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 2vm0_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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.860 174.900 -0.067 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 L N 1.605 122.754 121.223 -0.124 0.000 2.325 2 L HA 0.601 4.943 4.340 0.003 0.000 0.279 2 L C 1.328 178.101 176.870 -0.161 0.000 1.054 2 L CA -0.311 54.303 54.840 -0.377 0.000 0.804 2 L CB 1.653 42.978 42.059 -1.224 0.000 1.200 2 L HN 0.800 nan 8.230 nan 0.000 0.436 3 S N 0.241 115.860 115.700 -0.135 0.000 2.608 3 S HA 0.121 4.593 4.470 0.003 0.000 0.261 3 S C 0.688 175.342 174.600 0.089 0.000 1.314 3 S CA -0.544 57.655 58.200 -0.002 0.000 0.992 3 S CB 0.613 63.802 63.200 -0.019 0.000 0.935 3 S HN 0.620 nan 8.310 nan 0.000 0.564 4 D N 1.742 122.228 120.400 0.144 0.000 2.116 4 D HA -0.045 4.597 4.640 0.003 0.000 0.193 4 D C 2.145 178.531 176.300 0.142 0.000 0.998 4 D CA 1.870 55.980 54.000 0.183 0.000 0.836 4 D CB -1.134 39.735 40.800 0.114 0.000 0.951 4 D HN 0.778 nan 8.370 nan 0.000 0.449 5 G N 0.671 109.513 108.800 0.069 0.000 2.446 5 G HA2 -0.282 3.680 3.960 0.003 0.000 0.217 5 G HA3 -0.282 3.680 3.960 0.003 0.000 0.217 5 G C 1.552 176.466 174.900 0.024 0.000 1.168 5 G CA 0.782 45.907 45.100 0.043 0.000 0.771 5 G HN 0.313 nan 8.290 nan 0.000 0.551 6 E N -0.384 119.793 120.200 -0.038 0.000 2.077 6 E HA -0.143 4.209 4.350 0.003 0.000 0.193 6 E C 2.221 178.753 176.600 -0.114 0.000 0.989 6 E CA 0.873 57.195 56.400 -0.131 0.000 0.800 6 E CB -0.227 29.317 29.700 -0.260 0.000 0.746 6 E HN 0.721 nan 8.360 nan 0.000 0.452 7 W N 1.448 122.750 121.300 0.003 0.000 2.363 7 W HA -0.188 4.473 4.660 0.003 0.000 0.296 7 W C 2.586 179.111 176.519 0.009 0.000 1.212 7 W CA 0.888 58.232 57.345 -0.000 0.000 1.260 7 W CB -0.067 29.389 29.460 -0.008 0.000 1.131 7 W HN 0.172 nan 8.180 nan 0.000 0.530 8 Q N 0.093 120.031 119.800 0.229 0.000 2.096 8 Q HA -0.269 4.073 4.340 0.003 0.000 0.204 8 Q C 2.333 178.403 176.000 0.117 0.000 0.982 8 Q CA 1.444 57.336 55.803 0.147 0.000 0.850 8 Q CB -0.214 28.584 28.738 0.100 0.000 0.901 8 Q HN 0.227 nan 8.270 nan 0.000 0.422 9 Q N -0.406 119.447 119.800 0.087 0.000 2.084 9 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 9 Q C 2.251 178.316 176.000 0.108 0.000 0.978 9 Q CA 1.388 57.235 55.803 0.074 0.000 0.844 9 Q CB -0.292 28.467 28.738 0.035 0.000 0.898 9 Q HN 0.314 nan 8.270 nan 0.000 0.426 10 V N 1.417 121.401 119.914 0.118 0.000 2.255 10 V HA -0.273 3.849 4.120 0.003 0.000 0.247 10 V C 2.427 178.644 176.094 0.204 0.000 1.051 10 V CA 1.668 64.063 62.300 0.158 0.000 1.018 10 V CB -0.644 31.288 31.823 0.180 0.000 0.641 10 V HN 0.299 nan 8.190 nan 0.000 0.445 11 L N 0.025 121.370 121.223 0.204 0.000 2.291 11 L HA -0.113 4.229 4.340 0.003 0.000 0.214 11 L C 2.335 179.306 176.870 0.168 0.000 1.120 11 L CA 1.479 56.436 54.840 0.194 0.000 0.799 11 L CB -0.697 41.449 42.059 0.143 0.000 0.925 11 L HN 0.445 nan 8.230 nan 0.000 0.446 12 N N 0.157 118.930 118.700 0.122 0.000 2.106 12 N HA -0.151 4.591 4.740 0.003 0.000 0.188 12 N C 1.755 177.289 175.510 0.040 0.000 1.029 12 N CA 1.179 54.272 53.050 0.072 0.000 0.848 12 N CB -0.023 38.499 38.487 0.057 0.000 1.007 12 N HN -0.022 nan 8.380 nan 0.000 0.423 13 V N -0.032 119.920 119.914 0.064 0.000 2.332 13 V HA -0.219 3.902 4.120 0.003 0.000 0.248 13 V C 2.002 178.062 176.094 -0.057 0.000 1.055 13 V CA 1.574 63.862 62.300 -0.019 0.000 1.038 13 V CB -0.782 31.072 31.823 0.052 0.000 0.651 13 V HN 0.529 nan 8.190 nan 0.000 0.450 14 W N 1.116 122.347 121.300 -0.115 0.000 2.374 14 W HA -0.140 4.523 4.660 0.005 0.000 0.288 14 W C 2.192 178.621 176.519 -0.150 0.000 1.218 14 W CA 1.449 58.715 57.345 -0.132 0.000 1.245 14 W CB -0.373 29.044 29.460 -0.071 0.000 1.126 14 W HN 0.396 nan 8.180 nan 0.000 0.545 15 G N 0.964 109.726 108.800 -0.063 0.000 2.442 15 G HA2 -0.320 3.642 3.960 0.003 0.000 0.219 15 G HA3 -0.320 3.642 3.960 0.003 0.000 0.219 15 G C 1.558 176.305 174.900 -0.255 0.000 1.141 15 G CA 1.120 46.142 45.100 -0.132 0.000 0.763 15 G HN 0.266 nan 8.290 nan 0.000 0.554 16 K N -0.070 120.137 120.400 -0.322 0.000 2.026 16 K HA -0.015 4.307 4.320 0.003 0.000 0.208 16 K C 2.552 178.821 176.600 -0.551 0.000 1.048 16 K CA 1.139 57.194 56.287 -0.388 0.000 0.929 16 K CB -0.348 31.777 32.500 -0.625 0.000 0.713 16 K HN 0.219 nan 8.250 nan 0.000 0.439 17 V N 1.993 121.378 119.914 -0.883 0.000 2.343 17 V HA -0.225 3.897 4.120 0.003 0.000 0.247 17 V C 1.903 177.458 176.094 -0.899 0.000 1.051 17 V CA 1.766 63.260 62.300 -1.343 0.000 1.036 17 V CB -0.450 30.388 31.823 -1.643 0.000 0.654 17 V HN 0.329 nan 8.190 nan 0.000 0.451 18 E N 0.108 119.886 120.200 -0.702 0.000 2.338 18 E HA -0.117 4.235 4.350 0.003 0.000 0.197 18 E C 2.177 178.646 176.600 -0.219 0.000 1.007 18 E CA 0.956 57.122 56.400 -0.390 0.000 0.849 18 E CB -0.211 29.337 29.700 -0.254 0.000 0.774 18 E HN 0.625 nan 8.360 nan 0.000 0.506 19 A N 1.048 123.747 122.820 -0.201 0.000 2.066 19 A HA -0.099 4.223 4.320 0.003 0.000 0.218 19 A C 0.863 178.421 177.584 -0.044 0.000 1.157 19 A CA 0.875 52.859 52.037 -0.088 0.000 0.670 19 A CB 0.368 19.338 19.000 -0.050 0.000 0.804 19 A HN 0.089 nan 8.150 nan 0.000 0.453 20 D N -1.511 118.864 120.400 -0.042 0.000 2.668 20 D HA 0.201 4.843 4.640 0.003 