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 2bpm_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 0.000 176.092 176.094 -0.003 0.000 1.182 175 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 175 V CB 0.000 31.699 31.823 -0.207 0.000 1.184 176 P HA 0.084 nan 4.420 nan 0.000 0.271 176 P C 0.682 178.001 177.300 0.031 0.000 1.228 176 P CA -0.004 63.151 63.100 0.091 0.000 0.797 176 P CB 0.655 32.452 31.700 0.162 0.000 0.914 177 D N -1.025 119.334 120.400 -0.068 0.000 2.289 177 D HA -0.074 4.566 4.640 -0.000 0.000 0.207 177 D C 0.495 176.573 176.300 -0.371 0.000 0.966 177 D CA 0.888 54.727 54.000 -0.268 0.000 0.868 177 D CB 0.205 40.735 40.800 -0.451 0.000 0.943 177 D HN 0.387 nan 8.370 nan 0.000 0.514 178 Y N -0.359 119.983 120.300 0.071 0.000 2.555 178 Y HA 0.128 4.678 4.550 -0.000 0.000 0.259 178 Y C 1.814 177.775 175.900 0.102 0.000 1.179 178 Y CA -0.530 57.609 58.100 0.065 0.000 1.230 178 Y CB -0.283 38.193 38.460 0.027 0.000 1.146 178 Y HN 0.074 nan 8.280 nan 0.000 0.526 179 H N 1.509 120.654 119.070 0.124 0.000 2.267 179 H HA -0.186 4.370 4.556 -0.000 0.000 0.291 179 H C 1.387 176.805 175.328 0.150 0.000 1.094 179 H CA 2.427 58.544 56.048 0.115 0.000 1.227 179 H CB 0.376 30.178 29.762 0.066 0.000 1.351 179 H HN 0.280 nan 8.280 nan 0.000 0.483 180 E N 0.485 120.894 120.200 0.348 0.000 2.077 180 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 180 E C 2.059 178.811 176.600 0.254 0.000 0.989 180 E CA 0.800 57.377 56.400 0.294 0.000 0.800 180 E CB -0.304 29.511 29.700 0.191 0.000 0.746 180 E HN 0.610 nan 8.360 nan 0.000 0.452 181 D N 0.715 121.244 120.400 0.216 0.000 2.097 181 D HA -0.111 4.528 4.640 -0.000 0.000 0.195 181 D C 2.191 178.602 176.300 0.185 0.000 0.989 181 D CA 0.737 54.850 54.000 0.188 0.000 0.827 181 D CB -0.200 40.719 40.800 0.199 0.000 0.966 181 D HN 0.214 nan 8.370 nan 0.000 0.456 182 I N 0.617 121.289 120.570 0.171 0.000 2.286 182 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 182 I C 2.543 178.736 176.117 0.126 0.000 1.115 182 I CA 0.953 62.333 61.300 0.134 0.000 1.392 182 I CB -0.388 37.643 38.000 0.050 0.000 1.065 182 I HN 0.163 nan 8.210 nan 0.000 0.418 183 H N 1.080 120.184 119.070 0.056 0.000 2.299 183 H HA -0.150 4.406 4.556 -0.000 0.000 0.302 183 H C 2.169 177.581 175.328 0.141 0.000 1.078 183 H CA 2.125 58.216 56.048 0.072 0.000 1.323 183 H CB 0.090 29.939 29.762 0.145 0.000 1.381 183 H HN 0.182 nan 8.280 nan 0.000 0.498 184 T N 0.614 115.239 114.554 0.117 0.000 2.737 184 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 184 T C 1.721 176.469 174.700 0.080 0.000 1.040 184 T CA 1.715 63.858 62.100 0.071 0.000 1.142 184 T CB -0.668 68.285 68.868 0.142 0.000 0.861 184 T HN 0.415 nan 8.240 nan 0.000 0.456 185 Y N 1.410 121.703 120.300 -0.011 0.000 2.220 185 Y HA 0.089 4.639 4.550 -0.000 0.000 0.291 185 Y C 1.973 177.857 175.900 -0.027 0.000 1.129 185 Y CA 0.713 58.805 58.100 -0.013 0.000 1.161 185 Y CB -0.500 37.954 38.460 -0.010 0.000 0.997 185 Y HN 0.130 nan 8.280 nan 0.000 0.522 186 L N -0.374 120.760 121.223 -0.147 0.000 2.083 186 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 186 L C 2.554 179.417 176.870 -0.013 0.000 1.083 186 L CA 1.004 55.697 54.840 -0.244 0.000 0.752 186 L CB -0.473 41.310 42.059 -0.461 0.000 0.899 186 L HN 0.077 nan 8.230 nan 0.000 0.433 187 R N 0.335 120.851 120.500 0.026 0.000 2.120 187 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 187 R C 2.015 178.314 176.300 -0.002 0.000 1.123 187 R CA 1.119 57.259 56.100 0.067 0.000 0.975 187 R CB -0.317 29.939 30.300 -0.074 0.000 0.866 187 R HN 0.532 nan 8.270 nan 0.000 0.446 188 E N -0.341 119.816 120.200 -0.071 0.000 2.046 188 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 188 E C 1.940 178.464 176.600 -0.127 0.000 0.982 188 E CA 0.822 57.174 56.400 -0.079 0.000 0.800 188 E CB 0.018 29.681 29.700 -0.062 0.000 0.756 188 E HN 0.072 nan 8.360 nan 0.000 0.449 189 M N 0.841 120.282 119.600 -0.265 0.000 2.175 189 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 189 M C 2.167 178.419 176.300 -0.080 0.000 1.063 189 M CA 1.383 56.547 55.300 -0.227 0.000 1.119 189 M CB -0.955 31.414 32.600 -0.385 0.000 1.377 189 M HN 0.172 nan 8.290 nan 0.000 0.415 190 E N -0.018 120.176 120.200 -0.010 0.000 2.204 190 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 190 E C 1.694 178.313 176.600 0.032 0.000 0.990 190 E CA 1.295 57.731 56.400 0.059 0.000 0.821 190 E CB -0.435 29.359 29.700 0.157 0.000 0.750 190 E HN 0.274 nan 8.360 nan 0.000 0.477 191 V N 0.951 120.873 119.914 0.013 0.000 2.871 191 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 191 V C 2.004 178.101 176.094 0.005 0.000 1.082 191 V CA 1.659 63.966 62.300 0.012 0.000 1.105 191 V CB -0.267 31.562 31.823 0.010 0.000 0.713 191 V HN 0.255 nan 8.190 nan 0.000 0.473 192 K N -0.910 119.486 120.400 -0.007 0.000 2.202 192 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 192 K C 1.576 178.174 176.600 -0.003 0.000 1.051 192 K CA 1.062 57.344 56.287 -0.008 0.000 0.977 192 K CB -0.074 32.415 32.500 -0.018 0.000 0.792 192 K HN 0.381 nan 8.250 nan 0.000 0.469 193 C N 2.300 121.601 119.300 0.001 0.000 2.454 193 C HA 0.177 4.637 4.460 -0.000 0.000 0.321 193 C C 0.592 175.600 174.990 0.030 0.000 1.299 193 C CA -0.674 58.352 59.018 0.013 0.000 1.683 193 C CB -1.669 26.082 27.740 0.017 0.000 1.772 193 C HN 0.161 nan 8.230 nan 0.000 0.596 194 K N 3.382 123.797 120.400 0.026 0.000 2.312 194 K HA 0.303 4.623 4.320 -0.000 0.000 0.287 194 K C -1.838 174.784 176.600 0.037 0.000 1.062 194 K CA -1.387 54.922 56.287 0.037 0.000 0.934 194 K CB 0.373 32.891 32.500 0.030 0.000 1.027 194 K HN 0.186 nan 8.250 nan 0.000 0.478 195 P HA 0.140 nan 4.420 nan 0.000 0.276 195 P C -1.075 176.280 177.300 0.092 0.000 1.261 195 P CA -0.463 62.674 63.100 0.061 0.000 0.800 195 P CB 0.601 32.353 31.700 0.087 0.000 1.066 196 K N 0.549 121.018 120.400 0.115 0.000 2.378 196 K HA 0.111 4.431 4.320 -0.000 0.000 0.288 196 K C 1.428 178.134 176.600 0.178 0.000 1.057 196 K CA -0.421 55.941 56.287 0.124 0.000 0.971 196 K CB 0.343 32.911 32.500 0.114 0.000 0.975 196 K HN 0.107 nan 8.250 nan 0.000 0.475 197 V N 2.655 122.610 119.914 0.069 0.000 2.317 197 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 197 V C 1.618 177.679 176.094 -0.056 0.000 1.065 197 V CA 2.309 64.611 62.300 0.003 0.000 1.049 197 V CB -0.419 31.373 31.823 -0.051 0.000 0.651 197 V HN 1.026 nan 8.190 nan 0.000 0.450 198 G N -1.424 107.356 108.800 -0.033 0.000 3.814 198 G HA2 0.125 4.085 3.960 -0.000 0.000 0.293 198 G HA3 0.125 4.085 3.960 -0.000 0.000 0.293 198 G C 0.754 175.628 174.900 -0.043 0.000 1.243 198 G CA 0.198 45.253 45.100 -0.076 0.000 1.053 198 G HN 0.681 nan 8.290 nan 0.000 0.562 199 Y N -1.287 119.005 120.300 -0.014 0.000 2.439 199 Y HA 0.111 4.661 4.550 -0.000 0.000 0.292 199 Y C 2.162 178.060 175.900 -0.003 0.000 1.130 199 Y CA 0.801 58.896 58.100 -0.009 0.000 1.254 199 Y CB -0.183 38.275 38.460 -0.003 0.000 1.000 199 Y HN 0.209 nan 8.280 nan 0.000 0.554 200 M N 2.254 121.569 119.600 -0.476 0.000 2.229 200 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 200 M C 2.162 178.411 176.300 -0.086 0.000 1.063 200 M CA 1.948 57.079 55.300 -0.282 0.000 1.114 200 M CB -0.442 31.916 32.600 -0.403 0.000 1.387 200 M HN 0.461 nan 8.290 nan 0.000 0.420 201 K N -0.859 119.489 120.400 -0.086 0.000 2.211 201 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 201 K C 1.422 178.018 176.600 -0.007 0.000 1.050 201 K CA 1.297 57.558 56.287 -0.043 0.000 0.945 201 K CB -0.429 32.042 32.500 -0.048 0.000 0.732 201 K HN 0.296 nan 8.250 nan 0.000 0.451 202 K N 0.745 121.156 120.400 0.017 0.000 2.487 202 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 202 K C 0.147 176.779 176.600 0.054 0.000 1.027 202 K CA 0.136 56.444 56.287 0.036 0.000 1.054 202 K CB 0.293 32.821 32.500 0.048 0.000 0.824 202 K HN 0.182 nan 8.250 nan 0.000 0.510 203 Q N 1.027 120.869 119.800 0.070 0.000 2.256 203 Q HA 0.107 4.447 4.340 -0.000 0.000 0.254 203 Q C -1.735 174.292 176.000 0.045 0.000 0.916 203 Q CA -1.572 54.279 55.803 0.080 0.000 0.932 203 Q CB 1.394 30.208 28.738 0.126 0.000 1.207 203 Q HN 0.040 nan 8.270 nan 0.000 0.426 204 P HA 0.041 nan 4.420 nan 0.000 0.245 204 P C 0.096 177.411 177.300 0.024 0.000 1.203 204 P CA 0.646 63.760 63.100 0.024 0.000 0.792 204 P CB 0.761 32.472 31.700 0.019 0.000 0.997 205 D N -0.371 120.049 120.400 0.034 0.000 2.502 205 D HA 0.151 4.791 4.640 -0.000 0.000 0.232 205 D C 0.746 177.067 176.300 0.036 0.000 1.137 205 D CA -0.087 53.931 54.000 0.030 0.000 0.827 205 D CB 0.494 41.313 40.800 0.031 0.000 1.141 205 D HN 0.164 nan 8.370 nan 0.000 0.517 206 I N -1.043 119.557 120.570 0.049 0.000 2.797 206 I HA 0.701 4.871 4.170 -0.000 0.000 0.307 206 I C -0.273 175.870 176.117 0.043 0.000 1.033 206 I CA -0.712 60.620 61.300 0.054 0.000 1.071 206 I CB 2.143 40.193 38.000 0.084 0.000 1.255 206 I HN -0.149 nan 8.210 nan 0.000 0.445 207 T N -0.706 113.869 114.554 0.035 0.000 2.864 207 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 207 T C 0.381 175.089 174.700 0.014 0.000 1.082 207 T CA -0.741 61.366 62.100 0.011 0.000 1.009 207 T CB 1.527 70.397 68.868 0.003 0.000 1.234 207 T HN 0.740 nan 8.240 nan 0.000 0.526 