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 1vxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.046 176.094 -0.079 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.845 31.823 0.036 0.000 1.184 2 L N 2.756 123.889 121.223 -0.150 0.000 2.292 2 L HA 0.762 5.102 4.340 -0.001 0.000 0.284 2 L C 0.963 177.723 176.870 -0.183 0.000 1.065 2 L CA 0.865 55.465 54.840 -0.399 0.000 0.806 2 L CB 1.643 42.976 42.059 -1.211 0.000 1.175 2 L HN 1.127 nan 8.230 nan 0.000 0.431 3 S N 1.468 117.093 115.700 -0.125 0.000 2.634 3 S HA 0.138 4.607 4.470 -0.001 0.000 0.261 3 S C 1.005 175.654 174.600 0.082 0.000 1.271 3 S CA -0.292 57.909 58.200 0.002 0.000 0.985 3 S CB 0.746 63.942 63.200 -0.007 0.000 0.968 3 S HN 0.626 nan 8.310 nan 0.000 0.568 4 E N 1.221 121.505 120.200 0.140 0.000 2.085 4 E HA -0.031 4.319 4.350 -0.001 0.000 0.194 4 E C 2.095 178.787 176.600 0.154 0.000 0.994 4 E CA 1.937 58.453 56.400 0.192 0.000 0.801 4 E CB -1.252 28.525 29.700 0.129 0.000 0.743 4 E HN 0.827 nan 8.360 nan 0.000 0.453 5 G N 0.372 109.221 108.800 0.081 0.000 2.476 5 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.218 5 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.218 5 G C 1.420 176.345 174.900 0.042 0.000 1.164 5 G CA 1.070 46.202 45.100 0.053 0.000 0.768 5 G HN 0.417 nan 8.290 nan 0.000 0.560 6 E N -0.860 119.330 120.200 -0.016 0.000 2.216 6 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 6 E C 2.122 178.693 176.600 -0.047 0.000 0.988 6 E CA 0.181 56.533 56.400 -0.080 0.000 0.834 6 E CB -0.146 29.436 29.700 -0.195 0.000 0.772 6 E HN 0.711 nan 8.360 nan 0.000 0.479 7 W N 1.606 122.930 121.300 0.040 0.000 2.402 7 W HA -0.132 4.532 4.660 0.006 0.000 0.286 7 W C 2.497 179.051 176.519 0.058 0.000 1.221 7 W CA 0.641 58.011 57.345 0.043 0.000 1.257 7 W CB 0.173 29.656 29.460 0.038 0.000 1.120 7 W HN 0.124 nan 8.180 nan 0.000 0.551 8 Q N 0.277 120.246 119.800 0.281 0.000 2.084 8 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 8 Q C 2.038 178.157 176.000 0.198 0.000 0.978 8 Q CA 1.670 57.600 55.803 0.213 0.000 0.844 8 Q CB -0.384 28.447 28.738 0.155 0.000 0.898 8 Q HN 0.306 nan 8.270 nan 0.000 0.426 9 L N -0.820 120.487 121.223 0.139 0.000 2.201 9 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 9 L C 2.149 179.137 176.870 0.196 0.000 1.105 9 L CA 0.526 55.439 54.840 0.121 0.000 0.775 9 L CB -0.274 41.819 42.059 0.057 0.000 0.913 9 L HN 0.089 nan 8.230 nan 0.000 0.440 10 V N -0.384 119.657 119.914 0.211 0.000 2.379 10 V HA -0.199 3.920 4.120 -0.001 0.000 0.245 10 V C 2.177 178.442 176.094 0.285 0.000 1.044 10 V CA 1.494 63.941 62.300 0.246 0.000 1.036 10 V CB -0.178 31.805 31.823 0.266 0.000 0.664 10 V HN 0.347 nan 8.190 nan 0.000 0.453 11 L N -0.940 120.451 121.223 0.280 0.000 2.270 11 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 11 L C 2.426 179.440 176.870 0.240 0.000 1.104 11 L CA 1.204 56.191 54.840 0.246 0.000 0.804 11 L CB -0.701 41.467 42.059 0.181 0.000 0.937 11 L HN 0.451 nan 8.230 nan 0.000 0.450 12 H N -0.395 118.760 119.070 0.143 0.000 2.353 12 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 12 H C 2.154 177.531 175.328 0.081 0.000 1.090 12 H CA 1.873 57.984 56.048 0.105 0.000 1.327 12 H CB 0.338 30.159 29.762 0.097 0.000 1.383 12 H HN 0.073 nan 8.280 nan 0.000 0.508 13 V N 0.041 120.122 119.914 0.279 0.000 3.235 13 V HA -0.082 4.038 4.120 -0.001 0.000 0.259 13 V C 1.824 177.874 176.094 -0.073 0.000 1.133 13 V CA 0.731 63.085 62.300 0.090 0.000 1.128 13 V CB -0.459 31.403 31.823 0.065 0.000 0.757 13 V HN 0.652 nan 8.190 nan 0.000 0.469 14 W N 0.745 121.982 121.300 -0.105 0.000 2.381 14 W HA -0.163 4.496 4.660 -0.002 0.000 0.301 14 W C 2.282 178.715 176.519 -0.144 0.000 1.205 14 W CA 1.645 58.897 57.345 -0.155 0.000 1.285 14 W CB -0.290 29.114 29.460 -0.094 0.000 1.133 14 W HN 0.409 nan 8.180 nan 0.000 0.521 15 A N 1.020 123.849 122.820 0.015 0.000 2.032 15 A HA -0.237 4.082 4.320 -0.001 0.000 0.221 15 A C 1.769 179.271 177.584 -0.137 0.000 1.165 15 A CA 1.947 53.947 52.037 -0.061 0.000 0.645 15 A CB -0.574 18.388 19.000 -0.063 0.000 0.807 15 A HN 0.361 nan 8.150 nan 0.000 0.453 16 K N -0.534 119.763 120.400 -0.171 0.000 2.372 16 K HA 0.275 4.594 4.320 -0.001 0.000 0.200 16 K C 0.981 177.474 176.600 -0.178 0.000 1.022 16 K CA 0.364 56.590 56.287 -0.102 0.000 1.125 16 K CB 0.236 32.763 32.500 0.044 0.000 0.855 16 K HN 0.297 nan 8.250 nan 0.000 0.524 17 V N 1.210 120.781 119.914 -0.572 0.000 2.878 17 V HA -0.075 4.045 4.120 -0.001 0.000 0.250 17 V C 2.037 177.838 176.094 -0.487 0.000 1.075 17 V CA 1.193 62.969 62.300 -0.874 0.000 1.096 17 V CB -0.228 30.553 31.823 -1.738 0.000 0.724 17 V HN 0.302 nan 8.190 nan 0.000 0.467 18 E N 0.627 120.570 120.200 -0.428 0.000 2.267 18 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 18 E C 2.073 178.617 176.600 -0.094 0.000 0.998 18 E CA 1.162 57.438 56.400 -0.207 0.000 0.830 18 E CB -0.136 29.493 29.700 -0.118 0.000 0.751 18 E HN 0.613 nan 8.360 nan 0.000 0.491 19 A N 0.185 122.965 122.820 -0.068 0.000 2.208 19 A HA -0.026 4.294 4.320 -0.001 0.000 0.209 19 A C 0.699 178.273 177.584 -0.016 0.000 1.161 19 A CA 0.759 52.779 52.037 -0.029 0.000 0.782 19 A CB 0.458 19.449 19.000 -0.015 0.000 0.816 19 A HN 0.161 nan 8.150 nan 0.000 0.477 20 D N -1.329 119.078 120.400 0.011 0.000 3.449 20 D HA 0.136 4.776 4.640 -0.001 0.000 0.262 20 D C 0.658 176.993 