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 2c5o_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 0.000 176.050 176.094 -0.074 0.000 1.182 175 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 175 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 176 P HA 0.183 nan 4.420 nan 0.000 0.267 176 P C 0.021 177.191 177.300 -0.216 0.000 1.195 176 P CA 0.335 63.395 63.100 -0.066 0.000 0.773 176 P CB 0.530 32.355 31.700 0.209 0.000 0.837 177 D N 0.077 120.149 120.400 -0.546 0.000 2.403 177 D HA -0.086 4.553 4.640 -0.001 0.000 0.227 177 D C 0.495 176.499 176.300 -0.493 0.000 0.995 177 D CA 1.174 54.854 54.000 -0.533 0.000 0.928 177 D CB -0.561 39.877 40.800 -0.602 0.000 0.887 177 D HN 0.526 nan 8.370 nan 0.000 0.529 178 Y N -3.211 117.135 120.300 0.076 0.000 2.672 178 Y HA 0.274 4.823 4.550 -0.001 0.000 0.252 178 Y C 1.622 177.603 175.900 0.134 0.000 1.132 178 Y CA -0.704 57.445 58.100 0.082 0.000 1.228 178 Y CB -0.748 37.742 38.460 0.050 0.000 1.310 178 Y HN -0.090 nan 8.280 nan 0.000 0.549 179 H N 1.808 120.991 119.070 0.188 0.000 2.289 179 H HA -0.187 4.368 4.556 -0.001 0.000 0.294 179 H C 1.920 177.350 175.328 0.171 0.000 1.095 179 H CA 2.604 58.746 56.048 0.156 0.000 1.256 179 H CB 0.230 30.049 29.762 0.094 0.000 1.359 179 H HN 0.495 nan 8.280 nan 0.000 0.487 180 E N -0.530 119.745 120.200 0.125 0.000 2.031 180 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 180 E C 1.957 178.636 176.600 0.132 0.000 0.994 180 E CA 1.272 57.717 56.400 0.074 0.000 0.800 180 E CB 0.016 29.763 29.700 0.078 0.000 0.752 180 E HN 0.580 nan 8.360 nan 0.000 0.447 181 D N 0.397 120.888 120.400 0.152 0.000 2.123 181 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 181 D C 2.062 178.466 176.300 0.172 0.000 0.992 181 D CA 0.940 55.032 54.000 0.153 0.000 0.833 181 D CB -0.220 40.674 40.800 0.157 0.000 0.954 181 D HN 0.244 nan 8.370 nan 0.000 0.455 182 I N 0.577 121.255 120.570 0.180 0.000 2.252 182 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 182 I C 2.526 178.733 176.117 0.150 0.000 1.102 182 I CA 0.931 62.332 61.300 0.169 0.000 1.385 182 I CB -0.291 37.793 38.000 0.141 0.000 1.064 182 I HN 0.148 nan 8.210 nan 0.000 0.414 183 H N 0.777 119.863 119.070 0.027 0.000 2.353 183 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 183 H C 2.082 177.471 175.328 0.102 0.000 1.090 183 H CA 2.056 58.120 56.048 0.026 0.000 1.327 183 H CB 0.100 29.835 29.762 -0.044 0.000 1.383 183 H HN 0.211 nan 8.280 nan 0.000 0.508 184 T N 0.453 115.078 114.554 0.119 0.000 2.777 184 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 184 T C 1.702 176.443 174.700 0.069 0.000 1.040 184 T CA 1.373 63.516 62.100 0.071 0.000 1.141 184 T CB -0.581 68.363 68.868 0.126 0.000 0.868 184 T HN 0.408 nan 8.240 nan 0.000 0.444 185 Y N 1.841 122.136 120.300 -0.009 0.000 2.163 185 Y HA 0.012 4.561 4.550 -0.002 0.000 0.288 185 Y C 1.978 177.862 175.900 -0.026 0.000 1.136 185 Y CA 0.871 58.965 58.100 -0.009 0.000 1.147 185 Y CB -0.619 37.840 38.460 -0.002 0.000 0.987 185 Y HN 0.108 nan 8.280 nan 0.000 0.509 186 L N -0.176 120.963 121.223 -0.139 0.000 2.081 186 L HA -0.283 4.056 4.340 -0.001 0.000 0.212 186 L C 2.623 179.469 176.870 -0.040 0.000 1.080 186 L CA 1.361 56.058 54.840 -0.238 0.000 0.754 186 L CB -0.584 41.221 42.059 -0.423 0.000 0.893 186 L HN 0.168 nan 8.230 nan 0.000 0.433 187 R N -0.029 120.469 120.500 -0.004 0.000 2.096 187 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 187 R C 2.043 178.330 176.300 -0.021 0.000 1.127 187 R CA 1.130 57.248 56.100 0.030 0.000 0.968 187 R CB -0.382 29.866 30.300 -0.088 0.000 0.861 187 R HN 0.513 nan 8.270 nan 0.000 0.440 188 E N -0.150 119.997 120.200 -0.087 0.000 2.047 188 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 188 E C 1.759 178.273 176.600 -0.143 0.000 0.987 188 E CA 0.837 57.179 56.400 -0.097 0.000 0.799 188 E CB 0.146 29.790 29.700 -0.093 0.000 0.752 188 E HN 0.035 nan 8.360 nan 0.000 0.449 189 M N 0.857 120.290 119.600 -0.279 0.000 2.229 189 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 189 M C 2.003 178.243 176.300 -0.099 0.000 1.063 189 M CA 1.390 56.537 55.300 -0.256 0.000 1.114 189 M CB -0.892 31.455 32.600 -0.421 0.000 1.387 189 M HN 0.216 nan 8.290 nan 0.000 0.420 190 E N -0.413 119.771 120.200 -0.027 0.000 2.152 190 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 190 E C 1.849 178.465 176.600 0.026 0.000 0.983 190 E CA 1.138 57.566 56.400 0.046 0.000 0.818 190 E CB -0.566 29.232 29.700 0.163 0.000 0.758 190 E HN 0.225 nan 8.360 nan 0.000 0.467 191 V N 1.781 121.701 119.914 0.010 0.000 2.332 191 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 191 V C 2.248 178.343 176.094 0.001 0.000 1.055 191 V CA 2.436 64.741 62.300 0.008 0.000 1.038 191 V CB -0.488 31.338 31.823 0.006 0.000 0.651 191 V HN 0.277 nan 8.190 nan 0.000 0.450 192 K N -0.971 119.421 120.400 -0.013 0.000 2.155 192 K HA -0.069 4.251 4.320 -0.001 0.000 0.203 192 K C 1.678 178.275 176.600 -0.005 0.000 1.052 192 K CA 1.351 57.631 56.287 -0.012 0.000 0.948 192 K CB -0.279 32.208 32.500 -0.022 0.000 0.728 192 K HN 0.406 nan 8.250 nan 0.000 0.448 193 C N 1.916 121.214 119.300 -0.003 0.000 2.480 193 C HA 0.164 4.623 4.460 -0.001 0.000 0.317 193 C C 0.603 175.610 174.990 0.027 0.000 1.300 193 C CA -0.784 58.241 59.018 0.011 0.000 1.706 193 C CB -1.372 26.375 27.740 0.011 0.000 1.840 193 C HN 0.241 nan 8.230 nan 0.000 0.596 194 K N 2.289 122.704 120.400 0.025 0.000 2.322 194 K HA 0.240 4.560 4.320 -0.001 0.000 0.283 194 K C -2.188 174.434 176.600 0.038 0.000 1.042 194 K CA -0.918 55.390 56.287 0.036 0.000 0.958 194 K CB 0.710 33.228 32.500 0.030 0.000 0.984 194 K HN 0.112 nan 8.250 nan 0.000 0.473 195 P HA 0.098 nan 4.420 nan 0.000 0.273 195 P C -1.151 176.202 177.300 0.087 0.000 1.250 195 P CA -0.379 62.762 63.100 0.068 0.000 0.793 195 P CB 0.454 32.230 31.700 0.126 0.000 1.011 196 K N 0.253 120.721 120.400 0.112 0.000 2.312 196 K HA 0.094 4.413 4.320 -0.001 0.000 0.287 196 K C 1.178 177.880 176.600 0.171 0.000 1.062 196 K CA -0.106 56.252 56.287 0.119 0.000 0.934 196 K CB 0.193 32.760 32.500 0.110 0.000 1.027 196 K HN 0.232 nan 8.250 nan 0.000 0.478 197 V N 2.012 121.965 119.914 0.064 0.000 2.626 197 V HA -0.055 4.064 4.120 -0.001 0.000 0.252 197 V C 1.312 177.378 176.094 -0.046 0.000 1.067 197 V CA 2.198 64.499 62.300 0.002 0.000 1.081 197 V CB -0.581 31.209 31.823 -0.056 0.000 0.686 197 V HN 0.768 nan 8.190 nan 0.000 0.468 198 G N -0.667 108.128 108.800 -0.009 0.000 2.920 198 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.208 198 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.208 198 G C 1.178 176.049 174.900 -0.047 0.000 1.159 198 G CA 0.606 45.681 45.100 -0.041 0.000 0.784 198 G HN 0.891 nan 8.290 nan 0.000 0.535 199 Y N -0.818 119.472 120.300 -0.017 0.000 2.373 199 Y HA 0.138 4.687 4.550 -0.001 0.000 0.293 199 Y C 2.235 178.132 175.900 -0.006 0.000 1.129 199 Y CA 0.939 59.032 58.100 -0.012 0.000 1.226 199 Y CB -0.289 38.167 38.460 -0.006 0.000 1.000 199 Y HN 0.143 nan 8.280 nan 0.000 0.549 200 M N 2.178 121.466 119.600 -0.521 0.000 2.319 200 M HA -0.076 4.403 4.480 -0.001 0.000 0.265 200 M C 2.143 178.389 176.300 -0.089 0.000 1.068 200 M CA 1.636 56.743 55.300 -0.322 0.000 1.118 200 M CB -0.595 31.765 32.600 -0.400 0.000 1.395 200 M HN 0.460 nan 8.290 nan 0.000 0.435 201 K N -0.549 119.795 120.400 -0.092 0.000 2.366 201 K HA -0.115 4.205 4.320 -0.001 0.000 0.198 201 K C 1.153 177.750 176.600 -0.005 0.000 1.044 201 K CA 1.035 57.296 56.287 -0.044 0.000 0.973 201 K CB -0.256 32.212 32.500 -0.054 0.000 0.767 201 K HN 0.365 nan 8.250 nan 0.000 0.475 202 K N 0.845 121.259 120.400 0.024 0.000 2.426 202 K HA 0.066 4.386 4.320 -0.001 0.000 0.193 202 K C 0.206 176.840 176.600 0.057 0.000 1.028 202 K CA 0.132 56.444 56.287 0.040 0.000 1.047 202 K CB 0.315 32.844 32.500 0.049 0.000 0.821 202 K HN 0.165 nan 8.250 nan 0.000 0.513 203 Q N 1.824 121.672 119.800 0.081 0.000 2.344 203 Q HA 0.071 4.410 4.340 -0.001 0.000 0.253 203 Q C -1.795 174.234 176.000 0.048 0.000 1.050 203 Q CA -1.300 54.553 55.803 0.084 0.000 0.912 203 Q CB 1.017 29.840 28.738 0.141 0.000 1.258 203 Q HN 0.083 nan 8.270 nan 0.000 0.443 204 P HA -0.108 nan 4.420 nan 0.000 0.221 204 P C 0.433 177.747 177.300 0.024 0.000 1.150 204 P CA 1.038 64.151 63.100 0.023 0.000 0.800 204 P CB 0.569 32.280 31.700 0.018 0.000 0.787 205 D N -0.707 119.713 120.400 0.034 0.000 2.407 205 D HA 0.140 4.779 4.640 -0.001 0.000 0.208 205 D C 0.892 177.214 176.300 0.038 0.000 1.083 205 D CA -0.108 53.911 54.000 0.032 0.000 0.844 205 D CB 0.251 41.071 40.800 0.033 0.000 0.967 205 D HN 0.215 nan 8.370 nan 0.000 0.506 206 I N -4.282 116.318 120.570 0.050 0.000 3.206 206 I HA 0.673 4.842 4.170 -0.001 0.000 0.313 206 I C -0.494 175.651 176.117 0.046 0.000 1.103 206 I CA -0.704 60.630 61.300 0.056 0.000 0.985 206 I CB 2.484 40.535 38.000 0.086 0.000 1.240 206 I HN -0.381 nan 8.210 nan 0.000 0.464 207 T N 0.469 115.048 114.554 0.042 0.000 2.894 207 T HA 0.306 4.655 4.350 -0.001 0.000 0.309 207 T C 0.301 175.011 174.700 0.016 0.000 1.208 207 T CA -0.475 61.635 62.100 0.016 0.000 1.016 207 T CB 1.867 70.743 