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 2v1j_1_A 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 FQG 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.854 174.900 -0.076 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 1.431 122.567 121.223 -0.146 0.000 2.343 2 L HA 0.607 4.951 4.340 0.006 0.000 0.275 2 L C 1.352 178.121 176.870 -0.169 0.000 1.056 2 L CA -0.333 54.270 54.840 -0.395 0.000 0.804 2 L CB 1.638 42.954 42.059 -1.238 0.000 1.203 2 L HN 0.806 nan 8.230 nan 0.000 0.440 3 S N -0.030 115.585 115.700 -0.140 0.000 2.608 3 S HA 0.130 4.603 4.470 0.006 0.000 0.261 3 S C 0.654 175.307 174.600 0.088 0.000 1.314 3 S CA -0.577 57.620 58.200 -0.005 0.000 0.992 3 S CB 0.613 63.800 63.200 -0.021 0.000 0.935 3 S HN 0.615 nan 8.310 nan 0.000 0.564 4 D N 1.718 122.207 120.400 0.148 0.000 2.123 4 D HA -0.046 4.598 4.640 0.006 0.000 0.196 4 D C 2.118 178.506 176.300 0.146 0.000 0.992 4 D CA 1.733 55.851 54.000 0.196 0.000 0.833 4 D CB -1.074 39.801 40.800 0.126 0.000 0.954 4 D HN 0.787 nan 8.370 nan 0.000 0.455 5 G N 0.835 109.678 108.800 0.072 0.000 2.440 5 G HA2 -0.277 3.687 3.960 0.006 0.000 0.218 5 G HA3 -0.277 3.687 3.960 0.006 0.000 0.218 5 G C 1.567 176.482 174.900 0.025 0.000 1.154 5 G CA 0.672 45.798 45.100 0.044 0.000 0.767 5 G HN 0.306 nan 8.290 nan 0.000 0.552 6 E N -0.448 119.729 120.200 -0.038 0.000 2.072 6 E HA -0.126 4.228 4.350 0.006 0.000 0.191 6 E C 2.208 178.744 176.600 -0.107 0.000 0.985 6 E CA 0.763 57.085 56.400 -0.130 0.000 0.801 6 E CB -0.214 29.328 29.700 -0.264 0.000 0.750 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.468 122.770 121.300 0.004 0.000 2.363 7 W HA -0.195 4.469 4.660 0.006 0.000 0.296 7 W C 2.589 179.113 176.519 0.008 0.000 1.212 7 W CA 0.908 58.253 57.345 0.001 0.000 1.260 7 W CB -0.035 29.423 29.460 -0.004 0.000 1.131 7 W HN 0.172 nan 8.180 nan 0.000 0.530 8 Q N 0.050 119.992 119.800 0.237 0.000 2.084 8 Q HA -0.258 4.085 4.340 0.006 0.000 0.202 8 Q C 2.287 178.358 176.000 0.119 0.000 0.978 8 Q CA 1.327 57.221 55.803 0.150 0.000 0.844 8 Q CB -0.174 28.626 28.738 0.103 0.000 0.898 8 Q HN 0.227 nan 8.270 nan 0.000 0.426 9 Q N -0.338 119.516 119.800 0.090 0.000 2.084 9 Q HA -0.130 4.214 4.340 0.006 0.000 0.202 9 Q C 2.258 178.323 176.000 0.108 0.000 0.978 9 Q CA 1.359 57.207 55.803 0.074 0.000 0.844 9 Q CB -0.353 28.405 28.738 0.033 0.000 0.898 9 Q HN 0.306 nan 8.270 nan 0.000 0.426 10 V N 1.394 121.380 119.914 0.120 0.000 2.287 10 V HA -0.258 3.866 4.120 0.006 0.000 0.248 10 V C 2.415 178.630 176.094 0.202 0.000 1.053 10 V CA 1.577 63.972 62.300 0.159 0.000 1.027 10 V CB -0.615 31.318 31.823 0.183 0.000 0.646 10 V HN 0.290 nan 8.190 nan 0.000 0.447 11 L N -0.012 121.330 121.223 0.199 0.000 2.291 11 L HA -0.111 4.233 4.340 0.006 0.000 0.214 11 L C 2.305 179.276 176.870 0.168 0.000 1.120 11 L CA 1.496 56.447 54.840 0.185 0.000 0.799 11 L CB -0.685 41.453 42.059 0.131 0.000 0.925 11 L HN 0.438 nan 8.230 nan 0.000 0.446 12 N N 0.034 118.809 118.700 0.125 0.000 2.135 12 N HA -0.143 4.600 4.740 0.006 0.000 0.186 12 N C 1.774 177.315 175.510 0.051 0.000 1.027 12 N CA 0.989 54.086 53.050 0.077 0.000 0.849 12 N CB 0.038 38.562 38.487 0.062 0.000 1.002 12 N HN -0.039 nan 8.380 nan 0.000 0.425 13 V N 0.010 119.972 119.914 0.080 0.000 2.332 13 V HA -0.220 3.903 4.120 0.006 0.000 0.248 13 V C 1.937 178.008 176.094 -0.037 0.000 1.055 13 V CA 1.507 63.812 62.300 0.008 0.000 1.038 13 V CB -0.732 31.147 31.823 0.093 0.000 0.651 13 V HN 0.546 nan 8.190 nan 0.000 0.450 14 W N 1.038 122.268 121.300 -0.116 0.000 2.392 14 W HA -0.131 4.534 4.660 0.008 0.000 0.279 14 W C 2.125 178.546 176.519 -0.162 0.000 1.225 14 W CA 1.252 58.511 57.345 -0.142 0.000 1.233 14 W CB -0.293 29.119 29.460 -0.079 0.000 1.122 14 W HN 0.400 nan 8.180 nan 0.000 0.561 15 G N 0.888 109.655 108.800 -0.055 0.000 2.450 15 G HA2 -0.305 3.659 3.960 0.006 0.000 0.220 15 G HA3 -0.305 3.659 3.960 0.006 0.000 0.220 15 G C 1.555 176.296 174.900 -0.265 0.000 1.130 15 G CA 0.936 45.959 45.100 -0.129 0.000 0.760 15 G HN 0.251 nan 8.290 nan 0.000 0.557 16 K N -0.139 120.048 120.400 -0.355 0.000 2.026 16 K HA -0.003 4.321 4.320 0.006 0.000 0.208 16 K C 2.575 178.794 176.600 -0.635 0.000 1.048 16 K CA 1.066 57.089 56.287 -0.439 0.000 0.929 16 K CB -0.289 31.789 32.500 -0.703 0.000 0.713 16 K HN 0.206 nan 8.250 nan 0.000 0.439 17 V N 2.073 121.392 119.914 -0.992 0.000 2.343 17 V HA -0.229 3.894 4.120 0.006 0.000 0.247 17 V C 1.916 177.486 176.094 -0.873 0.000 1.051 17 V CA 1.780 63.236 62.300 -1.405 0.000 1.036 17 V CB -0.435 30.315 31.823 -1.788 0.000 0.654 17 V HN 0.336 nan 8.190 nan 0.000 0.451 18 E N 0.257 120.039 120.200 -0.697 0.000 2.268 18 E HA -0.128 4.225 4.350 0.006 0.000 0.195 18 E C 2.212 178.688 176.600 -0.206 0.000 0.995 18 E CA 1.045 57.227 56.400 -0.363 0.000 0.836 18 E CB -0.228 29.343 29.700 -0.215 0.000 0.763 18 E HN 0.622 nan 8.360 nan 0.000 0.491 19 A N 1.290 123.992 122.820 -0.197 0.000 2.066 19 A HA -0.113 4.210 4.320 0.006 0.000 0.218 19 A C 0.994 178.554 177.584 -0.040 0.000 1.157 19 A CA 1.016 53.001 52.037 -0.086 0.000 0.670 19 A CB 0.309 19.278 19.000 -0.050 0.000 0.804 19 A HN 0.092 nan 8.150 nan 0.000 0.453 20 D N -1.588 118.792 120.400 -0.032 0.000 2.823 20 D HA 0.197 4.841 4.640 0.006 