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 2xgv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVVNRGQGWA YEPMSTRTVA AWIRQTGEKG LTSPETITYW GLISQDLSSR DATA SEQUENCE EQVQLLEVVP GLQADKDMLG AYLEERAREW DAQPQQPLPY TSAHIRGLTG DATA SEQUENCE DQAFAISAQG REAAQVFRAW ITQGLMNLAQ LRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.361 177.300 0.101 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.685 31.700 -0.026 0.000 0.726 2 V N 0.942 120.936 119.914 0.134 0.000 2.350 2 V HA 0.647 4.700 4.120 -0.112 0.000 0.276 2 V C 0.290 176.558 176.094 0.291 0.000 1.028 2 V CA -0.465 61.958 62.300 0.205 0.000 0.860 2 V CB 1.164 33.064 31.823 0.128 0.000 0.990 2 V HN 0.512 nan 8.190 nan 0.000 0.453 3 V N 1.929 122.000 119.914 0.262 0.000 3.001 3 V HA 0.740 4.792 4.120 -0.112 0.000 0.314 3 V C -0.619 175.414 176.094 -0.102 0.000 1.099 3 V CA -0.890 61.489 62.300 0.132 0.000 0.989 3 V CB 2.468 34.287 31.823 -0.006 0.000 1.040 3 V HN 0.653 nan 8.190 nan 0.000 0.434 4 N N 1.714 120.096 118.700 -0.530 0.000 2.569 4 N HA 0.442 5.114 4.740 -0.112 0.000 0.254 4 N C -0.050 175.199 175.510 -0.434 0.000 1.004 4 N CA -0.505 52.073 53.050 -0.786 0.000 0.904 4 N CB 1.462 38.956 38.487 -1.655 0.000 1.165 4 N HN 0.772 nan 8.380 nan 0.000 0.513 5 R N 2.004 122.336 120.500 -0.279 0.000 2.702 5 R HA 0.260 4.533 4.340 -0.112 0.000 0.314 5 R C 0.816 177.017 176.300 -0.165 0.000 1.152 5 R CA 0.228 56.216 56.100 -0.187 0.000 1.097 5 R CB 0.216 30.439 30.300 -0.128 0.000 1.343 5 R HN 0.763 nan 8.270 nan 0.000 0.575 6 G N -0.410 108.266 108.800 -0.206 0.000 2.241 6 G HA2 -0.451 3.442 3.960 -0.112 0.000 0.244 6 G HA3 -0.451 3.442 3.960 -0.112 0.000 0.244 6 G C 0.888 175.708 174.900 -0.133 0.000 0.998 6 G CA 0.505 45.511 45.100 -0.156 0.000 0.621 6 G HN 0.508 nan 8.290 nan 0.000 0.519 7 Q N 0.006 119.728 119.800 -0.131 0.000 2.360 7 Q HA 0.610 4.882 4.340 -0.112 0.000 0.202 7 Q C 2.069 178.013 176.000 -0.094 0.000 0.915 7 Q CA 1.617 57.365 55.803 -0.091 0.000 0.943 7 Q CB 0.153 28.851 28.738 -0.067 0.000 1.064 7 Q HN 2.738 nan 8.270 nan 0.000 0.511 8 G N -1.450 107.250 108.800 -0.166 0.000 2.497 8 G HA2 0.014 3.907 3.960 -0.112 0.000 0.686 8 G HA3 0.014 3.907 3.960 -0.112 0.000 0.686 8 G C -0.932 173.851 174.900 -0.196 0.000 1.288 8 G CA -0.638 44.365 45.100 -0.160 0.000 0.899 8 G HN 0.561 nan 8.290 nan 0.000 0.608 9 W N 0.497 121.786 121.300 -0.018 0.000 2.322 9 W HA 0.501 5.085 4.660 -0.126 0.000 0.328 9 W C 0.689 177.206 176.519 -0.005 0.000 1.395 9 W CA 1.112 58.446 57.345 -0.019 0.000 1.267 9 W CB 0.960 30.401 29.460 -0.031 0.000 1.259 9 W HN 1.131 nan 8.180 nan 0.000 0.560 10 A N 3.703 126.655 122.820 0.220 0.000 2.475 10 A HA 0.541 4.793 4.320 -0.112 0.000 0.301 10 A C -2.110 175.587 177.584 0.189 0.000 1.059 10 A CA -0.840 51.291 52.037 0.157 0.000 0.710 10 A CB 0.948 19.986 19.000 0.063 0.000 1.288 10 A HN 0.516 nan 8.150 nan 0.000 0.408 11 Y N 1.148 121.482 120.300 0.057 0.000 2.304 11 Y HA 0.554 5.038 4.550 -0.109 0.000 0.328 11 Y C -0.057 175.858 175.900 0.024 0.000 1.123 11 Y CA 0.023 58.146 58.100 0.038 0.000 1.218 11 Y CB 0.851 39.327 38.460 0.027 0.000 1.207 11 Y HN 0.677 nan 8.280 nan 0.000 0.495 12 E N 7.802 127.608 120.200 -0.656 0.000 2.256 12 E HA 0.308 4.590 4.350 -0.112 0.000 0.268 12 E C -2.741 173.318 176.600 -0.902 0.000 0.877 12 E CA -2.511 53.513 56.400 -0.627 0.000 0.757 12 E CB 1.700 31.235 29.700 -0.276 0.000 1.183 12 E HN 0.479 nan 8.360 nan 0.000 0.418 13 P HA -0.077 nan 4.420 nan 0.000 0.264 13 P C -0.351 176.837 177.300 -0.186 0.000 1.183 13 P CA 0.566 63.444 63.100 -0.370 0.000 0.763 13 P CB 0.435 32.047 31.700 -0.147 0.000 0.807 14 M N 1.952 121.510 119.600 -0.069 0.000 2.248 14 M HA 0.030 4.443 4.480 -0.112 0.000 0.345 14 M C 0.995 177.291 176.300 -0.007 0.000 1.243 14 M CA 0.506 55.792 55.300 -0.024 0.000 1.090 14 M CB 0.198 32.812 32.600 0.023 0.000 1.683 14 M HN 0.417 nan 8.290 nan 0.000 0.450 15 S N 1.943 117.639 115.700 -0.005 0.000 2.603 15 S HA 0.162 4.565 4.470 -0.112 0.000 0.268 15 S C 0.976 175.597 174.600 0.034 0.000 1.317 15 S CA -0.566 57.638 58.200 0.007 0.000 1.012 15 S CB 1.052 64.254 63.200 0.003 0.000 0.926 15 S HN 0.739 nan 8.310 nan 0.000 0.539 16 T N 1.879 116.455 114.554 0.036 0.000 2.720 16 T HA -0.104 4.179 4.350 -0.112 0.000 0.268 16 T C 2.619 177.356 174.700 0.061 0.000 1.037 16 T CA 1.927 64.056 62.100 0.050 0.000 1.144 16 T CB -0.926 67.966 68.868 0.040 0.000 0.864 16 T HN 0.822 nan 8.240 nan 0.000 0.444 17 R N 1.543 122.074 120.500 0.051 0.000 2.083 17 R HA -0.148 4.124 4.340 -0.112 0.000 0.237 17 R C 2.648 179.002 176.300 