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 1hi3_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKPPQFTWAQ WFETQHINMT SQQcTNAMQV INNYQRRcKN QNTFLLTTFA DATA SEQUENCE NVVNVcGNPN MTcPSNKTRK NcHHSGSQVP LIHcNLTTPS PQNISNcRYA DATA SEQUENCE QTPANMFYIV AcDNRDQRRD PPQYPVVPVH LDRII 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.184 176.300 -0.193 0.000 1.140 0 M CA 0.000 55.359 55.300 0.098 0.000 0.988 0 M CB 0.000 32.628 32.600 0.047 0.000 1.302 1 K N 1.314 121.403 120.400 -0.519 0.000 2.328 1 K HA 0.973 5.264 4.320 -0.049 0.000 0.246 1 K C -3.065 173.109 176.600 -0.711 0.000 0.955 1 K CA -1.555 54.016 56.287 -1.195 0.000 0.817 1 K CB 1.684 33.222 32.500 -1.602 0.000 1.208 1 K HN 0.399 nan 8.250 nan 0.000 0.432 2 P HA 0.053 nan 4.420 nan 0.000 0.270 2 P C -1.998 175.059 177.300 -0.405 0.000 1.223 2 P CA -1.331 61.545 63.100 -0.374 0.000 0.785 2 P CB 0.087 31.608 31.700 -0.297 0.000 0.923 3 P HA -0.167 nan 4.420 nan 0.000 0.221 3 P C 1.095 178.184 177.300 -0.353 0.000 1.150 3 P CA 1.313 64.231 63.100 -0.302 0.000 0.800 3 P CB -0.032 31.541 31.700 -0.211 0.000 0.787 4 Q N -0.248 119.251 119.800 -0.503 0.000 2.488 4 Q HA -0.021 4.290 4.340 -0.049 0.000 0.211 4 Q C -0.021 175.600 176.000 -0.633 0.000 0.967 4 Q CA 0.559 56.008 55.803 -0.589 0.000 0.926 4 Q CB -0.697 27.606 28.738 -0.725 0.000 0.992 4 Q HN 0.277 nan 8.270 nan 0.000 0.506 5 F N 1.580 121.373 119.950 -0.260 0.000 2.492 5 F HA 0.346 4.843 4.527 -0.050 0.000 0.327 5 F C 0.854 176.492 175.800 -0.270 0.000 1.079 5 F CA -1.085 56.785 58.000 -0.217 0.000 0.967 5 F CB 1.628 40.520 39.000 -0.180 0.000 1.169 5 F HN -0.143 nan 8.300 nan 0.000 0.472 6 T N -2.584 111.999 114.554 0.048 0.000 2.847 6 T HA 0.113 4.434 4.350 -0.049 0.000 0.279 6 T C 0.734 175.414 174.700 -0.033 0.000 0.984 6 T CA -0.554 61.511 62.100 -0.060 0.000 0.988 6 T CB 0.822 69.728 68.868 0.063 0.000 1.040 6 T HN 0.679 nan 8.240 nan 0.000 0.528 7 W N 0.331 121.713 121.300 0.137 0.000 2.338 7 W HA 0.038 4.667 4.660 -0.051 0.000 0.304 7 W C 2.870 179.502 176.519 0.189 0.000 1.212 7 W CA 0.843 58.273 57.345 0.141 0.000 1.264 7 W CB -0.600 28.878 29.460 0.030 0.000 1.142 7 W HN 0.899 nan 8.180 nan 0.000 0.512 8 A N -0.063 122.976 122.820 0.364 0.000 1.898 8 A HA -0.246 4.044 4.320 -0.049 0.000 0.216 8 A C 1.838 179.629 177.584 0.344 0.000 1.181 8 A CA 1.678 53.926 52.037 0.352 0.000 0.620 8 A CB -0.806 18.386 19.000 0.319 0.000 0.819 8 A HN 0.415 nan 8.150 nan 0.000 0.442 9 Q N -1.726 118.207 119.800 0.222 0.000 2.167 9 Q HA -0.162 4.149 4.340 -0.049 0.000 0.202 9 Q C 1.978 177.991 176.000 0.023 0.000 0.970 9 Q CA 1.261 57.128 55.803 0.106 0.000 0.855 9 Q CB -0.197 28.639 28.738 0.162 0.000 0.911 9 Q HN 0.915 nan 8.270 nan 0.000 0.438 10 W N 0.065 121.300 121.300 -0.108 0.000 2.409 10 W HA -0.174 4.454 4.660 -0.053 0.000 0.299 10 W C 1.685 178.160 176.519 -0.074 0.000 1.203 10 W CA 0.512 57.734 57.345 -0.205 0.000 1.298 10 W CB -0.099 29.320 29.460 -0.068 0.000 1.127 10 W HN 0.149 nan 8.180 nan 0.000 0.528 11 F N 1.995 121.964 119.950 0.032 0.000 2.126 11 F HA -0.260 4.240 4.527 -0.045 0.000 0.299 11 F C 2.457 178.206 175.800 -0.084 0.000 1.096 11 F CA 2.638 60.635 58.000 -0.005 0.000 1.255 11 F CB -0.775 38.307 39.000 0.137 0.000 0.997 11 F HN -0.099 nan 8.300 nan 0.000 0.479 12 E N -0.653 119.654 120.200 0.178 0.000 2.077 12 E HA -0.197 4.124 4.350 -0.049 0.000 0.193 12 E C 2.028 178.509 176.600 -0.198 0.000 0.989 12 E CA 1.837 58.289 56.400 0.087 0.000 0.800 12 E CB -0.212 29.556 29.700 0.113 0.000 0.746 12 E HN 0.404 nan 8.360 nan 0.000 0.452 13 T N 0.643 114.984 114.554 -0.355 0.000 2.821 13 T HA -0.128 4.192 4.350 -0.049 0.000 0.267 13 T C 1.769 176.114 174.700 -0.591 0.000 1.046 13 T CA 1.157 62.986 62.100 -0.452 0.000 1.139 13 T CB -0.064 68.424 68.868 -0.634 0.000 0.871 13 T HN 0.238 nan 8.240 nan 0.000 0.454 14 Q N -0.488 118.721 119.800 -0.986 0.000 2.163 14 Q HA 0.002 4.313 4.340 -0.049 0.000 0.198 14 Q C 1.459 176.654 176.000 -1.342 0.000 0.954 14 Q CA 0.835 55.872 55.803 -1.277 0.000 0.851 14 Q CB 0.224 27.924 28.738 -1.730 0.000 0.928 14 Q HN 0.630 nan 8.270 nan 0.000 0.459 15 H N -1.775 116.826 119.070 -0.782 0.000 3.058 15 H HA 0.215 4.741 4.556 -0.049 0.000 0.266 15 H C 1.119 176.223 175.328 -0.373 0.000 1.135 15 H CA 0.067 55.672 56.048 -0.738 0.000 1.174 15 H CB 1.376 30.491 29.762 -1.078 0.000 1.581 15 H HN 0.126 nan 8.280 nan 0.000 0.553 16 I N 0.129 120.635 120.570 -0.107 0.000 3.873 16 I HA 0.018 4.159 4.170 -0.049 0.000 0.284 16 I C 0.197 176.356 176.117 0.070 0.000 1.186 16 I CA 0.255 61.572 61.300 0.028 