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 105m_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 0.000 176.048 176.094 -0.076 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.846 31.823 0.038 0.000 1.184 2 L N 2.316 123.457 121.223 -0.137 0.000 2.375 2 L HA 0.797 5.139 4.340 0.003 0.000 0.268 2 L C 0.817 177.614 176.870 -0.122 0.000 1.058 2 L CA 0.252 54.875 54.840 -0.362 0.000 0.803 2 L CB 1.842 43.169 42.059 -1.220 0.000 1.212 2 L HN 1.231 nan 8.230 nan 0.000 0.451 3 S N 0.054 115.684 115.700 -0.117 0.000 2.646 3 S HA 0.270 4.742 4.470 0.003 0.000 0.276 3 S C 0.833 175.507 174.600 0.124 0.000 1.222 3 S CA -0.657 57.560 58.200 0.029 0.000 1.014 3 S CB 1.784 64.984 63.200 -0.000 0.000 0.991 3 S HN 0.526 nan 8.310 nan 0.000 0.533 4 E N 1.835 122.146 120.200 0.185 0.000 2.097 4 E HA -0.142 4.210 4.350 0.003 0.000 0.196 4 E C 2.099 178.801 176.600 0.170 0.000 1.000 4 E CA 1.804 58.337 56.400 0.223 0.000 0.804 4 E CB -1.088 28.693 29.700 0.135 0.000 0.740 4 E HN 0.923 nan 8.360 nan 0.000 0.454 5 G N 1.012 109.864 108.800 0.088 0.000 2.432 5 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 5 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 5 G C 1.442 176.365 174.900 0.038 0.000 1.135 5 G CA 0.698 45.830 45.100 0.053 0.000 0.767 5 G HN 0.299 nan 8.290 nan 0.000 0.550 6 E N -0.588 119.608 120.200 -0.007 0.000 2.107 6 E HA -0.081 4.271 4.350 0.003 0.000 0.191 6 E C 2.167 178.736 176.600 -0.052 0.000 0.982 6 E CA 0.420 56.767 56.400 -0.088 0.000 0.809 6 E CB -0.174 29.397 29.700 -0.216 0.000 0.756 6 E HN 0.697 nan 8.360 nan 0.000 0.459 7 W N 1.701 123.015 121.300 0.023 0.000 2.374 7 W HA -0.154 4.512 4.660 0.010 0.000 0.288 7 W C 2.554 179.096 176.519 0.039 0.000 1.218 7 W CA 0.751 58.111 57.345 0.025 0.000 1.245 7 W CB 0.112 29.582 29.460 0.017 0.000 1.126 7 W HN 0.159 nan 8.180 nan 0.000 0.545 8 Q N 0.551 120.509 119.800 0.264 0.000 2.079 8 Q HA -0.194 4.148 4.340 0.003 0.000 0.200 8 Q C 2.087 178.191 176.000 0.174 0.000 0.974 8 Q CA 1.522 57.435 55.803 0.183 0.000 0.840 8 Q CB -0.404 28.404 28.738 0.117 0.000 0.898 8 Q HN 0.333 nan 8.270 nan 0.000 0.430 9 L N -0.172 121.128 121.223 0.128 0.000 2.083 9 L HA -0.175 4.167 4.340 0.003 0.000 0.209 9 L C 2.350 179.344 176.870 0.206 0.000 1.083 9 L CA 0.652 55.569 54.840 0.128 0.000 0.752 9 L CB -0.386 41.711 42.059 0.063 0.000 0.899 9 L HN 0.149 nan 8.230 nan 0.000 0.433 10 V N 0.100 120.130 119.914 0.193 0.000 2.270 10 V HA -0.269 3.853 4.120 0.003 0.000 0.245 10 V C 2.337 178.587 176.094 0.259 0.000 1.043 10 V CA 1.623 64.055 62.300 0.219 0.000 1.014 10 V CB -0.372 31.581 31.823 0.218 0.000 0.645 10 V HN 0.346 nan 8.190 nan 0.000 0.447 11 L N -0.444 120.934 121.223 0.259 0.000 2.201 11 L HA -0.170 4.172 4.340 0.003 0.000 0.212 11 L C 2.532 179.535 176.870 0.222 0.000 1.105 11 L CA 1.709 56.687 54.840 0.231 0.000 0.775 11 L CB -0.761 41.400 42.059 0.171 0.000 0.913 11 L HN 0.504 nan 8.230 nan 0.000 0.440 12 H N -0.416 118.728 119.070 0.123 0.000 2.357 12 H HA -0.151 4.407 4.556 0.003 0.000 0.301 12 H C 2.113 177.463 175.328 0.037 0.000 1.082 12 H CA 1.777 57.867 56.048 0.070 0.000 1.342 12 H CB 0.096 29.893 29.762 0.058 0.000 1.389 12 H HN 0.066 nan 8.280 nan 0.000 0.511 13 V N 0.281 120.248 119.914 0.088 0.000 2.809 13 V HA -0.118 4.004 4.120 0.003 0.000 0.256 13 V C 1.872 177.892 176.094 -0.123 0.000 1.080 13 V CA 1.429 63.692 62.300 -0.061 0.000 1.102 13 V CB -0.628 31.240 31.823 0.075 0.000 0.705 13 V HN 0.723 nan 8.190 nan 0.000 0.475 14 W N 0.272 121.481 121.300 -0.151 0.000 2.595 14 W HA 0.000 4.662 4.660 0.002 0.000 0.257 14 W C 2.084 178.481 176.519 -0.204 0.000 1.267 14 W CA 0.950 58.196 57.345 -0.165 0.000 1.300 14 W CB -0.030 29.378 29.460 -0.086 0.000 1.120 14 W HN 0.447 nan 8.180 nan 0.000 0.618 15 A N 0.990 123.705 122.820 -0.176 0.000 1.969 15 A HA -0.202 4.120 4.320 0.003 0.000 0.218 15 A C 1.817 179.191 177.584 -0.350 0.000 1.169 15 A CA 1.711 53.609 52.037 -0.232 0.000 0.635 15 A CB -0.440 18.438 19.000 -0.204 0.000 0.810 15 A HN 0.165 nan 8.150 nan 0.000 0.445 16 K N -0.359 119.776 120.400 -0.441 0.000 2.057 16 K HA -0.006 4.316 4.320 0.003 0.000 0.206 16 K C 1.724 177.987 176.600 -0.562 0.000 1.050 16 K CA 1.295 57.316 56.287 -0.443 0.000 0.935 16 K CB -0.563 31.547 32.500 -0.649 0.000 0.715 16 K HN 0.263 nan 8.250 nan 0.000 0.439 17 V N 1.630 121.000 119.914 -0.907 0.000 2.343 17 V HA -0.224 3.899 4.120 0.003 0.000 0.247 17 V C 1.801 177.347 176.094 -0.914 0.000 1.051 17 V CA 1.760 63.233 62.300 -1.378 0.000 1.036 17 V CB -0.435 30.394 31.823 -1.656 0.000 0.654 17 V HN 0.347 nan 8.190 nan 0.000 0.451 18 E N 0.316 120.077 120.200 -0.732 0.000 2.338 18 E HA -0.118 4.234 4.350 0.003 0.000 0.197 18 E C 2.224 178.684 176.600 -0.233 0.000 1.007 18 E CA 0.973 57.134 56.400 -0.397 0.000 0.849 18 E CB -0.227 29.323 29.700 -0.249 0.000 0.774 18 E HN 0.624 nan 8.360 nan 0.000 0.506 19 A N 1.290 123.975 122.820 -0.226 0.000 2.015 19 A HA -0.127 4.195 4.320 0.003 0.000 0.219 19 A C 1.048 178.597 177.584 -0.059 0.000 1.163 19 A CA 1.110 53.081 52.037 -0.110 0.000 0.646 19 A CB 0.302 19.254 19.000 -0.079 0.000 0.806 19 A HN 0.101 nan 8.150 nan 0.000 0.448 20 D N -1.424 118.945 120.400 -0.052 0.000 2.823 20 D HA 0.297 4.939 4.640 0.003 0.000 0.255 