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 1okv_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.187 176.094 0.155 0.000 1.182 175 V CA 0.000 62.387 62.300 0.144 0.000 1.235 175 V CB 0.000 31.923 31.823 0.167 0.000 1.184 176 P HA -0.008 nan 4.420 nan 0.000 0.316 176 P C 0.404 177.712 177.300 0.012 0.000 1.508 176 P CA 0.871 64.048 63.100 0.128 0.000 0.741 176 P CB -0.103 31.642 31.700 0.074 0.000 1.593 177 D N -2.388 117.923 120.400 -0.150 0.000 2.348 177 D HA -0.027 4.614 4.640 0.001 0.000 0.211 177 D C 0.751 176.764 176.300 -0.479 0.000 0.998 177 D CA 0.867 54.653 54.000 -0.357 0.000 0.873 177 D CB -0.175 40.286 40.800 -0.565 0.000 0.925 177 D HN 0.334 nan 8.370 nan 0.000 0.524 178 Y N -1.785 118.561 120.300 0.077 0.000 2.445 178 Y HA 0.182 4.733 4.550 0.001 0.000 0.247 178 Y C 1.845 177.807 175.900 0.105 0.000 1.129 178 Y CA -0.338 57.802 58.100 0.067 0.000 1.251 178 Y CB -0.422 38.056 38.460 0.030 0.000 1.176 178 Y HN 0.054 nan 8.280 nan 0.000 0.522 179 H N 0.977 120.142 119.070 0.157 0.000 2.321 179 H HA -0.200 4.356 4.556 0.001 0.000 0.295 179 H C 1.857 177.287 175.328 0.169 0.000 1.102 179 H CA 2.565 58.704 56.048 0.151 0.000 1.266 179 H CB 0.319 30.153 29.762 0.120 0.000 1.363 179 H HN 0.383 nan 8.280 nan 0.000 0.492 180 E N -0.230 120.156 120.200 0.311 0.000 2.017 180 E HA -0.180 4.171 4.350 0.001 0.000 0.193 180 E C 2.015 178.741 176.600 0.211 0.000 0.997 180 E CA 1.376 57.926 56.400 0.249 0.000 0.804 180 E CB 0.029 29.826 29.700 0.161 0.000 0.757 180 E HN 0.609 nan 8.360 nan 0.000 0.448 181 D N 0.464 120.972 120.400 0.178 0.000 2.123 181 D HA -0.171 4.470 4.640 0.001 0.000 0.196 181 D C 2.066 178.467 176.300 0.168 0.000 0.992 181 D CA 0.971 55.071 54.000 0.166 0.000 0.833 181 D CB -0.256 40.649 40.800 0.175 0.000 0.954 181 D HN 0.221 nan 8.370 nan 0.000 0.455 182 I N 0.709 121.368 120.570 0.149 0.000 2.142 182 I HA -0.269 3.901 4.170 0.001 0.000 0.240 182 I C 2.601 178.760 176.117 0.070 0.000 1.078 182 I CA 1.120 62.482 61.300 0.103 0.000 1.343 182 I CB -0.393 37.624 38.000 0.029 0.000 1.046 182 I HN 0.139 nan 8.210 nan 0.000 0.405 183 H N 0.839 119.907 119.070 -0.003 0.000 2.387 183 H HA -0.162 4.394 4.556 0.001 0.000 0.299 183 H C 2.094 177.501 175.328 0.132 0.000 1.099 183 H CA 2.124 58.195 56.048 0.039 0.000 1.315 183 H CB 0.071 29.872 29.762 0.065 0.000 1.380 183 H HN 0.259 nan 8.280 nan 0.000 0.513 184 T N 0.265 114.850 114.554 0.052 0.000 2.777 184 T HA -0.173 4.178 4.350 0.001 0.000 0.266 184 T C 1.723 176.459 174.700 0.060 0.000 1.040 184 T CA 1.393 63.521 62.100 0.046 0.000 1.141 184 T CB -0.625 68.319 68.868 0.127 0.000 0.868 184 T HN 0.419 nan 8.240 nan 0.000 0.444 185 Y N 1.629 121.914 120.300 -0.025 0.000 2.242 185 Y HA 0.068 4.618 4.550 0.001 0.000 0.291 185 Y C 1.913 177.792 175.900 -0.035 0.000 1.137 185 Y CA 0.819 58.908 58.100 -0.018 0.000 1.181 185 Y CB -0.483 37.972 38.460 -0.008 0.000 0.989 185 Y HN 0.117 nan 8.280 nan 0.000 0.527 186 L N -0.371 120.776 121.223 -0.128 0.000 2.141 186 L HA -0.190 4.151 4.340 0.001 0.000 0.209 186 L C 2.552 179.403 176.870 -0.031 0.000 1.094 186 L CA 0.966 55.675 54.840 -0.219 0.000 0.763 186 L CB -0.469 41.342 42.059 -0.413 0.000 0.908 186 L HN 0.082 nan 8.230 nan 0.000 0.437 187 R N 0.081 120.581 120.500 0.000 0.000 2.115 187 R HA -0.162 4.179 4.340 0.001 0.000 0.230 187 R C 2.030 178.324 176.300 -0.009 0.000 1.111 187 R CA 1.059 57.192 56.100 0.055 0.000 0.976 187 R CB -0.329 29.933 30.300 -0.063 0.000 0.870 187 R HN 0.492 nan 8.270 nan 0.000 0.445 188 E N 0.082 120.237 120.200 -0.076 0.000 2.106 188 E HA -0.120 4.230 4.350 0.001 0.000 0.192 188 E C 1.474 177.985 176.600 -0.147 0.000 0.984 188 E CA 0.834 57.179 56.400 -0.090 0.000 0.806 188 E CB 0.220 29.874 29.700 -0.076 0.000 0.750 188 E HN 0.059 nan 8.360 nan 0.000 0.458 189 M N 0.752 120.192 119.600 -0.266 0.000 2.447 189 M HA -0.042 4.438 4.480 0.001 0.000 0.264 189 M C 2.016 178.262 176.300 -0.089 0.000 1.095 189 M CA 0.967 56.123 55.300 -0.241 0.000 1.125 189 M CB -0.633 31.721 32.600 -0.409 0.000 1.389 189 M HN 0.234 nan 8.290 nan 0.000 0.459 190 E N 0.437 120.628 120.200 -0.015 0.000 2.150 190 E HA -0.105 4.245 4.350 0.001 0.000 0.193 190 E C 1.687 178.308 176.600 0.036 0.000 0.985 190 E CA 1.260 57.696 56.400 0.060 0.000 0.814 190 E CB -0.266 29.542 29.700 0.180 0.000 0.752 190 E HN 0.249 nan 8.360 nan 0.000 0.466 191 V N 1.314 121.238 119.914 0.016 0.000 2.548 191 V HA -0.176 3.944 4.120 0.001 0.000 0.249 191 V C 2.061 178.157 176.094 0.004 0.000 1.055 191 V CA 2.020 64.328 62.300 0.014 0.000 1.065 191 V CB -0.338 31.492 31.823 0.011 0.000 0.681 191 V HN 0.233 nan 8.190 nan 0.000 0.462 192 K N -1.075 119.318 120.400 -0.012 0.000 2.366 192 K HA 0.005 4.325 4.320 0.001 0.000 0.198 192 K C 1.399 177.995 176.600 -0.007 0.000 1.044 192 K CA 0.837 57.116 56.287 -0.013 0.000 0.973 192 K CB -0.096 32.388 32.500 -0.027 0.000 0.767 192 K HN 0.385 nan 8.250 nan 0.000 0.475 193 C N 1.561 120.861 119.300 0.000 0.000 2.668 193 C HA 0.229 4.690 4.460 0.001 0.000 0.301 193 C C 0.393 175.402 174.990 0.031 0.000 1.351 193 C CA -0.882 58.144 59.018 0.013 0.000 1.757 193 C CB -1.046 26.703 27.740 0.015 0.000 2.179 193 C HN 0.232 nan 8.230 nan 0.000 0.586 194 K N 2.284 122.701 120.400 0.028 0.000 2.174 194 K HA 0.387 4.708 4.320 0.001 0.000 0.275 194 K C -2.474 174.148 176.600 0.037 0.000 1.015 194 K CA -0.752 55.559 56.287 0.039 0.000 0.933 194 K CB 1.044 33.563 32.500 0.032 0.000 1.025 194 K HN 0.103 nan 8.250 nan 0.000 0.463 195 P HA 0.292 nan 4.420 nan 0.000 0.283 195 P C -1.479 175.874 177.300 0.089 0.000 1.278 195 P CA -0.847 62.291 63.100 0.064 0.000 0.834 195 P CB 0.582 32.348 31.700 0.110 0.000 1.150 196 K N 0.494 120.953 120.400 0.098 0.000 2.419 196 K HA 0.048 4.368 4.320 0.001 0.000 0.282 196 K C 1.255 177.951 176.600 0.160 0.000 1.056 196 K CA 0.227 56.580 56.287 0.109 0.000 1.035 196 K CB -0.834 31.729 32.500 0.104 0.000 0.921 196 K HN 0.196 nan 8.250 nan 0.000 0.472 197 V N 1.776 121.727 119.914 0.062 0.000 2.287 197 V HA -0.228 3.892 4.120 0.001 0.000 0.248 197 V C 1.991 178.063 176.094 -0.036 0.000 1.053 197 V CA 2.151 64.452 62.300 0.002 0.000 1.027 197 V CB -1.356 30.436 31.823 -0.052 0.000 0.646 197 V HN 0.771 nan 8.190 nan 0.000 0.447 198 G N 0.171 108.963 108.800 -0.013 0.000 2.432 198 G HA2 -0.329 3.632 3.960 0.001 0.000 0.219 198 G HA3 -0.329 3.632 3.960 0.001 0.000 0.219 198 G C 1.389 176.261 174.900 -0.046 0.000 1.135 198 G CA 1.170 46.247 45.100 -0.039 0.000 0.767 198 G HN 0.848 nan 8.290 nan 0.000 0.550 199 Y N 0.827 121.114 120.300 -0.022 0.000 2.261 199 Y HA -0.399 4.151 4.550 0.001 0.000 0.264 199 Y C 2.290 178.183 175.900 -0.011 0.000 1.313 199 Y CA 2.318 60.408 58.100 -0.017 0.000 1.079 199 Y CB -0.895 37.558 38.460 -0.012 0.000 0.888 199 Y HN 0.242 nan 8.280 nan 0.000 0.523 200 M N 1.782 121.105 119.600 -0.462 0.000 2.213 200 M HA -0.114 4.367 4.480 0.001 0.000 0.263 200 M C 2.194 178.445 176.300 -0.082 0.000 1.062 200 M CA 2.312 57.444 55.300 -0.280 0.000 1.105 200 M CB -0.590 31.773 32.600 -0.395 0.000 1.385 200 M HN 0.611 nan 8.290 nan 0.000 0.417 201 K N -0.693 119.658 120.400 -0.081 0.000 2.057 201 K HA -0.179 4.142 4.320 0.001 0.000 0.207 201 K C 1.167 177.763 176.600 -0.005 0.000 1.049 201 K CA 1.589 57.852 56.287 -0.041 0.000 0.931 201 K CB -0.528 31.946 32.500 -0.043 0.000 0.714 201 K HN 0.197 nan 8.250 nan 0.000 0.440 202 K N 0.848 121.261 120.400 0.021 0.000 2.596 202 K HA 0.079 4.399 4.320 0.001 0.000 0.211 202 K C -0.413 176.216 176.600 0.048 0.000 1.046 202 K CA -0.124 56.181 56.287 0.031 0.000 1.202 202 K CB 0.546 33.067 32.500 0.034 0.000 0.925 202 K HN 0.106 nan 8.250 nan 0.000 0.486 203 Q N 0.482 120.316 119.800 0.056 0.000 2.381 203 Q HA 0.218 4.558 4.340 0.001 0.000 0.263 203 Q C -2.215 173.809 176.000 0.041 0.000 1.030 203 Q CA -2.231 53.614 55.803 0.069 0.000 0.772 203 Q CB 1.346 30.165 28.738 0.136 0.000 1.232 203 Q HN -0.108 nan 8.270 nan 0.000 0.476 204 P HA 0.052 nan 4.420 nan 0.000 0.233 204 P C -0.230 177.081 177.300 0.019 0.000 1.167 204 P CA 0.716 63.827 63.100 0.018 0.000 0.770 204 P CB 0.599 32.307 31.700 0.013 0.000 0.837 205 D N -1.828 118.589 120.400 0.028 0.000 2.473 205 D HA 0.185 4.826 4.640 0.001 0.000 0.242 205 D C 0.465 176.784 176.300 0.032 0.000 1.106 205 D CA 0.088 54.103 54.000 0.026 0.000 0.854 205 D CB 0.426 41.242 40.800 0.027 0.000 1.192 205 D HN 0.003 nan 8.370 nan 0.000 0.503 206 I N -0.369 120.229 120.570 0.046 0.000 2.822 206 I HA 0.408 4.579 4.170 0.001 0.000 0.312 206 I C 0.175 176.319 176.117 0.044 0.000 1.011 206 I CA -0.387 60.946 61.300 0.055 0.000 1.105 206 I CB 2.258 40.309 38.000 0.086 0.000 1.291 206 I HN -0.251 nan 8.210 nan 0.000 0.474 207 T N 0.846 115.422 114.554 0.037 0.000 2.816 207 T HA 0.242 4.593 4.350 0.001 0.000 0.299 207 T C 0.501 175.208 174.700 0.012 0.000 1.230 207 T CA -0.537 61.569 62.100 0.010 0.000 1.007 207 T CB 1.381 70.250 68.868 0.002 0.000 1.289 207 T HN 0.642 nan 