 156 G C 1.485 176.460 174.900 0.124 0.000 1.131 156 G CA 1.314 46.444 45.100 0.049 0.000 0.756 156 G HN 0.631 nan 8.290 nan 0.000 0.572 157 I N -0.200 120.384 120.570 0.023 0.000 2.500 157 I HA 0.008 4.148 4.170 -0.050 0.000 0.252 157 I C 2.642 178.734 176.117 -0.042 0.000 1.142 157 I CA 1.202 62.492 61.300 -0.017 0.000 1.451 157 I CB -0.628 37.322 38.000 -0.085 0.000 1.093 157 I HN 0.092 nan 8.210 nan 0.000 0.430 158 V N -0.114 119.778 119.914 -0.037 0.000 2.379 158 V HA -0.178 3.912 4.120 -0.050 0.000 0.245 158 V C 2.106 178.187 176.094 -0.021 0.000 1.044 158 V CA 2.196 64.457 62.300 -0.065 0.000 1.036 158 V CB -1.625 30.200 31.823 0.004 0.000 0.664 158 V HN 0.479 nan 8.190 nan 0.000 0.453 159 N N -0.946 117.761 118.700 0.011 0.000 2.205 159 N HA -0.154 4.556 4.740 -0.050 0.000 0.186 159 N C 1.776 177.247 175.510 -0.065 0.000 1.015 159 N CA 1.874 54.910 53.050 -0.024 0.000 0.862 159 N CB -0.210 38.260 38.487 -0.029 0.000 0.986 159 N HN 0.631 nan 8.380 nan 0.000 0.429 160 Y N -0.128 120.147 120.300 -0.042 0.000 2.397 160 Y HA 0.131 4.652 4.550 -0.048 0.000 0.292 160 Y C 1.621 177.493 175.900 -0.046 0.000 1.115 160 Y CA 0.599 58.682 58.100 -0.028 0.000 1.208 160 Y CB 0.309 38.761 38.460 -0.015 0.000 1.046 160 Y HN -0.007 nan 8.280 nan 0.000 0.552 161 L N -2.355 118.907 121.223 0.065 0.000 2.577 161 L HA 0.175 4.485 4.340 -0.050 0.000 0.225 161 L C 0.804 177.637 176.870 -0.061 0.000 1.053 161 L CA 0.004 54.837 54.840 -0.012 0.000 0.866 161 L CB -0.053 41.975 42.059 -0.052 0.000 1.132 161 L HN -0.278 nan 8.230 nan 0.000 0.486 162 S N 1.538 117.187 115.700 -0.085 0.000 2.596 162 S HA 0.027 4.467 4.470 -0.050 0.000 0.298 162 S C -0.011 174.564 174.600 -0.041 0.000 1.255 162 S CA 0.458 58.611 58.200 -0.078 0.000 1.083 162 S CB -0.134 63.029 63.200 -0.063 0.000 0.837 162 S HN 0.159 nan 8.310 nan 0.000 0.499 163 E N 2.538 122.718 120.200 -0.033 0.000 2.224 163 E HA 0.178 4.498 4.350 -0.050 0.000 0.265 163 E C -0.719 175.877 176.600 -0.007 0.000 0.878 163 E CA -0.711 55.677 56.400 -0.019 0.000 0.759 163 E CB 1.131 30.820 29.700 -0.019 0.000 1.164 163 E HN 0.379 nan 8.360 nan 0.000 0.414 164 N N 2.419 121.119 118.700 -0.001 0.000 2.521 164 N HA 0.023 4.733 4.740 -0.050 0.000 0.236 164 N C -0.009 175.502 175.510 0.003 0.000 1.067 164 N CA 0.058 53.112 53.050 0.006 0.000 0.939 164 N CB 0.796 39.291 38.487 0.012 0.000 1.201 164 N HN 0.468 nan 8.380 nan 0.000 0.511 165 T N 0.023 114.577 114.554 0.001 0.000 3.330 165 T HA 0.239 4.559 4.350 -0.050 0.000 0.249 165 T C 1.145 175.847 174.700 0.003 0.000 0.980 165 T CA 0.072 62.172 62.100 -0.000 0.000 0.920 165 T CB -0.495 68.371 68.868 -0.004 0.000 1.065 165 T HN 0.518 nan 8.240 nan 0.000 0.588 166 G N 0.225 109.028 108.800 0.006 0.000 2.155 166 G HA2 -0.025 3.905 3.960 -0.050 0.000 0.257 166 G HA3 -0.025 3.905 3.960 -0.050 0.000 0.257 166 G C 0.198 175.103 174.900 0.009 0.000 0.983 166 G CA -0.227 44.877 45.100 0.008 0.000 0.676 166 G HN 1.566 nan 8.290 nan 0.000 0.528 167 A N 0.059 122.885 122.820 0.010 0.000 2.651 167 A HA 0.718 5.008 4.320 -0.050 0.000 0.290 167 A C 0.015 177.607 177.584 0.014 0.000 1.185 167 A CA 0.059 52.102 52.037 0.010 0.000 0.746 167 A CB 0.673 19.677 19.000 0.007 0.000 1.213 167 A HN 1.085 nan 8.150 nan 0.000 0.429 168 K N 1.458 121.869 120.400 0.019 0.000 2.350 168 K HA 0.381 4.671 4.320 -0.050 0.000 0.279 168 K C 0.055 176.669 176.600 0.024 0.000 1.027 168 K CA -0.105 56.197 56.287 0.025 0.000 0.969 168 K CB 0.257 32.775 32.500 0.030 0.000 0.954 168 K HN 0.634 nan 8.250 nan 0.000 0.474 169 N N 0.192 118.909 118.700 0.029 0.000 2.463 169 N HA 0.307 5.017 4.740 -0.050 0.000 0.270 169 N C 0.275 175.809 175.510 0.039 0.000 1.205 169 N CA -0.784 52.283 53.050 0.028 0.000 0.974 169 N CB 1.136 39.639 38.487 0.027 0.000 1.197 169 N HN 0.688 nan 8.380 nan 0.000 0.504 170 G N -0.419 108.405 108.800 0.040 0.000 3.949 170 G HA2 0.157 4.087 3.960 -0.050 0.000 0.295 170 G HA3 0.157 4.087 3.960 -0.050 0.000 0.295 170 G C -0.277 174.667 174.900 0.074 0.000 1.286 170 G CA -0.502 44.629 45.100 0.051 0.000 1.171 170 G HN 0.440 nan 8.290 nan 0.000 0.586 171 K N -0.079 120.370 120.400 0.082 0.000 2.185 171 K HA 0.651 4.941 4.320 -0.050 0.000 0.240 171 K C -0.804 175.885 176.600 0.148 0.000 0.983 171 K CA -0.775 55.581 56.287 0.115 0.000 0.873 171 K CB 2.451 34.999 32.500 0.079 0.000 1.118 171 K HN 0.021 nan 8.250 nan 0.000 0.441 172 I N 1.854 122.555 120.570 0.218 0.000 2.509 172 I HA 0.213 4.353 4.170 -0.050 0.000 0.293 172 I C -0.563 175.686 176.117 0.219 0.000 1.020 172 I CA -1.021 60.425 61.300 0.243 0.000 1.088 172 I CB 1.774 39.981 38.000 0.345 0.000 1.267 172 I HN 0.466 nan 8.210 nan 0.000 0.430 173 N N 5.332 124.144 118.700 0.187 0.000 2.498 173 N HA 0.510 5.220 4.740 -0.050 0.000 0.287 173 N C -0.925 174.648 175.510 0.105 0.000 1.097 173 N CA -0.316 52.832 53.050 0.164 0.000 0.973 173 N CB 2.320 40.937 38.487 0.216 0.000 1.153 173 N HN 0.170 nan 8.380 nan 0.000 0.472 174 V N 1.869 121.782 119.914 -0.003 0.000 2.709 174 V HA 0.526 4.616 4.120 -0.050 0.000 0.308 174 V C -0.110 175.853 176.094 -0.219 0.000 1.062 174 V CA -0.791 61.478 62.300 -0.052 0.000 0.901 174 V CB 1.823 33.573 31.823 -0.122 0.000 1.003 174 V HN 0.462 nan 8.190 nan 0.000 0.425 175 I N 5.738 126.183 120.570 -0.209 0.000 2.420 175 I HA 0.361 4.501 4.170 -0.050 0.000 0.282 175 I C -1.634 174.435 176.117 -0.080 0.000 1.019 175 I CA -1.664 59.459 61.300 -0.294 0.000 1.130 175 I CB 2.596 40.401 38.000 -0.325 0.000 1.262 175 I HN 0.450 nan 8.210 nan 0.000 0.454 176 P HA 0.040 nan 4.420 nan 0.000 0.237 176 P C 0.764 178.039 177.300 -0.042 0.000 1.178 176 P CA 0.738 63.817 63.100 -0.036 0.000 0.766 176 P CB 0.531 32.205 31.700 -0.044 0.000 0.876 177 G N 0.862 109.658 108.800 -0.006 0.000 2.760 177 G HA2 -0.272 3.658 3.960 -0.050 0.000 0.246 177 G HA3 -0.272 3.658 3.960 -0.050 0.000 0.246 177 G C -0.944 173.587 174.900 -0.615 0.000 1.359 177 G CA -0.531 44.457 45.100 -0.187 0.000 0.861 177 G HN 0.220 nan 8.290 nan 0.000 0.541 178 F N 1.813 121.162 119.950 -1.003 0.000 2.651 178 F HA 0.488 4.984 4.527 -0.051 0.000 0.347 178 F C 1.133 176.688 175.800 -0.409 0.000 1.284 178 F CA 0.325 57.755 58.000 -0.949 0.000 1.175 178 F CB -0.172 38.350 39.000 -0.797 0.000 1.542 178 F HN 0.786 nan 8.300 nan 0.000 0.661 179 V N 1.927 121.632 119.914 -0.348 0.000 3.074 179 V HA 0.962 5.052 4.120 -0.050 0.000 0.314 179 V C 0.268 176.268 176.094 -0.155 0.000 1.117 179 V CA -0.581 61.586 62.300 -0.221 0.000 1.014 179 V CB 1.018 32.766 31.823 -0.125 0.000 1.057 179 V HN 0.519 nan 8.190 nan 0.000 0.438 180 G N 0.247 109.007 108.800 -0.067 0.000 2.522 180 G HA2 0.577 4.507 3.960 -0.050 0.000 0.304 180 G HA3 0.577 4.507 3.960 -0.050 0.000 0.304 180 G C -1.387 173.613 174.900 0.167 0.000 1.210 180 G CA -1.047 44.120 45.100 0.111 0.000 0.960 180 G HN 0.661 nan 8.290 nan 0.000 0.497 181 P HA -0.248 nan 4.420 nan 0.000 0.216 181 P C 1.912 179.285 177.300 0.122 0.000 1.154 181 P CA 2.281 65.471 63.100 0.149 0.000 0.865 181 P CB 0.036 31.830 31.700 0.157 0.000 0.789 182 A N -0.111 122.800 122.820 0.151 0.000 2.019 182 A HA -0.186 4.104 4.320 -0.050 0.000 0.219 182 A C 1.874 179.487 177.584 0.049 0.000 1.164 182 A CA 2.024 54.131 52.037 0.117 0.000 0.644 182 A CB -0.994 18.089 19.000 0.139 0.000 0.805 182 A HN 0.122 nan 8.150 nan 0.000 0.449 183 D N -1.049 119.364 120.400 0.021 0.000 2.240 183 D HA 0.041 4.651 4.640 -0.050 0.000 0.206 183 D C 1.931 178.199 176.300 -0.053 0.000 0.963 183 D CA 0.866 54.844 54.000 -0.036 0.000 0.863 183 D CB -0.257 40.507 40.800 -0.060 0.000 0.973 183 D HN 0.452 nan 8.370 nan 0.000 0.501 184 M N 0.204 119.791 119.600 -0.023 0.000 2.098 184 M HA -0.033 4.417 4.480 -0.050 0.000 0.262 184 M C 2.220 178.499 176.300 -0.036 0.000 1.072 184 M CA 1.293 56.571 55.300 -0.037 0.000 1.133 184 M CB -0.006 32.592 32.600 -0.004 0.000 1.344 184 M HN -0.160 nan 8.290 nan 0.000 0.414 185 R N -0.097 120.404 120.500 0.002 0.000 2.103 185 R HA -0.221 4.089 4.340 -0.050 0.000 0.242 185 R C 2.149 178.451 176.300 0.003 0.000 1.142 185 R CA 1.786 57.895 56.100 0.015 0.000 0.960 185 R CB -0.503 29.824 30.300 0.046 0.000 0.858 185 R HN 0.307 nan 8.270 nan 0.000 0.439 186 E N 1.154 121.349 120.200 -0.008 0.000 2.077 186 E HA -0.139 4.181 4.350 -0.050 0.000 0.193 186 E C 1.730 178.313 176.600 -0.028 0.000 0.989 186 E CA 1.281 57.671 56.400 -0.016 0.000 0.800 186 E CB -0.129 29.547 29.700 -0.040 0.000 0.746 186 E HN 0.326 nan 8.360 nan 0.000 0.452 187 I N 0.343 120.871 120.570 -0.071 0.000 2.439 187 I HA -0.205 3.935 4.170 -0.050 0.000 0.251 187 I C 2.252 178.377 176.117 0.012 0.000 1.139 187 I CA 0.935 62.211 61.300 -0.040 0.000 1.438 187 I CB -0.200 37.717 38.000 -0.138 0.000 1.085 187 I HN 0.048 nan 8.210 nan 0.000 0.427 188 K N 0.352 120.664 120.400 -0.147 0.000 2.097 188 K HA -0.155 4.135 4.320 -0.050 0.000 0.206 188 K C 2.286 178.879 176.600 -0.011 0.000 1.049 188 K CA 0.808 56.923 56.287 -0.285 0.000 0.933 188 K CB -0.210 32.211 32.500 -0.131 0.000 0.717 188 K HN 0.155 nan 8.250 nan 0.000 0.442 189 R N 1.059 121.585 120.500 0.044 0.000 2.127 189 R HA -0.111 4.199 4.340 -0.050 0.000 0.238 189 R C 1.957 178.325 176.300 0.114 0.000 1.134 189 R CA 1.130 57.280 56.100 0.083 0.000 0.975 189 R CB -0.188 30.147 30.300 0.059 0.000 0.865 189 R HN 0.105 nan 8.270 nan 0.000 0.447 190 L N -0.766 120.542 121.223 0.141 0.000 2.209 190 L HA 0.030 4.340 4.340 -0.050 0.000 0.207 190 L C 1.891 178.845 176.870 0.140 0.000 1.094 190 L CA 1.031 55.970 54.840 0.165 0.000 0.790 190 L CB -0.637 41.564 42.059 0.236 0.000 0.932 190 L HN 0.006 nan 8.230 nan 0.000 0.447 191 F N 0.431 120.395 119.950 0.023 0.000 2.075 191 F HA -0.223 4.275 4.527 -0.049 0.000 0.297 191 F C 2.673 178.531 175.800 0.096 0.000 1.113 191 F CA 2.025 60.034 58.000 0.016 0.000 1.218 191 F CB -0.218 38.692 39.000 -0.149 0.000 0.984 191 F HN 0.204 nan 8.300 nan 0.000 0.472 192 E N 0.015 120.428 120.200 0.355 0.000 2.107 192 E HA -0.166 4.154 4.350 -0.050 0.000 0.191 192 E C 2.279 178.974 176.600 0.157 0.000 0.982 192 E CA 0.882 57.453 56.400 0.284 0.000 0.809 192 E CB -0.185 29.704 29.700 0.315 0.000 0.756 192 E HN 0.321 nan 8.360 nan 0.000 0.459 193 A N 1.210 124.103 122.820 0.122 0.000 1.908 193 A HA -0.153 4.137 4.320 -0.050 0.000 0.218 193 A C 2.126 179.738 177.584 0.047 0.000 1.181 193 A CA 1.520 53.605 52.037 0.079 0.000 0.627 193 A CB -0.450 18.596 19.000 0.077 0.000 0.818 193 A HN 0.323 nan 8.150 nan 0.000 0.445 194 M N -0.869 118.739 119.600 0.013 0.000 2.628 194 M HA 0.000 4.450 4.480 -0.050 0.000 0.232 194 M C -0.075 176.220 176.300 -0.009 0.000 1.128 194 M CA 0.344 55.625 55.300 -0.032 0.000 1.040 194 M CB -0.383 32.140 32.600 -0.129 0.000 1.608 194 M HN 0.370 nan 8.290 nan 0.000 0.507 195 D N 2.095 122.523 120.400 0.046 0.000 2.890 195 D HA -0.177 4.433 4.640 -0.050 0.000 0.226 195 D C -1.141 175.213 176.300 0.091 0.000 1.207 195 D CA 0.695 54.742 54.000 0.080 0.000 0.764 195 D CB -0.682 40.151 40.800 0.055 0.000 0.948 195 D HN 0.362 nan 8.370 nan 0.000 0.404 196 I N 1.943 122.610 120.570 0.162 0.000 2.410 196 I HA 0.329 4.469 4.170 -0.050 0.000 0.286 196 I C -1.942 174.436 176.117 0.436 0.000 1.009 196 I CA -1.971 59.464 61.300 0.225 0.000 1.111 196 I CB 2.071 40.124 38.000 0.090 0.000 1.262 196 I HN -0.056 nan 8.210 nan 0.000 0.443 197 P HA 0.153 nan 4.420 nan 0.000 0.271 197 P C -1.577 175.872 177.300 0.248 0.000 1.216 197 P CA 0.262 63.457 63.100 0.159 0.000 0.776 197 P CB 0.563 32.283 31.700 0.035 0.000 0.881 198 Y N 0.257 120.589 120.300 0.054 0.000 2.705 198 Y HA 0.803 5.323 4.550 -0.050 0.000 0.332 198 Y C -0.631 175.240 175.900 -0.049 0.000 1.157 198 Y CA -1.738 56.320 58.100 -0.070 0.000 1.091 198 Y CB 1.016 39.168 38.460 -0.514 0.000 1.301 198 Y HN 0.097 nan 8.280 nan 0.000 0.488 199 I N 2.667 123.310 120.570 0.121 0.000 2.512 199 I HA 0.381 4.521 4.170 -0.050 0.000 0.287 199 I C -1.121 175.109 176.117 0.190 0.000 1.069 199 I CA -0.691 60.683 61.300 0.124 0.000 1.056 199 I CB 2.057 40.140 38.000 0.138 0.000 1.229 199 I HN 0.684 nan 8.210 nan 0.000 0.429 200 M N 8.214 127.932 119.600 0.196 0.000 2.181 200 M HA 0.599 5.049 4.480 -0.050 0.000 0.323 200 M C -1.800 174.593 176.300 0.155 0.000 1.004 200 M CA -0.558 54.791 55.300 0.083 0.000 0.941 200 M CB 1.334 33.939 32.600 0.009 0.000 1.579 200 M HN 0.556 nan 8.290 nan 0.000 0.427 201 F N 3.600 123.562 119.950 0.019 0.000 2.588 201 F HA 0.866 5.363 4.527 -0.050 0.000 0.310 201 F C -3.075 172.739 175.800 0.024 0.000 1.082 201 F CA -2.579 55.422 58.000 0.002 0.000 0.929 201 F CB 0.245 39.237 39.000 -0.014 0.000 1.254 201 F HN 0.364 nan 8.300 nan 0.000 0.455 202 P HA 0.073 nan 4.420 nan 0.000 0.272 202 P C -0.968 176.350 177.300 0.031 0.000 1.243 202 P CA 0.340 63.472 63.100 0.053 0.000 0.803 202 P CB 0.371 32.029 31.700 -0.070 0.000 0.974 203 D N -1.113 119.278 120.400 -0.015 0.000 2.823 203 D HA 0.065 4.675 4.640 -0.050 0.000 0.255 203 D C 0.119 176.388 176.300 -0.052 0.000 1.257 203 D CA -0.042 53.953 54.000 -0.008 0.000 0.803 203 D CB -0.746 40.072 40.800 0.030 0.000 1.384 203 D HN -0.001 nan 8.370 nan 0.000 0.541 204 T N -0.271 114.221 114.554 -0.103 0.000 3.077 204 T HA -0.085 4.235 4.350 -0.050 0.000 0.269 204 T C 1.852 176.520 174.700 -0.054 0.000 1.146 204 T CA 1.099 63.115 62.100 -0.140 0.000 1.091 204 T CB 0.122 68.851 68.868 -0.230 0.000 0.892 204 T HN 0.272 nan 8.240 nan 0.000 0.533 205 S N 1.440 117.135 115.700 -0.010 0.000 2.414 205 S HA -0.181 4.259 4.470 -0.050 0.000 0.238 205 S C 2.063 176.674 174.600 0.018 0.000 1.055 205 S CA 1.542 59.755 58.200 0.020 0.000 1.174 205 S CB -0.829 62.384 63.200 0.021 0.000 1.087 205 S HN 0.655 nan 8.310 nan 0.000 0.428 206 G N -0.310 108.490 108.800 0.000 0.000 3.518 206 G HA2 0.416 4.346 3.960 -0.050 0.000 0.273 206 G HA3 0.416 4.346 3.960 -0.050 0.000 0.273 206 G C 0.604 175.505 174.900 0.003 0.000 1.199 206 G CA -0.077 45.026 45.100 0.005 0.000 0.899 206 G HN 0.374 nan 8.290 nan 0.000 0.533 207 V N -0.409 119.493 119.914 -0.021 0.000 2.950 207 V HA 0.252 4.343 4.120 -0.050 0.000 0.231 207 V C 1.592 177.628 176.094 -0.097 0.000 1.205 207 V CA 0.417 62.690 62.300 -0.045 0.000 1.239 207 V CB -0.082 31.702 31.823 -0.065 0.000 1.050 207 V HN 0.229 nan 8.190 nan 0.000 0.498 208 L N 2.548 123.666 121.223 -0.175 0.000 2.978 208 L HA 0.379 4.689 4.340 -0.050 0.000 0.239 208 L C -0.291 176.469 176.870 -0.183 0.000 1.293 208 L CA -0.027 54.612 54.840 -0.336 0.000 1.085 208 L CB -0.463 41.097 42.059 -0.832 0.000 1.432 208 L HN 0.597 nan 8.230 nan 0.000 0.512 209 D N -1.668 118.719 120.400 -0.022 0.000 2.779 209 D HA 0.655 5.265 4.640 -0.050 0.000 0.331 209 D C -0.176 176.205 176.300 0.136 0.000 1.331 209 D CA -0.145 53.928 54.000 0.122 0.000 0.866 209 D CB 1.937 42.941 40.800 0.340 0.000 1.409 209 D HN -0.004 nan 8.370 nan 0.000 0.486 210 G N -0.487 108.448 108.800 0.224 0.000 2.371 210 G HA2 0.262 4.192 3.960 -0.050 0.000 0.663 210 G HA3 0.262 4.192 3.960 -0.050 0.000 0.663 210 G C -3.076 171.892 174.900 0.112 0.000 1.311 210 G CA -0.849 44.323 45.100 0.120 0.000 0.985 210 G HN 0.632 nan 8.290 nan 0.000 0.566 211 P HA 0.507 nan 4.420 nan 0.000 0.280 211 P C -0.219 177.121 177.300 0.066 0.000 1.244 211 P CA -0.057 63.077 63.100 0.056 0.000 0.784 211 P CB 1.235 32.954 31.700 0.033 0.000 0.913 212 T N 1.692 116.286 114.554 0.067 0.000 2.729 212 T HA 0.250 4.570 4.350 -0.050 0.000 0.296 212 T C 1.261 175.991 174.700 0.050 0.000 0.928 212 T CA 0.127 62.265 62.100 0.064 0.000 1.045 212 T CB 0.184 69.090 68.868 0.063 0.000 0.902 212 T HN 0.552 nan 8.240 nan 0.000 0.500 213 T N 0.154 114.737 114.554 0.048 0.000 2.990 213 T HA 0.415 4.735 4.350 -0.050 0.000 0.249 213 T C 1.671 176.393 174.700 0.037 0.000 1.039 213 T CA 0.552 62.675 62.100 0.037 0.000 1.036 213 T CB 0.288 69.174 68.868 0.030 0.000 0.994 213 T HN 0.805 nan 8.240 nan 0.000 0.489 214 G N 1.881 110.710 108.800 0.048 0.000 2.253 214 G HA2 -0.146 3.784 3.960 -0.050 0.000 0.209 214 G HA3 -0.146 3.784 3.960 -0.050 0.000 0.209 214 G C -0.183 174.751 174.900 0.057 0.000 0.997 214 G CA -0.044 45.084 45.100 0.047 0.000 0.640 214 G HN 0.899 nan 8.290 nan 0.000 0.496 215 E N -0.059 120.175 120.200 0.056 0.000 2.183 215 E HA 0.629 4.949 4.350 -0.050 0.000 0.271 215 E C -1.037 175.612 176.600 0.081 0.000 0.919 215 E CA -1.255 55.179 56.400 0.058 0.000 0.781 215 E CB 2.176 31.892 29.700 0.028 0.000 1.140 215 E HN 0.338 nan 8.360 nan 0.000 0.402 216 Y N 2.283 122.586 120.300 0.005 0.000 2.323 216 Y HA 0.400 4.913 4.550 -0.061 0.000 0.331 216 Y C -1.195 174.698 175.900 -0.011 0.000 1.092 216 Y CA -0.915 57.181 58.100 -0.005 0.000 1.150 216 Y CB 1.326 39.778 38.460 -0.013 0.000 1.200 216 Y HN 0.413 nan 8.280 nan 0.000 0.472 217 K N 6.838 126.748 120.400 -0.817 0.000 2.358 217 K HA 0.258 4.548 4.320 -0.050 0.000 0.260 217 K C 0.669 176.672 176.600 -0.994 0.000 0.956 217 K CA -0.497 55.363 56.287 -0.712 0.000 0.834 217 K CB 1.588 33.924 32.500 -0.272 0.000 1.102 217 K HN 0.925 nan 8.250 nan 0.000 0.431 218 M N 1.829 120.879 119.600 -0.918 0.000 2.192 218 M HA -0.131 4.319 4.480 -0.050 0.000 0.259 218 M C -0.503 175.283 176.300 -0.857 0.000 1.071 218 M CA 1.880 56.717 55.300 -0.770 0.000 1.082 218 M CB 0.220 32.339 32.600 -0.802 0.000 1.373 218 M HN 0.554 nan 8.290 nan 0.000 0.408 219 Y N 0.249 120.446 120.300 -0.172 0.000 2.712 219 Y HA 0.477 4.996 4.550 -0.052 0.000 0.328 219 Y C -2.271 173.577 175.900 -0.087 0.000 0.995 219 Y CA -3.645 54.382 58.100 -0.121 0.000 1.283 219 Y CB -0.481 37.885 38.460 -0.158 0.000 1.092 219 Y HN 0.095 nan 8.280 nan 0.000 0.519 220 P HA -0.020 nan 4.420 nan 0.000 0.270 220 P C 0.674 178.090 177.300 0.193 0.000 1.227 220 P CA -0.113 63.020 63.100 0.054 0.000 0.788 220 P CB 0.825 32.540 31.700 0.025 0.000 0.926 221 E N 0.068 120.352 120.200 0.140 0.000 2.489 221 E HA 0.088 4.409 4.350 -0.050 0.000 0.193 221 E C 0.936 177.444 176.600 -0.154 0.000 1.057 221 E CA -0.147 56.300 56.400 0.078 0.000 0.866 221 E CB -0.319 29.385 29.700 0.007 0.000 0.916 221 E HN 0.458 nan 8.360 nan 0.000 0.500 222 G N 0.874 109.652 108.800 -0.036 0.000 2.494 222 G HA2 0.470 4.400 3.960 -0.050 0.000 0.270 222 G HA3 0.470 4.400 3.960 -0.050 0.000 0.270 222 G C 0.399 175.279 174.900 -0.034 0.000 1.423 222 G CA 0.045 45.105 45.100 -0.065 0.000 1.055 222 G HN 0.497 nan 8.290 nan 0.000 0.536 223 G N -2.665 106.125 108.800 -0.017 0.000 2.746 223 G HA2 0.217 4.147 3.960 -0.050 0.000 0.685 223 G HA3 0.217 4.147 3.960 -0.050 0.000 0.685 223 G C -0.168 174.744 174.900 0.019 0.000 1.350 223 G CA -0.153 44.957 45.100 0.016 0.000 0.837 223 G HN 1.219 nan 8.290 nan 0.000 0.564 224 T N 1.431 116.012 114.554 0.045 0.000 2.889 224 T HA 0.522 4.842 4.350 -0.050 0.000 0.291 224 T C 0.671 175.402 174.700 0.051 0.000 0.995 224 T CA -0.279 61.848 62.100 0.046 0.000 1.092 224 T CB 1.391 70.306 68.868 0.078 0.000 0.954 224 T HN 0.632 nan 8.240 nan 0.000 0.506 225 K N 2.238 122.657 120.400 0.032 0.000 2.298 225 K HA 0.232 4.522 4.320 -0.050 0.000 0.280 225 K C 1.317 177.918 176.600 0.002 0.000 1.032 225 K CA -0.760 55.554 56.287 0.045 0.000 0.958 225 K CB 0.636 33.151 32.500 0.025 0.000 0.978 225 K HN 0.402 nan 8.250 nan 0.000 0.472 226 I N 2.576 123.142 120.570 -0.007 0.000 2.113 226 I HA -0.345 3.795 4.170 -0.050 0.000 0.242 226 I C 1.667 177.758 176.117 -0.043 0.000 1.064 226 I CA 1.860 63.139 61.300 -0.036 0.000 1.320 226 I CB -0.914 37.066 38.000 -0.034 0.000 1.028 226 I HN 0.706 nan 8.210 nan 0.000 0.406 227 E N 0.891 121.074 120.200 -0.028 0.000 2.097 227 E HA -0.240 4.080 4.350 -0.050 0.000 0.196 227 E C 1.829 178.407 176.600 -0.037 0.000 1.000 227 E CA 1.716 58.099 56.400 -0.029 0.000 0.804 227 E CB -0.192 29.496 29.700 -0.020 0.000 0.740 227 E HN 0.506 nan 8.360 nan 0.000 0.454 228 D N -0.013 120.366 120.400 -0.035 0.000 2.183 228 D HA -0.072 4.538 4.640 -0.050 0.000 0.203 228 D C 1.903 178.164 176.300 -0.066 0.000 0.969 228 D CA 0.624 54.603 54.000 -0.035 0.000 0.842 228 D CB -0.058 40.731 40.800 -0.019 0.000 0.957 228 D HN 0.120 nan 8.370 nan 0.000 0.484 229 L N 0.806 121.963 121.223 -0.109 0.000 2.201 229 L HA -0.107 4.203 4.340 -0.050 0.000 0.212 229 L C 2.318 179.071 176.870 -0.196 0.000 1.105 229 L CA 1.095 55.793 54.840 -0.237 0.000 0.775 229 L CB -0.084 41.823 42.059 -0.253 0.000 0.913 229 L HN -0.119 nan 8.230 nan 0.000 0.440 230 K N -0.744 119.590 120.400 -0.109 0.000 2.217 230 K HA -0.134 4.156 4.320 -0.050 0.000 0.202 230 K C 1.284 177.851 176.600 -0.055 0.000 1.051 230 K CA 0.946 57.187 56.287 -0.076 0.000 0.952 230 K CB -0.090 32.381 32.500 -0.048 0.000 0.736 230 K HN 0.180 nan 8.250 nan 0.000 0.453 231 D N 0.733 121.106 120.400 -0.045 0.000 2.355 231 D HA -0.066 4.544 4.640 -0.050 0.000 0.218 231 D C 1.450 177.749 176.300 -0.002 0.000 1.004 231 D CA 0.768 54.757 54.000 -0.019 0.000 0.880 231 D CB 0.190 40.982 40.800 -0.014 0.000 0.911 231 D HN 0.213 nan 8.370 nan 0.000 0.528 232 T N -3.337 111.207 114.554 -0.017 0.000 2.881 232 T HA -0.068 4.252 4.350 -0.050 0.000 0.270 232 T C 2.051 176.779 174.700 0.048 0.000 1.068 232 T CA 1.084 63.206 62.100 0.037 0.000 1.131 232 T CB -0.659 68.206 68.868 -0.006 0.000 0.871 232 