208 N N 0.403 119.096 118.700 -0.012 0.000 2.069 208 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 208 N C 2.095 177.623 175.510 0.031 0.000 1.031 208 N CA 1.354 54.402 53.050 -0.004 0.000 0.852 208 N CB -0.197 38.276 38.487 -0.023 0.000 1.018 208 N HN 0.597 nan 8.380 nan 0.000 0.423 209 S N 0.926 116.639 115.700 0.023 0.000 2.365 209 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 209 S C 1.919 176.548 174.600 0.048 0.000 1.039 209 S CA 1.172 59.393 58.200 0.034 0.000 1.033 209 S CB -0.145 63.063 63.200 0.014 0.000 0.887 209 S HN 0.227 nan 8.310 nan 0.000 0.447 210 M N 0.438 120.063 119.600 0.041 0.000 2.175 210 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 210 M C 2.487 178.827 176.300 0.066 0.000 1.063 210 M CA 1.437 56.765 55.300 0.046 0.000 1.119 210 M CB -0.388 32.236 32.600 0.040 0.000 1.377 210 M HN 0.329 nan 8.290 nan 0.000 0.415 211 R N 0.867 121.414 120.500 0.078 0.000 2.066 211 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 211 R C 2.232 178.594 176.300 0.103 0.000 1.131 211 R CA 1.559 57.718 56.100 0.100 0.000 0.955 211 R CB -0.262 30.104 30.300 0.109 0.000 0.851 211 R HN 0.328 nan 8.270 nan 0.000 0.432 212 A N 1.326 124.206 122.820 0.101 0.000 1.908 212 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 212 A C 2.166 179.826 177.584 0.126 0.000 1.181 212 A CA 1.583 53.692 52.037 0.120 0.000 0.627 212 A CB -0.574 18.522 19.000 0.160 0.000 0.818 212 A HN 0.395 nan 8.150 nan 0.000 0.445 213 I N -0.899 119.740 120.570 0.115 0.000 2.361 213 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 213 I C 2.413 178.621 176.117 0.152 0.000 1.133 213 I CA 1.082 62.452 61.300 0.117 0.000 1.413 213 I CB -0.255 37.788 38.000 0.072 0.000 1.073 213 I HN 0.419 nan 8.210 nan 0.000 0.424 214 L N 0.421 121.730 121.223 0.143 0.000 2.023 214 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 214 L C 2.416 179.449 176.870 0.270 0.000 1.073 214 L CA 1.751 56.713 54.840 0.203 0.000 0.745 214 L CB -0.455 41.693 42.059 0.149 0.000 0.900 214 L HN -0.066 nan 8.230 nan 0.000 0.435 215 V N 0.129 120.143 119.914 0.168 0.000 2.295 215 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 215 V C 2.345 178.507 176.094 0.112 0.000 1.049 215 V CA 2.093 64.461 62.300 0.113 0.000 1.024 215 V CB -0.945 30.907 31.823 0.049 0.000 0.648 215 V HN 0.607 nan 8.190 nan 0.000 0.447 216 D N -1.201 119.271 120.400 0.121 0.000 2.133 216 D HA -0.294 4.346 4.640 -0.000 0.000 0.195 216 D C 1.863 178.262 176.300 0.164 0.000 0.997 216 D CA 1.846 55.913 54.000 0.112 0.000 0.840 216 D CB -0.231 40.643 40.800 0.122 0.000 0.947 216 D HN 0.575 nan 8.370 nan 0.000 0.452 217 W N 0.776 122.101 121.300 0.041 0.000 2.358 217 W HA -0.068 4.592 4.660 -0.000 0.000 0.303 217 W C 1.738 178.290 176.519 0.056 0.000 1.208 217 W CA 1.135 58.508 57.345 0.048 0.000 1.274 217 W CB -0.449 29.041 29.460 0.050 0.000 1.138 217 W HN 0.028 nan 8.180 nan 0.000 0.515 218 L N -0.044 121.173 121.223 -0.011 0.000 2.131 218 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 218 L C 2.232 178.996 176.870 -0.176 0.000 1.092 218 L CA 1.028 55.734 54.840 -0.224 0.000 0.759 218 L CB -1.093 40.954 42.059 -0.020 0.000 0.903 218 L HN -0.123 nan 8.230 nan 0.000 0.435 219 V N -0.135 119.734 119.914 -0.074 0.000 2.343 219 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 219 V C 2.348 178.408 176.094 -0.056 0.000 1.051 219 V CA 1.755 64.035 62.300 -0.033 0.000 1.036 219 V CB -0.416 31.415 31.823 0.013 0.000 0.654 219 V HN 0.479 nan 8.190 nan 0.000 0.451 220 E N -0.186 119.956 120.200 -0.097 0.000 2.072 220 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 220 E C 2.289 178.793 176.600 -0.161 0.000 0.985 220 E CA 1.391 57.731 56.400 -0.100 0.000 0.801 220 E CB -0.231 29.424 29.700 -0.075 0.000 0.750 220 E HN 0.439 nan 8.360 nan 0.000 0.452 221 V N 1.072 120.787 119.914 -0.332 0.000 2.332 221 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 221 V C 2.367 178.426 176.094 -0.058 0.000 1.055 221 V CA 2.048 64.182 62.300 -0.277 0.000 1.038 221 V CB -0.964 30.505 31.823 -0.590 0.000 0.651 221 V HN 0.422 nan 8.190 nan 0.000 0.450 222 G N -0.784 107.970 108.800 -0.076 0.000 2.422 222 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 222 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 222 G C 1.508 176.424 174.900 0.027 0.000 1.146 222 G CA 0.585 45.690 45.100 0.007 0.000 0.769 222 G HN 0.470 nan 8.290 nan 0.000 0.547 223 E N 0.324 120.521 120.200 -0.005 0.000 2.107 223 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 223 E C 2.371 178.939 176.600 -0.052 0.000 0.982 223 E CA 0.990 57.383 56.400 -0.011 0.000 0.809 223 E CB -0.132 29.562 29.700 -0.010 0.000 0.756 223 E HN 0.506 nan 8.360 nan 0.000 0.459 224 E N 0.149 120.295 120.200 -0.090 0.000 2.077 224 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 224 E C 0.886 177.236 176.600 -0.416 0.000 0.989 224 E CA 1.226 57.480 56.400 -0.244 0.000 0.800 224 E CB -0.255 29.282 29.700 -0.272 0.000 0.746 224 E HN 0.298 nan 8.360 nan 0.000 0.452 225 Y N 0.611 120.861 120.300 -0.083 0.000 2.524 225 Y HA 0.308 4.858 4.550 -0.000 0.000 0.266 225 Y C -0.159 175.722 175.900 -0.032 0.000 1.180 225 Y CA -0.290 57.768 58.100 -0.071 0.000 1.244 225 Y CB 0.501 38.885 38.460 -0.127 0.000 1.125 225 Y HN -0.220 nan 8.280 nan 0.000 0.524 226 K N 0.868 121.297 120.400 0.049 0.000 3.653 226 K HA -0.186 4.134 4.320 -0.000 0.000 0.275 226 K C -0.842 175.805 176.600 0.079 0.000 0.962 226 K CA 0.551 56.864 56.287 0.044 0.000 0.773 226 K CB -1.931 30.583 32.500 0.022 0.000 1.463 226 K HN 0.463 nan 8.250 nan 0.000 0.450 227 L N 0.860 122.137 121.223 0.089 0.000 2.375 227 L HA 0.273 4.613 4.340 -0.000 0.000 0.268 227 L C 1.297 178.222 176.870 0.092 0.000 1.058 227 L CA -1.053 53.844 54.840 0.096 0.000 0.803 227 L CB 0.741 42.858 42.059 0.098 0.000 1.212 227 L HN 0.106 nan 8.230 nan 0.000 0.451 228 Q N 0.926 120.783 119.800 0.096 0.000 2.421 228 Q HA 0.059 4.399 4.340 -0.000 0.000 0.255 228 Q C 0.463 176.534 176.000 0.119 0.000 1.013 228 Q CA -0.076 55.788 55.803 0.102 0.000 0.895 228 Q CB 0.536 29.330 28.738 0.092 0.000 1.271 228 Q HN 0.464 nan 8.270 nan 0.000 0.460 229 N N 1.383 120.168 118.700 0.142 0.000 2.244 229 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 229 N C 1.423 177.048 175.510 0.191 0.000 1.016 229 N CA 0.896 54.057 53.050 0.185 0.000 0.866 229 N CB 0.059 38.673 38.487 0.212 0.000 0.980 229 N HN 0.560 nan 8.380 nan 0.000 0.430 230 E N 0.722 120.985 120.200 0.104 0.000 2.085 230 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 230 E C 1.483 178.145 176.600 0.103 0.000 0.994 230 E CA 1.627 58.069 56.400 0.070 0.000 0.801 230 E CB -0.422 29.313 29.700 0.057 0.000 0.743 230 E HN 0.258 nan 8.360 nan 0.000 0.453 231 T N 1.124 115.738 114.554 0.100 0.000 2.684 231 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 231 T C 1.762 176.477 174.700 0.026 0.000 1.036 231 T CA 1.434 63.577 62.100 0.072 0.000 1.148 231 T CB -0.533 68.390 68.868 0.091 0.000 0.863 231 T HN 0.229 nan 8.240 nan 0.000 0.436 232 L N 0.875 122.136 121.223 0.062 0.000 2.012 232 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 232 L C 2.394 179.239 176.870 -0.042 0.000 1.073 232 L CA 1.930 56.777 54.840 0.011 0.000 0.748 232 L CB -0.801 41.279 42.059 0.034 0.000 0.891 232 L HN 0.382 nan 8.230 nan 0.000 0.431 233 H N -0.662 118.369 119.070 -0.065 0.000 2.353 233 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 233 H C 2.323 177.544 175.328 -0.179 0.000 1.090 233 H CA 2.030 58.027 56.048 -0.086 0.000 1.327 233 H CB -0.008 29.725 29.762 -0.048 0.000 1.383 233 H HN 0.388 nan 8.280 nan 0.000 0.508 234 L N 0.100 121.243 121.223 -0.134 0.000 2.056 234 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 234 L C 2.949 179.239 176.870 -0.967 0.000 1.078 234 L CA 0.835 55.375 54.840 -0.500 0.000 0.749 234 L CB -0.449 41.351 42.059 -0.432 0.000 0.901 234 L HN 0.219 nan 8.230 nan 0.000 0.433 235 A N -0.443 122.025 122.820 -0.587 0.000 1.933 235 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 235 A C 2.311 179.749 177.584 -0.243 0.000 1.175 235 A CA 1.676 53.455 52.037 -0.432 0.000 0.628 235 A CB -0.719 18.185 19.000 -0.159 0.000 0.814 235 A HN 0.213 nan 8.150 nan 0.000 0.444 236 V N 1.396 121.200 119.914 -0.183 0.000 2.358 236 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 236 V C 2.576 178.645 176.094 -0.040 0.000 1.047 236 V CA 2.015 64.266 62.300 -0.081 0.000 1.035 236 V CB -0.942 30.822 31.823 -0.098 0.000 0.658 236 V HN 0.822 nan 8.190 nan 0.000 0.452 237 N N -0.017 118.631 118.700 -0.086 0.000 2.104 237 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 237 N C 1.945 177.538 175.510 0.139 0.000 1.024 237 N CA 1.943 55.002 53.050 0.015 0.000 0.853 237 N CB -0.237 38.252 38.487 0.003 0.000 1.008 237 N HN 0.477 nan 8.380 nan 0.000 0.424 238 Y N 1.478 121.763 120.300 -0.025 0.000 2.145 238 Y HA -0.025 4.525 4.550 -0.000 0.000 0.286 238 Y C 2.634 178.532 175.900 -0.003 0.000 1.145 238 Y CA 0.311 58.391 58.100 -0.034 0.000 1.148 238 Y CB -0.981 37.437 38.460 -0.071 0.000 0.981 238 Y HN 0.022 nan 8.280 nan 0.000 0.507 239 I N 0.059 120.718 120.570 0.148 0.000 2.208 239 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 239 I C 1.927 