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 3dzo_1_A DATA FIRST_RESID 190 DATA SEQUENCE NLYFQGFRGT DPGDVVIEEL FNRIPQANVR TTSEYXXXAA DSLVSTSLWN DATA SEQUENCE TGQPFRVESE LGERPRTLVR GTVLGQEDPY AYLEATDQET GESFEVHVPY DATA SEQUENCE FTERXXXXAI KQMKEEVLRL RLLRGIKNQK QAKVHLRFIF PFDLVKDPQX DATA SEQUENCE XXXXXXXXXX XXXXVLSRFF LYPRMQSNLQ TFGEVLLSHS STHKSLVHHA DATA SEQUENCE RLQLTLQVIR LLASLHHYGL VHTYLRPVDI VLDQRGGVFL TGFEHLVRDG DATA SEQUENCE ASAVSPIGRG FAPPETTAER MLPFGQHHPT LMTFAFDTWT LGLAIYWIWc DATA SEQUENCE ADLPNTDDAA LGGSEWIFRS cKNIPQPVRA LLEGFLRYPK EDRLLPLQAM DATA SEQUENCE ETPEYEQLRT ELSAALPLYQ 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 190 N HA 0.000 nan 4.740 nan 0.000 0.220 190 N C 0.000 175.519 175.510 0.014 0.000 1.280 190 N CA 0.000 53.061 53.050 0.018 0.000 0.885 190 N CB 0.000 38.495 38.487 0.014 0.000 1.341 191 L N 0.332 121.566 121.223 0.018 0.000 2.350 191 L HA 0.707 4.667 4.340 -0.635 0.000 0.275 191 L C -0.350 176.526 176.870 0.010 0.000 1.099 191 L CA -0.609 54.236 54.840 0.008 0.000 0.808 191 L CB 0.383 42.447 42.059 0.009 0.000 1.149 191 L HN 0.300 nan 8.230 nan 0.000 0.442 192 Y N 4.557 124.851 120.300 -0.010 0.000 2.555 192 Y HA 0.384 4.554 4.550 -0.635 0.000 0.326 192 Y C -0.855 175.018 175.900 -0.044 0.000 0.984 192 Y CA -1.227 56.868 58.100 -0.007 0.000 1.298 192 Y CB 0.534 38.986 38.460 -0.013 0.000 1.094 192 Y HN 0.730 nan 8.280 nan 0.000 0.500 193 F N 4.236 124.055 119.950 -0.218 0.000 2.572 193 F HA 0.459 4.604 4.527 -0.636 0.000 0.370 193 F C -0.016 175.683 175.800 -0.169 0.000 1.103 193 F CA 0.241 58.052 58.000 -0.315 0.000 1.286 193 F CB 0.866 39.427 39.000 -0.732 0.000 1.105 193 F HN 0.609 nan 8.300 nan 0.000 0.583 194 Q N 4.193 123.350 119.800 -1.072 0.000 2.423 194 Q HA 0.444 4.403 4.340 -0.635 0.000 0.278 194 Q C -0.075 175.165 176.000 -1.268 0.000 1.097 194 Q CA -0.705 54.617 55.803 -0.801 0.000 0.809 194 Q CB 1.905 30.379 28.738 -0.440 0.000 1.391 194 Q HN 0.895 nan 8.270 nan 0.000 0.428 195 G N 0.151 108.508 108.800 -0.737 0.000 2.537 195 G HA2 0.559 4.138 3.960 -0.635 0.000 0.297 195 G HA3 0.559 4.138 3.960 -0.635 0.000 0.297 195 G C -0.780 173.796 174.900 -0.539 0.000 1.310 195 G CA -0.466 44.130 45.100 -0.839 0.000 1.027 195 G HN 0.332 nan 8.290 nan 0.000 0.505 196 F N -0.825 118.955 119.950 -0.283 0.000 2.443 196 F HA 0.319 4.464 4.527 -0.637 0.000 0.353 196 F C 1.620 177.391 175.800 -0.047 0.000 1.101 196 F CA -0.460 57.450 58.000 -0.150 0.000 1.226 196 F CB 1.311 40.223 39.000 -0.147 0.000 1.140 196 F HN 0.156 nan 8.300 nan 0.000 0.557 197 R N 1.630 122.209 120.500 0.132 0.000 3.541 197 R HA 0.297 4.256 4.340 -0.635 0.000 0.277 197 R C 1.153 177.523 176.300 0.117 0.000 1.539 197 R CA 0.077 56.244 56.100 0.111 0.000 1.338 197 R CB -0.545 29.791 30.300 0.060 0.000 1.343 197 R HN 1.118 nan 8.270 nan 0.000 0.623 198 G N -0.619 108.269 108.800 0.148 0.000 2.184 198 G HA2 -0.268 3.311 3.960 -0.635 0.000 0.264 198 G HA3 -0.268 3.311 3.960 -0.635 0.000 0.264 198 G C 0.365 175.310 174.900 0.076 0.000 0.975 198 G CA 0.711 45.877 45.100 0.110 0.000 0.642 198 G HN 0.692 nan 8.290 nan 0.000 0.536 199 T N -0.565 114.048 114.554 0.098 0.000 2.923 199 T HA 0.537 4.506 4.350 -0.635 0.000 0.311 199 T C -2.338 172.433 174.700 0.118 0.000 1.183 199 T CA 0.125 62.267 62.100 0.070 0.000 1.020 199 T CB 2.185 71.085 68.868 0.053 0.000 1.165 199 T HN 0.246 nan 8.240 nan 0.000 0.482 200 D N 2.559 123.001 120.400 0.071 0.000 2.819 200 D HA 0.380 4.639 4.640 -0.635 0.000 0.232 200 D C -1.983 174.331 176.300 0.023 0.000 1.160 200 D CA -2.001 52.048 54.000 0.081 0.000 0.858 200 D CB 2.844 43.718 40.800 0.123 0.000 1.610 200 D HN 0.197 nan 8.370 nan 0.000 0.481 201 P HA 0.035 nan 4.420 nan 0.000 0.221 201 P C 1.129 178.413 177.300 -0.028 0.000 1.145 201 P CA 0.705 63.803 63.100 -0.004 0.000 0.795 201 P CB 0.259 31.955 31.700 -0.007 0.000 0.775 202 G N -0.857 107.918 108.800 -0.042 0.000 2.813 202 G HA2 -0.119 3.460 3.960 -0.635 0.000 0.209 202 G HA3 -0.119 3.460 3.960 -0.635 0.000 0.209 202 G C 0.960 175.795 174.900 -0.109 0.000 1.150 202 G CA 0.048 45.095 45.100 -0.089 0.000 0.785 202 G HN 0.122 nan 8.290 nan 0.000 0.535 203 D N 1.118 121.475 120.400 -0.072 0.000 2.133 203 D HA -0.170 4.090 4.640 -0.635 0.000 0.195 203 D C 2.945 179.207 176.300 -0.063 0.000 0.997 203 D CA 1.652 55.611 54.000 -0.068 0.000 0.840 203 D CB -0.505 40.274 40.800 -0.035 0.000 0.947 203 D HN 0.356 nan 8.370 nan 0.000 0.452 204 V N -1.036 118.846 119.914 -0.053 0.000 2.688 204 V HA -0.194 3.546 4.120 -0.635 0.000 0.256 204 V C 2.332 178.353 176.094 -0.122 0.000 1.084 204 V CA 1.091 63.376 62.300 -0.024 0.000 1.103 204 V CB -1.026 30.825 31.823 0.046 0.000 0.688 204 V HN 0.023 nan 8.190 nan 0.000 0.480 205 V N 0.232 119.952 119.914 -0.323 0.000 2.270 205 V HA -0.147 3.593 4.120 -0.635 0.000 0.245 205 V C 2.572 178.514 176.094 -0.254 0.000 1.043 205 V CA 2.044 64.003 62.300 -0.568 0.000 1.014 205 V CB -0.564 30.903 31.823 -0.593 0.000 0.645 205 V HN 0.413 nan 8.190 nan 0.000 0.447 206 I N 0.252 120.709 120.570 -0.188 0.000 2.315 206 I HA -0.209 3.580 4.170 -0.635 0.000 0.248 206 I C 2.509 178.545 176.117 -0.134 0.000 1.117 206 I CA 1.582 62.767 61.300 -0.192 0.000 1.404 206 I CB -1.269 36.576 38.000 -0.259 0.000 1.071 206 I HN 0.516 nan 8.210 nan 0.000 0.419 207 E N 1.065 121.269 120.200 0.006 0.000 2.058 207 E HA -0.311 3.658 4.350 -0.635 0.000 0.194 207 E C 2.080 178.762 176.600 0.137 0.000 0.997 207 E CA 1.841 58.325 56.400 0.141 0.000 0.801 207 E CB 0.049 29.814 29.700 0.109 0.000 0.746 207 E HN 0.374 nan 8.360 nan 0.000 0.450 208 E N 0.507 120.764 120.200 0.094 0.000 2.106 208 E HA -0.158 3.811 4.350 -0.635 0.000 0.192 208 E C 2.053 178.700 176.600 0.078 0.000 0.984 208 E CA 0.799 57.281 56.400 0.137 0.000 0.806 208 E CB -0.308 29.561 29.700 0.281 0.000 0.750 208 E HN 0.372 nan 8.360 nan 0.000 0.458 209 L N -0.610 120.611 121.223 -0.003 0.000 2.017 209 L HA -0.123 3.836 4.340 -0.635 0.000 0.208 209 L C 1.896 178.723 176.870 -0.072 0.000 1.073 209 L CA 1.180 55.957 54.840 -0.106 0.000 0.745 209 L CB -0.290 41.671 42.059 -0.164 0.000 0.894 209 L HN 0.152 nan 8.230 nan 0.000 0.432 210 F N 0.369 120.366 119.950 0.078 0.000 2.126 210 F HA -0.248 3.900 4.527 -0.632 0.000 0.299 210 F C 2.442 178.246 175.800 0.008 0.000 1.096 210 F CA 1.281 59.317 58.000 0.060 0.000 1.255 210 F CB -1.015 38.034 39.000 0.081 0.000 0.997 210 F HN 0.234 nan 8.300 nan 0.000 0.479 211 N N -0.093 118.728 118.700 0.201 0.000 2.309 211 N HA -0.098 4.261 4.740 -0.635 0.000 0.182 211 N C 1.798 177.341 175.510 0.055 0.000 1.018 211 N CA 0.915 54.032 53.050 0.112 0.000 0.876 211 N CB -0.210 38.339 38.487 0.103 0.000 0.972 211 N HN 0.346 nan 8.380 nan 0.000 0.434 212 R N -0.410 120.095 120.500 0.008 0.000 2.254 212 R HA 0.336 4.295 4.340 -0.635 0.000 0.193 212 R C 0.130 176.337 176.300 -0.155 0.000 0.929 212 R CA 0.228 56.297 56.100 -0.050 0.000 1.038 212 R CB 0.881 31.148 30.300 -0.056 0.000 1.009 212 R HN 0.076 nan 8.270 nan 0.000 0.512 213 I N 1.851 122.300 120.570 -0.201 0.000 2.390 213 I HA 0.218 4.007 4.170 -0.635 0.000 0.283 213 I C -1.981 174.049 176.117 -0.145 0.000 1.016 213 I CA -2.367 58.738 61.300 -0.325 0.000 1.151 213 I CB 2.087 39.705 38.000 -0.637 0.000 1.293 213 I HN -0.241 nan 8.210 nan 0.000 0.458 214 P HA -0.216 nan 4.420 nan 0.000 0.216 214 P C 1.338 178.648 177.300 0.017 0.000 1.157 214 P CA 1.499 64.599 63.100 -0.000 0.000 0.880 214 P CB 0.203 31.916 31.700 0.021 0.000 0.791 215 Q N -1.084 118.716 119.800 -0.001 0.000 2.234 215 Q HA -0.132 3.827 4.340 -0.635 0.000 0.206 215 Q C 2.131 178.160 176.000 0.049 0.000 0.980 215 Q CA 1.325 57.149 55.803 0.036 0.000 0.869 215 Q CB -0.597 28.183 28.738 0.071 0.000 0.912 215 Q HN 0.189 nan 8.270 nan 0.000 0.436 216 A N 1.376 124.206 122.820 0.017 0.000 2.076 216 A HA -0.161 3.778 4.320 -0.635 0.000 0.220 216 A C 1.444 179.279 177.584 0.419 0.000 1.160 216 A CA 1.147 53.280 52.037 0.161 0.000 0.653 216 A CB -0.232 18.816 19.000 0.079 0.000 0.801 216 A HN 0.339 nan 8.150 nan 0.000 0.455 217 N N 0.117 118.960 118.700 0.238 0.000 2.370 217 N HA 0.077 4.436 4.740 -0.635 0.000 0.198 217 N C -0.361 175.182 175.510 0.056 0.000 1.156 217 N CA 0.134 53.243 53.050 0.099 0.000 0.839 217 N CB 0.481 38.982 38.487 0.024 0.000 0.989 217 N HN 0.213 nan 8.380 nan 0.000 0.468 218 V N 1.920 121.897 119.914 0.104 0.000 2.439 218 V HA 0.039 3.779 4.120 -0.635 0.000 0.271 218 V C 1.658 177.801 176.094 0.081 0.000 1.040 218 V CA -0.129 62.218 62.300 0.078 0.000 1.002 218 V CB 1.466 33.342 31.823 0.089 0.000 1.000 218 V HN 0.093 nan 8.190 nan 0.000 0.477 219 R N 4.491 125.017 120.500 0.043 0.000 2.066 219 R HA -0.066 3.893 4.340 -0.635 0.000 0.232 219 R C 1.173 177.497 176.300 0.040 0.000 1.131 219 R CA 1.889 58.016 56.100 0.044 0.000 0.955 219 R CB -0.219 30.109 30.300 0.047 0.000 0.851 219 R HN 0.861 nan 8.270 nan 0.000 0.432 220 T N -4.201 110.346 114.554 -0.011 0.000 2.927 220 T HA 0.259 4.228 4.350 -0.635 0.000 0.286 220 T C 0.884 175.564 174.700 -0.033 0.000 1.040 220 T CA -0.174 61.872 62.100 -0.089 0.000 1.010 220 T CB 1.505 70.218 68.868 -0.260 0.000 1.177 220 T HN 0.253 nan 8.240 nan 0.000 0.546 221 T N -1.688 112.835 114.554 -0.052 0.000 3.148 221 T HA 0.161 4.130 4.350 -0.635 0.000 0.253 221 T C 0.745 175.487 174.700 0.071 0.000 1.134 221 T CA -0.043 62.074 62.100 0.028 0.000 1.051 221 T CB -0.361 68.516 68.868 0.015 0.000 0.959 221 T HN 0.444 nan 8.240 nan 0.000 0.525 222 S N 1.412 117.089 115.700 -0.038 0.000 2.384 222 S HA 0.314 4.403 4.470 -0.635 0.000 0.227 222 S C -0.326 174.096 174.600 -0.296 0.000 1.257 222 S CA -0.645 57.461 58.200 -0.157 0.000 1.249 222 S CB 0.446 63.460 63.200 -0.311 0.000 1.018 222 S HN 0.514 nan 8.310 nan 0.000 0.478 223 E N 2.659 122.854 120.200 -0.009 0.000 1.802 223 E HA 0.371 4.341 4.350 -0.635 0.000 0.265 223 E C -0.507 176.189 176.600 0.159 0.000 1.168 223 E CA -0.172 56.237 56.400 0.014 0.000 1.033 223 E CB -0.250 29.489 29.700 0.065 0.000 1.095 223 E HN 0.582 nan 8.360 nan 0.000 0.436 229 A N 0.088 122.780 122.820 -0.213 0.000 1.968 229 A HA 0.000 3.939 4.320 -0.635 0.000 0.217 229 A C 1.670 179.166 177.584 -0.146 0.000 1.169 229 A CA 2.176 54.078 52.037 -0.225 0.000 0.638 229 A CB -0.417 18.457 19.000 -0.210 0.000 0.812 229 A HN 0.431 nan 8.150 nan 0.000 0.446 230 D N -0.155 120.181 120.400 -0.107 0.000 2.149 230 D HA -0.018 4.241 4.640 -0.635 0.000 0.201 230 D C 2.314 178.570 176.300 -0.074 0.000 0.972 230 D CA 1.484 55.443 54.000 -0.068 0.000 0.835 230 D CB -0.119 40.654 40.800 -0.045 0.000 0.966 230 D HN 0.409 nan 8.370 nan 0.000 0.476 231 S N -0.031 115.617 115.700 -0.086 0.000 2.447 231 S HA 0.008 4.098 4.470 -0.635 0.000 0.233 231 S C 2.145 176.684 174.600 -0.103 0.000 1.006 231 S CA 1.608 59.759 58.200 -0.082 0.000 0.957 231 S CB -0.634 62.522 63.200 -0.074 0.000 0.773 231 S HN 0.270 nan 8.310 nan 0.000 0.507 232 L N -0.341 120.801 121.223 -0.134 0.000 2.416 232 L HA 0.488 4.447 4.340 -0.635 0.000 0.216 232 L C 2.490 179.264 176.870 -0.160 0.000 1.098 232 L CA 1.048 55.796 54.840 -0.152 0.000 0.840 232 L CB -0.950 40.984 42.059 -0.208 0.000 0.981 232 L HN 0.402 nan 8.230 nan 0.000 0.462 233 V N -0.498 119.331 119.914 -0.143 0.000 2.672 233 V HA 0.046 3.785 4.120 -0.635 0.000 0.242 233 V C 3.256 179.256 176.094 -0.158 0.000 1.059 233 V CA 1.747 63.955 62.300 -0.154 0.000 1.081 233 V CB 0.215 32.001 31.823 -0.062 0.000 0.752 233 V HN 0.722 nan 8.190 nan 0.000 0.472 234 S N 0.913 116.559 115.700 -0.090 0.000 2.368 234 S HA -0.216 3.873 4.470 -0.635 0.000 0.224 234 S C 2.095 176.642 174.600 -0.087 0.000 1.029 234 S CA 2.378 60.545 58.200 -0.055 0.000 0.988 234 S CB -0.573 62.613 63.200 -0.024 0.000 0.838 234 S HN 0.643 nan 8.310 nan 0.000 0.462 235 T N -2.299 112.194 114.554 -0.103 0.000 2.894 235 T HA 0.088 4.057 4.350 -0.635 0.000 0.258 235 T C 1.955 176.571 174.700 -0.140 0.000 1.043 235 T CA 1.414 63.455 62.100 -0.098 0.000 1.141 235 T CB -0.335 68.487 68.868 -0.076 0.000 0.873 235 T HN 0.207 nan 8.240 nan 0.000 0.449 236 S N 0.565 116.154 115.700 -0.185 0.000 2.501 236 S HA 0.478 4.567 4.470 -0.635 0.000 0.220 236 S C 1.645 176.022 174.600 -0.372 0.000 0.997 236 S CA 0.762 58.830 58.200 -0.219 0.000 0.919 236 S CB -0.029 63.063 63.200 -0.180 0.000 0.778 236 S HN 0.695 nan 8.310 nan 0.000 0.523 237 L N -0.741 120.159 121.223 -0.539 0.000 3.776 237 L HA 0.674 4.633 4.340 -0.635 0.000 0.190 237 L C -0.404 175.859 176.870 -1.011 0.000 1.238 237 L CA -0.482 53.685 54.840 -1.121 0.000 1.153 237 L CB -0.442 40.558 42.059 -1.765 0.000 1.662 237 L HN 0.370 nan 8.230 nan 0.000 0.759 238 W N 0.415 121.595 121.300 -0.200 0.000 2.962 238 W HA 0.568 4.847 4.660 -0.635 0.000 0.341 238 W C -0.720 175.760 176.519 -0.066 0.000 1.155 238 W CA -0.472 56.786 57.345 -0.145 0.000 1.165 238 W CB 1.108 30.414 29.460 -0.257 0.000 1.435 238 W HN 0.794 nan 8.180 nan 0.000 0.546 239 N N -1.425 117.405 118.700 0.218 0.000 2.538 239 N HA 0.327 4.686 4.740 -0.635 0.000 0.292 239 N C 0.779 176.373 175.510 0.141 0.000 1.262 239 N CA -0.316 52.813 53.050 0.132 0.000 0.976 239 N CB 0.115 38.653 38.487 0.085 0.000 1.161 239 N HN 0.207 nan 8.380 nan 0.000 0.598 240 T N -2.037 112.572 114.554 0.091 0.000 2.737 240 T HA -0.051 3.918 4.350 -0.635 0.000 0.269 240 T C 1.302 176.047 174.700 0.076 0.000 1.040 240 T CA 1.658 63.803 62.100 0.075 0.000 1.142 240 T CB -0.694 68.202 68.868 0.047 0.000 0.861 240 T HN 0.805 nan 8.240 nan 0.000 0.456 241 G N 0.180 109.026 108.800 0.078 0.000 3.969 241 G HA2 0.261 3.840 3.960 -0.635 0.000 0.291 241 G HA3 0.261 3.840 3.960 -0.635 0.000 0.291 241 G C -0.124 174.825 174.900 0.081 0.000 1.016 241 G CA -0.455 44.683 45.100 0.063 0.000 0.819 241 G HN 0.419 nan 8.290 nan 0.000 0.493 242 Q N 1.588 121.471 119.800 0.138 0.000 2.295 242 Q HA 0.317 4.276 4.340 -0.635 0.000 0.259 242 Q C -2.519 173.594 176.000 0.187 0.000 0.976 242 Q CA -1.855 54.056 55.803 0.180 0.000 0.923 242 Q CB 1.648 30.543 28.738 0.260 0.000 1.185 242 Q HN 0.053 nan 8.270 nan 0.000 0.410 243 P HA 0.199 nan 4.420 nan 0.000 0.286 243 P C -1.381 175.955 177.300 0.061 0.000 1.269 243 P CA -0.113 62.973 63.100 -0.024 0.000 0.787 243 P CB 0.251 31.926 31.700 -0.042 0.000 0.920 244 F N -1.211 118.646 119.950 -0.156 0.000 2.556 244 F HA 0.814 4.960 4.527 -0.635 0.000 0.314 244 F C 0.327 176.079 175.800 -0.080 0.000 1.106 244 F CA -1.763 56.159 58.000 -0.130 0.000 0.911 244 F CB 0.727 39.512 39.000 -0.358 0.000 1.190 244 F HN 0.160 nan 8.300 nan 0.000 0.448 245 R N 1.359 121.936 120.500 0.129 0.000 2.537 245 R HA 0.626 4.585 4.340 -0.635 0.000 0.280 245 R C -0.685 175.706 176.300 0.151 0.000 1.058 245 R CA -0.005 56.138 56.100 0.072 0.000 1.057 245 R CB 0.033 30.386 30.300 0.088 0.000 0.973 245 R HN 1.521 nan 8.270 nan 0.000 0.438 246 V N -1.429 118.524 119.914 0.064 0.000 2.407 246 V HA 0.876 4.615 4.120 -0.635 0.000 0.291 246 V C -0.059 176.050 176.094 0.024 0.000 1.018 246 V CA -0.466 61.895 62.300 0.102 0.000 0.842 246 V CB 1.345 33.257 31.823 0.147 0.000 0.996 246 V HN 1.158 nan 8.190 nan 0.000 0.426 247 E N 2.611 122.813 120.200 0.004 0.000 2.133 247 E HA 0.612 4.581 4.350 -0.635 0.000 0.274 247 E C 0.218 176.786 176.600 -0.054 0.000 0.930 247 E CA -0.110 56.278 56.400 -0.020 0.000 0.770 247 E CB 1.582 31.276 29.700 -0.010 0.000 1.104 247 E HN 1.471 nan 8.360 nan 0.000 0.403 248 S N 1.578 117.249 115.700 -0.048 0.000 2.533 248 S HA 0.076 4.166 4.470 -0.635 0.000 0.282 248 S C 0.943 175.509 174.600 -0.057 0.000 1.304 248 S CA 0.529 58.695 58.200 -0.057 0.000 1.063 248 S CB 0.995 64.169 63.200 -0.044 0.000 0.881 248 S HN 0.654 nan 8.310 nan 0.000 0.493 249 E N 3.987 124.146 120.200 -0.069 0.000 2.481 249 E HA 0.198 4.167 4.350 -0.635 0.000 0.195 249 E C 0.703 177.279 176.600 -0.041 0.000 1.047 249 E CA 0.340 56.704 56.400 -0.060 0.000 0.867 249 E CB -0.229 29.425 29.700 -0.077 0.000 0.858 249 E HN 0.709 nan 8.360 nan 0.000 0.513 250 L N -2.086 119.114 121.223 -0.038 0.000 2.926 250 L HA 0.572 4.531 4.340 -0.635 0.000 0.183 250 L C 2.312 179.163 176.870 -0.032 0.000 1.766 250 L CA 0.071 54.892 54.840 -0.032 0.000 2.062 250 L CB 0.031 42.070 42.059 -0.033 0.000 2.755 250 L HN 0.150 nan 8.230 nan 0.000 0.584 251 G N -1.242 107.538 108.800 -0.034 0.000 3.042 251 G HA2 0.053 3.633 3.960 -0.635 0.000 0.212 251 G HA3 0.053 3.633 3.960 -0.635 0.000 0.212 251 G C 0.383 175.266 174.900 -0.029 0.000 1.166 251 G CA -0.134 44.948 45.100 -0.030 0.000 0.767 251 G HN 0.317 nan 8.290 nan 0.000 0.546 252 E N 0.580 120.761 120.200 -0.032 0.000 2.374 252 E HA 0.443 4.412 4.350 -0.635 0.000 0.260 252 E C 0.794 177.379 176.600 -0.026 0.000 1.101 252 E CA -0.337 56.046 56.400 -0.029 0.000 0.907 252 E CB 0.510 30.190 29.700 -0.034 0.000 1.014 252 E HN 0.295 nan 8.360 nan 0.000 0.427 253 R N 2.259 122.746 120.500 -0.021 0.000 2.643 253 R HA 0.255 4.214 4.340 -0.635 0.000 0.270 253 R C -2.204 174.083 176.300 -0.021 0.000 1.061 253 R CA -1.078 55.011 56.100 -0.018 0.000 1.107 253 R CB -1.475 28.818 30.300 -0.012 0.000 0.999 253 R HN 0.314 nan 8.270 nan 0.000 0.460 254 P HA 0.389 nan 4.420 nan 0.000 0.272 254 P C -0.582 176.705 177.300 -0.021 0.000 1.230 254 P CA -0.392 62.697 63.100 -0.018 0.000 0.788 254 P CB 0.636 32.329 31.700 -0.011 0.000 0.949 255 R N -0.735 119.749 120.500 -0.027 0.000 2.781 255 R HA 0.610 4.569 4.340 -0.635 0.000 0.269 255 R C -1.093 175.165 176.300 -0.070 0.000 1.025 255 R CA -0.665 55.411 56.100 -0.040 0.000 0.914 255 R CB 1.755 32.032 30.300 -0.037 0.000 1.236 255 R HN 0.532 nan 8.270 nan 0.000 0.465 256 T N -1.187 113.306 114.554 -0.101 0.000 2.786 256 T HA 0.677 4.646 4.350 -0.635 0.000 0.283 256 T C -0.350 174.184 174.700 -0.277 0.000 0.992 256 T CA -0.743 61.252 62.100 -0.176 0.000 0.954 256 T CB 1.091 69.887 68.868 -0.120 0.000 0.934 256 T HN 0.417 nan 8.240 nan 0.000 0.440 257 L N 3.358 124.250 121.223 -0.552 0.000 2.322 257 L HA 0.943 4.902 4.340 -0.635 0.000 0.281 257 L C 0.206 176.556 176.870 -0.868 0.000 1.014 257 L CA -1.348 53.083 54.840 -0.681 0.000 0.815 257 L CB 1.035 42.622 42.059 -0.787 0.000 1.247 257 L HN 0.903 nan 8.230 nan 0.000 0.421 258 V N 4.147 123.805 119.914 -0.427 0.000 2.383 258 V HA 0.477 4.216 4.120 -0.635 0.000 0.275 258 V C 0.826 176.850 176.094 -0.116 0.000 1.036 258 V CA -0.638 61.518 62.300 -0.240 0.000 0.889 258 V CB 1.104 32.860 31.823 -0.113 0.000 0.985 258 V HN 1.091 nan 8.190 nan 0.000 0.459 259 R N 4.553 125.098 120.500 0.075 0.000 2.623 259 R HA 0.429 4.388 4.340 -0.635 0.000 0.271 259 R C 0.528 176.884 176.300 0.093 0.000 1.043 259 R CA 0.851 57.063 56.100 0.186 0.000 1.083 259 R CB 0.813 31.314 30.300 0.335 0.000 0.974 259 R HN 0.923 nan 8.270 nan 0.000 0.436 260 G N 0.775 109.620 108.800 0.075 0.000 3.234 260 G HA2 0.420 4.000 3.960 -0.635 0.000 0.159 260 G HA3 0.420 4.000 3.960 -0.635 0.000 0.159 260 G C -0.691 174.240 174.900 0.052 0.000 1.175 260 G CA 0.027 45.154 45.100 0.044 0.000 0.900 260 G HN 0.777 nan 8.290 nan 0.000 0.621 261 T N 0.076 114.650 114.554 0.033 0.000 2.870 261 T HA 0.457 4.426 4.350 -0.635 0.000 0.300 261 T C 0.193 174.918 174.700 0.043 0.000 0.989 261 T CA -0.154 61.964 62.100 0.030 0.000 1.139 261 T CB 0.252 69.128 68.868 0.014 0.000 0.920 261 T HN 0.502 nan 8.240 nan 0.000 0.537 262 V N 5.725 125.663 119.914 0.040 0.000 2.415 262 V HA 0.066 3.805 4.120 -0.635 0.000 0.267 262 V C 1.561 177.672 176.094 0.029 0.000 1.042 262 V CA -0.080 62.245 62.300 0.042 0.000 1.000 262 V CB 0.105 31.940 31.823 0.019 0.000 1.015 262 V HN 0.907 nan 8.190 nan 0.000 0.478 263 L N 4.408 125.664 121.223 0.055 0.000 2.240 263 L HA 0.313 4.272 4.340 -0.635 0.000 0.211 263 L C 1.289 178.162 176.870 0.005 0.000 1.106 263 L CA 1.214 56.083 54.840 0.047 0.000 0.793 263 L CB -0.326 41.791 42.059 0.096 0.000 0.927 263 L HN 0.896 nan 8.230 nan 0.000 0.446 264 G N -1.041 107.747 108.800 -0.021 0.000 2.356 264 G HA2 0.044 3.623 3.960 -0.635 0.000 0.266 264 G HA3 0.044 3.623 3.960 -0.635 0.000 0.266 264 G C -1.827 172.953 174.900 -0.201 0.000 1.312 264 G CA -0.663 44.361 45.100 -0.127 0.000 0.922 264 G HN -0.056 nan 8.290 nan 0.000 0.480 265 Q N -0.352 119.269 119.800 -0.299 0.000 2.337 265 Q HA 0.644 4.603 4.340 -0.635 0.000 0.270 265 Q C -1.574 174.197 176.000 -0.382 0.000 1.043 265 Q CA -0.563 55.069 55.803 -0.284 0.000 0.794 265 Q CB 1.968 30.556 28.738 -0.250 0.000 1.281 265 Q HN 0.384 nan 8.270 nan 0.000 0.446 266 E N 2.918 122.879 120.200 -0.398 0.000 2.914 266 E HA 0.159 4.128 4.350 -0.635 0.000 0.246 266 E C -1.711 174.865 176.600 -0.041 0.000 1.146 266 E CA -0.417 55.781 56.400 -0.337 0.000 0.803 266 E CB 0.746 30.027 29.700 -0.698 0.000 1.409 266 E HN 0.678 nan 8.360 nan 0.000 0.392 267 D N 3.185 123.592 120.400 0.012 0.000 2.730 267 D HA -0.081 4.179 4.640 -0.635 0.000 0.225 267 D C -1.719 174.566 176.300 -0.024 0.000 1.107 267 D CA -0.191 53.808 54.000 -0.002 0.000 0.837 267 D CB 0.851 41.670 40.800 0.031 0.000 1.171 267 D HN 0.148 nan 8.370 nan 0.000 0.498 268 P HA 0.223 nan 4.420 nan 0.000 0.205 268 P C -1.526 175.225 177.300 -0.915 0.000 1.858 268 P CA -0.389 62.201 63.100 -0.851 0.000 0.998 268 P CB -0.265 30.831 31.700 -1.007 0.000 1.875 269 Y N 0.308 120.525 120.300 -0.139 0.000 2.386 269 Y HA 0.565 4.735 4.550 -0.635 0.000 0.334 269 Y C 0.295 176.348 175.900 0.256 0.000 1.002 269 Y CA -1.214 56.964 58.100 0.130 0.000 1.068 269 Y CB 1.963 40.573 38.460 0.249 0.000 1.203 269 Y HN 0.132 nan 8.280 nan 0.000 0.443 270 A N 3.057 126.139 122.820 0.435 0.000 2.363 270 A HA 0.582 4.521 4.320 -0.635 0.000 0.270 270 A C -1.558 176.250 177.584 0.374 0.000 1.121 270 A CA -0.245 51.950 52.037 0.263 0.000 0.800 270 A CB 0.067 19.149 19.000 0.136 0.000 1.052 270 A HN 0.571 nan 8.150 nan 0.000 0.493 271 Y N 1.629 121.900 120.300 -0.048 0.000 2.341 271 Y HA 0.578 4.747 4.550 -0.635 0.000 0.337 271 Y C 0.095 175.992 175.900 -0.006 0.000 1.014 271 Y CA -1.267 56.777 58.100 -0.094 0.000 1.111 271 Y CB 1.509 39.859 38.460 -0.182 0.000 1.194 271 Y HN 0.727 nan 8.280 nan 0.000 0.462 272 L N -1.122 120.202 121.223 0.169 0.000 2.409 272 L HA 0.867 4.826 4.340 -0.635 0.000 0.255 272 L C -0.664 176.267 176.870 0.103 0.000 1.027 272 L CA -1.141 53.774 54.840 0.125 0.000 0.834 272 L CB 2.037 44.176 42.059 0.133 0.000 1.426 272 L HN 0.230 nan 8.230 nan 0.000 0.411 273 E N -0.008 120.236 120.200 0.073 0.000 2.242 273 E HA 0.868 4.838 4.350 -0.635 0.000 0.275 273 E C -0.822 175.804 176.600 0.044 0.000 1.002 273 E CA -0.061 56.367 56.400 0.046 0.000 0.841 273 E CB 1.677 31.383 29.700 0.009 0.000 1.109 273 E HN 1.186 nan 8.360 nan 0.000 0.394 274 A N 2.699 125.537 122.820 0.030 0.000 2.429 274 A HA 0.563 4.502 4.320 -0.635 0.000 0.289 274 A C -0.465 177.098 177.584 -0.035 0.000 1.043 274 A CA -0.642 51.394 52.037 -0.002 0.000 0.722 274 A CB 2.022 21.021 19.000 -0.002 0.000 1.243 274 A HN 0.563 nan 8.150 nan 0.000 0.415 275 T N 2.804 117.308 114.554 -0.083 0.000 2.733 275 T HA 0.342 4.311 4.350 -0.635 0.000 0.294 275 T C -0.523 174.119 174.700 -0.096 0.000 0.956 275 T CA -0.075 61.955 62.100 -0.117 0.000 0.987 275 T CB 0.345 69.142 68.868 -0.119 0.000 0.920 275 T HN 0.592 nan 8.240 nan 0.000 0.470 276 D N 2.728 123.100 120.400 -0.048 0.000 2.424 276 D HA 0.026 4.285 4.640 -0.635 0.000 0.244 276 D C 1.246 177.509 176.300 -0.062 0.000 1.134 276 D CA 0.077 54.054 54.000 -0.038 0.000 0.881 276 D CB 0.978 41.822 40.800 0.073 0.000 1.191 276 D HN 0.558 nan 8.370 nan 0.000 0.445 277 Q N 1.732 121.480 119.800 -0.086 0.000 2.077 277 Q HA -0.261 3.699 4.340 -0.635 0.000 0.206 277 Q C 1.916 177.887 176.000 -0.048 0.000 0.989 277 Q CA 2.353 58.112 55.803 -0.073 0.000 0.853 277 Q CB 0.241 28.930 28.738 -0.082 0.000 0.907 277 Q HN 0.656 nan 8.270 nan 0.000 0.418 278 E N -0.646 119.533 120.200 -0.036 0.000 2.102 278 E HA -0.100 3.869 4.350 -0.635 0.000 0.190 278 E C 1.742 178.332 176.600 -0.016 0.000 0.971 278 E CA 1.230 57.616 56.400 -0.023 0.000 0.821 278 E CB -1.011 28.679 