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 1on0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIXLTPXQTE EFRSYLTYTT KHYAEEKVKA GTWLPEDAQL LSKQVFTDLL DATA SEQUENCE PRGLETPHHH LWSLKLNEKD IVGWLWIHAE PEHPQQEAFI YDFGLYEPYR DATA SEQUENCE GKGYAKQALA ALDQAARSXG IRKLSLHVFA HNQTARKLYE QTGFQETDVV DATA SEQUENCE XSKKLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.665 174.700 -0.058 0.000 1.109 2 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 2 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 6 T N 0.505 115.141 114.554 0.136 0.000 2.881 6 T HA 0.809 5.159 4.350 -0.001 0.000 0.290 6 T C -2.733 172.227 174.700 0.433 0.000 1.000 6 T CA -1.919 60.318 62.100 0.229 0.000 0.978 6 T CB 2.469 71.408 68.868 0.118 0.000 0.997 6 T HN 0.309 nan 8.240 nan 0.000 0.443 10 T N -1.385 113.200 114.554 0.052 0.000 2.580 10 T HA -0.233 4.116 4.350 -0.001 0.000 0.265 10 T C 1.247 176.023 174.700 0.127 0.000 1.063 10 T CA 1.958 64.105 62.100 0.078 0.000 1.170 10 T CB -0.252 68.642 68.868 0.044 0.000 0.863 10 T HN 0.483 nan 8.240 nan 0.000 0.418 11 E N 1.421 121.672 120.200 0.086 0.000 2.072 11 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 11 E C 2.363 179.017 176.600 0.091 0.000 0.985 11 E CA 1.233 57.677 56.400 0.073 0.000 0.801 11 E CB -0.443 29.284 29.700 0.045 0.000 0.750 11 E HN 0.754 nan 8.360 nan 0.000 0.452 12 E N 0.048 120.314 120.200 0.109 0.000 2.118 12 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 12 E C 1.871 178.586 176.600 0.191 0.000 0.992 12 E CA 0.868 57.346 56.400 0.131 0.000 0.804 12 E CB -0.260 29.517 29.700 0.129 0.000 0.741 12 E HN 0.153 nan 8.360 nan 0.000 0.458 13 F N 1.946 121.924 119.950 0.048 0.000 2.084 13 F HA -0.136 4.391 4.527 -0.001 0.000 0.296 13 F C 2.208 178.046 175.800 0.062 0.000 1.111 13 F CA 1.486 59.523 58.000 0.061 0.000 1.224 13 F CB -0.078 38.913 39.000 -0.013 0.000 0.991 13 F HN -0.204 nan 8.300 nan 0.000 0.471 14 R N -0.001 120.447 120.500 -0.086 0.000 2.096 14 R HA -0.166 4.174 4.340 -0.001 0.000 0.240 14 R C 2.384 178.563 176.300 -0.202 0.000 1.139 14 R CA 1.751 57.718 56.100 -0.221 0.000 0.952 14 R CB -1.163 29.110 30.300 -0.046 0.000 0.854 14 R HN 0.289 nan 8.270 nan 0.000 0.436 15 S N 0.421 116.079 115.700 -0.070 0.000 2.368 15 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 15 S C 1.670 176.247 174.600 -0.037 0.000 1.030 15 S CA 1.347 59.532 58.200 -0.026 0.000 0.999 15 S CB -0.424 62.795 63.200 0.031 0.000 0.844 15 S HN 0.405 nan 8.310 nan 0.000 0.459 16 Y N 2.107 122.304 120.300 -0.171 0.000 2.224 16 Y HA -0.070 4.480 4.550 -0.001 0.000 0.289 16 Y C 1.992 177.678 175.900 -0.358 0.000 1.146 16 Y CA 1.233 59.178 58.100 -0.260 0.000 1.182 16 Y CB -0.547 37.780 38.460 -0.223 0.000 0.983 16 Y HN 0.233 nan 8.280 nan 0.000 0.524 17 L N -0.791 119.982 121.223 -0.750 0.000 2.017 17 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 17 L C 2.162 178.703 176.870 -0.547 0.000 1.073 17 L CA 2.288 56.622 54.840 -0.844 0.000 0.745 17 L CB -0.763 40.797 42.059 -0.832 0.000 0.894 17 L HN 0.226 nan 8.230 nan 0.000 0.432 18 T N -1.084 113.267 114.554 -0.338 0.000 2.788 18 T HA -0.241 4.109 4.350 -0.001 0.000 0.268 18 T C 1.481 176.082 174.700 -0.165 0.000 1.044 18 T CA 1.726 63.706 62.100 -0.200 0.000 1.139 18 T CB -0.428 68.368 68.868 -0.120 0.000 0.867 18 T HN 0.435 nan 8.240 nan 0.000 0.454 19 Y N 1.549 121.657 120.300 -0.321 0.000 2.084 19 Y HA -0.152 4.398 4.550 -0.001 0.000 0.279 19 Y C 3.003 178.701 175.900 -0.336 0.000 1.119 19 Y CA 1.872 59.802 58.100 -0.284 0.000 1.101 19 Y CB -0.980 37.312 38.460 -0.279 0.000 0.989 19 Y HN 0.104 nan 8.280 nan 0.000 0.484 20 T N -1.051 113.346 114.554 -0.261 0.000 2.803 20 T HA -0.170 4.180 4.350 -0.001 0.000 0.269 20 T C 1.793 176.318 174.700 -0.292 0.000 1.052 20 T CA 2.132 64.046 62.100 -0.311 0.000 1.136 20 T CB -0.574 67.818 68.868 -0.794 0.000 0.864 20 T HN 0.524 nan 8.240 nan 0.000 0.467 21 T N 1.858 116.151 114.554 -0.435 0.000 2.674 21 T HA -0.106 4.244 4.350 -0.001 0.000 0.265 21 T C 1.913 176.692 174.700 0.132 0.000 1.039 21 T CA 1.869 63.881 62.100 -0.146 0.000 1.150 21 T CB -0.252 68.537 68.868 -0.130 0.000 0.864 21 T HN 0.712 nan 8.240 nan 0.000 0.427 22 K N 0.497 120.917 120.400 0.033 0.000 2.097 22 K HA -0.132 4.188 4.320 -0.001 0.000 0.205 22 K C 2.217 178.894 176.600 0.128 0.000 1.050 22 K CA 1.421 57.745 56.287 0.062 0.000 0.938 22 K CB -0.510 31.970 32.500 -0.032 0.000 0.718 22 K HN 0.489 nan 8.250 nan 0.000 0.442 23 H N -0.541 118.536 119.070 0.013 0.000 2.293 23 H HA -0.197 4.359 4.556 -0.001 0.000 0.300 23 H C 1.955 177.382 175.328 0.165 0.000 1.082 23 H CA 1.829 57.911 56.048 0.057 0.000 1.308 23 H CB -0.139 29.681 29.762 0.097 0.000 1.375 23 H HN 0.322 nan 8.280 nan 0.000 0.495 24 Y N 1.213 121.601 120.300 0.147 0.000 2.102 24 Y HA -0.333 4.217 4.550 -0.001 0.000 0.280 24 Y C 2.706 178.671 175.900 0.109 0.000 1.178 24 Y CA 2.010 60.230 58.100 0.200 0.000 1.146 24 Y CB -0.775 38.073 38.460 0.646 0.000 0.968 24 Y HN 0.339 nan 8.280 nan 0.000 0.504 25 A N -0.043 122.980 122.820 0.338 0.000 1.883 