178.086 176.117 0.070 0.000 1.097 239 I CA 1.733 63.083 61.300 0.084 0.000 1.363 239 I CB -0.373 37.661 38.000 0.057 0.000 1.051 239 I HN 0.125 nan 8.210 nan 0.000 0.413 240 D N 0.519 120.955 120.400 0.061 0.000 2.144 240 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 240 D C 2.366 178.569 176.300 -0.162 0.000 0.978 240 D CA 1.022 55.014 54.000 -0.013 0.000 0.833 240 D CB -0.145 40.744 40.800 0.149 0.000 0.961 240 D HN 0.293 nan 8.370 nan 0.000 0.470 241 R N -0.425 120.063 120.500 -0.021 0.000 2.075 241 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 241 R C 2.221 178.476 176.300 -0.074 0.000 1.126 241 R CA 0.635 56.710 56.100 -0.042 0.000 0.963 241 R CB -0.402 29.913 30.300 0.024 0.000 0.858 241 R HN 0.136 nan 8.270 nan 0.000 0.435 242 F N 1.367 121.228 119.950 -0.147 0.000 2.102 242 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 242 F C 1.752 177.425 175.800 -0.211 0.000 1.105 242 F CA 1.470 59.381 58.000 -0.148 0.000 1.239 242 F CB -0.088 38.850 39.000 -0.104 0.000 0.991 242 F HN -0.091 nan 8.300 nan 0.000 0.474 243 L N -0.786 120.399 121.223 -0.063 0.000 2.362 243 L HA -0.149 4.191 4.340 -0.000 0.000 0.219 243 L C 2.263 178.782 176.870 -0.584 0.000 1.134 243 L CA 0.731 55.403 54.840 -0.279 0.000 0.807 243 L CB -0.745 41.131 42.059 -0.305 0.000 0.927 243 L HN 0.069 nan 8.230 nan 0.000 0.447 244 S N -0.621 114.702 115.700 -0.629 0.000 2.474 244 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 244 S C 1.850 176.329 174.600 -0.201 0.000 0.997 244 S CA 1.345 59.306 58.200 -0.399 0.000 0.949 244 S CB 0.036 63.092 63.200 -0.240 0.000 0.766 244 S HN 0.653 nan 8.310 nan 0.000 0.517 245 S N -1.124 114.421 115.700 -0.258 0.000 2.679 245 S HA 0.395 4.865 4.470 -0.000 0.000 0.258 245 S C 0.138 174.578 174.600 -0.267 0.000 1.068 245 S CA -0.489 57.577 58.200 -0.223 0.000 1.115 245 S CB 0.305 63.368 63.200 -0.227 0.000 1.078 245 S HN 0.116 nan 8.310 nan 0.000 0.603 246 M N 2.576 121.961 119.600 -0.358 0.000 2.134 246 M HA 0.509 4.989 4.480 -0.000 0.000 0.310 246 M C -0.730 175.499 176.300 -0.118 0.000 0.966 246 M CA -0.250 54.852 55.300 -0.330 0.000 0.922 246 M CB 1.250 33.407 32.600 -0.738 0.000 1.537 246 M HN -0.008 nan 8.290 nan 0.000 0.424 247 S N 2.270 117.939 115.700 -0.053 0.000 2.531 247 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 247 S C 0.023 174.653 174.600 0.051 0.000 1.305 247 S CA -0.462 57.746 58.200 0.012 0.000 1.058 247 S CB 0.576 63.781 63.200 0.008 0.000 0.899 247 S HN 0.496 nan 8.310 nan 0.000 0.493 248 V N 4.565 124.528 119.914 0.081 0.000 2.789 248 V HA 0.443 4.563 4.120 -0.000 0.000 0.311 248 V C -0.294 175.844 176.094 0.072 0.000 1.073 248 V CA -0.835 61.523 62.300 0.097 0.000 0.921 248 V CB 1.853 33.761 31.823 0.142 0.000 1.009 248 V HN 0.714 nan 8.190 nan 0.000 0.426 249 L N 3.267 124.526 121.223 0.059 0.000 2.379 249 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 249 L C 1.715 178.614 176.870 0.049 0.000 1.084 249 L CA -0.611 54.257 54.840 0.048 0.000 0.802 249 L CB 0.854 42.937 42.059 0.040 0.000 1.175 249 L HN 0.644 nan 8.230 nan 0.000 0.448 250 R N 1.893 122.416 120.500 0.039 0.000 2.168 250 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 250 R C 1.877 178.202 176.300 0.041 0.000 1.123 250 R CA 2.003 58.122 56.100 0.033 0.000 0.928 250 R CB -0.896 29.415 30.300 0.018 0.000 0.873 250 R HN 0.980 nan 8.270 nan 0.000 0.434 251 G N 0.553 109.379 108.800 0.044 0.000 2.564 251 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 251 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 251 G C 1.165 176.159 174.900 0.157 0.000 1.124 251 G CA 0.658 45.800 45.100 0.070 0.000 0.764 251 G HN 0.179 nan 8.290 nan 0.000 0.550 252 K N -0.721 119.743 120.400 0.107 0.000 2.412 252 K HA 0.246 4.566 4.320 -0.000 0.000 0.202 252 K C 1.906 178.499 176.600 -0.012 0.000 1.102 252 K CA -0.408 55.916 56.287 0.062 0.000 1.027 252 K CB -0.027 32.488 32.500 0.026 0.000 0.931 252 K HN 0.277 nan 8.250 nan 0.000 0.557 253 L N 2.339 123.579 121.223 0.028 0.000 2.081 253 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 253 L C 2.364 179.224 176.870 -0.017 0.000 1.080 253 L CA 1.989 56.835 54.840 0.011 0.000 0.754 253 L CB -0.357 41.725 42.059 0.038 0.000 0.893 253 L HN 0.256 nan 8.230 nan 0.000 0.433 254 Q N -1.404 118.401 119.800 0.009 0.000 2.172 254 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 254 Q C 2.198 178.152 176.000 -0.078 0.000 0.964 254 Q CA 1.401 57.198 55.803 -0.010 0.000 0.855 254 Q CB -0.162 28.565 28.738 -0.018 0.000 0.918 254 Q HN 0.514 nan 8.270 nan 0.000 0.444 255 L N 0.099 121.088 121.223 -0.390 0.000 2.046 255 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 255 L C 2.110 178.750 176.870 -0.384 0.000 1.077 255 L CA 1.447 55.822 54.840 -0.774 0.000 0.747 255 L CB -0.624 40.750 42.059 -1.141 0.000 0.896 255 L HN 0.095 nan 8.230 nan 0.000 0.432 256 V N 0.061 119.783 119.914 -0.320 0.000 2.295 256 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 256 V C 2.624 178.583 176.094 -0.225 0.000 1.049 256 V CA 1.874 63.947 62.300 -0.377 0.000 1.024 256 V CB -1.634 29.934 31.823 -0.424 0.000 0.648 256 V HN 0.628 nan 8.190 nan 0.000 0.447 257 G N -0.581 108.172 108.800 -0.079 0.000 2.442 257 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 257 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 257 G C 1.681 176.656 174.900 0.125 0.000 1.141 257 G CA 1.634 46.772 45.100 0.064 0.000 0.763 257 G HN 0.487 nan 8.290 nan 0.000 0.554 258 T N 1.606 116.245 114.554 0.143 0.000 2.737 258 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 258 T C 2.834 177.511 174.700 -0.040 0.000 1.038 258 T CA 1.510 63.727 62.100 0.195 0.000 1.144 258 T CB -0.394 68.606 68.868 0.219 0.000 0.866 258 T HN 0.372 nan 8.240 nan 0.000 0.434 259 A N 1.483 124.220 122.820 -0.138 0.000 1.902 259 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 259 A C 2.642 180.119 177.584 -0.178 0.000 1.181 259 A CA 1.838 53.747 52.037 -0.213 0.000 0.623 259 A CB -1.121 17.733 19.000 -0.242 0.000 0.818 259 A HN 0.503 nan 8.150 nan 0.000 0.443 260 A N -0.946 121.808 122.820 -0.109 0.000 1.858 260 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 260 A C 2.189 179.787 177.584 0.023 0.000 1.190 260 A CA 2.322 54.373 52.037 0.023 0.000 0.617 260 A CB -0.537 18.482 19.000 0.032 0.000 0.827 260 A HN 0.522 nan 8.150 nan 0.000 0.443 261 M N -0.735 118.855 119.600 -0.016 0.000 2.149 261 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 261 M C 1.865 178.090 176.300 -0.125 0.000 1.064 261 M CA 1.602 56.910 55.300 0.014 0.000 1.102 261 M CB -0.612 32.083 32.600 0.159 0.000 1.369 261 M HN 0.400 nan 8.290 nan 0.000 0.408 262 L N -0.357 120.555 121.223 -0.519 0.000 2.017 262 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 262 L C 2.029 178.702 176.870 -0.328 0.000 1.073 262 L CA 1.905 56.194 54.840 -0.918 0.000 0.745 262 L CB -0.876 40.564 42.059 -1.032 0.000 0.894 262 L HN 0.411 nan 8.230 nan 0.000 0.432 263 L N -0.612 120.517 121.223 -0.158 0.000 2.056 263 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 263 L C 2.680 179.653 176.870 0.171 0.000 1.078 263 L CA 1.186 56.022 54.840 -0.007 0.000 0.749 263 L CB -0.856 41.187 42.059 -0.027 0.000 0.901 263 L HN 0.403 nan 8.230 nan 0.000 0.433 264 A N -0.679 122.273 122.820 0.219 0.000 1.902 264 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 264 A C 2.482 180.173 177.584 0.178 0.000 1.181 264 A CA 2.135 54.286 52.037 0.190 0.000 0.623 264 A CB -0.576 18.391 19.000 -0.055 0.000 0.818 264 A HN 0.401 nan 8.150 nan 0.000 0.443 265 S N -0.224 115.545 115.700 0.114 0.000 2.368 265 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 265 S C 1.912 176.578 174.600 0.109 0.000 1.029 265 S CA 1.543 59.819 58.200 0.127 0.000 0.988 265 S CB -0.225 63.082 63.200 0.179 0.000 0.838 265 S HN 0.629 nan 8.310 nan 0.000 0.462 266 K N 0.085 120.535 120.400 0.083 0.000 2.147 266 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 266 K C 1.811 178.490 176.600 0.131 0.000 1.049 266 K CA 1.195 57.526 56.287 0.073 0.000 0.936 266 K CB -0.211 32.313 32.500 0.041 0.000 0.722 266 K HN 0.372 nan 8.250 nan 0.000 0.446 267 F N 1.500 121.484 119.950 0.056 0.000 2.219 267 F HA -0.093 4.434 4.527 -0.000 0.000 0.294 267 F C 2.270 178.109 175.800 0.064 0.000 1.086 267 F CA 1.268 59.311 58.000 0.072 0.000 1.330 267 F CB 0.246 39.318 39.000 0.121 0.000 1.047 267 F HN -0.107 nan 8.300 nan 0.000 0.495 268 E N 0.285 120.621 120.200 0.226 0.000 2.127 268 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 268 E C 0.459 177.088 176.600 0.047 0.000 0.964 268 E CA 0.275 56.744 56.400 0.115 0.000 0.832 268 E CB -0.184 29.653 29.700 0.228 0.000 0.790 268 E HN 0.181 nan 8.360 nan 0.000 0.465 269 E N 0.609 120.856 120.200 0.077 0.000 2.398 269 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 269 E C 1.450 178.087 176.600 0.062 0.000 1.046 269 E CA 0.065 56.510 56.400 0.075 0.000 0.908 269 E CB 0.757 30.513 29.700 0.093 0.000 0.963 269 E HN 0.242 nan 8.360 nan 0.000 0.431 270 I N 0.777 121.397 120.570 0.082 0.000 2.202 270 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 270 I C 0.720 176.944 176.117 0.178 0.000 1.091 270 I CA 1.222 62.578 61.300 0.094 0.000 1.368 270 I CB 0.041 38.093 