29.700 -0.016 0.000 0.777 278 E HN 0.686 nan 8.360 nan 0.000 0.460 279 T N -3.962 110.588 114.554 -0.006 0.000 2.812 279 T HA 0.303 4.272 4.350 -0.635 0.000 0.264 279 T C 2.151 176.834 174.700 -0.028 0.000 1.042 279 T CA 1.735 63.837 62.100 0.003 0.000 1.140 279 T CB 0.006 68.904 68.868 0.050 0.000 0.870 279 T HN 1.512 nan 8.240 nan 0.000 0.445 280 G N 0.779 109.547 108.800 -0.052 0.000 2.217 280 G HA2 -0.081 3.498 3.960 -0.635 0.000 0.246 280 G HA3 -0.081 3.498 3.960 -0.635 0.000 0.246 280 G C 0.132 174.939 174.900 -0.155 0.000 0.990 280 G CA 0.682 45.730 45.100 -0.087 0.000 0.627 280 G HN 1.142 nan 8.290 nan 0.000 0.522 281 E N 0.623 120.701 120.200 -0.204 0.000 2.373 281 E HA 0.649 4.618 4.350 -0.635 0.000 0.267 281 E C 0.573 176.732 176.600 -0.734 0.000 1.032 281 E CA 0.393 56.528 56.400 -0.442 0.000 0.889 281 E CB 0.578 30.005 29.700 -0.457 0.000 0.984 281 E HN 1.823 nan 8.360 nan 0.000 0.425 282 S N 0.748 115.997 115.700 -0.753 0.000 2.541 282 S HA 0.850 4.939 4.470 -0.635 0.000 0.283 282 S C -0.620 173.466 174.600 -0.857 0.000 1.196 282 S CA -0.606 57.222 58.200 -0.620 0.000 1.062 282 S CB 0.296 63.307 63.200 -0.315 0.000 1.009 282 S HN 0.486 nan 8.310 nan 0.000 0.502 283 F N -0.048 119.843 119.950 -0.100 0.000 2.706 283 F HA 0.560 4.706 4.527 -0.635 0.000 0.328 283 F C 0.386 176.157 175.800 -0.049 0.000 1.123 283 F CA -1.185 56.752 58.000 -0.106 0.000 0.978 283 F CB 1.211 40.143 39.000 -0.114 0.000 1.404 283 F HN 0.559 nan 8.300 nan 0.000 0.497 284 E N 0.295 120.623 120.200 0.213 0.000 2.214 284 E HA 0.641 4.610 4.350 -0.635 0.000 0.274 284 E C -1.503 175.247 176.600 0.251 0.000 0.977 284 E CA -0.780 55.723 56.400 0.172 0.000 0.827 284 E CB 2.389 32.162 29.700 0.120 0.000 1.130 284 E HN 0.223 nan 8.360 nan 0.000 0.394 285 V N 3.100 123.174 119.914 0.266 0.000 2.448 285 V HA 0.199 3.938 4.120 -0.635 0.000 0.295 285 V C -0.710 175.647 176.094 0.439 0.000 1.025 285 V CA -0.639 61.852 62.300 0.319 0.000 0.859 285 V CB 1.362 33.260 31.823 0.125 0.000 0.988 285 V HN 0.678 nan 8.190 nan 0.000 0.431 286 H N 3.525 122.785 119.070 0.315 0.000 2.673 286 H HA 0.425 4.600 4.556 -0.635 0.000 0.293 286 H C -0.846 174.827 175.328 0.576 0.000 1.065 286 H CA -0.646 55.645 56.048 0.405 0.000 1.236 286 H CB 1.781 31.757 29.762 0.356 0.000 1.389 286 H HN 0.416 nan 8.280 nan 0.000 0.481 287 V N 5.981 126.220 119.914 0.542 0.000 2.364 287 V HA 0.155 3.894 4.120 -0.635 0.000 0.272 287 V C -2.149 174.106 176.094 0.267 0.000 1.036 287 V CA -2.008 60.535 62.300 0.405 0.000 0.880 287 V CB 0.932 32.900 31.823 0.242 0.000 0.991 287 V HN 0.594 nan 8.190 nan 0.000 0.460 288 P HA 0.275 nan 4.420 nan 0.000 0.276 288 P C -1.222 175.920 177.300 -0.263 0.000 1.235 288 P CA -0.015 62.837 63.100 -0.414 0.000 0.772 288 P CB 0.147 31.674 31.700 -0.289 0.000 0.871 289 Y N 1.807 121.779 120.300 -0.547 0.000 2.429 289 Y HA 0.817 4.985 4.550 -0.635 0.000 0.342 289 Y C -1.000 174.506 175.900 -0.657 0.000 1.004 289 Y CA -1.245 56.628 58.100 -0.378 0.000 1.075 289 Y CB 1.062 39.392 38.460 -0.217 0.000 1.214 289 Y HN 0.180 nan 8.280 nan 0.000 0.455 290 F N 0.120 120.106 119.950 0.060 0.000 2.849 290 F HA 0.754 4.900 4.527 -0.634 0.000 0.341 290 F C 0.999 176.835 175.800 0.061 0.000 1.185 290 F CA -0.343 57.660 58.000 0.004 0.000 1.007 290 F CB 1.568 40.544 39.000 -0.039 0.000 1.454 290 F HN 0.745 nan 8.300 nan 0.000 0.518 291 T N -1.849 112.866 114.554 0.268 0.000 2.958 291 T HA 0.452 4.421 4.350 -0.635 0.000 0.256 291 T C 0.443 175.207 174.700 0.107 0.000 0.983 291 T CA 0.825 63.015 62.100 0.151 0.000 0.924 291 T CB -0.186 68.749 68.868 0.111 0.000 1.136 291 T HN 0.567 nan 8.240 nan 0.000 0.506 292 E N 1.606 121.871 120.200 0.107 0.000 3.786 292 E HA 0.663 4.632 4.350 -0.635 0.000 0.215 292 E C 0.277 176.821 176.600 -0.094 0.000 1.188 292 E CA -0.793 55.614 56.400 0.012 0.000 1.248 292 E CB -0.151 29.553 29.700 0.005 0.000 1.260 292 E HN 0.559 nan 8.360 nan 0.000 0.426 299 I N 0.117 120.677 120.570 -0.017 0.000 4.181 299 I HA 0.677 4.466 4.170 -0.635 0.000 0.331 299 I C 2.068 178.184 176.117 -0.002 0.000 1.312 299 I CA 1.803 63.093 61.300 -0.017 0.000 1.146 299 I CB -1.173 36.804 38.000 -0.038 0.000 1.074 299 I HN 0.741 nan 8.210 nan 0.000 0.402 300 K N 0.218 120.622 120.400 0.006 0.000 2.167 300 K HA 0.068 4.007 4.320 -0.635 0.000 0.203 300 K C 2.199 178.825 176.600 0.042 0.000 1.052 300 K CA 1.714 58.011 56.287 0.017 0.000 0.956 300 K CB -1.318 31.187 32.500 0.008 0.000 0.735 300 K HN 1.066 nan 8.250 nan 0.000 0.451 301 Q N 0.282 120.113 119.800 0.052 0.000 2.224 301 Q HA 0.114 4.073 4.340 -0.635 0.000 0.203 301 Q C 2.238 178.320 176.000 0.136 0.000 0.970 301 Q CA 1.718 57.571 55.803 0.083 0.000 0.865 301 Q CB -0.654 28.135 28.738 0.084 0.000 0.922 301 Q HN 0.777 nan 8.270 nan 0.000 0.445 302 M N -0.099 119.581 119.600 0.134 0.000 2.388 302 M HA 0.010 4.109 4.480 -0.635 0.000 0.265 302 M C 2.778 179.218 176.300 0.233 0.000 1.088 302 M CA 1.538 56.965 55.300 0.211 0.000 1.134 302 M CB 0.032 32.630 32.600 -0.003 0.000 1.384 302 M HN 0.528 nan 8.290 nan 0.000 0.447 303 K N 1.019 121.490 120.400 0.117 0.000 2.217 303 K HA -0.092 3.847 4.320 -0.635 0.000 0.202 303 K C 1.462 178.120 176.600 0.096 0.000 1.051 303 K CA 1.433 57.777 56.287 0.095 0.000 0.952 303 K CB -0.903 31.620 32.500 0.038 0.000 0.736 303 K HN 0.525 nan 8.250 nan 0.000 0.453 304 E N 0.291 120.549 120.200 0.095 0.000 2.077 304 E HA -0.172 3.797 4.350 -0.635 0.000 0.193 304 E C 2.097 178.748 176.600 0.085 0.000 0.989 304 E CA 1.256 57.700 56.400 0.074 0.000 0.800 304 E CB 0.004 29.744 29.700 0.067 0.000 0.746 304 E HN 0.700 nan 8.360 nan 0.000 0.452 305 E N 0.310 120.588 120.200 0.130 0.000 2.118 305 E HA -0.172 3.797 4.350 -0.635 0.000 0.195 305 E C 2.180 178.836 176.600 0.093 0.000 0.992 305 E CA 1.266 57.729 56.400 0.104 0.000 0.804 305 E CB 0.059 29.817 29.700 0.098 0.000 0.741 305 E HN 0.124 nan 8.360 nan 0.000 0.458 306 V N 0.754 120.719 119.914 0.085 0.000 2.515 306 V HA -0.174 3.565 4.120 -0.635 0.000 0.250 306 V C 2.282 178.354 176.094 -0.037 0.000 1.058 306 V CA 0.962 63.276 62.300 0.023 0.000 1.064 306 V CB -0.391 31.454 31.823 0.038 0.000 0.675 306 V HN 0.183 nan 8.190 nan 0.000 0.461 307 L N -0.658 120.556 121.223 -0.014 0.000 2.554 307 L HA 0.165 4.124 4.340 -0.635 0.000 0.226 307 L C 2.489 179.322 176.870 -0.062 0.000 1.137 307 L CA 0.699 55.508 54.840 -0.053 0.000 0.863 307 L CB -1.416 40.629 42.059 -0.023 0.000 0.985 307 L HN 0.440 nan 8.230 nan 0.000 0.451 308 R N -0.479 120.017 120.500 -0.007 0.000 2.237 308 R HA -0.062 3.897 4.340 -0.635 0.000 0.219 308 R C 2.155 178.391 176.300 -0.106 0.000 1.080 308 R CA 0.807 56.927 56.100 0.032 0.000 0.995 308 R CB -0.598 29.808 30.300 0.177 0.000 0.875 308 R HN 0.422 nan 8.270 nan 0.000 0.462 309 L N 1.345 122.320 121.223 -0.415 0.000 2.191 309 L HA -0.182 3.777 4.340 -0.635 0.000 0.212 309 L C 2.726 179.339 176.870 -0.428 0.000 1.103 309 L CA 2.014 56.332 54.840 -0.870 0.000 0.769 309 L CB -0.418 41.048 42.059 -0.989 0.000 0.908 309 L HN 0.055 nan 8.230 nan 0.000 0.438 310 R N 0.000 120.353 120.500 -0.245 0.000 2.193 310 R HA -0.053 3.907 4.340 -0.635 0.000 0.229 310 R C 1.940 178.186 176.300 -0.089 0.000 1.110 310 R CA 1.843 57.857 56.100 -0.143 0.000 0.988 310 R CB -1.813 28.429 30.300 -0.096 0.000 0.871 310 R HN 0.614 nan 8.270 nan 0.000 0.458 311 L N -0.010 121.164 121.223 -0.080 0.000 2.275 311 L HA 0.077 4.036 4.340 -0.635 0.000 0.215 311 L C 0.801 177.681 176.870 0.018 0.000 1.119 311 L CA 0.340 55.169 54.840 -0.017 0.000 0.790 311 L CB -0.296 41.768 42.059 0.008 0.000 0.919 311 L HN 0.224 nan 8.230 nan 0.000 0.443 312 L N 1.980 123.179 121.223 -0.039 0.000 2.401 312 L HA 0.130 4.089 4.340 -0.635 0.000 0.283 312 L C 0.207 177.139 176.870 0.103 0.000 1.151 312 L CA -0.399 54.455 54.840 0.023 0.000 0.942 312 L CB -0.014 41.945 42.059 -0.167 0.000 1.283 312 L HN 0.102 nan 8.230 nan 0.000 0.442 313 R N 3.046 123.670 120.500 0.207 0.000 2.446 313 R HA 0.129 4.088 4.340 -0.635 0.000 0.314 313 R C 1.152 177.550 176.300 0.165 0.000 1.003 313 R CA 0.741 56.916 56.100 0.124 0.000 1.018 313 R CB 0.080 30.418 30.300 0.063 0.000 0.945 313 R HN 0.921 nan 8.270 nan 0.000 0.419 314 G N 2.305 111.154 108.800 0.081 0.000 2.194 314 G HA2 -0.223 3.356 3.960 -0.635 0.000 0.236 314 G HA3 -0.223 3.356 3.960 -0.635 0.000 0.236 314 G C 0.196 175.129 174.900 0.054 0.000 0.987 314 G CA -0.503 44.639 45.100 0.070 0.000 0.635 314 G HN 0.471 nan 8.290 nan 0.000 0.520 315 I N 2.250 122.846 120.570 0.043 0.000 2.352 315 I HA 0.248 4.037 4.170 -0.635 0.000 0.290 315 I C 1.593 177.660 176.117 -0.083 0.000 1.036 315 I CA 0.055 61.339 61.300 -0.026 0.000 1.336 315 I CB 1.229 39.185 38.000 -0.073 0.000 1.407 315 I HN 0.434 nan 8.210 nan 0.000 0.497 316 K N 5.002 125.352 120.400 -0.082 0.000 2.242 316 K HA 0.060 3.999 4.320 -0.635 0.000 0.200 316 K C -0.066 176.455 176.600 -0.131 0.000 1.050 316 K CA 0.402 56.634 56.287 -0.092 0.000 0.981 316 K CB 0.212 32.673 32.500 -0.065 0.000 0.795 316 K HN 0.709 nan 8.250 nan 0.000 0.477 317 N N -0.502 118.105 118.700 -0.155 0.000 2.825 317 N HA 0.066 4.425 4.740 -0.635 0.000 0.253 317 N C -0.226 175.118 175.510 -0.277 0.000 1.426 317 N CA -0.858 52.065 53.050 -0.212 0.000 0.851 317 N CB 1.041 39.425 38.487 -0.171 0.000 1.470 317 N HN -0.245 nan 8.380 nan 0.000 0.517 318 Q N -0.065 119.489 119.800 -0.410 0.000 2.226 318 Q HA -0.075 3.884 4.340 -0.635 0.000 0.204 318 Q C 1.451 177.175 176.000 -0.461 0.000 0.975 318 Q CA 1.461 56.948 55.803 -0.526 0.000 0.866 318 Q CB -0.077 28.128 28.738 -0.889 0.000 0.915 318 Q HN 0.684 nan 8.270 nan 0.000 0.440 319 K N 0.507 120.673 120.400 -0.390 0.000 2.057 319 K HA -0.217 3.722 4.320 -0.635 0.000 0.206 319 K C 2.119 178.743 176.600 0.041 0.000 1.050 319 K CA 1.375 57.627 56.287 -0.058 0.000 0.935 319 K CB 0.006 32.529 32.500 0.039 0.000 0.715 319 K HN 0.234 nan 8.250 nan 0.000 0.439 320 Q N -0.255 119.541 119.800 -0.007 0.000 2.119 320 Q HA -0.101 3.858 4.340 -0.635 0.000 0.201 320 Q C 1.873 177.930 176.000 0.095 0.000 0.972 320 Q CA 1.173 57.002 55.803 0.042 0.000 0.847 320 Q CB -0.075 28.661 28.738 -0.003 0.000 0.903 320 Q HN 0.434 nan 8.270 nan 0.000 0.433 321 A N 1.259 124.112 122.820 0.054 0.000 1.940 321 A HA -0.237 3.702 4.320 -0.635 0.000 0.219 321 A C 1.984 179.690 177.584 0.205 0.000 1.176 321 A CA 1.775 53.883 52.037 0.118 0.000 0.631 321 A CB -0.472 18.615 19.000 0.144 0.000 0.814 321 A HN 0.349 nan 8.150 nan 0.000 0.446 322 K N -0.469 120.073 120.400 0.237 0.000 2.031 322 K HA -0.054 3.885 4.320 -0.635 0.000 0.205 322 K C 1.783 178.561 176.600 0.296 0.000 1.049 322 K CA 1.562 58.046 56.287 0.328 0.000 0.939 322 K CB -0.198 32.502 32.500 0.334 0.000 0.717 322 K HN 0.223 nan 8.250 nan 0.000 0.438 323 V N 0.424 120.479 119.914 0.234 0.000 2.323 323 V HA -0.181 3.558 4.120 -0.635 0.000 0.244 323 V C 2.305 178.536 176.094 0.229 0.000 1.041 323 V CA 2.110 64.536 62.300 0.211 0.000 1.025 323 V CB -0.621 31.308 31.823 0.177 0.000 0.656 323 V HN 0.459 nan 8.190 nan 0.000 0.451 324 H N 0.042 119.182 119.070 0.118 0.000 2.284 324 H HA 0.055 4.231 4.556 -0.634 0.000 0.304 324 H C 1.828 177.251 175.328 0.157 0.000 1.069 324 H CA 1.854 57.973 56.048 0.119 0.000 1.327 324 H CB -0.067 29.750 29.762 0.092 0.000 1.387 324 H HN 0.283 nan 8.280 nan 0.000 0.498 325 L N -0.679 120.522 121.223 -0.036 0.000 2.513 325 L HA 0.229 4.188 4.340 -0.635 0.000 0.222 325 L C 0.502 177.220 176.870 -0.254 0.000 1.096 325 L CA 0.216 54.854 54.840 -0.338 0.000 0.857 325 L CB 0.244 41.753 42.059 -0.916 0.000 1.026 325 L HN 0.205 nan 8.230 nan 0.000 0.469 326 R N 0.005 120.472 120.500 -0.055 0.000 3.525 326 R HA -0.177 3.782 4.340 -0.635 0.000 0.276 326 R C -1.077 175.496 176.300 0.454 0.000 1.116 326 R CA 0.289 56.400 56.100 0.017 0.000 0.745 326 R CB -1.828 28.009 30.300 -0.772 0.000 1.185 326 R HN 0.071 nan 8.270 nan 0.000 0.454 327 F N 0.761 120.932 119.950 0.370 0.000 2.420 327 F HA 0.439 4.584 