25 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 25 A C 2.275 179.899 177.584 0.066 0.000 1.186 25 A CA 2.048 54.274 52.037 0.315 0.000 0.624 25 A CB -1.016 18.172 19.000 0.314 0.000 0.822 25 A HN 0.655 nan 8.150 nan 0.000 0.444 26 E N -0.482 119.707 120.200 -0.018 0.000 2.110 26 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 26 E C 1.780 178.218 176.600 -0.270 0.000 0.988 26 E CA 1.169 57.513 56.400 -0.095 0.000 0.804 26 E CB -0.096 29.579 29.700 -0.041 0.000 0.745 26 E HN 0.632 nan 8.360 nan 0.000 0.458 27 E N 0.387 120.291 120.200 -0.493 0.000 2.150 27 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 27 E C 1.974 178.050 176.600 -0.873 0.000 0.985 27 E CA 0.592 56.489 56.400 -0.839 0.000 0.814 27 E CB 0.041 28.914 29.700 -1.379 0.000 0.752 27 E HN 0.124 nan 8.360 nan 0.000 0.466 28 K N 0.702 120.698 120.400 -0.672 0.000 2.217 28 K HA -0.014 4.306 4.320 -0.001 0.000 0.202 28 K C 2.164 178.637 176.600 -0.213 0.000 1.051 28 K CA 0.318 56.301 56.287 -0.506 0.000 0.952 28 K CB -0.130 31.843 32.500 -0.879 0.000 0.736 28 K HN 0.020 nan 8.250 nan 0.000 0.453 29 V N 1.371 121.207 119.914 -0.131 0.000 2.379 29 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 29 V C 2.115 178.149 176.094 -0.100 0.000 1.044 29 V CA 1.500 63.774 62.300 -0.042 0.000 1.036 29 V CB -0.287 31.527 31.823 -0.015 0.000 0.664 29 V HN 0.278 nan 8.190 nan 0.000 0.453 30 K N 0.672 120.946 120.400 -0.209 0.000 2.097 30 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 30 K C 2.158 178.653 176.600 -0.176 0.000 1.049 30 K CA 1.505 57.615 56.287 -0.296 0.000 0.933 30 K CB -0.388 31.724 32.500 -0.646 0.000 0.717 30 K HN 0.463 nan 8.250 nan 0.000 0.442 31 A N 0.389 123.181 122.820 -0.047 0.000 2.119 31 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 31 A C 1.603 179.228 177.584 0.068 0.000 1.153 31 A CA 1.193 53.324 52.037 0.157 0.000 0.692 31 A CB -0.501 18.682 19.000 0.305 0.000 0.799 31 A HN 0.458 nan 8.150 nan 0.000 0.458 32 G N -2.335 106.474 108.800 0.014 0.000 2.159 32 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.256 32 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.256 32 G C 0.869 175.797 174.900 0.046 0.000 0.977 32 G CA 1.127 46.244 45.100 0.029 0.000 0.652 32 G HN 0.518 nan 8.290 nan 0.000 0.531 33 T N -1.028 113.538 114.554 0.020 0.000 2.814 33 T HA 0.147 4.497 4.350 -0.001 0.000 0.254 33 T C 1.027 175.838 174.700 0.184 0.000 1.037 33 T CA 1.228 63.340 62.100 0.020 0.000 1.143 33 T CB 0.131 68.909 68.868 -0.150 0.000 0.866 33 T HN 0.376 nan 8.240 nan 0.000 0.431 34 W N 0.734 122.049 121.300 0.024 0.000 2.485 34 W HA 0.618 5.278 4.660 -0.001 0.000 0.364 34 W C -0.468 176.054 176.519 0.004 0.000 1.171 34 W CA -1.819 55.535 57.345 0.016 0.000 1.304 34 W CB 0.151 29.621 29.460 0.016 0.000 1.335 34 W HN -0.049 nan 8.180 nan 0.000 0.643 35 L N 2.556 123.919 121.223 0.234 0.000 2.322 35 L HA 0.251 4.591 4.340 -0.001 0.000 0.279 35 L C -1.240 175.687 176.870 0.094 0.000 1.036 35 L CA -2.274 52.636 54.840 0.117 0.000 0.807 35 L CB 0.592 42.688 42.059 0.062 0.000 1.226 35 L HN 0.004 nan 8.230 nan 0.000 0.433 36 P HA -0.230 nan 4.420 nan 0.000 0.216 36 P C 1.060 178.377 177.300 0.029 0.000 1.167 36 P CA 1.484 64.611 63.100 0.045 0.000 0.914 36 P CB 0.169 31.884 31.700 0.025 0.000 0.793 37 E N -1.096 119.112 120.200 0.013 0.000 2.515 37 E HA -0.140 4.209 4.350 -0.001 0.000 0.201 37 E C 0.332 176.919 176.600 -0.021 0.000 1.071 37 E CA 1.063 57.461 56.400 -0.003 0.000 0.880 37 E CB -0.697 28.999 29.700 -0.007 0.000 0.828 37 E HN 0.334 nan 8.360 nan 0.000 0.540 38 D N 0.533 120.918 120.400 -0.025 0.000 2.482 38 D HA 0.209 4.849 4.640 -0.001 0.000 0.251 38 D C 1.794 178.021 176.300 -0.120 0.000 1.073 38 D CA 1.075 55.019 54.000 -0.093 0.000 0.892 38 D CB -0.271 40.452 40.800 -0.130 0.000 1.202 38 D HN 0.175 nan 8.370 nan 0.000 0.496 39 A N 1.915 124.742 122.820 0.011 0.000 1.882 39 A HA -0.324 3.995 4.320 -0.001 0.000 0.220 39 A C 2.057 179.700 177.584 0.099 0.000 1.253 39 A CA 1.996 54.127 52.037 0.156 0.000 0.664 39 A CB -0.735 18.401 19.000 0.225 0.000 0.838 39 A HN 0.134 nan 8.150 nan 0.000 0.460 40 Q N -0.775 119.064 119.800 0.066 0.000 2.029 40 Q HA -0.228 4.112 4.340 -0.001 0.000 0.209 40 Q C 2.301 178.315 176.000 0.024 0.000 0.999 40 Q CA 1.827 57.666 55.803 0.060 0.000 0.857 40 Q CB -0.771 27.983 28.738 0.027 0.000 0.926 40 Q HN 0.759 nan 8.270 nan 0.000 0.415 41 L N 0.334 121.532 121.223 -0.041 0.000 1.994 41 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 41 L C 2.433 179.229 176.870 -0.124 0.000 1.071 41 L CA 0.988 55.786 54.840 -0.070 0.000 0.745 41 L CB -0.312 41.696 42.059 -0.087 0.000 0.892 41 L HN 0.177 nan 8.230 nan 0.000 0.431 42 L N -0.811 120.244 121.223 -0.281 0.000 2.043 42 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 42 L C 2.822 179.545 176.870 -0.245 0.000 1.075 42 L CA 1.605 56.152 54.840 -0.487 0.000 0.752 42 L CB -0.783 40.515 42.059 -1.268 0.000 0.891 42 L HN 0.380 nan 8.230 nan 0.000 0.432 43 S N -0.141 115.562 115.700 0.005 0.000 2.351 43 S HA -0.255 4.214 4.470 -0.001 