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 2c4g_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 0.000 176.042 176.094 -0.087 0.000 1.182 175 V CA 0.000 62.155 62.300 -0.241 0.000 1.235 175 V CB 0.000 31.612 31.823 -0.351 0.000 1.184 176 P HA 0.123 nan 4.420 nan 0.000 0.270 176 P C 0.835 178.169 177.300 0.057 0.000 1.221 176 P CA -0.036 63.111 63.100 0.079 0.000 0.788 176 P CB 0.727 32.533 31.700 0.177 0.000 0.904 177 D N -0.724 119.648 120.400 -0.046 0.000 2.348 177 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 177 D C 0.514 176.682 176.300 -0.220 0.000 0.970 177 D CA 0.759 54.655 54.000 -0.173 0.000 0.889 177 D CB 0.125 40.738 40.800 -0.312 0.000 0.912 177 D HN 0.377 nan 8.370 nan 0.000 0.524 178 Y N -0.676 119.676 120.300 0.087 0.000 2.461 178 Y HA 0.060 4.610 4.550 -0.000 0.000 0.277 178 Y C 1.760 177.733 175.900 0.123 0.000 1.182 178 Y CA -0.171 57.978 58.100 0.082 0.000 1.276 178 Y CB -0.339 38.152 38.460 0.052 0.000 1.087 178 Y HN 0.074 nan 8.280 nan 0.000 0.519 179 H N 0.955 120.110 119.070 0.143 0.000 2.289 179 H HA -0.210 4.346 4.556 -0.000 0.000 0.296 179 H C 2.238 177.659 175.328 0.155 0.000 1.091 179 H CA 2.453 58.582 56.048 0.135 0.000 1.274 179 H CB 0.158 29.981 29.762 0.102 0.000 1.364 179 H HN 0.445 nan 8.280 nan 0.000 0.490 180 E N -0.405 119.863 120.200 0.115 0.000 2.072 180 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 180 E C 1.632 178.303 176.600 0.117 0.000 0.982 180 E CA 1.120 57.562 56.400 0.069 0.000 0.803 180 E CB 0.050 29.801 29.700 0.086 0.000 0.755 180 E HN 0.596 nan 8.360 nan 0.000 0.453 181 D N 0.766 121.250 120.400 0.139 0.000 2.104 181 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 181 D C 2.134 178.533 176.300 0.165 0.000 0.994 181 D CA 1.155 55.248 54.000 0.156 0.000 0.830 181 D CB -0.200 40.725 40.800 0.207 0.000 0.959 181 D HN 0.343 nan 8.370 nan 0.000 0.452 182 I N 0.581 121.247 120.570 0.160 0.000 2.252 182 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 182 I C 2.597 178.767 176.117 0.089 0.000 1.102 182 I CA 0.880 62.264 61.300 0.140 0.000 1.385 182 I CB -0.387 37.675 38.000 0.105 0.000 1.064 182 I HN 0.142 nan 8.210 nan 0.000 0.414 183 H N 1.150 120.198 119.070 -0.037 0.000 2.290 183 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 183 H C 2.133 177.497 175.328 0.060 0.000 1.087 183 H CA 2.271 58.295 56.048 -0.041 0.000 1.291 183 H CB 0.022 29.727 29.762 -0.095 0.000 1.369 183 H HN 0.206 nan 8.280 nan 0.000 0.492 184 T N 0.583 115.197 114.554 0.100 0.000 2.720 184 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 184 T C 1.745 176.490 174.700 0.074 0.000 1.037 184 T CA 1.625 63.773 62.100 0.079 0.000 1.144 184 T CB -0.686 68.259 68.868 0.128 0.000 0.864 184 T HN 0.417 nan 8.240 nan 0.000 0.444 185 Y N 1.501 121.789 120.300 -0.019 0.000 2.263 185 Y HA 0.086 4.636 4.550 -0.000 0.000 0.292 185 Y C 1.913 177.789 175.900 -0.040 0.000 1.130 185 Y CA 0.663 58.752 58.100 -0.019 0.000 1.179 185 Y CB -0.512 37.941 38.460 -0.013 0.000 0.998 185 Y HN 0.147 nan 8.280 nan 0.000 0.532 186 L N -0.482 120.612 121.223 -0.215 0.000 2.217 186 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 186 L C 2.476 179.294 176.870 -0.087 0.000 1.107 186 L CA 0.767 55.418 54.840 -0.315 0.000 0.783 186 L CB -0.422 41.334 42.059 -0.505 0.000 0.919 186 L HN 0.032 nan 8.230 nan 0.000 0.442 187 R N 0.347 120.818 120.500 -0.048 0.000 2.148 187 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 187 R C 1.963 178.253 176.300 -0.016 0.000 1.103 187 R CA 0.985 57.095 56.100 0.017 0.000 0.983 187 R CB -0.225 30.027 30.300 -0.079 0.000 0.874 187 R HN 0.527 nan 8.270 nan 0.000 0.451 188 E N -0.226 119.932 120.200 -0.070 0.000 2.033 188 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 188 E C 1.988 178.521 176.600 -0.110 0.000 0.979 188 E CA 0.766 57.129 56.400 -0.062 0.000 0.802 188 E CB -0.023 29.660 29.700 -0.028 0.000 0.763 188 E HN 0.040 nan 8.360 nan 0.000 0.449 189 M N 1.115 120.559 119.600 -0.260 0.000 2.149 189 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 189 M C 2.218 178.464 176.300 -0.091 0.000 1.064 189 M CA 1.565 56.725 55.300 -0.234 0.000 1.102 189 M CB -1.179 31.176 32.600 -0.410 0.000 1.369 189 M HN 0.204 nan 8.290 nan 0.000 0.408 190 E N -0.033 120.148 120.200 -0.031 0.000 2.333 190 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 190 E C 1.429 178.045 176.600 0.027 0.000 1.007 190 E CA 1.196 57.623 56.400 0.045 0.000 0.845 190 E CB -0.302 29.484 29.700 0.144 0.000 0.766 190 E HN 0.329 nan 8.360 nan 0.000 0.507 191 V N 0.568 120.488 119.914 0.009 0.000 3.623 191 V HA 0.012 4.132 4.120 -0.000 0.000 0.271 191 V C 1.547 177.645 176.094 0.006 0.000 1.248 191 V CA 1.068 63.375 62.300 0.012 0.000 1.156 191 V CB -0.195 31.635 31.823 0.012 0.000 0.870 191 V HN 0.245 nan 8.190 nan 0.000 0.453 192 K N -1.229 119.169 120.400 -0.003 0.000 2.344 192 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 192 K C 1.275 177.875 176.600 0.001 0.000 1.132 192 K CA 0.535 56.821 56.287 -0.002 0.000 0.935 192 K CB 0.118 32.613 32.500 -0.009 0.000 1.089 192 K HN 0.298 nan 8.250 nan 0.000 0.496 193 C N 3.237 122.538 119.300 0.001 0.000 2.340 193 C HA 0.165 4.625 4.460 -0.000 0.000 0.375 193 C C 0.539 175.545 174.990 0.026 0.000 1.306 193 C CA -0.461 58.565 59.018 0.012 0.000 1.622 193 C CB -1.978 25.771 27.740 0.015 0.000 1.719 193 C HN 0.204 nan 8.230 nan 0.000 0.592 194 K N 2.787 123.201 120.400 0.023 0.000 2.276 194 K HA 0.281 4.601 4.320 -0.000 0.000 0.285 194 K C -1.968 174.651 176.600 0.032 0.000 1.062 194 K CA -0.871 55.435 56.287 0.032 0.000 0.918 194 K CB 0.787 33.303 32.500 0.026 0.000 1.055 194 K HN 0.226 nan 8.250 nan 0.000 0.477 195 P HA 0.139 nan 4.420 nan 0.000 0.278 195 P C -1.244 176.111 177.300 0.091 0.000 1.258 195 P CA -0.541 62.593 63.100 0.056 0.000 0.811 195 P CB 0.804 32.553 31.700 0.081 0.000 1.063 196 K N 0.683 121.150 120.400 0.112 0.000 2.419 196 K HA 0.077 4.397 4.320 -0.000 0.000 0.282 196 K C 1.366 178.072 176.600 0.178 0.000 1.056 196 K CA -0.342 56.023 56.287 0.130 0.000 1.035 196 K CB 0.236 32.818 32.500 0.138 0.000 0.921 196 K HN 0.125 nan 8.250 nan 0.000 0.472 197 V N 2.561 122.517 119.914 0.069 0.000 2.453 197 V HA -0.214 3.906 4.120 -0.000 0.000 0.252 197 V C 1.590 177.657 176.094 -0.046 0.000 1.068 197 V CA 2.286 64.591 62.300 0.008 0.000 1.070 197 V CB -0.319 31.479 31.823 -0.043 0.000 0.664 197 V HN 1.029 nan 8.190 nan 0.000 0.461 198 G N -1.567 107.217 108.800 -0.026 0.000 3.805 198 G HA2 0.108 4.068 3.960 -0.000 0.000 0.290 198 G HA3 0.108 4.068 3.960 -0.000 0.000 0.290 198 G C 0.830 175.695 174.900 -0.058 0.000 1.077 198 G CA 0.227 45.279 45.100 -0.079 0.000 0.852 198 G HN 0.612 nan 8.290 nan 0.000 0.531 199 Y N -0.682 119.609 120.300 -0.015 0.000 2.315 199 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 199 Y C 2.194 178.091 175.900 -0.004 0.000 1.154 199 Y CA 1.340 59.434 58.100 -0.010 0.000 1.229 199 Y CB -0.274 38.183 38.460 -0.004 0.000 0.980 199 Y HN 0.210 nan 8.280 nan 0.000 0.540 200 M N 1.252 120.540 119.600 -0.521 0.000 2.213 200 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 200 M C 1.816 178.062 176.300 -0.090 0.000 1.062 200 M CA 1.639 56.760 55.300 -0.299 0.000 1.105 200 M CB -0.367 31.986 32.600 -0.410 0.000 1.385 200 M HN 0.265 nan 8.290 nan 0.000 0.417 201 K N -0.335 120.012 120.400 -0.089 0.000 2.057 201 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 201 K C 1.616 178.212 176.600 -0.007 0.000 1.049 201 K CA 1.471 57.731 56.287 -0.045 0.000 0.931 201 K CB -0.204 32.269 32.500 -0.046 0.000 0.714 201 K HN 0.370 nan 8.250 nan 0.000 0.440 202 K N 0.657 121.068 120.400 0.019 0.000 2.487 202 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 202 K C 0.213 176.846 176.600 0.054 0.000 1.027 202 K CA 0.229 56.538 56.287 0.036 0.000 1.054 202 K CB 0.281 32.809 32.500 0.046 0.000 0.824 202 K HN 0.068 nan 8.250 nan 0.000 0.510 203 Q N 1.408 121.252 119.800 0.072 0.000 2.307 203 Q HA 0.060 4.400 4.340 -0.000 0.000 0.259 203 Q C -1.573 174.455 176.000 0.047 0.000 0.998 203 Q CA -1.558 54.295 55.803 0.084 0.000 0.923 203 Q CB 1.173 29.987 28.738 0.127 0.000 1.196 203 Q HN 0.079 nan 8.270 nan 0.000 0.416 204 P HA -0.112 nan 4.420 nan 0.000 0.219 204 P C 0.307 177.623 177.300 0.025 0.000 1.150 204 P CA 1.140 64.255 63.100 0.025 0.000 0.814 204 P CB 0.653 32.365 31.700 0.021 0.000 0.787 205 D N -0.723 119.698 120.400 0.035 0.000 2.473 205 D HA 0.112 4.752 4.640 -0.000 0.000 0.230 205 D C 1.012 177.334 176.300 0.037 0.000 1.097 205 D CA -0.180 53.839 54.000 0.032 0.000 0.861 205 D CB 0.243 41.062 40.800 0.033 0.000 1.114 205 D HN 0.177 nan 8.370 nan 0.000 0.500 206 I N -2.112 118.490 120.570 0.052 0.000 2.793 206 I HA 0.608 4.778 4.170 -0.000 0.000 0.313 206 I C 0.009 176.152 176.117 0.044 0.000 0.998 206 I CA -0.628 60.707 61.300 0.057 0.000 1.140 206 I CB 2.015 40.068 38.000 0.088 0.000 1.327 206 I HN -0.238 nan 8.210 nan 0.000 0.491 207 T N 1.071 115.646 114.554 0.035 0.000 2.887 207 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 207 T C 0.566 175.274 174.700 0.014 0.000 1.087 207 T CA -0.606 61.502 62.100 0.012 0.000 1.009 207 T CB 1.645 70.515 68.868 0.004 0.000 1.203 207 T HN 0.823 nan 8.240 nan 