0.000 0.247 20 D C 0.279 176.614 176.300 0.058 0.000 1.268 20 D CA -0.505 53.520 54.000 0.042 0.000 0.842 20 D CB -0.083 40.781 40.800 0.106 0.000 1.399 20 D HN -0.031 nan 8.370 nan 0.000 0.530 21 I N 2.217 122.755 120.570 -0.052 0.000 2.252 21 I HA 0.006 4.177 4.170 0.003 0.000 0.245 21 I C 2.022 178.132 176.117 -0.012 0.000 1.102 21 I CA 1.792 63.040 61.300 -0.086 0.000 1.385 21 I CB -0.127 37.824 38.000 -0.083 0.000 1.064 21 I HN 0.362 nan 8.210 nan 0.000 0.414 22 A N 0.047 122.868 122.820 0.001 0.000 1.902 22 A HA -0.037 4.285 4.320 0.003 0.000 0.217 22 A C 2.411 179.992 177.584 -0.005 0.000 1.181 22 A CA 1.593 53.632 52.037 0.003 0.000 0.623 22 A CB -1.639 17.364 19.000 0.005 0.000 0.818 22 A HN 0.489 nan 8.150 nan 0.000 0.443 23 G N -1.228 107.572 108.800 0.000 0.000 2.404 23 G HA2 -0.187 3.774 3.960 0.003 0.000 0.215 23 G HA3 -0.187 3.774 3.960 0.003 0.000 0.215 23 G C 1.379 176.223 174.900 -0.093 0.000 1.174 23 G CA 1.214 46.281 45.100 -0.055 0.000 0.780 23 G HN 0.661 nan 8.290 nan 0.000 0.537 24 H N 0.258 119.263 119.070 -0.108 0.000 2.353 24 H HA 0.013 4.571 4.556 0.002 0.000 0.300 24 H C 2.805 178.070 175.328 -0.105 0.000 1.090 24 H CA 1.448 57.424 56.048 -0.119 0.000 1.327 24 H CB -0.348 29.312 29.762 -0.170 0.000 1.383 24 H HN 0.361 nan 8.280 nan 0.000 0.508 25 G N -0.100 108.716 108.800 0.025 0.000 2.404 25 G HA2 -0.306 3.655 3.960 0.003 0.000 0.215 25 G HA3 -0.306 3.655 3.960 0.003 0.000 0.215 25 G C 1.565 176.423 174.900 -0.071 0.000 1.174 25 G CA 0.726 45.814 45.100 -0.019 0.000 0.780 25 G HN 0.433 nan 8.290 nan 0.000 0.537 26 Q N 0.217 119.973 119.800 -0.075 0.000 2.062 26 Q HA -0.213 4.129 4.340 0.003 0.000 0.209 26 Q C 2.385 178.300 176.000 -0.141 0.000 0.996 26 Q CA 2.033 57.768 55.803 -0.113 0.000 0.859 26 Q CB -0.251 28.435 28.738 -0.088 0.000 0.920 26 Q HN 0.633 nan 8.270 nan 0.000 0.415 27 E N -0.577 119.551 120.200 -0.120 0.000 2.150 27 E HA -0.134 4.218 4.350 0.003 0.000 0.193 27 E C 2.121 178.653 176.600 -0.112 0.000 0.985 27 E CA 1.069 57.398 56.400 -0.118 0.000 0.814 27 E CB 0.134 29.759 29.700 -0.125 0.000 0.752 27 E HN 0.224 nan 8.360 nan 0.000 0.466 28 V N 1.528 121.383 119.914 -0.098 0.000 2.295 28 V HA -0.257 3.865 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 1.493 63.740 62.300 -0.087 0.000 1.024 28 V CB -0.356 31.448 31.823 -0.033 0.000 0.648 28 V HN 0.268 nan 8.190 nan 0.000 0.447 29 L N -0.820 120.216 121.223 -0.313 0.000 2.093 29 L HA -0.167 4.175 4.340 0.003 0.000 0.208 29 L C 2.342 178.739 176.870 -0.788 0.000 1.085 29 L CA 1.551 55.980 54.840 -0.686 0.000 0.755 29 L CB -0.486 41.137 42.059 -0.728 0.000 0.904 29 L HN 0.277 nan 8.230 nan 0.000 0.435 30 I N -0.351 119.975 120.570 -0.407 0.000 2.226 30 I HA -0.300 3.872 4.170 0.003 0.000 0.245 30 I C 2.819 178.829 176.117 -0.178 0.000 1.100 30 I CA 1.015 62.179 61.300 -0.228 0.000 1.374 30 I CB -0.238 37.680 38.000 -0.137 0.000 1.057 30 I HN 0.230 nan 8.210 nan 0.000 0.413 31 R N 1.352 121.747 120.500 -0.174 0.000 2.081 31 R HA -0.199 4.142 4.340 0.003 0.000 0.235 31 R C 2.148 178.374 176.300 -0.124 0.000 1.131 31 R CA 1.605 57.618 56.100 -0.144 0.000 0.960 31 R CB -0.811 29.421 30.300 -0.113 0.000 0.856 31 R HN 0.254 nan 8.270 nan 0.000 0.436 32 L N -0.392 120.742 121.223 -0.148 0.000 2.017 32 L HA -0.076 4.265 4.340 0.003 0.000 0.208 32 L C 1.791 178.700 176.870 0.064 0.000 1.073 32 L CA 1.815 56.629 54.840 -0.043 0.000 0.745 32 L CB -0.603 41.356 42.059 -0.167 0.000 0.894 32 L HN 0.149 nan 8.230 nan 0.000 0.432 33 F N -0.269 119.653 119.950 -0.048 0.000 2.206 33 F HA -0.080 4.450 4.527 0.004 0.000 0.298 33 F C 2.694 178.435 175.800 -0.098 0.000 1.090 33 F CA 1.329 59.288 58.000 -0.069 0.000 1.323 33 F CB -1.871 37.056 39.000 -0.120 0.000 1.028 33 F HN 0.320 nan 8.300 nan 0.000 0.492 34 T N -2.901 111.689 114.554 0.059 0.000 2.896 34 T HA 0.050 4.402 4.350 0.003 0.000 0.263 34 T C 2.348 176.958 174.700 -0.150 0.000 1.050 34 T CA 1.086 63.160 62.100 -0.045 0.000 1.140 34 T CB -0.997 67.831 68.868 -0.067 0.000 0.877 34 T HN 0.227 nan 8.240 nan 0.000 0.457 35 G N 0.492 109.145 108.800 -0.243 0.000 2.448 35 G HA2 -0.009 3.953 3.960 0.003 0.000 0.218 35 G HA3 -0.009 3.953 3.960 0.003 0.000 0.218 35 G C 0.628 174.999 174.900 -0.882 0.000 1.135 35 G CA 0.168 44.935 45.100 -0.555 0.000 0.784 35 G HN 0.691 nan 8.290 nan 0.000 0.543 36 H N -0.546 118.404 119.070 -0.200 0.000 2.538 36 H HA 0.201 4.759 4.556 0.003 0.000 0.239 36 H C -2.126 173.151 175.328 -0.084 0.000 1.401 36 H CA -1.292 54.612 56.048 -0.239 0.000 1.499 36 H CB 1.781 31.251 29.762 -0.487 0.000 1.624 36 H HN 0.099 nan 8.280 nan 0.000 0.524 37 P HA -0.203 nan 4.420 nan 0.000 0.221 37 P C 1.839 179.163 177.300 0.040 0.000 1.145 37 P CA 1.121 64.234 63.100 0.021 0.000 0.795 37 P CB 0.421 32.116 31.700 -0.008 0.000 0.775 38 E N -0.002 120.233 120.200 0.058 0.000 2.160 38 E HA -0.203 4.148 4.350 0.003 0.000 0.195 38 E C 1.481 178.136 176.600 0.091 0.000 0.991 38 E CA 2.196 58.654 56.400 0.095 0.000 0.810 38 E CB -1.718 28.081 29.700 0.164 0.000 0.742 38 E HN 0.322 nan 8.360 nan 0.000 0.466 39 T N -0.337 114.221 114.554 0.007 0.000 2.867 39 T HA -0.109 4.243 4.350 0.003 0.000 0.268 39 T C 2.026 176.920 174.700 0.324 0.000 1.057 39 T CA 1.004 63.168 62.100 0.107 0.000 1.136 