0.000 1.362 16 I CB -0.267 37.795 38.000 0.104 0.000 1.432 16 I HN -0.056 nan 8.210 nan 0.000 0.454 17 N N 2.877 121.601 118.700 0.040 0.000 3.124 17 N HA 0.146 4.857 4.740 -0.049 0.000 0.284 17 N C 0.044 175.510 175.510 -0.073 0.000 1.209 17 N CA 0.172 53.216 53.050 -0.010 0.000 1.149 17 N CB 0.124 38.593 38.487 -0.030 0.000 1.434 17 N HN 0.272 nan 8.380 nan 0.000 0.529 18 M N 1.463 120.924 119.600 -0.232 0.000 2.455 18 M HA -0.012 4.439 4.480 -0.049 0.000 0.331 18 M C 1.232 177.285 176.300 -0.412 0.000 1.481 18 M CA 0.026 54.886 55.300 -0.735 0.000 1.362 18 M CB 0.220 32.243 32.600 -0.960 0.000 1.564 18 M HN 0.374 nan 8.290 nan 0.000 0.458 19 T N 0.177 114.543 114.554 -0.313 0.000 3.025 19 T HA -0.029 4.292 4.350 -0.049 0.000 0.270 19 T C 0.659 175.250 174.700 -0.182 0.000 1.126 19 T CA 0.866 62.855 62.100 -0.185 0.000 1.105 19 T CB -0.114 68.683 68.868 -0.118 0.000 0.884 19 T HN 0.574 nan 8.240 nan 0.000 0.522 20 S N -0.837 114.713 115.700 -0.250 0.000 2.533 20 S HA 0.315 4.756 4.470 -0.049 0.000 0.271 20 S C 0.140 174.597 174.600 -0.238 0.000 1.143 20 S CA -0.823 57.261 58.200 -0.194 0.000 0.891 20 S CB 1.862 64.972 63.200 -0.150 0.000 1.105 20 S HN 0.251 nan 8.310 nan 0.000 0.468 21 Q N 0.961 120.660 119.800 -0.167 0.000 2.488 21 Q HA -0.012 4.299 4.340 -0.049 0.000 0.211 21 Q C 0.187 176.108 176.000 -0.132 0.000 0.967 21 Q CA 0.633 56.343 55.803 -0.154 0.000 0.926 21 Q CB 0.053 28.733 28.738 -0.097 0.000 0.992 21 Q HN 0.616 nan 8.270 nan 0.000 0.506 22 Q N -0.626 119.099 119.800 -0.125 0.000 2.278 22 Q HA 0.099 4.410 4.340 -0.049 0.000 0.257 22 Q C 0.271 176.208 176.000 -0.106 0.000 0.928 22 Q CA -0.177 55.575 55.803 -0.083 0.000 0.932 22 Q CB 1.160 29.864 28.738 -0.056 0.000 1.221 22 Q HN 0.100 nan 8.270 nan 0.000 0.434 23 c N 2.220 120.784 118.600 -0.061 0.000 2.429 23 c HA -0.127 4.414 4.570 -0.049 0.000 0.277 23 c C 2.142 176.181 174.090 -0.085 0.000 1.262 23 c CA 1.438 57.725 56.329 -0.069 0.000 1.733 23 c CB -0.636 41.887 42.510 0.022 0.000 2.010 23 c HN 0.985 nan 8.230 nan 0.000 0.483 24 T N 1.495 116.069 114.554 0.034 0.000 2.684 24 T HA -0.157 4.164 4.350 -0.049 0.000 0.267 24 T C 1.612 176.314 174.700 0.005 0.000 1.036 24 T CA 1.693 63.853 62.100 0.101 0.000 1.148 24 T CB -0.361 68.576 68.868 0.114 0.000 0.863 24 T HN 0.539 nan 8.240 nan 0.000 0.436 25 N N 1.326 120.002 118.700 -0.039 0.000 2.135 25 N HA 0.040 4.751 4.740 -0.049 0.000 0.186 25 N C 2.203 177.649 175.510 -0.106 0.000 1.027 25 N CA 1.244 54.257 53.050 -0.062 0.000 0.849 25 N CB -0.677 37.769 38.487 -0.068 0.000 1.002 25 N HN 0.399 nan 8.380 nan 0.000 0.425 26 A N 1.624 124.342 122.820 -0.170 0.000 1.908 26 A HA -0.107 4.183 4.320 -0.049 0.000 0.218 26 A C 2.147 179.665 177.584 -0.111 0.000 1.181 26 A CA 1.366 53.263 52.037 -0.234 0.000 0.627 26 A CB -0.363 18.328 19.000 -0.515 0.000 0.818 26 A HN 0.103 nan 8.150 nan 0.000 0.445 27 M N -0.300 119.194 119.600 -0.177 0.000 2.374 27 M HA -0.123 4.328 4.480 -0.049 0.000 0.264 27 M C 2.083 178.317 176.300 -0.110 0.000 1.067 27 M CA 1.050 56.193 55.300 -0.262 0.000 1.103 27 M CB -1.409 30.647 32.600 -0.907 0.000 1.402 27 M HN 0.548 nan 8.290 nan 0.000 0.444 28 Q N -0.468 119.296 119.800 -0.060 0.000 2.181 28 Q HA -0.138 4.173 4.340 -0.049 0.000 0.205 28 Q C 2.181 178.160 176.000 -0.035 0.000 0.980 28 Q CA 1.373 57.166 55.803 -0.018 0.000 0.862 28 Q CB -0.308 28.416 28.738 -0.023 0.000 0.905 28 Q HN 0.351 nan 8.270 nan 0.000 0.429 29 V N 0.992 120.882 119.914 -0.041 0.000 2.261 29 V HA -0.268 3.823 4.120 -0.049 0.000 0.246 29 V C 2.141 178.281 176.094 0.075 0.000 1.047 29 V CA 1.698 63.976 62.300 -0.037 0.000 1.015 29 V CB -0.452 31.380 31.823 0.014 0.000 0.642 29 V HN 0.325 nan 8.190 nan 0.000 0.446 30 I N 0.485 121.107 120.570 0.086 0.000 2.179 30 I HA -0.208 3.933 4.170 -0.049 0.000 0.242 30 I C 2.375 178.646 176.117 0.258 0.000 1.088 30 I CA 1.474 62.869 61.300 0.159 0.000 1.357 30 I CB -0.560 37.399 38.000 -0.068 0.000 1.051 30 I HN 0.341 nan 8.210 nan 0.000 0.409 31 N N 1.062 119.842 118.700 0.134 0.000 2.120 31 N HA -0.161 4.549 4.740 -0.049 0.000 0.188 31 N C 1.549 177.132 175.510 0.123 0.000 1.024 31 N CA 1.229 54.365 53.050 0.143 0.000 0.852 31 N CB -0.646 37.917 38.487 0.127 0.000 1.003 31 N HN 0.330 nan 8.380 nan 0.000 0.424 32 N N -0.044 118.685 118.700 0.048 0.000 2.381 32 N HA -0.086 4.625 4.740 -0.049 0.000 0.182 32 N C 1.243 176.764 175.510 0.018 0.000 1.025 32 N CA 0.576 53.611 53.050 -0.024 0.000 0.888 32 N CB -0.202 38.197 38.487 -0.147 0.000 0.965 32 N HN 0.334 nan 8.380 nan 0.000 0.438 33 Y N 1.168 121.579 