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 3mob_1_L DATA FIRST_RESID 2 DATA SEQUENCE LQLTQSPSSL SASVGDRITI TcRASQGVTS ALAWYRQKPG SPPQLLIYDA DATA SEQUENCE SSLESGVPSR FSGSGSGTEF TLTISTLRPE DFATYYcQQL HFYPHTFGGG DATA SEQUENCE TRVDVRRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 0.000 176.880 176.870 0.017 0.000 1.165 2 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 2 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 3 Q N 1.309 121.128 119.800 0.032 0.000 2.421 3 Q HA 0.856 5.196 4.340 0.000 0.000 0.280 3 Q C -1.682 174.350 176.000 0.053 0.000 1.085 3 Q CA -1.038 54.792 55.803 0.045 0.000 0.807 3 Q CB 2.929 31.693 28.738 0.043 0.000 1.405 3 Q HN 0.719 nan 8.270 nan 0.000 0.419 4 L N 1.708 122.965 121.223 0.057 0.000 2.305 4 L HA 0.551 4.891 4.340 0.000 0.000 0.284 4 L C -0.723 176.191 176.870 0.073 0.000 1.013 4 L CA -0.575 54.297 54.840 0.053 0.000 0.819 4 L CB 2.085 44.157 42.059 0.023 0.000 1.227 4 L HN 0.742 nan 8.230 nan 0.000 0.417 5 T N 2.580 117.183 114.554 0.081 0.000 2.792 5 T HA 0.346 4.696 4.350 0.000 0.000 0.280 5 T C -0.584 174.182 174.700 0.109 0.000 0.990 5 T CA -0.443 61.711 62.100 0.089 0.000 0.960 5 T CB 1.804 70.719 68.868 0.079 0.000 0.939 5 T HN 0.474 nan 8.240 nan 0.000 0.439 6 Q N 1.839 121.710 119.800 0.119 0.000 2.316 6 Q HA 0.641 4.982 4.340 0.000 0.000 0.264 6 Q C -1.174 174.906 176.000 0.132 0.000 0.987 6 Q CA -0.507 55.388 55.803 0.154 0.000 0.852 6 Q CB 1.082 29.920 28.738 0.166 0.000 1.287 6 Q HN 0.628 nan 8.270 nan 0.000 0.448 7 S N 4.512 120.297 115.700 0.141 0.000 2.536 7 S HA 0.628 5.098 4.470 0.000 0.000 0.287 7 S C -2.604 172.051 174.600 0.092 0.000 1.101 7 S CA -1.086 57.174 58.200 0.100 0.000 0.950 7 S CB 1.801 65.050 63.200 0.081 0.000 1.056 7 S HN 0.561 nan 8.310 nan 0.000 0.481 8 P HA 0.356 nan 4.420 nan 0.000 0.278 8 P C 0.188 177.528 177.300 0.066 0.000 1.266 8 P CA -0.488 62.646 63.100 0.058 0.000 0.807 8 P CB 0.762 32.487 31.700 0.042 0.000 1.094 9 S N -0.875 114.858 115.700 0.054 0.000 2.382 9 S HA -0.023 4.448 4.470 0.000 0.000 0.228 9 S C 1.089 175.717 174.600 0.047 0.000 1.027 9 S CA 1.097 59.327 58.200 0.049 0.000 0.991 9 S CB -0.225 62.998 63.200 0.037 0.000 0.823 9 S HN 0.648 nan 8.310 nan 0.000 0.469 10 S N -0.157 115.569 115.700 0.044 0.000 2.541 10 S HA 0.680 5.150 4.470 0.000 0.000 0.271 10 S C -1.704 172.932 174.600 0.060 0.000 1.133 10 S CA -0.965 57.266 58.200 0.053 0.000 0.876 10 S CB 1.173 64.385 63.200 0.021 0.000 1.105 10 S HN 0.298 nan 8.310 nan 0.000 0.470 11 L N 1.123 122.401 121.223 0.091 0.000 2.465 11 L HA 0.919 5.259 4.340 0.000 0.000 0.257 11 L C -0.820 176.144 176.870 0.157 0.000 0.988 11 L CA -0.563 54.335 54.840 0.096 0.000 0.827 11 L CB 1.858 43.957 42.059 0.067 0.000 1.397 11 L HN 0.451 nan 8.230 nan 0.000 0.410 12 S N 0.727 116.530 115.700 0.171 0.000 2.509 12 S HA 1.013 5.483 4.470 0.000 0.000 0.297 12 S C -0.222 174.508 174.600 0.217 0.000 1.118 12 S CA -0.133 58.219 58.200 0.252 0.000 1.074 12 S CB 1.563 64.951 63.200 0.314 0.000 1.038 12 S HN 1.252 nan 8.310 nan 0.000 0.498 13 A N 1.580 124.574 122.820 0.290 0.000 2.610 13 A HA 0.864 5.184 4.320 0.000 0.000 0.291 13 A C -0.731 177.057 177.584 0.340 0.000 1.086 13 A CA -0.857 51.324 52.037 0.239 0.000 0.677 13 A CB 1.184 20.275 19.000 0.151 0.000 1.278 13 A HN 0.745 nan 8.150 nan 0.000 0.414 14 S N -0.724 115.116 115.700 0.232 0.000 2.677 14 S HA 0.679 5.149 4.470 0.000 0.000 0.304 14 S C -0.090 174.640 174.600 0.215 0.000 1.108 14 S CA -0.729 57.634 58.200 0.272 0.000 0.944 14 S CB 1.446 64.720 63.200 0.123 0.000 1.127 14 S HN 0.994 nan 8.310 nan 0.000 0.511 15 V N 1.521 121.577 119.914 0.236 0.000 2.928 15 V HA 0.315 4.435 4.120 0.000 0.000 0.307 15 V C 1.660 177.774 176.094 0.034 0.000 1.105 15 V CA 1.360 63.732 62.300 0.120 0.000 1.223 15 V CB -0.326 31.574 31.823 0.129 0.000 0.930 15 V HN 1.425 nan 8.190 nan 0.000 0.499 16 G N 2.420 111.208 108.800 -0.019 0.000 2.189 16 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 16 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 16 G C 0.008 174.878 174.900 -0.049 0.000 0.975 16 G CA 0.322 45.400 45.100 -0.037 0.000 0.644 16 G HN 0.743 nan 8.290 nan 0.000 0.537 17 D N -0.182 120.188 120.400 -0.050 0.000 2.357 17 D HA 0.431 5.072 4.640 0.000 0.000 0.242 17 D C 0.770 177.009 176.300 -0.102 0.000 1.153 17 D CA -0.142 53.824 54.000 -0.057 0.000 0.918 17 D CB 0.600 41.381 40.800 -0.031 0.000 1.181 17 D HN 0.274 nan 8.370 nan 0.000 0.435 18 R N 2.606 123.050 120.500 -0.093 0.000 2.295 18 R HA 0.390 4.730 4.340 0.000 0.000 0.324 18 R C -0.765 175.464 176.300 -0.119 0.000 0.968 18 R CA -0.479 55.548 56.100 -0.121 0.000 0.837 18 R CB -0.157 30.081 30.300 -0.102 0.000 1.133 18 R HN 0.635 nan 8.270 nan 0.000 0.450 19 I N -0.163 120.310 120.570 -0.160 0.000 2.957 19 I HA 0.635 4.805 4.170 0.000 0.000 0.310 19 I C -0.969 175.039 176.117 -0.181 0.000 1.063 19 I CA -0.728 60.481 61.300 -0.152 0.000 1.033 19 I CB 2.822 40.722 38.000 -0.165 0.000 1.230 19 I HN 0.362 nan 8.210 nan 0.000 0.447 20 T N 4.938 119.400 114.554 -0.153 0.000 3.011 20 T HA 0.567 4.917 4.350 0.000 0.000 0.303 20 T C -0.554 174.060 174.700 -0.144 0.000 0.997 20 T CA -0.237 61.763 62.100 -0.166 0.000 1.007 20 T CB 1.170 69.969 68.868 -0.116 0.000 1.017 20 T HN 0.426 nan 8.240 nan 0.000 0.443 21 I N 3.212 123.654 120.570 -0.214 0.000 2.525 21 I HA 0.642 4.812 4.170 0.000 0.000 0.301 21 I C 0.647 176.737 176.117 -0.046 0.000 0.992 21 I CA -0.661 60.563 61.300 -0.126 0.000 1.162 21 I CB 2.121 39.997 38.000 -0.207 0.000 1.332 21 I HN 0.655 nan 8.210 nan 0.000 0.458 22 T N 1.064 115.713 114.554 0.158 0.000 2.901 22 T HA 0.610 4.960 4.350 0.000 0.000 0.293 22 T C -1.100 173.852 174.700 0.420 0.000 1.084 22 T CA -0.777 61.493 62.100 0.284 0.000 1.008 22 T CB 1.832 70.793 68.868 0.154 0.000 1.170 22 T HN 0.658 nan 8.240 nan 0.000 0.509 23 c N 1.216 120.075 118.600 0.433 0.000 2.551 23 c HA 0.740 5.310 4.570 0.000 0.000 0.332 23 c C -0.631 173.634 174.090 0.291 0.000 1.139 23 c CA -0.539 55.974 56.329 0.307 0.000 1.328 23 c CB 0.661 43.261 42.510 0.150 0.000 1.903 23 c HN 1.000 nan 8.230 nan 0.000 0.459 24 R N 3.088 123.705 120.500 0.195 0.000 2.562 24 R HA 0.772 5.112 4.340 0.000 0.000 0.298 24 R C -0.536 175.855 176.300 0.150 0.000 0.961 24 R CA -0.288 55.917 56.100 0.175 0.000 0.881 24 R CB 1.954 32.322 30.300 0.113 0.000 1.159 24 R HN 0.803 nan 8.270 nan 0.000 0.450 25 A N 1.004 123.927 122.820 0.171 0.000 2.325 25 A HA 0.274 4.594 4.320 0.000 0.000 0.333 25 A C 0.974 178.618 177.584 0.100 0.000 1.155 25 A CA -0.513 51.604 52.037 0.133 0.000 0.814 25 A CB 1.713 20.816 19.000 0.171 0.000 1.206 25 A HN 0.763 nan 8.150 nan 0.000 0.482 26 S N 0.820 116.565 115.700 0.074 0.000 2.383 26 S HA -0.123 4.347 4.470 0.000 0.000 0.229 26 S C 0.836 175.466 174.600 0.051 0.000 1.030 26 S CA 2.074 60.304 58.200 0.049 0.000 1.002 26 S CB -0.264 62.951 63.200 0.026 0.000 0.829 26 S HN 0.770 nan 8.310 nan 0.000 0.467 27 Q N -1.276 118.572 119.800 0.080 0.000 2.605 27 Q HA 0.583 4.923 4.340 0.000 0.000 0.296 27 Q C -0.255 175.836 176.000 0.150 0.000 1.056 27 Q CA -0.631 55.231 55.803 0.099 0.000 0.778 27 Q CB 1.372 30.162 28.738 0.086 0.000 1.497 27 Q HN 0.303 nan 8.270 nan 0.000 0.443 28 G N -0.071 108.807 108.800 0.130 0.000 2.365 28 G HA2 0.313 4.273 3.960 