20 D C 0.685 177.012 176.300 0.045 0.000 1.257 20 D CA -0.218 53.801 54.000 0.031 0.000 0.803 20 D CB 0.330 41.186 40.800 0.093 0.000 1.384 20 D HN -0.109 nan 8.370 nan 0.000 0.541 21 V N 1.638 121.510 119.914 -0.069 0.000 2.261 21 V HA -0.195 3.927 4.120 0.003 0.000 0.246 21 V C 2.663 178.742 176.094 -0.024 0.000 1.047 21 V CA 2.249 64.490 62.300 -0.099 0.000 1.015 21 V CB -0.782 30.990 31.823 -0.084 0.000 0.642 21 V HN 0.554 nan 8.190 nan 0.000 0.446 22 A N 0.530 123.343 122.820 -0.011 0.000 1.940 22 A HA -0.117 4.205 4.320 0.003 0.000 0.219 22 A C 2.388 179.961 177.584 -0.019 0.000 1.176 22 A CA 2.113 54.144 52.037 -0.009 0.000 0.631 22 A CB -1.215 17.782 19.000 -0.005 0.000 0.814 22 A HN 0.547 nan 8.150 nan 0.000 0.446 23 G N -1.213 107.579 108.800 -0.014 0.000 2.414 23 G HA2 -0.194 3.769 3.960 0.003 0.000 0.215 23 G HA3 -0.194 3.769 3.960 0.003 0.000 0.215 23 G C 1.369 176.210 174.900 -0.098 0.000 1.188 23 G CA 1.194 46.252 45.100 -0.069 0.000 0.783 23 G HN 0.669 nan 8.290 nan 0.000 0.537 24 H N 0.236 119.226 119.070 -0.134 0.000 2.387 24 H HA 0.017 4.574 4.556 0.003 0.000 0.299 24 H C 2.780 178.031 175.328 -0.128 0.000 1.090 24 H CA 1.306 57.265 56.048 -0.149 0.000 1.332 24 H CB -0.270 29.371 29.762 -0.202 0.000 1.386 24 H HN 0.377 nan 8.280 nan 0.000 0.516 25 G N -0.228 108.578 108.800 0.009 0.000 2.408 25 G HA2 -0.274 3.688 3.960 0.003 0.000 0.217 25 G HA3 -0.274 3.688 3.960 0.003 0.000 0.217 25 G C 1.571 176.422 174.900 -0.082 0.000 1.150 25 G CA 0.616 45.695 45.100 -0.036 0.000 0.776 25 G HN 0.417 nan 8.290 nan 0.000 0.542 26 Q N 0.047 119.797 119.800 -0.083 0.000 2.046 26 Q HA -0.113 4.229 4.340 0.003 0.000 0.200 26 Q C 1.948 177.872 176.000 -0.126 0.000 0.975 26 Q CA 1.488 57.225 55.803 -0.111 0.000 0.836 26 Q CB -0.064 28.620 28.738 -0.091 0.000 0.896 26 Q HN 0.302 nan 8.270 nan 0.000 0.428 27 D N 0.467 120.799 120.400 -0.114 0.000 2.144 27 D HA -0.143 4.499 4.640 0.003 0.000 0.199 27 D C 1.831 178.075 176.300 -0.094 0.000 0.984 27 D CA 0.991 54.926 54.000 -0.107 0.000 0.834 27 D CB -0.116 40.605 40.800 -0.131 0.000 0.955 27 D HN 0.343 nan 8.370 nan 0.000 0.465 28 I N 0.215 120.730 120.570 -0.092 0.000 2.163 28 I HA -0.222 3.950 4.170 0.003 0.000 0.240 28 I C 2.363 178.361 176.117 -0.198 0.000 1.081 28 I CA 0.695 61.942 61.300 -0.087 0.000 1.353 28 I CB -0.167 37.804 38.000 -0.047 0.000 1.054 28 I HN -0.005 nan 8.210 nan 0.000 0.407 29 L N 0.422 121.463 121.223 -0.303 0.000 2.042 29 L HA -0.240 4.102 4.340 0.003 0.000 0.210 29 L C 2.515 178.968 176.870 -0.695 0.000 1.076 29 L CA 1.533 55.989 54.840 -0.639 0.000 0.749 29 L CB -0.402 41.290 42.059 -0.611 0.000 0.893 29 L HN 0.229 nan 8.230 nan 0.000 0.432 30 I N -0.486 119.889 120.570 -0.325 0.000 2.252 30 I HA -0.277 3.895 4.170 0.003 0.000 0.245 30 I C 2.782 178.825 176.117 -0.123 0.000 1.102 30 I CA 0.912 62.119 61.300 -0.154 0.000 1.385 30 I CB -0.254 37.690 38.000 -0.093 0.000 1.064 30 I HN 0.259 nan 8.210 nan 0.000 0.414 31 R N 1.630 122.057 120.500 -0.122 0.000 2.096 31 R HA -0.187 4.155 4.340 0.003 0.000 0.235 31 R C 2.047 178.288 176.300 -0.098 0.000 1.127 31 R CA 1.697 57.748 56.100 -0.081 0.000 0.968 31 R CB -0.965 29.328 30.300 -0.012 0.000 0.861 31 R HN 0.283 nan 8.270 nan 0.000 0.440 32 L N -0.436 120.697 121.223 -0.151 0.000 2.005 32 L HA 0.033 4.375 4.340 0.003 0.000 0.207 32 L C 1.849 178.716 176.870 -0.006 0.000 1.072 32 L CA 1.668 56.451 54.840 -0.094 0.000 0.744 32 L CB -0.622 41.305 42.059 -0.219 0.000 0.895 32 L HN 0.111 nan 8.230 nan 0.000 0.433 33 F N 0.210 120.124 119.950 -0.061 0.000 2.134 33 F HA -0.156 4.374 4.527 0.004 0.000 0.299 33 F C 2.370 178.113 175.800 -0.095 0.000 1.097 33 F CA 1.010 58.962 58.000 -0.080 0.000 1.264 33 F CB -1.060 37.865 39.000 -0.126 0.000 1.001 33 F HN 0.089 nan 8.300 nan 0.000 0.479 34 K N -0.191 120.250 120.400 0.068 0.000 2.116 34 K HA 0.028 4.350 4.320 0.003 0.000 0.203 34 K C 2.237 178.765 176.600 -0.121 0.000 1.052 34 K CA 0.915 57.187 56.287 -0.026 0.000 0.952 34 K CB -0.852 31.621 32.500 -0.044 0.000 0.729 34 K HN 0.132 nan 8.250 nan 0.000 0.446 35 S N 0.224 115.805 115.700 -0.198 0.000 2.371 35 S HA -0.042 4.430 4.470 0.003 0.000 0.224 35 S C 0.518 174.700 174.600 -0.697 0.000 1.029 35 S CA 0.708 58.640 58.200 -0.448 0.000 0.978 35 S CB -0.064 62.823 63.200 -0.522 0.000 0.833 35 S HN 0.340 nan 8.310 nan 0.000 0.466 36 H N 0.081 119.017 119.070 -0.222 0.000 2.541 36 H HA 0.268 4.825 4.556 0.002 0.000 0.246 36 H C -2.319 172.943 175.328 -0.109 0.000 1.341 36 H CA -1.806 54.074 56.048 -0.281 0.000 1.469 36 H CB 0.893 30.302 29.762 -0.588 0.000 1.472 36 H HN 0.161 nan 8.280 nan 0.000 0.503 37 P HA -0.230 nan 4.420 nan 0.000 0.218 37 P C 1.811 179.146 177.300 0.058 0.000 1.146 37 P CA 1.226 64.343 63.100 0.028 0.000 0.813 37 P CB 0.404 32.102 31.700 -0.003 0.000 0.778 38 E N -0.129 120.113 120.200 0.071 0.000 2.204 38 E HA -0.190 4.162 4.350 0.003 0.000 0.195 38 E C 1.494 178.174 176.600 0.134 0.000 0.990 38 E CA 2.127 58.599 56.400 0.119 0.000 0.821 38 E CB -1.622 28.186 29.700 0.180 0.000 0.750 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N -0.129 114.460 114.554 0.058 0.000 2.821 39 T HA -0.129 4.223 4.350 0.003 0.000 0.267 39 T C 2.036 176.991 174.700 0.426 0.000 1.046 39 T CA 1.079 63.276 