0.000 0.255 20 D C 0.320 176.665 176.300 0.075 0.000 1.257 20 D CA -0.442 53.589 54.000 0.052 0.000 0.803 20 D CB -0.341 40.529 40.800 0.116 0.000 1.384 20 D HN 0.129 nan 8.370 nan 0.000 0.541 21 I N 1.361 121.904 120.570 -0.046 0.000 2.315 21 I HA -0.115 4.058 4.170 0.006 0.000 0.248 21 I C 1.983 178.092 176.117 -0.012 0.000 1.117 21 I CA 1.505 62.757 61.300 -0.081 0.000 1.404 21 I CB 0.302 38.248 38.000 -0.090 0.000 1.071 21 I HN 0.356 nan 8.210 nan 0.000 0.419 22 A N 0.366 123.185 122.820 -0.002 0.000 1.902 22 A HA -0.107 4.217 4.320 0.006 0.000 0.217 22 A C 2.350 179.925 177.584 -0.016 0.000 1.181 22 A CA 1.673 53.708 52.037 -0.004 0.000 0.623 22 A CB -1.571 17.428 19.000 -0.001 0.000 0.818 22 A HN 0.504 nan 8.150 nan 0.000 0.443 23 G N -1.260 107.529 108.800 -0.019 0.000 2.402 23 G HA2 -0.206 3.757 3.960 0.006 0.000 0.216 23 G HA3 -0.206 3.757 3.960 0.006 0.000 0.216 23 G C 1.385 176.204 174.900 -0.133 0.000 1.162 23 G CA 1.275 46.323 45.100 -0.086 0.000 0.777 23 G HN 0.677 nan 8.290 nan 0.000 0.539 24 H N 0.164 119.162 119.070 -0.121 0.000 2.353 24 H HA 0.031 4.590 4.556 0.005 0.000 0.300 24 H C 2.824 178.081 175.328 -0.119 0.000 1.090 24 H CA 1.415 57.380 56.048 -0.137 0.000 1.327 24 H CB -0.331 29.312 29.762 -0.197 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.088 108.719 108.800 0.012 0.000 2.418 25 G HA2 -0.308 3.656 3.960 0.006 0.000 0.217 25 G HA3 -0.308 3.656 3.960 0.006 0.000 0.217 25 G C 1.574 176.430 174.900 -0.073 0.000 1.158 25 G CA 0.757 45.840 45.100 -0.028 0.000 0.771 25 G HN 0.431 nan 8.290 nan 0.000 0.545 26 Q N 0.179 119.933 119.800 -0.077 0.000 2.030 26 Q HA -0.156 4.188 4.340 0.006 0.000 0.204 26 Q C 2.395 178.316 176.000 -0.132 0.000 0.986 26 Q CA 1.759 57.497 55.803 -0.109 0.000 0.843 26 Q CB -0.206 28.479 28.738 -0.088 0.000 0.904 26 Q HN 0.625 nan 8.270 nan 0.000 0.420 27 E N -0.461 119.668 120.200 -0.117 0.000 2.110 27 E HA -0.151 4.203 4.350 0.006 0.000 0.193 27 E C 2.123 178.668 176.600 -0.091 0.000 0.988 27 E CA 1.219 57.554 56.400 -0.108 0.000 0.804 27 E CB 0.099 29.723 29.700 -0.127 0.000 0.745 27 E HN 0.219 nan 8.360 nan 0.000 0.458 28 V N 1.575 121.439 119.914 -0.083 0.000 2.295 28 V HA -0.258 3.865 4.120 0.006 0.000 0.246 28 V C 2.317 178.306 176.094 -0.175 0.000 1.049 28 V CA 1.498 63.758 62.300 -0.068 0.000 1.024 28 V CB -0.387 31.420 31.823 -0.026 0.000 0.648 28 V HN 0.264 nan 8.190 nan 0.000 0.447 29 L N -0.823 120.228 121.223 -0.286 0.000 2.093 29 L HA -0.163 4.180 4.340 0.006 0.000 0.208 29 L C 2.339 178.770 176.870 -0.732 0.000 1.085 29 L CA 1.570 56.027 54.840 -0.639 0.000 0.755 29 L CB -0.464 41.192 42.059 -0.671 0.000 0.904 29 L HN 0.273 nan 8.230 nan 0.000 0.435 30 I N -0.425 119.930 120.570 -0.359 0.000 2.286 30 I HA -0.278 3.895 4.170 0.006 0.000 0.248 30 I C 2.793 178.829 176.117 -0.136 0.000 1.115 30 I CA 0.864 62.052 61.300 -0.187 0.000 1.392 30 I CB -0.205 37.730 38.000 -0.108 0.000 1.065 30 I HN 0.224 nan 8.210 nan 0.000 0.418 31 R N 1.374 121.798 120.500 -0.126 0.000 2.081 31 R HA -0.187 4.157 4.340 0.006 0.000 0.235 31 R C 2.123 178.377 176.300 -0.078 0.000 1.131 31 R CA 1.586 57.637 56.100 -0.082 0.000 0.960 31 R CB -0.810 29.485 30.300 -0.008 0.000 0.856 31 R HN 0.242 nan 8.270 nan 0.000 0.436 32 L N -0.365 120.790 121.223 -0.114 0.000 1.994 32 L HA -0.065 4.279 4.340 0.006 0.000 0.208 32 L C 1.816 178.733 176.870 0.078 0.000 1.071 32 L CA 1.820 56.649 54.840 -0.019 0.000 0.745 32 L CB -0.651 41.309 42.059 -0.165 0.000 0.892 32 L HN 0.142 nan 8.230 nan 0.000 0.431 33 F N -0.200 119.736 119.950 -0.024 0.000 2.206 33 F HA -0.099 4.432 4.527 0.007 0.000 0.298 33 F C 2.713 178.461 175.800 -0.088 0.000 1.090 33 F CA 1.398 59.366 58.000 -0.054 0.000 1.323 33 F CB -1.889 37.046 39.000 -0.108 0.000 1.028 33 F HN 0.326 nan 8.300 nan 0.000 0.492 34 T N -2.896 111.701 114.554 0.071 0.000 2.896 34 T HA 0.056 4.409 4.350 0.006 0.000 0.263 34 T C 2.347 176.959 174.700 -0.145 0.000 1.050 34 T CA 1.059 63.138 62.100 -0.035 0.000 1.140 34 T CB -0.990 67.845 68.868 -0.053 0.000 0.877 34 T HN 0.228 nan 8.240 nan 0.000 0.457 35 G N 0.559 109.216 108.800 -0.238 0.000 2.421 35 G HA2 -0.025 3.938 3.960 0.006 0.000 0.217 35 G HA3 -0.025 3.938 3.960 0.006 0.000 0.217 35 G C 0.667 175.032 174.900 -0.891 0.000 1.143 35 G CA 0.201 44.959 45.100 -0.569 0.000 0.784 35 G HN 0.691 nan 8.290 nan 0.000 0.541 36 H N -0.439 118.517 119.070 -0.190 0.000 2.488 36 H HA 0.205 4.765 4.556 0.006 0.000 0.237 36 H C -2.060 173.220 175.328 -0.079 0.000 1.395 36 H CA -1.344 54.562 56.048 -0.235 0.000 1.491 36 H CB 1.755 31.227 29.762 -0.483 0.000 1.567 36 H HN 0.110 nan 8.280 nan 0.000 0.508 37 P HA -0.214 nan 4.420 nan 0.000 0.218 37 P C 1.808 179.133 177.300 0.042 0.000 1.146 37 P CA 1.205 64.319 63.100 0.024 0.000 0.813 37 P CB 0.399 32.095 31.700 -0.006 0.000 0.778 38 E N -0.081 120.155 120.200 0.061 0.000 2.265 38 E HA -0.179 4.175 4.350 0.006 0.000 0.196 38 E C 1.414 178.055 176.600 0.067 0.000 0.996 38 E CA 2.022 58.478 56.400 0.093 0.000 0.832 38 E CB -1.596 28.207 29.700 0.172 0.000 0.756 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.413 114.133 114.554 -0.013 0.000 2.867 39 T HA -0.098 4.256 4.350 0.006 0.000 0.268 39 T C 2.007 176.889 174.700 0.304 0.000 1.057 39 T CA 0.870 62.997 