68.868 0.013 0.000 1.192 207 T HN 0.810 nan 8.240 nan 0.000 0.491 208 N N 0.504 119.196 118.700 -0.012 0.000 2.137 208 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 208 N C 2.037 177.565 175.510 0.030 0.000 1.017 208 N CA 1.458 54.504 53.050 -0.007 0.000 0.859 208 N CB 0.079 38.547 38.487 -0.031 0.000 1.002 208 N HN 0.429 nan 8.380 nan 0.000 0.428 209 S N 0.376 116.089 115.700 0.022 0.000 2.383 209 S HA -0.083 4.387 4.470 -0.001 0.000 0.227 209 S C 1.847 176.477 174.600 0.049 0.000 1.026 209 S CA 0.960 59.179 58.200 0.032 0.000 0.981 209 S CB -0.063 63.143 63.200 0.010 0.000 0.818 209 S HN 0.216 nan 8.310 nan 0.000 0.472 210 M N 0.659 120.287 119.600 0.046 0.000 2.156 210 M HA 0.049 4.528 4.480 -0.001 0.000 0.264 210 M C 2.442 178.790 176.300 0.079 0.000 1.067 210 M CA 1.223 56.556 55.300 0.055 0.000 1.131 210 M CB -0.385 32.244 32.600 0.048 0.000 1.368 210 M HN 0.266 nan 8.290 nan 0.000 0.416 211 R N 0.778 121.331 120.500 0.088 0.000 2.133 211 R HA -0.203 4.136 4.340 -0.001 0.000 0.247 211 R C 2.069 178.438 176.300 0.115 0.000 1.151 211 R CA 1.885 58.052 56.100 0.111 0.000 0.971 211 R CB -0.281 30.089 30.300 0.117 0.000 0.866 211 R HN 0.407 nan 8.270 nan 0.000 0.447 212 A N 0.786 123.672 122.820 0.110 0.000 1.898 212 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 212 A C 2.139 179.808 177.584 0.142 0.000 1.181 212 A CA 1.210 53.326 52.037 0.133 0.000 0.620 212 A CB -0.361 18.737 19.000 0.163 0.000 0.819 212 A HN 0.348 nan 8.150 nan 0.000 0.442 213 I N -0.815 119.833 120.570 0.129 0.000 2.315 213 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 213 I C 2.436 178.662 176.117 0.181 0.000 1.117 213 I CA 1.111 62.492 61.300 0.135 0.000 1.404 213 I CB -0.249 37.803 38.000 0.086 0.000 1.071 213 I HN 0.399 nan 8.210 nan 0.000 0.419 214 L N 0.477 121.802 121.223 0.170 0.000 2.027 214 L HA -0.134 4.205 4.340 -0.001 0.000 0.206 214 L C 2.401 179.453 176.870 0.303 0.000 1.074 214 L CA 1.753 56.743 54.840 0.250 0.000 0.745 214 L CB -0.414 41.755 42.059 0.184 0.000 0.898 214 L HN -0.059 nan 8.230 nan 0.000 0.433 215 V N -0.037 119.988 119.914 0.186 0.000 2.343 215 V HA -0.327 3.792 4.120 -0.001 0.000 0.247 215 V C 2.296 178.455 176.094 0.108 0.000 1.051 215 V CA 2.076 64.447 62.300 0.119 0.000 1.036 215 V CB -0.799 31.061 31.823 0.062 0.000 0.654 215 V HN 0.598 nan 8.190 nan 0.000 0.451 216 D N -1.250 119.232 120.400 0.136 0.000 2.104 216 D HA -0.287 4.352 4.640 -0.001 0.000 0.194 216 D C 1.889 178.295 176.300 0.177 0.000 0.994 216 D CA 1.748 55.827 54.000 0.132 0.000 0.830 216 D CB -0.254 40.636 40.800 0.150 0.000 0.959 216 D HN 0.539 nan 8.370 nan 0.000 0.452 217 W N 0.909 122.243 121.300 0.055 0.000 2.325 217 W HA -0.171 4.488 4.660 -0.002 0.000 0.299 217 W C 1.662 178.220 176.519 0.065 0.000 1.215 217 W CA 1.351 58.732 57.345 0.060 0.000 1.244 217 W CB -0.394 29.102 29.460 0.059 0.000 1.140 217 W HN 0.071 nan 8.180 nan 0.000 0.523 218 L N -0.413 120.744 121.223 -0.111 0.000 2.141 218 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 218 L C 2.349 179.095 176.870 -0.207 0.000 1.094 218 L CA 0.997 55.644 54.840 -0.321 0.000 0.763 218 L CB -1.144 40.848 42.059 -0.112 0.000 0.908 218 L HN -0.147 nan 8.230 nan 0.000 0.437 219 V N 0.024 119.886 119.914 -0.086 0.000 2.332 219 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 219 V C 2.430 178.491 176.094 -0.055 0.000 1.055 219 V CA 1.908 64.186 62.300 -0.038 0.000 1.038 219 V CB -0.457 31.375 31.823 0.016 0.000 0.651 219 V HN 0.495 nan 8.190 nan 0.000 0.450 220 E N -0.297 119.853 120.200 -0.084 0.000 2.072 220 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 220 E C 2.282 178.818 176.600 -0.107 0.000 0.985 220 E CA 1.380 57.742 56.400 -0.064 0.000 0.801 220 E CB -0.237 29.454 29.700 -0.015 0.000 0.750 220 E HN 0.488 nan 8.360 nan 0.000 0.452 221 V N 1.184 120.936 119.914 -0.270 0.000 2.332 221 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 221 V C 2.405 178.482 176.094 -0.029 0.000 1.055 221 V CA 2.039 64.217 62.300 -0.203 0.000 1.038 221 V CB -0.992 30.524 31.823 -0.511 0.000 0.651 221 V HN 0.383 nan 8.190 nan 0.000 0.450 222 G N -0.612 108.153 108.800 -0.058 0.000 2.418 222 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 222 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 222 G C 1.479 176.406 174.900 0.045 0.000 1.158 222 G CA 0.574 45.684 45.100 0.017 0.000 0.771 222 G HN 0.465 nan 8.290 nan 0.000 0.545 223 E N 0.591 120.804 120.200 0.022 0.000 2.031 223 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 223 E C 2.342 178.938 176.600 -0.006 0.000 0.994 223 E CA 1.352 57.763 56.400 0.017 0.000 0.800 223 E CB -0.378 29.330 29.700 0.013 0.000 0.752 223 E HN 0.529 nan 8.360 nan 0.000 0.447 224 E N -0.004 120.185 120.200 -0.019 0.000 2.077 224 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 224 E C 1.271 177.723 176.600 -0.247 0.000 0.989 224 E CA 1.111 57.439 56.400 -0.121 0.000 0.800 224 E CB -0.280 29.354 29.700 -0.110 0.000 0.746 224 E HN 0.312 nan 8.360 nan 0.000 0.452 225 Y N 0.601 120.864 120.300 -0.062 0.000 2.461 225 Y HA 0.292 4.841 4.550 -0.002 0.000 0.277 225 Y C -0.007 175.879 175.900 -0.023 0.000 1.182 225 Y CA 0.151 58.218 58.100 -0.055 0.000 1.276 225 Y CB 0.256 38.657 38.460 -0.099 0.000 1.087 225 Y HN -0.131 nan 8.280 nan 0.000 0.519 226 K N 0.644 121.089 120.400 0.075 0.000 3.150 226 K HA -0.206 4.113 4.320 -0.001 0.000 0.267 226 K C -0.711 175.940 176.600 0.085 0.000 1.028 226 K CA 0.282 56.603 56.287 0.057 0.000 0.753 226 K CB -1.985 30.535 32.500 0.032 0.000 1.288 226 K HN 0.375 nan 8.250 nan 0.000 0.473 227 L N 1.163 122.444 121.223 0.097 0.000 2.418 227 L HA 0.151 4.490 4.340 -0.001 0.000 0.265 227 L C 1.338 178.262 176.870 0.089 0.000 1.143 227 L CA -0.693 54.205 54.840 0.096 0.000 0.809 227 L CB 0.488 42.604 42.059 0.095 0.000 1.124 227 L HN 0.096 nan 8.230 nan 0.000 0.456 228 Q N 1.197 121.050 119.800 0.089 0.000 2.421 228 Q HA 0.032 4.371 4.340 -0.001 0.000 0.255 228 Q C 0.607 176.676 176.000 0.115 0.000 1.013 228 Q CA -0.102 55.758 55.803 0.095 0.000 0.895 228 Q CB 0.401 29.186 28.738 0.079 0.000 1.271 228 Q HN 0.460 nan 8.270 nan 0.000 0.460 229 N N 1.440 120.225 118.700 0.141 0.000 2.205 229 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 229 N C 1.407 177.040 175.510 0.205 0.000 1.015 229 N CA 1.101 54.265 53.050 0.190 0.000 0.862 229 N CB 0.038 38.658 38.487 0.221 0.000 0.986 229 N HN 0.576 nan 8.380 nan 0.000 0.429 230 E N 0.338 120.604 120.200 0.109 0.000 2.153 230 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 230 E C 1.463 178.121 176.600 0.096 0.000 0.988 230 E CA 1.306 57.749 56.400 0.072 0.000 0.811 230 E CB -0.318 29.401 29.700 0.032 0.000 0.746 230 E HN 0.220 nan 8.360 nan 0.000 0.466 231 T N 0.677 115.288 114.554 0.095 0.000 2.821 231 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 231 T C 1.626 176.341 174.700 0.026 0.000 1.046 231 T CA 1.173 63.314 62.100 0.070 0.000 1.139 231 T CB -0.325 68.596 68.868 0.088 0.000 0.871 231 T HN 0.191 nan 8.240 nan 0.000 0.454 232 L N 0.578 121.835 121.223 0.056 0.000 2.056 232 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 232 L C 2.128 178.958 176.870 -0.066 0.000 1.078 232 L CA 1.958 56.794 54.840 -0.008 0.000 0.749 232 L CB -0.695 41.364 42.059 -0.000 0.000 0.901 232 L HN 0.253 nan 8.230 nan 0.000 0.433 233 H N -0.956 118.072 119.070 -0.070 0.000 2.389 233 H HA -0.051 4.504 4.556 -0.002 0.000 0.299 233 H C 2.172 177.386 175.328 -0.190 0.000 1.081 233 H CA 2.021 58.012 56.048 -0.095 0.000 1.345 233 H CB -0.155 29.567 29.762 -0.066 0.000 1.393 233 H HN 0.290 nan 8.280 nan 0.000 0.520 234 L N -0.469 120.663 121.223 -0.152 0.000 2.027 234 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 234 L C 2.684 179.025 176.870 -0.880 0.000 1.074 234 L CA 0.899 55.417 54.840 -0.536 0.000 0.745 234 L CB -0.484 41.284 42.059 -0.485 0.000 0.898 234 L HN 0.335 nan 8.230 nan 0.000 0.433 235 A N -0.309 122.224 122.820 -0.479 0.000 1.908 235 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 235 A C 2.311 179.783 177.584 -0.187 0.000 1.181 235 A CA 1.963 53.826 52.037 -0.290 0.000 0.627 235 A CB -0.894 18.054 19.000 -0.085 0.000 0.818 235 A HN 0.209 nan 8.150 nan 0.000 0.445 236 V N 1.386 121.207 119.914 -0.155 0.000 2.295 236 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 236 V C 2.560 178.626 176.094 -0.046 0.000 1.049 236 V CA 2.150 64.407 62.300 -0.071 0.000 1.024 236 V CB -1.035 30.738 31.823 -0.083 0.000 0.648 236 V HN 0.798 nan 8.190 nan 0.000 0.447 237 N N -0.175 118.457 118.700 -0.113 0.000 2.104 237 N HA -0.238 4.501 4.740 -0.001 0.000 0.190 237 N C 1.953 177.506 175.510 0.073 0.000 1.024 237 N CA 1.994 55.020 53.050 -0.040 0.000 0.853 237 N CB -0.205 38.227 38.487 -0.093 0.000 1.008 237 N HN 0.507 nan 8.380 nan 0.000 0.424 238 Y N 1.406 121.689 120.300 -0.028 0.000 2.200 238 Y HA -0.008 4.541 4.550 -0.002 0.000 0.290 238 Y C 2.537 178.429 175.900 -0.013 0.000 1.137 238 Y CA 0.229 58.304 58.100 -0.041 0.000 1.163 238 Y CB -0.865 37.547 38.460 -0.080 0.000 0.988 238 Y HN 0.037 nan 8.280 nan 0.000 0.518 239 I N 0.043 120.695 120.570 0.137 0.000 2.163 239 