0.000 0.518 208 N N 0.480 119.172 118.700 -0.013 0.000 2.149 208 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 208 N C 1.948 177.476 175.510 0.030 0.000 1.019 208 N CA 1.273 54.319 53.050 -0.007 0.000 0.857 208 N CB -0.018 38.450 38.487 -0.031 0.000 0.997 208 N HN 0.469 nan 8.380 nan 0.000 0.426 209 S N 0.546 116.260 115.700 0.023 0.000 2.383 209 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 209 S C 1.884 176.515 174.600 0.052 0.000 1.026 209 S CA 0.894 59.115 58.200 0.035 0.000 0.981 209 S CB -0.055 63.154 63.200 0.014 0.000 0.818 209 S HN 0.219 nan 8.310 nan 0.000 0.472 210 M N 0.626 120.254 119.600 0.046 0.000 2.175 210 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 210 M C 2.463 178.809 176.300 0.077 0.000 1.063 210 M CA 1.359 56.691 55.300 0.053 0.000 1.119 210 M CB -0.293 32.335 32.600 0.047 0.000 1.377 210 M HN 0.313 nan 8.290 nan 0.000 0.415 211 R N 0.616 121.168 120.500 0.085 0.000 2.073 211 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 211 R C 2.170 178.537 176.300 0.111 0.000 1.134 211 R CA 1.695 57.860 56.100 0.108 0.000 0.952 211 R CB -0.335 30.031 30.300 0.110 0.000 0.850 211 R HN 0.344 nan 8.270 nan 0.000 0.433 212 A N 1.213 124.097 122.820 0.106 0.000 1.948 212 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 212 A C 2.163 179.827 177.584 0.134 0.000 1.177 212 A CA 1.636 53.748 52.037 0.125 0.000 0.636 212 A CB -0.551 18.547 19.000 0.164 0.000 0.815 212 A HN 0.412 nan 8.150 nan 0.000 0.449 213 I N -1.062 119.582 120.570 0.124 0.000 2.315 213 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 213 I C 2.394 178.616 176.117 0.174 0.000 1.117 213 I CA 0.997 62.375 61.300 0.130 0.000 1.404 213 I CB -0.245 37.806 38.000 0.085 0.000 1.071 213 I HN 0.409 nan 8.210 nan 0.000 0.419 214 L N 0.541 121.865 121.223 0.169 0.000 2.027 214 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 214 L C 2.363 179.405 176.870 0.287 0.000 1.074 214 L CA 1.805 56.793 54.840 0.246 0.000 0.745 214 L CB -0.396 41.775 42.059 0.187 0.000 0.898 214 L HN -0.047 nan 8.230 nan 0.000 0.433 215 V N -0.156 119.862 119.914 0.173 0.000 2.427 215 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 215 V C 2.262 178.413 176.094 0.094 0.000 1.051 215 V CA 1.861 64.224 62.300 0.105 0.000 1.048 215 V CB -0.809 31.043 31.823 0.049 0.000 0.666 215 V HN 0.560 nan 8.190 nan 0.000 0.456 216 D N -1.017 119.459 120.400 0.127 0.000 2.117 216 D HA -0.261 4.379 4.640 -0.000 0.000 0.197 216 D C 1.884 178.285 176.300 0.168 0.000 0.987 216 D CA 1.491 55.561 54.000 0.117 0.000 0.829 216 D CB -0.214 40.665 40.800 0.131 0.000 0.961 216 D HN 0.543 nan 8.370 nan 0.000 0.460 217 W N 0.893 122.223 121.300 0.050 0.000 2.363 217 W HA -0.069 4.591 4.660 -0.000 0.000 0.296 217 W C 1.603 178.164 176.519 0.070 0.000 1.212 217 W CA 1.128 58.509 57.345 0.060 0.000 1.260 217 W CB -0.394 29.103 29.460 0.062 0.000 1.131 217 W HN 0.031 nan 8.180 nan 0.000 0.530 218 L N -0.170 120.984 121.223 -0.116 0.000 2.141 218 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 218 L C 2.297 179.043 176.870 -0.206 0.000 1.094 218 L CA 1.045 55.693 54.840 -0.320 0.000 0.763 218 L CB -1.152 40.845 42.059 -0.102 0.000 0.908 218 L HN -0.141 nan 8.230 nan 0.000 0.437 219 V N -0.164 119.698 119.914 -0.087 0.000 2.295 219 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 219 V C 2.397 178.465 176.094 -0.045 0.000 1.049 219 V CA 1.788 64.067 62.300 -0.035 0.000 1.024 219 V CB -0.419 31.410 31.823 0.010 0.000 0.648 219 V HN 0.455 nan 8.190 nan 0.000 0.447 220 E N -0.195 119.966 120.200 -0.064 0.000 2.077 220 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 220 E C 2.237 178.773 176.600 -0.107 0.000 0.989 220 E CA 1.565 57.934 56.400 -0.051 0.000 0.800 220 E CB -0.169 29.532 29.700 0.002 0.000 0.746 220 E HN 0.477 nan 8.360 nan 0.000 0.452 221 V N 0.639 120.390 119.914 -0.271 0.000 2.407 221 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 221 V C 2.327 178.405 176.094 -0.027 0.000 1.055 221 V CA 1.859 64.031 62.300 -0.213 0.000 1.049 221 V CB -0.900 30.606 31.823 -0.529 0.000 0.662 221 V HN 0.380 nan 8.190 nan 0.000 0.455 222 G N -0.429 108.337 108.800 -0.056 0.000 2.418 222 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 222 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 222 G C 1.498 176.424 174.900 0.042 0.000 1.158 222 G CA 0.622 45.733 45.100 0.019 0.000 0.771 222 G HN 0.449 nan 8.290 nan 0.000 0.545 223 E N 0.549 120.760 120.200 0.018 0.000 2.031 223 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 223 E C 2.377 178.965 176.600 -0.020 0.000 0.994 223 E CA 1.388 57.796 56.400 0.014 0.000 0.800 223 E CB -0.380 29.328 29.700 0.013 0.000 0.752 223 E HN 0.533 nan 8.360 nan 0.000 0.447 224 E N 0.314 120.485 120.200 -0.048 0.000 2.049 224 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 224 E C 1.270 177.686 176.600 -0.306 0.000 1.007 224 E CA 1.414 57.708 56.400 -0.176 0.000 0.809 224 E CB -0.497 29.084 29.700 -0.198 0.000 0.749 224 E HN 0.349 nan 8.360 nan 0.000 0.450 225 Y N 0.822 121.079 120.300 -0.072 0.000 2.470 225 Y HA 0.259 4.809 4.550 -0.000 0.000 0.284 225 Y C -0.066 175.814 175.900 -0.034 0.000 1.188 225 Y CA 0.010 58.068 58.100 -0.071 0.000 1.269 225 Y CB 0.319 38.702 38.460 -0.129 0.000 1.094 225 Y HN -0.155 nan 8.280 nan 0.000 0.518 226 K N 0.318 120.754 120.400 0.060 0.000 3.278 226 K HA -0.208 4.112 4.320 -0.000 0.000 0.270 226 K C -0.669 175.981 176.600 0.083 0.000 0.955 226 K CA 0.537 56.855 56.287 0.052 0.000 0.723 226 K CB -2.201 30.314 32.500 0.025 0.000 1.382 226 K HN 0.479 nan 8.250 nan 0.000 0.461 227 L N 0.842 122.124 121.223 0.097 0.000 2.421 227 L HA 0.188 4.528 4.340 -0.000 0.000 0.263 227 L C 1.321 178.248 176.870 0.096 0.000 1.122 227 L CA -0.902 53.998 54.840 0.101 0.000 0.804 227 L CB 0.518 42.638 42.059 0.103 0.000 1.150 227 L HN 0.072 nan 8.230 nan 0.000 0.457 228 Q N 1.031 120.889 119.800 0.097 0.000 2.421 228 Q HA 0.059 4.399 4.340 -0.000 0.000 0.255 228 Q C 0.517 176.593 176.000 0.126 0.000 1.013 228 Q CA -0.134 55.731 55.803 0.104 0.000 0.895 228 Q CB 0.355 29.147 28.738 0.090 0.000 1.271 228 Q HN 0.455 nan 8.270 nan 0.000 0.460 229 N N 1.396 120.188 118.700 0.154 0.000 2.166 229 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 229 N C 1.413 177.054 175.510 0.219 0.000 1.019 229 N CA 1.016 54.190 53.050 0.207 0.000 0.856 229 N CB 0.068 38.699 38.487 0.240 0.000 0.993 229 N HN 0.554 nan 8.380 nan 0.000 0.426 230 E N 0.654 120.928 120.200 0.123 0.000 2.118 230 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 230 E C 1.528 178.190 176.600 0.104 0.000 0.992 230 E CA 1.496 57.945 56.400 0.082 0.000 0.804 230 E CB -0.470 29.265 29.700 0.058 0.000 0.741 230 E HN 0.258 nan 8.360 nan 0.000 0.458 231 T N 0.931 115.546 114.554 0.100 0.000 2.746 231 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 231 T C 1.728 176.440 174.700 0.020 0.000 1.039 231 T CA 1.291 63.433 62.100 0.070 0.000 1.142 231 T CB -0.437 68.486 68.868 0.092 0.000 0.866 231 T HN 0.186 nan 8.240 nan 0.000 0.444 232 L N 0.877 122.132 121.223 0.053 0.000 2.012 232 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 232 L C 2.392 179.222 176.870 -0.066 0.000 1.073 232 L CA 1.905 56.740 54.840 -0.007 0.000 0.748 232 L CB -0.773 41.290 42.059 0.007 0.000 0.891 232 L HN 0.378 nan 8.230 nan 0.000 0.431 233 H N -0.665 118.364 119.070 -0.068 0.000 2.353 233 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 233 H C 2.321 177.537 175.328 -0.185 0.000 1.090 233 H CA 2.040 58.034 56.048 -0.090 0.000 1.327 233 H CB -0.055 29.674 29.762 -0.054 0.000 1.383 233 H HN 0.378 nan 8.280 nan 0.000 0.508 234 L N 0.136 121.273 121.223 -0.143 0.000 2.046 234 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 234 L C 2.953 179.252 176.870 -0.952 0.000 1.077 234 L CA 0.886 55.414 54.840 -0.519 0.000 0.747 234 L CB -0.446 41.334 42.059 -0.465 0.000 0.896 234 L HN 0.219 nan 8.230 nan 0.000 0.432 235 A N -0.502 121.980 122.820 -0.562 0.000 1.933 235 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 235 A C 2.308 179.764 177.584 -0.212 0.000 1.175 235 A CA 1.574 53.380 52.037 -0.385 0.000 0.628 235 A CB -0.711 18.200 19.000 -0.149 0.000 0.814 235 A HN 0.207 nan 8.150 nan 0.000 0.444 236 V N 1.281 121.093 119.914 -0.170 0.000 2.427 236 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 236 V C 2.534 178.603 176.094 -0.042 0.000 1.051 236 V CA 1.999 64.253 62.300 -0.076 0.000 1.048 236 V CB -0.917 30.851 31.823 -0.092 0.000 0.666 236 V HN 0.786 nan 8.190 nan 0.000 0.456 237 N N -0.025 118.614 118.700 -0.101 0.000 2.084 237 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 237 N C 1.976 177.554 175.510 0.114 0.000 1.030 237 N CA 1.816 54.859 53.050 -0.011 0.000 0.849 237 N CB -0.214 38.246 38.487 -0.044 0.000 1.012 237 N HN 0.455 nan 8.380 nan 0.000 0.423 238 Y N 1.532 121.815 120.300 -0.028 0.000 2.165 238 Y HA -0.054 4.496 4.550 -0.000 0.000 0.286 238 Y C 2.547 178.444 175.900 -0.006 0.000 1.155 238 Y CA 0.350 58.427 58.100 -0.037 0.000 1.164 238 Y CB -0.875 37.539 38.460 -0.077 0.000 0.978 238 Y HN 0.066 nan 8.280 nan 0.000 0.513 239 I N -0.135 120.521 120.570 0.143 0.000 2.179 239 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 239 I C 1.962 