38.000 0.088 0.000 1.058 270 I HN 0.373 nan 8.210 nan 0.000 0.410 271 Y N 3.403 123.722 120.300 0.030 0.000 2.445 271 Y HA 0.401 4.951 4.550 -0.000 0.000 0.332 271 Y C -2.443 173.492 175.900 0.059 0.000 1.037 271 Y CA -3.264 54.859 58.100 0.038 0.000 1.296 271 Y CB 0.643 39.123 38.460 0.033 0.000 1.099 271 Y HN -0.107 nan 8.280 nan 0.000 0.496 272 P HA 0.268 nan 4.420 nan 0.000 0.272 272 P C -2.748 174.438 177.300 -0.190 0.000 1.230 272 P CA -1.171 61.878 63.100 -0.085 0.000 0.788 272 P CB 0.761 32.442 31.700 -0.031 0.000 0.949 273 P HA 0.104 nan 4.420 nan 0.000 0.272 273 P C -0.049 177.254 177.300 0.006 0.000 1.230 273 P CA -0.142 62.903 63.100 -0.091 0.000 0.788 273 P CB 0.324 31.807 31.700 -0.361 0.000 0.949 274 E N 1.012 121.193 120.200 -0.032 0.000 2.373 274 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 274 E C 0.788 177.477 176.600 0.148 0.000 1.073 274 E CA -0.674 55.741 56.400 0.026 0.000 0.894 274 E CB 0.746 30.451 29.700 0.009 0.000 1.008 274 E HN 0.119 nan 8.360 nan 0.000 0.420 275 V N 2.828 122.828 119.914 0.145 0.000 2.380 275 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 275 V C 2.213 178.427 176.094 0.201 0.000 1.063 275 V CA 2.833 65.249 62.300 0.193 0.000 1.055 275 V CB -0.917 30.954 31.823 0.080 0.000 0.657 275 V HN 0.859 nan 8.190 nan 0.000 0.455 276 A N -0.597 122.300 122.820 0.128 0.000 1.948 276 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 276 A C 2.102 179.775 177.584 0.149 0.000 1.177 276 A CA 1.972 54.083 52.037 0.123 0.000 0.636 276 A CB -0.559 18.488 19.000 0.078 0.000 0.815 276 A HN 0.661 nan 8.150 nan 0.000 0.449 277 E N -0.783 119.466 120.200 0.082 0.000 2.106 277 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 277 E C 1.647 178.211 176.600 -0.060 0.000 0.984 277 E CA 0.966 57.366 56.400 -0.001 0.000 0.806 277 E CB -0.440 29.097 29.700 -0.271 0.000 0.750 277 E HN 0.735 nan 8.360 nan 0.000 0.458 278 F N 0.279 120.218 119.950 -0.018 0.000 2.325 278 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 278 F C 2.346 178.226 175.800 0.133 0.000 1.090 278 F CA 0.485 58.495 58.000 0.016 0.000 1.392 278 F CB -0.151 38.836 39.000 -0.022 0.000 1.053 278 F HN -0.142 nan 8.300 nan 0.000 0.521 279 V N -1.336 118.758 119.914 0.299 0.000 2.591 279 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 279 V C 1.949 178.192 176.094 0.248 0.000 1.053 279 V CA 1.277 63.731 62.300 0.257 0.000 1.068 279 V CB -0.783 31.163 31.823 0.205 0.000 0.689 279 V HN 0.351 nan 8.190 nan 0.000 0.462 280 Y N 2.335 122.714 120.300 0.132 0.000 2.163 280 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 280 Y C 2.120 178.116 175.900 0.161 0.000 1.136 280 Y CA 1.917 60.090 58.100 0.121 0.000 1.147 280 Y CB -0.374 38.150 38.460 0.108 0.000 0.987 280 Y HN 0.394 nan 8.280 nan 0.000 0.509 281 I N -0.306 120.323 120.570 0.099 0.000 3.164 281 I HA -0.032 4.138 4.170 -0.000 0.000 0.278 281 I C 1.511 177.813 176.117 0.309 0.000 1.320 281 I CA 1.669 63.047 61.300 0.129 0.000 1.422 281 I CB -1.566 36.566 38.000 0.221 0.000 1.066 281 I HN 0.329 nan 8.210 nan 0.000 0.503 282 T N -4.229 110.434 114.554 0.182 0.000 3.054 282 T HA 0.172 4.522 4.350 -0.000 0.000 0.255 282 T C 0.478 175.144 174.700 -0.057 0.000 1.035 282 T CA -0.009 62.159 62.100 0.112 0.000 0.941 282 T CB -0.367 68.626 68.868 0.208 0.000 1.026 282 T HN 0.351 nan 8.240 nan 0.000 0.533 283 D N 2.726 123.070 120.400 -0.092 0.000 2.716 283 D HA -0.128 4.512 4.640 -0.000 0.000 0.239 283 D C -0.475 175.774 176.300 -0.085 0.000 1.125 283 D CA 1.059 54.986 54.000 -0.122 0.000 0.681 283 D CB -1.590 39.138 40.800 -0.120 0.000 1.070 283 D HN 0.568 nan 8.370 nan 0.000 0.432 284 D N -1.989 118.391 120.400 -0.034 0.000 2.882 284 D HA -0.203 4.437 4.640 -0.000 0.000 0.229 284 D C 1.170 177.412 176.300 -0.097 0.000 1.167 284 D CA 1.508 55.499 54.000 -0.015 0.000 0.759 284 D CB -1.423 39.382 40.800 0.008 0.000 1.088 284 D HN 0.407 nan 8.370 nan 0.000 0.425 285 T N -1.330 113.095 114.554 -0.216 0.000 2.857 285 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 285 T C 0.609 174.973 174.700 -0.560 0.000 1.048 285 T CA 1.089 62.902 62.100 -0.479 0.000 1.139 285 T CB 0.101 68.494 68.868 -0.792 0.000 0.874 285 T HN 0.249 nan 8.240 nan 0.000 0.455 286 Y N 0.813 121.115 120.300 0.004 0.000 2.524 286 Y HA 0.491 5.041 4.550 -0.000 0.000 0.344 286 Y C 0.680 176.598 175.900 0.030 0.000 1.012 286 Y CA -1.901 56.206 58.100 0.012 0.000 1.068 286 Y CB 0.879 39.346 38.460 0.012 0.000 1.249 286 Y HN -0.090 nan 8.280 nan 0.000 0.468 287 T N -2.518 112.151 114.554 0.191 0.000 2.881 287 T HA 0.244 4.594 4.350 -0.000 0.000 0.278 287 T C 1.088 175.859 174.700 0.118 0.000 0.982 287 T CA -0.813 61.360 62.100 0.123 0.000 0.989 287 T CB 1.375 70.293 68.868 0.085 0.000 1.058 287 T HN 0.784 nan 8.240 nan 0.000 0.529 288 K N 0.436 120.893 120.400 0.094 0.000 2.097 288 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 288 K C 2.254 178.888 176.600 0.056 0.000 1.049 288 K CA 1.366 57.701 56.287 0.081 0.000 0.933 288 K CB -0.185 32.358 32.500 0.071 0.000 0.717 288 K HN 0.676 nan 8.250 nan 0.000 0.442 289 K N 0.640 121.071 120.400 0.051 0.000 2.009 289 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 289 K C 2.169 178.783 176.600 0.024 0.000 1.049 289 K CA 1.964 58.271 56.287 0.034 0.000 0.929 289 K CB -0.019 32.501 32.500 0.033 0.000 0.714 289 K HN 0.267 nan 8.250 nan 0.000 0.440 290 Q N -0.090 119.731 119.800 0.036 0.000 2.170 290 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 290 Q C 2.094 178.071 176.000 -0.037 0.000 0.976 290 Q CA 1.446 57.255 55.803 0.011 0.000 0.858 290 Q CB 0.081 28.855 28.738 0.059 0.000 0.907 290 Q HN 0.170 nan 8.270 nan 0.000 0.433 291 V N 1.015 120.922 119.914 -0.011 0.000 2.307 291 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 291 V C 2.146 178.203 176.094 -0.061 0.000 1.045 291 V CA 1.481 63.752 62.300 -0.048 0.000 1.024 291 V CB -0.449 31.381 31.823 0.011 0.000 0.651 291 V HN 0.356 nan 8.190 nan 0.000 0.449 292 L N -0.607 120.602 121.223 -0.024 0.000 2.093 292 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 292 L C 2.778 179.647 176.870 -0.001 0.000 1.085 292 L CA 1.514 56.344 54.840 -0.016 0.000 0.755 292 L CB -0.603 41.462 42.059 0.009 0.000 0.904 292 L HN 0.254 nan 8.230 nan 0.000 0.435 293 R N -0.673 119.821 120.500 -0.011 0.000 2.092 293 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 293 R C 2.196 178.482 176.300 -0.024 0.000 1.119 293 R CA 1.318 57.407 56.100 -0.018 0.000 0.970 293 R CB -0.316 29.959 30.300 -0.042 0.000 0.864 293 R HN 0.206 nan 8.270 nan 0.000 0.440 294 M N 1.291 120.849 119.600 -0.070 0.000 2.229 294 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 294 M C 1.902 178.131 176.300 -0.118 0.000 1.063 294 M CA 1.598 56.828 55.300 -0.118 0.000 1.114 294 M CB -0.160 32.318 32.600 -0.204 0.000 1.387 294 M HN 0.059 nan 8.290 nan 0.000 0.420 295 E N -1.447 118.693 120.200 -0.100 0.000 2.077 295 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 295 E C 2.028 178.576 176.600 -0.085 0.000 0.989 295 E CA 1.634 57.960 56.400 -0.123 0.000 0.800 295 E CB -0.328 29.302 29.700 -0.118 0.000 0.746 295 E HN 0.798 nan 8.360 nan 0.000 0.452 296 H N -0.339 118.661 119.070 -0.116 0.000 2.293 296 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 296 H C 2.262 177.538 175.328 -0.088 0.000 1.082 296 H CA 1.604 57.596 56.048 -0.092 0.000 1.308 296 H CB -0.046 29.694 29.762 -0.038 0.000 1.375 296 H HN 0.219 nan 8.280 nan 0.000 0.495 297 L N 0.401 121.731 121.223 0.179 0.000 2.042 297 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 297 L C 2.280 179.252 176.870 0.171 0.000 1.076 297 L CA 1.351 56.287 54.840 0.159 0.000 0.749 297 L CB -0.726 41.413 42.059 0.134 0.000 0.893 297 L HN 0.264 nan 8.230 nan 0.000 0.432 298 V N -0.458 119.500 119.914 0.074 0.000 2.343 298 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 298 V C 2.602 178.631 176.094 -0.107 0.000 1.051 298 V CA 1.963 64.294 62.300 0.052 0.000 1.036 298 V CB -0.561 31.143 31.823 -0.198 0.000 0.654 298 V HN 0.445 nan 8.190 nan 0.000 0.451 299 L N -0.312 120.738 121.223 -0.289 0.000 2.046 299 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 299 L C 2.625 179.233 176.870 -0.437 0.000 1.077 299 L CA 1.857 56.326 54.840 -0.618 0.000 0.747 299 L CB -0.551 40.866 42.059 -1.069 0.000 0.896 299 L HN 0.315 nan 8.230 nan 0.000 0.432 300 K N 0.107 120.399 120.400 -0.181 0.000 2.002 300 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 300 K C 1.977 178.559 176.600 -0.030 0.000 1.048 300 K CA 1.660 57.934 56.287 -0.021 0.000 0.930 300 K CB -0.042 32.512 32.500 0.090 0.000 0.714 300 K HN 0.088 nan 8.250 nan 0.000 0.438 301 V N 1.676 121.574 119.914 -0.027 0.000 2.490 301 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 301 V C 2.029 178.074 176.094 -0.081 0.000 1.061 301 V CA 1.437 63.691 62.300 -0.077 0.000 1.064 301 V CB -0.295 31.436 31.823 -0.153 0.000 0.670 301 V HN 0.328 nan 8.190 nan 0.000 0.461 302 L N 0.396 121.564 121.223 -0.091 0.000 2.607 302 L HA 0.116 4.456 4.340 -0.000 0.000 0.228 302 L C 1.259 178.073 176.870 -0.093 0.000 1.123 302 L CA 0.709 55.478 54.840 -0.118 0.000 0.890 302 L CB -0.544 41.389 42.059 -0.209 0.000 1.103 302 L HN 0.642 nan 8.230 nan 