120.300 0.185 0.000 2.269 33 Y HA 0.139 4.661 4.550 -0.047 0.000 0.294 33 Y C 2.216 178.196 175.900 0.133 0.000 1.120 33 Y CA 0.703 58.933 58.100 0.216 0.000 1.159 33 Y CB -0.136 38.584 38.460 0.433 0.000 1.024 33 Y HN 0.096 nan 8.280 nan 0.000 0.532 34 Q N -0.262 119.750 119.800 0.352 0.000 2.389 34 Q HA -0.016 4.295 4.340 -0.049 0.000 0.204 34 Q C 0.038 176.121 176.000 0.138 0.000 0.944 34 Q CA 0.300 56.232 55.803 0.215 0.000 0.908 34 Q CB 0.340 29.250 28.738 0.287 0.000 1.002 34 Q HN 0.135 nan 8.270 nan 0.000 0.493 35 R N 0.392 120.970 120.500 0.131 0.000 3.532 35 R HA -0.154 4.157 4.340 -0.049 0.000 0.284 35 R C -0.483 175.866 176.300 0.083 0.000 1.140 35 R CA 1.089 57.241 56.100 0.086 0.000 0.768 35 R CB -2.503 27.834 30.300 0.063 0.000 1.252 35 R HN 0.595 nan 8.270 nan 0.000 0.454 36 R N -2.223 118.339 120.500 0.104 0.000 2.739 36 R HA 0.293 4.604 4.340 -0.049 0.000 0.266 36 R C -1.357 175.019 176.300 0.125 0.000 1.044 36 R CA -0.605 55.554 56.100 0.098 0.000 0.885 36 R CB 0.658 31.014 30.300 0.093 0.000 1.260 36 R HN 0.048 nan 8.270 nan 0.000 0.477 37 c N 2.926 121.597 118.600 0.118 0.000 2.322 37 c HA 0.275 4.816 4.570 -0.049 0.000 0.343 37 c C 0.631 174.830 174.090 0.182 0.000 1.190 37 c CA -0.325 56.106 56.329 0.170 0.000 1.704 37 c CB -0.373 42.206 42.510 0.115 0.000 2.293 37 c HN 0.627 nan 8.230 nan 0.000 0.523 38 K N 2.879 123.416 120.400 0.228 0.000 2.484 38 K HA -0.046 4.245 4.320 -0.049 0.000 0.280 38 K C 1.413 178.155 176.600 0.236 0.000 1.013 38 K CA 0.143 56.544 56.287 0.190 0.000 1.029 38 K CB 0.277 32.858 32.500 0.135 0.000 0.902 38 K HN 0.757 nan 8.250 nan 0.000 0.481 39 N N 2.718 121.503 118.700 0.142 0.000 2.270 39 N HA -0.130 4.581 4.740 -0.049 0.000 0.181 39 N C -0.316 175.271 175.510 0.129 0.000 1.016 39 N CA 1.030 54.141 53.050 0.103 0.000 0.870 39 N CB 0.380 38.906 38.487 0.065 0.000 0.979 39 N HN 0.560 nan 8.380 nan 0.000 0.431 40 Q N -0.146 119.720 119.800 0.110 0.000 2.309 40 Q HA 0.327 4.638 4.340 -0.049 0.000 0.273 40 Q C -2.081 173.887 176.000 -0.054 0.000 1.040 40 Q CA -0.609 55.211 55.803 0.029 0.000 0.834 40 Q CB 2.268 31.090 28.738 0.139 0.000 1.345 40 Q HN 0.133 nan 8.270 nan 0.000 0.414 41 N N 0.358 118.893 118.700 -0.274 0.000 2.452 41 N HA 0.370 5.081 4.740 -0.049 0.000 0.277 41 N C -1.929 173.366 175.510 -0.358 0.000 1.078 41 N CA -0.177 52.708 53.050 -0.276 0.000 0.947 41 N CB 2.154 40.416 38.487 -0.375 0.000 1.655 41 N HN 0.340 nan 8.380 nan 0.000 0.490 42 T N 2.786 117.251 114.554 -0.148 0.000 2.795 42 T HA 0.475 4.796 4.350 -0.049 0.000 0.282 42 T C -0.897 173.670 174.700 -0.222 0.000 0.980 42 T CA -0.035 62.044 62.100 -0.035 0.000 1.012 42 T CB 0.169 69.105 68.868 0.113 0.000 0.936 42 T HN 0.255 nan 8.240 nan 0.000 0.457 43 F N 2.633 122.565 119.950 -0.030 0.000 2.426 43 F HA 0.463 4.956 4.527 -0.056 0.000 0.348 43 F C 0.102 175.849 175.800 -0.088 0.000 1.124 43 F CA -1.098 56.850 58.000 -0.088 0.000 1.008 43 F CB 0.937 39.869 39.000 -0.114 0.000 1.139 43 F HN 0.255 nan 8.300 nan 0.000 0.452 44 L N 4.889 126.121 121.223 0.014 0.000 2.290 44 L HA 0.308 4.619 4.340 -0.049 0.000 0.284 44 L C -0.078 176.786 176.870 -0.010 0.000 1.078 44 L CA -0.516 54.287 54.840 -0.061 0.000 0.815 44 L CB 0.817 42.719 42.059 -0.262 0.000 1.162 44 L HN 0.518 nan 8.230 nan 0.000 0.435 45 L N 3.898 125.124 121.223 0.005 0.000 2.399 45 L HA 0.267 4.577 4.340 -0.049 0.000 0.257 45 L C 0.260 177.137 176.870 0.012 0.000 1.236 45 L CA 0.243 55.088 54.840 0.008 0.000 1.144 45 L CB -0.259 41.804 42.059 0.007 0.000 1.379 45 L HN 0.682 nan 8.230 nan 0.000 0.414 46 T N -0.492 114.066 114.554 0.008 0.000 2.762 46 T HA 0.437 4.758 4.350 -0.049 0.000 0.301 46 T C -0.335 174.388 174.700 0.038 0.000 1.299 46 T CA -0.355 61.761 62.100 0.026 0.000 1.005 46 T CB 1.925 70.809 68.868 0.027 0.000 1.377 46 T HN 0.424 nan 8.240 nan 0.000 0.504 47 T N 0.049 114.638 114.554 0.058 0.000 2.918 47 T HA 0.453 4.774 4.350 -0.049 0.000 0.283 47 T C 1.041 175.801 174.700 0.101 0.000 1.001 47 T CA -0.572 61.583 62.100 0.093 0.000 1.041 47 T CB 0.785 69.711 68.868 0.097 0.000 1.028 47 T HN 0.489 nan 8.240 nan 0.000 0.511 48 F N 1.920 121.882 119.950 0.020 0.000 2.126 48 F HA 0.044 4.540 4.527 -0.050 0.000 0.299 48 F C 2.536 178.277 175.800 -0.099 0.000 1.096 48 F CA 1.855 59.849 58.000 -0.010 0.000 1.255 48 F CB -0.805 38.192 39.000 -0.006 0.000 0.997 48 F HN 0.780 nan 8.300 nan 0.000 0.479 49 A N 0.199 123.074 122.820 0.091 0.000 1.933 49 A HA -0.204 4.086 4.320 -0.049 0.000 0.218 49 A C 2.029 179.572 177.584 -0.068 0.000 1.175 49 A CA 1.851 53.890 52.037 0.004 