178.130 176.117 0.084 0.000 1.088 239 I CA 1.581 62.936 61.300 0.093 0.000 1.357 239 I CB -0.363 37.677 38.000 0.066 0.000 1.051 239 I HN 0.093 nan 8.210 nan 0.000 0.409 240 D N 0.677 121.121 120.400 0.073 0.000 2.178 240 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 240 D C 2.343 178.559 176.300 -0.141 0.000 0.974 240 D CA 1.083 55.091 54.000 0.013 0.000 0.841 240 D CB -0.141 40.751 40.800 0.154 0.000 0.953 240 D HN 0.304 nan 8.370 nan 0.000 0.478 241 R N -0.605 119.889 120.500 -0.011 0.000 2.090 241 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 241 R C 2.154 178.419 176.300 -0.058 0.000 1.110 241 R CA 0.462 56.542 56.100 -0.034 0.000 0.973 241 R CB -0.261 30.059 30.300 0.034 0.000 0.869 241 R HN 0.145 nan 8.270 nan 0.000 0.440 242 F N 1.139 121.005 119.950 -0.139 0.000 2.128 242 F HA -0.058 4.469 4.527 -0.000 0.000 0.295 242 F C 1.670 177.350 175.800 -0.200 0.000 1.100 242 F CA 1.285 59.202 58.000 -0.138 0.000 1.260 242 F CB -0.011 38.933 39.000 -0.093 0.000 1.009 242 F HN -0.120 nan 8.300 nan 0.000 0.476 243 L N -0.730 120.467 121.223 -0.044 0.000 2.362 243 L HA -0.134 4.206 4.340 -0.000 0.000 0.219 243 L C 2.273 178.785 176.870 -0.598 0.000 1.134 243 L CA 0.694 55.383 54.840 -0.252 0.000 0.807 243 L CB -0.753 41.170 42.059 -0.225 0.000 0.927 243 L HN 0.071 nan 8.230 nan 0.000 0.447 244 S N -0.522 114.785 115.700 -0.655 0.000 2.453 244 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 244 S C 1.620 176.079 174.600 -0.234 0.000 1.005 244 S CA 1.322 59.242 58.200 -0.467 0.000 0.949 244 S CB 0.031 63.062 63.200 -0.282 0.000 0.774 244 S HN 0.616 nan 8.310 nan 0.000 0.510 245 S N -0.630 114.902 115.700 -0.279 0.000 2.900 245 S HA 0.466 4.936 4.470 -0.000 0.000 0.253 245 S C -0.093 174.323 174.600 -0.306 0.000 1.029 245 S CA -0.574 57.482 58.200 -0.240 0.000 1.096 245 S CB 0.331 63.400 63.200 -0.219 0.000 1.067 245 S HN 0.090 nan 8.310 nan 0.000 0.610 246 M N 1.828 121.218 119.600 -0.350 0.000 2.271 246 M HA 0.455 4.935 4.480 -0.000 0.000 0.285 246 M C -1.026 175.196 176.300 -0.130 0.000 1.059 246 M CA -0.231 54.865 55.300 -0.340 0.000 0.940 246 M CB 1.775 33.912 32.600 -0.772 0.000 1.636 246 M HN -0.014 nan 8.290 nan 0.000 0.460 247 S N 2.159 117.823 115.700 -0.061 0.000 2.499 247 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 247 S C -0.065 174.564 174.600 0.047 0.000 1.257 247 S CA -0.522 57.683 58.200 0.008 0.000 1.050 247 S CB 0.691 63.895 63.200 0.006 0.000 0.937 247 S HN 0.458 nan 8.310 nan 0.000 0.490 248 V N 4.748 124.712 119.914 0.083 0.000 2.823 248 V HA 0.476 4.596 4.120 -0.000 0.000 0.312 248 V C -0.226 175.914 176.094 0.076 0.000 1.072 248 V CA -0.865 61.495 62.300 0.100 0.000 0.937 248 V CB 1.785 33.698 31.823 0.149 0.000 1.013 248 V HN 0.716 nan 8.190 nan 0.000 0.430 249 L N 3.160 124.421 121.223 0.063 0.000 2.379 249 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 249 L C 1.669 178.572 176.870 0.055 0.000 1.084 249 L CA -0.632 54.239 54.840 0.052 0.000 0.802 249 L CB 0.969 43.054 42.059 0.043 0.000 1.175 249 L HN 0.630 nan 8.230 nan 0.000 0.448 250 R N 1.832 122.359 120.500 0.045 0.000 2.191 250 R HA -0.240 4.100 4.340 -0.000 0.000 0.248 250 R C 1.923 178.252 176.300 0.048 0.000 1.127 250 R CA 2.045 58.169 56.100 0.039 0.000 0.943 250 R CB -0.894 29.420 30.300 0.024 0.000 0.891 250 R HN 0.978 nan 8.270 nan 0.000 0.439 251 G N 0.541 109.371 108.800 0.051 0.000 2.501 251 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 251 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 251 G C 1.184 176.181 174.900 0.163 0.000 1.114 251 G CA 0.660 45.807 45.100 0.079 0.000 0.757 251 G HN 0.163 nan 8.290 nan 0.000 0.559 252 K N -0.566 119.901 120.400 0.110 0.000 2.360 252 K HA 0.254 4.574 4.320 -0.000 0.000 0.196 252 K C 1.986 178.593 176.600 0.012 0.000 1.049 252 K CA -0.379 55.946 56.287 0.064 0.000 1.049 252 K CB -0.069 32.446 32.500 0.024 0.000 0.881 252 K HN 0.285 nan 8.250 nan 0.000 0.542 253 L N 2.304 123.559 121.223 0.053 0.000 2.043 253 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 253 L C 2.377 179.266 176.870 0.032 0.000 1.075 253 L CA 1.981 56.847 54.840 0.043 0.000 0.752 253 L CB -0.416 41.681 42.059 0.063 0.000 0.891 253 L HN 0.256 nan 8.230 nan 0.000 0.432 254 Q N -1.472 118.370 119.800 0.070 0.000 2.230 254 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 254 Q C 2.156 178.188 176.000 0.054 0.000 0.963 254 Q CA 1.318 57.169 55.803 0.081 0.000 0.866 254 Q CB -0.130 28.628 28.738 0.033 0.000 0.931 254 Q HN 0.513 nan 8.270 nan 0.000 0.452 255 L N -0.111 120.974 121.223 -0.230 0.000 2.056 255 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 255 L C 2.063 178.746 176.870 -0.311 0.000 1.078 255 L CA 1.366 55.829 54.840 -0.629 0.000 0.749 255 L CB -0.562 40.868 42.059 -1.047 0.000 0.901 255 L HN 0.078 nan 8.230 nan 0.000 0.433 256 V N -0.019 119.741 119.914 -0.257 0.000 2.343 256 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 256 V C 2.599 178.584 176.094 -0.182 0.000 1.051 256 V CA 1.740 63.843 62.300 -0.328 0.000 1.036 256 V CB -1.548 30.058 31.823 -0.362 0.000 0.654 256 V HN 0.615 nan 8.190 nan 0.000 0.451 257 G N -0.430 108.356 108.800 -0.023 0.000 2.421 257 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 257 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 257 G C 1.701 176.688 174.900 0.146 0.000 1.171 257 G CA 1.575 46.742 45.100 0.112 0.000 0.775 257 G HN 0.462 nan 8.290 nan 0.000 0.543 258 T N 1.786 116.465 114.554 0.207 0.000 2.652 258 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 258 T C 2.824 177.492 174.700 -0.053 0.000 1.039 258 T CA 1.765 63.995 62.100 0.218 0.000 1.153 258 T CB -0.490 68.545 68.868 0.279 0.000 0.863 258 T HN 0.383 nan 8.240 nan 0.000 0.428 259 A N 1.520 124.260 122.820 -0.133 0.000 1.908 259 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 259 A C 2.672 180.139 177.584 -0.195 0.000 1.181 259 A CA 2.008 53.914 52.037 -0.217 0.000 0.627 259 A CB -1.207 17.653 19.000 -0.234 0.000 0.818 259 A HN 0.523 nan 8.150 nan 0.000 0.445 260 A N -1.187 121.560 122.820 -0.121 0.000 1.908 260 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 260 A C 2.184 179.772 177.584 0.007 0.000 1.181 260 A CA 2.381 54.419 52.037 0.002 0.000 0.627 260 A CB -0.495 18.519 19.000 0.023 0.000 0.818 260 A HN 0.524 nan 8.150 nan 0.000 0.445 261 M N -0.841 118.731 119.600 -0.046 0.000 2.117 261 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 261 M C 1.886 178.085 176.300 -0.169 0.000 1.065 261 M CA 1.528 56.820 55.300 -0.014 0.000 1.114 261 M CB -0.642 32.040 32.600 0.137 0.000 1.361 261 M HN 0.392 nan 8.290 nan 0.000 0.408 262 L N -0.255 120.582 121.223 -0.643 0.000 2.012 262 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 262 L C 2.041 178.727 176.870 -0.308 0.000 1.073 262 L CA 1.929 56.185 54.840 -0.974 0.000 0.748 262 L CB -0.915 40.505 42.059 -1.065 0.000 0.891 262 L HN 0.404 nan 8.230 nan 0.000 0.431 263 L N -0.565 120.559 121.223 -0.164 0.000 2.046 263 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 263 L C 2.643 179.614 176.870 0.168 0.000 1.077 263 L CA 1.215 56.047 54.840 -0.014 0.000 0.747 263 L CB -0.815 41.213 42.059 -0.050 0.000 0.896 263 L HN 0.403 nan 8.230 nan 0.000 0.432 264 A N -1.098 121.855 122.820 0.221 0.000 1.969 264 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 264 A C 2.475 180.183 177.584 0.207 0.000 1.169 264 A CA 1.863 54.037 52.037 0.227 0.000 0.635 264 A CB -0.416 18.577 19.000 -0.012 0.000 0.810 264 A HN 0.372 nan 8.150 nan 0.000 0.445 265 S N -0.208 115.580 115.700 0.145 0.000 2.355 265 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 265 S C 1.941 176.625 174.600 0.141 0.000 1.031 265 S CA 1.486 59.781 58.200 0.158 0.000 0.993 265 S CB -0.215 63.113 63.200 0.213 0.000 0.859 265 S HN 0.631 nan 8.310 nan 0.000 0.453 266 K N 0.110 120.582 120.400 0.120 0.000 2.103 266 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 266 K C 1.832 178.504 176.600 0.121 0.000 1.048 266 K CA 1.332 57.679 56.287 0.100 0.000 0.930 266 K CB -0.250 32.294 32.500 0.074 0.000 0.716 266 K HN 0.339 nan 8.250 nan 0.000 0.444 267 F N 1.568 121.548 119.950 0.050 0.000 2.149 267 F HA -0.122 4.405 4.527 -0.000 0.000 0.294 267 F C 2.307 178.133 175.800 0.044 0.000 1.095 267 F CA 1.395 59.429 58.000 0.057 0.000 1.276 267 F CB 0.203 39.266 39.000 0.106 0.000 1.023 267 F HN -0.096 nan 8.300 nan 0.000 0.480 268 E N 0.162 120.474 120.200 0.187 0.000 2.162 268 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 268 E C 0.442 177.049 176.600 0.012 0.000 0.953 268 E CA 0.274 56.726 56.400 0.086 0.000 0.849 268 E CB -0.140 29.683 29.700 0.205 0.000 0.810 268 E HN 0.195 nan 8.360 nan 0.000 0.470 269 E N 0.447 120.674 120.200 0.045 0.000 2.390 269 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 269 E C 1.350 177.922 176.600 -0.047 0.000 1.076 269 E CA -0.001 56.415 56.400 0.027 0.000 0.905 269 E CB 0.927 30.678 29.700 0.085 0.000 0.984 269 E HN 0.217 nan 8.360 nan 0.000 0.427 270 I N 0.609 121.119 120.570 -0.099 0.000 2.286 270 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 270 I C 0.363 176.231 176.117 -0.415 0.000 1.104 270 I CA 1.113 62.235 61.300 -0.297 0.000 1.397 270 I CB 0.099 37.875 38.000 -0.373 0.000 