0.090 0.000 1.137 17 R CA 2.387 58.523 56.100 0.060 0.000 0.951 17 R CB -2.037 28.289 30.300 0.043 0.000 0.851 17 R HN 0.514 nan 8.270 nan 0.000 0.434 18 T N 0.363 114.969 114.554 0.085 0.000 2.684 18 T HA -0.129 4.154 4.350 -0.112 0.000 0.267 18 T C 2.150 176.961 174.700 0.186 0.000 1.036 18 T CA 1.736 63.907 62.100 0.118 0.000 1.148 18 T CB -0.313 68.594 68.868 0.065 0.000 0.863 18 T HN 0.249 nan 8.240 nan 0.000 0.436 19 V N 1.553 121.562 119.914 0.160 0.000 2.358 19 V HA -0.110 3.942 4.120 -0.112 0.000 0.246 19 V C 2.854 179.085 176.094 0.227 0.000 1.047 19 V CA 1.544 63.974 62.300 0.216 0.000 1.035 19 V CB -1.174 30.745 31.823 0.161 0.000 0.658 19 V HN 0.519 nan 8.190 nan 0.000 0.452 20 A N 0.126 123.035 122.820 0.149 0.000 1.902 20 A HA -0.091 4.162 4.320 -0.112 0.000 0.217 20 A C 2.434 180.081 177.584 0.105 0.000 1.181 20 A CA 1.988 54.088 52.037 0.105 0.000 0.623 20 A CB -0.738 18.305 19.000 0.072 0.000 0.818 20 A HN 0.553 nan 8.150 nan 0.000 0.443 21 A N -0.960 121.953 122.820 0.155 0.000 1.902 21 A HA -0.196 4.056 4.320 -0.112 0.000 0.217 21 A C 2.132 179.813 177.584 0.162 0.000 1.181 21 A CA 1.410 53.554 52.037 0.177 0.000 0.623 21 A CB -0.981 18.178 19.000 0.264 0.000 0.818 21 A HN 0.898 nan 8.150 nan 0.000 0.443 22 W N 0.726 122.063 121.300 0.062 0.000 2.355 22 W HA -0.194 4.400 4.660 -0.109 0.000 0.309 22 W C 1.712 178.176 176.519 -0.091 0.000 1.206 22 W CA 1.742 59.066 57.345 -0.036 0.000 1.284 22 W CB -0.317 29.215 29.460 0.121 0.000 1.145 22 W HN 0.327 nan 8.180 nan 0.000 0.502 23 I N 1.765 122.254 120.570 -0.134 0.000 2.151 23 I HA -0.394 3.708 4.170 -0.112 0.000 0.243 23 I C 3.106 179.060 176.117 -0.272 0.000 1.080 23 I CA 2.541 63.691 61.300 -0.249 0.000 1.339 23 I CB -1.128 36.842 38.000 -0.051 0.000 1.039 23 I HN 0.013 nan 8.210 nan 0.000 0.409 24 R N 0.486 120.883 120.500 -0.171 0.000 2.081 24 R HA -0.229 4.044 4.340 -0.112 0.000 0.235 24 R C 2.002 178.158 176.300 -0.240 0.000 1.131 24 R CA 1.845 57.852 56.100 -0.155 0.000 0.960 24 R CB -1.454 28.803 30.300 -0.071 0.000 0.856 24 R HN 0.437 nan 8.270 nan 0.000 0.436 25 Q N 0.933 120.518 119.800 -0.357 0.000 2.077 25 Q HA -0.168 4.104 4.340 -0.112 0.000 0.206 25 Q C 2.277 178.001 176.000 -0.460 0.000 0.989 25 Q CA 3.434 58.956 55.803 -0.468 0.000 0.853 25 Q CB -0.609 27.586 28.738 -0.906 0.000 0.907 25 Q HN 0.699 nan 8.270 nan 0.000 0.418 26 T N -3.389 110.785 114.554 -0.632 0.000 2.867 26 T HA 0.011 4.294 4.350 -0.112 0.000 0.268 26 T C 1.864 176.368 174.700 -0.327 0.000 1.057 26 T CA 0.955 62.723 62.100 -0.554 0.000 1.136 26 T CB -0.836 67.581 68.868 -0.752 0.000 0.874 26 T HN 0.373 nan 8.240 nan 0.000 0.466 27 G N 1.591 110.223 108.800 -0.280 0.000 2.402 27 G HA2 -0.117 3.776 3.960 -0.112 0.000 0.216 27 G HA3 -0.117 3.776 3.960 -0.112 0.000 0.216 27 G C 1.515 176.331 174.900 -0.140 0.000 1.162 27 G CA 0.671 45.663 45.100 -0.179 0.000 0.777 27 G HN 0.656 nan 8.290 nan 0.000 0.539 28 E N -0.151 119.962 120.200 -0.144 0.000 2.190 28 E HA 0.082 4.365 4.350 -0.112 0.000 0.191 28 E C 1.560 178.104 176.600 -0.094 0.000 0.978 28 E CA 0.589 56.928 56.400 -0.101 0.000 0.839 28 E CB 0.153 29.802 29.700 -0.085 0.000 0.787 28 E HN 0.320 nan 8.360 nan 0.000 0.473 29 K N 0.156 120.482 120.400 -0.122 0.000 2.483 29 K HA 0.230 4.483 4.320 -0.112 0.000 0.206 29 K C 0.290 176.827 176.600 -0.105 0.000 1.086 29 K CA 0.229 56.460 56.287 -0.093 0.000 1.052 29 K CB 1.835 34.291 32.500 -0.073 0.000 0.904 29 K HN 0.160 nan 8.250 nan 0.000 0.557 30 G N 1.472 110.187 108.800 -0.142 0.000 2.750 30 G HA2 -0.287 3.606 3.960 -0.112 0.000 0.228 30 G HA3 -0.287 3.606 3.960 -0.112 0.000 0.228 30 G C 0.016 174.819 174.900 -0.161 0.000 1.367 30 G CA -0.447 44.570 45.100 -0.139 0.000 0.871 30 G HN 0.084 nan 8.290 nan 0.000 0.560 31 L N 0.422 121.568 121.223 -0.129 0.000 2.354 31 L HA 0.303 4.576 4.340 -0.112 0.000 0.212 31 L C 2.804 179.640 176.870 -0.056 0.000 1.091 31 L CA 2.909 57.681 54.840 -0.113 0.000 0.828 31 L CB -0.188 41.809 42.059 -0.102 0.000 0.973 31 L HN 1.267 nan 8.230 nan 0.000 0.461 32 T N -4.046 110.476 114.554 -0.053 0.000 3.132 32 T HA 0.214 4.497 4.350 -0.112 0.000 0.274 32 T C 0.699 175.389 174.700 -0.017 0.000 1.011 32 T CA 0.191 62.268 62.100 -0.039 0.000 0.899 32 T CB -0.457 68.378 68.868 -0.054 0.000 1.089 32 T HN 0.244 nan 8.240 nan 0.000 0.543 33 S N 1.667 117.360 115.700 -0.011 0.000 2.593 33 S HA 0.319 4.722 4.470 -0.112 0.000 0.269 33 S C -1.705 172.915 174.600 0.033 0.000 1.334 33 S CA -0.973 57.230 58.200 0.004 0.000 1.015 33 S CB 0.998 64.195 63.200 -0.005 0.000 0.912 33 S HN -0.024 nan 