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 1nq2_1_A DATA FIRST_RESID 198 DATA SEQUENCE ASAAEELQKS IGHKPEPTDE EWELIKTVTE AHVATNAQGS HWKQKRKFLP DATA SEQUENCE EDIGQAXXXX XXXXGKVDLE AFSHFTKIIT PAITRVVDFA KKLPMFCELP DATA SEQUENCE CEDQIILLKG CCMEIMSLRT AVRYEPESET LTLNGEMAVT RGQLKNGGLG DATA SEQUENCE VVSDAIFDLG MSLSSFNLDD TEVALLQAVL LMSSDRPGLA CVERIEKYQD DATA SEQUENCE SFLLAFEHYI NYRKHHVTHF WPKLLMKVTD LRMIGACHAS RFLHMKVECP DATA SEQUENCE TELFPPLFLE VFE 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 198 A HA 0.000 nan 4.320 nan 0.000 0.244 198 A C 0.000 177.612 177.584 0.047 0.000 1.274 198 A CA 0.000 52.058 52.037 0.035 0.000 0.836 198 A CB 0.000 19.011 19.000 0.019 0.000 0.831 199 S N -0.839 114.877 115.700 0.026 0.000 2.486 199 S HA 0.377 4.847 4.470 0.001 0.000 0.220 199 S C 1.688 176.301 174.600 0.022 0.000 1.011 199 S CA 1.671 59.883 58.200 0.019 0.000 0.921 199 S CB -0.177 63.026 63.200 0.006 0.000 0.785 199 S HN 1.352 nan 8.310 nan 0.000 0.517 200 A N 1.203 124.035 122.820 0.019 0.000 1.887 200 A HA 0.592 4.912 4.320 0.001 0.000 0.210 200 A C 1.957 179.553 177.584 0.020 0.000 1.221 200 A CA 0.830 52.877 52.037 0.017 0.000 0.635 200 A CB -1.102 17.905 19.000 0.012 0.000 0.881 200 A HN 0.594 nan 8.150 nan 0.000 0.456 201 A N -0.141 122.690 122.820 0.018 0.000 2.207 201 A HA 0.113 4.433 4.320 0.001 0.000 0.205 201 A C 1.379 178.976 177.584 0.022 0.000 1.310 201 A CA 1.323 53.370 52.037 0.016 0.000 0.926 201 A CB -0.598 18.407 19.000 0.009 0.000 0.778 201 A HN 0.464 nan 8.150 nan 0.000 0.497 202 E N 0.400 120.619 120.200 0.032 0.000 2.318 202 E HA -0.056 4.294 4.350 0.001 0.000 0.193 202 E C 1.609 178.230 176.600 0.036 0.000 0.998 202 E CA 1.249 57.676 56.400 0.045 0.000 0.859 202 E CB 0.081 29.816 29.700 0.058 0.000 0.812 202 E HN 0.742 nan 8.360 nan 0.000 0.492 203 E N 0.070 120.287 120.200 0.029 0.000 2.021 203 E HA -0.054 4.297 4.350 0.001 0.000 0.189 203 E C 2.063 178.679 176.600 0.026 0.000 0.980 203 E CA 0.697 57.113 56.400 0.027 0.000 0.803 203 E CB -0.659 29.055 29.700 0.023 0.000 0.766 203 E HN 0.165 nan 8.360 nan 0.000 0.449 204 L N 0.669 121.907 121.223 0.024 0.000 2.012 204 L HA -0.277 4.063 4.340 0.001 0.000 0.210 204 L C 2.886 179.779 176.870 0.039 0.000 1.073 204 L CA 1.763 56.619 54.840 0.027 0.000 0.748 204 L CB -0.435 41.637 42.059 0.021 0.000 0.891 204 L HN 0.254 nan 8.230 nan 0.000 0.431 205 Q N 0.088 119.909 119.800 0.035 0.000 2.096 205 Q HA -0.292 4.048 4.340 0.001 0.000 0.208 205 Q C 2.182 178.230 176.000 0.079 0.000 0.993 205 Q CA 2.095 