T HN 0.088 nan 8.240 nan 0.000 0.479 233 G N 1.344 110.153 108.800 0.014 0.000 2.559 233 G HA2 -0.063 3.867 3.960 -0.050 0.000 0.216 233 G HA3 -0.063 3.867 3.960 -0.050 0.000 0.216 233 G C 1.149 176.068 174.900 0.032 0.000 1.126 233 G CA 0.049 45.162 45.100 0.023 0.000 0.778 233 G HN 0.524 nan 8.290 nan 0.000 0.543 234 N N 0.434 119.153 118.700 0.032 0.000 2.401 234 N HA 0.187 4.897 4.740 -0.050 0.000 0.264 234 N C -0.210 175.327 175.510 0.045 0.000 1.238 234 N CA -0.033 53.036 53.050 0.032 0.000 0.889 234 N CB 1.061 39.560 38.487 0.020 0.000 1.196 234 N HN 0.038 nan 8.380 nan 0.000 0.511 235 S N -0.188 115.550 115.700 0.063 0.000 2.745 235 S HA 0.299 4.739 4.470 -0.050 0.000 0.292 235 S C 0.756 175.403 174.600 0.078 0.000 1.133 235 S CA -0.581 57.665 58.200 0.078 0.000 0.998 235 S CB 1.763 65.026 63.200 0.104 0.000 1.087 235 S HN 0.108 nan 8.310 nan 0.000 0.551 236 D N -0.321 120.130 120.400 0.084 0.000 2.301 236 D HA 0.275 4.885 4.640 -0.050 0.000 0.206 236 D C 0.025 176.379 176.300 0.089 0.000 0.979 236 D CA 0.625 54.671 54.000 0.077 0.000 0.874 236 D CB 0.195 41.036 40.800 0.068 0.000 0.968 236 D HN 0.134 nan 8.370 nan 0.000 0.510 237 L N -0.669 120.622 121.223 0.113 0.000 2.622 237 L HA 0.332 4.642 4.340 -0.050 0.000 0.258 237 L C -1.486 175.482 176.870 0.162 0.000 0.996 237 L CA -0.288 54.630 54.840 0.131 0.000 0.858 237 L CB 2.354 44.480 42.059 0.112 0.000 1.449 237 L HN -0.284 nan 8.230 nan 0.000 0.411 238 T N 2.967 117.633 114.554 0.187 0.000 2.887 238 T HA 0.743 5.063 4.350 -0.050 0.000 0.288 238 T C -0.970 173.855 174.700 0.209 0.000 1.021 238 T CA -0.423 61.794 62.100 0.195 0.000 1.000 238 T CB 1.450 70.440 68.868 0.203 0.000 1.034 238 T HN 0.456 nan 8.240 nan 0.000 0.467 239 L N 2.137 123.473 121.223 0.189 0.000 2.376 239 L HA 0.499 4.809 4.340 -0.050 0.000 0.275 239 L C -0.158 176.812 176.870 0.166 0.000 0.987 239 L CA -0.797 54.165 54.840 0.202 0.000 0.828 239 L CB 2.000 44.205 42.059 0.244 0.000 1.249 239 L HN 0.613 nan 8.230 nan 0.000 0.409 240 S N 4.402 120.214 115.700 0.186 0.000 2.422 240 S HA 0.480 4.920 4.470 -0.050 0.000 0.298 240 S C -0.230 174.448 174.600 0.130 0.000 1.118 240 S CA -0.559 57.724 58.200 0.139 0.000 1.083 240 S CB 1.220 64.526 63.200 0.177 0.000 0.971 240 S HN 0.273 nan 8.310 nan 0.000 0.478 241 L N 3.592 124.866 121.223 0.086 0.000 2.556 241 L HA 0.605 4.915 4.340 -0.050 0.000 0.245 241 L C 0.743 177.644 176.870 0.052 0.000 1.174 241 L CA 0.247 55.125 54.840 0.064 0.000 1.117 241 L CB -0.199 41.869 42.059 0.015 0.000 1.409 241 L HN 1.004 nan 8.230 nan 0.000 0.411 242 G N -0.383 108.471 108.800 0.089 0.000 2.400 242 G HA2 0.014 3.944 3.960 -0.050 0.000 0.199 242 G HA3 0.014 3.944 3.960 -0.050 0.000 0.199 242 G C 0.470 175.456 174.900 0.144 0.000 1.383 242 G CA -0.129 45.034 45.100 0.106 0.000 1.117 242 G HN 0.323 nan 8.290 nan 0.000 0.621 243 S N 1.097 116.907 115.700 0.184 0.000 2.428 243 S HA -0.088 4.352 4.470 -0.050 0.000 0.230 243 S C 1.720 176.402 174.600 0.136 0.000 1.014 243 S CA 1.528 59.825 58.200 0.161 0.000 0.957 243 S CB -0.211 63.088 63.200 0.165 0.000 0.784 243 S HN 0.607 nan 8.310 nan 0.000 0.499 244 Y N 1.664 121.988 120.300 0.040 0.000 2.337 244 Y HA 0.360 4.880 4.550 -0.050 0.000 0.293 244 Y C 2.655 178.560 175.900 0.008 0.000 1.123 244 Y CA 0.486 58.594 58.100 0.013 0.000 1.201 244 Y CB -0.344 38.107 38.460 -0.014 0.000 1.011 244 Y HN 0.441 nan 8.280 nan 0.000 0.545 245 A N -2.251 120.670 122.820 0.168 0.000 2.070 245 A HA 0.124 4.414 4.320 -0.050 0.000 0.202 245 A C 1.855 179.572 177.584 0.222 0.000 1.277 245 A CA 0.717 52.852 52.037 0.162 0.000 0.872 245 A CB -0.242 18.775 19.000 0.028 0.000 0.933 245 A HN 0.159 nan 8.150 nan 0.000 0.475 246 S N 0.302 116.088 115.700 0.145 0.000 2.556 246 S HA 0.059 4.499 4.470 -0.050 0.000 0.216 246 S C 0.710 175.330 174.600 0.032 0.000 0.970 246 S CA 0.360 58.626 58.200 0.110 0.000 0.912 246 S CB 0.061 63.307 63.200 0.077 0.000 0.790 246 S HN 0.478 nan 8.310 nan 0.000 0.504 247 D N 1.437 121.854 120.400 0.028 0.000 2.240 247 D HA 0.110 4.720 4.640 -0.050 0.000 0.206 247 D C 1.825 178.048 176.300 -0.129 0.000 0.963 247 D CA 0.235 54.207 54.000 -0.047 0.000 0.863 247 D CB -0.020 40.794 40.800 0.023 0.000 0.973 247 D HN 0.131 nan 8.370 nan 0.000 0.501 248 L N 0.647 121.833 121.223 -0.062 0.000 2.017 248 L HA -0.052 4.258 4.340 -0.050 0.000 0.208 248 L C 2.295 179.109 176.870 -0.093 0.000 1.073 248 L CA 1.858 56.656 54.840 -0.071 0.000 0.745 248 L CB -1.434 40.606 42.059 -0.030 0.000 0.894 248 L HN 0.110 nan 8.230 nan 0.000 0.432 249 G N -0.672 108.098 108.800 -0.050 0.000 2.545 249 G HA2 -0.321 3.609 3.960 -0.050 0.000 0.217 249 G HA3 -0.321 3.609 3.960 -0.050 0.000 0.217 249 G C 1.748 176.588 174.900 -0.100 0.000 1.218 249 G CA 1.586 46.680 45.100 -0.010 0.000 0.787 249 G HN 0.534 nan 8.290 nan 0.000 0.571 250 A N 1.005 123.693 122.820 -0.221 0.000 1.909 250 A HA -0.274 4.016 4.320 -0.050 0.000 0.221 250 A C 2.314 179.429 177.584 -0.781 0.000 1.223 250 A CA 2.682 54.429 52.037 -0.483 0.000 0.658 250 A CB -0.624 17.962 19.000 -0.690 0.000 0.831 250 A HN 0.470 nan 8.150 nan 0.000 0.462 251 K N -1.564 118.314 120.400 -0.871 0.000 2.001 251 K HA -0.083 4.207 4.320 -0.050 0.000 0.208 251 K C 2.124 178.608 176.600 -0.194 0.000 1.048 251 K CA 1.747 57.711 56.287 -0.538 0.000 0.932 251 K CB -0.553 31.777 32.500 -0.284 0.000 0.715 251 K HN 0.512 nan 8.250 nan 0.000 0.437 252 T N 2.148 116.618 114.554 -0.140 0.000 2.833 252 T HA -0.087 4.233 4.350 -0.050 0.000 0.269 252 T C 1.749 176.434 174.700 -0.025 0.000 1.054 252 T CA 0.766 62.833 62.100 -0.056 0.000 1.135 252 T CB -0.092 68.754 68.868 -0.038 0.000 0.869 252 T HN 0.153 nan 8.240 nan 0.000 0.466 253 L N 0.810 122.024 121.223 -0.015 0.000 2.056 253 L HA -0.030 4.280 4.340 -0.050 0.000 0.207 253 L C 2.818 179.711 176.870 0.038 0.000 1.078 253 L CA 1.469 56.330 54.840 0.034 0.000 0.749 253 L CB -0.196 41.917 42.059 0.091 0.000 0.901 253 L HN 0.179 nan 8.230 nan 0.000 0.433 254 E N 0.202 120.423 120.200 0.034 0.000 2.216 254 E HA -0.233 4.087 4.350 -0.050 0.000 0.192 254 E C 1.956 178.599 176.600 0.071 0.000 0.988 254 E CA 0.954 57.408 56.400 0.090 0.000 0.834 254 E CB 0.318 30.131 29.700 0.189 0.000 0.772 254 E HN 0.346 nan 8.360 nan 0.000 0.479 255 K N 0.748 121.172 120.400 0.040 0.000 2.076 255 K HA -0.033 4.257 4.320 -0.050 0.000 0.204 255 K C 2.187 178.800 176.600 0.022 0.000 1.051 255 K CA 0.996 57.304 56.287 0.034 0.000 0.949 255 K CB 0.079 32.591 32.500 0.019 0.000 0.726 255 K HN -0.073 nan 8.250 nan 0.000 0.443 256 K N -0.080 120.327 120.400 0.011 0.000 1.979 256 K HA -0.087 4.203 4.320 -0.050 0.000 0.213 256 K C 1.676 178.283 176.600 0.012 0.000 1.036 256 K CA 1.752 58.041 56.287 0.004 0.000 0.954 256 K CB -0.202 32.293 32.500 -0.008 0.000 0.743 256 K HN 0.202 nan 8.250 nan 0.000 0.443 257 C N 1.729 121.040 119.300 0.019 0.000 2.522 257 C HA 0.218 4.648 4.460 -0.050 0.000 0.271 257 C C 0.267 175.280 174.990 0.037 0.000 1.425 257 C CA -0.420 58.612 59.018 0.024 0.000 1.751 257 C CB -0.625 27.131 27.740 0.027 0.000 1.775 257 C HN 0.521 nan 8.230 nan 0.000 0.557 258 K N 0.455 120.884 120.400 0.048 0.000 3.077 258 K HA -0.156 4.134 4.320 -0.050 0.000 0.264 258 K C -0.547 176.099 176.600 0.076 0.000 1.008 258 K CA 0.302 56.626 56.287 0.062 0.000 0.740 258 K CB -1.574 30.954 32.500 0.048 0.000 1.273 258 K HN 0.451 nan 8.250 nan 0.000 0.477 259 V N 2.608 122.578 119.914 0.093 0.000 2.348 259 V HA 0.198 4.288 4.120 -0.050 0.000 0.270 259 V C -1.327 174.860 176.094 0.156 0.000 1.037 259 V CA -1.351 61.015 62.300 0.109 0.000 0.872 259 V CB 1.258 33.148 31.823 0.112 0.000 1.002 259 V HN 0.136 nan 8.190 nan 0.000 0.464 260 P HA 0.209 nan 4.420 nan 0.000 0.272 260 P C -0.936 176.526 177.300 0.270 0.000 1.223 260 P CA 0.016 63.229 63.100 0.187 0.000 0.784 260 P CB 0.785 32.539 31.700 0.091 0.000 0.923 261 F N -0.476 119.506 119.950 0.053 0.000 2.579 261 F HA 0.727 5.224 4.527 -0.049 0.000 0.324 261 F C -0.418 175.414 175.800 0.053 0.000 1.058 261 F CA -1.599 56.436 58.000 0.059 0.000 0.944 261 F CB 1.499 40.535 39.000 0.060 0.000 1.245 261 F HN 0.105 nan 8.300 nan 0.000 0.477 262 K N 1.109 121.593 120.400 0.140 0.000 2.324 262 K HA 0.558 4.848 4.320 -0.050 0.000 0.253 262 K C -1.198 175.488 176.600 0.143 0.000 0.932 262 K CA -0.944 55.350 56.287 0.012 0.000 0.799 262 K CB 2.191 34.709 32.500 0.031 0.000 1.154 262 K HN 0.730 nan 8.250 nan 0.000 0.425 263 T N 3.464 118.083 114.554 0.109 0.000 2.767 263 T HA 0.362 4.682 4.350 -0.050 0.000 0.288 263 T C -0.159 174.612 174.700 0.120 0.000 0.963 263 T CA -0.803 61.400 62.100 0.171 0.000 1.019 263 T CB 0.437 69.421 68.868 0.193 0.000 0.923 263 T HN 0.124 nan 8.240 nan 0.000 0.468 264 L N 1.897 123.202 121.223 0.136 0.000 2.298 264 L HA 0.620 4.931 4.340 -0.050 0.000 0.268 264 L C 0.758 177.695 176.870 0.112 0.000 1.010 264 L CA -1.097 53.817 54.840 0.124 0.000 0.812 264 L CB 0.695 42.855 42.059 0.169 0.000 1.331 264 L HN 0.476 nan 8.230 nan 0.000 0.450 265 R N -0.215 120.342 120.500 0.096 0.000 2.528 265 R HA 0.323 4.633 4.340 -0.050 0.000 0.271 265 R C -0.583 175.748 176.300 0.051 0.000 1.056 265 R CA -0.505 55.642 56.100 0.078 0.000 1.117 265 R CB 0.466 30.807 30.300 0.068 0.000 1.085 265 R HN 0.566 nan 8.270 nan 0.000 0.530 266 T N 3.943 118.517 114.554 0.033 0.000 2.866 266 T HA 0.029 4.349 4.350 -0.050 0.000 0.293 266 T C -1.983 172.682 174.700 -0.058 0.000 1.005 266 T CA -0.502 61.588 62.100 -0.018 0.000 1.162 266 T CB 0.105 68.975 68.868 0.002 0.000 0.968 266 T HN 0.234 nan 8.240 nan 0.000 0.530 267 P HA 0.199 nan 4.420 nan 0.000 0.262 267 P C -0.359 176.827 177.300 -0.189 0.000 1.647 267 P CA 0.138 63.118 63.100 -0.200 0.000 0.865 267 P CB -0.554 30.866 31.700 -0.466 0.000 1.834 268 I N 0.505 120.996 120.570 -0.131 0.000 2.331 268 I HA 0.446 4.586 4.170 -0.050 0.000 0.292 268 I C 1.042 177.002 176.117 -0.261 0.000 0.998 268 I CA 0.203 61.388 61.300 -0.192 0.000 1.267 268 I CB 0.592 38.552 38.000 -0.066 0.000 1.386 268 I HN 0.226 nan 8.210 nan 0.000 0.476 269 G N 3.832 112.331 108.800 -0.501 0.000 2.785 269 G HA2 -0.169 3.761 3.960 -0.050 0.000 0.685 269 G HA3 -0.169 3.761 3.960 -0.050 0.000 0.685 269 G C 0.547 175.438 174.900 -0.014 0.000 1.480 269 G CA -0.554 44.273 45.100 -0.454 0.000 0.915 269 G HN 0.493 nan 8.290 nan 0.000 0.576 270 V N 1.338 121.357 119.914 0.174 0.000 2.242 270 V HA -0.357 3.733 4.120 -0.050 0.000 0.257 270 V C 3.057 179.255 176.094 0.174 0.000 1.073 270 V CA 3.520 65.962 62.300 0.236 0.000 1.058 270 V CB -1.264 30.698 31.823 0.232 0.000 0.664 