8.240 nan 0.000 0.508 208 N N 0.400 119.090 118.700 -0.017 0.000 2.094 208 N HA -0.144 4.596 4.740 0.001 0.000 0.191 208 N C 1.925 177.450 175.510 0.026 0.000 1.023 208 N CA 1.489 54.533 53.050 -0.010 0.000 0.857 208 N CB -0.002 38.462 38.487 -0.037 0.000 1.013 208 N HN 0.364 nan 8.380 nan 0.000 0.426 209 S N 0.569 116.280 115.700 0.018 0.000 2.402 209 S HA -0.076 4.395 4.470 0.001 0.000 0.229 209 S C 1.855 176.480 174.600 0.042 0.000 1.021 209 S CA 0.920 59.136 58.200 0.026 0.000 0.974 209 S CB -0.111 63.090 63.200 0.002 0.000 0.800 209 S HN 0.303 nan 8.310 nan 0.000 0.484 210 M N 0.294 119.918 119.600 0.039 0.000 2.236 210 M HA 0.112 4.593 4.480 0.001 0.000 0.266 210 M C 2.317 178.660 176.300 0.071 0.000 1.070 210 M CA 1.138 56.467 55.300 0.047 0.000 1.137 210 M CB -0.653 31.969 32.600 0.038 0.000 1.378 210 M HN 0.124 nan 8.290 nan 0.000 0.426 211 R N 1.342 121.890 120.500 0.080 0.000 2.105 211 R HA -0.117 4.224 4.340 0.001 0.000 0.239 211 R C 2.235 178.597 176.300 0.103 0.000 1.135 211 R CA 1.691 57.852 56.100 0.102 0.000 0.967 211 R CB -0.306 30.060 30.300 0.109 0.000 0.861 211 R HN 0.479 nan 8.270 nan 0.000 0.442 212 A N 1.073 123.952 122.820 0.099 0.000 1.877 212 A HA -0.146 4.175 4.320 0.001 0.000 0.216 212 A C 2.140 179.800 177.584 0.127 0.000 1.186 212 A CA 1.429 53.539 52.037 0.122 0.000 0.620 212 A CB -0.476 18.620 19.000 0.159 0.000 0.822 212 A HN 0.347 nan 8.150 nan 0.000 0.443 213 I N -0.806 119.832 120.570 0.114 0.000 2.286 213 I HA -0.241 3.930 4.170 0.001 0.000 0.248 213 I C 2.434 178.649 176.117 0.163 0.000 1.115 213 I CA 1.275 62.646 61.300 0.118 0.000 1.392 213 I CB -0.229 37.813 38.000 0.069 0.000 1.065 213 I HN 0.426 nan 8.210 nan 0.000 0.418 214 L N 0.190 121.507 121.223 0.156 0.000 2.027 214 L HA -0.138 4.203 4.340 0.001 0.000 0.206 214 L C 2.378 179.416 176.870 0.279 0.000 1.074 214 L CA 1.706 56.688 54.840 0.236 0.000 0.745 214 L CB -0.312 41.853 42.059 0.177 0.000 0.898 214 L HN -0.038 nan 8.230 nan 0.000 0.433 215 V N -0.170 119.844 119.914 0.167 0.000 2.427 215 V HA -0.291 3.829 4.120 0.001 0.000 0.248 215 V C 2.236 178.388 176.094 0.095 0.000 1.051 215 V CA 1.936 64.297 62.300 0.102 0.000 1.048 215 V CB -0.826 31.023 31.823 0.044 0.000 0.666 215 V HN 0.595 nan 8.190 nan 0.000 0.456 216 D N -1.185 119.291 120.400 0.127 0.000 2.144 216 D HA -0.263 4.377 4.640 0.001 0.000 0.199 216 D C 1.893 178.299 176.300 0.177 0.000 0.984 216 D CA 1.360 55.432 54.000 0.120 0.000 0.834 216 D CB -0.183 40.695 40.800 0.129 0.000 0.955 216 D HN 0.555 nan 8.370 nan 0.000 0.465 217 W N 0.785 122.111 121.300 0.043 0.000 2.388 217 W HA -0.025 4.635 4.660 0.001 0.000 0.294 217 W C 1.537 178.091 176.519 0.058 0.000 1.212 217 W CA 1.026 58.401 57.345 0.051 0.000 1.271 217 W CB -0.365 29.126 29.460 0.052 0.000 1.126 217 W HN 0.018 nan 8.180 nan 0.000 0.535 218 L N -0.084 121.091 121.223 -0.079 0.000 2.201 218 L HA -0.203 4.138 4.340 0.001 0.000 0.212 218 L C 2.267 179.025 176.870 -0.187 0.000 1.105 218 L CA 0.785 55.454 54.840 -0.284 0.000 0.775 218 L CB -1.088 40.904 42.059 -0.111 0.000 0.913 218 L HN -0.172 nan 8.230 nan 0.000 0.440 219 V N 0.809 120.675 119.914 -0.080 0.000 2.392 219 V HA -0.276 3.844 4.120 0.001 0.000 0.249 219 V C 2.550 178.618 176.094 -0.042 0.000 1.059 219 V CA 2.236 64.517 62.300 -0.033 0.000 1.051 219 V CB -0.552 31.279 31.823 0.014 0.000 0.658 219 V HN 0.679 nan 8.190 nan 0.000 0.455 220 E N -0.364 119.789 120.200 -0.078 0.000 2.190 220 E HA -0.093 4.257 4.350 0.001 0.000 0.191 220 E C 2.112 178.643 176.600 -0.116 0.000 0.978 220 E CA 1.082 57.446 56.400 -0.061 0.000 0.839 220 E CB -0.271 29.434 29.700 0.008 0.000 0.787 220 E HN 0.379 nan 8.360 nan 0.000 0.473 221 V N 2.095 121.833 119.914 -0.292 0.000 2.332 221 V HA -0.219 3.902 4.120 0.001 0.000 0.248 221 V C 2.587 178.651 176.094 -0.050 0.000 1.055 221 V CA 2.104 64.255 62.300 -0.248 0.000 1.038 221 V CB -1.053 30.424 31.823 -0.577 0.000 0.651 221 V HN 0.551 nan 8.190 nan 0.000 0.450 222 G N -0.516 108.237 108.800 -0.079 0.000 2.440 222 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 222 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 222 G C 1.505 176.416 174.900 0.018 0.000 1.154 222 G CA 0.812 45.909 45.100 -0.005 0.000 0.767 222 G HN 0.501 nan 8.290 nan 0.000 0.552 223 E N 0.288 120.487 120.200 -0.001 0.000 2.072 223 E HA -0.082 4.269 4.350 0.001 0.000 0.190 223 E C 2.388 178.957 176.600 -0.051 0.000 0.982 223 E CA 1.044 57.438 56.400 -0.010 0.000 0.803 223 E CB -0.232 29.466 29.700 -0.002 0.000 0.755 223 E HN 0.438 nan 8.360 nan 0.000 0.453 224 E N 0.286 120.446 120.200 -0.067 0.000 2.097 224 E HA -0.186 4.165 4.350 0.001 0.000 0.196 224 E C 0.941 177.284 176.600 -0.427 0.000 1.000 224 E CA 1.285 57.557 56.400 -0.213 0.000 0.804 224 E CB -0.212 29.392 29.700 -0.160 0.000 0.740 224 E HN 0.302 nan 8.360 nan 0.000 0.454 225 Y N 0.031 120.263 120.300 -0.113 0.000 2.524 225 Y HA 0.337 4.887 4.550 0.000 0.000 0.266 225 Y C -0.211 175.625 175.900 -0.105 0.000 1.180 225 Y CA -0.174 57.847 58.100 -0.131 0.000 1.244 225 Y CB 0.132 38.473 38.460 -0.198 0.000 1.125 225 Y HN -0.157 nan 8.280 nan 0.000 0.524 226 K N 0.970 121.363 120.400 -0.011 0.000 3.689 226 K HA -0.201 4.119 4.320 0.001 0.000 0.276 226 K C -0.879 175.728 176.600 0.011 0.000 0.932 226 K CA 0.267 56.545 56.287 -0.014 0.000 0.758 226 K CB -1.827 30.649 32.500 -0.041 0.000 1.500 226 K HN 0.358 nan 8.250 nan 0.000 0.448 227 L N 0.906 122.149 121.223 0.033 0.000 2.375 227 L HA 0.263 4.604 4.340 0.001 0.000 0.268 227 L C 1.085 177.987 176.870 0.053 0.000 1.058 227 L CA -1.200 53.665 54.840 0.042 0.000 0.803 227 L CB 0.834 42.923 42.059 0.050 0.000 1.212 227 L HN 0.153 nan 8.230 nan 0.000 0.451 228 Q N 1.121 120.958 119.800 0.061 0.000 2.392 228 Q HA 0.051 4.391 4.340 0.001 0.000 0.262 228 Q C 0.507 176.568 176.000 0.101 0.000 1.003 228 Q CA -0.051 55.798 55.803 0.077 0.000 0.888 228 Q CB 0.577 29.359 28.738 0.073 0.000 1.260 228 Q HN 0.469 nan 8.270 nan 0.000 0.435 229 N N 1.762 120.541 118.700 0.132 0.000 2.223 229 N HA -0.198 4.542 4.740 0.001 0.000 0.185 229 N C 1.403 177.041 175.510 0.212 0.000 1.016 229 N CA 1.004 54.168 53.050 0.190 0.000 0.863 229 N CB 0.087 38.715 38.487 0.235 0.000 0.983 229 N HN 0.560 nan 8.380 nan 0.000 0.429 230 E N 0.764 121.033 120.200 0.114 0.000 2.085 230 E HA -0.105 4.246 4.350 0.001 0.000 0.194 230 E C 1.514 178.170 176.600 0.094 0.000 0.994 230 E CA 1.492 57.937 56.400 0.074 0.000 0.801 230 E CB -0.436 29.291 29.700 0.046 0.000 0.743 230 E HN 0.252 nan 8.360 nan 0.000 0.453 231 T N 1.804 116.410 114.554 0.087 0.000 2.720 231 T HA -0.147 4.203 4.350 0.001 0.000 0.268 231 T C 1.681 176.384 174.700 0.004 0.000 1.037 231 T CA 1.228 63.361 62.100 0.056 0.000 1.144 231 T CB -0.346 68.567 68.868 0.073 0.000 0.864 231 T HN 0.192 nan 8.240 nan 0.000 0.444 232 L N 0.513 121.760 121.223 0.041 0.000 2.046 232 L HA -0.154 4.187 4.340 0.001 0.000 0.208 232 L C 2.255 179.090 176.870 -0.057 0.000 1.077 232 L CA 2.163 56.998 54.840 -0.008 0.000 0.747 232 L CB -0.793 41.277 42.059 0.018 0.000 0.896 232 L HN 0.322 nan 8.230 nan 0.000 0.432 233 H N -0.036 118.995 119.070 -0.066 0.000 2.353 233 H HA -0.135 4.421 4.556 0.001 0.000 0.300 233 H C 2.335 177.559 175.328 -0.173 0.000 1.090 233 H CA 1.965 57.963 56.048 -0.084 0.000 1.327 233 H CB -0.242 29.491 29.762 -0.049 0.000 1.383 233 H HN 0.267 nan 8.280 nan 0.000 0.508 234 L N -0.350 120.799 121.223 -0.124 0.000 2.079 234 L HA -0.204 4.137 4.340 0.001 0.000 0.210 234 L C 2.634 178.941 176.870 -0.938 0.000 1.081 234 L CA 0.994 55.556 54.840 -0.462 0.000 0.752 234 L CB -0.481 41.328 42.059 -0.417 0.000 0.896 234 L HN 0.350 nan 8.230 nan 0.000 0.433 235 A N -0.654 121.811 122.820 -0.591 0.000 1.969 235 A HA -0.122 4.199 4.320 0.001 0.000 0.218 235 A C 2.298 179.729 177.584 -0.255 0.000 1.169 235 A CA 1.542 53.306 52.037 -0.455 0.000 0.635 235 A CB -0.631 18.249 19.000 -0.200 0.000 0.810 235 A HN 0.211 nan 8.150 nan 0.000 0.445 236 V N 1.070 120.869 119.914 -0.190 0.000 2.307 236 V HA -0.257 3.863 4.120 0.001 0.000 0.245 236 V C 2.502 178.573 176.094 -0.038 0.000 1.045 236 V CA 1.994 64.244 62.300 -0.084 0.000 1.024 236 V CB -0.972 30.798 31.823 -0.088 0.000 0.651 236 V HN 0.778 nan 8.190 nan 0.000 0.449 237 N N -0.144 118.514 118.700 -0.070 0.000 2.094 237 N HA -0.248 4.493 4.740 0.001 0.000 0.191 237 N C 1.969 177.561 175.510 0.137 0.000 1.023 237 N CA 2.033 55.099 53.050 0.026 0.000 0.857 237 N CB -0.177 38.321 38.487 0.018 0.000 1.013 237 N HN 0.504 nan 8.380 nan 0.000 0.426 238 Y N 1.286 121.562 120.300 -0.039 0.000 2.200 238 Y HA -0.018 4.532 4.550 0.001 0.000 0.290 238 Y C 2.514 178.400 175.900 -0.022 0.000 1.137 238 Y CA 0.197 58.266 58.100 -0.052 0.000 1.163 238 Y CB -0.890 37.511 38.460 -0.098 0.000 0.988 238 Y HN 0.055 nan 8.280 nan 0.000 0.518 239 I N 0.082 120.729 120.570 0.128 0.000 2.179 239 I HA -0.304 3.866 4.170 0.001 0.000 0.242 239 I C 1.984 178.141 176.117 0.066 0.000 1.088 239 I