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 2cch_1_D DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLN 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 176.990 177.300 -0.517 0.000 1.155 176 P CA 0.000 62.471 63.100 -1.049 0.000 0.800 176 P CB 0.000 31.334 31.700 -0.609 0.000 0.726 177 D N 0.822 120.977 120.400 -0.409 0.000 2.133 177 D HA -0.179 4.462 4.640 0.001 0.000 0.195 177 D C 1.539 177.827 176.300 -0.019 0.000 0.997 177 D CA 1.791 55.716 54.000 -0.124 0.000 0.840 177 D CB -0.424 40.403 40.800 0.046 0.000 0.947 177 D HN 0.607 nan 8.370 nan 0.000 0.452 178 Y N -2.466 117.921 120.300 0.146 0.000 2.442 178 Y HA 0.367 4.917 4.550 0.001 0.000 0.250 178 Y C 1.603 177.614 175.900 0.185 0.000 1.113 178 Y CA -0.058 58.122 58.100 0.134 0.000 1.273 178 Y CB -0.569 37.945 38.460 0.091 0.000 1.138 178 Y HN -0.070 nan 8.280 nan 0.000 0.522 179 H N 1.363 120.280 119.070 -0.255 0.000 2.352 179 H HA -0.128 4.429 4.556 0.002 0.000 0.299 179 H C 2.049 177.399 175.328 0.036 0.000 1.097 179 H CA 2.002 57.997 56.048 -0.088 0.000 1.311 179 H CB -0.107 29.554 29.762 -0.168 0.000 1.377 179 H HN 0.615 nan 8.280 nan 0.000 0.504 180 E N 0.356 120.648 120.200 0.153 0.000 2.072 180 E HA -0.175 4.175 4.350 0.001 0.000 0.191 180 E C 1.326 178.037 176.600 0.184 0.000 0.985 180 E CA 1.182 57.670 56.400 0.146 0.000 0.801 180 E CB 0.129 29.880 29.700 0.085 0.000 0.750 180 E HN 0.379 nan 8.360 nan 0.000 0.452 181 D N 0.616 121.112 120.400 0.161 0.000 2.123 181 D HA -0.178 4.463 4.640 0.001 0.000 0.196 181 D C 2.017 178.431 176.300 0.189 0.000 0.992 181 D CA 1.052 55.148 54.000 0.160 0.000 0.833 181 D CB -0.193 40.691 40.800 0.141 0.000 0.954 181 D HN 0.330 nan 8.370 nan 0.000 0.455 182 I N 0.013 120.699 120.570 0.193 0.000 2.202 182 I HA -0.280 3.891 4.170 0.001 0.000 0.242 182 I C 2.379 178.593 176.117 0.161 0.000 1.091 182 I CA 1.039 62.443 61.300 0.174 0.000 1.368 182 I CB -0.224 37.846 38.000 0.117 0.000 1.058 182 I HN 0.055 nan 8.210 nan 0.000 0.410 183 H N 0.833 119.950 119.070 0.079 0.000 2.289 183 H HA -0.195 4.362 4.556 0.002 0.000 0.296 183 H C 2.240 177.657 175.328 0.149 0.000 1.091 183 H CA 2.544 58.646 56.048 0.089 0.000 1.274 183 H CB -0.282 29.552 29.762 0.120 0.000 1.364 183 H HN 0.143 nan 8.280 nan 0.000 0.490 184 T N -0.260 114.401 114.554 0.179 0.000 2.720 184 T HA -0.234 4.117 4.350 0.001 0.000 0.268 184 T C 1.603 176.372 174.700 0.116 0.000 1.037 184 T CA 1.629 63.805 62.100 0.126 0.000 1.144 184 T CB -0.674 68.293 68.868 0.165 0.000 0.864 184 T HN 0.437 nan 8.240 nan 0.000 0.444 185 Y N 1.504 121.818 120.300 0.023 0.000 2.200 185 Y HA 0.062 4.613 4.550 0.002 0.000 0.290 185 Y C 1.963 177.867 175.900 0.007 0.000 1.137 185 Y CA 0.749 58.860 58.100 0.018 0.000 1.163 185 Y CB -0.521 37.952 38.460 0.020 0.000 0.988 185 Y HN 0.137 nan 8.280 nan 0.000 0.518 186 L N -0.417 120.741 121.223 -0.109 0.000 2.093 186 L HA -0.199 4.141 4.340 0.001 0.000 0.208 186 L C 2.581 179.463 176.870 0.020 0.000 1.085 186 L CA 1.019 55.753 54.840 -0.177 0.000 0.755 186 L CB -0.474 41.382 42.059 -0.339 0.000 0.904 186 L HN 0.079 nan 8.230 nan 0.000 0.435 187 R N 0.133 120.657 120.500 0.039 0.000 2.120 187 R HA -0.182 4.159 4.340 0.001 0.000 0.234 187 R C 2.029 178.325 176.300 -0.007 0.000 1.123 187 R CA 1.236 57.365 56.100 0.048 0.000 0.975 187 R CB -0.360 29.905 30.300 -0.058 0.000 0.866 187 R HN 0.518 nan 8.270 nan 0.000 0.446 188 E N 0.114 120.278 120.200 -0.061 0.000 2.047 188 E HA -0.143 4.208 4.350 0.001 0.000 0.191 188 E C 1.692 178.217 176.600 -0.124 0.000 0.987 188 E CA 0.927 57.283 56.400 -0.072 0.000 0.799 188 E CB 0.141 29.810 29.700 -0.051 0.000 0.752 188 E HN 0.028 nan 8.360 nan 0.000 0.449 189 M N 1.171 120.616 119.600 -0.259 0.000 2.254 189 M HA -0.106 4.375 4.480 0.001 0.000 0.265 189 M C 2.095 178.344 176.300 -0.085 0.000 1.066 189 M CA 1.500 56.658 55.300 -0.236 0.000 1.123 189 M CB -0.973 31.375 32.600 -0.419 0.000 1.388 189 M HN 0.273 nan 8.290 nan 0.000 0.425 190 E N -0.078 120.112 120.200 -0.017 0.000 2.204 190 E HA -0.110 4.241 4.350 0.001 0.000 0.195 190 E C 1.820 178.433 176.600 0.023 0.000 0.990 190 E CA 1.275 57.702 56.400 0.045 0.000 0.821 190 E CB -0.591 29.184 29.700 0.126 0.000 0.750 190 E HN 0.255 nan 8.360 nan 0.000 0.477 191 V N 1.475 121.393 119.914 0.006 0.000 2.358 191 V HA -0.205 3.916 4.120 0.001 0.000 0.246 191 V C 2.208 178.304 176.094 0.003 0.000 1.047 191 V CA 2.068 64.372 62.300 0.007 0.000 1.035 191 V CB -0.379 31.448 31.823 0.007 0.000 0.658 191 V HN 0.254 nan 8.190 nan 0.000 0.452 192 K N -0.994 119.401 120.400 -0.009 0.000 2.167 192 K HA -0.085 4.235 4.320 0.001 0.000 0.203 192 K C 1.960 178.560 176.600 -0.001 0.000 1.052 192 K CA 1.395 57.678 56.287 -0.007 0.000 0.956 192 K CB -0.309 32.181 32.500 -0.017 0.000 0.735 192 K HN 0.484 nan 8.250 nan 0.000 0.451 193 C N 1.982 121.284 119.300 0.002 0.000 2.697 193 C HA 0.156 4.616 4.460 0.001 0.000 0.267 193 C C 0.726 175.734 174.990 0.030 0.000 1.278 193 C CA -0.632 58.395 59.018 0.015 0.000 1.708 193 C CB -1.078 26.672 27.740 0.017 0.000 1.860 193 C HN 0.176 nan 8.230 nan 0.000 0.589 194 K N 2.182 122.599 120.400 0.028 0.000 2.401 194 K HA 0.201 4.522 4.320 0.001 0.000 0.278 194 K C -1.994 174.629 176.600 0.039 0.000 1.018 194 K CA -0.829 55.481 56.287 0.039 0.000 0.981 194 K CB 0.697 33.216 32.500 0.031 0.000 0.933 194 K HN 0.285 nan 8.250 nan 0.000 0.477 195 P HA 0.080 nan 4.420 nan 0.000 0.275 195 P C -1.222 176.127 177.300 0.083 0.000 1.266 195 P CA -0.279 62.856 63.100 0.058 0.000 0.793 195 P CB 0.508 32.266 31.700 0.097 0.000 1.074 196 K N 0.429 120.890 120.400 0.102 0.000 2.349 196 K HA 0.136 4.457 4.320 0.001 0.000 0.289 196 K C 1.327 178.038 176.600 0.185 0.000 1.064 196 K CA -0.433 55.925 56.287 0.118 0.000 0.947 196 K CB 0.343 32.903 32.500 0.099 0.000 1.007 196 K HN 0.096 nan 8.250 nan 0.000 0.478 197 V N 2.608 122.569 119.914 0.079 0.000 2.324 197 V HA -0.242 3.879 4.120 0.001 0.000 0.250 197 V C 1.760 177.835 176.094 -0.032 0.000 1.060 197 V CA 2.362 64.674 62.300 0.020 0.000 1.042 197 V CB -0.434 31.363 31.823 -0.042 0.000 0.650 197 V HN 1.042 nan 8.190 nan 0.000 0.450 198 G N -1.410 107.379 108.800 -0.017 0.000 3.448 198 G HA2 0.019 3.980 3.960 0.001 0.000 0.261 198 G HA3 0.019 3.980 3.960 0.001 0.000 0.261 198 G C 0.949 175.817 174.900 -0.053 0.000 1.173 198 G CA 0.299 45.360 45.100 -0.064 0.000 0.835 198 G HN 0.701 nan 8.290 nan 0.000 0.534 199 Y N -0.896 119.395 120.300 -0.014 0.000 2.274 199 Y HA -0.024 4.519 4.550 -0.010 0.000 0.290 199 Y C 2.253 178.150 175.900 -0.006 0.000 1.145 199 Y CA 1.184 59.278 58.100 -0.011 0.000 1.203 199 Y CB -0.322 38.134 38.460 -0.007 0.000 0.984 199 Y HN 0.182 nan 8.280 nan 0.000 0.533 200 M N 1.159 120.473 119.600 -0.477 0.000 2.213 200 M HA -0.110 4.370 4.480 0.001 0.000 0.263 200 M C 2.122 178.376 176.300 -0.077 0.000 1.062 200 M CA 1.489 56.630 55.300 -0.266 0.000 1.105 200 M CB -0.545 31.831 32.600 -0.373 0.000 1.385 200 M HN 0.209 nan 8.290 nan 0.000 0.417 201 K N 0.159 120.511 120.400 -0.080 0.000 2.209 201 K HA -0.126 4.195 4.320 0.001 0.000 0.204 201 K C 1.224 177.820 176.600 -0.006 0.000 1.048 201 K CA 1.156 57.418 56.287 -0.041 0.000 0.940 201 K CB -0.009 32.464 32.500 -0.045 0.000 0.729 201 K HN 0.402 nan 8.250 nan 0.000 0.451 202 K N 0.435 120.847 120.400 0.020 0.000 2.404 202 K HA 0.066 4.387 4.320 0.001 0.000 0.194 202 K C 0.123 176.753 176.600 0.049 0.000 1.023 202 K CA -0.022 56.285 56.287 0.035 0.000 1.094 202 K CB 0.517 33.043 32.500 0.044 0.000 0.841 202 K HN 0.037 nan 8.250 nan 0.000 0.523 203 Q N 1.416 121.255 119.800 0.066 0.000 2.314 203 Q HA 0.090 4.431 4.340 0.001 0.000 0.257 203 Q C -1.762 174.263 176.000 0.041 0.000 0.975 203 Q CA -1.563 54.283 55.803 0.071 0.000 0.933 203 Q CB 1.237 30.043 28.738 0.114 0.000 1.195 203 Q HN 0.057 nan 8.270 nan 0.000 0.426 204 P HA -0.109 nan 4.420 nan 0.000 0.221 204 P C 0.364 177.677 177.300 0.022 0.000 1.150 204 P CA 1.143 64.255 63.100 0.021 0.000 0.800 204 P CB 0.626 32.336 31.700 0.017 0.000 0.787 205 D N -0.911 119.508 120.400 0.031 0.000 2.473 205 D HA 0.117 4.757 4.640 0.001 0.000 0.242 205 D C 0.824 177.145 176.300 0.035 0.000 1.106 205 D CA -0.137 53.881 54.000 0.030 0.000 0.854 205 D CB 0.393 41.212 40.800 0.031 0.000 1.192 205 D HN 0.165 nan 8.370 nan 0.000 0.503 206 I N -0.853 119.746 120.570 0.048 0.000 2.750 206 I HA 0.688 4.859 4.170 0.001 0.000 0.308 206 I C -0.236 175.908 176.117 0.045 0.000 1.016 206 I CA -0.674 60.660 61.300 0.055 0.000 1.098 206 I CB 2.132 40.182 38.000 0.083 0.000 1.279 206 I HN -0.130 nan 8.210 nan 0.000 0.454 207 T N -0.655 113.921 114.554 0.037 0.000 2.864 207 T HA 0.382 4.732 4.350 0.001 0.000 0.289 207 T C 0.522 175.230 174.700 0.014 0.000 1.082 207 T CA -0.825 61.283 62.100 0.013 0.000 1.009 207 T CB 1.400 70.272 68.868 0.006 0.000 1.234 207 T HN 0.623 nan 8.240 nan 0.000 0.526 208 N N 0.775 119.466 118.700 -0.015 0.000 