57.929 55.803 0.051 0.000 0.862 205 Q CB 0.087 28.835 28.738 0.016 0.000 0.915 205 Q HN 0.409 nan 8.270 nan 0.000 0.416 206 K N -0.737 119.691 120.400 0.047 0.000 2.116 206 K HA -0.021 4.299 4.320 0.001 0.000 0.203 206 K C 2.136 178.751 176.600 0.026 0.000 1.052 206 K CA 1.038 57.346 56.287 0.035 0.000 0.952 206 K CB -0.152 32.364 32.500 0.026 0.000 0.729 206 K HN -0.008 nan 8.250 nan 0.000 0.446 207 S N 1.322 117.039 115.700 0.028 0.000 2.465 207 S HA -0.079 4.391 4.470 0.001 0.000 0.241 207 S C 1.640 176.250 174.600 0.017 0.000 1.000 207 S CA 0.921 59.133 58.200 0.021 0.000 0.964 207 S CB -0.307 62.906 63.200 0.022 0.000 0.763 207 S HN 0.426 nan 8.310 nan 0.000 0.512 208 I N -3.428 117.161 120.570 0.032 0.000 3.968 208 I HA 0.461 4.632 4.170 0.001 0.000 0.328 208 I C 1.198 177.282 176.117 -0.054 0.000 1.290 208 I CA 0.572 61.888 61.300 0.026 0.000 1.163 208 I CB 0.055 38.113 38.000 0.098 0.000 1.024 208 I HN 0.304 nan 8.210 nan 0.000 0.413 209 G N 0.920 109.677 108.800 -0.072 0.000 2.168 209 G HA2 -0.209 3.751 3.960 0.001 0.000 0.197 209 G HA3 -0.209 3.751 3.960 0.001 0.000 0.197 209 G C -0.198 174.540 174.900 -0.271 0.000 0.997 209 G CA -0.039 44.961 45.100 -0.167 0.000 0.658 209 G HN 0.622 nan 8.290 nan 0.000 0.513 210 H N -0.028 119.034 119.070 -0.013 0.000 2.496 210 H HA 0.706 5.263 4.556 0.001 0.000 0.342 210 H C -0.038 175.272 175.328 -0.030 0.000 1.170 210 H CA -0.115 55.921 56.048 -0.021 0.000 1.274 210 H CB 1.205 30.953 29.762 -0.024 0.000 1.538 210 H HN 0.055 nan 8.280 nan 0.000 0.542 211 K N 3.236 123.692 120.400 0.093 0.000 2.521 211 K HA 0.239 4.559 4.320 0.001 0.000 0.248 211 K C -2.594 173.987 176.600 -0.032 0.000 0.978 211 K CA -1.929 54.367 56.287 0.015 0.000 0.947 211 K CB 1.205 33.708 32.500 0.005 0.000 1.165 211 K HN 0.428 nan 8.250 nan 0.000 0.445 212 P HA -0.052 nan 4.420 nan 0.000 0.265 212 P C -0.710 176.366 177.300 -0.373 0.000 1.193 212 P CA 0.187 63.116 63.100 -0.286 0.000 0.765 212 P CB 0.917 32.347 31.700 -0.451 0.000 0.823 213 E N 3.929 123.992 120.200 -0.228 0.000 2.292 213 E HA 0.333 4.683 4.350 0.001 0.000 0.258 213 E C -2.285 174.154 176.600 -0.267 0.000 1.115 213 E CA -2.285 54.043 56.400 -0.119 0.000 0.929 213 E CB -0.428 29.328 29.700 0.094 0.000 1.161 213 E HN 0.354 nan 8.360 nan 0.000 0.453 214 P HA -0.067 nan 4.420 nan 0.000 0.261 214 P C -0.185 176.882 177.300 -0.388 0.000 1.183 214 P CA 0.386 63.152 63.100 -0.556 0.000 0.761 214 P CB 0.159 30.914 31.700 -1.576 0.000 0.785 215 T N -0.533 113.934 114.554 -0.145 0.000 2.701 215 T HA 0.053 