8.310 nan 0.000 0.541 34 P HA -0.100 nan 4.420 nan 0.000 0.216 34 P C 1.010 178.359 177.300 0.082 0.000 1.150 34 P CA 1.289 64.421 63.100 0.053 0.000 0.843 34 P CB 0.009 31.733 31.700 0.040 0.000 0.787 35 E N -1.138 119.107 120.200 0.076 0.000 2.031 35 E HA -0.122 4.161 4.350 -0.112 0.000 0.193 35 E C 2.038 178.741 176.600 0.171 0.000 0.994 35 E CA 1.723 58.188 56.400 0.109 0.000 0.800 35 E CB -1.280 28.465 29.700 0.076 0.000 0.752 35 E HN 0.179 nan 8.360 nan 0.000 0.447 36 T N 0.814 115.443 114.554 0.126 0.000 2.821 36 T HA -0.068 4.215 4.350 -0.112 0.000 0.267 36 T C 1.918 176.814 174.700 0.327 0.000 1.046 36 T CA 0.872 63.078 62.100 0.177 0.000 1.139 36 T CB -0.234 68.648 68.868 0.024 0.000 0.871 36 T HN 0.076 nan 8.240 nan 0.000 0.454 37 I N 1.319 122.025 120.570 0.227 0.000 2.208 37 I HA -0.201 3.902 4.170 -0.112 0.000 0.245 37 I C 2.675 178.969 176.117 0.295 0.000 1.097 37 I CA 1.194 62.646 61.300 0.253 0.000 1.363 37 I CB -0.728 37.357 38.000 0.141 0.000 1.051 37 I HN 0.263 nan 8.210 nan 0.000 0.413 38 T N -0.202 114.488 114.554 0.227 0.000 2.708 38 T HA -0.242 4.041 4.350 -0.112 0.000 0.266 38 T C 1.799 176.629 174.700 0.218 0.000 1.037 38 T CA 1.408 63.617 62.100 0.181 0.000 1.146 38 T CB -0.515 68.431 68.868 0.130 0.000 0.865 38 T HN 0.281 nan 8.240 nan 0.000 0.435 39 Y N 0.974 121.381 120.300 0.177 0.000 2.128 39 Y HA -0.197 4.325 4.550 -0.047 0.000 0.284 39 Y C 2.365 178.395 175.900 0.218 0.000 1.154 39 Y CA 1.297 59.519 58.100 0.204 0.000 1.149 39 Y CB -0.486 38.142 38.460 0.281 0.000 0.976 39 Y HN 0.370 nan 8.280 nan 0.000 0.505 40 W N 0.896 122.448 121.300 0.420 0.000 2.304 40 W HA -0.254 4.364 4.660 -0.069 0.000 0.315 40 W C 2.125 178.648 176.519 0.006 0.000 1.233 40 W CA 1.971 59.405 57.345 0.149 0.000 1.261 40 W CB -0.932 28.606 29.460 0.130 0.000 1.150 40 W HN 0.255 nan 8.180 nan 0.000 0.494 41 G N 1.046 109.822 108.800 -0.040 0.000 2.422 41 G HA2 -0.292 3.601 3.960 -0.112 0.000 0.218 41 G HA3 -0.292 3.601 3.960 -0.112 0.000 0.218 41 G C 1.315 176.050 174.900 -0.275 0.000 1.146 41 G CA 1.044 46.032 45.100 -0.185 0.000 0.769 41 G HN 0.267 nan 8.290 nan 0.000 0.547 42 L N 1.495 122.595 121.223 -0.205 0.000 2.023 42 L HA 0.126 4.399 4.340 -0.112 0.000 0.205 42 L C 2.778 179.466 176.870 -0.304 0.000 1.073 42 L CA 1.498 56.204 54.840 -0.223 0.000 0.745 42 L CB -0.611 41.325 42.059 -0.204 0.000 0.900 42 L HN 0.477 nan 8.230 nan 0.000 0.435 43 I N -2.718 117.635 120.570 -0.362 0.000 2.493 43 I HA -0.119 3.983 4.170 -0.112 0.000 0.254 43 I C 2.028 177.856 176.117 -0.480 0.000 1.160 43 I CA 1.425 62.509 61.300 -0.360 0.000 1.445 43 I CB -0.697 37.148 38.000 -0.258 0.000 1.086 43 I HN 0.340 nan 8.210 nan 0.000 0.433 44 S N 1.091 116.341 115.700 -0.750 0.000 2.558 44 S HA -0.063 4.339 4.470 -0.112 0.000 0.217 44 S C 1.926 176.241 174.600 -0.475 0.000 0.975 44 S CA 0.294 57.983 58.200 -0.852 0.000 0.912 44 S CB -0.448 61.754 63.200 -1.662 0.000 0.776 44 S HN 0.784 nan 8.310 nan 0.000 0.526 45 Q N 2.158 121.749 119.800 -0.349 0.000 2.226 45 Q HA -0.140 4.133 4.340 -0.112 0.000 0.204 45 Q C 0.587 176.498 176.000 -0.147 0.000 0.975 45 Q CA 1.627 57.300 55.803 -0.217 0.000 0.866 45 Q CB -0.611 28.030 28.738 -0.161 0.000 0.915 45 Q HN 0.702 nan 8.270 nan 0.000 0.440 46 D N -0.004 120.314 120.400 -0.136 0.000 2.501 46 D HA 0.189 4.761 4.640 -0.112 0.000 0.224 46 D C -0.042 176.221 176.300 -0.063 0.000 1.202 46 D CA -0.302 53.659 54.000 -0.064 0.000 0.829 46 D CB -0.066 40.721 40.800 -0.021 0.000 1.023 46 D HN 0.185 nan 8.370 nan 0.000 0.499 47 L N 1.444 122.597 121.223 -0.117 0.000 2.350 47 L HA 0.307 4.580 4.340 -0.112 0.000 0.275 47 L C 1.090 177.934 176.870 -0.044 0.000 1.099 47 L CA -0.787 54.006 54.840 -0.077 0.000 0.808 47 L CB 1.416 43.389 42.059 -0.145 0.000 1.149 47 L HN 0.052 nan 8.230 nan 0.000 0.442 48 S N 1.082 116.786 115.700 0.008 0.000 2.600 48 S HA 0.082 4.485 4.470 -0.112 0.000 0.265 48 S C 1.121 175.748 174.600 0.044 0.000 1.325 48 S CA -0.423 57.770 58.200 -0.010 0.000 1.002 48 S CB 1.377 64.569 63.200 -0.013 0.000 0.921 48 S HN 0.614 nan 8.310 nan 0.000 0.554 49 S N 1.306 117.035 115.700 0.048 0.000 2.383 49 S HA -0.114 4.288 4.470 -0.112 0.000 0.229 49 S C 2.020 176.723 174.600 0.171 0.000 1.030 49 S CA 1.244 59.542 58.200 0.162 0.000 1.002 49 S CB -0.439 62.735 63.200 -0.043 0.000 0.829 49 S HN 0.696 nan 8.310 nan 0.000 0.467 50 R N 0.921 121.462 120.500 0.069 0.000 2.081 50 R HA -0.066 4.207 4.340 -0.112 0.000 0.235 50 R C 2.281 178.641 176.300 0.099 0.000 1.131 50 R CA 1.321 57.456 56.100 0.059 0.000 0.960 50 R CB -0.237 30.062 30.300 -0.002 0.000 0.856 50 R HN 0.523 nan 8.270 nan 0.000 0.436 51 E N 0.272 120.529 120.200 0.095 0.000 2.204 51 E HA -0.202 4.080 4.350 -0.112 0.000 0.194 51 E C 2.042 178.706 176.600 0.108 0.000 0.989 51 E CA 0.948 57.406 56.400 0.097 0.000 0.824 51 E CB 0.106 29.858 29.700 0.086 0.000 0.756 51 E HN 0.422 nan 8.360 nan 0.000 0.477 52 Q N 0.073 119.975 119.800 0.171 0.000 2.083 52 Q HA -0.096 4.176 4.340 -0.112 0.000 0.198 52 Q C 2.378 178.539 176.000 0.268 0.000 0.969 52 Q CA 0.968 56.923 55.803 0.254 0.000 0.838 52 Q CB 0.099 29.013 28.738 0.293 0.000 0.900 52 Q HN 0.129 nan 8.270 nan 0.000 0.436 53 V N 1.151 121.268 119.914 0.337 0.000 2.282 53 V HA -0.340 3.713 4.120 -0.112 0.000 0.249 53 V C 2.329 178.530 176.094 0.178 0.000 1.057 53 V CA 2.281 64.746 62.300 0.274 0.000 1.032 53 V CB -0.586 31.364 31.823 0.212 0.000 0.645 53 V HN 0.385 nan 8.190 nan 0.000 0.447 54 Q N -0.309 119.582 119.800 0.151 0.000 2.084 54 Q HA -0.178 4.095 4.340 -0.112 0.000 0.202 54 Q C 2.082 178.176 176.000 0.156 0.000 0.978 54 Q CA 1.915 57.797 55.803 0.130 0.000 0.844 54 Q CB -0.273 28.531 28.738 0.110 0.000 0.898 54 Q HN 0.631 nan 8.270 nan 0.000 0.426 55 L N -0.320 120.988 121.223 0.142 0.000 2.027 55 L HA -0.169 4.104 4.340 -0.112 0.000 0.206 55 L C 2.367 179.469 176.870 0.388 0.000 1.074 55 L CA 0.944 55.880 54.840 0.159 0.000 0.745 55 L CB -0.519 41.420 42.059 -0.200 0.000 0.898 55 L HN 0.335 nan 8.230 nan 0.000 0.433 56 L N -0.334 121.030 121.223 0.235 0.000 2.079 56 L HA -0.236 4.036 4.340 -0.112 0.000 0.210 56 L C 2.530 179.515 176.870 0.192 0.000 1.081 56 L CA 1.419 56.381 54.840 0.203 0.000 0.752 56 L CB -0.525 41.571 42.059 0.062 0.000 0.896 56 L HN 0.341 nan 8.230 nan 0.000 0.433 57 E N -0.220 120.082 120.200 0.169 0.000 2.106 57 E HA -0.178 4.104 4.350 -0.112 0.000 0.192 57 E C 2.028 178.706 176.600 0.130 0.000 0.984 57 E CA 1.574 58.052 56.400 0.129 0.000 0.806 57 E CB -0.041 29.726 29.700 0.112 0.000 0.750 57 E HN 0.501 nan 8.360 nan 0.000 0.458 58 V N -1.110 118.913 119.914 0.182 0.000 3.573 58 V HA 0.046 4.099 4.120 -0.112 0.000 0.270 58 V C 0.937 177.100 176.094 0.116 0.000 1.221 58 V CA -0.083 62.309 62.300 0.154 0.000 1.163 58 V CB -0.299 31.637 31.823 0.187 0.000 0.847 58 V HN -0.147 nan 8.190 nan 0.000 0.468 59 V N 4.006 123.996 119.914 0.127 0.000 2.434 59 V HA 0.181 4.233 4.120 -0.112 0.000 0.281 59 V C -1.931 174.143 176.094 -0.033 0.000 1.005 59 V CA -0.721 61.569 62.300 -0.017 0.000 1.089 59 V CB 0.016 31.832 31.823 -0.013 0.000 0.978 59 V HN 0.481 nan 8.190 nan 0.000 0.474 60 P HA 0.428 nan 4.420 nan 0.000 0.280 60 P C 0.677 177.942 177.300 -0.057 0.000 1.244 60 P CA 1.023 64.094 63.100 -0.048 0.000 0.784 60 P CB 1.050 32.718 31.700 -0.054 0.000 0.913 61 G N 3.030 111.808 108.800 -0.037 0.000 2.552 61 G HA2 -0.296 3.597 3.960 -0.112 0.000 0.265 61 G HA3 -0.296 3.597 3.960 -0.112 0.000 0.265 61 G C -0.142 174.733 174.900 -0.042 0.000 1.234 61 G CA -0.081 44.997 45.100 -0.038 0.000 0.944 61 G HN 0.623 nan 8.290 nan 0.000 0.568 62 L N -1.074 120.120 121.223 -0.047 0.000 3.742 62 L HA -0.241 4.032 4.340 -0.112 0.000 0.431 62 L C 2.146 178.996 176.870 -0.033 0.000 1.220 62 L CA 0.993 55.803 54.840 -0.049 0.000 0.863 62 L CB -1.099 40.917 42.059 -0.071 0.000 1.751 62 L HN 0.683 nan 8.230 nan 0.000 0.922 63 Q N 0.411 120.197 119.800 -0.023 0.000 2.030 63 Q HA -0.197 4.075 4.340 -0.112 0.000 0.204 63 Q C 2.331 178.325 176.000 -0.011 0.000 0.986 63 Q CA 2.330 58.125 55.803 -0.013 0.000 0.843 63 Q CB -0.087 28.646 28.738 -0.009 0.000 0.904 63 Q HN 0.766 nan 8.270 nan 0.000 0.420 64 A N 1.476 124.287 122.820 -0.015 0.000 1.892 64 A HA -0.236 4.017 4.320 -0.112 0.000 0.218 64 A C 1.845 179.419 177.584 -0.017 0.000 1.188 64 A CA 2.087 54.115 52.037 -0.014 0.000 0.631 64 A CB -0.657 18.333 19.000 -0.017 0.000 0.822 64 A HN 0.311 nan 8.150 nan 0.000 0.447 65 D N -0.476 119.908 120.400 -0.027 0.000 2.117 65 D HA -0.109 4.464 4.640 -0.112 0.000 0.197 65 D C 1.954 178.237 176.300 -0.029 0.000 0.987 65 D CA 1.440 55.419 54.000 -0.036 0.000 0.829 65 D CB -0.275 40.495 40.800 -0.051 0.000 0.961 65 D HN 0.529 nan 8.370 nan 0.000 0.460 66 K N 0.336 120.725 120.400 -0.019 0.000 2.148 66 K HA -0.090 4.162 4.320 -0.112 0.000 0.204 66 K C 1.514 178.121 176.600 0.013 0.000 1.050 66 K CA 0.887 57.172 56.287 -0.004 0.000 0.942 66 K CB 0.155 32.657 32.500 0.004 0.000 0.724 66 K HN 0.063 nan 8.250 nan 0.000 0.446 67 D N 0.702 121.108 120.400 0.010 0.000 2.123 67 D HA -0.091 4.482 4.640 -0.112 0.000 0.200 67 D C 1.864 178.180 176.300 0.027 0.000 0.976 67 D CA 1.207 55.219 54.000 0.020 