0.000 0.468 303 T N -3.603 110.921 114.554 -0.050 0.000 3.882 303 T HA -0.327 4.023 4.350 -0.000 0.000 0.366 303 T C 0.410 175.210 174.700 0.168 0.000 0.760 303 T CA 0.574 62.716 62.100 0.069 0.000 1.931 303 T CB -2.815 66.082 68.868 0.049 0.000 1.807 303 T HN 0.311 nan 8.240 nan 0.000 0.790 304 F N -0.972 118.917 119.950 -0.102 0.000 3.079 304 F HA -0.169 4.358 4.527 -0.000 0.000 0.285 304 F C 0.618 176.348 175.800 -0.116 0.000 0.819 304 F CA 1.400 59.333 58.000 -0.112 0.000 1.067 304 F CB -1.360 37.596 39.000 -0.074 0.000 1.263 304 F HN 0.530 nan 8.300 nan 0.000 0.458 305 D N 1.715 122.101 120.400 -0.024 0.000 2.494 305 D HA 0.318 4.958 4.640 -0.000 0.000 0.217 305 D C 1.202 177.395 176.300 -0.178 0.000 1.153 305 D CA -0.073 53.898 54.000 -0.050 0.000 0.954 305 D CB 0.387 41.168 40.800 -0.032 0.000 1.034 305 D HN 0.325 nan 8.370 nan 0.000 0.518 306 L N 0.393 121.476 121.223 -0.233 0.000 2.590 306 L HA 0.193 4.533 4.340 -0.000 0.000 0.227 306 L C 1.455 178.007 176.870 -0.529 0.000 1.099 306 L CA 0.045 54.619 54.840 -0.444 0.000 0.872 306 L CB 0.292 42.042 42.059 -0.515 0.000 1.088 306 L HN 0.163 nan 8.230 nan 0.000 0.479 307 A N 1.435 124.025 122.820 -0.384 0.000 3.077 307 A HA 0.554 4.874 4.320 -0.000 0.000 0.255 307 A C 0.779 178.307 177.584 -0.094 0.000 1.728 307 A CA -0.128 51.747 52.037 -0.270 0.000 1.383 307 A CB -0.769 18.308 19.000 0.128 0.000 1.097 307 A HN 0.224 nan 8.150 nan 0.000 0.634 308 A N 1.628 124.394 122.820 -0.089 0.000 2.340 308 A HA 0.658 4.978 4.320 -0.000 0.000 0.268 308 A C -2.615 174.960 177.584 -0.015 0.000 1.100 308 A CA -1.475 50.552 52.037 -0.017 0.000 0.803 308 A CB 0.041 19.071 19.000 0.049 0.000 1.043 308 A HN 0.414 nan 8.150 nan 0.000 0.488 309 P HA 0.358 nan 4.420 nan 0.000 0.279 309 P C -0.145 177.199 177.300 0.073 0.000 1.239 309 P CA 0.055 63.150 63.100 -0.008 0.000 0.789 309 P CB 1.257 32.987 31.700 0.051 0.000 0.933 310 T N -1.826 112.754 114.554 0.043 0.000 2.888 310 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 310 T C 0.975 175.757 174.700 0.137 0.000 1.063 310 T CA -0.699 61.456 62.100 0.091 0.000 1.010 310 T CB 0.554 69.420 68.868 -0.002 0.000 1.214 310 T HN -0.054 nan 8.240 nan 0.000 0.533 311 V N 1.271 121.255 119.914 0.117 0.000 2.343 311 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 311 V C 2.796 178.829 176.094 -0.102 0.000 1.051 311 V CA 2.265 64.611 62.300 0.077 0.000 1.036 311 V CB -1.255 30.639 31.823 0.119 0.000 0.654 311 V HN 0.948 nan 8.190 nan 0.000 0.451 312 N N 0.082 118.564 118.700 -0.363 0.000 2.061 312 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 312 N C 1.930 177.283 175.510 -0.261 0.000 1.030 312 N CA 1.980 54.794 53.050 -0.394 0.000 0.856 312 N CB -0.189 37.952 38.487 -0.578 0.000 1.023 312 N HN 0.552 nan 8.380 nan 0.000 0.424 313 Q N -1.367 118.291 119.800 -0.236 0.000 2.050 313 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 313 Q C 1.796 177.554 176.000 -0.403 0.000 0.980 313 Q CA 1.455 57.082 55.803 -0.293 0.000 0.840 313 Q CB -0.188 28.349 28.738 -0.335 0.000 0.898 313 Q HN 0.405 nan 8.270 nan 0.000 0.424 314 F N 0.391 120.137 119.950 -0.340 0.000 2.171 314 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 314 F C 1.987 177.222 175.800 -0.942 0.000 1.090 314 F CA 0.951 58.600 58.000 -0.585 0.000 1.293 314 F CB -0.229 38.465 39.000 -0.510 0.000 1.013 314 F HN 0.041 nan 8.300 nan 0.000 0.486 315 L N -0.831 120.077 121.223 -0.524 0.000 2.046 315 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 315 L C 2.393 178.649 176.870 -1.024 0.000 1.077 315 L CA 1.652 56.046 54.840 -0.742 0.000 0.747 315 L CB -1.053 40.647 42.059 -0.599 0.000 0.896 315 L HN 0.128 nan 8.230 nan 0.000 0.432 316 T N -1.108 113.086 114.554 -0.600 0.000 2.684 316 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 316 T C 1.913 176.518 174.700 -0.158 0.000 1.036 316 T CA 1.169 63.092 62.100 -0.294 0.000 1.148 316 T CB -0.128 68.653 68.868 -0.146 0.000 0.863 316 T HN 0.313 nan 8.240 nan 0.000 0.436 317 Q N -0.049 119.617 119.800 -0.223 0.000 2.084 317 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 317 Q C 2.217 178.336 176.000 0.198 0.000 0.978 317 Q CA 1.387 57.150 55.803 -0.066 0.000 0.844 317 Q CB -0.472 28.193 28.738 -0.120 0.000 0.898 317 Q HN 0.605 nan 8.270 nan 0.000 0.426 318 Y N -0.303 119.948 120.300 -0.081 0.000 2.200 318 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 318 Y C 2.169 178.041 175.900 -0.048 0.000 1.137 318 Y CA 0.051 58.021 58.100 -0.216 0.000 1.163 318 Y CB -0.969 37.182 38.460 -0.514 0.000 0.988 318 Y HN 0.043 nan 8.280 nan 0.000 0.518 319 F N -0.119 119.917 119.950 0.142 0.000 2.287 319 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 319 F C 1.909 177.814 175.800 0.176 0.000 1.069 319 F CA 0.613 58.739 58.000 0.209 0.000 1.372 319 F CB -1.382 37.750 39.000 0.220 0.000 1.056 319 F HN 0.060 nan 8.300 nan 0.000 0.523 320 L N -1.069 120.363 121.223 0.348 0.000 2.599 320 L HA -0.059 4.281 4.340 -0.000 0.000 0.230 320 L C 1.304 178.137 176.870 -0.062 0.000 1.141 320 L CA 0.454 55.387 54.840 0.155 0.000 0.877 320 L CB -0.550 41.609 42.059 0.167 0.000 1.009 320 L HN 0.217 nan 8.230 nan 0.000 0.447 321 H N -0.532 118.580 119.070 0.071 0.000 2.528 321 H HA 0.170 4.726 4.556 -0.000 0.000 0.282 321 H C 0.228 175.595 175.328 0.065 0.000 1.097 321 H CA -0.024 56.019 56.048 -0.009 0.000 1.121 321 H CB 0.835 30.523 29.762 -0.124 0.000 1.590 321 H HN 0.325 nan 8.280 nan 0.000 0.553 322 Q N 1.975 121.906 119.800 0.218 0.000 2.655 322 Q HA 0.055 4.395 4.340 -0.000 0.000 0.228 322 Q C 0.816 176.881 176.000 0.109 0.000 1.186 322 Q CA -0.497 55.443 55.803 0.229 0.000 1.004 322 Q CB 0.558 29.478 28.738 0.303 0.000 1.242 322 Q HN 0.257 nan 8.270 nan 0.000 0.558 323 Q N 1.188 121.030 119.800 0.070 0.000 2.062 323 Q HA -0.125 4.215 4.340 -0.000 0.000 0.209 323 Q C -1.050 174.967 176.000 0.028 0.000 0.996 323 Q CA 1.365 57.186 55.803 0.030 0.000 0.859 323 Q CB -1.106 27.644 28.738 0.020 0.000 0.920 323 Q HN 0.632 nan 8.270 nan 0.000 0.415 324 P HA 0.266 nan 4.420 nan 0.000 0.225 324 P C -1.176 176.132 177.300 0.014 0.000 1.830 324 P CA -0.040 63.069 63.100 0.015 0.000 1.051 324 P CB -0.161 31.544 31.700 0.009 0.000 1.929 325 A N 3.215 126.045 122.820 0.017 0.000 2.558 325 A HA -0.060 4.260 4.320 -0.000 0.000 0.262 325 A C 0.489 178.057 177.584 -0.026 0.000 1.049 325 A CA 0.395 52.436 52.037 0.008 0.000 0.804 325 A CB -0.752 18.256 19.000 0.012 0.000 0.957 325 A HN 0.512 nan 8.150 nan 0.000 0.520 326 N N 2.337 121.005 118.700 -0.052 0.000 2.443 326 N HA 0.193 4.933 4.740 -0.000 0.000 0.269 326 N C 0.600 176.039 175.510 -0.119 0.000 0.985 326 N CA -0.553 52.446 53.050 -0.086 0.000 0.921 326 N CB 1.383 39.819 38.487 -0.085 0.000 1.195 326 N HN 0.488 nan 8.380 nan 0.000 0.492 327 C N 2.824 122.055 119.300 -0.116 0.000 2.432 327 C HA 0.018 4.478 4.460 -0.000 0.000 0.280 327 C C 2.481 177.440 174.990 -0.052 0.000 1.353 327 C CA 0.437 59.418 59.018 -0.061 0.000 1.766 327 C CB -0.438 27.302 27.740 0.000 0.000 1.924 327 C HN 0.737 nan 8.230 nan 0.000 0.509 328 K N 0.847 121.128 120.400 -0.199 0.000 2.025 328 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 328 K C 1.945 178.550 176.600 0.008 0.000 1.049 328 K CA 1.225 57.456 56.287 -0.093 0.000 0.933 328 K CB -0.166 32.244 32.500 -0.150 0.000 0.714 328 K HN 0.289 nan 8.250 nan 0.000 0.438 329 V N 1.741 121.617 119.914 -0.063 0.000 2.252 329 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 329 V C 2.024 178.090 176.094 -0.046 0.000 1.056 329 V CA 2.003 64.259 62.300 -0.074 0.000 1.022 329 V CB -0.465 31.273 31.823 -0.142 0.000 0.641 329 V HN 0.403 nan 8.190 nan 0.000 0.445 330 E N 0.042 120.132 120.200 -0.185 0.000 2.038 330 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 330 E C 2.432 179.140 176.600 0.181 0.000 1.000 330 E CA 1.764 57.992 56.400 -0.287 0.000 0.803 330 E CB -0.280 29.113 29.700 -0.510 0.000 0.750 330 E HN 0.534 nan 8.360 nan 0.000 0.448 331 S N 0.926 116.774 115.700 0.247 0.000 2.359 331 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 331 S C 1.915 176.703 174.600 0.312 0.000 1.035 331 S CA 0.981 59.420 58.200 0.397 0.000 1.018 331 S CB -0.281 63.213 63.200 0.490 0.000 0.876 331 S HN 0.154 nan 8.310 nan 0.000 0.448 332 L N 1.909 123.255 121.223 0.206 0.000 2.046 332 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 332 L C 2.349 179.289 176.870 0.116 0.000 1.077 332 L CA 1.899 56.816 54.840 0.128 0.000 0.747 332 L CB -1.188 40.916 42.059 0.075 0.000 0.896 332 L HN 0.234 nan 8.230 nan 0.000 0.432 333 A N -0.673 122.260 122.820 0.188 0.000 1.908 333 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 333 A C 2.226 179.933 177.584 0.204 0.000 1.181 333 A CA 2.196 54.389 52.037 0.261 0.000 0.627 333 A CB -0.560 18.785 19.000 0.574 0.000 0.818 333 A HN 0.492 nan 8.150 nan 0.000 0.445 334 M N -1.831 117.929 119.600 0.267 0.000 2.159 334 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 334 M C 2.132 178.376 176.300 -0.092 0.000 1.063 334 M CA 1.296 56.707 55.300 0.185 0.000 1.110 334 M CB -1.280 31.521 32.600 0.336 0.000 1.374 334 M HN 0.561 nan 8.290 nan 0.000 0.411 335 F N 1.443 121.102 119.950 -0.486 0.000 2.102 335 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 