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 239 I C 1.956 178.119 176.117 0.076 0.000 1.085 239 I CA 1.740 63.092 61.300 0.087 0.000 1.347 239 I CB -0.332 37.710 38.000 0.070 0.000 1.044 239 I HN 0.148 nan 8.210 nan 0.000 0.408 240 D N 0.486 120.923 120.400 0.062 0.000 2.123 240 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 240 D C 2.366 178.571 176.300 -0.158 0.000 0.976 240 D CA 1.082 55.077 54.000 -0.009 0.000 0.831 240 D CB -0.188 40.700 40.800 0.148 0.000 0.974 240 D HN 0.269 nan 8.370 nan 0.000 0.469 241 R N -0.375 120.114 120.500 -0.019 0.000 2.081 241 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 241 R C 2.239 178.505 176.300 -0.056 0.000 1.131 241 R CA 0.738 56.819 56.100 -0.032 0.000 0.960 241 R CB -0.374 29.947 30.300 0.035 0.000 0.856 241 R HN 0.161 nan 8.270 nan 0.000 0.436 242 F N 1.152 121.017 119.950 -0.141 0.000 2.113 242 F HA -0.096 4.430 4.527 -0.001 0.000 0.297 242 F C 1.679 177.357 175.800 -0.203 0.000 1.103 242 F CA 1.344 59.259 58.000 -0.142 0.000 1.248 242 F CB -0.033 38.906 39.000 -0.101 0.000 0.999 242 F HN -0.114 nan 8.300 nan 0.000 0.475 243 L N -0.584 120.593 121.223 -0.076 0.000 2.456 243 L HA -0.154 4.186 4.340 -0.001 0.000 0.224 243 L C 2.196 178.705 176.870 -0.602 0.000 1.148 243 L CA 0.689 55.342 54.840 -0.311 0.000 0.825 243 L CB -0.826 41.045 42.059 -0.313 0.000 0.937 243 L HN 0.084 nan 8.230 nan 0.000 0.450 244 S N -0.612 114.726 115.700 -0.603 0.000 2.428 244 S HA -0.074 4.395 4.470 -0.001 0.000 0.230 244 S C 1.990 176.464 174.600 -0.209 0.000 1.014 244 S CA 1.333 59.308 58.200 -0.374 0.000 0.957 244 S CB 0.085 63.151 63.200 -0.224 0.000 0.784 244 S HN 0.573 nan 8.310 nan 0.000 0.499 245 S N -0.123 115.417 115.700 -0.267 0.000 2.524 245 S HA 0.378 4.847 4.470 -0.001 0.000 0.222 245 S C 0.341 174.771 174.600 -0.284 0.000 1.040 245 S CA -0.185 57.872 58.200 -0.239 0.000 0.915 245 S CB 0.266 63.322 63.200 -0.239 0.000 0.831 245 S HN 0.208 nan 8.310 nan 0.000 0.492 246 M N 2.251 121.608 119.600 -0.404 0.000 2.311 246 M HA 0.485 4.965 4.480 -0.001 0.000 0.325 246 M C -0.740 175.462 176.300 -0.164 0.000 1.061 246 M CA -0.255 54.827 55.300 -0.363 0.000 0.957 246 M CB 1.439 33.614 32.600 -0.708 0.000 1.646 246 M HN -0.101 nan 8.290 nan 0.000 0.434 247 S N 2.021 117.674 115.700 -0.078 0.000 2.549 247 S HA 0.554 5.023 4.470 -0.001 0.000 0.279 247 S C -0.010 174.610 174.600 0.034 0.000 1.321 247 S CA -0.561 57.635 58.200 -0.006 0.000 1.054 247 S CB 0.774 63.974 63.200 0.001 0.000 0.899 247 S HN 0.510 nan 8.310 nan 0.000 0.497 248 V N 3.635 123.590 119.914 0.069 0.000 2.925 248 V HA 0.438 4.557 4.120 -0.001 0.000 0.311 248 V C -0.863 175.275 176.094 0.073 0.000 1.104 248 V CA -0.907 61.449 62.300 0.094 0.000 0.954 248 V CB 2.025 33.935 31.823 0.146 0.000 1.022 248 V HN 0.566 nan 8.190 nan 0.000 0.427 249 L N 3.450 124.711 121.223 0.064 0.000 2.360 249 L HA 0.533 4.872 4.340 -0.001 0.000 0.271 249 L C 1.739 178.642 176.870 0.055 0.000 1.057 249 L CA -0.088 54.783 54.840 0.052 0.000 0.803 249 L CB 1.365 43.450 42.059 0.045 0.000 1.207 249 L HN 0.791 nan 8.230 nan 0.000 0.445 250 R N 1.237 121.765 120.500 0.045 0.000 2.170 250 R HA -0.108 4.231 4.340 -0.001 0.000 0.242 250 R C 1.149 177.476 176.300 0.044 0.000 1.145 250 R CA 1.416 57.540 56.100 0.041 0.000 0.984 250 R CB -0.635 29.681 30.300 0.027 0.000 0.869 250 R HN 0.752 nan 8.270 nan 0.000 0.455 251 G N 0.449 109.279 108.800 0.049 0.000 2.920 251 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.208 251 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.208 251 G C 1.083 176.062 174.900 0.132 0.000 1.159 251 G CA -0.173 44.964 45.100 0.062 0.000 0.784 251 G HN 0.095 nan 8.290 nan 0.000 0.535 252 K N -0.317 120.147 120.400 0.107 0.000 2.402 252 K HA 0.243 4.562 4.320 -0.001 0.000 0.203 252 K C 1.799 178.416 176.600 0.029 0.000 1.077 252 K CA -0.339 56.006 56.287 0.096 0.000 1.051 252 K CB 0.331 32.867 32.500 0.059 0.000 0.907 252 K HN 0.294 nan 8.250 nan 0.000 0.554 253 L N 1.904 123.157 121.223 0.050 0.000 2.131 253 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 253 L C 2.240 179.116 176.870 0.010 0.000 1.092 253 L CA 1.859 56.720 54.840 0.035 0.000 0.759 253 L CB -0.224 41.870 42.059 0.058 0.000 0.903 253 L HN 0.179 nan 8.230 nan 0.000 0.435 254 Q N -1.150 118.666 119.800 0.025 0.000 2.230 254 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 254 Q C 2.147 178.105 176.000 -0.070 0.000 0.963 254 Q CA 1.370 57.175 55.803 0.003 0.000 0.866 254 Q CB -0.100 28.642 28.738 0.007 0.000 0.931 254 Q HN 0.554 nan 8.270 nan 0.000 0.452 255 L N -0.283 120.743 121.223 -0.330 0.000 2.093 255 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 255 L C 1.996 178.673 176.870 -0.322 0.000 1.085 255 L CA 1.243 55.698 54.840 -0.643 0.000 0.755 255 L CB -0.388 41.051 42.059 -1.032 0.000 0.904 255 L HN 0.039 nan 8.230 nan 0.000 0.435 256 V N 0.192 119.955 119.914 -0.251 0.000 2.287 256 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 256 V C 2.605 178.594 176.094 -0.174 0.000 1.053 256 V CA 1.916 64.035 62.300 -0.301 0.000 1.027 256 V CB -1.697 29.954 31.823 -0.287 0.000 0.646 256 V HN 0.632 nan 8.190 nan 0.000 0.447 257 G N -0.739 108.046 108.800 -0.025 0.000 2.408 257 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 257 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 257 G C 1.687 176.673 174.900 0.144 0.000 1.150 257 G CA 1.421 46.587 45.100 0.109 0.000 0.776 257 G HN 0.477 nan 8.290 nan 0.000 0.542 258 T N 1.503 116.153 114.554 0.160 0.000 2.821 258 T HA 0.095 4.445 4.350 -0.001 0.000 0.267 258 T C 2.801 177.479 174.700 -0.038 0.000 1.046 258 T CA 1.315 63.529 62.100 0.190 0.000 1.139 258 T CB -0.246 68.750 68.868 0.212 0.000 0.871 258 T HN 0.352 nan 8.240 nan 0.000 0.454 259 A N 1.491 124.233 122.820 -0.130 0.000 1.898 259 A HA 0.238 4.557 4.320 -0.001 0.000 0.216 259 A C 2.652 180.128 177.584 -0.180 0.000 1.181 259 A CA 1.663 53.575 52.037 -0.208 0.000 0.620 259 A CB -1.103 17.752 19.000 -0.243 0.000 0.819 259 A HN 0.483 nan 8.150 nan 0.000 0.442 260 A N -0.955 121.796 122.820 -0.114 0.000 1.908 260 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 260 A C 2.192 179.801 177.584 0.042 0.000 1.181 260 A CA 2.271 54.317 52.037 0.014 0.000 0.627 260 A CB -0.497 18.534 19.000 0.052 0.000 0.818 260 A HN 0.522 nan 8.150 nan 0.000 0.445 261 M N -0.966 118.635 119.600 0.002 0.000 2.117 261 M HA -0.068 4.411 4.480 -0.001 0.000 0.262 261 M C 1.866 178.106 176.300 -0.099 0.000 1.065 261 M CA 1.472 56.793 55.300 0.034 0.000 1.114 261 M CB -0.458 32.236 32.600 0.156 0.000 1.361 261 M HN 0.388 nan 8.290 nan 0.000 0.408 262 L N -0.281 120.636 121.223 -0.510 0.000 2.017 262 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 262 L C 2.022 178.725 176.870 -0.279 0.000 1.073 262 L CA 1.922 56.245 54.840 -0.861 0.000 0.745 262 L CB -0.829 40.617 42.059 -1.022 0.000 0.894 262 L HN 0.392 nan 8.230 nan 0.000 0.432 263 L N -0.758 120.376 121.223 -0.147 0.000 2.056 263 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 263 L C 2.614 179.580 176.870 0.160 0.000 1.078 263 L CA 1.109 55.933 54.840 -0.025 0.000 0.749 263 L CB -0.749 41.264 42.059 -0.076 0.000 0.901 263 L HN 0.386 nan 8.230 nan 0.000 0.433 264 A N -0.772 122.193 122.820 0.242 0.000 1.972 264 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 264 A C 2.453 180.159 177.584 0.205 0.000 1.169 264 A CA 1.941 54.139 52.037 0.269 0.000 0.635 264 A CB -0.429 18.604 19.000 0.054 0.000 0.810 264 A HN 0.413 nan 8.150 nan 0.000 0.446 265 S N -0.058 115.723 115.700 0.135 0.000 2.371 265 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 265 S C 1.878 176.552 174.600 0.122 0.000 1.029 265 S CA 1.345 59.630 58.200 0.142 0.000 0.978 265 S CB -0.202 63.116 63.200 0.197 0.000 0.833 265 S HN 0.622 nan 8.310 nan 0.000 0.466 266 K N 0.409 120.869 120.400 0.099 0.000 2.103 266 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 266 K C 1.842 178.507 176.600 0.109 0.000 1.048 266 K CA 1.356 57.694 56.287 0.086 0.000 0.930 266 K CB -0.281 32.256 32.500 0.062 0.000 0.716 266 K HN 0.344 nan 8.250 nan 0.000 0.444 267 F N 1.651 121.628 119.950 0.045 0.000 2.163 267 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 267 F C 2.223 178.044 175.800 0.036 0.000 1.094 267 F CA 1.491 59.522 58.000 0.053 0.000 1.290 267 F CB 0.204 39.269 39.000 0.107 0.000 1.017 267 F HN -0.070 nan 8.300 nan 0.000 0.483 268 E N -0.151 120.144 120.200 0.158 0.000 2.340 268 E HA 0.059 4.408 4.350 -0.001 0.000 0.198 268 E C 0.283 176.887 176.600 0.007 0.000 0.961 268 E CA 0.156 56.607 56.400 0.085 0.000 0.905 268 E CB 0.009 29.830 29.700 0.201 0.000 0.884 268 E HN 0.166 nan 8.360 nan 0.000 0.491 269 E N 0.061 120.275 120.200 0.022 0.000 2.283 269 E HA 0.133 4.482 4.350 -0.001 0.000 0.271 269 E C 1.074 177.628 176.600 -0.077 0.000 1.031 269 E CA -0.259 56.145 56.400 0.007 0.000 0.868 269 E CB 1.276 31.015 29.700 0.065 0.000 1.094 269 E HN 0.088 nan 8.360 nan 0.000 0.401 270 I N 0.962 121.451 120.570 -0.136 0.000 2.163 270 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 270 I C 0.295 176.104 176.117 -0.513 0.000 1.081 270 I CA 1.412 62.496 61.300 -0.361 