0.000 0.831 67 D CB -0.027 40.781 40.800 0.013 0.000 0.974 67 D HN 0.163 nan 8.370 nan 0.000 0.469 68 M N -0.048 119.562 119.600 0.016 0.000 2.175 68 M HA -0.105 4.308 4.480 -0.112 0.000 0.264 68 M C 2.110 178.436 176.300 0.044 0.000 1.063 68 M CA 0.701 56.015 55.300 0.023 0.000 1.119 68 M CB -0.071 32.529 32.600 -0.001 0.000 1.377 68 M HN 0.012 nan 8.290 nan 0.000 0.415 69 L N 0.492 121.726 121.223 0.019 0.000 2.056 69 L HA 0.015 4.287 4.340 -0.112 0.000 0.207 69 L C 2.330 179.269 176.870 0.115 0.000 1.078 69 L CA 1.985 56.845 54.840 0.034 0.000 0.749 69 L CB -1.182 40.859 42.059 -0.031 0.000 0.901 69 L HN 0.226 nan 8.230 nan 0.000 0.433 70 G N -0.918 107.934 108.800 0.087 0.000 2.440 70 G HA2 -0.290 3.603 3.960 -0.112 0.000 0.218 70 G HA3 -0.290 3.603 3.960 -0.112 0.000 0.218 70 G C 1.590 176.551 174.900 0.101 0.000 1.154 70 G CA 0.829 45.990 45.100 0.102 0.000 0.767 70 G HN 0.627 nan 8.290 nan 0.000 0.552 71 A N -0.300 122.571 122.820 0.085 0.000 1.969 71 A HA 0.012 4.265 4.320 -0.112 0.000 0.218 71 A C 2.178 179.804 177.584 0.070 0.000 1.169 71 A CA 1.619 53.695 52.037 0.064 0.000 0.635 71 A CB -0.573 18.459 19.000 0.053 0.000 0.810 71 A HN 0.502 nan 8.150 nan 0.000 0.445 72 Y N 0.395 120.686 120.300 -0.016 0.000 2.200 72 Y HA -0.102 4.380 4.550 -0.113 0.000 0.290 72 Y C 1.888 177.753 175.900 -0.059 0.000 1.137 72 Y CA 1.824 59.899 58.100 -0.042 0.000 1.163 72 Y CB -0.181 38.256 38.460 -0.038 0.000 0.988 72 Y HN 0.206 nan 8.280 nan 0.000 0.518 73 L N -0.157 121.139 121.223 0.122 0.000 2.156 73 L HA -0.150 4.122 4.340 -0.112 0.000 0.208 73 L C 2.275 179.149 176.870 0.006 0.000 1.095 73 L CA 1.352 56.259 54.840 0.113 0.000 0.770 73 L CB -0.463 41.813 42.059 0.362 0.000 0.914 73 L HN 0.253 nan 8.230 nan 0.000 0.439 74 E N 0.009 120.217 120.200 0.013 0.000 2.077 74 E HA -0.277 4.006 4.350 -0.112 0.000 0.193 74 E C 2.018 178.567 176.600 -0.085 0.000 0.989 74 E CA 1.341 57.738 56.400 -0.005 0.000 0.800 74 E CB 0.070 29.778 29.700 0.014 0.000 0.746 74 E HN 0.331 nan 8.360 nan 0.000 0.452 75 E N 1.027 121.131 120.200 -0.160 0.000 2.077 75 E HA -0.173 4.110 4.350 -0.112 0.000 0.193 75 E C 1.946 178.353 176.600 -0.322 0.000 0.989 75 E CA 1.180 57.454 56.400 -0.210 0.000 0.800 75 E CB 0.064 29.629 29.700 -0.225 0.000 0.746 75 E HN -0.011 nan 8.360 nan 0.000 0.452 76 R N 0.220 120.377 120.500 -0.571 0.000 2.105 76 R HA -0.062 4.211 4.340 -0.112 0.000 0.239 76 R C 2.257 178.194 176.300 -0.604 0.000 1.135 76 R CA 1.264 56.830 56.100 -0.891 0.000 0.967 76 R CB -0.960 28.327 30.300 -1.689 0.000 0.861 76 R HN 0.348 nan 8.270 nan 0.000 0.442 77 A N 1.038 123.698 122.820 -0.267 0.000 1.902 77 A HA -0.154 4.099 4.320 -0.112 0.000 0.217 77 A C 2.283 179.962 177.584 0.159 0.000 1.181 77 A CA 1.223 53.348 52.037 0.146 0.000 0.623 77 A CB -0.366 18.735 19.000 0.169 0.000 0.818 77 A HN 0.220 nan 8.150 nan 0.000 0.443 78 R N -0.436 120.087 120.500 0.039 0.000 2.073 78 R HA -0.127 4.146 4.340 -0.112 0.000 0.234 78 R C 2.178 178.508 176.300 0.051 0.000 1.134 78 R CA 1.649 57.775 56.100 0.043 0.000 0.952 78 R CB -0.324 29.973 30.300 -0.005 0.000 0.850 78 R HN 0.685 nan 8.270 nan 0.000 0.433 79 E N -0.248 119.956 120.200 0.007 0.000 2.085 79 E HA -0.253 4.030 4.350 -0.112 0.000 0.194 79 E C 1.665 178.328 176.600 0.106 0.000 0.994 79 E CA 1.140 57.548 56.400 0.013 0.000 0.801 79 E CB -0.207 29.462 29.700 -0.051 0.000 0.743 79 E HN 0.471 nan 8.360 nan 0.000 0.453 80 W N 2.146 123.475 121.300 0.048 0.000 2.355 80 W HA -0.184 4.411 4.660 -0.108 0.000 0.309 80 W C 0.918 177.492 176.519 0.091 0.000 1.206 80 W CA 1.413 58.847 57.345 0.148 0.000 1.284 80 W CB -0.134 29.539 29.460 0.355 0.000 1.145 80 W HN 0.039 nan 8.180 nan 0.000 0.502 81 D N 0.386 120.964 120.400 0.297 0.000 2.348 81 D HA -0.033 4.539 4.640 -0.112 0.000 0.216 81 D C 1.929 178.238 176.300 0.016 0.000 0.970 81 D CA 1.204 55.300 54.000 0.160 0.000 0.889 81 D CB -0.307 40.610 40.800 0.195 0.000 0.912 81 D HN 0.167 nan 8.370 nan 0.000 0.524 82 A N 0.161 122.979 122.820 -0.003 0.000 2.275 82 A HA 0.032 4.285 4.320 -0.112 0.000 0.212 82 A C 1.010 178.546 177.584 -0.080 0.000 1.201 82 A CA -0.126 51.891 52.037 -0.033 0.000 0.843 82 A CB -0.027 18.963 19.000 -0.017 0.000 0.873 82 A HN 0.093 nan 8.150 nan 0.000 0.492 83 Q N 0.723 120.434 119.800 -0.149 0.000 2.364 83 Q HA 0.194 4.466 4.340 -0.112 0.000 0.267 83 Q C -2.235 173.665 176.000 -0.167 0.000 0.999 83 Q CA -1.318 54.369 55.803 -0.194 0.000 0.886 83 Q CB 0.283 28.812 28.738 -0.348 0.000 1.243 83 Q HN 0.165 nan 8.270 nan 0.000 0.415 84 P HA 0.107 nan 4.420 nan 0.000 0.247 84 