335 F C 2.056 177.524 175.800 -0.554 0.000 1.105 335 F CA 1.451 58.859 58.000 -0.987 0.000 1.239 335 F CB -0.521 37.946 39.000 -0.889 0.000 0.991 335 F HN -0.009 nan 8.300 nan 0.000 0.474 336 L N -0.232 120.696 121.223 -0.491 0.000 2.083 336 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 336 L C 2.751 179.369 176.870 -0.421 0.000 1.083 336 L CA 1.319 55.846 54.840 -0.521 0.000 0.752 336 L CB -1.617 40.257 42.059 -0.308 0.000 0.899 336 L HN 0.350 nan 8.230 nan 0.000 0.433 337 G N -0.645 108.007 108.800 -0.248 0.000 2.408 337 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 337 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 337 G C 1.484 176.281 174.900 -0.173 0.000 1.150 337 G CA 0.502 45.516 45.100 -0.144 0.000 0.776 337 G HN 0.371 nan 8.290 nan 0.000 0.542 338 E N -0.253 119.812 120.200 -0.225 0.000 2.150 338 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 338 E C 2.498 178.875 176.600 -0.370 0.000 0.985 338 E CA 0.210 56.462 56.400 -0.247 0.000 0.814 338 E CB -0.117 29.475 29.700 -0.179 0.000 0.752 338 E HN 0.428 nan 8.360 nan 0.000 0.466 339 L N 0.547 121.452 121.223 -0.530 0.000 2.093 339 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 339 L C 2.629 179.264 176.870 -0.392 0.000 1.085 339 L CA 1.281 55.822 54.840 -0.498 0.000 0.755 339 L CB -0.520 41.164 42.059 -0.625 0.000 0.904 339 L HN 0.228 nan 8.230 nan 0.000 0.435 340 S N 0.135 115.523 115.700 -0.519 0.000 2.440 340 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 340 S C 1.877 176.317 174.600 -0.267 0.000 1.010 340 S CA 0.936 58.703 58.200 -0.723 0.000 0.972 340 S CB -0.654 61.958 63.200 -0.981 0.000 0.774 340 S HN 0.410 nan 8.310 nan 0.000 0.501 341 L N 0.509 121.593 121.223 -0.233 0.000 2.141 341 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 341 L C 2.488 179.325 176.870 -0.055 0.000 1.094 341 L CA 0.776 55.527 54.840 -0.149 0.000 0.763 341 L CB -0.619 41.287 42.059 -0.255 0.000 0.908 341 L HN 0.307 nan 8.230 nan 0.000 0.437 342 I N -0.359 120.168 120.570 -0.071 0.000 2.315 342 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 342 I C 0.309 176.477 176.117 0.085 0.000 1.117 342 I CA 1.272 62.563 61.300 -0.015 0.000 1.404 342 I CB -0.671 37.259 38.000 -0.116 0.000 1.071 342 I HN 0.236 nan 8.210 nan 0.000 0.419 343 D N 1.381 121.872 120.400 0.152 0.000 2.472 343 D HA 0.355 4.995 4.640 -0.000 0.000 0.234 343 D C 1.248 177.653 176.300 0.175 0.000 1.088 343 D CA -0.011 54.106 54.000 0.196 0.000 0.882 343 D CB 1.766 42.718 40.800 0.253 0.000 1.037 343 D HN -0.006 nan 8.370 nan 0.000 0.520 344 A N 2.336 125.213 122.820 0.094 0.000 1.958 344 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 344 A C 1.043 178.620 177.584 -0.012 0.000 1.178 344 A CA 1.321 53.384 52.037 0.042 0.000 0.642 344 A CB -0.042 18.939 19.000 -0.032 0.000 0.816 344 A HN 0.400 nan 8.150 nan 0.000 0.453 345 D N -1.452 118.926 120.400 -0.037 0.000 2.280 345 D HA 0.393 5.033 4.640 -0.000 0.000 0.236 345 D C -2.095 174.118 176.300 -0.146 0.000 1.082 345 D CA -2.086 51.853 54.000 -0.101 0.000 0.834 345 D CB 1.637 42.383 40.800 -0.090 0.000 1.100 345 D HN 0.094 nan 8.370 nan 0.000 0.486 346 P HA 0.069 nan 4.420 nan 0.000 0.272 346 P C 0.364 177.479 177.300 -0.308 0.000 1.408 346 P CA -0.052 62.856 63.100 -0.320 0.000 0.996 346 P CB 0.121 31.638 31.700 -0.306 0.000 1.481 347 Y N -0.193 120.173 120.300 0.110 0.000 2.439 347 Y HA -0.051 4.499 4.550 -0.000 0.000 0.292 347 Y C 2.177 178.137 175.900 0.100 0.000 1.130 347 Y CA 0.532 58.747 58.100 0.191 0.000 1.254 347 Y CB -1.089 37.444 38.460 0.122 0.000 1.000 347 Y HN -0.120 nan 8.280 nan 0.000 0.554 348 L N 0.897 122.187 121.223 0.112 0.000 2.187 348 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 348 L C 2.048 178.913 176.870 -0.009 0.000 1.100 348 L CA 1.669 56.550 54.840 0.067 0.000 0.765 348 L CB -0.775 41.299 42.059 0.024 0.000 0.904 348 L HN 0.302 nan 8.230 nan 0.000 0.437 349 K N -2.475 117.834 120.400 -0.151 0.000 2.476 349 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 349 K C -0.737 175.620 176.600 -0.405 0.000 1.025 349 K CA 0.022 56.129 56.287 -0.299 0.000 1.138 349 K CB -0.057 32.184 32.500 -0.432 0.000 0.860 349 K HN 0.052 nan 8.250 nan 0.000 0.515 350 Y N 0.900 121.210 120.300 0.017 0.000 2.409 350 Y HA 0.352 4.902 4.550 -0.000 0.000 0.343 350 Y C 0.074 175.974 175.900 0.000 0.000 0.973 350 Y CA -1.365 56.737 58.100 0.004 0.000 1.064 350 Y CB 1.491 39.979 38.460 0.048 0.000 1.207 350 Y HN -0.138 nan 8.280 nan 0.000 0.452 351 L N 5.088 126.392 121.223 0.135 0.000 2.439 351 L HA 0.138 4.478 4.340 -0.000 0.000 0.269 351 L C -1.449 175.424 176.870 0.006 0.000 1.179 351 L CA -1.426 53.442 54.840 0.046 0.000 0.828 351 L CB 0.720 42.780 42.059 0.000 0.000 1.106 351 L HN 0.477 nan 8.230 nan 0.000 0.467 352 P HA -0.187 nan 4.420 nan 0.000 0.217 352 P C 1.511 178.686 177.300 -0.209 0.000 1.148 352 P CA 1.349 64.447 63.100 -0.003 0.000 0.828 352 P CB 0.185 31.973 31.700 0.147 0.000 0.783 353 S N -1.890 113.440 115.700 -0.617 0.000 2.453 353 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 353 S C 1.852 176.410 174.600 -0.070 0.000 1.005 353 S CA 0.980 58.675 58.200 -0.840 0.000 0.949 353 S CB -1.400 61.118 63.200 -1.136 0.000 0.774 353 S HN -0.033 nan 8.310 nan 0.000 0.510 354 V N 1.628 121.463 119.914 -0.132 0.000 2.446 354 V HA 0.103 4.223 4.120 -0.000 0.000 0.244 354 V C 2.386 178.365 176.094 -0.192 0.000 1.039 354 V CA 1.116 63.264 62.300 -0.253 0.000 1.045 354 V CB -0.552 31.087 31.823 -0.307 0.000 0.681 354 V HN 0.457 nan 8.190 nan 0.000 0.459 355 I N 0.740 121.239 120.570 -0.118 0.000 2.286 355 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 355 I C 2.619 178.717 176.117 -0.032 0.000 1.115 355 I CA 1.495 62.727 61.300 -0.113 0.000 1.392 355 I CB -0.453 37.507 38.000 -0.066 0.000 1.065 355 I HN 0.307 nan 8.210 nan 0.000 0.418 356 A N 0.761 123.615 122.820 0.056 0.000 1.930 356 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 356 A C 2.428 180.265 177.584 0.423 0.000 1.175 356 A CA 1.662 53.823 52.037 0.206 0.000 0.627 356 A CB -1.251 17.828 19.000 0.133 0.000 0.815 356 A HN 0.443 nan 8.150 nan 0.000 0.443 357 G N -0.502 108.490 108.800 0.320 0.000 2.422 357 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 357 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 357 G C 1.695 176.500 174.900 -0.158 0.000 1.146 357 G CA 1.358 46.416 45.100 -0.070 0.000 0.769 357 G HN 0.740 nan 8.290 nan 0.000 0.547 358 A N 1.164 123.903 122.820 -0.135 0.000 1.872 358 A HA 0.368 4.688 4.320 -0.000 0.000 0.214 358 A C 2.803 180.425 177.584 0.064 0.000 1.187 358 A CA 2.050 54.028 52.037 -0.097 0.000 0.614 358 A CB -0.782 18.117 19.000 -0.168 0.000 0.826 358 A HN 0.734 nan 8.150 nan 0.000 0.442 359 A N -1.366 121.507 122.820 0.088 0.000 1.972 359 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 359 A C 2.011 179.752 177.584 0.261 0.000 1.169 359 A CA 1.568 53.673 52.037 0.113 0.000 0.635 359 A CB -0.655 18.390 19.000 0.076 0.000 0.810 359 A HN 0.624 nan 8.150 nan 0.000 0.446 360 F N 0.040 120.159 119.950 0.282 0.000 2.084 360 F HA -0.127 4.400 4.527 -0.000 0.000 0.296 360 F C 2.241 178.270 175.800 0.383 0.000 1.111 360 F CA 2.197 60.454 58.000 0.428 0.000 1.224 360 F CB -0.614 38.766 39.000 0.633 0.000 0.991 360 F HN 0.486 nan 8.300 nan 0.000 0.471 361 H N -0.283 118.985 119.070 0.330 0.000 2.321 361 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 361 H C 2.092 177.468 175.328 0.080 0.000 1.087 361 H CA 2.306 58.471 56.048 0.197 0.000 1.319 361 H CB -0.608 29.251 29.762 0.161 0.000 1.379 361 H HN 0.292 nan 8.280 nan 0.000 0.501 362 L N 0.515 121.738 121.223 0.001 0.000 2.012 362 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 362 L C 2.529 179.398 176.870 -0.003 0.000 1.073 362 L CA 2.099 56.919 54.840 -0.032 0.000 0.748 362 L CB -1.460 40.631 42.059 0.054 0.000 0.891 362 L HN 0.459 nan 8.230 nan 0.000 0.431 363 A N -1.084 121.728 122.820 -0.013 0.000 1.898 363 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 363 A C 2.249 179.779 177.584 -0.090 0.000 1.181 363 A CA 1.775 53.800 52.037 -0.020 0.000 0.620 363 A CB -0.929 18.076 19.000 0.009 0.000 0.819 363 A HN 0.458 nan 8.150 nan 0.000 0.442 364 L N -1.724 119.374 121.223 -0.209 0.000 2.017 364 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 364 L C 2.319 179.122 176.870 -0.111 0.000 1.073 364 L CA 2.363 57.063 54.840 -0.233 0.000 0.745 364 L CB -0.802 41.038 42.059 -0.365 0.000 0.894 364 L HN 0.503 nan 8.230 nan 0.000 0.432 365 Y N 0.169 120.297 120.300 -0.287 0.000 2.114 365 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 365 Y C 2.497 178.316 175.900 -0.136 0.000 1.143 365 Y CA 2.412 60.361 58.100 -0.251 0.000 1.135 365 Y CB -0.862 37.341 38.460 -0.428 0.000 0.980 365 Y HN 0.222 nan 8.280 nan 0.000 0.499 366 T N -0.558 113.957 114.554 -0.065 0.000 2.720 366 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 366 T C 1.998 176.635 174.700 -0.105 0.000 1.037 366 T CA 1.832 63.882 62.100 -0.084 0.000 1.144 366 T CB -0.652 68.280 68.868 0.107 0.000 0.864 366 T HN 0.211 nan 8.240 nan 0.000 0.444 367 V N 1.341 121.208 119.914 -0.078 0.000 2.725 367 V HA -0.005 4.115 4.120 -0.000 0.000 0.247 367 V C 2.586 