0.000 1.353 270 I CB -0.010 37.699 38.000 -0.484 0.000 1.054 270 I HN 0.375 nan 8.210 nan 0.000 0.407 271 Y N 1.079 121.398 120.300 0.031 0.000 2.363 271 Y HA 0.439 4.989 4.550 0.000 0.000 0.325 271 Y C -2.235 173.703 175.900 0.064 0.000 0.984 271 Y CA -3.233 54.891 58.100 0.041 0.000 1.248 271 Y CB -0.103 38.380 38.460 0.037 0.000 1.116 271 Y HN -0.042 nan 8.280 nan 0.000 0.470 272 P HA 0.215 nan 4.420 nan 0.000 0.274 272 P C -2.585 174.841 177.300 0.210 0.000 1.231 272 P CA -1.357 61.858 63.100 0.192 0.000 0.790 272 P CB 0.595 32.394 31.700 0.164 0.000 0.951 273 P HA 0.137 nan 4.420 nan 0.000 0.269 273 P C -0.031 177.394 177.300 0.209 0.000 1.215 273 P CA 0.135 63.297 63.100 0.103 0.000 0.780 273 P CB 0.350 31.873 31.700 -0.294 0.000 0.898 274 E N 0.061 120.345 120.200 0.139 0.000 2.418 274 E HA -0.016 4.334 4.350 -0.001 0.000 0.261 274 E C 1.236 177.986 176.600 0.250 0.000 1.070 274 E CA -0.379 56.116 56.400 0.159 0.000 0.931 274 E CB 0.329 30.089 29.700 0.099 0.000 0.954 274 E HN 0.098 nan 8.360 nan 0.000 0.439 275 V N 2.391 122.435 119.914 0.216 0.000 2.332 275 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 275 V C 2.066 178.306 176.094 0.243 0.000 1.055 275 V CA 2.333 64.778 62.300 0.241 0.000 1.038 275 V CB -0.884 31.009 31.823 0.117 0.000 0.651 275 V HN 0.867 nan 8.190 nan 0.000 0.450 276 A N -0.304 122.614 122.820 0.163 0.000 1.917 276 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 276 A C 2.207 179.890 177.584 0.166 0.000 1.182 276 A CA 1.976 54.100 52.037 0.145 0.000 0.633 276 A CB -0.480 18.578 19.000 0.096 0.000 0.819 276 A HN 0.550 nan 8.150 nan 0.000 0.448 277 E N -0.695 119.572 120.200 0.113 0.000 2.110 277 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 277 E C 1.657 178.224 176.600 -0.054 0.000 0.988 277 E CA 1.073 57.490 56.400 0.027 0.000 0.804 277 E CB -0.457 29.146 29.700 -0.161 0.000 0.745 277 E HN 0.757 nan 8.360 nan 0.000 0.458 278 F N 0.248 120.210 119.950 0.019 0.000 2.365 278 F HA -0.120 4.406 4.527 -0.002 0.000 0.300 278 F C 2.347 178.236 175.800 0.148 0.000 1.090 278 F CA 0.366 58.394 58.000 0.047 0.000 1.408 278 F CB -0.271 38.736 39.000 0.011 0.000 1.060 278 F HN -0.141 nan 8.300 nan 0.000 0.534 279 V N -0.862 119.237 119.914 0.309 0.000 2.283 279 V HA -0.315 3.804 4.120 -0.001 0.000 0.243 279 V C 2.080 178.329 176.094 0.259 0.000 1.039 279 V CA 1.796 64.256 62.300 0.267 0.000 1.016 279 V CB -0.921 31.031 31.823 0.215 0.000 0.650 279 V HN 0.377 nan 8.190 nan 0.000 0.449 280 Y N 1.905 122.286 120.300 0.135 0.000 2.193 280 Y HA -0.287 4.263 4.550 0.000 0.000 0.285 280 Y C 2.270 178.266 175.900 0.161 0.000 1.166 280 Y CA 2.273 60.448 58.100 0.125 0.000 1.181 280 Y CB -0.387 38.139 38.460 0.111 0.000 0.976 280 Y HN 0.420 nan 8.280 nan 0.000 0.520 281 I N -1.499 119.189 120.570 0.196 0.000 2.454 281 I HA -0.168 4.001 4.170 -0.001 0.000 0.254 281 I C 2.031 178.318 176.117 0.284 0.000 1.156 281 I CA 1.832 63.265 61.300 0.222 0.000 1.433 281 I CB -1.105 37.070 38.000 0.292 0.000 1.082 281 I HN 0.296 nan 8.210 nan 0.000 0.432 282 T N -3.129 111.561 114.554 0.228 0.000 3.148 282 T HA 0.008 4.358 4.350 -0.001 0.000 0.253 282 T C 0.847 175.518 174.700 -0.049 0.000 1.134 282 T CA 0.426 62.590 62.100 0.107 0.000 1.051 282 T CB -0.420 68.566 68.868 0.196 0.000 0.959 282 T HN 0.527 nan 8.240 nan 0.000 0.525 283 D N 1.550 121.893 120.400 -0.095 0.000 2.846 283 D HA -0.154 4.485 4.640 -0.001 0.000 0.231 283 D C -0.310 175.935 176.300 -0.092 0.000 1.102 283 D CA 0.879 54.792 54.000 -0.144 0.000 0.744 283 D CB -2.086 38.636 40.800 -0.131 0.000 1.092 283 D HN 0.635 nan 8.370 nan 0.000 0.437 284 D N -1.557 118.823 120.400 -0.034 0.000 2.792 284 D HA -0.238 4.401 4.640 -0.001 0.000 0.231 284 D C 1.280 177.534 176.300 -0.076 0.000 1.160 284 D CA 1.601 55.602 54.000 0.000 0.000 0.697 284 D CB -0.888 39.924 40.800 0.019 0.000 1.070 284 D HN 0.504 nan 8.370 nan 0.000 0.426 285 T N -2.580 111.867 114.554 -0.179 0.000 3.035 285 T HA -0.057 4.293 4.350 -0.001 0.000 0.268 285 T C 0.417 174.733 174.700 -0.640 0.000 1.109 285 T CA 0.824 62.676 62.100 -0.413 0.000 1.119 285 T CB 0.092 68.651 68.868 -0.515 0.000 0.900 285 T HN 0.316 nan 8.240 nan 0.000 0.503 286 Y N 1.100 121.407 120.300 0.011 0.000 2.570 286 Y HA 0.535 5.084 4.550 -0.002 0.000 0.345 286 Y C 0.691 176.613 175.900 0.036 0.000 1.014 286 Y CA -1.336 56.776 58.100 0.019 0.000 1.063 286 Y CB 1.434 39.907 38.460 0.021 0.000 1.272 286 Y HN 0.020 nan 8.280 nan 0.000 0.477 287 T N -2.268 112.405 114.554 0.198 0.000 2.874 287 T HA 0.203 4.552 4.350 -0.001 0.000 0.281 287 T C 1.162 175.939 174.700 0.128 0.000 0.994 287 T CA -0.677 61.503 62.100 0.133 0.000 1.015 287 T CB 1.329 70.251 68.868 0.090 0.000 1.028 287 T HN 0.834 nan 8.240 nan 0.000 0.523 288 K N 0.622 121.085 120.400 0.105 0.000 2.044 288 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 288 K C 2.207 178.844 176.600 0.062 0.000 1.049 288 K CA 1.586 57.927 56.287 0.089 0.000 0.927 288 K CB -0.219 32.331 32.500 0.083 0.000 0.713 288 K HN 0.658 nan 8.250 nan 0.000 0.443 289 K N 0.749 121.181 120.400 0.053 0.000 2.147 289 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 289 K C 2.013 178.627 176.600 0.024 0.000 1.049 289 K CA 1.594 57.902 56.287 0.034 0.000 0.936 289 K CB 0.018 32.536 32.500 0.030 0.000 0.722 289 K HN 0.367 nan 8.250 nan 0.000 0.446 290 Q N 0.058 119.882 119.800 0.040 0.000 2.046 290 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 290 Q C 2.188 178.167 176.000 -0.035 0.000 0.975 290 Q CA 1.485 57.299 55.803 0.018 0.000 0.836 290 Q CB -0.005 28.776 28.738 0.072 0.000 0.896 290 Q HN 0.089 nan 8.270 nan 0.000 0.428 291 V N 0.957 120.860 119.914 -0.018 0.000 2.255 291 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 291 V C 2.165 178.222 176.094 -0.062 0.000 1.051 291 V CA 1.466 63.732 62.300 -0.055 0.000 1.018 291 V CB -0.510 31.321 31.823 0.013 0.000 0.641 291 V HN 0.329 nan 8.190 nan 0.000 0.445 292 L N -0.271 120.937 121.223 -0.024 0.000 2.079 292 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 292 L C 2.538 179.407 176.870 -0.003 0.000 1.081 292 L CA 1.790 56.621 54.840 -0.014 0.000 0.752 292 L CB -1.274 40.792 42.059 0.011 0.000 0.896 292 L HN 0.311 nan 8.230 nan 0.000 0.433 293 R N -1.597 118.892 120.500 -0.019 0.000 2.115 293 R HA -0.119 4.220 4.340 -0.001 0.000 0.226 293 R C 2.095 178.375 176.300 -0.034 0.000 1.100 293 R CA 1.122 57.202 56.100 -0.034 0.000 0.980 293 R CB -0.326 29.942 30.300 -0.053 0.000 0.875 293 R HN 0.257 nan 8.270 nan 0.000 0.445 294 M N 1.249 120.807 119.600 -0.071 0.000 2.254 294 M HA -0.104 4.375 4.480 -0.001 0.000 0.265 294 M C 1.957 178.183 176.300 -0.123 0.000 1.066 294 M CA 1.561 56.792 55.300 -0.115 0.000 1.123 294 M CB -0.079 32.404 32.600 -0.195 0.000 1.388 294 M HN 0.044 nan 8.290 nan 0.000 0.425 295 E N -1.009 119.127 120.200 -0.105 0.000 2.049 295 E HA -0.346 4.003 4.350 -0.001 0.000 0.198 295 E C 2.021 178.576 176.600 -0.074 0.000 1.007 295 E CA 2.089 58.420 56.400 -0.116 0.000 0.809 295 E CB -0.448 29.192 29.700 -0.100 0.000 0.749 295 E HN 0.797 nan 8.360 nan 0.000 0.450 296 H N -0.577 118.426 119.070 -0.112 0.000 2.319 296 H HA -0.176 4.379 4.556 -0.002 0.000 0.297 296 H C 2.204 177.475 175.328 -0.093 0.000 1.097 296 H CA 1.659 57.653 56.048 -0.090 0.000 1.285 296 H CB -0.045 29.696 29.762 -0.035 0.000 1.368 296 H HN 0.267 nan 8.280 nan 0.000 0.495 297 L N 0.112 121.436 121.223 0.168 0.000 2.056 297 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 297 L C 2.250 179.206 176.870 0.143 0.000 1.078 297 L CA 1.111 56.046 54.840 0.158 0.000 0.749 297 L CB -0.543 41.597 42.059 0.135 0.000 0.901 297 L HN 0.237 nan 8.230 nan 0.000 0.433 298 V N -0.239 119.677 119.914 0.003 0.000 2.295 298 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 298 V C 2.599 178.593 176.094 -0.168 0.000 1.049 298 V CA 2.075 64.342 62.300 -0.054 0.000 1.024 298 V CB -0.620 31.034 31.823 -0.281 0.000 0.648 298 V HN 0.435 nan 8.190 nan 0.000 0.447 299 L N 0.097 121.118 121.223 -0.337 0.000 2.043 299 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 299 L C 2.633 179.173 176.870 -0.549 0.000 1.075 299 L CA 2.260 56.697 54.840 -0.671 0.000 0.752 299 L CB -0.668 40.785 42.059 -1.009 0.000 0.891 299 L HN 0.379 nan 8.230 nan 0.000 0.432 300 K N 0.073 120.316 120.400 -0.261 0.000 2.097 300 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 300 K C 1.945 178.519 176.600 -0.043 0.000 1.050 300 K CA 1.410 57.650 56.287 -0.079 0.000 0.938 300 K CB 0.034 32.565 32.500 0.051 0.000 0.718 300 K HN 0.113 nan 8.250 nan 0.000 0.442 301 V N 1.594 121.492 119.914 -0.025 0.000 2.453 301 V HA -0.143 3.976 4.120 -0.001 0.000 0.247 301 V C 2.085 178.145 176.094 -0.057 0.000 1.048 301 V CA 1.172 63.445 62.300 -0.046 0.000 1.049 301 V CB -0.144 31.637 31.823 -0.070 0.000 0.672 301 V HN 0.349 nan 8.190 nan 0.000 0.457 302 L N 0.837 122.015 121.223 -0.076 0.000 2.591 302 L HA 0.039 4.378 4.340 -0.001 0.000 0.228 302 L C 1.475 178.291 176.870 -0.090 0.000 1.133 302 L CA 0.868 55.645 54.840 -0.105 0.000 0.880 302 L CB -0.948 40.989 42.059 -0.204 0.000 1.033 302 L HN 0.712 nan 8.230 nan 0.000 0.450 303 T