62.100 0.162 0.000 1.139 39 T CB -0.439 68.518 68.868 0.149 0.000 0.871 39 T HN 0.146 nan 8.240 nan 0.000 0.454 40 L N 1.551 122.892 121.223 0.196 0.000 2.083 40 L HA 0.102 4.444 4.340 0.003 0.000 0.209 40 L C 2.485 179.406 176.870 0.084 0.000 1.083 40 L CA 1.843 56.574 54.840 -0.182 0.000 0.752 40 L CB -0.906 40.869 42.059 -0.473 0.000 0.899 40 L HN 0.199 nan 8.230 nan 0.000 0.433 41 E N -0.389 119.880 120.200 0.115 0.000 2.267 41 E HA -0.190 4.162 4.350 0.003 0.000 0.197 41 E C 1.776 178.470 176.600 0.158 0.000 0.998 41 E CA 0.852 57.323 56.400 0.118 0.000 0.830 41 E CB -0.044 29.723 29.700 0.112 0.000 0.751 41 E HN 0.300 nan 8.360 nan 0.000 0.491 42 K N -0.409 120.132 120.400 0.235 0.000 2.432 42 K HA -0.011 4.311 4.320 0.003 0.000 0.196 42 K C -0.293 176.262 176.600 -0.076 0.000 1.038 42 K CA 0.302 56.656 56.287 0.111 0.000 0.986 42 K CB 0.001 32.587 32.500 0.143 0.000 0.782 42 K HN 0.109 nan 8.250 nan 0.000 0.485 43 F N 1.467 121.445 119.950 0.047 0.000 2.332 43 F HA 0.199 4.727 4.527 0.002 0.000 0.368 43 F C 1.136 176.897 175.800 -0.065 0.000 1.110 43 F CA -0.935 57.056 58.000 -0.014 0.000 1.087 43 F CB 1.126 40.170 39.000 0.073 0.000 1.235 43 F HN -0.136 nan 8.300 nan 0.000 0.470 44 D N 1.562 121.984 120.400 0.037 0.000 2.219 44 D HA -0.143 4.499 4.640 0.003 0.000 0.205 44 D C 2.246 178.538 176.300 -0.014 0.000 0.970 44 D CA 0.947 54.954 54.000 0.012 0.000 0.851 44 D CB 0.073 40.859 40.800 -0.023 0.000 0.943 44 D HN 0.519 nan 8.370 nan 0.000 0.488 45 R N -0.368 120.052 120.500 -0.133 0.000 2.148 45 R HA -0.094 4.248 4.340 0.003 0.000 0.227 45 R C 1.001 177.122 176.300 -0.298 0.000 1.103 45 R CA 1.014 56.905 56.100 -0.348 0.000 0.983 45 R CB 0.082 29.955 30.300 -0.712 0.000 0.874 45 R HN 0.080 nan 8.270 nan 0.000 0.451 46 F N -0.182 119.849 119.950 0.136 0.000 2.746 46 F HA 0.205 4.734 4.527 0.003 0.000 0.320 46 F C 1.322 176.987 175.800 -0.225 0.000 1.097 46 F CA -0.364 57.598 58.000 -0.064 0.000 1.195 46 F CB 0.308 39.151 39.000 -0.261 0.000 1.056 46 F HN -0.052 nan 8.300 nan 0.000 0.562 47 K N 0.797 121.247 120.400 0.083 0.000 2.360 47 K HA -0.206 4.116 4.320 0.003 0.000 0.201 47 K C 1.594 178.188 176.600 -0.010 0.000 1.046 47 K CA 1.919 58.207 56.287 0.001 0.000 0.940 47 K CB -0.874 31.657 32.500 0.051 0.000 0.748 47 K HN 0.434 nan 8.250 nan 0.000 0.465 48 H N 0.816 119.895 119.070 0.015 0.000 2.546 48 H HA 0.099 4.657 4.556 0.004 0.000 0.277 48 H C 0.380 175.711 175.328 0.006 0.000 1.004 48 H CA -0.011 56.044 56.048 0.012 0.000 1.231 48 H CB -0.461 29.314 29.762 0.021 0.000 1.382 48 H HN 0.138 nan 8.280 nan 0.000 0.580 49 L N 1.536 122.454 121.223 -0.508 0.000 2.367 49 L HA 0.097 4.439 4.340 0.003 0.000 0.275 49 L C 0.851 177.617 176.870 -0.172 0.000 1.129 49 L CA -0.029 54.601 54.840 -0.351 0.000 0.839 49 L CB 1.055 42.886 42.059 -0.381 0.000 1.133 49 L HN 0.034 nan 8.230 nan 0.000 0.453 50 K N 0.027 120.366 120.400 -0.101 0.000 2.443 50 K HA 0.114 4.436 4.320 0.003 0.000 0.200 50 K C 0.422 176.992 176.600 -0.050 0.000 1.278 50 K CA 0.289 56.539 56.287 -0.063 0.000 0.925 50 K CB 0.773 33.253 32.500 -0.032 0.000 1.225 50 K HN 0.754 nan 8.250 nan 0.000 0.514 51 T N -2.213 112.314 114.554 -0.045 0.000 2.950 51 T HA 0.300 4.652 4.350 0.003 0.000 0.288 51 T C 0.910 175.588 174.700 -0.037 0.000 1.035 51 T CA -0.753 61.327 62.100 -0.035 0.000 1.028 51 T CB 2.002 70.855 68.868 -0.025 0.000 1.109 51 T HN 0.110 nan 8.240 nan 0.000 0.514 52 E N 0.382 120.563 120.200 -0.031 0.000 2.150 52 E HA -0.060 4.292 4.350 0.003 0.000 0.193 52 E C 2.180 178.761 176.600 -0.032 0.000 0.985 52 E CA 1.043 57.424 56.400 -0.031 0.000 0.814 52 E CB -0.475 29.207 29.700 -0.030 0.000 0.752 52 E HN 0.780 nan 8.360 nan 0.000 0.466 53 A N 1.247 124.051 122.820 -0.027 0.000 1.877 53 A HA -0.224 4.098 4.320 0.003 0.000 0.216 53 A C 1.919 179.490 177.584 -0.021 0.000 1.186 53 A CA 1.639 53.662 52.037 -0.023 0.000 0.620 53 A CB -0.485 18.505 19.000 -0.017 0.000 0.822 53 A HN 0.323 nan 8.150 nan 0.000 0.443 54 E N -0.568 119.618 120.200 -0.023 0.000 2.077 54 E HA -0.182 4.171 4.350 0.003 0.000 0.193 54 E C 2.082 178.660 176.600 -0.036 0.000 0.989 54 E CA 1.454 57.842 56.400 -0.020 0.000 0.800 54 E CB -0.300 29.383 29.700 -0.028 0.000 0.746 54 E HN 0.668 nan 8.360 nan 0.000 0.452 55 M N 0.464 120.031 119.600 -0.055 0.000 2.175 55 M HA -0.137 4.345 4.480 0.003 0.000 0.264 55 M C 2.264 178.527 176.300 -0.061 0.000 1.063 55 M CA 1.118 56.375 55.300 -0.071 0.000 1.119 55 M CB -0.069 32.501 32.600 -0.050 0.000 1.377 55 M HN -0.137 nan 8.290 nan 0.000 0.415 56 K N 0.792 121.164 120.400 -0.046 0.000 2.148 56 K HA 0.015 4.337 4.320 0.003 0.000 0.204 56 K C 1.670 178.253 176.600 -0.029 0.000 1.050 56 K CA 1.359 57.620 56.287 -0.043 0.000 0.942 56 K CB -0.173 32.304 32.500 -0.038 0.000 0.724 56 K HN 0.271 nan 8.250 nan 0.000 0.446 57 A N -0.480 122.330 122.820 -0.015 0.000 2.178 57 A HA 0.097 4.419 4.320 0.003 0.000 0.211 57 A C 0.862 178.457 177.584 0.019 0.000 1.157 57 A CA 0.255 52.292 52.037 0.002 0.000 0.780 57 A CB -0.154 18.851 19.000 0.009 0.000 0.828 57 A HN 0.207 nan 8.150 nan 0.000 0.476 58 S N 0.582 116.292 115.700 0.018 0.000 2.465 58 S HA 0.146 4.618 4.470 0.003 0.000 0.280 58 S C 0.873 175.501 174.600 0.047 0.000 1.232 58 S CA -0.430 57.802 58.200 