178.622 176.094 -0.097 0.000 1.058 367 V CA 1.801 64.056 62.300 -0.074 0.000 1.080 367 V CB -0.318 31.470 31.823 -0.059 0.000 0.713 367 V HN 0.729 nan 8.190 nan 0.000 0.465 368 T N -4.468 110.018 114.554 -0.113 0.000 2.986 368 T HA 0.355 4.705 4.350 -0.000 0.000 0.264 368 T C 1.509 176.141 174.700 -0.113 0.000 0.964 368 T CA 1.021 63.064 62.100 -0.096 0.000 0.895 368 T CB 1.026 69.853 68.868 -0.068 0.000 1.163 368 T HN 0.846 nan 8.240 nan 0.000 0.517 369 G N 1.463 110.147 108.800 -0.194 0.000 2.184 369 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 369 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 369 G C -0.072 174.826 174.900 -0.005 0.000 0.975 369 G CA 0.390 45.343 45.100 -0.245 0.000 0.642 369 G HN 0.722 nan 8.290 nan 0.000 0.536 370 Q N 0.086 119.905 119.800 0.032 0.000 2.317 370 Q HA 0.671 5.011 4.340 -0.000 0.000 0.229 370 Q C 0.080 176.197 176.000 0.195 0.000 0.984 370 Q CA 0.064 55.929 55.803 0.104 0.000 0.911 370 Q CB 1.202 29.972 28.738 0.054 0.000 1.217 370 Q HN 0.276 nan 8.270 nan 0.000 0.501 371 S N -0.325 115.523 115.700 0.247 0.000 2.677 371 S HA 0.268 4.738 4.470 -0.000 0.000 0.304 371 S C -1.242 173.644 174.600 0.476 0.000 1.108 371 S CA -0.822 57.633 58.200 0.427 0.000 0.944 371 S CB 0.749 64.200 63.200 0.420 0.000 1.127 371 S HN 0.635 nan 8.310 nan 0.000 0.511 372 W N 5.681 127.264 121.300 0.472 0.000 2.639 372 W HA -0.022 4.638 4.660 -0.000 0.000 0.361 372 W C -2.426 174.193 176.519 0.167 0.000 1.204 372 W CA -0.732 56.778 57.345 0.275 0.000 1.221 372 W CB -0.059 29.432 29.460 0.051 0.000 1.261 372 W HN 0.340 nan 8.180 nan 0.000 0.586 373 P HA -0.146 nan 4.420 nan 0.000 0.266 373 P C 0.403 177.508 177.300 -0.326 0.000 1.195 373 P CA 0.535 63.529 63.100 -0.176 0.000 0.768 373 P CB 0.949 32.588 31.700 -0.103 0.000 0.838 374 E N 2.710 122.820 120.200 -0.150 0.000 2.118 374 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 374 E C 1.913 178.407 176.600 -0.176 0.000 0.992 374 E CA 2.262 58.589 56.400 -0.123 0.000 0.804 374 E CB -0.720 28.951 29.700 -0.049 0.000 0.741 374 E HN 0.513 nan 8.360 nan 0.000 0.458 375 S N -0.251 115.347 115.700 -0.171 0.000 2.399 375 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 375 S C 2.048 176.417 174.600 -0.385 0.000 1.022 375 S CA 1.186 59.292 58.200 -0.156 0.000 0.983 375 S CB -0.486 62.730 63.200 0.027 0.000 0.803 375 S HN 0.334 nan 8.310 nan 0.000 0.480 376 L N 0.325 121.172 121.223 -0.628 0.000 2.313 376 L HA 0.199 4.539 4.340 -0.000 0.000 0.214 376 L C 2.381 178.907 176.870 -0.575 0.000 1.119 376 L CA 0.568 54.858 54.840 -0.917 0.000 0.809 376 L CB -0.392 40.692 42.059 -1.625 0.000 0.933 376 L HN 0.319 nan 8.230 nan 0.000 0.449 377 I N -0.450 119.879 120.570 -0.401 0.000 2.286 377 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 377 I C 2.628 178.719 176.117 -0.043 0.000 1.104 377 I CA 1.110 62.395 61.300 -0.025 0.000 1.397 377 I CB -0.194 37.823 38.000 0.029 0.000 1.072 377 I HN 0.212 nan 8.210 nan 0.000 0.417 378 R N 0.648 121.083 120.500 -0.107 0.000 2.092 378 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 378 R C 2.295 178.541 176.300 -0.089 0.000 1.119 378 R CA 1.060 57.117 56.100 -0.072 0.000 0.970 378 R CB -0.223 30.037 30.300 -0.065 0.000 0.864 378 R HN 0.320 nan 8.270 nan 0.000 0.440 379 K N 0.658 120.948 120.400 -0.184 0.000 2.007 379 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 379 K C 1.956 178.475 176.600 -0.136 0.000 1.047 379 K CA 1.879 58.041 56.287 -0.209 0.000 0.937 379 K CB 0.035 32.270 32.500 -0.443 0.000 0.718 379 K HN 0.207 nan 8.250 nan 0.000 0.438 380 T N -3.704 110.758 114.554 -0.153 0.000 3.051 380 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 380 T C 1.437 175.952 174.700 -0.308 0.000 1.085 380 T CA 0.732 62.733 62.100 -0.165 0.000 1.109 380 T CB 0.245 68.987 68.868 -0.210 0.000 0.921 380 T HN 0.448 nan 8.240 nan 0.000 0.488 381 G N 0.652 109.392 108.800 -0.100 0.000 2.179 381 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 381 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 381 G C -0.239 174.734 174.900 0.122 0.000 0.977 381 G CA 0.172 45.264 45.100 -0.013 0.000 0.641 381 G HN 0.596 nan 8.290 nan 0.000 0.533 382 Y N 2.220 122.610 120.300 0.150 0.000 2.336 382 Y HA 0.558 5.108 4.550 -0.000 0.000 0.335 382 Y C 1.320 177.310 175.900 0.150 0.000 1.046 382 Y CA -0.753 57.398 58.100 0.085 0.000 1.198 382 Y CB 0.824 39.271 38.460 -0.022 0.000 1.182 382 Y HN 0.305 nan 8.280 nan 0.000 0.502 383 T N -0.546 114.125 114.554 0.195 0.000 2.912 383 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 383 T C 0.932 175.600 174.700 -0.054 0.000 0.989 383 T CA -0.830 61.351 62.100 0.135 0.000 0.995 383 T CB 1.131 70.046 68.868 0.078 0.000 1.077 383 T HN 0.453 nan 8.240 nan 0.000 0.531 384 L N 0.351 121.543 121.223 -0.051 0.000 2.191 384 L HA 0.091 4.431 4.340 -0.000 0.000 0.212 384 L C 2.493 179.239 176.870 -0.207 0.000 1.103 384 L CA 1.743 56.443 54.840 -0.233 0.000 0.769 384 L CB -1.237 40.717 42.059 -0.176 0.000 0.908 384 L HN 0.909 nan 8.230 nan 0.000 0.438 385 E N -0.776 119.358 120.200 -0.111 0.000 2.106 385 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 385 E C 2.377 178.912 176.600 -0.108 0.000 0.984 385 E CA 1.334 57.680 56.400 -0.090 0.000 0.806 385 E CB -0.192 29.482 29.700 -0.042 0.000 0.750 385 E HN 0.619 nan 8.360 nan 0.000 0.458 386 S N -0.433 115.198 115.700 -0.116 0.000 2.402 386 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 386 S C 1.914 176.371 174.600 -0.239 0.000 1.021 386 S CA 0.905 59.021 58.200 -0.140 0.000 0.974 386 S CB -0.394 62.745 63.200 -0.102 0.000 0.800 386 S HN 0.329 nan 8.310 nan 0.000 0.484 387 L N 0.823 121.853 121.223 -0.322 0.000 2.418 387 L HA 0.192 4.532 4.340 -0.000 0.000 0.218 387 L C 2.602 179.304 176.870 -0.280 0.000 1.125 387 L CA 0.547 55.152 54.840 -0.393 0.000 0.835 387 L CB -0.424 41.305 42.059 -0.550 0.000 0.953 387 L HN 0.312 nan 8.230 nan 0.000 0.454 388 K N 1.148 121.423 120.400 -0.208 0.000 2.032 388 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 388 K C -0.459 176.084 176.600 -0.095 0.000 1.054 388 K CA 2.119 58.323 56.287 -0.138 0.000 0.941 388 K CB -0.852 31.589 32.500 -0.097 0.000 0.720 388 K HN 0.134 nan 8.250 nan 0.000 0.449 389 P HA -0.196 nan 4.420 nan 0.000 0.215 389 P C 1.538 178.822 177.300 -0.027 0.000 1.157 389 P CA 1.274 64.379 63.100 0.009 0.000 0.874 389 P CB -0.066 31.683 31.700 0.083 0.000 0.790 390 C N -1.499 117.652 119.300 -0.248 0.000 2.457 390 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 390 C C 2.460 177.291 174.990 -0.264 0.000 1.309 390 C CA 0.270 58.902 59.018 -0.644 0.000 1.735 390 C CB -2.004 25.096 27.740 -1.068 0.000 1.992 390 C HN 0.081 nan 8.230 nan 0.000 0.493 391 L N 1.048 122.160 121.223 -0.185 0.000 2.046 391 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 391 L C 2.414 179.303 176.870 0.032 0.000 1.077 391 L CA 2.147 56.942 54.840 -0.075 0.000 0.747 391 L CB -0.791 41.208 42.059 -0.101 0.000 0.896 391 L HN 0.245 nan 8.230 nan 0.000 0.432 392 M N -0.973 118.642 119.600 0.025 0.000 2.108 392 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 392 M C 1.933 178.294 176.300 0.101 0.000 1.066 392 M CA 1.533 56.882 55.300 0.081 0.000 1.107 392 M CB -1.426 31.198 32.600 0.040 0.000 1.356 392 M HN 0.255 nan 8.290 nan 0.000 0.406 393 D N 0.194 120.637 120.400 0.071 0.000 2.117 393 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 393 D C 2.097 178.526 176.300 0.216 0.000 0.982 393 D CA 0.823 54.876 54.000 0.088 0.000 0.828 393 D CB -0.300 40.501 40.800 0.002 0.000 0.967 393 D HN 0.184 nan 8.370 nan 0.000 0.464 394 L N 0.577 121.944 121.223 0.241 0.000 2.083 394 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 394 L C 2.169 179.201 176.870 0.271 0.000 1.083 394 L CA 1.721 56.702 54.840 0.235 0.000 0.752 394 L CB -0.646 41.460 42.059 0.078 0.000 0.899 394 L HN 0.189 nan 8.230 nan 0.000 0.433 395 H N -1.778 117.380 119.070 0.147 0.000 2.293 395 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 395 H C 1.984 177.411 175.328 0.165 0.000 1.082 395 H CA 1.170 57.325 56.048 0.178 0.000 1.308 395 H CB 0.401 30.231 29.762 0.113 0.000 1.375 395 H HN 0.332 nan 8.280 nan 0.000 0.495 396 Q N -0.065 119.819 119.800 0.140 0.000 2.135 396 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 396 Q C 2.284 178.359 176.000 0.125 0.000 0.981 396 Q CA 1.738 57.563 55.803 0.037 0.000 0.856 396 Q CB -0.436 28.316 28.738 0.023 0.000 0.902 396 Q HN 0.535 nan 8.270 nan 0.000 0.425 397 T N 0.560 115.234 114.554 0.201 0.000 2.857 397 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 397 T C 1.503 176.345 174.700 0.236 0.000 1.048 397 T CA 0.886 63.113 62.100 0.211 0.000 1.139 397 T CB -0.290 68.719 68.868 0.235 0.000 0.874 397 T HN 0.240 nan 8.240 nan 0.000 0.455 398 Y N 2.025 122.390 120.300 0.109 0.000 2.133 398 Y HA 0.022 4.572 4.550 -0.000 0.000 0.287 398 Y C 2.029 178.016 175.900 0.145 0.000 1.134 398 Y CA 0.596 58.775 58.100 0.133 0.000 1.133 398 Y CB -0.994 37.578 38.460 0.187 0.000 0.987 398 Y HN 0.140 nan 8.280 nan 0.000 0.502 399 L N 0.086 121.412 121.223 0.172 0.000 2.012 399 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 399 L C 2.332 179.244 176.870 0.070 0.000 1.073 399 L CA 1.954 