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 2frj_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.860 174.900 -0.066 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 L N 1.499 122.651 121.223 -0.120 0.000 2.334 2 L HA 0.631 4.969 4.340 -0.003 0.000 0.275 2 L C 1.252 178.037 176.870 -0.141 0.000 1.036 2 L CA -0.425 54.199 54.840 -0.360 0.000 0.807 2 L CB 1.721 43.088 42.059 -1.154 0.000 1.231 2 L HN 0.807 nan 8.230 nan 0.000 0.438 3 S N 0.034 115.664 115.700 -0.117 0.000 2.600 3 S HA 0.121 4.589 4.470 -0.003 0.000 0.265 3 S C 0.677 175.336 174.600 0.099 0.000 1.325 3 S CA -0.538 57.668 58.200 0.009 0.000 1.002 3 S CB 0.586 63.778 63.200 -0.012 0.000 0.921 3 S HN 0.630 nan 8.310 nan 0.000 0.554 4 D N 1.862 122.355 120.400 0.155 0.000 2.123 4 D HA -0.076 4.562 4.640 -0.003 0.000 0.196 4 D C 2.087 178.474 176.300 0.145 0.000 0.992 4 D CA 1.771 55.888 54.000 0.194 0.000 0.833 4 D CB -1.037 39.837 40.800 0.124 0.000 0.954 4 D HN 0.796 nan 8.370 nan 0.000 0.455 5 G N 0.873 109.717 108.800 0.073 0.000 2.418 5 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 5 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 5 G C 1.562 176.478 174.900 0.026 0.000 1.158 5 G CA 0.583 45.711 45.100 0.045 0.000 0.771 5 G HN 0.302 nan 8.290 nan 0.000 0.545 6 E N -0.396 119.784 120.200 -0.033 0.000 2.077 6 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 6 E C 2.207 178.737 176.600 -0.117 0.000 0.989 6 E CA 0.794 57.117 56.400 -0.128 0.000 0.800 6 E CB -0.218 29.328 29.700 -0.257 0.000 0.746 6 E HN 0.709 nan 8.360 nan 0.000 0.452 7 W N 1.474 122.779 121.300 0.008 0.000 2.342 7 W HA -0.203 4.455 4.660 -0.004 0.000 0.297 7 W C 2.589 179.116 176.519 0.014 0.000 1.213 7 W CA 0.996 58.344 57.345 0.006 0.000 1.251 7 W CB -0.057 29.404 29.460 0.002 0.000 1.136 7 W HN 0.176 nan 8.180 nan 0.000 0.526 8 Q N 0.214 120.155 119.800 0.234 0.000 2.124 8 Q HA -0.249 4.089 4.340 -0.003 0.000 0.202 8 Q C 2.212 178.283 176.000 0.118 0.000 0.977 8 Q CA 1.455 57.349 55.803 0.151 0.000 0.850 8 Q CB -0.215 28.585 28.738 0.103 0.000 0.901 8 Q HN 0.371 nan 8.270 nan 0.000 0.429 9 Q N -0.497 119.357 119.800 0.089 0.000 2.079 9 Q HA -0.131 4.207 4.340 -0.003 0.000 0.200 9 Q C 2.252 178.316 176.000 0.106 0.000 0.974 9 Q CA 1.531 57.378 55.803 0.073 0.000 0.840 9 Q CB -0.013 28.744 28.738 0.032 0.000 0.898 9 Q HN 0.302 nan 8.270 nan 0.000 0.430 10 V N 1.582 121.566 119.914 0.116 0.000 2.287 10 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 10 V C 2.291 178.509 176.094 0.207 0.000 1.053 10 V CA 1.675 64.070 62.300 0.158 0.000 1.027 10 V CB -0.554 31.375 31.823 0.176 0.000 0.646 10 V HN 0.332 nan 8.190 nan 0.000 0.447 11 L N 0.069 121.418 121.223 0.209 0.000 2.291 11 L HA -0.099 4.239 4.340 -0.003 0.000 0.214 11 L C 2.405 179.375 176.870 0.167 0.000 1.120 11 L CA 1.240 56.198 54.840 0.197 0.000 0.799 11 L CB -0.719 41.429 42.059 0.147 0.000 0.925 11 L HN 0.489 nan 8.230 nan 0.000 0.446 12 N N 0.475 119.248 118.700 0.122 0.000 2.106 12 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 12 N C 1.842 177.377 175.510 0.042 0.000 1.029 12 N CA 1.236 54.329 53.050 0.071 0.000 0.848 12 N CB 0.239 38.761 38.487 0.057 0.000 1.007 12 N HN 0.072 nan 8.380 nan 0.000 0.423 13 V N 0.776 120.732 119.914 0.069 0.000 2.332 13 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 13 V C 2.097 178.163 176.094 -0.048 0.000 1.055 13 V CA 1.466 63.765 62.300 -0.002 0.000 1.038 13 V CB -0.762 31.110 31.823 0.082 0.000 0.651 13 V HN 0.538 nan 8.190 nan 0.000 0.450 14 W N 1.067 122.301 121.300 -0.110 0.000 2.374 14 W HA -0.122 4.535 4.660 -0.004 0.000 0.288 14 W C 2.179 178.609 176.519 -0.147 0.000 1.218 14 W CA 1.365 58.631 57.345 -0.131 0.000 1.245 14 W CB -0.366 29.052 29.460 -0.071 0.000 1.126 14 W HN 0.396 nan 8.180 nan 0.000 0.545 15 G N 1.030 109.800 108.800 -0.049 0.000 2.469 15 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.220 15 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.220 15 G C 1.570 176.319 174.900 -0.252 0.000 1.136 15 G CA 1.110 46.136 45.100 -0.123 0.000 0.759 15 G HN 0.264 nan 8.290 nan 0.000 0.562 16 K N -0.136 120.068 120.400 -0.326 0.000 2.057 16 K HA 0.006 4.324 4.320 -0.003 0.000 0.206 16 K C 2.572 178.840 176.600 -0.554 0.000 1.050 16 K CA 1.057 57.105 56.287 -0.399 0.000 0.935 16 K CB -0.276 31.843 32.500 -0.635 0.000 0.715 16 K HN 0.228 nan 8.250 nan 0.000 0.439 17 V N 1.992 121.372 119.914 -0.890 0.000 2.343 17 V HA -0.221 3.897 4.120 -0.003 0.000 0.247 17 V C 1.910 177.474 176.094 -0.883 0.000 1.051 17 V CA 1.755 63.248 62.300 -1.346 0.000 1.036 17 V CB -0.446 30.368 31.823 -1.682 0.000 0.654 17 V HN 0.326 nan 8.190 nan 0.000 0.451 18 E N 0.270 120.048 120.200 -0.703 0.000 2.268 18 E HA -0.124 4.224 4.350 -0.003 0.000 0.195 18 E C 2.233 178.706 176.600 -0.210 0.000 0.995 18 E CA 1.011 57.182 56.400 -0.381 0.000 0.836 18 E CB -0.242 29.314 29.700 -0.240 0.000 0.763 18 E HN 0.618 nan 8.360 nan 0.000 0.491 19 A N 1.204 123.907 122.820 -0.195 0.000 2.067 19 A HA -0.128 4.190 4.320 -0.003 0.000 0.219 19 A C 0.939 178.500 177.584 -0.038 0.000 1.158 19 A CA 1.092 53.079 52.037 -0.084 0.000 0.661 19 A CB 0.271 19.241 19.000 -0.050 0.000 0.801 19 A HN 0.103 nan 8.150 nan 0.000 0.452 20 D N -1.805 118.575 120.400 -0.033 0.000 2.668 20 D HA 0.212 4.850 4.640 -0.003 0.000 0.247 20 D C 0.276 176.621 