1.072 270 I HN 0.367 nan 8.210 nan 0.000 0.417 271 Y N 2.223 122.541 120.300 0.030 0.000 2.526 271 Y HA 0.337 4.887 4.550 -0.000 0.000 0.328 271 Y C -2.194 173.741 175.900 0.058 0.000 0.995 271 Y CA -2.461 55.662 58.100 0.038 0.000 1.304 271 Y CB 0.800 39.280 38.460 0.033 0.000 1.096 271 Y HN -0.024 nan 8.280 nan 0.000 0.499 272 P HA 0.232 nan 4.420 nan 0.000 0.278 272 P C -2.690 174.725 177.300 0.191 0.000 1.238 272 P CA -1.514 61.698 63.100 0.187 0.000 0.794 272 P CB 1.036 32.831 31.700 0.159 0.000 0.955 273 P HA 0.090 nan 4.420 nan 0.000 0.269 273 P C 0.025 177.437 177.300 0.186 0.000 1.215 273 P CA -0.041 63.099 63.100 0.066 0.000 0.780 273 P CB 0.354 31.854 31.700 -0.333 0.000 0.898 274 E N 0.789 121.061 120.200 0.120 0.000 2.374 274 E HA 0.079 4.429 4.350 -0.000 0.000 0.260 274 E C 0.584 177.322 176.600 0.231 0.000 1.101 274 E CA -0.805 55.686 56.400 0.151 0.000 0.907 274 E CB 0.387 30.142 29.700 0.092 0.000 1.014 274 E HN 0.024 nan 8.360 nan 0.000 0.427 275 V N 2.015 122.054 119.914 0.207 0.000 2.278 275 V HA -0.396 3.724 4.120 -0.000 0.000 0.251 275 V C 2.441 178.671 176.094 0.226 0.000 1.062 275 V CA 2.712 65.144 62.300 0.220 0.000 1.038 275 V CB -1.238 30.655 31.823 0.115 0.000 0.646 275 V HN 0.907 nan 8.190 nan 0.000 0.447 276 A N -0.602 122.310 122.820 0.154 0.000 1.948 276 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 276 A C 2.205 179.885 177.584 0.161 0.000 1.177 276 A CA 1.972 54.093 52.037 0.140 0.000 0.636 276 A CB -0.456 18.599 19.000 0.092 0.000 0.815 276 A HN 0.560 nan 8.150 nan 0.000 0.449 277 E N -0.858 119.402 120.200 0.101 0.000 2.106 277 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 277 E C 1.673 178.246 176.600 -0.044 0.000 0.984 277 E CA 0.927 57.339 56.400 0.019 0.000 0.806 277 E CB -0.434 29.161 29.700 -0.176 0.000 0.750 277 E HN 0.721 nan 8.360 nan 0.000 0.458 278 F N 0.357 120.308 119.950 0.002 0.000 2.259 278 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 278 F C 2.371 178.263 175.800 0.153 0.000 1.088 278 F CA 0.577 58.593 58.000 0.027 0.000 1.358 278 F CB -0.294 38.705 39.000 -0.002 0.000 1.040 278 F HN -0.140 nan 8.300 nan 0.000 0.505 279 V N -1.199 118.908 119.914 0.322 0.000 2.453 279 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 279 V C 1.982 178.233 176.094 0.261 0.000 1.048 279 V CA 1.531 63.995 62.300 0.274 0.000 1.049 279 V CB -1.069 30.885 31.823 0.218 0.000 0.672 279 V HN 0.330 nan 8.190 nan 0.000 0.457 280 Y N 2.372 122.758 120.300 0.144 0.000 2.070 280 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 280 Y C 2.182 178.184 175.900 0.171 0.000 1.148 280 Y CA 2.124 60.304 58.100 0.134 0.000 1.125 280 Y CB -0.408 38.129 38.460 0.128 0.000 0.975 280 Y HN 0.384 nan 8.280 nan 0.000 0.492 281 I N -0.524 120.195 120.570 0.247 0.000 3.241 281 I HA -0.045 4.125 4.170 -0.000 0.000 0.280 281 I C 1.552 177.884 176.117 0.357 0.000 1.320 281 I CA 1.637 63.093 61.300 0.259 0.000 1.413 281 I CB -1.530 36.684 38.000 0.355 0.000 1.060 281 I HN 0.324 nan 8.210 nan 0.000 0.500 282 T N -4.058 110.634 114.554 0.230 0.000 3.054 282 T HA 0.160 4.510 4.350 -0.000 0.000 0.255 282 T C 0.452 175.117 174.700 -0.057 0.000 1.035 282 T CA -0.110 62.069 62.100 0.132 0.000 0.941 282 T CB -0.416 68.586 68.868 0.223 0.000 1.026 282 T HN 0.351 nan 8.240 nan 0.000 0.533 283 D N 2.905 123.256 120.400 -0.083 0.000 2.705 283 D HA -0.129 4.511 4.640 -0.000 0.000 0.240 283 D C -0.495 175.736 176.300 -0.115 0.000 1.137 283 D CA 1.063 54.979 54.000 -0.140 0.000 0.677 283 D CB -1.563 39.153 40.800 -0.140 0.000 1.049 283 D HN 0.574 nan 8.370 nan 0.000 0.427 284 D N -1.811 118.552 120.400 -0.061 0.000 2.792 284 D HA -0.207 4.433 4.640 -0.000 0.000 0.231 284 D C 1.110 177.339 176.300 -0.118 0.000 1.160 284 D CA 1.488 55.465 54.000 -0.038 0.000 0.697 284 D CB -1.429 39.361 40.800 -0.018 0.000 1.070 284 D HN 0.413 nan 8.370 nan 0.000 0.426 285 T N -1.477 112.927 114.554 -0.251 0.000 2.985 285 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 285 T C 0.523 174.849 174.700 -0.624 0.000 1.076 285 T CA 1.017 62.803 62.100 -0.525 0.000 1.135 285 T CB 0.140 68.507 68.868 -0.836 0.000 0.890 285 T HN 0.271 nan 8.240 nan 0.000 0.480 286 Y N 0.043 120.348 120.300 0.008 0.000 2.634 286 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 286 Y C 0.448 176.370 175.900 0.035 0.000 1.058 286 Y CA -1.642 56.469 58.100 0.019 0.000 1.081 286 Y CB 0.753 39.226 38.460 0.022 0.000 1.295 286 Y HN -0.240 nan 8.280 nan 0.000 0.487 287 T N 0.207 114.892 114.554 0.218 0.000 2.881 287 T HA 0.185 4.535 4.350 -0.000 0.000 0.278 287 T C 1.094 175.870 174.700 0.126 0.000 0.982 287 T CA -0.912 61.269 62.100 0.135 0.000 0.989 287 T CB 1.203 70.129 68.868 0.096 0.000 1.058 287 T HN 0.697 nan 8.240 nan 0.000 0.529 288 K N 0.753 121.214 120.400 0.103 0.000 2.155 288 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 288 K C 2.126 178.766 176.600 0.066 0.000 1.052 288 K CA 1.179 57.522 56.287 0.093 0.000 0.948 288 K CB -0.021 32.530 32.500 0.085 0.000 0.728 288 K HN 0.492 nan 8.250 nan 0.000 0.448 289 K N 0.714 121.150 120.400 0.060 0.000 2.026 289 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 289 K C 2.147 178.765 176.600 0.031 0.000 1.048 289 K CA 1.736 58.049 56.287 0.044 0.000 0.929 289 K CB -0.003 32.523 32.500 0.043 0.000 0.713 289 K HN 0.238 nan 8.250 nan 0.000 0.439 290 Q N 0.059 119.882 119.800 0.038 0.000 2.061 290 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 290 Q C 2.160 178.134 176.000 -0.044 0.000 0.984 290 Q CA 1.809 57.614 55.803 0.003 0.000 0.846 290 Q CB -0.077 28.682 28.738 0.035 0.000 0.902 290 Q HN 0.160 nan 8.270 nan 0.000 0.421 291 V N 1.252 121.153 119.914 -0.021 0.000 2.332 291 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 291 V C 2.184 178.244 176.094 -0.057 0.000 1.055 291 V CA 1.580 63.848 62.300 -0.053 0.000 1.038 291 V CB -0.486 31.345 31.823 0.013 0.000 0.651 291 V HN 0.374 nan 8.190 nan 0.000 0.450 292 L N -1.044 120.169 121.223 -0.016 0.000 2.156 292 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 292 L C 2.736 179.615 176.870 0.014 0.000 1.095 292 L CA 1.193 56.030 54.840 -0.005 0.000 0.770 292 L CB -0.478 41.593 42.059 0.021 0.000 0.914 292 L HN 0.228 nan 8.230 nan 0.000 0.439 293 R N -0.201 120.301 120.500 0.004 0.000 2.066 293 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 293 R C 2.124 178.412 176.300 -0.021 0.000 1.131 293 R CA 1.490 57.590 56.100 0.001 0.000 0.955 293 R CB -0.463 29.822 30.300 -0.025 0.000 0.851 293 R HN 0.118 nan 8.270 nan 0.000 0.432 294 M N 0.791 120.349 119.600 -0.070 0.000 2.213 294 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 294 M C 1.785 178.012 176.300 -0.121 0.000 1.062 294 M CA 1.691 56.919 55.300 -0.120 0.000 1.105 294 M CB -0.266 32.212 32.600 -0.202 0.000 1.385 294 M HN 0.250 nan 8.290 nan 0.000 0.417 295 E N -1.404 118.739 120.200 -0.096 0.000 2.051 295 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 295 E C 2.069 178.634 176.600 -0.058 0.000 0.991 295 E CA 1.599 57.932 56.400 -0.112 0.000 0.799 295 E CB -0.407 29.231 29.700 -0.103 0.000 0.748 295 E HN 0.816 nan 8.360 nan 0.000 0.449 296 H N -0.342 118.667 119.070 -0.102 0.000 2.321 296 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 296 H C 2.322 177.611 175.328 -0.064 0.000 1.087 296 H CA 1.376 57.382 56.048 -0.070 0.000 1.319 296 H CB 0.029 29.778 29.762 -0.021 0.000 1.379 296 H HN 0.228 nan 8.280 nan 0.000 0.501 297 L N 0.541 121.838 121.223 0.123 0.000 2.046 297 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 297 L C 2.276 179.243 176.870 0.163 0.000 1.077 297 L CA 1.222 56.127 54.840 0.107 0.000 0.747 297 L CB -0.677 41.436 42.059 0.090 0.000 0.896 297 L HN 0.238 nan 8.230 nan 0.000 0.432 298 V N -0.508 119.441 119.914 0.057 0.000 2.427 298 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 298 V C 2.570 178.609 176.094 -0.091 0.000 1.051 298 V CA 1.808 64.130 62.300 0.036 0.000 1.048 298 V CB -0.481 31.213 31.823 -0.215 0.000 0.666 298 V HN 0.434 nan 8.190 nan 0.000 0.456 299 L N -0.147 120.930 121.223 -0.242 0.000 2.093 299 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 299 L C 2.552 179.226 176.870 -0.327 0.000 1.085 299 L CA 1.834 56.336 54.840 -0.564 0.000 0.755 299 L CB -0.520 40.954 42.059 -0.974 0.000 0.904 299 L HN 0.334 nan 8.230 nan 0.000 0.435 300 K N 0.146 120.517 120.400 -0.049 0.000 2.001 300 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 300 K C 1.999 178.617 176.600 0.030 0.000 1.048 300 K CA 1.521 57.856 56.287 0.081 0.000 0.932 300 K CB -0.028 32.556 32.500 0.140 0.000 0.715 300 K HN 0.047 nan 8.250 nan 0.000 0.437 301 V N 1.823 121.746 119.914 0.016 0.000 2.343 301 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 301 V C 2.092 178.159 176.094 -0.046 0.000 1.051 301 V CA 1.547 63.822 62.300 -0.042 0.000 1.036 301 V CB -0.342 31.410 31.823 -0.119 0.000 0.654 301 V HN 0.340 nan 8.190 nan 0.000 0.451 302 L N 0.759 121.950 121.223 -0.052 0.000 2.591 302 L HA 0.100 4.440 4.340 -0.000 0.000 0.228 302 L C 1.272 178.105 176.870 -0.062 0.000 1.133 302 L CA 0.708 55.495 54.840 -0.087 0.000 0.880 302 L CB -0.972 40.977 42.059 -0.183 0.000 1.033 302 L HN 0.664 nan 8.230 nan 0.000 0.450 303 T N -3.309 111.241 114.554 -0.007 