0.000 0.220 43 S C 2.019 176.786 174.600 0.279 0.000 1.035 43 S CA 1.808 60.234 58.200 0.376 0.000 1.031 43 S CB -0.044 63.508 63.200 0.586 0.000 0.928 43 S HN 0.200 nan 8.310 nan 0.000 0.433 44 K N 0.996 121.514 120.400 0.196 0.000 2.034 44 K HA -0.177 4.143 4.320 -0.001 0.000 0.214 44 K C 2.448 179.110 176.600 0.102 0.000 1.051 44 K CA 2.072 58.451 56.287 0.153 0.000 0.931 44 K CB -0.470 32.066 32.500 0.061 0.000 0.715 44 K HN 0.471 nan 8.250 nan 0.000 0.446 45 Q N -0.278 119.536 119.800 0.023 0.000 2.096 45 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 45 Q C 1.935 177.915 176.000 -0.034 0.000 0.982 45 Q CA 1.640 57.435 55.803 -0.014 0.000 0.850 45 Q CB 0.033 28.741 28.738 -0.052 0.000 0.901 45 Q HN 0.156 nan 8.270 nan 0.000 0.422 46 V N 0.132 119.999 119.914 -0.079 0.000 2.287 46 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 46 V C 1.818 177.749 176.094 -0.271 0.000 1.053 46 V CA 1.808 63.983 62.300 -0.207 0.000 1.027 46 V CB -0.525 31.093 31.823 -0.340 0.000 0.646 46 V HN 0.354 nan 8.190 nan 0.000 0.447 47 F N 0.158 120.106 119.950 -0.003 0.000 2.325 47 F HA -0.070 4.457 4.527 -0.001 0.000 0.299 47 F C 2.460 178.242 175.800 -0.030 0.000 1.090 47 F CA 1.421 59.421 58.000 -0.000 0.000 1.392 47 F CB -1.107 37.886 39.000 -0.012 0.000 1.053 47 F HN 0.090 nan 8.300 nan 0.000 0.521 48 T N -1.129 113.491 114.554 0.110 0.000 2.851 48 T HA -0.161 4.189 4.350 -0.001 0.000 0.262 48 T C 1.558 176.264 174.700 0.010 0.000 1.043 48 T CA 1.517 63.646 62.100 0.048 0.000 1.140 48 T CB -0.276 68.608 68.868 0.028 0.000 0.872 48 T HN 0.128 nan 8.240 nan 0.000 0.446 49 D N 0.876 121.271 120.400 -0.009 0.000 2.144 49 D HA 0.013 4.653 4.640 -0.001 0.000 0.200 49 D C 1.958 178.236 176.300 -0.036 0.000 0.978 49 D CA 0.693 54.679 54.000 -0.024 0.000 0.833 49 D CB -0.262 40.519 40.800 -0.033 0.000 0.961 49 D HN 0.258 nan 8.370 nan 0.000 0.470 50 L N -0.811 120.382 121.223 -0.050 0.000 2.156 50 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 50 L C 0.487 177.251 176.870 -0.177 0.000 1.095 50 L CA 0.469 55.256 54.840 -0.089 0.000 0.770 50 L CB 0.242 42.263 42.059 -0.064 0.000 0.914 50 L HN 0.066 nan 8.230 nan 0.000 0.439 51 L N -0.658 120.500 121.223 -0.110 0.000 2.732 51 L HA 0.277 4.616 4.340 -0.001 0.000 0.246 51 L C -1.659 175.170 176.870 -0.068 0.000 1.407 51 L CA -1.202 53.541 54.840 -0.161 0.000 0.861 51 L CB 0.431 42.398 42.059 -0.154 0.000 1.161 51 L HN -0.187 nan 8.230 nan 0.000 0.510 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 0.731 178.009 177.300 -0.037 0.000 1.153 52 P CA 1.520 64.600 63.100 -0.033 0.000 0.858 52 P CB 0.184 31.867 31.700 -0.028 0.000 0.789 53 R N -1.061 119.399 120.500 -0.067 0.000 2.609 53 R HA 0.352 4.691 4.340 -0.001 0.000 0.326 53 R C 1.280 177.500 176.300 -0.134 0.000 1.090 53 R CA 0.228 56.279 56.100 -0.082 0.000 1.072 53 R CB -0.233 30.014 30.300 -0.088 0.000 1.330 53 R HN 0.121 nan 8.270 nan 0.000 0.572 54 G N 1.678 110.416 108.800 -0.104 0.000 2.634 54 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.309 54 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.309 54 G C 0.815 175.375 174.900 -0.568 0.000 1.265 54 G CA 0.377 45.349 45.100 -0.214 0.000 0.998 54 G HN 0.279 nan 8.290 nan 0.000 0.551 55 L N 0.661 121.358 121.223 -0.877 0.000 2.265 55 L HA 0.023 4.363 4.340 -0.001 0.000 0.215 55 L C 2.697 179.334 176.870 -0.388 0.000 1.117 55 L CA 1.723 56.145 54.840 -0.698 0.000 0.782 55 L CB -0.433 41.228 42.059 -0.663 0.000 0.914 55 L HN 0.636 nan 8.230 nan 0.000 0.441 56 E N -0.502 119.522 120.200 -0.293 0.000 2.427 56 E HA -0.049 4.301 4.350 -0.001 0.000 0.196 56 E C 0.306 176.802 176.600 -0.173 0.000 1.028 56 E CA 0.096 56.379 56.400 -0.196 0.000 0.864 56 E CB 0.156 29.770 29.700 -0.144 0.000 0.813 56 E HN 0.327 nan 8.360 nan 0.000 0.514 57 T N 4.620 119.063 114.554 -0.185 0.000 2.758 57 T HA 0.019 4.368 4.350 -0.001 0.000 0.281 57 T C -2.210 172.446 174.700 -0.074 0.000 0.963 57 T CA -0.886 61.145 62.100 -0.116 0.000 1.201 57 T CB 0.378 69.153 68.868 -0.154 0.000 0.906 57 T HN 0.105 nan 8.240 nan 0.000 0.528 58 P HA -0.024 nan 4.420 nan 0.000 0.267 58 P C 0.333 177.437 177.300 -0.326 0.000 1.200 58 P CA 0.120 63.010 63.100 -0.351 0.000 0.772 58 P CB 0.379 31.758 31.700 -0.536 0.000 0.855 59 H N -2.279 116.778 119.070 -0.021 0.000 3.898 59 H HA -0.152 4.403 4.556 -0.001 0.000 0.171 59 H C 0.312 175.556 175.328 -0.140 0.000 0.920 59 H CA 1.141 57.154 56.048 -0.059 0.000 1.238 59 H CB -2.344 27.410 29.762 -0.012 0.000 0.997 59 H HN 0.679 nan 8.280 nan 0.000 0.380 60 H N 1.031 120.091 119.070 -0.016 0.000 2.489 60 H HA 0.404 4.959 4.556 -0.001 0.000 0.322 60 H C 0.017 175.101 175.328 -0.407 0.000 1.091 60 H CA -0.167 55.934 56.048 0.087 0.000 1.291 60 H CB 0.742 30.587 29.762 0.139 0.000 1.436 60 H HN 0.312 nan 8.280 nan 0.000 0.480 61 H N 2.883 121.998 119.070 0.075 0.000 2.800 61 H HA 0.267 4.822 4.556 -0.001 0.000 0.322 61 H C -0.738 174.283 175.328 -0.512 0.000 0.979 61 H CA -0.601 55.190 56.048 -0.429 0.000 1.277 61 H CB 0.949 30.233 29.762 -0.797 0.000 1.484 61 H