0.000 0.000 0.249 28 G HA3 0.313 4.273 3.960 0.000 0.000 0.249 28 G C 0.369 175.290 174.900 0.035 0.000 1.288 28 G CA -0.228 44.920 45.100 0.080 0.000 0.887 28 G HN 0.453 nan 8.290 nan 0.000 0.524 29 V N 0.675 120.575 119.914 -0.023 0.000 3.006 29 V HA 0.329 4.449 4.120 0.000 0.000 0.357 29 V C 1.233 177.097 176.094 -0.382 0.000 1.377 29 V CA 0.683 62.813 62.300 -0.283 0.000 1.198 29 V CB -1.379 30.406 31.823 -0.063 0.000 1.216 29 V HN 1.496 nan 8.190 nan 0.000 0.520 30 T N -0.490 113.894 114.554 -0.284 0.000 13.896 30 T HA -0.407 3.943 4.350 0.000 0.000 0.419 30 T C 1.182 175.920 174.700 0.063 0.000 1.441 30 T CA 2.761 64.780 62.100 -0.135 0.000 2.340 30 T CB -2.324 66.434 68.868 -0.184 0.000 2.773 30 T HN 1.977 nan 8.240 nan 0.000 0.398 31 S N 1.106 116.828 115.700 0.038 0.000 2.730 31 S HA 0.686 5.156 4.470 0.000 0.000 0.244 31 S C 0.868 175.459 174.600 -0.014 0.000 1.022 31 S CA 0.412 58.674 58.200 0.102 0.000 1.014 31 S CB 0.534 63.776 63.200 0.070 0.000 0.963 31 S HN 1.599 nan 8.310 nan 0.000 0.540 32 A N 2.601 125.371 122.820 -0.083 0.000 3.063 32 A HA 0.588 4.908 4.320 0.000 0.000 0.263 32 A C -0.145 177.273 177.584 -0.276 0.000 1.736 32 A CA -0.235 51.718 52.037 -0.139 0.000 1.408 32 A CB -0.489 18.453 19.000 -0.098 0.000 1.108 32 A HN 0.578 nan 8.150 nan 0.000 0.621 33 L N 1.108 122.135 121.223 -0.325 0.000 2.436 33 L HA 0.805 5.145 4.340 0.000 0.000 0.268 33 L C -0.426 176.219 176.870 -0.376 0.000 0.974 33 L CA -0.065 54.462 54.840 -0.522 0.000 0.826 33 L CB 1.686 43.156 42.059 -0.981 0.000 1.291 33 L HN 0.451 nan 8.230 nan 0.000 0.406 34 A N 4.010 126.575 122.820 -0.425 0.000 2.384 34 A HA 0.850 5.170 4.320 0.000 0.000 0.312 34 A C -2.122 175.110 177.584 -0.586 0.000 1.113 34 A CA -0.502 51.305 52.037 -0.385 0.000 0.779 34 A CB 1.202 19.994 19.000 -0.346 0.000 1.307 34 A HN 0.713 nan 8.150 nan 0.000 0.436 35 W N -0.114 120.934 121.300 -0.420 0.000 2.785 35 W HA 0.662 5.321 4.660 -0.002 0.000 0.333 35 W C -1.332 174.931 176.519 -0.426 0.000 1.062 35 W CA 0.033 57.228 57.345 -0.251 0.000 1.233 35 W CB 1.602 31.030 29.460 -0.055 0.000 1.413 35 W HN 0.606 nan 8.180 nan 0.000 0.489 36 Y N 1.649 122.215 120.300 0.444 0.000 2.499 36 Y HA 0.558 5.106 4.550 -0.003 0.000 0.347 36 Y C 0.156 176.220 175.900 0.273 0.000 0.987 36 Y CA -1.542 56.737 58.100 0.299 0.000 1.044 36 Y CB 1.766 40.386 38.460 0.267 0.000 1.245 36 Y HN 0.184 nan 8.280 nan 0.000 0.461 37 R N 2.574 123.210 120.500 0.227 0.000 2.445 37 R HA 0.356 4.696 4.340 0.000 0.000 0.308 37 R C -1.417 174.866 176.300 -0.029 0.000 0.961 37 R CA -0.556 55.486 56.100 -0.097 0.000 0.862 37 R CB 1.619 31.812 30.300 -0.179 0.000 1.144 37 R HN 0.948 nan 8.270 nan 0.000 0.447 38 Q N 4.181 123.937 119.800 -0.074 0.000 2.339 38 Q HA 0.257 4.597 4.340 0.000 0.000 0.268 38 Q C -1.009 174.979 176.000 -0.020 0.000 1.027 38 Q CA -0.824 54.988 55.803 0.014 0.000 0.759 38 Q CB 1.332 30.151 28.738 0.135 0.000 1.244 38 Q HN 0.324 nan 8.270 nan 0.000 0.464 39 K N 4.112 124.510 120.400 -0.003 0.000 2.174 39 K HA 0.377 4.697 4.320 0.000 0.000 0.275 39 K C -2.480 174.140 176.600 0.032 0.000 1.015 39 K CA -2.035 54.263 56.287 0.020 0.000 0.933 39 K CB 0.806 33.324 32.500 0.030 0.000 1.025 39 K HN 0.498 nan 8.250 nan 0.000 0.463 40 P HA -0.066 nan 4.420 nan 0.000 0.261 40 P C 0.729 178.047 177.300 0.031 0.000 1.173 40 P CA 0.919 64.045 63.100 0.043 0.000 0.760 40 P CB 0.340 32.071 31.700 0.051 0.000 0.783 41 G N 1.596 110.410 108.800 0.023 0.000 2.205 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 41 G C 0.399 175.303 174.900 0.007 0.000 0.980 41 G CA 0.268 45.376 45.100 0.013 0.000 0.632 41 G HN 0.607 nan 8.290 nan 0.000 0.533 42 S N 1.765 117.471 115.700 0.009 0.000 2.681 42 S HA 0.748 5.218 4.470 0.000 0.000 0.299 42 S C -2.225 172.370 174.600 -0.009 0.000 1.113 42 S CA -0.859 57.344 58.200 0.004 0.000 1.013 42 S CB 2.492 65.699 63.200 0.012 0.000 1.076 42 S HN 0.328 nan 8.310 nan 0.000 0.534 43 P HA 0.373 nan 4.420 nan 0.000 0.277 43 P C -2.822 174.465 177.300 -0.022 0.000 1.240 43 P CA -1.668 61.410 63.100 -0.036 0.000 0.798 43 P CB -0.759 30.921 31.700 -0.033 0.000 0.979 44 P HA 0.049 nan 4.420 nan 0.000 0.267 44 P C -0.410 176.934 177.300 0.074 0.000 1.201 44 P CA 0.424 63.528 63.100 0.006 0.000 0.775 44 P CB 0.347 31.969 31.700 -0.130 0.000 0.854 45 Q N 1.745 121.638 119.800 0.154 0.000 2.337 45 Q HA 0.400 4.740 4.340 0.000 0.000 0.270 45 Q C -1.313 174.829 176.000 0.235 0.000 1.043 45 Q CA -1.122 54.772 55.803 0.151 0.000 0.794 45 Q CB 1.401 30.177 28.738 0.063 0.000 1.281 45 Q HN 0.249 nan 8.270 nan 0.000 0.446 46 L N 4.835 126.197 121.223 0.231 0.000 2.462 46 L HA 0.079 4.419 4.340 0.000 0.000 0.272 46 L C -0.209 176.656 176.870 -0.009 0.000 1.166 46 L CA 0.870 55.787 54.840 0.128 0.000 0.880 46 L CB 0.385 42.518 42.059 0.122 0.000 1.142 46 L HN 0.906 nan 8.230 nan 0.000 0.473 47 L N 5.183 126.357 121.223 -0.082 0.000 2.356 47 L HA 0.292 4.633 4.340 0.000 0.000 0.193 47 L C 0.053 176.905 176.870 -0.031 0.000 1.087 47 L CA 0.086 54.838 54.840 -0.146 0.000 0.817 47 L CB 0.032 41.949 42.059 -0.237 0.000 1.035 47 L HN 0.419 nan 8.230 nan 0.000 0.482 48 I N -0.245 120.336 120.570 0.019 0.000 2.533 48 I HA 0.277 4.447 4.170 0.000 0.000 0.290 48 I C -1.077 175.081 176.117 0.068 0.000 1.056 48 I CA -0.612 60.723 61.300 0.058 0.000 1.057 48 I CB 1.865 39.952 38.000 0.144 0.000 1.240 48 I HN 0.051 nan 8.210 nan 0.000 0.423 49 Y N 1.784 122.068 120.300 -0.027 0.000 2.598 49 Y HA 0.579 5.133 4.550 0.007 0.000 0.340 49 Y C 0.428 176.312 175.900 -0.026 0.000 1.038 49 Y CA -1.191 56.873 58.100 -0.059 0.000 1.100 49 Y CB 0.805 39.231 38.460 -0.056 0.000 1.281 49 Y HN 0.664 nan 8.280 nan 0.000 0.488 50 D N 0.985 121.422 120.400 0.062 0.000 2.811 50 D HA -0.294 4.346 4.640 0.000 0.000 0.231 50 D C 0.989 177.264 176.300 -0.042 0.000 1.157 50 D CA 2.034 56.029 54.000 -0.008 0.000 0.716 50 D CB -1.149 39.655 40.800 0.007 0.000 1.077 50 D HN 1.683 nan 8.370 nan 0.000 0.428 51 A N -1.831 120.978 122.820 -0.017 0.000 3.261 51 A HA -0.334 3.986 4.320 0.000 0.000 0.240 51 A C 1.673 179.332 177.584 0.124 0.000 0.644 51 A CA 2.676 54.781 52.037 0.114 0.000 1.228 51 A CB -2.065 17.083 19.000 0.245 0.000 1.281 51 A HN 1.470 nan 8.150 nan 0.000 0.685 52 S N -1.857 113.834 115.700 -0.015 0.000 2.817 52 S HA 0.550 5.020 4.470 0.000 0.000 0.262 52 S C 0.148 174.655 174.600 -0.155 0.000 1.051 52 S CA 0.860 59.035 58.200 -0.042 0.000 1.185 52 S CB 0.225 63.414 63.200 -0.017 0.000 1.152 52 S HN 1.031 nan 8.310 nan 0.000 0.653 53 S N 2.716 118.199 115.700 -0.361 0.000 2.438 53 S HA 0.537 5.007 4.470 0.000 0.000 0.293 53 S C -0.500 173.838 174.600 -0.436 0.000 1.141 53 S CA -0.524 57.345 58.200 -0.552 0.000 1.080 53 S CB 1.039 63.545 63.200 -1.156 0.000 0.978 53 S HN 0.485 nan 8.310 nan 0.000 0.479 54 L N 4.359 125.491 121.223 -0.152 0.000 2.477 54 L HA 0.189 4.529 4.340 0.000 0.000 0.272 54 L C 0.507 177.454 176.870 0.128 0.000 1.157 54 L CA 0.310 55.150 54.840 -0.001 0.000 0.889 54 L CB 0.104 42.182 42.059 0.031 0.000 1.158 54 L HN 0.494 nan 8.230 nan 0.000 0.473 55 E N 3.024 123.337 120.200 0.188 0.000 2.480 55 E HA -0.058 4.292 4.350 0.000 0.000 0.258 55 E C -0.061 176.616 176.600 0.128 0.000 0.984 55 E CA 0.162 56.695 56.400 0.221 0.000 0.930 55 E CB 0.706 30.485 29.700 0.132 0.000 