39 T CB -0.432 68.524 68.868 0.146 0.000 0.874 39 T HN 0.129 nan 8.240 nan 0.000 0.466 40 L N 1.369 122.641 121.223 0.082 0.000 2.131 40 L HA 0.010 4.352 4.340 0.003 0.000 0.210 40 L C 2.373 179.256 176.870 0.020 0.000 1.092 40 L CA 1.702 56.378 54.840 -0.272 0.000 0.759 40 L CB -0.678 41.109 42.059 -0.452 0.000 0.903 40 L HN 0.121 nan 8.230 nan 0.000 0.435 41 E N -0.190 120.059 120.200 0.081 0.000 2.338 41 E HA -0.153 4.199 4.350 0.003 0.000 0.197 41 E C 1.846 178.520 176.600 0.123 0.000 1.007 41 E CA 0.521 56.978 56.400 0.095 0.000 0.849 41 E CB -0.171 29.588 29.700 0.099 0.000 0.774 41 E HN 0.466 nan 8.360 nan 0.000 0.506 42 K N -0.099 120.409 120.400 0.181 0.000 2.432 42 K HA 0.021 4.343 4.320 0.003 0.000 0.196 42 K C 0.158 176.667 176.600 -0.152 0.000 1.038 42 K CA 0.191 56.509 56.287 0.051 0.000 0.986 42 K CB -0.041 32.506 32.500 0.079 0.000 0.782 42 K HN 0.078 nan 8.250 nan 0.000 0.485 43 F N 1.556 121.511 119.950 0.009 0.000 2.311 43 F HA 0.165 4.694 4.527 0.004 0.000 0.371 43 F C 0.982 176.711 175.800 -0.117 0.000 1.083 43 F CA -0.809 57.147 58.000 -0.073 0.000 1.113 43 F CB 1.106 40.117 39.000 0.017 0.000 1.349 43 F HN -0.161 nan 8.300 nan 0.000 0.470 44 D N 1.581 121.984 120.400 0.006 0.000 2.190 44 D HA -0.207 4.435 4.640 0.003 0.000 0.200 44 D C 2.007 178.289 176.300 -0.030 0.000 0.992 44 D CA 1.379 55.374 54.000 -0.008 0.000 0.854 44 D CB 0.090 40.873 40.800 -0.027 0.000 0.936 44 D HN 0.557 nan 8.370 nan 0.000 0.462 45 K N -0.494 119.815 120.400 -0.152 0.000 2.487 45 K HA -0.004 4.318 4.320 0.003 0.000 0.192 45 K C 0.633 177.059 176.600 -0.289 0.000 1.027 45 K CA 0.492 56.620 56.287 -0.265 0.000 1.054 45 K CB 0.035 32.276 32.500 -0.432 0.000 0.824 45 K HN 0.034 nan 8.250 nan 0.000 0.510 46 F N 1.180 121.169 119.950 0.064 0.000 2.706 46 F HA 0.359 4.889 4.527 0.005 0.000 0.313 46 F C 1.327 176.962 175.800 -0.275 0.000 1.096 46 F CA -0.853 57.050 58.000 -0.162 0.000 1.219 46 F CB 0.459 39.242 39.000 -0.362 0.000 1.051 46 F HN -0.146 nan 8.300 nan 0.000 0.568 47 K N 0.488 120.909 120.400 0.035 0.000 2.218 47 K HA -0.196 4.126 4.320 0.003 0.000 0.205 47 K C 1.917 178.507 176.600 -0.017 0.000 1.046 47 K CA 1.580 57.862 56.287 -0.008 0.000 0.933 47 K CB -0.414 32.108 32.500 0.036 0.000 0.728 47 K HN 0.474 nan 8.250 nan 0.000 0.454 48 H N 0.021 119.101 119.070 0.017 0.000 2.559 48 H HA 0.021 4.579 4.556 0.003 0.000 0.273 48 H C 0.321 175.659 175.328 0.016 0.000 1.000 48 H CA 0.191 56.249 56.048 0.016 0.000 1.195 48 H CB -0.386 29.389 29.762 0.022 0.000 1.368 48 H HN 0.065 nan 8.280 nan 0.000 0.592 49 L N 2.497 123.394 121.223 -0.543 0.000 2.363 49 L HA 0.090 4.432 4.340 0.003 0.000 0.286 49 L C 0.825 177.593 176.870 -0.171 0.000 1.106 49 L CA -0.288 54.327 54.840 -0.375 0.000 0.859 49 L CB 0.812 42.638 42.059 -0.388 0.000 1.223 49 L HN -0.009 nan 8.230 nan 0.000 0.446 50 K N 0.903 121.250 120.400 -0.088 0.000 2.323 50 K HA 0.122 4.444 4.320 0.003 0.000 0.197 50 K C 0.795 177.368 176.600 -0.044 0.000 1.043 50 K CA 0.343 56.600 56.287 -0.051 0.000 0.997 50 K CB 0.442 32.931 32.500 -0.018 0.000 0.807 50 K HN 0.657 nan 8.250 nan 0.000 0.497 51 T N -3.168 111.360 114.554 -0.043 0.000 2.906 51 T HA 0.284 4.636 4.350 0.003 0.000 0.295 51 T C 0.943 175.620 174.700 -0.038 0.000 1.075 51 T CA -0.807 61.273 62.100 -0.034 0.000 1.005 51 T CB 2.568 71.424 68.868 -0.021 0.000 1.136 51 T HN 0.022 nan 8.240 nan 0.000 0.498 52 E N 0.695 120.875 120.200 -0.034 0.000 2.153 52 E HA -0.124 4.228 4.350 0.003 0.000 0.194 52 E C 2.161 178.741 176.600 -0.032 0.000 0.988 52 E CA 1.327 57.706 56.400 -0.034 0.000 0.811 52 E CB -0.453 29.225 29.700 -0.036 0.000 0.746 52 E HN 0.777 nan 8.360 nan 0.000 0.466 53 A N 1.068 123.873 122.820 -0.025 0.000 1.902 53 A HA -0.231 4.091 4.320 0.003 0.000 0.217 53 A C 1.913 179.489 177.584 -0.013 0.000 1.181 53 A CA 1.682 53.708 52.037 -0.019 0.000 0.623 53 A CB -0.507 18.486 19.000 -0.013 0.000 0.818 53 A HN 0.327 nan 8.150 nan 0.000 0.443 54 E N -0.574 119.619 120.200 -0.012 0.000 2.085 54 E HA -0.202 4.150 4.350 0.003 0.000 0.194 54 E C 2.085 178.674 176.600 -0.018 0.000 0.994 54 E CA 1.552 57.952 56.400 -0.001 0.000 0.801 54 E CB -0.303 29.396 29.700 -0.002 0.000 0.743 54 E HN 0.670 nan 8.360 nan 0.000 0.453 55 M N 0.534 120.107 119.600 -0.046 0.000 2.117 55 M HA -0.165 4.317 4.480 0.003 0.000 0.262 55 M C 2.114 178.380 176.300 -0.055 0.000 1.065 55 M CA 1.260 56.521 55.300 -0.065 0.000 1.114 55 M CB -0.103 32.465 32.600 -0.053 0.000 1.361 55 M HN -0.086 nan 8.290 nan 0.000 0.408 56 K N 0.280 120.655 120.400 -0.042 0.000 2.148 56 K HA -0.033 4.289 4.320 0.003 0.000 0.204 56 K C 1.903 178.491 176.600 -0.021 0.000 1.050 56 K CA 1.489 57.753 56.287 -0.039 0.000 0.942 56 K CB -0.322 32.156 32.500 -0.036 0.000 0.724 56 K HN 0.321 nan 8.250 nan 0.000 0.446 57 A N 1.013 123.830 122.820 -0.005 0.000 2.206 57 A HA -0.016 4.306 4.320 0.003 0.000 0.211 57 A C 1.189 178.795 177.584 0.035 0.000 1.158 57 A CA 0.207 52.253 52.037 0.014 0.000 0.761 57 A CB -0.009 19.004 19.000 0.021 0.000 0.801 57 A HN 0.138 nan 8.150 nan 0.000 0.473 58 S N 0.576 116.299 115.700 0.038 0.000 2.422 58 S HA 0.187 4.659 4.470 0.003 0.000 0.283 58 S C 0.844 175.487 174.600 0.073 0.000 1.163 58 S CA -0.511 57.739 58.200 0.084 0.000 1.054 58 