0.000 0.628 49 A CB -0.882 18.227 19.000 0.183 0.000 0.814 49 A HN 0.474 nan 8.150 nan 0.000 0.444 50 N N 0.239 118.930 118.700 -0.015 0.000 2.069 50 N HA -0.132 4.579 4.740 -0.049 0.000 0.191 50 N C 1.659 177.160 175.510 -0.016 0.000 1.031 50 N CA 1.725 54.783 53.050 0.012 0.000 0.852 50 N CB -0.626 37.899 38.487 0.063 0.000 1.018 50 N HN 0.263 nan 8.380 nan 0.000 0.423 51 V N 0.400 120.261 119.914 -0.088 0.000 2.358 51 V HA -0.138 3.952 4.120 -0.049 0.000 0.246 51 V C 2.390 178.320 176.094 -0.274 0.000 1.047 51 V CA 1.020 63.256 62.300 -0.107 0.000 1.035 51 V CB -0.587 31.111 31.823 -0.209 0.000 0.658 51 V HN 0.070 nan 8.190 nan 0.000 0.452 52 V N 0.763 120.395 119.914 -0.471 0.000 2.332 52 V HA -0.270 3.820 4.120 -0.049 0.000 0.248 52 V C 2.381 178.327 176.094 -0.247 0.000 1.055 52 V CA 2.197 64.218 62.300 -0.465 0.000 1.038 52 V CB -0.814 30.637 31.823 -0.620 0.000 0.651 52 V HN 0.581 nan 8.190 nan 0.000 0.450 53 N N -0.070 118.538 118.700 -0.154 0.000 2.244 53 N HA -0.103 4.607 4.740 -0.049 0.000 0.183 53 N C 1.719 177.176 175.510 -0.089 0.000 1.016 53 N CA 1.174 54.175 53.050 -0.082 0.000 0.866 53 N CB -0.203 38.268 38.487 -0.026 0.000 0.980 53 N HN 0.363 nan 8.380 nan 0.000 0.430 54 V N 0.635 120.503 119.914 -0.077 0.000 2.515 54 V HA -0.207 3.883 4.120 -0.049 0.000 0.250 54 V C 2.313 178.316 176.094 -0.152 0.000 1.058 54 V CA 0.951 63.215 62.300 -0.059 0.000 1.064 54 V CB -0.545 31.288 31.823 0.016 0.000 0.675 54 V HN 0.355 nan 8.190 nan 0.000 0.461 55 c N 0.903 119.335 118.600 -0.281 0.000 2.409 55 c HA -0.068 4.473 4.570 -0.049 0.000 0.284 55 c C 2.638 176.325 174.090 -0.671 0.000 1.354 55 c CA 0.864 56.818 56.329 -0.626 0.000 1.787 55 c CB -1.687 40.552 42.510 -0.452 0.000 1.900 55 c HN 0.683 nan 8.230 nan 0.000 0.520 56 G N 0.216 108.840 108.800 -0.293 0.000 2.920 56 G HA2 -0.005 3.925 3.960 -0.049 0.000 0.208 56 G HA3 -0.005 3.925 3.960 -0.049 0.000 0.208 56 G C 0.477 175.339 174.900 -0.062 0.000 1.159 56 G CA 0.047 45.054 45.100 -0.156 0.000 0.784 56 G HN 0.463 nan 8.290 nan 0.000 0.535 57 N N 1.017 119.699 118.700 -0.030 0.000 2.354 57 N HA 0.275 4.986 4.740 -0.049 0.000 0.246 57 N C -2.568 173.052 175.510 0.183 0.000 1.285 57 N CA -1.649 51.442 53.050 0.069 0.000 0.925 57 N CB 0.343 38.874 38.487 0.074 0.000 1.174 57 N HN -0.088 nan 8.380 nan 0.000 0.478 58 P HA 0.047 nan 4.420 nan 0.000 0.265 58 P C -0.581 176.758 177.300 0.065 0.000 1.187 58 P CA 0.118 63.265 63.100 0.079 0.000 0.766 58 P CB 0.298 32.005 31.700 0.012 0.000 0.820 59 N N 2.011 120.711 118.700 -0.001 0.000 2.479 59 N HA 0.375 5.086 4.740 -0.049 0.000 0.257 59 N C 0.090 175.497 175.510 -0.171 0.000 1.232 59 N CA 0.313 53.240 53.050 -0.204 0.000 0.920 59 N CB 0.001 38.418 38.487 -0.117 0.000 1.105 59 N HN 0.441 nan 8.380 nan 0.000 0.444 60 M N -2.088 117.373 119.600 -0.231 0.000 2.569 60 M HA 0.482 4.933 4.480 -0.049 0.000 0.279 60 M C -1.029 175.196 176.300 -0.126 0.000 1.253 60 M CA -0.876 54.342 55.300 -0.136 0.000 0.867 60 M CB 1.506 34.048 32.600 -0.097 0.000 1.727 60 M HN 0.119 nan 8.290 nan 0.000 0.467 61 T N 1.513 116.018 114.554 -0.083 0.000 2.916 61 T HA 0.187 4.507 4.350 -0.049 0.000 0.303 61 T C -0.293 174.372 174.700 -0.058 0.000 1.025 61 T CA -0.052 62.008 62.100 -0.067 0.000 1.142 61 T CB -0.202 68.636 68.868 -0.050 0.000 0.947 61 T HN 0.680 nan 8.240 nan 0.000 0.544 62 c N 7.637 126.204 118.600 -0.055 0.000 2.540 62 c HA 0.172 4.712 4.570 -0.049 0.000 0.377 62 c C -0.343 173.729 174.090 -0.030 0.000 1.274 62 c CA -1.391 54.914 56.329 -0.040 0.000 1.718 62 c CB -0.088 42.398 42.510 -0.041 0.000 2.391 62 c HN 0.714 nan 8.230 nan 0.000 0.565 63 P HA -0.094 nan 4.420 nan 0.000 0.219 63 P C 1.244 178.534 177.300 -0.017 0.000 1.146 63 P CA 1.382 64.472 63.100 -0.016 0.000 0.808 63 P CB 0.133 31.829 31.700 -0.007 0.000 0.779 64 S N -1.344 114.344 115.700 -0.018 0.000 2.478 64 S HA 0.019 4.459 4.470 -0.049 0.000 0.222 64 S C 1.000 175.580 174.600 -0.033 0.000 1.008 64 S CA 0.240 58.427 58.200 -0.021 0.000 0.928 64 S CB -0.401 62.789 63.200 -0.018 0.000 0.781 64 S HN 0.133 nan 8.310 nan 0.000 0.518 65 N N 1.380 120.055 118.700 -0.041 0.000 2.707 65 N HA 0.116 4.826 4.740 -0.049 0.000 0.249 65 N C 0.569 176.054 175.510 -0.041 0.000 1.299 65 N CA -0.219 52.803 53.050 -0.048 0.000 0.769 65 N CB 0.683 39.128 38.487 -0.070 0.000 1.236 65 N HN 0.206 nan 8.380 nan 0.000 0.524 66 K N -0.407 119.973 120.400 -0.033 0.000 2.293 66 K HA -0.190 4.101 4.320 -0.049 0.000 0.204 66 K C 1.045 177.625 176.600 -0.032 0.000 1.045 66 K CA 2.051 58.320 56.287 -0.031 0.000 0.933 66 K CB -0.404 