CA 1.651 62.997 61.300 0.075 0.000 1.357 239 I CB -0.341 37.690 38.000 0.052 0.000 1.051 239 I HN 0.143 nan 8.210 nan 0.000 0.409 240 D N 0.723 121.155 120.400 0.054 0.000 2.097 240 D HA -0.159 4.481 4.640 0.001 0.000 0.195 240 D C 2.296 178.491 176.300 -0.175 0.000 0.989 240 D CA 1.228 55.209 54.000 -0.030 0.000 0.827 240 D CB -0.325 40.573 40.800 0.162 0.000 0.966 240 D HN 0.280 nan 8.370 nan 0.000 0.456 241 R N -0.515 119.969 120.500 -0.027 0.000 2.152 241 R HA -0.093 4.248 4.340 0.001 0.000 0.232 241 R C 2.097 178.355 176.300 -0.071 0.000 1.117 241 R CA 0.570 56.643 56.100 -0.045 0.000 0.981 241 R CB -0.246 30.064 30.300 0.017 0.000 0.870 241 R HN 0.185 nan 8.270 nan 0.000 0.451 242 F N 0.522 120.370 119.950 -0.170 0.000 2.219 242 F HA 0.044 4.572 4.527 0.001 0.000 0.294 242 F C 1.537 177.212 175.800 -0.208 0.000 1.086 242 F CA 0.966 58.871 58.000 -0.158 0.000 1.330 242 F CB 0.123 39.056 39.000 -0.112 0.000 1.047 242 F HN -0.144 nan 8.300 nan 0.000 0.495 243 L N -0.555 120.577 121.223 -0.152 0.000 2.478 243 L HA -0.082 4.259 4.340 0.001 0.000 0.223 243 L C 2.183 178.736 176.870 -0.527 0.000 1.140 243 L CA 0.623 55.276 54.840 -0.312 0.000 0.842 243 L CB -0.812 41.059 42.059 -0.313 0.000 0.953 243 L HN 0.071 nan 8.230 nan 0.000 0.452 244 S N -0.176 115.177 115.700 -0.577 0.000 2.423 244 S HA -0.101 4.369 4.470 0.001 0.000 0.231 244 S C 2.026 176.500 174.600 -0.211 0.000 1.014 244 S CA 1.520 59.508 58.200 -0.354 0.000 0.965 244 S CB 0.028 63.092 63.200 -0.226 0.000 0.785 244 S HN 0.584 nan 8.310 nan 0.000 0.495 245 S N -0.309 115.228 115.700 -0.272 0.000 2.520 245 S HA 0.372 4.842 4.470 0.001 0.000 0.219 245 S C 0.350 174.781 174.600 -0.280 0.000 1.028 245 S CA -0.193 57.862 58.200 -0.242 0.000 0.921 245 S CB 0.201 63.254 63.200 -0.244 0.000 0.844 245 S HN 0.179 nan 8.310 nan 0.000 0.495 246 M N 2.402 121.765 119.600 -0.395 0.000 2.311 246 M HA 0.501 4.981 4.480 0.001 0.000 0.325 246 M C -0.885 175.303 176.300 -0.187 0.000 1.061 246 M CA -0.369 54.708 55.300 -0.371 0.000 0.957 246 M CB 1.374 33.516 32.600 -0.763 0.000 1.646 246 M HN -0.080 nan 8.290 nan 0.000 0.434 247 S N 2.152 117.795 115.700 -0.095 0.000 2.523 247 S HA 0.616 5.086 4.470 0.001 0.000 0.275 247 S C 0.017 174.626 174.600 0.016 0.000 1.281 247 S CA -0.703 57.484 58.200 -0.021 0.000 1.050 247 S CB 0.984 64.177 63.200 -0.012 0.000 0.937 247 S HN 0.499 nan 8.310 nan 0.000 0.492 248 V N 4.027 123.974 119.914 0.054 0.000 2.656 248 V HA 0.383 4.503 4.120 0.001 0.000 0.307 248 V C -0.379 175.753 176.094 0.063 0.000 1.051 248 V CA -0.885 61.463 62.300 0.080 0.000 0.893 248 V CB 1.725 33.626 31.823 0.129 0.000 0.999 248 V HN 0.623 nan 8.190 nan 0.000 0.426 249 L N 4.237 125.493 121.223 0.054 0.000 2.439 249 L HA 0.418 4.758 4.340 0.001 0.000 0.261 249 L C 1.750 178.650 176.870 0.050 0.000 1.153 249 L CA 0.135 55.002 54.840 0.045 0.000 0.808 249 L CB 0.911 42.993 42.059 0.038 0.000 1.126 249 L HN 0.798 nan 8.230 nan 0.000 0.460 250 R N 0.633 121.158 120.500 0.041 0.000 2.193 250 R HA -0.032 4.308 4.340 0.001 0.000 0.229 250 R C 1.311 177.638 176.300 0.045 0.000 1.110 250 R CA 1.281 57.405 56.100 0.039 0.000 0.988 250 R CB -0.713 29.602 30.300 0.026 0.000 0.871 250 R HN 0.723 nan 8.270 nan 0.000 0.458 251 G N 0.406 109.237 108.800 0.052 0.000 2.813 251 G HA2 -0.040 3.921 3.960 0.001 0.000 0.209 251 G HA3 -0.040 3.921 3.960 0.001 0.000 0.209 251 G C 1.024 176.016 174.900 0.154 0.000 1.150 251 G CA -0.107 45.035 45.100 0.071 0.000 0.785 251 G HN 0.118 nan 8.290 nan 0.000 0.535 252 K N -0.315 120.155 120.400 0.118 0.000 2.402 252 K HA 0.257 4.577 4.320 0.001 0.000 0.204 252 K C 1.721 178.331 176.600 0.016 0.000 1.056 252 K CA -0.448 55.891 56.287 0.087 0.000 1.069 252 K CB 0.392 32.915 32.500 0.039 0.000 0.888 252 K HN 0.223 nan 8.250 nan 0.000 0.546 253 L N 2.177 123.433 121.223 0.055 0.000 2.012 253 L HA -0.150 4.191 4.340 0.001 0.000 0.210 253 L C 2.278 179.159 176.870 0.018 0.000 1.073 253 L CA 1.985 56.849 54.840 0.039 0.000 0.748 253 L CB -0.349 41.742 42.059 0.054 0.000 0.891 253 L HN 0.229 nan 8.230 nan 0.000 0.431 254 Q N -1.452 118.384 119.800 0.060 0.000 2.364 254 Q HA -0.183 4.158 4.340 0.001 0.000 0.207 254 Q C 2.025 178.017 176.000 -0.013 0.000 0.970 254 Q CA 0.964 56.806 55.803 0.064 0.000 0.888 254 Q CB 0.002 28.763 28.738 0.039 0.000 0.951 254 Q HN 0.489 nan 8.270 nan 0.000 0.469 255 L N -0.781 120.230 121.223 -0.353 0.000 2.095 255 L HA -0.071 4.270 4.340 0.001 0.000 0.204 255 L C 2.008 178.672 176.870 -0.343 0.000 1.080 255 L CA 1.095 55.522 54.840 -0.688 0.000 0.759 255 L CB -0.497 40.934 42.059 -1.046 0.000 0.914 255 L HN -0.016 nan 8.230 nan 0.000 0.439 256 V N 0.246 119.995 119.914 -0.273 0.000 2.233 256 V HA -0.274 3.846 4.120 0.001 0.000 0.247 256 V C 2.566 178.536 176.094 -0.207 0.000 1.050 256 V CA 2.109 64.214 62.300 -0.325 0.000 1.010 256 V CB -1.479 30.177 31.823 -0.279 0.000 0.637 256 V HN 0.621 nan 8.190 nan 0.000 0.444 257 G N -1.791 106.976 108.800 -0.055 0.000 2.422 257 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 257 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 257 G C 1.730 176.675 174.900 0.076 0.000 1.146 257 G CA 1.469 46.601 45.100 0.053 0.000 0.769 257 G HN 0.443 nan 8.290 nan 0.000 0.547 258 T N 1.046 115.674 114.554 0.124 0.000 2.777 258 T HA 0.057 4.407 4.350 0.001 0.000 0.266 258 T C 2.785 177.410 174.700 -0.124 0.000 1.040 258 T CA 1.638 63.826 62.100 0.145 0.000 1.141 258 T CB -0.311 68.689 68.868 0.220 0.000 0.868 258 T HN 0.341 nan 8.240 nan 0.000 0.444 259 A N 0.935 123.649 122.820 -0.176 0.000 1.930 259 A HA 0.228 4.548 4.320 0.001 0.000 0.217 259 A C 2.555 180.006 177.584 -0.222 0.000 1.175 259 A CA 1.772 53.660 52.037 -0.248 0.000 0.627 259 A CB -0.922 17.923 19.000 -0.259 0.000 0.815 259 A HN 0.518 nan 8.150 nan 0.000 0.443 260 A N -1.262 121.471 122.820 -0.146 0.000 1.969 260 A HA -0.030 4.291 4.320 0.001 0.000 0.218 260 A C 2.124 179.685 177.584 -0.039 0.000 1.169 260 A CA 1.952 53.977 52.037 -0.021 0.000 0.635 260 A CB -0.407 18.593 19.000 0.001 0.000 0.810 260 A HN 0.491 nan 8.150 nan 0.000 0.445 261 M N -0.945 118.588 119.600 -0.110 0.000 2.254 261 M HA 0.015 4.495 4.480 0.001 0.000 0.265 261 M C 1.811 177.997 176.300 -0.189 0.000 1.066 261 M CA 1.147 56.402 55.300 -0.076 0.000 1.123 261 M CB -0.407 32.234 32.600 0.069 0.000 1.388 261 M HN 0.382 nan 8.290 nan 0.000 0.425 262 L N -0.276 120.567 121.223 -0.634 0.000 1.994 262 L HA -0.138 4.202 4.340 0.001 0.000 0.208 262 L C 2.028 178.774 176.870 -0.207 0.000 1.071 262 L CA 1.914 56.295 54.840 -0.764 0.000 0.745 262 L CB -0.824 40.683 42.059 -0.920 0.000 0.892 262 L HN 0.357 nan 8.230 nan 0.000 0.431 263 L N -0.562 120.590 121.223 -0.120 0.000 2.017 263 L HA -0.207 4.134 4.340 0.001 0.000 0.208 263 L C 2.657 179.642 176.870 0.192 0.000 1.073 263 L CA 1.420 56.277 54.840 0.029 0.000 0.745 263 L CB -0.799 41.254 42.059 -0.010 0.000 0.894 263 L HN 0.403 nan 8.230 nan 0.000 0.432 264 A N -1.179 121.769 122.820 0.214 0.000 1.933 264 A HA -0.202 4.119 4.320 0.001 0.000 0.218 264 A C 2.479 180.174 177.584 0.185 0.000 1.175 264 A CA 2.119 54.264 52.037 0.181 0.000 0.628 264 A CB -0.587 18.370 19.000 -0.072 0.000 0.814 264 A HN 0.395 nan 8.150 nan 0.000 0.444 265 S N -0.326 115.454 115.700 0.134 0.000 2.355 265 S HA -0.127 4.343 4.470 0.001 0.000 0.222 265 S C 1.936 176.629 174.600 0.154 0.000 1.031 265 S CA 1.555 59.846 58.200 0.153 0.000 0.993 265 S CB -0.227 63.102 63.200 0.215 0.000 0.859 265 S HN 0.634 nan 8.310 nan 0.000 0.453 266 K N 0.140 120.626 120.400 0.143 0.000 2.152 266 K HA -0.092 4.228 4.320 0.001 0.000 0.206 266 K C 1.805 178.510 176.600 0.174 0.000 1.048 266 K CA 1.349 57.719 56.287 0.140 0.000 0.933 266 K CB -0.240 32.327 32.500 0.112 0.000 0.721 266 K HN 0.366 nan 8.250 nan 0.000 0.447 267 F N 1.387 121.388 119.950 0.085 0.000 2.187 267 F HA -0.111 4.416 4.527 0.001 0.000 0.295 267 F C 2.246 178.092 175.800 0.077 0.000 1.091 267 F CA 1.314 59.369 58.000 0.091 0.000 1.308 267 F CB 0.266 39.345 39.000 0.132 0.000 1.030 267 F HN -0.094 nan 8.300 nan 0.000 0.487 268 E N 0.097 120.456 120.200 0.266 0.000 2.244 268 E HA 0.034 4.385 4.350 0.001 0.000 0.196 268 E C 0.380 177.031 176.600 0.084 0.000 0.939 268 E CA 0.195 56.697 56.400 0.169 0.000 0.884 268 E CB -0.071 29.785 29.700 0.259 0.000 0.850 268 E HN 0.199 nan 8.360 nan 0.000 0.481 269 E N 0.393 120.649 120.200 0.094 0.000 2.373 269 E HA 0.076 4.427 4.350 0.001 0.000 0.263 269 E C 1.306 177.957 176.600 0.086 0.000 1.073 269 E CA -0.093 56.353 56.400 0.077 0.000 0.894 269 E CB 1.006 30.746 29.700 0.066 0.000 1.008 269 E HN 0.189 nan 8.360 nan 0.000 0.420 270 I N 0.954 121.592 120.570 0.113 0.000 2.202 270 I HA -0.244 3.927 4.170 0.001 0.000 0.242 270 I C 0.451 176.750 176.117 0.303 0.000 1.091 270 I CA 1.281 62.689 61.300 0.179 0.000 1.368 270 I CB 0.003 38.133 38.000 0.217 0.000 1.058 270 I HN 0.431 nan 8.210 nan 0.000 0.410 271 Y N -0.040 120.282 120.300 0.036 0.000 2.386 