176.300 0.075 0.000 1.268 20 D CA -0.483 53.548 54.000 0.051 0.000 0.842 20 D CB -0.206 40.659 40.800 0.108 0.000 1.399 20 D HN 0.020 nan 8.370 nan 0.000 0.530 21 I N 1.956 122.502 120.570 -0.039 0.000 2.252 21 I HA -0.022 4.146 4.170 -0.003 0.000 0.245 21 I C 2.024 178.137 176.117 -0.007 0.000 1.102 21 I CA 1.768 63.023 61.300 -0.076 0.000 1.385 21 I CB 0.176 38.131 38.000 -0.075 0.000 1.064 21 I HN 0.352 nan 8.210 nan 0.000 0.414 22 A N 0.124 122.946 122.820 0.003 0.000 1.898 22 A HA -0.040 4.278 4.320 -0.003 0.000 0.216 22 A C 2.393 179.970 177.584 -0.011 0.000 1.181 22 A CA 1.542 53.580 52.037 0.001 0.000 0.620 22 A CB -1.673 17.329 19.000 0.004 0.000 0.819 22 A HN 0.500 nan 8.150 nan 0.000 0.442 23 G N -1.197 107.596 108.800 -0.011 0.000 2.404 23 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.215 23 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.215 23 G C 1.395 176.225 174.900 -0.116 0.000 1.174 23 G CA 1.278 46.334 45.100 -0.073 0.000 0.780 23 G HN 0.672 nan 8.290 nan 0.000 0.537 24 H N 0.117 119.118 119.070 -0.115 0.000 2.357 24 H HA 0.057 4.611 4.556 -0.004 0.000 0.301 24 H C 2.815 178.076 175.328 -0.111 0.000 1.082 24 H CA 1.316 57.288 56.048 -0.128 0.000 1.342 24 H CB -0.307 29.346 29.762 -0.181 0.000 1.389 24 H HN 0.354 nan 8.280 nan 0.000 0.511 25 G N -0.021 108.792 108.800 0.022 0.000 2.421 25 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.216 25 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.216 25 G C 1.571 176.427 174.900 -0.073 0.000 1.171 25 G CA 0.750 45.838 45.100 -0.021 0.000 0.775 25 G HN 0.426 nan 8.290 nan 0.000 0.543 26 Q N 0.235 119.987 119.800 -0.079 0.000 2.061 26 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 26 Q C 2.385 178.298 176.000 -0.145 0.000 0.984 26 Q CA 1.812 57.544 55.803 -0.119 0.000 0.846 26 Q CB -0.224 28.458 28.738 -0.094 0.000 0.902 26 Q HN 0.635 nan 8.270 nan 0.000 0.421 27 E N -0.439 119.687 120.200 -0.124 0.000 2.110 27 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 27 E C 2.126 178.660 176.600 -0.110 0.000 0.988 27 E CA 1.210 57.538 56.400 -0.119 0.000 0.804 27 E CB 0.098 29.721 29.700 -0.129 0.000 0.745 27 E HN 0.219 nan 8.360 nan 0.000 0.458 28 V N 1.534 121.390 119.914 -0.097 0.000 2.295 28 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 28 V C 2.298 178.271 176.094 -0.203 0.000 1.049 28 V CA 1.501 63.750 62.300 -0.085 0.000 1.024 28 V CB -0.381 31.422 31.823 -0.034 0.000 0.648 28 V HN 0.258 nan 8.190 nan 0.000 0.447 29 L N -0.827 120.204 121.223 -0.320 0.000 2.093 29 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 29 L C 2.332 178.721 176.870 -0.802 0.000 1.085 29 L CA 1.489 55.909 54.840 -0.700 0.000 0.755 29 L CB -0.466 41.146 42.059 -0.746 0.000 0.904 29 L HN 0.268 nan 8.230 nan 0.000 0.435 30 I N -0.390 119.937 120.570 -0.405 0.000 2.226 30 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 30 I C 2.809 178.826 176.117 -0.165 0.000 1.100 30 I CA 0.938 62.105 61.300 -0.223 0.000 1.374 30 I CB -0.238 37.682 38.000 -0.133 0.000 1.057 30 I HN 0.219 nan 8.210 nan 0.000 0.413 31 R N 1.369 121.775 120.500 -0.156 0.000 2.083 31 R HA -0.215 4.123 4.340 -0.003 0.000 0.237 31 R C 2.165 178.401 176.300 -0.107 0.000 1.137 31 R CA 1.692 57.720 56.100 -0.120 0.000 0.951 31 R CB -0.811 29.445 30.300 -0.073 0.000 0.851 31 R HN 0.246 nan 8.270 nan 0.000 0.434 32 L N -0.431 120.711 121.223 -0.135 0.000 2.017 32 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 32 L C 1.848 178.763 176.870 0.076 0.000 1.073 32 L CA 1.818 56.640 54.840 -0.030 0.000 0.745 32 L CB -0.619 41.347 42.059 -0.154 0.000 0.894 32 L HN 0.158 nan 8.230 nan 0.000 0.432 33 F N -0.292 119.635 119.950 -0.039 0.000 2.206 33 F HA -0.089 4.435 4.527 -0.005 0.000 0.298 33 F C 2.703 178.447 175.800 -0.093 0.000 1.090 33 F CA 1.358 59.321 58.000 -0.061 0.000 1.323 33 F CB -1.895 37.038 39.000 -0.112 0.000 1.028 33 F HN 0.318 nan 8.300 nan 0.000 0.492 34 T N -2.824 111.769 114.554 0.064 0.000 2.896 34 T HA 0.045 4.393 4.350 -0.003 0.000 0.263 34 T C 2.362 176.973 174.700 -0.148 0.000 1.050 34 T CA 1.081 63.157 62.100 -0.040 0.000 1.140 34 T CB -1.037 67.795 68.868 -0.060 0.000 0.877 34 T HN 0.228 nan 8.240 nan 0.000 0.457 35 G N 0.614 109.268 108.800 -0.243 0.000 2.421 35 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.217 35 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.217 35 G C 0.659 175.023 174.900 -0.893 0.000 1.143 35 G CA 0.236 45.000 45.100 -0.561 0.000 0.784 35 G HN 0.695 nan 8.290 nan 0.000 0.541 36 H N -0.491 118.465 119.070 -0.189 0.000 2.538 36 H HA 0.205 4.758 4.556 -0.005 0.000 0.239 36 H C -2.078 173.204 175.328 -0.077 0.000 1.401 36 H CA -1.341 54.570 56.048 -0.229 0.000 1.499 36 H CB 1.780 31.255 29.762 -0.478 0.000 1.624 36 H HN 0.109 nan 8.280 nan 0.000 0.524 37 P HA -0.208 nan 4.420 nan 0.000 0.219 37 P C 1.820 179.144 177.300 0.041 0.000 1.146 37 P CA 1.142 64.256 63.100 0.023 0.000 0.808 37 P CB 0.405 32.101 31.700 -0.006 0.000 0.779 38 E N 0.050 120.285 120.200 0.059 0.000 2.209 38 E HA -0.210 4.138 4.350 -0.003 0.000 0.196 38 E C 1.468 178.111 176.600 0.072 0.000 0.993 38 E CA 2.201 58.655 56.400 0.091 0.000 0.819 38 E CB -1.680 28.118 29.700 0.164 0.000 0.745 38 E HN 0.330 nan 8.360 nan 0.000 0.477 39 T N -0.276 114.272 114.554 -0.010 0.000 2.867 39 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 