2.149 208 N HA -0.134 4.606 4.740 0.001 0.000 0.188 208 N C 2.058 177.587 175.510 0.032 0.000 1.019 208 N CA 1.665 54.712 53.050 -0.005 0.000 0.857 208 N CB -0.697 37.772 38.487 -0.030 0.000 0.997 208 N HN 0.680 nan 8.380 nan 0.000 0.426 209 S N 0.655 116.369 115.700 0.025 0.000 2.370 209 S HA -0.082 4.389 4.470 0.001 0.000 0.226 209 S C 1.960 176.592 174.600 0.053 0.000 1.033 209 S CA 1.044 59.266 58.200 0.036 0.000 1.011 209 S CB -0.064 63.146 63.200 0.016 0.000 0.852 209 S HN 0.233 nan 8.310 nan 0.000 0.457 210 M N 0.545 120.174 119.600 0.048 0.000 2.175 210 M HA -0.010 4.471 4.480 0.001 0.000 0.264 210 M C 2.491 178.838 176.300 0.080 0.000 1.063 210 M CA 1.379 56.713 55.300 0.056 0.000 1.119 210 M CB -0.356 32.274 32.600 0.050 0.000 1.377 210 M HN 0.321 nan 8.290 nan 0.000 0.415 211 R N 0.830 121.383 120.500 0.088 0.000 2.081 211 R HA -0.140 4.201 4.340 0.001 0.000 0.235 211 R C 2.140 178.508 176.300 0.113 0.000 1.131 211 R CA 1.664 57.830 56.100 0.111 0.000 0.960 211 R CB -0.266 30.105 30.300 0.118 0.000 0.856 211 R HN 0.354 nan 8.270 nan 0.000 0.436 212 A N 1.255 124.140 122.820 0.108 0.000 1.883 212 A HA -0.161 4.159 4.320 0.001 0.000 0.217 212 A C 2.173 179.837 177.584 0.132 0.000 1.186 212 A CA 1.546 53.658 52.037 0.125 0.000 0.624 212 A CB -0.535 18.561 19.000 0.161 0.000 0.822 212 A HN 0.376 nan 8.150 nan 0.000 0.444 213 I N -0.886 119.757 120.570 0.122 0.000 2.208 213 I HA -0.255 3.916 4.170 0.001 0.000 0.245 213 I C 2.450 178.668 176.117 0.169 0.000 1.097 213 I CA 1.400 62.775 61.300 0.125 0.000 1.363 213 I CB -0.272 37.776 38.000 0.081 0.000 1.051 213 I HN 0.430 nan 8.210 nan 0.000 0.413 214 L N 0.262 121.582 121.223 0.163 0.000 2.017 214 L HA -0.145 4.196 4.340 0.001 0.000 0.208 214 L C 2.355 179.394 176.870 0.281 0.000 1.073 214 L CA 1.789 56.770 54.840 0.235 0.000 0.745 214 L CB -0.410 41.758 42.059 0.181 0.000 0.894 214 L HN -0.030 nan 8.230 nan 0.000 0.432 215 V N -0.249 119.772 119.914 0.177 0.000 2.358 215 V HA -0.278 3.843 4.120 0.001 0.000 0.246 215 V C 2.272 178.433 176.094 0.111 0.000 1.047 215 V CA 1.909 64.279 62.300 0.118 0.000 1.035 215 V CB -0.735 31.125 31.823 0.061 0.000 0.658 215 V HN 0.554 nan 8.190 nan 0.000 0.452 216 D N -1.230 119.249 120.400 0.132 0.000 2.149 216 D HA -0.273 4.368 4.640 0.001 0.000 0.198 216 D C 1.867 178.276 176.300 0.183 0.000 0.990 216 D CA 1.542 55.618 54.000 0.126 0.000 0.839 216 D CB -0.184 40.694 40.800 0.130 0.000 0.948 216 D HN 0.559 nan 8.370 nan 0.000 0.460 217 W N 0.805 122.141 121.300 0.060 0.000 2.358 217 W HA -0.080 4.581 4.660 0.002 0.000 0.303 217 W C 1.674 178.243 176.519 0.083 0.000 1.208 217 W CA 1.150 58.538 57.345 0.072 0.000 1.274 217 W CB -0.401 29.104 29.460 0.075 0.000 1.138 217 W HN 0.013 nan 8.180 nan 0.000 0.515 218 L N -0.107 121.096 121.223 -0.033 0.000 2.131 218 L HA -0.240 4.101 4.340 0.001 0.000 0.210 218 L C 2.271 179.047 176.870 -0.157 0.000 1.092 218 L CA 1.105 55.812 54.840 -0.223 0.000 0.759 218 L CB -1.218 40.816 42.059 -0.041 0.000 0.903 218 L HN -0.128 nan 8.230 nan 0.000 0.435 219 V N 0.082 119.959 119.914 -0.061 0.000 2.252 219 V HA -0.322 3.799 4.120 0.001 0.000 0.249 219 V C 2.381 178.450 176.094 -0.043 0.000 1.056 219 V CA 2.045 64.330 62.300 -0.025 0.000 1.022 219 V CB -0.535 31.300 31.823 0.020 0.000 0.641 219 V HN 0.490 nan 8.190 nan 0.000 0.445 220 E N -0.212 119.945 120.200 -0.070 0.000 2.077 220 E HA -0.182 4.169 4.350 0.001 0.000 0.193 220 E C 2.254 178.776 176.600 -0.130 0.000 0.989 220 E CA 1.537 57.894 56.400 -0.073 0.000 0.800 220 E CB -0.280 29.398 29.700 -0.037 0.000 0.746 220 E HN 0.463 nan 8.360 nan 0.000 0.452 221 V N 0.960 120.702 119.914 -0.288 0.000 2.332 221 V HA -0.230 3.890 4.120 0.001 0.000 0.248 221 V C 2.370 178.462 176.094 -0.003 0.000 1.055 221 V CA 2.050 64.225 62.300 -0.209 0.000 1.038 221 V CB -1.031 30.496 31.823 -0.493 0.000 0.651 221 V HN 0.431 nan 8.190 nan 0.000 0.450 222 G N -0.544 108.236 108.800 -0.033 0.000 2.418 222 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 222 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 222 G C 1.473 176.400 174.900 0.046 0.000 1.158 222 G CA 0.687 45.809 45.100 0.037 0.000 0.771 222 G HN 0.479 nan 8.290 nan 0.000 0.545 223 E N 0.554 120.761 120.200 0.011 0.000 2.058 223 E HA -0.141 4.210 4.350 0.001 0.000 0.194 223 E C 2.355 178.924 176.600 -0.051 0.000 0.997 223 E CA 1.373 57.771 56.400 -0.004 0.000 0.801 223 E CB -0.356 29.340 29.700 -0.006 0.000 0.746 223 E HN 0.509 nan 8.360 nan 0.000 0.450 224 E N 0.248 120.389 120.200 -0.099 0.000 2.085 224 E HA -0.186 4.165 4.350 0.001 0.000 0.194 224 E C 1.260 177.609 176.600 -0.418 0.000 0.994 224 E CA 1.304 57.538 56.400 -0.277 0.000 0.801 224 E CB -0.343 29.138 29.700 -0.366 0.000 0.743 224 E HN 0.365 nan 8.360 nan 0.000 0.453 225 Y N 0.144 120.396 120.300 -0.080 0.000 2.468 225 Y HA 0.307 4.858 4.550 0.001 0.000 0.268 225 Y C -0.050 175.831 175.900 -0.032 0.000 1.177 225 Y CA 0.025 58.079 58.100 -0.076 0.000 1.265 225 Y CB 0.229 38.620 38.460 -0.116 0.000 1.103 225 Y HN -0.126 nan 8.280 nan 0.000 0.522 226 K N 0.718 121.149 120.400 0.051 0.000 3.148 226 K HA -0.207 4.114 4.320 0.001 0.000 0.267 226 K C -0.744 175.906 176.600 0.084 0.000 0.996 226 K CA 0.224 56.538 56.287 0.045 0.000 0.737 226 K CB -1.929 30.582 32.500 0.017 0.000 1.308 226 K HN 0.361 nan 8.250 nan 0.000 0.470 227 L N 0.943 122.227 121.223 0.102 0.000 2.421 227 L HA 0.190 4.531 4.340 0.001 0.000 0.263 227 L C 1.227 178.158 176.870 0.101 0.000 1.122 227 L CA -0.979 53.926 54.840 0.109 0.000 0.804 227 L CB 0.593 42.721 42.059 0.116 0.000 1.150 227 L HN 0.131 nan 8.230 nan 0.000 0.457 228 Q N 1.227 121.088 119.800 0.102 0.000 2.395 228 Q HA 0.004 4.345 4.340 0.001 0.000 0.271 228 Q C 0.649 176.728 176.000 0.132 0.000 1.026 228 Q CA 0.031 55.900 55.803 0.110 0.000 0.900 228 Q CB 0.417 29.211 28.738 0.094 0.000 1.266 228 Q HN 0.462 nan 8.270 nan 0.000 0.430 229 N N 1.772 120.572 118.700 0.167 0.000 2.149 229 N HA -0.206 4.534 4.740 0.001 0.000 0.188 229 N C 1.411 177.080 175.510 0.264 0.000 1.019 229 N CA 1.151 54.337 53.050 0.226 0.000 0.857 229 N CB 0.029 38.679 38.487 0.271 0.000 0.997 229 N HN 0.559 nan 8.380 nan 0.000 0.426 230 E N 0.665 120.955 120.200 0.149 0.000 2.097 230 E HA -0.130 4.221 4.350 0.001 0.000 0.196 230 E C 1.552 178.220 176.600 0.114 0.000 1.000 230 E CA 1.656 58.116 56.400 0.099 0.000 0.804 230 E CB -0.519 29.213 29.700 0.054 0.000 0.740 230 E HN 0.283 nan 8.360 nan 0.000 0.454 231 T N 1.841 116.457 114.554 0.103 0.000 2.684 231 T HA -0.159 4.192 4.350 0.001 0.000 0.267 231 T C 1.644 176.353 174.700 0.016 0.000 1.036 231 T CA 1.289 63.431 62.100 0.068 0.000 1.148 231 T CB -0.390 68.532 68.868 0.090 0.000 0.863 231 T HN 0.174 nan 8.240 nan 0.000 0.436 232 L N 0.876 122.126 121.223 0.044 0.000 2.046 232 L HA -0.139 4.202 4.340 0.001 0.000 0.208 232 L C 2.145 178.962 176.870 -0.089 0.000 1.077 232 L CA 2.172 56.997 54.840 -0.024 0.000 0.747 232 L CB -1.241 40.805 42.059 -0.021 0.000 0.896 232 L HN 0.336 nan 8.230 nan 0.000 0.432 233 H N -0.077 118.953 119.070 -0.067 0.000 2.319 233 H HA -0.165 4.392 4.556 0.002 0.000 0.299 233 H C 2.370 177.589 175.328 -0.182 0.000 1.092 233 H CA 2.270 58.266 56.048 -0.088 0.000 1.302 233 H CB -0.236 29.494 29.762 -0.053 0.000 1.373 233 H HN 0.283 nan 8.280 nan 0.000 0.497 234 L N -0.310 120.828 121.223 -0.141 0.000 2.012 234 L HA -0.238 4.103 4.340 0.001 0.000 0.210 234 L C 2.778 179.115 176.870 -0.888 0.000 1.073 234 L CA 1.040 55.574 54.840 -0.510 0.000 0.748 234 L CB -0.647 41.128 42.059 -0.474 0.000 0.891 234 L HN 0.365 nan 8.230 nan 0.000 0.431 235 A N -0.330 122.160 122.820 -0.550 0.000 1.917 235 A HA -0.192 4.129 4.320 0.001 0.000 0.219 235 A C 2.319 179.767 177.584 -0.228 0.000 1.182 235 A CA 2.164 53.977 52.037 -0.374 0.000 0.633 235 A CB -0.934 17.980 19.000 -0.144 0.000 0.819 235 A HN 0.233 nan 8.150 nan 0.000 0.448 236 V N 1.212 121.022 119.914 -0.173 0.000 2.358 236 V HA -0.264 3.856 4.120 0.001 0.000 0.246 236 V C 2.537 178.608 176.094 -0.038 0.000 1.047 236 V CA 2.027 64.284 62.300 -0.071 0.000 1.035 236 V CB -1.022 30.755 31.823 -0.077 0.000 0.658 236 V HN 0.791 nan 8.190 nan 0.000 0.452 237 N N 0.036 118.679 118.700 -0.096 0.000 2.061 237 N HA -0.249 4.492 4.740 0.001 0.000 0.193 237 N C 1.968 177.546 175.510 0.113 0.000 1.030 237 N CA 2.116 55.160 53.050 -0.009 0.000 0.856 237 N CB -0.233 38.230 38.487 -0.040 0.000 1.023 237 N HN 0.485 nan 8.380 nan 0.000 0.424 238 Y N 1.319 121.604 120.300 -0.025 0.000 2.181 238 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 238 Y C 2.581 178.479 175.900 -0.004 0.000 1.146 238 Y CA 0.262 58.340 58.100 -0.036 0.000 1.164 238 Y CB -0.933 37.480 38.460 -0.077 0.000 0.982 238 Y HN 0.055 nan 8.280 nan 0.000 0.515 239 I N 0.041 120.698 120.570 0.145 0.000 2.127 239 I HA -0.309 3.862 4.170 0.001 0.000 0.241 239 I C 2.059 178.228 176.117 0.087 0.000 1.075 239 I CA 