271 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 271 Y C -2.975 172.964 175.900 0.064 0.000 1.002 271 Y CA -4.543 53.583 58.100 0.043 0.000 1.068 271 Y CB -0.720 37.761 38.460 0.035 0.000 1.203 271 Y HN -0.183 nan 8.280 nan 0.000 0.443 272 P HA 0.290 nan 4.420 nan 0.000 0.272 272 P C -2.616 174.694 177.300 0.017 0.000 1.240 272 P CA -1.129 62.010 63.100 0.066 0.000 0.791 272 P CB 0.425 32.208 31.700 0.137 0.000 0.978 273 P HA 0.116 nan 4.420 nan 0.000 0.272 273 P C -0.081 177.267 177.300 0.080 0.000 1.223 273 P CA 0.016 63.065 63.100 -0.086 0.000 0.784 273 P CB 0.309 31.698 31.700 -0.520 0.000 0.923 274 E N 0.369 120.597 120.200 0.047 0.000 2.418 274 E HA 0.005 4.355 4.350 0.001 0.000 0.261 274 E C 0.995 177.705 176.600 0.184 0.000 1.070 274 E CA -0.504 55.959 56.400 0.105 0.000 0.931 274 E CB 0.361 30.108 29.700 0.077 0.000 0.954 274 E HN 0.077 nan 8.360 nan 0.000 0.439 275 V N 2.069 122.094 119.914 0.185 0.000 2.287 275 V HA -0.327 3.794 4.120 0.001 0.000 0.248 275 V C 2.232 178.457 176.094 0.218 0.000 1.053 275 V CA 2.501 64.931 62.300 0.217 0.000 1.027 275 V CB -0.883 31.011 31.823 0.119 0.000 0.646 275 V HN 0.874 nan 8.190 nan 0.000 0.447 276 A N -0.616 122.292 122.820 0.147 0.000 1.986 276 A HA -0.241 4.080 4.320 0.001 0.000 0.220 276 A C 2.186 179.861 177.584 0.151 0.000 1.171 276 A CA 1.820 53.939 52.037 0.137 0.000 0.640 276 A CB -0.393 18.667 19.000 0.100 0.000 0.811 276 A HN 0.543 nan 8.150 nan 0.000 0.451 277 E N -0.659 119.592 120.200 0.085 0.000 2.072 277 E HA -0.115 4.236 4.350 0.001 0.000 0.190 277 E C 1.659 178.241 176.600 -0.031 0.000 0.982 277 E CA 0.852 57.262 56.400 0.016 0.000 0.803 277 E CB -0.508 29.098 29.700 -0.156 0.000 0.755 277 E HN 0.698 nan 8.360 nan 0.000 0.453 278 F N 0.644 120.567 119.950 -0.045 0.000 2.161 278 F HA -0.190 4.338 4.527 0.001 0.000 0.300 278 F C 2.439 178.310 175.800 0.119 0.000 1.089 278 F CA 0.761 58.757 58.000 -0.007 0.000 1.282 278 F CB -0.617 38.367 39.000 -0.026 0.000 1.010 278 F HN -0.124 nan 8.300 nan 0.000 0.485 279 V N -0.901 119.193 119.914 0.300 0.000 2.307 279 V HA -0.316 3.804 4.120 0.001 0.000 0.245 279 V C 2.067 178.294 176.094 0.221 0.000 1.045 279 V CA 1.893 64.341 62.300 0.246 0.000 1.024 279 V CB -1.029 30.913 31.823 0.199 0.000 0.651 279 V HN 0.406 nan 8.190 nan 0.000 0.449 280 Y N 2.295 122.672 120.300 0.128 0.000 2.114 280 Y HA -0.296 4.255 4.550 0.002 0.000 0.282 280 Y C 2.163 178.152 175.900 0.149 0.000 1.165 280 Y CA 2.318 60.488 58.100 0.116 0.000 1.148 280 Y CB -0.519 38.003 38.460 0.105 0.000 0.972 280 Y HN 0.379 nan 8.280 nan 0.000 0.504 281 I N -0.334 120.265 120.570 0.049 0.000 2.850 281 I HA -0.149 4.021 4.170 0.001 0.000 0.266 281 I C 1.991 178.174 176.117 0.110 0.000 1.257 281 I CA 1.680 62.990 61.300 0.017 0.000 1.465 281 I CB -1.332 36.833 38.000 0.275 0.000 1.091 281 I HN 0.327 nan 8.210 nan 0.000 0.467 282 T N -3.155 111.456 114.554 0.095 0.000 3.081 282 T HA 0.069 4.420 4.350 0.001 0.000 0.255 282 T C 0.417 175.043 174.700 -0.123 0.000 1.113 282 T CA 0.280 62.392 62.100 0.021 0.000 1.082 282 T CB -0.593 68.321 68.868 0.077 0.000 0.939 282 T HN 0.344 nan 8.240 nan 0.000 0.506 283 D N 2.286 122.585 120.400 -0.168 0.000 2.718 283 D HA -0.102 4.538 4.640 0.001 0.000 0.242 283 D C -0.422 175.808 176.300 -0.115 0.000 1.123 283 D CA 0.989 54.892 54.000 -0.161 0.000 0.690 283 D CB -1.945 38.764 40.800 -0.151 0.000 1.059 283 D HN 0.541 nan 8.370 nan 0.000 0.429 284 D N -2.077 118.279 120.400 -0.072 0.000 2.737 284 D HA -0.263 4.377 4.640 0.001 0.000 0.233 284 D C 1.186 177.391 176.300 -0.157 0.000 1.155 284 D CA 1.454 55.419 54.000 -0.059 0.000 0.667 284 D CB -1.577 39.208 40.800 -0.024 0.000 1.060 284 D HN 0.597 nan 8.370 nan 0.000 0.427 285 T N -2.351 112.023 114.554 -0.301 0.000 3.118 285 T HA -0.020 4.330 4.350 0.001 0.000 0.260 285 T C 0.157 174.335 174.700 -0.870 0.000 1.139 285 T CA 0.706 62.455 62.100 -0.586 0.000 1.085 285 T CB 0.070 68.526 68.868 -0.686 0.000 0.934 285 T HN 0.266 nan 8.240 nan 0.000 0.518 286 Y N 0.741 121.041 120.300 -0.001 0.000 2.562 286 Y HA 0.496 5.046 4.550 0.001 0.000 0.345 286 Y C 0.323 176.237 175.900 0.024 0.000 1.045 286 Y CA -1.745 56.361 58.100 0.009 0.000 1.028 286 Y CB 1.302 39.769 38.460 0.011 0.000 1.297 286 Y HN 0.008 nan 8.280 nan 0.000 0.463 287 T N -2.136 112.528 114.554 0.183 0.000 2.918 287 T HA 0.245 4.595 4.350 0.001 0.000 0.283 287 T C 1.150 175.917 174.700 0.113 0.000 1.001 287 T CA -0.696 61.475 62.100 0.118 0.000 1.041 287 T CB 1.540 70.456 68.868 0.080 0.000 1.028 287 T HN 0.841 nan 8.240 nan 0.000 0.511 288 K N 1.211 121.669 120.400 0.096 0.000 2.059 288 K HA -0.257 4.063 4.320 0.001 0.000 0.212 288 K C 2.185 178.819 176.600 0.057 0.000 1.050 288 K CA 1.890 58.227 56.287 0.084 0.000 0.927 288 K CB -0.206 32.341 32.500 0.078 0.000 0.714 288 K HN 0.691 nan 8.250 nan 0.000 0.447 289 K N 0.305 120.733 120.400 0.047 0.000 2.026 289 K HA -0.158 4.163 4.320 0.001 0.000 0.208 289 K C 2.344 178.953 176.600 0.015 0.000 1.048 289 K CA 1.778 58.080 56.287 0.026 0.000 0.929 289 K CB 0.021 32.534 32.500 0.021 0.000 0.713 289 K HN 0.274 nan 8.250 nan 0.000 0.439 290 Q N -0.103 119.715 119.800 0.030 0.000 2.096 290 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 290 Q C 2.058 178.039 176.000 -0.031 0.000 0.982 290 Q CA 1.655 57.464 55.803 0.011 0.000 0.850 290 Q CB -0.038 28.736 28.738 0.060 0.000 0.901 290 Q HN 0.142 nan 8.270 nan 0.000 0.422 291 V N 0.697 120.606 119.914 -0.008 0.000 2.255 291 V HA -0.272 3.848 4.120 0.001 0.000 0.247 291 V C 2.117 178.178 176.094 -0.055 0.000 1.051 291 V CA 1.480 63.752 62.300 -0.047 0.000 1.018 291 V CB -0.478 31.349 31.823 0.006 0.000 0.641 291 V HN 0.297 nan 8.190 nan 0.000 0.445 292 L N -0.578 120.634 121.223 -0.019 0.000 2.083 292 L HA -0.140 4.201 4.340 0.001 0.000 0.209 292 L C 2.485 179.355 176.870 -0.000 0.000 1.083 292 L CA 1.719 56.556 54.840 -0.005 0.000 0.752 292 L CB -1.248 40.822 42.059 0.018 0.000 0.899 292 L HN 0.225 nan 8.230 nan 0.000 0.433 293 R N -1.222 119.263 120.500 -0.026 0.000 2.073 293 R HA -0.182 4.158 4.340 0.001 0.000 0.234 293 R C 2.222 178.510 176.300 -0.020 0.000 1.134 293 R CA 1.604 57.679 56.100 -0.043 0.000 0.952 293 R CB -0.516 29.751 30.300 -0.055 0.000 0.850 293 R HN 0.222 nan 8.270 nan 0.000 0.433 294 M N 0.796 120.359 119.600 -0.063 0.000 2.159 294 M HA -0.148 4.332 4.480 0.001 0.000 0.263 294 M C 1.863 178.093 176.300 -0.118 0.000 1.063 294 M CA 1.800 57.035 55.300 -0.107 0.000 1.110 294 M CB -0.308 32.176 32.600 -0.194 0.000 1.374 294 M HN 0.240 nan 8.290 nan 0.000 0.411 295 E N -1.038 119.100 120.200 -0.104 0.000 2.035 295 E HA -0.360 3.990 4.350 0.001 0.000 0.204 295 E C 2.015 178.571 176.600 -0.073 0.000 1.025 295 E CA 2.276 58.609 56.400 -0.112 0.000 0.835 295 E CB -0.496 29.156 29.700 -0.081 0.000 0.764 295 E HN 0.755 nan 8.360 nan 0.000 0.457 296 H N -0.678 118.328 119.070 -0.105 0.000 2.321 296 H HA -0.182 4.375 4.556 0.001 0.000 0.295 296 H C 2.054 177.332 175.328 -0.083 0.000 1.102 296 H CA 1.942 57.942 56.048 -0.081 0.000 1.266 296 H CB -0.122 29.618 29.762 -0.035 0.000 1.363 296 H HN 0.232 nan 8.280 nan 0.000 0.492 297 L N -0.358 120.938 121.223 0.121 0.000 2.056 297 L HA -0.119 4.221 4.340 0.001 0.000 0.207 297 L C 2.291 179.225 176.870 0.105 0.000 1.078 297 L CA 1.121 56.030 54.840 0.115 0.000 0.749 297 L CB -0.553 41.591 42.059 0.142 0.000 0.901 297 L HN 0.181 nan 8.230 nan 0.000 0.433 298 V N -0.328 119.573 119.914 -0.022 0.000 2.332 298 V HA -0.327 3.793 4.120 0.001 0.000 0.248 298 V C 2.554 178.550 176.094 -0.163 0.000 1.055 298 V CA 2.079 64.329 62.300 -0.083 0.000 1.038 298 V CB -0.589 31.045 31.823 -0.314 0.000 0.651 298 V HN 0.426 nan 8.190 nan 0.000 0.450 299 L N -0.739 120.298 121.223 -0.310 0.000 2.083 299 L HA -0.178 4.162 4.340 0.001 0.000 0.209 299 L C 2.644 179.248 176.870 -0.444 0.000 1.083 299 L CA 1.562 56.047 54.840 -0.592 0.000 0.752 299 L CB -0.584 40.902 42.059 -0.956 0.000 0.899 299 L HN 0.282 nan 8.230 nan 0.000 0.433 300 K N -0.281 119.993 120.400 -0.210 0.000 2.002 300 K HA -0.138 4.183 4.320 0.001 0.000 0.209 300 K C 2.063 178.622 176.600 -0.069 0.000 1.048 300 K CA 1.413 57.648 56.287 -0.086 0.000 0.930 300 K CB -0.371 32.128 32.500 -0.001 0.000 0.714 300 K HN 0.124 nan 8.250 nan 0.000 0.438 301 V N 2.176 122.064 119.914 -0.042 0.000 2.332 301 V HA -0.221 3.899 4.120 0.001 0.000 0.248 301 V C 2.179 178.229 176.094 -0.073 0.000 1.055 301 V CA 1.572 63.836 62.300 -0.060 0.000 1.038 301 V CB -0.442 31.345 31.823 -0.061 0.000 0.651 301 V HN 0.292 nan 8.190 nan 0.000 0.450 302 L N 0.688 121.852 121.223 -0.098 0.000 2.552 302 L HA 0.023 4.364 4.340 0.001 0.000 0.227 302 L C 1.405 178.205 176.870 -0.116 0.000 1.146 302 L CA 0.970 55.729 54.840 -0.135 0.000 0.858 302 L CB -1.109 40.810 42.059 -0.234 0.000 0.969 302 L HN 0.725 nan 8.230 nan 0.000 0.451 303 T N -4.147 110.353 114.554 -0.089 0.000 4.096 303 T HA -0.322 4.029 4.350 0.001 0.000 0.343 303 T C 0.405 