4.403 4.350 0.001 0.000 0.303 215 T C 0.979 175.707 174.700 0.047 0.000 1.030 215 T CA -0.302 61.787 62.100 -0.019 0.000 1.010 215 T CB 0.439 69.317 68.868 0.017 0.000 1.007 215 T HN 0.291 nan 8.240 nan 0.000 0.532 216 D N 0.857 121.341 120.400 0.140 0.000 2.178 216 D HA -0.043 4.597 4.640 0.001 0.000 0.201 216 D C 2.504 178.895 176.300 0.151 0.000 0.980 216 D CA 1.681 55.808 54.000 0.212 0.000 0.842 216 D CB -0.480 40.403 40.800 0.138 0.000 0.948 216 D HN 0.906 nan 8.370 nan 0.000 0.472 217 E N 1.571 121.815 120.200 0.072 0.000 2.072 217 E HA -0.187 4.164 4.350 0.001 0.000 0.191 217 E C 1.863 178.476 176.600 0.022 0.000 0.985 217 E CA 1.085 57.508 56.400 0.039 0.000 0.801 217 E CB -0.819 28.886 29.700 0.009 0.000 0.750 217 E HN 0.455 nan 8.360 nan 0.000 0.452 218 E N -1.001 119.189 120.200 -0.018 0.000 2.153 218 E HA -0.137 4.213 4.350 0.001 0.000 0.194 218 E C 1.956 178.525 176.600 -0.053 0.000 0.988 218 E CA 0.919 57.267 56.400 -0.086 0.000 0.811 218 E CB -0.260 29.349 29.700 -0.151 0.000 0.746 218 E HN 0.780 nan 8.360 nan 0.000 0.466 219 W N 1.506 122.813 121.300 0.012 0.000 2.392 219 W HA -0.123 4.537 4.660 0.000 0.000 0.279 219 W C 2.138 178.650 176.519 -0.011 0.000 1.225 219 W CA 0.469 57.812 57.345 -0.003 0.000 1.233 219 W CB 0.215 29.664 29.460 -0.019 0.000 1.122 219 W HN 0.113 nan 8.180 nan 0.000 0.561 220 E N -0.203 120.125 120.200 0.213 0.000 2.076 220 E HA -0.203 4.147 4.350 0.001 0.000 0.190 220 E C 2.033 178.680 176.600 0.077 0.000 0.979 220 E CA 0.951 57.422 56.400 0.119 0.000 0.807 220 E CB -0.418 29.324 29.700 0.070 0.000 0.761 220 E HN 0.134 nan 8.360 nan 0.000 0.454 221 L N 1.309 122.556 121.223 0.040 0.000 2.046 221 L HA -0.167 4.173 4.340 0.001 0.000 0.208 221 L C 2.032 178.943 176.870 0.068 0.000 1.077 221 L CA 1.463 56.307 54.840 0.008 0.000 0.747 221 L CB -0.214 41.793 42.059 -0.086 0.000 0.896 221 L HN 0.108 nan 8.230 nan 0.000 0.432 222 I N -0.145 120.468 120.570 0.071 0.000 2.226 222 I HA -0.321 3.850 4.170 0.001 0.000 0.245 222 I C 2.835 179.001 176.117 0.082 0.000 1.100 222 I CA 1.760 63.096 61.300 0.059 0.000 1.374 222 I CB -0.683 37.358 38.000 0.067 0.000 1.057 222 I HN 0.328 nan 8.210 nan 0.000 0.413 223 K N 0.204 120.678 120.400 0.123 0.000 2.148 223 K HA -0.118 4.203 4.320 0.001 0.000 0.204 223 K C 2.007 178.645 176.600 0.064 0.000 1.050 223 K CA 1.951 58.294 56.287 0.092 0.000 0.942 223 K CB -1.584 30.968 32.500 0.087 0.000 0.724 223 K HN 0.323 nan 8.250 nan 0.000 0.446 224 T N 0.721 115.310 114.554 0.058 0.000 2.708 224 T HA -0.107 4.244 