62.100 0.044 0.000 1.136 39 T CB -0.410 68.527 68.868 0.115 0.000 0.874 39 T HN 0.114 nan 8.240 nan 0.000 0.466 40 L N 1.389 122.669 121.223 0.095 0.000 2.127 40 L HA -0.009 4.335 4.340 0.006 0.000 0.211 40 L C 2.387 179.286 176.870 0.049 0.000 1.089 40 L CA 1.703 56.411 54.840 -0.220 0.000 0.757 40 L CB -0.634 41.190 42.059 -0.392 0.000 0.899 40 L HN 0.139 nan 8.230 nan 0.000 0.434 41 E N -0.343 119.909 120.200 0.088 0.000 2.338 41 E HA -0.140 4.213 4.350 0.006 0.000 0.197 41 E C 1.836 178.506 176.600 0.116 0.000 1.007 41 E CA 0.451 56.907 56.400 0.094 0.000 0.849 41 E CB -0.130 29.627 29.700 0.096 0.000 0.774 41 E HN 0.445 nan 8.360 nan 0.000 0.506 42 K N -0.151 120.346 120.400 0.162 0.000 2.432 42 K HA 0.036 4.360 4.320 0.006 0.000 0.196 42 K C 0.154 176.661 176.600 -0.154 0.000 1.038 42 K CA 0.164 56.475 56.287 0.039 0.000 0.986 42 K CB -0.016 32.525 32.500 0.068 0.000 0.782 42 K HN 0.072 nan 8.250 nan 0.000 0.485 43 F N 1.554 121.520 119.950 0.027 0.000 2.293 43 F HA 0.150 4.681 4.527 0.007 0.000 0.370 43 F C 0.985 176.719 175.800 -0.109 0.000 1.090 43 F CA -0.722 57.244 58.000 -0.056 0.000 1.133 43 F CB 1.129 40.158 39.000 0.050 0.000 1.360 43 F HN -0.155 nan 8.300 nan 0.000 0.489 44 D N 1.555 121.960 120.400 0.008 0.000 2.182 44 D HA -0.195 4.448 4.640 0.006 0.000 0.201 44 D C 2.011 178.295 176.300 -0.027 0.000 0.986 44 D CA 1.314 55.311 54.000 -0.006 0.000 0.847 44 D CB 0.103 40.888 40.800 -0.026 0.000 0.942 44 D HN 0.555 nan 8.370 nan 0.000 0.467 45 K N -0.586 119.721 120.400 -0.154 0.000 2.487 45 K HA 0.002 4.326 4.320 0.006 0.000 0.192 45 K C 0.613 177.053 176.600 -0.266 0.000 1.027 45 K CA 0.512 56.636 56.287 -0.271 0.000 1.054 45 K CB 0.056 32.270 32.500 -0.476 0.000 0.824 45 K HN 0.027 nan 8.250 nan 0.000 0.510 46 F N 1.128 121.115 119.950 0.062 0.000 2.767 46 F HA 0.361 4.892 4.527 0.008 0.000 0.323 46 F C 1.338 176.955 175.800 -0.305 0.000 1.091 46 F CA -0.870 57.015 58.000 -0.191 0.000 1.192 46 F CB 0.466 39.230 39.000 -0.394 0.000 1.056 46 F HN -0.151 nan 8.300 nan 0.000 0.571 47 K N 0.486 120.905 120.400 0.032 0.000 2.211 47 K HA -0.186 4.137 4.320 0.006 0.000 0.204 47 K C 1.925 178.510 176.600 -0.025 0.000 1.047 47 K CA 1.569 57.850 56.287 -0.010 0.000 0.935 47 K CB -0.372 32.153 32.500 0.041 0.000 0.728 47 K HN 0.475 nan 8.250 nan 0.000 0.452 48 H N -0.060 119.018 119.070 0.013 0.000 2.547 48 H HA 0.039 4.599 4.556 0.007 0.000 0.272 48 H C 0.371 175.706 175.328 0.011 0.000 0.989 48 H CA 0.083 56.138 56.048 0.012 0.000 1.214 48 H CB -0.393 29.380 29.762 0.018 0.000 1.389 48 H HN 0.050 nan 8.280 nan 0.000 0.577 49 L N 2.573 123.455 121.223 -0.569 0.000 2.515 49 L HA 0.053 4.396 4.340 0.006 0.000 0.281 49 L C 0.933 177.700 176.870 -0.170 0.000 1.131 49 L CA -0.148 54.467 54.840 -0.374 0.000 0.905 49 L CB 0.682 42.507 42.059 -0.390 0.000 1.246 49 L HN 0.017 nan 8.230 nan 0.000 0.463 50 K N 1.213 121.562 120.400 -0.085 0.000 2.361 50 K HA 0.139 4.463 4.320 0.006 0.000 0.194 50 K C 0.641 177.216 176.600 -0.042 0.000 1.032 50 K CA 0.279 56.537 56.287 -0.048 0.000 1.048 50 K CB 0.547 33.038 32.500 -0.014 0.000 0.842 50 K HN 0.713 nan 8.250 nan 0.000 0.526 51 T N -3.677 110.850 114.554 -0.045 0.000 2.864 51 T HA 0.255 4.609 4.350 0.006 0.000 0.299 51 T C 0.868 175.545 174.700 -0.039 0.000 1.166 51 T CA -0.805 61.274 62.100 -0.034 0.000 1.007 51 T CB 2.402 71.257 68.868 -0.022 0.000 1.219 51 T HN -0.004 nan 8.240 nan 0.000 0.506 52 E N 0.591 120.772 120.200 -0.032 0.000 2.153 52 E HA -0.089 4.265 4.350 0.006 0.000 0.194 52 E C 2.211 178.793 176.600 -0.030 0.000 0.988 52 E CA 1.312 57.693 56.400 -0.031 0.000 0.811 52 E CB -0.475 29.206 29.700 -0.030 0.000 0.746 52 E HN 0.762 nan 8.360 nan 0.000 0.466 53 A N 1.264 124.069 122.820 -0.024 0.000 1.908 53 A HA -0.256 4.068 4.320 0.006 0.000 0.218 53 A C 1.942 179.517 177.584 -0.015 0.000 1.181 53 A CA 1.795 53.821 52.037 -0.019 0.000 0.627 53 A CB -0.552 18.441 19.000 -0.013 0.000 0.818 53 A HN 0.356 nan 8.150 nan 0.000 0.445 54 E N -0.672 119.519 120.200 -0.015 0.000 2.077 54 E HA -0.189 4.165 4.350 0.006 0.000 0.193 54 E C 2.120 178.706 176.600 -0.023 0.000 0.989 54 E CA 1.430 57.826 56.400 -0.006 0.000 0.800 54 E CB -0.306 29.390 29.700 -0.008 0.000 0.746 54 E HN 0.688 nan 8.360 nan 0.000 0.452 55 M N 0.658 120.227 119.600 -0.051 0.000 2.080 55 M HA -0.191 4.293 4.480 0.006 0.000 0.260 55 M C 2.369 178.635 176.300 -0.056 0.000 1.068 55 M CA 1.353 56.612 55.300 -0.069 0.000 1.109 55 M CB -0.221 32.348 32.600 -0.052 0.000 1.342 55 M HN -0.123 nan 8.290 nan 0.000 0.405 56 K N 0.894 121.269 120.400 -0.042 0.000 2.147 56 K HA -0.040 4.284 4.320 0.006 0.000 0.205 56 K C 1.623 178.210 176.600 -0.023 0.000 1.049 56 K CA 1.646 57.910 56.287 -0.039 0.000 0.936 56 K CB -0.295 32.183 32.500 -0.036 0.000 0.722 56 K HN 0.286 nan 8.250 nan 0.000 0.446 57 A N -0.255 122.560 122.820 -0.008 0.000 2.208 57 A HA 0.098 4.422 4.320 0.006 0.000 0.209 57 A C 0.835 178.437 177.584 0.030 0.000 1.161 57 A CA 0.392 52.434 52.037 0.010 0.000 0.782 57 A CB -0.257 18.753 19.000 0.016 0.000 0.816 57 A HN 0.246 nan 8.150 nan 0.000 0.477 58 S N 0.629 116.347 115.700 0.031 0.000 2.430 58 S HA 0.161 4.635 4.470 0.006 0.000 0.282 58 S C 0.871 175.513 174.600 0.070 0.000 1.186 58 S CA -0.487 57.758 