39 T C 2.036 176.917 174.700 0.301 0.000 1.057 39 T CA 0.987 63.133 62.100 0.076 0.000 1.136 39 T CB -0.450 68.515 68.868 0.161 0.000 0.874 39 T HN 0.122 nan 8.240 nan 0.000 0.466 40 L N 1.404 122.672 121.223 0.076 0.000 2.127 40 L HA -0.017 4.321 4.340 -0.003 0.000 0.211 40 L C 2.369 179.259 176.870 0.033 0.000 1.089 40 L CA 1.729 56.418 54.840 -0.252 0.000 0.757 40 L CB -0.690 41.120 42.059 -0.416 0.000 0.899 40 L HN 0.134 nan 8.230 nan 0.000 0.434 41 E N -0.273 119.975 120.200 0.081 0.000 2.338 41 E HA -0.139 4.209 4.350 -0.003 0.000 0.197 41 E C 1.817 178.484 176.600 0.112 0.000 1.007 41 E CA 0.472 56.926 56.400 0.090 0.000 0.849 41 E CB -0.141 29.614 29.700 0.092 0.000 0.774 41 E HN 0.462 nan 8.360 nan 0.000 0.506 42 K N -0.184 120.310 120.400 0.156 0.000 2.432 42 K HA 0.039 4.357 4.320 -0.003 0.000 0.196 42 K C 0.103 176.601 176.600 -0.169 0.000 1.038 42 K CA 0.141 56.443 56.287 0.025 0.000 0.986 42 K CB 0.022 32.545 32.500 0.038 0.000 0.782 42 K HN 0.073 nan 8.250 nan 0.000 0.485 43 F N 1.645 121.602 119.950 0.012 0.000 2.311 43 F HA 0.165 4.691 4.527 -0.003 0.000 0.371 43 F C 0.973 176.705 175.800 -0.113 0.000 1.083 43 F CA -0.780 57.182 58.000 -0.063 0.000 1.113 43 F CB 1.073 40.089 39.000 0.027 0.000 1.349 43 F HN -0.151 nan 8.300 nan 0.000 0.470 44 D N 1.572 121.979 120.400 0.013 0.000 2.190 44 D HA -0.212 4.426 4.640 -0.003 0.000 0.200 44 D C 1.981 178.262 176.300 -0.031 0.000 0.992 44 D CA 1.388 55.385 54.000 -0.006 0.000 0.854 44 D CB 0.106 40.890 40.800 -0.026 0.000 0.936 44 D HN 0.565 nan 8.370 nan 0.000 0.462 45 K N -0.576 119.730 120.400 -0.156 0.000 2.444 45 K HA 0.015 4.333 4.320 -0.003 0.000 0.193 45 K C 0.689 177.096 176.600 -0.323 0.000 1.024 45 K CA 0.431 56.545 56.287 -0.288 0.000 1.077 45 K CB 0.091 32.302 32.500 -0.482 0.000 0.833 45 K HN 0.031 nan 8.250 nan 0.000 0.517 46 F N 1.813 121.791 119.950 0.047 0.000 2.767 46 F HA 0.244 4.768 4.527 -0.005 0.000 0.323 46 F C 1.402 177.019 175.800 -0.305 0.000 1.091 46 F CA -0.730 57.152 58.000 -0.197 0.000 1.192 46 F CB 0.557 39.328 39.000 -0.382 0.000 1.056 46 F HN -0.027 nan 8.300 nan 0.000 0.571 47 K N 0.552 120.958 120.400 0.011 0.000 2.360 47 K HA -0.201 4.117 4.320 -0.003 0.000 0.201 47 K C 1.404 177.989 176.600 -0.026 0.000 1.046 47 K CA 2.033 58.301 56.287 -0.031 0.000 0.945 47 K CB -0.970 31.540 32.500 0.017 0.000 0.750 47 K HN 0.486 nan 8.250 nan 0.000 0.464 48 H N 0.475 119.553 119.070 0.013 0.000 2.524 48 H HA 0.129 4.683 4.556 -0.003 0.000 0.282 48 H C 0.381 175.718 175.328 0.016 0.000 1.016 48 H CA 0.066 56.123 56.048 0.014 0.000 1.270 48 H CB -0.280 29.494 29.762 0.019 0.000 1.394 48 H HN 0.028 nan 8.280 nan 0.000 0.568 49 L N 2.088 122.984 121.223 -0.545 0.000 2.433 49 L HA 0.088 4.426 4.340 -0.003 0.000 0.284 49 L C 0.662 177.437 176.870 -0.160 0.000 1.120 49 L CA -0.218 54.409 54.840 -0.355 0.000 0.879 49 L CB 0.644 42.484 42.059 -0.366 0.000 1.232 49 L HN 0.267 nan 8.230 nan 0.000 0.454 50 K N 0.992 121.346 120.400 -0.076 0.000 2.323 50 K HA 0.122 4.440 4.320 -0.003 0.000 0.197 50 K C 0.791 177.368 176.600 -0.038 0.000 1.043 50 K CA 0.355 56.616 56.287 -0.043 0.000 0.997 50 K CB 0.456 32.949 32.500 -0.011 0.000 0.807 50 K HN 0.685 nan 8.250 nan 0.000 0.497 51 T N -3.244 111.288 114.554 -0.037 0.000 2.901 51 T HA 0.286 4.634 4.350 -0.003 0.000 0.293 51 T C 0.925 175.605 174.700 -0.033 0.000 1.084 51 T CA -0.809 61.274 62.100 -0.029 0.000 1.008 51 T CB 2.555 71.412 68.868 -0.017 0.000 1.170 51 T HN 0.001 nan 8.240 nan 0.000 0.509 52 E N 0.497 120.679 120.200 -0.029 0.000 2.110 52 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 52 E C 2.237 178.819 176.600 -0.029 0.000 0.988 52 E CA 1.266 57.648 56.400 -0.030 0.000 0.804 52 E CB -0.452 29.229 29.700 -0.032 0.000 0.745 52 E HN 0.772 nan 8.360 nan 0.000 0.458 53 A N 1.177 123.983 122.820 -0.023 0.000 1.883 53 A HA -0.267 4.051 4.320 -0.003 0.000 0.217 53 A C 1.925 179.502 177.584 -0.012 0.000 1.186 53 A CA 1.865 53.892 52.037 -0.017 0.000 0.624 53 A CB -0.563 18.431 19.000 -0.010 0.000 0.822 53 A HN 0.331 nan 8.150 nan 0.000 0.444 54 E N -0.718 119.476 120.200 -0.010 0.000 2.077 54 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 54 E C 2.132 178.724 176.600 -0.014 0.000 0.989 54 E CA 1.453 57.854 56.400 0.002 0.000 0.800 54 E CB -0.279 29.423 29.700 0.003 0.000 0.746 54 E HN 0.682 nan 8.360 nan 0.000 0.452 55 M N 0.506 120.081 119.600 -0.042 0.000 2.086 55 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 55 M C 2.405 178.672 176.300 -0.055 0.000 1.067 55 M CA 1.423 56.685 55.300 -0.062 0.000 1.116 55 M CB -0.225 32.345 32.600 -0.050 0.000 1.348 55 M HN -0.111 nan 8.290 nan 0.000 0.407 56 K N 0.585 120.959 120.400 -0.043 0.000 2.147 56 K HA -0.072 4.246 4.320 -0.003 0.000 0.205 56 K C 1.626 178.212 176.600 -0.023 0.000 1.049 56 K CA 1.409 57.671 56.287 -0.041 0.000 0.936 56 K CB -0.036 32.441 32.500 -0.038 0.000 0.722 56 K HN 0.307 nan 8.250 nan 0.000 0.446 57 A N -0.111 122.705 122.820 -0.007 0.000 2.251 57 A HA 0.087 4.405 4.320 -0.003 0.000 0.209 57 A C 0.739 178.342 177.584 0.032 0.000 1.187 57 A CA 0.114 52.158 52.037 0.012 0.000 0.823 57 A CB 0.016 19.027 19.000 0.018 0.000 0.846 57 A HN 0.210 nan 8.150 nan 0.000 0.486 58 S N 0.648 116.368 115.700 0.034 0.000 2.422 58 S HA 0.185 4.653 4.470 -0.003 0.000 0.283 58 S C 0.857 175.500 174.600 