N -3.362 111.160 114.554 -0.053 0.000 3.669 303 T HA -0.337 4.013 4.350 -0.001 0.000 0.371 303 T C 0.460 175.276 174.700 0.193 0.000 0.763 303 T CA 0.826 62.969 62.100 0.073 0.000 1.877 303 T CB -2.498 66.414 68.868 0.074 0.000 1.799 303 T HN 0.398 nan 8.240 nan 0.000 0.720 304 F N -1.518 118.373 119.950 -0.098 0.000 2.871 304 F HA -0.164 4.362 4.527 -0.002 0.000 0.326 304 F C 0.556 176.292 175.800 -0.107 0.000 0.675 304 F CA 1.192 59.128 58.000 -0.106 0.000 1.188 304 F CB -1.617 37.341 39.000 -0.070 0.000 1.567 304 F HN 0.493 nan 8.300 nan 0.000 0.325 305 D N 2.069 122.469 120.400 0.000 0.000 2.402 305 D HA 0.304 4.943 4.640 -0.001 0.000 0.235 305 D C 1.203 177.421 176.300 -0.137 0.000 1.226 305 D CA 0.015 53.998 54.000 -0.028 0.000 0.918 305 D CB 0.610 41.404 40.800 -0.010 0.000 1.043 305 D HN 0.309 nan 8.370 nan 0.000 0.506 306 L N 0.572 121.678 121.223 -0.196 0.000 2.638 306 L HA 0.184 4.523 4.340 -0.001 0.000 0.232 306 L C 1.219 177.802 176.870 -0.478 0.000 1.099 306 L CA 0.104 54.713 54.840 -0.387 0.000 0.883 306 L CB 0.407 42.153 42.059 -0.521 0.000 1.136 306 L HN 0.203 nan 8.230 nan 0.000 0.492 307 A N 1.213 123.829 122.820 -0.341 0.000 3.168 307 A HA 0.609 4.928 4.320 -0.001 0.000 0.260 307 A C 0.528 178.057 177.584 -0.092 0.000 1.598 307 A CA -0.209 51.677 52.037 -0.251 0.000 1.285 307 A CB -0.518 18.544 19.000 0.104 0.000 1.149 307 A HN 0.174 nan 8.150 nan 0.000 0.630 308 A N 1.894 124.655 122.820 -0.098 0.000 2.309 308 A HA 0.703 5.022 4.320 -0.001 0.000 0.298 308 A C -2.598 174.951 177.584 -0.059 0.000 1.165 308 A CA -1.615 50.395 52.037 -0.046 0.000 0.821 308 A CB 0.125 19.126 19.000 0.001 0.000 1.102 308 A HN 0.425 nan 8.150 nan 0.000 0.500 309 P HA 0.291 nan 4.420 nan 0.000 0.269 309 P C -0.028 177.267 177.300 -0.007 0.000 1.215 309 P CA 0.301 63.350 63.100 -0.085 0.000 0.780 309 P CB 0.830 32.503 31.700 -0.046 0.000 0.898 310 T N -2.746 111.788 114.554 -0.034 0.000 2.841 310 T HA 0.279 4.628 4.350 -0.001 0.000 0.296 310 T C 0.895 175.620 174.700 0.042 0.000 1.166 310 T CA -0.759 61.355 62.100 0.023 0.000 1.007 310 T CB 0.511 69.347 68.868 -0.052 0.000 1.253 310 T HN -0.048 nan 8.240 nan 0.000 0.511 311 V N 1.274 121.223 119.914 0.057 0.000 2.287 311 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 311 V C 2.796 178.791 176.094 -0.164 0.000 1.053 311 V CA 2.514 64.824 62.300 0.016 0.000 1.027 311 V CB -1.265 30.594 31.823 0.059 0.000 0.646 311 V HN 0.980 nan 8.190 nan 0.000 0.447 312 N N -0.127 118.325 118.700 -0.412 0.000 2.132 312 N HA -0.239 4.500 4.740 -0.001 0.000 0.191 312 N C 1.919 177.239 175.510 -0.317 0.000 1.015 312 N CA 1.899 54.686 53.050 -0.439 0.000 0.864 312 N CB -0.164 37.950 38.487 -0.622 0.000 1.006 312 N HN 0.614 nan 8.380 nan 0.000 0.430 313 Q N -1.653 117.974 119.800 -0.287 0.000 2.096 313 Q HA 0.005 4.344 4.340 -0.001 0.000 0.197 313 Q C 1.629 177.375 176.000 -0.424 0.000 0.964 313 Q CA 0.992 56.600 55.803 -0.324 0.000 0.838 313 Q CB -0.097 28.429 28.738 -0.354 0.000 0.906 313 Q HN 0.365 nan 8.270 nan 0.000 0.444 314 F N 0.702 120.436 119.950 -0.360 0.000 2.171 314 F HA -0.178 4.349 4.527 -0.001 0.000 0.300 314 F C 1.965 177.184 175.800 -0.968 0.000 1.090 314 F CA 1.007 58.632 58.000 -0.624 0.000 1.293 314 F CB -0.271 38.405 39.000 -0.540 0.000 1.013 314 F HN 0.042 nan 8.300 nan 0.000 0.486 315 L N -0.876 120.019 121.223 -0.547 0.000 2.046 315 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 315 L C 2.376 178.609 176.870 -1.063 0.000 1.077 315 L CA 1.628 56.023 54.840 -0.741 0.000 0.747 315 L CB -1.007 40.699 42.059 -0.588 0.000 0.896 315 L HN 0.140 nan 8.230 nan 0.000 0.432 316 T N -0.973 113.172 114.554 -0.681 0.000 2.684 316 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 316 T C 1.892 176.490 174.700 -0.169 0.000 1.036 316 T CA 1.179 63.035 62.100 -0.406 0.000 1.148 316 T CB -0.119 68.638 68.868 -0.185 0.000 0.863 316 T HN 0.340 nan 8.240 nan 0.000 0.436 317 Q N 0.082 119.811 119.800 -0.118 0.000 2.050 317 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 317 Q C 2.201 178.350 176.000 0.248 0.000 0.980 317 Q CA 1.362 57.256 55.803 0.151 0.000 0.840 317 Q CB -0.598 28.225 28.738 0.142 0.000 0.898 317 Q HN 0.581 nan 8.270 nan 0.000 0.424 318 Y N -0.068 120.177 120.300 -0.092 0.000 2.207 318 Y HA -0.161 4.389 4.550 -0.001 0.000 0.287 318 Y C 2.174 177.968 175.900 -0.177 0.000 1.156 318 Y CA 0.094 58.045 58.100 -0.247 0.000 1.182 318 Y CB -0.861 37.336 38.460 -0.437 0.000 0.979 318 Y HN 0.048 nan 8.280 nan 0.000 0.521 319 F N -0.207 119.692 119.950 -0.085 0.000 2.373 319 F HA -0.170 4.356 4.527 -0.002 0.000 0.300 319 F C 2.062 177.914 175.800 0.085 0.000 1.080 319 F CA 0.437 58.421 58.000 -0.027 0.000 1.417 319 F CB -1.394 37.633 39.000 0.046 0.000 1.070 319 F HN 0.069 nan 8.300 nan 0.000 0.546 320 L N -1.166 120.244 121.223 0.312 0.000 2.201 320 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 320 L C 1.797 178.738 176.870 0.119 0.000 1.105 320 L CA 1.044 55.983 54.840 0.166 0.000 0.775 320 L CB -0.776 41.301 42.059 0.030 0.000 0.913 320 L HN 0.232 nan 8.230 nan 0.000 0.440 321 H N -0.101 119.033 119.070 0.106 0.000 2.555 321 H HA 0.152 4.707 4.556 -0.001 0.000 0.283 321 H C 0.290 175.708 175.328 0.151 0.000 1.037 321 H CA -0.176 55.922 56.048 0.082 0.000 1.169 321 H CB 0.218 29.988 29.762 0.013 0.000 1.375 321 H HN 0.481 nan 8.280 nan 0.000 0.582 322 Q N 1.891 121.870 119.800 0.298 0.000 2.314 322 Q HA 0.089 4.428 4.340 -0.001 0.000 0.258 322 Q C -0.409 175.667 176.000 0.126 0.000 0.954 322 Q CA -0.247 55.714 55.803 0.264 0.000 0.890 322 Q CB 1.034 29.921 28.738 0.247 0.000 1.210 322 Q HN 0.334 nan 8.270 nan 0.000 0.410 323 Q N 1.819 121.673 119.800 0.090 0.000 2.337 323 Q HA 0.465 4.804 4.340 -0.001 0.000 0.260 323 Q C -2.534 173.480 176.000 0.024 0.000 0.982 323 Q CA -1.676 54.153 55.803 0.043 0.000 0.734 323 Q CB 0.746 29.501 28.738 0.028 0.000 1.272 323 Q HN 0.344 nan 8.270 nan 0.000 0.461 324 P HA 0.688 nan 4.420 nan 0.000 0.287 324 P C -0.879 176.431 177.300 0.016 0.000 1.296 324 P CA -0.919 62.189 63.100 0.014 0.000 0.811 324 P CB 0.745 32.445 31.700 0.000 0.000 1.211 325 A N 1.242 124.069 122.820 0.013 0.000 2.498 325 A HA 0.256 4.575 4.320 -0.001 0.000 0.239 325 A C 0.316 177.880 177.584 -0.034 0.000 1.068 325 A CA -0.003 52.035 52.037 0.002 0.000 0.766 325 A CB -0.687 18.312 19.000 -0.002 0.000 1.003 325 A HN 0.618 nan 8.150 nan 0.000 0.497 326 N N 1.809 120.471 118.700 -0.064 0.000 2.519 326 N HA 0.141 4.880 4.740 -0.001 0.000 0.286 326 N C 0.680 176.098 175.510 -0.152 0.000 1.079 326 N CA -0.497 52.497 53.050 -0.094 0.000 0.878 326 N CB 1.167 39.609 38.487 -0.074 0.000 1.375 326 N HN 0.508 nan 8.380 nan 0.000 0.514 327 C N 2.874 122.059 119.300 -0.192 0.000 2.363 327 C HA -0.167 4.292 4.460 -0.001 0.000 0.274 327 C C 2.454 177.250 174.990 -0.324 0.000 1.183 327 C CA 0.912 59.752 59.018 -0.298 0.000 1.771 327 C CB -0.414 27.003 27.740 -0.540 0.000 2.059 327 C HN 0.721 nan 8.230 nan 0.000 0.455 328 K N 0.015 120.227 120.400 -0.312 0.000 2.097 328 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 328 K C 1.917 178.500 176.600 -0.029 0.000 1.049 328 K CA 1.233 57.439 56.287 -0.135 0.000 0.933 328 K CB -0.324 32.123 32.500 -0.088 0.000 0.717 328 K HN 0.399 nan 8.250 nan 0.000 0.442 329 V N 1.866 121.743 119.914 -0.061 0.000 2.255 329 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 329 V C 2.041 178.147 176.094 0.020 0.000 1.051 329 V CA 1.860 64.147 62.300 -0.022 0.000 1.018 329 V CB -0.406 31.388 31.823 -0.048 0.000 0.641 329 V HN 0.364 nan 8.190 nan 0.000 0.445 330 E N 0.113 120.228 120.200 -0.142 0.000 2.051 330 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 330 E C 2.373 179.075 176.600 0.170 0.000 0.991 330 E CA 1.626 57.839 56.400 -0.312 0.000 0.799 330 E CB -0.227 29.102 29.700 -0.619 0.000 0.748 330 E HN 0.562 nan 8.360 nan 0.000 0.449 331 S N 1.045 116.869 115.700 0.206 0.000 2.402 331 S HA -0.125 4.344 4.470 -0.001 0.000 0.229 331 S C 1.918 176.690 174.600 0.286 0.000 1.021 331 S CA 0.675 59.104 58.200 0.382 0.000 0.974 331 S CB -0.092 63.426 63.200 0.531 0.000 0.800 331 S HN 0.145 nan 8.310 nan 0.000 0.484 332 L N 1.737 123.076 121.223 0.193 0.000 2.162 332 L HA 0.299 4.638 4.340 -0.001 0.000 0.205 332 L C 2.264 179.207 176.870 0.120 0.000 1.086 332 L CA 1.339 56.260 54.840 0.136 0.000 0.778 332 L CB -0.969 41.153 42.059 0.105 0.000 0.928 332 L HN 0.192 nan 8.230 nan 0.000 0.446 333 A N -0.204 122.744 122.820 0.213 0.000 1.908 333 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 333 A C 2.203 179.901 177.584 0.188 0.000 1.181 333 A CA 2.161 54.360 52.037 0.271 0.000 0.627 333 A CB -0.544 18.814 19.000 0.596 0.000 0.818 333 A HN 0.476 nan 8.150 nan 0.000 0.445 334 M N -1.624 118.129 119.600 0.256 0.000 2.080 334 M HA -0.108 4.371 4.480 -0.001 0.000 0.260 334 M C 2.181 178.427 176.300 -0.091 0.000 1.068 334 M CA 1.485 56.888 55.300 0.171 0.000 1.109 334 M CB -1.491 31.314 32.600 0.342 0.000 1.342 334 M HN 0.570 nan 8.290 nan 0.000 0.405 335 F N 1.600 121.189 119.950 -0.601 0.000 2.091 335 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 335 F C 2.028 177.498 