0.054 0.000 1.066 58 S CB 0.225 63.459 63.200 0.057 0.000 0.929 58 S HN 0.406 nan 8.310 nan 0.000 0.494 59 E N 3.771 124.013 120.200 0.070 0.000 2.158 59 E HA -0.093 4.259 4.350 0.003 0.000 0.191 59 E C 1.321 177.984 176.600 0.105 0.000 0.982 59 E CA 0.850 57.290 56.400 0.066 0.000 0.823 59 E CB -0.218 29.518 29.700 0.060 0.000 0.766 59 E HN 0.840 nan 8.360 nan 0.000 0.468 60 D N 0.430 120.926 120.400 0.160 0.000 2.144 60 D HA -0.146 4.496 4.640 0.003 0.000 0.199 60 D C 1.951 178.451 176.300 0.332 0.000 0.984 60 D CA 0.432 54.584 54.000 0.253 0.000 0.834 60 D CB 0.006 40.992 40.800 0.311 0.000 0.955 60 D HN 0.034 nan 8.370 nan 0.000 0.465 61 L N 0.803 122.131 121.223 0.174 0.000 2.017 61 L HA -0.104 4.238 4.340 0.003 0.000 0.208 61 L C 1.992 178.842 176.870 -0.033 0.000 1.073 61 L CA 1.762 56.489 54.840 -0.189 0.000 0.745 61 L CB -0.400 41.418 42.059 -0.401 0.000 0.894 61 L HN -0.075 nan 8.230 nan 0.000 0.432 62 K N -0.498 119.906 120.400 0.007 0.000 2.148 62 K HA -0.226 4.096 4.320 0.003 0.000 0.204 62 K C 2.177 178.821 176.600 0.073 0.000 1.050 62 K CA 1.364 57.661 56.287 0.016 0.000 0.942 62 K CB -0.116 32.389 32.500 0.008 0.000 0.724 62 K HN 0.351 nan 8.250 nan 0.000 0.446 63 K N 0.345 120.822 120.400 0.128 0.000 2.057 63 K HA -0.232 4.090 4.320 0.003 0.000 0.207 63 K C 2.098 178.831 176.600 0.222 0.000 1.049 63 K CA 1.630 58.012 56.287 0.157 0.000 0.931 63 K CB -0.164 32.438 32.500 0.170 0.000 0.714 63 K HN 0.105 nan 8.250 nan 0.000 0.440 64 H N -0.425 118.760 119.070 0.191 0.000 2.428 64 H HA 0.064 4.622 4.556 0.004 0.000 0.296 64 H C 1.752 177.177 175.328 0.162 0.000 1.062 64 H CA 1.632 57.821 56.048 0.235 0.000 1.350 64 H CB -0.340 29.687 29.762 0.441 0.000 1.403 64 H HN 0.372 nan 8.280 nan 0.000 0.533 65 G N -0.283 108.552 108.800 0.058 0.000 2.418 65 G HA2 -0.206 3.756 3.960 0.003 0.000 0.217 65 G HA3 -0.206 3.756 3.960 0.003 0.000 0.217 65 G C 1.801 176.687 174.900 -0.023 0.000 1.158 65 G CA 1.067 46.143 45.100 -0.040 0.000 0.771 65 G HN 0.369 nan 8.290 nan 0.000 0.545 66 V N 0.892 120.817 119.914 0.018 0.000 2.427 66 V HA -0.162 3.960 4.120 0.003 0.000 0.248 66 V C 3.135 179.252 176.094 0.038 0.000 1.051 66 V CA 2.268 64.585 62.300 0.029 0.000 1.048 66 V CB -0.802 31.046 31.823 0.042 0.000 0.666 66 V HN 0.372 nan 8.190 nan 0.000 0.456 67 T N 0.031 114.609 114.554 0.041 0.000 2.746 67 T HA -0.155 4.197 4.350 0.003 0.000 0.267 67 T C 1.937 176.642 174.700 0.008 0.000 1.039 67 T CA 1.689 63.822 62.100 0.054 0.000 1.142 67 T CB -0.166 68.781 68.868 0.132 0.000 0.866 67 T HN 0.294 nan 8.240 nan 0.000 0.444 68 V N 1.491 121.352 119.914 -0.088 0.000 2.270 68 V HA -0.070 4.052 4.120 0.003 0.000 0.245 68 V C 2.493 178.603 176.094 0.026 0.000 1.043 68 V CA 1.419 63.684 62.300 -0.059 0.000 1.014 68 V CB -0.661 31.087 31.823 -0.125 0.000 0.645 68 V HN 0.432 nan 8.190 nan 0.000 0.447 69 L N -0.342 120.918 121.223 0.061 0.000 2.131 69 L HA -0.153 4.189 4.340 0.003 0.000 0.210 69 L C 2.590 179.602 176.870 0.235 0.000 1.092 69 L CA 1.623 56.576 54.840 0.187 0.000 0.759 69 L CB -0.927 41.216 42.059 0.140 0.000 0.903 69 L HN 0.375 nan 8.230 nan 0.000 0.435 70 T N -0.045 114.588 114.554 0.132 0.000 2.737 70 T HA -0.131 4.221 4.350 0.003 0.000 0.265 70 T C 2.044 176.785 174.700 0.069 0.000 1.038 70 T CA 1.357 63.528 62.100 0.118 0.000 1.144 70 T CB -0.126 68.790 68.868 0.080 0.000 0.866 70 T HN 0.445 nan 8.240 nan 0.000 0.434 71 A N 1.106 123.951 122.820 0.043 0.000 1.902 71 A HA -0.019 4.303 4.320 0.003 0.000 0.217 71 A C 2.230 179.768 177.584 -0.076 0.000 1.181 71 A CA 1.272 53.315 52.037 0.008 0.000 0.623 71 A CB -0.814 18.209 19.000 0.039 0.000 0.818 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.075 121.231 121.223 -0.111 0.000 2.017 72 L HA -0.016 4.327 4.340 0.003 0.000 0.208 72 L C 2.464 179.038 176.870 -0.493 0.000 1.073 72 L CA 2.293 56.944 54.840 -0.315 0.000 0.745 72 L CB -1.071 40.832 42.059 -0.260 0.000 0.894 72 L HN 0.315 nan 8.230 nan 0.000 0.432 73 G N -1.233 107.325 108.800 -0.403 0.000 2.450 73 G HA2 -0.265 3.697 3.960 0.003 0.000 0.220 73 G HA3 -0.265 3.697 3.960 0.003 0.000 0.220 73 G C 1.570 176.244 174.900 -0.377 0.000 1.130 73 G CA 0.800 45.515 45.100 -0.641 0.000 0.760 73 G HN 0.627 nan 8.290 nan 0.000 0.557 74 A N 0.426 123.136 122.820 -0.183 0.000 1.968 74 A HA 0.160 4.482 4.320 0.003 0.000 0.217 74 A C 2.363 179.864 177.584 -0.138 0.000 1.169 74 A CA 1.005 52.972 52.037 -0.115 0.000 0.638 74 A CB -0.234 18.738 19.000 -0.046 0.000 0.812 74 A HN 0.377 nan 8.150 nan 0.000 0.446 75 I N -0.258 120.204 120.570 -0.180 0.000 2.233 75 I HA -0.220 3.952 4.170 0.003 0.000 0.243 75 I C 2.290 178.322 176.117 -0.142 0.000 1.093 75 I CA 0.964 62.188 61.300 -0.126 0.000 1.380 75 I CB -0.294 37.582 38.000 -0.208 0.000 1.067 75 I HN 0.273 nan 8.210 nan 0.000 0.413 76 L N 0.488 121.539 121.223 -0.288 0.000 2.079 76 L HA -0.229 4.113 4.340 0.003 0.000 0.210 76 L C 2.297 179.013 176.870 -0.257 0.000 1.081 76 L CA 1.534 56.234 54.840 -0.233 0.000 0.752 76 L CB -0.666 41.135 42.059 -0.430 0.000 0.896 76 L HN 0.208 nan 8.230 nan 0.000 0.433 77 K N -0.239 120.005 120.400 -0.260 0.000 2.442 77 K HA -0.081 4.241 4.320 0.003 0.000 0.198 77 K C 1.677 178.138 176.600 -0.232 0.000 1.042 77 K CA 0.447 56.605 56.287 -0.214 