32.081 32.500 -0.025 0.000 0.736 66 K HN 0.386 nan 8.250 nan 0.000 0.463 67 T N -1.299 113.235 114.554 -0.033 0.000 3.088 67 T HA 0.067 4.388 4.350 -0.049 0.000 0.259 67 T C 0.644 175.323 174.700 -0.036 0.000 1.122 67 T CA -0.437 61.644 62.100 -0.031 0.000 1.095 67 T CB 0.005 68.856 68.868 -0.028 0.000 0.930 67 T HN 0.067 nan 8.240 nan 0.000 0.508 68 R N 1.285 121.759 120.500 -0.042 0.000 2.368 68 R HA 0.507 4.818 4.340 -0.049 0.000 0.302 68 R C -0.049 176.218 176.300 -0.054 0.000 1.002 68 R CA -0.557 55.515 56.100 -0.046 0.000 0.929 68 R CB 1.448 31.718 30.300 -0.050 0.000 1.073 68 R HN 0.056 nan 8.270 nan 0.000 0.464 69 K N 1.686 122.052 120.400 -0.056 0.000 2.537 69 K HA 0.062 4.353 4.320 -0.049 0.000 0.206 69 K C 0.201 176.735 176.600 -0.109 0.000 1.041 69 K CA -0.006 56.235 56.287 -0.077 0.000 1.090 69 K CB 0.064 32.529 32.500 -0.058 0.000 0.833 69 K HN 0.507 nan 8.250 nan 0.000 0.493 70 N N -0.579 118.065 118.700 -0.094 0.000 2.279 70 N HA 0.047 4.757 4.740 -0.049 0.000 0.226 70 N C -0.526 174.876 175.510 -0.179 0.000 1.126 70 N CA -0.345 52.655 53.050 -0.084 0.000 0.846 70 N CB -0.803 37.689 38.487 0.009 0.000 1.050 70 N HN -0.034 nan 8.380 nan 0.000 0.502 71 c N 0.889 119.311 118.600 -0.296 0.000 2.351 71 c HA 0.497 5.037 4.570 -0.049 0.000 0.359 71 c C -0.177 173.532 174.090 -0.636 0.000 1.193 71 c CA -0.398 55.770 56.329 -0.268 0.000 2.270 71 c CB 0.391 42.833 42.510 -0.112 0.000 2.369 71 c HN 0.509 nan 8.230 nan 0.000 0.553 72 H N 0.748 119.818 119.070 0.000 0.000 2.865 72 H HA 0.280 4.806 4.556 -0.050 0.000 0.362 72 H C -0.918 174.415 175.328 0.007 0.000 1.114 72 H CA -0.417 55.633 56.048 0.003 0.000 1.208 72 H CB 1.334 31.085 29.762 -0.019 0.000 1.727 72 H HN 0.676 nan 8.280 nan 0.000 0.534 73 H N 1.896 120.962 119.070 -0.007 0.000 2.527 73 H HA 0.038 4.565 4.556 -0.048 0.000 0.321 73 H C 0.959 176.195 175.328 -0.153 0.000 1.087 73 H CA 0.282 56.275 56.048 -0.091 0.000 1.337 73 H CB 1.472 31.159 29.762 -0.126 0.000 1.440 73 H HN 0.782 nan 8.280 nan 0.000 0.490 74 S N 2.949 118.444 115.700 -0.343 0.000 2.419 74 S HA -0.123 4.318 4.470 -0.049 0.000 0.235 74 S C 1.811 176.410 174.600 -0.002 0.000 1.019 74 S CA 0.967 58.905 58.200 -0.436 0.000 0.982 74 S CB -0.310 62.233 63.200 -1.094 0.000 0.789 74 S HN 0.986 nan 8.310 nan 0.000 0.490 75 G N 0.216 109.206 108.800 0.318 0.000 2.270 75 G HA2 -0.295 3.636 3.960 -0.049 0.000 0.268 75 G HA3 -0.295 3.636 3.960 -0.049 0.000 0.268 75 G C 0.192 175.300 174.900 0.347 0.000 0.982 75 G CA 0.652 45.897 45.100 0.241 0.000 0.628 75 G HN 1.404 nan 8.290 nan 0.000 0.544 76 S N -0.613 115.277 115.700 0.318 0.000 2.536 76 S HA 0.596 5.037 4.470 -0.049 0.000 0.271 76 S C -0.333 174.185 174.600 -0.137 0.000 1.134 76 S CA -0.330 57.949 58.200 0.131 0.000 0.897 76 S CB 1.435 64.664 63.200 0.047 0.000 1.094 76 S HN 0.420 nan 8.310 nan 0.000 0.473 77 Q N 1.872 121.374 119.800 -0.497 0.000 2.373 77 Q HA 0.491 4.802 4.340 -0.049 0.000 0.255 77 Q C -0.123 175.764 176.000 -0.189 0.000 0.980 77 Q CA -0.424 55.032 55.803 -0.578 0.000 0.882 77 Q CB 1.251 29.584 28.738 -0.675 0.000 1.249 77 Q HN 0.628 nan 8.270 nan 0.000 0.438 78 V N -0.898 118.975 119.914 -0.069 0.000 2.962 78 V HA 0.666 4.756 4.120 -0.049 0.000 0.313 78 V C -2.789 173.309 176.094 0.008 0.000 1.099 78 V CA -3.037 59.279 62.300 0.027 0.000 0.971 78 V CB 1.682 33.602 31.823 0.162 0.000 1.028 78 V HN 0.589 nan 8.190 nan 0.000 0.430 79 P HA 0.615 nan 4.420 nan 0.000 0.275 79 P C -1.077 176.235 177.300 0.020 0.000 1.227 79 P CA -0.130 62.973 63.100 0.005 0.000 0.781 79 P CB 0.909 32.611 31.700 0.003 0.000 0.906 80 L N 0.254 121.494 121.223 0.028 0.000 2.479 80 L HA 0.722 5.033 4.340 -0.049 0.000 0.255 80 L C -1.203 175.711 176.870 0.072 0.000 1.026 80 L CA -0.823 54.047 54.840 0.049 0.000 0.842 80 L CB 1.238 43.325 42.059 0.048 0.000 1.444 80 L HN 0.103 nan 8.230 nan 0.000 0.409 81 I N 0.593 121.233 120.570 0.116 0.000 2.447 81 I HA 0.440 4.581 4.170 -0.049 0.000 0.287 81 I C -1.209 175.028 176.117 0.200 0.000 1.023 81 I CA -0.385 60.995 61.300 0.133 0.000 1.083 81 I CB 1.788 39.844 38.000 0.092 0.000 1.245 81 I HN 0.716 nan 8.210 nan 0.000 0.434 82 H N 5.384 124.501 119.070 0.079 0.000 2.519 82 H HA 0.501 5.031 4.556 -0.044 0.000 0.316 82 H C -1.123 174.264 175.328 0.098 0.000 1.065 82 H CA -0.362 55.729 56.048 0.071 0.000 1.264 82 H CB 0.927 30.717 29.762 0.046 0.000 1.413 82 H HN 0.619 nan 8.280 nan 0.000 0.465 83 c N 5.642 124.068 118.600 -0.290 0.000 2.330 83 c HA 0.441 4.982 4.570 -0.049 0.000 0.344 83 c C -0.151 173.872 174.090 -0.111 0.000 1.273 83 c CA -0.851 55.417 56.329 -0.101 0.000 1.879 83 c CB -0.233 42.223 42.510 -0.090 0.000 2.376 83 c HN 0.801 nan 8.230 nan 0.000 0.534 84 N N 2.000 120.785 118.700 0.141 0.000 2.346 84 N HA 0.340 5.051 4.740 -0.049 0.000 0.289 84 N C -0.986 174.573 175.510 0.083 0.000 1.027 84 N CA -0.591 52.534 53.050 0.126 0.000 0.864 84 N CB 2.054 40.603 38.487 0.103 0.000 1.370 84 N HN 0.575 nan 8.380 nan 0.000 0.481 85 L N 2.750 123.894 121.223 -0.132 0.000 2.477 85 L HA 0.124 4.435 4.340 -0.049 0.000 0.272 85 L C 1.527 178.216 176.870 -0.302 0.000 1.157 85 L CA 0.833 55.305 54.840 -0.613 0.000 0.889 85 L CB 0.327 42.093 42.059 -0.489 0.000 1.158 85 L HN 0.702 nan 8.230 nan 0.000 0.473 86 T N -1.009 113.366 114.554 -0.298 0.000 2.990 86 T HA 0.153 4.474 4.350 -0.049 0.000 0.249 86 T C 0.652 175.273 174.700 -0.132 0.000 1.039 86 T CA 0.484 62.498 62.100 -0.143 0.000 1.036 86 T CB -0.022 68.799 68.868 -0.078 0.000 0.994 86 T HN 0.547 nan 8.240 nan 0.000 0.489 87 T N 4.624 119.067 114.554 -0.185 0.000 3.317 87 T HA 0.401 4.722 4.350 -0.049 0.000 0.361 87 T C -3.012 171.608 174.700 -0.133 0.000 1.499 87 T CA -1.179 60.847 62.100 -0.123 0.000 1.529 87 T CB 1.340 70.158 68.868 -0.083 0.000 0.997 87 T HN 0.208 nan 8.240 nan 0.000 0.624 88 P HA 0.192 nan 4.420 nan 0.000 0.268 88 P C -0.135 177.138 177.300 -0.046 0.000 1.204 88 P CA -0.004 63.045 63.100 -0.086 0.000 0.768 88 P CB 0.876 32.540 31.700 -0.060 0.000 0.842 89 S N 3.267 118.952 115.700 -0.025 0.000 2.359 89 S HA 0.369 4.810 4.470 -0.049 0.000 0.148 89 S C -1.810 172.794 174.600 0.007 0.000 1.610 89 S CA -1.343 56.852 58.200 -0.007 0.000 1.274 89 S CB 0.034 63.231 63.200 -0.004 0.000 1.380 89 S HN 0.103 nan 8.310 nan 0.000 0.380 90 P HA -0.187 nan 4.420 nan 0.000 0.219 90 P C 1.519 178.830 177.300 0.017 0.000 1.144 90 P CA 1.147 64.257 63.100 0.016 0.000 0.806 90 P CB 0.113 31.820 31.700 0.013 0.000 0.771 91 Q N -1.187 118.621 119.800 0.012 0.000 2.373 91 Q HA 0.039 4.350 4.340 -0.049 0.000 0.210 91 Q C 0.543 176.550 176.000 0.013 0.000 0.913 91 Q CA 0.937 56.747 55.803 0.012 0.000 0.911 91 Q CB -0.495 28.247 28.738 0.008 0.000 1.040 91 Q HN 0.296 nan 8.270 nan 0.000 0.521 92 N N 1.185 119.893 118.700 0.014 0.000 2.725 92 N HA 0.204 4.914 4.740 -0.049 0.000 0.248 92 N C 0.988 176.511 175.510 0.021 0.000 1.402 92 N CA -0.065 52.994 53.050 0.015 0.000 0.766 92 N CB 0.793 39.286 38.487 0.010 0.000 1.223 92 N HN 0.236 nan 8.380 nan 0.000 0.515 93 I N -0.572 120.017 120.570 0.030 0.000 2.502 93 I HA -0.208 3.932 4.170 -0.049 0.000 0.258 93 I C 1.565 177.713 176.117 0.052 0.000 1.172 93 I CA 1.513 62.841 61.300 0.047 0.000 1.430 93 I CB -0.377 37.658 38.000 0.059 0.000 1.086 93 I HN 0.289 nan 8.210 nan 0.000 0.440 94 S N 0.613 116.333 115.700 0.034 0.000 2.555 94 S HA -0.016 4.425 4.470 -0.049 0.000 0.230 94 S C 1.311 175.931 174.600 0.034 0.000 0.978 94 S CA 0.675 58.894 58.200 0.030 0.000 0.934 94 S CB -0.562 62.647 63.200 0.014 0.000 0.766 94 S HN 0.515 nan 8.310 nan 0.000 0.533 95 N N 0.429 119.147 118.700 0.030 0.000 2.280 95 N HA 0.258 4.969 4.740 -0.049 0.000 0.192 95 N C -0.508 175.016 175.510 0.022 0.000 1.109 95 N CA -0.212 52.852 53.050 0.022 0.000 0.855 95 N CB -0.106 38.388 38.487 0.011 0.000 0.974 95 N HN 0.391 nan 8.380 nan 0.000 0.482 96 c N 1.650 120.276 118.600 0.043 0.000 2.593 96 c HA 0.369 4.910 4.570 -0.049 0.000 0.409 96 c C 0.753 174.877 174.090 0.057 0.000 1.304 96 c CA -0.590 55.750 56.329 0.017 0.000 2.007 96 c CB -0.247 42.296 42.510 0.054 0.000 2.614 96 c HN 0.302 nan 8.230 nan 0.000 0.585 97 R N 1.598 122.067 120.500 -0.052 0.000 2.803 97 R HA 0.697 5.007 4.340 -0.049 0.000 0.276 97 R C -1.643 174.586 176.300 -0.117 0.000 0.978 97 R CA -0.536 55.580 56.100 0.026 0.000 0.939 97 R CB 1.526 31.827 30.300 0.002 0.000 1.179 97 R HN 0.644 nan 8.270 nan 0.000 0.472 98 Y N -0.511 119.789 120.300 0.001 0.000 2.605 98 Y HA 0.625 5.178 4.550 0.005 0.000 0.343 98 Y C -0.099 175.802 175.900 0.002 0.000 1.036 98 Y CA -0.904 57.196 58.100 0.000 0.000 1.065 98 Y CB 2.208 40.668 38.460 -0.001 0.000 1.288 98 Y HN 0.725 nan 8.280 nan 0.000 0.481 99 A N 1.449 124.367 122.820 0.164 0.000 2.281 99 A HA 0.761 5.052 4.320 -0.049 0.000 0.329 99 A C -1.197 176.457 177.584 0.116 0.000 1.122 99 A CA -0.748 51.352 52.037 0.105 0.000 0.850 99 A CB 1.057 20.100 19.000 0.072 0.000 1.207 99 A HN 0.612 nan 8.150 nan 0.000 0.495 100 Q N 0.476 120.325 119.800 0.083 0.000 2.337 100 Q HA 0.588 4.899 4.340 -0.049 0.000 0.270 100 Q C -1.576 174.470 176.000 0.078 0.000 1.043 100 Q CA -0.521 55.327 55.803 0.075 0.000 0.794 100 Q CB 1.500 