HN 0.273 nan 8.280 nan 0.000 0.512 62 L N 3.611 124.552 121.223 -0.469 0.000 2.298 62 L HA 0.339 4.678 4.340 -0.001 0.000 0.284 62 L C -0.918 175.799 176.870 -0.255 0.000 1.013 62 L CA -0.381 54.289 54.840 -0.283 0.000 0.824 62 L CB 0.615 42.506 42.059 -0.280 0.000 1.221 62 L HN 0.546 nan 8.230 nan 0.000 0.418 63 W N 1.358 122.730 121.300 0.120 0.000 2.706 63 W HA 0.557 5.217 4.660 -0.000 0.000 0.346 63 W C -0.022 176.539 176.519 0.069 0.000 1.071 63 W CA -0.909 56.489 57.345 0.089 0.000 1.206 63 W CB 2.212 31.734 29.460 0.104 0.000 1.413 63 W HN 0.421 nan 8.180 nan 0.000 0.542 64 S N 2.051 117.934 115.700 0.305 0.000 2.448 64 S HA 0.547 5.017 4.470 -0.001 0.000 0.320 64 S C -0.627 174.058 174.600 0.142 0.000 1.071 64 S CA -0.700 57.621 58.200 0.202 0.000 1.113 64 S CB 0.348 63.646 63.200 0.162 0.000 0.972 64 S HN 0.360 nan 8.310 nan 0.000 0.465 65 L N 3.927 125.204 121.223 0.089 0.000 2.500 65 L HA 0.285 4.625 4.340 -0.001 0.000 0.272 65 L C 0.494 177.326 176.870 -0.064 0.000 1.149 65 L CA 0.163 55.001 54.840 -0.005 0.000 0.897 65 L CB -0.059 41.968 42.059 -0.053 0.000 1.178 65 L HN 0.605 nan 8.230 nan 0.000 0.473 66 K N 3.560 123.912 120.400 -0.079 0.000 2.274 66 K HA 0.239 4.559 4.320 -0.001 0.000 0.262 66 K C 0.496 176.992 176.600 -0.172 0.000 0.961 66 K CA -0.742 55.473 56.287 -0.121 0.000 0.833 66 K CB 2.573 35.035 32.500 -0.064 0.000 1.102 66 K HN 0.484 nan 8.250 nan 0.000 0.436 67 L N 2.626 123.694 121.223 -0.258 0.000 2.240 67 L HA -0.034 4.305 4.340 -0.001 0.000 0.211 67 L C 0.001 176.776 176.870 -0.158 0.000 1.106 67 L CA 2.004 56.674 54.840 -0.283 0.000 0.793 67 L CB -0.649 41.139 42.059 -0.452 0.000 0.927 67 L HN 0.911 nan 8.230 nan 0.000 0.446 68 N N -3.294 115.332 118.700 -0.123 0.000 3.575 68 N HA 0.040 4.779 4.740 -0.001 0.000 0.343 68 N C 0.258 175.736 175.510 -0.052 0.000 1.574 68 N CA -0.497 52.513 53.050 -0.067 0.000 0.832 68 N CB 0.067 38.527 38.487 -0.045 0.000 2.151 68 N HN -0.314 nan 8.380 nan 0.000 0.552 69 E N -0.529 119.654 120.200 -0.028 0.000 2.299 69 E HA 0.018 4.367 4.350 -0.001 0.000 0.193 69 E C 0.474 177.067 176.600 -0.011 0.000 0.998 69 E CA 0.770 57.161 56.400 -0.016 0.000 0.851 69 E CB 0.089 29.786 29.700 -0.005 0.000 0.795 69 E HN 0.595 nan 8.360 nan 0.000 0.492 70 K N 0.569 120.964 120.400 -0.008 0.000 2.358 70 K HA 0.029 4.349 4.320 -0.001 0.000 0.200 70 K C -0.479 176.128 176.600 0.012 0.000 1.030 70 K CA 0.081 56.373 56.287 0.008 0.000 1.097 70 K CB 0.667 33.180 32.500 0.022 0.000 0.862 70 K HN -0.164 nan 8.250 nan 0.000 0.534 71 D N 1.516 121.896 120.400 -0.033 0.000 2.461 71 D HA 0.193 4.833 4.640 -0.001 0.000 0.240 71 D C -0.622 175.519 176.300 -0.264 0.000 1.094 71 D CA -0.253 53.685 54.000 -0.103 0.000 0.868 71 D CB 1.202 41.946 40.800 -0.094 0.000 1.062 71 D HN 0.145 nan 8.370 nan 0.000 0.530 72 I N 2.904 123.334 120.570 -0.233 0.000 2.276 72 I HA -0.004 4.166 4.170 -0.001 0.000 0.290 72 I C 1.952 177.898 176.117 -0.284 0.000 1.109 72 I CA -0.494 60.709 61.300 -0.161 0.000 1.229 72 I CB 1.036 39.030 38.000 -0.009 0.000 1.452 72 I HN 0.185 nan 8.210 nan 0.000 0.497 73 V N 3.072 122.693 119.914 -0.489 0.000 2.759 73 V HA 0.251 4.370 4.120 -0.001 0.000 0.256 73 V C 0.908 176.951 176.094 -0.084 0.000 1.080 73 V CA 1.345 63.328 62.300 -0.530 0.000 1.101 73 V CB -0.799 30.716 31.823 -0.513 0.000 0.698 73 V HN 0.813 nan 8.190 nan 0.000 0.477 74 G N -0.793 107.975 108.800 -0.053 0.000 2.435 74 G HA2 0.468 4.427 3.960 -0.001 0.000 0.296 74 G HA3 0.468 4.427 3.960 -0.001 0.000 0.296 74 G C -1.826 173.019 174.900 -0.092 0.000 1.240 74 G CA -0.510 44.399 45.100 -0.318 0.000 0.872 74 G HN 0.957 nan 8.290 nan 0.000 0.480 75 W N -1.010 120.139 121.300 -0.252 0.000 3.029 75 W HA 0.888 5.547 4.660 -0.001 0.000 0.339 75 W C -1.692 174.872 176.519 0.075 0.000 1.198 75 W CA -1.446 55.823 57.345 -0.126 0.000 1.148 75 W CB 1.690 30.962 29.460 -0.314 0.000 1.451 75 W HN 0.574 nan 8.180 nan 0.000 0.564 76 L N 2.693 124.136 121.223 0.367 0.000 2.543 76 L HA 0.377 4.717 4.340 -0.001 0.000 0.265 76 L C -2.146 175.109 176.870 0.642 0.000 0.945 76 L CA -0.511 54.643 54.840 0.523 0.000 0.869 76 L CB 1.626 44.006 42.059 0.535 0.000 1.294 76 L HN 0.809 nan 8.230 nan 0.000 0.405 77 W N 8.040 129.600 121.300 0.434 0.000 2.647 77 W HA 0.623 5.282 4.660 -0.001 0.000 0.328 77 W C -1.547 175.227 176.519 0.425 0.000 1.018 77 W CA -1.441 56.135 57.345 0.384 0.000 1.245 77 W CB 1.071 30.795 29.460 0.440 0.000 1.356 77 W HN 0.389 nan 8.180 nan 0.000 0.443 78 I N 2.851 123.863 120.570 0.737 0.000 2.892 78 I HA 0.647 4.816 4.170 -0.001 0.000 0.306 78 I C -1.632 174.864 176.117 0.630 0.000 1.078 78 I CA -1.083 60.508 61.300 0.486 0.000 1.032 78 I CB 2.649 40.873 38.000 0.375 0.000 1.229 78 I HN 0.510 nan 8.210 nan 0.000 0.435 79 H N 4.151 123.443 119.070 0.369 0.000 2.589 79 H HA 0.742 5.298 4.556 -0.001 0.000 0.335 79 H C -1.105 174.340 175.328 0.195 0.000 1.019 79 H CA -0.475 55.722 56.048 0.249 0.000 1.213 79 H CB 1.850 31.774 29.762 0.270 0.000 1.472 79 H HN 0.865 nan 8.280 nan 0.000 0.508 80 A N 4.892 127.594 