175.800 -0.551 0.000 1.103 335 F CA 1.630 58.975 58.000 -1.092 0.000 1.228 335 F CB -0.567 37.762 39.000 -1.118 0.000 0.984 335 F HN 0.032 nan 8.300 nan 0.000 0.477 336 L N -0.173 120.720 121.223 -0.551 0.000 2.093 336 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 336 L C 2.835 179.443 176.870 -0.436 0.000 1.085 336 L CA 1.113 55.576 54.840 -0.629 0.000 0.755 336 L CB -1.619 40.190 42.059 -0.417 0.000 0.904 336 L HN 0.342 nan 8.230 nan 0.000 0.435 337 G N -0.251 108.405 108.800 -0.240 0.000 2.418 337 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 337 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 337 G C 1.448 176.270 174.900 -0.131 0.000 1.158 337 G CA 0.503 45.528 45.100 -0.126 0.000 0.771 337 G HN 0.386 nan 8.290 nan 0.000 0.545 338 E N 0.014 120.125 120.200 -0.148 0.000 2.110 338 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 338 E C 2.571 178.995 176.600 -0.294 0.000 0.988 338 E CA 0.363 56.656 56.400 -0.178 0.000 0.804 338 E CB -0.191 29.467 29.700 -0.069 0.000 0.745 338 E HN 0.380 nan 8.360 nan 0.000 0.458 339 L N 1.040 121.998 121.223 -0.441 0.000 2.127 339 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 339 L C 2.622 179.263 176.870 -0.382 0.000 1.089 339 L CA 1.368 55.942 54.840 -0.444 0.000 0.757 339 L CB -0.587 41.122 42.059 -0.584 0.000 0.899 339 L HN 0.213 nan 8.230 nan 0.000 0.434 340 S N -0.559 114.844 115.700 -0.495 0.000 2.515 340 S HA -0.050 4.419 4.470 -0.001 0.000 0.231 340 S C 1.824 176.276 174.600 -0.247 0.000 0.987 340 S CA 0.393 58.181 58.200 -0.686 0.000 0.936 340 S CB -0.374 62.246 63.200 -0.966 0.000 0.766 340 S HN 0.400 nan 8.310 nan 0.000 0.528 341 L N 0.501 121.604 121.223 -0.199 0.000 2.201 341 L HA 0.041 4.380 4.340 -0.001 0.000 0.212 341 L C 2.206 179.056 176.870 -0.034 0.000 1.105 341 L CA 0.671 55.441 54.840 -0.117 0.000 0.775 341 L CB -0.392 41.541 42.059 -0.210 0.000 0.913 341 L HN 0.344 nan 8.230 nan 0.000 0.440 342 I N -0.780 119.763 120.570 -0.045 0.000 2.584 342 I HA -0.076 4.094 4.170 -0.001 0.000 0.255 342 I C 0.275 176.448 176.117 0.093 0.000 1.145 342 I CA 1.008 62.310 61.300 0.004 0.000 1.462 342 I CB -0.424 37.526 38.000 -0.084 0.000 1.102 342 I HN 0.155 nan 8.210 nan 0.000 0.433 343 D N 1.416 121.911 120.400 0.158 0.000 2.473 343 D HA 0.361 5.000 4.640 -0.001 0.000 0.226 343 D C 1.097 177.509 176.300 0.188 0.000 1.089 343 D CA 0.006 54.134 54.000 0.213 0.000 0.883 343 D CB 1.996 42.969 40.800 0.289 0.000 1.029 343 D HN -0.009 nan 8.370 nan 0.000 0.517 344 A N 2.808 125.685 122.820 0.094 0.000 1.858 344 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 344 A C 1.279 178.844 177.584 -0.031 0.000 1.190 344 A CA 1.474 53.535 52.037 0.040 0.000 0.617 344 A CB -0.071 18.915 19.000 -0.023 0.000 0.827 344 A HN 0.577 nan 8.150 nan 0.000 0.443 345 D N -1.399 118.963 120.400 -0.063 0.000 4.583 345 D HA -0.243 4.396 4.640 -0.001 0.000 0.265 345 D C -0.675 175.536 176.300 -0.149 0.000 0.609 345 D CA 2.592 56.544 54.000 -0.079 0.000 1.649 345 D CB -2.179 38.612 40.800 -0.016 0.000 0.984 345 D HN 0.546 nan 8.370 nan 0.000 0.385 346 P HA 0.148 nan 4.420 nan 0.000 0.245 346 P C 1.465 178.585 177.300 -0.300 0.000 1.146 346 P CA 0.599 63.494 63.100 -0.341 0.000 0.923 346 P CB -0.064 31.350 31.700 -0.477 0.000 1.081 347 Y N 0.085 120.421 120.300 0.059 0.000 2.421 347 Y HA -0.030 4.519 4.550 -0.001 0.000 0.292 347 Y C 2.161 178.096 175.900 0.058 0.000 1.136 347 Y CA 0.351 58.534 58.100 0.138 0.000 1.255 347 Y CB -1.163 37.364 38.460 0.113 0.000 0.991 347 Y HN -0.161 nan 8.280 nan 0.000 0.552 348 L N 0.490 121.757 121.223 0.073 0.000 2.349 348 L HA -0.201 4.138 4.340 -0.001 0.000 0.220 348 L C 1.903 178.729 176.870 -0.074 0.000 1.130 348 L CA 1.467 56.321 54.840 0.023 0.000 0.791 348 L CB -0.641 41.412 42.059 -0.010 0.000 0.918 348 L HN 0.152 nan 8.230 nan 0.000 0.444 349 K N -1.766 118.481 120.400 -0.255 0.000 2.366 349 K HA -0.049 4.271 4.320 -0.001 0.000 0.198 349 K C -0.378 175.963 176.600 -0.432 0.000 1.044 349 K CA 0.479 56.490 56.287 -0.461 0.000 0.973 349 K CB 0.113 32.087 32.500 -0.877 0.000 0.767 349 K HN 0.147 nan 8.250 nan 0.000 0.475 350 Y N 0.510 120.811 120.300 0.002 0.000 2.377 350 Y HA 0.283 4.832 4.550 -0.001 0.000 0.339 350 Y C 0.307 176.201 175.900 -0.010 0.000 1.011 350 Y CA -1.210 56.878 58.100 -0.019 0.000 1.093 350 Y CB 0.857 39.316 38.460 -0.001 0.000 1.201 350 Y HN -0.210 nan 8.280 nan 0.000 0.455 351 L N 5.048 126.336 121.223 0.107 0.000 2.506 351 L HA 0.020 4.359 4.340 -0.001 0.000 0.281 351 L C -1.271 175.612 176.870 0.021 0.000 1.228 351 L CA -1.206 53.663 54.840 0.048 0.000 0.850 351 L CB 0.362 42.426 42.059 0.008 0.000 1.110 351 L HN 0.497 nan 8.230 nan 0.000 0.496 352 P HA -0.184 nan 4.420 nan 0.000 0.217 352 P C 1.485 178.696 177.300 -0.148 0.000 1.148 352 P CA 1.453 64.574 63.100 0.034 0.000 0.828 352 P CB 0.034 31.847 31.700 0.189 0.000 0.783 353 S N -1.235 114.153 115.700 -0.519 0.000 2.383 353 S HA -0.100 4.369 4.470 -0.001 0.000 0.227 353 S C 1.969 176.532 174.600 -0.063 0.000 1.026 353 S CA 1.365 59.142 58.200 -0.704 0.000 0.981 353 S CB -1.701 60.983 63.200 -0.861 0.000 0.818 353 S HN 0.000 nan 8.310 nan 0.000 0.472 354 V N 2.378 122.203 119.914 -0.148 0.000 2.323 354 V HA -0.033 4.086 4.120 -0.001 0.000 0.244 354 V C 2.467 178.433 176.094 -0.214 0.000 1.041 354 V CA 1.464 63.585 62.300 -0.298 0.000 1.025 354 V CB -0.830 30.797 31.823 -0.327 0.000 0.656 354 V HN 0.454 nan 8.190 nan 0.000 0.451 355 I N 0.973 121.469 120.570 -0.124 0.000 2.248 355 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 355 I C 2.665 178.746 176.117 -0.059 0.000 1.107 355 I CA 1.688 62.920 61.300 -0.114 0.000 1.373 355 I CB -0.612 37.359 38.000 -0.049 0.000 1.055 355 I HN 0.319 nan 8.210 nan 0.000 0.418 356 A N 0.959 123.792 122.820 0.022 0.000 1.930 356 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 356 A C 2.446 180.235 177.584 0.342 0.000 1.175 356 A CA 1.657 53.778 52.037 0.140 0.000 0.627 356 A CB -1.285 17.744 19.000 0.048 0.000 0.815 356 A HN 0.451 nan 8.150 nan 0.000 0.443 357 G N -0.193 108.756 108.800 0.248 0.000 2.480 357 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.216 357 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.216 357 G C 1.802 176.527 174.900 -0.292 0.000 1.200 357 G CA 1.686 46.661 45.100 -0.207 0.000 0.782 357 G HN 0.804 nan 8.290 nan 0.000 0.554 358 A N 1.087 123.756 122.820 -0.251 0.000 1.902 358 A HA 0.239 4.558 4.320 -0.001 0.000 0.217 358 A C 2.836 180.411 177.584 -0.014 0.000 1.181 358 A CA 2.458 54.381 52.037 -0.190 0.000 0.623 358 A CB -0.865 17.992 19.000 -0.238 0.000 0.818 358 A HN 0.886 nan 8.150 nan 0.000 0.443 359 A N -1.248 121.591 122.820 0.031 0.000 1.902 359 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 359 A C 2.028 179.761 177.584 0.248 0.000 1.181 359 A CA 1.672 53.759 52.037 0.083 0.000 0.623 359 A CB -0.696 18.340 19.000 0.061 0.000 0.818 359 A HN 0.593 nan 8.150 nan 0.000 0.443 360 F N 0.337 120.418 119.950 0.218 0.000 2.051 360 F HA -0.168 4.358 4.527 -0.001 0.000 0.296 360 F C 2.193 178.175 175.800 0.304 0.000 1.122 360 F CA 2.038 60.254 58.000 0.360 0.000 1.201 360 F CB -1.128 38.215 39.000 0.573 0.000 0.978 360 F HN 0.532 nan 8.300 nan 0.000 0.472 361 H N -0.334 118.846 119.070 0.184 0.000 2.265 361 H HA -0.244 4.311 4.556 -0.001 0.000 0.293 361 H C 2.155 177.491 175.328 0.013 0.000 1.089 361 H CA 2.714 58.791 56.048 0.049 0.000 1.244 361 H CB -0.701 29.050 29.762 -0.018 0.000 1.355 361 H HN 0.300 nan 8.280 nan 0.000 0.485 362 L N 0.359 121.624 121.223 0.070 0.000 2.083 362 L HA -0.015 4.324 4.340 -0.001 0.000 0.209 362 L C 2.492 179.390 176.870 0.048 0.000 1.083 362 L CA 1.928 56.797 54.840 0.047 0.000 0.752 362 L CB -1.279 40.836 42.059 0.094 0.000 0.899 362 L HN 0.460 nan 8.230 nan 0.000 0.433 363 A N -0.720 122.117 122.820 0.029 0.000 1.883 363 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 363 A C 2.184 179.742 177.584 -0.044 0.000 1.186 363 A CA 1.852 53.907 52.037 0.029 0.000 0.624 363 A CB -0.940 18.119 19.000 0.097 0.000 0.822 363 A HN 0.411 nan 8.150 nan 0.000 0.444 364 L N -1.647 119.468 121.223 -0.180 0.000 2.012 364 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 364 L C 2.340 179.123 176.870 -0.145 0.000 1.073 364 L CA 2.244 56.943 54.840 -0.235 0.000 0.748 364 L CB -1.460 40.367 42.059 -0.386 0.000 0.891 364 L HN 0.605 nan 8.230 nan 0.000 0.431 365 Y N 0.086 120.203 120.300 -0.306 0.000 2.145 365 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 365 Y C 2.549 178.382 175.900 -0.113 0.000 1.145 365 Y CA 2.400 60.351 58.100 -0.248 0.000 1.148 365 Y CB -0.520 37.719 38.460 -0.368 0.000 0.981 365 Y HN 0.170 nan 8.280 nan 0.000 0.507 366 T N -0.485 114.100 114.554 0.053 0.000 2.720 366 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 366 T C 1.934 176.604 174.700 -0.049 0.000 1.037 366 T CA 1.843 63.972 62.100 0.047 0.000 1.144 366 T CB -0.623 68.374 68.868 0.216 0.000 0.864 366 T HN 0.222 nan 8.240 nan 0.000 0.444 367 V N 1.212 121.097 119.914 -0.049 0.000 2.599 367 V HA -0.005 4.114 4.120 -0.001 0.000 0.245 367 V C 2.590 178.630 176.094 -0.090 0.000 1.046 367 V CA 1.827 64.098 