0.000 0.958 77 K CB 0.089 32.503 32.500 -0.144 0.000 0.766 77 K HN 0.109 nan 8.250 nan 0.000 0.474 78 K N 0.961 121.231 120.400 -0.218 0.000 2.459 78 K HA 0.020 4.342 4.320 0.003 0.000 0.193 78 K C -0.076 176.341 176.600 -0.306 0.000 1.030 78 K CA 0.297 56.481 56.287 -0.172 0.000 1.026 78 K CB 0.143 32.610 32.500 -0.055 0.000 0.809 78 K HN 0.085 nan 8.250 nan 0.000 0.504 79 K N 0.215 120.202 120.400 -0.689 0.000 3.278 79 K HA -0.264 4.058 4.320 0.003 0.000 0.270 79 K C 0.689 176.737 176.600 -0.919 0.000 0.955 79 K CA 0.368 55.740 56.287 -1.526 0.000 0.723 79 K CB -1.877 29.814 32.500 -1.349 0.000 1.382 79 K HN 0.533 nan 8.250 nan 0.000 0.461 80 G N -0.002 108.499 108.800 -0.497 0.000 2.258 80 G HA2 -0.287 3.675 3.960 0.003 0.000 0.233 80 G HA3 -0.287 3.675 3.960 0.003 0.000 0.233 80 G C -0.027 174.399 174.900 -0.789 0.000 1.006 80 G CA 0.208 45.053 45.100 -0.426 0.000 0.620 80 G HN 0.603 nan 8.290 nan 0.000 0.511 81 H N 1.734 120.577 119.070 -0.380 0.000 2.640 81 H HA 0.231 4.790 4.556 0.005 0.000 0.220 81 H C 1.147 176.367 175.328 -0.180 0.000 1.852 81 H CA 0.697 56.584 56.048 -0.267 0.000 1.275 81 H CB -0.721 28.936 29.762 -0.174 0.000 1.675 81 H HN 0.833 nan 8.280 nan 0.000 0.523 82 H N -0.607 118.491 119.070 0.046 0.000 2.528 82 H HA 0.147 4.705 4.556 0.003 0.000 0.282 82 H C 0.379 175.742 175.328 0.059 0.000 1.097 82 H CA -0.217 55.861 56.048 0.051 0.000 1.121 82 H CB 0.458 30.263 29.762 0.071 0.000 1.590 82 H HN 0.217 nan 8.280 nan 0.000 0.553 83 E N 2.251 122.568 120.200 0.195 0.000 2.070 83 E HA -0.195 4.157 4.350 0.003 0.000 0.197 83 E C 2.454 179.126 176.600 0.120 0.000 1.004 83 E CA 1.913 58.408 56.400 0.157 0.000 0.805 83 E CB -0.124 29.626 29.700 0.085 0.000 0.744 83 E HN 0.608 nan 8.360 nan 0.000 0.451 84 A N 1.604 124.482 122.820 0.096 0.000 1.873 84 A HA -0.188 4.134 4.320 0.003 0.000 0.215 84 A C 1.950 179.581 177.584 0.078 0.000 1.186 84 A CA 1.676 53.756 52.037 0.072 0.000 0.616 84 A CB -0.464 18.568 19.000 0.053 0.000 0.823 84 A HN 0.313 nan 8.150 nan 0.000 0.442 85 E N -0.055 120.202 120.200 0.095 0.000 2.482 85 E HA -0.027 4.325 4.350 0.003 0.000 0.196 85 E C 1.661 178.321 176.600 0.101 0.000 1.047 85 E CA 0.633 57.087 56.400 0.089 0.000 0.869 85 E CB -0.288 29.460 29.700 0.079 0.000 0.836 85 E HN 0.606 nan 8.360 nan 0.000 0.520 86 L N 0.621 121.908 121.223 0.107 0.000 2.408 86 L HA 0.089 4.432 4.340 0.003 0.000 0.215 86 L C 2.549 179.449 176.870 0.051 0.000 1.081 86 L CA 0.404 55.289 54.840 0.074 0.000 0.840 86 L CB 0.004 42.081 42.059 0.030 0.000 1.002 86 L HN -0.071 nan 8.230 nan 0.000 0.468 87 K N 0.720 121.155 120.400 0.059 0.000 2.009 87 K HA -0.151 4.172 4.320 0.003 0.000 0.210 87 K C -0.677 175.948 176.600 0.042 0.000 1.049 87 K CA 1.894 58.207 56.287 0.044 0.000 0.929 87 K CB -1.037 31.488 32.500 0.041 0.000 0.714 87 K HN 0.247 nan 8.250 nan 0.000 0.440 88 P HA -0.156 nan 4.420 nan 0.000 0.217 88 P C 1.484 178.841 177.300 0.094 0.000 1.150 88 P CA 1.006 64.141 63.100 0.057 0.000 0.832 88 P CB -0.029 31.710 31.700 0.064 0.000 0.787 89 L N -0.457 120.840 121.223 0.123 0.000 2.141 89 L HA -0.026 4.316 4.340 0.003 0.000 0.209 89 L C 2.660 179.648 176.870 0.198 0.000 1.094 89 L CA 1.728 56.687 54.840 0.198 0.000 0.763 89 L CB -2.067 40.065 42.059 0.121 0.000 0.908 89 L HN -0.013 nan 8.230 nan 0.000 0.437 90 A N -0.698 122.181 122.820 0.097 0.000 1.929 90 A HA -0.171 4.151 4.320 0.003 0.000 0.216 90 A C 2.223 179.789 177.584 -0.030 0.000 1.176 90 A CA 0.862 52.959 52.037 0.101 0.000 0.628 90 A CB -0.211 18.832 19.000 0.073 0.000 0.816 90 A HN 0.461 nan 8.150 nan 0.000 0.444 91 Q N 0.236 120.012 119.800 -0.040 0.000 2.079 91 Q HA -0.127 4.215 4.340 0.003 0.000 0.200 91 Q C 2.458 178.353 176.000 -0.176 0.000 0.974 91 Q CA 1.902 57.632 55.803 -0.122 0.000 0.840 91 Q CB -0.291 28.406 28.738 -0.069 0.000 0.898 91 Q HN 0.816 nan 8.270 nan 0.000 0.430 92 S N -0.081 115.561 115.700 -0.096 0.000 2.383 92 S HA -0.160 4.312 4.470 0.003 0.000 0.227 92 S C 1.509 175.841 174.600 -0.447 0.000 1.026 92 S CA 1.209 59.252 58.200 -0.261 0.000 0.981 92 S CB -0.339 62.788 63.200 -0.121 0.000 0.818 92 S HN 0.396 nan 8.310 nan 0.000 0.472 93 H N 1.510 120.505 119.070 -0.126 0.000 2.448 93 H HA 0.483 5.041 4.556 0.004 0.000 0.292 93 H C 2.442 177.655 175.328 -0.191 0.000 1.035 93 H CA 1.014 57.079 56.048 0.029 0.000 1.349 93 H CB -0.448 29.456 29.762 0.237 0.000 1.425 93 H HN 0.552 nan 8.280 nan 0.000 0.539 94 A N 0.063 122.610 122.820 -0.455 0.000 1.874 94 A HA -0.127 4.195 4.320 0.003 0.000 0.214 94 A C 2.381 179.278 177.584 -1.145 0.000 1.189 94 A CA 1.988 53.332 52.037 -1.156 0.000 0.615 94 A CB -0.790 17.172 19.000 -1.731 0.000 0.830 94 A HN 0.540 nan 8.150 nan 0.000 0.443 95 T N -3.105 110.974 114.554 -0.791 0.000 3.031 95 T HA 0.107 4.459 4.350 0.003 0.000 0.254 95 T C 1.821 176.344 174.700 -0.294 0.000 1.060 95 T CA 1.309 63.105 62.100 -0.507 0.000 1.135 95 T CB 0.024 68.714 68.868 -0.296 0.000 0.896 95 T HN 0.409 nan 8.240 nan 0.000 0.472 96 K N -0.302 119.877 120.400 -0.368 0.000 2.190 96 K HA 0.059 4.381 4.320 0.003 0.000 0.202 96 K C 2.209 178.629 176.600 -0.301 0.000 1.045 96 K CA 0.345 56.418 56.287 -0.357 0.000 0.976 96 K CB 0.121 32.330 32.500 -0.486 0.000 0.849 96 K HN 0.315 nan 8.250 nan 0.000 0.468 97 H N 