122.820 -0.197 0.000 2.621 80 A HA 0.277 4.596 4.320 -0.001 0.000 0.329 80 A C 0.106 177.454 177.584 -0.394 0.000 1.458 80 A CA -0.671 51.264 52.037 -0.170 0.000 1.052 80 A CB -0.514 18.514 19.000 0.046 0.000 1.142 80 A HN 0.873 nan 8.150 nan 0.000 0.523 81 E N 2.961 122.938 120.200 -0.371 0.000 2.696 81 E HA -0.017 4.332 4.350 -0.001 0.000 0.270 81 E C -1.985 174.502 176.600 -0.188 0.000 0.958 81 E CA -0.201 56.080 56.400 -0.198 0.000 0.964 81 E CB 0.402 30.170 29.700 0.114 0.000 0.948 81 E HN 0.484 nan 8.360 nan 0.000 0.472 82 P HA 0.004 nan 4.420 nan 0.000 0.274 82 P C -0.790 176.448 177.300 -0.103 0.000 1.291 82 P CA 0.139 63.060 63.100 -0.297 0.000 0.815 82 P CB 0.788 32.285 31.700 -0.339 0.000 0.897 83 E N 0.521 120.682 120.200 -0.066 0.000 2.586 83 E HA -0.229 4.121 4.350 -0.001 0.000 0.259 83 E C 0.344 176.955 176.600 0.018 0.000 1.107 83 E CA 0.706 57.097 56.400 -0.015 0.000 0.754 83 E CB -1.893 27.793 29.700 -0.023 0.000 1.335 83 E HN 0.691 nan 8.360 nan 0.000 0.411 84 H N 1.261 120.297 119.070 -0.056 0.000 3.140 84 H HA -0.046 4.509 4.556 -0.001 0.000 0.316 84 H C -1.125 174.189 175.328 -0.024 0.000 0.986 84 H CA 0.179 56.206 56.048 -0.035 0.000 1.397 84 H CB 0.983 30.726 29.762 -0.033 0.000 1.377 84 H HN 0.011 nan 8.280 nan 0.000 0.585 85 P HA -0.173 nan 4.420 nan 0.000 0.222 85 P C 0.354 177.686 177.300 0.053 0.000 1.142 85 P CA 1.428 64.472 63.100 -0.093 0.000 0.788 85 P CB 0.305 31.897 31.700 -0.180 0.000 0.767 86 Q N -1.806 118.175 119.800 0.301 0.000 2.118 86 Q HA 0.142 4.482 4.340 -0.001 0.000 0.219 86 Q C -0.337 175.770 176.000 0.177 0.000 0.794 86 Q CA -0.265 55.682 55.803 0.240 0.000 1.035 86 Q CB 0.467 29.346 28.738 0.236 0.000 1.177 86 Q HN -0.090 nan 8.270 nan 0.000 0.478 87 Q N 0.810 120.733 119.800 0.204 0.000 2.453 87 Q HA -0.231 4.108 4.340 -0.001 0.000 0.294 87 Q C -0.577 175.367 176.000 -0.093 0.000 1.295 87 Q CA 1.044 56.877 55.803 0.049 0.000 0.853 87 Q CB -1.359 27.391 28.738 0.019 0.000 1.193 87 Q HN 0.493 nan 8.270 nan 0.000 0.461 88 E N -0.654 119.327 120.200 -0.365 0.000 2.318 88 E HA 0.667 5.017 4.350 -0.001 0.000 0.265 88 E C -0.620 175.773 176.600 -0.346 0.000 1.069 88 E CA 0.101 56.217 56.400 -0.473 0.000 0.893 88 E CB 0.806 30.037 29.700 -0.781 0.000 1.076 88 E HN 0.317 nan 8.360 nan 0.000 0.414 89 A N 3.520 126.240 122.820 -0.167 0.000 2.414 89 A HA 0.508 4.827 4.320 -0.001 0.000 0.306 89 A C -1.619 175.977 177.584 0.021 0.000 1.054 89 A CA -0.663 51.343 52.037 -0.051 0.000 0.724 89 A CB 0.732 19.730 19.000 -0.003 0.000 1.267 89 A HN 0.632 nan 8.150 nan 0.000 0.418 90 F N 2.056 121.953 119.950 -0.089 0.000 2.422 90 F HA 0.686 5.213 4.527 -0.001 0.000 0.333 90 F C -0.292 175.405 175.800 -0.171 0.000 1.095 90 F CA -0.742 57.152 58.000 -0.178 0.000 1.038 90 F CB 1.040 39.861 39.000 -0.298 0.000 1.156 90 F HN 0.436 nan 8.300 nan 0.000 0.483 91 I N 7.543 127.574 120.570 -0.900 0.000 2.291 91 I HA 0.066 4.236 4.170 -0.001 0.000 0.290 91 I C -0.243 175.387 176.117 -0.813 0.000 1.050 91 I CA -0.195 60.772 61.300 -0.555 0.000 1.245 91 I CB 0.650 38.393 38.000 -0.429 0.000 1.405 91 I HN 0.776 nan 8.210 nan 0.000 0.478 92 Y N 3.013 123.059 120.300 -0.424 0.000 2.395 92 Y HA -0.011 4.539 4.550 -0.001 0.000 0.293 92 Y C 0.761 176.585 175.900 -0.127 0.000 1.123 92 Y CA 0.775 58.603 58.100 -0.453 0.000 1.227 92 Y CB 0.199 37.802 38.460 -1.427 0.000 1.012 92 Y HN 0.536 nan 8.280 nan 0.000 0.552 93 D N -1.967 118.592 120.400 0.265 0.000 2.706 93 D HA 0.299 4.938 4.640 -0.001 0.000 0.225 93 D C -2.093 174.618 176.300 0.685 0.000 1.241 93 D CA -0.563 53.808 54.000 0.618 0.000 0.784 93 D CB 1.269 42.628 40.800 0.933 0.000 1.521 93 D HN -0.217 nan 8.370 nan 0.000 0.461 94 F N 1.933 122.145 119.950 0.437 0.000 2.650 94 F HA 0.727 5.253 4.527 -0.001 0.000 0.310 94 F C -0.833 174.777 175.800 -0.316 0.000 1.112 94 F CA 0.492 58.484 58.000 -0.013 0.000 0.986 94 F CB 1.687 40.713 39.000 0.042 0.000 1.285 94 F HN 0.581 nan 8.300 nan 0.000 0.440 95 G N 3.899 111.378 108.800 -2.203 0.000 2.316 95 G HA2 0.470 4.429 3.960 -0.001 0.000 0.296 95 G HA3 0.470 4.429 3.960 -0.001 0.000 0.296 95 G C -2.670 170.961 174.900 -2.115 0.000 1.399 95 G CA -0.925 42.958 45.100 -2.028 0.000 0.833 95 G HN 0.782 nan 8.290 nan 0.000 0.565 96 L N -0.113 120.402 121.223 -1.180 0.000 2.354 96 L HA 0.536 4.875 4.340 -0.001 0.000 0.269 96 L C -0.463 176.269 176.870 -0.229 0.000 1.005 96 L CA -1.133 53.326 54.840 -0.635 0.000 0.819 96 L CB 1.964 43.883 42.059 -0.234 0.000 1.311 96 L HN 0.615 nan 8.230 nan 0.000 0.423 97 Y N 0.703 121.129 120.300 0.211 0.000 2.480 97 Y HA -0.054 4.495 4.550 -0.001 0.000 0.338 97 Y C 1.573 177.642 175.900 0.281 0.000 1.220 97 Y CA 0.106 58.419 58.100 0.356 0.000 1.430 97 Y CB 0.508 39.197 38.460 0.382 0.000 1.311 97 Y HN 0.628 nan 8.280 nan 0.000 0.575 98 E N 2.358 122.789 120.200 0.384 0.000 2.086 98 E HA -0.214 4.136 4.350 -0.001 0.000 0.200 98 E C -0.964 175.721 176.600 0.141 0.000 1.012 98 E CA 1.336 57.867 56.400 0.219 0.000 0.812 98 E CB -1.053 28.752 29.700 0.175 0.000 0.743 98 E HN 0.545 nan 8.360 