0.071 0.000 1.163 58 S CA -0.501 57.745 58.200 0.078 0.000 1.054 58 S CB 0.191 63.441 63.200 0.084 0.000 0.967 58 S HN 0.405 nan 8.310 nan 0.000 0.499 59 E N 3.740 123.992 120.200 0.087 0.000 2.150 59 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 59 E C 1.242 177.916 176.600 0.124 0.000 0.985 59 E CA 0.932 57.381 56.400 0.081 0.000 0.814 59 E CB -0.200 29.540 29.700 0.067 0.000 0.752 59 E HN 0.800 nan 8.360 nan 0.000 0.466 60 D N 0.604 121.116 120.400 0.186 0.000 2.178 60 D HA -0.104 4.534 4.640 -0.003 0.000 0.202 60 D C 2.043 178.576 176.300 0.389 0.000 0.974 60 D CA 0.386 54.554 54.000 0.281 0.000 0.841 60 D CB -0.014 40.978 40.800 0.320 0.000 0.953 60 D HN 0.105 nan 8.370 nan 0.000 0.478 61 L N 0.149 121.518 121.223 0.244 0.000 2.093 61 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 61 L C 2.244 179.112 176.870 -0.003 0.000 1.085 61 L CA 1.316 56.087 54.840 -0.115 0.000 0.755 61 L CB -0.248 41.567 42.059 -0.406 0.000 0.904 61 L HN -0.063 nan 8.230 nan 0.000 0.435 62 K N 0.122 120.539 120.400 0.028 0.000 2.057 62 K HA -0.274 4.044 4.320 -0.003 0.000 0.207 62 K C 2.269 178.913 176.600 0.072 0.000 1.049 62 K CA 1.729 58.031 56.287 0.024 0.000 0.931 62 K CB -0.077 32.434 32.500 0.017 0.000 0.714 62 K HN 0.241 nan 8.250 nan 0.000 0.440 63 K N -0.275 120.200 120.400 0.126 0.000 2.032 63 K HA -0.259 4.059 4.320 -0.003 0.000 0.209 63 K C 2.168 178.883 176.600 0.192 0.000 1.048 63 K CA 2.018 58.393 56.287 0.147 0.000 0.927 63 K CB -0.262 32.339 32.500 0.169 0.000 0.712 63 K HN 0.252 nan 8.250 nan 0.000 0.441 64 H N -0.493 118.693 119.070 0.192 0.000 2.387 64 H HA -0.004 4.550 4.556 -0.004 0.000 0.299 64 H C 1.824 177.239 175.328 0.144 0.000 1.090 64 H CA 1.974 58.159 56.048 0.228 0.000 1.332 64 H CB -0.480 29.534 29.762 0.420 0.000 1.386 64 H HN 0.395 nan 8.280 nan 0.000 0.516 65 G N -1.119 107.718 108.800 0.062 0.000 2.440 65 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.218 65 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.218 65 G C 1.770 176.657 174.900 -0.022 0.000 1.154 65 G CA 1.379 46.465 45.100 -0.023 0.000 0.767 65 G HN 0.453 nan 8.290 nan 0.000 0.552 66 T N 0.746 115.304 114.554 0.007 0.000 2.708 66 T HA -0.118 4.230 4.350 -0.003 0.000 0.266 66 T C 2.543 177.251 174.700 0.012 0.000 1.037 66 T CA 1.270 63.380 62.100 0.017 0.000 1.146 66 T CB -0.315 68.573 68.868 0.034 0.000 0.865 66 T HN 0.063 nan 8.240 nan 0.000 0.435 67 V N 1.208 121.115 119.914 -0.013 0.000 2.343 67 V HA -0.155 3.963 4.120 -0.003 0.000 0.247 67 V C 2.646 178.715 176.094 -0.042 0.000 1.051 67 V CA 1.344 63.633 62.300 -0.019 0.000 1.036 67 V CB -0.677 31.134 31.823 -0.020 0.000 0.654 67 V HN 0.316 nan 8.190 nan 0.000 0.451 68 V N -0.347 119.491 119.914 -0.127 0.000 2.261 68 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 68 V C 2.248 178.362 176.094 0.033 0.000 1.047 68 V CA 1.974 64.243 62.300 -0.052 0.000 1.015 68 V CB -0.488 31.296 31.823 -0.066 0.000 0.642 68 V HN 0.433 nan 8.190 nan 0.000 0.446 69 L N -0.455 120.807 121.223 0.066 0.000 2.217 69 L HA -0.115 4.223 4.340 -0.003 0.000 0.211 69 L C 2.565 179.591 176.870 0.260 0.000 1.107 69 L CA 1.467 56.424 54.840 0.195 0.000 0.783 69 L CB -0.884 41.264 42.059 0.148 0.000 0.919 69 L HN 0.388 nan 8.230 nan 0.000 0.442 70 T N 0.110 114.750 114.554 0.143 0.000 2.777 70 T HA -0.137 4.211 4.350 -0.003 0.000 0.266 70 T C 2.065 176.813 174.700 0.079 0.000 1.040 70 T CA 1.310 63.488 62.100 0.131 0.000 1.141 70 T CB -0.122 68.795 68.868 0.083 0.000 0.868 70 T HN 0.438 nan 8.240 nan 0.000 0.444 71 A N 1.444 124.294 122.820 0.051 0.000 1.877 71 A HA -0.033 4.285 4.320 -0.003 0.000 0.216 71 A C 2.241 179.794 177.584 -0.053 0.000 1.186 71 A CA 1.359 53.409 52.037 0.022 0.000 0.620 71 A CB -0.907 18.125 19.000 0.053 0.000 0.822 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 L N 0.229 121.392 121.223 -0.101 0.000 2.042 72 L HA -0.056 4.282 4.340 -0.003 0.000 0.210 72 L C 2.397 178.958 176.870 -0.515 0.000 1.076 72 L CA 2.369 57.013 54.840 -0.327 0.000 0.749 72 L CB -1.144 40.714 42.059 -0.336 0.000 0.893 72 L HN 0.317 nan 8.230 nan 0.000 0.432 73 G N -1.208 107.335 108.800 -0.429 0.000 2.418 73 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 73 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 73 G C 1.534 176.204 174.900 -0.384 0.000 1.158 73 G CA 0.579 45.264 45.100 -0.692 0.000 0.771 73 G HN 0.596 nan 8.290 nan 0.000 0.545 74 G N 0.948 109.650 108.800 -0.163 0.000 2.442 74 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.219 74 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.219 74 G C 1.769 176.597 174.900 -0.119 0.000 1.141 74 G CA 0.829 45.869 45.100 -0.100 0.000 0.763 74 G HN 0.451 nan 8.290 nan 0.000 0.554 75 I N 0.292 120.778 120.570 -0.139 0.000 2.202 75 I HA -0.106 4.062 4.170 -0.003 0.000 0.242 75 I C 2.700 178.759 176.117 -0.097 0.000 1.091 75 I CA 0.643 61.897 61.300 -0.076 0.000 1.368 75 I CB -0.205 37.757 38.000 -0.064 0.000 1.058 75 I HN 0.118 nan 8.210 nan 0.000 0.410 76 L N 0.452 121.521 121.223 -0.256 0.000 2.079 76 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 76 L C 2.333 179.055 176.870 -0.246 0.000 1.081 76 L CA 1.508 56.216 54.840 -0.220 0.000 0.752 76 L CB -0.612 41.181 42.059 -0.442 0.000 0.896 76 L HN 0.182 nan 8.230 nan 0.000 0.433 77 K N -0.223 120.022 120.400 -0.258 0.000 2.442 77 K HA -0.099 4.219 4.320 -0.003 0.000 0.198 77 K C 1.654 178.118 176.600 -0.227 0.000 1.042 77 K CA 0.533 56.697 56.287 -0.205 0.000 0.958 77 K CB 0.088 32.505 32.500 -0.138 0.000 0.766 77 K HN 0.114 nan 8.250 nan 0.000 0.474 78 K N 0.829 121.097 120.400 -0.220 0.000 2.459 78 K HA 0.024 4.342 4.320 -0.003 0.000 0.193 78 K C -0.057 176.308 176.600 -0.391 0.000 1.030 78 K CA 0.301 56.467 56.287 -0.201 0.000 1.026 78 K CB 0.197 32.657 32.500 -0.065 0.000 0.809 78 K HN 0.083 nan 8.250 nan 0.000 0.504 79 K N 0.087 120.003 120.400 -0.808 0.000 3.148 79 K HA -0.255 4.063 4.320 -0.003 0.000 0.267 79 K C 0.673 176.599 176.600 -1.124 0.000 0.996 79 K CA 0.338 55.516 56.287 -1.848 0.000 0.737 79 K CB -1.932 29.637 32.500 -1.552 0.000 1.308 79 K HN 0.515 nan 8.250 nan 0.000 0.470 80 G N -0.354 108.061 108.800 -0.641 0.000 2.241 80 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.244 80 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.244 80 G C -0.051 174.334 174.900 -0.860 0.000 0.998 80 G CA 0.462 45.204 45.100 -0.596 0.000 0.621 80 G HN 0.607 nan 8.290 nan 0.000 0.519 81 H N 1.127 119.948 119.070 -0.415 0.000 2.640 81 H HA 0.449 5.003 4.556 -0.003 0.000 0.220 81 H C 1.345 176.581 175.328 -0.153 0.000 1.852 81 H CA 0.491 56.385 56.048 -0.257 0.000 1.275 81 H CB -0.507 29.146 29.762 -0.183 0.000 1.675 81 H HN 0.787 nan 8.280 nan 0.000 0.523 82 H N -0.921 118.154 119.070 0.008 0.000 2.581 82 H HA 0.123 4.677 4.556 -0.003 0.000 0.275 82 H C 1.287 176.624 175.328 0.015 0.000 1.126 82 H CA -0.022 56.030 56.048 0.006 0.000 1.097 82 H CB 0.599 30.365 29.762 0.006 0.000 1.626 82 H HN 0.360 nan 8.280 nan 0.000 0.565 83 E N 2.664 122.997 120.200 0.222 0.000 2.097 83 E HA -0.195 4.153 4.350 -0.003 0.000 0.196 83 E C 2.304 178.960 176.600 0.093 0.000 1.000 83 E CA 2.093 58.585 56.400 0.153 0.000 0.804 83 E CB -0.225 29.530 29.700 0.091 0.000 0.740 83 E HN 0.533 nan 8.360 nan 0.000 0.454 84 A N -0.092 122.774 122.820 0.077 0.000 1.968 84 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 84 A C 1.962 179.574 177.584 0.048 0.000 1.169 84 A CA 1.609 53.676 52.037 0.050 0.000 0.638 84 A CB -0.431 18.592 19.000 0.038 0.000 0.812 84 A HN 0.286 nan 8.150 nan 0.000 0.446 85 E N -0.587 119.649 120.200 0.059 0.000 2.122 85 E HA 0.036 4.384 4.350 -0.003 0.000 0.190 85 E C 1.888 178.507 176.600 0.032 0.000 0.977 85 E CA 0.762 57.190 56.400 0.048 0.000 0.820 85 E CB -0.179 29.552 29.700 0.052 0.000 0.770 85 E HN 0.591 nan 8.360 nan 0.000 0.462 86 L N 0.548 121.777 121.223 0.010 0.000 2.162 86 L HA 0.006 4.344 4.340 -0.003 0.000 0.205 86 L C 2.227 179.074 176.870 -0.039 0.000 1.086 86 L CA 1.047 55.849 54.840 -0.064 0.000 0.778 86 L CB -0.035 41.885 42.059 -0.231 0.000 0.928 86 L HN -0.015 nan 8.230 nan 0.000 0.446 87 K N 0.319 120.718 120.400 -0.001 0.000 2.020 87 K HA -0.173 4.145 4.320 -0.003 0.000 0.212 87 K C -0.610 176.002 176.600 0.020 0.000 1.050 87 K CA 2.023 58.315 56.287 0.008 0.000 0.929 87 K CB -1.071 31.441 32.500 0.021 0.000 0.714 87 K HN 0.299 nan 8.250 nan 0.000 0.443 88 P HA -0.177 nan 4.420 nan 0.000 0.216 88 P C 1.635 178.982 177.300 0.078 0.000 1.150 88 P CA 1.266 64.392 63.100 0.043 0.000 0.837 88 P CB -0.062 31.666 31.700 0.045 0.000 0.786 89 L N -0.700 120.576 121.223 0.088 0.000 2.056 89 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 89 L C 2.688 179.661 176.870 0.171 0.000 1.078 89 L CA 1.599 56.533 54.840 0.156 0.000 0.749 89 L CB -0.988 41.119 42.059 0.081 0.000 0.901 89 L HN -0.041 nan 8.230 nan 0.000 0.433 90 A N -0.645 122.205 122.820 0.051 0.000 1.902 90 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 90 A C 2.143 179.835 177.584 0.181 0.000 1.181 90 A CA 1.467 53.556 52.037 0.088 0.000 0.623 90 A CB -0.399 18.595 19.000 -0.011 0.000 0.818 90 A HN 0.493 nan 8.150 nan 0.000 0.443 91 Q N -0.096 119.752 119.800 0.080 0.000 2.123 91 Q HA -0.122 4.216 4.340 -0.003 0.000 0.199 91 Q C 2.496 178.454 176.000 -0.069 0.000 0.966 91 Q CA 1.698 57.501 55.803 -0.000 0.000 0.845 91 Q CB -0.265 28.464 28.738 -0.014 0.000 0.907 91 Q HN 0.851 nan 8.270 nan 0.000 0.439 92 S N -0.011 115.678 115.700 -0.018 0.000 2.383 92 S HA -0.187 4.281 4.470 -0.003 0.000 0.227 92 S C 1.544 175.977 174.600 -0.277 0.000 1.026 92 S CA 1.250 59.347 58.200 -0.172 0.000 0.981 92 S CB -0.394 62.754 63.200 -0.088 0.000 0.818 92 S HN 0.406 nan 8.310 nan 0.000 0.472 93 H N 1.609 120.666 119.070 -0.022 0.000 2.428 93 H HA 0.392 4.945 4.556 -0.005 0.000 0.296 93 H C 2.430 177.614 175.328 -0.240 0.000 1.062 93 H CA 1.206 57.297 56.048 0.071 0.000 1.350 93 H CB -0.464 29.437 29.762 0.232 0.000 1.403 93 H HN 0.586 nan 8.280 nan 0.000 0.533 94 A N -0.352 122.220 122.820 -0.413 0.000 1.855 94 A HA -0.099 4.219 4.320 -0.003 0.000 0.213 94 A C 2.265 179.188 177.584 -1.101 0.000 1.195 94 A CA 1.868 53.080 52.037 -1.376 0.000 0.610 94 A CB -0.601 17.632 19.000 -1.278 0.000 0.837 94 A HN 0.400 nan 8.150 nan 0.000 0.444 95 T N -1.029 113.173 114.554 -0.587 0.000 2.976 95 T HA 0.033 4.381 4.350 -0.003 0.000 0.257 95 T C 1.969 176.468 174.700 -0.335 0.000 1.051 95 T CA 1.452 63.312 62.100 -0.400 0.000 1.141 95 T CB 0.037 68.750 68.868 -0.258 0.000 0.881 95 T HN 0.498 nan 8.240 nan 0.000 0.461 96 K N 0.013 120.168 120.400 -0.409 0.000 2.141 96 K HA 0.019 4.337 4.320 -0.003 0.000 0.202 96 K C 2.050 178.429 176.600 -0.368 0.000 1.045 96 K