56.804 54.840 0.018 0.000 0.748 399 L CB -0.481 41.536 42.059 -0.071 0.000 0.891 399 L HN 0.078 nan 8.230 nan 0.000 0.431 400 K N -0.346 120.117 120.400 0.104 0.000 2.418 400 K HA 0.065 4.385 4.320 -0.000 0.000 0.195 400 K C 2.139 178.838 176.600 0.164 0.000 1.035 400 K CA 0.583 56.937 56.287 0.110 0.000 1.003 400 K CB -0.052 32.507 32.500 0.099 0.000 0.793 400 K HN 0.242 nan 8.250 nan 0.000 0.494 401 A N 2.717 125.661 122.820 0.206 0.000 1.929 401 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 401 A C -0.517 177.195 177.584 0.213 0.000 1.211 401 A CA 1.728 53.899 52.037 0.223 0.000 0.657 401 A CB -1.558 17.624 19.000 0.303 0.000 0.827 401 A HN 0.187 nan 8.150 nan 0.000 0.462 402 P HA -0.099 nan 4.420 nan 0.000 0.220 402 P C 1.017 178.394 177.300 0.128 0.000 1.148 402 P CA 1.028 64.216 63.100 0.146 0.000 0.803 402 P CB 0.041 31.809 31.700 0.112 0.000 0.782 403 Q N -2.159 117.715 119.800 0.123 0.000 2.360 403 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 403 Q C 0.525 176.587 176.000 0.103 0.000 0.915 403 Q CA 0.218 56.077 55.803 0.092 0.000 0.943 403 Q CB -0.711 28.061 28.738 0.057 0.000 1.064 403 Q HN 0.462 nan 8.270 nan 0.000 0.511 404 H N 0.372 119.479 119.070 0.062 0.000 2.764 404 H HA 0.214 4.770 4.556 -0.000 0.000 0.341 404 H C 0.865 176.225 175.328 0.054 0.000 1.072 404 H CA 0.515 56.597 56.048 0.057 0.000 1.444 404 H CB 1.240 31.040 29.762 0.063 0.000 1.458 404 H HN 0.103 nan 8.280 nan 0.000 0.572 405 A N 4.674 127.499 122.820 0.008 0.000 1.978 405 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 405 A C 0.919 178.664 177.584 0.268 0.000 1.170 405 A CA 1.122 53.222 52.037 0.105 0.000 0.636 405 A CB -0.044 18.951 19.000 -0.008 0.000 0.810 405 A HN 0.676 nan 8.150 nan 0.000 0.448 406 Q N -0.618 119.530 119.800 0.581 0.000 2.271 406 Q HA 0.473 4.813 4.340 -0.000 0.000 0.258 406 Q C 0.212 176.296 176.000 0.139 0.000 0.936 406 Q CA -0.095 55.864 55.803 0.259 0.000 0.909 406 Q CB 1.505 30.331 28.738 0.146 0.000 1.253 406 Q HN 0.337 nan 8.270 nan 0.000 0.440 407 Q N 0.479 120.348 119.800 0.114 0.000 2.164 407 Q HA 0.193 4.533 4.340 -0.000 0.000 0.226 407 Q C 0.820 176.884 176.000 0.106 0.000 0.813 407 Q CA 0.087 55.955 55.803 0.108 0.000 0.978 407 Q CB 0.868 29.675 28.738 0.115 0.000 1.149 407 Q HN 0.568 nan 8.270 nan 0.000 0.489 408 S N 1.322 117.077 115.700 0.092 0.000 2.374 408 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 408 S C 1.932 176.611 174.600 0.132 0.000 1.037 408 S CA 1.138 59.396 58.200 0.096 0.000 1.024 408 S CB -0.127 63.120 63.200 0.078 0.000 0.861 408 S HN 0.356 nan 8.310 nan 0.000 0.456 409 I N 0.824 121.473 120.570 0.132 0.000 2.252 409 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 409 I C 2.707 179.099 176.117 0.458 0.000 1.102 409 I CA 1.109 62.554 61.300 0.240 0.000 1.385 409 I CB -0.326 37.702 38.000 0.046 0.000 1.064 409 I HN 0.183 nan 8.210 nan 0.000 0.414 410 R N 0.541 121.272 120.500 0.384 0.000 2.073 410 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 410 R C 2.324 178.747 176.300 0.206 0.000 1.134 410 R CA 1.238 57.554 56.100 0.360 0.000 0.952 410 R CB -0.225 30.235 30.300 0.267 0.000 0.850 410 R HN 0.318 nan 8.270 nan 0.000 0.433 411 E N 0.855 121.156 120.200 0.168 0.000 2.038 411 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 411 E C 1.832 178.499 176.600 0.113 0.000 1.000 411 E CA 1.213 57.681 56.400 0.114 0.000 0.803 411 E CB -0.220 29.536 29.700 0.093 0.000 0.750 411 E HN 0.262 nan 8.360 nan 0.000 0.448 412 K N -0.001 120.486 120.400 0.145 0.000 2.113 412 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 412 K C 1.312 177.927 176.600 0.025 0.000 1.047 412 K CA 1.290 57.633 56.287 0.093 0.000 0.928 412 K CB -0.193 32.373 32.500 0.110 0.000 0.716 412 K HN 0.111 nan 8.250 nan 0.000 0.446 413 Y N 0.679 120.993 120.300 0.023 0.000 2.496 413 Y HA 0.123 4.673 4.550 -0.000 0.000 0.313 413 Y C 1.303 177.160 175.900 -0.072 0.000 1.184 413 Y CA 0.214 58.272 58.100 -0.070 0.000 1.275 413 Y CB 0.421 38.661 38.460 -0.368 0.000 1.103 413 Y HN 0.012 nan 8.280 nan 0.000 0.513 414 K N -0.314 120.124 120.400 0.064 0.000 2.323 414 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 414 K C 0.144 176.759 176.600 0.025 0.000 1.043 414 K CA -0.021 56.285 56.287 0.031 0.000 0.997 414 K CB 0.107 32.626 32.500 0.031 0.000 0.807 414 K HN 0.253 nan 8.250 nan 0.000 0.497 415 N N 0.848 119.565 118.700 0.028 0.000 2.407 415 N HA -0.091 4.649 4.740 -0.000 0.000 0.250 415 N C 0.900 176.369 175.510 -0.069 0.000 1.236 415 N CA 0.218 53.251 53.050 -0.028 0.000 0.879 415 N CB 0.888 39.337 38.487 -0.063 0.000 1.088 415 N HN 0.032 nan 8.380 nan 0.000 0.450 416 S N 1.355 116.996 115.700 -0.097 0.000 2.442 416 S HA -0.214 4.256 4.470 -0.000 0.000 0.236 416 S C 1.584 176.023 174.600 -0.268 0.000 1.007 416 S CA 0.851 58.981 58.200 -0.116 0.000 0.965 416 S CB -0.196 62.958 63.200 -0.076 0.000 0.773 416 S HN 0.673 nan 8.310 nan 0.000 0.504 417 K N 0.392 120.574 120.400 -0.363 0.000 2.211 417 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 417 K C 0.383 176.489 176.600 -0.823 0.000 1.047 417 K CA 1.288 57.217 56.287 -0.596 0.000 0.935 417 K CB -0.199 31.858 32.500 -0.739 0.000 0.728 417 K HN 0.552 nan 8.250 nan 0.000 0.452 418 Y N 0.097 120.176 120.300 -0.370 0.000 2.681 418 Y HA 0.201 4.751 4.550 -0.000 0.000 0.267 418 Y C -0.460 175.312 175.900 -0.213 0.000 1.166 418 Y CA -0.569 57.347 58.100 -0.306 0.000 1.209 418 Y CB 0.028 38.384 38.460 -0.173 0.000 1.161 418 Y HN 0.138 nan 8.280 nan 0.000 0.534 419 H N -1.466 117.646 119.070 0.071 0.000 2.820 419 H HA -0.186 4.370 4.556 -0.000 0.000 0.295 419 H C 1.649 177.006 175.328 0.048 0.000 1.187 419 H CA 0.645 56.720 56.048 0.044 0.000 1.144 419 H CB -1.693 28.095 29.762 0.044 0.000 1.354 419 H HN 0.619 nan 8.280 nan 0.000 0.395 420 G N 0.227 109.084 108.800 0.095 0.000 2.402 420 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.300 420 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.300 420 G C 1.352 176.269 174.900 0.030 0.000 0.987 420 G CA 1.648 46.782 45.100 0.056 0.000 0.881 420 G HN 1.010 nan 8.290 nan 0.000 0.512 421 V N -1.777 118.166 119.914 0.048 0.000 2.828 421 V HA -0.133 3.987 4.120 -0.000 0.000 0.260 421 V C 2.629 178.586 176.094 -0.229 0.000 1.101 421 V CA 2.507 64.792 62.300 -0.025 0.000 1.123 421 V CB -0.687 31.155 31.823 0.032 0.000 0.704 421 V HN 1.129 nan 8.190 nan 0.000 0.493 422 S N 0.051 115.490 115.700 -0.435 0.000 2.515 422 S HA 0.096 4.566 4.470 -0.000 0.000 0.231 422 S C 1.673 176.184 174.600 -0.149 0.000 0.987 422 S CA 1.301 59.107 58.200 -0.657 0.000 0.936 422 S CB -0.551 62.259 63.200 -0.651 0.000 0.766 422 S HN 0.631 nan 8.310 nan 0.000 0.528 423 L N 0.285 121.470 121.223 -0.063 0.000 2.477 423 L HA 0.367 4.706 4.340 -0.000 0.000 0.220 423 L C 0.775 177.669 176.870 0.040 0.000 1.106 423 L CA -0.045 54.801 54.840 0.009 0.000 0.851 423 L CB -0.172 41.894 42.059 0.011 0.000 0.994 423 L HN 0.261 nan 8.230 nan 0.000 0.462 424 L N 1.094 122.351 121.223 0.057 0.000 2.490 424 L HA -0.034 4.306 4.340 -0.000 0.000 0.274 424 L C 0.330 177.262 176.870 0.103 0.000 1.201 424 L CA 0.404 55.296 54.840 0.087 0.000 0.869 424 L CB 0.176 42.308 42.059 0.121 0.000 1.123 424 L HN 0.259 nan 8.230 nan 0.000 0.484 425 N N 4.076 122.795 118.700 0.032 0.000 2.472 425 N HA 0.254 4.994 4.740 -0.000 0.000 0.277 425 N C -2.332 173.103 175.510 -0.126 0.000 1.081 425 N CA -1.438 51.588 53.050 -0.041 0.000 0.973 425 N CB 1.058 39.526 38.487 -0.032 0.000 1.105 425 N HN 0.353 nan 8.380 nan 0.000 0.470 426 P HA 0.144 nan 4.420 nan 0.000 0.271 426 P C -2.433 174.779 177.300 -0.147 0.000 1.216 426 P CA -0.906 61.866 63.100 -0.547 0.000 0.776 426 P CB 0.153 31.250 31.700 -1.005 0.000 0.881 427 P HA -0.003 nan 4.420 nan 0.000 0.269 427 P C 0.742 178.134 177.300 0.154 0.000 1.215 427 P CA 0.015 63.141 63.100 0.042 0.000 0.780 427 P CB 1.092 32.837 31.700 0.075 0.000 0.898 428 E N 0.963 121.231 120.200 0.114 0.000 2.051 428 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 428 E C 0.516 177.238 176.600 0.203 0.000 0.991 428 E CA 1.338 57.805 56.400 0.112 0.000 0.799 428 E CB 0.146 29.883 29.700 0.061 0.000 0.748 428 E HN 0.704 nan 8.360 nan 0.000 0.449 429 T N -3.769 110.926 114.554 0.236 0.000 2.838 429 T HA 0.413 4.763 4.350 -0.000 0.000 0.292 429 T C 0.594 175.438 174.700 0.240 0.000 1.113 429 T CA -0.871 61.395 62.100 0.277 0.000 1.008 429 T CB 1.149 70.106 68.868 0.150 0.000 1.259 429 T HN 0.079 nan 8.240 nan 0.000 0.520 430 L N 0.440 121.753 121.223 0.151 0.000 2.664 430 L HA 0.373 4.713 4.340 -0.000 0.000 0.233 430 L C 1.076 177.910 176.870 -0.059 0.000 1.113 430 L CA -0.005 54.814 54.840 -0.035 0.000 0.896 430 L CB -0.482 41.511 42.059 -0.109 0.000 1.163 430 L HN 0.966 nan 8.230 nan 0.000 0.497 431 N N 1.112 119.837 118.700 0.042 0.000 2.716 431 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 431 N C -0.205 175.302 175.510 -0.004 0.000 1.033 431 N CA 0.407 53.482 53.050 0.041 0.000 0.727 431 N CB -1.074 37.469 38.487 0.094 0.000 0.950 431 N HN 0.280 nan 8.380 nan 0.000 0.541 432 L N 0.000 121.208 121.223 -0.024 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 432 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502