175.179 174.700 0.123 0.000 0.756 303 T CA 0.598 62.709 62.100 0.020 0.000 1.914 303 T CB -2.853 66.029 68.868 0.024 0.000 1.873 303 T HN 0.315 nan 8.240 nan 0.000 0.850 304 F N -0.775 119.116 119.950 -0.098 0.000 3.079 304 F HA -0.164 4.363 4.527 0.001 0.000 0.285 304 F C 0.608 176.343 175.800 -0.109 0.000 0.819 304 F CA 1.353 59.289 58.000 -0.106 0.000 1.067 304 F CB -1.390 37.571 39.000 -0.065 0.000 1.263 304 F HN 0.489 nan 8.300 nan 0.000 0.458 305 D N 1.671 122.051 120.400 -0.034 0.000 2.558 305 D HA 0.256 4.897 4.640 0.001 0.000 0.221 305 D C 1.312 177.513 176.300 -0.166 0.000 1.143 305 D CA 0.026 53.998 54.000 -0.048 0.000 1.010 305 D CB 0.084 40.864 40.800 -0.033 0.000 1.068 305 D HN 0.351 nan 8.370 nan 0.000 0.511 306 L N 0.201 121.296 121.223 -0.214 0.000 2.585 306 L HA 0.171 4.512 4.340 0.001 0.000 0.226 306 L C 1.373 177.929 176.870 -0.525 0.000 1.113 306 L CA 0.065 54.639 54.840 -0.443 0.000 0.876 306 L CB 0.242 41.990 42.059 -0.519 0.000 1.072 306 L HN 0.135 nan 8.230 nan 0.000 0.468 307 A N 1.244 123.903 122.820 -0.269 0.000 3.118 307 A HA 0.555 4.876 4.320 0.001 0.000 0.256 307 A C 0.701 178.253 177.584 -0.053 0.000 1.667 307 A CA -0.213 51.753 52.037 -0.119 0.000 1.338 307 A CB -0.637 18.484 19.000 0.202 0.000 1.127 307 A HN 0.198 nan 8.150 nan 0.000 0.634 308 A N 2.030 124.806 122.820 -0.072 0.000 2.366 308 A HA 0.645 4.965 4.320 0.001 0.000 0.272 308 A C -2.493 175.078 177.584 -0.021 0.000 1.135 308 A CA -1.498 50.531 52.037 -0.014 0.000 0.804 308 A CB -0.003 19.025 19.000 0.046 0.000 1.064 308 A HN 0.427 nan 8.150 nan 0.000 0.499 309 P HA 0.295 nan 4.420 nan 0.000 0.269 309 P C 0.040 177.352 177.300 0.020 0.000 1.215 309 P CA 0.173 63.240 63.100 -0.055 0.000 0.780 309 P CB 0.837 32.493 31.700 -0.073 0.000 0.898 310 T N -2.558 111.991 114.554 -0.008 0.000 2.901 310 T HA 0.300 4.651 4.350 0.001 0.000 0.293 310 T C 0.988 175.743 174.700 0.092 0.000 1.084 310 T CA -0.764 61.371 62.100 0.059 0.000 1.008 310 T CB 0.585 69.451 68.868 -0.002 0.000 1.170 310 T HN -0.031 nan 8.240 nan 0.000 0.509 311 V N 1.640 121.632 119.914 0.130 0.000 2.282 311 V HA -0.216 3.905 4.120 0.001 0.000 0.249 311 V C 2.832 178.873 176.094 -0.088 0.000 1.057 311 V CA 2.701 65.059 62.300 0.095 0.000 1.032 311 V CB -1.232 30.675 31.823 0.139 0.000 0.645 311 V HN 1.045 nan 8.190 nan 0.000 0.447 312 N N -0.274 118.210 118.700 -0.360 0.000 2.272 312 N HA -0.221 4.519 4.740 0.001 0.000 0.185 312 N C 1.837 177.178 175.510 -0.282 0.000 1.014 312 N CA 1.646 54.443 53.050 -0.422 0.000 0.870 312 N CB -0.144 37.855 38.487 -0.813 0.000 0.975 312 N HN 0.600 nan 8.380 nan 0.000 0.433 313 Q N -1.665 117.982 119.800 -0.255 0.000 2.163 313 Q HA 0.054 4.395 4.340 0.001 0.000 0.198 313 Q C 1.217 176.979 176.000 -0.398 0.000 0.954 313 Q CA 0.872 56.497 55.803 -0.298 0.000 0.851 313 Q CB -0.006 28.530 28.738 -0.336 0.000 0.928 313 Q HN 0.387 nan 8.270 nan 0.000 0.459 314 F N 0.287 120.039 119.950 -0.331 0.000 2.206 314 F HA -0.135 4.393 4.527 0.001 0.000 0.298 314 F C 1.882 177.115 175.800 -0.944 0.000 1.090 314 F CA 0.883 58.541 58.000 -0.570 0.000 1.323 314 F CB -0.158 38.554 39.000 -0.480 0.000 1.028 314 F HN 0.033 nan 8.300 nan 0.000 0.492 315 L N -0.725 120.183 121.223 -0.526 0.000 1.970 315 L HA -0.270 4.071 4.340 0.001 0.000 0.212 315 L C 2.434 178.698 176.870 -1.011 0.000 1.071 315 L CA 1.902 56.329 54.840 -0.687 0.000 0.751 315 L CB -1.227 40.530 42.059 -0.504 0.000 0.889 315 L HN 0.109 nan 8.230 nan 0.000 0.432 316 T N -0.853 113.277 114.554 -0.707 0.000 2.620 316 T HA -0.296 4.055 4.350 0.001 0.000 0.267 316 T C 1.867 176.471 174.700 -0.160 0.000 1.044 316 T CA 1.591 63.482 62.100 -0.349 0.000 1.161 316 T CB -0.256 68.513 68.868 -0.164 0.000 0.862 316 T HN 0.302 nan 8.240 nan 0.000 0.438 317 Q N -0.142 119.546 119.800 -0.187 0.000 2.124 317 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 317 Q C 2.229 178.352 176.000 0.204 0.000 0.977 317 Q CA 1.397 57.196 55.803 -0.006 0.000 0.850 317 Q CB -0.620 28.066 28.738 -0.086 0.000 0.901 317 Q HN 0.645 nan 8.270 nan 0.000 0.429 318 Y N -0.322 119.964 120.300 -0.023 0.000 2.181 318 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 318 Y C 2.123 178.083 175.900 0.099 0.000 1.146 318 Y CA 0.041 58.092 58.100 -0.082 0.000 1.164 318 Y CB -0.956 37.387 38.460 -0.196 0.000 0.982 318 Y HN 0.040 nan 8.280 nan 0.000 0.515 319 F N -0.199 119.913 119.950 0.269 0.000 2.287 319 F HA -0.201 4.326 4.527 0.001 0.000 0.301 319 F C 2.136 178.066 175.800 0.218 0.000 1.069 319 F CA 0.490 58.649 58.000 0.266 0.000 1.372 319 F CB -1.496 37.659 39.000 0.258 0.000 1.056 319 F HN 0.075 nan 8.300 nan 0.000 0.523 320 L N -1.022 120.447 121.223 0.411 0.000 2.275 320 L HA -0.191 4.150 4.340 0.001 0.000 0.215 320 L C 1.784 178.691 176.870 0.062 0.000 1.119 320 L CA 1.054 56.033 54.840 0.232 0.000 0.790 320 L CB -0.673 41.525 42.059 0.230 0.000 0.919 320 L HN 0.283 nan 8.230 nan 0.000 0.443 321 H N -1.080 118.031 119.070 0.067 0.000 2.517 321 H HA 0.161 4.718 4.556 0.001 0.000 0.282 321 H C 0.563 175.901 175.328 0.017 0.000 1.023 321 H CA -0.197 55.837 56.048 -0.024 0.000 1.169 321 H CB 0.565 30.249 29.762 -0.130 0.000 1.454 321 H HN 0.405 nan 8.280 nan 0.000 0.556 322 Q N 1.428 121.345 119.800 0.195 0.000 2.299 322 Q HA 0.103 4.443 4.340 0.001 0.000 0.246 322 Q C -0.627 175.441 176.000 0.114 0.000 0.935 322 Q CA -0.235 55.701 55.803 0.222 0.000 0.887 322 Q CB 0.846 29.769 28.738 0.309 0.000 1.223 322 Q HN 0.334 nan 8.270 nan 0.000 0.439 323 Q N 3.238 123.098 119.800 0.100 0.000 2.674 323 Q HA 0.362 4.703 4.340 0.001 0.000 0.249 323 Q C -2.225 173.801 176.000 0.043 0.000 1.011 323 Q CA -1.121 54.713 55.803 0.051 0.000 0.734 323 Q CB 1.121 29.879 28.738 0.034 0.000 1.201 323 Q HN 0.437 nan 8.270 nan 0.000 0.498 324 P HA 0.586 nan 4.420 nan 0.000 0.307 324 P C -1.034 176.290 177.300 0.041 0.000 1.307 324 P CA -1.123 61.996 63.100 0.032 0.000 0.814 324 P CB 0.667 32.375 31.700 0.014 0.000 1.311 325 A N 1.382 124.225 122.820 0.037 0.000 2.553 325 A HA 0.096 4.417 4.320 0.001 0.000 0.258 325 A C 0.411 177.981 177.584 -0.023 0.000 1.069 325 A CA 0.121 52.171 52.037 0.021 0.000 0.767 325 A CB -1.152 17.863 19.000 0.024 0.000 0.997 325 A HN 0.516 nan 8.150 nan 0.000 0.512 326 N N 2.713 121.382 118.700 -0.051 0.000 2.501 326 N HA 0.120 4.861 4.740 0.001 0.000 0.245 326 N C 1.173 176.600 175.510 -0.137 0.000 0.974 326 N CA -0.020 52.977 53.050 -0.088 0.000 0.941 326 N CB 0.967 39.408 38.487 -0.077 0.000 1.122 326 N HN 0.723 nan 8.380 nan 0.000 0.507 327 C N 3.760 122.963 119.300 -0.162 0.000 2.403 327 C HA -0.061 4.400 4.460 0.001 0.000 0.277 327 C C 2.077 176.962 174.990 -0.175 0.000 1.248 327 C CA 0.594 59.506 59.018 -0.177 0.000 1.762 327 C CB -0.673 26.913 27.740 -0.256 0.000 2.014 327 C HN 0.686 nan 8.230 nan 0.000 0.486 328 K N 1.124 121.376 120.400 -0.247 0.000 2.147 328 K HA -0.043 4.277 4.320 0.001 0.000 0.205 328 K C 2.041 178.625 176.600 -0.026 0.000 1.049 328 K CA 1.529 57.761 56.287 -0.092 0.000 0.936 328 K CB -0.225 32.213 32.500 -0.104 0.000 0.722 328 K HN 0.531 nan 8.250 nan 0.000 0.446 329 V N 1.627 121.483 119.914 -0.097 0.000 2.548 329 V HA -0.179 3.942 4.120 0.001 0.000 0.249 329 V C 1.878 177.890 176.094 -0.137 0.000 1.055 329 V CA 1.597 63.821 62.300 -0.127 0.000 1.065 329 V CB -0.381 31.328 31.823 -0.190 0.000 0.681 329 V HN 0.304 nan 8.190 nan 0.000 0.462 330 E N 0.221 120.287 120.200 -0.224 0.000 2.072 330 E HA -0.125 4.225 4.350 0.001 0.000 0.190 330 E C 2.431 179.114 176.600 0.137 0.000 0.982 330 E CA 1.426 57.590 56.400 -0.393 0.000 0.803 330 E CB -0.157 29.215 29.700 -0.547 0.000 0.755 330 E HN 0.522 nan 8.360 nan 0.000 0.453 331 S N 1.259 117.101 115.700 0.237 0.000 2.356 331 S HA -0.145 4.325 4.470 0.001 0.000 0.223 331 S C 1.946 176.756 174.600 0.350 0.000 1.032 331 S CA 0.785 59.241 58.200 0.426 0.000 1.005 331 S CB -0.215 63.296 63.200 0.518 0.000 0.867 331 S HN 0.132 nan 8.310 nan 0.000 0.449 332 L N 1.907 123.257 121.223 0.212 0.000 2.093 332 L HA 0.105 4.445 4.340 0.001 0.000 0.208 332 L C 2.288 179.232 176.870 0.122 0.000 1.085 332 L CA 1.677 56.601 54.840 0.140 0.000 0.755 332 L CB -1.100 41.000 42.059 0.068 0.000 0.904 332 L HN 0.229 nan 8.230 nan 0.000 0.435 333 A N -0.694 122.224 122.820 0.163 0.000 1.877 333 A HA -0.201 4.120 4.320 0.001 0.000 0.216 333 A C 2.211 179.921 177.584 0.210 0.000 1.186 333 A CA 2.032 54.198 52.037 0.216 0.000 0.620 333 A CB -0.543 18.725 19.000 0.447 0.000 0.822 333 A HN 0.448 nan 8.150 nan 0.000 0.443 334 M N -1.407 118.386 119.600 0.322 0.000 2.082 334 M HA -0.165 4.316 4.480 0.001 0.000 0.258 334 M C 2.142 178.465 176.300 0.039 0.000 1.069 334 M CA 1.634 57.098 55.300 0.274 0.000 1.102 334 M CB -1.526 31.340 32.600 0.443 0.000 1.336 334 M HN 0.594 nan 8.290 nan 0.000 0.404 335 F N 1.158 120.887 119.950 -0.368 0.000 2.095 335 F HA -0.198 4.330 4.527 0.001 0.000 0.298 335 F C 2.046 177.540 175.800 -0.510 0.000 1.104 335 F CA 1.565 59.014 58.000 -0.918 