176.300 0.060 0.000 1.343 20 D CA -0.154 53.847 54.000 0.001 0.000 0.787 20 D CB -0.233 40.522 40.800 -0.076 0.000 1.412 20 D HN -0.135 nan 8.370 nan 0.000 0.652 21 V N 0.792 120.707 119.914 0.003 0.000 2.453 21 V HA -0.221 3.899 4.120 -0.001 0.000 0.252 21 V C 2.437 178.530 176.094 -0.002 0.000 1.068 21 V CA 2.443 64.726 62.300 -0.028 0.000 1.070 21 V CB -0.552 31.248 31.823 -0.039 0.000 0.664 21 V HN 0.530 nan 8.190 nan 0.000 0.461 22 A N -0.186 122.627 122.820 -0.011 0.000 1.984 22 A HA 0.188 4.508 4.320 -0.001 0.000 0.214 22 A C 2.329 179.892 177.584 -0.034 0.000 1.173 22 A CA 1.230 53.255 52.037 -0.020 0.000 0.673 22 A CB -0.647 18.341 19.000 -0.021 0.000 0.830 22 A HN 0.500 nan 8.150 nan 0.000 0.453 23 G N -1.368 107.395 108.800 -0.062 0.000 2.453 23 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.215 23 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.215 23 G C 1.312 176.151 174.900 -0.103 0.000 1.147 23 G CA 0.937 45.973 45.100 -0.107 0.000 0.802 23 G HN 0.687 nan 8.290 nan 0.000 0.535 24 H N 0.141 119.143 119.070 -0.113 0.000 2.290 24 H HA -0.045 4.510 4.556 -0.001 0.000 0.298 24 H C 2.885 178.141 175.328 -0.119 0.000 1.087 24 H CA 1.151 57.118 56.048 -0.135 0.000 1.291 24 H CB 0.000 29.641 29.762 -0.203 0.000 1.369 24 H HN 0.373 nan 8.280 nan 0.000 0.492 25 G N -0.246 108.570 108.800 0.028 0.000 2.432 25 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 25 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 25 G C 1.526 176.395 174.900 -0.051 0.000 1.135 25 G CA 0.669 45.758 45.100 -0.020 0.000 0.767 25 G HN 0.398 nan 8.290 nan 0.000 0.550 26 Q N -0.110 119.656 119.800 -0.055 0.000 2.123 26 Q HA -0.096 4.243 4.340 -0.001 0.000 0.199 26 Q C 1.905 177.847 176.000 -0.098 0.000 0.966 26 Q CA 1.284 57.036 55.803 -0.085 0.000 0.845 26 Q CB 0.011 28.704 28.738 -0.074 0.000 0.907 26 Q HN 0.314 nan 8.270 nan 0.000 0.439 27 D N 0.366 120.723 120.400 -0.072 0.000 2.117 27 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 27 D C 1.857 178.120 176.300 -0.062 0.000 0.982 27 D CA 0.971 54.933 54.000 -0.063 0.000 0.828 27 D CB -0.117 40.653 40.800 -0.051 0.000 0.967 27 D HN 0.322 nan 8.370 nan 0.000 0.464 28 I N 0.604 121.141 120.570 -0.054 0.000 2.179 28 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 28 I C 2.343 178.363 176.117 -0.162 0.000 1.088 28 I CA 0.753 62.022 61.300 -0.052 0.000 1.357 28 I CB -0.152 37.838 38.000 -0.017 0.000 1.051 28 I HN -0.020 nan 8.210 nan 0.000 0.409 29 L N 0.009 121.078 121.223 -0.257 0.000 2.275 29 L HA -0.181 4.159 4.340 -0.001 0.000 0.215 29 L C 2.383 178.741 176.870 -0.855 0.000 1.119 29 L CA 1.208 55.687 54.840 -0.601 0.000 0.790 29 L CB -0.296 41.461 42.059 -0.502 0.000 0.919 29 L HN 0.261 nan 8.230 nan 0.000 0.443 30 I N -1.203 119.133 120.570 -0.392 0.000 2.400 30 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 30 I C 2.722 178.749 176.117 -0.149 0.000 1.109 30 I CA 0.430 61.598 61.300 -0.220 0.000 1.425 30 I CB -0.203 37.736 38.000 -0.103 0.000 1.094 30 I HN 0.098 nan 8.210 nan 0.000 0.425 31 R N 0.870 121.303 120.500 -0.112 0.000 2.094 31 R HA -0.205 4.134 4.340 -0.001 0.000 0.239 31 R C 2.231 178.478 176.300 -0.090 0.000 1.137 31 R CA 1.835 57.905 56.100 -0.049 0.000 0.943 31 R CB -1.255 29.074 30.300 0.048 0.000 0.850 31 R HN 0.237 nan 8.270 nan 0.000 0.433 32 L N 0.183 121.325 121.223 -0.135 0.000 1.971 32 L HA -0.190 4.149 4.340 -0.001 0.000 0.215 32 L C 2.224 179.116 176.870 0.037 0.000 1.072 32 L CA 1.934 56.736 54.840 -0.064 0.000 0.758 32 L CB -0.792 41.170 42.059 -0.161 0.000 0.889 32 L HN 0.093 nan 8.230 nan 0.000 0.433 33 F N -0.583 119.382 119.950 0.024 0.000 2.293 33 F HA -0.113 4.413 4.527 -0.000 0.000 0.300 33 F C 2.380 178.165 175.800 -0.026 0.000 1.086 33 F CA 0.855 58.861 58.000 0.010 0.000 1.375 33 F CB -0.983 37.995 39.000 -0.037 0.000 1.045 33 F HN 0.094 nan 8.300 nan 0.000 0.516 34 K N 0.311 120.769 120.400 0.096 0.000 2.021 34 K HA 0.004 4.324 4.320 -0.001 0.000 0.205 34 K C 2.273 178.816 176.600 -0.095 0.000 1.047 34 K CA 1.302 57.591 56.287 0.004 0.000 0.943 34 K CB -0.764 31.721 32.500 -0.025 0.000 0.725 34 K HN -0.000 nan 8.250 nan 0.000 0.439 35 S N 0.096 115.673 115.700 -0.203 0.000 2.383 35 S HA -0.069 4.401 4.470 -0.001 0.000 0.227 35 S C 0.165 174.391 174.600 -0.622 0.000 1.026 35 S CA 0.940 58.851 58.200 -0.481 0.000 0.981 35 S CB -0.218 62.576 63.200 -0.676 0.000 0.818 35 S HN 0.302 nan 8.310 nan 0.000 0.472 36 H N -0.297 118.730 119.070 -0.072 0.000 2.448 36 H HA 0.282 4.836 4.556 -0.003 0.000 0.237 36 H C -2.459 172.883 175.328 0.024 0.000 1.391 36 H CA -1.844 54.150 56.048 -0.090 0.000 1.477 36 H CB 0.867 30.511 29.762 -0.197 0.000 1.520 36 H HN 0.154 nan 8.280 nan 0.000 0.502 37 P HA -0.122 nan 4.420 nan 0.000 0.226 37 P C 1.647 179.009 177.300 0.102 0.000 1.153 37 P CA 0.797 63.961 63.100 0.106 0.000 0.777 37 P CB 0.455 32.191 31.700 0.059 0.000 0.794 38 E N -0.053 120.210 120.200 0.105 0.000 2.418 38 E HA -0.116 4.234 4.350 -0.001 0.000 0.197 38 E C 1.132 177.779 176.600 0.078 0.000 1.026 38 E CA 1.538 58.004 56.400 0.109 0.000 0.862 38 E CB -1.300 28.492 29.700 0.153 0.000 0.799 38 E HN 0.285 nan 8.360 nan 0.000 0.518 39 T N -0.580 113.999 114.554 0.041 0.000 2.904 39 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 39 T C 1.945 176.824 174.700 0.298 0.000 1.059 39 T CA 0.706 62.848 62.100 0.070 0.000 