1.407 120.353 119.070 -0.207 0.000 2.525 97 H HA 0.136 4.694 4.556 0.003 0.000 0.275 97 H C -0.064 175.189 175.328 -0.124 0.000 0.984 97 H CA 0.642 56.568 56.048 -0.204 0.000 1.264 97 H CB 0.390 29.956 29.762 -0.325 0.000 1.432 97 H HN 0.105 nan 8.280 nan 0.000 0.549 98 K N 0.467 120.845 120.400 -0.037 0.000 3.162 98 K HA -0.136 4.186 4.320 0.003 0.000 0.268 98 K C -0.626 175.991 176.600 0.028 0.000 1.062 98 K CA 0.275 56.552 56.287 -0.016 0.000 0.769 98 K CB -2.035 30.479 32.500 0.022 0.000 1.274 98 K HN 0.210 nan 8.250 nan 0.000 0.478 99 I N 1.513 122.135 120.570 0.088 0.000 2.312 99 I HA 0.202 4.374 4.170 0.003 0.000 0.291 99 I C -1.818 174.324 176.117 0.042 0.000 1.031 99 I CA -2.765 58.598 61.300 0.104 0.000 1.293 99 I CB 0.424 38.608 38.000 0.306 0.000 1.403 99 I HN -0.097 nan 8.210 nan 0.000 0.484 100 P HA 0.173 nan 4.420 nan 0.000 0.268 100 P C 1.347 178.495 177.300 -0.253 0.000 1.205 100 P CA -0.329 62.596 63.100 -0.292 0.000 0.771 100 P CB 1.036 32.379 31.700 -0.595 0.000 0.858 101 I N 1.959 122.380 120.570 -0.249 0.000 2.315 101 I HA -0.240 3.932 4.170 0.003 0.000 0.251 101 I C 1.989 177.959 176.117 -0.245 0.000 1.125 101 I CA 1.783 62.880 61.300 -0.338 0.000 1.392 101 I CB -0.921 36.861 38.000 -0.362 0.000 1.065 101 I HN 0.464 nan 8.210 nan 0.000 0.424 102 K N 0.873 121.124 120.400 -0.248 0.000 2.152 102 K HA -0.215 4.107 4.320 0.003 0.000 0.206 102 K C 2.028 178.341 176.600 -0.478 0.000 1.048 102 K CA 1.528 57.607 56.287 -0.347 0.000 0.933 102 K CB -0.391 31.925 32.500 -0.306 0.000 0.721 102 K HN 0.172 nan 8.250 nan 0.000 0.447 103 Y N -0.093 119.965 120.300 -0.402 0.000 2.293 103 Y HA -0.088 4.463 4.550 0.002 0.000 0.291 103 Y C 1.889 177.739 175.900 -0.084 0.000 1.137 103 Y CA 0.519 58.510 58.100 -0.182 0.000 1.202 103 Y CB -0.721 37.796 38.460 0.095 0.000 0.990 103 Y HN 0.062 nan 8.280 nan 0.000 0.537 104 L N 0.638 121.887 121.223 0.043 0.000 2.141 104 L HA -0.139 4.203 4.340 0.003 0.000 0.209 104 L C 2.259 179.139 176.870 0.016 0.000 1.094 104 L CA 1.796 56.657 54.840 0.035 0.000 0.763 104 L CB -0.774 41.245 42.059 -0.066 0.000 0.908 104 L HN 0.289 nan 8.230 nan 0.000 0.437 105 E N -1.266 118.878 120.200 -0.094 0.000 2.072 105 E HA -0.223 4.129 4.350 0.003 0.000 0.191 105 E C 2.067 178.698 176.600 0.052 0.000 0.985 105 E CA 1.036 57.394 56.400 -0.070 0.000 0.801 105 E CB -0.183 29.408 29.700 -0.182 0.000 0.750 105 E HN 0.412 nan 8.360 nan 0.000 0.452 106 F N 0.954 120.876 119.950 -0.046 0.000 2.075 106 F HA -0.149 4.379 4.527 0.000 0.000 0.297 106 F C 2.388 178.174 175.800 -0.024 0.000 1.113 106 F CA 0.739 58.645 58.000 -0.156 0.000 1.218 106 F CB -1.076 37.654 39.000 -0.451 0.000 0.984 106 F HN 0.142 nan 8.300 nan 0.000 0.472 107 I N -0.184 120.517 120.570 0.218 0.000 2.335 107 I HA -0.273 3.899 4.170 0.003 0.000 0.251 107 I C 2.289 178.492 176.117 0.143 0.000 1.129 107 I CA 1.333 62.726 61.300 0.155 0.000 1.402 107 I CB -0.706 37.386 38.000 0.152 0.000 1.069 107 I HN -0.025 nan 8.210 nan 0.000 0.424 108 S N 0.239 116.026 115.700 0.146 0.000 2.402 108 S HA -0.100 4.372 4.470 0.003 0.000 0.229 108 S C 1.801 176.495 174.600 0.156 0.000 1.021 108 S CA 0.997 59.280 58.200 0.139 0.000 0.974 108 S CB -0.273 62.999 63.200 0.121 0.000 0.800 108 S HN 0.503 nan 8.310 nan 0.000 0.484 109 E N 1.650 121.953 120.200 0.172 0.000 2.158 109 E HA 0.079 4.431 4.350 0.003 0.000 0.191 109 E C 2.250 178.964 176.600 0.190 0.000 0.982 109 E CA 0.843 57.354 56.400 0.184 0.000 0.823 109 E CB -0.399 29.422 29.700 0.201 0.000 0.766 109 E HN 0.494 nan 8.360 nan 0.000 0.468 110 A N 1.327 124.247 122.820 0.167 0.000 1.969 110 A HA -0.096 4.226 4.320 0.003 0.000 0.218 110 A C 2.278 179.957 177.584 0.159 0.000 1.169 110 A CA 0.763 52.887 52.037 0.145 0.000 0.635 110 A CB -0.532 18.520 19.000 0.087 0.000 0.810 110 A HN 0.137 nan 8.150 nan 0.000 0.445 111 I N -0.838 119.821 120.570 0.148 0.000 2.202 111 I HA -0.224 3.948 4.170 0.003 0.000 0.242 111 I C 2.117 178.330 176.117 0.159 0.000 1.091 111 I CA 1.080 62.461 61.300 0.135 0.000 1.368 111 I CB -0.334 37.751 38.000 0.143 0.000 1.058 111 I HN 0.203 nan 8.210 nan 0.000 0.410 112 I N 0.343 121.051 120.570 0.231 0.000 2.286 112 I HA -0.299 3.873 4.170 0.003 0.000 0.248 112 I C 2.562 178.898 176.117 0.365 0.000 1.115 112 I CA 1.638 63.144 61.300 0.344 0.000 1.392 112 I CB -0.737 37.472 38.000 0.349 0.000 1.065 112 I HN 0.225 nan 8.210 nan 0.000 0.418 113 H N -0.045 119.145 119.070 0.200 0.000 2.326 113 H HA -0.097 4.461 4.556 0.002 0.000 0.301 113 H C 2.232 177.634 175.328 0.124 0.000 1.081 113 H CA 1.935 58.081 56.048 0.164 0.000 1.334 113 H CB -0.223 29.594 29.762 0.091 0.000 1.385 113 H HN 0.067 nan 8.280 nan 0.000 0.504 114 V N 0.742 120.682 119.914 0.044 0.000 2.287 114 V HA -0.278 3.844 4.120 0.003 0.000 0.248 114 V C 2.730 178.764 176.094 -0.101 0.000 1.053 114 V CA 1.981 64.242 62.300 -0.065 0.000 1.027 114 V CB -0.736 31.082 31.823 -0.007 0.000 0.646 114 V HN 0.407 nan 8.190 nan 0.000 0.447 115 L N -0.987 120.194 121.223 -0.070 0.000 2.079 115 L HA -0.249 4.093 4.340 0.003 0.000 0.210 115 L C 2.473 179.280 176.870 -0.107 0.000 1.081 115 L CA 1.956 56.678 54.840 -0.197 0.000 0.752 115 L CB -0.704 40.913 42.059 -0.736 0.000 0.896 115 L HN 0.430 nan 8.230 nan 0.000 0.433 116 H N -1.848 