nan 0.000 0.453 99 P HA -0.066 nan 4.420 nan 0.000 0.258 99 P C -0.657 176.396 177.300 -0.411 0.000 1.559 99 P CA 0.907 63.907 63.100 -0.168 0.000 0.855 99 P CB -0.300 31.240 31.700 -0.266 0.000 1.594 100 Y N -1.713 118.685 120.300 0.163 0.000 2.861 100 Y HA 0.245 4.794 4.550 -0.001 0.000 0.284 100 Y C 1.136 177.150 175.900 0.190 0.000 1.006 100 Y CA -0.551 57.678 58.100 0.215 0.000 1.245 100 Y CB 0.440 39.032 38.460 0.220 0.000 1.415 100 Y HN -0.149 nan 8.280 nan 0.000 0.586 101 R N 0.001 120.624 120.500 0.205 0.000 2.528 101 R HA 0.541 4.880 4.340 -0.001 0.000 0.271 101 R C 1.111 177.433 176.300 0.037 0.000 1.056 101 R CA 0.417 56.578 56.100 0.102 0.000 1.117 101 R CB 0.467 30.806 30.300 0.066 0.000 1.085 101 R HN 0.316 nan 8.270 nan 0.000 0.530 102 G N 0.669 109.460 108.800 -0.014 0.000 2.141 102 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.242 102 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.242 102 G C 0.577 175.410 174.900 -0.111 0.000 0.982 102 G CA -0.036 45.036 45.100 -0.047 0.000 0.662 102 G HN 0.472 nan 8.290 nan 0.000 0.527 103 K N -0.398 119.872 120.400 -0.218 0.000 2.380 103 K HA 0.392 4.711 4.320 -0.001 0.000 0.198 103 K C 1.735 178.066 176.600 -0.447 0.000 1.070 103 K CA 0.881 56.912 56.287 -0.427 0.000 1.040 103 K CB 0.752 32.734 32.500 -0.864 0.000 0.903 103 K HN 1.372 nan 8.250 nan 0.000 0.549 104 G N 1.396 110.029 108.800 -0.278 0.000 2.141 104 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.231 104 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.231 104 G C 0.531 175.395 174.900 -0.060 0.000 0.984 104 G CA 0.174 45.186 45.100 -0.146 0.000 0.660 104 G HN 0.177 nan 8.290 nan 0.000 0.525 105 Y N 0.316 120.630 120.300 0.022 0.000 2.352 105 Y HA 0.229 4.778 4.550 -0.001 0.000 0.292 105 Y C 3.012 178.932 175.900 0.032 0.000 1.136 105 Y CA 1.431 59.542 58.100 0.018 0.000 1.227 105 Y CB -0.814 37.652 38.460 0.009 0.000 0.991 105 Y HN 0.441 nan 8.280 nan 0.000 0.545 106 A N 0.608 123.532 122.820 0.172 0.000 1.859 106 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 106 A C 2.332 180.061 177.584 0.241 0.000 1.198 106 A CA 2.249 54.407 52.037 0.202 0.000 0.629 106 A CB -0.783 18.278 19.000 0.102 0.000 0.830 106 A HN 0.423 nan 8.150 nan 0.000 0.446 107 K N -0.715 119.760 120.400 0.126 0.000 2.103 107 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 107 K C 2.243 178.888 176.600 0.076 0.000 1.048 107 K CA 1.759 58.095 56.287 0.082 0.000 0.930 107 K CB -0.206 32.319 32.500 0.041 0.000 0.716 107 K HN 0.646 nan 8.250 nan 0.000 0.444 108 Q N -0.448 119.411 119.800 0.098 0.000 2.119 108 Q HA -0.105 4.235 4.340 -0.001 0.000 0.201 108 Q C 2.069 178.107 176.000 0.064 0.000 0.972 108 Q CA 1.313 57.164 55.803 0.080 0.000 0.847 108 Q CB -0.069 28.742 28.738 0.122 0.000 0.903 108 Q HN 0.451 nan 8.270 nan 0.000 0.433 109 A N 0.734 123.625 122.820 0.119 0.000 1.902 109 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 109 A C 2.002 179.600 177.584 0.023 0.000 1.181 109 A CA 1.011 53.122 52.037 0.122 0.000 0.623 109 A CB -0.652 18.540 19.000 0.320 0.000 0.818 109 A HN 0.313 nan 8.150 nan 0.000 0.443 110 L N -0.932 120.279 121.223 -0.019 0.000 2.083 110 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 110 L C 3.013 179.839 176.870 -0.074 0.000 1.083 110 L CA 1.062 55.824 54.840 -0.129 0.000 0.752 110 L CB -0.498 41.525 42.059 -0.061 0.000 0.899 110 L HN 0.469 nan 8.230 nan 0.000 0.433 111 A N -0.305 122.490 122.820 -0.042 0.000 2.014 111 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 111 A C 2.460 179.998 177.584 -0.076 0.000 1.163 111 A CA 1.319 53.324 52.037 -0.054 0.000 0.652 111 A CB -0.391 18.589 19.000 -0.033 0.000 0.808 111 A HN 0.382 nan 8.150 nan 0.000 0.449 112 A N -0.429 122.341 122.820 -0.082 0.000 1.970 112 A HA 0.124 4.444 4.320 -0.001 0.000 0.216 112 A C 2.042 179.522 177.584 -0.173 0.000 1.170 112 A CA 1.379 53.343 52.037 -0.122 0.000 0.645 112 A CB -0.481 18.445 19.000 -0.123 0.000 0.816 112 A HN 0.670 nan 8.150 nan 0.000 0.447 113 L N 0.237 121.366 121.223 -0.157 0.000 2.017 113 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 113 L C 1.595 178.382 176.870 -0.138 0.000 1.073 113 L CA 2.656 57.395 54.840 -0.168 0.000 0.745 113 L CB -0.701 41.281 42.059 -0.129 0.000 0.894 113 L HN 0.295 nan 8.230 nan 0.000 0.432 114 D N -0.734 119.595 120.400 -0.118 0.000 2.104 114 D HA -0.241 4.399 4.640 -0.001 0.000 0.194 114 D C 2.107 178.342 176.300 -0.109 0.000 0.994 114 D CA 1.604 55.536 54.000 -0.113 0.000 0.830 114 D CB -0.196 40.532 40.800 -0.120 0.000 0.959 114 D HN 0.490 nan 8.370 nan 0.000 0.452 115 Q N 0.761 120.494 119.800 -0.112 0.000 2.030 115 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 115 Q C 1.942 177.870 176.000 -0.121 0.000 0.986 115 Q CA 2.266 58.006 55.803 -0.105 0.000 0.843 115 Q CB -0.512 28.165 28.738 -0.101 0.000 0.904 115 Q HN 0.191 nan 8.270 nan 0.000 0.420 116 A N 0.227 122.941 122.820 -0.176 0.000 1.933 116 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 116 A C 2.278 179.778 177.584 -0.139 0.000 1.175 116 A CA 1.790 