270 V HN 1.036 nan 8.190 nan 0.000 0.451 271 S N 0.415 116.198 115.700 0.139 0.000 2.343 271 S HA -0.123 4.317 4.470 -0.050 0.000 0.219 271 S C 2.130 176.783 174.600 0.089 0.000 1.033 271 S CA 1.466 59.729 58.200 0.104 0.000 1.014 271 S CB -0.656 62.598 63.200 0.091 0.000 0.915 271 S HN 0.716 nan 8.310 nan 0.000 0.435 272 A N 1.270 124.133 122.820 0.071 0.000 2.066 272 A HA 0.004 4.294 4.320 -0.050 0.000 0.218 272 A C 2.184 179.801 177.584 0.055 0.000 1.157 272 A CA 1.523 53.596 52.037 0.059 0.000 0.670 272 A CB -0.921 18.102 19.000 0.039 0.000 0.804 272 A HN 0.507 nan 8.150 nan 0.000 0.453 273 T N -0.118 114.446 114.554 0.017 0.000 2.942 273 T HA -0.057 4.264 4.350 -0.050 0.000 0.265 273 T C 1.275 176.017 174.700 0.071 0.000 1.062 273 T CA 1.208 63.281 62.100 -0.044 0.000 1.139 273 T CB -0.235 68.439 68.868 -0.324 0.000 0.883 273 T HN 0.380 nan 8.240 nan 0.000 0.468 274 D N 1.239 121.721 120.400 0.137 0.000 2.097 274 D HA -0.061 4.549 4.640 -0.050 0.000 0.197 274 D C 2.177 178.534 176.300 0.096 0.000 0.984 274 D CA 0.931 55.028 54.000 0.161 0.000 0.826 274 D CB -0.276 40.618 40.800 0.158 0.000 0.973 274 D HN 0.349 nan 8.370 nan 0.000 0.460 275 E N -0.278 119.975 120.200 0.088 0.000 2.204 275 E HA -0.151 4.169 4.350 -0.050 0.000 0.195 275 E C 1.734 178.374 176.600 0.066 0.000 0.990 275 E CA 0.478 56.916 56.400 0.062 0.000 0.821 275 E CB -0.363 29.377 29.700 0.067 0.000 0.750 275 E HN 0.250 nan 8.360 nan 0.000 0.477 276 F N 0.459 120.393 119.950 -0.028 0.000 2.051 276 F HA -0.087 4.410 4.527 -0.050 0.000 0.296 276 F C 1.900 177.659 175.800 -0.069 0.000 1.122 276 F CA 1.591 59.563 58.000 -0.047 0.000 1.201 276 F CB -0.571 38.386 39.000 -0.072 0.000 0.978 276 F HN 0.042 nan 8.300 nan 0.000 0.472 277 I N -0.075 120.309 120.570 -0.310 0.000 2.423 277 I HA -0.342 3.798 4.170 -0.050 0.000 0.254 277 I C 2.171 178.139 176.117 -0.249 0.000 1.151 277 I CA 0.901 61.998 61.300 -0.339 0.000 1.421 277 I CB -0.349 37.614 38.000 -0.061 0.000 1.079 277 I HN 0.239 nan 8.210 nan 0.000 0.431 278 M N -0.325 119.188 119.600 -0.145 0.000 2.156 278 M HA -0.059 4.391 4.480 -0.050 0.000 0.264 278 M C 2.545 178.765 176.300 -0.133 0.000 1.067 278 M CA 1.779 57.020 55.300 -0.098 0.000 1.131 278 M CB -1.518 31.059 32.600 -0.038 0.000 1.368 278 M HN 0.275 nan 8.290 nan 0.000 0.416 279 A N -0.187 122.536 122.820 -0.161 0.000 1.940 279 A HA -0.151 4.139 4.320 -0.050 0.000 0.219 279 A C 2.144 179.602 177.584 -0.211 0.000 1.176 279 A CA 1.405 53.352 52.037 -0.150 0.000 0.631 279 A CB -0.861 18.068 19.000 -0.119 0.000 0.814 279 A HN 0.389 nan 8.150 nan 0.000 0.446 280 L N -0.234 120.768 121.223 -0.368 0.000 2.275 280 L HA -0.056 4.254 4.340 -0.050 0.000 0.215 280 L C 2.578 179.304 176.870 -0.240 0.000 1.119 280 L CA 1.803 56.405 54.840 -0.396 0.000 0.790 280 L CB -0.347 41.322 42.059 -0.651 0.000 0.919 280 L HN 0.335 nan 8.230 nan 0.000 0.443 281 S N -0.630 114.960 115.700 -0.184 0.000 2.355 281 S HA -0.093 4.347 4.470 -0.050 0.000 0.216 281 S C 1.734 176.286 174.600 -0.080 0.000 1.037 281 S CA 0.828 58.959 58.200 -0.114 0.000 0.955 281 S CB -0.184 62.962 63.200 -0.090 0.000 0.877 281 S HN 0.560 nan 8.310 nan 0.000 0.488 282 E N 2.930 123.087 120.200 -0.071 0.000 2.219 282 E HA -0.069 4.251 4.350 -0.050 0.000 0.198 282 E C 1.457 178.034 176.600 -0.038 0.000 0.998 282 E CA 1.341 57.713 56.400 -0.047 0.000 0.818 282 E CB -0.606 29.070 29.700 -0.040 0.000 0.741 282 E HN 0.442 nan 8.360 nan 0.000 0.477 283 A N 0.949 123.740 122.820 -0.048 0.000 1.903 283 A HA -0.011 4.279 4.320 -0.050 0.000 0.217 283 A C 2.509 180.080 177.584 -0.022 0.000 1.387 283 A CA 1.865 53.885 52.037 -0.027 0.000 0.604 283 A CB -1.289 17.696 19.000 -0.026 0.000 1.043 283 A HN 0.397 nan 8.150 nan 0.000 0.481 284 T N -3.373 111.162 114.554 -0.032 0.000 2.915 284 T HA 0.298 4.618 4.350 -0.050 0.000 0.269 284 T C 1.471 176.159 174.700 -0.020 0.000 1.071 284 T CA 1.535 63.625 62.100 -0.016 0.000 1.132 284 T CB -0.382 68.476 68.868 -0.017 0.000 0.878 284 T HN 2.008 nan 8.240 nan 0.000 0.479 285 G N 0.561 109.341 108.800 -0.033 0.000 2.141 285 G HA2 -0.211 3.719 3.960 -0.050 0.000 0.231 285 G HA3 -0.211 3.719 3.960 -0.050 0.000 0.231 285 G C -0.061 174.822 174.900 -0.029 0.000 0.984 285 G CA -0.078 45.006 45.100 -0.027 0.000 0.660 285 G HN 0.662 nan 8.290 nan 0.000 0.525 286 K N 1.023 121.398 120.400 -0.042 0.000 2.368 286 K HA 0.503 4.793 4.320 -0.050 0.000 0.282 286 K C 0.515 177.089 176.600 -0.043 0.000 1.035 286 K CA -0.136 56.127 56.287 -0.041 0.000 0.973 286 K CB 0.507 32.973 32.500 -0.057 0.000 0.957 286 K HN 0.291 nan 8.250 nan 0.000 0.474 287 E N 1.143 121.327 120.200 -0.027 0.000 2.360 287 E HA 0.084 4.404 4.350 -0.050 0.000 0.269 287 E C -0.760 175.826 176.600 -0.024 0.000 1.022 287 E CA -0.163 56.224 56.400 -0.022 0.000 0.887 287 E CB 0.703 30.396 29.700 -0.012 0.000 0.990 287 E HN 0.189 nan 8.360 nan 0.000 0.426 288 V N 6.605 126.505 119.914 -0.022 0.000 2.427 288 V HA 0.190 4.280 4.120 -0.050 0.000 0.268 288 V C -1.849 174.245 176.094 0.001 0.000 1.046 288 V CA -1.448 60.843 62.300 -0.015 0.000 0.970 288 V CB 0.394 32.211 31.823 -0.010 0.000 1.001 288 V HN 0.658 nan 8.190 nan 0.000 0.476 289 P HA 0.268 nan 4.420 nan 0.000 0.274 289 P C 0.769 178.079 177.300 0.017 0.000 1.246 289 P CA -0.366 62.742 63.100 0.014 0.000 0.795 289 P CB 0.772 32.484 31.700 0.021 0.000 1.006 290 A N 0.903 123.731 122.820 0.013 0.000 2.024 290 A HA -0.180 4.110 4.320 -0.050 0.000 0.220 290 A C 1.999 179.591 177.584 0.013 0.000 1.164 290 A CA 2.180 54.222 52.037 0.009 0.000 0.643 290 A CB -1.571 17.433 19.000 0.008 0.000 0.806 290 A HN 0.577 nan 8.150 nan 0.000 0.451 291 S N 0.475 116.190 115.700 0.025 0.000 2.335 291 S HA -0.112 4.328 4.470 -0.050 0.000 0.216 291 S C 1.812 176.442 174.600 0.049 0.000 1.032 291 S CA 1.451 59.672 58.200 0.036 0.000 1.000 291 S CB -0.691 62.536 63.200 0.045 0.000 0.928 291 S HN 0.562 nan 8.310 nan 0.000 0.434 292 I N 2.099 122.712 120.570 0.073 0.000 2.264 292 I HA -0.192 3.948 4.170 -0.050 0.000 0.248 292 I C 2.622 178.769 176.117 0.051 0.000 1.111 292 I CA 1.300 62.679 61.300 0.132 0.000 1.382 292 I CB -0.635 37.462 38.000 0.161 0.000 1.060 292 I HN 0.347 nan 8.210 nan 0.000 0.418 293 E N 0.697 120.902 120.200 0.008 0.000 2.118 293 E HA -0.287 4.033 4.350 -0.050 0.000 0.195 293 E C 2.082 178.635 176.600 -0.079 0.000 0.992 293 E CA 1.384 57.756 56.400 -0.046 0.000 0.804 293 E CB -0.100 29.585 29.700 -0.024 0.000 0.741 293 E HN 0.531 nan 8.360 nan 0.000 0.458 294 E N 0.822 120.997 120.200 -0.041 0.000 2.072 294 E HA -0.183 4.137 4.350 -0.050 0.000 0.190 294 E C 1.845 178.407 176.600 -0.063 0.000 0.982 294 E CA 0.716 57.092 56.400 -0.040 0.000 0.803 294 E CB 0.163 29.858 29.700 -0.009 0.000 0.755 294 E HN 0.227 nan 8.360 nan 0.000 0.453 295 E N 0.145 120.318 120.200 -0.045 0.000 2.085 295 E HA -0.262 4.058 4.350 -0.050 0.000 0.194 295 E C 2.165 178.615 176.600 -0.250 0.000 0.994 295 E CA 1.154 57.538 56.400 -0.027 0.000 0.801 295 E CB -0.060 29.733 29.700 0.155 0.000 0.743 295 E HN 0.014 nan 8.360 nan 0.000 0.453 296 R N 0.629 120.731 120.500 -0.663 0.000 2.080 296 R HA -0.111 4.199 4.340 -0.050 0.000 0.236 296 R C 2.237 178.312 176.300 -0.375 0.000 1.137 296 R CA 2.061 57.575 56.100 -0.977 0.000 0.943 296 R CB -1.091 28.685 30.300 -0.873 0.000 0.846 296 R HN 0.188 nan 8.270 nan 0.000 0.431 297 G N -0.311 108.354 108.800 -0.225 0.000 2.432 297 G HA2 -0.242 3.688 3.960 -0.050 0.000 0.219 297 G HA3 -0.242 3.688 3.960 -0.050 0.000 0.219 297 G C 1.177 176.035 174.900 -0.069 0.000 1.135 297 G CA 0.611 45.643 45.100 -0.114 0.000 0.767 297 G HN 0.487 nan 8.290 nan 0.000 0.550 298 Q N -0.821 118.944 119.800 -0.059 0.000 2.435 298 Q HA 0.134 4.444 4.340 -0.050 0.000 0.207 298 Q C 2.231 178.237 176.000 0.009 0.000 0.956 298 Q CA 0.137 55.931 55.803 -0.015 0.000 0.917 298 Q CB 0.009 28.747 28.738 0.000 0.000 0.997 298 Q HN 0.429 nan 8.270 nan 0.000 0.497 299 L N 0.238 121.461 121.223 -0.001 0.000 2.084 299 L HA -0.061 4.249 4.340 -0.050 0.000 0.202 299 L C 1.826 178.724 176.870 0.045 0.000 1.074 299 L CA 1.404 56.280 54.840 0.060 0.000 0.757 299 L CB -0.436 41.680 42.059 0.095 0.000 0.918 299 L HN 0.048 nan 8.230 nan 0.000 0.444 300 I N 0.428 121.000 120.570 0.004 0.000 2.208 300 I HA -0.304 3.836 4.170 -0.050 0.000 0.245 300 I C 2.401 178.521 176.117 0.006 0.000 1.097 300 I CA 1.575 62.879 61.300 0.007 0.000 1.363 300 I CB -0.782 37.207 38.000 -0.019 0.000 1.051 300 I HN 0.436 nan 8.210 nan 0.000 0.413 301 D N -0.176 120.225 120.400 0.001 0.000 2.144 301 D HA -0.162 4.448 4.640 -0.050 0.000 0.200 301 D C 2.183 178.492 176.300 0.015 0.000 0.978 301 D CA 0.916 54.918 54.000 0.004 0.000 0.833 301 D CB 0.160 40.962 40.800 0.002 0.000 0.961 301 D HN 0.179 nan 8.370 nan 0.000 0.470 302 L N 0.721 121.960 121.223 0.027 0.000 2.027 302 L HA -0.070 4.240 4.340 -0.050 0.000 0.206 302 L C 2.469 179.359 176.870 0.034 0.000 1.074 302 L CA 1.341 56.203 54.840 0.036 0.000 0.745 302 L CB -0.643 41.448 42.059 0.053 0.000 0.898 302 L HN 0.002 nan 8.230 nan 0.000 0.433 303 M N -1.314 118.307 119.600 0.036 0.000 2.144 303 M HA -0.272 4.178 4.480 -0.050 0.000 0.260 303 M C 2.200 178.499 176.300 -0.003 0.000 1.067 303 M CA 1.896 57.205 55.300 0.014 0.000 1.095 303 M CB -0.313 32.303 32.600 0.026 0.000 1.365 303 M HN 0.300 nan 8.290 nan 0.000 0.406 304 I N -0.540 120.032 120.570 0.003 0.000 2.400 304 I HA -0.218 3.922 4.170 -0.050 0.000 0.248 304 I C 1.580 177.697 176.117 -0.001 0.000 1.109 304 I CA 0.859 62.156 61.300 -0.005 0.000 1.425 304 I CB -0.199 37.798 38.000 -0.005 0.000 1.094 304 I HN 0.182 nan 8.210 nan 0.000 0.425 305 D N 1.004 121.411 120.400 0.011 0.000 2.183 305 D HA -0.042 4.568 4.640 -0.050 0.000 0.203 305 D C 1.967 178.292 176.300 0.041 0.000 0.969 305 D CA 1.076 55.088 54.000 0.020 0.000 0.842 305 D CB 0.019 40.835 40.800 0.025 0.000 0.957 305 D HN 0.282 nan 8.370 nan 0.000 0.484 306 A N 0.986 123.837 122.820 0.051 0.000 2.251 306 A HA -0.061 4.229 4.320 -0.050 0.000 0.209 306 A C 1.956 179.588 177.584 0.080 0.000 1.187 306 A CA 0.516 52.616 52.037 0.105 0.000 0.823 306 A CB -0.245 18.805 19.000 0.082 0.000 0.846 306 A HN 0.121 nan 8.150 nan 0.000 0.486 307 Q N 1.189 120.993 119.800 0.006 0.000 2.173 307 Q HA -0.322 3.988 4.340 -0.050 0.000 0.208 307 Q C 1.615 177.565 176.000 -0.083 0.000 0.989 307 Q CA 2.457 58.239 55.803 -0.036 0.000 0.872 307 Q CB -1.185 27.525 28.738 -0.047 0.000 0.909 307 Q HN 0.797 nan 8.270 nan 0.000 0.420 308 Q N -0.816 118.876 119.800 -0.179 0.000 2.135 308 Q HA -0.191 4.119 4.340 -0.050 0.000 