S CB 0.173 63.431 63.200 0.097 0.000 0.967 58 S HN 0.403 nan 8.310 nan 0.000 0.499 59 E N 3.708 123.960 120.200 0.086 0.000 2.204 59 E HA -0.114 4.237 4.350 0.003 0.000 0.194 59 E C 1.199 177.871 176.600 0.120 0.000 0.989 59 E CA 0.885 57.332 56.400 0.079 0.000 0.824 59 E CB -0.156 29.583 29.700 0.066 0.000 0.756 59 E HN 0.804 nan 8.360 nan 0.000 0.477 60 D N 0.225 120.734 120.400 0.182 0.000 2.178 60 D HA -0.119 4.523 4.640 0.003 0.000 0.202 60 D C 1.878 178.407 176.300 0.382 0.000 0.974 60 D CA 0.268 54.433 54.000 0.275 0.000 0.841 60 D CB 0.053 41.038 40.800 0.308 0.000 0.953 60 D HN 0.039 nan 8.370 nan 0.000 0.478 61 L N 0.690 122.052 121.223 0.232 0.000 2.093 61 L HA -0.044 4.298 4.340 0.003 0.000 0.208 61 L C 2.028 178.896 176.870 -0.004 0.000 1.085 61 L CA 1.716 56.486 54.840 -0.117 0.000 0.755 61 L CB -0.452 41.372 42.059 -0.391 0.000 0.904 61 L HN -0.117 nan 8.230 nan 0.000 0.435 62 K N -0.550 119.868 120.400 0.030 0.000 2.057 62 K HA -0.228 4.094 4.320 0.003 0.000 0.206 62 K C 2.290 178.932 176.600 0.070 0.000 1.050 62 K CA 1.464 57.766 56.287 0.025 0.000 0.935 62 K CB -0.102 32.409 32.500 0.019 0.000 0.715 62 K HN 0.259 nan 8.250 nan 0.000 0.439 63 K N -0.408 120.066 120.400 0.123 0.000 2.032 63 K HA -0.254 4.068 4.320 0.003 0.000 0.209 63 K C 2.124 178.834 176.600 0.183 0.000 1.048 63 K CA 1.985 58.358 56.287 0.143 0.000 0.927 63 K CB -0.222 32.377 32.500 0.166 0.000 0.712 63 K HN 0.239 nan 8.250 nan 0.000 0.441 64 H N -0.498 118.685 119.070 0.188 0.000 2.387 64 H HA -0.008 4.550 4.556 0.003 0.000 0.299 64 H C 1.819 177.232 175.328 0.142 0.000 1.090 64 H CA 1.987 58.171 56.048 0.226 0.000 1.332 64 H CB -0.468 29.544 29.762 0.416 0.000 1.386 64 H HN 0.384 nan 8.280 nan 0.000 0.516 65 G N -1.173 107.654 108.800 0.045 0.000 2.442 65 G HA2 -0.279 3.683 3.960 0.003 0.000 0.219 65 G HA3 -0.279 3.683 3.960 0.003 0.000 0.219 65 G C 1.763 176.645 174.900 -0.031 0.000 1.141 65 G CA 1.317 46.397 45.100 -0.033 0.000 0.763 65 G HN 0.451 nan 8.290 nan 0.000 0.554 66 T N 0.829 115.382 114.554 -0.002 0.000 2.684 66 T HA -0.132 4.220 4.350 0.003 0.000 0.267 66 T C 2.537 177.239 174.700 0.003 0.000 1.036 66 T CA 1.308 63.414 62.100 0.010 0.000 1.148 66 T CB -0.320 68.565 68.868 0.029 0.000 0.863 66 T HN 0.067 nan 8.240 nan 0.000 0.436 67 V N 1.104 121.002 119.914 -0.027 0.000 2.295 67 V HA -0.155 3.967 4.120 0.003 0.000 0.246 67 V C 2.649 178.713 176.094 -0.051 0.000 1.049 67 V CA 1.374 63.654 62.300 -0.032 0.000 1.024 67 V CB -0.680 31.121 31.823 -0.036 0.000 0.648 67 V HN 0.313 nan 8.190 nan 0.000 0.447 68 V N -0.277 119.555 119.914 -0.137 0.000 2.261 68 V HA -0.239 3.883 4.120 0.003 0.000 0.246 68 V C 2.268 178.377 176.094 0.025 0.000 1.047 68 V CA 2.020 64.286 62.300 -0.057 0.000 1.015 68 V CB -0.504 31.282 31.823 -0.063 0.000 0.642 68 V HN 0.433 nan 8.190 nan 0.000 0.446 69 L N -0.447 120.811 121.223 0.058 0.000 2.141 69 L HA -0.134 4.208 4.340 0.003 0.000 0.209 69 L C 2.583 179.600 176.870 0.245 0.000 1.094 69 L CA 1.593 56.544 54.840 0.185 0.000 0.763 69 L CB -1.000 41.146 42.059 0.145 0.000 0.908 69 L HN 0.381 nan 8.230 nan 0.000 0.437 70 T N 0.161 114.796 114.554 0.136 0.000 2.746 70 T HA -0.161 4.191 4.350 0.003 0.000 0.267 70 T C 2.054 176.800 174.700 0.077 0.000 1.039 70 T CA 1.375 63.551 62.100 0.127 0.000 1.142 70 T CB -0.132 68.783 68.868 0.078 0.000 0.866 70 T HN 0.454 nan 8.240 nan 0.000 0.444 71 A N 1.320 124.167 122.820 0.045 0.000 1.877 71 A HA -0.006 4.316 4.320 0.003 0.000 0.216 71 A C 2.236 179.781 177.584 -0.064 0.000 1.186 71 A CA 1.287 53.332 52.037 0.014 0.000 0.620 71 A CB -0.866 18.158 19.000 0.041 0.000 0.822 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 L N 0.282 121.435 121.223 -0.117 0.000 2.042 72 L HA -0.058 4.284 4.340 0.003 0.000 0.210 72 L C 2.397 178.969 176.870 -0.497 0.000 1.076 72 L CA 2.407 57.043 54.840 -0.341 0.000 0.749 72 L CB -1.149 40.706 42.059 -0.340 0.000 0.893 72 L HN 0.313 nan 8.230 nan 0.000 0.432 73 G N -1.173 107.382 108.800 -0.410 0.000 2.440 73 G HA2 -0.226 3.736 3.960 0.003 0.000 0.218 73 G HA3 -0.226 3.736 3.960 0.003 0.000 0.218 73 G C 1.529 176.208 174.900 -0.367 0.000 1.154 73 G CA 0.615 45.323 45.100 -0.654 0.000 0.767 73 G HN 0.607 nan 8.290 nan 0.000 0.552 74 G N 0.935 109.640 108.800 -0.157 0.000 2.418 74 G HA2 -0.167 3.795 3.960 0.003 0.000 0.217 74 G HA3 -0.167 3.795 3.960 0.003 0.000 0.217 74 G C 1.775 176.606 174.900 -0.116 0.000 1.158 74 G CA 0.825 45.869 45.100 -0.095 0.000 0.771 74 G HN 0.449 nan 8.290 nan 0.000 0.545 75 I N 0.274 120.762 120.570 -0.137 0.000 2.202 75 I HA -0.105 4.067 4.170 0.003 0.000 0.242 75 I C 2.700 178.755 176.117 -0.104 0.000 1.091 75 I CA 0.665 61.917 61.300 -0.079 0.000 1.368 75 I CB -0.187 37.763 38.000 -0.084 0.000 1.058 75 I HN 0.117 nan 8.210 nan 0.000 0.410 76 L N 0.416 121.483 121.223 -0.261 0.000 2.083 76 L HA -0.214 4.128 4.340 0.003 0.000 0.209 76 L C 2.315 179.034 176.870 -0.251 0.000 1.083 76 L CA 1.423 56.126 54.840 -0.228 0.000 0.752 76 L CB -0.553 41.234 42.059 -0.454 0.000 0.899 76 L HN 0.179 nan 8.230 nan 0.000 0.433 77 K N -0.200 120.046 120.400 -0.257 0.000 2.442 77 K HA -0.101 4.220 4.320 0.003 0.000 0.198 77 K C 1.684 178.149 176.600 -0.226 0.000 1.042 77 K CA 0.562 56.727 56.287 -0.203 0.000 0.958 