53.698 52.037 -0.215 0.000 0.628 116 A CB -1.149 17.587 19.000 -0.439 0.000 0.814 116 A HN 0.556 nan 8.150 nan 0.000 0.444 117 A N -0.182 122.570 122.820 -0.113 0.000 1.855 117 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 117 A C 2.260 179.815 177.584 -0.049 0.000 1.191 117 A CA 1.698 53.705 52.037 -0.049 0.000 0.613 117 A CB -0.535 18.442 19.000 -0.038 0.000 0.829 117 A HN 0.536 nan 8.150 nan 0.000 0.442 118 R N 0.679 121.142 120.500 -0.062 0.000 2.105 118 R HA -0.094 4.246 4.340 -0.001 0.000 0.239 118 R C 1.512 177.787 176.300 -0.042 0.000 1.135 118 R CA 1.333 57.401 56.100 -0.053 0.000 0.967 118 R CB -0.404 29.860 30.300 -0.060 0.000 0.861 118 R HN 0.668 nan 8.270 nan 0.000 0.442 122 I N 1.582 122.135 120.570 -0.028 0.000 2.416 122 I HA 0.306 4.476 4.170 -0.001 0.000 0.288 122 I C 1.127 177.217 176.117 -0.045 0.000 1.051 122 I CA -0.605 60.672 61.300 -0.038 0.000 1.375 122 I CB 1.291 39.269 38.000 -0.037 0.000 1.407 122 I HN -0.076 nan 8.210 nan 0.000 0.516 123 R N 4.531 125.002 120.500 -0.048 0.000 2.397 123 R HA 0.275 4.615 4.340 -0.001 0.000 0.241 123 R C -0.012 176.249 176.300 -0.065 0.000 0.914 123 R CA 0.011 56.081 56.100 -0.049 0.000 1.071 123 R CB 0.244 30.525 30.300 -0.030 0.000 1.116 123 R HN 0.524 nan 8.270 nan 0.000 0.524 124 K N 0.551 120.904 120.400 -0.077 0.000 2.557 124 K HA 0.401 4.721 4.320 -0.001 0.000 0.257 124 K C -1.588 174.962 176.600 -0.084 0.000 0.933 124 K CA -0.486 55.749 56.287 -0.087 0.000 0.820 124 K CB 1.557 34.014 32.500 -0.072 0.000 1.330 124 K HN -0.120 nan 8.250 nan 0.000 0.432 125 L N 1.907 123.090 121.223 -0.066 0.000 2.346 125 L HA 0.561 4.901 4.340 -0.001 0.000 0.276 125 L C -0.332 176.575 176.870 0.061 0.000 1.006 125 L CA -0.758 54.082 54.840 -0.000 0.000 0.817 125 L CB 2.033 44.129 42.059 0.060 0.000 1.272 125 L HN 0.568 nan 8.230 nan 0.000 0.421 126 S N 2.840 118.542 115.700 0.004 0.000 2.548 126 S HA 0.933 5.403 4.470 -0.001 0.000 0.286 126 S C -1.172 173.221 174.600 -0.346 0.000 1.098 126 S CA -0.533 57.675 58.200 0.013 0.000 0.930 126 S CB 1.502 64.814 63.200 0.187 0.000 1.070 126 S HN 0.457 nan 8.310 nan 0.000 0.480 127 L N 1.485 122.471 121.223 -0.394 0.000 2.622 127 L HA 0.654 4.993 4.340 -0.001 0.000 0.258 127 L C -1.093 175.574 176.870 -0.338 0.000 0.996 127 L CA -0.761 53.590 54.840 -0.816 0.000 0.858 127 L CB 1.559 43.087 42.059 -0.885 0.000 1.449 127 L HN 0.802 nan 8.230 nan 0.000 0.411 128 H N 0.829 119.690 119.070 -0.347 0.000 2.492 128 H HA 0.854 5.409 4.556 -0.001 0.000 0.345 128 H C -1.692 173.501 175.328 -0.224 0.000 1.136 128 H CA -0.643 55.316 56.048 -0.148 0.000 1.202 128 H CB 2.356 32.128 29.762 0.017 0.000 1.524 128 H HN 0.743 nan 8.280 nan 0.000 0.506 129 V N 7.014 126.421 119.914 -0.845 0.000 2.612 129 V HA 0.271 4.390 4.120 -0.001 0.000 0.301 129 V C -1.223 174.498 176.094 -0.622 0.000 1.059 129 V CA -0.658 61.383 62.300 -0.433 0.000 0.886 129 V CB 1.015 32.767 31.823 -0.117 0.000 1.007 129 V HN 0.617 nan 8.190 nan 0.000 0.426 130 F N 5.194 124.958 119.950 -0.309 0.000 2.578 130 F HA 0.343 4.870 4.527 -0.001 0.000 0.376 130 F C 1.714 177.276 175.800 -0.397 0.000 1.085 130 F CA 0.851 58.625 58.000 -0.377 0.000 1.260 130 F CB 0.966 39.573 39.000 -0.654 0.000 1.095 130 F HN 0.731 nan 8.300 nan 0.000 0.573 131 A N 3.344 126.098 122.820 -0.111 0.000 1.986 131 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 131 A C 2.110 179.693 177.584 -0.001 0.000 1.171 131 A CA 1.966 53.974 52.037 -0.048 0.000 0.640 131 A CB -1.296 17.707 19.000 0.005 0.000 0.811 131 A HN 0.932 nan 8.150 nan 0.000 0.451 132 H N -1.305 117.828 119.070 0.106 0.000 2.559 132 H HA 0.073 4.628 4.556 -0.001 0.000 0.273 132 H C 0.188 175.560 175.328 0.074 0.000 1.000 132 H CA 0.957 57.047 56.048 0.070 0.000 1.195 132 H CB -0.529 29.259 29.762 0.043 0.000 1.368 132 H HN 0.569 nan 8.280 nan 0.000 0.592 133 N N 2.098 120.782 118.700 -0.026 0.000 3.331 133 N HA 0.008 4.747 4.740 -0.001 0.000 0.303 133 N C 0.711 176.253 175.510 0.053 0.000 1.326 133 N CA -0.306 52.789 53.050 0.075 0.000 1.207 133 N CB 0.522 39.050 38.487 0.068 0.000 1.477 133 N HN 0.439 nan 8.380 nan 0.000 0.541 134 Q N -0.129 119.708 119.800 0.062 0.000 2.045 134 Q HA -0.190 4.149 4.340 -0.001 0.000 0.206 134 Q C 1.593 177.601 176.000 0.013 0.000 0.991 134 Q CA 1.703 57.528 55.803 0.037 0.000 0.851 134 Q CB -0.226 28.536 28.738 0.041 0.000 0.911 134 Q HN 0.467 nan 8.270 nan 0.000 0.418 135 T N 1.190 115.752 114.554 0.013 0.000 2.635 135 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 135 T C 1.941 176.597 174.700 -0.074 0.000 1.040 135 T CA 1.573 63.662 62.100 -0.017 0.000 1.156 135 T CB -0.442 68.423 68.868 -0.004 0.000 0.863 135 T HN 0.465 nan 8.240 nan 0.000 0.430 136 A N 1.420 124.189 122.820 -0.084 0.000 1.972 136 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 136 A C 2.368 179.763 177.584 -0.314 0.000 1.169 136 A CA 1.415 53.297 52.037 -0.258 0.000 0.635 136 A CB -0.478 18.448 19.000 -0.124 0.000 0.810 136 A HN 0.450 nan 8.150 nan 0.000 0.446 137 R N -0.659 119.811 120.500 -0.051 0.000 2.092 137 