CA 0.649 56.680 56.287 -0.427 0.000 0.971 96 K CB 0.142 32.281 32.500 -0.602 0.000 0.795 96 K HN 0.258 nan 8.250 nan 0.000 0.459 97 H N 1.118 120.036 119.070 -0.253 0.000 2.562 97 H HA 0.164 4.717 4.556 -0.005 0.000 0.267 97 H C -0.132 175.096 175.328 -0.167 0.000 0.959 97 H CA 0.547 56.450 56.048 -0.242 0.000 1.204 97 H CB 0.524 30.073 29.762 -0.356 0.000 1.430 97 H HN 0.087 nan 8.280 nan 0.000 0.545 98 K N 0.578 120.895 120.400 -0.139 0.000 3.239 98 K HA -0.132 4.186 4.320 -0.003 0.000 0.270 98 K C -0.624 176.084 176.600 0.179 0.000 1.049 98 K CA 0.248 56.513 56.287 -0.037 0.000 0.769 98 K CB -2.085 30.461 32.500 0.078 0.000 1.305 98 K HN 0.226 nan 8.250 nan 0.000 0.469 99 I N 2.344 123.003 120.570 0.148 0.000 2.291 99 I HA 0.183 4.351 4.170 -0.003 0.000 0.290 99 I C -1.520 174.804 176.117 0.344 0.000 1.050 99 I CA -2.748 58.700 61.300 0.248 0.000 1.245 99 I CB 0.444 38.671 38.000 0.378 0.000 1.405 99 I HN -0.043 nan 8.210 nan 0.000 0.478 100 P HA 0.080 nan 4.420 nan 0.000 0.269 100 P C 1.183 178.517 177.300 0.057 0.000 1.215 100 P CA -0.264 62.800 63.100 -0.060 0.000 0.780 100 P CB 1.551 32.972 31.700 -0.465 0.000 0.898 101 I N 1.987 122.659 120.570 0.170 0.000 2.423 101 I HA -0.241 3.927 4.170 -0.003 0.000 0.254 101 I C 2.342 178.399 176.117 -0.099 0.000 1.151 101 I CA 1.738 63.058 61.300 0.033 0.000 1.421 101 I CB -0.496 37.494 38.000 -0.018 0.000 1.079 101 I HN 0.345 nan 8.210 nan 0.000 0.431 102 K N -0.493 119.794 120.400 -0.189 0.000 2.103 102 K HA -0.236 4.082 4.320 -0.003 0.000 0.207 102 K C 1.935 178.194 176.600 -0.569 0.000 1.048 102 K CA 1.658 57.716 56.287 -0.381 0.000 0.930 102 K CB -0.236 32.035 32.500 -0.383 0.000 0.716 102 K HN 0.324 nan 8.250 nan 0.000 0.444 103 Y N 0.496 120.543 120.300 -0.422 0.000 2.373 103 Y HA -0.069 4.478 4.550 -0.004 0.000 0.293 103 Y C 1.813 177.698 175.900 -0.025 0.000 1.129 103 Y CA 0.552 58.530 58.100 -0.203 0.000 1.226 103 Y CB -0.471 38.066 38.460 0.129 0.000 1.000 103 Y HN 0.028 nan 8.280 nan 0.000 0.549 104 L N -0.260 121.038 121.223 0.125 0.000 2.156 104 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 104 L C 2.469 179.392 176.870 0.089 0.000 1.095 104 L CA 1.326 56.234 54.840 0.115 0.000 0.770 104 L CB -0.396 41.670 42.059 0.012 0.000 0.914 104 L HN 0.172 nan 8.230 nan 0.000 0.439 105 E N 0.346 120.534 120.200 -0.019 0.000 2.051 105 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 105 E C 2.232 178.918 176.600 0.143 0.000 0.991 105 E CA 1.298 57.707 56.400 0.015 0.000 0.799 105 E CB 0.002 29.655 29.700 -0.078 0.000 0.748 105 E HN 0.300 nan 8.360 nan 0.000 0.449 106 F N 1.161 121.126 119.950 0.025 0.000 2.091 106 F HA -0.192 4.331 4.527 -0.008 0.000 0.299 106 F C 2.459 178.286 175.800 0.045 0.000 1.103 106 F CA 0.872 58.834 58.000 -0.064 0.000 1.228 106 F CB -0.907 37.909 39.000 -0.308 0.000 0.984 106 F HN 0.126 nan 8.300 nan 0.000 0.477 107 I N -0.967 119.773 120.570 0.283 0.000 2.546 107 I HA -0.244 3.924 4.170 -0.003 0.000 0.255 107 I C 2.231 178.454 176.117 0.177 0.000 1.163 107 I CA 0.808 62.233 61.300 0.207 0.000 1.457 107 I CB -0.200 37.924 38.000 0.207 0.000 1.092 107 I HN 0.013 nan 8.210 nan 0.000 0.434 108 S N 0.684 116.496 115.700 0.186 0.000 2.356 108 S HA -0.199 4.269 4.470 -0.003 0.000 0.223 108 S C 1.535 176.238 174.600 0.171 0.000 1.032 108 S CA 1.582 59.881 58.200 0.166 0.000 1.005 108 S CB -0.330 62.969 63.200 0.166 0.000 0.867 108 S HN 0.500 nan 8.310 nan 0.000 0.449 109 D N 1.680 122.195 120.400 0.192 0.000 2.144 109 D HA 0.007 4.645 4.640 -0.003 0.000 0.199 109 D C 2.106 178.529 176.300 0.205 0.000 0.984 109 D CA 1.150 55.271 54.000 0.202 0.000 0.834 109 D CB -0.458 40.473 40.800 0.217 0.000 0.955 109 D HN 0.380 nan 8.370 nan 0.000 0.465 110 A N 0.653 123.581 122.820 0.180 0.000 1.902 110 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 110 A C 2.361 180.039 177.584 0.156 0.000 1.181 110 A CA 0.839 52.965 52.037 0.149 0.000 0.623 110 A CB -0.692 18.363 19.000 0.092 0.000 0.818 110 A HN 0.192 nan 8.150 nan 0.000 0.443 111 I N 0.008 120.659 120.570 0.135 0.000 2.208 111 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 111 I C 2.148 178.332 176.117 0.112 0.000 1.097 111 I CA 0.948 62.314 61.300 0.109 0.000 1.363 111 I CB -0.230 37.834 38.000 0.107 0.000 1.051 111 I HN 0.260 nan 8.210 nan 0.000 0.413 112 I N 0.099 120.779 120.570 0.184 0.000 2.252 112 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 112 I C 2.572 178.869 176.117 0.299 0.000 1.102 112 I CA 1.822 63.282 61.300 0.267 0.000 1.385 112 I CB -1.562 36.634 38.000 0.325 0.000 1.064 112 I HN 0.343 nan 8.210 nan 0.000 0.414 113 H N 0.856 120.042 119.070 0.193 0.000 2.321 113 H HA -0.095 4.459 4.556 -0.002 0.000 0.300 113 H C 2.203 177.603 175.328 0.120 0.000 1.087 113 H CA 1.853 58.007 56.048 0.177 0.000 1.319 113 H CB 0.057 29.883 29.762 0.106 0.000 1.379 113 H HN 0.011 nan 8.280 nan 0.000 0.501 114 V N 0.468 120.459 119.914 0.129 0.000 2.427 114 V HA -0.212 3.906 4.120 -0.003 0.000 0.248 114 V C 2.567 178.629 176.094 -0.054 0.000 1.051 114 V CA 1.582 63.893 62.300 0.018 0.000 1.048 114 V CB -0.529 31.311 31.823 0.029 0.000 0.666 114 V HN 0.403 nan 8.190 nan 0.000 0.456 115 L N -0.971 120.197 121.223 -0.092 0.000 2.046 115 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 115 L C 2.664 179.444 176.870 -0.150 0.000 1.077 115 L CA 1.575 56.261 