77 K CB 0.093 32.513 32.500 -0.133 0.000 0.766 77 K HN 0.148 nan 8.250 nan 0.000 0.474 78 K N 0.756 121.021 120.400 -0.225 0.000 2.459 78 K HA 0.020 4.341 4.320 0.003 0.000 0.193 78 K C -0.009 176.343 176.600 -0.415 0.000 1.030 78 K CA 0.305 56.469 56.287 -0.206 0.000 1.026 78 K CB 0.246 32.705 32.500 -0.068 0.000 0.809 78 K HN 0.050 nan 8.250 nan 0.000 0.504 79 K N -0.058 119.845 120.400 -0.828 0.000 3.148 79 K HA -0.251 4.071 4.320 0.003 0.000 0.267 79 K C 0.653 176.547 176.600 -1.178 0.000 0.996 79 K CA 0.288 55.466 56.287 -1.848 0.000 0.737 79 K CB -1.835 29.729 32.500 -1.561 0.000 1.308 79 K HN 0.516 nan 8.250 nan 0.000 0.470 80 G N -0.237 108.157 108.800 -0.677 0.000 2.241 80 G HA2 -0.300 3.662 3.960 0.003 0.000 0.244 80 G HA3 -0.300 3.662 3.960 0.003 0.000 0.244 80 G C -0.069 174.294 174.900 -0.894 0.000 0.998 80 G CA 0.233 44.972 45.100 -0.601 0.000 0.621 80 G HN 0.536 nan 8.290 nan 0.000 0.519 81 H N 1.555 120.368 119.070 -0.428 0.000 2.640 81 H HA 0.254 4.812 4.556 0.003 0.000 0.220 81 H C 1.210 176.435 175.328 -0.172 0.000 1.852 81 H CA 0.800 56.683 56.048 -0.275 0.000 1.275 81 H CB -0.825 28.823 29.762 -0.190 0.000 1.675 81 H HN 0.860 nan 8.280 nan 0.000 0.523 82 H N -0.868 118.213 119.070 0.019 0.000 2.567 82 H HA 0.109 4.667 4.556 0.003 0.000 0.267 82 H C 1.253 176.594 175.328 0.022 0.000 1.148 82 H CA -0.112 55.944 56.048 0.013 0.000 1.031 82 H CB 0.699 30.468 29.762 0.012 0.000 1.691 82 H HN 0.230 nan 8.280 nan 0.000 0.588 83 E N 2.664 122.994 120.200 0.216 0.000 2.070 83 E HA -0.186 4.166 4.350 0.003 0.000 0.197 83 E C 2.327 178.987 176.600 0.099 0.000 1.004 83 E CA 2.091 58.585 56.400 0.158 0.000 0.805 83 E CB -0.242 29.513 29.700 0.093 0.000 0.744 83 E HN 0.509 nan 8.360 nan 0.000 0.451 84 A N 0.084 122.952 122.820 0.079 0.000 1.933 84 A HA -0.161 4.161 4.320 0.003 0.000 0.218 84 A C 2.024 179.639 177.584 0.052 0.000 1.175 84 A CA 1.776 53.845 52.037 0.053 0.000 0.628 84 A CB -0.552 18.471 19.000 0.039 0.000 0.814 84 A HN 0.306 nan 8.150 nan 0.000 0.444 85 E N -0.603 119.636 120.200 0.066 0.000 2.112 85 E HA 0.004 4.356 4.350 0.003 0.000 0.190 85 E C 1.889 178.513 176.600 0.040 0.000 0.979 85 E CA 0.798 57.231 56.400 0.054 0.000 0.814 85 E CB -0.194 29.542 29.700 0.060 0.000 0.762 85 E HN 0.609 nan 8.360 nan 0.000 0.460 86 L N 0.409 121.647 121.223 0.025 0.000 2.127 86 L HA -0.013 4.329 4.340 0.003 0.000 0.203 86 L C 2.204 179.060 176.870 -0.024 0.000 1.080 86 L CA 1.038 55.852 54.840 -0.042 0.000 0.768 86 L CB -0.044 41.916 42.059 -0.164 0.000 0.924 86 L HN -0.021 nan 8.230 nan 0.000 0.444 87 K N 0.187 120.592 120.400 0.009 0.000 2.034 87 K HA -0.202 4.120 4.320 0.003 0.000 0.214 87 K C -0.627 175.987 176.600 0.023 0.000 1.051 87 K CA 2.272 58.569 56.287 0.015 0.000 0.931 87 K CB -1.068 31.447 32.500 0.025 0.000 0.715 87 K HN 0.318 nan 8.250 nan 0.000 0.446 88 P HA -0.162 nan 4.420 nan 0.000 0.218 88 P C 1.421 178.767 177.300 0.077 0.000 1.149 88 P CA 0.982 64.109 63.100 0.044 0.000 0.817 88 P CB 0.030 31.758 31.700 0.048 0.000 0.785 89 L N 0.223 121.496 121.223 0.084 0.000 2.027 89 L HA -0.050 4.292 4.340 0.003 0.000 0.206 89 L C 2.803 179.751 176.870 0.131 0.000 1.074 89 L CA 1.748 56.664 54.840 0.127 0.000 0.745 89 L CB -2.046 40.037 42.059 0.040 0.000 0.898 89 L HN -0.065 nan 8.230 nan 0.000 0.433 90 A N -1.086 121.762 122.820 0.046 0.000 1.873 90 A HA -0.283 4.038 4.320 0.003 0.000 0.218 90 A C 2.182 179.855 177.584 0.149 0.000 1.193 90 A CA 1.923 54.031 52.037 0.119 0.000 0.629 90 A CB -0.537 18.492 19.000 0.049 0.000 0.826 90 A HN 0.577 nan 8.150 nan 0.000 0.447 91 Q N -0.188 119.644 119.800 0.053 0.000 2.079 91 Q HA -0.137 4.205 4.340 0.003 0.000 0.200 91 Q C 2.509 178.453 176.000 -0.093 0.000 0.974 91 Q CA 1.868 57.651 55.803 -0.033 0.000 0.840 91 Q CB -0.297 28.424 28.738 -0.029 0.000 0.898 91 Q HN 0.866 nan 8.270 nan 0.000 0.430 92 S N -0.107 115.579 115.700 -0.023 0.000 2.387 92 S HA -0.160 4.312 4.470 0.003 0.000 0.226 92 S C 1.543 175.979 174.600 -0.274 0.000 1.026 92 S CA 1.102 59.201 58.200 -0.169 0.000 0.972 92 S CB -0.350 62.804 63.200 -0.077 0.000 0.814 92 S HN 0.394 nan 8.310 nan 0.000 0.477 93 H N 1.648 120.683 119.070 -0.060 0.000 2.428 93 H HA 0.417 4.975 4.556 0.003 0.000 0.296 93 H C 2.410 177.557 175.328 -0.301 0.000 1.062 93 H CA 1.123 57.191 56.048 0.033 0.000 1.350 93 H CB -0.476 29.421 29.762 0.225 0.000 1.403 93 H HN 0.583 nan 8.280 nan 0.000 0.533 94 A N -0.683 121.836 122.820 -0.502 0.000 1.855 94 A HA -0.123 4.199 4.320 0.003 0.000 0.213 94 A C 2.441 179.346 177.584 -1.131 0.000 1.195 94 A CA 1.869 53.024 52.037 -1.471 0.000 0.610 94 A CB -0.869 17.247 19.000 -1.472 0.000 0.837 94 A HN 0.434 nan 8.150 nan 0.000 0.444 95 T N -1.459 112.731 114.554 -0.605 0.000 2.852 95 T HA -0.047 4.304 4.350 0.003 0.000 0.256 95 T C 2.022 176.516 174.700 -0.342 0.000 1.038 95 T CA 1.807 63.665 62.100 -0.402 0.000 1.141 95 T CB -0.152 68.560 68.868 -0.260 0.000 0.869 95 T HN 0.466 nan 8.240 nan 0.000 0.439 96 K N -1.147 119.008 120.400 -0.409 0.000 2.078 96 K HA 0.002 4.324 4.320 0.003 0.000 0.203 96 K C 2.223 178.612 176.600 -0.352 0.000 1.043 96 K CA 0.743 56.780 56.287 -0.417 0.000 0.960 96 K CB -0.022 32.120 32.500 -0.596 0.000 0.761 96 K HN 0.369 nan 8.250 nan 0.000 0.448 97 H N 1.246 