1.706 63.068 61.300 0.103 0.000 1.334 239 I CB -0.366 37.682 38.000 0.080 0.000 1.040 239 I HN 0.112 nan 8.210 nan 0.000 0.405 240 D N 0.574 121.016 120.400 0.071 0.000 2.144 240 D HA -0.143 4.498 4.640 0.001 0.000 0.199 240 D C 2.367 178.564 176.300 -0.171 0.000 0.984 240 D CA 1.172 55.168 54.000 -0.006 0.000 0.834 240 D CB -0.190 40.703 40.800 0.157 0.000 0.955 240 D HN 0.301 nan 8.370 nan 0.000 0.465 241 R N -0.383 120.103 120.500 -0.023 0.000 2.075 241 R HA -0.086 4.255 4.340 0.001 0.000 0.232 241 R C 2.273 178.531 176.300 -0.070 0.000 1.126 241 R CA 0.694 56.767 56.100 -0.043 0.000 0.963 241 R CB -0.435 29.883 30.300 0.031 0.000 0.858 241 R HN 0.148 nan 8.270 nan 0.000 0.435 242 F N 1.331 121.198 119.950 -0.138 0.000 2.102 242 F HA -0.148 4.383 4.527 0.007 0.000 0.298 242 F C 1.780 177.463 175.800 -0.195 0.000 1.105 242 F CA 1.488 59.406 58.000 -0.137 0.000 1.239 242 F CB -0.075 38.870 39.000 -0.092 0.000 0.991 242 F HN -0.094 nan 8.300 nan 0.000 0.474 243 L N -0.831 120.326 121.223 -0.110 0.000 2.376 243 L HA -0.151 4.190 4.340 0.001 0.000 0.219 243 L C 2.317 178.832 176.870 -0.592 0.000 1.133 243 L CA 0.758 55.423 54.840 -0.292 0.000 0.816 243 L CB -0.777 41.144 42.059 -0.229 0.000 0.933 243 L HN 0.068 nan 8.230 nan 0.000 0.449 244 S N -0.310 114.971 115.700 -0.698 0.000 2.419 244 S HA -0.125 4.346 4.470 0.001 0.000 0.233 244 S C 1.925 176.388 174.600 -0.228 0.000 1.016 244 S CA 1.590 59.524 58.200 -0.443 0.000 0.974 244 S CB -0.037 63.000 63.200 -0.272 0.000 0.786 244 S HN 0.645 nan 8.310 nan 0.000 0.492 245 S N -0.959 114.572 115.700 -0.281 0.000 2.666 245 S HA 0.408 4.879 4.470 0.001 0.000 0.239 245 S C 0.162 174.589 174.600 -0.289 0.000 1.031 245 S CA -0.472 57.584 58.200 -0.239 0.000 1.015 245 S CB 0.278 63.347 63.200 -0.217 0.000 0.981 245 S HN 0.108 nan 8.310 nan 0.000 0.547 246 M N 2.538 121.909 119.600 -0.381 0.000 2.204 246 M HA 0.442 4.923 4.480 0.001 0.000 0.293 246 M C -0.408 175.784 176.300 -0.180 0.000 0.994 246 M CA -0.356 54.718 55.300 -0.375 0.000 0.925 246 M CB 1.472 33.596 32.600 -0.794 0.000 1.577 246 M HN 0.215 nan 8.290 nan 0.000 0.439 247 S N 2.861 118.507 115.700 -0.090 0.000 2.533 247 S HA 0.491 4.962 4.470 0.001 0.000 0.282 247 S C -0.541 174.071 174.600 0.020 0.000 1.304 247 S CA -0.261 57.929 58.200 -0.016 0.000 1.063 247 S CB 0.182 63.377 63.200 -0.009 0.000 0.881 247 S HN 0.521 nan 8.310 nan 0.000 0.493 248 V N 6.732 126.682 119.914 0.060 0.000 2.577 248 V HA 0.388 4.508 4.120 0.001 0.000 0.303 248 V C -0.002 176.134 176.094 0.071 0.000 1.042 248 V CA -0.835 61.518 62.300 0.088 0.000 0.872 248 V CB 1.757 33.666 31.823 0.142 0.000 0.998 248 V HN 0.870 nan 8.190 nan 0.000 0.423 249 L N 4.740 125.999 121.223 0.060 0.000 2.452 249 L HA 0.349 4.690 4.340 0.001 0.000 0.267 249 L C 2.038 178.943 176.870 0.058 0.000 1.188 249 L CA -0.277 54.594 54.840 0.051 0.000 0.821 249 L CB 0.662 42.748 42.059 0.044 0.000 1.102 249 L HN 0.832 nan 8.230 nan 0.000 0.470 250 R N 1.744 122.274 120.500 0.049 0.000 2.117 250 R HA -0.146 4.195 4.340 0.001 0.000 0.243 250 R C 1.549 177.882 176.300 0.055 0.000 1.143 250 R CA 1.611 57.740 56.100 0.048 0.000 0.968 250 R CB -0.830 29.490 30.300 0.033 0.000 0.863 250 R HN 0.830 nan 8.270 nan 0.000 0.444 251 G N 0.805 109.641 108.800 0.059 0.000 2.559 251 G HA2 -0.125 3.836 3.960 0.001 0.000 0.216 251 G HA3 -0.125 3.836 3.960 0.001 0.000 0.216 251 G C 1.179 176.183 174.900 0.172 0.000 1.126 251 G CA 0.140 45.291 45.100 0.085 0.000 0.778 251 G HN 0.176 nan 8.290 nan 0.000 0.543 252 K N -0.327 120.144 120.400 0.119 0.000 2.353 252 K HA 0.247 4.567 4.320 0.001 0.000 0.195 252 K C 1.943 178.548 176.600 0.009 0.000 1.031 252 K CA -0.380 55.946 56.287 0.066 0.000 1.079 252 K CB 0.171 32.689 32.500 0.030 0.000 0.857 252 K HN 0.285 nan 8.250 nan 0.000 0.535 253 L N 2.122 123.379 121.223 0.056 0.000 2.042 253 L HA -0.180 4.161 4.340 0.001 0.000 0.210 253 L C 2.391 179.281 176.870 0.033 0.000 1.076 253 L CA 1.950 56.819 54.840 0.049 0.000 0.749 253 L CB -0.441 41.659 42.059 0.068 0.000 0.893 253 L HN 0.228 nan 8.230 nan 0.000 0.432 254 Q N -1.359 118.477 119.800 0.061 0.000 2.170 254 Q HA -0.225 4.116 4.340 0.001 0.000 0.203 254 Q C 2.197 178.210 176.000 0.021 0.000 0.976 254 Q CA 1.646 57.491 55.803 0.069 0.000 0.858 254 Q CB -0.176 28.593 28.738 0.051 0.000 0.907 254 Q HN 0.509 nan 8.270 nan 0.000 0.433 255 L N -0.196 120.838 121.223 -0.316 0.000 2.017 255 L HA -0.142 4.198 4.340 0.001 0.000 0.208 255 L C 2.119 178.794 176.870 -0.325 0.000 1.073 255 L CA 1.416 55.856 54.840 -0.667 0.000 0.745 255 L CB -0.646 40.728 42.059 -1.142 0.000 0.894 255 L HN 0.076 nan 8.230 nan 0.000 0.432 256 V N 0.135 119.894 119.914 -0.258 0.000 2.287 256 V HA -0.266 3.855 4.120 0.001 0.000 0.248 256 V C 2.607 178.601 176.094 -0.168 0.000 1.053 256 V CA 1.942 64.066 62.300 -0.292 0.000 1.027 256 V CB -1.724 29.949 31.823 -0.250 0.000 0.646 256 V HN 0.631 nan 8.190 nan 0.000 0.447 257 G N -0.853 107.935 108.800 -0.020 0.000 2.422 257 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 257 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 257 G C 1.687 176.661 174.900 0.124 0.000 1.146 257 G CA 1.472 46.629 45.100 0.095 0.000 0.769 257 G HN 0.478 nan 8.290 nan 0.000 0.547 258 T N 1.646 116.296 114.554 0.160 0.000 2.737 258 T HA 0.029 4.380 4.350 0.001 0.000 0.265 258 T C 2.848 177.506 174.700 -0.070 0.000 1.038 258 T CA 1.517 63.731 62.100 0.191 0.000 1.144 258 T CB -0.408 68.631 68.868 0.286 0.000 0.866 258 T HN 0.356 nan 8.240 nan 0.000 0.434 259 A N 1.497 124.231 122.820 -0.142 0.000 1.908 259 A HA 0.105 4.425 4.320 0.001 0.000 0.218 259 A C 2.637 180.103 177.584 -0.198 0.000 1.181 259 A CA 1.928 53.831 52.037 -0.224 0.000 0.627 259 A CB -1.126 17.728 19.000 -0.244 0.000 0.818 259 A HN 0.510 nan 8.150 nan 0.000 0.445 260 A N -1.196 121.548 122.820 -0.126 0.000 1.902 260 A HA -0.132 4.189 4.320 0.001 0.000 0.217 260 A C 2.173 179.762 177.584 0.009 0.000 1.181 260 A CA 2.240 54.278 52.037 0.002 0.000 0.623 260 A CB -0.460 18.559 19.000 0.031 0.000 0.818 260 A HN 0.522 nan 8.150 nan 0.000 0.443 261 M N -0.897 118.672 119.600 -0.052 0.000 2.175 261 M HA -0.022 4.459 4.480 0.001 0.000 0.264 261 M C 1.829 178.020 176.300 -0.181 0.000 1.063 261 M CA 1.298 56.578 55.300 -0.035 0.000 1.119 261 M CB -0.531 32.123 32.600 0.089 0.000 1.377 261 M HN 0.384 nan 8.290 nan 0.000 0.415 262 L N -0.221 120.650 121.223 -0.586 0.000 2.017 262 L HA -0.149 4.191 4.340 0.001 0.000 0.208 262 L C 2.026 178.735 176.870 -0.268 0.000 1.073 262 L CA 1.940 56.280 54.840 -0.834 0.000 0.745 262 L CB -0.910 40.572 42.059 -0.962 0.000 0.894 262 L HN 0.390 nan 8.230 nan 0.000 0.432 263 L N -0.530 120.605 121.223 -0.147 0.000 2.012 263 L HA -0.213 4.127 4.340 0.001 0.000 0.210 263 L C 2.687 179.668 176.870 0.184 0.000 1.073 263 L CA 1.348 56.191 54.840 0.005 0.000 0.748 263 L CB -0.926 41.112 42.059 -0.035 0.000 0.891 263 L HN 0.417 nan 8.230 nan 0.000 0.431 264 A N -0.784 122.178 122.820 0.236 0.000 1.902 264 A HA -0.202 4.119 4.320 0.001 0.000 0.217 264 A C 2.492 180.190 177.584 0.190 0.000 1.181 264 A CA 2.119 54.286 52.037 0.217 0.000 0.623 264 A CB -0.616 18.365 19.000 -0.032 0.000 0.818 264 A HN 0.397 nan 8.150 nan 0.000 0.443 265 S N -0.206 115.568 115.700 0.125 0.000 2.356 265 S HA -0.159 4.312 4.470 0.001 0.000 0.223 265 S C 1.944 176.619 174.600 0.126 0.000 1.032 265 S CA 1.666 59.948 58.200 0.137 0.000 1.005 265 S CB -0.250 63.061 63.200 0.185 0.000 0.867 265 S HN 0.631 nan 8.310 nan 0.000 0.449 266 K N 0.118 120.582 120.400 0.107 0.000 2.097 266 K HA -0.072 4.249 4.320 0.001 0.000 0.206 266 K C 1.845 178.513 176.600 0.114 0.000 1.049 266 K CA 1.299 57.640 56.287 0.090 0.000 0.933 266 K CB -0.263 32.274 32.500 0.062 0.000 0.717 266 K HN 0.332 nan 8.250 nan 0.000 0.442 267 F N 1.609 121.588 119.950 0.049 0.000 2.113 267 F HA -0.175 4.354 4.527 0.003 0.000 0.297 267 F C 2.258 178.082 175.800 0.039 0.000 1.103 267 F CA 1.599 59.634 58.000 0.058 0.000 1.248 267 F CB 0.191 39.260 39.000 0.115 0.000 0.999 267 F HN -0.070 nan 8.300 nan 0.000 0.475 268 E N -0.102 120.211 120.200 0.188 0.000 2.340 268 E HA 0.052 4.403 4.350 0.001 0.000 0.198 268 E C 0.204 176.816 176.600 0.019 0.000 0.961 268 E CA 0.169 56.637 56.400 0.113 0.000 0.905 268 E CB -0.003 29.835 29.700 0.230 0.000 0.884 268 E HN 0.226 nan 8.360 nan 0.000 0.491 269 E N 0.247 120.465 120.200 0.031 0.000 2.283 269 E HA 0.158 4.509 4.350 0.001 0.000 0.271 269 E C 1.205 177.761 176.600 -0.073 0.000 1.031 269 E CA -0.264 56.142 56.400 0.010 0.000 0.868 269 E CB 1.315 31.055 29.700 0.067 0.000 1.094 269 E HN 0.150 nan 8.360 nan 0.000 0.401 270 I N 0.621 121.105 120.570 -0.144 0.000 2.202 270 I HA -0.226 3.944 4.170 0.001 0.000 0.242 270 I C 0.282 176.114 176.117 -0.474 0.000 1.091 270 I CA 1.261 62.335 61.300 -0.376 0.000 1.368 270 I CB 0.031 37.702 38.000 -0.549 0.000 1.058 270 I HN 0.366 nan 8.210 nan 0.000 