4.527 -0.636 0.000 0.342 327 F C 0.917 176.988 175.800 0.451 0.000 1.113 327 F CA -1.830 56.440 58.000 0.451 0.000 1.059 327 F CB 1.002 40.185 39.000 0.305 0.000 1.128 327 F HN -0.129 nan 8.300 nan 0.000 0.475 328 I N 4.823 125.766 120.570 0.621 0.000 2.328 328 I HA 0.274 4.063 4.170 -0.635 0.000 0.287 328 I C -0.614 175.660 176.117 0.261 0.000 1.012 328 I CA -0.620 60.912 61.300 0.387 0.000 1.195 328 I CB 0.379 38.512 38.000 0.221 0.000 1.350 328 I HN 0.312 nan 8.210 nan 0.000 0.464 329 F N 7.078 127.143 119.950 0.192 0.000 2.492 329 F HA 0.512 4.659 4.527 -0.634 0.000 0.327 329 F C -1.858 173.791 175.800 -0.252 0.000 1.079 329 F CA -2.228 55.773 58.000 0.002 0.000 0.967 329 F CB 1.543 40.470 39.000 -0.122 0.000 1.169 329 F HN 0.273 nan 8.300 nan 0.000 0.472 330 P HA -0.024 nan 4.420 nan 0.000 0.264 330 P C 0.289 177.388 177.300 -0.336 0.000 1.193 330 P CA 0.360 62.858 63.100 -1.004 0.000 0.763 330 P CB 0.483 31.403 31.700 -1.301 0.000 0.810 331 F N 0.910 120.608 119.950 -0.419 0.000 2.234 331 F HA 0.044 4.190 4.527 -0.635 0.000 0.296 331 F C 1.315 177.002 175.800 -0.189 0.000 1.089 331 F CA 1.626 59.480 58.000 -0.244 0.000 1.343 331 F CB 0.167 39.011 39.000 -0.261 0.000 1.040 331 F HN 0.252 nan 8.300 nan 0.000 0.498 332 D N -1.211 119.196 120.400 0.011 0.000 2.609 332 D HA 0.241 4.501 4.640 -0.635 0.000 0.239 332 D C -1.895 174.459 176.300 0.090 0.000 1.229 332 D CA -0.372 53.635 54.000 0.011 0.000 0.808 332 D CB 2.132 42.915 40.800 -0.028 0.000 1.448 332 D HN -0.247 nan 8.370 nan 0.000 0.433 333 L N 2.684 123.938 121.223 0.053 0.000 2.333 333 L HA 0.659 4.618 4.340 -0.635 0.000 0.280 333 L C -1.452 175.349 176.870 -0.116 0.000 1.004 333 L CA -0.556 54.278 54.840 -0.010 0.000 0.820 333 L CB 1.270 43.320 42.059 -0.016 0.000 1.247 333 L HN 0.228 nan 8.230 nan 0.000 0.416 334 V N 3.516 123.284 119.914 -0.244 0.000 2.925 334 V HA 0.501 4.240 4.120 -0.635 0.000 0.311 334 V C -0.368 175.363 176.094 -0.605 0.000 1.104 334 V CA -0.773 61.327 62.300 -0.332 0.000 0.954 334 V CB 2.419 34.104 31.823 -0.230 0.000 1.022 334 V HN 0.696 nan 8.190 nan 0.000 0.427 335 K N 1.268 121.447 120.400 -0.368 0.000 2.267 335 K HA 0.767 4.706 4.320 -0.635 0.000 0.246 335 K C -0.560 175.986 176.600 -0.091 0.000 0.954 335 K CA 0.251 56.366 56.287 -0.286 0.000 0.824 335 K CB 1.686 34.107 32.500 -0.131 0.000 1.167 335 K HN 1.139 nan 8.250 nan 0.000 0.431 336 D N 2.342 122.794 120.400 0.088 0.000 2.248 336 D HA 0.433 4.692 4.640 -0.635 0.000 0.246 336 D C -2.148 174.266 176.300 0.191 0.000 1.027 336 D CA -1.857 52.306 54.000 0.273 0.000 0.853 336 D CB 1.256 42.409 40.800 0.588 0.000 1.243 336 D HN 0.538 nan 8.370 nan 0.000 0.462 337 P HA 0.422 nan 4.420 nan 0.000 0.240 337 P C -0.160 177.209 177.300 0.115 0.000 1.594 337 P CA 0.874 64.043 63.100 0.114 0.000 1.184 337 P CB -0.345 31.417 31.700 0.103 0.000 1.915 355 L N 1.774 123.088 121.223 0.152 0.000 2.342 355 L HA 0.761 4.720 4.340 -0.635 0.000 0.271 355 L C 1.415 178.393 176.870 0.181 0.000 1.008 355 L CA 0.042 54.971 54.840 0.148 0.000 0.818 355 L CB 2.004 44.172 42.059 0.181 0.000 1.296 355 L HN 1.094 nan 8.230 nan 0.000 0.427 356 S N 1.255 117.041 115.700 0.143 0.000 2.603 356 S HA 0.184 4.273 4.470 -0.635 0.000 0.220 356 S C 1.017 175.686 174.600 0.116 0.000 0.967 356 S CA 0.372 58.698 58.200 0.209 0.000 0.920 356 S CB -0.232 63.044 63.200 0.126 0.000 0.773 356 S HN 0.608 nan 8.310 nan 0.000 0.529 357 R N 1.009 121.530 120.500 0.035 0.000 2.310 357 R HA 0.698 4.658 4.340 -0.635 0.000 0.324 357 R C -0.640 175.612 176.300 -0.079 0.000 0.955 357 R CA -0.749 55.238 56.100 -0.188 0.000 0.830 357 R CB -0.690 29.524 30.300 -0.143 0.000 1.154 357 R HN 0.663 nan 8.270 nan 0.000 0.458 358 F N -0.257 119.721 119.950 0.045 0.000 2.576 358 F HA 0.773 4.919 4.527 -0.635 0.000 0.313 358 F C -0.525 175.300 175.800 0.042 0.000 1.078 358 F CA -2.684 55.369 58.000 0.089 0.000 0.921 358 F CB 1.299 40.459 39.000 0.266 0.000 1.232 358 F HN 0.385 nan 8.300 nan 0.000 0.459 359 F N 1.898 122.099 119.950 0.419 0.000 2.418 359 F HA 0.433 4.580 4.527 -0.634 0.000 0.341 359 F C 0.100 176.008 175.800 0.180 0.000 1.120 359 F CA -0.638 57.472 58.000 0.183 0.000 1.232 359 F CB 1.140 40.205 39.000 0.109 0.000 1.175 359 F HN 0.489 nan 8.300 nan 0.000 0.569 360 L N 3.573 124.929 121.223 0.220 0.000 2.307 360 L HA 0.494 4.453 4.340 -0.635 0.000 0.284 360 L C -1.542 175.240 176.870 -0.147 0.000 1.023 360 L CA -0.404 54.468 54.840 0.053 0.000 0.810 360 L CB 0.845 42.855 42.059 -0.082 0.000 1.231 360 L HN 0.535 nan 8.230 nan 0.000 0.423 361 Y N 4.572 124.781 120.300 -0.153 0.000 2.576 361 Y HA 0.546 4.715 4.550 -0.635 0.000 0.346 361 Y C -2.180 173.622 175.900 -0.162 0.000 1.018 361 Y CA -1.900 56.091 58.100 -0.182 0.000 1.050 361 Y CB 1.993 40.225 38.460 -0.381 0.000 1.280 361 Y HN 0.473 nan 8.280 nan 0.000 0.474 362 P HA 0.043 nan 4.420 nan 0.000 0.272 362 P C -0.393 176.881 177.300 -0.043 0.000 1.240 362 P CA -0.433 62.603 63.100 -0.107 0.000 0.791 362 P CB 0.816 32.400 31.700 -0.194 0.000 0.978 363 R N 2.181 122.630 120.500 -0.085 0.000 2.316 363 R HA 0.338 4.297 4.340 -0.635 0.000 0.314 363 R C 0.157 176.381 176.300 -0.128 0.000 1.069 363 R CA -0.154 55.889 56.100 -0.094 0.000 0.959 363 R CB -1.136 29.088 30.300 -0.126 0.000 0.987 363 R HN 0.434 nan 8.270 nan 0.000 0.446 364 M N 2.980 122.518 119.600 -0.104 0.000 2.598 364 M HA 0.365 4.464 4.480 -0.635 0.000 0.317 364 M C 0.889 177.122 176.300 -0.112 0.000 1.201 364 M CA -0.908 54.325 55.300 -0.111 0.000 0.971 364 M CB 1.700 34.253 32.600 -0.079 0.000 1.657 364 M HN 0.676 nan 8.290 nan 0.000 0.470 365 Q N 0.705 120.408 119.800 -0.162 0.000 2.165 365 Q HA 0.183 4.142 4.340 -0.635 0.000 0.197 365 Q C 0.219 176.128 176.000 -0.151 0.000 0.952 365 Q CA 0.802 56.419 55.803 -0.309 0.000 0.848 365 Q CB 0.675 28.919 28.738 -0.824 0.000 0.931 365 Q HN 0.750 nan 8.270 nan 0.000 0.470 366 S N -1.562 114.149 115.700 0.018 0.000 2.727 366 S HA 0.553 4.642 4.470 -0.635 0.000 0.278 366 S C -1.778 172.900 174.600 0.130 0.000 1.186 366 S CA -0.516 57.777 58.200 0.155 0.000 0.836 366 S CB 0.492 63.931 63.200 0.397 0.000 1.186 366 S HN 0.540 nan 8.310 nan 0.000 0.499 367 N N 0.049 118.833 118.700 0.140 0.000 2.381 367 N HA 0.500 4.860 4.740 -0.635 0.000 0.294 367 N C 0.256 175.843 175.510 0.128 0.000 1.216 367 N CA -0.878 52.220 53.050 0.080 0.000 0.803 367 N CB 0.811 39.315 38.487 0.028 0.000 1.372 367 N HN 0.389 nan 8.380 nan 0.000 0.500 368 L N 0.083 121.345 121.223 0.065 0.000 2.217 368 L HA 0.038 3.997 4.340 -0.635 0.000 0.211 368 L C 2.271 179.278 176.870 0.228 0.000 1.107 368 L CA 1.541 56.467 54.840 0.144 0.000 0.783 368 L CB -0.863 41.236 42.059 0.067 0.000 0.919 368 L HN 0.886 nan 8.230 nan 0.000 0.442 369 Q N -1.000 118.818 119.800 0.029 0.000 2.002 369 Q HA -0.228 3.731 4.340 -0.635 0.000 0.204 369 Q C 1.855 178.115 176.000 0.434 0.000 0.988 369 Q CA 2.785 58.610 55.803 0.037 0.000 0.843 369 Q CB -0.179 28.455 28.738 -0.173 0.000 0.908 369 Q HN 0.539 nan 8.270 nan 0.000 0.420 370 T N 0.508 115.231 114.554 0.281 0.000 2.708 370 T HA -0.153 3.816 4.350 -0.635 0.000 0.266 370 T C 1.367 176.252 174.700 0.308 0.000 1.037 370 T CA 1.371 63.636 62.100 0.275 0.000 1.146 370 T CB -0.484 68.508 68.868 0.207 0.000 0.865 370 T HN 0.322 nan 8.240 nan 0.000 0.435 371 F N 1.794 121.846 119.950 0.171 0.000 2.134 371 F HA 0.058 4.203 4.527 -0.638 0.000 0.299 371 F C 2.431 178.286 175.800 0.091 0.000 1.097 371 F CA 1.207 59.270 58.000 0.105 0.000 1.264 371 F CB -0.672 38.368 39.000 0.067 0.000 1.001 371 F HN 0.188 nan 8.300 nan 0.000 0.479 372 G N -0.485 108.551 108.800 0.392 0.000 2.418 372 G HA2 -0.253 3.326 3.960 -0.635 0.000 0.217 372 G HA3 -0.253 3.326 3.960 -0.635 0.000 0.217 372 G C 1.508 176.397 174.900 -0.018 0.000 1.158 372 G CA 0.920 46.142 45.100 0.203 0.000 0.771 372 G HN 0.420 nan 8.290 nan 0.000 0.545 373 E N -0.190 120.072 120.200 0.103 0.000 2.077 373 E HA -0.093 3.876 4.350 -0.635 0.000 0.193 373 E C 2.725 179.313 176.600 -0.021 0.000 0.989 373 E CA 1.020 57.430 56.400 0.017 0.000 0.800 373 E CB -0.107 29.677 29.700 0.139 0.000 0.746 373 E HN 0.309 nan 8.360 nan 0.000 0.452 374 V N 1.395 121.288 119.914 -0.035 0.000 2.358 374 V HA -0.243 3.497 4.120 -0.635 0.000 0.246 374 V C 2.277 178.313 176.094 -0.097 0.000 1.047 374 V CA 1.344 63.608 62.300 -0.060 0.000 1.035 374 V CB -0.445 31.258 31.823 -0.201 0.000 0.658 374 V HN 0.266 nan 8.190 nan 0.000 0.452 375 L N -0.770 120.300 121.223 -0.255 0.000 2.012 375 L HA -0.233 3.726 4.340 -0.635 0.000 0.210 375 L C 2.512 179.313 176.870 -0.115 0.000 1.073 375 L CA 1.528 56.228 54.840 -0.234 0.000 0.748 375 L CB -0.725 41.169 42.059 -0.277 0.000 0.891 375 L HN 0.332 nan 8.230 nan 0.000 0.431 376 L N -0.326 120.825 121.223 -0.121 0.000 1.990 376 L HA -0.238 3.721 4.340 -0.635 0.000 0.213 376 L C 2.673 179.501 176.870 -0.070 0.000 1.072 376 L CA 1.976 56.755 54.840 -0.102 0.000 0.755 376 L CB -0.569 41.407 42.059 -0.139 0.000 0.889 376 L HN 0.125 nan 8.230 nan 0.000 0.432 377 S N -1.273 114.394 115.700 -0.055 0.000 2.387 377 S HA -0.235 3.854 4.470 -0.635 0.000 0.230 377 S C 1.458 175.920 174.600 -0.230 0.000 1.035 377 S CA 1.845 59.972 58.200 -0.121 0.000 1.014 377 S CB -0.625 62.522 63.200 -0.088 0.000 0.836 377 S HN 0.673 nan 8.310 nan 0.000 0.466 378 H N 0.033 119.067 119.070 -0.060 0.000 2.542 378 H HA 0.285 4.460 4.556 -0.636 0.000 0.283 378 H C 1.879 177.214 175.328 0.011 0.000 1.059 378 H CA 0.382 56.429 56.048 -0.002 0.000 1.162 378 H CB 0.136 29.879 29.762 -0.031 0.000 1.539 378 H HN 0.376 nan 8.280 nan 0.000 0.543 379 S N -0.551 115.174 115.700 0.042 0.000 2.447 379 S HA -0.173 3.916 4.470 -0.635 0.000 0.233 379 S C 2.064 176.673 174.600 0.015 0.000 1.006 379 S CA 1.063 59.275 58.200 0.020 0.000 0.957 379 S CB -0.129 63.066 63.200 -0.010 0.000 0.773 379 S HN 0.446 nan 8.310 nan 0.000 0.507 380 S N 1.708 117.407 115.700 -0.001 0.000 2.456 380 S HA -0.042 4.047 4.470 -0.635 0.000 0.224 380 S C 2.008 176.590 174.600 -0.030 0.000 1.035 380 S CA 0.770 58.957 58.200 -0.021 0.000 0.940 380 S CB -1.075 62.103 63.200 -0.037 0.000 0.799 380 S HN 0.729 nan 8.310 nan 0.000 0.508 381 T N -0.869 113.678 114.554 -0.011 0.000 2.937 381 T HA 0.090 4.059 4.350 -0.635 0.000 0.260 381 T C 0.506 175.064 174.700 -0.236 0.000 1.051 381 T CA 0.788 62.835 62.100 -0.087 0.000 1.141 381 T CB -0.588 68.266 68.868 -0.024 0.000 0.879 381 T HN 0.576 nan 8.240 nan 0.000 0.459 382 H N 0.604 119.688 119.070 0.023 0.000 2.412 382 H HA 0.492 4.667 4.556 -0.636 0.000 0.239 382 H C 1.278 176.595 175.328 -0.019 0.000 1.388 382 H CA -0.569 55.484 56.048 0.008 0.000 1.148 382 H CB 0.760 30.530 29.762 0.013 0.000 1.637 382 H HN 0.238 nan 8.280 nan 0.000 0.542 383 K N 0.265 120.677 120.400 0.020 0.000 2.009 383 K HA -0.159 3.780 4.320 -0.635 0.000 0.210 383 K C 1.615 178.194 176.600 -0.034 0.000 1.049 383 K CA 1.802 58.084 56.287 -0.007 0.000 0.929 383 K CB 0.180 32.658 32.500 -0.037 0.000 0.714 383 K HN 0.263 nan 8.250 nan 0.000 0.440 384 S N 0.948 116.604 115.700 -0.074 0.000 2.368 384 S HA -0.116 3.973 4.470 -0.635 0.000 0.224 384 S C 1.713 176.122 174.600 -0.317 0.000 1.029 384 S CA 0.990 59.054 58.200 -0.227 0.000 0.988 384 S CB -0.285 62.825 63.200 -0.150 0.000 0.838 384 S HN 0.282 nan 8.310 nan 0.000 0.462 385 L N 2.029 123.234 121.223 -0.030 0.000 2.012 385 L HA -0.052 3.908 4.340 -0.635 0.000 0.210 385 L C 2.185 179.057 176.870 0.002 0.000 1.073 385 L CA 1.705 56.604 54.840 0.099 0.000 0.748 385 L CB -0.853 41.305 42.059 0.165 0.000 0.891 385 L HN 0.130 nan 8.230 nan 0.000 0.431 386 V N -0.658 119.242 119.914 -0.023 0.000 2.343 386 V HA -0.330 3.409 4.120 -0.635 0.000 0.247 386 V C 2.539 178.568 176.094 -0.107 0.000 1.051 386 V CA 1.992 64.242 62.300 -0.083 0.000 1.036 386 V CB -0.918 30.869 31.823 -0.060 0.000 0.654 386 V HN 0.692 nan 8.190 nan 0.000 0.451 387 H N 0.030 119.007 119.070 -0.155 0.000 2.319 387 H HA -0.194 3.975 4.556 -0.646 0.000 0.299 