58.200 0.075 0.000 1.060 58 S CB 0.202 63.452 63.200 0.084 0.000 0.966 58 S HN 0.420 nan 8.310 nan 0.000 0.501 59 E N 3.812 124.064 120.200 0.086 0.000 2.150 59 E HA -0.123 4.231 4.350 0.006 0.000 0.193 59 E C 1.173 177.845 176.600 0.120 0.000 0.985 59 E CA 0.956 57.403 56.400 0.079 0.000 0.814 59 E CB -0.186 29.554 29.700 0.068 0.000 0.752 59 E HN 0.816 nan 8.360 nan 0.000 0.466 60 D N 0.739 121.249 120.400 0.182 0.000 2.183 60 D HA -0.087 4.557 4.640 0.006 0.000 0.203 60 D C 2.059 178.588 176.300 0.381 0.000 0.969 60 D CA 0.313 54.476 54.000 0.271 0.000 0.842 60 D CB 0.000 40.981 40.800 0.302 0.000 0.957 60 D HN 0.094 nan 8.370 nan 0.000 0.484 61 L N 0.251 121.623 121.223 0.250 0.000 2.056 61 L HA -0.133 4.211 4.340 0.006 0.000 0.207 61 L C 2.269 179.144 176.870 0.008 0.000 1.078 61 L CA 1.382 56.166 54.840 -0.094 0.000 0.749 61 L CB -0.301 41.517 42.059 -0.402 0.000 0.901 61 L HN -0.038 nan 8.230 nan 0.000 0.433 62 K N 0.241 120.659 120.400 0.030 0.000 2.057 62 K HA -0.281 4.042 4.320 0.006 0.000 0.207 62 K C 2.270 178.911 176.600 0.069 0.000 1.049 62 K CA 1.803 58.104 56.287 0.023 0.000 0.931 62 K CB -0.142 32.367 32.500 0.015 0.000 0.714 62 K HN 0.256 nan 8.250 nan 0.000 0.440 63 K N -0.200 120.272 120.400 0.121 0.000 2.032 63 K HA -0.266 4.058 4.320 0.006 0.000 0.209 63 K C 2.195 178.904 176.600 0.182 0.000 1.048 63 K CA 2.067 58.438 56.287 0.140 0.000 0.927 63 K CB -0.296 32.301 32.500 0.162 0.000 0.712 63 K HN 0.286 nan 8.250 nan 0.000 0.441 64 H N -0.456 118.722 119.070 0.181 0.000 2.421 64 H HA 0.000 4.560 4.556 0.006 0.000 0.298 64 H C 1.812 177.222 175.328 0.138 0.000 1.087 64 H CA 1.922 58.100 56.048 0.218 0.000 1.330 64 H CB -0.464 29.540 29.762 0.402 0.000 1.388 64 H HN 0.399 nan 8.280 nan 0.000 0.526 65 G N -1.129 107.699 108.800 0.046 0.000 2.440 65 G HA2 -0.286 3.678 3.960 0.006 0.000 0.218 65 G HA3 -0.286 3.678 3.960 0.006 0.000 0.218 65 G C 1.774 176.653 174.900 -0.036 0.000 1.154 65 G CA 1.334 46.412 45.100 -0.037 0.000 0.767 65 G HN 0.452 nan 8.290 nan 0.000 0.552 66 T N 0.670 115.222 114.554 -0.004 0.000 2.746 66 T HA -0.095 4.258 4.350 0.006 0.000 0.267 66 T C 2.550 177.252 174.700 0.003 0.000 1.039 66 T CA 1.167 63.272 62.100 0.007 0.000 1.142 66 T CB -0.228 68.656 68.868 0.026 0.000 0.866 66 T HN 0.066 nan 8.240 nan 0.000 0.444 67 V N 1.147 121.048 119.914 -0.023 0.000 2.295 67 V HA -0.149 3.975 4.120 0.006 0.000 0.246 67 V C 2.634 178.698 176.094 -0.051 0.000 1.049 67 V CA 1.341 63.626 62.300 -0.026 0.000 1.024 67 V CB -0.646 31.164 31.823 -0.022 0.000 0.648 67 V HN 0.310 nan 8.190 nan 0.000 0.447 68 V N -0.279 119.549 119.914 -0.143 0.000 2.261 68 V HA -0.243 3.881 4.120 0.006 0.000 0.246 68 V C 2.264 178.370 176.094 0.021 0.000 1.047 68 V CA 2.027 64.287 62.300 -0.065 0.000 1.015 68 V CB -0.493 31.282 31.823 -0.080 0.000 0.642 68 V HN 0.434 nan 8.190 nan 0.000 0.446 69 L N -0.493 120.760 121.223 0.049 0.000 2.156 69 L HA -0.125 4.219 4.340 0.006 0.000 0.208 69 L C 2.579 179.593 176.870 0.239 0.000 1.095 69 L CA 1.558 56.501 54.840 0.172 0.000 0.770 69 L CB -0.937 41.189 42.059 0.111 0.000 0.914 69 L HN 0.380 nan 8.230 nan 0.000 0.439 70 T N 0.124 114.757 114.554 0.131 0.000 2.746 70 T HA -0.151 4.203 4.350 0.006 0.000 0.267 70 T C 2.048 176.795 174.700 0.078 0.000 1.039 70 T CA 1.349 63.524 62.100 0.125 0.000 1.142 70 T CB -0.128 68.787 68.868 0.077 0.000 0.866 70 T HN 0.445 nan 8.240 nan 0.000 0.444 71 A N 1.320 124.168 122.820 0.047 0.000 1.877 71 A HA 0.002 4.325 4.320 0.006 0.000 0.216 71 A C 2.236 179.785 177.584 -0.059 0.000 1.186 71 A CA 1.277 53.324 52.037 0.017 0.000 0.620 71 A CB -0.830 18.198 19.000 0.045 0.000 0.822 71 A HN 0.407 nan 8.150 nan 0.000 0.443 72 L N 0.245 121.406 121.223 -0.104 0.000 2.046 72 L HA -0.025 4.319 4.340 0.006 0.000 0.208 72 L C 2.359 178.946 176.870 -0.472 0.000 1.077 72 L CA 2.353 56.996 54.840 -0.328 0.000 0.747 72 L CB -1.087 40.772 42.059 -0.332 0.000 0.896 72 L HN 0.297 nan 8.230 nan 0.000 0.432 73 G N -1.088 107.504 108.800 -0.348 0.000 2.422 73 G HA2 -0.212 3.752 3.960 0.006 0.000 0.218 73 G HA3 -0.212 3.752 3.960 0.006 0.000 0.218 73 G C 1.520 176.207 174.900 -0.355 0.000 1.146 73 G CA 0.575 45.319 45.100 -0.592 0.000 0.769 73 G HN 0.599 nan 8.290 nan 0.000 0.547 74 G N 0.940 109.647 108.800 -0.154 0.000 2.418 74 G HA2 -0.156 3.808 3.960 0.006 0.000 0.217 74 G HA3 -0.156 3.808 3.960 0.006 0.000 0.217 74 G C 1.767 176.591 174.900 -0.126 0.000 1.158 74 G CA 0.787 45.827 45.100 -0.100 0.000 0.771 74 G HN 0.446 nan 8.290 nan 0.000 0.545 75 I N 0.319 120.800 120.570 -0.149 0.000 2.202 75 I HA -0.118 4.056 4.170 0.006 0.000 0.242 75 I C 2.704 178.747 176.117 -0.123 0.000 1.091 75 I CA 0.693 61.934 61.300 -0.098 0.000 1.368 75 I CB -0.192 37.738 38.000 -0.117 0.000 1.058 75 I HN 0.119 nan 8.210 nan 0.000 0.410 76 L N 0.425 121.480 121.223 -0.280 0.000 2.083 76 L HA -0.223 4.120 4.340 0.006 0.000 0.209 76 L C 2.368 179.068 176.870 -0.283 0.000 1.083 76 L CA 1.451 56.141 54.840 -0.250 0.000 0.752 76 L CB -0.601 41.170 42.059 -0.480 0.000 0.899 76 L HN 0.194 nan 8.230 nan 0.000 0.433 77 K N -0.222 120.009 120.400 -0.281 0.000 2.362 77 K HA -0.110 4.213 4.320 0.006 0.000 0.200 77 K C 1.713 178.169 176.600 -0.239 0.000 1.046 77 K CA 0.568 56.721 56.287 -0.223 