120.163 119.070 -0.254 0.000 2.544 97 H HA 0.128 4.686 4.556 0.003 0.000 0.269 97 H C -0.078 175.146 175.328 -0.173 0.000 0.970 97 H CA 0.574 56.470 56.048 -0.254 0.000 1.219 97 H CB 0.415 29.941 29.762 -0.393 0.000 1.421 97 H HN 0.123 nan 8.280 nan 0.000 0.555 98 K N 0.567 120.885 120.400 -0.137 0.000 3.244 98 K HA -0.134 4.188 4.320 0.003 0.000 0.270 98 K C -0.637 176.054 176.600 0.152 0.000 1.016 98 K CA 0.264 56.527 56.287 -0.040 0.000 0.754 98 K CB -2.044 30.501 32.500 0.075 0.000 1.326 98 K HN 0.224 nan 8.250 nan 0.000 0.465 99 I N 1.618 122.262 120.570 0.124 0.000 2.297 99 I HA 0.202 4.374 4.170 0.003 0.000 0.291 99 I C -1.812 174.508 176.117 0.339 0.000 1.033 99 I CA -2.883 58.551 61.300 0.223 0.000 1.253 99 I CB 0.413 38.631 38.000 0.364 0.000 1.396 99 I HN -0.088 nan 8.210 nan 0.000 0.476 100 P HA 0.138 nan 4.420 nan 0.000 0.269 100 P C 1.399 178.745 177.300 0.077 0.000 1.215 100 P CA -0.295 62.784 63.100 -0.035 0.000 0.780 100 P CB 1.126 32.546 31.700 -0.466 0.000 0.898 101 I N 1.259 121.920 120.570 0.151 0.000 2.248 101 I HA -0.253 3.919 4.170 0.003 0.000 0.248 101 I C 2.082 178.136 176.117 -0.106 0.000 1.107 101 I CA 1.843 63.127 61.300 -0.026 0.000 1.373 101 I CB -1.073 36.872 38.000 -0.092 0.000 1.055 101 I HN 0.465 nan 8.210 nan 0.000 0.418 102 K N 0.981 121.278 120.400 -0.173 0.000 2.127 102 K HA -0.237 4.085 4.320 0.003 0.000 0.208 102 K C 2.038 178.306 176.600 -0.553 0.000 1.047 102 K CA 1.736 57.803 56.287 -0.366 0.000 0.927 102 K CB -0.409 31.892 32.500 -0.332 0.000 0.716 102 K HN 0.206 nan 8.250 nan 0.000 0.450 103 Y N 0.292 120.350 120.300 -0.403 0.000 2.352 103 Y HA -0.021 4.532 4.550 0.004 0.000 0.292 103 Y C 1.856 177.748 175.900 -0.013 0.000 1.136 103 Y CA 0.604 58.599 58.100 -0.174 0.000 1.227 103 Y CB -0.429 38.117 38.460 0.142 0.000 0.991 103 Y HN 0.012 nan 8.280 nan 0.000 0.545 104 L N -0.450 120.850 121.223 0.129 0.000 2.217 104 L HA -0.124 4.217 4.340 0.003 0.000 0.211 104 L C 2.381 179.308 176.870 0.094 0.000 1.107 104 L CA 1.176 56.093 54.840 0.129 0.000 0.783 104 L CB -0.418 41.664 42.059 0.039 0.000 0.919 104 L HN 0.182 nan 8.230 nan 0.000 0.442 105 E N 0.660 120.849 120.200 -0.018 0.000 2.051 105 E HA -0.217 4.134 4.350 0.003 0.000 0.192 105 E C 2.219 178.902 176.600 0.139 0.000 0.991 105 E CA 1.344 57.751 56.400 0.010 0.000 0.799 105 E CB 0.005 29.651 29.700 -0.089 0.000 0.748 105 E HN 0.290 nan 8.360 nan 0.000 0.449 106 F N 1.101 121.064 119.950 0.021 0.000 2.095 106 F HA -0.175 4.353 4.527 0.003 0.000 0.298 106 F C 2.445 178.270 175.800 0.041 0.000 1.104 106 F CA 0.862 58.822 58.000 -0.067 0.000 1.232 106 F CB -0.880 37.917 39.000 -0.338 0.000 0.987 106 F HN 0.129 nan 8.300 nan 0.000 0.475 107 I N -0.965 119.771 120.570 0.276 0.000 2.439 107 I HA -0.250 3.921 4.170 0.003 0.000 0.251 107 I C 2.275 178.493 176.117 0.169 0.000 1.139 107 I CA 0.840 62.259 61.300 0.199 0.000 1.438 107 I CB -0.213 37.907 38.000 0.200 0.000 1.085 107 I HN 0.007 nan 8.210 nan 0.000 0.427 108 S N 0.742 116.549 115.700 0.177 0.000 2.356 108 S HA -0.212 4.260 4.470 0.003 0.000 0.223 108 S C 1.542 176.242 174.600 0.166 0.000 1.032 108 S CA 1.688 59.981 58.200 0.156 0.000 1.005 108 S CB -0.372 62.922 63.200 0.155 0.000 0.867 108 S HN 0.507 nan 8.310 nan 0.000 0.449 109 D N 1.683 122.197 120.400 0.190 0.000 2.144 109 D HA -0.016 4.626 4.640 0.003 0.000 0.199 109 D C 2.110 178.533 176.300 0.204 0.000 0.984 109 D CA 1.201 55.323 54.000 0.203 0.000 0.834 109 D CB -0.495 40.440 40.800 0.224 0.000 0.955 109 D HN 0.388 nan 8.370 nan 0.000 0.465 110 A N 0.667 123.593 122.820 0.176 0.000 1.902 110 A HA -0.140 4.182 4.320 0.003 0.000 0.217 110 A C 2.374 180.049 177.584 0.151 0.000 1.181 110 A CA 0.859 52.979 52.037 0.139 0.000 0.623 110 A CB -0.689 18.358 19.000 0.079 0.000 0.818 110 A HN 0.195 nan 8.150 nan 0.000 0.443 111 I N 0.021 120.672 120.570 0.134 0.000 2.163 111 I HA -0.253 3.919 4.170 0.003 0.000 0.243 111 I C 2.201 178.390 176.117 0.120 0.000 1.085 111 I CA 0.992 62.360 61.300 0.113 0.000 1.347 111 I CB -0.310 37.758 38.000 0.112 0.000 1.044 111 I HN 0.252 nan 8.210 nan 0.000 0.408 112 I N 0.314 120.995 120.570 0.185 0.000 2.163 112 I HA -0.338 3.834 4.170 0.003 0.000 0.243 112 I C 2.603 178.896 176.117 0.294 0.000 1.085 112 I CA 1.969 63.430 61.300 0.268 0.000 1.347 112 I CB -1.653 36.536 38.000 0.314 0.000 1.044 112 I HN 0.362 nan 8.210 nan 0.000 0.408 113 H N 0.884 120.071 119.070 0.194 0.000 2.321 113 H HA -0.110 4.451 4.556 0.008 0.000 0.300 113 H C 2.231 177.634 175.328 0.125 0.000 1.087 113 H CA 2.067 58.223 56.048 0.180 0.000 1.319 113 H CB -0.002 29.825 29.762 0.108 0.000 1.379 113 H HN 0.016 nan 8.280 nan 0.000 0.501 114 V N 0.660 120.684 119.914 0.184 0.000 2.392 114 V HA -0.260 3.861 4.120 0.003 0.000 0.249 114 V C 2.632 178.714 176.094 -0.020 0.000 1.059 114 V CA 1.804 64.142 62.300 0.064 0.000 1.051 114 V CB -0.617 31.234 31.823 0.048 0.000 0.658 114 V HN 0.413 nan 8.190 nan 0.000 0.455 115 L N -1.089 120.097 121.223 -0.061 0.000 2.017 115 L HA -0.189 4.153 4.340 0.003 0.000 0.208 115 L C 2.689 179.497 176.870 -0.103 0.000 1.073 115 L CA 1.615 56.325 54.840 -0.217 0.000 0.745 115 L CB -0.847 40.673 42.059 -0.899 0.000 0.894 115 L HN 0.395 nan 8.230 nan 0.000 0.432 116 H N -1.332 117.770 119.070 