0.000 3.795 303 T HA -0.335 4.015 4.350 -0.000 0.000 0.370 303 T C 0.402 175.235 174.700 0.222 0.000 0.761 303 T CA 0.667 62.841 62.100 0.122 0.000 1.923 303 T CB -2.709 66.208 68.868 0.081 0.000 1.795 303 T HN 0.395 nan 8.240 nan 0.000 0.762 304 F N -1.285 118.615 119.950 -0.084 0.000 3.021 304 F HA -0.179 4.348 4.527 -0.000 0.000 0.294 304 F C 0.685 176.418 175.800 -0.112 0.000 0.761 304 F CA 1.321 59.262 58.000 -0.098 0.000 1.102 304 F CB -1.334 37.631 39.000 -0.058 0.000 1.380 304 F HN 0.521 nan 8.300 nan 0.000 0.387 305 D N 1.923 122.311 120.400 -0.020 0.000 2.517 305 D HA 0.281 4.921 4.640 -0.000 0.000 0.220 305 D C 1.221 177.415 176.300 -0.176 0.000 1.158 305 D CA -0.017 53.955 54.000 -0.048 0.000 0.992 305 D CB 0.275 41.062 40.800 -0.021 0.000 1.058 305 D HN 0.347 nan 8.370 nan 0.000 0.516 306 L N 0.300 121.372 121.223 -0.251 0.000 2.513 306 L HA 0.160 4.500 4.340 -0.000 0.000 0.222 306 L C 1.500 178.063 176.870 -0.511 0.000 1.096 306 L CA 0.081 54.643 54.840 -0.463 0.000 0.857 306 L CB 0.172 41.869 42.059 -0.603 0.000 1.026 306 L HN 0.142 nan 8.230 nan 0.000 0.469 307 A N 1.501 124.111 122.820 -0.349 0.000 3.048 307 A HA 0.525 4.845 4.320 -0.000 0.000 0.264 307 A C 0.734 178.274 177.584 -0.073 0.000 1.796 307 A CA -0.079 51.840 52.037 -0.196 0.000 1.445 307 A CB -0.813 18.278 19.000 0.151 0.000 1.074 307 A HN 0.232 nan 8.150 nan 0.000 0.621 308 A N 2.015 124.786 122.820 -0.081 0.000 2.316 308 A HA 0.689 5.009 4.320 -0.000 0.000 0.284 308 A C -2.642 174.919 177.584 -0.038 0.000 1.115 308 A CA -1.576 50.446 52.037 -0.024 0.000 0.812 308 A CB 0.144 19.171 19.000 0.044 0.000 1.064 308 A HN 0.429 nan 8.150 nan 0.000 0.489 309 P HA 0.378 nan 4.420 nan 0.000 0.279 309 P C -0.231 177.075 177.300 0.011 0.000 1.239 309 P CA 0.059 63.120 63.100 -0.065 0.000 0.789 309 P CB 1.291 32.976 31.700 -0.024 0.000 0.933 310 T N -1.960 112.584 114.554 -0.018 0.000 2.916 310 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 310 T C 0.938 175.681 174.700 0.071 0.000 1.064 310 T CA -0.711 61.413 62.100 0.040 0.000 1.011 310 T CB 0.650 69.503 68.868 -0.025 0.000 1.152 310 T HN -0.056 nan 8.240 nan 0.000 0.510 311 V N 1.420 121.391 119.914 0.095 0.000 2.490 311 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 311 V C 2.764 178.785 176.094 -0.122 0.000 1.061 311 V CA 2.281 64.621 62.300 0.068 0.000 1.064 311 V CB -1.255 30.632 31.823 0.107 0.000 0.670 311 V HN 0.964 nan 8.190 nan 0.000 0.461 312 N N 0.241 118.701 118.700 -0.399 0.000 2.069 312 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 312 N C 1.929 177.271 175.510 -0.280 0.000 1.031 312 N CA 1.836 54.619 53.050 -0.444 0.000 0.852 312 N CB -0.176 37.916 38.487 -0.658 0.000 1.018 312 N HN 0.564 nan 8.380 nan 0.000 0.423 313 Q N -1.447 118.195 119.800 -0.263 0.000 2.124 313 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 313 Q C 1.596 177.343 176.000 -0.421 0.000 0.977 313 Q CA 1.196 56.814 55.803 -0.308 0.000 0.850 313 Q CB -0.140 28.387 28.738 -0.353 0.000 0.901 313 Q HN 0.419 nan 8.270 nan 0.000 0.429 314 F N 0.317 120.048 119.950 -0.365 0.000 2.206 314 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 314 F C 1.937 177.147 175.800 -0.984 0.000 1.090 314 F CA 0.810 58.431 58.000 -0.631 0.000 1.323 314 F CB -0.163 38.492 39.000 -0.575 0.000 1.028 314 F HN 0.017 nan 8.300 nan 0.000 0.492 315 L N -0.834 120.058 121.223 -0.551 0.000 2.083 315 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 315 L C 2.358 178.641 176.870 -0.979 0.000 1.083 315 L CA 1.518 55.891 54.840 -0.777 0.000 0.752 315 L CB -0.991 40.714 42.059 -0.590 0.000 0.899 315 L HN 0.129 nan 8.230 nan 0.000 0.433 316 T N -1.115 113.135 114.554 -0.508 0.000 2.684 316 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 316 T C 1.916 176.560 174.700 -0.093 0.000 1.036 316 T CA 1.117 63.099 62.100 -0.197 0.000 1.148 316 T CB -0.100 68.724 68.868 -0.074 0.000 0.863 316 T HN 0.306 nan 8.240 nan 0.000 0.436 317 Q N 0.113 119.822 119.800 -0.152 0.000 2.061 317 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 317 Q C 2.220 178.316 176.000 0.160 0.000 0.984 317 Q CA 1.489 57.319 55.803 0.044 0.000 0.846 317 Q CB -0.553 28.161 28.738 -0.039 0.000 0.902 317 Q HN 0.608 nan 8.270 nan 0.000 0.421 318 Y N -0.508 119.682 120.300 -0.183 0.000 2.293 318 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 318 Y C 2.135 177.875 175.900 -0.266 0.000 1.137 318 Y CA -0.008 57.859 58.100 -0.388 0.000 1.202 318 Y CB -0.866 37.187 38.460 -0.679 0.000 0.990 318 Y HN 0.044 nan 8.280 nan 0.000 0.537 319 F N -0.284 119.681 119.950 0.025 0.000 2.333 319 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 319 F C 2.079 177.959 175.800 0.133 0.000 1.083 319 F CA 0.453 58.517 58.000 0.106 0.000 1.395 319 F CB -1.200 37.891 39.000 0.152 0.000 1.056 319 F HN 0.063 nan 8.300 nan 0.000 0.529 320 L N -1.131 120.291 121.223 0.332 0.000 2.156 320 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 320 L C 1.591 178.529 176.870 0.113 0.000 1.095 320 L CA 1.030 55.984 54.840 0.192 0.000 0.770 320 L CB -0.781 41.348 42.059 0.116 0.000 0.914 320 L HN 0.232 nan 8.230 nan 0.000 0.439 321 H N 0.089 119.193 119.070 0.058 0.000 2.645 321 H HA 0.084 4.640 4.556 -0.000 0.000 0.300 321 H C 0.370 175.742 175.328 0.074 0.000 1.065 321 H CA -0.076 55.980 56.048 0.013 0.000 1.173 321 H CB 0.262 29.983 29.762 -0.068 0.000 1.383 321 H HN 0.365 nan 8.280 nan 0.000 0.566 322 Q N 2.213 122.153 119.800 0.234 0.000 2.430 322 Q HA 0.048 4.388 4.340 -0.000 0.000 0.245 322 Q C 0.912 176.994 176.000 0.136 0.000 1.021 322 Q CA -0.558 55.411 55.803 0.276 0.000 0.867 322 Q CB 0.813 29.777 28.738 0.375 0.000 1.210 322 Q HN 0.505 nan 8.270 nan 0.000 0.487 323 Q N 2.767 122.624 119.800 0.094 0.000 1.935 323 Q HA -0.105 4.235 4.340 -0.000 0.000 0.212 323 Q C -1.094 174.928 176.000 0.036 0.000 1.008 323 Q CA 0.910 56.738 55.803 0.043 0.000 0.868 323 Q CB -1.592 27.165 28.738 0.031 0.000 0.946 323 Q HN 0.510 nan 8.270 nan 0.000 0.418 324 P HA 0.323 nan 4.420 nan 0.000 0.245 324 P C -1.503 175.809 177.300 0.020 0.000 1.740 324 P CA -0.190 62.921 63.100 0.018 0.000 1.125 324 P CB 0.939 32.643 31.700 0.007 0.000 1.747 325 A N 3.355 126.188 122.820 0.022 0.000 2.563 325 A HA 0.005 4.325 4.320 -0.000 0.000 0.256 325 A C 0.470 178.039 177.584 -0.026 0.000 1.056 325 A CA 0.448 52.492 52.037 0.011 0.000 0.775 325 A CB -0.584 18.421 19.000 0.008 0.000 0.973 325 A HN 0.476 nan 8.150 nan 0.000 0.516 326 N N 2.247 120.917 118.700 -0.050 0.000 2.399 326 N HA 0.191 4.931 4.740 -0.000 0.000 0.280 326 N C 0.740 176.171 175.510 -0.132 0.000 1.008 326 N CA -0.552 52.447 53.050 -0.085 0.000 0.894 326 N CB 1.359 39.802 38.487 -0.072 0.000 1.273 326 N HN 0.506 nan 8.380 nan 0.000 0.486 327 C N 3.129 122.331 119.300 -0.162 0.000 2.429 327 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 327 C C 2.340 177.210 174.990 -0.200 0.000 1.262 327 C CA 0.587 59.498 59.018 -0.179 0.000 1.733 327 C CB -0.446 27.142 27.740 -0.253 0.000 2.010 327 C HN 0.731 nan 8.230 nan 0.000 0.483 328 K N 0.647 120.869 120.400 -0.297 0.000 2.097 328 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 328 K C 1.928 178.521 176.600 -0.013 0.000 1.049 328 K CA 1.157 57.361 56.287 -0.138 0.000 0.933 328 K CB -0.289 32.129 32.500 -0.137 0.000 0.717 328 K HN 0.363 nan 8.250 nan 0.000 0.442 329 V N 1.999 121.881 119.914 -0.053 0.000 2.343 329 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 329 V C 1.976 178.081 176.094 0.018 0.000 1.051 329 V CA 1.788 64.074 62.300 -0.024 0.000 1.036 329 V CB -0.418 31.367 31.823 -0.062 0.000 0.654 329 V HN 0.343 nan 8.190 nan 0.000 0.451 330 E N 0.004 120.123 120.200 -0.136 0.000 2.110 330 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 330 E C 2.417 179.118 176.600 0.170 0.000 0.988 330 E CA 1.538 57.748 56.400 -0.317 0.000 0.804 330 E CB -0.235 29.040 29.700 -0.709 0.000 0.745 330 E HN 0.497 nan 8.360 nan 0.000 0.458 331 S N 1.054 116.895 115.700 0.236 0.000 2.368 331 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 331 S C 1.896 176.711 174.600 0.358 0.000 1.029 331 S CA 0.610 59.067 58.200 0.428 0.000 0.988 331 S CB -0.160 63.362 63.200 0.536 0.000 0.838 331 S HN 0.118 nan 8.310 nan 0.000 0.462 332 L N 1.857 123.218 121.223 0.230 0.000 2.093 332 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 332 L C 2.295 179.255 176.870 0.149 0.000 1.085 332 L CA 1.719 56.652 54.840 0.155 0.000 0.755 332 L CB -1.055 41.060 42.059 0.093 0.000 0.904 332 L HN 0.243 nan 8.230 nan 0.000 0.435 333 A N -0.965 121.995 122.820 0.233 0.000 1.902 333 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 333 A C 2.188 179.897 177.584 0.208 0.000 1.181 333 A CA 1.927 54.133 52.037 0.282 0.000 0.623 333 A CB -0.474 18.883 19.000 0.596 0.000 0.818 333 A HN 0.432 nan 8.150 nan 0.000 0.443 334 M N -1.528 118.244 119.600 0.286 0.000 2.080 334 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 334 M C 2.135 178.365 176.300 -0.118 0.000 1.068 334 M CA 1.394 56.818 55.300 0.207 0.000 1.109 334 M CB -1.513 31.332 32.600 0.408 0.000 1.342 334 M HN 0.553 nan 8.290 nan 0.000 0.405 335 F N 1.476 121.091 119.950 -0.559 0.000 2.069 335 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 335 F C 2.097 177.564 