0.000 0.952 77 K CB 0.048 32.458 32.500 -0.150 0.000 0.753 77 K HN 0.121 nan 8.250 nan 0.000 0.466 78 K N 0.958 121.220 120.400 -0.230 0.000 2.459 78 K HA 0.012 4.336 4.320 0.006 0.000 0.193 78 K C -0.039 176.323 176.600 -0.397 0.000 1.030 78 K CA 0.326 56.491 56.287 -0.203 0.000 1.026 78 K CB 0.149 32.610 32.500 -0.064 0.000 0.809 78 K HN 0.099 nan 8.250 nan 0.000 0.504 79 K N 0.049 119.951 120.400 -0.830 0.000 3.156 79 K HA -0.259 4.065 4.320 0.006 0.000 0.266 79 K C 0.671 176.553 176.600 -1.197 0.000 0.966 79 K CA 0.327 55.471 56.287 -1.904 0.000 0.719 79 K CB -1.901 29.659 32.500 -1.566 0.000 1.333 79 K HN 0.512 nan 8.250 nan 0.000 0.468 80 G N -0.059 108.357 108.800 -0.640 0.000 2.258 80 G HA2 -0.287 3.677 3.960 0.006 0.000 0.233 80 G HA3 -0.287 3.677 3.960 0.006 0.000 0.233 80 G C -0.045 174.335 174.900 -0.866 0.000 1.006 80 G CA 0.210 44.999 45.100 -0.518 0.000 0.620 80 G HN 0.570 nan 8.290 nan 0.000 0.511 81 H N 1.564 120.385 119.070 -0.415 0.000 2.640 81 H HA 0.259 4.819 4.556 0.006 0.000 0.220 81 H C 1.139 176.362 175.328 -0.174 0.000 1.852 81 H CA 0.761 56.643 56.048 -0.277 0.000 1.275 81 H CB -0.756 28.892 29.762 -0.190 0.000 1.675 81 H HN 0.853 nan 8.280 nan 0.000 0.523 82 H N -0.737 118.341 119.070 0.013 0.000 2.567 82 H HA 0.102 4.661 4.556 0.006 0.000 0.267 82 H C 1.239 176.579 175.328 0.020 0.000 1.148 82 H CA -0.114 55.939 56.048 0.009 0.000 1.031 82 H CB 0.679 30.444 29.762 0.005 0.000 1.691 82 H HN 0.244 nan 8.280 nan 0.000 0.588 83 E N 2.674 122.994 120.200 0.200 0.000 2.070 83 E HA -0.193 4.161 4.350 0.006 0.000 0.197 83 E C 2.336 178.998 176.600 0.104 0.000 1.004 83 E CA 2.147 58.640 56.400 0.154 0.000 0.805 83 E CB -0.252 29.499 29.700 0.084 0.000 0.744 83 E HN 0.511 nan 8.360 nan 0.000 0.451 84 A N 0.030 122.899 122.820 0.081 0.000 1.933 84 A HA -0.168 4.156 4.320 0.006 0.000 0.218 84 A C 2.027 179.645 177.584 0.056 0.000 1.175 84 A CA 1.813 53.884 52.037 0.055 0.000 0.628 84 A CB -0.546 18.478 19.000 0.040 0.000 0.814 84 A HN 0.313 nan 8.150 nan 0.000 0.444 85 E N -0.695 119.548 120.200 0.071 0.000 2.112 85 E HA 0.027 4.381 4.350 0.006 0.000 0.190 85 E C 1.897 178.524 176.600 0.046 0.000 0.979 85 E CA 0.784 57.218 56.400 0.057 0.000 0.814 85 E CB -0.169 29.565 29.700 0.057 0.000 0.762 85 E HN 0.604 nan 8.360 nan 0.000 0.460 86 L N 0.479 121.725 121.223 0.037 0.000 2.127 86 L HA 0.008 4.352 4.340 0.006 0.000 0.203 86 L C 2.218 179.082 176.870 -0.011 0.000 1.080 86 L CA 1.033 55.858 54.840 -0.025 0.000 0.768 86 L CB -0.046 41.930 42.059 -0.139 0.000 0.924 86 L HN -0.025 nan 8.230 nan 0.000 0.444 87 K N 0.295 120.708 120.400 0.022 0.000 2.020 87 K HA -0.174 4.149 4.320 0.006 0.000 0.212 87 K C -0.646 175.973 176.600 0.031 0.000 1.050 87 K CA 2.050 58.351 56.287 0.023 0.000 0.929 87 K CB -1.060 31.459 32.500 0.032 0.000 0.714 87 K HN 0.292 nan 8.250 nan 0.000 0.443 88 P HA -0.168 nan 4.420 nan 0.000 0.217 88 P C 1.541 178.891 177.300 0.083 0.000 1.150 88 P CA 1.315 64.445 63.100 0.050 0.000 0.832 88 P CB -0.049 31.682 31.700 0.053 0.000 0.787 89 L N -0.647 120.629 121.223 0.088 0.000 2.056 89 L HA -0.102 4.242 4.340 0.006 0.000 0.207 89 L C 2.764 179.712 176.870 0.131 0.000 1.078 89 L CA 1.477 56.397 54.840 0.133 0.000 0.749 89 L CB -1.119 40.974 42.059 0.057 0.000 0.901 89 L HN -0.058 nan 8.230 nan 0.000 0.433 90 A N -0.480 122.365 122.820 0.042 0.000 1.908 90 A HA -0.253 4.071 4.320 0.006 0.000 0.218 90 A C 2.195 179.887 177.584 0.181 0.000 1.181 90 A CA 1.584 53.680 52.037 0.097 0.000 0.627 90 A CB -0.437 18.573 19.000 0.017 0.000 0.818 90 A HN 0.486 nan 8.150 nan 0.000 0.445 91 Q N -0.142 119.706 119.800 0.080 0.000 2.123 91 Q HA -0.123 4.221 4.340 0.006 0.000 0.199 91 Q C 2.511 178.469 176.000 -0.070 0.000 0.966 91 Q CA 1.720 57.520 55.803 -0.004 0.000 0.845 91 Q CB -0.271 28.459 28.738 -0.013 0.000 0.907 91 Q HN 0.859 nan 8.270 nan 0.000 0.439 92 S N 0.014 115.712 115.700 -0.004 0.000 2.383 92 S HA -0.177 4.296 4.470 0.006 0.000 0.227 92 S C 1.558 175.993 174.600 -0.276 0.000 1.026 92 S CA 1.197 59.304 58.200 -0.154 0.000 0.981 92 S CB -0.408 62.764 63.200 -0.047 0.000 0.818 92 S HN 0.396 nan 8.310 nan 0.000 0.472 93 H N 1.723 120.766 119.070 -0.046 0.000 2.428 93 H HA 0.386 4.946 4.556 0.006 0.000 0.296 93 H C 2.408 177.576 175.328 -0.266 0.000 1.062 93 H CA 1.139 57.218 56.048 0.051 0.000 1.350 93 H CB -0.511 29.395 29.762 0.239 0.000 1.403 93 H HN 0.590 nan 8.280 nan 0.000 0.533 94 A N -0.099 122.453 122.820 -0.448 0.000 1.855 94 A HA -0.123 4.200 4.320 0.006 0.000 0.213 94 A C 2.481 179.397 177.584 -1.113 0.000 1.195 94 A CA 1.877 53.065 52.037 -1.415 0.000 0.610 94 A CB -0.855 17.361 19.000 -1.305 0.000 0.837 94 A HN 0.541 nan 8.150 nan 0.000 0.444 95 T N -2.552 111.643 114.554 -0.600 0.000 2.894 95 T HA 0.024 4.377 4.350 0.006 0.000 0.258 95 T C 1.900 176.393 174.700 -0.345 0.000 1.043 95 T CA 1.532 63.389 62.100 -0.405 0.000 1.141 95 T CB -0.075 68.635 68.868 -0.262 0.000 0.873 95 T HN 0.405 nan 8.240 nan 0.000 0.449 96 K N -0.320 119.825 120.400 -0.426 0.000 2.121 96 K HA 0.040 4.364 4.320 0.006 0.000 0.203 96 K C 2.322 178.699 176.600 -0.372 0.000 1.041 96 K CA 0.507 56.533 56.287 -0.435 0.000 0.969 96 K CB 0.091 32.222 32.500 -0.614 0.000 0.799 96 K HN 0.364 nan 8.250 nan 0.000 0.456 97 