387 H C 2.314 177.621 175.328 -0.035 0.000 1.092 387 H CA 2.501 58.485 56.048 -0.106 0.000 1.302 387 H CB -0.292 29.434 29.762 -0.060 0.000 1.373 387 H HN 0.657 nan 8.280 nan 0.000 0.497 388 H N -1.045 118.024 119.070 -0.002 0.000 2.387 388 H HA -0.027 4.147 4.556 -0.637 0.000 0.299 388 H C 2.330 177.545 175.328 -0.188 0.000 1.090 388 H CA 0.474 56.474 56.048 -0.080 0.000 1.332 388 H CB 0.016 29.793 29.762 0.026 0.000 1.386 388 H HN 0.514 nan 8.280 nan 0.000 0.516 389 A N 1.438 124.217 122.820 -0.068 0.000 1.902 389 A HA -0.201 3.738 4.320 -0.635 0.000 0.217 389 A C 2.268 179.739 177.584 -0.187 0.000 1.181 389 A CA 1.506 53.478 52.037 -0.109 0.000 0.623 389 A CB -0.367 18.606 19.000 -0.046 0.000 0.818 389 A HN 0.328 nan 8.150 nan 0.000 0.443 390 R N -0.592 119.686 120.500 -0.369 0.000 2.081 390 R HA -0.016 3.943 4.340 -0.635 0.000 0.235 390 R C 2.096 178.129 176.300 -0.445 0.000 1.131 390 R CA 1.355 57.037 56.100 -0.696 0.000 0.960 390 R CB -0.538 28.863 30.300 -1.498 0.000 0.856 390 R HN 0.507 nan 8.270 nan 0.000 0.436 391 L N 0.516 121.578 121.223 -0.269 0.000 2.013 391 L HA -0.276 3.683 4.340 -0.635 0.000 0.212 391 L C 2.747 179.591 176.870 -0.044 0.000 1.073 391 L CA 1.504 56.327 54.840 -0.029 0.000 0.753 391 L CB -0.480 41.546 42.059 -0.056 0.000 0.890 391 L HN 0.198 nan 8.230 nan 0.000 0.432 392 Q N 0.498 120.242 119.800 -0.093 0.000 2.050 392 Q HA -0.182 3.777 4.340 -0.635 0.000 0.202 392 Q C 2.140 178.105 176.000 -0.059 0.000 0.980 392 Q CA 1.743 57.495 55.803 -0.085 0.000 0.840 392 Q CB -0.417 28.249 28.738 -0.120 0.000 0.898 392 Q HN 0.436 nan 8.270 nan 0.000 0.424 393 L N -0.238 120.937 121.223 -0.081 0.000 2.042 393 L HA -0.210 3.749 4.340 -0.635 0.000 0.210 393 L C 2.372 179.263 176.870 0.036 0.000 1.076 393 L CA 1.768 56.578 54.840 -0.050 0.000 0.749 393 L CB -0.811 41.205 42.059 -0.071 0.000 0.893 393 L HN 0.289 nan 8.230 nan 0.000 0.432 394 T N 0.173 114.776 114.554 0.082 0.000 2.708 394 T HA -0.180 3.789 4.350 -0.635 0.000 0.266 394 T C 1.965 176.787 174.700 0.203 0.000 1.037 394 T CA 1.306 63.537 62.100 0.218 0.000 1.146 394 T CB -0.329 68.764 68.868 0.375 0.000 0.865 394 T HN 0.176 nan 8.240 nan 0.000 0.435 395 L N 0.746 122.032 121.223 0.103 0.000 2.012 395 L HA -0.177 3.782 4.340 -0.635 0.000 0.210 395 L C 3.055 180.062 176.870 0.228 0.000 1.073 395 L CA 1.194 56.084 54.840 0.082 0.000 0.748 395 L CB -0.515 41.489 42.059 -0.092 0.000 0.891 395 L HN 0.199 nan 8.230 nan 0.000 0.431 396 Q N -0.593 119.290 119.800 0.139 0.000 2.049 396 Q HA -0.094 3.866 4.340 -0.635 0.000 0.198 396 Q C 2.444 178.535 176.000 0.153 0.000 0.971 396 Q CA 1.216 57.106 55.803 0.145 0.000 0.833 396 Q CB -0.577 28.187 28.738 0.043 0.000 0.896 396 Q HN 0.361 nan 8.270 nan 0.000 0.434 397 V N 1.353 121.338 119.914 0.117 0.000 2.407 397 V HA -0.235 3.504 4.120 -0.635 0.000 0.248 397 V C 2.327 178.479 176.094 0.096 0.000 1.055 397 V CA 1.376 63.731 62.300 0.092 0.000 1.049 397 V CB -0.582 31.281 31.823 0.067 0.000 0.662 397 V HN 0.250 nan 8.190 nan 0.000 0.455 398 I N -0.245 120.417 120.570 0.154 0.000 2.226 398 I HA -0.261 3.528 4.170 -0.635 0.000 0.245 398 I C 2.740 178.918 176.117 0.102 0.000 1.100 398 I CA 1.842 63.222 61.300 0.134 0.000 1.374 398 I CB -0.459 37.729 38.000 0.314 0.000 1.057 398 I HN 0.212 nan 8.210 nan 0.000 0.413 399 R N 1.295 121.901 120.500 0.177 0.000 2.081 399 R HA -0.158 3.801 4.340 -0.635 0.000 0.235 399 R C 2.342 178.761 176.300 0.199 0.000 1.131 399 R CA 1.400 57.589 56.100 0.148 0.000 0.960 399 R CB -0.191 30.215 30.300 0.176 0.000 0.856 399 R HN 0.306 nan 8.270 nan 0.000 0.436 400 L N 0.475 121.850 121.223 0.255 0.000 2.017 400 L HA -0.189 3.770 4.340 -0.635 0.000 0.208 400 L C 2.455 179.531 176.870 0.344 0.000 1.073 400 L CA 1.176 56.246 54.840 0.383 0.000 0.745 400 L CB -0.305 41.961 42.059 0.345 0.000 0.894 400 L HN 0.275 nan 8.230 nan 0.000 0.432 401 L N -0.843 120.447 121.223 0.111 0.000 2.156 401 L HA -0.151 3.808 4.340 -0.635 0.000 0.208 401 L C 2.804 179.528 176.870 -0.245 0.000 1.095 401 L CA 0.888 55.665 54.840 -0.105 0.000 0.770 401 L CB -0.527 41.400 42.059 -0.220 0.000 0.914 401 L HN 0.248 nan 8.230 nan 0.000 0.439 402 A N -0.598 122.179 122.820 -0.072 0.000 1.902 402 A HA -0.208 3.731 4.320 -0.635 0.000 0.217 402 A C 2.478 180.144 177.584 0.136 0.000 1.181 402 A CA 2.096 54.126 52.037 -0.011 0.000 0.623 402 A CB -0.581 18.429 19.000 0.018 0.000 0.818 402 A HN 0.392 nan 8.150 nan 0.000 0.443 403 S N -0.422 115.447 115.700 0.283 0.000 2.351 403 S HA -0.192 3.897 4.470 -0.635 0.000 0.220 403 S C 1.890 176.770 174.600 0.467 0.000 1.035 403 S CA 1.578 60.032 58.200 0.423 0.000 1.031 403 S CB -0.587 62.902 63.200 0.481 0.000 0.928 403 S HN 0.500 nan 8.310 nan 0.000 0.433 404 L N 1.656 123.230 121.223 0.585 0.000 2.043 404 L HA -0.200 3.759 4.340 -0.635 0.000 0.212 404 L C 2.059 179.199 176.870 0.449 0.000 1.075 404 L CA 1.951 57.080 54.840 0.481 0.000 0.752 404 L CB -0.721 41.491 42.059 0.256 0.000 0.891 404 L HN 0.465 nan 8.230 nan 0.000 0.432 405 H N -3.138 116.031 119.070 0.164 0.000 2.428 405 H HA -0.172 4.003 4.556 -0.635 0.000 0.296 405 H C 2.027 177.267 175.328 -0.146 0.000 1.062 405 H CA 0.849 56.811 56.048 -0.142 0.000 1.350 405 H CB 0.053 29.478 29.762 -0.562 0.000 1.403 405 H HN 0.532 nan 8.280 nan 0.000 0.533 406 H N 0.189 119.261 119.070 0.003 0.000 2.421 406 H HA -0.173 4.002 4.556 -0.635 0.000 0.298 406 H C 1.217 176.460 175.328 -0.142 0.000 1.087 406 H CA 1.398 57.362 56.048 -0.139 0.000 1.330 406 H CB -0.203 29.350 29.762 -0.347 0.000 1.388 406 H HN 0.328 nan 8.280 nan 0.000 0.526 407 Y N -0.397 119.829 120.300 -0.124 0.000 2.578 407 Y HA 0.145 4.314 4.550 -0.636 0.000 0.297 407 Y C 1.899 177.814 175.900 0.024 0.000 1.176 407 Y CA 0.735 58.782 58.100 -0.089 0.000 1.315 407 Y CB 0.148 38.636 38.460 0.046 0.000 1.031 407 Y HN 0.476 nan 8.280 nan 0.000 0.524 408 G N 0.373 109.317 108.800 0.239 0.000 2.137 408 G HA2 -0.254 3.325 3.960 -0.635 0.000 0.237 408 G HA3 -0.254 3.325 3.960 -0.635 0.000 0.237 408 G C -0.218 174.904 174.900 0.370 0.000 1.002 408 G CA 0.186 45.499 45.100 0.355 0.000 0.702 408 G HN 0.268 nan 8.290 nan 0.000 0.515 409 L N -1.010 120.480 121.223 0.445 0.000 2.303 409 L HA 0.883 4.842 4.340 -0.635 0.000 0.266 409 L C 0.100 177.230 176.870 0.434 0.000 1.011 409 L CA -1.545 53.492 54.840 0.327 0.000 0.818 409 L CB 2.249 44.457 42.059 0.247 0.000 1.326 409 L HN -0.073 nan 8.230 nan 0.000 0.435 410 V N -0.290 119.788 119.914 0.273 0.000 2.638 410 V HA 0.206 3.945 4.120 -0.635 0.000 0.306 410 V C 0.516 176.775 176.094 0.275 0.000 1.052 410 V CA -0.564 61.915 62.300 0.298 0.000 0.885 410 V CB 1.579 33.459 31.823 0.096 0.000 0.999 410 V HN 0.765 nan 8.190 nan 0.000 0.424 411 H N 3.807 123.033 119.070 0.261 0.000 2.326 411 H HA -0.117 4.060 4.556 -0.633 0.000 0.301 411 H C 1.872 177.305 175.328 0.175 0.000 1.081 411 H CA 2.732 58.903 56.048 0.205 0.000 1.334 411 H CB 0.564 30.412 29.762 0.142 0.000 1.385 411 H HN 1.118 nan 8.280 nan 0.000 0.504 412 T N -3.809 110.950 114.554 0.342 0.000 8.650 412 T HA -0.291 3.678 4.350 -0.635 0.000 0.321 412 T C 0.410 175.327 174.700 0.361 0.000 2.013 412 T CA 1.651 63.823 62.100 0.120 0.000 3.192 412 T CB -2.458 66.306 68.868 -0.173 0.000 2.061 412 T HN 0.657 nan 8.240 nan 0.000 1.035 413 Y N 0.463 121.002 120.300 0.398 0.000 2.634 413 Y HA 0.548 4.716 4.550 -0.636 0.000 0.300 413 Y C -0.075 175.927 175.900 0.171 0.000 0.977 413 Y CA -1.481 56.775 58.100 0.259 0.000 1.134 413 Y CB 0.401 38.906 38.460 0.076 0.000 1.161 413 Y HN 0.441 nan 8.280 nan 0.000 0.623 414 L N 3.725 125.081 121.223 0.222 0.000 2.433 414 L HA 0.344 4.304 4.340 -0.635 0.000 0.275 414 L C -0.656 176.061 176.870 -0.256 0.000 1.128 414 L CA 0.732 55.404 54.840 -0.280 0.000 0.875 414 L CB 0.238 42.155 42.059 -0.236 0.000 1.171 414 L HN 0.389 nan 8.230 nan 0.000 0.463 415 R N 4.756 124.986 120.500 -0.451 0.000 2.837 415 R HA 0.403 4.362 4.340 -0.635 0.000 0.271 415 R C -1.937 174.120 176.300 -0.406 0.000 0.993 415 R CA -1.712 54.021 56.100 -0.612 0.000 0.931 415 R CB 1.421 31.177 30.300 -0.907 0.000 1.206 415 R HN 0.320 nan 8.270 nan 0.000 0.474 416 P HA -0.235 nan 4.420 nan 0.000 0.216 416 P C 1.343 178.486 177.300 -0.263 0.000 1.154 416 P CA 0.963 63.876 63.100 -0.311 0.000 0.865 416 P CB 0.236 31.551 31.700 -0.642 0.000 0.789 417 V N 0.289 120.018 119.914 -0.309 0.000 2.469 417 V HA -0.231 3.508 4.120 -0.635 0.000 0.251 417 V C 1.274 177.253 176.094 -0.192 0.000 1.064 417 V CA 2.213 64.383 62.300 -0.217 0.000 1.066 417 V CB -1.053 30.635 31.823 -0.225 0.000 0.667 417 V HN 0.066 nan 8.190 nan 0.000 0.461 418 D N -0.145 120.102 120.400 -0.254 0.000 2.363 418 D HA 0.086 4.345 4.640 -0.635 0.000 0.226 418 D C 0.499 176.675 176.300 -0.207 0.000 1.020 418 D CA 0.359 54.210 54.000 -0.249 0.000 0.892 418 D CB -0.055 40.553 40.800 -0.321 0.000 0.900 418 D HN 0.333 nan 8.370 nan 0.000 0.531 419 I N 2.277 122.755 120.570 -0.153 0.000 2.297 419 I HA 0.124 3.914 4.170 -0.635 0.000 0.291 419 I C 0.431 176.532 176.117 -0.028 0.000 1.033 419 I CA -0.757 60.498 61.300 -0.075 0.000 1.253 419 I CB 0.905 38.868 38.000 -0.061 0.000 1.396 419 I HN -0.286 nan 8.210 nan 0.000 0.476 420 V N 5.935 125.867 119.914 0.029 0.000 2.769 420 V HA 0.711 4.450 4.120 -0.635 0.000 0.312 420 V C -0.412 175.766 176.094 0.139 0.000 1.058 420 V CA -0.868 61.465 62.300 0.054 0.000 0.952 420 V CB 2.390 34.222 31.823 0.015 0.000 1.019 420 V HN 0.473 nan 8.190 nan 0.000 0.445 421 L N 2.813 124.104 121.223 0.113 0.000 2.385 421 L HA 0.609 4.568 4.340 -0.635 0.000 0.273 421 L C -0.874 176.103 176.870 0.177 0.000 0.990 421 L CA -0.707 54.236 54.840 0.172 0.000 0.821 421 L CB 1.933 44.023 42.059 0.052 0.000 1.279 421 L HN 0.924 nan 8.230 nan 0.000 0.412 422 D N 1.298 121.838 120.400 0.232 0.000 2.387 422 D HA 0.286 4.545 4.640 -0.635 0.000 0.251 422 D C 0.896 177.246 176.300 0.082 0.000 1.141 422 D CA -0.185 53.865 54.000 0.083 0.000 0.987 422 D CB 1.078 41.923 40.800 0.076 0.000 1.116 422 D HN 0.528 nan 8.370 nan 0.000 0.491 423 Q N 0.435 120.190 119.800 -0.075 0.000 2.291 423 Q HA -0.139 3.821 4.340 -0.635 0.000 0.206 423 Q C 1.940 178.002 176.000 0.104 0.000 0.976 423 Q CA 1.602 57.340 55.803 -0.109 0.000 0.875 423 Q CB -0.894 27.756 28.738 -0.147 0.000 0.927 423 Q HN 0.628 nan 8.270 nan 0.000 0.450 424 R N -1.384 119.178 120.500 0.104 0.000 2.310 424 R HA 0.332 4.291 4.340 -0.635 0.000 0.202 424 R C 1.374 177.745 176.300 0.120 0.000 0.933 424 R CA 0.413 56.578 56.100 0.107 0.000 1.054 424 R CB 0.414 30.760 30.300 0.077 0.000 0.985 424 R HN 0.616 nan 8.270 nan 0.000 0.489 425 G N 0.311 109.215 108.800 0.174 0.000 2.176 425 G HA2 -0.234 3.345 3.960 -0.635 0.000 0.232 425 G HA3 -0.234 3.345 3.960 -0.635 0.000 0.232 425 G C 0.438 175.335 174.900 -0.005 0.000 0.986 425 G CA -0.329 44.828 45.100 0.094 0.000 0.643 425 G HN 0.532 nan 8.290 nan 0.000 0.522 426 G N -0.584 108.230 108.800 0.024 0.000 2.491 426 G HA2 0.556 4.135 3.960 -0.635 0.000 0.242 426 G HA3 0.556 4.135 3.960 -0.635 0.000 0.242 426 G C -0.017 174.740 174.900 -0.238 0.000 1.266 426 G CA 0.416 45.398 45.100 -0.197 0.000 0.844 426 G HN 1.018 nan 8.290 nan 0.000 0.571 427 V N 2.037 121.652 119.914 -0.499 0.000 2.417 427 V HA 0.582 4.321 4.120 -0.635 0.000 0.291 427 V C -0.653 175.143 176.094 -0.496 0.000 1.024 427 V CA -0.426 61.689 62.300 -0.309 0.000 0.861 427 V CB 0.882 32.581 31.823 -0.206 0.000 0.985 427 V HN 0.548 nan 8.190 nan 0.000 0.436 428 F N 3.981 123.892 119.950 -0.066 0.000 2.577 428 F HA 0.689 4.835 4.527 -0.634 0.000 0.318 428 F C -0.376 175.449 175.800 0.042 0.000 1.065 428 F CA -0.967 57.037 58.000 0.007 0.000 0.929 428 F CB 1.907 40.922 39.000 0.025 0.000 1.237 428 F HN 0.293 nan 8.300 nan 0.000 0.468 429 L N 1.436 122.870 121.223 0.351 0.000 2.295 429 L HA 0.735 4.694 4.340 -0.635 0.000 0.285 429 L C -0.156 176.685 176.870 -0.048 0.000 1.035 429 L CA 0.365 55.274 54.840 0.115 0.000 0.806 429 L CB 1.334 43.484 