0.936 55 E HN 0.658 nan 8.360 nan 0.000 0.466 56 S N 2.053 117.825 115.700 0.120 0.000 2.702 56 S HA 0.109 4.579 4.470 0.000 0.000 0.314 56 S C 1.163 175.797 174.600 0.057 0.000 1.244 56 S CA 1.273 59.519 58.200 0.075 0.000 1.058 56 S CB -0.146 63.087 63.200 0.055 0.000 0.783 56 S HN 0.726 nan 8.310 nan 0.000 0.503 57 G N 2.791 111.623 108.800 0.054 0.000 2.175 57 G HA2 -0.213 3.748 3.960 0.000 0.000 0.244 57 G HA3 -0.213 3.748 3.960 0.000 0.000 0.244 57 G C 0.000 174.932 174.900 0.054 0.000 0.982 57 G CA 0.011 45.140 45.100 0.048 0.000 0.641 57 G HN 0.954 nan 8.290 nan 0.000 0.527 58 V N 2.354 122.303 119.914 0.060 0.000 2.407 58 V HA 0.470 4.590 4.120 0.000 0.000 0.278 58 V C -1.442 174.735 176.094 0.139 0.000 1.037 58 V CA -1.612 60.726 62.300 0.064 0.000 0.900 58 V CB 1.434 33.259 31.823 0.004 0.000 0.983 58 V HN 0.115 nan 8.190 nan 0.000 0.459 59 P HA -0.020 nan 4.420 nan 0.000 0.263 59 P C 0.860 178.298 177.300 0.230 0.000 1.168 59 P CA 0.420 63.652 63.100 0.221 0.000 0.759 59 P CB 0.403 32.278 31.700 0.291 0.000 0.782 60 S N 3.123 118.889 115.700 0.109 0.000 2.474 60 S HA -0.176 4.294 4.470 0.000 0.000 0.235 60 S C 1.523 176.135 174.600 0.020 0.000 0.997 60 S CA 0.734 58.974 58.200 0.067 0.000 0.949 60 S CB -0.592 62.625 63.200 0.028 0.000 0.766 60 S HN 0.601 nan 8.310 nan 0.000 0.517 61 R N 0.678 121.150 120.500 -0.047 0.000 2.193 61 R HA 0.040 4.380 4.340 0.000 0.000 0.229 61 R C -0.225 175.883 176.300 -0.320 0.000 1.110 61 R CA 0.557 56.526 56.100 -0.219 0.000 0.988 61 R CB -0.577 29.525 30.300 -0.330 0.000 0.871 61 R HN 0.341 nan 8.270 nan 0.000 0.458 62 F N 1.730 121.645 119.950 -0.058 0.000 2.384 62 F HA 0.293 4.823 4.527 0.005 0.000 0.338 62 F C 0.671 176.418 175.800 -0.090 0.000 1.103 62 F CA -0.050 57.900 58.000 -0.084 0.000 1.157 62 F CB 1.589 40.560 39.000 -0.047 0.000 1.167 62 F HN 0.111 nan 8.300 nan 0.000 0.529 63 S N 1.354 117.085 115.700 0.051 0.000 2.547 63 S HA 0.878 5.348 4.470 0.000 0.000 0.270 63 S C -0.947 173.610 174.600 -0.072 0.000 1.150 63 S CA -0.550 57.642 58.200 -0.013 0.000 0.850 63 S CB 1.662 64.835 63.200 -0.044 0.000 1.118 63 S HN 1.056 nan 8.310 nan 0.000 0.461 64 G N 0.085 108.857 108.800 -0.045 0.000 2.619 64 G HA2 0.754 4.714 3.960 0.000 0.000 0.296 64 G HA3 0.754 4.714 3.960 0.000 0.000 0.296 64 G C -1.158 173.762 174.900 0.033 0.000 1.334 64 G CA -0.372 44.712 45.100 -0.027 0.000 0.934 64 G HN 1.381 nan 8.290 nan 0.000 0.476 65 S N -0.822 114.931 115.700 0.089 0.000 2.550 65 S HA 0.917 5.387 4.470 0.000 0.000 0.270 65 S C -0.286 174.384 174.600 0.117 0.000 1.145 65 S CA 0.703 58.946 58.200 0.072 0.000 0.852 65 S CB 1.547 64.750 63.200 0.005 0.000 1.119 65 S HN 2.681 nan 8.310 nan 0.000 0.465 66 G N 1.149 109.961 108.800 0.020 0.000 2.375 66 G HA2 0.393 4.354 3.960 0.000 0.000 0.663 66 G HA3 0.393 4.354 3.960 0.000 0.000 0.663 66 G C -0.858 173.911 174.900 -0.220 0.000 1.391 66 G CA -0.029 44.949 45.100 -0.202 0.000 0.949 66 G HN 1.332 nan 8.290 nan 0.000 0.646 67 S N -0.893 114.544 115.700 -0.437 0.000 2.607 67 S HA 0.920 5.390 4.470 0.000 0.000 0.273 67 S C 1.069 175.451 174.600 -0.362 0.000 1.148 67 S CA 1.371 59.439 58.200 -0.220 0.000 0.833 67 S CB 1.176 64.329 63.200 -0.077 0.000 1.130 67 S HN 2.915 nan 8.310 nan 0.000 0.470 68 G N 2.026 110.770 108.800 -0.093 0.000 3.377 68 G HA2 -0.342 3.618 3.960 0.000 0.000 0.304 68 G HA3 -0.342 3.618 3.960 0.000 0.000 0.304 68 G C 0.908 175.816 174.900 0.013 0.000 1.366 68 G CA 1.561 46.623 45.100 -0.063 0.000 1.020 68 G HN 1.894 nan 8.290 nan 0.000 0.621 69 T N -2.065 112.406 114.554 -0.139 0.000 2.969 69 T HA 0.477 4.827 4.350 0.000 0.000 0.258 69 T C 0.433 175.102 174.700 -0.052 0.000 0.962 69 T CA 1.048 63.170 62.100 0.036 0.000 0.903 69 T CB 0.846 69.738 68.868 0.040 0.000 1.177 69 T HN 0.602 nan 8.240 nan 0.000 0.511 70 E N 0.776 120.742 120.200 -0.389 0.000 2.158 70 E HA 0.604 4.955 4.350 0.000 0.000 0.271 70 E C -1.696 174.573 176.600 -0.551 0.000 0.911 70 E CA -0.657 55.589 56.400 -0.258 0.000 0.767 70 E CB 1.595 31.213 29.700 -0.136 0.000 1.120 70 E HN 0.320 nan 8.360 nan 0.000 0.405 71 F N 0.400 120.426 119.950 0.126 0.000 2.576 71 F HA 0.406 4.935 4.527 0.003 0.000 0.313 71 F C 0.079 176.056 175.800 0.295 0.000 1.078 71 F CA -0.744 57.382 58.000 0.210 0.000 0.921 71 F CB 2.344 41.490 39.000 0.244 0.000 1.232 71 F HN 0.186 nan 8.300 nan 0.000 0.459 72 T N 0.776 115.559 114.554 0.382 0.000 2.971 72 T HA 0.663 5.014 4.350 0.000 0.000 0.304 72 T C -1.437 173.156 174.700 -0.179 0.000 1.038 72 T CA -0.688 61.482 62.100 0.117 0.000 1.007 72 T CB 1.679 70.552 68.868 0.009 0.000 1.055 72 T HN 0.559 nan 8.240 nan 0.000 0.451 73 L N 2.052 122.857 121.223 -0.697 0.000 2.334 73 L HA 0.865 5.205 4.340 0.000 0.000 0.275 73 L C -0.580 175.981 176.870 -0.515 0.000 1.036 73 L CA 0.191 54.471 54.840 -0.933 0.000 0.807 73 L CB 1.996 42.977 42.059 -1.797 0.000 1.231 73 L HN 0.946 nan 8.230 nan 0.000 0.438 74 T N 5.705 120.044 114.554 -0.358 0.000 2.991 74 T HA 0.570 4.920 4.350 0.000 0.000 0.303 74 T C -0.647 173.891 174.700 -0.271 0.000 1.015 74 T CA -0.210 61.730 62.100 -0.268 0.000 1.007 74 T CB 0.799 69.555 68.868 -0.188 0.000 1.034 74 T HN 0.450 nan 8.240 nan 0.000 0.446 75 I N 2.532 122.908 120.570 -0.325 0.000 2.354 75 I HA 0.315 4.485 4.170 0.000 0.000 0.292 75 I C 1.453 177.386 176.117 -0.308 0.000 0.989 75 I CA -0.715 60.330 61.300 -0.426 0.000 1.188 75 I CB 1.969 39.644 38.000 -0.542 0.000 1.342 75 I HN 0.730 nan 8.210 nan 0.000 0.457 76 S N 2.525 118.054 115.700 -0.284 0.000 2.404 76 S HA 0.050 4.520 4.470 0.000 0.000 0.223 76 S C 0.857 175.353 174.600 -0.174 0.000 1.040 76 S CA 0.374 58.459 58.200 -0.191 0.000 0.957 76 S CB 0.121 63.228 63.200 -0.155 0.000 0.826 76 S HN 0.653 nan 8.310 nan 0.000 0.491 77 T N 2.306 116.736 114.554 -0.206 0.000 2.963 77 T HA 0.472 4.822 4.350 0.000 0.000 0.328 77 T C -0.826 173.751 174.700 -0.204 0.000 1.048 77 T CA -0.484 61.517 62.100 -0.165 0.000 1.033 77 T CB 1.132 69.928 68.868 -0.120 0.000 1.010 77 T HN 0.303 nan 8.240 nan 0.000 0.469 78 L N 4.701 125.804 121.223 -0.200 0.000 2.499 78 L HA 0.277 4.618 4.340 0.000 0.000 0.273 78 L C 0.551 177.316 176.870 -0.176 0.000 1.195 78 L CA 0.481 55.174 54.840 -0.245 0.000 0.882 78 L CB 0.234 42.129 42.059 -0.274 0.000 1.133 78 L HN 0.404 nan 8.230 nan 0.000 0.483 79 R N 4.719 125.117 120.500 -0.169 0.000 2.856 79 R HA 0.374 4.714 4.340 0.000 0.000 0.258 79 R C -1.876 174.405 176.300 -0.032 0.000 1.066 79 R CA -1.849 54.215 56.100 -0.061 0.000 1.045 79 R CB 0.509 30.797 30.300 -0.021 0.000 1.178 79 R HN 0.356 nan 8.270 nan 0.000 0.499 80 P HA -0.201 nan 4.420 nan 0.000 0.215 80 P C 0.839 178.289 177.300 0.251 0.000 1.157 80 P CA 1.364 64.628 63.100 0.273 0.000 0.874 80 P CB 0.132 31.944 31.700 0.187 0.000 0.790 81 E N -0.603 119.684 120.200 0.145 0.000 2.515 81 E HA -0.159 4.191 4.350 0.000 0.000 0.201 81 E C 0.379 177.063 176.600 0.139 0.000 1.071 81 E CA 0.974 57.458 56.400 0.139 0.000 0.880 81 E CB -0.899 28.870 29.700 0.114 0.000 0.828 81 E HN 0.292 nan 8.360 nan 0.000 0.540 82 D N 0.181 120.626 120.400 0.075 0.000 2.354 82 D HA 0.068 4.708 4.640 0.000 0.000 0.209 82 D C -0.299 176.022 176.300 0.034 0.000 1.015 82 D CA 0.001 54.051 54.000 0.084 0.000 0.867 82 D CB -0.209 40.567 40.800 -0.039 0.000 0.933 82 D HN 0.153 nan 8.370 nan 