0.000 1.232 335 F CB -0.584 37.843 39.000 -0.956 0.000 0.987 335 F HN 0.040 nan 8.300 nan 0.000 0.475 336 L N 0.140 121.047 121.223 -0.527 0.000 2.131 336 L HA -0.101 4.239 4.340 0.001 0.000 0.210 336 L C 2.783 179.390 176.870 -0.439 0.000 1.092 336 L CA 1.161 55.634 54.840 -0.612 0.000 0.759 336 L CB -1.472 40.346 42.059 -0.402 0.000 0.903 336 L HN 0.375 nan 8.230 nan 0.000 0.435 337 G N -0.565 108.092 108.800 -0.239 0.000 2.422 337 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 337 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 337 G C 1.470 176.278 174.900 -0.152 0.000 1.140 337 G CA 0.361 45.391 45.100 -0.116 0.000 0.775 337 G HN 0.404 nan 8.290 nan 0.000 0.545 338 E N 0.086 120.152 120.200 -0.223 0.000 2.076 338 E HA 0.037 4.388 4.350 0.001 0.000 0.190 338 E C 2.592 178.979 176.600 -0.355 0.000 0.979 338 E CA 0.182 56.428 56.400 -0.256 0.000 0.807 338 E CB -0.185 29.411 29.700 -0.172 0.000 0.761 338 E HN 0.344 nan 8.360 nan 0.000 0.454 339 L N 1.458 122.374 121.223 -0.512 0.000 2.051 339 L HA -0.245 4.095 4.340 0.001 0.000 0.214 339 L C 2.799 179.424 176.870 -0.410 0.000 1.076 339 L CA 1.585 56.129 54.840 -0.493 0.000 0.758 339 L CB -0.741 40.942 42.059 -0.627 0.000 0.890 339 L HN 0.216 nan 8.230 nan 0.000 0.433 340 S N -0.091 115.288 115.700 -0.535 0.000 2.442 340 S HA -0.141 4.330 4.470 0.001 0.000 0.236 340 S C 1.893 176.340 174.600 -0.255 0.000 1.007 340 S CA 0.827 58.597 58.200 -0.717 0.000 0.965 340 S CB -0.516 62.114 63.200 -0.950 0.000 0.773 340 S HN 0.413 nan 8.310 nan 0.000 0.504 341 L N 0.581 121.672 121.223 -0.220 0.000 2.093 341 L HA -0.017 4.324 4.340 0.001 0.000 0.208 341 L C 2.457 179.294 176.870 -0.055 0.000 1.085 341 L CA 0.815 55.571 54.840 -0.139 0.000 0.755 341 L CB -0.562 41.351 42.059 -0.243 0.000 0.904 341 L HN 0.321 nan 8.230 nan 0.000 0.435 342 I N -0.532 119.993 120.570 -0.075 0.000 2.394 342 I HA -0.163 4.007 4.170 0.001 0.000 0.251 342 I C 0.309 176.472 176.117 0.077 0.000 1.136 342 I CA 1.290 62.580 61.300 -0.016 0.000 1.425 342 I CB -0.659 37.278 38.000 -0.105 0.000 1.079 342 I HN 0.218 nan 8.210 nan 0.000 0.425 343 D N 1.138 121.621 120.400 0.138 0.000 2.479 343 D HA 0.361 5.001 4.640 0.001 0.000 0.247 343 D C 1.257 177.667 176.300 0.183 0.000 1.119 343 D CA -0.001 54.118 54.000 0.199 0.000 0.922 343 D CB 1.696 42.673 40.800 0.294 0.000 1.014 343 D HN -0.008 nan 8.370 nan 0.000 0.510 344 A N 2.714 125.588 122.820 0.090 0.000 1.948 344 A HA -0.274 4.046 4.320 0.001 0.000 0.220 344 A C 1.567 179.127 177.584 -0.040 0.000 1.177 344 A CA 1.491 53.543 52.037 0.025 0.000 0.636 344 A CB -0.144 18.828 19.000 -0.046 0.000 0.815 344 A HN 0.416 nan 8.150 nan 0.000 0.449 345 D N 0.011 120.386 120.400 -0.042 0.000 3.523 345 D HA -0.251 4.390 4.640 0.001 0.000 0.258 345 D C -0.268 175.933 176.300 -0.164 0.000 1.189 345 D CA 2.519 56.468 54.000 -0.085 0.000 0.935 345 D CB -1.951 38.826 40.800 -0.040 0.000 1.003 345 D HN 0.530 nan 8.370 nan 0.000 0.545 346 P HA 0.087 nan 4.420 nan 0.000 0.228 346 P C 1.349 178.431 177.300 -0.365 0.000 1.132 346 P CA 0.481 63.344 63.100 -0.395 0.000 0.922 346 P CB -0.093 31.241 31.700 -0.609 0.000 0.943 347 Y N -0.121 120.215 120.300 0.060 0.000 2.483 347 Y HA -0.034 4.517 4.550 0.001 0.000 0.291 347 Y C 2.050 177.972 175.900 0.037 0.000 1.143 347 Y CA 0.346 58.523 58.100 0.128 0.000 1.289 347 Y CB -1.212 37.317 38.460 0.114 0.000 0.983 347 Y HN -0.144 nan 8.280 nan 0.000 0.556 348 L N 0.600 121.855 121.223 0.053 0.000 2.362 348 L HA -0.143 4.198 4.340 0.001 0.000 0.219 348 L C 1.763 178.575 176.870 -0.097 0.000 1.134 348 L CA 1.435 56.279 54.840 0.008 0.000 0.807 348 L CB -0.614 41.433 42.059 -0.021 0.000 0.927 348 L HN 0.246 nan 8.230 nan 0.000 0.447 349 K N -2.067 118.159 120.400 -0.289 0.000 2.444 349 K HA 0.032 4.353 4.320 0.001 0.000 0.193 349 K C -0.527 175.767 176.600 -0.511 0.000 1.024 349 K CA 0.222 56.246 56.287 -0.439 0.000 1.077 349 K CB -0.043 32.130 32.500 -0.546 0.000 0.833 349 K HN 0.095 nan 8.250 nan 0.000 0.517 350 Y N 1.008 121.315 120.300 0.012 0.000 2.468 350 Y HA 0.370 4.920 4.550 0.001 0.000 0.342 350 Y C 0.311 176.215 175.900 0.006 0.000 1.021 350 Y CA -1.504 56.593 58.100 -0.005 0.000 1.079 350 Y CB 0.996 39.459 38.460 0.004 0.000 1.226 350 Y HN -0.229 nan 8.280 nan 0.000 0.460 351 L N 3.905 125.206 121.223 0.130 0.000 2.452 351 L HA 0.165 4.505 4.340 0.001 0.000 0.267 351 L C -1.412 175.496 176.870 0.063 0.000 1.188 351 L CA -1.487 53.398 54.840 0.076 0.000 0.821 351 L CB 0.418 42.498 42.059 0.035 0.000 1.102 351 L HN 0.467 nan 8.230 nan 0.000 0.470 352 P HA -0.207 nan 4.420 nan 0.000 0.216 352 P C 1.525 178.790 177.300 -0.058 0.000 1.150 352 P CA 1.578 64.732 63.100 0.090 0.000 0.843 352 P CB 0.075 31.909 31.700 0.222 0.000 0.787 353 S N -1.643 113.818 115.700 -0.399 0.000 2.402 353 S HA -0.093 4.377 4.470 0.001 0.000 0.229 353 S C 1.960 176.530 174.600 -0.049 0.000 1.021 353 S CA 1.214 59.017 58.200 -0.662 0.000 0.974 353 S CB -1.601 61.002 63.200 -0.995 0.000 0.800 353 S HN -0.024 nan 8.310 nan 0.000 0.484 354 V N 1.979 121.835 119.914 -0.097 0.000 2.323 354 V HA -0.017 4.104 4.120 0.001 0.000 0.244 354 V C 2.434 178.424 176.094 -0.175 0.000 1.041 354 V CA 1.543 63.707 62.300 -0.226 0.000 1.025 354 V CB -0.681 30.982 31.823 -0.266 0.000 0.656 354 V HN 0.447 nan 8.190 nan 0.000 0.451 355 I N 0.630 121.148 120.570 -0.087 0.000 2.286 355 I HA -0.252 3.918 4.170 0.001 0.000 0.248 355 I C 2.655 178.758 176.117 -0.023 0.000 1.115 355 I CA 1.480 62.731 61.300 -0.082 0.000 1.392 355 I CB -0.550 37.442 38.000 -0.013 0.000 1.065 355 I HN 0.284 nan 8.210 nan 0.000 0.418 356 A N 0.889 123.743 122.820 0.057 0.000 1.883 356 A HA -0.157 4.164 4.320 0.001 0.000 0.217 356 A C 2.462 180.253 177.584 0.345 0.000 1.186 356 A CA 1.984 54.133 52.037 0.187 0.000 0.624 356 A CB -1.508 17.581 19.000 0.150 0.000 0.822 356 A HN 0.458 nan 8.150 nan 0.000 0.444 357 G N -0.548 108.398 108.800 0.243 0.000 2.446 357 G HA2 -0.036 3.925 3.960 0.001 0.000 0.217 357 G HA3 -0.036 3.925 3.960 0.001 0.000 0.217 357 G C 1.760 176.482 174.900 -0.298 0.000 1.168 357 G CA 1.633 46.614 45.100 -0.198 0.000 0.771 357 G HN 0.832 nan 8.290 nan 0.000 0.551 358 A N 1.117 123.808 122.820 -0.214 0.000 1.873 358 A HA 0.304 4.625 4.320 0.001 0.000 0.215 358 A C 2.817 180.405 177.584 0.007 0.000 1.186 358 A CA 2.254 54.198 52.037 -0.154 0.000 0.616 358 A CB -0.806 18.076 19.000 -0.198 0.000 0.823 358 A HN 0.825 nan 8.150 nan 0.000 0.442 359 A N -1.477 121.366 122.820 0.038 0.000 1.969 359 A HA -0.008 4.312 4.320 0.001 0.000 0.218 359 A C 2.031 179.723 177.584 0.179 0.000 1.169 359 A CA 1.509 53.585 52.037 0.065 0.000 0.635 359 A CB -0.634 18.391 19.000 0.043 0.000 0.810 359 A HN 0.685 nan 8.150 nan 0.000 0.445 360 F N -0.188 119.890 119.950 0.213 0.000 2.163 360 F HA -0.096 4.432 4.527 0.001 0.000 0.297 360 F C 2.218 178.205 175.800 0.312 0.000 1.094 360 F CA 2.079 60.295 58.000 0.360 0.000 1.290 360 F CB -0.388 38.961 39.000 0.581 0.000 1.017 360 F HN 0.459 nan 8.300 nan 0.000 0.483 361 H N 0.351 119.624 119.070 0.338 0.000 2.352 361 H HA -0.188 4.369 4.556 0.001 0.000 0.299 361 H C 2.216 177.605 175.328 0.102 0.000 1.097 361 H CA 2.401 58.578 56.048 0.214 0.000 1.311 361 H CB -0.573 29.220 29.762 0.052 0.000 1.377 361 H HN 0.416 nan 8.280 nan 0.000 0.504 362 L N -0.541 120.647 121.223 -0.058 0.000 2.093 362 L HA -0.088 4.253 4.340 0.001 0.000 0.208 362 L C 2.458 179.313 176.870 -0.024 0.000 1.085 362 L CA 1.193 56.008 54.840 -0.042 0.000 0.755 362 L CB -0.565 41.520 42.059 0.043 0.000 0.904 362 L HN 0.513 nan 8.230 nan 0.000 0.435 363 A N -0.399 122.376 122.820 -0.075 0.000 1.897 363 A HA -0.207 4.113 4.320 0.001 0.000 0.215 363 A C 2.078 179.579 177.584 -0.138 0.000 1.181 363 A CA 1.369 53.353 52.037 -0.088 0.000 0.620 363 A CB -0.678 18.275 19.000 -0.077 0.000 0.821 363 A HN 0.397 nan 8.150 nan 0.000 0.443 364 L N -1.342 119.725 121.223 -0.260 0.000 2.012 364 L HA -0.185 4.156 4.340 0.001 0.000 0.210 364 L C 2.323 179.137 176.870 -0.094 0.000 1.073 364 L CA 2.548 57.247 54.840 -0.236 0.000 0.748 364 L CB -0.972 40.890 42.059 -0.328 0.000 0.891 364 L HN 0.529 nan 8.230 nan 0.000 0.431 365 Y N 0.066 120.214 120.300 -0.253 0.000 2.181 365 Y HA -0.226 4.324 4.550 0.001 0.000 0.288 365 Y C 2.368 178.202 175.900 -0.111 0.000 1.146 365 Y CA 2.268 60.237 58.100 -0.220 0.000 1.164 365 Y CB -0.868 37.342 38.460 -0.417 0.000 0.982 365 Y HN 0.238 nan 8.280 nan 0.000 0.515 366 T N -0.628 113.821 114.554 -0.174 0.000 2.867 366 T HA -0.104 4.246 4.350 0.001 0.000 0.268 366 T C 1.991 176.609 174.700 -0.138 0.000 1.057 366 T CA 1.539 63.532 62.100 -0.177 0.000 1.136 366 T CB -0.473 68.437 68.868 0.070 0.000 0.874 366 T HN 0.210 nan 8.240 nan 0.000 0.466 367 V N 1.535 121.388 119.914 -0.100 0.000 2.725 367 V HA 0.001 4.121 4.120 0.001 0.000 0.247 367 V C 2.547 178.590 176.094 -0.085 0.000 1.058 367 V CA 1.806 64.058 62.300 -0.079 0.000 1.080 367 V CB -0.237 31.546 31.823 -0.068 