0.053 0.000 2.353 116 H HA -0.153 4.401 4.556 -0.002 0.000 0.300 116 H C 2.605 177.903 175.328 -0.051 0.000 1.090 116 H CA 1.770 57.878 56.048 0.100 0.000 1.327 116 H CB -0.080 29.723 29.762 0.067 0.000 1.383 116 H HN 0.257 nan 8.280 nan 0.000 0.508 117 S N 0.253 115.923 115.700 -0.049 0.000 2.383 117 S HA -0.090 4.382 4.470 0.003 0.000 0.227 117 S C 1.913 176.427 174.600 -0.143 0.000 1.026 117 S CA 1.091 59.222 58.200 -0.114 0.000 0.981 117 S CB 0.125 63.247 63.200 -0.130 0.000 0.818 117 S HN 0.366 nan 8.310 nan 0.000 0.472 118 K N -0.555 119.706 120.400 -0.232 0.000 2.361 118 K HA 0.090 4.411 4.320 0.003 0.000 0.196 118 K C 0.095 176.281 176.600 -0.690 0.000 1.039 118 K CA 0.551 56.535 56.287 -0.504 0.000 1.001 118 K CB 0.109 32.179 32.500 -0.716 0.000 0.795 118 K HN 0.489 nan 8.250 nan 0.000 0.495 119 H N 0.464 119.509 119.070 -0.041 0.000 2.624 119 H HA 0.189 4.745 4.556 0.000 0.000 0.233 119 H C -2.635 172.731 175.328 0.064 0.000 1.376 119 H CA -1.961 54.086 56.048 -0.003 0.000 1.137 119 H CB 0.381 30.123 29.762 -0.033 0.000 1.867 119 H HN 0.048 nan 8.280 nan 0.000 0.547 120 P HA 0.048 nan 4.420 nan 0.000 0.267 120 P C 1.225 178.601 177.300 0.127 0.000 1.209 120 P CA 1.080 64.255 63.100 0.126 0.000 0.763 120 P CB 1.050 32.778 31.700 0.047 0.000 0.816 121 G N 3.049 111.944 108.800 0.158 0.000 2.184 121 G HA2 -0.268 3.694 3.960 0.003 0.000 0.264 121 G HA3 -0.268 3.694 3.960 0.003 0.000 0.264 121 G C 0.487 175.461 174.900 0.123 0.000 0.975 121 G CA 0.543 45.712 45.100 0.115 0.000 0.642 121 G HN 0.582 nan 8.290 nan 0.000 0.536 122 D N -1.234 119.267 120.400 0.169 0.000 2.571 122 D HA 0.377 5.019 4.640 0.003 0.000 0.239 122 D C -0.311 176.114 176.300 0.208 0.000 1.267 122 D CA -0.544 53.547 54.000 0.152 0.000 0.823 122 D CB -0.052 40.831 40.800 0.139 0.000 1.056 122 D HN 0.147 nan 8.370 nan 0.000 0.494 123 F N 0.742 120.701 119.950 0.015 0.000 2.691 123 F HA 0.610 5.134 4.527 -0.005 0.000 0.371 123 F C 0.311 176.110 175.800 -0.002 0.000 1.159 123 F CA -1.102 56.854 58.000 -0.073 0.000 1.174 123 F CB 0.508 39.359 39.000 -0.249 0.000 1.419 123 F HN -0.096 nan 8.300 nan 0.000 0.514 124 G N 2.012 110.779 108.800 -0.054 0.000 2.634 124 G HA2 0.395 4.357 3.960 0.003 0.000 0.255 124 G HA3 0.395 4.357 3.960 0.003 0.000 0.255 124 G C 0.860 175.631 174.900 -0.216 0.000 1.205 124 G CA -0.095 44.950 45.100 -0.091 0.000 0.884 124 G HN 0.864 nan 8.290 nan 0.000 0.549 125 A N 0.459 123.202 122.820 -0.129 0.000 1.908 125 A HA -0.147 4.174 4.320 0.003 0.000 0.218 125 A C 2.079 179.576 177.584 -0.144 0.000 1.181 125 A CA 2.441 54.397 52.037 -0.134 0.000 0.627 125 A CB -0.563 18.392 19.000 -0.075 0.000 0.818 125 A HN 0.723 nan 8.150 nan 0.000 0.445 126 D N 0.370 120.706 120.400 -0.105 0.000 2.117 126 D HA -0.015 4.627 4.640 0.003 0.000 0.197 126 D C 1.827 178.067 176.300 -0.100 0.000 0.987 126 D CA 1.595 55.544 54.000 -0.084 0.000 0.829 126 D CB -0.872 39.899 40.800 -0.049 0.000 0.961 126 D HN 0.398 nan 8.370 nan 0.000 0.460 127 A N 0.379 123.127 122.820 -0.121 0.000 1.902 127 A HA -0.245 4.076 4.320 0.003 0.000 0.217 127 A C 2.299 179.785 177.584 -0.163 0.000 1.181 127 A CA 1.935 53.933 52.037 -0.066 0.000 0.623 127 A CB -0.986 18.049 19.000 0.058 0.000 0.818 127 A HN 0.359 nan 8.150 nan 0.000 0.443 128 Q N -0.591 118.863 119.800 -0.577 0.000 2.096 128 Q HA -0.135 4.207 4.340 0.003 0.000 0.204 128 Q C 2.048 177.961 176.000 -0.145 0.000 0.982 128 Q CA 1.784 57.273 55.803 -0.523 0.000 0.850 128 Q CB -0.553 27.843 28.738 -0.570 0.000 0.901 128 Q HN 0.582 nan 8.270 nan 0.000 0.422 129 G N 0.185 108.906 108.800 -0.132 0.000 2.418 129 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 129 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 129 G C 1.432 176.287 174.900 -0.074 0.000 1.158 129 G CA 0.939 45.992 45.100 -0.080 0.000 0.771 129 G HN 0.509 nan 8.290 nan 0.000 0.545 130 A N 0.266 123.039 122.820 -0.078 0.000 1.873 130 A HA 0.040 4.362 4.320 0.003 0.000 0.215 130 A C 2.337 179.871 177.584 -0.084 0.000 1.186 130 A CA 2.274 54.246 52.037 -0.108 0.000 0.616 130 A CB -0.413 18.536 19.000 -0.086 0.000 0.823 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.123 119.740 119.600 0.028 0.000 2.117 131 M HA -0.107 4.375 4.480 0.003 0.000 0.262 131 M C 1.990 178.325 176.300 0.057 0.000 1.065 131 M CA 2.498 57.852 55.300 0.090 0.000 1.114 131 M CB -1.078 31.676 32.600 0.257 0.000 1.361 131 M HN 0.373 nan 8.290 nan 0.000 0.408 132 T N 0.543 115.131 114.554 0.057 0.000 2.684 132 T HA -0.182 4.170 4.350 0.003 0.000 0.267 132 T C 1.842 176.545 174.700 0.004 0.000 1.036 132 T CA 1.836 63.963 62.100 0.046 0.000 1.148 132 T CB -0.239 68.653 68.868 0.039 0.000 0.863 132 T HN 0.438 nan 8.240 nan 0.000 0.436 133 K N 0.825 121.194 120.400 -0.052 0.000 2.063 133 K HA -0.051 4.271 4.320 0.003 0.000 0.208 133 K C 2.629 179.166 176.600 -0.104 0.000 1.048 133 K CA 1.278 57.508 56.287 -0.095 0.000 0.928 133 K CB -0.296 32.101 32.500 -0.172 0.000 0.713 133 K HN 0.303 nan 8.250 nan 0.000 0.442 134 A N 1.150 123.883 122.820 -0.144 0.000 1.898 134 A HA -0.115 4.207 4.320 0.003 0.000 0.216 134 A C 2.079 179.701 177.584 0.063 0.000 1.181 134 A CA 1.179 53.159 52.037 -0.094 0.000 0.620 134 A CB -0.521 18.418 19.000 -0.102 0.000 0.819 134 A HN 0.163 nan 8.150 nan 