1.137 39 T CB -0.298 68.701 68.868 0.218 0.000 0.879 39 T HN 0.117 nan 8.240 nan 0.000 0.467 40 L N 1.298 122.616 121.223 0.159 0.000 2.093 40 L HA 0.118 4.457 4.340 -0.001 0.000 0.208 40 L C 2.437 179.364 176.870 0.094 0.000 1.085 40 L CA 1.625 56.417 54.840 -0.078 0.000 0.755 40 L CB -0.782 41.093 42.059 -0.306 0.000 0.904 40 L HN 0.051 nan 8.230 nan 0.000 0.435 41 E N -0.082 120.175 120.200 0.094 0.000 2.284 41 E HA -0.217 4.133 4.350 -0.001 0.000 0.200 41 E C 1.943 178.598 176.600 0.092 0.000 1.008 41 E CA 0.800 57.257 56.400 0.095 0.000 0.829 41 E CB -0.130 29.631 29.700 0.102 0.000 0.744 41 E HN 0.279 nan 8.360 nan 0.000 0.491 42 K N -0.634 119.825 120.400 0.099 0.000 2.288 42 K HA 0.003 4.322 4.320 -0.001 0.000 0.201 42 K C -0.068 176.406 176.600 -0.210 0.000 1.048 42 K CA 0.282 56.535 56.287 -0.057 0.000 0.956 42 K CB -0.037 32.402 32.500 -0.101 0.000 0.746 42 K HN 0.106 nan 8.250 nan 0.000 0.461 43 F N 1.114 121.050 119.950 -0.024 0.000 2.404 43 F HA 0.185 4.711 4.527 -0.002 0.000 0.354 43 F C 1.326 177.034 175.800 -0.153 0.000 1.122 43 F CA -0.745 57.172 58.000 -0.139 0.000 1.080 43 F CB 1.184 40.103 39.000 -0.134 0.000 1.131 43 F HN -0.155 nan 8.300 nan 0.000 0.471 44 D N 2.188 122.580 120.400 -0.012 0.000 2.144 44 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 44 D C 1.967 178.238 176.300 -0.049 0.000 0.978 44 D CA 1.167 55.150 54.000 -0.027 0.000 0.833 44 D CB 0.172 40.947 40.800 -0.043 0.000 0.961 44 D HN 0.575 nan 8.370 nan 0.000 0.470 45 R N -0.131 120.237 120.500 -0.220 0.000 2.148 45 R HA -0.043 4.297 4.340 -0.001 0.000 0.223 45 R C 1.283 177.689 176.300 0.177 0.000 1.088 45 R CA 0.646 56.628 56.100 -0.196 0.000 0.985 45 R CB -0.185 29.791 30.300 -0.540 0.000 0.880 45 R HN 0.178 nan 8.270 nan 0.000 0.451 46 F N 0.953 120.932 119.950 0.048 0.000 2.678 46 F HA 0.277 4.803 4.527 -0.001 0.000 0.305 46 F C 1.161 176.851 175.800 -0.184 0.000 1.090 46 F CA -0.447 57.459 58.000 -0.156 0.000 1.272 46 F CB 0.213 38.974 39.000 -0.399 0.000 1.060 46 F HN -0.183 nan 8.300 nan 0.000 0.576 47 K N 0.093 120.581 120.400 0.147 0.000 2.444 47 K HA -0.007 4.313 4.320 -0.001 0.000 0.193 47 K C 1.662 178.323 176.600 0.102 0.000 1.024 47 K CA 0.198 56.524 56.287 0.065 0.000 1.077 47 K CB -0.201 32.336 32.500 0.061 0.000 0.833 47 K HN 0.337 nan 8.250 nan 0.000 0.517 48 H N -0.191 118.899 119.070 0.034 0.000 2.548 48 H HA 0.045 4.601 4.556 -0.000 0.000 0.268 48 H C 0.331 175.670 175.328 0.018 0.000 0.975 48 H CA 0.159 56.223 56.048 0.026 0.000 1.195 48 H CB -0.129 29.653 29.762 0.033 0.000 1.397 48 H HN 0.071 nan 8.280 nan 0.000 0.572 49 L N 2.527 123.560 121.223 -0.318 0.000 2.422 49 L HA 0.122 4.462 4.340 -0.001 0.000 0.256 49 L C 1.008 177.796 176.870 -0.137 0.000 1.202 49 L CA -0.416 54.241 54.840 -0.305 0.000 1.119 49 L CB 0.632 42.460 42.059 -0.384 0.000 1.383 49 L HN -0.013 nan 8.230 nan 0.000 0.411 50 K N 0.583 120.941 120.400 -0.070 0.000 1.984 50 K HA -0.036 4.283 4.320 -0.001 0.000 0.209 50 K C 1.243 177.826 176.600 -0.029 0.000 1.046 50 K CA 1.175 57.442 56.287 -0.033 0.000 0.934 50 K CB -0.239 32.255 32.500 -0.009 0.000 0.717 50 K HN 0.592 nan 8.250 nan 0.000 0.438 51 T N -1.474 113.063 114.554 -0.028 0.000 2.824 51 T HA 0.141 4.490 4.350 -0.001 0.000 0.277 51 T C 1.244 175.928 174.700 -0.025 0.000 0.975 51 T CA -0.572 61.516 62.100 -0.020 0.000 0.966 51 T CB 2.001 70.861 68.868 -0.015 0.000 1.054 51 T HN 0.236 nan 8.240 nan 0.000 0.533 52 E N 0.196 120.385 120.200 -0.018 0.000 2.076 52 E HA -0.008 4.342 4.350 -0.001 0.000 0.190 52 E C 2.342 178.925 176.600 -0.028 0.000 0.979 52 E CA 0.843 57.231 56.400 -0.020 0.000 0.807 52 E CB -0.587 29.103 29.700 -0.016 0.000 0.761 52 E HN 0.778 nan 8.360 nan 0.000 0.454 53 A N 1.504 124.310 122.820 -0.024 0.000 1.873 53 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 53 A C 1.945 179.512 177.584 -0.028 0.000 1.193 53 A CA 2.069 54.092 52.037 -0.023 0.000 0.629 53 A CB -0.795 18.196 19.000 -0.016 0.000 0.826 53 A HN 0.399 nan 8.150 nan 0.000 0.447 54 E N -0.558 119.624 120.200 -0.030 0.000 2.070 54 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 54 E C 2.142 178.700 176.600 -0.069 0.000 1.004 54 E CA 1.777 58.153 56.400 -0.040 0.000 0.805 54 E CB -0.391 29.279 29.700 -0.050 0.000 0.744 54 E HN 0.708 nan 8.360 nan 0.000 0.451 55 M N 0.630 120.182 119.600 -0.081 0.000 2.080 55 M HA -0.190 4.290 4.480 -0.001 0.000 0.260 55 M C 2.154 178.405 176.300 -0.082 0.000 1.068 55 M CA 1.505 56.746 55.300 -0.099 0.000 1.109 55 M CB -0.350 32.213 32.600 -0.061 0.000 1.342 55 M HN -0.035 nan 8.290 nan 0.000 0.405 56 K N 0.205 120.571 120.400 -0.058 0.000 2.283 56 K HA -0.010 4.310 4.320 -0.001 0.000 0.202 56 K C 1.956 178.532 176.600 -0.040 0.000 1.048 56 K CA 1.216 57.471 56.287 -0.052 0.000 0.948 56 K CB -0.105 32.369 32.500 -0.044 0.000 0.742 56 K HN 0.317 nan 8.250 nan 0.000 0.458 57 A N 1.128 123.930 122.820 -0.031 0.000 2.072 57 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 57 A C 1.217 178.802 177.584 0.002 0.000 1.156 57 A CA 0.141 52.171 52.037 -0.012 0.000 0.701 57 A CB 0.048 19.047 19.000 -0.002 0.000 0.816 57 A HN 0.176 nan 8.150 nan 0.000 0.458 58 S N -0.071 115.624 115.700 -0.009 0.000 2.516 58 S HA 0.112 4.581 4.470 -0.001 0.000 0.282 58 S C 0.905 175.522 174.600 0.027 0.000 1.286 58 S CA 0.281 58.495 58.200 0.023 0.000 1.066 58 S CB 0.875 64.069 63.200 -0.009 0.000 0.884 58 S HN 0.457 nan 8.310 nan 0.000 0.491 59 E N 3.643 123.881 120.200 0.064 0.000 2.140 59 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 59 E C 1.347 178.004 176.600 0.095 0.000 0.973 59 E CA 1.264 57.699 56.400 0.059 0.000 0.829 59 E CB -0.238 29.497 29.700 0.057 0.000 0.781 59 E HN 0.829 nan 8.360 nan 0.000 0.466 60 D N -0.305 120.186 120.400 0.151 0.000 2.104 60 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 60 D C 1.880 178.371 176.300 0.318 0.000 0.994 60 D CA 1.130 55.277 54.000 0.245 0.000 0.830 60 D CB -0.271 40.711 40.800 0.304 0.000 0.959 60 D HN 0.274 nan 8.370 nan 0.000 0.452 61 L N 1.111 122.430 121.223 0.160 0.000 2.079 61 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 61 L C 2.085 178.945 176.870 -0.017 0.000 1.081 61 L CA 2.005 56.740 54.840 -0.175 0.000 0.752 61 L CB -1.037 40.723 42.059 -0.497 0.000 0.896 61 L HN 0.102 nan 8.230 nan 0.000 0.433 62 K N -0.544 119.863 120.400 0.011 0.000 2.103 62 K HA -0.189 4.131 4.320 -0.001 0.000 0.204 62 K C 2.139 178.765 176.600 0.042 0.000 1.052 62 K CA 1.311 57.603 56.287 0.007 0.000 0.945 62 K CB -0.043 32.456 32.500 -0.001 0.000 0.722 62 K HN 0.262 nan 8.250 nan 0.000 0.443 63 K N -0.406 120.048 120.400 0.090 0.000 2.057 63 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 63 K C 2.163 178.822 176.600 0.100 0.000 1.049 63 K CA 1.744 58.088 56.287 0.095 0.000 0.931 63 K CB -0.293 32.281 32.500 0.123 0.000 0.714 63 K HN 0.270 nan 8.250 nan 0.000 0.440 64 H N -0.039 119.123 119.070 0.153 0.000 2.319 64 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 64 H C 1.974 177.379 175.328 0.129 0.000 1.092 64 H CA 2.050 58.212 56.048 0.191 0.000 1.302 64 H CB -0.567 29.400 29.762 0.341 0.000 1.373 64 H HN 0.253 nan 8.280 nan 0.000 0.497 65 G N -0.374 108.384 108.800 -0.071 0.000 2.450 65 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 65 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 65 G C 1.818 176.671 174.900 -0.079 0.000 1.130 65 G CA 1.170 46.219 45.100 -0.084 0.000 0.760 65 G HN 0.395 nan 8.290 nan 0.000 0.557 66 V N 0.849 120.731 119.914 -0.052 0.000 2.427 66 V HA -0.156 3.964 4.120 -0.001 0.000 0.248 66 V C 3.105 179.178 176.094 -0.037 0.000 1.051 66 V CA 2.240 64.524 62.300 -0.027 0.000 1.048 66 V CB -0.848 30.973 31.823 -0.003 0.000 0.666 66 V HN 0.372 nan 8.190 nan 0.000 0.456 67 T N 0.174 114.677 114.554 -0.084 0.000 2.708 67 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 67 T C 1.953 176.613 174.700 -0.065 0.000 1.037 67 T CA 1.706 63.765 62.100 -0.069 0.000 1.146 67 T CB -0.196 68.624 68.868 -0.080 0.000 0.865 67 T HN 0.299 nan 8.240 nan 0.000 0.435 68 V N 1.476 121.305 119.914 -0.141 0.000 2.358 68 V HA -0.043 4.077 4.120 -0.001 0.000 0.246 68 V C 2.486 178.589 176.094 0.015 0.000 1.047 68 V CA 1.295 63.572 62.300 -0.038 0.000 1.035 68 V CB -0.629 31.183 31.823 -0.019 0.000 0.658 68 V HN 0.433 nan 8.190 nan 0.000 0.452 69 L N 0.480 121.726 121.223 0.038 0.000 2.156 69 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 69 L C 2.699 179.692 176.870 0.205 0.000 1.095 69 L CA 2.037 56.970 54.840 0.156 0.000 0.770 69 L CB -0.818 41.295 42.059 0.090 0.000 0.914 69 L HN 0.571 nan 8.230 nan 0.000 0.439 70 T N -2.078 112.535 114.554 0.099 0.000 3.054 70 T HA 0.062 4.412 4.350 -0.001 0.000 0.259 70 T C 1.852 176.575 174.700 0.038 0.000 1.092 70 T CA 0.778 62.934 62.100 0.094 0.000 1.121 70 T CB 0.212 69.116 68.868 0.060 0.000 0.912 70 T HN 0.254 nan 8.240 nan 0.000 0.489 71 A N 1.521 124.350 122.820 0.015 0.000 1.898 71 A HA 0.192 4.511 4.320 -0.001 0.000 0.216 71 A C 2.244 179.772 177.584 -0.094 0.000 1.181 71 A CA 1.422 53.449 52.037 -0.017 0.000 0.620 71 A CB -0.928 18.082 19.000 0.016 0.000 0.819 71 A HN 0.500 nan 8.150 nan 0.000 0.442 72 L N 0.262 121.414 121.223 -0.120 0.000 2.046 72 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 72 L C 2.358 178.944 176.870 -0.475 0.000 1.077 72 L CA 2.364 57.012 54.840 -0.319 0.000 0.747 72 L CB -1.142 40.735 42.059 -0.303 0.000 0.896 72 L HN 0.298 nan 8.230 nan 0.000 0.432 73 G N -1.312 107.288 108.800 -0.332 0.000 2.408 73 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 73 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 73 G C 1.597 176.292 174.900 -0.342 0.000 1.150 73 G CA 0.675 45.458 45.100 -0.530 0.000 0.776 73 G HN 0.626 nan 8.290 nan 0.000 0.542 74 A N 0.531 123.245 122.820 -0.176 0.000 2.019 74 A HA 0.061 4.381 4.320 -0.001 0.000 0.219 74 A C 2.345 179.811 177.584 -0.197 0.000 1.164 74 A CA 1.158 53.112 52.037 -0.140 0.000 0.644 74 A CB -0.278 18.675 19.000 -0.079 0.000 0.805 74 A HN 0.407 nan 8.150 nan 0.000 0.449 75 I N -0.670 119.750 120.570 -0.251 0.000 2.333 75 I HA -0.174 3.996 4.170 -0.001 0.000 0.246 75 I C 2.265 178.195 176.117 -0.312 0.000 1.106 75 I CA 0.751 61.889 61.300 -0.270 0.000 1.411 75 I CB -0.258 37.568 38.000 -0.290 0.000 1.082 75 I HN 0.266 nan 8.210 nan 0.000 0.420 76 L N 0.532 121.516 121.223 -0.398 0.000 2.046 76 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 76 L C 2.269 178.921 176.870 -0.363 0.000 1.077 76 L CA 1.511 56.142 54.840 -0.349 0.000 0.747 76 L CB -0.597 41.158 42.059 -0.506 0.000 0.896 76 L HN 0.142 nan 8.230 nan 0.000 0.432 77 K N -0.300 119.907 120.400 -0.322 0.000 2.442 77 K HA -0.100 4.220 4.320 -0.001 0.000 0.198 77 K C 1.849 178.254 176.600 -0.326 0.000 1.042 77 K CA 0.584 