0.000 0.713 367 V HN 0.723 nan 8.190 nan 0.000 0.465 368 T N -5.217 109.283 114.554 -0.089 0.000 2.993 368 T HA 0.359 4.710 4.350 0.001 0.000 0.260 368 T C 1.504 176.176 174.700 -0.047 0.000 0.939 368 T CA 1.098 63.163 62.100 -0.058 0.000 0.886 368 T CB 1.093 69.944 68.868 -0.030 0.000 1.209 368 T HN 0.847 nan 8.240 nan 0.000 0.518 369 G N 1.141 109.897 108.800 -0.074 0.000 2.176 369 G HA2 -0.260 3.701 3.960 0.001 0.000 0.253 369 G HA3 -0.260 3.701 3.960 0.001 0.000 0.253 369 G C 0.153 175.141 174.900 0.146 0.000 0.979 369 G CA 0.372 45.471 45.100 -0.001 0.000 0.641 369 G HN 0.715 nan 8.290 nan 0.000 0.530 370 Q N 0.063 119.930 119.800 0.111 0.000 2.527 370 Q HA 0.633 4.974 4.340 0.001 0.000 0.189 370 Q C 0.051 176.181 176.000 0.216 0.000 1.116 370 Q CA 0.591 56.480 55.803 0.143 0.000 1.169 370 Q CB 1.146 29.948 28.738 0.107 0.000 1.211 370 Q HN 0.348 nan 8.270 nan 0.000 0.649 371 S N -1.122 114.733 115.700 0.258 0.000 2.588 371 S HA 0.226 4.696 4.470 0.001 0.000 0.275 371 S C -1.612 173.291 174.600 0.506 0.000 1.130 371 S CA -0.679 57.766 58.200 0.408 0.000 0.855 371 S CB 0.610 63.990 63.200 0.301 0.000 1.116 371 S HN 0.623 nan 8.310 nan 0.000 0.472 372 W N 5.005 126.563 121.300 0.430 0.000 2.639 372 W HA 0.030 4.690 4.660 0.001 0.000 0.361 372 W C -2.636 173.979 176.519 0.161 0.000 1.204 372 W CA -0.676 56.837 57.345 0.280 0.000 1.221 372 W CB 0.051 29.558 29.460 0.079 0.000 1.261 372 W HN 0.409 nan 8.180 nan 0.000 0.586 373 P HA -0.077 nan 4.420 nan 0.000 0.269 373 P C 0.487 177.587 177.300 -0.333 0.000 1.215 373 P CA 0.416 63.445 63.100 -0.119 0.000 0.780 373 P CB 0.780 32.432 31.700 -0.079 0.000 0.898 374 E N 1.171 121.264 120.200 -0.177 0.000 2.077 374 E HA -0.171 4.179 4.350 0.001 0.000 0.193 374 E C 1.757 178.219 176.600 -0.230 0.000 0.989 374 E CA 1.813 58.110 56.400 -0.171 0.000 0.800 374 E CB -0.562 29.089 29.700 -0.081 0.000 0.746 374 E HN 0.325 nan 8.360 nan 0.000 0.452 375 S N 0.180 115.762 115.700 -0.198 0.000 2.393 375 S HA -0.255 4.216 4.470 0.001 0.000 0.235 375 S C 1.897 176.281 174.600 -0.360 0.000 1.061 375 S CA 1.664 59.761 58.200 -0.173 0.000 1.129 375 S CB -0.545 62.621 63.200 -0.057 0.000 1.011 375 S HN 0.269 nan 8.310 nan 0.000 0.436 376 L N 0.703 121.539 121.223 -0.645 0.000 2.093 376 L HA -0.049 4.292 4.340 0.001 0.000 0.208 376 L C 2.261 178.657 176.870 -0.790 0.000 1.085 376 L CA 0.911 55.150 54.840 -1.003 0.000 0.755 376 L CB -0.576 40.394 42.059 -1.814 0.000 0.904 376 L HN 0.300 nan 8.230 nan 0.000 0.435 377 I N -0.462 119.680 120.570 -0.714 0.000 2.163 377 I HA -0.332 3.839 4.170 0.001 0.000 0.243 377 I C 2.800 178.815 176.117 -0.170 0.000 1.085 377 I CA 1.425 62.567 61.300 -0.264 0.000 1.347 377 I CB -0.346 37.553 38.000 -0.168 0.000 1.044 377 I HN 0.215 nan 8.210 nan 0.000 0.408 378 R N 0.609 120.989 120.500 -0.199 0.000 2.075 378 R HA -0.156 4.185 4.340 0.001 0.000 0.232 378 R C 2.426 178.630 176.300 -0.159 0.000 1.126 378 R CA 1.189 57.208 56.100 -0.135 0.000 0.963 378 R CB -0.132 30.104 30.300 -0.107 0.000 0.858 378 R HN 0.250 nan 8.270 nan 0.000 0.435 379 K N -0.022 120.222 120.400 -0.260 0.000 2.002 379 K HA -0.135 4.186 4.320 0.001 0.000 0.209 379 K C 1.816 178.241 176.600 -0.292 0.000 1.048 379 K CA 2.056 58.152 56.287 -0.318 0.000 0.930 379 K CB -0.051 32.108 32.500 -0.568 0.000 0.714 379 K HN 0.287 nan 8.250 nan 0.000 0.438 380 T N -3.560 110.806 114.554 -0.313 0.000 3.067 380 T HA 0.147 4.498 4.350 0.001 0.000 0.257 380 T C 1.342 175.766 174.700 -0.460 0.000 1.105 380 T CA 0.753 62.638 62.100 -0.359 0.000 1.104 380 T CB 0.215 68.857 68.868 -0.377 0.000 0.925 380 T HN 0.426 nan 8.240 nan 0.000 0.498 381 G N 0.740 109.414 108.800 -0.209 0.000 2.148 381 G HA2 -0.231 3.730 3.960 0.001 0.000 0.254 381 G HA3 -0.231 3.730 3.960 0.001 0.000 0.254 381 G C -0.317 174.617 174.900 0.057 0.000 0.981 381 G CA 0.196 45.244 45.100 -0.086 0.000 0.670 381 G HN 0.590 nan 8.290 nan 0.000 0.528 382 Y N 1.583 121.969 120.300 0.144 0.000 2.331 382 Y HA 0.606 5.157 4.550 0.001 0.000 0.338 382 Y C 1.143 177.201 175.900 0.263 0.000 0.992 382 Y CA -1.092 57.108 58.100 0.167 0.000 1.121 382 Y CB 1.252 39.809 38.460 0.161 0.000 1.184 382 Y HN 0.296 nan 8.280 nan 0.000 0.469 383 T N -0.111 114.623 114.554 0.301 0.000 2.918 383 T HA 0.230 4.580 4.350 0.001 0.000 0.283 383 T C 1.121 175.884 174.700 0.105 0.000 1.001 383 T CA -0.795 61.435 62.100 0.216 0.000 1.041 383 T CB 1.191 70.123 68.868 0.106 0.000 1.028 383 T HN 0.495 nan 8.240 nan 0.000 0.511 384 L N 0.816 122.093 121.223 0.091 0.000 2.051 384 L HA -0.079 4.261 4.340 0.001 0.000 0.214 384 L C 2.528 179.292 176.870 -0.177 0.000 1.076 384 L CA 2.121 56.873 54.840 -0.148 0.000 0.758 384 L CB -1.328 40.648 42.059 -0.139 0.000 0.890 384 L HN 0.978 nan 8.230 nan 0.000 0.433 385 E N -0.791 119.357 120.200 -0.087 0.000 2.153 385 E HA -0.181 4.169 4.350 0.001 0.000 0.194 385 E C 2.233 178.775 176.600 -0.097 0.000 0.988 385 E CA 1.299 57.649 56.400 -0.082 0.000 0.811 385 E CB -0.187 29.490 29.700 -0.039 0.000 0.746 385 E HN 0.725 nan 8.360 nan 0.000 0.466 386 S N -0.348 115.296 115.700 -0.094 0.000 2.428 386 S HA -0.072 4.398 4.470 0.001 0.000 0.230 386 S C 1.801 176.262 174.600 -0.232 0.000 1.014 386 S CA 0.738 58.862 58.200 -0.125 0.000 0.957 386 S CB -0.279 62.869 63.200 -0.087 0.000 0.784 386 S HN 0.316 nan 8.310 nan 0.000 0.499 387 L N 1.112 122.158 121.223 -0.295 0.000 2.591 387 L HA 0.214 4.554 4.340 0.001 0.000 0.228 387 L C 2.633 179.326 176.870 -0.294 0.000 1.133 387 L CA 0.298 54.908 54.840 -0.383 0.000 0.880 387 L CB -0.267 41.472 42.059 -0.533 0.000 1.033 387 L HN 0.313 nan 8.230 nan 0.000 0.450 388 K N 1.529 121.802 120.400 -0.211 0.000 2.062 388 K HA -0.088 4.232 4.320 0.001 0.000 0.205 388 K C -0.720 175.814 176.600 -0.110 0.000 1.051 388 K CA 1.071 57.267 56.287 -0.153 0.000 0.941 388 K CB -0.864 31.566 32.500 -0.117 0.000 0.719 388 K HN 0.161 nan 8.250 nan 0.000 0.440 389 P HA -0.109 nan 4.420 nan 0.000 0.214 389 P C 1.907 179.155 177.300 -0.086 0.000 1.163 389 P CA 1.184 64.267 63.100 -0.028 0.000 0.883 389 P CB -0.304 31.427 31.700 0.052 0.000 0.788 390 C N -0.859 118.237 119.300 -0.341 0.000 2.425 390 C HA -0.067 4.393 4.460 0.001 0.000 0.277 390 C C 2.562 177.396 174.990 -0.259 0.000 1.280 390 C CA 0.531 59.126 59.018 -0.704 0.000 1.744 390 C CB -2.022 24.989 27.740 -1.213 0.000 1.989 390 C HN 0.121 nan 8.230 nan 0.000 0.491 391 L N 0.771 121.877 121.223 -0.194 0.000 2.093 391 L HA -0.022 4.319 4.340 0.001 0.000 0.208 391 L C 2.347 179.240 176.870 0.039 0.000 1.085 391 L CA 2.157 56.957 54.840 -0.066 0.000 0.755 391 L CB -0.681 41.328 42.059 -0.084 0.000 0.904 391 L HN 0.328 nan 8.230 nan 0.000 0.435 392 M N -0.654 118.962 119.600 0.027 0.000 2.117 392 M HA -0.192 4.289 4.480 0.001 0.000 0.262 392 M C 1.851 178.223 176.300 0.120 0.000 1.065 392 M CA 1.728 57.088 55.300 0.099 0.000 1.114 392 M CB -0.536 32.102 32.600 0.062 0.000 1.361 392 M HN 0.241 nan 8.290 nan 0.000 0.408 393 D N 0.446 120.894 120.400 0.081 0.000 2.092 393 D HA -0.163 4.477 4.640 0.001 0.000 0.193 393 D C 1.898 178.331 176.300 0.221 0.000 0.994 393 D CA 1.326 55.384 54.000 0.096 0.000 0.828 393 D CB -0.362 40.456 40.800 0.030 0.000 0.963 393 D HN 0.210 nan 8.370 nan 0.000 0.450 394 L N 0.417 121.794 121.223 0.257 0.000 2.191 394 L HA -0.147 4.193 4.340 0.001 0.000 0.212 394 L C 2.222 179.226 176.870 0.223 0.000 1.103 394 L CA 1.525 56.496 54.840 0.218 0.000 0.769 394 L CB -0.415 41.684 42.059 0.065 0.000 0.908 394 L HN 0.212 nan 8.230 nan 0.000 0.438 395 H N -1.792 117.361 119.070 0.138 0.000 2.333 395 H HA -0.153 4.404 4.556 0.001 0.000 0.302 395 H C 2.051 177.478 175.328 0.166 0.000 1.075 395 H CA 1.252 57.407 56.048 0.179 0.000 1.348 395 H CB 0.436 30.280 29.762 0.137 0.000 1.393 395 H HN 0.278 nan 8.280 nan 0.000 0.509 396 Q N 0.303 120.083 119.800 -0.034 0.000 2.045 396 Q HA -0.121 4.220 4.340 0.001 0.000 0.206 396 Q C 2.430 178.442 176.000 0.020 0.000 0.991 396 Q CA 2.382 58.134 55.803 -0.085 0.000 0.851 396 Q CB -0.844 27.887 28.738 -0.012 0.000 0.911 396 Q HN 0.430 nan 8.270 nan 0.000 0.418 397 T N -0.067 114.561 114.554 0.123 0.000 2.759 397 T HA -0.172 4.178 4.350 0.001 0.000 0.269 397 T C 1.317 176.112 174.700 0.158 0.000 1.042 397 T CA 1.335 63.524 62.100 0.149 0.000 1.140 397 T CB -0.413 68.568 68.868 0.188 0.000 0.864 397 T HN 0.293 nan 8.240 nan 0.000 0.455 398 Y N 1.635 121.944 120.300 0.014 0.000 2.163 398 Y HA 0.054 4.605 4.550 0.001 0.000 0.288 398 Y C 1.986 177.916 175.900 0.050 0.000 1.136 398 Y CA 0.569 58.696 58.100 0.045 0.000 1.147 398 Y CB -0.837 37.688 38.460 0.107 0.000 0.987 398 Y HN 0.159 nan 8.280 nan 0.000 0.509 399 L N -0.229 120.997 121.223 0.006 0.000 2.046 399 L HA -0.221 4.119 4.340 0.001 0.000 0.208 399 L C 2.073 178.931 176.870 -0.021 0.000 1.077 399 L CA 1.685 56.463 54.840 -0.103 0.000 0.747 399 L CB -0.444 41.506 42.059 -0.181 0.000 0.896 399 L HN -0.039 nan 8.230 nan 0.000 0.432 400 K N -0.032 120.382 120.400 0.023 