117.264 119.070 0.070 0.000 2.363 116 H HA -0.137 4.421 4.556 0.003 0.000 0.301 116 H C 2.599 177.905 175.328 -0.036 0.000 1.074 116 H CA 1.581 57.710 56.048 0.134 0.000 1.354 116 H CB 0.230 30.081 29.762 0.148 0.000 1.397 116 H HN 0.164 nan 8.280 nan 0.000 0.516 117 S N 0.090 115.751 115.700 -0.065 0.000 2.368 117 S HA -0.149 4.323 4.470 0.003 0.000 0.224 117 S C 2.145 176.639 174.600 -0.177 0.000 1.029 117 S CA 1.159 59.265 58.200 -0.156 0.000 0.988 117 S CB -0.062 62.963 63.200 -0.292 0.000 0.838 117 S HN 0.336 nan 8.310 nan 0.000 0.462 118 R N -0.547 119.789 120.500 -0.273 0.000 2.193 118 R HA 0.028 4.370 4.340 0.003 0.000 0.213 118 R C 0.100 175.998 176.300 -0.671 0.000 1.055 118 R CA 0.902 56.706 56.100 -0.494 0.000 0.995 118 R CB 0.027 29.931 30.300 -0.661 0.000 0.893 118 R HN 0.462 nan 8.270 nan 0.000 0.459 119 H N -0.131 118.899 119.070 -0.066 0.000 2.439 119 H HA 0.281 4.839 4.556 0.003 0.000 0.230 119 H C -2.502 172.852 175.328 0.045 0.000 1.420 119 H CA -2.412 53.620 56.048 -0.027 0.000 1.305 119 H CB 1.048 30.771 29.762 -0.065 0.000 1.667 119 H HN 0.078 nan 8.280 nan 0.000 0.515 120 P HA 0.024 nan 4.420 nan 0.000 0.262 120 P C 1.141 178.517 177.300 0.128 0.000 1.199 120 P CA 0.988 64.158 63.100 0.117 0.000 0.763 120 P CB 0.478 32.208 31.700 0.051 0.000 0.790 121 G N 2.977 111.870 108.800 0.156 0.000 2.179 121 G HA2 -0.270 3.692 3.960 0.003 0.000 0.257 121 G HA3 -0.270 3.692 3.960 0.003 0.000 0.257 121 G C 0.627 175.603 174.900 0.127 0.000 1.010 121 G CA 0.465 45.640 45.100 0.125 0.000 0.736 121 G HN 0.541 nan 8.290 nan 0.000 0.513 122 D N -1.770 118.731 120.400 0.168 0.000 2.514 122 D HA 0.228 4.870 4.640 0.003 0.000 0.225 122 D C -0.120 176.306 176.300 0.210 0.000 1.159 122 D CA -0.363 53.730 54.000 0.156 0.000 0.823 122 D CB 0.188 41.074 40.800 0.144 0.000 1.097 122 D HN 0.135 nan 8.370 nan 0.000 0.519 123 F N 1.594 121.539 119.950 -0.007 0.000 2.311 123 F HA 0.621 5.152 4.527 0.007 0.000 0.371 123 F C 0.618 176.390 175.800 -0.046 0.000 1.083 123 F CA -1.303 56.634 58.000 -0.105 0.000 1.113 123 F CB 0.408 39.201 39.000 -0.346 0.000 1.349 123 F HN -0.150 nan 8.300 nan 0.000 0.470 124 G N 2.764 111.546 108.800 -0.030 0.000 2.594 124 G HA2 0.370 4.332 3.960 0.003 0.000 0.243 124 G HA3 0.370 4.332 3.960 0.003 0.000 0.243 124 G C 0.778 175.520 174.900 -0.263 0.000 1.229 124 G CA -0.018 45.020 45.100 -0.103 0.000 0.843 124 G HN 0.884 nan 8.290 nan 0.000 0.578 125 A N 0.724 123.456 122.820 -0.147 0.000 2.019 125 A HA -0.072 4.250 4.320 0.003 0.000 0.219 125 A C 2.065 179.562 177.584 -0.145 0.000 1.164 125 A CA 2.030 53.979 52.037 -0.145 0.000 0.644 125 A CB -0.298 18.660 19.000 -0.070 0.000 0.805 125 A HN 0.743 nan 8.150 nan 0.000 0.449 126 D N 0.478 120.811 120.400 -0.111 0.000 2.117 126 D HA -0.036 4.606 4.640 0.003 0.000 0.198 126 D C 1.856 178.103 176.300 -0.088 0.000 0.982 126 D CA 1.418 55.369 54.000 -0.082 0.000 0.828 126 D CB -0.698 40.068 40.800 -0.056 0.000 0.967 126 D HN 0.357 nan 8.370 nan 0.000 0.464 127 A N 0.597 123.354 122.820 -0.106 0.000 1.929 127 A HA -0.183 4.139 4.320 0.003 0.000 0.216 127 A C 2.319 179.845 177.584 -0.097 0.000 1.176 127 A CA 1.578 53.599 52.037 -0.027 0.000 0.628 127 A CB -0.804 18.264 19.000 0.112 0.000 0.816 127 A HN 0.344 nan 8.150 nan 0.000 0.444 128 Q N -0.442 119.101 119.800 -0.429 0.000 2.119 128 Q HA -0.104 4.238 4.340 0.003 0.000 0.201 128 Q C 1.990 177.931 176.000 -0.099 0.000 0.972 128 Q CA 1.597 57.160 55.803 -0.400 0.000 0.847 128 Q CB -0.481 27.956 28.738 -0.502 0.000 0.903 128 Q HN 0.557 nan 8.270 nan 0.000 0.433 129 G N 0.183 108.922 108.800 -0.101 0.000 2.408 129 G HA2 -0.202 3.760 3.960 0.003 0.000 0.217 129 G HA3 -0.202 3.760 3.960 0.003 0.000 0.217 129 G C 1.436 176.301 174.900 -0.058 0.000 1.150 129 G CA 0.760 45.824 45.100 -0.061 0.000 0.776 129 G HN 0.484 nan 8.290 nan 0.000 0.542 130 A N 0.354 123.138 122.820 -0.060 0.000 1.873 130 A HA 0.032 4.354 4.320 0.003 0.000 0.215 130 A C 2.310 179.852 177.584 -0.070 0.000 1.186 130 A CA 2.162 54.145 52.037 -0.089 0.000 0.616 130 A CB -0.371 18.592 19.000 -0.062 0.000 0.823 130 A HN 0.362 nan 8.150 nan 0.000 0.442 131 M N 0.772 120.392 119.600 0.034 0.000 2.159 131 M HA -0.137 4.345 4.480 0.003 0.000 0.263 131 M C 1.517 177.849 176.300 0.053 0.000 1.063 131 M CA 1.803 57.158 55.300 0.091 0.000 1.110 131 M CB -1.014 31.733 32.600 0.245 0.000 1.374 131 M HN 0.573 nan 8.290 nan 0.000 0.411 132 N N -0.561 118.162 118.700 0.038 0.000 2.084 132 N HA -0.181 4.561 4.740 0.003 0.000 0.190 132 N C 1.557 177.063 175.510 -0.006 0.000 1.030 132 N CA 1.454 54.522 53.050 0.031 0.000 0.849 132 N CB -0.116 38.382 38.487 0.019 0.000 1.012 132 N HN 0.395 nan 8.380 nan 0.000 0.423 133 K N 0.787 121.151 120.400 -0.059 0.000 2.063 133 K HA -0.093 4.229 4.320 0.003 0.000 0.208 133 K C 2.187 178.716 176.600 -0.118 0.000 1.048 133 K CA 1.197 57.422 56.287 -0.103 0.000 0.928 133 K CB -0.155 32.241 32.500 -0.173 0.000 0.713 133 K HN 0.168 nan 8.250 nan 0.000 0.442 134 A N 1.140 123.860 122.820 -0.167 0.000 1.902 134 A HA -0.148 4.175 4.320 0.003 0.000 0.217 134 A C 2.034 179.650 177.584 0.055 0.000 1.181 134 A CA 1.317 53.280 52.037 -0.122 0.000 0.623 134 A CB -0.409 18.521 19.000 -0.116 0.000 0.818 134 A HN 0.095 nan 8.150 nan 0.000 0.443 