56.718 56.287 -0.256 0.000 0.958 77 K CB 0.079 32.484 32.500 -0.158 0.000 0.766 77 K HN 0.056 nan 8.250 nan 0.000 0.474 78 K N 1.467 121.632 120.400 -0.392 0.000 2.400 78 K HA -0.000 4.319 4.320 -0.001 0.000 0.194 78 K C -0.595 175.602 176.600 -0.671 0.000 1.033 78 K CA 0.252 56.231 56.287 -0.513 0.000 1.021 78 K CB 0.045 32.281 32.500 -0.439 0.000 0.808 78 K HN 0.247 nan 8.250 nan 0.000 0.505 79 K N 0.500 120.406 120.400 -0.823 0.000 4.219 79 K HA -0.288 4.031 4.320 -0.001 0.000 0.459 79 K C 0.733 176.887 176.600 -0.745 0.000 1.025 79 K CA 0.553 55.896 56.287 -1.573 0.000 0.929 79 K CB -1.482 29.649 32.500 -2.281 0.000 1.918 79 K HN 0.282 nan 8.250 nan 0.000 0.276 80 G N 3.665 112.315 108.800 -0.250 0.000 5.356 80 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.309 80 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.309 80 G C 0.148 174.916 174.900 -0.220 0.000 1.451 80 G CA 0.667 45.750 45.100 -0.029 0.000 0.978 80 G HN 1.503 nan 8.290 nan 0.000 0.771 81 H N 0.839 119.801 119.070 -0.179 0.000 3.356 81 H HA 0.603 5.158 4.556 -0.001 0.000 0.260 81 H C 0.930 176.242 175.328 -0.028 0.000 1.570 81 H CA 0.374 56.351 56.048 -0.119 0.000 1.547 81 H CB -0.958 28.755 29.762 -0.080 0.000 1.774 81 H HN 0.895 nan 8.280 nan 0.000 0.542 82 H N 1.611 120.596 119.070 -0.142 0.000 2.492 82 H HA 0.202 4.757 4.556 -0.002 0.000 0.264 82 H C -0.152 175.137 175.328 -0.065 0.000 1.150 82 H CA -0.439 55.507 56.048 -0.169 0.000 0.962 82 H CB 0.298 29.975 29.762 -0.142 0.000 1.766 82 H HN 0.531 nan 8.280 nan 0.000 0.589 83 E N 1.956 122.235 120.200 0.132 0.000 2.033 83 E HA -0.016 4.334 4.350 -0.001 0.000 0.189 83 E C 2.489 179.128 176.600 0.065 0.000 0.979 83 E CA 1.207 57.673 56.400 0.110 0.000 0.802 83 E CB -0.205 29.539 29.700 0.073 0.000 0.763 83 E HN 0.494 nan 8.360 nan 0.000 0.449 84 A N 1.045 123.892 122.820 0.046 0.000 1.971 84 A HA -0.315 4.004 4.320 -0.001 0.000 0.222 84 A C 1.742 179.339 177.584 0.021 0.000 1.182 84 A CA 2.237 54.292 52.037 0.030 0.000 0.649 84 A CB -0.534 18.481 19.000 0.025 0.000 0.818 84 A HN 0.204 nan 8.150 nan 0.000 0.458 85 E N -1.582 118.625 120.200 0.011 0.000 2.415 85 E HA 0.198 4.547 4.350 -0.001 0.000 0.197 85 E C 1.664 178.268 176.600 0.006 0.000 1.007 85 E CA 0.435 56.834 56.400 -0.002 0.000 0.890 85 E CB 0.007 29.686 29.700 -0.036 0.000 0.891 85 E HN 0.588 nan 8.360 nan 0.000 0.496 86 L N 0.221 121.451 121.223 0.012 0.000 2.416 86 L HA 0.179 4.518 4.340 -0.001 0.000 0.216 86 L C 1.945 178.826 176.870 0.018 0.000 1.098 86 L CA 0.906 55.747 54.840 0.003 0.000 0.840 86 L CB 0.137 42.188 42.059 -0.013 0.000 0.981 86 L HN -0.084 nan 8.230 nan 0.000 0.462 87 K N 0.334 120.753 120.400 0.032 0.000 1.984 87 K HA -0.095 4.225 4.320 -0.001 0.000 0.209 87 K C -0.514 176.107 176.600 0.035 0.000 1.046 87 K CA 1.643 57.950 56.287 0.033 0.000 0.934 87 K CB -1.030 31.489 32.500 0.031 0.000 0.717 87 K HN 0.223 nan 8.250 nan 0.000 0.438 88 P HA -0.201 nan 4.420 nan 0.000 0.216 88 P C 1.538 178.895 177.300 0.096 0.000 1.153 88 P CA 1.057 64.189 63.100 0.054 0.000 0.858 88 P CB 0.004 31.736 31.700 0.053 0.000 0.789 89 L N -0.864 120.421 121.223 0.105 0.000 1.971 89 L HA -0.279 4.061 4.340 -0.001 0.000 0.215 89 L C 2.287 179.261 176.870 0.173 0.000 1.072 89 L CA 2.424 57.350 54.840 0.143 0.000 0.758 89 L CB -1.279 40.793 42.059 0.021 0.000 0.889 89 L HN -0.009 nan 8.230 nan 0.000 0.433 90 A N -0.988 121.887 122.820 0.092 0.000 1.873 90 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 90 A C 2.102 179.685 177.584 -0.002 0.000 1.193 90 A CA 1.972 54.094 52.037 0.142 0.000 0.629 90 A CB -0.784 18.291 19.000 0.124 0.000 0.826 90 A HN 0.561 nan 8.150 nan 0.000 0.447 91 Q N -0.258 119.523 119.800 -0.031 0.000 2.047 91 Q HA -0.239 4.100 4.340 -0.001 0.000 0.211 91 Q C 2.562 178.471 176.000 -0.152 0.000 1.005 91 Q CA 2.754 58.490 55.803 -0.110 0.000 0.866 91 Q CB -0.369 28.337 28.738 -0.054 0.000 0.938 91 Q HN 0.847 nan 8.270 nan 0.000 0.414 92 S N -0.607 115.076 115.700 -0.029 0.000 2.383 92 S HA -0.148 4.322 4.470 -0.001 0.000 0.227 92 S C 1.607 176.059 174.600 -0.247 0.000 1.026 92 S CA 1.352 59.467 58.200 -0.142 0.000 0.981 92 S CB -0.495 62.719 63.200 0.023 0.000 0.818 92 S HN 0.432 nan 8.310 nan 0.000 0.472 93 H N 1.776 120.809 119.070 -0.060 0.000 2.395 93 H HA 0.346 4.902 4.556 -0.000 0.000 0.299 93 H C 2.411 177.606 175.328 -0.222 0.000 1.070 93 H CA 1.242 57.322 56.048 0.052 0.000 1.356 93 H CB -0.426 29.470 29.762 0.223 0.000 1.401 93 H HN 0.516 nan 8.280 nan 0.000 0.524 94 A N -0.120 122.392 122.820 -0.513 0.000 1.843 94 A HA -0.110 4.210 4.320 -0.001 0.000 0.213 94 A C 2.275 179.212 177.584 -1.078 0.000 1.202 94 A CA 1.825 53.158 52.037 -1.172 0.000 0.607 94 A CB -0.804 17.130 19.000 -1.776 0.000 0.847 94 A HN 0.512 nan 8.150 nan 0.000 0.445 95 T N -3.697 110.378 114.554 -0.797 0.000 3.107 95 T HA 0.299 4.649 4.350 -0.001 0.000 0.249 95 T C 1.207 175.714 174.700 -0.321 0.000 1.096 95 T CA 0.776 62.559 62.100 -0.529 0.000 1.012 95 T CB 0.181 68.868 68.868 -0.303 0.000 0.977 95 T HN 0.454 nan 8.240 nan 0.000 0.527 96 K N -0.488 119.666 120.400 -0.411 0.000 2.524 96 K HA 0.234 4.554 4.320 -0.001 0.000 0.210 96 K C 1.938 178.293 176.600 -0.408 0.000 1.340 96 K CA -0.073 55.954 56.287 -0.434 0.000 0.880 96 K CB 0.119 32.221 32.500 -0.664 0.000 1.616 96 K HN 0.169 nan 8.250 nan 0.000 0.457 97 H N 1.311 120.250 