0.000 0.520 83 F N 1.394 121.440 119.950 0.160 0.000 2.490 83 F HA 0.395 4.922 4.527 -0.000 0.000 0.357 83 F C 0.942 176.808 175.800 0.109 0.000 1.166 83 F CA -0.220 57.867 58.000 0.146 0.000 1.116 83 F CB 0.385 39.447 39.000 0.102 0.000 1.171 83 F HN -0.161 nan 8.300 nan 0.000 0.576 84 A N 1.960 124.923 122.820 0.239 0.000 2.483 84 A HA 0.790 5.111 4.320 0.000 0.000 0.306 84 A C -0.898 176.675 177.584 -0.019 0.000 1.137 84 A CA -0.857 51.199 52.037 0.031 0.000 0.626 84 A CB 0.902 19.796 19.000 -0.177 0.000 1.352 84 A HN 0.296 nan 8.150 nan 0.000 0.508 85 T N 0.405 114.859 114.554 -0.166 0.000 2.856 85 T HA 0.679 5.029 4.350 0.000 0.000 0.283 85 T C -1.544 172.951 174.700 -0.342 0.000 1.008 85 T CA 0.103 62.120 62.100 -0.139 0.000 0.997 85 T CB 0.768 69.583 68.868 -0.087 0.000 0.992 85 T HN 0.378 nan 8.240 nan 0.000 0.454 86 Y N 0.883 121.124 120.300 -0.098 0.000 2.446 86 Y HA 0.613 5.164 4.550 0.002 0.000 0.345 86 Y C -0.732 175.132 175.900 -0.061 0.000 0.984 86 Y CA -0.996 57.142 58.100 0.063 0.000 1.058 86 Y CB 1.501 40.068 38.460 0.178 0.000 1.220 86 Y HN 0.594 nan 8.280 nan 0.000 0.455 87 Y N 1.159 121.768 120.300 0.515 0.000 2.512 87 Y HA 0.581 5.132 4.550 0.002 0.000 0.348 87 Y C -0.113 176.006 175.900 0.365 0.000 0.990 87 Y CA -1.331 57.021 58.100 0.420 0.000 1.033 87 Y CB 1.610 40.282 38.460 0.354 0.000 1.259 87 Y HN 0.764 nan 8.280 nan 0.000 0.461 88 c N 1.052 119.744 118.600 0.153 0.000 2.399 88 c HA 0.838 5.408 4.570 0.000 0.000 0.348 88 c C -0.643 173.402 174.090 -0.076 0.000 1.183 88 c CA -0.690 55.399 56.329 -0.399 0.000 2.023 88 c CB 1.304 43.128 42.510 -1.144 0.000 2.361 88 c HN 0.914 nan 8.230 nan 0.000 0.521 89 Q N 1.110 120.760 119.800 -0.250 0.000 2.359 89 Q HA 0.542 4.882 4.340 0.000 0.000 0.274 89 Q C -1.346 174.407 176.000 -0.413 0.000 1.074 89 Q CA -0.175 55.389 55.803 -0.399 0.000 0.810 89 Q CB 2.141 30.574 28.738 -0.509 0.000 1.342 89 Q HN 0.920 nan 8.270 nan 0.000 0.427 90 Q N 2.255 121.836 119.800 -0.367 0.000 2.256 90 Q HA 0.486 4.826 4.340 0.000 0.000 0.257 90 Q C -1.159 174.648 176.000 -0.323 0.000 0.936 90 Q CA -0.348 55.270 55.803 -0.307 0.000 0.903 90 Q CB 1.409 30.038 28.738 -0.181 0.000 1.263 90 Q HN 0.644 nan 8.270 nan 0.000 0.440 91 L N 1.523 122.516 121.223 -0.383 0.000 3.267 91 L HA 0.301 4.641 4.340 0.000 0.000 0.289 91 L C 0.703 177.326 176.870 -0.411 0.000 1.260 91 L CA -0.004 54.440 54.840 -0.659 0.000 1.034 91 L CB -0.190 41.405 42.059 -0.772 0.000 1.413 91 L HN 0.940 nan 8.230 nan 0.000 0.594 92 H N -0.091 118.759 119.070 -0.367 0.000 2.415 92 H HA 0.246 4.802 4.556 -0.000 0.000 0.297 92 H C 0.024 174.985 175.328 -0.612 0.000 1.048 92 H CA 0.942 56.698 56.048 -0.487 0.000 1.365 92 H CB 0.363 29.789 29.762 -0.560 0.000 1.421 92 H HN 0.124 nan 8.280 nan 0.000 0.533 93 F N -0.744 119.171 119.950 -0.058 0.000 2.538 93 F HA 0.309 4.836 4.527 -0.000 0.000 0.325 93 F C -0.795 174.964 175.800 -0.070 0.000 1.066 93 F CA -1.261 56.690 58.000 -0.082 0.000 0.946 93 F CB 1.103 40.128 39.000 0.042 0.000 1.199 93 F HN -0.112 nan 8.300 nan 0.000 0.473 94 Y N 2.241 122.691 120.300 0.250 0.000 2.304 94 Y HA 0.364 4.912 4.550 -0.003 0.000 0.328 94 Y C -1.702 174.245 175.900 0.078 0.000 1.123 94 Y CA -2.257 55.886 58.100 0.071 0.000 1.218 94 Y CB -0.081 38.365 38.460 -0.023 0.000 1.207 94 Y HN 0.272 nan 8.280 nan 0.000 0.495 95 P HA 0.201 nan 4.420 nan 0.000 0.279 95 P C -1.199 176.199 177.300 0.163 0.000 1.252 95 P CA -0.578 62.611 63.100 0.149 0.000 0.811 95 P CB 0.771 32.520 31.700 0.080 0.000 1.035 96 H N 0.114 119.232 119.070 0.080 0.000 3.330 96 H HA 0.119 4.674 4.556 -0.003 0.000 0.260 96 H C 0.227 175.461 175.328 -0.156 0.000 1.439 96 H CA -0.443 55.563 56.048 -0.069 0.000 1.540 96 H CB -0.414 29.277 29.762 -0.119 0.000 1.698 96 H HN 0.295 nan 8.280 nan 0.000 0.516 97 T N 3.653 118.214 114.554 0.012 0.000 2.928 97 T HA 0.013 4.363 4.350 0.000 0.000 0.305 97 T C 0.276 174.876 174.700 -0.167 0.000 1.035 97 T CA 0.094 62.190 62.100 -0.008 0.000 1.145 97 T CB 0.337 69.226 68.868 0.035 0.000 0.963 97 T HN 0.226 nan 8.240 nan 0.000 0.545 98 F N 0.743 120.712 119.950 0.032 0.000 2.403 98 F HA 0.579 5.104 4.527 -0.004 0.000 0.326 98 F C 1.305 177.143 175.800 0.064 0.000 1.081 98 F CA -0.545 57.474 58.000 0.032 0.000 1.041 98 F CB 0.854 39.847 39.000 -0.011 0.000 1.234 98 F HN 0.686 nan 8.300 nan 0.000 0.503 99 G N -0.082 108.901 108.800 0.305 0.000 2.563 99 G HA2 0.388 4.348 3.960 0.000 0.000 0.283 99 G HA3 0.388 4.348 3.960 0.000 0.000 0.283 99 G C 0.895 175.985 174.900 0.316 0.000 1.309 99 G CA -0.276 44.964 45.100 0.233 0.000 1.022 99 G HN 0.887 nan 8.290 nan 0.000 0.501 100 G N -1.741 107.193 108.800 0.223 0.000 2.712 100 G HA2 0.487 4.447 3.960 0.000 0.000 0.212 100 G HA3 0.487 4.447 3.960 0.000 0.000 0.212 100 G C 0.912 175.925 174.900 0.187 0.000 1.142 100 G CA 0.936 46.159 45.100 0.205 0.000 0.789 100 G HN 1.952 nan 8.290 nan 0.000 0.535 101 G N -1.773 107.081 108.800 0.090 0.000 2.675 101 G HA2 0.192 4.152 3.960 0.000 0.000 0.686 101 G HA3 0.192 4.152 3.960 0.000 0.000 0.686 101 G C -0.661 174.190 174.900 -0.082 0.000 1.215 101 G CA -0.348 44.592 45.100 -0.268 0.000 0.777 101 G HN 0.616 nan 8.290 nan 0.000 0.638 102 T N 1.219 115.724 114.554 -0.082 0.000 2.985 102 T HA 0.503 4.853 4.350 0.000 0.000 0.315 102 T C 0.398 175.157 174.700 0.099 0.000 1.001 102 T CA -0.590 61.547 62.100 0.060 0.000 1.016 102 T CB 1.065 70.016 68.868 0.139 0.000 0.993 102 T HN 0.830 nan 8.240 nan 0.000 0.454 103 R N 2.845 123.394 120.500 0.082 0.000 2.438 103 R HA 0.544 4.884 4.340 0.000 0.000 0.287 103 R C -1.172 175.239 176.300 0.185 0.000 1.077 103 R CA -0.229 55.943 56.100 0.121 0.000 1.034 103 R CB 0.485 30.837 30.300 0.087 0.000 0.993 103 R HN 0.359 nan 8.270 nan 0.000 0.459 104 V N 5.826 125.897 119.914 0.261 0.000 2.325 104 V HA 0.167 4.288 4.120 0.000 0.000 0.280 104 V C -0.875 175.484 176.094 0.440 0.000 1.016 104 V CA -0.734 61.752 62.300 0.311 0.000 0.818 104 V CB 1.093 33.110 31.823 0.323 0.000 1.019 104 V HN 0.977 nan 8.190 nan 0.000 0.434 105 D N 3.762 124.410 120.400 0.413 0.000 2.384 105 D HA 0.505 5.145 4.640 0.000 0.000 0.250 105 D C -0.082 176.405 176.300 0.311 0.000 1.029 105 D CA -0.737 53.494 54.000 0.386 0.000 0.990 105 D CB 1.564 42.589 40.800 0.375 0.000 1.175 105 D HN 0.179 nan 8.370 nan 0.000 0.532 106 V N 0.414 120.230 119.914 -0.164 0.000 2.585 106 V HA 0.098 4.218 4.120 0.000 0.000 0.296 106 V C 1.102 177.158 176.094 -0.065 0.000 1.035 106 V CA -0.214 61.862 62.300 -0.374 0.000 1.084 106 V CB 0.118 31.580 31.823 -0.602 0.000 0.953 106 V HN 0.466 nan 8.190 nan 0.000 0.483 107 R N 4.690 125.189 120.500 -0.001 0.000 2.490 107 R HA 0.611 4.951 4.340 0.000 0.000 0.278 107 R C 0.121 176.261 176.300 -0.266 0.000 1.069 107 R CA -0.434 55.656 56.100 -0.016 0.000 1.080 107 R CB 0.735 31.090 30.300 0.092 0.000 1.030 107 R HN 0.981 nan 8.270 nan 0.000 0.491 108 R N -0.125 120.097 120.500 -0.464 0.000 2.829 108 R HA 0.329 4.669 4.340 0.000 0.000 0.267 108 R C -1.339 174.826 176.300 -0.224 0.000 1.051 108 R CA -0.931 54.921 56.100 -0.412 0.000 0.927 108 R CB 0.568 30.514 30.300 -0.589 0.000 1.292 108 R HN 0.370 nan 8.270 nan 0.000 0.445 109 T N 1.335 115.814 114.554 -0.125 0.000 2.870 109 T HA 0.198 4.548 4.350 0.000 0.000 0.300 109 T C 0.303 175.064 174.700 0.102 0.000 