0.000 0.442 135 L N -0.846 120.409 121.223 0.053 0.000 2.093 135 L HA -0.172 4.169 4.340 0.003 0.000 0.208 135 L C 2.546 179.519 176.870 0.172 0.000 1.085 135 L CA 1.409 56.316 54.840 0.112 0.000 0.755 135 L CB -0.520 41.591 42.059 0.088 0.000 0.904 135 L HN 0.461 nan 8.230 nan 0.000 0.435 136 E N -0.004 120.254 120.200 0.096 0.000 2.077 136 E HA -0.257 4.095 4.350 0.003 0.000 0.193 136 E C 2.087 178.733 176.600 0.077 0.000 0.989 136 E CA 1.047 57.489 56.400 0.071 0.000 0.800 136 E CB -0.123 29.596 29.700 0.031 0.000 0.746 136 E HN 0.235 nan 8.360 nan 0.000 0.452 137 L N 0.629 121.912 121.223 0.100 0.000 2.012 137 L HA -0.172 4.170 4.340 0.003 0.000 0.210 137 L C 2.096 179.076 176.870 0.182 0.000 1.073 137 L CA 1.602 56.525 54.840 0.139 0.000 0.748 137 L CB -0.611 41.559 42.059 0.184 0.000 0.891 137 L HN 0.107 nan 8.230 nan 0.000 0.431 138 F N 0.448 120.419 119.950 0.035 0.000 2.069 138 F HA -0.255 4.274 4.527 0.004 0.000 0.298 138 F C 2.752 178.488 175.800 -0.105 0.000 1.113 138 F CA 2.212 60.165 58.000 -0.078 0.000 1.214 138 F CB -0.401 38.547 39.000 -0.086 0.000 0.978 138 F HN 0.074 nan 8.300 nan 0.000 0.474 139 R N 0.490 120.933 120.500 -0.094 0.000 2.081 139 R HA -0.196 4.146 4.340 0.003 0.000 0.235 139 R C 2.407 178.563 176.300 -0.240 0.000 1.131 139 R CA 1.671 57.623 56.100 -0.247 0.000 0.960 139 R CB -0.704 29.567 30.300 -0.048 0.000 0.856 139 R HN 0.455 nan 8.270 nan 0.000 0.436 140 N N 0.022 118.653 118.700 -0.116 0.000 2.188 140 N HA -0.156 4.585 4.740 0.003 0.000 0.184 140 N C 0.672 176.120 175.510 -0.102 0.000 1.018 140 N CA 1.469 54.466 53.050 -0.087 0.000 0.858 140 N CB 0.004 38.476 38.487 -0.025 0.000 0.989 140 N HN 0.225 nan 8.380 nan 0.000 0.426 141 D N 0.880 121.219 120.400 -0.101 0.000 2.149 141 D HA -0.029 4.612 4.640 0.003 0.000 0.201 141 D C 2.064 178.253 176.300 -0.186 0.000 0.972 141 D CA 0.462 54.414 54.000 -0.080 0.000 0.835 141 D CB -0.163 40.663 40.800 0.043 0.000 0.966 141 D HN 0.359 nan 8.370 nan 0.000 0.476 142 I N 1.155 121.503 120.570 -0.370 0.000 2.163 142 I HA -0.275 3.896 4.170 0.003 0.000 0.243 142 I C 2.430 178.298 176.117 -0.415 0.000 1.085 142 I CA 1.092 62.115 61.300 -0.461 0.000 1.347 142 I CB -0.231 37.324 38.000 -0.742 0.000 1.044 142 I HN -0.070 nan 8.210 nan 0.000 0.408 143 A N 0.740 123.338 122.820 -0.371 0.000 1.940 143 A HA -0.193 4.129 4.320 0.003 0.000 0.219 143 A C 2.544 180.096 177.584 -0.053 0.000 1.176 143 A CA 1.904 53.800 52.037 -0.235 0.000 0.631 143 A CB -0.805 18.097 19.000 -0.163 0.000 0.814 143 A HN 0.453 nan 8.150 nan 0.000 0.446 144 A N -0.186 122.603 122.820 -0.051 0.000 1.902 144 A HA -0.156 4.166 4.320 0.003 0.000 0.217 144 A C 2.073 179.683 177.584 0.044 0.000 1.181 144 A CA 1.795 53.834 52.037 0.002 0.000 0.623 144 A CB -0.335 18.662 19.000 -0.005 0.000 0.818 144 A HN 0.375 nan 8.150 nan 0.000 0.443 145 K N -1.055 119.372 120.400 0.045 0.000 2.097 145 K HA -0.104 4.218 4.320 0.003 0.000 0.205 145 K C 1.779 178.509 176.600 0.216 0.000 1.050 145 K CA 1.144 57.491 56.287 0.100 0.000 0.938 145 K CB -0.638 31.911 32.500 0.082 0.000 0.718 145 K HN 0.592 nan 8.250 nan 0.000 0.442 146 Y N 1.805 122.111 120.300 0.011 0.000 2.181 146 Y HA -0.158 4.394 4.550 0.003 0.000 0.288 146 Y C 2.515 178.459 175.900 0.074 0.000 1.146 146 Y CA 0.957 59.106 58.100 0.082 0.000 1.164 146 Y CB -0.471 38.065 38.460 0.125 0.000 0.982 146 Y HN 0.082 nan 8.280 nan 0.000 0.515 147 K N 0.560 121.079 120.400 0.199 0.000 2.057 147 K HA -0.237 4.085 4.320 0.003 0.000 0.207 147 K C 2.148 178.793 176.600 0.075 0.000 1.049 147 K CA 1.666 58.016 56.287 0.105 0.000 0.931 147 K CB -0.196 32.343 32.500 0.064 0.000 0.714 147 K HN 0.378 nan 8.250 nan 0.000 0.440 148 E N 0.576 120.819 120.200 0.071 0.000 2.118 148 E HA -0.199 4.153 4.350 0.003 0.000 0.195 148 E C 1.712 178.335 176.600 0.039 0.000 0.992 148 E CA 1.170 57.598 56.400 0.046 0.000 0.804 148 E CB -0.020 29.705 29.700 0.041 0.000 0.741 148 E HN 0.383 nan 8.360 nan 0.000 0.458 149 L N -0.537 120.716 121.223 0.051 0.000 2.554 149 L HA 0.166 4.508 4.340 0.003 0.000 0.226 149 L C 1.430 178.327 176.870 0.044 0.000 1.137 149 L CA 0.369 55.225 54.840 0.028 0.000 0.863 149 L CB 0.073 42.127 42.059 -0.009 0.000 0.985 149 L HN 0.406 nan 8.230 nan 0.000 0.451 150 G N 0.621 109.455 108.800 0.056 0.000 2.198 150 G HA2 -0.348 3.614 3.960 0.003 0.000 0.260 150 G HA3 -0.348 3.614 3.960 0.003 0.000 0.260 150 G C 0.019 174.947 174.900 0.047 0.000 1.025 150 G CA -0.058 45.065 45.100 0.038 0.000 0.769 150 G HN 0.242 nan 8.290 nan 0.000 0.507 151 F N 0.627 120.515 119.950 -0.104 0.000 2.404 151 F HA 0.642 5.170 4.527 0.003 0.000 0.345 151 F C 0.980 176.710 175.800 -0.118 0.000 1.110 151 F CA -0.664 57.225 58.000 -0.185 0.000 1.130 151 F CB 1.257 40.003 39.000 -0.425 0.000 1.129 151 F HN 0.027 nan 8.300 nan 0.000 0.500 152 Q N 3.968 123.160 119.800 -1.012 0.000 2.644 152 Q HA 0.356 4.698 4.340 0.003 0.000 0.220 152 Q C 0.896 176.179 176.000 -1.194 0.000 0.866 152 Q CA 0.803 56.121 55.803 -0.807 0.000 0.915 152 Q CB 0.057 28.554 28.738 -0.401 0.000 1.191 152 Q HN 0.985 nan 8.270 nan 0.000 0.641 153 G N 0.000 108.048 108.800 -1.253 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 44.679 45.100 -0.701 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925