119.070 -0.219 0.000 2.470 97 H HA 0.124 4.680 4.556 -0.001 0.000 0.289 97 H C 0.000 175.227 175.328 -0.169 0.000 1.033 97 H CA 0.860 56.769 56.048 -0.231 0.000 1.331 97 H CB 0.277 29.823 29.762 -0.359 0.000 1.414 97 H HN -0.003 nan 8.280 nan 0.000 0.545 98 K N 0.019 120.359 120.400 -0.100 0.000 3.203 98 K HA -0.094 4.226 4.320 -0.001 0.000 0.270 98 K C -1.161 175.413 176.600 -0.042 0.000 1.132 98 K CA 0.093 56.336 56.287 -0.073 0.000 0.794 98 K CB -1.792 30.682 32.500 -0.042 0.000 1.270 98 K HN 0.164 nan 8.250 nan 0.000 0.491 99 I N 2.158 122.737 120.570 0.015 0.000 2.291 99 I HA 0.192 4.361 4.170 -0.001 0.000 0.290 99 I C -1.564 174.555 176.117 0.003 0.000 1.050 99 I CA -2.540 58.787 61.300 0.045 0.000 1.245 99 I CB 0.254 38.402 38.000 0.246 0.000 1.405 99 I HN 0.022 nan 8.210 nan 0.000 0.478 100 P HA 0.126 nan 4.420 nan 0.000 0.270 100 P C 1.174 178.319 177.300 -0.259 0.000 1.223 100 P CA -0.325 62.610 63.100 -0.276 0.000 0.785 100 P CB 1.584 32.958 31.700 -0.543 0.000 0.923 101 I N 0.976 121.400 120.570 -0.243 0.000 2.493 101 I HA -0.196 3.974 4.170 -0.001 0.000 0.254 101 I C 2.274 178.233 176.117 -0.263 0.000 1.160 101 I CA 1.576 62.688 61.300 -0.315 0.000 1.445 101 I CB -1.013 36.785 38.000 -0.338 0.000 1.086 101 I HN 0.495 nan 8.210 nan 0.000 0.433 102 K N 1.086 121.302 120.400 -0.307 0.000 2.057 102 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 102 K C 2.170 178.271 176.600 -0.832 0.000 1.049 102 K CA 1.625 57.642 56.287 -0.450 0.000 0.931 102 K CB -0.329 31.943 32.500 -0.381 0.000 0.714 102 K HN 0.049 nan 8.250 nan 0.000 0.440 103 Y N 1.093 120.903 120.300 -0.817 0.000 2.256 103 Y HA -0.126 4.422 4.550 -0.003 0.000 0.288 103 Y C 1.852 177.625 175.900 -0.212 0.000 1.155 103 Y CA 0.828 58.583 58.100 -0.576 0.000 1.203 103 Y CB -0.528 37.847 38.460 -0.141 0.000 0.980 103 Y HN 0.050 nan 8.280 nan 0.000 0.530 104 L N -0.559 120.659 121.223 -0.008 0.000 2.291 104 L HA -0.120 4.219 4.340 -0.001 0.000 0.214 104 L C 2.387 179.319 176.870 0.104 0.000 1.120 104 L CA 1.155 56.047 54.840 0.085 0.000 0.799 104 L CB -0.386 41.680 42.059 0.011 0.000 0.925 104 L HN 0.196 nan 8.230 nan 0.000 0.446 105 E N 0.589 120.795 120.200 0.009 0.000 2.046 105 E HA -0.176 4.174 4.350 -0.001 0.000 0.190 105 E C 2.251 179.032 176.600 0.301 0.000 0.982 105 E CA 0.984 57.452 56.400 0.113 0.000 0.800 105 E CB 0.051 29.788 29.700 0.062 0.000 0.756 105 E HN 0.291 nan 8.360 nan 0.000 0.449 106 F N 1.245 121.226 119.950 0.051 0.000 2.115 106 F HA -0.219 4.305 4.527 -0.004 0.000 0.300 106 F C 2.477 178.357 175.800 0.132 0.000 1.092 106 F CA 0.848 58.877 58.000 0.047 0.000 1.245 106 F CB -1.057 37.875 39.000 -0.113 0.000 0.995 106 F HN 0.144 nan 8.300 nan 0.000 0.481 107 I N -0.840 119.927 120.570 0.328 0.000 2.617 107 I HA -0.210 3.959 4.170 -0.001 0.000 0.256 107 I C 2.213 178.444 176.117 0.190 0.000 1.167 107 I CA 0.696 62.139 61.300 0.238 0.000 1.469 107 I CB -0.205 37.931 38.000 0.226 0.000 1.098 107 I HN -0.021 nan 8.210 nan 0.000 0.436 108 S N 0.667 116.485 115.700 0.195 0.000 2.370 108 S HA -0.176 4.293 4.470 -0.001 0.000 0.226 108 S C 1.803 176.504 174.600 0.169 0.000 1.033 108 S CA 1.221 59.518 58.200 0.163 0.000 1.011 108 S CB -0.220 63.079 63.200 0.166 0.000 0.852 108 S HN 0.449 nan 8.310 nan 0.000 0.457 109 E N 1.228 121.542 120.200 0.190 0.000 2.216 109 E HA 0.149 4.499 4.350 -0.001 0.000 0.192 109 E C 2.209 178.916 176.600 0.178 0.000 0.988 109 E CA 0.753 57.259 56.400 0.175 0.000 0.834 109 E CB -0.460 29.339 29.700 0.166 0.000 0.772 109 E HN 0.467 nan 8.360 nan 0.000 0.479 110 A N 0.833 123.755 122.820 0.170 0.000 1.930 110 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 110 A C 2.275 179.955 177.584 0.159 0.000 1.175 110 A CA 0.884 53.016 52.037 0.157 0.000 0.627 110 A CB -0.516 18.553 19.000 0.115 0.000 0.815 110 A HN 0.180 nan 8.150 nan 0.000 0.443 111 I N -0.661 119.989 120.570 0.134 0.000 2.202 111 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 111 I C 2.265 178.441 176.117 0.098 0.000 1.091 111 I CA 1.319 62.678 61.300 0.099 0.000 1.368 111 I CB -0.269 37.792 38.000 0.102 0.000 1.058 111 I HN 0.262 nan 8.210 nan 0.000 0.410 112 I N -0.157 120.521 120.570 0.181 0.000 2.252 112 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 112 I C 2.639 178.967 176.117 0.351 0.000 1.102 112 I CA 1.392 62.869 61.300 0.295 0.000 1.385 112 I CB -0.481 37.723 38.000 0.340 0.000 1.064 112 I HN 0.255 nan 8.210 nan 0.000 0.414 113 H N 0.664 119.841 119.070 0.179 0.000 2.289 113 H HA -0.200 4.356 4.556 -0.001 0.000 0.294 113 H C 2.128 177.549 175.328 0.155 0.000 1.095 113 H CA 2.432 58.577 56.048 0.161 0.000 1.256 113 H CB -0.373 29.444 29.762 0.093 0.000 1.359 113 H HN 0.086 nan 8.280 nan 0.000 0.487 114 V N 0.429 120.376 119.914 0.054 0.000 2.427 114 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 114 V C 2.598 178.665 176.094 -0.044 0.000 1.051 114 V CA 1.752 64.010 62.300 -0.071 0.000 1.048 114 V CB -0.530 31.300 31.823 0.012 0.000 0.666 114 V HN 0.381 nan 8.190 nan 0.000 0.456 115 L N -0.708 120.453 121.223 -0.104 0.000 2.395 115 L HA -0.080 4.259 4.340 -0.001 0.000 0.218 115 L C 2.422 179.217 176.870 -0.126 0.000 1.130 115 L CA 1.203 55.881 54.840 -0.270 0.000 0.826 115 L CB -0.775 40.769 42.059 -0.859 0.000 0.941 115 L HN 0.407 nan 8.230 nan 0.000 0.451 116 H N -0.256 118.864 119.070 0.083 0.000 2.333 116 H HA -0.087 4.471 4.556 0.003 0.000 0.302 116 H C 2.470 177.848 175.328 0.083 0.000 1.075 116 H CA 1.592 57.817 56.048 0.295 0.000 1.348 116 H CB 0.119 30.061 29.762 0.299 0.000 1.393 116 H HN 0.065 nan 8.280 nan 0.000 0.509 117 S N -0.182 115.468 115.700 -0.082 0.000 2.400 117 S HA -0.193 4.277 4.470 -0.001 0.000 0.234 117 S C 1.752 176.245 174.600 -0.179 0.000 1.049 117 S CA 1.963 60.058 58.200 -0.175 0.000 1.039 117 S CB -0.106 62.945 63.200 -0.248 0.000 0.856 117 S HN 0.524 nan 8.310 nan 0.000 0.465 118 R N -1.204 119.217 120.500 -0.132 0.000 2.446 118 R HA 0.228 4.568 4.340 -0.001 0.000 0.254 118 R C -0.058 175.915 176.300 -0.545 0.000 0.918 118 R CA 0.100 56.035 56.100 -0.275 0.000 1.069 118 R CB 0.503 30.683 30.300 -0.199 0.000 1.194 118 R HN 0.381 nan 8.270 nan 0.000 0.534 119 H N -0.480 118.526 119.070 -0.107 0.000 2.716 119 H HA 0.192 4.747 4.556 -0.001 0.000 0.230 119 H C -2.235 173.098 175.328 0.009 0.000 1.401 119 H CA -1.605 54.419 56.048 -0.040 0.000 1.168 119 H CB 1.371 31.111 29.762 -0.037 0.000 1.935 119 H HN -0.080 nan 8.280 nan 0.000 0.538 120 P HA -0.180 nan 4.420 nan 0.000 0.209 120 P C 1.901 179.242 177.300 0.069 0.000 1.167 120 P CA 1.897 64.984 63.100 -0.022 0.000 0.941 120 P CB -0.073 31.583 31.700 -0.074 0.000 0.787 121 G N -2.000 106.831 108.800 0.051 0.000 2.882 121 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.206 121 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.206 121 G C 0.717 175.672 174.900 0.092 0.000 1.155 121 G CA 0.400 45.535 45.100 0.058 0.000 0.800 121 G HN 0.223 nan 8.290 nan 0.000 0.524 122 D N -1.534 118.961 120.400 0.159 0.000 2.498 122 D HA 0.154 4.793 4.640 -0.001 0.000 0.223 122 D C -0.360 176.111 176.300 0.285 0.000 1.125 122 D CA -0.427 53.688 54.000 0.192 0.000 0.835 122 D CB 0.333 41.286 40.800 0.255 0.000 1.086 122 D HN 0.075 nan 8.370 nan 0.000 0.510 123 F N 1.152 121.150 119.950 0.080 0.000 2.438 123 F HA 0.566 5.095 4.527 0.003 0.000 0.315 123 F C 0.740 176.600 175.800 0.100 0.000 1.258 123 F CA -0.890 57.164 58.000 0.090 0.000 1.180 123 F CB 0.257 39.329 39.000 0.120 0.000 1.412 123 F HN -0.177 nan 8.300 nan 0.000 0.544 124 G N 0.710 109.492 108.800 -0.030 0.000 2.510 124 G HA2 0.427 4.387 3.960 -0.001 0.000 0.280 124 G HA3 0.427 4.387 3.960 -0.001 0.000 0.280 124 G C 0.930 175.707 174.900 -0.205 0.000 1.386 124 G CA -0.044 45.007 45.100 -0.081 0.000 1.047 124 G HN 0.498 nan 8.290 nan 0.000 0.527 125 A N -0.521 122.219 122.820 -0.134 0.000 1.969 125 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 125 A C 1.911 179.407 177.584 -0.147 0.000 1.169 125 A CA 2.291 54.241 52.037 -0.146 0.000 0.635 125 A CB -0.515 18.432 19.000 -0.089 0.000 0.810 125 A HN 0.592 nan 8.150 nan 0.000 0.445 126 D N 0.264 120.596 120.400 -0.114 0.000 2.194 126 D HA 0.119 4.758 4.640 -0.001 0.000 0.204 126 D C 1.696 177.938 176.300 -0.095 0.000 0.964 126 D CA 1.169 55.115 54.000 -0.089 0.000 0.846 126 D CB -0.445 40.319 40.800 -0.060 0.000 0.962 126 D HN 0.374 nan 8.370 nan 0.000 0.490 127 A N 0.442 123.192 122.820 -0.118 0.000 1.935 127 A HA -0.107 4.213 4.320 -0.001 0.000 0.214 127 A C 2.150 179.652 177.584 -0.137 0.000 1.178 127 A CA 0.785 52.791 52.037 -0.053 0.000 0.640 127 A CB -0.513 18.527 19.000 0.067 0.000 0.825 127 A HN 0.139 nan 8.150 nan 0.000 0.447 128 Q N -0.392 119.100 119.800 -0.514 0.000 2.061 128 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 128 Q C 2.138 178.047 176.000 -0.151 0.000 0.984 128 Q CA 1.445 56.922 55.803 -0.544 0.000 0.846 128 Q CB -0.468 27.911 28.738 -0.599 0.000 0.902 128 Q HN 0.660 nan 8.270 nan 0.000 0.421 129 G N 0.587 109.305 108.800 -0.137 0.000 2.408 129 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 129 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 129 G C 1.493 176.350 174.900 -0.071 0.000 1.150 129 G CA 0.793 45.843 45.100 -0.082 0.000 0.776 129 G HN 0.411 nan 8.290 nan 0.000 0.542 130 A N 0.444 123.223 122.820 -0.069 0.000 1.877 130 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 130 A C 2.314 179.862 177.584 -0.060 0.000 1.186 130 A CA 2.276 54.259 52.037 -0.091 0.000 0.620 130 A CB -0.404 18.562 19.000 -0.057 0.000 0.822 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 M N 0.411 120.045 119.600 0.058 0.000 2.086 131 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 131 M C 1.719 178.066 176.300 0.079 0.000 1.067 131 M CA 2.287 57.667 55.300 0.134 0.000 1.116 131 M CB -0.986 31.832 32.600 0.364 0.000 1.348 131 M HN 0.519 nan 8.290 nan 0.000 0.407 132 N N -0.434 118.309 118.700 0.072 0.000 2.149 132 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 132 N C 1.562 177.081 175.510 0.015 0.000 1.019 132 N CA 1.601 54.684 53.050 0.054 0.000 0.857 132 N CB -0.040 38.469 38.487 0.035 0.000 0.997 132 N HN 0.404 nan 8.380 nan 0.000 0.426 133 K N -0.669 119.708 120.400 -0.037 0.000 2.148 133 K HA 0.003 4.322 4.320 -0.001 0.000 0.204 133 K C 1.752 178.298 176.600 -0.089 0.000 1.050 133 K CA 1.155 57.394 56.287 -0.080 0.000 0.942 133 K CB -0.037 32.375 32.500 -0.146 0.000 0.724 133 K HN 0.262 nan 8.250 nan 0.000 0.446 134 A N 0.512 123.271 122.820 -0.103 0.000 2.021 134 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 134 A C 1.850 179.492 177.584 0.097 0.000 1.163 134 A CA 0.614 52.622 52.037 -0.048 0.000 0.676 134 A CB -0.232 18.726 19.000 -0.069 0.000 0.818 134 A HN 0.131 nan 8.150 nan 0.000 0.453 