0.989 109 T CA -0.526 61.575 62.100 0.003 0.000 1.139 109 T CB 0.879 69.751 68.868 0.006 0.000 0.920 109 T HN 0.328 nan 8.240 nan 0.000 0.537 110 V N 2.585 122.611 119.914 0.188 0.000 2.681 110 V HA 0.276 4.396 4.120 0.000 0.000 0.306 110 V C 0.620 176.858 176.094 0.240 0.000 1.077 110 V CA 0.193 62.662 62.300 0.282 0.000 1.224 110 V CB -0.281 31.667 31.823 0.209 0.000 0.879 110 V HN 1.091 nan 8.190 nan 0.000 0.494 111 A N 4.840 127.853 122.820 0.321 0.000 2.414 111 A HA 0.807 5.127 4.320 0.000 0.000 0.286 111 A C -0.026 177.684 177.584 0.210 0.000 1.073 111 A CA -0.102 52.069 52.037 0.223 0.000 0.727 111 A CB 1.219 20.329 19.000 0.183 0.000 1.215 111 A HN 1.419 nan 8.150 nan 0.000 0.430 112 A N 4.193 127.085 122.820 0.119 0.000 2.445 112 A HA 0.658 4.978 4.320 0.000 0.000 0.242 112 A C -2.227 175.320 177.584 -0.062 0.000 1.075 112 A CA -1.047 50.983 52.037 -0.012 0.000 0.777 112 A CB -0.382 18.630 19.000 0.020 0.000 1.013 112 A HN 0.583 nan 8.150 nan 0.000 0.493 113 P HA 0.173 nan 4.420 nan 0.000 0.275 113 P C -0.425 176.829 177.300 -0.078 0.000 1.227 113 P CA -0.114 62.935 63.100 -0.085 0.000 0.781 113 P CB 0.893 32.367 31.700 -0.377 0.000 0.906 114 S N 1.244 116.944 115.700 -0.001 0.000 2.523 114 S HA 0.276 4.747 4.470 0.000 0.000 0.275 114 S C 0.139 174.582 174.600 -0.262 0.000 1.281 114 S CA -0.446 57.666 58.200 -0.146 0.000 1.050 114 S CB 0.205 63.393 63.200 -0.021 0.000 0.937 114 S HN 0.186 nan 8.310 nan 0.000 0.492 115 V N 5.147 124.772 119.914 -0.482 0.000 2.417 115 V HA 0.557 4.677 4.120 0.000 0.000 0.291 115 V C -0.814 174.926 176.094 -0.590 0.000 1.024 115 V CA -0.559 61.517 62.300 -0.374 0.000 0.861 115 V CB 0.610 32.285 31.823 -0.246 0.000 0.985 115 V HN 0.737 nan 8.190 nan 0.000 0.436 116 F N 4.329 124.232 119.950 -0.078 0.000 2.563 116 F HA 0.701 5.228 4.527 0.000 0.000 0.316 116 F C -0.125 175.521 175.800 -0.257 0.000 1.076 116 F CA -0.706 57.170 58.000 -0.206 0.000 0.921 116 F CB 2.047 40.903 39.000 -0.240 0.000 1.209 116 F HN 0.313 nan 8.300 nan 0.000 0.462 117 I N 1.903 122.349 120.570 -0.206 0.000 2.689 117 I HA 0.568 4.738 4.170 0.000 0.000 0.299 117 I C -1.784 174.089 176.117 -0.407 0.000 1.059 117 I CA -0.780 60.458 61.300 -0.103 0.000 1.055 117 I CB 1.792 39.883 38.000 0.151 0.000 1.243 117 I HN 0.448 nan 8.210 nan 0.000 0.425 118 F N 6.730 126.761 119.950 0.136 0.000 2.539 118 F HA 0.513 5.040 4.527 0.000 0.000 0.328 118 F C -2.314 173.417 175.800 -0.114 0.000 1.148 118 F CA -2.033 55.959 58.000 -0.013 0.000 0.940 118 F CB 1.282 40.288 39.000 0.011 0.000 1.194 118 F HN 0.216 nan 8.300 nan 0.000 0.438 119 P HA 0.184 nan 4.420 nan 0.000 0.272 119 P C -2.482 174.723 177.300 -0.157 0.000 1.240 119 P CA -1.028 61.827 63.100 -0.409 0.000 0.791 119 P CB -0.026 31.244 31.700 -0.716 0.000 0.978 120 P HA 0.036 nan 4.420 nan 0.000 0.269 120 P C -0.188 177.028 177.300 -0.141 0.000 1.215 120 P CA 0.025 62.992 63.100 -0.222 0.000 0.780 120 P CB 0.120 31.559 31.700 -0.436 0.000 0.898 121 S N 0.190 115.825 115.700 -0.108 0.000 2.617 121 S HA 0.170 4.640 4.470 0.000 0.000 0.269 121 S C 0.804 175.370 174.600 -0.057 0.000 1.292 121 S CA -0.417 57.741 58.200 -0.070 0.000 1.010 121 S CB 0.584 63.747 63.200 -0.062 0.000 0.944 121 S HN 0.340 nan 8.310 nan 0.000 0.536 122 D N 1.325 121.708 120.400 -0.029 0.000 2.144 122 D HA -0.085 4.556 4.640 0.000 0.000 0.199 122 D C 1.699 177.988 176.300 -0.018 0.000 0.984 122 D CA 1.424 55.417 54.000 -0.011 0.000 0.834 122 D CB -0.233 40.568 40.800 0.001 0.000 0.955 122 D HN 0.737 nan 8.370 nan 0.000 0.465 123 E N 0.855 121.040 120.200 -0.025 0.000 2.049 123 E HA -0.234 4.116 4.350 0.000 0.000 0.198 123 E C 2.025 178.605 176.600 -0.033 0.000 1.007 123 E CA 1.213 57.597 56.400 -0.027 0.000 0.809 123 E CB -0.240 29.441 29.700 -0.031 0.000 0.749 123 E HN 0.339 nan 8.360 nan 0.000 0.450 124 Q N 0.261 120.031 119.800 -0.049 0.000 2.046 124 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 124 Q C 2.226 178.194 176.000 -0.054 0.000 0.975 124 Q CA 1.083 56.851 55.803 -0.059 0.000 0.836 124 Q CB -0.123 28.564 28.738 -0.085 0.000 0.896 124 Q HN 0.298 nan 8.270 nan 0.000 0.428 125 L N 0.695 121.884 121.223 -0.056 0.000 2.013 125 L HA -0.274 4.066 4.340 0.000 0.000 0.212 125 L C 2.601 179.469 176.870 -0.005 0.000 1.073 125 L CA 1.249 56.072 54.840 -0.029 0.000 0.753 125 L CB -0.527 41.534 42.059 0.002 0.000 0.890 125 L HN 0.187 nan 8.230 nan 0.000 0.432 126 K N 0.131 120.528 120.400 -0.004 0.000 2.089 126 K HA -0.207 4.114 4.320 0.000 0.000 0.210 126 K C 2.282 178.880 176.600 -0.004 0.000 1.048 126 K CA 1.933 58.220 56.287 -0.000 0.000 0.926 126 K CB -0.838 31.661 32.500 -0.003 0.000 0.714 126 K HN 0.488 nan 8.250 nan 0.000 0.448 127 S N -0.713 114.979 115.700 -0.013 0.000 2.442 127 S HA -0.075 4.395 4.470 0.000 0.000 0.236 127 S C 1.491 176.084 174.600 -0.010 0.000 1.007 127 S CA 1.569 59.761 58.200 -0.014 0.000 0.965 127 S CB -0.169 63.018 63.200 -0.023 0.000 0.773 127 S HN 0.486 nan 8.310 nan 0.000 0.504 128 G N 0.126 108.921 108.800 -0.008 0.000 2.184 128 G HA2 -0.125 3.835 3.960 0.000 0.000 0.206 128 G HA3 -0.125 3.835 3.960 0.000 0.000 0.206 128 G C 0.172 175.069 174.900 -0.005 0.000 0.995 128 G CA 0.315 45.415 45.100 0.001 0.000 0.651 128 G HN 1.402 nan 8.290 nan 0.000 0.511 129 T N -2.159 112.378 114.554 -0.028 0.000 2.916 129 T HA 0.947 5.297 4.350 0.000 0.000 0.292 129 T C -0.305 174.336 174.700 -0.099 0.000 1.064 129 T CA 0.361 62.434 62.100 -0.045 0.000 1.011 129 T CB 2.455 71.296 68.868 -0.044 0.000 1.152 129 T HN 1.841 nan 8.240 nan 0.000 0.510 130 A N 0.963 123.697 122.820 -0.143 0.000 2.435 130 A HA 0.810 5.130 4.320 0.000 0.000 0.304 130 A C -0.475 176.964 177.584 -0.242 0.000 1.064 130 A CA -0.836 51.027 52.037 -0.290 0.000 0.727 130 A CB 1.737 20.402 19.000 -0.558 0.000 1.284 130 A HN 0.875 nan 8.150 nan 0.000 0.415 131 S N 0.327 115.877 115.700 -0.250 0.000 2.672 131 S HA 0.549 5.019 4.470 0.000 0.000 0.291 131 S C -0.854 173.648 174.600 -0.163 0.000 1.145 131 S CA -0.440 57.652 58.200 -0.179 0.000 1.013 131 S CB 1.547 64.679 63.200 -0.114 0.000 1.017 131 S HN 0.718 nan 8.310 nan 0.000 0.487 132 V N 3.454 123.272 119.914 -0.160 0.000 2.435 132 V HA 0.588 4.708 4.120 0.000 0.000 0.290 132 V C -0.290 175.884 176.094 0.133 0.000 1.030 132 V CA -0.672 61.625 62.300 -0.004 0.000 0.881 132 V CB 1.592 33.420 31.823 0.009 0.000 0.983 132 V HN 0.654 nan 8.190 nan 0.000 0.445 133 V N 3.552 123.676 119.914 0.350 0.000 2.495 133 V HA 0.409 4.529 4.120 0.000 0.000 0.298 133 V C -0.230 176.233 176.094 0.615 0.000 1.031 133 V CA -0.491 62.080 62.300 0.452 0.000 0.871 133 V CB 1.802 33.818 31.823 0.322 0.000 0.988 133 V HN 1.020 nan 8.190 nan 0.000 0.432 134 c N 6.976 125.921 118.600 0.576 0.000 2.298 134 c HA 0.755 5.325 4.570 0.000 0.000 0.323 134 c C -0.509 173.762 174.090 0.301 0.000 1.284 134 c CA -0.597 55.933 56.329 0.335 0.000 1.577 134 c CB 0.320 42.844 42.510 0.024 0.000 2.249 134 c HN 0.815 nan 8.230 nan 0.000 0.497 135 L N 6.916 128.341 121.223 0.336 0.000 2.295 135 L HA 0.752 5.092 4.340 0.000 0.000 0.285 135 L C -1.093 175.948 176.870 0.285 0.000 1.035 135 L CA -0.146 54.909 54.840 0.359 0.000 0.806 135 L CB 1.270 43.631 42.059 0.503 0.000 1.214 135 L HN 0.577 nan 8.230 nan 0.000 0.426 136 L N 5.235 126.602 121.223 0.240 0.000 2.298 136 L HA 0.515 