175.800 -0.556 0.000 1.113 335 F CA 1.638 59.003 58.000 -1.058 0.000 1.214 335 F CB -0.588 37.894 39.000 -0.863 0.000 0.978 335 F HN 0.018 nan 8.300 nan 0.000 0.474 336 L N -0.141 120.782 121.223 -0.500 0.000 2.046 336 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 336 L C 2.801 179.420 176.870 -0.418 0.000 1.077 336 L CA 1.336 55.856 54.840 -0.534 0.000 0.747 336 L CB -1.677 40.189 42.059 -0.321 0.000 0.896 336 L HN 0.361 nan 8.230 nan 0.000 0.432 337 G N -0.624 108.034 108.800 -0.237 0.000 2.432 337 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 337 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 337 G C 1.497 176.305 174.900 -0.154 0.000 1.135 337 G CA 0.633 45.652 45.100 -0.135 0.000 0.767 337 G HN 0.391 nan 8.290 nan 0.000 0.550 338 E N -0.304 119.760 120.200 -0.228 0.000 2.158 338 E HA 0.093 4.443 4.350 -0.000 0.000 0.191 338 E C 2.463 178.843 176.600 -0.367 0.000 0.982 338 E CA 0.073 56.317 56.400 -0.261 0.000 0.823 338 E CB -0.122 29.450 29.700 -0.214 0.000 0.766 338 E HN 0.395 nan 8.360 nan 0.000 0.468 339 L N 0.692 121.604 121.223 -0.518 0.000 2.201 339 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 339 L C 2.526 179.167 176.870 -0.383 0.000 1.105 339 L CA 1.255 55.800 54.840 -0.492 0.000 0.775 339 L CB -0.434 41.251 42.059 -0.623 0.000 0.913 339 L HN 0.250 nan 8.230 nan 0.000 0.440 340 S N -0.261 115.147 115.700 -0.488 0.000 2.447 340 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 340 S C 1.852 176.327 174.600 -0.207 0.000 1.006 340 S CA 0.544 58.361 58.200 -0.640 0.000 0.957 340 S CB -0.448 62.202 63.200 -0.917 0.000 0.773 340 S HN 0.399 nan 8.310 nan 0.000 0.507 341 L N 0.612 121.713 121.223 -0.203 0.000 2.201 341 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 341 L C 2.243 179.082 176.870 -0.052 0.000 1.105 341 L CA 0.646 55.406 54.840 -0.134 0.000 0.775 341 L CB -0.525 41.387 42.059 -0.245 0.000 0.913 341 L HN 0.326 nan 8.230 nan 0.000 0.440 342 I N -0.627 119.904 120.570 -0.065 0.000 2.500 342 I HA -0.095 4.075 4.170 -0.000 0.000 0.252 342 I C 0.308 176.474 176.117 0.082 0.000 1.142 342 I CA 1.096 62.387 61.300 -0.016 0.000 1.451 342 I CB -0.516 37.410 38.000 -0.124 0.000 1.093 342 I HN 0.192 nan 8.210 nan 0.000 0.430 343 D N 1.445 121.935 120.400 0.150 0.000 2.472 343 D HA 0.357 4.997 4.640 -0.000 0.000 0.234 343 D C 1.205 177.599 176.300 0.157 0.000 1.088 343 D CA -0.016 54.096 54.000 0.185 0.000 0.882 343 D CB 1.955 42.899 40.800 0.240 0.000 1.037 343 D HN -0.027 nan 8.370 nan 0.000 0.520 344 A N 2.397 125.265 122.820 0.080 0.000 1.927 344 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 344 A C 1.070 178.633 177.584 -0.036 0.000 1.185 344 A CA 1.328 53.381 52.037 0.028 0.000 0.639 344 A CB -0.052 18.922 19.000 -0.043 0.000 0.820 344 A HN 0.416 nan 8.150 nan 0.000 0.451 345 D N -1.289 119.071 120.400 -0.066 0.000 2.274 345 D HA 0.372 5.012 4.640 -0.000 0.000 0.239 345 D C -1.924 174.265 176.300 -0.185 0.000 1.104 345 D CA -2.060 51.862 54.000 -0.130 0.000 0.840 345 D CB 1.547 42.281 40.800 -0.109 0.000 1.100 345 D HN 0.124 nan 8.370 nan 0.000 0.477 346 P HA 0.039 nan 4.420 nan 0.000 0.275 346 P C 0.570 177.653 177.300 -0.362 0.000 1.310 346 P CA -0.016 62.865 63.100 -0.365 0.000 0.904 346 P CB 0.178 31.671 31.700 -0.346 0.000 1.381 347 Y N 0.005 120.350 120.300 0.075 0.000 2.403 347 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 347 Y C 2.165 178.104 175.900 0.065 0.000 1.143 347 Y CA 0.545 58.731 58.100 0.144 0.000 1.257 347 Y CB -1.244 37.278 38.460 0.104 0.000 0.984 347 Y HN -0.090 nan 8.280 nan 0.000 0.550 348 L N 0.859 122.126 121.223 0.074 0.000 2.275 348 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 348 L C 2.147 179.000 176.870 -0.028 0.000 1.119 348 L CA 1.584 56.452 54.840 0.046 0.000 0.790 348 L CB -0.590 41.476 42.059 0.011 0.000 0.919 348 L HN 0.291 nan 8.230 nan 0.000 0.443 349 K N -2.699 117.598 120.400 -0.172 0.000 2.444 349 K HA -0.021 4.299 4.320 -0.000 0.000 0.193 349 K C -0.503 175.886 176.600 -0.351 0.000 1.024 349 K CA 0.037 56.146 56.287 -0.297 0.000 1.077 349 K CB -0.013 32.225 32.500 -0.437 0.000 0.833 349 K HN 0.046 nan 8.250 nan 0.000 0.517 350 Y N 1.269 121.576 120.300 0.011 0.000 2.446 350 Y HA 0.364 4.914 4.550 -0.000 0.000 0.338 350 Y C 0.255 176.152 175.900 -0.006 0.000 1.055 350 Y CA -1.450 56.647 58.100 -0.004 0.000 1.101 350 Y CB 1.260 39.738 38.460 0.029 0.000 1.221 350 Y HN -0.164 nan 8.280 nan 0.000 0.460 351 L N 4.611 125.913 121.223 0.133 0.000 2.417 351 L HA 0.168 4.508 4.340 -0.000 0.000 0.268 351 L C -1.471 175.402 176.870 0.006 0.000 1.158 351 L CA -1.557 53.309 54.840 0.044 0.000 0.819 351 L CB 0.890 42.948 42.059 -0.003 0.000 1.112 351 L HN 0.470 nan 8.230 nan 0.000 0.458 352 P HA -0.207 nan 4.420 nan 0.000 0.216 352 P C 1.561 178.761 177.300 -0.166 0.000 1.153 352 P CA 1.509 64.623 63.100 0.024 0.000 0.858 352 P CB 0.172 31.977 31.700 0.176 0.000 0.789 353 S N -1.687 113.669 115.700 -0.574 0.000 2.423 353 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 353 S C 1.938 176.464 174.600 -0.124 0.000 1.014 353 S CA 1.247 58.934 58.200 -0.854 0.000 0.965 353 S CB -1.568 60.960 63.200 -1.119 0.000 0.785 353 S HN -0.031 nan 8.310 nan 0.000 0.495 354 V N 1.736 121.540 119.914 -0.184 0.000 2.407 354 V HA 0.029 4.149 4.120 -0.000 0.000 0.245 354 V C 2.425 178.380 176.094 -0.232 0.000 1.041 354 V CA 1.356 63.464 62.300 -0.320 0.000 1.040 354 V CB -0.605 31.010 31.823 -0.347 0.000 0.671 354 V HN 0.456 nan 8.190 nan 0.000 0.455 355 I N 0.578 121.066 120.570 -0.136 0.000 2.226 355 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 355 I C 2.678 178.766 176.117 -0.048 0.000 1.100 355 I CA 1.525 62.755 61.300 -0.117 0.000 1.374 355 I CB -0.519 37.448 38.000 -0.056 0.000 1.057 355 I HN 0.298 nan 8.210 nan 0.000 0.413 356 A N 0.830 123.667 122.820 0.029 0.000 1.908 356 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 356 A C 2.416 180.221 177.584 0.369 0.000 1.181 356 A CA 1.980 54.109 52.037 0.155 0.000 0.627 356 A CB -1.427 17.620 19.000 0.077 0.000 0.818 356 A HN 0.476 nan 8.150 nan 0.000 0.445 357 G N -0.562 108.422 108.800 0.307 0.000 2.421 357 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 357 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 357 G C 1.780 176.604 174.900 -0.127 0.000 1.171 357 G CA 1.524 46.627 45.100 0.005 0.000 0.775 357 G HN 0.810 nan 8.290 nan 0.000 0.543 358 A N 1.222 123.939 122.820 -0.171 0.000 1.877 358 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 358 A C 2.832 180.435 177.584 0.033 0.000 1.186 358 A CA 2.398 54.356 52.037 -0.131 0.000 0.620 358 A CB -0.874 18.007 19.000 -0.197 0.000 0.822 358 A HN 0.842 nan 8.150 nan 0.000 0.443 359 A N -1.424 121.432 122.820 0.061 0.000 1.933 359 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 359 A C 2.036 179.765 177.584 0.241 0.000 1.175 359 A CA 1.663 53.756 52.037 0.093 0.000 0.628 359 A CB -0.666 18.373 19.000 0.066 0.000 0.814 359 A HN 0.630 nan 8.150 nan 0.000 0.444 360 F N 0.057 120.154 119.950 0.245 0.000 2.113 360 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 360 F C 2.232 178.245 175.800 0.355 0.000 1.103 360 F CA 2.113 60.345 58.000 0.385 0.000 1.248 360 F CB -0.716 38.628 39.000 0.575 0.000 0.999 360 F HN 0.497 nan 8.300 nan 0.000 0.475 361 H N -0.293 118.928 119.070 0.252 0.000 2.321 361 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 361 H C 2.120 177.474 175.328 0.042 0.000 1.087 361 H CA 2.371 58.498 56.048 0.131 0.000 1.319 361 H CB -0.650 29.160 29.762 0.081 0.000 1.379 361 H HN 0.282 nan 8.280 nan 0.000 0.501 362 L N 0.418 121.620 121.223 -0.034 0.000 2.012 362 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 362 L C 2.565 179.429 176.870 -0.009 0.000 1.073 362 L CA 2.034 56.848 54.840 -0.043 0.000 0.748 362 L CB -1.326 40.762 42.059 0.049 0.000 0.891 362 L HN 0.471 nan 8.230 nan 0.000 0.431 363 A N -1.125 121.688 122.820 -0.011 0.000 1.877 363 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 363 A C 2.226 179.772 177.584 -0.064 0.000 1.186 363 A CA 1.813 53.850 52.037 -0.000 0.000 0.620 363 A CB -0.992 18.038 19.000 0.050 0.000 0.822 363 A HN 0.412 nan 8.150 nan 0.000 0.443 364 L N -1.639 119.469 121.223 -0.191 0.000 1.989 364 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 364 L C 2.319 179.124 176.870 -0.109 0.000 1.071 364 L CA 2.420 57.127 54.840 -0.222 0.000 0.749 364 L CB -1.017 40.822 42.059 -0.367 0.000 0.890 364 L HN 0.528 nan 8.230 nan 0.000 0.431 365 Y N 0.038 120.157 120.300 -0.302 0.000 2.145 365 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 365 Y C 2.535 178.363 175.900 -0.121 0.000 1.145 365 Y CA 2.402 60.354 58.100 -0.247 0.000 1.148 365 Y CB -0.789 37.436 38.460 -0.392 0.000 0.981 365 Y HN 0.249 nan 8.280 nan 0.000 0.507 366 T N -0.677 113.888 114.554 0.018 0.000 2.684 366 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 366 T C 2.024 176.694 174.700 -0.050 0.000 1.036 366 T CA 1.926 64.031 62.100 0.008 0.000 1.148 366 T CB -0.773 68.201 68.868 0.177 0.000 0.863 366 T HN 0.198 nan 8.240 nan 0.000 0.436 367 V N 1.438 121.328 119.914 -0.039 0.000 2.446 367 V HA -0.026 4.094 4.120 -0.000 0.000 0.244 367 V C 2.654 178.702 176.094 -0.078 0.000 1.039 367 V CA 