62.300 -0.048 0.000 1.065 367 V CB -0.260 31.542 31.823 -0.035 0.000 0.703 367 V HN 0.715 nan 8.190 nan 0.000 0.464 368 T N -4.398 110.080 114.554 -0.127 0.000 3.004 368 T HA 0.338 4.687 4.350 -0.001 0.000 0.266 368 T C 1.567 176.167 174.700 -0.167 0.000 0.986 368 T CA 0.978 63.004 62.100 -0.123 0.000 0.902 368 T CB 0.963 69.773 68.868 -0.096 0.000 1.118 368 T HN 0.821 nan 8.240 nan 0.000 0.522 369 G N 1.861 110.492 108.800 -0.281 0.000 2.196 369 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.268 369 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.268 369 G C 0.088 174.895 174.900 -0.155 0.000 0.975 369 G CA 0.749 45.628 45.100 -0.369 0.000 0.648 369 G HN 0.776 nan 8.290 nan 0.000 0.538 370 Q N -0.133 119.613 119.800 -0.091 0.000 2.544 370 Q HA 0.667 5.006 4.340 -0.001 0.000 0.194 370 Q C 0.254 176.265 176.000 0.017 0.000 1.104 370 Q CA 0.333 56.126 55.803 -0.017 0.000 1.131 370 Q CB 0.734 29.455 28.738 -0.029 0.000 1.210 370 Q HN 0.250 nan 8.270 nan 0.000 0.639 371 S N -1.080 114.663 115.700 0.071 0.000 2.569 371 S HA 0.205 4.674 4.470 -0.001 0.000 0.280 371 S C -1.640 173.140 174.600 0.301 0.000 1.111 371 S CA -0.778 57.546 58.200 0.207 0.000 0.887 371 S CB 0.690 64.072 63.200 0.303 0.000 1.095 371 S HN 0.637 nan 8.310 nan 0.000 0.476 372 W N 6.135 127.623 121.300 0.314 0.000 2.525 372 W HA -0.035 4.624 4.660 -0.002 0.000 0.347 372 W C -2.499 174.096 176.519 0.127 0.000 0.931 372 W CA -0.434 57.036 57.345 0.209 0.000 0.997 372 W CB 0.247 29.813 29.460 0.176 0.000 1.054 372 W HN 0.428 nan 8.180 nan 0.000 0.570 373 P HA 0.019 nan 4.420 nan 0.000 0.278 373 P C 0.223 177.340 177.300 -0.306 0.000 1.238 373 P CA 0.236 63.242 63.100 -0.157 0.000 0.794 373 P CB 1.174 32.837 31.700 -0.062 0.000 0.955 374 E N 1.803 121.916 120.200 -0.144 0.000 2.085 374 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 374 E C 1.904 178.417 176.600 -0.144 0.000 0.994 374 E CA 2.224 58.550 56.400 -0.122 0.000 0.801 374 E CB -0.557 29.117 29.700 -0.044 0.000 0.743 374 E HN 0.517 nan 8.360 nan 0.000 0.453 375 S N -0.241 115.403 115.700 -0.093 0.000 2.402 375 S HA -0.197 4.272 4.470 -0.001 0.000 0.233 375 S C 1.960 176.451 174.600 -0.183 0.000 1.030 375 S CA 1.181 59.366 58.200 -0.025 0.000 1.003 375 S CB -0.389 62.907 63.200 0.161 0.000 0.813 375 S HN 0.268 nan 8.310 nan 0.000 0.477 376 L N 0.258 121.191 121.223 -0.483 0.000 2.249 376 L HA 0.215 4.554 4.340 -0.001 0.000 0.207 376 L C 2.445 178.930 176.870 -0.640 0.000 1.090 376 L CA 0.487 54.810 54.840 -0.861 0.000 0.802 376 L CB -0.393 40.762 42.059 -1.507 0.000 0.947 376 L HN 0.273 nan 8.230 nan 0.000 0.453 377 I N -0.036 120.217 120.570 -0.529 0.000 2.151 377 I HA -0.359 3.810 4.170 -0.001 0.000 0.243 377 I C 2.656 178.727 176.117 -0.077 0.000 1.080 377 I CA 1.540 62.768 61.300 -0.120 0.000 1.339 377 I CB -0.246 37.731 38.000 -0.037 0.000 1.039 377 I HN 0.214 nan 8.210 nan 0.000 0.409 378 R N 0.535 120.968 120.500 -0.112 0.000 2.062 378 R HA -0.137 4.202 4.340 -0.001 0.000 0.229 378 R C 2.312 178.562 176.300 -0.083 0.000 1.128 378 R CA 1.172 57.233 56.100 -0.065 0.000 0.960 378 R CB -0.286 29.988 30.300 -0.042 0.000 0.855 378 R HN 0.184 nan 8.270 nan 0.000 0.432 379 K N -0.003 120.311 120.400 -0.143 0.000 2.032 379 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 379 K C 1.858 178.362 176.600 -0.160 0.000 1.048 379 K CA 2.108 58.286 56.287 -0.181 0.000 0.927 379 K CB -0.065 32.236 32.500 -0.332 0.000 0.712 379 K HN 0.351 nan 8.250 nan 0.000 0.441 380 T N -3.949 110.487 114.554 -0.198 0.000 3.051 380 T HA 0.171 4.520 4.350 -0.001 0.000 0.255 380 T C 1.327 175.794 174.700 -0.388 0.000 1.085 380 T CA 0.521 62.475 62.100 -0.244 0.000 1.109 380 T CB 0.211 68.925 68.868 -0.256 0.000 0.921 380 T HN 0.391 nan 8.240 nan 0.000 0.488 381 G N 0.889 109.594 108.800 -0.160 0.000 2.160 381 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.251 381 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.251 381 G C -0.378 174.566 174.900 0.072 0.000 1.008 381 G CA 0.146 45.214 45.100 -0.053 0.000 0.724 381 G HN 0.592 nan 8.290 nan 0.000 0.514 382 Y N 1.667 122.068 120.300 0.170 0.000 2.342 382 Y HA 0.549 5.098 4.550 -0.001 0.000 0.338 382 Y C 1.269 177.324 175.900 0.259 0.000 0.965 382 Y CA -1.078 57.118 58.100 0.160 0.000 1.159 382 Y CB 0.843 39.376 38.460 0.122 0.000 1.157 382 Y HN 0.316 nan 8.280 nan 0.000 0.486 383 T N -0.122 114.606 114.554 0.290 0.000 2.898 383 T HA 0.106 4.455 4.350 -0.001 0.000 0.301 383 T C 1.290 176.062 174.700 0.120 0.000 1.049 383 T CA -0.731 61.504 62.100 0.226 0.000 1.095 383 T CB 0.927 69.864 68.868 0.115 0.000 0.976 383 T HN 0.541 nan 8.240 nan 0.000 0.539 384 L N 0.812 122.121 121.223 0.143 0.000 2.089 384 L HA -0.098 4.241 4.340 -0.001 0.000 0.213 384 L C 2.496 179.267 176.870 -0.165 0.000 1.079 384 L CA 2.175 56.959 54.840 -0.093 0.000 0.758 384 L CB -1.316 40.719 42.059 -0.040 0.000 0.891 384 L HN 0.985 nan 8.230 nan 0.000 0.433 385 E N -0.690 119.465 120.200 -0.074 0.000 2.047 385 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 385 E C 2.308 178.845 176.600 -0.107 0.000 0.987 385 E CA 1.506 57.856 56.400 -0.084 0.000 0.799 385 E CB -0.282 29.396 29.700 -0.037 0.000 0.752 385 E HN 0.686 nan 8.360 nan 0.000 0.449 386 S N 0.184 115.834 115.700 -0.084 0.000 2.419 386 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 386 S C 1.892 176.359 174.600 -0.222 0.000 1.019 386 S CA 1.176 59.310 58.200 -0.110 0.000 0.982 386 S CB -0.580 62.593 63.200 -0.046 0.000 0.789 386 S HN 0.356 nan 8.310 nan 0.000 0.490 387 L N 0.784 121.821 121.223 -0.310 0.000 2.552 387 L HA 0.142 4.482 4.340 -0.001 0.000 0.227 387 L C 2.618 179.290 176.870 -0.330 0.000 1.146 387 L CA 0.590 55.184 54.840 -0.411 0.000 0.858 387 L CB -0.470 41.242 42.059 -0.578 0.000 0.969 387 L HN 0.334 nan 8.230 nan 0.000 0.451 388 K N 1.055 121.309 120.400 -0.244 0.000 2.009 388 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 388 K C -0.412 176.099 176.600 -0.148 0.000 1.049 388 K CA 1.516 57.688 56.287 -0.191 0.000 0.929 388 K CB -0.730 31.687 32.500 -0.139 0.000 0.714 388 K HN 0.160 nan 8.250 nan 0.000 0.440 389 P HA -0.206 nan 4.420 nan 0.000 0.214 389 P C 1.671 178.895 177.300 -0.127 0.000 1.163 389 P CA 1.238 64.311 63.100 -0.044 0.000 0.889 389 P CB -0.207 31.518 31.700 0.041 0.000 0.790 390 C N -1.331 117.757 119.300 -0.355 0.000 2.440 390 C HA -0.024 4.435 4.460 -0.001 0.000 0.278 390 C C 2.531 177.318 174.990 -0.339 0.000 1.295 390 C CA 0.326 58.907 59.018 -0.728 0.000 1.738 390 C CB -2.070 25.014 27.740 -1.093 0.000 1.987 390 C HN 0.063 nan 8.230 nan 0.000 0.492 391 L N 1.129 122.200 121.223 -0.254 0.000 2.131 391 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 391 L C 2.439 179.289 176.870 -0.033 0.000 1.092 391 L CA 1.954 56.707 54.840 -0.144 0.000 0.759 391 L CB -0.787 41.153 42.059 -0.199 0.000 0.903 391 L HN 0.381 nan 8.230 nan 0.000 0.435 392 M N -1.685 117.894 119.600 -0.036 0.000 2.229 392 M HA -0.163 4.316 4.480 -0.001 0.000 0.264 392 M C 1.641 177.977 176.300 0.059 0.000 1.063 392 M CA 1.244 56.567 55.300 0.038 0.000 1.114 392 M CB -0.732 31.875 32.600 0.012 0.000 1.387 392 M HN 0.190 nan 8.290 nan 0.000 0.420 393 D N 0.893 121.312 120.400 0.030 0.000 2.097 393 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 393 D C 2.026 178.437 176.300 0.184 0.000 0.984 393 D CA 1.083 55.117 54.000 0.056 0.000 0.826 393 D CB -0.174 40.618 40.800 -0.014 0.000 0.973 393 D HN 0.189 nan 8.370 nan 0.000 0.460 394 L N 0.682 122.022 121.223 0.196 0.000 2.083 394 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 394 L C 2.221 179.221 176.870 0.217 0.000 1.083 394 L CA 1.641 56.593 54.840 0.186 0.000 0.752 394 L CB -0.645 41.438 42.059 0.039 0.000 0.899 394 L HN 0.204 nan 8.230 nan 0.000 0.433 395 H N -1.802 117.328 119.070 0.100 0.000 2.357 395 H HA -0.132 4.423 4.556 -0.001 0.000 0.301 395 H C 1.899 177.307 175.328 0.134 0.000 1.082 395 H CA 1.110 57.242 56.048 0.140 0.000 1.342 395 H CB 0.490 30.298 29.762 0.078 0.000 1.389 395 H HN 0.339 nan 8.280 nan 0.000 0.511 396 Q N 0.173 119.965 119.800 -0.012 0.000 2.084 396 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 396 Q C 2.369 178.391 176.000 0.036 0.000 0.978 396 Q CA 1.734 57.496 55.803 -0.069 0.000 0.844 396 Q CB -0.734 27.992 28.738 -0.020 0.000 0.898 396 Q HN 0.488 nan 8.270 nan 0.000 0.426 397 T N 0.929 115.559 114.554 0.127 0.000 2.720 397 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 397 T C 1.544 176.345 174.700 0.169 0.000 1.037 397 T CA 1.387 63.579 62.100 0.154 0.000 1.144 397 T CB -0.426 68.557 68.868 0.192 0.000 0.864 397 T HN 0.258 nan 8.240 nan 0.000 0.444 398 Y N 1.981 122.291 120.300 0.016 0.000 2.114 398 Y HA -0.065 4.485 4.550 -0.001 0.000 0.284 398 Y C 2.088 178.025 175.900 0.061 0.000 1.143 398 Y CA 0.737 58.861 58.100 0.039 0.000 1.135 398 Y CB -1.051 37.473 38.460 0.105 0.000 0.980 398 Y HN 0.160 nan 8.280 nan 0.000 0.499 399 L N -0.041 121.202 121.223 0.033 0.000 1.990 399 L HA -0.299 4.040 4.340 -0.001 0.000 0.213 399 L C 2.278 179.149 176.870 0.002 0.000 1.072 399 L CA 2.192 56.978 54.840 -0.090 0.000 0.755 399 L CB -0.541 41.412 