H N 1.185 120.103 119.070 -0.252 0.000 2.544 97 H HA 0.145 4.705 4.556 0.007 0.000 0.269 97 H C -0.098 175.130 175.328 -0.167 0.000 0.970 97 H CA 0.540 56.438 56.048 -0.250 0.000 1.219 97 H CB 0.459 29.989 29.762 -0.388 0.000 1.421 97 H HN 0.084 nan 8.280 nan 0.000 0.555 98 K N 0.558 120.873 120.400 -0.143 0.000 3.244 98 K HA -0.132 4.191 4.320 0.006 0.000 0.270 98 K C -0.610 176.110 176.600 0.200 0.000 1.016 98 K CA 0.244 56.517 56.287 -0.022 0.000 0.754 98 K CB -2.099 30.454 32.500 0.088 0.000 1.326 98 K HN 0.245 nan 8.250 nan 0.000 0.465 99 I N 1.818 122.491 120.570 0.172 0.000 2.291 99 I HA 0.191 4.365 4.170 0.006 0.000 0.290 99 I C -1.786 174.557 176.117 0.378 0.000 1.050 99 I CA -2.836 58.632 61.300 0.281 0.000 1.245 99 I CB 0.448 38.689 38.000 0.401 0.000 1.405 99 I HN -0.098 nan 8.210 nan 0.000 0.478 100 P HA 0.085 nan 4.420 nan 0.000 0.267 100 P C 1.240 178.573 177.300 0.056 0.000 1.200 100 P CA -0.197 62.863 63.100 -0.066 0.000 0.772 100 P CB 1.236 32.641 31.700 -0.492 0.000 0.855 101 I N 2.257 122.926 120.570 0.164 0.000 2.423 101 I HA -0.268 3.906 4.170 0.006 0.000 0.254 101 I C 2.101 178.148 176.117 -0.116 0.000 1.151 101 I CA 1.816 63.119 61.300 0.006 0.000 1.421 101 I CB -0.421 37.544 38.000 -0.059 0.000 1.079 101 I HN 0.247 nan 8.210 nan 0.000 0.431 102 K N -0.023 120.254 120.400 -0.205 0.000 2.113 102 K HA -0.239 4.084 4.320 0.006 0.000 0.208 102 K C 1.908 178.178 176.600 -0.549 0.000 1.047 102 K CA 1.875 57.927 56.287 -0.392 0.000 0.928 102 K CB -0.457 31.813 32.500 -0.385 0.000 0.716 102 K HN 0.374 nan 8.250 nan 0.000 0.446 103 Y N 0.378 120.449 120.300 -0.382 0.000 2.352 103 Y HA -0.028 4.526 4.550 0.007 0.000 0.292 103 Y C 1.852 177.737 175.900 -0.024 0.000 1.136 103 Y CA 0.554 58.547 58.100 -0.178 0.000 1.227 103 Y CB -0.520 38.029 38.460 0.148 0.000 0.991 103 Y HN 0.015 nan 8.280 nan 0.000 0.545 104 L N -0.324 120.971 121.223 0.120 0.000 2.156 104 L HA -0.140 4.204 4.340 0.006 0.000 0.208 104 L C 2.436 179.355 176.870 0.083 0.000 1.095 104 L CA 1.253 56.162 54.840 0.115 0.000 0.770 104 L CB -0.414 41.647 42.059 0.005 0.000 0.914 104 L HN 0.176 nan 8.230 nan 0.000 0.439 105 E N 0.557 120.738 120.200 -0.031 0.000 2.051 105 E HA -0.225 4.129 4.350 0.006 0.000 0.192 105 E C 2.224 178.898 176.600 0.124 0.000 0.991 105 E CA 1.380 57.778 56.400 -0.003 0.000 0.799 105 E CB -0.005 29.631 29.700 -0.107 0.000 0.748 105 E HN 0.299 nan 8.360 nan 0.000 0.449 106 F N 1.087 121.048 119.950 0.018 0.000 2.126 106 F HA -0.162 4.368 4.527 0.006 0.000 0.299 106 F C 2.429 178.251 175.800 0.036 0.000 1.096 106 F CA 0.811 58.758 58.000 -0.089 0.000 1.255 106 F CB -0.795 37.974 39.000 -0.384 0.000 0.997 106 F HN 0.131 nan 8.300 nan 0.000 0.479 107 I N -1.033 119.702 120.570 0.275 0.000 2.439 107 I HA -0.238 3.935 4.170 0.006 0.000 0.251 107 I C 2.238 178.464 176.117 0.183 0.000 1.139 107 I CA 0.786 62.211 61.300 0.209 0.000 1.438 107 I CB -0.195 37.931 38.000 0.210 0.000 1.085 107 I HN 0.002 nan 8.210 nan 0.000 0.427 108 S N 0.730 116.544 115.700 0.191 0.000 2.356 108 S HA -0.209 4.265 4.470 0.006 0.000 0.223 108 S C 1.541 176.246 174.600 0.176 0.000 1.032 108 S CA 1.636 59.939 58.200 0.172 0.000 1.005 108 S CB -0.354 62.946 63.200 0.168 0.000 0.867 108 S HN 0.498 nan 8.310 nan 0.000 0.449 109 D N 1.628 122.145 120.400 0.195 0.000 2.144 109 D HA -0.001 4.643 4.640 0.006 0.000 0.199 109 D C 2.106 178.534 176.300 0.214 0.000 0.984 109 D CA 1.164 55.288 54.000 0.207 0.000 0.834 109 D CB -0.461 40.473 40.800 0.223 0.000 0.955 109 D HN 0.381 nan 8.370 nan 0.000 0.465 110 A N 0.582 123.519 122.820 0.196 0.000 1.933 110 A HA -0.139 4.185 4.320 0.006 0.000 0.218 110 A C 2.359 180.048 177.584 0.174 0.000 1.175 110 A CA 0.845 52.986 52.037 0.174 0.000 0.628 110 A CB -0.669 18.403 19.000 0.119 0.000 0.814 110 A HN 0.203 nan 8.150 nan 0.000 0.444 111 I N -0.059 120.598 120.570 0.145 0.000 2.226 111 I HA -0.235 3.939 4.170 0.006 0.000 0.245 111 I C 2.139 178.321 176.117 0.109 0.000 1.100 111 I CA 0.856 62.223 61.300 0.111 0.000 1.374 111 I CB -0.245 37.821 38.000 0.110 0.000 1.057 111 I HN 0.245 nan 8.210 nan 0.000 0.413 112 I N 0.325 121.007 120.570 0.185 0.000 2.226 112 I HA -0.316 3.858 4.170 0.006 0.000 0.245 112 I C 2.616 178.910 176.117 0.296 0.000 1.100 112 I CA 1.867 63.330 61.300 0.272 0.000 1.374 112 I CB -1.613 36.584 38.000 0.330 0.000 1.057 112 I HN 0.354 nan 8.210 nan 0.000 0.413 113 H N 1.020 120.209 119.070 0.198 0.000 2.321 113 H HA -0.108 4.454 4.556 0.010 0.000 0.300 113 H C 2.159 177.563 175.328 0.127 0.000 1.087 113 H CA 2.006 58.164 56.048 0.183 0.000 1.319 113 H CB -0.138 29.692 29.762 0.112 0.000 1.379 113 H HN 0.028 nan 8.280 nan 0.000 0.501 114 V N 0.599 120.522 119.914 0.015 0.000 2.427 114 V HA -0.221 3.903 4.120 0.006 0.000 0.248 114 V C 2.676 178.696 176.094 -0.124 0.000 1.051 114 V CA 1.688 63.934 62.300 -0.091 0.000 1.048 114 V CB -0.592 31.227 31.823 -0.007 0.000 0.666 114 V HN 0.405 nan 8.190 nan 0.000 0.456 115 L N -1.002 120.137 121.223 -0.141 0.000 2.046 115 L HA -0.189 4.155 4.340 0.006 0.000 0.208 115 L C 2.670 179.440 176.870 -0.167 0.000 1.077 115 L CA 1.547 56.212 54.840 -0.292 0.000 0.747 115 L CB -0.825 40.629 42.059 -1.008 0.000 0.896 115 L HN 0.399 nan 8.230 nan 0.000 0.432 116 H N -1.463 