0.410 271 Y N 1.857 122.174 120.300 0.028 0.000 2.805 271 Y HA 0.364 4.914 4.550 0.001 0.000 0.339 271 Y C -2.222 173.710 175.900 0.053 0.000 1.012 271 Y CA -3.370 54.751 58.100 0.035 0.000 1.262 271 Y CB -0.349 38.129 38.460 0.031 0.000 1.100 271 Y HN -0.010 nan 8.280 nan 0.000 0.559 272 P HA 0.146 nan 4.420 nan 0.000 0.269 272 P C -2.530 174.871 177.300 0.167 0.000 1.209 272 P CA -1.216 61.982 63.100 0.163 0.000 0.776 272 P CB 0.556 32.337 31.700 0.136 0.000 0.876 273 P HA 0.067 nan 4.420 nan 0.000 0.269 273 P C 0.187 177.578 177.300 0.151 0.000 1.209 273 P CA -0.018 63.090 63.100 0.014 0.000 0.776 273 P CB 0.325 31.733 31.700 -0.487 0.000 0.876 274 E N 0.933 121.185 120.200 0.087 0.000 2.392 274 E HA 0.050 4.401 4.350 0.001 0.000 0.256 274 E C 0.364 177.090 176.600 0.210 0.000 1.145 274 E CA -0.777 55.701 56.400 0.130 0.000 0.929 274 E CB 0.374 30.124 29.700 0.082 0.000 0.998 274 E HN 0.056 nan 8.360 nan 0.000 0.442 275 V N 1.894 121.930 119.914 0.204 0.000 2.407 275 V HA -0.288 3.833 4.120 0.001 0.000 0.248 275 V C 2.374 178.610 176.094 0.237 0.000 1.055 275 V CA 2.331 64.781 62.300 0.251 0.000 1.049 275 V CB -1.099 30.802 31.823 0.130 0.000 0.662 275 V HN 0.851 nan 8.190 nan 0.000 0.455 276 A N -0.407 122.506 122.820 0.155 0.000 1.978 276 A HA -0.221 4.100 4.320 0.001 0.000 0.220 276 A C 2.207 179.878 177.584 0.145 0.000 1.170 276 A CA 1.687 53.807 52.037 0.138 0.000 0.636 276 A CB -0.365 18.695 19.000 0.100 0.000 0.810 276 A HN 0.528 nan 8.150 nan 0.000 0.448 277 E N -0.592 119.644 120.200 0.061 0.000 2.072 277 E HA -0.146 4.205 4.350 0.001 0.000 0.191 277 E C 1.643 178.189 176.600 -0.090 0.000 0.985 277 E CA 0.997 57.360 56.400 -0.060 0.000 0.801 277 E CB -0.463 29.030 29.700 -0.346 0.000 0.750 277 E HN 0.729 nan 8.360 nan 0.000 0.452 278 F N 0.433 120.398 119.950 0.026 0.000 2.293 278 F HA -0.139 4.389 4.527 0.002 0.000 0.300 278 F C 2.412 178.320 175.800 0.181 0.000 1.086 278 F CA 0.505 58.550 58.000 0.075 0.000 1.375 278 F CB -0.501 38.514 39.000 0.026 0.000 1.045 278 F HN -0.141 nan 8.300 nan 0.000 0.516 279 V N -0.739 119.364 119.914 0.315 0.000 2.270 279 V HA -0.323 3.797 4.120 0.001 0.000 0.245 279 V C 2.118 178.354 176.094 0.237 0.000 1.043 279 V CA 1.907 64.361 62.300 0.258 0.000 1.014 279 V CB -0.972 30.972 31.823 0.201 0.000 0.645 279 V HN 0.412 nan 8.190 nan 0.000 0.447 280 Y N 0.424 120.801 120.300 0.128 0.000 2.151 280 Y HA -0.298 4.253 4.550 0.002 0.000 0.284 280 Y C 2.154 178.148 175.900 0.157 0.000 1.166 280 Y CA 2.153 60.323 58.100 0.117 0.000 1.163 280 Y CB -0.201 38.322 38.460 0.104 0.000 0.974 280 Y HN 0.232 nan 8.280 nan 0.000 0.511 281 I N 0.425 121.208 120.570 0.354 0.000 2.830 281 I HA -0.157 4.013 4.170 0.001 0.000 0.263 281 I C 2.157 178.501 176.117 0.378 0.000 1.230 281 I CA 1.769 63.301 61.300 0.387 0.000 1.480 281 I CB -0.516 37.753 38.000 0.449 0.000 1.095 281 I HN 0.515 nan 8.210 nan 0.000 0.455 282 T N -3.372 111.339 114.554 0.262 0.000 3.107 282 T HA 0.082 4.433 4.350 0.001 0.000 0.249 282 T C 0.937 175.598 174.700 -0.065 0.000 1.096 282 T CA 0.390 62.560 62.100 0.116 0.000 1.012 282 T CB -0.363 68.600 68.868 0.158 0.000 0.977 282 T HN 0.321 nan 8.240 nan 0.000 0.527 283 D N 1.909 122.240 120.400 -0.116 0.000 2.723 283 D HA -0.191 4.450 4.640 0.001 0.000 0.236 283 D C -0.323 175.902 176.300 -0.125 0.000 1.138 283 D CA 1.071 54.965 54.000 -0.175 0.000 0.676 283 D CB -2.342 38.364 40.800 -0.157 0.000 1.069 283 D HN 0.727 nan 8.370 nan 0.000 0.430 284 D N -2.167 118.190 120.400 -0.072 0.000 2.751 284 D HA -0.218 4.423 4.640 0.001 0.000 0.233 284 D C 1.081 177.310 176.300 -0.119 0.000 1.149 284 D CA 1.301 55.277 54.000 -0.041 0.000 0.682 284 D CB -1.079 39.707 40.800 -0.023 0.000 1.068 284 D HN 0.463 nan 8.370 nan 0.000 0.429 285 T N -1.413 112.999 114.554 -0.237 0.000 2.833 285 T HA -0.137 4.214 4.350 0.001 0.000 0.269 285 T C 0.538 174.856 174.700 -0.637 0.000 1.054 285 T CA 1.224 63.014 62.100 -0.518 0.000 1.135 285 T CB -0.002 68.396 68.868 -0.783 0.000 0.869 285 T HN 0.335 nan 8.240 nan 0.000 0.466 286 Y N 0.517 120.824 120.300 0.011 0.000 2.562 286 Y HA 0.488 5.038 4.550 0.000 0.000 0.343 286 Y C 0.678 176.598 175.900 0.033 0.000 1.025 286 Y CA -1.902 56.210 58.100 0.020 0.000 1.082 286 Y CB 0.776 39.251 38.460 0.025 0.000 1.264 286 Y HN -0.123 nan 8.280 nan 0.000 0.478 287 T N -2.457 112.212 114.554 0.193 0.000 2.874 287 T HA 0.218 4.569 4.350 0.001 0.000 0.281 287 T C 1.136 175.913 174.700 0.127 0.000 0.994 287 T CA -0.751 61.425 62.100 0.125 0.000 1.015 287 T CB 1.338 70.258 68.868 0.087 0.000 1.028 287 T HN 0.810 nan 8.240 nan 0.000 0.523 288 K N 0.691 121.154 120.400 0.105 0.000 2.044 288 K HA -0.247 4.073 4.320 0.001 0.000 0.210 288 K C 2.234 178.874 176.600 0.067 0.000 1.049 288 K CA 1.955 58.297 56.287 0.092 0.000 0.927 288 K CB -0.267 32.282 32.500 0.082 0.000 0.713 288 K HN 0.686 nan 8.250 nan 0.000 0.443 289 K N 0.728 121.163 120.400 0.058 0.000 2.032 289 K HA -0.208 4.112 4.320 0.001 0.000 0.209 289 K C 2.150 178.767 176.600 0.029 0.000 1.048 289 K CA 1.974 58.285 56.287 0.040 0.000 0.927 289 K CB -0.029 32.492 32.500 0.036 0.000 0.712 289 K HN 0.282 nan 8.250 nan 0.000 0.441 290 Q N -0.349 119.476 119.800 0.042 0.000 2.084 290 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 290 Q C 2.111 178.094 176.000 -0.029 0.000 0.978 290 Q CA 1.728 57.542 55.803 0.018 0.000 0.844 290 Q CB -0.044 28.733 28.738 0.066 0.000 0.898 290 Q HN 0.155 nan 8.270 nan 0.000 0.426 291 V N 0.726 120.640 119.914 -0.000 0.000 2.343 291 V HA -0.248 3.873 4.120 0.001 0.000 0.247 291 V C 2.080 178.145 176.094 -0.049 0.000 1.051 291 V CA 1.338 63.618 62.300 -0.034 0.000 1.036 291 V CB -0.397 31.445 31.823 0.032 0.000 0.654 291 V HN 0.286 nan 8.190 nan 0.000 0.451 292 L N -0.455 120.761 121.223 -0.012 0.000 2.109 292 L HA -0.040 4.301 4.340 0.001 0.000 0.207 292 L C 2.517 179.390 176.870 0.004 0.000 1.086 292 L CA 1.659 56.496 54.840 -0.005 0.000 0.760 292 L CB -1.056 41.015 42.059 0.020 0.000 0.910 292 L HN 0.243 nan 8.230 nan 0.000 0.437 293 R N -1.572 118.923 120.500 -0.007 0.000 2.092 293 R HA -0.179 4.162 4.340 0.001 0.000 0.231 293 R C 2.138 178.418 176.300 -0.032 0.000 1.119 293 R CA 1.465 57.553 56.100 -0.020 0.000 0.970 293 R CB -0.390 29.886 30.300 -0.041 0.000 0.864 293 R HN 0.219 nan 8.270 nan 0.000 0.440 294 M N 1.294 120.849 119.600 -0.074 0.000 2.132 294 M HA -0.153 4.328 4.480 0.001 0.000 0.263 294 M C 1.966 178.182 176.300 -0.140 0.000 1.065 294 M CA 1.680 56.902 55.300 -0.130 0.000 1.122 294 M CB -0.237 32.238 32.600 -0.209 0.000 1.365 294 M HN 0.067 nan 8.290 nan 0.000 0.411 295 E N -1.250 118.879 120.200 -0.118 0.000 2.049 295 E HA -0.339 4.012 4.350 0.001 0.000 0.198 295 E C 2.072 178.617 176.600 -0.091 0.000 1.007 295 E CA 1.999 58.321 56.400 -0.131 0.000 0.809 295 E CB -0.456 29.177 29.700 -0.111 0.000 0.749 295 E HN 0.810 nan 8.360 nan 0.000 0.450 296 H N -0.510 118.487 119.070 -0.122 0.000 2.319 296 H HA -0.183 4.373 4.556 0.001 0.000 0.297 296 H C 2.250 177.514 175.328 -0.107 0.000 1.097 296 H CA 1.636 57.624 56.048 -0.100 0.000 1.285 296 H CB -0.042 29.697 29.762 -0.039 0.000 1.368 296 H HN 0.237 nan 8.280 nan 0.000 0.495 297 L N 0.210 121.520 121.223 0.145 0.000 2.046 297 L HA -0.126 4.215 4.340 0.001 0.000 0.208 297 L C 2.330 179.283 176.870 0.137 0.000 1.077 297 L CA 1.177 56.101 54.840 0.140 0.000 0.747 297 L CB -0.610 41.520 42.059 0.117 0.000 0.896 297 L HN 0.248 nan 8.230 nan 0.000 0.432 298 V N -0.449 119.449 119.914 -0.028 0.000 2.295 298 V HA -0.312 3.809 4.120 0.001 0.000 0.246 298 V C 2.586 178.587 176.094 -0.155 0.000 1.049 298 V CA 1.996 64.243 62.300 -0.087 0.000 1.024 298 V CB -0.552 31.076 31.823 -0.324 0.000 0.648 298 V HN 0.420 nan 8.190 nan 0.000 0.447 299 L N -0.214 120.814 121.223 -0.325 0.000 2.042 299 L HA -0.255 4.086 4.340 0.001 0.000 0.210 299 L C 2.609 179.155 176.870 -0.539 0.000 1.076 299 L CA 2.108 56.554 54.840 -0.656 0.000 0.749 299 L CB -0.576 40.870 42.059 -1.020 0.000 0.893 299 L HN 0.334 nan 8.230 nan 0.000 0.432 300 K N -0.066 120.188 120.400 -0.245 0.000 2.002 300 K HA -0.166 4.155 4.320 0.001 0.000 0.209 300 K C 2.001 178.590 176.600 -0.018 0.000 1.048 300 K CA 1.575 57.837 56.287 -0.042 0.000 0.930 300 K CB -0.037 32.521 32.500 0.097 0.000 0.714 300 K HN 0.059 nan 8.250 nan 0.000 0.438 301 V N 1.677 121.596 119.914 0.009 0.000 2.407 301 V HA -0.211 3.910 4.120 0.001 0.000 0.248 301 V C 2.028 178.102 176.094 -0.034 0.000 1.055 301 V CA 1.485 63.777 62.300 -0.012 0.000 1.049 301 V CB -0.289 31.528 31.823 -0.010 0.000 0.662 301 V HN 0.348 nan 8.190 nan 0.000 0.455 302 L N 0.832 122.023 121.223 -0.054 0.000 2.612 302 L HA 0.070 4.411 4.340 0.001 0.000 0.230 302 L C 1.309 178.137 176.870 -0.071 0.000 1.140 302 L CA 0.727 55.514 54.840 -0.089 0.000 0.896 302 L CB -1.112 40.838 42.059 -0.182 0.000 1.065 302 L HN 0.679 nan 8.230 nan 0.000 0.447 303 T N -3.497 111.041 114.554 -0.027 0.000 3.760 303 T HA -0.333 4.018 4.350 0.001 0.000 0.366 303 T C 0.423 175.249 174.700 0.210 0.000 0.761 303 T CA 0.699 62.859 62.100 0.100 0.000 1.887 303 T CB -2.745 66.171 68.868 0.080 0.000 1.811 303 T HN 0.401 nan 8.240 nan 0.000 0.749 304 F N -1.332 118.565 119.950 -0.089 0.000 3.048 304 F HA -0.171 4.357 4.527 0.003 0.000 0.287 304 F C 0.601 176.337 175.800 -0.106 0.000 0.796 304 F CA 1.185 59.124 58.000 -0.102 0.000 1.111 304 F CB -1.450 37.510 39.000 -0.067 0.000 1.320 304 F HN 0.483 nan 8.300 nan 0.000 0.430 305 D N 1.837 122.233 120.400 -0.008 0.000 2.522 305 D HA 0.299 4.940 4.640 0.001 0.000 0.218 305 D C 1.174 177.388 176.300 -0.144 0.000 1.149 305 D CA -0.019 53.964 54.000 -0.029 0.000 0.981 305 D CB 0.352 41.148 40.800 -0.006 0.000 1.041 305 D HN 0.337 nan 8.370 nan 0.000 0.518 306 L N 0.261 121.364 121.223 -0.199 0.000 2.616 306 L HA 0.199 4.540 4.340 0.001 0.000 0.229 306 L C 1.323 177.895 176.870 -0.497 0.000 1.110 306 L CA 0.058 54.644 54.840 -0.423 0.000 0.884 306 L CB 0.353 42.105 42.059 -0.511 0.000 1.115 306 L HN 0.143 nan 8.230 nan 0.000 0.481 307 A N 1.291 123.922 122.820 -0.315 0.000 3.118 307 A HA 0.569 4.890 4.320 0.001 0.000 0.256 307 A C 0.730 178.274 177.584 -0.067 0.000 1.667 307 A CA -0.192 51.714 52.037 -0.219 0.000 1.338 307 A CB -0.613 18.488 19.000 0.170 0.000 1.127 307 A HN 0.201 nan 8.150 nan 0.000 0.634 308 A N 1.676 124.451 122.820 -0.076 0.000 2.354 308 A HA 0.648 4.969 4.320 0.001 0.000 0.269 308 A C -2.563 175.009 177.584 -0.019 0.000 1.109 308 A CA -1.469 50.561 52.037 -0.012 0.000 0.800 308 A CB -0.009 19.018 19.000 0.046 0.000 1.045 308 A HN 0.416 nan 8.150 nan 0.000 0.489 309 P HA 0.291 nan 4.420 nan 0.000 0.271 309 P C -0.059 177.275 177.300 0.056 0.000 1.216 309 P CA 0.207 63.304 63.100 -0.004 0.000 0.776 309 P CB 0.968 32.709 31.700 0.069 0.000 0.881 310 T N -2.038 112.535 114.554 0.031 0.000 2.916 310 T HA 0.285 4.635 4.350 0.001 0.000 0.292 310 T C 1.000 175.756 174.700 0.093 0.000 1.064 310 T CA -0.753 61.381 62.100 0.056 0.000 1.011 310 T CB 0.621 69.470 68.868 -0.031 0.000 1.152 310 T HN -0.044 nan 8.240 nan 0.000 0.510 311 V N 1.571 121.536 119.914 0.084 0.000 2.324 311 V HA -0.198 3.923 4.120 0.001 0.000 0.250 311 V C 2.783 178.790 176.094 -0.144 0.000 1.060 311 V CA 2.595 64.918 62.300 0.039 0.000 1.042 311 V CB -1.294 30.572 31.823 0.072 0.000 0.650 311 V HN 1.016 nan 8.190 nan 0.000 0.450 312 N N -0.003 118.447 118.700 -0.417 0.000 2.120 312 N HA -0.228 4.513 4.740 0.001 0.000 0.188 312 N C 1.912 177.229 175.510 -0.321 0.000 1.024 312 N CA 1.747 54.533 53.050 -0.441 0.000 0.852 312 N CB -0.184 37.917 38.487 -0.644 0.000 1.003 312 N HN 0.571 nan 8.380 nan 0.000 0.424 313 Q N -1.361 118.268 119.800 -0.286 0.000 2.170 313 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 313 Q C 1.509 177.213 176.000 -0.492 0.000 0.976 313 Q CA 1.293 56.887 55.803 -0.348 0.000 0.858 313 Q CB -0.135 28.383 28.738 -0.367 0.000 0.907 313 Q HN 0.444 nan 8.270 nan 0.000 0.433 314 F N 0.217 119.946 119.950 -0.368 0.000 2.163 314 F HA -0.121 4.406 4.527 0.001 0.000 0.297 314 F C 1.999 177.184 175.800 -1.025 0.000 1.094 314 F CA 0.809 58.435 58.000 -0.624 0.000 1.290 314 F CB -0.318 38.354 39.000 -0.548 0.000 1.017 314 F HN -0.000 nan 8.300 nan 0.000 0.483 315 L N -0.801 120.048 121.223 -0.623 0.000 2.043 315 L HA -0.288 4.052 4.340 0.001 0.000 0.212 315 L C 2.489 178.664 176.870 -1.159 0.000 1.075 315 L CA 1.798 56.162 54.840 -0.794 0.000 0.752 315 L CB -0.958 40.730 42.059 -0.618 0.000 0.891 315 L HN 0.161 nan 8.230 nan 0.000 0.432 316 T N -1.178 112.902 114.554 -0.791 0.000 2.821 316 T HA -0.198 4.153 4.350 0.001 0.000 0.267 316 T C 1.864 176.397 174.700 -0.279 0.000 1.046 316 T CA 1.288 63.068 62.100 -0.534 0.000 1.139 316 T CB 0.021 68.730 68.868 -0.265 0.000 0.871 316 T HN 0.402 nan 8.240 nan 0.000 0.454 317 Q N -0.608 119.033 119.800 -0.264 0.000 2.083 317 Q HA -0.070 4.271 4.340 0.001 0.000 0.198 317 Q C 2.047 178.104 176.000 0.095 0.000 0.969 317 Q CA 1.261 57.034 55.803 -0.051 0.000 0.838 317 Q CB -0.195 28.535 28.738 -0.015 0.000 0.900 317 Q HN 0.539 nan 8.270 nan 0.000 0.436 318 Y N -0.487 119.691 120.300 -0.203 0.000 2.274 318 Y HA -0.182 4.368 4.550 0.001 0.000 0.290 318 Y C 1.957 177.628 175.900 -0.383 0.000 1.145 318 Y CA 0.297 58.170 58.100 -0.379 0.000 1.203 318 Y CB -0.658 37.477 38.460 -0.540 0.000 0.984 318 Y HN 0.115 nan 8.280 nan 0.000 0.533 319 F N -0.304 119.553 119.950 -0.156 0.000 2.250 319 F HA -0.169 4.359 4.527 0.002 0.000 0.301 319 F C 2.079 177.909 175.800 0.050 0.000 1.077 319 F CA 0.451 58.429 58.000 -0.037 0.000 1.348 319 F CB -1.412 37.629 39.000 0.068 0.000 1.040 319 F HN 0.058 nan 8.300 nan 0.000 0.509 320 L N -0.974 120.395 121.223 0.244 0.000 2.456 320 L HA -0.156 4.184 4.340 0.001 0.000 0.224 320 L C 1.377 178.226 176.870 -0.034 0.000 1.148 320 L CA 0.874 55.777 54.840 0.104 0.000 0.825 320 L CB -0.655 41.438 42.059 0.057 0.000 0.937 320 L HN 0.255 nan 8.230 nan 0.000 0.450 321 H N -0.340 118.749 119.070 0.031 0.000 2.507 321 H HA 0.231 4.788 4.556 0.001 0.000 0.294 321 H C 0.139 175.545 175.328 0.130 0.000 1.064 321 H CA -0.209 55.849 56.048 0.017 0.000 1.138 321 H CB 0.394 30.102 29.762 -0.089 0.000 1.515 321 H HN 0.458 nan 8.280 nan 0.000 0.547 322 Q N 1.326 121.281 119.800 0.258 0.000 2.299 322 Q HA 0.154 4.495 4.340 0.001 0.000 0.246 322 Q C 0.103 176.174 176.000 0.119 0.000 0.935 322 Q CA -0.004 55.949 55.803 0.250 0.000 0.887 322 Q CB 1.568 30.445 28.738 0.232 0.000 1.223 322 Q HN 0.307 nan 8.270 nan 0.000 0.439 323 Q N 3.264 123.120 119.800 0.094 0.000 2.798 323 Q HA 0.299 4.640 4.340 0.001 0.000 0.250 323 Q C -2.320 173.699 176.000 0.032 0.000 1.006 323 Q CA -1.548 54.283 55.803 0.048 0.000 0.759 323 Q CB 0.850 29.612 28.738 0.041 0.000 1.201 323 Q HN 0.471 nan 8.270 nan 0.000 0.486 324 P HA 0.489 nan 4.420 nan 0.000 0.314 324 P C -0.996 176.322 177.300 0.031 0.000 1.306 324 P CA -0.626 62.487 63.100 0.023 0.000 0.782 324 P CB 0.609 32.313 31.700 0.007 0.000 1.337 325 A N 1.156 123.992 122.820 0.026 0.000 2.520 325 A HA 0.187 4.508 4.320 0.001 0.000 0.245 325 A C 0.386 177.959 177.584 -0.018 0.000 1.072 325 A CA 0.055 52.104 52.037 0.020 0.000 0.761 325 A CB -0.929 18.082 19.000 0.018 0.000 1.004 325 A HN 0.578 nan 8.150 nan 0.000 0.499 326 N N 2.108 120.783 118.700 -0.042 0.000 2.442 326 N HA 0.158 4.899 4.740 0.001 0.000 0.274 326 N C 0.486 175.905 175.510 -0.152 0.000 1.002 326 N CA -0.530 52.469 53.050 -0.084 0.000 0.910 326 N CB 1.438 39.888 38.487 -0.063 0.000 1.244 326 N HN 0.480 nan 8.380 nan 0.000 0.492 327 C N 2.966 122.134 119.300 -0.221 0.000 2.435 327 C HA 0.005 4.465 4.460 0.001 0.000 0.279 327 C C 2.285 177.079 174.990 -0.327 0.000 1.321 327 C CA 0.674 59.484 59.018 -0.347 0.000 1.752 327 C CB -0.352 26.995 27.740 -0.655 0.000 1.959 327 C HN 0.718 nan 8.230 nan 0.000 0.500 328 K N 0.169 120.411 120.400 -0.262 0.000 2.103 328 K HA -0.081 4.240 4.320 0.001 0.000 0.204 328 K C 1.862 178.441 176.600 -0.035 0.000 1.052 328 K CA 1.051 57.283 56.287 -0.090 0.000 0.945 328 K CB -0.250 32.214 32.500 -0.060 0.000 0.722 328 K HN 0.327 nan 8.250 nan 0.000 0.443 329 V N 2.091 121.961 119.914 -0.074 0.000 2.332 329 V HA -0.270 3.851 4.120 0.001 0.000 0.248 329 V C 2.038 178.091 176.094 -0.068 0.000 1.055 329 V CA 1.842 64.109 62.300 -0.056 0.000 1.038 329 V CB -0.436 31.347 31.823 -0.067 0.000 0.651 329 V HN 0.345 nan 8.190 nan 0.000 0.450 330 E N -0.061 119.991 120.200 -0.248 0.000 2.028 330 E HA -0.164 4.187 4.350 0.001 0.000 0.191 330 E C 2.459 179.056 176.600 -0.004 0.000 0.988 330 E CA 1.562 57.608 56.400 -0.591 0.000 0.799 330 E CB -0.248 28.995 29.700 -0.761 0.000 0.755 330 E HN 0.493 nan 8.360 nan 0.000 0.447 331 S N 1.060 116.843 115.700 0.138 0.000 2.368 331 S HA -0.144 4.327 4.470 0.001 0.000 0.225 331 S C 1.916 176.665 174.600 0.247 0.000 1.030 331 S CA 0.697 59.104 58.200 0.345 0.000 0.999 331 S CB -0.208 63.288 63.200 0.492 0.000 0.844 331 S HN 0.118 nan 8.310 nan 0.000 0.459 332 L N 1.842 123.152 121.223 0.145 0.000 2.083 332 L HA 0.015 4.355 4.340 0.001 0.000 0.209 332 L C 2.323 179.256 176.870 0.106 0.000 1.083 332 L CA 1.770 56.665 54.840 0.092 0.000 0.752 332 L CB -1.066 41.022 42.059 0.049 0.000 0.899 332 L HN 0.247 nan 8.230 nan 0.000 0.433 333 A N -0.755 122.178 122.820 0.189 0.000 1.902 333 A HA -0.244 4.076 4.320 0.001 0.000 0.217 333 A C 2.279 179.994 177.584 0.220 0.000 1.181 333 A CA 2.127 54.334 52.037 0.283 0.000 0.623 333 A CB -0.525 18.856 19.000 0.634 0.000 0.818 333 A HN 0.505 nan 8.150 nan 0.000 0.443 334 M N -1.932 117.840 119.600 0.286 0.000 2.080 334 M HA -0.140 4.341 4.480 0.001 0.000 0.260 334 M C 2.212 178.454 176.300 -0.095 0.000 1.068 334 M CA 2.054 57.468 55.300 0.190 0.000 1.109 334 M CB -0.642 32.161 32.600 0.338 0.000 1.342 334 M HN 0.559 nan 8.290 nan 0.000 0.405 335 F N 1.692 121.300 119.950 -0.569 0.000 2.065 