42.059 -0.176 0.000 0.889 399 L HN 0.043 nan 8.230 nan 0.000 0.432 400 K N -0.424 120.003 120.400 0.045 0.000 2.486 400 K HA 0.061 4.380 4.320 -0.001 0.000 0.194 400 K C 2.021 178.702 176.600 0.133 0.000 1.033 400 K CA 0.579 56.911 56.287 0.075 0.000 1.004 400 K CB -0.056 32.488 32.500 0.074 0.000 0.798 400 K HN 0.267 nan 8.250 nan 0.000 0.495 401 A N 2.240 125.158 122.820 0.163 0.000 1.903 401 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 401 A C -0.580 177.118 177.584 0.190 0.000 1.191 401 A CA 1.434 53.584 52.037 0.189 0.000 0.638 401 A CB -1.473 17.678 19.000 0.251 0.000 0.823 401 A HN 0.170 nan 8.150 nan 0.000 0.451 402 P HA -0.077 nan 4.420 nan 0.000 0.225 402 P C 0.972 178.344 177.300 0.119 0.000 1.148 402 P CA 1.139 64.319 63.100 0.134 0.000 0.779 402 P CB 0.061 31.820 31.700 0.099 0.000 0.780 403 Q N -2.562 117.309 119.800 0.119 0.000 2.282 403 Q HA 0.077 4.417 4.340 -0.001 0.000 0.206 403 Q C 0.320 176.389 176.000 0.114 0.000 0.878 403 Q CA -0.001 55.857 55.803 0.092 0.000 0.944 403 Q CB -0.723 28.050 28.738 0.060 0.000 1.100 403 Q HN 0.414 nan 8.270 nan 0.000 0.509 404 H N -1.233 117.873 119.070 0.059 0.000 2.629 404 H HA 0.331 4.886 4.556 -0.001 0.000 0.357 404 H C 1.083 176.443 175.328 0.054 0.000 1.121 404 H CA 0.396 56.477 56.048 0.055 0.000 1.406 404 H CB 1.277 31.077 29.762 0.063 0.000 1.456 404 H HN 0.141 nan 8.280 nan 0.000 0.579 405 A N 3.326 126.105 122.820 -0.068 0.000 2.076 405 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 405 A C 0.601 178.316 177.584 0.217 0.000 1.160 405 A CA 1.078 53.147 52.037 0.053 0.000 0.653 405 A CB -0.138 18.831 19.000 -0.053 0.000 0.801 405 A HN 0.722 nan 8.150 nan 0.000 0.455 406 Q N -0.785 119.320 119.800 0.508 0.000 2.316 406 Q HA 0.521 4.860 4.340 -0.001 0.000 0.264 406 Q C 0.017 176.125 176.000 0.180 0.000 0.987 406 Q CA -0.176 55.806 55.803 0.298 0.000 0.852 406 Q CB 1.656 30.541 28.738 0.244 0.000 1.287 406 Q HN 0.281 nan 8.270 nan 0.000 0.448 407 Q N 0.369 120.252 119.800 0.138 0.000 2.140 407 Q HA 0.219 4.558 4.340 -0.001 0.000 0.227 407 Q C 0.578 176.651 176.000 0.122 0.000 0.798 407 Q CA 0.100 55.980 55.803 0.127 0.000 0.987 407 Q CB 1.005 29.816 28.738 0.123 0.000 1.161 407 Q HN 0.554 nan 8.270 nan 0.000 0.480 408 S N 0.910 116.677 115.700 0.111 0.000 2.382 408 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 408 S C 1.933 176.615 174.600 0.137 0.000 1.027 408 S CA 0.935 59.201 58.200 0.109 0.000 0.991 408 S CB 0.004 63.261 63.200 0.094 0.000 0.823 408 S HN 0.313 nan 8.310 nan 0.000 0.469 409 I N 1.192 121.856 120.570 0.157 0.000 2.133 409 I HA -0.183 3.986 4.170 -0.001 0.000 0.238 409 I C 2.653 179.006 176.117 0.393 0.000 1.074 409 I CA 1.080 62.542 61.300 0.269 0.000 1.342 409 I CB -0.365 37.739 38.000 0.173 0.000 1.053 409 I HN 0.152 nan 8.210 nan 0.000 0.404 410 R N 0.688 121.409 120.500 0.369 0.000 2.168 410 R HA -0.260 4.079 4.340 -0.001 0.000 0.242 410 R C 2.274 178.667 176.300 0.155 0.000 1.123 410 R CA 2.036 58.295 56.100 0.265 0.000 0.928 410 R CB -0.601 29.831 30.300 0.220 0.000 0.873 410 R HN 0.359 nan 8.270 nan 0.000 0.434 411 E N 0.472 120.752 120.200 0.134 0.000 2.130 411 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 411 E C 1.857 178.510 176.600 0.088 0.000 0.998 411 E CA 1.135 57.591 56.400 0.094 0.000 0.806 411 E CB -0.195 29.554 29.700 0.082 0.000 0.738 411 E HN 0.360 nan 8.360 nan 0.000 0.459 412 K N -0.122 120.345 120.400 0.112 0.000 2.057 412 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 412 K C 1.356 177.958 176.600 0.003 0.000 1.050 412 K CA 0.975 57.296 56.287 0.057 0.000 0.935 412 K CB -0.142 32.383 32.500 0.042 0.000 0.715 412 K HN 0.103 nan 8.250 nan 0.000 0.439 413 Y N 1.103 121.386 120.300 -0.028 0.000 2.462 413 Y HA 0.112 4.661 4.550 -0.001 0.000 0.293 413 Y C 1.102 176.957 175.900 -0.076 0.000 1.195 413 Y CA 0.386 58.409 58.100 -0.129 0.000 1.276 413 Y CB 0.472 38.691 38.460 -0.403 0.000 1.082 413 Y HN 0.025 nan 8.280 nan 0.000 0.514 414 K N -0.312 120.130 120.400 0.069 0.000 2.393 414 K HA -0.004 4.315 4.320 -0.001 0.000 0.193 414 K C 0.636 177.264 176.600 0.046 0.000 1.026 414 K CA -0.107 56.205 56.287 0.042 0.000 1.064 414 K CB 0.193 32.712 32.500 0.031 0.000 0.833 414 K HN 0.215 nan 8.250 nan 0.000 0.521 415 N N 0.885 119.624 118.700 0.065 0.000 2.340 415 N HA -0.064 4.675 4.740 -0.001 0.000 0.236 415 N C 0.959 176.446 175.510 -0.038 0.000 1.296 415 N CA 0.298 53.350 53.050 0.004 0.000 0.896 415 N CB 0.972 39.443 38.487 -0.027 0.000 1.127 415 N HN 0.059 nan 8.380 nan 0.000 0.442 416 S N 1.614 117.255 115.700 -0.098 0.000 2.436 416 S HA -0.082 4.388 4.470 -0.001 0.000 0.228 416 S C 1.705 176.128 174.600 -0.295 0.000 1.014 416 S CA 0.482 58.600 58.200 -0.136 0.000 0.950 416 S CB -0.074 63.065 63.200 -0.101 0.000 0.784 416 S HN 0.681 nan 8.310 nan 0.000 0.504 417 K N 0.328 120.517 120.400 -0.352 0.000 2.173 417 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 417 K C 0.253 176.446 176.600 -0.677 0.000 1.046 417 K CA 1.439 57.400 56.287 -0.543 0.000 0.929 417 K CB -0.231 31.860 32.500 -0.681 0.000 0.720 417 K HN 0.558 nan 8.250 nan 0.000 0.453 418 Y N 0.341 120.476 120.300 -0.276 0.000 2.681 418 Y HA 0.178 4.728 4.550 -0.001 0.000 0.267 418 Y C -0.310 175.586 175.900 -0.006 0.000 1.166 418 Y CA -0.509 57.525 58.100 -0.110 0.000 1.209 418 Y CB -0.152 38.270 38.460 -0.063 0.000 1.161 418 Y HN 0.153 nan 8.280 nan 0.000 0.534 419 H N -1.502 117.634 119.070 0.110 0.000 2.781 419 H HA -0.221 4.334 4.556 -0.001 0.000 0.301 419 H C 1.728 177.101 175.328 0.075 0.000 1.124 419 H CA 0.775 56.869 56.048 0.075 0.000 1.154 419 H CB -1.642 28.164 29.762 0.072 0.000 1.355 419 H HN 0.633 nan 8.280 nan 0.000 0.385 420 G N 0.000 108.873 108.800 0.122 0.000 2.337 420 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.290 420 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.290 420 G C 1.343 176.282 174.900 0.066 0.000 1.003 420 G CA 1.662 46.814 45.100 0.086 0.000 0.825 420 G HN 0.899 nan 8.290 nan 0.000 0.509 421 V N -1.519 118.454 119.914 0.098 0.000 2.688 421 V HA -0.125 3.994 4.120 -0.001 0.000 0.256 421 V C 2.638 178.672 176.094 -0.101 0.000 1.084 421 V CA 2.622 64.946 62.300 0.040 0.000 1.103 421 V CB -0.741 31.130 31.823 0.080 0.000 0.688 421 V HN 1.246 nan 8.190 nan 0.000 0.480 422 S N -0.456 115.075 115.700 -0.282 0.000 2.607 422 S HA 0.176 4.645 4.470 -0.001 0.000 0.224 422 S C 1.578 176.115 174.600 -0.106 0.000 0.969 422 S CA 0.830 58.725 58.200 -0.508 0.000 0.927 422 S CB -0.457 62.204 63.200 -0.899 0.000 0.772 422 S HN 0.628 nan 8.310 nan 0.000 0.533 423 L N 0.034 121.239 121.223 -0.030 0.000 2.202 423 L HA 0.257 4.596 4.340 -0.001 0.000 0.205 423 L C 0.666 177.565 176.870 0.047 0.000 1.083 423 L CA -0.233 54.619 54.840 0.021 0.000 0.790 423 L CB -0.434 41.638 42.059 0.022 0.000 0.942 423 L HN 0.270 nan 8.230 nan 0.000 0.452 424 L N 0.857 122.118 121.223 0.064 0.000 2.557 424 L HA -0.193 4.146 4.340 -0.001 0.000 0.308 424 L C 0.229 177.149 176.870 0.085 0.000 1.283 424 L CA 0.952 55.843 54.840 0.085 0.000 0.847 424 L CB -0.576 41.562 42.059 0.131 0.000 1.088 424 L HN 0.196 nan 8.230 nan 0.000 0.537 425 N N 3.201 121.927 118.700 0.043 0.000 2.425 425 N HA 0.372 5.111 4.740 -0.001 0.000 0.268 425 N C -2.326 173.145 175.510 -0.065 0.000 0.991 425 N CA -1.131 51.908 53.050 -0.017 0.000 0.931 425 N CB 0.956 39.437 38.487 -0.009 0.000 1.130 425 N HN 0.450 nan 8.380 nan 0.000 0.493 426 P HA 0.141 nan 4.420 nan 0.000 0.271 426 P C -2.666 174.585 177.300 -0.082 0.000 1.218 426 P CA -1.054 61.797 63.100 -0.415 0.000 0.780 426 P CB -0.066 31.035 31.700 -0.998 0.000 0.901 427 P HA 0.066 nan 4.420 nan 0.000 0.271 427 P C 0.772 178.206 177.300 0.223 0.000 1.226 427 P CA 0.016 63.201 63.100 0.142 0.000 0.765 427 P CB 0.662 32.520 31.700 0.262 0.000 0.835 428 E N 1.959 122.251 120.200 0.152 0.000 2.333 428 E HA -0.098 4.251 4.350 -0.001 0.000 0.198 428 E C 0.280 177.026 176.600 0.243 0.000 1.007 428 E CA 0.594 57.094 56.400 0.167 0.000 0.845 428 E CB 0.109 29.857 29.700 0.080 0.000 0.766 428 E HN 0.425 nan 8.360 nan 0.000 0.507 429 T N -1.577 113.096 114.554 0.198 0.000 2.864 429 T HA 0.391 4.741 4.350 -0.001 0.000 0.299 429 T C -0.009 174.680 174.700 -0.018 0.000 1.166 429 T CA -0.898 61.284 62.100 0.137 0.000 1.007 429 T CB 1.576 70.505 68.868 0.101 0.000 1.219 429 T HN 0.126 nan 8.240 nan 0.000 0.506 430 L N 1.664 122.795 121.223 -0.153 0.000 2.701 430 L HA 0.452 4.792 4.340 -0.001 0.000 0.238 430 L C 0.743 177.426 176.870 -0.312 0.000 1.106 430 L CA 0.052 54.642 54.840 -0.416 0.000 0.898 430 L CB -0.122 41.685 42.059 -0.420 0.000 1.188 430 L HN 0.859 nan 8.230 nan 0.000 0.508 431 N N 1.296 119.942 118.700 -0.091 0.000 2.708 431 N HA -0.168 4.572 4.740 -0.001 0.000 0.255 431 N C -0.657 174.817 175.510 -0.061 0.000 1.046 431 N CA -0.018 53.014 53.050 -0.029 0.000 0.715 431 N CB -0.352 38.165 38.487 0.049 0.000 0.895 431 N HN 0.074 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.181 121.223 -0.070 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 432 L CB 0.000 41.982 42.059 -0.129 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502