42.059 0.152 0.000 1.214 429 L HN 0.733 nan 8.230 nan 0.000 0.426 430 T N 2.203 116.545 114.554 -0.353 0.000 2.645 430 T HA 0.619 4.588 4.350 -0.635 0.000 0.273 430 T C 0.174 174.458 174.700 -0.692 0.000 0.960 430 T CA -0.101 61.703 62.100 -0.493 0.000 1.051 430 T CB 0.988 69.746 68.868 -0.183 0.000 1.366 430 T HN 1.326 nan 8.240 nan 0.000 0.536 431 G N 1.008 109.525 108.800 -0.471 0.000 2.272 431 G HA2 -0.193 3.387 3.960 -0.635 0.000 0.280 431 G HA3 -0.193 3.387 3.960 -0.635 0.000 0.280 431 G C 0.121 174.722 174.900 -0.499 0.000 1.067 431 G CA 0.335 45.225 45.100 -0.351 0.000 0.902 431 G HN 0.509 nan 8.290 nan 0.000 0.500 432 F N 0.678 120.385 119.950 -0.404 0.000 2.676 432 F HA 0.165 4.311 4.527 -0.635 0.000 0.300 432 F C 2.225 177.829 175.800 -0.326 0.000 1.160 432 F CA 0.383 58.085 58.000 -0.496 0.000 1.401 432 F CB 0.249 38.798 39.000 -0.752 0.000 1.037 432 F HN 0.511 nan 8.300 nan 0.000 0.522 433 E N -0.369 119.700 120.200 -0.217 0.000 2.268 433 E HA -0.193 3.776 4.350 -0.635 0.000 0.195 433 E C 0.716 177.147 176.600 -0.283 0.000 0.995 433 E CA 1.423 57.678 56.400 -0.243 0.000 0.836 433 E CB -0.499 29.008 29.700 -0.321 0.000 0.763 433 E HN 0.456 nan 8.360 nan 0.000 0.491 434 H N 0.296 119.334 119.070 -0.054 0.000 2.549 434 H HA 0.211 4.387 4.556 -0.635 0.000 0.279 434 H C 0.245 175.545 175.328 -0.048 0.000 1.018 434 H CA -0.602 55.425 56.048 -0.035 0.000 1.175 434 H CB 0.231 29.984 29.762 -0.015 0.000 1.485 434 H HN 0.086 nan 8.280 nan 0.000 0.543 435 L N 2.960 124.211 121.223 0.046 0.000 2.513 435 L HA 0.064 4.023 4.340 -0.635 0.000 0.272 435 L C 0.292 177.200 176.870 0.064 0.000 1.187 435 L CA 0.131 55.014 54.840 0.072 0.000 0.895 435 L CB 0.104 42.241 42.059 0.130 0.000 1.147 435 L HN 0.004 nan 8.230 nan 0.000 0.483 436 V N 2.727 122.673 119.914 0.053 0.000 3.141 436 V HA 0.709 4.448 4.120 -0.635 0.000 0.312 436 V C 0.073 176.183 176.094 0.026 0.000 1.157 436 V CA -1.369 60.945 62.300 0.023 0.000 1.041 436 V CB 1.741 33.554 31.823 -0.016 0.000 1.071 436 V HN 0.696 nan 8.190 nan 0.000 0.441 437 R N 1.005 121.507 120.500 0.003 0.000 2.641 437 R HA 0.323 4.282 4.340 -0.635 0.000 0.269 437 R C -0.215 176.035 176.300 -0.084 0.000 1.074 437 R CA 0.111 56.206 56.100 -0.009 0.000 1.133 437 R CB 0.029 30.321 30.300 -0.013 0.000 1.029 437 R HN 1.022 nan 8.270 nan 0.000 0.488 438 D N 0.657 120.963 120.400 -0.157 0.000 2.472 438 D HA 0.197 4.456 4.640 -0.635 0.000 0.248 438 D C 0.862 177.001 176.300 -0.269 0.000 1.174 438 D CA 1.907 55.672 54.000 -0.393 0.000 0.883 438 D CB 0.322 40.622 40.800 -0.835 0.000 1.149 438 D HN 0.619 nan 8.370 nan 0.000 0.488 439 G N 2.211 110.865 108.800 -0.242 0.000 2.179 439 G HA2 -0.099 3.480 3.960 -0.635 0.000 0.220 439 G HA3 -0.099 3.480 3.960 -0.635 0.000 0.220 439 G C 0.454 175.285 174.900 -0.114 0.000 0.990 439 G CA 0.078 45.082 45.100 -0.161 0.000 0.646 439 G HN 0.910 nan 8.290 nan 0.000 0.517 440 A N -0.181 122.573 122.820 -0.111 0.000 2.313 440 A HA 0.888 4.827 4.320 -0.635 0.000 0.261 440 A C 0.781 178.312 177.584 -0.089 0.000 1.090 440 A CA 1.261 53.248 52.037 -0.083 0.000 0.807 440 A CB 0.506 19.465 19.000 -0.068 0.000 1.055 440 A HN 2.052 nan 8.150 nan 0.000 0.492 441 S N -0.688 114.972 115.700 -0.067 0.000 2.475 441 S HA 0.782 4.871 4.470 -0.635 0.000 0.298 441 S C -0.199 174.365 174.600 -0.059 0.000 1.119 441 S CA -0.058 58.103 58.200 -0.065 0.000 1.085 441 S CB 0.898 64.071 63.200 -0.046 0.000 1.028 441 S HN 2.256 nan 8.310 nan 0.000 0.489 442 A N 1.376 124.152 122.820 -0.073 0.000 2.604 442 A HA 0.697 4.637 4.320 -0.635 0.000 0.295 442 A C -0.714 176.835 177.584 -0.059 0.000 1.067 442 A CA -0.452 51.550 52.037 -0.058 0.000 0.683 442 A CB 0.782 19.742 19.000 -0.067 0.000 1.281 442 A HN 1.755 nan 8.150 nan 0.000 0.407 443 V N 2.043 121.944 119.914 -0.021 0.000 2.415 443 V HA 0.441 4.180 4.120 -0.635 0.000 0.267 443 V C 0.680 176.752 176.094 -0.038 0.000 1.042 443 V CA 0.439 62.738 62.300 -0.001 0.000 1.000 443 V CB 0.653 32.513 31.823 0.062 0.000 1.015 443 V HN 1.106 nan 8.190 nan 0.000 0.478 444 S N 8.406 124.059 115.700 -0.079 0.000 2.531 444 S HA 0.419 4.508 4.470 -0.635 0.000 0.279 444 S C -1.119 173.401 174.600 -0.134 0.000 1.305 444 S CA -0.863 57.249 58.200 -0.146 0.000 1.058 444 S CB 1.194 64.328 63.200 -0.110 0.000 0.899 444 S HN 0.875 nan 8.310 nan 0.000 0.493 445 P HA 0.193 nan 4.420 nan 0.000 0.255 445 P C 0.504 177.605 177.300 -0.332 0.000 1.248 445 P CA -0.222 62.785 63.100 -0.157 0.000 0.807 445 P CB -0.144 31.523 31.700 -0.056 0.000 1.150 446 I N 0.962 121.158 120.570 -0.624 0.000 2.906 446 I HA 0.050 3.839 4.170 -0.635 0.000 0.302 446 I C 0.809 176.785 176.117 -0.236 0.000 1.220 446 I CA 0.130 60.927 61.300 -0.839 0.000 1.441 446 I CB 0.367 38.117 38.000 -0.416 0.000 1.336 446 I HN -0.013 nan 8.210 nan 0.000 0.565 447 G N 6.014 114.816 108.800 0.003 0.000 2.539 447 G HA2 0.098 3.677 3.960 -0.635 0.000 0.258 447 G HA3 0.098 3.677 3.960 -0.635 0.000 0.258 447 G C 0.700 175.682 174.900 0.136 0.000 1.202 447 G CA -0.493 44.699 45.100 0.154 0.000 0.851 447 G HN 0.863 nan 8.290 nan 0.000 0.556 448 R N 0.367 120.917 120.500 0.083 0.000 2.127 448 R HA -0.103 3.856 4.340 -0.635 0.000 0.238 448 R C 2.617 178.948 176.300 0.051 0.000 1.134 448 R CA 1.728 57.853 56.100 0.041 0.000 0.975 448 R CB -0.555 29.753 30.300 0.014 0.000 0.865 448 R HN 0.634 nan 8.270 nan 0.000 0.447 449 G N -0.388 108.447 108.800 0.059 0.000 2.440 449 G HA2 -0.244 3.335 3.960 -0.635 0.000 0.218 449 G HA3 -0.244 3.335 3.960 -0.635 0.000 0.218 449 G C 1.010 175.826 174.900 -0.141 0.000 1.154 449 G CA 0.667 45.723 45.100 -0.073 0.000 0.767 449 G HN 0.319 nan 8.290 nan 0.000 0.552 450 F N 1.360 121.404 119.950 0.156 0.000 2.714 450 F HA 0.517 4.664 4.527 -0.635 0.000 0.294 450 F C 1.866 177.781 175.800 0.191 0.000 1.120 450 F CA -0.508 57.617 58.000 0.207 0.000 1.398 450 F CB 0.129 39.273 39.000 0.239 0.000 1.120 450 F HN 0.133 nan 8.300 nan 0.000 0.589 451 A N 1.845 124.780 122.820 0.191 0.000 2.546 451 A HA 0.254 4.193 4.320 -0.635 0.000 0.243 451 A C -2.232 175.182 177.584 -0.285 0.000 1.063 451 A CA -1.112 50.895 52.037 -0.051 0.000 0.757 451 A CB -0.610 18.348 19.000 -0.070 0.000 0.991 451 A HN -0.053 nan 8.150 nan 0.000 0.503 452 P HA 0.116 nan 4.420 nan 0.000 0.269 452 P C -1.959 174.825 177.300 -0.861 0.000 1.215 452 P CA -1.117 61.175 63.100 -1.348 0.000 0.780 452 P CB 0.061 31.134 31.700 -1.044 0.000 0.898 453 P HA -0.211 nan 4.420 nan 0.000 0.218 453 P C 1.380 178.491 177.300 -0.315 0.000 1.148 453 P CA 1.491 64.308 63.100 -0.470 0.000 0.822 453 P CB -0.241 31.267 31.700 -0.319 0.000 0.784 454 E N -0.896 119.081 120.200 -0.372 0.000 2.150 454 E HA -0.118 3.851 4.350 -0.635 0.000 0.193 454 E C 1.399 177.906 176.600 -0.155 0.000 0.985 454 E CA 1.553 57.809 56.400 -0.240 0.000 0.814 454 E CB -1.704 27.861 29.700 -0.225 0.000 0.752 454 E HN 0.170 nan 8.360 nan 0.000 0.466 455 T N 1.314 115.766 114.554 -0.170 0.000 2.777 455 T HA -0.078 3.891 4.350 -0.635 0.000 0.266 455 T C 1.938 176.583 174.700 -0.093 0.000 1.040 455 T CA 1.992 64.043 62.100 -0.082 0.000 1.141 455 T CB -0.434 68.408 68.868 -0.044 0.000 0.868 455 T HN 0.281 nan 8.240 nan 0.000 0.444 456 T N 2.202 116.677 114.554 -0.131 0.000 2.746 456 T HA -0.029 3.940 4.350 -0.635 0.000 0.267 456 T C 2.432 177.082 174.700 -0.084 0.000 1.039 456 T CA 1.164 63.202 62.100 -0.104 0.000 1.142 456 T CB -0.586 68.212 68.868 -0.116 0.000 0.866 456 T HN 0.420 nan 8.240 nan 0.000 0.444 457 A N 1.373 124.141 122.820 -0.085 0.000 1.908 457 A HA -0.155 3.784 4.320 -0.635 0.000 0.218 457 A C 2.209 179.762 177.584 -0.052 0.000 1.181 457 A CA 2.032 54.032 52.037 -0.061 0.000 0.627 457 A CB -0.689 18.279 19.000 -0.052 0.000 0.818 457 A HN 0.485 nan 8.150 nan 0.000 0.445 458 E N -0.194 119.974 120.200 -0.054 0.000 2.058 458 E HA -0.174 3.795 4.350 -0.635 0.000 0.194 458 E C 2.171 178.748 176.600 -0.037 0.000 0.997 458 E CA 1.492 57.870 56.400 -0.038 0.000 0.801 458 E CB -0.149 29.531 29.700 -0.033 0.000 0.746 458 E HN 0.586 nan 8.360 nan 0.000 0.450 459 R N -0.787 119.682 120.500 -0.052 0.000 2.237 459 R HA 0.001 3.961 4.340 -0.635 0.000 0.219 459 R C 1.708 177.971 176.300 -0.062 0.000 1.080 459 R CA 0.916 56.978 56.100 -0.063 0.000 0.995 459 R CB 0.006 30.258 30.300 -0.080 0.000 0.875 459 R HN 0.246 nan 8.270 nan 0.000 0.462 460 M N 0.390 119.955 119.600 -0.057 0.000 2.558 460 M HA 0.082 4.181 4.480 -0.635 0.000 0.255 460 M C 0.440 176.705 176.300 -0.059 0.000 1.113 460 M CA 0.537 55.802 55.300 -0.059 0.000 1.097 460 M CB -0.260 32.307 32.600 -0.055 0.000 1.426 460 M HN 0.033 nan 8.290 nan 0.000 0.488 461 L N 0.955 122.151 121.223 -0.045 0.000 2.464 461 L HA 0.126 4.085 4.340 -0.635 0.000 0.264 461 L C -1.845 174.987 176.870 -0.062 0.000 1.199 461 L CA -1.726 53.091 54.840 -0.038 0.000 0.818 461 L CB -0.585 41.469 42.059 -0.009 0.000 1.102 461 L HN -0.051 nan 8.230 nan 0.000 0.473 462 P HA 0.040 nan 4.420 nan 0.000 0.264 462 P C -0.426 176.813 177.300 -0.102 0.000 1.193 462 P CA 0.041 62.999 63.100 -0.238 0.000 0.763 462 P CB 0.073 31.644 31.700 -0.215 0.000 0.810 463 F N 0.933 120.884 119.950 0.002 0.000 3.048 463 F HA -0.222 3.925 4.527 -0.635 0.000 0.287 463 F C 1.671 177.476 175.800 0.008 0.000 0.796 463 F CA 1.147 59.155 58.000 0.014 0.000 1.111 463 F CB -2.506 36.505 39.000 0.019 0.000 1.320 463 F HN 0.483 nan 8.300 nan 0.000 0.430 464 G N -0.687 108.163 108.800 0.084 0.000 2.744 464 G HA2 0.137 3.716 3.960 -0.635 0.000 0.211 464 G HA3 0.137 3.716 3.960 -0.635 0.000 0.211 464 G C 1.378 176.274 174.900 -0.008 0.000 1.143 464 G CA 1.017 46.142 45.100 0.043 0.000 0.788 464 G HN 0.660 nan 8.290 nan 0.000 0.534 465 Q N 0.562 120.333 119.800 -0.048 0.000 2.045 465 Q HA -0.203 3.756 4.340 -0.635 0.000 0.206 465 Q C 2.000 177.812 176.000 -0.314 0.000 0.991 465 Q CA 1.682 57.358 55.803 -0.212 0.000 0.851 465 Q CB -0.915 27.648 28.738 -0.292 0.000 0.911 465 Q HN 0.686 nan 8.270 nan 0.000 0.418 466 H N -1.296 117.797 119.070 0.038 0.000 2.488 466 H HA 0.293 4.469 4.556 -0.634 0.000 0.294 466 H C 0.261 175.601 175.328 0.021 0.000 1.088 466 H CA 0.335 56.399 56.048 0.027 0.000 1.086 466 H CB -1.076 28.705 29.762 0.032 0.000 1.569 466 H HN 0.867 nan 8.280 nan 0.000 0.548 467 H N 1.421 120.541 119.070 0.084 0.000 2.683 467 H HA 0.301 4.476 4.556 -0.635 0.000 0.339 467 H C -2.339 173.006 175.328 0.029 0.000 1.081 467 H CA -2.034 54.048 56.048 0.056 0.000 1.432 467 H CB -0.225 29.562 29.762 0.043 0.000 1.462 467 H HN 0.130 nan 8.280 nan 0.000 0.557 468 P HA 0.174 nan 4.420 nan 0.000 0.266 468 P C -0.387 176.902 177.300 -0.019 0.000 1.195 468 P CA 0.111 63.210 63.100 -0.003 0.000 0.768 468 P CB 0.766 32.462 31.700 -0.007 0.000 0.838 469 T N 2.689 117.217 114.554 -0.042 0.000 2.807 469 T HA 0.404 4.374 4.350 -0.635 0.000 0.279 469 T C -0.020 174.626 174.700 -0.090 0.000 0.993 469 T CA -0.660 61.409 62.100 -0.051 0.000 0.970 469 T CB 0.799 69.643 68.868 -0.040 0.000 0.950 469 T HN 0.208 nan 8.240 nan 0.000 0.441 470 L N 3.574 124.755 121.223 -0.070 0.000 2.410 470 L HA 0.355 4.314 4.340 -0.635 0.000 0.273 470 L C -0.193 176.599 176.870 -0.130 0.000 1.152 470 L CA -0.203 54.584 54.840 -0.088 0.000 0.855 470 L CB 0.351 42.374 42.059 -0.061 0.000 1.129 470 L HN 0.479 nan 8.230 nan 0.000 0.463 471 M N 4.763 124.257 119.600 -0.177 0.000 2.066 471 M HA 0.350 4.450 4.480 -0.635 0.000 0.340 471 M C -0.103 176.080 176.300 -0.194 0.000 1.053 471 M CA -0.365 54.787 55.300 -0.246 0.000 0.983 471 M CB 0.731 33.161 32.600 -0.282 0.000 1.520 471 M HN 0.633 nan 8.290 nan 0.000 0.428 472 T N -1.486 112.995 114.554 -0.120 0.000 2.907 472 T HA 0.620 4.589 4.350 -0.635 0.000 0.290 472 T C 0.889 175.536 174.700 -0.089 0.000 1.066 472 T CA -0.682 61.292 62.100 -0.210 0.000 1.012 472 T CB 1.059 69.853 68.868 -0.123 0.000 1.184 472 T HN 0.289 nan 8.240 nan 0.000 0.522 473 F N 0.665 120.560 119.950 -0.091 0.000 2.202 473 F HA 0.066 4.211 4.527 -0.635 0.000 0.301 473 F C 2.866 178.715 