4.856 4.340 0.000 0.000 0.284 136 L C -0.461 176.653 176.870 0.407 0.000 1.013 136 L CA -0.076 54.874 54.840 0.183 0.000 0.824 136 L CB 1.172 43.185 42.059 -0.077 0.000 1.221 136 L HN 0.674 nan 8.230 nan 0.000 0.418 137 N N 2.208 121.144 118.700 0.393 0.000 2.362 137 N HA 0.406 5.146 4.740 0.000 0.000 0.298 137 N C -0.639 175.069 175.510 0.330 0.000 1.048 137 N CA -0.367 52.908 53.050 0.375 0.000 0.858 137 N CB 0.871 39.589 38.487 0.385 0.000 1.218 137 N HN 0.409 nan 8.380 nan 0.000 0.488 138 N N 1.311 120.133 118.700 0.204 0.000 2.671 138 N HA -0.215 4.525 4.740 0.000 0.000 0.261 138 N C -1.500 174.106 175.510 0.159 0.000 1.053 138 N CA 1.053 54.162 53.050 0.098 0.000 0.732 138 N CB -1.440 37.101 38.487 0.091 0.000 0.887 138 N HN 0.483 nan 8.380 nan 0.000 0.546 139 F N -1.687 118.323 119.950 0.100 0.000 2.594 139 F HA 0.867 5.394 4.527 0.000 0.000 0.335 139 F C -0.372 175.613 175.800 0.308 0.000 1.058 139 F CA -1.391 56.654 58.000 0.074 0.000 0.981 139 F CB 1.425 40.320 39.000 -0.175 0.000 1.289 139 F HN 0.037 nan 8.300 nan 0.000 0.490 140 Y N 1.481 122.037 120.300 0.428 0.000 2.393 140 Y HA 0.399 4.949 4.550 -0.000 0.000 0.320 140 Y C -2.972 173.212 175.900 0.473 0.000 1.241 140 Y CA -1.861 56.487 58.100 0.414 0.000 1.122 140 Y CB 2.015 40.594 38.460 0.198 0.000 1.322 140 Y HN 0.543 nan 8.280 nan 0.000 0.441 141 P HA 0.242 nan 4.420 nan 0.000 0.307 141 P C 0.048 177.274 177.300 -0.125 0.000 1.306 141 P CA -0.059 62.547 63.100 -0.824 0.000 0.742 141 P CB 1.132 32.506 31.700 -0.544 0.000 1.349 142 R N -0.843 119.467 120.500 -0.315 0.000 2.235 142 R HA -0.035 4.305 4.340 0.000 0.000 0.213 142 R C 0.040 176.338 176.300 -0.003 0.000 1.059 142 R CA 0.659 56.539 56.100 -0.366 0.000 0.997 142 R CB -0.212 29.592 30.300 -0.826 0.000 0.884 142 R HN 0.435 nan 8.270 nan 0.000 0.462 143 E N 0.472 120.659 120.200 -0.023 0.000 2.299 143 E HA 0.256 4.607 4.350 0.000 0.000 0.272 143 E C -1.051 175.579 176.600 0.049 0.000 1.043 143 E CA 0.210 56.599 56.400 -0.017 0.000 0.895 143 E CB 1.553 31.204 29.700 -0.081 0.000 1.011 143 E HN 0.298 nan 8.360 nan 0.000 0.432 144 A N 3.661 126.496 122.820 0.024 0.000 2.455 144 A HA 0.584 4.904 4.320 0.000 0.000 0.300 144 A C -0.965 176.587 177.584 -0.054 0.000 1.040 144 A CA -0.870 51.142 52.037 -0.041 0.000 0.697 144 A CB 1.317 20.184 19.000 -0.220 0.000 1.265 144 A HN 0.429 nan 8.150 nan 0.000 0.407 145 K N 1.816 122.175 120.400 -0.069 0.000 2.274 145 K HA 0.689 5.009 4.320 0.000 0.000 0.262 145 K C -1.649 174.894 176.600 -0.095 0.000 0.961 145 K CA -0.398 55.853 56.287 -0.061 0.000 0.833 145 K CB 1.646 34.117 32.500 -0.049 0.000 1.102 145 K HN 0.467 nan 8.250 nan 0.000 0.436 146 V N 4.297 124.156 119.914 -0.092 0.000 2.531 146 V HA 0.325 4.445 4.120 0.000 0.000 0.301 146 V C -0.728 175.274 176.094 -0.154 0.000 1.034 146 V CA -0.807 61.397 62.300 -0.160 0.000 0.865 146 V CB 1.731 33.453 31.823 -0.169 0.000 0.995 146 V HN 0.817 nan 8.190 nan 0.000 0.424 147 Q N 2.446 122.117 119.800 -0.216 0.000 2.345 147 Q HA 0.499 4.839 4.340 0.000 0.000 0.268 147 Q C -1.753 174.112 176.000 -0.225 0.000 1.054 147 Q CA -0.595 55.129 55.803 -0.131 0.000 0.835 147 Q CB 2.925 31.622 28.738 -0.070 0.000 1.339 147 Q HN 0.726 nan 8.270 nan 0.000 0.447 148 W N 1.855 123.157 121.300 0.004 0.000 2.529 148 W HA 0.450 5.110 4.660 -0.000 0.000 0.321 148 W C -0.442 176.060 176.519 -0.028 0.000 1.047 148 W CA -0.479 56.871 57.345 0.007 0.000 1.216 148 W CB 1.476 30.955 29.460 0.032 0.000 1.357 148 W HN 0.255 nan 8.180 nan 0.000 0.489 149 K N 2.205 122.732 120.400 0.212 0.000 2.397 149 K HA 0.626 4.946 4.320 0.000 0.000 0.253 149 K C -1.312 175.265 176.600 -0.039 0.000 0.932 149 K CA -0.794 55.524 56.287 0.051 0.000 0.795 149 K CB 2.387 34.881 32.500 -0.011 0.000 1.159 149 K HN 0.158 nan 8.250 nan 0.000 0.424 150 V N 3.461 123.275 119.914 -0.167 0.000 2.444 150 V HA 0.148 4.268 4.120 0.000 0.000 0.294 150 V C -0.523 175.359 176.094 -0.353 0.000 1.022 150 V CA -0.652 61.394 62.300 -0.424 0.000 0.850 150 V CB 1.465 32.962 31.823 -0.544 0.000 0.992 150 V HN 0.875 nan 8.190 nan 0.000 0.426 151 D N 4.533 124.742 120.400 -0.318 0.000 2.701 151 D HA -0.209 4.431 4.640 0.000 0.000 0.235 151 D C 1.058 177.289 176.300 -0.115 0.000 1.155 151 D CA 1.220 55.122 54.000 -0.164 0.000 0.649 151 D CB -0.791 39.968 40.800 -0.069 0.000 1.050 151 D HN 0.809 nan 8.370 nan 0.000 0.425 152 N N -2.729 115.903 118.700 -0.113 0.000 2.900 152 N HA -0.244 4.496 4.740 0.000 0.000 0.240 152 N C 0.068 175.538 175.510 -0.065 0.000 0.953 152 N CA 1.377 54.382 53.050 -0.075 0.000 0.950 152 N CB -1.076 37.379 38.487 -0.053 0.000 1.102 152 N HN 0.591 nan 8.380 nan 0.000 0.593 153 A N 0.682 123.448 122.820 -0.091 0.000 2.362 153 A HA 0.490 4.810 4.320 0.000 0.000 0.276 153 A C 0.400 177.956 177.584 -0.048 0.000 1.153 153 A CA -0.378 51.616 52.037 -0.072 0.000 0.813 153 A CB 0.552 19.492 19.000 -0.101 0.000 1.081 153 A HN 0.261 nan 8.150 nan 0.000 0.507 154 L N 2.576 123.788 121.223 -0.018 0.000 2.410 154 L HA 0.193 4.533 4.340 0.000 0.000 0.273 154 L C -0.046 176.838 176.870 0.024 0.000 1.144 154 L CA 0.516 55.365 54.840 0.015 0.000 0.863 154 L CB 0.550 42.618 42.059 0.016 0.000 1.140 154 L HN 0.640 nan 8.230 nan 0.000 0.463 155 Q N 3.821 123.662 119.800 0.068 0.000 2.349 155 Q HA 0.248 4.588 4.340 0.000 0.000 0.254 155 Q C -0.511 175.535 176.000 0.075 0.000 0.980 155 Q CA 0.088 55.927 55.803 0.059 0.000 0.924 155 Q CB 1.218 30.000 28.738 0.073 0.000 1.209 155 Q HN 0.645 nan 8.270 nan 0.000 0.445 156 S N 0.954 116.680 115.700 0.043 0.000 2.474 156 S HA 0.569 5.039 4.470 0.000 0.000 0.321 156 S C 0.718 175.338 174.600 0.033 0.000 1.080 156 S CA 0.365 58.592 58.200 0.045 0.000 1.106 156 S CB 0.468 63.688 63.200 0.033 0.000 0.984 156 S HN 0.871 nan 8.310 nan 0.000 0.464 157 G N 4.188 113.013 108.800 0.041 0.000 2.141 157 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 157 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 157 G C -0.041 174.868 174.900 0.014 0.000 0.982 157 G CA 0.303 45.420 45.100 0.029 0.000 0.662 157 G HN 1.045 nan 8.290 nan 0.000 0.527 158 N N -0.171 118.530 118.700 0.001 0.000 2.497 158 N HA 0.456 5.196 4.740 0.000 0.000 0.284 158 N C -0.014 175.456 175.510 -0.067 0.000 1.459 158 N CA 0.383 53.416 53.050 -0.029 0.000 0.899 158 N CB 0.381 38.846 38.487 -0.037 0.000 1.316 158 N HN 0.914 nan 8.380 nan 0.000 0.500 159 S N -0.975 114.712 115.700 -0.022 0.000 2.588 159 S HA 0.629 5.099 4.470 0.000 0.000 0.275 159 S C -1.267 173.370 174.600 0.061 0.000 1.130 159 S CA -0.786 57.405 58.200 -0.015 0.000 0.855 159 S CB 2.238 65.445 63.200 0.011 0.000 1.116 159 S HN 0.166 nan 8.310 nan 0.000 0.472 160 Q N 0.565 120.414 119.800 0.082 0.000 2.331 160 Q HA 0.479 4.819 4.340 0.000 0.000 0.272 160 Q C -1.346 174.728 176.000 0.124 0.000 1.062 160 Q CA -0.647 55.208 55.803 0.088 0.000 0.806 160 Q CB 2.738 31.509 28.738 0.054 0.000 1.312 160 Q HN 0.741 nan 8.270 nan 0.000 0.431 161 E N 0.811 121.081 120.200 0.118 0.000 2.222 161 E HA 0.573 4.923 4.350 0.000 0.000 0.272 161 E C -1.012 175.651 176.600 0.104 0.000 0.982 161 E CA -0.537 55.940 56.400 0.127 0.000 0.842 161 E CB 2.123 31.895 29.700 0.120 0.000 1.144 161 E HN 0.309 nan 8.360 nan 0.000 0.397 162 S N 1.224 116.993 115.700 0.114 0.000 2.547 162 S HA 0.516 4.986 4.470 0.000 0.000 0.281 