0.204 308 Q C 1.411 177.222 176.000 -0.316 0.000 0.981 308 Q CA 1.674 57.282 55.803 -0.325 0.000 0.856 308 Q CB -0.619 27.770 28.738 -0.582 0.000 0.902 308 Q HN 0.567 nan 8.270 nan 0.000 0.425 309 Y N 0.603 120.878 120.300 -0.042 0.000 2.516 309 Y HA 0.125 4.645 4.550 -0.050 0.000 0.291 309 Y C 1.303 177.173 175.900 -0.051 0.000 1.131 309 Y CA 0.408 58.482 58.100 -0.043 0.000 1.281 309 Y CB 0.346 38.781 38.460 -0.041 0.000 1.013 309 Y HN 0.030 nan 8.280 nan 0.000 0.554 310 L N 0.354 121.605 121.223 0.047 0.000 2.984 310 L HA 0.272 4.582 4.340 -0.050 0.000 0.246 310 L C -0.386 176.457 176.870 -0.046 0.000 1.268 310 L CA -0.095 54.739 54.840 -0.010 0.000 1.054 310 L CB 0.091 42.127 42.059 -0.038 0.000 1.393 310 L HN -0.069 nan 8.230 nan 0.000 0.532 311 Q N 0.153 119.927 119.800 -0.044 0.000 2.304 311 Q HA 0.543 4.853 4.340 -0.050 0.000 0.270 311 Q C 0.561 176.531 176.000 -0.050 0.000 1.035 311 Q CA 0.086 55.856 55.803 -0.056 0.000 0.781 311 Q CB 2.079 30.777 28.738 -0.067 0.000 1.261 311 Q HN 0.331 nan 8.270 nan 0.000 0.444 312 G N 2.370 111.139 108.800 -0.051 0.000 2.179 312 G HA2 -0.309 3.621 3.960 -0.050 0.000 0.257 312 G HA3 -0.309 3.621 3.960 -0.050 0.000 0.257 312 G C -0.207 174.668 174.900 -0.041 0.000 1.010 312 G CA 0.419 45.492 45.100 -0.046 0.000 0.736 312 G HN 0.336 nan 8.290 nan 0.000 0.513 313 K N 0.740 121.116 120.400 -0.041 0.000 2.240 313 K HA 0.498 4.788 4.320 -0.050 0.000 0.271 313 K C 0.424 176.995 176.600 -0.049 0.000 1.018 313 K CA -0.338 55.930 56.287 -0.033 0.000 0.874 313 K CB 0.851 33.337 32.500 -0.022 0.000 1.098 313 K HN 0.345 nan 8.250 nan 0.000 0.458 314 K N 1.863 122.230 120.400 -0.055 0.000 2.234 314 K HA 0.411 4.701 4.320 -0.050 0.000 0.282 314 K C -0.595 175.966 176.600 -0.066 0.000 1.039 314 K CA -0.806 55.429 56.287 -0.086 0.000 0.928 314 K CB 1.252 33.681 32.500 -0.119 0.000 1.039 314 K HN 0.128 nan 8.250 nan 0.000 0.470 315 V N 1.516 121.391 119.914 -0.064 0.000 2.604 315 V HA 0.528 4.618 4.120 -0.050 0.000 0.305 315 V C -0.424 175.687 176.094 0.028 0.000 1.043 315 V CA -1.133 61.161 62.300 -0.009 0.000 0.888 315 V CB 1.710 33.524 31.823 -0.014 0.000 0.995 315 V HN 0.904 nan 8.190 nan 0.000 0.429 316 A N 5.239 128.135 122.820 0.127 0.000 2.276 316 A HA 0.906 5.196 4.320 -0.050 0.000 0.316 316 A C -1.000 176.696 177.584 0.186 0.000 1.229 316 A CA -0.335 51.858 52.037 0.259 0.000 0.851 316 A CB 0.373 19.591 19.000 0.364 0.000 1.165 316 A HN 0.730 nan 8.150 nan 0.000 0.513 317 L N 3.042 124.375 121.223 0.184 0.000 2.381 317 L HA 0.649 4.959 4.340 -0.050 0.000 0.274 317 L C -0.781 176.162 176.870 0.123 0.000 0.988 317 L CA -0.059 54.863 54.840 0.136 0.000 0.824 317 L CB 1.567 43.688 42.059 0.103 0.000 1.263 317 L HN 0.568 nan 8.230 nan 0.000 0.410 318 L N 2.172 123.441 121.223 0.075 0.000 2.354 318 L HA 1.070 5.380 4.340 -0.050 0.000 0.264 318 L C 0.555 177.442 176.870 0.029 0.000 1.008 318 L CA -0.075 54.742 54.840 -0.039 0.000 0.819 318 L CB 2.100 43.989 42.059 -0.284 0.000 1.339 318 L HN 0.738 nan 8.230 nan 0.000 0.420 319 G N 0.004 108.787 108.800 -0.029 0.000 2.452 319 G HA2 0.208 4.138 3.960 -0.050 0.000 0.224 319 G HA3 0.208 4.138 3.960 -0.050 0.000 0.224 319 G C -1.952 172.914 174.900 -0.057 0.000 1.208 319 G CA -0.646 44.483 45.100 0.048 0.000 0.946 319 G HN 0.382 nan 8.290 nan 0.000 0.481 320 D N 0.542 120.928 120.400 -0.022 0.000 2.268 320 D HA 0.496 5.106 4.640 -0.050 0.000 0.249 320 D C -1.583 174.592 176.300 -0.209 0.000 1.008 320 D CA -1.341 52.566 54.000 -0.156 0.000 0.939 320 D CB 2.157 42.881 40.800 -0.127 0.000 1.170 320 D HN -0.044 nan 8.370 nan 0.000 0.468 321 P HA -0.053 nan 4.420 nan 0.000 0.217 321 P C 0.613 177.819 177.300 -0.157 0.000 1.154 321 P CA 0.901 63.718 63.100 -0.471 0.000 0.841 321 P CB 0.465 31.364 31.700 -1.335 0.000 0.788 322 D N -0.275 120.029 120.400 -0.159 0.000 2.144 322 D HA -0.171 4.439 4.640 -0.050 0.000 0.199 322 D C 1.942 178.283 176.300 0.068 0.000 0.984 322 D CA 1.238 55.241 54.000 0.005 0.000 0.834 322 D CB -0.372 40.439 40.800 0.019 0.000 0.955 322 D HN 0.472 nan 8.370 nan 0.000 0.465 323 E N 0.123 120.375 120.200 0.087 0.000 2.122 323 E HA -0.068 4.252 4.350 -0.050 0.000 0.190 323 E C 1.939 178.710 176.600 0.285 0.000 0.977 323 E CA 0.345 56.862 56.400 0.195 0.000 0.820 323 E CB -0.088 29.722 29.700 0.182 0.000 0.770 323 E HN 0.080 nan 8.360 nan 0.000 0.462 324 I N 1.508 122.224 120.570 0.243 0.000 2.353 324 I HA -0.122 4.018 4.170 -0.050 0.000 0.248 324 I C 2.451 178.694 176.117 0.211 0.000 1.119 324 I CA 0.792 62.237 61.300 0.242 0.000 1.417 324 I CB -0.644 37.510 38.000 0.255 0.000 1.078 324 I HN 0.209 nan 8.210 nan 0.000 0.421 325 I N 0.950 121.643 120.570 0.204 0.000 2.099 325 I HA -0.321 3.819 4.170 -0.050 0.000 0.239 325 I C 2.725 178.888 176.117 0.077 0.000 1.066 325 I CA 1.721 63.079 61.300 0.097 0.000 1.324 325 I CB -0.390 37.663 38.000 0.087 0.000 1.037 325 I HN 0.129 nan 8.210 nan 0.000 0.401 326 A N 0.467 123.342 122.820 0.092 0.000 1.902 326 A HA -0.181 4.109 4.320 -0.050 0.000 0.217 326 A C 2.347 179.987 177.584 0.093 0.000 1.181 326 A CA 1.214 53.299 52.037 0.080 0.000 0.623 326 A CB -0.842 18.197 19.000 0.066 0.000 0.818 326 A HN 0.471 nan 8.150 nan 0.000 0.443 327 L N 0.143 121.424 121.223 0.096 0.000 2.083 327 L HA -0.132 4.178 4.340 -0.050 0.000 0.209 327 L C 2.215 179.126 176.870 0.068 0.000 1.083 327 L CA 2.334 57.206 54.840 0.053 0.000 0.752 327 L CB -0.809 41.159 42.059 -0.151 0.000 0.899 327 L HN 0.375 nan 8.230 nan 0.000 0.433 328 S N -0.150 115.581 115.700 0.052 0.000 2.419 328 S HA -0.153 4.287 4.470 -0.050 0.000 0.233 328 S C 1.862 176.485 174.600 0.038 0.000 1.016 328 S CA 0.892 59.111 58.200 0.032 0.000 0.974 328 S CB -0.105 63.105 63.200 0.016 0.000 0.786 328 S HN 0.326 nan 8.310 nan 0.000 0.492 329 K N 0.846 121.289 120.400 0.071 0.000 2.062 329 K HA 0.078 4.368 4.320 -0.050 0.000 0.205 329 K C 1.714 178.401 176.600 0.145 0.000 1.051 329 K CA 0.874 57.211 56.287 0.084 0.000 0.941 329 K CB -0.593 31.962 32.500 0.091 0.000 0.719 329 K HN 0.373 nan 8.250 nan 0.000 0.440 330 F N 1.979 121.922 119.950 -0.012 0.000 2.102 330 F HA -0.173 4.324 4.527 -0.050 0.000 0.298 330 F C 1.999 177.785 175.800 -0.023 0.000 1.105 330 F CA 0.970 58.963 58.000 -0.011 0.000 1.239 330 F CB -0.358 38.631 39.000 -0.019 0.000 0.991 330 F HN -0.107 nan 8.300 nan 0.000 0.474 331 I N 0.405 120.933 120.570 -0.071 0.000 2.194 331 I HA -0.335 3.806 4.170 -0.050 0.000 0.246 331 I C 2.598 178.631 176.117 -0.141 0.000 1.093 331 I CA 1.500 62.698 61.300 -0.169 0.000 1.355 331 I CB -1.187 36.763 38.000 -0.083 0.000 1.046 331 I HN 0.213 nan 8.210 nan 0.000 0.413 332 I N 0.692 121.219 120.570 -0.073 0.000 2.113 332 I HA -0.309 3.831 4.170 -0.050 0.000 0.238 332 I C 2.402 178.477 176.117 -0.070 0.000 1.070 332 I CA 1.474 62.739 61.300 -0.058 0.000 1.332 332 I CB -0.478 37.507 38.000 -0.025 0.000 1.044 332 I HN 0.254 nan 8.210 nan 0.000 0.402 333 E N 0.729 120.899 120.200 -0.050 0.000 2.171 333 E HA -0.237 4.083 4.350 -0.050 0.000 0.197 333 E C 2.243 178.773 176.600 -0.116 0.000 0.997 333 E CA 1.126 57.502 56.400 -0.040 0.000 0.810 333 E CB -0.137 29.596 29.700 0.055 0.000 0.738 333 E HN 0.502 nan 8.360 nan 0.000 0.467 334 L N -1.158 119.922 121.223 -0.239 0.000 2.217 334 L HA -0.047 4.263 4.340 -0.050 0.000 0.211 334 L C 1.810 178.590 176.870 -0.149 0.000 1.107 334 L CA 1.136 55.818 54.840 -0.263 0.000 0.783 334 L CB -0.094 41.715 42.059 -0.417 0.000 0.919 334 L HN 0.463 nan 8.230 nan 0.000 0.442 335 G N -1.491 107.236 108.800 -0.122 0.000 2.367 335 G HA2 -0.128 3.802 3.960 -0.050 0.000 0.181 335 G HA3 -0.128 3.802 3.960 -0.050 0.000 0.181 335 G C 0.349 175.200 174.900 -0.081 0.000 1.000 335 G CA -0.075 44.974 45.100 -0.085 0.000 0.693 335 G HN 0.443 nan 8.290 nan 0.000 0.480 336 A N -0.262 122.500 122.820 -0.096 0.000 2.249 336 A HA 0.811 5.101 4.320 -0.050 0.000 0.281 336 A C -0.220 177.318 177.584 -0.076 0.000 1.127 336 A CA 0.079 52.066 52.037 -0.083 0.000 0.833 336 A CB 0.430 19.375 19.000 -0.093 0.000 1.140 336 A HN 0.736 nan 8.150 nan 0.000 0.502 337 I N 0.335 120.862 120.570 -0.073 0.000 2.410 337 I HA 0.337 4.477 4.170 -0.050 0.000 0.286 337 I C -2.404 173.666 176.117 -0.078 0.000 1.009 337 I CA -1.708 59.547 61.300 -0.075 0.000 1.111 337 I CB 2.156 40.106 38.000 -0.083 0.000 1.262 337 I HN 0.265 nan 8.210 nan 0.000 0.443 338 P HA 0.122 nan 4.420 nan 0.000 0.268 338 P C 0.306 177.564 177.300 -0.069 0.000 1.485 338 P CA -0.179 62.895 63.100 -0.043 0.000 1.102 338 P CB 0.532 32.220 31.700 -0.020 0.000 1.501 339 K N 2.620 122.934 120.400 -0.143 0.000 2.186 339 K HA 0.015 4.305 4.320 -0.050 0.000 0.202 339 K C -0.264 176.192 176.600 -0.240 0.000 1.052 339 K CA 1.178 57.279 56.287 -0.311 0.000 0.965 339 K CB 0.212 32.373 32.500 -0.566 0.000 0.746 339 K HN 0.208 nan 8.250 nan 0.000 0.457 340 Y N 0.109 120.483 120.300 0.123 0.000 2.322 340 Y HA 0.328 4.848 4.550 -0.050 0.000 0.324 340 Y C -1.317 174.743 175.900 0.267 0.000 1.027 340 Y CA -1.814 56.446 58.100 0.266 0.000 1.179 340 Y CB 1.854 40.587 38.460 0.456 0.000 1.136 340 Y HN -0.296 nan 8.280 nan 0.000 0.449 341 V N 3.430 123.605 119.914 0.435 0.000 2.326 341 V HA 0.761 4.851 4.120 -0.050 0.000 0.281 341 V C -0.433 175.936 176.094 0.459 0.000 1.015 341 V CA -0.896 61.623 62.300 0.365 0.000 0.823 341 V CB 1.051 33.011 31.823 0.228 0.000 1.009 341 V HN 0.430 nan 8.190 nan 0.000 0.436 342 V N 3.045 123.138 119.914 0.300 0.000 2.735 342 V HA 0.830 4.920 4.120 -0.050 0.000 0.310 342 V C 0.104 176.093 176.094 -0.174 0.000 1.061 342 V CA -0.469 61.895 62.300 0.106 0.000 0.913 342 V CB 2.239 34.020 31.823 -0.070 0.000 1.005 342 V HN 0.946 nan 8.190 nan 0.000 0.428 343 T N 0.057 114.356 114.554 -0.424 0.000 2.886 343 T HA 0.563 4.883 4.350 -0.050 0.000 0.292 343 T C 0.966 175.475 174.700 -0.318 0.000 1.012 343 T CA 0.058 61.835 62.100 -0.538 0.000 0.982 343 T CB 1.869 70.212 68.868 -0.875 0.000 1.018 343 T HN 0.857 nan 8.240 nan 0.000 0.451 344 G N 1.091 109.757 108.800 -0.223 0.000 2.430 344 G HA2 0.070 4.000 3.960 -0.050 0.000 0.216 344 G HA3 0.070 4.000 3.960 -0.050 0.000 0.216 344 G C 0.822 175.660 174.900 -0.104 0.000 1.146 344 G CA 0.738 45.762 45.100 -0.126 0.000 0.793 344 G HN 0.947 nan 8.290 nan 0.000 0.537 345 T N 1.528 115.993 114.554 -0.148 0.000 2.919 345 T HA 0.463 4.783 4.350 -0.050 0.000 0.302 345 T C -2.066 172.599 174.700 -0.059 0.000 1.031 345 T CA -1.393 60.642 62.100 -0.109 0.000 1.127 345 T CB 1.850 70.610 68.868 -0.180 0.000 0.952 345 T HN -0.051 nan 8.240 nan 0.000 0.540 346 P HA 0.569 nan 4.420 nan 