117.619 119.070 0.019 0.000 2.389 116 H HA -0.121 4.435 4.556 0.001 0.000 0.299 116 H C 2.592 177.877 175.328 -0.072 0.000 1.081 116 H CA 1.638 57.744 56.048 0.097 0.000 1.345 116 H CB 0.016 29.850 29.762 0.121 0.000 1.393 116 H HN 0.245 nan 8.280 nan 0.000 0.520 117 S N 0.268 115.894 115.700 -0.124 0.000 2.383 117 S HA -0.076 4.398 4.470 0.006 0.000 0.227 117 S C 1.890 176.373 174.600 -0.196 0.000 1.026 117 S CA 0.985 59.062 58.200 -0.206 0.000 0.981 117 S CB 0.154 63.143 63.200 -0.352 0.000 0.818 117 S HN 0.368 nan 8.310 nan 0.000 0.472 118 K N -0.504 119.731 120.400 -0.274 0.000 2.314 118 K HA 0.092 4.415 4.320 0.006 0.000 0.198 118 K C 0.094 176.257 176.600 -0.729 0.000 1.045 118 K CA 0.570 56.544 56.287 -0.523 0.000 0.988 118 K CB 0.102 32.179 32.500 -0.706 0.000 0.783 118 K HN 0.478 nan 8.250 nan 0.000 0.484 119 H N 0.514 119.551 119.070 -0.055 0.000 2.624 119 H HA 0.187 4.745 4.556 0.003 0.000 0.233 119 H C -2.637 172.728 175.328 0.062 0.000 1.376 119 H CA -1.934 54.109 56.048 -0.009 0.000 1.137 119 H CB 0.402 30.145 29.762 -0.032 0.000 1.867 119 H HN 0.054 nan 8.280 nan 0.000 0.547 120 P HA 0.050 nan 4.420 nan 0.000 0.267 120 P C 1.202 178.583 177.300 0.135 0.000 1.209 120 P CA 1.111 64.292 63.100 0.136 0.000 0.763 120 P CB 1.130 32.863 31.700 0.054 0.000 0.816 121 G N 3.013 111.915 108.800 0.169 0.000 2.179 121 G HA2 -0.257 3.706 3.960 0.006 0.000 0.260 121 G HA3 -0.257 3.706 3.960 0.006 0.000 0.260 121 G C 0.484 175.463 174.900 0.132 0.000 0.977 121 G CA 0.489 45.663 45.100 0.123 0.000 0.641 121 G HN 0.573 nan 8.290 nan 0.000 0.533 122 D N -1.168 119.340 120.400 0.180 0.000 2.535 122 D HA 0.373 5.017 4.640 0.006 0.000 0.229 122 D C -0.324 176.107 176.300 0.219 0.000 1.238 122 D CA -0.517 53.579 54.000 0.161 0.000 0.824 122 D CB -0.040 40.847 40.800 0.145 0.000 1.045 122 D HN 0.135 nan 8.370 nan 0.000 0.500 123 F N 0.810 120.781 119.950 0.034 0.000 2.564 123 F HA 0.609 5.134 4.527 -0.002 0.000 0.361 123 F C 0.409 176.222 175.800 0.021 0.000 1.161 123 F CA -1.150 56.815 58.000 -0.059 0.000 1.198 123 F CB 0.385 39.227 39.000 -0.263 0.000 1.424 123 F HN -0.100 nan 8.300 nan 0.000 0.517 124 G N 1.892 110.671 108.800 -0.034 0.000 2.651 124 G HA2 0.384 4.348 3.960 0.006 0.000 0.260 124 G HA3 0.384 4.348 3.960 0.006 0.000 0.260 124 G C 0.849 175.626 174.900 -0.206 0.000 1.216 124 G CA -0.067 44.987 45.100 -0.077 0.000 0.913 124 G HN 0.816 nan 8.290 nan 0.000 0.535 125 A N 0.185 122.933 122.820 -0.121 0.000 1.902 125 A HA -0.100 4.224 4.320 0.006 0.000 0.217 125 A C 2.077 179.575 177.584 -0.143 0.000 1.181 125 A CA 2.329 54.288 52.037 -0.130 0.000 0.623 125 A CB -0.550 18.407 19.000 -0.071 0.000 0.818 125 A HN 0.709 nan 8.150 nan 0.000 0.443 126 D N 0.584 120.923 120.400 -0.103 0.000 2.117 126 D HA -0.053 4.591 4.640 0.006 0.000 0.197 126 D C 1.823 178.063 176.300 -0.100 0.000 0.987 126 D CA 1.653 55.604 54.000 -0.082 0.000 0.829 126 D CB -0.880 39.892 40.800 -0.047 0.000 0.961 126 D HN 0.389 nan 8.370 nan 0.000 0.460 127 A N 0.357 123.103 122.820 -0.122 0.000 1.902 127 A HA -0.238 4.086 4.320 0.006 0.000 0.217 127 A C 2.302 179.770 177.584 -0.194 0.000 1.181 127 A CA 1.927 53.921 52.037 -0.072 0.000 0.623 127 A CB -0.965 18.066 19.000 0.052 0.000 0.818 127 A HN 0.366 nan 8.150 nan 0.000 0.443 128 Q N -0.540 118.891 119.800 -0.616 0.000 2.084 128 Q HA -0.118 4.225 4.340 0.006 0.000 0.202 128 Q C 2.044 177.950 176.000 -0.157 0.000 0.978 128 Q CA 1.742 57.199 55.803 -0.575 0.000 0.844 128 Q CB -0.560 27.822 28.738 -0.593 0.000 0.898 128 Q HN 0.569 nan 8.270 nan 0.000 0.426 129 G N 0.322 109.039 108.800 -0.138 0.000 2.446 129 G HA2 -0.283 3.681 3.960 0.006 0.000 0.217 129 G HA3 -0.283 3.681 3.960 0.006 0.000 0.217 129 G C 1.447 176.302 174.900 -0.075 0.000 1.168 129 G CA 1.007 46.058 45.100 -0.082 0.000 0.771 129 G HN 0.514 nan 8.290 nan 0.000 0.551 130 A N 0.137 122.910 122.820 -0.078 0.000 1.873 130 A HA 0.045 4.369 4.320 0.006 0.000 0.215 130 A C 2.340 179.874 177.584 -0.083 0.000 1.186 130 A CA 2.273 54.245 52.037 -0.108 0.000 0.616 130 A CB -0.398 18.551 19.000 -0.086 0.000 0.823 130 A HN 0.384 nan 8.150 nan 0.000 0.442 131 M N 0.134 119.752 119.600 0.030 0.000 2.117 131 M HA -0.101 4.383 4.480 0.006 0.000 0.262 131 M C 1.969 178.306 176.300 0.062 0.000 1.065 131 M CA 2.429 57.786 55.300 0.095 0.000 1.114 131 M CB -1.067 31.696 32.600 0.271 0.000 1.361 131 M HN 0.369 nan 8.290 nan 0.000 0.408 132 T N 0.486 115.074 114.554 0.057 0.000 2.684 132 T HA -0.167 4.187 4.350 0.006 0.000 0.267 132 T C 1.829 176.531 174.700 0.004 0.000 1.036 132 T CA 1.745 63.873 62.100 0.048 0.000 1.148 132 T CB -0.210 68.682 68.868 0.039 0.000 0.863 132 T HN 0.442 nan 8.240 nan 0.000 0.436 133 K N 0.895 121.262 120.400 -0.055 0.000 2.063 133 K HA -0.028 4.295 4.320 0.006 0.000 0.208 133 K C 2.632 179.168 176.600 -0.108 0.000 1.048 133 K CA 1.248 57.474 56.287 -0.100 0.000 0.928 133 K CB -0.275 32.116 32.500 -0.182 0.000 0.713 133 K HN 0.298 nan 8.250 nan 0.000 0.442 134 A N 1.188 123.923 122.820 -0.142 0.000 1.898 134 A HA -0.105 4.219 4.320 0.006 0.000 0.216 134 A C 2.082 179.707 177.584 0.067 0.000 1.181 134 A CA 1.154 53.137 52.037 -0.090 0.000 0.620 134 A CB -0.508 18.441 19.000 -0.085 0.000 0.819 134 A HN 0.152 nan 8.150 nan 0.000 0.442 135 