162 S C -1.356 173.318 174.600 0.122 0.000 1.118 162 S CA -0.637 57.623 58.200 0.100 0.000 0.947 162 S CB 1.255 64.505 63.200 0.085 0.000 1.053 162 S HN 0.232 nan 8.310 nan 0.000 0.482 163 V N 3.643 123.625 119.914 0.114 0.000 2.735 163 V HA 0.573 4.693 4.120 0.000 0.000 0.310 163 V C 0.451 176.621 176.094 0.126 0.000 1.061 163 V CA -0.836 61.546 62.300 0.137 0.000 0.913 163 V CB 1.989 33.883 31.823 0.119 0.000 1.005 163 V HN 1.018 nan 8.190 nan 0.000 0.428 164 T N 0.782 115.419 114.554 0.138 0.000 2.868 164 T HA 0.393 4.743 4.350 0.000 0.000 0.292 164 T C -0.001 174.797 174.700 0.164 0.000 1.028 164 T CA -0.706 61.461 62.100 0.112 0.000 1.059 164 T CB 0.869 69.778 68.868 0.068 0.000 0.991 164 T HN 0.601 nan 8.240 nan 0.000 0.531 165 E N 0.984 121.247 120.200 0.105 0.000 2.408 165 E HA 0.014 4.364 4.350 0.000 0.000 0.259 165 E C 0.290 176.882 176.600 -0.013 0.000 1.110 165 E CA -0.154 56.310 56.400 0.106 0.000 0.929 165 E CB 0.487 30.220 29.700 0.054 0.000 0.971 165 E HN 0.729 nan 8.360 nan 0.000 0.438 166 Q N 1.615 121.342 119.800 -0.122 0.000 2.286 166 Q HA -0.092 4.248 4.340 0.000 0.000 0.290 166 Q C -0.589 175.227 176.000 -0.307 0.000 1.049 166 Q CA 0.184 55.659 55.803 -0.548 0.000 0.923 166 Q CB 0.410 28.852 28.738 -0.494 0.000 1.183 166 Q HN 0.322 nan 8.270 nan 0.000 0.383 167 D N 1.259 121.467 120.400 -0.319 0.000 2.424 167 D HA -0.043 4.597 4.640 0.000 0.000 0.244 167 D C 0.861 177.056 176.300 -0.175 0.000 1.134 167 D CA 0.576 54.461 54.000 -0.192 0.000 0.881 167 D CB 0.881 41.581 40.800 -0.166 0.000 1.191 167 D HN 0.599 nan 8.370 nan 0.000 0.445 168 S N 2.922 118.548 115.700 -0.122 0.000 2.481 168 S HA -0.101 4.369 4.470 0.000 0.000 0.231 168 S C 1.254 175.791 174.600 -0.106 0.000 0.996 168 S CA 0.662 58.797 58.200 -0.109 0.000 0.942 168 S CB 0.032 63.189 63.200 -0.072 0.000 0.768 168 S HN 0.483 nan 8.310 nan 0.000 0.520 169 K N 1.320 121.660 120.400 -0.100 0.000 2.216 169 K HA 0.087 4.407 4.320 0.000 0.000 0.207 169 K C 1.421 177.959 176.600 -0.104 0.000 1.041 169 K CA 1.140 57.374 56.287 -0.087 0.000 0.966 169 K CB -0.181 32.281 32.500 -0.064 0.000 0.955 169 K HN 0.556 nan 8.250 nan 0.000 0.468 170 D N 0.052 120.386 120.400 -0.111 0.000 2.339 170 D HA -0.052 4.588 4.640 0.000 0.000 0.217 170 D C 0.126 176.323 176.300 -0.171 0.000 1.050 170 D CA 0.465 54.395 54.000 -0.117 0.000 0.856 170 D CB 0.381 41.132 40.800 -0.083 0.000 0.922 170 D HN 0.074 nan 8.370 nan 0.000 0.518 171 S N -1.453 114.122 115.700 -0.208 0.000 3.641 171 S HA -0.250 4.220 4.470 0.000 0.000 0.346 171 S C 0.321 174.734 174.600 -0.312 0.000 1.074 171 S CA 0.915 58.944 58.200 -0.287 0.000 1.026 171 S CB -3.107 59.903 63.200 -0.317 0.000 0.908 171 S HN 0.809 nan 8.310 nan 0.000 0.479 172 T N -1.875 112.511 114.554 -0.280 0.000 2.938 172 T HA 0.773 5.123 4.350 0.000 0.000 0.285 172 T C -0.254 174.137 174.700 -0.515 0.000 1.028 172 T CA -0.856 61.096 62.100 -0.248 0.000 1.005 172 T CB 0.954 69.760 68.868 -0.104 0.000 1.157 172 T HN 0.376 nan 8.240 nan 0.000 0.550 173 Y N -0.447 119.627 120.300 -0.377 0.000 2.534 173 Y HA 0.675 5.225 4.550 -0.001 0.000 0.329 173 Y C 0.651 176.162 175.900 -0.648 0.000 1.154 173 Y CA -0.783 56.989 58.100 -0.545 0.000 1.192 173 Y CB 2.296 40.306 38.460 -0.751 0.000 1.275 173 Y HN 0.747 nan 8.280 nan 0.000 0.491 174 S N 1.602 117.239 115.700 -0.106 0.000 2.570 174 S HA 0.713 5.184 4.470 0.000 0.000 0.286 174 S C -1.707 173.071 174.600 0.297 0.000 1.099 174 S CA -0.791 57.489 58.200 0.133 0.000 0.913 174 S CB 1.819 65.099 63.200 0.133 0.000 1.085 174 S HN 0.562 nan 8.310 nan 0.000 0.480 175 L N 2.385 123.884 121.223 0.460 0.000 2.431 175 L HA 0.726 5.066 4.340 0.000 0.000 0.266 175 L C -0.766 176.253 176.870 0.250 0.000 0.978 175 L CA -0.266 54.782 54.840 0.347 0.000 0.822 175 L CB 1.924 44.224 42.059 0.402 0.000 1.310 175 L HN 0.789 nan 8.230 nan 0.000 0.409 176 S N 2.256 118.076 115.700 0.200 0.000 2.501 176 S HA 0.736 5.206 4.470 0.000 0.000 0.301 176 S C -0.630 174.094 174.600 0.206 0.000 1.096 176 S CA -0.602 57.717 58.200 0.198 0.000 1.063 176 S CB 1.822 65.119 63.200 0.161 0.000 1.042 176 S HN 0.622 nan 8.310 nan 0.000 0.494 177 S N 1.442 117.303 115.700 0.268 0.000 2.532 177 S HA 0.698 5.168 4.470 0.000 0.000 0.299 177 S C -1.072 173.811 174.600 0.471 0.000 1.105 177 S CA -0.455 57.961 58.200 0.361 0.000 1.018 177 S CB 1.310 64.751 63.200 0.400 0.000 1.021 177 S HN 0.811 nan 8.310 nan 0.000 0.483 178 T N 4.993 119.733 114.554 0.311 0.000 2.864 178 T HA 0.371 4.721 4.350 0.000 0.000 0.299 178 T C -0.820 173.812 174.700 -0.113 0.000 1.011 178 T CA -0.368 61.809 62.100 0.129 0.000 0.975 178 T CB 0.838 69.746 68.868 0.067 0.000 0.962 178 T HN 0.547 nan 8.240 nan 0.000 0.448 179 L N 4.086 125.004 121.223 -0.508 0.000 2.319 179 L HA 0.555 4.895 4.340 0.000 0.000 0.280 179 L C -0.076 176.579 176.870 -0.359 0.000 1.099 179 L CA 0.567 54.974 54.840 -0.722 0.000 0.828 179 L CB 0.791 41.974 42.059 -1.461 0.000 1.150 179 L HN 0.526 nan 8.230 nan 0.000 0.442 180 T N 6.593 121.011 114.554 -0.228 0.000 2.812 180 T HA 0.647 4.997 4.350 0.000 0.000 0.282 180 T C -0.524 174.122 174.700 -0.090 0.000 0.990 180 T CA -0.322 61.694 62.100 -0.139 0.000 0.960 180 T CB 0.754 69.567 68.868 -0.091 0.000 0.948 180 T HN 0.452 nan 8.240 nan 0.000 0.438 181 L N 2.086 123.270 121.223 -0.064 0.000 2.350 181 L HA 0.620 4.960 4.340 0.000 0.000 0.260 181 L C 0.576 177.455 176.870 0.015 0.000 1.015 181 L CA -1.168 53.677 54.840 0.009 0.000 0.821 181 L CB 2.308 44.427 42.059 0.100 0.000 1.370 181 L HN 0.686 nan 8.230 nan 0.000 0.416 182 S N 0.207 115.936 115.700 0.048 0.000 2.585 182 S HA 0.097 4.567 4.470 0.000 0.000 0.273 182 S C 0.911 175.566 174.600 0.092 0.000 1.339 182 S CA -0.281 57.949 58.200 0.049 0.000 1.028 182 S CB 1.215 64.445 63.200 0.049 0.000 0.906 182 S HN 0.769 nan 8.310 nan 0.000 0.528 183 K N 1.884 122.328 120.400 0.073 0.000 2.044 183 K HA -0.211 4.109 4.320 0.000 0.000 0.210 183 K C 2.249 178.945 176.600 0.161 0.000 1.049 183 K CA 1.641 58.000 56.287 0.119 0.000 0.927 183 K CB -1.004 31.540 32.500 0.073 0.000 0.713 183 K HN 0.811 nan 8.250 nan 0.000 0.443 184 A N 1.684 124.566 122.820 0.104 0.000 1.859 184 A HA -0.254 4.066 4.320 0.000 0.000 0.217 184 A C 1.825 179.475 177.584 0.110 0.000 1.198 184 A CA 2.298 54.386 52.037 0.086 0.000 0.629 184 A CB -0.925 18.109 19.000 0.057 0.000 0.830 184 A HN 0.467 nan 8.150 nan 0.000 0.446 185 D N -1.909 118.577 120.400 0.143 0.000 2.123 185 D HA -0.168 4.472 4.640 0.000 0.000 0.196 185 D C 1.699 178.194 176.300 0.324 0.000 0.992 185 D CA 1.630 55.753 54.000 0.205 0.000 0.833 185 D CB -0.513 40.408 40.800 0.201 0.000 0.954 185 D HN 0.580 nan 8.370 nan 0.000 0.455 186 Y N 1.682 122.094 120.300 0.187 0.000 2.207 186 Y HA -0.183 4.367 4.550 0.000 0.000 0.287 186 Y C 1.805 177.846 175.900 0.236 0.000 1.156 186 Y CA 1.569 59.811 58.100 0.237 0.000 1.182 186 Y CB -0.092 38.419 38.460 0.086 0.000 0.979 186 Y HN 0.031 nan 8.280 nan 0.000 0.521 187 E N -0.474 119.765 120.200 0.065 0.000 2.435 187 E HA -0.088 4.263 4.350 0.000 0.000 0.195 187 E C 1.633 178.167 176.600 -0.110 0.000 1.029 187 E CA 0.364 56.722 56.400 -0.070 0.000 0.865 187 E CB 0.039 29.749 29.700 0.017 0.000 0.833 187 E HN 0.478 nan 8.360 nan 0.000 0.510 188 K N 0.154 120.461 120.400 -0.155 0.000 2.486 188 K HA 0.024 