0.000 0.318 346 P C 0.021 177.448 177.300 0.211 0.000 1.309 346 P CA 0.160 63.310 63.100 0.084 0.000 0.736 346 P CB 0.016 31.753 31.700 0.061 0.000 1.440 347 G N -0.882 108.024 108.800 0.177 0.000 3.338 347 G HA2 -0.151 3.779 3.960 -0.050 0.000 0.686 347 G HA3 -0.151 3.779 3.960 -0.050 0.000 0.686 347 G C 0.445 175.506 174.900 0.268 0.000 1.053 347 G CA -0.567 44.655 45.100 0.203 0.000 0.852 347 G HN 0.264 nan 8.290 nan 0.000 0.545 348 M N 1.560 121.260 119.600 0.167 0.000 2.108 348 M HA -0.096 4.354 4.480 -0.050 0.000 0.261 348 M C 2.574 178.987 176.300 0.190 0.000 1.066 348 M CA 2.302 57.695 55.300 0.155 0.000 1.107 348 M CB -0.750 31.904 32.600 0.089 0.000 1.356 348 M HN 0.786 nan 8.290 nan 0.000 0.406 349 K N -0.527 119.993 120.400 0.200 0.000 2.074 349 K HA -0.234 4.056 4.320 -0.050 0.000 0.209 349 K C 1.981 178.754 176.600 0.289 0.000 1.048 349 K CA 1.604 58.018 56.287 0.210 0.000 0.926 349 K CB -0.378 32.238 32.500 0.194 0.000 0.713 349 K HN 0.194 nan 8.250 nan 0.000 0.444 350 F N 2.320 122.447 119.950 0.294 0.000 2.043 350 F HA -0.350 4.147 4.527 -0.049 0.000 0.297 350 F C 2.526 178.379 175.800 0.088 0.000 1.121 350 F CA 2.512 60.587 58.000 0.125 0.000 1.199 350 F CB -0.788 38.217 39.000 0.008 0.000 0.968 350 F HN 0.199 nan 8.300 nan 0.000 0.478 351 Q N 1.738 121.601 119.800 0.105 0.000 2.046 351 Q HA -0.237 4.073 4.340 -0.050 0.000 0.200 351 Q C 1.845 177.782 176.000 -0.104 0.000 0.975 351 Q CA 2.410 58.171 55.803 -0.071 0.000 0.836 351 Q CB -0.997 27.860 28.738 0.198 0.000 0.896 351 Q HN 0.637 nan 8.270 nan 0.000 0.428 352 K N -0.462 119.930 120.400 -0.012 0.000 2.525 352 K HA 0.003 4.293 4.320 -0.050 0.000 0.192 352 K C 1.226 177.803 176.600 -0.037 0.000 1.029 352 K CA 0.731 57.006 56.287 -0.019 0.000 1.029 352 K CB 0.219 32.729 32.500 0.017 0.000 0.814 352 K HN 0.196 nan 8.250 nan 0.000 0.503 353 E N 0.855 121.014 120.200 -0.068 0.000 2.166 353 E HA 0.007 4.327 4.350 -0.050 0.000 0.192 353 E C 1.872 178.403 176.600 -0.115 0.000 0.967 353 E CA 0.350 56.713 56.400 -0.061 0.000 0.840 353 E CB 0.168 29.849 29.700 -0.031 0.000 0.795 353 E HN 0.304 nan 8.360 nan 0.000 0.470 354 I N 1.808 122.239 120.570 -0.232 0.000 2.202 354 I HA -0.215 3.925 4.170 -0.050 0.000 0.242 354 I C 1.890 177.923 176.117 -0.140 0.000 1.091 354 I CA 1.241 62.395 61.300 -0.244 0.000 1.368 354 I CB -0.982 36.718 38.000 -0.500 0.000 1.058 354 I HN -0.001 nan 8.210 nan 0.000 0.410 355 D N 1.139 121.468 120.400 -0.120 0.000 2.158 355 D HA -0.109 4.501 4.640 -0.050 0.000 0.197 355 D C 1.284 177.554 176.300 -0.051 0.000 0.995 355 D CA 1.302 55.260 54.000 -0.070 0.000 0.846 355 D CB 0.078 40.849 40.800 -0.049 0.000 0.941 355 D HN 0.292 nan 8.370 nan 0.000 0.456 356 A N -0.219 122.573 122.820 -0.046 0.000 3.264 356 A HA 0.388 4.678 4.320 -0.050 0.000 0.299 356 A C 1.075 178.641 177.584 -0.030 0.000 1.272 356 A CA -0.293 51.726 52.037 -0.031 0.000 1.030 356 A CB -0.517 18.471 19.000 -0.019 0.000 1.102 356 A HN 0.300 nan 8.150 nan 0.000 0.615 357 M N -2.895 116.682 119.600 -0.039 0.000 2.195 357 M HA 0.345 4.795 4.480 -0.050 0.000 0.243 357 M C 0.824 177.105 176.300 -0.033 0.000 1.313 357 M CA 0.455 55.736 55.300 -0.030 0.000 1.077 357 M CB -0.198 32.383 32.600 -0.031 0.000 1.664 357 M HN 0.164 nan 8.290 nan 0.000 0.584 358 L N 1.865 123.063 121.223 -0.043 0.000 1.973 358 L HA 0.031 4.341 4.340 -0.050 0.000 0.208 358 L C 3.126 179.975 176.870 -0.036 0.000 1.073 358 L CA 1.678 56.492 54.840 -0.042 0.000 0.746 358 L CB -1.087 40.943 42.059 -0.049 0.000 0.891 358 L HN 0.517 nan 8.230 nan 0.000 0.433 359 A N 0.256 123.056 122.820 -0.034 0.000 1.903 359 A HA -0.327 3.963 4.320 -0.050 0.000 0.219 359 A C 2.155 179.725 177.584 -0.023 0.000 1.191 359 A CA 2.296 54.317 52.037 -0.027 0.000 0.638 359 A CB -0.711 18.274 19.000 -0.024 0.000 0.823 359 A HN 0.494 nan 8.150 nan 0.000 0.451 360 E N 0.158 120.345 120.200 -0.021 0.000 2.049 360 E HA -0.147 4.173 4.350 -0.050 0.000 0.198 360 E C 1.750 178.340 176.600 -0.017 0.000 1.007 360 E CA 1.983 58.374 56.400 -0.016 0.000 0.809 360 E CB -0.444 29.248 29.700 -0.014 0.000 0.749 360 E HN 0.515 nan 8.360 nan 0.000 0.450 361 A N -0.693 122.114 122.820 -0.021 0.000 2.238 361 A HA 0.353 4.643 4.320 -0.050 0.000 0.208 361 A C 1.561 179.130 177.584 -0.026 0.000 1.177 361 A CA 0.753 52.776 52.037 -0.023 0.000 0.804 361 A CB -0.726 18.259 19.000 -0.026 0.000 0.823 361 A HN 0.577 nan 8.150 nan 0.000 0.482 362 G N -0.232 108.552 108.800 -0.026 0.000 2.273 362 G HA2 -0.236 3.694 3.960 -0.050 0.000 0.280 362 G HA3 -0.236 3.694 3.960 -0.050 0.000 0.280 362 G C -0.002 174.877 174.900 -0.034 0.000 1.047 362 G CA 0.479 45.562 45.100 -0.028 0.000 0.869 362 G HN 0.505 nan 8.290 nan 0.000 0.502 363 I N -0.267 120.280 120.570 -0.038 0.000 2.396 363 I HA 0.549 4.689 4.170 -0.050 0.000 0.292 363 I C 0.521 176.609 176.117 -0.048 0.000 0.999 363 I CA -0.267 61.006 61.300 -0.046 0.000 1.310 363 I CB 1.458 39.427 38.000 -0.051 0.000 1.404 363 I HN 0.180 nan 8.210 nan 0.000 0.496 364 E N 2.284 122.452 120.200 -0.053 0.000 2.390 364 E HA 0.471 4.791 4.350 -0.050 0.000 0.277 364 E C 0.239 176.801 176.600 -0.063 0.000 0.939 364 E CA -0.150 56.218 56.400 -0.052 0.000 0.769 364 E CB 2.140 31.814 29.700 -0.043 0.000 1.251 364 E HN 0.797 nan 8.360 nan 0.000 0.450 365 G N 1.125 109.887 108.800 -0.063 0.000 2.267 365 G HA2 -0.303 3.627 3.960 -0.050 0.000 0.257 365 G HA3 -0.303 3.627 3.960 -0.050 0.000 0.257 365 G C 0.306 175.150 174.900 -0.093 0.000 0.998 365 G CA 0.354 45.410 45.100 -0.073 0.000 0.620 365 G HN 0.442 nan 8.290 nan 0.000 0.529 366 S N 1.183 116.827 115.700 -0.093 0.000 2.558 366 S HA 0.430 4.870 4.470 -0.050 0.000 0.288 366 S C 0.390 174.942 174.600 -0.081 0.000 1.318 366 S CA 0.222 58.365 58.200 -0.096 0.000 1.056 366 S CB 1.479 64.632 63.200 -0.077 0.000 0.853 366 S HN 0.420 nan 8.310 nan 0.000 0.505 367 K N 2.650 123.009 120.400 -0.068 0.000 2.235 367 K HA 0.426 4.716 4.320 -0.050 0.000 0.266 367 K C -1.426 175.174 176.600 0.001 0.000 0.980 367 K CA -0.614 55.564 56.287 -0.182 0.000 0.849 367 K CB 1.282 33.379 32.500 -0.672 0.000 1.098 367 K HN 0.401 nan 8.250 nan 0.000 0.445 368 V N 4.507 124.448 119.914 0.044 0.000 2.328 368 V HA 0.332 4.422 4.120 -0.050 0.000 0.278 368 V C -0.265 175.979 176.094 0.250 0.000 1.021 368 V CA -0.851 61.546 62.300 0.162 0.000 0.838 368 V CB 1.211 33.067 31.823 0.055 0.000 0.999 368 V HN 0.568 nan 8.190 nan 0.000 0.447 369 K N 4.305 124.947 120.400 0.403 0.000 2.502 369 K HA 0.598 4.888 4.320 -0.050 0.000 0.254 369 K C -1.221 175.559 176.600 0.300 0.000 0.947 369 K CA -0.418 56.085 56.287 0.360 0.000 0.834 369 K CB 1.826 34.624 32.500 0.498 0.000 1.112 369 K HN 0.449 nan 8.250 nan 0.000 0.427 370 V N 4.527 124.596 119.914 0.260 0.000 2.509 370 V HA 0.379 4.469 4.120 -0.050 0.000 0.284 370 V C -0.425 175.708 176.094 0.066 0.000 1.047 370 V CA 0.164 62.545 62.300 0.134 0.000 0.952 370 V CB 0.754 32.734 31.823 0.261 0.000 0.988 370 V HN 1.032 nan 8.190 nan 0.000 0.469 371 E N 3.284 123.473 120.200 -0.019 0.000 2.257 371 E HA -0.155 4.165 4.350 -0.050 0.000 0.217 371 E C 0.055 176.650 176.600 -0.009 0.000 1.248 371 E CA 0.729 57.120 56.400 -0.014 0.000 0.691 371 E CB -1.240 28.473 29.700 0.021 0.000 1.185 371 E HN 1.092 nan 8.360 nan 0.000 0.377 372 G N 0.981 109.750 108.800 -0.052 0.000 2.642 372 G HA2 0.585 4.515 3.960 -0.050 0.000 0.293 372 G HA3 0.585 4.515 3.960 -0.050 0.000 0.293 372 G C -0.674 174.137 174.900 -0.148 0.000 1.341 372 G CA -0.260 44.796 45.100 -0.074 0.000 0.916 372 G HN 0.150 nan 8.290 nan 0.000 0.474 373 D N -1.482 118.827 120.400 -0.152 0.000 2.616 373 D HA 0.488 5.098 4.640 -0.050 0.000 0.260 373 D C 0.491 176.655 176.300 -0.227 0.000 1.158 373 D CA -0.881 53.033 54.000 -0.143 0.000 1.085 373 D CB 0.766 41.564 40.800 -0.004 0.000 1.222 373 D HN 0.182 nan 8.370 nan 0.000 0.626 374 F N -1.388 118.504 119.950 -0.095 0.000 2.259 374 F HA 0.064 4.561 4.527 -0.050 0.000 0.298 374 F C 1.974 177.720 175.800 -0.090 0.000 1.088 374 F CA 0.380 58.315 58.000 -0.108 0.000 1.358 374 F CB -0.351 38.605 39.000 -0.074 0.000 1.040 374 F HN 0.280 nan 8.300 nan 0.000 0.505 375 F N 1.156 121.098 119.950 -0.013 0.000 2.216 375 F HA -0.208 4.289 4.527 -0.050 0.000 0.300 375 F C 1.928 177.615 175.800 -0.187 0.000 1.085 375 F CA 1.445 59.410 58.000 -0.059 0.000 1.326 375 F CB -0.351 38.611 39.000 -0.062 0.000 1.027 375 F HN -0.124 nan 8.300 nan 0.000 0.497 376 D N -0.328 119.950 120.400 -0.203 0.000 2.075 376 D HA -0.170 4.440 4.640 -0.050 0.000 0.196 376 D C 2.513 178.122 176.300 -1.152 0.000 0.985 376 D CA 1.503 55.144 54.000 -0.599 0.000 0.834 376 D CB -0.851 39.559 40.800 -0.650 0.000 0.987 376 D HN 0.162 nan 8.370 nan 0.000 0.452 377 V N 0.616 119.899 119.914 -1.053 0.000 2.469 377 V HA -0.258 3.832 4.120 -0.050 0.000 0.251 377 V C 2.226 178.075 176.094 -0.408 0.000 1.064 377 V CA 1.897 63.657 62.300 -0.901 0.000 1.066 377 V CB -0.456 31.072 31.823 -0.492 0.000 0.667 377 V HN 0.384 nan 8.190 nan 0.000 0.461 378 H N -1.149 117.691 119.070 -0.383 0.000 2.357 378 H HA -0.169 4.357 4.556 -0.050 0.000 0.301 378 H C 2.424 177.582 175.328 -0.284 0.000 1.082 378 H CA 1.649 57.537 56.048 -0.266 0.000 1.342 378 H CB 0.297 29.909 29.762 -0.250 0.000 1.389 378 H HN 0.472 nan 8.280 nan 0.000 0.511 379 Q N -0.267 119.292 119.800 -0.402 0.000 2.124 379 Q HA -0.185 4.125 4.340 -0.050 0.000 0.202 379 Q C 2.046 178.000 176.000 -0.078 0.000 0.977 379 Q CA 1.402 57.001 55.803 -0.339 0.000 0.850 379 Q CB 0.001 28.534 28.738 -0.342 0.000 0.901 379 Q HN 0.555 nan 8.270 nan 0.000 0.429 380 W N 0.663 121.794 121.300 -0.282 0.000 2.332 380 W HA -0.174 4.456 4.660 -0.049 0.000 0.321 380 W C 1.950 178.348 176.519 -0.203 0.000 1.219 380 W CA 0.576 57.704 57.345 -0.361 0.000 1.277 380 W CB -1.126 27.808 29.460 -0.877 0.000 1.161 380 W HN 0.161 nan 8.180 nan 0.000 0.476 381 I N 0.349 120.961 120.570 0.070 0.000 2.315 381 I HA -0.344 3.796 4.170 -0.050 0.000 0.251 381 I C 2.146 178.333 176.117 0.117 0.000 1.125 381 I CA 1.543 62.957 61.300 0.191 0.000 1.392 381 I CB -0.524 37.592 38.000 0.193 0.000 1.065 381 I HN 0.020 nan 8.210 nan 0.000 0.424 382 K N 0.241 120.653 120.400 0.020 0.000 2.366 382 K HA -0.007 4.283 4.320 -0.050 0.000 0.198 382 K C 1.368 177.972 176.600 0.007 0.000 1.044 382 K CA 0.696 56.968 56.287 -0.026 0.000 0.973 382 K CB 0.005 32.416 32.500 -0.148 0.000 0.767 382 K HN 0.455 nan 8.250 nan 0.000 0.475 383 N N 0.094 118.819 118.700 0.042 0.000 2.282 383 N HA -0.007 4.703 4.740 -0.050 0.000 0.185 383 N C -0.320 175.236 175.510 0.077 0.000 1.099 383 