135 L N -0.846 120.422 121.223 0.075 0.000 2.291 135 L HA -0.087 4.252 4.340 -0.001 0.000 0.214 135 L C 2.358 179.358 176.870 0.217 0.000 1.120 135 L CA 0.936 55.856 54.840 0.134 0.000 0.799 135 L CB -0.480 41.638 42.059 0.098 0.000 0.925 135 L HN 0.463 nan 8.230 nan 0.000 0.446 136 E N 0.465 120.742 120.200 0.130 0.000 2.016 136 E HA -0.230 4.120 4.350 -0.001 0.000 0.190 136 E C 2.099 178.766 176.600 0.110 0.000 0.985 136 E CA 0.924 57.382 56.400 0.095 0.000 0.802 136 E CB -0.108 29.620 29.700 0.046 0.000 0.762 136 E HN 0.205 nan 8.360 nan 0.000 0.448 137 L N 0.964 122.270 121.223 0.139 0.000 2.081 137 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 137 L C 2.112 179.137 176.870 0.259 0.000 1.080 137 L CA 1.670 56.626 54.840 0.192 0.000 0.754 137 L CB -0.564 41.654 42.059 0.266 0.000 0.893 137 L HN 0.153 nan 8.230 nan 0.000 0.433 138 F N 0.112 120.125 119.950 0.105 0.000 2.113 138 F HA -0.153 4.372 4.527 -0.003 0.000 0.297 138 F C 2.660 178.441 175.800 -0.032 0.000 1.103 138 F CA 1.827 59.820 58.000 -0.011 0.000 1.248 138 F CB -0.441 38.509 39.000 -0.084 0.000 0.999 138 F HN -0.008 nan 8.300 nan 0.000 0.475 139 R N 0.710 121.102 120.500 -0.181 0.000 2.148 139 R HA -0.158 4.181 4.340 -0.001 0.000 0.227 139 R C 2.253 178.409 176.300 -0.240 0.000 1.103 139 R CA 1.660 57.574 56.100 -0.310 0.000 0.983 139 R CB -0.181 30.081 30.300 -0.063 0.000 0.874 139 R HN 0.514 nan 8.270 nan 0.000 0.451 140 K N -0.546 119.789 120.400 -0.109 0.000 2.076 140 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 140 K C 1.165 177.716 176.600 -0.081 0.000 1.051 140 K CA 1.616 57.856 56.287 -0.079 0.000 0.949 140 K CB 0.024 32.512 32.500 -0.020 0.000 0.726 140 K HN -0.062 nan 8.250 nan 0.000 0.443 141 D N 1.120 121.492 120.400 -0.047 0.000 2.219 141 D HA -0.075 4.564 4.640 -0.001 0.000 0.205 141 D C 1.878 178.126 176.300 -0.087 0.000 0.970 141 D CA 0.723 54.716 54.000 -0.012 0.000 0.851 141 D CB 0.016 40.894 40.800 0.129 0.000 0.943 141 D HN 0.202 nan 8.370 nan 0.000 0.488 142 I N 0.955 121.377 120.570 -0.246 0.000 2.353 142 I HA -0.142 4.027 4.170 -0.001 0.000 0.248 142 I C 2.308 178.292 176.117 -0.222 0.000 1.119 142 I CA 0.564 61.694 61.300 -0.282 0.000 1.417 142 I CB -0.845 36.803 38.000 -0.587 0.000 1.078 142 I HN -0.105 nan 8.210 nan 0.000 0.421 143 A N 0.802 123.460 122.820 -0.269 0.000 1.930 143 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 143 A C 2.581 180.147 177.584 -0.030 0.000 1.175 143 A CA 1.608 53.514 52.037 -0.217 0.000 0.627 143 A CB -0.633 18.256 19.000 -0.185 0.000 0.815 143 A HN 0.387 nan 8.150 nan 0.000 0.443 144 A N -0.209 122.601 122.820 -0.018 0.000 1.908 144 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 144 A C 2.056 179.682 177.584 0.070 0.000 1.181 144 A CA 2.261 54.313 52.037 0.025 0.000 0.627 144 A CB -0.391 18.617 19.000 0.015 0.000 0.818 144 A HN 0.352 nan 8.150 nan 0.000 0.445 145 K N -1.058 119.398 120.400 0.094 0.000 2.057 145 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 145 K C 1.692 178.402 176.600 0.183 0.000 1.049 145 K CA 1.409 57.771 56.287 0.125 0.000 0.931 145 K CB -0.730 31.850 32.500 0.134 0.000 0.714 145 K HN 0.589 nan 8.250 nan 0.000 0.440 146 Y N 1.176 121.468 120.300 -0.012 0.000 2.145 146 Y HA -0.175 4.376 4.550 0.002 0.000 0.286 146 Y C 2.286 178.234 175.900 0.081 0.000 1.145 146 Y CA 1.449 59.568 58.100 0.031 0.000 1.148 146 Y CB -0.253 38.206 38.460 -0.002 0.000 0.981 146 Y HN 0.035 nan 8.280 nan 0.000 0.507 147 K N 0.435 120.959 120.400 0.206 0.000 2.009 147 K HA -0.282 4.038 4.320 -0.001 0.000 0.210 147 K C 2.180 178.833 176.600 0.088 0.000 1.049 147 K CA 1.905 58.261 56.287 0.116 0.000 0.929 147 K CB -0.274 32.267 32.500 0.068 0.000 0.714 147 K HN 0.402 nan 8.250 nan 0.000 0.440 148 E N 0.516 120.765 120.200 0.082 0.000 2.209 148 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 148 E C 1.678 178.315 176.600 0.061 0.000 0.993 148 E CA 0.982 57.417 56.400 0.057 0.000 0.819 148 E CB 0.037 29.766 29.700 0.049 0.000 0.745 148 E HN 0.356 nan 8.360 nan 0.000 0.477 149 L N -0.765 120.520 121.223 0.103 0.000 2.567 149 L HA 0.225 4.564 4.340 -0.001 0.000 0.225 149 L C 1.289 178.227 176.870 0.114 0.000 1.119 149 L CA 0.384 55.307 54.840 0.139 0.000 0.871 149 L CB 0.462 42.628 42.059 0.178 0.000 1.036 149 L HN 0.355 nan 8.230 nan 0.000 0.459 150 G N -0.611 108.226 108.800 0.063 0.000 2.171 150 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.238 150 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.238 150 G C -0.350 174.395 174.900 -0.259 0.000 1.039 150 G CA -0.403 44.642 45.100 -0.092 0.000 0.759 150 G HN 0.210 nan 8.290 nan 0.000 0.501 151 Y N -0.292 119.984 120.300 -0.040 0.000 2.420 151 Y HA 0.677 5.226 4.550 -0.002 0.000 0.334 151 Y C 0.863 176.812 175.900 0.081 0.000 1.094 151 Y CA -0.905 57.182 58.100 -0.021 0.000 1.126 151 Y CB 1.235 39.610 38.460 -0.142 0.000 1.217 151 Y HN 0.373 nan 8.280 nan 0.000 0.462 152 Q N 0.882 120.801 119.800 0.199 0.000 2.667 152 Q HA -0.006 4.333 4.340 -0.001 0.000 0.210 152 Q C -0.237 175.803 176.000 0.067 0.000 1.417 152 Q CA 1.296 57.179 55.803 0.133 0.000 0.607 152 Q CB -1.312 27.539 28.738 0.188 0.000 0.739 152 Q HN 1.198 nan 8.270 nan 0.000 0.315 153 G N 0.000 108.816 108.800 0.026 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.107 45.100 0.011 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925