P C -1.111 176.118 177.300 -0.118 0.000 1.756 84 P CA 0.077 63.114 63.100 -0.104 0.000 1.117 84 P CB 0.389 32.043 31.700 -0.076 0.000 1.869 85 Q N 1.807 121.524 119.800 -0.138 0.000 2.567 85 Q HA 0.320 4.593 4.340 -0.112 0.000 0.233 85 Q C -1.206 174.722 176.000 -0.120 0.000 0.833 85 Q CA -0.111 55.612 55.803 -0.133 0.000 0.844 85 Q CB 1.875 30.508 28.738 -0.176 0.000 1.423 85 Q HN 0.348 nan 8.270 nan 0.000 0.442 86 Q N 2.906 122.657 119.800 -0.082 0.000 2.290 86 Q HA 0.725 4.998 4.340 -0.112 0.000 0.259 86 Q C -2.434 173.533 176.000 -0.055 0.000 0.941 86 Q CA -1.368 54.397 55.803 -0.063 0.000 0.912 86 Q CB 0.542 29.253 28.738 -0.045 0.000 1.244 86 Q HN 0.377 nan 8.270 nan 0.000 0.441 87 P HA 0.549 nan 4.420 nan 0.000 0.300 87 P C -0.626 176.625 177.300 -0.081 0.000 1.326 87 P CA -0.765 62.303 63.100 -0.053 0.000 0.844 87 P CB 0.932 32.613 31.700 -0.031 0.000 0.992 88 L N 4.814 125.976 121.223 -0.102 0.000 2.499 88 L HA 0.021 4.294 4.340 -0.112 0.000 0.281 88 L C -0.853 175.944 176.870 -0.121 0.000 1.234 88 L CA -0.871 53.877 54.840 -0.154 0.000 0.839 88 L CB 0.030 41.995 42.059 -0.157 0.000 1.104 88 L HN 0.404 nan 8.230 nan 0.000 0.500 89 P HA -0.080 nan 4.420 nan 0.000 0.218 89 P C -1.286 175.932 177.300 -0.136 0.000 1.149 89 P CA 1.233 64.195 63.100 -0.230 0.000 0.817 89 P CB 0.159 31.605 31.700 -0.424 0.000 0.785 90 Y N -4.946 115.467 120.300 0.188 0.000 2.750 90 Y HA 0.555 5.040 4.550 -0.109 0.000 0.335 90 Y C -0.080 175.981 175.900 0.269 0.000 1.252 90 Y CA -1.643 56.467 58.100 0.017 0.000 1.064 90 Y CB -0.161 38.252 38.460 -0.078 0.000 1.321 90 Y HN -0.288 nan 8.280 nan 0.000 0.451 91 T N -2.324 112.495 114.554 0.442 0.000 2.912 91 T HA 0.354 4.637 4.350 -0.112 0.000 0.280 91 T C 1.030 175.899 174.700 0.281 0.000 0.989 91 T CA -0.064 62.312 62.100 0.460 0.000 0.995 91 T CB 1.292 70.377 68.868 0.360 0.000 1.077 91 T HN 1.139 nan 8.240 nan 0.000 0.531 92 S N 0.227 116.065 115.700 0.230 0.000 2.447 92 S HA -0.019 4.384 4.470 -0.112 0.000 0.233 92 S C 2.296 176.865 174.600 -0.053 0.000 1.006 92 S CA 0.550 58.771 58.200 0.034 0.000 0.957 92 S CB -1.082 62.273 63.200 0.259 0.000 0.773 92 S HN 1.006 nan 8.310 nan 0.000 0.507 93 A N 1.598 124.400 122.820 -0.029 0.000 1.930 93 A HA -0.031 4.222 4.320 -0.112 0.000 0.217 93 A C 1.898 179.304 177.584 -0.297 0.000 1.175 93 A CA 1.568 53.505 52.037 -0.166 0.000 0.627 93 A CB -1.009 17.878 19.000 -0.189 0.000 0.815 93 A HN 0.688 nan 8.150 nan 0.000 0.443 94 H N -0.165 118.760 119.070 -0.241 0.000 2.299 94 H HA -0.002 4.486 4.556 -0.113 0.000 0.302 94 H C 1.948 177.084 175.328 -0.320 0.000 1.078 94 H CA 1.844 57.692 56.048 -0.333 0.000 1.323 94 H CB -0.245 29.289 29.762 -0.379 0.000 1.381 94 H HN 0.422 nan 8.280 nan 0.000 0.498 95 I N 0.540 120.932 120.570 -0.296 0.000 2.113 95 I HA -0.340 3.763 4.170 -0.112 0.000 0.242 95 I C 1.862 177.438 176.117 -0.901 0.000 1.064 95 I CA 1.643 62.579 61.300 -0.607 0.000 1.320 95 I CB -0.282 37.206 38.000 -0.854 0.000 1.028 95 I HN 0.218 nan 8.210 nan 0.000 0.406 96 R N 0.611 120.588 120.500 -0.871 0.000 2.313 96 R HA 0.086 4.359 4.340 -0.112 0.000 0.199 96 R C 1.257 177.098 176.300 -0.765 0.000 0.958 96 R CA 0.620 55.970 56.100 -1.250 0.000 1.047 96 R CB 0.052 30.047 30.300 -0.508 0.000 0.955 96 R HN 0.580 nan 8.270 nan 0.000 0.481 97 G N 0.759 109.281 108.800 -0.464 0.000 2.147 97 G HA2 -0.256 3.637 3.960 -0.112 0.000 0.244 97 G HA3 -0.256 3.637 3.960 -0.112 0.000 0.244 97 G C 0.517 175.317 174.900 -0.167 0.000 1.005 97 G CA 0.004 44.977 45.100 -0.212 0.000 0.713 97 G HN 0.307 nan 8.290 nan 0.000 0.515 98 L N -0.832 120.262 121.223 -0.216 0.000 2.477 98 L HA 0.348 4.621 4.340 -0.112 0.000 0.220 98 L C 1.343 178.082 176.870 -0.218 0.000 1.106 98 L CA 1.184 55.922 54.840 -0.171 0.000 0.851 98 L CB 0.540 42.513 42.059 -0.144 0.000 0.994 98 L HN 0.334 nan 8.230 nan 0.000 0.462 99 T N -0.917 113.434 114.554 -0.338 0.000 2.816 99 T HA 0.648 4.931 4.350 -0.112 0.000 0.299 99 T C -1.000 173.383 174.700 -0.527 0.000 1.230 99 T CA 0.148 61.991 62.100 -0.429 0.000 1.007 99 T CB 1.961 70.502 68.868 -0.544 0.000 1.289 99 T HN 0.342 nan 8.240 nan 0.000 0.508 100 G N 2.625 111.171 108.800 -0.424 0.000 2.911 100 G HA2 0.235 4.128 3.960 -0.112 0.000 0.686 100 G HA3 0.235 4.128 3.960 -0.112 0.000 0.686 100 G C -0.960 173.909 174.900 -0.052 0.000 1.136 100 G CA -0.026 44.887 45.100 -0.311 0.000 0.764 100 G HN 1.002 nan 8.290 nan 0.000 0.626 101 D N 0.060 120.487 120.400 0.045 0.000 2.560 101 D HA 0.403 4.976 4.640 -0.112 0.000 0.277 101 D C 1.479 177.806 176.300 0.044 0.000 1.194 101 D CA -0.170 