N CA 0.423 53.501 53.050 0.046 0.000 0.878 383 N CB 0.932 39.445 38.487 0.043 0.000 0.993 383 N HN 0.015 nan 8.380 nan 0.000 0.481 384 E N 0.761 121.042 120.200 0.135 0.000 2.829 384 E HA 0.141 4.461 4.350 -0.050 0.000 0.350 384 E C -0.816 175.911 176.600 0.212 0.000 1.119 384 E CA -0.178 56.321 56.400 0.165 0.000 0.764 384 E CB 1.127 30.959 29.700 0.219 0.000 1.576 384 E HN 0.145 nan 8.360 nan 0.000 0.379 385 G N 1.302 110.184 108.800 0.137 0.000 2.272 385 G HA2 0.189 4.119 3.960 -0.050 0.000 0.247 385 G HA3 0.189 4.119 3.960 -0.050 0.000 0.247 385 G C 0.221 175.188 174.900 0.113 0.000 1.272 385 G CA -0.026 45.156 45.100 0.136 0.000 0.921 385 G HN 0.204 nan 8.290 nan 0.000 0.495 386 V N 2.095 122.097 119.914 0.146 0.000 2.973 386 V HA 0.275 4.365 4.120 -0.050 0.000 0.314 386 V C 0.590 176.715 176.094 0.051 0.000 1.066 386 V CA -0.532 61.806 62.300 0.063 0.000 1.021 386 V CB 1.899 33.788 31.823 0.109 0.000 1.076 386 V HN 0.793 nan 8.190 nan 0.000 0.462 387 D N 1.334 121.744 120.400 0.017 0.000 2.327 387 D HA 0.184 4.794 4.640 -0.050 0.000 0.205 387 D C -0.113 176.207 176.300 0.034 0.000 0.989 387 D CA 0.680 54.693 54.000 0.021 0.000 0.873 387 D CB 0.852 41.653 40.800 0.002 0.000 0.955 387 D HN 0.224 nan 8.370 nan 0.000 0.515 388 L N 0.187 121.437 121.223 0.045 0.000 2.465 388 L HA 0.491 4.801 4.340 -0.050 0.000 0.257 388 L C -2.155 174.777 176.870 0.104 0.000 0.988 388 L CA -1.003 53.875 54.840 0.064 0.000 0.827 388 L CB 2.295 44.374 42.059 0.033 0.000 1.397 388 L HN -0.236 nan 8.230 nan 0.000 0.410 389 L N 4.007 125.326 121.223 0.159 0.000 2.381 389 L HA 0.714 5.024 4.340 -0.050 0.000 0.274 389 L C -1.557 175.499 176.870 0.310 0.000 0.988 389 L CA -0.074 54.899 54.840 0.221 0.000 0.824 389 L CB 1.550 43.725 42.059 0.193 0.000 1.263 389 L HN 0.547 nan 8.230 nan 0.000 0.410 390 I N 4.414 125.124 120.570 0.233 0.000 2.418 390 I HA 0.707 4.847 4.170 -0.050 0.000 0.287 390 I C -0.409 175.873 176.117 0.275 0.000 1.008 390 I CA -0.249 61.157 61.300 0.176 0.000 1.104 390 I CB 1.893 39.886 38.000 -0.011 0.000 1.264 390 I HN 0.736 nan 8.210 nan 0.000 0.438 391 S N 4.514 120.450 115.700 0.394 0.000 2.595 391 S HA 0.389 4.829 4.470 -0.050 0.000 0.270 391 S C -1.227 173.609 174.600 0.394 0.000 1.145 391 S CA -0.924 57.551 58.200 0.459 0.000 0.825 391 S CB 1.418 64.975 63.200 0.595 0.000 1.107 391 S HN 0.753 nan 8.310 nan 0.000 0.461 392 N N 0.997 119.899 118.700 0.335 0.000 2.294 392 N HA 0.240 4.950 4.740 -0.050 0.000 0.248 392 N C 1.134 176.738 175.510 0.156 0.000 1.300 392 N CA 0.703 53.839 53.050 0.143 0.000 0.925 392 N CB -0.775 37.777 38.487 0.109 0.000 1.188 392 N HN 0.502 nan 8.380 nan 0.000 0.512 393 T N -0.771 113.716 114.554 -0.113 0.000 2.714 393 T HA -0.212 4.109 4.350 -0.050 0.000 0.268 393 T C 0.771 175.384 174.700 -0.145 0.000 1.036 393 T CA 1.676 63.684 62.100 -0.153 0.000 1.148 393 T CB -0.698 67.914 68.868 -0.427 0.000 0.856 393 T HN 0.493 nan 8.240 nan 0.000 0.462 394 Y N 0.778 121.006 120.300 -0.119 0.000 2.578 394 Y HA 0.241 4.760 4.550 -0.050 0.000 0.297 394 Y C 2.350 178.023 175.900 -0.378 0.000 1.176 394 Y CA -0.268 57.660 58.100 -0.287 0.000 1.315 394 Y CB -0.799 37.297 38.460 -0.606 0.000 1.031 394 Y HN 0.226 nan 8.280 nan 0.000 0.524 395 G N 1.100 109.843 108.800 -0.094 0.000 2.432 395 G HA2 -0.307 3.623 3.960 -0.050 0.000 0.219 395 G HA3 -0.307 3.623 3.960 -0.050 0.000 0.219 395 G C 1.702 176.174 174.900 -0.713 0.000 1.135 395 G CA 1.014 45.952 45.100 -0.269 0.000 0.767 395 G HN 0.548 nan 8.290 nan 0.000 0.550 396 K N -0.466 119.441 120.400 -0.823 0.000 2.173 396 K HA -0.106 4.184 4.320 -0.050 0.000 0.207 396 K C 1.971 178.300 176.600 -0.451 0.000 1.046 396 K CA 1.551 57.437 56.287 -0.668 0.000 0.929 396 K CB -0.589 31.664 32.500 -0.411 0.000 0.720 396 K HN 0.269 nan 8.250 nan 0.000 0.453 397 F N 1.380 121.148 119.950 -0.302 0.000 2.171 397 F HA -0.021 4.476 4.527 -0.051 0.000 0.300 397 F C 2.110 177.727 175.800 -0.305 0.000 1.090 397 F CA 1.019 58.871 58.000 -0.247 0.000 1.293 397 F CB -0.209 38.656 39.000 -0.224 0.000 1.013 397 F HN -0.073 nan 8.300 nan 0.000 0.486 398 I N -0.507 119.929 120.570 -0.224 0.000 2.193 398 I HA -0.213 3.927 4.170 -0.050 0.000 0.240 398 I C 2.594 178.592 176.117 -0.199 0.000 1.084 398 I CA 1.076 62.165 61.300 -0.352 0.000 1.365 398 I CB -0.937 36.868 38.000 -0.326 0.000 1.064 398 I HN 0.024 nan 8.210 nan 0.000 0.410 399 A N 0.347 123.024 122.820 -0.238 0.000 2.148 399 A HA -0.244 4.046 4.320 -0.050 0.000 0.222 399 A C 2.410 179.925 177.584 -0.115 0.000 1.161 399 A CA 1.674 53.600 52.037 -0.185 0.000 0.662 399 A CB -0.611 18.194 19.000 -0.325 0.000 0.799 399 A HN 0.352 nan 8.150 nan 0.000 0.466 400 R N -1.403 119.025 120.500 -0.119 0.000 2.254 400 R HA 0.038 4.348 4.340 -0.050 0.000 0.193 400 R C 1.756 178.039 176.300 -0.028 0.000 0.929 400 R CA 0.942 57.000 56.100 -0.071 0.000 1.038 400 R CB 0.088 30.332 30.300 -0.093 0.000 1.009 400 R HN 0.485 nan 8.270 nan 0.000 0.512 401 E N 1.079 121.267 120.200 -0.021 0.000 2.033 401 E HA -0.047 4.273 4.350 -0.050 0.000 0.189 401 E C -0.367 176.259 176.600 0.043 0.000 0.979 401 E CA 1.103 57.521 56.400 0.029 0.000 0.802 401 E CB 0.227 29.957 29.700 0.051 0.000 0.763 401 E HN 0.092 nan 8.360 nan 0.000 0.449 402 E N 1.537 121.762 120.200 0.041 0.000 2.055 402 E HA 0.068 4.388 4.350 -0.050 0.000 0.274 402 E C -0.525 176.090 176.600 0.025 0.000 0.949 402 E CA -0.332 56.099 56.400 0.051 0.000 0.775 402 E CB 0.337 30.084 29.700 0.079 0.000 1.097 402 E HN 0.274 nan 8.360 nan 0.000 0.404 403 N N 5.417 124.130 118.700 0.022 0.000 2.410 403 N HA 0.005 4.715 4.740 -0.050 0.000 0.281 403 N C -0.658 174.866 175.510 0.023 0.000 1.241 403 N CA 0.012 53.070 53.050 0.014 0.000 0.998 403 N CB 0.162 38.659 38.487 0.016 0.000 1.376 403 N HN 0.398 nan 8.380 nan 0.000 0.490 404 I N 3.679 124.261 120.570 0.020 0.000 2.377 404 I HA 0.316 4.456 4.170 -0.050 0.000 0.293 404 I C -2.122 174.032 176.117 0.062 0.000 0.987 404 I CA -2.517 58.807 61.300 0.041 0.000 1.185 404 I CB 1.804 39.829 38.000 0.042 0.000 1.341 404 I HN 0.281 nan 8.210 nan 0.000 0.455 405 P HA 0.026 nan 4.420 nan 0.000 0.267 405 P C -0.966 176.435 177.300 0.169 0.000 1.209 405 P CA 0.222 63.376 63.100 0.088 0.000 0.763 405 P CB 0.154 31.881 31.700 0.046 0.000 0.816 406 F N 5.179 125.120 119.950 -0.015 0.000 2.458 406 F HA 0.464 4.961 4.527 -0.050 0.000 0.336 406 F C -1.010 174.779 175.800 -0.018 0.000 1.114 406 F CA -1.424 56.568 58.000 -0.013 0.000 0.987 406 F CB 1.306 40.290 39.000 -0.028 0.000 1.130 406 F HN -0.039 nan 8.300 nan 0.000 0.458 407 V N 7.310 127.093 119.914 -0.217 0.000 2.350 407 V HA 0.422 4.512 4.120 -0.050 0.000 0.285 407 V C -0.054 175.656 176.094 -0.640 0.000 1.014 407 V CA -0.811 61.281 62.300 -0.347 0.000 0.831 407 V CB 1.219 32.972 31.823 -0.117 0.000 1.000 407 V HN 0.623 nan 8.190 nan 0.000 0.433 408 R N 4.146 124.149 120.500 -0.828 0.000 2.449 408 R HA 0.410 4.720 4.340 -0.050 0.000 0.296 408 R C -0.896 175.287 176.300 -0.196 0.000 1.047 408 R CA 0.192 55.897 56.100 -0.658 0.000 1.018 408 R CB 0.482 30.401 30.300 -0.635 0.000 0.962 408 R HN 0.587 nan 8.270 nan 0.000 0.428 409 F N 1.701 121.518 119.950 -0.223 0.000 2.588 409 F HA 0.544 5.042 4.527 -0.049 0.000 0.314 409 F C 0.190 175.967 175.800 -0.038 0.000 1.134 409 F CA 0.450 58.384 58.000 -0.110 0.000 0.961 409 F CB 1.848 40.819 39.000 -0.047 0.000 1.239 409 F HN 0.729 nan 8.300 nan 0.000 0.448 410 G N 3.536 112.122 108.800 -0.356 0.000 2.342 410 G HA2 0.058 3.988 3.960 -0.050 0.000 0.220 410 G HA3 0.058 3.988 3.960 -0.050 0.000 0.220 410 G C -2.219 172.714 174.900 0.055 0.000 1.243 410 G CA -0.513 44.498 45.100 -0.148 0.000 1.083 410 G HN 1.038 nan 8.290 nan 0.000 0.500 411 F N 3.024 123.017 119.950 0.072 0.000 2.529 411 F HA 0.759 5.255 4.527 -0.051 0.000 0.320 411 F C -2.164 173.711 175.800 0.124 0.000 1.118 411 F CA -2.059 56.034 58.000 0.155 0.000 0.915 411 F CB 2.753 41.883 39.000 0.217 0.000 1.161 411 F HN 0.434 nan 8.300 nan 0.000 0.445 412 P HA 0.481 nan 4.420 nan 0.000 0.303 412 P C -1.225 175.749 177.300 -0.544 0.000 1.350 412 P CA -0.357 62.309 63.100 -0.723 0.000 0.880 412 P CB 2.354 33.420 31.700 -1.056 0.000 1.018 413 I N 4.052 124.158 120.570 -0.772 0.000 2.382 413 I HA 0.371 4.511 4.170 -0.050 0.000 0.285 413 I C 0.921 176.573 176.117 -0.776 0.000 1.007 413 I CA -0.311 60.499 61.300 -0.817 0.000 1.142 413 I CB 1.189 38.544 38.000 -1.075 0.000 1.289 413 I HN 0.133 nan 8.210 nan 0.000 0.453 414 M N 4.700 123.994 119.600 -0.510 0.000 3.004 414 M HA 0.276 4.726 4.480 -0.050 0.000 0.365 414 M C -0.159 175.956 176.300 -0.309 0.000 1.317 414 M CA 0.085 55.182 55.300 -0.338 0.000 0.821 414 M CB 0.367 32.782 32.600 -0.309 0.000 1.387 414 M HN 0.479 nan 8.290 nan 0.000 0.501 415 D N 0.111 120.308 120.400 -0.339 0.000 2.559 415 D HA 0.210 4.820 4.640 -0.050 0.000 0.296 415 D C 0.378 176.509 176.300 -0.281 0.000 1.118 415 D CA 0.730 54.553 54.000 -0.296 0.000 0.967 415 D CB 1.232 41.860 40.800 -0.287 0.000 1.607 415 D HN 0.072 nan 8.370 nan 0.000 0.493 416 R N 0.014 120.356 120.500 -0.264 0.000 2.828 416 R HA 0.440 4.750 4.340 -0.050 0.000 0.264 416 R C -0.963 175.247 176.300 -0.149 0.000 1.022 416 R CA -0.605 55.407 56.100 -0.146 0.000 1.021 416 R CB 0.451 30.678 30.300 -0.122 0.000 1.163 416 R HN 0.030 nan 8.270 nan 0.000 0.494 417 Y N -1.053 119.230 120.300 -0.029 0.000 2.341 417 Y HA 0.404 4.924 4.550 -0.051 0.000 0.337 417 Y C 1.349 177.088 175.900 -0.270 0.000 1.014 417 Y CA 0.286 58.335 58.100 -0.085 0.000 1.111 417 Y CB 1.913 40.372 38.460 -0.002 0.000 1.194 417 Y HN 0.887 nan 8.280 nan 0.000 0.462 418 G N 1.121 109.572 108.800 -0.583 0.000 2.195 418 G HA2 -0.302 3.628 3.960 -0.050 0.000 0.224 418 G HA3 -0.302 3.628 3.960 -0.050 0.000 0.224 418 G C 0.984 175.289 174.900 -0.992 0.000 0.990 418 G CA 0.226 44.903 45.100 -0.705 0.000 0.639 418 G HN 0.916 nan 8.290 nan 0.000 0.514 419 H N 0.136 118.596 119.070 -1.016 0.000 2.545 419 H HA 0.003 4.529 4.556 -0.050 0.000 0.282 419 H C 1.914 176.929 175.328 -0.521 0.000 1.020 419 H CA 1.343 57.014 56.048 -0.628 0.000 1.243 419 H CB -0.314 29.158 29.762 -0.483 0.000 1.377 419 H HN 0.696 nan 8.280 nan 0.000 0.581 420 Y N -1.672 118.360 120.300 -0.446 0.000 2.466 420 Y HA 0.187 4.709 4.550 -0.048 0.000 0.272 420 Y C 0.724 176.617 175.900 -0.011 0.000 1.169 420 Y CA -0.896 57.086 58.100 -0.197 0.000 1.285 420 Y CB -0.540 37.796 38.460 -0.206 0.000 1.078 420 Y HN -0.002 nan 8.280 nan 0.000 0.523 421 Y N 0.182 120.467 120.300 -0.024 0.000 2.458 421 Y HA 0.248 4.767 4.550 -0.051 0.000 0.256 421 Y