135 L N -0.123 121.130 121.223 0.050 0.000 2.141 135 L HA -0.102 4.240 4.340 0.003 0.000 0.209 135 L C 2.320 179.270 176.870 0.134 0.000 1.094 135 L CA 1.841 56.746 54.840 0.109 0.000 0.763 135 L CB -0.745 41.369 42.059 0.092 0.000 0.908 135 L HN 0.471 nan 8.230 nan 0.000 0.437 136 E N -0.990 119.252 120.200 0.070 0.000 2.152 136 E HA -0.206 4.146 4.350 0.003 0.000 0.192 136 E C 2.092 178.725 176.600 0.054 0.000 0.983 136 E CA 0.643 57.069 56.400 0.043 0.000 0.818 136 E CB -0.150 29.557 29.700 0.012 0.000 0.758 136 E HN 0.239 nan 8.360 nan 0.000 0.467 137 L N 0.543 121.819 121.223 0.089 0.000 2.017 137 L HA -0.153 4.189 4.340 0.003 0.000 0.208 137 L C 2.088 179.067 176.870 0.181 0.000 1.073 137 L CA 1.545 56.467 54.840 0.137 0.000 0.745 137 L CB -0.558 41.618 42.059 0.196 0.000 0.894 137 L HN 0.061 nan 8.230 nan 0.000 0.432 138 F N 0.425 120.391 119.950 0.026 0.000 2.095 138 F HA -0.246 4.282 4.527 0.001 0.000 0.298 138 F C 2.753 178.491 175.800 -0.104 0.000 1.104 138 F CA 2.101 60.042 58.000 -0.098 0.000 1.232 138 F CB -0.405 38.528 39.000 -0.111 0.000 0.987 138 F HN 0.075 nan 8.300 nan 0.000 0.475 139 R N 0.528 120.961 120.500 -0.112 0.000 2.062 139 R HA -0.195 4.147 4.340 0.003 0.000 0.231 139 R C 2.510 178.683 176.300 -0.211 0.000 1.136 139 R CA 1.840 57.805 56.100 -0.225 0.000 0.948 139 R CB -0.424 29.820 30.300 -0.092 0.000 0.845 139 R HN 0.329 nan 8.270 nan 0.000 0.430 140 K N 0.318 120.656 120.400 -0.104 0.000 2.044 140 K HA -0.207 4.116 4.320 0.003 0.000 0.210 140 K C 1.299 177.848 176.600 -0.084 0.000 1.049 140 K CA 2.274 58.517 56.287 -0.074 0.000 0.927 140 K CB -0.143 32.344 32.500 -0.021 0.000 0.713 140 K HN 0.124 nan 8.250 nan 0.000 0.443 141 D N 0.790 121.145 120.400 -0.075 0.000 2.117 141 D HA -0.128 4.514 4.640 0.003 0.000 0.197 141 D C 2.005 178.219 176.300 -0.142 0.000 0.987 141 D CA 0.859 54.826 54.000 -0.054 0.000 0.829 141 D CB -0.066 40.768 40.800 0.057 0.000 0.961 141 D HN 0.220 nan 8.370 nan 0.000 0.460 142 I N 1.213 121.594 120.570 -0.315 0.000 2.179 142 I HA -0.223 3.949 4.170 0.003 0.000 0.242 142 I C 2.393 178.384 176.117 -0.210 0.000 1.088 142 I CA 0.870 61.963 61.300 -0.344 0.000 1.357 142 I CB -1.071 36.560 38.000 -0.615 0.000 1.051 142 I HN -0.095 nan 8.210 nan 0.000 0.409 143 A N 0.687 123.351 122.820 -0.259 0.000 2.024 143 A HA -0.116 4.206 4.320 0.003 0.000 0.220 143 A C 2.508 180.082 177.584 -0.016 0.000 1.164 143 A CA 1.769 53.700 52.037 -0.176 0.000 0.643 143 A CB -0.596 18.301 19.000 -0.171 0.000 0.806 143 A HN 0.454 nan 8.150 nan 0.000 0.451 144 A N -0.467 122.341 122.820 -0.020 0.000 1.969 144 A HA -0.061 4.261 4.320 0.003 0.000 0.218 144 A C 2.032 179.648 177.584 0.053 0.000 1.169 144 A CA 1.927 53.974 52.037 0.017 0.000 0.635 144 A CB -0.242 18.762 19.000 0.007 0.000 0.810 144 A HN 0.404 nan 8.150 nan 0.000 0.445 145 K N -1.363 119.080 120.400 0.071 0.000 2.116 145 K HA 0.055 4.377 4.320 0.003 0.000 0.203 145 K C 1.622 178.306 176.600 0.140 0.000 1.052 145 K CA 0.962 57.303 56.287 0.089 0.000 0.952 145 K CB -0.531 32.014 32.500 0.075 0.000 0.729 145 K HN 0.503 nan 8.250 nan 0.000 0.446 146 Y N 1.548 121.831 120.300 -0.028 0.000 2.128 146 Y HA -0.195 4.358 4.550 0.006 0.000 0.284 146 Y C 2.257 178.201 175.900 0.073 0.000 1.154 146 Y CA 1.454 59.560 58.100 0.010 0.000 1.149 146 Y CB -0.205 38.246 38.460 -0.015 0.000 0.976 146 Y HN -0.005 nan 8.280 nan 0.000 0.505 147 K N 0.448 120.968 120.400 0.200 0.000 2.063 147 K HA -0.275 4.047 4.320 0.003 0.000 0.208 147 K C 2.185 178.834 176.600 0.083 0.000 1.048 147 K CA 1.814 58.171 56.287 0.116 0.000 0.928 147 K CB -0.227 32.315 32.500 0.070 0.000 0.713 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 E N 0.694 120.938 120.200 0.073 0.000 2.070 148 E HA -0.231 4.121 4.350 0.003 0.000 0.197 148 E C 2.016 178.647 176.600 0.052 0.000 1.004 148 E CA 1.482 57.911 56.400 0.049 0.000 0.805 148 E CB -0.137 29.587 29.700 0.041 0.000 0.744 148 E HN 0.355 nan 8.360 nan 0.000 0.451 149 L N -0.976 120.295 121.223 0.080 0.000 2.201 149 L HA -0.027 4.315 4.340 0.003 0.000 0.212 149 L C 1.850 178.785 176.870 0.108 0.000 1.105 149 L CA 1.010 55.920 54.840 0.117 0.000 0.775 149 L CB -0.122 42.029 42.059 0.153 0.000 0.913 149 L HN 0.580 nan 8.230 nan 0.000 0.440 150 G N -3.010 105.840 108.800 0.083 0.000 2.205 150 G HA2 -0.234 3.728 3.960 0.003 0.000 0.180 150 G HA3 -0.234 3.728 3.960 0.003 0.000 0.180 150 G C 0.165 174.975 174.900 -0.151 0.000 1.004 150 G CA -0.173 44.887 45.100 -0.066 0.000 0.670 150 G HN 0.169 nan 8.290 nan 0.000 0.496 151 Y N -1.105 119.172 120.300 -0.037 0.000 2.504 151 Y HA 0.477 5.029 4.550 0.003 0.000 0.235 151 Y C 2.308 178.261 175.900 0.088 0.000 1.024 151 Y CA 1.416 59.509 58.100 -0.012 0.000 1.161 151 Y CB -0.555 37.826 38.460 -0.131 0.000 1.045 151 Y HN 0.239 nan 8.280 nan 0.000 0.480 152 Q N -0.532 119.549 119.800 0.469 0.000 2.258 152 Q HA -0.185 4.157 4.340 0.003 0.000 0.167 152 Q C 0.673 176.791 176.000 0.198 0.000 0.586 152 Q CA 0.435 56.439 55.803 0.334 0.000 1.398 152 Q CB -1.691 27.139 28.738 0.153 0.000 1.415 152 Q HN 0.677 nan 8.270 nan 0.000 0.903 153 G N 0.000 108.934 108.800 0.223 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 45.158 45.100 0.097 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925