175.800 0.081 0.000 1.082 473 F CA 1.107 58.960 58.000 -0.245 0.000 1.313 473 F CB -1.398 37.376 39.000 -0.377 0.000 1.024 473 F HN 0.793 nan 8.300 nan 0.000 0.495 474 A N -0.516 122.474 122.820 0.284 0.000 1.969 474 A HA -0.166 3.773 4.320 -0.635 0.000 0.218 474 A C 2.122 179.892 177.584 0.310 0.000 1.169 474 A CA 1.027 53.233 52.037 0.281 0.000 0.635 474 A CB -1.284 17.832 19.000 0.194 0.000 0.810 474 A HN 0.330 nan 8.150 nan 0.000 0.445 475 F N 1.236 121.274 119.950 0.147 0.000 2.046 475 F HA -0.212 3.936 4.527 -0.631 0.000 0.297 475 F C 1.865 177.818 175.800 0.256 0.000 1.123 475 F CA 2.289 60.380 58.000 0.151 0.000 1.199 475 F CB -0.319 38.725 39.000 0.074 0.000 0.972 475 F HN 0.235 nan 8.300 nan 0.000 0.474 476 D N -0.545 120.215 120.400 0.601 0.000 2.149 476 D HA -0.163 4.096 4.640 -0.635 0.000 0.198 476 D C 2.303 178.811 176.300 0.347 0.000 0.990 476 D CA 1.877 56.183 54.000 0.510 0.000 0.839 476 D CB -0.592 40.595 40.800 0.645 0.000 0.948 476 D HN 0.292 nan 8.370 nan 0.000 0.460 477 T N 0.114 114.886 114.554 0.364 0.000 2.746 477 T HA -0.170 3.799 4.350 -0.635 0.000 0.267 477 T C 1.625 176.453 174.700 0.214 0.000 1.039 477 T CA 0.869 63.115 62.100 0.242 0.000 1.142 477 T CB -0.277 68.806 68.868 0.357 0.000 0.866 477 T HN 0.373 nan 8.240 nan 0.000 0.444 478 W N 2.402 123.768 121.300 0.111 0.000 2.333 478 W HA -0.247 4.040 4.660 -0.622 0.000 0.316 478 W C 2.362 178.933 176.519 0.086 0.000 1.215 478 W CA 2.274 59.672 57.345 0.089 0.000 1.278 478 W CB -0.838 28.607 29.460 -0.026 0.000 1.154 478 W HN 0.402 nan 8.180 nan 0.000 0.486 479 T N -0.078 114.619 114.554 0.239 0.000 2.915 479 T HA -0.252 3.717 4.350 -0.635 0.000 0.269 479 T C 1.884 176.623 174.700 0.065 0.000 1.071 479 T CA 1.358 63.570 62.100 0.188 0.000 1.132 479 T CB -0.964 68.055 68.868 0.251 0.000 0.878 479 T HN 0.134 nan 8.240 nan 0.000 0.479 480 L N 2.319 123.533 121.223 -0.016 0.000 2.046 480 L HA 0.216 4.175 4.340 -0.635 0.000 0.208 480 L C 2.657 179.448 176.870 -0.132 0.000 1.077 480 L CA 2.082 56.831 54.840 -0.152 0.000 0.747 480 L CB -1.303 40.523 42.059 -0.389 0.000 0.896 480 L HN 0.337 nan 8.230 nan 0.000 0.432 481 G N -0.211 108.517 108.800 -0.120 0.000 2.446 481 G HA2 -0.263 3.316 3.960 -0.635 0.000 0.217 481 G HA3 -0.263 3.316 3.960 -0.635 0.000 0.217 481 G C 1.602 176.530 174.900 0.046 0.000 1.168 481 G CA 1.222 46.348 45.100 0.044 0.000 0.771 481 G HN 0.453 nan 8.290 nan 0.000 0.551 482 L N 0.564 121.759 121.223 -0.045 0.000 2.083 482 L HA -0.049 3.910 4.340 -0.635 0.000 0.209 482 L C 3.416 180.462 176.870 0.294 0.000 1.083 482 L CA 0.938 55.822 54.840 0.073 0.000 0.752 482 L CB -0.455 41.646 42.059 0.070 0.000 0.899 482 L HN 0.326 nan 8.230 nan 0.000 0.433 483 A N 0.410 123.373 122.820 0.238 0.000 1.902 483 A HA -0.171 3.768 4.320 -0.635 0.000 0.217 483 A C 2.200 179.981 177.584 0.328 0.000 1.181 483 A CA 1.473 53.663 52.037 0.255 0.000 0.623 483 A CB -0.580 18.484 19.000 0.107 0.000 0.818 483 A HN 0.339 nan 8.150 nan 0.000 0.443 484 I N -2.228 118.521 120.570 0.299 0.000 2.252 484 I HA -0.240 3.549 4.170 -0.635 0.000 0.245 484 I C 2.412 178.826 176.117 0.494 0.000 1.102 484 I CA 1.520 63.052 61.300 0.387 0.000 1.385 484 I CB -0.400 37.831 38.000 0.385 0.000 1.064 484 I HN 0.502 nan 8.210 nan 0.000 0.414 485 Y N 0.894 121.370 120.300 0.293 0.000 2.114 485 Y HA -0.351 3.817 4.550 -0.636 0.000 0.282 485 Y C 2.451 178.525 175.900 0.290 0.000 1.165 485 Y CA 1.854 60.108 58.100 0.256 0.000 1.148 485 Y CB -0.458 38.078 38.460 0.126 0.000 0.972 485 Y HN 0.268 nan 8.280 nan 0.000 0.504 486 W N 0.922 122.451 121.300 0.381 0.000 2.318 486 W HA -0.305 3.975 4.660 -0.633 0.000 0.313 486 W C 2.138 178.735 176.519 0.130 0.000 1.221 486 W CA 2.427 59.925 57.345 0.255 0.000 1.266 486 W CB -0.678 28.923 29.460 0.236 0.000 1.150 486 W HN 0.210 nan 8.180 nan 0.000 0.496 487 I N -0.722 120.027 120.570 0.300 0.000 2.194 487 I HA -0.334 3.455 4.170 -0.635 0.000 0.246 487 I C 1.966 177.926 176.117 -0.263 0.000 1.093 487 I CA 2.078 63.383 61.300 0.009 0.000 1.355 487 I CB -0.803 37.153 38.000 -0.074 0.000 1.046 487 I HN -0.016 nan 8.210 nan 0.000 0.413 488 W N -1.275 119.990 121.300 -0.059 0.000 2.942 488 W HA 0.049 4.382 4.660 -0.544 0.000 0.263 488 W C 2.082 178.461 176.519 -0.234 0.000 1.296 488 W CA 0.128 57.394 57.345 -0.132 0.000 1.504 488 W CB -0.039 29.344 29.460 -0.128 0.000 1.096 488 W HN 0.140 nan 8.180 nan 0.000 0.639 489 c N -1.765 116.733 118.600 -0.170 0.000 3.637 489 c HA 0.614 4.803 4.570 -0.635 0.000 0.439 489 c C 1.610 175.468 174.090 -0.388 0.000 1.443 489 c CA -0.075 56.080 56.329 -0.290 0.000 2.037 489 c CB -0.459 41.724 42.510 -0.545 0.000 2.957 489 c HN 0.238 nan 8.230 nan 0.000 0.669 490 A N 1.545 123.949 122.820 -0.694 0.000 2.745 490 A HA -0.125 3.814 4.320 -0.635 0.000 0.296 490 A C -0.132 176.663 177.584 -1.314 0.000 1.500 490 A CA 1.734 52.947 52.037 -1.373 0.000 0.766 490 A CB -1.557 17.009 19.000 -0.723 0.000 1.030 490 A HN 0.672 nan 8.150 nan 0.000 0.489 491 D N -1.937 117.969 120.400 -0.823 0.000 2.692 491 D HA 0.702 4.961 4.640 -0.635 0.000 0.303 491 D C -0.850 175.651 176.300 0.335 0.000 1.278 491 D CA -0.296 53.611 54.000 -0.154 0.000 0.852 491 D CB 0.880 41.688 40.800 0.014 0.000 1.375 491 D HN 0.334 nan 8.370 nan 0.000 0.453 492 L N 1.565 122.934 121.223 0.244 0.000 2.346 492 L HA 0.548 4.507 4.340 -0.635 0.000 0.274 492 L C -2.011 174.730 176.870 -0.216 0.000 1.007 492 L CA -1.634 53.191 54.840 -0.025 0.000 0.818 492 L CB 2.138 44.138 42.059 -0.098 0.000 1.284 492 L HN 0.254 nan 8.230 nan 0.000 0.424 493 P HA 0.052 nan 4.420 nan 0.000 0.277 493 P C -0.966 176.304 177.300 -0.049 0.000 1.240 493 P CA -0.517 62.393 63.100 -0.316 0.000 0.798 493 P CB 0.644 32.065 31.700 -0.466 0.000 0.979 494 N N 1.318 120.044 118.700 0.044 0.000 2.452 494 N HA -0.007 4.353 4.740 -0.635 0.000 0.266 494 N C 0.795 176.358 175.510 0.089 0.000 1.209 494 N CA 0.406 53.487 53.050 0.051 0.000 0.929 494 N CB 0.368 38.883 38.487 0.047 0.000 1.063 494 N HN 0.389 nan 8.380 nan 0.000 0.472 495 T N -0.329 114.221 114.554 -0.006 0.000 3.086 495 T HA 0.090 4.059 4.350 -0.635 0.000 0.250 495 T C 0.730 175.209 174.700 -0.368 0.000 1.074 495 T CA -0.135 61.847 62.100 -0.196 0.000 0.988 495 T CB 0.175 69.083 68.868 0.068 0.000 0.988 495 T HN 0.254 nan 8.240 nan 0.000 0.530 496 D N 2.424 122.693 120.400 -0.218 0.000 2.190 496 D HA -0.091 4.168 4.640 -0.635 0.000 0.200 496 D C 1.248 177.367 176.300 -0.303 0.000 0.992 496 D CA 1.119 54.993 54.000 -0.210 0.000 0.854 496 D CB -0.221 40.507 40.800 -0.119 0.000 0.936 496 D HN 0.413 nan 8.370 nan 0.000 0.462 497 D N -0.670 119.504 120.400 -0.377 0.000 2.340 497 D HA 0.149 4.408 4.640 -0.635 0.000 0.220 497 D C 1.804 177.700 176.300 -0.674 0.000 1.039 497 D CA 0.242 54.016 54.000 -0.377 0.000 0.866 497 D CB -0.011 40.706 40.800 -0.138 0.000 0.913 497 D HN 0.080 nan 8.370 nan 0.000 0.523 498 A N 1.100 123.267 122.820 -1.088 0.000 1.908 498 A HA -0.151 3.788 4.320 -0.635 0.000 0.218 498 A C 2.273 179.488 177.584 -0.615 0.000 1.181 498 A CA 1.907 53.353 52.037 -0.985 0.000 0.627 498 A CB -0.626 17.971 19.000 -0.672 0.000 0.818 498 A HN 0.243 nan 8.150 nan 0.000 0.445 499 A N -1.052 121.285 122.820 -0.806 0.000 2.125 499 A HA 0.055 3.994 4.320 -0.635 0.000 0.219 499 A C 1.775 178.918 177.584 -0.734 0.000 1.156 499 A CA 1.470 52.723 52.037 -1.307 0.000 0.671 499 A CB -0.421 18.095 19.000 -0.807 0.000 0.794 499 A HN 0.404 nan 8.150 nan 0.000 0.459 500 L N -1.658 119.314 121.223 -0.419 0.000 2.478 500 L HA 0.217 4.176 4.340 -0.635 0.000 0.223 500 L C 1.923 178.724 176.870 -0.116 0.000 1.140 500 L CA 1.333 56.044 54.840 -0.215 0.000 0.842 500 L CB -0.359 41.619 42.059 -0.136 0.000 0.953 500 L HN 0.579 nan 8.230 nan 0.000 0.452 501 G N -1.966 106.776 108.800 -0.098 0.000 2.218 501 G HA2 -0.183 3.396 3.960 -0.635 0.000 0.216 501 G HA3 -0.183 3.396 3.960 -0.635 0.000 0.216 501 G C 0.703 175.674 174.900 0.118 0.000 0.994 501 G CA -0.207 44.908 45.100 0.026 0.000 0.637 501 G HN 0.643 nan 8.290 nan 0.000 0.505 502 G N -0.293 108.600 108.800 0.156 0.000 2.537 502 G HA2 0.628 4.207 3.960 -0.635 0.000 0.297 502 G HA3 0.628 4.207 3.960 -0.635 0.000 0.297 502 G C 1.044 176.145 174.900 0.334 0.000 1.310 502 G CA 0.919 46.144 45.100 0.209 0.000 1.027 502 G HN 1.272 nan 8.290 nan 0.000 0.505 503 S N -1.917 113.901 115.700 0.197 0.000 2.559 503 S HA 0.126 4.215 4.470 -0.635 0.000 0.226 503 S C 1.300 175.782 174.600 -0.197 0.000 1.030 503 S CA 0.066 58.269 58.200 0.004 0.000 0.956 503 S CB 0.405 63.636 63.200 0.050 0.000 0.900 503 S HN 0.468 nan 8.310 nan 0.000 0.510 504 E N 2.283 122.506 120.200 0.039 0.000 2.160 504 E HA -0.129 3.840 4.350 -0.635 0.000 0.195 504 E C 1.786 178.370 176.600 -0.026 0.000 0.991 504 E CA 1.341 57.784 56.400 0.071 0.000 0.810 504 E CB -0.439 29.335 29.700 0.122 0.000 0.742 504 E HN 0.938 nan 8.360 nan 0.000 0.466 505 W N 1.123 122.399 121.300 -0.041 0.000 2.350 505 W HA -0.148 4.159 4.660 -0.589 0.000 0.289 505 W C 1.617 178.037 176.519 -0.164 0.000 1.215 505 W CA 0.579 57.881 57.345 -0.071 0.000 1.236 505 W CB -1.086 28.341 29.460 -0.056 0.000 1.130 505 W HN -0.031 nan 8.180 nan 0.000 0.541 506 I N 0.146 119.921 120.570 -1.325 0.000 2.361 506 I HA -0.254 3.535 4.170 -0.635 0.000 0.251 506 I C 1.391 177.020 176.117 -0.813 0.000 1.133 506 I CA 1.535 61.939 61.300 -1.493 0.000 1.413 506 I CB -0.679 36.046 38.000 -2.126 0.000 1.073 506 I HN -0.209 nan 8.210 nan 0.000 0.424 507 F N 0.220 120.096 119.950 -0.122 0.000 2.647 507 F HA 0.281 4.730 4.527 -0.129 0.000 0.300 507 F C 1.935 177.740 175.800 0.008 0.000 1.106 507 F CA -0.411 57.567 58.000 -0.038 0.000 1.313 507 F CB -0.487 38.461 39.000 -0.088 0.000 1.007 507 F HN -0.187 nan 8.300 nan 0.000 0.536 508 R N -0.465 120.111 120.500 0.125 0.000 2.073 508 R HA -0.013 3.946 4.340 -0.635 0.000 0.229 508 R C 1.550 177.916 176.300 0.110 0.000 1.120 508 R CA 1.511 57.680 56.100 0.115 0.000 0.967 508 R CB -0.317 30.047 30.300 0.106 0.000 0.862 508 R HN 0.116 nan 8.270 nan 0.000 0.436 509 S N -0.821 114.959 115.700 0.134 0.000 2.511 509 S HA 0.071 4.160 4.470 -0.635 0.000 0.214 509 S C 0.194 174.859 174.600 0.107 0.000 0.997 509 S CA -0.311 57.961 58.200 0.119 0.000 0.908 509 S CB 0.601 63.881 63.200 0.133 0.000 0.803 509 S HN 0.289 nan 8.310 nan 0.000 0.504 510 c N 2.619 121.292 118.600 0.121 0.000 2.344 510 c HA 0.527 4.716 4.570 -0.635 0.000 0.326 510 c C 0.567 174.679 174.090 0.036 0.000 1.201 510 c CA -0.683 55.657 56.329 0.020 0.000 1.410 510 c CB -0.105 42.301 42.510 -0.175 0.000 2.070 510 c HN 0.382 nan 8.230 nan 0.000 0.445 511 K N 3.001 123.406 120.400 0.008 0.000 2.358 511 K HA 0.115 4.054 4.320 -0.635 0.000 0.200 511 K C 1.254 177.827 176.600 -0.046 0.000 1.030 511 K CA 0.117 56.401 56.287 -0.006 0.000 1.097 511 K CB 0.205 32.704 32.500 -0.002 0.000 0.862 511 K HN 0.791 nan 8.250 nan 0.000 0.534 512 N N 0.931 119.607 118.700 -0.039 0.000 2.230 512 N HA 0.041 4.400 4.740 -0.635 0.000 0.202 512 N C 0.050 175.523 175.510 -0.061 0.000 1.119 512 N CA -0.143 52.893 53.050 -0.023 0.000 0.851 512 N CB 0.328 38.840 38.487 0.041 0.000 0.990 512 N HN 0.071 nan 8.380 nan 0.000 0.497 513 I N 2.604 123.070 120.570 -0.172 0.000 2.452 513 I HA 0.193 3.982 4.170 -0.635 0.000 0.287 513 I C -1.979 173.868 176.117 -0.450 0.000 1.079 513 I CA -1.752 59.309 61.300 -0.399 0.000 1.387 513 I CB 0.632 38.422 38.000 -0.350 0.000 1.404 513 I HN -0.144 nan 8.210 nan 0.000 0.522 514 P HA 0.037 nan 4.420 nan 0.000 0.274 514 P C 0.335 177.425 177.300 -0.350 0.000 1.237 514 P CA -0.400 62.486 63.100 -0.357 0.000 0.793 514 P CB 0.719 32.259 31.700 -0.267 0.000 0.977 515 Q N 2.428 122.076 119.800 -0.253 0.000 2.062 515 Q HA -0.194 3.765 4.340 -0.635 0.000 0.209 515 Q C -0.802 175.079 176.000 -0.199 0.000 0.996 515 Q CA 2.756 58.423 55.803 -0.228 0.000 0.859 515 Q CB -1.447 27.196 28.738 -0.158 0.000 0.920 515 Q HN 0.387 nan 8.270 nan 0.000 0.415 516 P HA -0.110 nan 4.420 nan 0.000 