L N -0.815 120.445 121.223 0.061 0.000 2.141 135 L HA -0.157 4.186 4.340 0.006 0.000 0.209 135 L C 2.514 179.491 176.870 0.177 0.000 1.094 135 L CA 1.332 56.250 54.840 0.130 0.000 0.763 135 L CB -0.532 41.592 42.059 0.109 0.000 0.908 135 L HN 0.451 nan 8.230 nan 0.000 0.437 136 E N 0.062 120.319 120.200 0.096 0.000 2.077 136 E HA -0.253 4.101 4.350 0.006 0.000 0.193 136 E C 2.091 178.732 176.600 0.070 0.000 0.989 136 E CA 1.046 57.485 56.400 0.066 0.000 0.800 136 E CB -0.121 29.597 29.700 0.029 0.000 0.746 136 E HN 0.240 nan 8.360 nan 0.000 0.452 137 L N 0.621 121.902 121.223 0.097 0.000 2.017 137 L HA -0.155 4.189 4.340 0.006 0.000 0.208 137 L C 2.094 179.068 176.870 0.173 0.000 1.073 137 L CA 1.559 56.481 54.840 0.136 0.000 0.745 137 L CB -0.617 41.556 42.059 0.188 0.000 0.894 137 L HN 0.094 nan 8.230 nan 0.000 0.432 138 F N 0.598 120.563 119.950 0.025 0.000 2.069 138 F HA -0.268 4.263 4.527 0.007 0.000 0.298 138 F C 2.772 178.506 175.800 -0.110 0.000 1.113 138 F CA 2.291 60.236 58.000 -0.091 0.000 1.214 138 F CB -0.440 38.503 39.000 -0.096 0.000 0.978 138 F HN 0.101 nan 8.300 nan 0.000 0.474 139 R N 0.439 120.847 120.500 -0.154 0.000 2.096 139 R HA -0.192 4.151 4.340 0.006 0.000 0.235 139 R C 2.376 178.517 176.300 -0.266 0.000 1.127 139 R CA 1.698 57.621 56.100 -0.294 0.000 0.968 139 R CB -0.695 29.564 30.300 -0.070 0.000 0.861 139 R HN 0.468 nan 8.270 nan 0.000 0.440 140 N N -0.057 118.562 118.700 -0.134 0.000 2.216 140 N HA -0.136 4.607 4.740 0.006 0.000 0.183 140 N C 0.618 176.062 175.510 -0.109 0.000 1.017 140 N CA 1.291 54.282 53.050 -0.099 0.000 0.861 140 N CB 0.038 38.504 38.487 -0.034 0.000 0.986 140 N HN 0.215 nan 8.380 nan 0.000 0.428 141 D N 0.941 121.280 120.400 -0.101 0.000 2.144 141 D HA -0.030 4.614 4.640 0.006 0.000 0.200 141 D C 2.030 178.223 176.300 -0.178 0.000 0.978 141 D CA 0.461 54.418 54.000 -0.072 0.000 0.833 141 D CB -0.108 40.729 40.800 0.062 0.000 0.961 141 D HN 0.367 nan 8.370 nan 0.000 0.470 142 I N 1.057 121.411 120.570 -0.360 0.000 2.226 142 I HA -0.259 3.915 4.170 0.006 0.000 0.245 142 I C 2.422 178.274 176.117 -0.442 0.000 1.100 142 I CA 1.005 62.025 61.300 -0.467 0.000 1.374 142 I CB -0.227 37.328 38.000 -0.741 0.000 1.057 142 I HN -0.070 nan 8.210 nan 0.000 0.413 143 A N 0.794 123.386 122.820 -0.381 0.000 1.940 143 A HA -0.204 4.119 4.320 0.006 0.000 0.219 143 A C 2.537 180.087 177.584 -0.057 0.000 1.176 143 A CA 1.949 53.843 52.037 -0.237 0.000 0.631 143 A CB -0.792 18.113 19.000 -0.158 0.000 0.814 143 A HN 0.454 nan 8.150 nan 0.000 0.446 144 A N -0.322 122.465 122.820 -0.056 0.000 1.902 144 A HA -0.135 4.189 4.320 0.006 0.000 0.217 144 A C 2.075 179.685 177.584 0.042 0.000 1.181 144 A CA 1.754 53.791 52.037 0.000 0.000 0.623 144 A CB -0.313 18.684 19.000 -0.006 0.000 0.818 144 A HN 0.363 nan 8.150 nan 0.000 0.443 145 K N -0.928 119.496 120.400 0.040 0.000 2.097 145 K HA -0.100 4.224 4.320 0.006 0.000 0.205 145 K C 1.797 178.531 176.600 0.224 0.000 1.050 145 K CA 1.156 57.503 56.287 0.100 0.000 0.938 145 K CB -0.693 31.855 32.500 0.079 0.000 0.718 145 K HN 0.581 nan 8.250 nan 0.000 0.442 146 Y N 1.792 122.104 120.300 0.020 0.000 2.128 146 Y HA -0.172 4.381 4.550 0.007 0.000 0.284 146 Y C 2.502 178.450 175.900 0.080 0.000 1.154 146 Y CA 0.965 59.122 58.100 0.094 0.000 1.149 146 Y CB -0.586 37.957 38.460 0.138 0.000 0.976 146 Y HN 0.098 nan 8.280 nan 0.000 0.505 147 K N 0.552 121.073 120.400 0.202 0.000 2.057 147 K HA -0.239 4.084 4.320 0.006 0.000 0.207 147 K C 2.131 178.777 176.600 0.077 0.000 1.049 147 K CA 1.639 57.989 56.287 0.106 0.000 0.931 147 K CB -0.192 32.346 32.500 0.064 0.000 0.714 147 K HN 0.369 nan 8.250 nan 0.000 0.440 148 E N 0.578 120.824 120.200 0.076 0.000 2.070 148 E HA -0.216 4.137 4.350 0.006 0.000 0.197 148 E C 1.788 178.415 176.600 0.046 0.000 1.004 148 E CA 1.497 57.928 56.400 0.051 0.000 0.805 148 E CB -0.067 29.661 29.700 0.048 0.000 0.744 148 E HN 0.372 nan 8.360 nan 0.000 0.451 149 L N -0.674 120.585 121.223 0.061 0.000 2.552 149 L HA 0.126 4.469 4.340 0.006 0.000 0.227 149 L C 1.508 178.409 176.870 0.052 0.000 1.146 149 L CA 0.393 55.257 54.840 0.040 0.000 0.858 149 L CB -0.032 42.035 42.059 0.013 0.000 0.969 149 L HN 0.429 nan 8.230 nan 0.000 0.451 150 G N 0.477 109.314 108.800 0.061 0.000 2.179 150 G HA2 -0.351 3.612 3.960 0.006 0.000 0.257 150 G HA3 -0.351 3.612 3.960 0.006 0.000 0.257 150 G C 0.065 174.991 174.900 0.044 0.000 1.010 150 G CA -0.054 45.070 45.100 0.039 0.000 0.736 150 G HN 0.245 nan 8.290 nan 0.000 0.513 151 F N 0.710 120.596 119.950 -0.106 0.000 2.410 151 F HA 0.616 5.146 4.527 0.006 0.000 0.348 151 F C 1.022 176.735 175.800 -0.146 0.000 1.106 151 F CA -0.551 57.332 58.000 -0.194 0.000 1.163 151 F CB 1.180 39.930 39.000 -0.416 0.000 1.129 151 F HN 0.038 nan 8.300 nan 0.000 0.516 152 Q N 3.888 123.065 119.800 -1.038 0.000 2.580 152 Q HA 0.383 4.727 4.340 0.006 0.000 0.239 152 Q C 0.528 175.835 176.000 -1.155 0.000 0.873 152 Q CA 0.676 55.995 55.803 -0.806 0.000 0.951 152 Q CB 1.061 29.560 28.738 -0.399 0.000 1.172 152 Q HN 0.856 nan 8.270 nan 0.000 0.616 153 G N 0.000 108.028 108.800 -1.287 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 153 G CA 0.000 44.664 45.100 -0.726 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925