54.840 -0.257 0.000 0.747 115 L CB -0.820 40.652 42.059 -0.979 0.000 0.896 115 L HN 0.399 nan 8.230 nan 0.000 0.432 116 H N -1.461 117.623 119.070 0.024 0.000 2.389 116 H HA -0.120 4.434 4.556 -0.004 0.000 0.299 116 H C 2.594 177.881 175.328 -0.069 0.000 1.081 116 H CA 1.645 57.747 56.048 0.089 0.000 1.345 116 H CB 0.030 29.836 29.762 0.073 0.000 1.393 116 H HN 0.249 nan 8.280 nan 0.000 0.520 117 S N 0.309 115.961 115.700 -0.079 0.000 2.383 117 S HA -0.082 4.386 4.470 -0.003 0.000 0.227 117 S C 1.881 176.380 174.600 -0.168 0.000 1.026 117 S CA 1.038 59.150 58.200 -0.147 0.000 0.981 117 S CB 0.138 63.226 63.200 -0.187 0.000 0.818 117 S HN 0.362 nan 8.310 nan 0.000 0.472 118 K N -0.493 119.747 120.400 -0.265 0.000 2.361 118 K HA 0.097 4.415 4.320 -0.003 0.000 0.196 118 K C 0.029 176.195 176.600 -0.723 0.000 1.039 118 K CA 0.506 56.477 56.287 -0.528 0.000 1.001 118 K CB 0.133 32.193 32.500 -0.733 0.000 0.795 118 K HN 0.484 nan 8.250 nan 0.000 0.495 119 H N 0.498 119.540 119.070 -0.046 0.000 2.616 119 H HA 0.183 4.737 4.556 -0.004 0.000 0.229 119 H C -2.654 172.709 175.328 0.058 0.000 1.418 119 H CA -1.950 54.094 56.048 -0.007 0.000 1.248 119 H CB 0.406 30.149 29.762 -0.033 0.000 1.822 119 H HN 0.046 nan 8.280 nan 0.000 0.522 120 P HA 0.063 nan 4.420 nan 0.000 0.271 120 P C 1.206 178.580 177.300 0.125 0.000 1.226 120 P CA 1.049 64.225 63.100 0.125 0.000 0.765 120 P CB 1.142 32.871 31.700 0.049 0.000 0.835 121 G N 3.083 111.976 108.800 0.155 0.000 2.179 121 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.260 121 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.260 121 G C 0.516 175.488 174.900 0.120 0.000 0.977 121 G CA 0.488 45.656 45.100 0.113 0.000 0.641 121 G HN 0.573 nan 8.290 nan 0.000 0.533 122 D N -1.179 119.320 120.400 0.165 0.000 2.501 122 D HA 0.364 5.002 4.640 -0.003 0.000 0.224 122 D C -0.271 176.152 176.300 0.205 0.000 1.202 122 D CA -0.546 53.543 54.000 0.149 0.000 0.829 122 D CB -0.062 40.821 40.800 0.138 0.000 1.023 122 D HN 0.155 nan 8.370 nan 0.000 0.499 123 F N 0.718 120.674 119.950 0.011 0.000 2.686 123 F HA 0.600 5.125 4.527 -0.004 0.000 0.365 123 F C 0.357 176.153 175.800 -0.008 0.000 1.196 123 F CA -1.061 56.892 58.000 -0.079 0.000 1.198 123 F CB 0.415 39.258 39.000 -0.261 0.000 1.454 123 F HN -0.109 nan 8.300 nan 0.000 0.539 124 G N 1.637 110.394 108.800 -0.073 0.000 2.653 124 G HA2 0.394 4.352 3.960 -0.003 0.000 0.265 124 G HA3 0.394 4.352 3.960 -0.003 0.000 0.265 124 G C 0.876 175.643 174.900 -0.222 0.000 1.237 124 G CA -0.089 44.952 45.100 -0.100 0.000 0.946 124 G HN 0.776 nan 8.290 nan 0.000 0.522 125 A N -0.054 122.689 122.820 -0.129 0.000 1.902 125 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 125 A C 2.062 179.559 177.584 -0.146 0.000 1.181 125 A CA 2.357 54.315 52.037 -0.132 0.000 0.623 125 A CB -0.551 18.405 19.000 -0.074 0.000 0.818 125 A HN 0.699 nan 8.150 nan 0.000 0.443 126 D N 0.497 120.831 120.400 -0.109 0.000 2.117 126 D HA -0.027 4.611 4.640 -0.003 0.000 0.198 126 D C 1.854 178.090 176.300 -0.106 0.000 0.982 126 D CA 1.571 55.518 54.000 -0.088 0.000 0.828 126 D CB -0.897 39.871 40.800 -0.052 0.000 0.967 126 D HN 0.381 nan 8.370 nan 0.000 0.464 127 A N 0.511 123.253 122.820 -0.130 0.000 1.902 127 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 127 A C 2.310 179.766 177.584 -0.212 0.000 1.181 127 A CA 2.045 54.028 52.037 -0.089 0.000 0.623 127 A CB -0.986 18.022 19.000 0.014 0.000 0.818 127 A HN 0.379 nan 8.150 nan 0.000 0.443 128 Q N -0.598 118.829 119.800 -0.623 0.000 2.084 128 Q HA -0.096 4.242 4.340 -0.003 0.000 0.202 128 Q C 2.031 177.935 176.000 -0.159 0.000 0.978 128 Q CA 1.655 57.112 55.803 -0.577 0.000 0.844 128 Q CB -0.543 27.832 28.738 -0.605 0.000 0.898 128 Q HN 0.563 nan 8.270 nan 0.000 0.426 129 G N 0.352 109.068 108.800 -0.139 0.000 2.421 129 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.216 129 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.216 129 G C 1.450 176.305 174.900 -0.074 0.000 1.171 129 G CA 0.925 45.976 45.100 -0.082 0.000 0.775 129 G HN 0.504 nan 8.290 nan 0.000 0.543 130 A N 0.139 122.911 122.820 -0.079 0.000 1.873 130 A HA 0.054 4.372 4.320 -0.003 0.000 0.215 130 A C 2.327 179.863 177.584 -0.081 0.000 1.186 130 A CA 2.217 54.190 52.037 -0.108 0.000 0.616 130 A CB -0.376 18.568 19.000 -0.094 0.000 0.823 130 A HN 0.375 nan 8.150 nan 0.000 0.442 131 M N 0.157 119.775 119.600 0.030 0.000 2.159 131 M HA -0.092 4.386 4.480 -0.003 0.000 0.263 131 M C 1.960 178.299 176.300 0.066 0.000 1.063 131 M CA 2.360 57.718 55.300 0.096 0.000 1.110 131 M CB -1.055 31.708 32.600 0.271 0.000 1.374 131 M HN 0.376 nan 8.290 nan 0.000 0.411 132 T N 0.478 115.067 114.554 0.059 0.000 2.684 132 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 132 T C 1.834 176.539 174.700 0.007 0.000 1.036 132 T CA 1.740 63.870 62.100 0.050 0.000 1.148 132 T CB -0.209 68.683 68.868 0.041 0.000 0.863 132 T HN 0.439 nan 8.240 nan 0.000 0.436 133 K N 0.945 121.314 120.400 -0.051 0.000 2.063 133 K HA -0.019 4.299 4.320 -0.003 0.000 0.208 133 K C 2.666 179.204 176.600 -0.103 0.000 1.048 133 K CA 1.237 57.468 56.287 -0.094 0.000 0.928 133 K CB -0.302 32.094 32.500 -0.173 0.000 0.713 133 K HN 0.298 nan 8.250 nan 0.000 0.442 134 A N 1.272 124.006 122.820 -0.144 0.000 1.902 134 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 134 A C 