53.844 54.000 0.024 0.000 1.092 101 D CB 0.145 40.948 40.800 0.005 0.000 1.169 101 D HN 0.516 nan 8.370 nan 0.000 0.607 102 Q N -1.019 118.759 119.800 -0.036 0.000 2.124 102 Q HA -0.106 4.167 4.340 -0.112 0.000 0.202 102 Q C 1.976 177.965 176.000 -0.018 0.000 0.977 102 Q CA 1.685 57.433 55.803 -0.090 0.000 0.850 102 Q CB -0.340 28.326 28.738 -0.120 0.000 0.901 102 Q HN 0.580 nan 8.270 nan 0.000 0.429 103 A N 0.108 122.944 122.820 0.028 0.000 1.902 103 A HA -0.194 4.059 4.320 -0.112 0.000 0.217 103 A C 1.795 179.405 177.584 0.044 0.000 1.181 103 A CA 1.213 53.274 52.037 0.040 0.000 0.623 103 A CB -0.883 18.149 19.000 0.055 0.000 0.818 103 A HN 0.599 nan 8.150 nan 0.000 0.443 104 F N 1.179 121.102 119.950 -0.045 0.000 2.102 104 F HA -0.092 4.369 4.527 -0.110 0.000 0.298 104 F C 2.503 178.246 175.800 -0.095 0.000 1.105 104 F CA 1.291 59.258 58.000 -0.055 0.000 1.239 104 F CB -0.597 38.393 39.000 -0.017 0.000 0.991 104 F HN 0.242 nan 8.300 nan 0.000 0.474 105 A N 0.957 123.671 122.820 -0.177 0.000 1.940 105 A HA -0.179 4.073 4.320 -0.112 0.000 0.219 105 A C 2.178 179.578 177.584 -0.308 0.000 1.176 105 A CA 2.121 53.983 52.037 -0.291 0.000 0.631 105 A CB -1.564 17.353 19.000 -0.139 0.000 0.814 105 A HN 0.689 nan 8.150 nan 0.000 0.446 106 I N -1.368 119.090 120.570 -0.187 0.000 3.059 106 I HA 0.048 4.151 4.170 -0.112 0.000 0.270 106 I C 1.223 177.182 176.117 -0.263 0.000 1.238 106 I CA 0.572 61.789 61.300 -0.139 0.000 1.478 106 I CB -0.519 37.502 38.000 0.035 0.000 1.097 106 I HN 0.230 nan 8.210 nan 0.000 0.455 107 S N 1.471 116.993 115.700 -0.297 0.000 2.573 107 S HA 0.405 4.808 4.470 -0.112 0.000 0.277 107 S C 1.569 175.923 174.600 -0.411 0.000 1.346 107 S CA -0.159 57.866 58.200 -0.293 0.000 1.034 107 S CB 1.308 64.369 63.200 -0.233 0.000 0.879 107 S HN 0.454 nan 8.310 nan 0.000 0.528 108 A N 1.805 124.437 122.820 -0.315 0.000 1.917 108 A HA -0.169 4.084 4.320 -0.112 0.000 0.219 108 A C 2.253 179.662 177.584 -0.292 0.000 1.182 108 A CA 2.029 53.880 52.037 -0.310 0.000 0.633 108 A CB -1.154 17.743 19.000 -0.171 0.000 0.819 108 A HN 0.865 nan 8.150 nan 0.000 0.448 109 Q N -0.429 119.225 119.800 -0.242 0.000 2.079 109 Q HA 0.006 4.279 4.340 -0.112 0.000 0.200 109 Q C 2.182 177.840 176.000 -0.570 0.000 0.974 109 Q CA 1.613 57.306 55.803 -0.184 0.000 0.840 109 Q CB -0.828 27.938 28.738 0.047 0.000 0.898 109 Q HN 0.628 nan 8.270 nan 0.000 0.430 110 G N 0.332 108.548 108.800 -0.974 0.000 2.404 110 G HA2 -0.261 3.631 3.960 -0.112 0.000 0.215 110 G HA3 -0.261 3.631 3.960 -0.112 0.000 0.215 110 G C 1.355 175.806 174.900 -0.748 0.000 1.174 110 G CA 0.515 44.762 45.100 -1.420 0.000 0.780 110 G HN 0.202 nan 8.290 nan 0.000 0.537 111 R N 0.160 120.302 120.500 -0.596 0.000 2.096 111 R HA -0.024 4.248 4.340 -0.112 0.000 0.235 111 R C 2.452 178.530 176.300 -0.371 0.000 1.127 111 R CA 1.320 57.136 56.100 -0.474 0.000 0.968 111 R CB -0.248 29.698 30.300 -0.591 0.000 0.861 111 R HN 0.560 nan 8.270 nan 0.000 0.440 112 E N 0.734 120.727 120.200 -0.346 0.000 2.047 112 E HA -0.165 4.118 4.350 -0.112 0.000 0.191 112 E C 1.927 178.342 176.600 -0.309 0.000 0.987 112 E CA 1.111 57.375 56.400 -0.227 0.000 0.799 112 E CB -0.039 29.616 29.700 -0.076 0.000 0.752 112 E HN 0.336 nan 8.360 nan 0.000 0.449 113 A N 1.177 123.639 122.820 -0.595 0.000 1.933 113 A HA -0.081 4.172 4.320 -0.112 0.000 0.218 113 A C 2.366 179.679 177.584 -0.453 0.000 1.175 113 A CA 1.712 53.272 52.037 -0.795 0.000 0.628 113 A CB -0.686 17.635 19.000 -1.131 0.000 0.814 113 A HN 0.424 nan 8.150 nan 0.000 0.444 114 A N -1.299 121.320 122.820 -0.335 0.000 1.969 114 A HA -0.128 4.125 4.320 -0.112 0.000 0.218 114 A C 2.083 179.593 177.584 -0.123 0.000 1.169 114 A CA 1.466 53.403 52.037 -0.167 0.000 0.635 114 A CB -0.324 18.579 19.000 -0.162 0.000 0.810 114 A HN 0.489 nan 8.150 nan 0.000 0.445 115 Q N -0.400 119.301 119.800 -0.165 0.000 2.187 115 Q HA -0.038 4.234 4.340 -0.112 0.000 0.199 115 Q C 2.289 178.230 176.000 -0.099 0.000 0.957 115 Q CA 1.260 56.997 55.803 -0.109 0.000 0.857 115 Q CB -0.562 28.119 28.738 -0.095 0.000 0.929 115 Q HN 0.493 nan 8.270 nan 0.000 0.453 116 V N 0.900 120.700 119.914 -0.189 0.000 2.295 116 V HA -0.225 3.828 4.120 -0.112 0.000 0.246 116 V C 2.072 177.880 176.094 -0.477 0.000 1.049 116 V CA 1.648 63.759 62.300 -0.314 0.000 1.024 116 V CB -0.701 30.823 31.823 -0.498 0.000 0.648 116 V HN 0.187 nan 8.190 nan 0.000 0.447 117 F N 1.374 120.948 119.950 -0.626 0.000 2.095 117 F HA -0.178 4.283 4.527 -0.110 0.000 0.298 117 F C 2.637 178.431 175.800 -0.010 0.000 1.104 117 F CA 2.101 59.847 58.000 -0.423 0.000 