4.344 4.320 0.000 0.000 0.194 188 K C 0.263 176.493 176.600 -0.616 0.000 1.033 188 K CA 0.526 56.577 56.287 -0.394 0.000 1.004 188 K CB 0.206 32.396 32.500 -0.517 0.000 0.798 188 K HN 0.140 nan 8.250 nan 0.000 0.495 189 H N -0.798 118.243 119.070 -0.047 0.000 2.747 189 H HA 0.178 4.734 4.556 0.000 0.000 0.371 189 H C 0.306 175.591 175.328 -0.071 0.000 1.161 189 H CA -0.565 55.427 56.048 -0.093 0.000 1.167 189 H CB 2.328 31.981 29.762 -0.182 0.000 1.732 189 H HN -0.177 nan 8.280 nan 0.000 0.544 190 K N 1.006 121.410 120.400 0.005 0.000 2.216 190 K HA 0.172 4.492 4.320 0.000 0.000 0.207 190 K C -0.099 176.479 176.600 -0.037 0.000 1.041 190 K CA 0.374 56.665 56.287 0.007 0.000 0.966 190 K CB 0.609 33.103 32.500 -0.010 0.000 0.955 190 K HN 0.200 nan 8.250 nan 0.000 0.468 191 V N 2.681 122.473 119.914 -0.203 0.000 2.364 191 V HA 0.234 4.354 4.120 0.000 0.000 0.272 191 V C -1.186 174.619 176.094 -0.482 0.000 1.036 191 V CA -0.544 61.613 62.300 -0.238 0.000 0.880 191 V CB 0.633 32.363 31.823 -0.155 0.000 0.991 191 V HN 0.151 nan 8.190 nan 0.000 0.460 192 Y N 3.158 123.202 120.300 -0.427 0.000 2.328 192 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 192 Y C 0.344 176.121 175.900 -0.205 0.000 0.966 192 Y CA -0.460 57.418 58.100 -0.370 0.000 1.136 192 Y CB 1.974 40.009 38.460 -0.708 0.000 1.170 192 Y HN 0.696 nan 8.280 nan 0.000 0.470 193 A N 2.381 125.271 122.820 0.117 0.000 2.427 193 A HA 0.699 5.019 4.320 0.000 0.000 0.298 193 A C -0.973 176.601 177.584 -0.017 0.000 1.036 193 A CA -0.788 51.279 52.037 0.051 0.000 0.701 193 A CB 0.317 19.299 19.000 -0.029 0.000 1.250 193 A HN 0.928 nan 8.150 nan 0.000 0.412 194 c N 1.063 119.505 118.600 -0.263 0.000 2.382 194 c HA 0.861 5.431 4.570 0.000 0.000 0.327 194 c C -0.249 173.634 174.090 -0.345 0.000 1.250 194 c CA -0.625 55.342 56.329 -0.604 0.000 1.707 194 c CB 0.525 42.296 42.510 -1.231 0.000 2.272 194 c HN 0.971 nan 8.230 nan 0.000 0.506 195 E N 2.094 122.113 120.200 -0.301 0.000 2.183 195 E HA 0.674 5.024 4.350 0.000 0.000 0.271 195 E C -1.381 175.098 176.600 -0.201 0.000 0.919 195 E CA -0.518 55.764 56.400 -0.198 0.000 0.781 195 E CB 1.827 31.448 29.700 -0.133 0.000 1.140 195 E HN 0.729 nan 8.360 nan 0.000 0.402 196 V N 3.679 123.492 119.914 -0.169 0.000 2.487 196 V HA 0.347 4.467 4.120 0.000 0.000 0.298 196 V C -0.378 175.648 176.094 -0.113 0.000 1.028 196 V CA -0.620 61.582 62.300 -0.164 0.000 0.860 196 V CB 1.976 33.682 31.823 -0.194 0.000 0.991 196 V HN 0.745 nan 8.190 nan 0.000 0.427 197 T N 4.870 119.369 114.554 -0.092 0.000 2.797 197 T HA 0.607 4.957 4.350 0.000 0.000 0.279 197 T C -0.840 173.859 174.700 -0.002 0.000 0.991 197 T CA -0.314 61.756 62.100 -0.049 0.000 0.979 197 T CB 0.725 69.562 68.868 -0.052 0.000 0.943 197 T HN 0.791 nan 8.240 nan 0.000 0.444 198 H N 1.403 120.409 119.070 -0.106 0.000 3.042 198 H HA 0.196 4.752 4.556 -0.000 0.000 0.346 198 H C 0.497 175.796 175.328 -0.049 0.000 1.294 198 H CA -0.462 55.527 56.048 -0.099 0.000 1.141 198 H CB 1.953 31.626 29.762 -0.147 0.000 1.872 198 H HN 0.670 nan 8.280 nan 0.000 0.541 199 Q N 1.950 121.405 119.800 -0.575 0.000 2.181 199 Q HA -0.065 4.275 4.340 0.000 0.000 0.205 199 Q C 1.174 177.153 176.000 -0.034 0.000 0.980 199 Q CA 2.026 57.655 55.803 -0.291 0.000 0.862 199 Q CB -0.246 28.271 28.738 -0.367 0.000 0.905 199 Q HN 0.744 nan 8.270 nan 0.000 0.429 200 G N 0.024 108.954 108.800 0.216 0.000 3.233 200 G HA2 0.236 4.196 3.960 0.000 0.000 0.227 200 G HA3 0.236 4.196 3.960 0.000 0.000 0.227 200 G C -0.054 174.937 174.900 0.152 0.000 1.175 200 G CA -0.316 44.924 45.100 0.234 0.000 0.781 200 G HN 0.134 nan 8.290 nan 0.000 0.542 201 L N 0.398 121.693 121.223 0.118 0.000 2.329 201 L HA 0.304 4.644 4.340 0.000 0.000 0.279 201 L C 1.240 178.123 176.870 0.021 0.000 1.014 201 L CA -0.709 54.159 54.840 0.048 0.000 0.814 201 L CB 1.997 44.071 42.059 0.025 0.000 1.257 201 L HN 0.005 nan 8.230 nan 0.000 0.424 202 S N 0.852 116.558 115.700 0.009 0.000 2.348 202 S HA -0.082 4.388 4.470 0.000 0.000 0.221 202 S C 0.742 175.337 174.600 -0.008 0.000 1.033 202 S CA 1.244 59.444 58.200 0.001 0.000 1.010 202 S CB -0.023 63.175 63.200 -0.002 0.000 0.891 202 S HN 0.819 nan 8.310 nan 0.000 0.442 203 S N 0.695 116.387 115.700 -0.014 0.000 2.599 203 S HA 0.637 5.107 4.470 0.000 0.000 0.294 203 S C -3.378 171.205 174.600 -0.029 0.000 1.094 203 S CA -1.944 56.244 58.200 -0.021 0.000 0.931 203 S CB 1.181 64.367 63.200 -0.023 0.000 1.093 203 S HN -0.107 nan 8.310 nan 0.000 0.488 204 P HA 0.182 nan 4.420 nan 0.000 0.262 204 P C -1.001 176.262 177.300 -0.061 0.000 1.182 204 P CA -0.185 62.885 63.100 -0.051 0.000 0.761 204 P CB 0.306 31.974 31.700 -0.053 0.000 0.795 205 V N 4.479 124.345 119.914 -0.079 0.000 2.439 205 V HA 0.248 4.368 4.120 0.000 0.000 0.282 205 V C 0.464 176.494 176.094 -0.106 0.000 1.039 205 V CA 0.062 62.309 62.300 -0.089 0.000 0.913 205 V CB 1.496 33.257 31.823 -0.103 0.000 0.983 205 V HN 0.507 nan 8.190 nan 0.000 0.460 206 T N 5.241 119.740 114.554 -0.090 0.000 2.771 206 T HA 0.484 4.834 4.350 0.000 0.000 0.281 206 T C -0.387 174.264 174.700 -0.082 0.000 0.982 206 T CA -0.584 61.460 62.100 -0.092 0.000 0.978 206 T CB 1.174 70.000 68.868 -0.071 0.000 0.930 206 T HN 0.472 nan 8.240 nan 0.000 0.447 207 K N 2.605 122.952 120.400 -0.088 0.000 2.450 207 K HA 0.622 4.942 4.320 0.000 0.000 0.257 207 K C -0.676 175.934 176.600 0.017 0.000 0.953 207 K CA -0.494 55.763 56.287 -0.051 0.000 0.844 207 K CB 0.928 33.377 32.500 -0.086 0.000 1.103 207 K HN 0.731 nan 8.250 nan 0.000 0.429 208 S N 2.246 117.985 115.700 0.065 0.000 2.651 208 S HA 0.870 5.340 4.470 0.000 0.000 0.279 208 S C -1.009 173.729 174.600 0.231 0.000 1.148 208 S CA -0.903 57.361 58.200 0.107 0.000 0.837 208 S CB 0.973 64.178 63.200 0.010 0.000 1.138 208 S HN 0.465 nan 8.310 nan 0.000 0.478 209 F N -1.045 118.990 119.950 0.141 0.000 2.631 209 F HA 0.659 5.186 4.527 -0.000 0.000 0.308 209 F C -1.351 174.554 175.800 0.176 0.000 1.097 209 F CA -1.088 56.993 58.000 0.134 0.000 0.952 209 F CB 1.043 40.121 39.000 0.129 0.000 1.307 209 F HN 0.481 nan 8.300 nan 0.000 0.450 210 N N 2.676 121.543 118.700 0.278 0.000 2.419 210 N HA 0.220 4.960 4.740 0.000 0.000 0.264 210 N C -0.514 175.208 175.510 0.352 0.000 1.031 210 N CA -0.512 52.654 53.050 0.194 0.000 0.951 210 N CB 1.698 40.261 38.487 0.126 0.000 1.101 210 N HN 0.746 nan 8.380 nan 0.000 0.488 211 R N 1.019 121.710 120.500 0.318 0.000 2.638 211 R HA 0.041 4.381 4.340 0.000 0.000 0.268 211 R C 0.932 177.344 176.300 0.186 0.000 1.006 211 R CA 1.091 57.382 56.100 0.318 0.000 1.088 211 R CB 0.021 30.362 30.300 0.068 0.000 0.950 211 R HN 0.812 nan 8.270 nan 0.000 0.419 212 G N 2.895 111.800 108.800 0.176 0.000 2.203 212 G HA2 -0.347 3.613 3.960 0.000 0.000 0.263 212 G HA3 -0.347 3.613 3.960 0.000 0.000 0.263 212 G C -0.130 174.828 174.900 0.097 0.000 1.012 212 G CA 0.698 45.864 45.100 0.109 0.000 0.749 212 G HN 0.720 nan 8.290 nan 0.000 0.512 213 E N -0.167 120.107 120.200 0.123 0.000 2.089 213 E HA 0.570 4.920 4.350 0.000 0.000 0.284 213 E C 0.402 177.047 176.600 0.074 0.000 1.023 213 E CA -0.546 55.912 56.400 0.096 0.000 0.819 213 E CB 0.209 29.980 29.700 0.117 0.000 1.076 213 E HN 0.273 nan 8.360 nan 0.000 0.396 214 C N 0.000 119.333 119.300 0.055 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568