335 F HA -0.244 4.284 4.527 0.002 0.000 0.298 335 F C 1.943 177.421 175.800 -0.536 0.000 1.112 335 F CA 1.748 59.134 58.000 -1.023 0.000 1.212 335 F CB -0.594 37.852 39.000 -0.923 0.000 0.975 335 F HN -0.018 nan 8.300 nan 0.000 0.476 336 L N 0.073 120.973 121.223 -0.537 0.000 2.012 336 L HA -0.162 4.179 4.340 0.001 0.000 0.210 336 L C 2.874 179.493 176.870 -0.417 0.000 1.073 336 L CA 1.429 55.929 54.840 -0.566 0.000 0.748 336 L CB -1.738 40.119 42.059 -0.337 0.000 0.891 336 L HN 0.377 nan 8.230 nan 0.000 0.431 337 G N -0.619 108.048 108.800 -0.222 0.000 2.440 337 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 337 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 337 G C 1.479 176.301 174.900 -0.129 0.000 1.154 337 G CA 0.789 45.822 45.100 -0.111 0.000 0.767 337 G HN 0.397 nan 8.290 nan 0.000 0.552 338 E N -0.232 119.859 120.200 -0.183 0.000 2.072 338 E HA -0.009 4.341 4.350 0.001 0.000 0.191 338 E C 2.632 179.028 176.600 -0.341 0.000 0.985 338 E CA 0.357 56.616 56.400 -0.235 0.000 0.801 338 E CB -0.173 29.429 29.700 -0.164 0.000 0.750 338 E HN 0.395 nan 8.360 nan 0.000 0.452 339 L N 0.880 121.801 121.223 -0.504 0.000 2.081 339 L HA -0.241 4.100 4.340 0.001 0.000 0.212 339 L C 2.703 179.329 176.870 -0.407 0.000 1.080 339 L CA 1.473 56.019 54.840 -0.491 0.000 0.754 339 L CB -0.709 40.970 42.059 -0.633 0.000 0.893 339 L HN 0.248 nan 8.230 nan 0.000 0.433 340 S N 0.087 115.476 115.700 -0.518 0.000 2.419 340 S HA -0.146 4.325 4.470 0.001 0.000 0.233 340 S C 1.903 176.341 174.600 -0.270 0.000 1.016 340 S CA 0.825 58.594 58.200 -0.718 0.000 0.974 340 S CB -0.580 62.095 63.200 -0.874 0.000 0.786 340 S HN 0.422 nan 8.310 nan 0.000 0.492 341 L N 0.644 121.742 121.223 -0.208 0.000 2.191 341 L HA -0.023 4.318 4.340 0.001 0.000 0.212 341 L C 2.419 179.265 176.870 -0.040 0.000 1.103 341 L CA 0.725 55.495 54.840 -0.116 0.000 0.769 341 L CB -0.610 41.327 42.059 -0.204 0.000 0.908 341 L HN 0.327 nan 8.230 nan 0.000 0.438 342 I N -0.604 119.929 120.570 -0.060 0.000 2.439 342 I HA -0.123 4.048 4.170 0.001 0.000 0.251 342 I C 0.262 176.434 176.117 0.093 0.000 1.139 342 I CA 1.181 62.478 61.300 -0.004 0.000 1.438 342 I CB -0.584 37.358 38.000 -0.096 0.000 1.085 342 I HN 0.203 nan 8.210 nan 0.000 0.427 343 D N 1.153 121.647 120.400 0.157 0.000 2.472 343 D HA 0.371 5.012 4.640 0.001 0.000 0.234 343 D C 1.076 177.501 176.300 0.208 0.000 1.088 343 D CA -0.033 54.099 54.000 0.219 0.000 0.882 343 D CB 1.931 42.918 40.800 0.312 0.000 1.037 343 D HN -0.010 nan 8.370 nan 0.000 0.520 344 A N 2.215 125.101 122.820 0.109 0.000 1.972 344 A HA -0.133 4.187 4.320 0.001 0.000 0.219 344 A C 1.009 178.591 177.584 -0.004 0.000 1.169 344 A CA 1.025 53.098 52.037 0.060 0.000 0.635 344 A CB 0.037 19.031 19.000 -0.009 0.000 0.810 344 A HN 0.375 nan 8.150 nan 0.000 0.446 345 D N -0.903 119.476 120.400 -0.035 0.000 2.317 345 D HA 0.355 4.996 4.640 0.001 0.000 0.234 345 D C -1.838 174.387 176.300 -0.124 0.000 1.112 345 D CA -2.108 51.835 54.000 -0.095 0.000 0.840 345 D CB 1.498 42.245 40.800 -0.088 0.000 1.078 345 D HN 0.094 nan 8.370 nan 0.000 0.486 346 P HA 0.024 nan 4.420 nan 0.000 0.257 346 P C 0.657 177.767 177.300 -0.316 0.000 1.241 346 P CA 0.135 63.025 63.100 -0.350 0.000 0.816 346 P CB 0.207 31.667 31.700 -0.400 0.000 1.150 347 Y N 0.367 120.722 120.300 0.093 0.000 2.439 347 Y HA 0.021 4.572 4.550 0.001 0.000 0.292 347 Y C 2.335 178.292 175.900 0.096 0.000 1.130 347 Y CA 0.604 58.809 58.100 0.174 0.000 1.254 347 Y CB -1.109 37.426 38.460 0.126 0.000 1.000 347 Y HN -0.155 nan 8.280 nan 0.000 0.554 348 L N -0.134 121.149 121.223 0.101 0.000 2.456 348 L HA -0.197 4.144 4.340 0.001 0.000 0.224 348 L C 1.973 178.811 176.870 -0.053 0.000 1.148 348 L CA 1.130 56.000 54.840 0.050 0.000 0.825 348 L CB -0.391 41.687 42.059 0.031 0.000 0.937 348 L HN 0.206 nan 8.230 nan 0.000 0.450 349 K N -0.595 119.673 120.400 -0.219 0.000 2.283 349 K HA -0.065 4.256 4.320 0.001 0.000 0.202 349 K C -0.304 176.008 176.600 -0.479 0.000 1.048 349 K CA 0.817 56.831 56.287 -0.455 0.000 0.948 349 K CB 0.077 32.096 32.500 -0.801 0.000 0.742 349 K HN 0.150 nan 8.250 nan 0.000 0.458 350 Y N 0.187 120.490 120.300 0.005 0.000 2.509 350 Y HA 0.328 4.880 4.550 0.003 0.000 0.341 350 Y C 0.304 176.204 175.900 -0.000 0.000 1.038 350 Y CA -1.188 56.907 58.100 -0.008 0.000 1.089 350 Y CB 0.949 39.419 38.460 0.017 0.000 1.241 350 Y HN -0.237 nan 8.280 nan 0.000 0.468 351 L N 3.860 125.161 121.223 0.130 0.000 2.436 351 L HA 0.219 4.560 4.340 0.001 0.000 0.265 351 L C -1.442 175.443 176.870 0.026 0.000 1.168 351 L CA -1.607 53.263 54.840 0.051 0.000 0.815 351 L CB 0.580 42.638 42.059 -0.001 0.000 1.109 351 L HN 0.458 nan 8.230 nan 0.000 0.462 352 P HA -0.202 nan 4.420 nan 0.000 0.216 352 P C 1.535 178.735 177.300 -0.168 0.000 1.150 352 P CA 1.549 64.655 63.100 0.010 0.000 0.843 352 P CB 0.088 31.872 31.700 0.138 0.000 0.787 353 S N -1.670 113.710 115.700 -0.532 0.000 2.402 353 S HA -0.082 4.388 4.470 0.001 0.000 0.229 353 S C 1.950 176.554 174.600 0.007 0.000 1.021 353 S CA 1.163 58.904 58.200 -0.765 0.000 0.974 353 S CB -1.544 60.969 63.200 -1.145 0.000 0.800 353 S HN -0.027 nan 8.310 nan 0.000 0.484 354 V N 1.957 121.842 119.914 -0.049 0.000 2.346 354 V HA 0.015 4.136 4.120 0.001 0.000 0.244 354 V C 2.439 178.454 176.094 -0.131 0.000 1.037 354 V CA 1.410 63.611 62.300 -0.166 0.000 1.029 354 V CB -0.650 31.024 31.823 -0.248 0.000 0.663 354 V HN 0.463 nan 8.190 nan 0.000 0.454 355 I N 0.825 121.354 120.570 -0.068 0.000 2.208 355 I HA -0.264 3.907 4.170 0.001 0.000 0.245 355 I C 2.678 178.797 176.117 0.003 0.000 1.097 355 I CA 1.608 62.871 61.300 -0.062 0.000 1.363 355 I CB -0.610 37.384 38.000 -0.011 0.000 1.051 355 I HN 0.295 nan 8.210 nan 0.000 0.413 356 A N 0.893 123.759 122.820 0.077 0.000 1.972 356 A HA -0.129 4.191 4.320 0.001 0.000 0.219 356 A C 2.414 180.263 177.584 0.442 0.000 1.169 356 A CA 1.941 54.097 52.037 0.199 0.000 0.635 356 A CB -1.310 17.742 19.000 0.087 0.000 0.810 356 A HN 0.484 nan 8.150 nan 0.000 0.446 357 G N -0.685 108.328 108.800 0.356 0.000 2.394 357 G HA2 0.080 4.041 3.960 0.001 0.000 0.214 357 G HA3 0.080 4.041 3.960 0.001 0.000 0.214 357 G C 1.767 176.599 174.900 -0.112 0.000 1.176 357 G CA 1.255 46.369 45.100 0.023 0.000 0.786 357 G HN 0.755 nan 8.290 nan 0.000 0.533 358 A N 1.318 124.055 122.820 -0.138 0.000 1.883 358 A HA 0.197 4.518 4.320 0.001 0.000 0.217 358 A C 2.818 180.435 177.584 0.054 0.000 1.186 358 A CA 2.463 54.440 52.037 -0.099 0.000 0.624 358 A CB -0.878 18.024 19.000 -0.162 0.000 0.822 358 A HN 0.796 nan 8.150 nan 0.000 0.444 359 A N -1.377 121.499 122.820 0.093 0.000 1.902 359 A HA -0.022 4.299 4.320 0.001 0.000 0.217 359 A C 2.058 179.802 177.584 0.266 0.000 1.181 359 A CA 1.667 53.778 52.037 0.123 0.000 0.623 359 A CB -0.698 18.360 19.000 0.096 0.000 0.818 359 A HN 0.656 nan 8.150 nan 0.000 0.443 360 F N 0.243 120.366 119.950 0.288 0.000 2.102 360 F HA -0.150 4.377 4.527 0.001 0.000 0.298 360 F C 2.217 178.233 175.800 0.360 0.000 1.105 360 F CA 2.157 60.408 58.000 0.418 0.000 1.239 360 F CB -0.780 38.601 39.000 0.635 0.000 0.991 360 F HN 0.507 nan 8.300 nan 0.000 0.474 361 H N -0.270 118.923 119.070 0.204 0.000 2.319 361 H HA -0.179 4.378 4.556 0.001 0.000 0.299 361 H C 2.089 177.436 175.328 0.031 0.000 1.092 361 H CA 2.349 58.444 56.048 0.079 0.000 1.302 361 H CB -0.620 29.186 29.762 0.073 0.000 1.373 361 H HN 0.304 nan 8.280 nan 0.000 0.497 362 L N 0.361 121.552 121.223 -0.054 0.000 2.083 362 L HA -0.010 4.330 4.340 0.001 0.000 0.209 362 L C 2.435 179.299 176.870 -0.010 0.000 1.083 362 L CA 1.956 56.773 54.840 -0.039 0.000 0.752 362 L CB -1.333 40.773 42.059 0.080 0.000 0.899 362 L HN 0.430 nan 8.230 nan 0.000 0.433 363 A N -0.809 121.998 122.820 -0.021 0.000 1.873 363 A HA -0.178 4.143 4.320 0.001 0.000 0.215 363 A C 2.216 179.755 177.584 -0.076 0.000 1.186 363 A CA 1.753 53.782 52.037 -0.013 0.000 0.616 363 A CB -1.023 18.001 19.000 0.040 0.000 0.823 363 A HN 0.431 nan 8.150 nan 0.000 0.442 364 L N -1.633 119.465 121.223 -0.208 0.000 2.042 364 L HA -0.171 4.170 4.340 0.001 0.000 0.210 364 L C 2.292 179.089 176.870 -0.122 0.000 1.076 364 L CA 2.291 56.992 54.840 -0.231 0.000 0.749 364 L CB -0.989 40.823 42.059 -0.412 0.000 0.893 364 L HN 0.541 nan 8.230 nan 0.000 0.432 365 Y N -0.311 119.810 120.300 -0.299 0.000 2.242 365 Y HA -0.198 4.353 4.550 0.001 0.000 0.291 365 Y C 2.433 178.271 175.900 -0.104 0.000 1.137 365 Y CA 2.114 60.075 58.100 -0.231 0.000 1.181 365 Y CB -0.529 37.697 38.460 -0.391 0.000 0.989 365 Y HN 0.193 nan 8.280 nan 0.000 0.527 366 T N -0.678 113.876 114.554 -0.000 0.000 2.708 366 T HA -0.153 4.197 4.350 0.001 0.000 0.266 366 T C 1.985 176.655 174.700 -0.050 0.000 1.037 366 T CA 1.822 63.931 62.100 0.015 0.000 1.146 366 T CB -0.626 68.355 68.868 0.187 0.000 0.865 366 T HN 0.170 nan 8.240 nan 0.000 0.435 367 V N 1.482 121.368 119.914 -0.046 0.000 2.379 367 V HA -0.032 4.089 4.120 0.001 0.000 0.243 367 V C 2.731 178.779 176.094 -0.077 0.000 1.035 367 V CA 1.913 64.185 62.300 -0.047 0.000 1.035 367 V CB -0.527 31.274 31.823 -0.036 0.000 0.673 367 V HN 0.698 nan 8.190 nan 0.000 0.457 368 T N -3.962 110.535 114.554 -0.095 0.000 2.985 368 T HA 0.387 4.738 4.350 0.001 0.000 0.254 368 T C 1.511 176.142 174.700 -0.114 0.000 1.021 368 T CA 1.054 63.102 62.100 -0.087 0.000 0.957 368 T CB 1.050 69.882 68.868 -0.060 0.000 1.047 368 T HN 0.891 nan 8.240 nan 0.000 0.511 369 G N 1.068 109.751 108.800 -0.194 0.000 2.225 369 G HA2 -0.264 3.697 3.960 0.001 0.000 0.254 369 G HA3 -0.264 3.697 3.960 0.001 0.000 0.254 369 G C 0.020 174.893 174.900 -0.045 0.000 0.988 369 G CA 0.236 45.176 45.100 -0.267 0.000 0.625 369 G HN 0.689 nan 8.290 nan 0.000 0.527 370 Q N 0.368 120.174 119.800 0.010 0.000 2.407 370 Q HA 0.706 5.046 4.340 0.001 0.000 0.214 370 Q C 0.341 176.452 176.000 0.184 0.000 1.043 370 Q CA 0.477 56.334 55.803 0.090 0.000 0.983 370 Q CB 0.912 29.673 28.738 0.038 0.000 1.211 370 Q HN 0.331 nan 8.270 nan 0.000 0.564 371 S N -0.897 114.939 115.700 0.227 0.000 2.632 371 S HA 0.278 4.748 4.470 0.001 0.000 0.289 371 S C -1.517 173.330 174.600 0.413 0.000 1.115 371 S CA -0.871 57.583 58.200 0.423 0.000 0.889 371 S CB 0.722 64.166 63.200 0.407 0.000 1.116 371 S HN 0.641 nan 8.310 nan 0.000 0.486 372 W N 5.306 126.837 121.300 0.386 0.000 2.595 372 W HA -0.035 4.627 4.660 0.002 0.000 0.362 372 W C -2.542 174.048 176.519 0.120 0.000 1.109 372 W CA -0.379 57.079 57.345 0.188 0.000 1.150 372 W CB 0.008 29.477 29.460 0.015 0.000 1.185 372 W HN 0.334 nan 8.180 nan 0.000 0.587 373 P HA -0.026 nan 4.420 nan 0.000 0.277 373 P C 0.329 177.440 177.300 -0.314 0.000 1.240 373 P CA 0.217 63.216 63.100 -0.169 0.000 0.798 373 P CB 1.075 32.732 31.700 -0.072 0.000 0.979 374 E N 2.013 122.125 120.200 -0.146 0.000 2.118 374 E HA -0.211 4.140 4.350 0.001 0.000 0.195 374 E C 1.813 178.315 176.600 -0.162 0.000 0.992 374 E CA 2.333 58.659 56.400 -0.123 0.000 0.804 374 E CB -0.787 28.884 29.700 -0.049 0.000 0.741 374 E HN 0.468 nan 8.360 nan 0.000 0.458 375 S N -0.256 115.365 115.700 -0.131 0.000 2.400 375 S HA -0.165 4.306 4.470 0.001 0.000 0.232 375 S C 2.043 176.476 174.600 -0.280 0.000 1.025 375 S CA 1.320 59.473 58.200 -0.078 0.000 0.993 375 S CB -0.481 62.795 63.200 0.127 0.000 0.808 375 S HN 0.344 nan 8.310 nan 0.000 0.478 376 L N 0.301 121.190 121.223 -0.556 0.000 2.270 376 L HA 0.216 4.557 4.340 0.001 0.000 0.210 376 L C 2.432 178.939 176.870 -0.605 0.000 1.104 376 L CA 0.492 54.800 54.840 -0.887 0.000 0.804 376 L CB -0.419 40.726 42.059 -1.523 0.000 0.937 376 L HN 0.284 nan 8.230 nan 0.000 0.450 377 I N -0.178 120.114 120.570 -0.464 0.000 2.208 377 I HA -0.315 3.856 4.170 0.001 0.000 0.245 377 I C 2.692 178.771 176.117 -0.064 0.000 1.097 377 I CA 1.419 62.679 61.300 -0.066 0.000 1.363 377 I CB -0.275 37.728 38.000 0.006 0.000 1.051 377 I HN 0.210 nan 8.210 nan 0.000 0.413 378 R N 0.606 121.035 120.500 -0.117 0.000 2.066 378 R HA -0.166 4.175 4.340 0.001 0.000 0.232 378 R C 2.385 178.624 176.300 -0.102 0.000 1.131 378 R CA 1.264 57.318 56.100 -0.078 0.000 0.955 378 R CB -0.314 29.949 30.300 -0.061 0.000 0.851 378 R HN 0.268 nan 8.270 nan 0.000 0.432 379 K N 0.356 120.644 120.400 -0.187 0.000 2.032 379 K HA -0.153 4.167 4.320 0.001 0.000 0.209 379 K C 1.903 178.383 176.600 -0.201 0.000 1.048 379 K CA 2.072 58.216 56.287 -0.238 0.000 0.927 379 K CB -0.001 32.241 32.500 -0.429 0.000 0.712 379 K HN 0.322 nan 8.250 nan 0.000 0.441 380 T N -4.400 110.034 114.554 -0.200 0.000 3.037 380 T HA 0.202 4.553 4.350 0.001 0.000 0.252 380 T C 1.375 175.895 174.700 -0.301 0.000 1.073 380 T CA 0.697 62.662 62.100 -0.226 0.000 1.091 380 T CB 0.484 69.162 68.868 -0.317 0.000 0.935 380 T HN 0.404 nan 8.240 nan 0.000 0.488 381 G N 0.751 109.494 108.800 -0.096 0.000 2.179 381 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 381 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 381 G C -0.266 174.747 174.900 0.189 0.000 0.977 381 G CA 0.176 45.288 45.100 0.019 0.000 0.641 381 G HN 0.580 nan 8.290 nan 0.000 0.533 382 Y N 2.136 122.537 120.300 0.168 0.000 2.327 382 Y HA 0.570 5.121 4.550 0.001 0.000 0.336 382 Y C 1.306 177.337 175.900 0.218 0.000 1.035 382 Y CA -0.922 57.256 58.100 0.130 0.000 1.165 382 Y CB 0.868 39.362 38.460 0.057 0.000 1.181 382 Y HN 0.302 nan 8.280 nan 0.000 0.494 383 T N -0.321 114.374 114.554 0.235 0.000 2.902 383 T HA 0.232 4.583 4.350 0.001 0.000 0.280 383 T C 1.132 175.812 174.700 -0.033 0.000 0.992 383 T CA -0.801 61.398 62.100 0.164 0.000 1.015 383 T CB 1.107 70.022 68.868 0.078 0.000 1.044 383 T HN 0.487 nan 8.240 nan 0.000 0.520 384 L N 0.620 121.826 121.223 -0.028 0.000 2.081 384 L HA -0.032 4.309 4.340 0.001 0.000 0.212 384 L C 2.599 179.326 176.870 -0.239 0.000 1.080 384 L CA 2.029 56.717 54.840 -0.253 0.000 0.754 384 L CB -1.150 40.793 42.059 -0.192 0.000 0.893 384 L HN 0.954 nan 8.230 nan 0.000 0.433 385 E N -0.800 119.320 120.200 -0.133 0.000 2.110 385 E HA -0.195 4.156 4.350 0.001 0.000 0.193 385 E C 2.355 178.877 176.600 -0.130 0.000 0.988 385 E CA 1.364 57.696 56.400 -0.114 0.000 0.804 385 E CB -0.265 29.398 29.700 -0.061 0.000 0.745 385 E HN 0.667 nan 8.360 nan 0.000 0.458 386 S N -0.310 115.311 115.700 -0.131 0.000 2.399 386 S HA -0.123 4.348 4.470 0.001 0.000 0.231 386 S C 1.881 176.323 174.600 -0.263 0.000 1.022 386 S CA 1.088 59.191 58.200 -0.162 0.000 0.983 386 S CB -0.407 62.715 63.200 -0.130 0.000 0.803 386 S HN 0.352 nan 8.310 nan 0.000 0.480 387 L N 0.873 121.895 121.223 -0.336 0.000 2.509 387 L HA 0.214 4.554 4.340 0.001 0.000 0.222 387 L C 2.568 179.258 176.870 -0.299 0.000 1.123 387 L CA 0.456 55.055 54.840 -0.401 0.000 0.856 387 L CB -0.360 41.369 42.059 -0.551 0.000 0.985 387 L HN 0.352 nan 8.230 nan 0.000 0.456 388 K N 1.343 121.606 120.400 -0.228 0.000 2.020 388 K HA -0.200 4.121 4.320 0.001 0.000 0.212 388 K C -0.565 175.958 176.600 -0.127 0.000 1.050 388 K CA 1.850 58.035 56.287 -0.170 0.000 0.929 388 K CB -0.776 31.647 32.500 -0.128 0.000 0.714 388 K HN 0.137 nan 8.250 nan 0.000 0.443 389 P HA -0.162 nan 4.420 nan 0.000 0.215 389 P C 1.584 178.835 177.300 -0.082 0.000 1.157 389 P CA 1.150 64.240 63.100 -0.016 0.000 0.868 389 P CB -0.146 31.601 31.700 0.078 0.000 0.788 390 C N -1.069 118.026 119.300 -0.342 0.000 2.429 390 C HA -0.105 4.355 4.460 0.001 0.000 0.277 390 C C 2.634 177.445 174.990 -0.298 0.000 1.262 390 C CA 0.671 59.237 59.018 -0.752 0.000 1.733 390 C CB -1.909 25.242 27.740 -0.982 0.000 2.010 390 C HN 0.087 nan 8.230 nan 0.000 0.483 391 L N 0.366 121.465 121.223 -0.207 0.000 2.079 391 L HA -0.199 4.142 4.340 0.001 0.000 0.210 391 L C 2.766 179.640 176.870 0.007 0.000 1.081 391 L CA 1.602 56.388 54.840 -0.089 0.000 0.752 391 L CB -0.465 41.526 42.059 -0.113 0.000 0.896 391 L HN 0.413 nan 8.230 nan 0.000 0.433 392 M N -1.217 118.380 119.600 -0.004 0.000 2.200 392 M HA -0.151 4.330 4.480 0.001 0.000 0.265 392 M C 1.741 178.105 176.300 0.106 0.000 1.066 392 M CA 1.355 56.693 55.300 0.065 0.000 1.127 392 M CB -0.964 31.655 32.600 0.031 0.000 1.379 392 M HN 0.196 nan 8.290 nan 0.000 0.420 393 D N 0.974 121.415 120.400 0.067 0.000 2.097 393 D HA -0.124 4.517 4.640 0.001 0.000 0.195 393 D C 2.068 178.495 176.300 0.212 0.000 0.989 393 D CA 1.084 55.136 54.000 0.087 0.000 0.827 393 D CB -0.315 40.483 40.800 -0.003 0.000 0.966 393 D HN 0.183 nan 8.370 nan 0.000 0.456 394 L N 0.318 121.680 121.223 0.232 0.000 2.141 394 L HA -0.131 4.210 4.340 0.001 0.000 0.209 394 L C 2.169 179.183 176.870 0.241 0.000 1.094 394 L CA 1.591 56.567 54.840 0.227 0.000 0.763 394 L CB -0.599 41.512 42.059 0.086 0.000 0.908 394 L HN 0.057 nan 8.230 nan 0.000 0.437 395 H N -1.109 118.041 119.070 0.133 0.000 2.353 395 H HA -0.134 4.422 4.556 0.001 0.000 0.300 395 H C 2.122 177.542 175.328 0.154 0.000 1.090 395 H CA 1.868 58.012 56.048 0.161 0.000 1.327 395 H CB 0.194 30.018 29.762 0.103 0.000 1.383 395 H HN 0.321 nan 8.280 nan 0.000 0.508 396 Q N -0.465 119.384 119.800 0.080 0.000 2.079 396 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 396 Q C 2.361 178.401 176.000 0.066 0.000 0.974 396 Q CA 1.722 57.528 55.803 0.004 0.000 0.840 396 Q CB -0.561 28.202 28.738 0.042 0.000 0.898 396 Q HN 0.517 nan 8.270 nan 0.000 0.430 397 T N 1.038 115.682 114.554 0.150 0.000 2.720 397 T HA -0.181 4.169 4.350 0.001 0.000 0.268 397 T C 1.572 176.375 174.700 0.171 0.000 1.037 397 T CA 1.391 63.594 62.100 0.173 0.000 1.144 397 T CB -0.415 68.578 68.868 0.208 0.000 0.864 397 T HN 0.245 nan 8.240 nan 0.000 0.444 398 Y N 1.739 122.044 120.300 0.009 0.000 2.114 398 Y HA -0.011 4.539 4.550 0.001 0.000 0.284 398 Y C 2.096 178.008 175.900 0.020 0.000 1.143 398 Y CA 0.638 58.753 58.100 0.026 0.000 1.135 398 Y CB -0.953 37.549 38.460 0.069 0.000 0.980 398 Y HN 0.155 nan 8.280 nan 0.000 0.499 399 L N -0.049 121.143 121.223 -0.052 0.000 2.042 399 L HA -0.252 