1.868 64.140 62.300 -0.048 0.000 1.045 367 V CB -0.479 31.323 31.823 -0.034 0.000 0.681 367 V HN 0.732 nan 8.190 nan 0.000 0.459 368 T N -4.024 110.473 114.554 -0.095 0.000 3.040 368 T HA 0.379 4.729 4.350 -0.000 0.000 0.266 368 T C 1.498 176.131 174.700 -0.112 0.000 1.005 368 T CA 0.979 63.026 62.100 -0.089 0.000 0.906 368 T CB 0.981 69.811 68.868 -0.063 0.000 1.082 368 T HN 0.844 nan 8.240 nan 0.000 0.531 369 G N 1.392 110.077 108.800 -0.192 0.000 2.212 369 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.266 369 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.266 369 G C 0.000 174.865 174.900 -0.059 0.000 0.978 369 G CA 0.412 45.358 45.100 -0.257 0.000 0.632 369 G HN 0.707 nan 8.290 nan 0.000 0.537 370 Q N 0.197 119.996 119.800 -0.002 0.000 2.318 370 Q HA 0.657 4.997 4.340 -0.000 0.000 0.222 370 Q C 0.135 176.235 176.000 0.166 0.000 1.003 370 Q CA 0.198 56.047 55.803 0.075 0.000 0.936 370 Q CB 1.074 29.834 28.738 0.036 0.000 1.204 370 Q HN 0.294 nan 8.270 nan 0.000 0.524 371 S N -0.527 115.305 115.700 0.220 0.000 2.715 371 S HA 0.272 4.742 4.470 -0.000 0.000 0.307 371 S C -1.254 173.607 174.600 0.436 0.000 1.119 371 S CA -0.832 57.600 58.200 0.387 0.000 0.937 371 S CB 0.714 64.162 63.200 0.412 0.000 1.150 371 S HN 0.630 nan 8.310 nan 0.000 0.521 372 W N 5.591 127.167 121.300 0.460 0.000 2.603 372 W HA -0.012 4.648 4.660 -0.000 0.000 0.349 372 W C -2.450 174.173 176.519 0.173 0.000 1.291 372 W CA -0.757 56.751 57.345 0.272 0.000 1.277 372 W CB 0.042 29.544 29.460 0.069 0.000 1.292 372 W HN 0.327 nan 8.180 nan 0.000 0.578 373 P HA -0.126 nan 4.420 nan 0.000 0.268 373 P C 0.387 177.512 177.300 -0.291 0.000 1.205 373 P CA 0.504 63.510 63.100 -0.156 0.000 0.771 373 P CB 1.077 32.734 31.700 -0.071 0.000 0.858 374 E N 2.960 123.087 120.200 -0.122 0.000 2.070 374 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 374 E C 1.940 178.463 176.600 -0.127 0.000 1.004 374 E CA 2.459 58.803 56.400 -0.093 0.000 0.805 374 E CB -0.785 28.897 29.700 -0.030 0.000 0.744 374 E HN 0.528 nan 8.360 nan 0.000 0.451 375 S N -0.116 115.524 115.700 -0.101 0.000 2.383 375 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 375 S C 2.116 176.627 174.600 -0.149 0.000 1.030 375 S CA 1.339 59.515 58.200 -0.039 0.000 1.002 375 S CB -0.589 62.655 63.200 0.074 0.000 0.829 375 S HN 0.330 nan 8.310 nan 0.000 0.467 376 L N 0.458 121.434 121.223 -0.411 0.000 2.217 376 L HA 0.123 4.463 4.340 -0.000 0.000 0.211 376 L C 2.476 179.048 176.870 -0.496 0.000 1.107 376 L CA 0.743 55.155 54.840 -0.714 0.000 0.783 376 L CB -0.457 40.773 42.059 -1.383 0.000 0.919 376 L HN 0.319 nan 8.230 nan 0.000 0.442 377 I N -0.473 119.877 120.570 -0.366 0.000 2.252 377 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 377 I C 2.715 178.811 176.117 -0.035 0.000 1.102 377 I CA 1.239 62.528 61.300 -0.018 0.000 1.385 377 I CB -0.252 37.771 38.000 0.037 0.000 1.064 377 I HN 0.217 nan 8.210 nan 0.000 0.414 378 R N 0.674 121.127 120.500 -0.077 0.000 2.066 378 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 378 R C 2.350 178.599 176.300 -0.085 0.000 1.131 378 R CA 1.328 57.397 56.100 -0.051 0.000 0.955 378 R CB -0.326 29.956 30.300 -0.030 0.000 0.851 378 R HN 0.304 nan 8.270 nan 0.000 0.432 379 K N 0.553 120.857 120.400 -0.160 0.000 2.026 379 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 379 K C 1.990 178.421 176.600 -0.282 0.000 1.048 379 K CA 2.018 58.153 56.287 -0.255 0.000 0.929 379 K CB -0.017 32.203 32.500 -0.467 0.000 0.713 379 K HN 0.269 nan 8.250 nan 0.000 0.439 380 T N -3.988 110.410 114.554 -0.259 0.000 3.051 380 T HA 0.193 4.543 4.350 -0.000 0.000 0.255 380 T C 1.394 175.865 174.700 -0.383 0.000 1.085 380 T CA 0.687 62.621 62.100 -0.276 0.000 1.109 380 T CB 0.319 69.019 68.868 -0.280 0.000 0.921 380 T HN 0.434 nan 8.240 nan 0.000 0.488 381 G N 0.638 109.346 108.800 -0.154 0.000 2.179 381 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 381 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 381 G C -0.261 174.688 174.900 0.083 0.000 0.977 381 G CA 0.191 45.257 45.100 -0.058 0.000 0.641 381 G HN 0.594 nan 8.290 nan 0.000 0.533 382 Y N 1.766 122.156 120.300 0.149 0.000 2.308 382 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 382 Y C 1.183 177.196 175.900 0.188 0.000 1.111 382 Y CA -0.812 57.345 58.100 0.095 0.000 1.179 382 Y CB 1.250 39.703 38.460 -0.013 0.000 1.201 382 Y HN 0.310 nan 8.280 nan 0.000 0.483 383 T N -0.613 114.063 114.554 0.202 0.000 2.952 383 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 383 T C 0.812 175.468 174.700 -0.073 0.000 1.024 383 T CA -0.847 61.341 62.100 0.147 0.000 1.029 383 T CB 1.315 70.236 68.868 0.088 0.000 1.094 383 T HN 0.412 nan 8.240 nan 0.000 0.515 384 L N 0.605 121.797 121.223 -0.051 0.000 2.127 384 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 384 L C 2.517 179.247 176.870 -0.234 0.000 1.089 384 L CA 1.852 56.540 54.840 -0.254 0.000 0.757 384 L CB -1.289 40.665 42.059 -0.175 0.000 0.899 384 L HN 0.953 nan 8.230 nan 0.000 0.434 385 E N -0.584 119.541 120.200 -0.125 0.000 2.031 385 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 385 E C 2.367 178.892 176.600 -0.124 0.000 0.994 385 E CA 1.708 58.047 56.400 -0.102 0.000 0.800 385 E CB -0.324 29.347 29.700 -0.048 0.000 0.752 385 E HN 0.594 nan 8.360 nan 0.000 0.447 386 S N -0.113 115.516 115.700 -0.119 0.000 2.399 386 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 386 S C 1.995 176.444 174.600 -0.252 0.000 1.022 386 S CA 1.160 59.275 58.200 -0.141 0.000 0.983 386 S CB -0.509 62.640 63.200 -0.086 0.000 0.803 386 S HN 0.339 nan 8.310 nan 0.000 0.480 387 L N 0.956 121.970 121.223 -0.348 0.000 2.554 387 L HA 0.172 4.512 4.340 -0.000 0.000 0.226 387 L C 2.577 179.249 176.870 -0.330 0.000 1.137 387 L CA 0.529 55.105 54.840 -0.440 0.000 0.863 387 L CB -0.389 41.299 42.059 -0.618 0.000 0.985 387 L HN 0.348 nan 8.230 nan 0.000 0.451 388 K N 1.185 121.437 120.400 -0.246 0.000 2.034 388 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 388 K C -0.503 176.018 176.600 -0.131 0.000 1.051 388 K CA 1.879 58.062 56.287 -0.173 0.000 0.931 388 K CB -0.783 31.644 32.500 -0.123 0.000 0.715 388 K HN 0.121 nan 8.250 nan 0.000 0.446 389 P HA -0.205 nan 4.420 nan 0.000 0.214 389 P C 1.555 178.799 177.300 -0.094 0.000 1.163 389 P CA 1.324 64.407 63.100 -0.028 0.000 0.889 389 P CB -0.116 31.618 31.700 0.057 0.000 0.790 390 C N -1.303 117.779 119.300 -0.364 0.000 2.429 390 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 390 C C 2.497 177.307 174.990 -0.300 0.000 1.262 390 C CA 0.518 59.082 59.018 -0.757 0.000 1.733 390 C CB -2.016 25.103 27.740 -1.035 0.000 2.010 390 C HN 0.086 nan 8.230 nan 0.000 0.483 391 L N 0.892 121.982 121.223 -0.222 0.000 2.042 391 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 391 L C 2.451 179.326 176.870 0.009 0.000 1.076 391 L CA 2.090 56.869 54.840 -0.103 0.000 0.749 391 L CB -0.888 41.088 42.059 -0.138 0.000 0.893 391 L HN 0.280 nan 8.230 nan 0.000 0.432 392 M N -1.121 118.480 119.600 0.003 0.000 2.108 392 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 392 M C 1.948 178.307 176.300 0.098 0.000 1.066 392 M CA 1.490 56.831 55.300 0.068 0.000 1.107 392 M CB -1.387 31.234 32.600 0.035 0.000 1.356 392 M HN 0.237 nan 8.290 nan 0.000 0.406 393 D N 0.303 120.748 120.400 0.076 0.000 2.097 393 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 393 D C 2.113 178.546 176.300 0.221 0.000 0.984 393 D CA 0.937 55.002 54.000 0.109 0.000 0.826 393 D CB -0.306 40.544 40.800 0.084 0.000 0.973 393 D HN 0.175 nan 8.370 nan 0.000 0.460 394 L N 0.673 122.037 121.223 0.237 0.000 2.046 394 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 394 L C 2.246 179.273 176.870 0.262 0.000 1.077 394 L CA 1.759 56.734 54.840 0.224 0.000 0.747 394 L CB -0.699 41.399 42.059 0.065 0.000 0.896 394 L HN 0.215 nan 8.230 nan 0.000 0.432 395 H N -1.834 117.318 119.070 0.136 0.000 2.352 395 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 395 H C 2.175 177.601 175.328 0.163 0.000 1.097 395 H CA 1.459 57.609 56.048 0.170 0.000 1.311 395 H CB 0.416 30.242 29.762 0.106 0.000 1.377 395 H HN 0.339 nan 8.280 nan 0.000 0.504 396 Q N 0.025 119.888 119.800 0.106 0.000 2.084 396 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 396 Q C 2.376 178.435 176.000 0.099 0.000 0.978 396 Q CA 2.209 58.018 55.803 0.009 0.000 0.844 396 Q CB -0.357 28.395 28.738 0.022 0.000 0.898 396 Q HN 0.397 nan 8.270 nan 0.000 0.426 397 T N -0.105 114.558 114.554 0.182 0.000 2.788 397 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 397 T C 1.241 176.074 174.700 0.222 0.000 1.044 397 T CA 1.316 63.537 62.100 0.200 0.000 1.139 397 T CB -0.461 68.552 68.868 0.242 0.000 0.867 397 T HN 0.317 nan 8.240 nan 0.000 0.454 398 Y N 1.853 122.206 120.300 0.089 0.000 2.163 398 Y HA 0.002 4.552 4.550 -0.000 0.000 0.288 398 Y C 2.031 178.004 175.900 0.122 0.000 1.136 398 Y CA 0.633 58.804 58.100 0.119 0.000 1.147 398 Y CB -0.938 37.634 38.460 0.187 0.000 0.987 398 Y HN 0.170 nan 8.280 nan 0.000 0.509 399 L N -0.071 121.220 121.223 0.114 0.000 2.012 399 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 399 L C 2.119 179.008 176.870 0.031 0.000 1.073 399 L CA 1.943 56.760 54.840 -0.040 0.000 