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 137 R C 2.171 178.487 176.300 0.026 0.000 1.119 137 R CA 1.225 57.361 56.100 0.060 0.000 0.970 137 R CB -0.190 30.139 30.300 0.049 0.000 0.864 137 R HN 0.237 nan 8.270 nan 0.000 0.440 138 K N 1.248 121.636 120.400 -0.021 0.000 2.026 138 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 138 K C 2.018 178.606 176.600 -0.019 0.000 1.048 138 K CA 1.107 57.389 56.287 -0.007 0.000 0.929 138 K CB -0.432 32.059 32.500 -0.015 0.000 0.713 138 K HN 0.210 nan 8.250 nan 0.000 0.439 139 L N 0.153 121.311 121.223 -0.108 0.000 1.989 139 L HA -0.261 4.078 4.340 -0.001 0.000 0.211 139 L C 2.334 179.199 176.870 -0.008 0.000 1.071 139 L CA 1.689 56.458 54.840 -0.119 0.000 0.749 139 L CB -0.410 41.494 42.059 -0.258 0.000 0.890 139 L HN 0.181 nan 8.230 nan 0.000 0.431 140 Y N 0.592 120.920 120.300 0.046 0.000 2.165 140 Y HA -0.278 4.272 4.550 -0.001 0.000 0.286 140 Y C 2.613 178.647 175.900 0.224 0.000 1.155 140 Y CA 1.451 59.612 58.100 0.101 0.000 1.164 140 Y CB -0.790 37.566 38.460 -0.173 0.000 0.978 140 Y HN 0.319 nan 8.280 nan 0.000 0.513 141 E N -0.208 120.152 120.200 0.266 0.000 2.077 141 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 141 E C 2.113 178.785 176.600 0.119 0.000 0.989 141 E CA 1.366 57.869 56.400 0.171 0.000 0.800 141 E CB -0.295 29.466 29.700 0.102 0.000 0.746 141 E HN 0.597 nan 8.360 nan 0.000 0.452 142 Q N -0.031 119.825 119.800 0.094 0.000 2.167 142 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 142 Q C 2.006 178.039 176.000 0.055 0.000 0.970 142 Q CA 1.736 57.572 55.803 0.055 0.000 0.855 142 Q CB 0.002 28.760 28.738 0.033 0.000 0.911 142 Q HN 0.327 nan 8.270 nan 0.000 0.438 143 T N -3.826 110.791 114.554 0.104 0.000 3.219 143 T HA 0.335 4.684 4.350 -0.001 0.000 0.249 143 T C 1.165 175.855 174.700 -0.017 0.000 1.099 143 T CA 0.426 62.567 62.100 0.069 0.000 0.988 143 T CB 0.658 69.606 68.868 0.133 0.000 0.999 143 T HN 0.425 nan 8.240 nan 0.000 0.550 144 G N 0.599 109.397 108.800 -0.003 0.000 2.253 144 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.209 144 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.209 144 G C -0.096 174.724 174.900 -0.133 0.000 0.997 144 G CA -0.658 44.377 45.100 -0.109 0.000 0.640 144 G HN 0.483 nan 8.290 nan 0.000 0.496 145 F N 2.065 122.007 119.950 -0.013 0.000 2.553 145 F HA 0.527 5.054 4.527 -0.001 0.000 0.356 145 F C 1.155 176.942 175.800 -0.023 0.000 1.142 145 F CA 0.719 58.697 58.000 -0.037 0.000 1.322 145 F CB 0.610 39.580 39.000 -0.050 0.000 1.126 145 F HN 0.139 nan 8.300 nan 0.000 0.599 146 Q N 1.531 121.427 119.800 0.161 0.000 2.397 146 Q HA 0.300 4.639 4.340 -0.001 0.000 0.275 146 Q C -1.036 175.005 176.000 0.068 0.000 1.090 146 Q CA -1.084 54.770 55.803 0.085 0.000 0.809 146 Q CB 2.503 31.262 28.738 0.035 0.000 1.362 146 Q HN 0.554 nan 8.270 nan 0.000 0.431 147 E N 0.597 120.821 120.200 0.040 0.000 2.373 147 E HA 0.046 4.395 4.350 -0.001 0.000 0.267 147 E C 0.341 176.948 176.600 0.013 0.000 1.032 147 E CA 0.439 56.847 56.400 0.014 0.000 0.889 147 E CB 0.886 30.589 29.700 0.005 0.000 0.984 147 E HN 0.772 nan 8.360 nan 0.000 0.425 148 T N -1.415 113.143 114.554 0.006 0.000 3.057 148 T HA 0.102 4.451 4.350 -0.001 0.000 0.254 148 T C -0.045 174.658 174.700 0.005 0.000 0.965 148 T CA -0.183 61.924 62.100 0.011 0.000 0.978 148 T CB 0.270 69.151 68.868 0.020 0.000 1.169 148 T HN 0.340 nan 8.240 nan 0.000 0.489 149 D N 0.030 120.429 120.400 -0.002 0.000 2.732 149 D HA 0.692 5.331 4.640 -0.001 0.000 0.229 149 D C -1.635 174.654 176.300 -0.017 0.000 1.152 149 D CA -0.545 53.453 54.000 -0.004 0.000 0.854 149 D CB 2.981 43.783 40.800 0.003 0.000 1.590 149 D HN 0.143 nan 8.370 nan 0.000 0.468 150 V N 1.362 121.268 119.914 -0.013 0.000 2.733 150 V HA 0.492 4.611 4.120 -0.001 0.000 0.306 150 V C -0.283 175.806 176.094 -0.008 0.000 1.084 150 V CA -0.708 61.580 62.300 -0.020 0.000 0.905 150 V CB 1.784 33.599 31.823 -0.014 0.000 1.010 150 V HN 0.397 nan 8.190 nan 0.000 0.424 154 K N -0.355 120.059 120.400 0.025 0.000 2.636 154 K HA 0.493 4.812 4.320 -0.001 0.000 0.268 154 K C -1.883 174.729 176.600 0.021 0.000 0.958 154 K CA -1.127 55.173 56.287 0.022 0.000 0.875 154 K CB 1.008 33.519 32.500 0.019 0.000 1.382 154 K HN 0.437 nan 8.250 nan 0.000 0.405 155 K N 2.423 122.835 120.400 0.020 0.000 2.174 155 K HA 0.336 4.656 4.320 -0.001 0.000 0.275 155 K C 0.094 176.703 176.600 0.016 0.000 1.015 155 K CA -0.598 55.700 56.287 0.018 0.000 0.933 155 K CB 1.009 33.520 32.500 0.017 0.000 1.025 155 K HN 0.498 nan 8.250 nan 0.000 0.463 156 L N 1.405 122.637 121.223 0.015 0.000 2.826 156 L HA 0.267 4.607 4.340 -0.001 0.000 0.160 156 L C 0.553 177.430 176.870 0.011 0.000 1.810 156 L CA -0.293 54.555 54.840 0.013 0.000 2.452 156 L CB -0.318 41.748 42.059 0.012 0.000 2.919 156 L HN 0.369 nan 8.230 nan 0.000 0.622 157 L N 0.000 121.229 121.223 0.010 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 157 L CA 0.000 54.845 54.840 0.009 0.000 0.813 157 L CB 0.000 42.064 42.059 0.008 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502