0.000 2.525 400 K HA 0.052 4.373 4.320 0.001 0.000 0.192 400 K C 1.891 178.558 176.600 0.112 0.000 1.029 400 K CA 0.651 56.972 56.287 0.057 0.000 1.029 400 K CB -0.123 32.414 32.500 0.062 0.000 0.814 400 K HN 0.232 nan 8.250 nan 0.000 0.503 401 A N 1.495 124.396 122.820 0.135 0.000 1.930 401 A HA -0.039 4.281 4.320 0.001 0.000 0.217 401 A C -0.647 177.033 177.584 0.160 0.000 1.175 401 A CA 0.945 53.081 52.037 0.165 0.000 0.627 401 A CB -1.184 17.948 19.000 0.220 0.000 0.815 401 A HN 0.165 nan 8.150 nan 0.000 0.443 402 P HA -0.097 nan 4.420 nan 0.000 0.225 402 P C 1.063 178.420 177.300 0.095 0.000 1.148 402 P CA 0.963 64.124 63.100 0.102 0.000 0.779 402 P CB 0.092 31.833 31.700 0.067 0.000 0.780 403 Q N -2.094 117.764 119.800 0.097 0.000 2.250 403 Q HA 0.004 4.344 4.340 0.001 0.000 0.200 403 Q C 0.621 176.679 176.000 0.096 0.000 0.941 403 Q CA 0.417 56.265 55.803 0.075 0.000 0.872 403 Q CB -1.368 27.398 28.738 0.046 0.000 0.965 403 Q HN 0.424 nan 8.270 nan 0.000 0.480 404 H N -0.255 118.840 119.070 0.041 0.000 3.134 404 H HA -0.021 4.536 4.556 0.001 0.000 0.326 404 H C 1.209 176.561 175.328 0.039 0.000 1.017 404 H CA 0.527 56.599 56.048 0.040 0.000 1.359 404 H CB 0.790 30.580 29.762 0.047 0.000 1.300 404 H HN 0.235 nan 8.280 nan 0.000 0.596 405 A N 3.598 126.403 122.820 -0.025 0.000 1.978 405 A HA -0.158 4.163 4.320 0.001 0.000 0.220 405 A C 0.820 178.514 177.584 0.183 0.000 1.170 405 A CA 1.271 53.344 52.037 0.061 0.000 0.636 405 A CB -0.043 18.949 19.000 -0.013 0.000 0.810 405 A HN 0.734 nan 8.150 nan 0.000 0.448 406 Q N -0.620 119.416 119.800 0.394 0.000 2.271 406 Q HA 0.515 4.856 4.340 0.001 0.000 0.258 406 Q C -0.026 176.067 176.000 0.156 0.000 0.936 406 Q CA -0.020 55.937 55.803 0.256 0.000 0.909 406 Q CB 1.549 30.430 28.738 0.238 0.000 1.253 406 Q HN 0.386 nan 8.270 nan 0.000 0.440 407 Q N 0.527 120.396 119.800 0.115 0.000 2.073 407 Q HA 0.191 4.532 4.340 0.001 0.000 0.215 407 Q C 0.460 176.520 176.000 0.100 0.000 0.776 407 Q CA 0.049 55.913 55.803 0.102 0.000 1.008 407 Q CB 1.000 29.803 28.738 0.108 0.000 1.196 407 Q HN 0.553 nan 8.270 nan 0.000 0.458 408 S N 1.013 116.769 115.700 0.094 0.000 2.382 408 S HA -0.066 4.405 4.470 0.001 0.000 0.228 408 S C 1.923 176.595 174.600 0.120 0.000 1.027 408 S CA 0.936 59.194 58.200 0.097 0.000 0.991 408 S CB -0.004 63.249 63.200 0.089 0.000 0.823 408 S HN 0.321 nan 8.310 nan 0.000 0.469 409 I N 1.303 121.943 120.570 0.116 0.000 2.113 409 I HA -0.231 3.939 4.170 0.001 0.000 0.238 409 I C 2.670 178.977 176.117 0.317 0.000 1.070 409 I CA 1.335 62.747 61.300 0.187 0.000 1.332 409 I CB -0.304 37.721 38.000 0.041 0.000 1.044 409 I HN 0.175 nan 8.210 nan 0.000 0.402 410 R N 0.300 120.980 120.500 0.301 0.000 2.117 410 R HA -0.187 4.154 4.340 0.001 0.000 0.243 410 R C 2.203 178.588 176.300 0.142 0.000 1.143 410 R CA 1.213 57.460 56.100 0.245 0.000 0.968 410 R CB -0.288 30.131 30.300 0.200 0.000 0.863 410 R HN 0.374 nan 8.270 nan 0.000 0.444 411 E N 0.664 120.944 120.200 0.134 0.000 2.107 411 E HA -0.161 4.189 4.350 0.001 0.000 0.191 411 E C 1.785 178.446 176.600 0.102 0.000 0.982 411 E CA 0.892 57.350 56.400 0.097 0.000 0.809 411 E CB -0.058 29.692 29.700 0.083 0.000 0.756 411 E HN 0.281 nan 8.360 nan 0.000 0.459 412 K N -0.020 120.466 120.400 0.143 0.000 2.057 412 K HA -0.155 4.165 4.320 0.001 0.000 0.207 412 K C 1.284 177.927 176.600 0.072 0.000 1.049 412 K CA 1.089 57.445 56.287 0.115 0.000 0.931 412 K CB -0.154 32.437 32.500 0.152 0.000 0.714 412 K HN 0.084 nan 8.250 nan 0.000 0.440 413 Y N 1.032 121.292 120.300 -0.067 0.000 2.477 413 Y HA 0.089 4.640 4.550 0.001 0.000 0.303 413 Y C 1.248 177.092 175.900 -0.093 0.000 1.202 413 Y CA 0.462 58.457 58.100 -0.174 0.000 1.282 413 Y CB 0.304 38.523 38.460 -0.402 0.000 1.071 413 Y HN 0.006 nan 8.280 nan 0.000 0.510 414 K N -0.085 120.354 120.400 0.064 0.000 2.404 414 K HA -0.011 4.310 4.320 0.001 0.000 0.194 414 K C 0.559 177.180 176.600 0.035 0.000 1.023 414 K CA -0.089 56.218 56.287 0.033 0.000 1.094 414 K CB 0.159 32.675 32.500 0.026 0.000 0.841 414 K HN 0.183 nan 8.250 nan 0.000 0.523 415 N N 0.635 119.368 118.700 0.055 0.000 2.530 415 N HA -0.015 4.726 4.740 0.001 0.000 0.273 415 N C 0.436 175.922 175.510 -0.041 0.000 1.173 415 N CA 0.064 53.119 53.050 0.008 0.000 0.967 415 N CB 1.265 39.754 38.487 0.004 0.000 1.109 415 N HN -0.064 nan 8.380 nan 0.000 0.453 416 S N 3.049 118.702 115.700 -0.078 0.000 2.420 416 S HA -0.216 4.254 4.470 0.001 0.000 0.237 416 S C 1.624 176.071 174.600 -0.256 0.000 1.023 416 S CA 1.162 59.295 58.200 -0.112 0.000 0.991 416 S CB -0.108 63.042 63.200 -0.084 0.000 0.792 416 S HN 0.692 nan 8.310 nan 0.000 0.488 417 K N 0.575 120.780 120.400 -0.326 0.000 2.160 417 K HA -0.137 4.183 4.320 0.001 0.000 0.206 417 K C 0.514 176.614 176.600 -0.834 0.000 1.047 417 K CA 1.329 57.271 56.287 -0.575 0.000 0.930 417 K CB -0.144 31.934 32.500 -0.704 0.000 0.720 417 K HN 0.469 nan 8.250 nan 0.000 0.450 418 Y N 0.001 120.055 120.300 -0.409 0.000 2.681 418 Y HA 0.195 4.746 4.550 0.001 0.000 0.267 418 Y C -0.398 175.317 175.900 -0.308 0.000 1.166 418 Y CA -0.463 57.423 58.100 -0.356 0.000 1.209 418 Y CB 0.054 38.404 38.460 -0.183 0.000 1.161 418 Y HN 0.155 nan 8.280 nan 0.000 0.534 419 H N -1.744 117.366 119.070 0.067 0.000 2.822 419 H HA -0.219 4.337 4.556 0.001 0.000 0.295 419 H C 1.767 177.124 175.328 0.048 0.000 1.151 419 H CA 0.740 56.813 56.048 0.042 0.000 1.151 419 H CB -1.749 28.034 29.762 0.035 0.000 1.343 419 H HN 0.638 nan 8.280 nan 0.000 0.382 420 G N 0.014 108.866 108.800 0.087 0.000 2.280 420 G HA2 -0.422 3.539 3.960 0.001 0.000 0.282 420 G HA3 -0.422 3.539 3.960 0.001 0.000 0.282 420 G C 1.509 176.426 174.900 0.028 0.000 1.000 420 G CA 2.047 47.180 45.100 0.056 0.000 0.751 420 G HN 1.111 nan 8.290 nan 0.000 0.515 421 V N -1.926 118.031 119.914 0.071 0.000 2.409 421 V HA -0.319 3.802 4.120 0.001 0.000 0.261 421 V C 2.616 178.634 176.094 -0.127 0.000 1.099 421 V CA 3.128 65.437 62.300 0.016 0.000 1.100 421 V CB -1.339 30.520 31.823 0.060 0.000 0.677 421 V HN 1.057 nan 8.190 nan 0.000 0.460 422 S N -0.322 115.187 115.700 -0.318 0.000 2.441 422 S HA -0.170 4.301 4.470 0.001 0.000 0.242 422 S C 1.681 176.173 174.600 -0.180 0.000 1.018 422 S CA 2.128 59.998 58.200 -0.549 0.000 0.988 422 S CB -0.640 62.279 63.200 -0.467 0.000 0.778 422 S HN 0.645 nan 8.310 nan 0.000 0.498 423 L N 1.432 122.611 121.223 -0.075 0.000 2.062 423 L HA 0.278 4.619 4.340 0.001 0.000 0.202 423 L C 1.077 177.952 176.870 0.007 0.000 1.079 423 L CA 0.069 54.898 54.840 -0.018 0.000 0.755 423 L CB -1.785 40.270 42.059 -0.007 0.000 0.913 423 L HN 0.436 nan 8.230 nan 0.000 0.445 424 L N 0.946 122.181 121.223 0.020 0.000 2.715 424 L HA -0.108 4.232 4.340 0.001 0.000 0.317 424 L C 0.292 177.169 176.870 0.012 0.000 1.263 424 L CA 0.444 55.300 54.840 0.025 0.000 0.860 424 L CB -1.479 40.608 42.059 0.048 0.000 1.103 424 L HN 0.382 nan 8.230 nan 0.000 0.522 425 N N 3.059 121.741 118.700 -0.029 0.000 2.444 425 N HA 0.354 5.095 4.740 0.001 0.000 0.271 425 N C -2.351 173.067 175.510 -0.153 0.000 1.069 425 N CA -1.209 51.789 53.050 -0.087 0.000 0.965 425 N CB 0.662 39.110 38.487 -0.065 0.000 1.092 425 N HN 0.462 nan 8.380 nan 0.000 0.476 426 P HA 0.142 nan 4.420 nan 0.000 0.268 426 P C -2.678 174.529 177.300 -0.154 0.000 1.204 426 P CA -0.933 61.858 63.100 -0.515 0.000 0.768 426 P CB -0.111 31.052 31.700 -0.894 0.000 0.842 427 P HA 0.054 nan 4.420 nan 0.000 0.271 427 P C 0.782 178.174 177.300 0.154 0.000 1.220 427 P CA 0.104 63.202 63.100 -0.002 0.000 0.768 427 P CB 0.314 31.964 31.700 -0.084 0.000 0.848 428 E N 0.625 120.894 120.200 0.116 0.000 2.347 428 E HA -0.052 4.298 4.350 0.001 0.000 0.196 428 E C 0.525 177.279 176.600 0.258 0.000 1.008 428 E CA 0.521 57.026 56.400 0.175 0.000 0.852 428 E CB -0.091 29.658 29.700 0.082 0.000 0.783 428 E HN 0.341 nan 8.360 nan 0.000 0.505 429 T N -0.734 113.921 114.554 0.169 0.000 2.906 429 T HA 0.375 4.726 4.350 0.001 0.000 0.295 429 T C 0.033 174.761 174.700 0.046 0.000 1.061 429 T CA -0.806 61.365 62.100 0.119 0.000 1.000 429 T CB 1.403 70.331 68.868 0.101 0.000 1.103 429 T HN 0.119 nan 8.240 nan 0.000 0.486 430 L N 3.447 124.609 121.223 -0.101 0.000 2.591 430 L HA 0.334 4.674 4.340 0.001 0.000 0.228 430 L C 1.711 178.470 176.870 -0.186 0.000 1.133 430 L CA 0.230 54.936 54.840 -0.223 0.000 0.880 430 L CB -0.347 41.538 42.059 -0.291 0.000 1.033 430 L HN 0.871 nan 8.230 nan 0.000 0.450 431 N N 1.273 119.975 118.700 0.002 0.000 2.654 431 N HA -0.225 4.516 4.740 0.001 0.000 0.248 431 N C 0.473 175.963 175.510 -0.034 0.000 1.116 431 N CA -0.006 53.059 53.050 0.026 0.000 0.730 431 N CB -0.369 38.193 38.487 0.125 0.000 1.040 431 N HN 0.402 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.176 121.223 -0.078 0.000 2.949 432 L HA 0.000 4.341 4.340 0.001 0.000 0.249 432 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 432 L CB 0.000 41.993 42.059 -0.111 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502