2.093 179.718 177.584 0.069 0.000 1.181 134 A CA 1.233 53.215 52.037 -0.091 0.000 0.623 134 A CB -0.536 18.409 19.000 -0.091 0.000 0.818 134 A HN 0.160 nan 8.150 nan 0.000 0.443 135 L N -0.916 120.343 121.223 0.061 0.000 2.156 135 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 135 L C 2.525 179.503 176.870 0.181 0.000 1.095 135 L CA 1.281 56.197 54.840 0.126 0.000 0.770 135 L CB -0.504 41.614 42.059 0.099 0.000 0.914 135 L HN 0.454 nan 8.230 nan 0.000 0.439 136 E N 0.067 120.328 120.200 0.102 0.000 2.077 136 E HA -0.258 4.090 4.350 -0.003 0.000 0.193 136 E C 2.096 178.745 176.600 0.081 0.000 0.989 136 E CA 1.083 57.527 56.400 0.074 0.000 0.800 136 E CB -0.126 29.594 29.700 0.034 0.000 0.746 136 E HN 0.236 nan 8.360 nan 0.000 0.452 137 L N 0.582 121.868 121.223 0.105 0.000 2.046 137 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 137 L C 2.100 179.086 176.870 0.194 0.000 1.077 137 L CA 1.535 56.462 54.840 0.145 0.000 0.747 137 L CB -0.563 41.610 42.059 0.190 0.000 0.896 137 L HN 0.095 nan 8.230 nan 0.000 0.432 138 F N 0.515 120.494 119.950 0.049 0.000 2.069 138 F HA -0.277 4.248 4.527 -0.002 0.000 0.298 138 F C 2.770 178.510 175.800 -0.100 0.000 1.113 138 F CA 2.279 60.240 58.000 -0.064 0.000 1.214 138 F CB -0.416 38.544 39.000 -0.067 0.000 0.978 138 F HN 0.068 nan 8.300 nan 0.000 0.474 139 R N 0.119 120.562 120.500 -0.096 0.000 2.096 139 R HA -0.206 4.132 4.340 -0.003 0.000 0.235 139 R C 2.151 178.306 176.300 -0.241 0.000 1.127 139 R CA 1.773 57.725 56.100 -0.247 0.000 0.968 139 R CB -0.574 29.698 30.300 -0.046 0.000 0.861 139 R HN 0.383 nan 8.270 nan 0.000 0.440 140 N N 0.252 118.882 118.700 -0.118 0.000 2.188 140 N HA -0.132 4.606 4.740 -0.003 0.000 0.184 140 N C 0.963 176.410 175.510 -0.105 0.000 1.018 140 N CA 1.629 54.626 53.050 -0.089 0.000 0.858 140 N CB -0.015 38.457 38.487 -0.026 0.000 0.989 140 N HN 0.190 nan 8.380 nan 0.000 0.426 141 D N -0.124 120.214 120.400 -0.103 0.000 2.144 141 D HA -0.033 4.605 4.640 -0.003 0.000 0.200 141 D C 1.885 178.066 176.300 -0.198 0.000 0.978 141 D CA 0.577 54.525 54.000 -0.087 0.000 0.833 141 D CB -0.097 40.722 40.800 0.031 0.000 0.961 141 D HN 0.380 nan 8.370 nan 0.000 0.470 142 I N 1.042 121.385 120.570 -0.377 0.000 2.226 142 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 142 I C 2.400 178.238 176.117 -0.465 0.000 1.100 142 I CA 0.969 61.974 61.300 -0.492 0.000 1.374 142 I CB -0.168 37.380 38.000 -0.753 0.000 1.057 142 I HN -0.073 nan 8.210 nan 0.000 0.413 143 A N 0.686 123.276 122.820 -0.383 0.000 1.972 143 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 143 A C 2.516 180.067 177.584 -0.056 0.000 1.169 143 A CA 1.837 53.736 52.037 -0.229 0.000 0.635 143 A CB -0.747 18.163 19.000 -0.151 0.000 0.810 143 A HN 0.447 nan 8.150 nan 0.000 0.446 144 A N -0.286 122.499 122.820 -0.059 0.000 1.930 144 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 144 A C 2.070 179.675 177.584 0.035 0.000 1.175 144 A CA 1.682 53.717 52.037 -0.004 0.000 0.627 144 A CB -0.288 18.706 19.000 -0.010 0.000 0.815 144 A HN 0.357 nan 8.150 nan 0.000 0.443 145 K N -0.931 119.486 120.400 0.028 0.000 2.097 145 K HA -0.093 4.225 4.320 -0.003 0.000 0.205 145 K C 1.788 178.515 176.600 0.212 0.000 1.050 145 K CA 1.126 57.465 56.287 0.088 0.000 0.938 145 K CB -0.668 31.869 32.500 0.062 0.000 0.718 145 K HN 0.573 nan 8.250 nan 0.000 0.442 146 Y N 1.842 122.152 120.300 0.016 0.000 2.181 146 Y HA -0.159 4.388 4.550 -0.005 0.000 0.288 146 Y C 2.482 178.427 175.900 0.074 0.000 1.146 146 Y CA 0.885 59.036 58.100 0.086 0.000 1.164 146 Y CB -0.539 37.996 38.460 0.127 0.000 0.982 146 Y HN 0.087 nan 8.280 nan 0.000 0.515 147 K N 0.581 121.100 120.400 0.198 0.000 2.057 147 K HA -0.244 4.074 4.320 -0.003 0.000 0.207 147 K C 2.147 178.792 176.600 0.075 0.000 1.049 147 K CA 1.662 58.011 56.287 0.103 0.000 0.931 147 K CB -0.179 32.358 32.500 0.062 0.000 0.714 147 K HN 0.402 nan 8.250 nan 0.000 0.440 148 E N 0.655 120.899 120.200 0.073 0.000 2.058 148 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 148 E C 1.844 178.471 176.600 0.044 0.000 0.997 148 E CA 1.356 57.785 56.400 0.049 0.000 0.801 148 E CB -0.080 29.647 29.700 0.045 0.000 0.746 148 E HN 0.365 nan 8.360 nan 0.000 0.450 149 L N -0.458 120.801 121.223 0.059 0.000 2.478 149 L HA 0.108 4.446 4.340 -0.003 0.000 0.223 149 L C 1.554 178.454 176.870 0.050 0.000 1.140 149 L CA 0.457 55.320 54.840 0.039 0.000 0.842 149 L CB -0.111 41.956 42.059 0.014 0.000 0.953 149 L HN 0.450 nan 8.230 nan 0.000 0.452 150 G N 0.341 109.177 108.800 0.059 0.000 2.160 150 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.251 150 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.251 150 G C 0.081 175.006 174.900 0.041 0.000 1.008 150 G CA -0.078 45.044 45.100 0.037 0.000 0.724 150 G HN 0.238 nan 8.290 nan 0.000 0.514 151 F N 1.041 120.923 119.950 -0.113 0.000 2.438 151 F HA 0.611 5.147 4.527 0.015 0.000 0.356 151 F C 0.700 176.405 175.800 -0.159 0.000 1.099 151 F CA -0.177 57.699 58.000 -0.206 0.000 1.185 151 F CB 0.840 39.578 39.000 -0.436 0.000 1.115 151 F HN 0.537 nan 8.300 nan 0.000 0.526 152 Q N 0.000 119.218 119.800 -0.970 0.000 2.315 152 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 152 Q CA 0.000 55.362 55.803 -0.735 0.000 1.022 152 Q CB 0.000 28.258 28.738 -0.800 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481