C -0.096 175.813 175.900 0.014 0.000 1.159 421 Y CA -1.389 56.738 58.100 0.045 0.000 1.261 421 Y CB -0.220 38.258 38.460 0.031 0.000 1.119 421 Y HN 0.087 nan 8.280 nan 0.000 0.524 422 N N 2.701 121.464 118.700 0.106 0.000 2.438 422 N HA 0.231 4.941 4.740 -0.050 0.000 0.282 422 N C -2.795 172.749 175.510 0.056 0.000 1.037 422 N CA -1.627 51.463 53.050 0.066 0.000 0.942 422 N CB 1.212 39.717 38.487 0.030 0.000 1.136 422 N HN -0.018 nan 8.380 nan 0.000 0.481 423 P HA 0.258 nan 4.420 nan 0.000 0.277 423 P C -0.327 176.977 177.300 0.007 0.000 1.240 423 P CA -0.244 62.864 63.100 0.014 0.000 0.798 423 P CB 1.533 33.234 31.700 0.003 0.000 0.979 424 K N 0.063 120.456 120.400 -0.011 0.000 2.402 424 K HA 0.173 4.463 4.320 -0.050 0.000 0.204 424 K C 0.437 177.005 176.600 -0.053 0.000 1.056 424 K CA -0.048 56.250 56.287 0.017 0.000 1.069 424 K CB 0.587 33.145 32.500 0.096 0.000 0.888 424 K HN 0.344 nan 8.250 nan 0.000 0.546 425 V N -1.567 118.290 119.914 -0.094 0.000 2.834 425 V HA 0.886 4.976 4.120 -0.050 0.000 0.313 425 V C 0.522 176.505 176.094 -0.185 0.000 1.060 425 V CA -0.282 61.917 62.300 -0.168 0.000 0.989 425 V CB 0.838 32.541 31.823 -0.200 0.000 1.041 425 V HN 0.360 nan 8.190 nan 0.000 0.459 426 G N 1.398 110.033 108.800 -0.275 0.000 2.760 426 G HA2 -0.231 3.699 3.960 -0.050 0.000 0.246 426 G HA3 -0.231 3.699 3.960 -0.050 0.000 0.246 426 G C -0.440 174.310 174.900 -0.250 0.000 1.359 426 G CA 0.450 45.353 45.100 -0.328 0.000 0.861 426 G HN 1.108 nan 8.290 nan 0.000 0.541 427 Y N 0.546 120.830 120.300 -0.027 0.000 2.337 427 Y HA 0.072 4.592 4.550 -0.050 0.000 0.293 427 Y C 2.904 178.800 175.900 -0.007 0.000 1.123 427 Y CA 1.624 59.715 58.100 -0.015 0.000 1.201 427 Y CB -0.160 38.309 38.460 0.016 0.000 1.011 427 Y HN 0.453 nan 8.280 nan 0.000 0.545 428 K N -0.287 120.186 120.400 0.122 0.000 2.057 428 K HA -0.057 4.233 4.320 -0.050 0.000 0.206 428 K C 2.402 179.029 176.600 0.045 0.000 1.050 428 K CA 1.184 57.518 56.287 0.078 0.000 0.935 428 K CB -0.830 31.705 32.500 0.058 0.000 0.715 428 K HN 0.428 nan 8.250 nan 0.000 0.439 429 G N 1.301 110.103 108.800 0.004 0.000 2.404 429 G HA2 -0.220 3.710 3.960 -0.050 0.000 0.215 429 G HA3 -0.220 3.710 3.960 -0.050 0.000 0.215 429 G C 1.710 176.601 174.900 -0.015 0.000 1.174 429 G CA 1.047 46.140 45.100 -0.011 0.000 0.780 429 G HN 0.354 nan 8.290 nan 0.000 0.537 430 A N 0.669 123.443 122.820 -0.076 0.000 1.933 430 A HA 0.047 4.337 4.320 -0.050 0.000 0.218 430 A C 2.392 180.049 177.584 0.122 0.000 1.175 430 A CA 1.207 53.170 52.037 -0.123 0.000 0.628 430 A CB -0.350 18.491 19.000 -0.266 0.000 0.814 430 A HN 0.386 nan 8.150 nan 0.000 0.444 431 I N -0.866 119.774 120.570 0.117 0.000 2.179 431 I HA -0.283 3.857 4.170 -0.050 0.000 0.242 431 I C 2.715 178.896 176.117 0.106 0.000 1.088 431 I CA 1.454 62.828 61.300 0.123 0.000 1.357 431 I CB -0.305 37.751 38.000 0.095 0.000 1.051 431 I HN 0.311 nan 8.210 nan 0.000 0.409 432 R N 0.224 120.773 120.500 0.082 0.000 2.148 432 R HA -0.098 4.212 4.340 -0.050 0.000 0.227 432 R C 2.232 178.581 176.300 0.081 0.000 1.103 432 R CA 0.973 57.113 56.100 0.067 0.000 0.983 432 R CB -0.189 30.142 30.300 0.051 0.000 0.874 432 R HN 0.360 nan 8.270 nan 0.000 0.451 433 L N -0.216 121.081 121.223 0.123 0.000 2.007 433 L HA -0.143 4.167 4.340 -0.050 0.000 0.205 433 L C 2.298 179.262 176.870 0.157 0.000 1.073 433 L CA 0.913 55.850 54.840 0.162 0.000 0.744 433 L CB -0.345 41.866 42.059 0.253 0.000 0.898 433 L HN -0.037 nan 8.230 nan 0.000 0.435 434 V N 0.275 120.317 119.914 0.214 0.000 2.278 434 V HA -0.400 3.690 4.120 -0.050 0.000 0.251 434 V C 2.468 178.594 176.094 0.054 0.000 1.062 434 V CA 2.363 64.730 62.300 0.111 0.000 1.038 434 V CB -0.653 31.250 31.823 0.133 0.000 0.646 434 V HN 0.577 nan 8.190 nan 0.000 0.447 435 E N -0.074 120.161 120.200 0.058 0.000 2.070 435 E HA -0.265 4.055 4.350 -0.050 0.000 0.197 435 E C 2.150 178.753 176.600 0.005 0.000 1.004 435 E CA 1.720 58.135 56.400 0.026 0.000 0.805 435 E CB -0.142 29.576 29.700 0.030 0.000 0.744 435 E HN 0.546 nan 8.360 nan 0.000 0.451 436 E N -0.030 120.175 120.200 0.009 0.000 2.371 436 E HA -0.024 4.296 4.350 -0.050 0.000 0.194 436 E C 2.079 178.664 176.600 -0.024 0.000 1.012 436 E CA 0.365 56.755 56.400 -0.015 0.000 0.860 436 E CB 0.101 29.788 29.700 -0.023 0.000 0.811 436 E HN 0.483 nan 8.360 nan 0.000 0.502 437 I N 0.182 120.744 120.570 -0.013 0.000 2.235 437 I HA -0.195 3.945 4.170 -0.050 0.000 0.241 437 I C 2.385 178.482 176.117 -0.033 0.000 1.085 437 I CA 0.975 62.262 61.300 -0.023 0.000 1.378 437 I CB -0.317 37.668 38.000 -0.025 0.000 1.076 437 I HN 0.003 nan 8.210 nan 0.000 0.415 438 T N 0.745 115.277 114.554 -0.036 0.000 2.720 438 T HA -0.191 4.129 4.350 -0.050 0.000 0.268 438 T C 1.616 176.248 174.700 -0.112 0.000 1.037 438 T CA 1.850 63.908 62.100 -0.070 0.000 1.144 438 T CB -0.450 68.388 68.868 -0.051 0.000 0.864 438 T HN 0.402 nan 8.240 nan 0.000 0.444 439 N N 0.447 119.098 118.700 -0.081 0.000 2.171 439 N HA -0.082 4.628 4.740 -0.050 0.000 0.184 439 N C 2.071 177.538 175.510 -0.072 0.000 1.021 439 N CA 1.365 54.365 53.050 -0.084 0.000 0.854 439 N CB -0.131 38.321 38.487 -0.058 0.000 0.994 439 N HN 0.354 nan 8.380 nan 0.000 0.426 440 V N -0.569 119.315 119.914 -0.051 0.000 2.626 440 V HA -0.103 3.987 4.120 -0.050 0.000 0.252 440 V C 1.869 177.945 176.094 -0.030 0.000 1.067 440 V CA 1.218 63.499 62.300 -0.031 0.000 1.081 440 V CB -0.675 31.140 31.823 -0.013 0.000 0.686 440 V HN 0.210 nan 8.190 nan 0.000 0.468 441 I N -0.093 120.449 120.570 -0.047 0.000 2.162 441 I HA -0.133 4.007 4.170 -0.050 0.000 0.238 441 I C 2.605 178.670 176.117 -0.087 0.000 1.076 441 I CA 1.796 63.067 61.300 -0.048 0.000 1.353 441 I CB -0.270 37.705 38.000 -0.042 0.000 1.063 441 I HN 0.246 nan 8.210 nan 0.000 0.408 442 L N 0.350 121.474 121.223 -0.165 0.000 2.131 442 L HA -0.244 4.066 4.340 -0.050 0.000 0.210 442 L C 2.093 178.883 176.870 -0.134 0.000 1.092 442 L CA 1.111 55.823 54.840 -0.214 0.000 0.759 442 L CB -0.728 41.145 42.059 -0.310 0.000 0.903 442 L HN 0.287 nan 8.230 nan 0.000 0.435 443 D N 0.198 120.544 120.400 -0.090 0.000 2.092 443 D HA -0.223 4.387 4.640 -0.050 0.000 0.193 443 D C 2.131 178.414 176.300 -0.028 0.000 0.994 443 D CA 1.278 55.248 54.000 -0.050 0.000 0.828 443 D CB -0.061 40.720 40.800 -0.032 0.000 0.963 443 D HN 0.169 nan 8.370 nan 0.000 0.450 444 K N 0.266 120.653 120.400 -0.022 0.000 2.057 444 K HA -0.096 4.194 4.320 -0.050 0.000 0.207 444 K C 2.279 178.878 176.600 -0.002 0.000 1.049 444 K CA 0.695 56.980 56.287 -0.003 0.000 0.931 444 K CB -0.174 32.328 32.500 0.005 0.000 0.714 444 K HN 0.103 nan 8.250 nan 0.000 0.440 445 I N 1.392 121.948 120.570 -0.023 0.000 2.099 445 I HA -0.286 3.854 4.170 -0.050 0.000 0.239 445 I C 1.931 178.034 176.117 -0.024 0.000 1.066 445 I CA 1.600 62.886 61.300 -0.024 0.000 1.324 445 I CB -0.224 37.745 38.000 -0.052 0.000 1.037 445 I HN 0.255 nan 8.210 nan 0.000 0.401 446 E N -0.057 120.104 120.200 -0.065 0.000 2.472 446 E HA -0.189 4.131 4.350 -0.050 0.000 0.200 446 E C 2.094 178.772 176.600 0.130 0.000 1.046 446 E CA 0.357 56.720 56.400 -0.062 0.000 0.871 446 E CB -0.006 29.602 29.700 -0.154 0.000 0.806 446 E HN 0.388 nan 8.360 nan 0.000 0.533 447 R N 0.485 121.034 120.500 0.082 0.000 2.128 447 R HA -0.041 4.269 4.340 -0.050 0.000 0.211 447 R C 1.536 177.885 176.300 0.081 0.000 1.067 447 R CA 0.589 56.742 56.100 0.089 0.000 1.010 447 R CB 0.374 30.703 30.300 0.049 0.000 0.922 447 R HN -0.079 nan 8.270 nan 0.000 0.457 448 E N 0.264 120.502 120.200 0.064 0.000 2.230 448 E HA -0.049 4.271 4.350 -0.050 0.000 0.192 448 E C 0.582 177.222 176.600 0.066 0.000 0.987 448 E CA 0.445 56.877 56.400 0.054 0.000 0.841 448 E CB -0.115 29.607 29.700 0.037 0.000 0.783 448 E HN 0.438 nan 8.360 nan 0.000 0.481 449 C N 0.303 119.659 119.300 0.093 0.000 2.649 449 C HA 0.413 4.843 4.460 -0.050 0.000 0.377 449 C C 0.736 175.802 174.990 0.127 0.000 1.321 449 C CA -1.059 58.025 59.018 0.110 0.000 2.368 449 C CB 0.174 27.990 27.740 0.127 0.000 2.597 449 C HN 0.192 nan 8.230 nan 0.000 0.678 450 T N 1.867 116.483 114.554 0.104 0.000 2.851 450 T HA 0.149 4.470 4.350 -0.050 0.000 0.298 450 T C 0.947 175.704 174.700 0.095 0.000 0.977 450 T CA 0.079 62.226 62.100 0.078 0.000 1.126 450 T CB 0.890 69.792 68.868 0.056 0.000 0.916 450 T HN 0.888 nan 8.240 nan 0.000 0.529 451 E N 2.262 122.474 120.200 0.021 0.000 2.246 451 E HA -0.321 3.999 4.350 -0.050 0.000 0.232 451 E C 1.912 178.518 176.600 0.011 0.000 1.087 451 E CA 2.594 58.961 56.400 -0.054 0.000 0.964 451 E CB -0.093 29.568 29.700 -0.066 0.000 0.827 451 E HN 0.922 nan 8.360 nan 0.000 0.476 452 E N -0.520 119.701 120.200 0.035 0.000 2.358 452 E HA -0.054 4.266 4.350 -0.050 0.000 0.195 452 E C 0.777 177.423 176.600 0.076 0.000 1.010 452 E CA 1.357 57.784 56.400 0.045 0.000 0.856 452 E CB 0.003 29.717 29.700 0.023 0.000 0.795 452 E HN 0.247 nan 8.360 nan 0.000 0.504 453 D N -0.808 119.656 120.400 0.106 0.000 2.501 453 D HA 0.134 4.745 4.640 -0.050 0.000 0.226 453 D C -1.304 175.094 176.300 0.162 0.000 1.198 453 D CA -0.504 53.558 54.000 0.105 0.000 0.830 453 D CB -0.009 40.839 40.800 0.080 0.000 1.014 453 D HN 0.121 nan 8.370 nan 0.000 0.496 454 F N 0.862 120.817 119.950 0.009 0.000 2.480 454 F HA 0.505 5.002 4.527 -0.050 0.000 0.329 454 F C -0.350 175.456 175.800 0.011 0.000 1.091 454 F CA -0.682 57.323 58.000 0.009 0.000 0.972 454 F CB 1.262 40.265 39.000 0.005 0.000 1.150 454 F HN -0.255 nan 8.300 nan 0.000 0.467 455 E N 3.277 123.346 120.200 -0.217 0.000 2.264 455 E HA 0.363 4.683 4.350 -0.050 0.000 0.260 455 E C 0.379 176.898 176.600 -0.135 0.000 0.961 455 E CA -0.300 56.035 56.400 -0.107 0.000 0.834 455 E CB 1.693 31.334 29.700 -0.098 0.000 1.230 455 E HN 0.525 nan 8.360 nan 0.000 0.412 456 V N -2.215 117.681 119.914 -0.029 0.000 3.455 456 V HA 0.289 4.379 4.120 -0.050 0.000 0.250 456 V C 0.368 176.448 176.094 -0.024 0.000 1.230 456 V CA 0.157 62.456 62.300 -0.002 0.000 1.105 456 V CB 0.734 32.583 31.823 0.043 0.000 0.850 456 V HN 0.229 nan 8.190 nan 0.000 0.461 457 V N 2.507 122.407 119.914 -0.023 0.000 2.588 457 V HA 0.710 4.800 4.120 -0.050 0.000 0.304 457 V C -0.271 175.815 176.094 -0.014 0.000 1.042 457 V CA -0.664 61.628 62.300 -0.013 0.000 0.877 457 V CB 1.793 33.619 31.823 0.005 0.000 0.996 457 V HN 0.434 nan 8.190 nan 0.000 0.425 458 R N 0.000 120.493 120.500 -0.011 0.000 2.786 458 R HA 0.000 4.310 4.340 -0.050 0.000 0.208 458 R CA 0.000 56.116 56.100 0.026 0.000 0.921 458 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 458 R HN 0.000 nan 8.270 nan 0.000 0.535