1.232 117 F CB -0.658 38.177 39.000 -0.274 0.000 0.987 117 F HN 0.015 nan 8.300 nan 0.000 0.475 118 R N 0.234 120.756 120.500 0.036 0.000 2.103 118 R HA -0.188 4.085 4.340 -0.112 0.000 0.242 118 R C 2.249 178.680 176.300 0.218 0.000 1.142 118 R CA 1.614 57.782 56.100 0.115 0.000 0.960 118 R CB -0.606 29.693 30.300 -0.002 0.000 0.858 118 R HN 0.321 nan 8.270 nan 0.000 0.439 119 A N 0.085 123.001 122.820 0.159 0.000 1.929 119 A HA -0.133 4.120 4.320 -0.112 0.000 0.216 119 A C 1.684 179.493 177.584 0.375 0.000 1.176 119 A CA 0.982 53.159 52.037 0.234 0.000 0.628 119 A CB -0.790 18.332 19.000 0.205 0.000 0.816 119 A HN 0.510 nan 8.150 nan 0.000 0.444 120 W N 0.212 121.611 121.300 0.164 0.000 2.335 120 W HA -0.123 4.471 4.660 -0.110 0.000 0.311 120 W C 2.066 178.680 176.519 0.158 0.000 1.213 120 W CA 0.824 58.300 57.345 0.220 0.000 1.274 120 W CB -1.089 28.528 29.460 0.262 0.000 1.148 120 W HN 0.298 nan 8.180 nan 0.000 0.498 121 I N -0.564 120.134 120.570 0.214 0.000 2.202 121 I HA -0.284 3.819 4.170 -0.112 0.000 0.242 121 I C 2.283 178.322 176.117 -0.129 0.000 1.091 121 I CA 1.678 62.916 61.300 -0.104 0.000 1.368 121 I CB -1.135 36.582 38.000 -0.471 0.000 1.058 121 I HN -0.152 nan 8.210 nan 0.000 0.410 122 T N 0.336 114.937 114.554 0.078 0.000 2.665 122 T HA -0.256 4.027 4.350 -0.112 0.000 0.268 122 T C 1.891 176.616 174.700 0.042 0.000 1.035 122 T CA 1.497 63.672 62.100 0.124 0.000 1.151 122 T CB -0.293 68.731 68.868 0.259 0.000 0.862 122 T HN 0.412 nan 8.240 nan 0.000 0.438 123 Q N 0.042 119.893 119.800 0.085 0.000 2.119 123 Q HA -0.015 4.257 4.340 -0.112 0.000 0.201 123 Q C 2.795 178.680 176.000 -0.192 0.000 0.972 123 Q CA 1.299 57.126 55.803 0.039 0.000 0.847 123 Q CB -0.441 28.402 28.738 0.175 0.000 0.903 123 Q HN 0.616 nan 8.270 nan 0.000 0.433 124 G N 1.171 109.740 108.800 -0.386 0.000 2.418 124 G HA2 -0.211 3.681 3.960 -0.112 0.000 0.217 124 G HA3 -0.211 3.681 3.960 -0.112 0.000 0.217 124 G C 1.460 176.073 174.900 -0.478 0.000 1.158 124 G CA 0.419 44.948 45.100 -0.952 0.000 0.771 124 G HN 0.164 nan 8.290 nan 0.000 0.545 125 L N -0.266 120.788 121.223 -0.282 0.000 2.083 125 L HA -0.048 4.225 4.340 -0.112 0.000 0.209 125 L C 3.083 179.874 176.870 -0.131 0.000 1.083 125 L CA 0.973 55.701 54.840 -0.187 0.000 0.752 125 L CB -0.331 41.638 42.059 -0.150 0.000 0.899 125 L HN 0.237 nan 8.230 nan 0.000 0.433 126 M N -0.614 118.922 119.600 -0.107 0.000 2.132 126 M HA -0.178 4.235 4.480 -0.112 0.000 0.263 126 M C 2.004 178.252 176.300 -0.086 0.000 1.065 126 M CA 1.534 56.797 55.300 -0.062 0.000 1.122 126 M CB -0.475 32.111 32.600 -0.023 0.000 1.365 126 M HN 0.233 nan 8.290 nan 0.000 0.411 127 N N 0.631 119.241 118.700 -0.150 0.000 2.104 127 N HA -0.119 4.554 4.740 -0.112 0.000 0.190 127 N C 1.540 176.978 175.510 -0.119 0.000 1.024 127 N CA 1.292 54.256 53.050 -0.143 0.000 0.853 127 N CB -0.410 37.933 38.487 -0.240 0.000 1.008 127 N HN 0.147 nan 8.380 nan 0.000 0.424 128 L N 0.795 121.927 121.223 -0.152 0.000 2.046 128 L HA -0.028 4.245 4.340 -0.112 0.000 0.208 128 L C 2.241 179.070 176.870 -0.068 0.000 1.077 128 L CA 1.322 56.098 54.840 -0.105 0.000 0.747 128 L CB -1.003 40.985 42.059 -0.119 0.000 0.896 128 L HN 0.105 nan 8.230 nan 0.000 0.432 129 A N -1.193 121.589 122.820 -0.063 0.000 1.933 129 A HA -0.244 4.009 4.320 -0.112 0.000 0.218 129 A C 2.201 179.767 177.584 -0.029 0.000 1.175 129 A CA 1.498 53.512 52.037 -0.039 0.000 0.628 129 A CB -0.472 18.511 19.000 -0.029 0.000 0.814 129 A HN 0.555 nan 8.150 nan 0.000 0.444 130 Q N -0.598 119.183 119.800 -0.031 0.000 2.297 130 Q HA 0.036 4.309 4.340 -0.112 0.000 0.204 130 Q C 1.828 177.817 176.000 -0.017 0.000 0.962 130 Q CA 0.764 56.556 55.803 -0.019 0.000 0.879 130 Q CB -0.244 28.484 28.738 -0.016 0.000 0.947 130 Q HN 0.676 nan 8.270 nan 0.000 0.462 131 L N -0.104 121.105 121.223 -0.023 0.000 2.141 131 L HA -0.192 4.080 4.340 -0.112 0.000 0.209 131 L C 2.892 179.754 176.870 -0.015 0.000 1.094 131 L CA 1.463 56.292 54.840 -0.017 0.000 0.763 131 L CB -0.387 41.660 42.059 -0.021 0.000 0.908 131 L HN 0.202 nan 8.230 nan 0.000 0.437 132 R N 0.417 120.907 120.500 -0.018 0.000 2.105 132 R HA 0.381 4.654 4.340 -0.112 0.000 0.214 132 R C 1.470 177.763 176.300 -0.012 0.000 1.091 132 R CA 0.632 56.722 56.100 -0.016 0.000 1.007 132 R CB -1.102 29.186 30.300 -0.020 0.000 0.912 132 R HN 0.337 nan 8.270 nan 0.000 0.450 133 A N 0.000 122.813 122.820 -0.011 0.000 2.254 133 A HA 0.000 4.253 4.320 -0.112 0.000 0.244 133 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 133 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486