0.217 516 P C 1.382 178.607 177.300 -0.125 0.000 1.150 516 P CA 1.169 64.202 63.100 -0.111 0.000 0.832 516 P CB -0.072 31.586 31.700 -0.070 0.000 0.787 517 V N 0.880 120.667 119.914 -0.211 0.000 2.358 517 V HA -0.185 3.554 4.120 -0.635 0.000 0.246 517 V C 2.816 178.815 176.094 -0.159 0.000 1.047 517 V CA 1.639 63.805 62.300 -0.223 0.000 1.035 517 V CB -1.123 30.369 31.823 -0.552 0.000 0.658 517 V HN 0.056 nan 8.190 nan 0.000 0.452 518 R N 0.428 120.789 120.500 -0.232 0.000 2.083 518 R HA -0.172 3.787 4.340 -0.635 0.000 0.237 518 R C 2.493 178.781 176.300 -0.020 0.000 1.137 518 R CA 1.606 57.605 56.100 -0.168 0.000 0.951 518 R CB -0.738 29.200 30.300 -0.603 0.000 0.851 518 R HN 0.536 nan 8.270 nan 0.000 0.434 519 A N 1.428 124.190 122.820 -0.096 0.000 1.908 519 A HA -0.158 3.781 4.320 -0.635 0.000 0.218 519 A C 2.251 179.770 177.584 -0.108 0.000 1.181 519 A CA 1.299 53.292 52.037 -0.074 0.000 0.627 519 A CB -0.591 18.361 19.000 -0.080 0.000 0.818 519 A HN 0.185 nan 8.150 nan 0.000 0.445 520 L N -0.845 120.293 121.223 -0.142 0.000 2.046 520 L HA -0.169 3.791 4.340 -0.635 0.000 0.208 520 L C 2.592 179.231 176.870 -0.385 0.000 1.077 520 L CA 1.037 55.675 54.840 -0.337 0.000 0.747 520 L CB -0.524 41.438 42.059 -0.161 0.000 0.896 520 L HN 0.371 nan 8.230 nan 0.000 0.432 521 L N -0.480 120.716 121.223 -0.045 0.000 2.046 521 L HA -0.220 3.739 4.340 -0.635 0.000 0.208 521 L C 2.549 179.410 176.870 -0.015 0.000 1.077 521 L CA 1.315 56.195 54.840 0.068 0.000 0.747 521 L CB -0.494 41.649 42.059 0.139 0.000 0.896 521 L HN 0.288 nan 8.230 nan 0.000 0.432 522 E N -0.149 120.055 120.200 0.006 0.000 2.118 522 E HA -0.199 3.770 4.350 -0.635 0.000 0.195 522 E C 2.171 178.780 176.600 0.015 0.000 0.992 522 E CA 1.115 57.521 56.400 0.010 0.000 0.804 522 E CB -0.279 29.457 29.700 0.060 0.000 0.741 522 E HN 0.591 nan 8.360 nan 0.000 0.458 523 G N 0.492 109.244 108.800 -0.080 0.000 2.394 523 G HA2 -0.201 3.378 3.960 -0.635 0.000 0.214 523 G HA3 -0.201 3.378 3.960 -0.635 0.000 0.214 523 G C 1.150 176.078 174.900 0.046 0.000 1.176 523 G CA 0.256 45.308 45.100 -0.080 0.000 0.786 523 G HN 0.111 nan 8.290 nan 0.000 0.533 524 F N 0.698 120.709 119.950 0.102 0.000 2.216 524 F HA 0.169 4.318 4.527 -0.630 0.000 0.300 524 F C 2.071 177.945 175.800 0.122 0.000 1.085 524 F CA 0.393 58.459 58.000 0.110 0.000 1.326 524 F CB -0.311 38.730 39.000 0.069 0.000 1.027 524 F HN 0.017 nan 8.300 nan 0.000 0.497 525 L N -0.390 120.973 121.223 0.233 0.000 2.872 525 L HA 0.199 4.158 4.340 -0.635 0.000 0.245 525 L C 0.580 177.771 176.870 0.535 0.000 1.211 525 L CA -0.211 54.743 54.840 0.190 0.000 1.013 525 L CB -0.288 41.684 42.059 -0.144 0.000 1.326 525 L HN -0.179 nan 8.230 nan 0.000 0.525 526 R N -0.531 120.228 120.500 0.431 0.000 2.623 526 R HA -0.083 3.876 4.340 -0.635 0.000 0.271 526 R C 0.834 177.421 176.300 0.478 0.000 1.043 526 R CA 0.055 56.400 56.100 0.409 0.000 1.083 526 R CB 0.536 30.998 30.300 0.270 0.000 0.974 526 R HN 0.050 nan 8.270 nan 0.000 0.436 527 Y N 4.597 125.065 120.300 0.281 0.000 2.109 527 Y HA -0.008 4.160 4.550 -0.637 0.000 0.285 527 Y C -1.288 174.652 175.900 0.067 0.000 1.131 527 Y CA 0.608 58.799 58.100 0.151 0.000 1.121 527 Y CB -0.774 37.728 38.460 0.070 0.000 0.987 527 Y HN 0.439 nan 8.280 nan 0.000 0.495 528 P HA 0.190 nan 4.420 nan 0.000 0.271 528 P C 0.349 177.611 177.300 -0.065 0.000 1.226 528 P CA 0.788 63.775 63.100 -0.189 0.000 0.765 528 P CB 1.042 32.729 31.700 -0.020 0.000 0.835 529 K N 3.959 124.294 120.400 -0.108 0.000 2.152 529 K HA -0.196 3.743 4.320 -0.635 0.000 0.206 529 K C 1.502 178.138 176.600 0.060 0.000 1.048 529 K CA 1.900 58.185 56.287 -0.004 0.000 0.933 529 K CB -1.224 31.258 32.500 -0.030 0.000 0.721 529 K HN 0.742 nan 8.250 nan 0.000 0.447 530 E N 0.520 120.741 120.200 0.035 0.000 2.268 530 E HA -0.167 3.802 4.350 -0.635 0.000 0.195 530 E C 0.373 177.023 176.600 0.084 0.000 0.995 530 E CA 1.302 57.737 56.400 0.058 0.000 0.836 530 E CB -0.077 29.645 29.700 0.036 0.000 0.763 530 E HN 0.590 nan 8.360 nan 0.000 0.491 531 D N 0.760 121.216 120.400 0.093 0.000 2.354 531 D HA 0.075 4.334 4.640 -0.635 0.000 0.209 531 D C 0.227 176.610 176.300 0.139 0.000 1.015 531 D CA 0.052 54.117 54.000 0.109 0.000 0.867 531 D CB 0.084 40.950 40.800 0.111 0.000 0.933 531 D HN 0.102 nan 8.370 nan 0.000 0.520 532 R N 0.795 121.399 120.500 0.174 0.000 2.537 532 R HA 0.142 4.102 4.340 -0.635 0.000 0.280 532 R C 0.027 176.459 176.300 0.219 0.000 1.058 532 R CA -0.643 55.594 56.100 0.228 0.000 1.057 532 R CB 0.648 31.126 30.300 0.297 0.000 0.973 532 R HN 0.007 nan 8.270 nan 0.000 0.438 533 L N 4.618 125.965 121.223 0.208 0.000 2.477 533 L HA 0.090 4.049 4.340 -0.635 0.000 0.272 533 L C -0.546 176.544 176.870 0.367 0.000 1.157 533 L CA 0.622 55.574 54.840 0.186 0.000 0.889 533 L CB 0.243 42.299 42.059 -0.005 0.000 1.158 533 L HN 0.422 nan 8.230 nan 0.000 0.473 534 L N 7.600 129.002 121.223 0.298 0.000 2.418 534 L HA 0.292 4.251 4.340 -0.635 0.000 0.265 534 L C -1.251 175.819 176.870 0.334 0.000 1.143 534 L CA -1.658 53.379 54.840 0.327 0.000 0.809 534 L CB 0.355 42.556 42.059 0.236 0.000 1.124 534 L HN 0.499 nan 8.230 nan 0.000 0.456 535 P HA -0.162 nan 4.420 nan 0.000 0.216 535 P C 1.704 179.049 177.300 0.076 0.000 1.153 535 P CA 1.302 64.493 63.100 0.152 0.000 0.858 535 P CB 0.233 31.902 31.700 -0.052 0.000 0.789 536 L N -1.135 120.124 121.223 0.060 0.000 2.083 536 L HA -0.208 3.751 4.340 -0.635 0.000 0.209 536 L C 2.546 179.422 176.870 0.011 0.000 1.083 536 L CA 1.361 56.211 54.840 0.018 0.000 0.752 536 L CB -0.835 41.237 42.059 0.022 0.000 0.899 536 L HN -0.018 nan 8.230 nan 0.000 0.433 537 Q N -0.403 119.430 119.800 0.056 0.000 2.172 537 Q HA -0.070 3.889 4.340 -0.635 0.000 0.200 537 Q C 2.424 178.439 176.000 0.025 0.000 0.964 537 Q CA 1.444 57.274 55.803 0.046 0.000 0.855 537 Q CB -0.507 28.274 28.738 0.073 0.000 0.918 537 Q HN 0.501 nan 8.270 nan 0.000 0.444 538 A N 0.811 123.668 122.820 0.063 0.000 1.940 538 A HA -0.144 3.795 4.320 -0.635 0.000 0.219 538 A C 2.111 179.619 177.584 -0.126 0.000 1.176 538 A CA 1.411 53.471 52.037 0.039 0.000 0.631 538 A CB -0.513 18.651 19.000 0.272 0.000 0.814 538 A HN 0.317 nan 8.150 nan 0.000 0.446 539 M N -0.586 118.829 119.600 -0.308 0.000 2.460 539 M HA -0.095 4.004 4.480 -0.635 0.000 0.263 539 M C 1.061 177.230 176.300 -0.218 0.000 1.071 539 M CA 1.055 55.962 55.300 -0.655 0.000 1.096 539 M CB -0.154 32.107 32.600 -0.564 0.000 1.408 539 M HN 0.479 nan 8.290 nan 0.000 0.463 540 E N -0.343 119.809 120.200 -0.081 0.000 2.474 540 E HA 0.031 4.000 4.350 -0.635 0.000 0.195 540 E C 0.571 177.190 176.600 0.031 0.000 1.039 540 E CA 0.043 56.440 56.400 -0.006 0.000 0.881 540 E CB 0.188 29.886 29.700 -0.004 0.000 0.970 540 E HN 0.411 nan 8.360 nan 0.000 0.486 541 T N -1.103 113.479 114.554 0.046 0.000 2.904 541 T HA 0.135 4.104 4.350 -0.635 0.000 0.290 541 T C -1.975 172.775 174.700 0.084 0.000 1.018 541 T CA -1.800 60.333 62.100 0.056 0.000 1.075 541 T CB 1.453 70.347 68.868 0.043 0.000 0.986 541 T HN -0.288 nan 8.240 nan 0.000 0.523 542 P HA -0.056 nan 4.420 nan 0.000 0.216 542 P C 1.237 178.567 177.300 0.051 0.000 1.150 542 P CA 0.922 64.049 63.100 0.045 0.000 0.837 542 P CB 0.084 31.797 31.700 0.021 0.000 0.786 543 E N -1.529 118.700 120.200 0.048 0.000 2.058 543 E HA -0.217 3.753 4.350 -0.635 0.000 0.194 543 E C 1.985 178.633 176.600 0.080 0.000 0.997 543 E CA 1.184 57.607 56.400 0.039 0.000 0.801 543 E CB -1.179 28.529 29.700 0.013 0.000 0.746 543 E HN 0.331 nan 8.360 nan 0.000 0.450 544 Y N 1.461 121.769 120.300 0.013 0.000 2.181 544 Y HA -0.243 3.924 4.550 -0.638 0.000 0.288 544 Y C 2.385 178.303 175.900 0.029 0.000 1.146 544 Y CA 1.822 59.945 58.100 0.038 0.000 1.164 544 Y CB 0.185 38.676 38.460 0.052 0.000 0.982 544 Y HN 0.038 nan 8.280 nan 0.000 0.515 545 E N 0.545 120.827 120.200 0.136 0.000 2.077 545 E HA -0.279 3.690 4.350 -0.635 0.000 0.193 545 E C 1.881 178.473 176.600 -0.012 0.000 0.989 545 E CA 1.843 58.276 56.400 0.054 0.000 0.800 545 E CB -0.217 29.523 29.700 0.068 0.000 0.746 545 E HN 0.674 nan 8.360 nan 0.000 0.452 546 Q N 0.171 119.967 119.800 -0.006 0.000 2.084 546 Q HA -0.107 3.853 4.340 -0.635 0.000 0.202 546 Q C 2.559 178.539 176.000 -0.034 0.000 0.978 546 Q CA 1.548 57.342 55.803 -0.015 0.000 0.844 546 Q CB -0.082 28.651 28.738 -0.009 0.000 0.898 546 Q HN 0.332 nan 8.270 nan 0.000 0.426 547 L N -0.036 121.142 121.223 -0.074 0.000 2.017 547 L HA -0.195 3.764 4.340 -0.635 0.000 0.208 547 L C 2.591 179.388 176.870 -0.122 0.000 1.073 547 L CA 1.188 55.971 54.840 -0.095 0.000 0.745 547 L CB -0.483 41.481 42.059 -0.158 0.000 0.894 547 L HN 0.205 nan 8.230 nan 0.000 0.432 548 R N -0.389 119.997 120.500 -0.191 0.000 2.083 548 R HA -0.158 3.801 4.340 -0.635 0.000 0.237 548 R C 2.293 178.551 176.300 -0.070 0.000 1.137 548 R CA 2.126 58.138 56.100 -0.146 0.000 0.951 548 R CB -0.547 29.675 30.300 -0.131 0.000 0.851 548 R HN 0.369 nan 8.270 nan 0.000 0.434 549 T N 0.323 114.850 114.554 -0.046 0.000 2.746 549 T HA -0.170 3.799 4.350 -0.635 0.000 0.267 549 T C 1.657 176.352 174.700 -0.010 0.000 1.039 549 T CA 1.400 63.488 62.100 -0.020 0.000 1.142 549 T CB -0.120 68.743 68.868 -0.009 0.000 0.866 549 T HN 0.412 nan 8.240 nan 0.000 0.444 550 E N 0.353 120.554 120.200 0.001 0.000 2.077 550 E HA -0.122 3.848 4.350 -0.635 0.000 0.193 550 E C 2.185 178.794 176.600 0.015 0.000 0.989 550 E CA 0.822 57.243 56.400 0.036 0.000 0.800 550 E CB -0.162 29.590 29.700 0.087 0.000 0.746 550 E HN 0.306 nan 8.360 nan 0.000 0.452 551 L N 0.605 121.817 121.223 -0.020 0.000 2.017 551 L HA -0.137 3.822 4.340 -0.635 0.000 0.208 551 L C 2.315 179.138 176.870 -0.078 0.000 1.073 551 L CA 1.788 56.590 54.840 -0.065 0.000 0.745 551 L CB -0.477 41.536 42.059 -0.076 0.000 0.894 551 L HN 0.003 nan 8.230 nan 0.000 0.432 552 S N -0.016 115.653 115.700 -0.052 0.000 2.374 552 S HA -0.226 3.863 4.470 -0.635 0.000 0.227 552 S C 2.081 176.663 174.600 -0.030 0.000 1.037 552 S CA 1.234 59.411 58.200 -0.037 0.000 1.024 552 S CB -0.712 62.472 63.200 -0.026 0.000 0.861 552 S HN 0.686 nan 8.310 nan 0.000 0.456 553 A N 0.874 123.678 122.820 -0.026 0.000 2.076 553 A HA 0.134 4.073 4.320 -0.635 0.000 0.220 553 A C 2.147 179.713 177.584 -0.031 0.000 1.160 553 A CA 1.621 53.649 52.037 -0.015 0.000 0.653 553 A CB -0.631 18.371 19.000 0.003 0.000 0.801 553 A HN 0.532 nan 8.150 nan 0.000 0.455 554 A N -0.829 121.938 122.820 -0.088 0.000 2.147 554 A HA 0.328 4.267 4.320 -0.635 0.000 0.211 554 A C 1.915 179.497 177.584 -0.004 0.000 1.160 554 A CA 0.430 52.364 52.037 -0.171 0.000 0.781 554 A CB -0.325 18.265 19.000 -0.683 0.000 0.842 554 A HN 0.418 nan 8.150 nan 0.000 0.475 555 L N -0.194 121.038 121.223 0.015 0.000 2.079 555 L HA -0.119 3.840 4.340 -0.635 0.000 0.210 555 L C -0.589 176.355 176.870 0.124 0.000 1.081 555 L CA 1.263 56.162 54.840 0.099 0.000 0.752 555 L CB -1.517 40.557 42.059 0.025 0.000 0.896 555 L HN 0.226 nan 8.230 nan 0.000 0.433 556 P HA -0.169 nan 4.420 nan 0.000 0.219 556 P C 1.596 178.896 177.300 0.001 0.000 1.146 556 P CA 1.013 64.129 63.100 0.027 0.000 0.808 556 P CB 0.044 31.748 31.700 0.006 0.000 0.779 557 L N -2.909 118.290 121.223 -0.041 0.000 2.275 557 L HA -0.123 3.836 4.340 -0.635 0.000 0.215 557 L C 1.535 178.188 176.870 -0.362 0.000 1.119 557 L CA 1.712 56.409 54.840 -0.239 0.000 0.790 557 L CB -1.410 40.408 42.059 -0.402 0.000 0.919 557 L HN 0.078 nan 8.230 nan 0.000 0.443 558 Y N -1.669 118.638 120.300 0.011 0.000 2.531 558 Y HA 0.522 4.691 4.550 -0.636 0.000 0.249 558 Y C 1.300 177.210 175.900 0.016 0.000 1.168 558 Y CA 0.198 58.310 58.100 0.020 0.000 1.226 558 Y CB -0.209 38.261 38.460 0.018 0.000 1.177 558 Y HN 0.180 nan 8.280 nan 0.000 0.527 559 Q N 0.000 119.864 119.800 0.107 0.000 2.315 559 Q HA 0.000 3.959 4.340 -0.635 0.000 0.214 559 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 559 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 559 Q HN 0.000 nan 8.270 nan 0.000 0.481