4.089 4.340 0.001 0.000 0.210 399 L C 2.221 179.067 176.870 -0.040 0.000 1.076 399 L CA 1.815 56.556 54.840 -0.164 0.000 0.749 399 L CB -0.411 41.498 42.059 -0.250 0.000 0.893 399 L HN 0.081 nan 8.230 nan 0.000 0.432 400 K N -0.541 119.875 120.400 0.027 0.000 2.444 400 K HA 0.116 4.437 4.320 0.001 0.000 0.193 400 K C 2.035 178.710 176.600 0.125 0.000 1.024 400 K CA 0.477 56.802 56.287 0.063 0.000 1.077 400 K CB 0.149 32.690 32.500 0.069 0.000 0.833 400 K HN 0.219 nan 8.250 nan 0.000 0.517 401 A N 2.628 125.541 122.820 0.155 0.000 1.892 401 A HA -0.124 4.197 4.320 0.001 0.000 0.218 401 A C -0.600 177.093 177.584 0.183 0.000 1.188 401 A CA 1.321 53.470 52.037 0.187 0.000 0.631 401 A CB -1.376 17.766 19.000 0.236 0.000 0.822 401 A HN 0.136 nan 8.150 nan 0.000 0.447 402 P HA -0.125 nan 4.420 nan 0.000 0.221 402 P C 0.925 178.288 177.300 0.106 0.000 1.145 402 P CA 1.362 64.533 63.100 0.118 0.000 0.795 402 P CB -0.008 31.741 31.700 0.082 0.000 0.775 403 Q N -3.112 116.751 119.800 0.105 0.000 2.352 403 Q HA 0.037 4.378 4.340 0.001 0.000 0.212 403 Q C 0.789 176.850 176.000 0.102 0.000 0.888 403 Q CA 0.008 55.860 55.803 0.082 0.000 0.934 403 Q CB -0.515 28.251 28.738 0.046 0.000 1.093 403 Q HN 0.368 nan 8.270 nan 0.000 0.523 404 H N -0.009 119.091 119.070 0.050 0.000 3.038 404 H HA 0.012 4.568 4.556 0.001 0.000 0.338 404 H C 0.875 176.233 175.328 0.050 0.000 1.041 404 H CA 0.901 56.979 56.048 0.050 0.000 1.394 404 H CB 1.049 30.844 29.762 0.056 0.000 1.357 404 H HN 0.267 nan 8.280 nan 0.000 0.600 405 A N 4.607 127.488 122.820 0.102 0.000 2.015 405 A HA -0.124 4.197 4.320 0.001 0.000 0.219 405 A C 0.902 178.626 177.584 0.234 0.000 1.163 405 A CA 0.870 52.985 52.037 0.130 0.000 0.646 405 A CB 0.082 19.101 19.000 0.031 0.000 0.806 405 A HN 0.677 nan 8.150 nan 0.000 0.448 406 Q N -0.400 119.665 119.800 0.441 0.000 2.290 406 Q HA 0.487 4.828 4.340 0.001 0.000 0.259 406 Q C 0.071 176.146 176.000 0.125 0.000 0.941 406 Q CA -0.056 55.882 55.803 0.224 0.000 0.912 406 Q CB 1.497 30.328 28.738 0.155 0.000 1.244 406 Q HN 0.309 nan 8.270 nan 0.000 0.441 407 Q N 0.409 120.273 119.800 0.108 0.000 2.113 407 Q HA 0.201 4.542 4.340 0.001 0.000 0.225 407 Q C 0.616 176.681 176.000 0.109 0.000 0.786 407 Q CA 0.092 55.958 55.803 0.106 0.000 0.989 407 Q CB 0.958 29.764 28.738 0.113 0.000 1.174 407 Q HN 0.542 nan 8.270 nan 0.000 0.470 408 S N 0.952 116.710 115.700 0.098 0.000 2.399 408 S HA -0.022 4.449 4.470 0.001 0.000 0.231 408 S C 1.915 176.595 174.600 0.133 0.000 1.022 408 S CA 0.823 59.085 58.200 0.104 0.000 0.983 408 S CB 0.007 63.262 63.200 0.092 0.000 0.803 408 S HN 0.323 nan 8.310 nan 0.000 0.480 409 I N 1.070 121.723 120.570 0.139 0.000 2.233 409 I HA -0.145 4.025 4.170 0.001 0.000 0.243 409 I C 2.640 179.003 176.117 0.409 0.000 1.093 409 I CA 1.019 62.464 61.300 0.241 0.000 1.380 409 I CB -0.273 37.775 38.000 0.080 0.000 1.067 409 I HN 0.153 nan 8.210 nan 0.000 0.413 410 R N 0.588 121.299 120.500 0.352 0.000 2.091 410 R HA -0.175 4.165 4.340 0.001 0.000 0.238 410 R C 2.259 178.678 176.300 0.198 0.000 1.136 410 R CA 1.306 57.600 56.100 0.324 0.000 0.959 410 R CB -0.292 30.157 30.300 0.249 0.000 0.856 410 R HN 0.343 nan 8.270 nan 0.000 0.437 411 E N 0.814 121.112 120.200 0.162 0.000 2.051 411 E HA -0.211 4.140 4.350 0.001 0.000 0.192 411 E C 1.814 178.482 176.600 0.113 0.000 0.991 411 E CA 1.080 57.548 56.400 0.114 0.000 0.799 411 E CB -0.192 29.564 29.700 0.093 0.000 0.748 411 E HN 0.288 nan 8.360 nan 0.000 0.449 412 K N 0.024 120.507 120.400 0.138 0.000 2.044 412 K HA -0.188 4.132 4.320 0.001 0.000 0.210 412 K C 1.651 178.277 176.600 0.044 0.000 1.049 412 K CA 1.411 57.751 56.287 0.087 0.000 0.927 412 K CB -0.232 32.317 32.500 0.082 0.000 0.713 412 K HN 0.102 nan 8.250 nan 0.000 0.443 413 Y N 0.723 121.045 120.300 0.036 0.000 2.471 413 Y HA 0.093 4.644 4.550 0.001 0.000 0.286 413 Y C 1.465 177.357 175.900 -0.014 0.000 1.188 413 Y CA 0.392 58.470 58.100 -0.035 0.000 1.286 413 Y CB 0.393 38.710 38.460 -0.238 0.000 1.072 413 Y HN 0.046 nan 8.280 nan 0.000 0.517 414 K N 0.081 120.540 120.400 0.098 0.000 2.228 414 K HA -0.090 4.231 4.320 0.001 0.000 0.202 414 K C 0.846 177.476 176.600 0.049 0.000 1.051 414 K CA 0.142 56.462 56.287 0.055 0.000 0.960 414 K CB -0.019 32.507 32.500 0.043 0.000 0.743 414 K HN 0.230 nan 8.250 nan 0.000 0.458 415 N N 1.032 119.765 118.700 0.055 0.000 2.395 415 N HA -0.088 4.653 4.740 0.001 0.000 0.246 415 N C 0.967 176.451 175.510 -0.043 0.000 1.246 415 N CA 0.315 53.362 53.050 -0.006 0.000 0.879 415 N CB 0.959 39.421 38.487 -0.042 0.000 1.098 415 N HN 0.080 nan 8.380 nan 0.000 0.444 416 S N 2.851 118.501 115.700 -0.083 0.000 2.419 416 S HA -0.225 4.246 4.470 0.001 0.000 0.235 416 S C 1.740 176.180 174.600 -0.267 0.000 1.019 416 S CA 1.269 59.396 58.200 -0.121 0.000 0.982 416 S CB -0.168 62.975 63.200 -0.095 0.000 0.789 416 S HN 0.778 nan 8.310 nan 0.000 0.490 417 K N 0.512 120.708 120.400 -0.341 0.000 2.113 417 K HA -0.164 4.157 4.320 0.001 0.000 0.208 417 K C 0.620 176.795 176.600 -0.709 0.000 1.047 417 K CA 1.532 57.483 56.287 -0.559 0.000 0.928 417 K CB -0.338 31.740 32.500 -0.703 0.000 0.716 417 K HN 0.522 nan 8.250 nan 0.000 0.446 418 Y N 0.447 120.587 120.300 -0.267 0.000 2.683 418 Y HA 0.188 4.739 4.550 0.002 0.000 0.297 418 Y C -0.543 175.344 175.900 -0.021 0.000 1.147 418 Y CA -0.198 57.825 58.100 -0.129 0.000 1.274 418 Y CB -0.503 37.895 38.460 -0.104 0.000 1.143 418 Y HN 0.234 nan 8.280 nan 0.000 0.527 419 H N -1.732 117.388 119.070 0.084 0.000 2.861 419 H HA -0.193 4.363 4.556 0.001 0.000 0.289 419 H C 1.736 177.097 175.328 0.055 0.000 1.176 419 H CA 0.660 56.741 56.048 0.054 0.000 1.146 419 H CB -1.428 28.367 29.762 0.055 0.000 1.330 419 H HN 0.547 nan 8.280 nan 0.000 0.379 420 G N -0.111 108.751 108.800 0.103 0.000 2.361 420 G HA2 -0.348 3.613 3.960 0.001 0.000 0.294 420 G HA3 -0.348 3.613 3.960 0.001 0.000 0.294 420 G C 1.355 176.294 174.900 0.064 0.000 1.004 420 G CA 1.283 46.429 45.100 0.076 0.000 0.870 420 G HN 1.076 nan 8.290 nan 0.000 0.510 421 V N -1.622 118.350 119.914 0.095 0.000 2.332 421 V HA -0.171 3.949 4.120 0.001 0.000 0.248 421 V C 2.831 178.843 176.094 -0.137 0.000 1.055 421 V CA 2.712 65.022 62.300 0.017 0.000 1.038 421 V CB -1.068 30.785 31.823 0.050 0.000 0.651 421 V HN 1.318 nan 8.190 nan 0.000 0.450 422 S N 0.552 116.069 115.700 -0.305 0.000 2.584 422 S HA 0.015 4.486 4.470 0.001 0.000 0.240 422 S C 1.620 176.116 174.600 -0.172 0.000 0.975 422 S CA 1.595 59.468 58.200 -0.545 0.000 0.949 422 S CB -0.985 61.829 63.200 -0.643 0.000 0.761 422 S HN 0.684 nan 8.310 nan 0.000 0.536 423 L N 0.100 121.281 121.223 -0.070 0.000 2.509 423 L HA 0.335 4.676 4.340 0.001 0.000 0.222 423 L C 0.791 177.669 176.870 0.014 0.000 1.123 423 L CA -0.076 54.758 54.840 -0.010 0.000 0.856 423 L CB -0.367 41.694 42.059 0.004 0.000 0.985 423 L HN 0.272 nan 8.230 nan 0.000 0.456 424 L N 0.450 121.691 121.223 0.029 0.000 2.467 424 L HA 0.016 4.356 4.340 0.001 0.000 0.270 424 L C 0.195 177.101 176.870 0.061 0.000 1.205 424 L CA 0.146 55.021 54.840 0.058 0.000 0.828 424 L CB 0.137 42.252 42.059 0.094 0.000 1.101 424 L HN 0.174 nan 8.230 nan 0.000 0.479 425 N N 2.398 121.108 118.700 0.016 0.000 2.472 425 N HA 0.251 4.992 4.740 0.001 0.000 0.277 425 N C -2.338 173.106 175.510 -0.110 0.000 1.081 425 N CA -1.242 51.777 53.050 -0.051 0.000 0.973 425 N CB 0.748 39.211 38.487 -0.041 0.000 1.105 425 N HN 0.403 nan 8.380 nan 0.000 0.470 426 P HA 0.160 nan 4.420 nan 0.000 0.272 426 P C -2.576 174.657 177.300 -0.110 0.000 1.223 426 P CA -1.079 61.726 63.100 -0.491 0.000 0.784 426 P CB -0.118 30.916 31.700 -1.110 0.000 0.923 427 P HA 0.103 nan 4.420 nan 0.000 0.269 427 P C 0.499 177.934 177.300 0.226 0.000 1.215 427 P CA 0.104 63.297 63.100 0.154 0.000 0.780 427 P CB 1.050 32.900 31.700 0.249 0.000 0.898 428 E N 0.184 120.478 120.200 0.157 0.000 2.076 428 E HA -0.024 4.326 4.350 0.001 0.000 0.190 428 E C 0.659 177.414 176.600 0.258 0.000 0.979 428 E CA 1.051 57.542 56.400 0.151 0.000 0.807 428 E CB -0.075 29.674 29.700 0.081 0.000 0.761 428 E HN 0.663 nan 8.360 nan 0.000 0.454 429 T N -2.928 111.743 114.554 0.195 0.000 2.883 429 T HA 0.456 4.807 4.350 0.001 0.000 0.296 429 T C 0.516 175.228 174.700 0.020 0.000 1.117 429 T CA -0.830 61.335 62.100 0.107 0.000 1.006 429 T CB 1.349 70.264 68.868 0.080 0.000 1.191 429 T HN -0.049 nan 8.240 nan 0.000 0.508 430 L N 0.291 121.424 121.223 -0.150 0.000 2.470 430 L HA 0.349 4.689 4.340 0.001 0.000 0.219 430 L C 0.612 177.325 176.870 -0.261 0.000 1.071 430 L CA -0.290 54.369 54.840 -0.301 0.000 0.850 430 L CB -0.733 41.097 42.059 -0.382 0.000 1.040 430 L HN 0.840 nan 8.230 nan 0.000 0.475 431 N N 0.000 118.639 118.700 -0.102 0.000 1.763 431 N HA 0.000 4.741 4.740 0.001 0.000 0.220 431 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 431 N CB 0.000 38.507 38.487 0.034 0.000 1.341 431 N HN 0.000 nan 8.380 nan 0.000 0.667