0.748 399 L CB -0.487 41.487 42.059 -0.141 0.000 0.891 399 L HN 0.043 nan 8.230 nan 0.000 0.431 400 K N -0.191 120.254 120.400 0.075 0.000 2.444 400 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 400 K C 2.007 178.697 176.600 0.149 0.000 1.024 400 K CA 0.448 56.789 56.287 0.090 0.000 1.077 400 K CB 0.085 32.632 32.500 0.078 0.000 0.833 400 K HN 0.207 nan 8.250 nan 0.000 0.517 401 A N 2.562 125.495 122.820 0.190 0.000 1.958 401 A HA -0.141 4.179 4.320 -0.000 0.000 0.221 401 A C -0.543 177.165 177.584 0.206 0.000 1.178 401 A CA 1.423 53.589 52.037 0.214 0.000 0.642 401 A CB -1.232 17.943 19.000 0.292 0.000 0.816 401 A HN 0.176 nan 8.150 nan 0.000 0.453 402 P HA -0.115 nan 4.420 nan 0.000 0.221 402 P C 0.868 178.242 177.300 0.123 0.000 1.150 402 P CA 1.227 64.412 63.100 0.141 0.000 0.800 402 P CB -0.038 31.726 31.700 0.106 0.000 0.787 403 Q N -2.270 117.601 119.800 0.118 0.000 2.220 403 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 403 Q C 0.476 176.537 176.000 0.102 0.000 0.865 403 Q CA -0.194 55.663 55.803 0.089 0.000 0.960 403 Q CB -0.217 28.553 28.738 0.053 0.000 1.097 403 Q HN 0.352 nan 8.270 nan 0.000 0.493 404 H N 0.796 119.901 119.070 0.059 0.000 2.732 404 H HA 0.234 4.790 4.556 -0.000 0.000 0.351 404 H C 0.754 176.113 175.328 0.052 0.000 1.090 404 H CA 0.591 56.671 56.048 0.054 0.000 1.431 404 H CB 1.394 31.192 29.762 0.060 0.000 1.447 404 H HN 0.202 nan 8.280 nan 0.000 0.582 405 A N 4.596 127.418 122.820 0.003 0.000 1.978 405 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 405 A C 0.907 178.644 177.584 0.255 0.000 1.170 405 A CA 1.045 53.141 52.037 0.098 0.000 0.636 405 A CB -0.060 18.932 19.000 -0.014 0.000 0.810 405 A HN 0.673 nan 8.150 nan 0.000 0.448 406 Q N -0.400 119.726 119.800 0.542 0.000 2.257 406 Q HA 0.456 4.796 4.340 -0.000 0.000 0.255 406 Q C 0.201 176.293 176.000 0.154 0.000 0.920 406 Q CA 0.003 55.962 55.803 0.261 0.000 0.927 406 Q CB 1.412 30.249 28.738 0.164 0.000 1.229 406 Q HN 0.357 nan 8.270 nan 0.000 0.433 407 Q N 0.522 120.395 119.800 0.121 0.000 2.164 407 Q HA 0.196 4.536 4.340 -0.000 0.000 0.226 407 Q C 0.772 176.837 176.000 0.107 0.000 0.813 407 Q CA 0.059 55.929 55.803 0.112 0.000 0.978 407 Q CB 0.869 29.678 28.738 0.118 0.000 1.149 407 Q HN 0.564 nan 8.270 nan 0.000 0.489 408 S N 1.224 116.981 115.700 0.095 0.000 2.387 408 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 408 S C 1.915 176.589 174.600 0.123 0.000 1.035 408 S CA 1.107 59.366 58.200 0.098 0.000 1.014 408 S CB -0.089 63.162 63.200 0.085 0.000 0.836 408 S HN 0.355 nan 8.310 nan 0.000 0.466 409 I N 0.845 121.486 120.570 0.118 0.000 2.252 409 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 409 I C 2.666 179.017 176.117 0.390 0.000 1.102 409 I CA 1.093 62.514 61.300 0.201 0.000 1.385 409 I CB -0.305 37.706 38.000 0.019 0.000 1.064 409 I HN 0.176 nan 8.210 nan 0.000 0.414 410 R N 0.530 121.240 120.500 0.351 0.000 2.081 410 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 410 R C 2.250 178.678 176.300 0.213 0.000 1.131 410 R CA 1.122 57.438 56.100 0.361 0.000 0.960 410 R CB -0.249 30.215 30.300 0.272 0.000 0.856 410 R HN 0.323 nan 8.270 nan 0.000 0.436 411 E N 0.922 121.225 120.200 0.170 0.000 2.058 411 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 411 E C 1.800 178.472 176.600 0.120 0.000 0.997 411 E CA 1.143 57.615 56.400 0.120 0.000 0.801 411 E CB -0.175 29.585 29.700 0.099 0.000 0.746 411 E HN 0.289 nan 8.360 nan 0.000 0.450 412 K N -0.028 120.463 120.400 0.151 0.000 2.057 412 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 412 K C 1.372 177.995 176.600 0.038 0.000 1.049 412 K CA 1.147 57.496 56.287 0.103 0.000 0.931 412 K CB -0.174 32.393 32.500 0.112 0.000 0.714 412 K HN 0.101 nan 8.250 nan 0.000 0.440 413 Y N 1.205 121.517 120.300 0.020 0.000 2.470 413 Y HA 0.057 4.607 4.550 -0.000 0.000 0.302 413 Y C 0.921 176.796 175.900 -0.041 0.000 1.194 413 Y CA 0.381 58.445 58.100 -0.061 0.000 1.271 413 Y CB 0.240 38.573 38.460 -0.212 0.000 1.092 413 Y HN 0.160 nan 8.280 nan 0.000 0.513 414 K N -1.644 118.808 120.400 0.086 0.000 2.399 414 K HA 0.156 4.476 4.320 -0.000 0.000 0.204 414 K C -0.023 176.602 176.600 0.042 0.000 1.023 414 K CA -0.221 56.094 56.287 0.047 0.000 1.127 414 K CB 0.169 32.691 32.500 0.037 0.000 0.856 414 K HN 0.010 nan 8.250 nan 0.000 0.514 415 N N 0.677 119.411 118.700 0.057 0.000 2.424 415 N HA 0.075 4.815 4.740 -0.000 0.000 0.257 415 N C 0.460 175.935 175.510 -0.058 0.000 1.250 415 N CA 0.033 53.084 53.050 0.002 0.000 0.946 415 N CB 1.190 39.677 38.487 -0.001 0.000 1.175 415 N HN 0.010 nan 8.380 nan 0.000 0.477 416 S N 0.621 116.258 115.700 -0.105 0.000 2.356 416 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 416 S C 1.607 176.021 174.600 -0.310 0.000 1.032 416 S CA 0.996 59.110 58.200 -0.144 0.000 1.005 416 S CB -0.271 62.861 63.200 -0.113 0.000 0.867 416 S HN 0.599 nan 8.310 nan 0.000 0.449 417 K N 0.023 120.193 120.400 -0.383 0.000 2.173 417 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 417 K C 0.641 176.727 176.600 -0.856 0.000 1.046 417 K CA 1.395 57.316 56.287 -0.610 0.000 0.929 417 K CB -0.143 31.942 32.500 -0.692 0.000 0.720 417 K HN 0.412 nan 8.250 nan 0.000 0.453 418 Y N -0.249 119.822 120.300 -0.382 0.000 2.555 418 Y HA 0.160 4.710 4.550 -0.000 0.000 0.259 418 Y C -0.240 175.563 175.900 -0.162 0.000 1.179 418 Y CA -0.277 57.655 58.100 -0.280 0.000 1.230 418 Y CB 0.153 38.471 38.460 -0.237 0.000 1.146 418 Y HN 0.154 nan 8.280 nan 0.000 0.526 419 H N -1.639 117.470 119.070 0.066 0.000 2.899 419 H HA -0.185 4.371 4.556 -0.000 0.000 0.282 419 H C 1.697 177.054 175.328 0.049 0.000 1.198 419 H CA 0.688 56.762 56.048 0.044 0.000 1.140 419 H CB -1.713 28.076 29.762 0.045 0.000 1.317 419 H HN 0.560 nan 8.280 nan 0.000 0.375 420 G N 0.208 109.069 108.800 0.102 0.000 2.361 420 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.294 420 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.294 420 G C 1.338 176.261 174.900 0.039 0.000 1.004 420 G CA 1.685 46.823 45.100 0.064 0.000 0.870 420 G HN 1.032 nan 8.290 nan 0.000 0.510 421 V N -1.693 118.261 119.914 0.066 0.000 2.688 421 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 421 V C 2.656 178.611 176.094 -0.233 0.000 1.084 421 V CA 2.610 64.903 62.300 -0.012 0.000 1.103 421 V CB -0.773 31.087 31.823 0.062 0.000 0.688 421 V HN 1.148 nan 8.190 nan 0.000 0.480 422 S N 0.261 115.704 115.700 -0.429 0.000 2.507 422 S HA 0.077 4.547 4.470 -0.000 0.000 0.235 422 S C 1.710 176.196 174.600 -0.191 0.000 0.988 422 S CA 1.407 59.176 58.200 -0.718 0.000 0.944 422 S CB -0.620 62.186 63.200 -0.657 0.000 0.762 422 S HN 0.632 nan 8.310 nan 0.000 0.526 423 L N 0.396 121.571 121.223 -0.079 0.000 2.446 423 L HA 0.326 4.666 4.340 -0.000 0.000 0.219 423 L C 0.622 177.507 176.870 0.026 0.000 1.116 423 L CA -0.052 54.786 54.840 -0.002 0.000 0.844 423 L CB -0.295 41.768 42.059 0.007 0.000 0.970 423 L HN 0.250 nan 8.230 nan 0.000 0.457 424 L N 0.598 121.845 121.223 0.040 0.000 2.483 424 L HA -0.033 4.307 4.340 -0.000 0.000 0.276 424 L C 0.307 177.222 176.870 0.076 0.000 1.213 424 L CA 0.332 55.215 54.840 0.070 0.000 0.843 424 L CB 0.050 42.174 42.059 0.109 0.000 1.107 424 L HN 0.206 nan 8.230 nan 0.000 0.487 425 N N 3.564 122.277 118.700 0.021 0.000 2.444 425 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 425 N C -2.287 173.151 175.510 -0.120 0.000 1.069 425 N CA -1.314 51.706 53.050 -0.050 0.000 0.965 425 N CB 0.852 39.318 38.487 -0.035 0.000 1.092 425 N HN 0.411 nan 8.380 nan 0.000 0.476 426 P HA 0.152 nan 4.420 nan 0.000 0.275 426 P C -2.591 174.648 177.300 -0.101 0.000 1.227 426 P CA -1.058 61.746 63.100 -0.493 0.000 0.781 426 P CB 0.262 31.265 31.700 -1.163 0.000 0.906 427 P HA -0.007 nan 4.420 nan 0.000 0.268 427 P C 0.807 178.218 177.300 0.186 0.000 1.208 427 P CA 0.155 63.308 63.100 0.088 0.000 0.777 427 P CB 1.106 32.890 31.700 0.140 0.000 0.875 428 E N 0.450 120.729 120.200 0.132 0.000 2.152 428 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 428 E C 0.141 176.877 176.600 0.225 0.000 0.983 428 E CA 0.778 57.258 56.400 0.134 0.000 0.818 428 E CB 0.317 30.058 29.700 0.069 0.000 0.758 428 E HN 0.480 nan 8.360 nan 0.000 0.467 429 T N -1.020 113.668 114.554 0.223 0.000 2.909 429 T HA 0.342 4.692 4.350 -0.000 0.000 0.299 429 T C 0.425 175.214 174.700 0.149 0.000 1.073 429 T CA -0.742 61.490 62.100 0.219 0.000 0.999 429 T CB 1.413 70.363 68.868 0.136 0.000 1.098 429 T HN 0.077 nan 8.240 nan 0.000 0.477 430 L N 3.032 124.275 121.223 0.034 0.000 2.477 430 L HA 0.262 4.602 4.340 -0.000 0.000 0.220 430 L C 1.178 177.960 176.870 -0.146 0.000 1.106 430 L CA 0.398 55.136 54.840 -0.169 0.000 0.851 430 L CB -0.365 41.557 42.059 -0.229 0.000 0.994 430 L HN 0.932 nan 8.230 nan 0.000 0.462 431 N N 0.622 119.318 118.700 -0.007 0.000 2.727 431 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 431 N C -0.306 175.183 175.510 -0.035 0.000 1.048 431 N CA 0.315 53.374 53.050 0.014 0.000 0.714 431 N CB -1.102 37.438 38.487 0.088 0.000 0.959 431 N HN 0.237 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.188 121.223 -0.058 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 432 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502