30.265 28.738 0.044 0.000 1.281 100 Q HN 0.402 nan 8.270 nan 0.000 0.446 101 T N 4.352 118.969 114.554 0.104 0.000 2.892 101 T HA 0.449 4.770 4.350 -0.049 0.000 0.311 101 T C -2.609 172.148 174.700 0.094 0.000 1.033 101 T CA -1.183 60.977 62.100 0.100 0.000 0.991 101 T CB 1.441 70.387 68.868 0.130 0.000 0.981 101 T HN 0.435 nan 8.240 nan 0.000 0.457 102 P HA 0.684 nan 4.420 nan 0.000 0.284 102 P C -1.149 176.173 177.300 0.036 0.000 1.253 102 P CA -0.429 62.698 63.100 0.045 0.000 0.800 102 P CB 1.254 32.970 31.700 0.027 0.000 0.961 103 A N 2.635 125.473 122.820 0.029 0.000 2.599 103 A HA 0.606 4.896 4.320 -0.049 0.000 0.290 103 A C -1.471 176.112 177.584 -0.001 0.000 1.101 103 A CA -0.659 51.386 52.037 0.013 0.000 0.674 103 A CB 0.927 19.935 19.000 0.014 0.000 1.277 103 A HN 0.479 nan 8.150 nan 0.000 0.419 104 N N -0.086 118.600 118.700 -0.023 0.000 2.531 104 N HA 0.745 5.456 4.740 -0.049 0.000 0.268 104 N C -0.865 174.587 175.510 -0.096 0.000 1.023 104 N CA -0.035 52.981 53.050 -0.057 0.000 0.896 104 N CB 0.972 39.419 38.487 -0.067 0.000 1.233 104 N HN 0.660 nan 8.380 nan 0.000 0.512 105 M N 0.906 120.447 119.600 -0.099 0.000 2.755 105 M HA 0.516 4.967 4.480 -0.049 0.000 0.273 105 M C -0.996 175.218 176.300 -0.145 0.000 1.278 105 M CA -0.781 54.448 55.300 -0.119 0.000 0.819 105 M CB 1.525 34.133 32.600 0.013 0.000 1.694 105 M HN 0.084 nan 8.290 nan 0.000 0.460 106 F N 0.595 120.542 119.950 -0.005 0.000 2.370 106 F HA 0.546 5.043 4.527 -0.049 0.000 0.319 106 F C -0.279 175.467 175.800 -0.089 0.000 1.129 106 F CA -0.156 57.780 58.000 -0.108 0.000 1.109 106 F CB 0.591 39.483 39.000 -0.179 0.000 1.262 106 F HN 0.434 nan 8.300 nan 0.000 0.534 107 Y N -1.000 119.286 120.300 -0.023 0.000 2.545 107 Y HA 0.811 5.333 4.550 -0.048 0.000 0.348 107 Y C -1.447 174.349 175.900 -0.174 0.000 1.002 107 Y CA -1.794 56.255 58.100 -0.085 0.000 1.039 107 Y CB 1.092 39.530 38.460 -0.037 0.000 1.271 107 Y HN 0.377 nan 8.280 nan 0.000 0.467 108 I N 4.253 124.862 120.570 0.066 0.000 2.418 108 I HA 0.523 4.664 4.170 -0.049 0.000 0.287 108 I C -0.909 175.293 176.117 0.141 0.000 1.008 108 I CA -1.176 60.135 61.300 0.017 0.000 1.104 108 I CB 1.924 39.904 38.000 -0.033 0.000 1.264 108 I HN 0.641 nan 8.210 nan 0.000 0.438 109 V N 2.969 122.990 119.914 0.178 0.000 2.628 109 V HA 0.864 4.954 4.120 -0.049 0.000 0.306 109 V C 0.193 176.357 176.094 0.116 0.000 1.045 109 V CA -0.801 61.587 62.300 0.147 0.000 0.905 109 V CB 1.517 33.393 31.823 0.089 0.000 0.997 109 V HN 0.736 nan 8.190 nan 0.000 0.436 110 A N 2.858 125.730 122.820 0.087 0.000 2.328 110 A HA 0.725 5.015 4.320 -0.049 0.000 0.284 110 A C -0.033 177.567 177.584 0.028 0.000 1.160 110 A CA -0.239 51.849 52.037 0.086 0.000 0.818 110 A CB 0.217 19.289 19.000 0.121 0.000 1.087 110 A HN 1.098 nan 8.150 nan 0.000 0.504 111 c N 1.402 120.056 118.600 0.091 0.000 2.707 111 c HA 0.845 5.386 4.570 -0.049 0.000 0.313 111 c C -0.245 173.859 174.090 0.023 0.000 1.209 111 c CA -0.635 55.686 56.329 -0.014 0.000 1.635 111 c CB 1.735 44.187 42.510 -0.097 0.000 2.206 111 c HN 0.964 nan 8.230 nan 0.000 0.485 112 D N 0.175 120.569 120.400 -0.010 0.000 2.626 112 D HA 0.284 4.894 4.640 -0.049 0.000 0.278 112 D C -1.255 175.064 176.300 0.032 0.000 1.211 112 D CA -0.381 53.631 54.000 0.021 0.000 0.903 112 D CB 1.695 42.508 40.800 0.022 0.000 1.408 112 D HN 0.498 nan 8.370 nan 0.000 0.454 113 N N 0.831 119.559 118.700 0.048 0.000 2.479 113 N HA 0.080 4.790 4.740 -0.049 0.000 0.257 113 N C 0.276 175.837 175.510 0.085 0.000 1.232 113 N CA -0.005 53.081 53.050 0.059 0.000 0.920 113 N CB 0.759 39.280 38.487 0.056 0.000 1.105 113 N HN 0.341 nan 8.380 nan 0.000 0.444 114 R N 0.347 120.905 120.500 0.096 0.000 2.827 114 R HA 0.056 4.367 4.340 -0.049 0.000 0.269 114 R C -0.143 176.226 176.300 0.115 0.000 1.048 114 R CA -0.294 55.879 56.100 0.121 0.000 1.173 114 R CB 0.356 30.734 30.300 0.131 0.000 1.070 114 R HN 0.390 nan 8.270 nan 0.000 0.498 115 D N 1.488 121.962 120.400 0.124 0.000 2.342 115 D HA -0.052 4.559 4.640 -0.049 0.000 0.260 115 D C 0.617 176.962 176.300 0.076 0.000 1.278 115 D CA 0.065 54.128 54.000 0.105 0.000 0.910 115 D CB 1.053 41.909 40.800 0.094 0.000 1.079 115 D HN 0.489 nan 8.370 nan 0.000 0.496 116 Q N 3.762 123.602 119.800 0.066 0.000 2.118 116 Q HA -0.232 4.079 4.340 -0.049 0.000 0.211 116 Q C 1.828 177.851 176.000 0.038 0.000 0.998 116 Q CA 1.745 57.578 55.803 0.049 0.000 0.872 116 Q CB -0.036 28.728 28.738 0.043 0.000 0.925 116 Q HN 0.625 nan 8.270 nan 0.000 0.414 117 R N -0.498 120.021 120.500 0.031 0.000 2.100 117 R HA 0.055 4.366 4.340 -0.049 0.000 0.220 117 R C 2.203 178.513 176.300 0.016 0.000 1.091 117 R CA 0.823 56.934 56.100 0.019 0.000 0.986 117 R CB 0.043 30.349 30.300 0.010 0.000 0.888 117 R HN 0.136 nan 8.270 nan 0.000 0.444 118 R N -0.148 120.365 120.500 0.021 0.000 2.279 118 R HA 0.143 4.453 4.340 -0.049 0.000 0.195 118 R C -0.180 176.141 176.300 0.036 0.000 0.905 118 R CA -0.085 56.026 56.100 0.018 0.000 1.044 118 R CB 0.456 30.758 30.300 0.002 0.000 1.056 118 R HN 0.069 nan 8.270 nan 0.000 0.535 119 D N 2.244 122.677 120.400 0.056 0.000 2.304 119 D HA 0.175 4.786 4.640 -0.049 0.000 0.247 119 D C -2.345 173.995 176.300 0.066 0.000 1.089 119 D CA -1.759 52.288 54.000 0.078 0.000 0.910 119 D CB 1.276 42.144 40.800 0.115 0.000 1.199 119 D HN -0.141 nan 8.370 nan 0.000 0.426 120 P HA 0.106 nan 4.420 nan 0.000 0.271 120 P C -1.873 175.451 177.300 0.041 0.000 1.216 120 P CA -1.030 62.093 63.100 0.037 0.000 0.771 120 P CB 0.219 31.932 31.700 0.022 0.000 0.864 121 P HA -0.186 nan 4.420 nan 0.000 0.225 121 P C 1.379 178.665 177.300 -0.023 0.000 1.148 121 P CA 1.073 64.178 63.100 0.009 0.000 0.779 121 P CB 0.038 31.736 31.700 -0.002 0.000 0.780 122 Q N -0.384 119.358 119.800 -0.096 0.000 2.181 122 Q HA -0.172 4.139 4.340 -0.049 0.000 0.205 122 Q C -0.159 175.665 176.000 -0.294 0.000 0.980 122 Q CA 1.260 56.906 55.803 -0.262 0.000 0.862 122 Q CB -0.252 28.213 28.738 -0.456 0.000 0.905 122 Q HN 0.221 nan 8.270 nan 0.000 0.429 123 Y N 0.363 120.708 120.300 0.075 0.000 2.712 123 Y HA 0.302 4.822 4.550 -0.049 0.000 0.328 123 Y C -1.812 174.129 175.900 0.069 0.000 0.995 123 Y CA -2.930 55.224 58.100 0.090 0.000 1.283 123 Y CB 1.519 40.082 38.460 0.173 0.000 1.092 123 Y HN 0.142 nan 8.280 nan 0.000 0.519 124 P HA -0.103 nan 4.420 nan 0.000 0.218 124 P C 0.122 177.484 177.300 0.102 0.000 1.149 124 P CA 1.086 64.254 63.100 0.114 0.000 0.817 124 P CB 0.816 32.561 31.700 0.075 0.000 0.785 125 V N 1.179 121.150 119.914 0.096 0.000 2.495 125 V HA 0.387 4.478 4.120 -0.049 0.000 0.298 125 V C 0.154 176.241 176.094 -0.012 0.000 1.031 125 V CA -0.826 61.490 62.300 0.026 0.000 0.871 125 V CB 2.269 34.076 31.823 -0.027 0.000 0.988 125 V HN -0.084 nan 8.190 nan 0.000 0.432 126 V N 2.848 122.736 119.914 -0.043 0.000 3.007 126 V HA 0.770 4.860 4.120 -0.049 0.000 0.311 126 V C -2.863 173.086 176.094 -0.242 0.000 1.120 126 V CA -2.603 59.627 62.300 -0.117 0.000 0.980 126 V CB 2.394 34.272 31.823 0.091 0.000 1.033 126 V HN 0.660 nan 8.190 nan 0.000 0.429 127 P HA 0.297 nan 4.420 nan 0.000 0.276 127 P C 0.337 177.265 177.300 -0.619 0.000 1.230 127 P CA 0.134 62.764 63.100 -0.783 0.000 0.776 127 P CB 1.740 32.508 31.700 -1.554 0.000 0.888 128 V N -1.042 118.629 119.914 -0.405 0.000 3.485 128 V HA 0.402 4.493 4.120 -0.049 0.000 0.280 128 V C 0.134 176.008 176.094 -0.368 0.000 1.495 128 V CA 0.430 62.594 62.300 -0.225 0.000 1.018 128 V CB -0.607 31.077 31.823 -0.231 0.000 0.818 128 V HN 0.523 nan 8.190 nan 0.000 0.436 129 H N 0.404 119.594 119.070 0.201 0.000 3.085 129 H HA 0.545 5.071 4.556 -0.050 0.000 0.356 129 H C -1.736 173.778 175.328 0.310 0.000 1.178 129 H CA -0.719 55.523 56.048 0.325 0.000 1.214 129 H CB 2.602 32.435 29.762 0.119 0.000 1.881 129 H HN 0.158 nan 8.280 nan 0.000 0.538 130 L N 3.309 124.732 121.223 0.334 0.000 2.288 130 L HA 0.170 4.481 4.340 -0.049 0.000 0.283 130 L C 1.151 178.039 176.870 0.029 0.000 1.072 130 L CA 0.333 55.187 54.840 0.024 0.000 0.862 130 L CB -0.032 41.583 42.059 -0.740 0.000 1.245 130 L HN 0.676 nan 8.230 nan 0.000 0.432 131 D N 3.230 123.676 120.400 0.076 0.000 2.183 131 D HA -0.062 4.549 4.640 -0.049 0.000 0.203 131 D C 0.379 176.688 176.300 0.014 0.000 0.969 131 D CA 0.561 54.586 54.000 0.041 0.000 0.842 131 D CB 0.566 41.387 40.800 0.035 0.000 0.957 131 D HN 0.553 nan 8.370 nan 0.000 0.484 132 R N -0.710 119.798 120.500 0.013 0.000 2.753 132 R HA 0.294 4.604 4.340 -0.049 0.000 0.272 132 R C -1.502 174.808 176.300 0.017 0.000 1.034 132 R CA -0.556 55.547 56.100 0.004 0.000 0.869 132 R CB 1.094 31.396 30.300 0.003 0.000 1.264 132 R HN -0.026 nan 8.270 nan 0.000 0.481 133 I N 1.467 122.043 120.570 0.010 0.000 2.436 133 I HA 0.635 4.775 4.170 -0.049 0.000 0.289 133 I C -0.806 175.333 176.117 0.037 0.000 1.010 133 I CA -0.920 60.402 61.300 0.037 0.000 1.098 133 I CB 1.482 39.491 38.000 0.015 0.000 1.266 133 I HN 0.483 nan 8.210 nan 0.000 0.434 134 I N 0.000 120.622 120.570 0.087 0.000 2.984 134 I HA 0.000 4.141 4.170 -0.049 0.000 0.288 134 I CA 0.000 61.371 61.300 0.119 0.000 1.566 134 I CB 0.000 38.058 38.000 0.097 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494