4.350 0.001 0.000 0.266 224 T C 2.141 176.864 174.700 0.038 0.000 1.037 224 T CA 1.603 63.724 62.100 0.035 0.000 1.146 224 T CB -0.237 68.644 68.868 0.023 0.000 0.865 224 T HN 0.218 nan 8.240 nan 0.000 0.435 225 V N 1.536 121.494 119.914 0.074 0.000 2.358 225 V HA -0.160 3.960 4.120 0.001 0.000 0.246 225 V C 2.746 178.934 176.094 0.155 0.000 1.047 225 V CA 1.878 64.234 62.300 0.093 0.000 1.035 225 V CB -1.286 30.608 31.823 0.119 0.000 0.658 225 V HN 0.510 nan 8.190 nan 0.000 0.452 226 T N 0.157 114.770 114.554 0.098 0.000 2.643 226 T HA -0.189 4.161 4.350 0.001 0.000 0.264 226 T C 2.268 177.047 174.700 0.132 0.000 1.045 226 T CA 2.138 64.305 62.100 0.112 0.000 1.155 226 T CB -0.499 68.406 68.868 0.061 0.000 0.863 226 T HN 0.739 nan 8.240 nan 0.000 0.420 227 E N 1.436 121.687 120.200 0.084 0.000 2.070 227 E HA -0.096 4.255 4.350 0.001 0.000 0.197 227 E C 2.405 179.048 176.600 0.071 0.000 1.004 227 E CA 1.826 58.260 56.400 0.057 0.000 0.805 227 E CB -1.308 28.412 29.700 0.034 0.000 0.744 227 E HN 0.616 nan 8.360 nan 0.000 0.451 228 A N 0.262 123.136 122.820 0.090 0.000 1.917 228 A HA -0.211 4.110 4.320 0.001 0.000 0.219 228 A C 2.294 180.068 177.584 0.318 0.000 1.182 228 A CA 2.442 54.541 52.037 0.104 0.000 0.633 228 A CB -0.745 18.208 19.000 -0.077 0.000 0.819 228 A HN 0.787 nan 8.150 nan 0.000 0.448 229 H N -0.492 118.759 119.070 0.301 0.000 2.284 229 H HA -0.028 4.528 4.556 0.001 0.000 0.304 229 H C 1.881 177.224 175.328 0.026 0.000 1.069 229 H CA 1.926 58.059 56.048 0.141 0.000 1.327 229 H CB -0.565 29.183 29.762 -0.023 0.000 1.387 229 H HN 0.071 nan 8.280 nan 0.000 0.498 230 V N 1.078 120.858 119.914 -0.225 0.000 2.324 230 V HA -0.306 3.814 4.120 0.001 0.000 0.250 230 V C 2.752 178.746 176.094 -0.167 0.000 1.060 230 V CA 1.979 64.119 62.300 -0.267 0.000 1.042 230 V CB -1.377 30.395 31.823 -0.086 0.000 0.650 230 V HN 0.710 nan 8.190 nan 0.000 0.450 231 A N 0.175 122.952 122.820 -0.070 0.000 2.015 231 A HA -0.158 4.163 4.320 0.001 0.000 0.219 231 A C 2.182 179.740 177.584 -0.043 0.000 1.163 231 A CA 2.093 54.107 52.037 -0.038 0.000 0.646 231 A CB -0.586 18.410 19.000 -0.006 0.000 0.806 231 A HN 0.656 nan 8.150 nan 0.000 0.448 232 T N -3.427 111.100 114.554 -0.046 0.000 3.134 232 T HA 0.216 4.567 4.350 0.001 0.000 0.260 232 T C 0.103 174.748 174.700 -0.092 0.000 1.027 232 T CA -0.172 61.909 62.100 -0.032 0.000 0.913 232 T CB -0.428 68.470 68.868 0.049 0.000 1.046 232 T HN 0.194 nan 8.240 nan 0.000 0.553 233 N N 2.216 120.805 118.700 -0.186 0.000 2.485 233 N HA 0.547 5.287 4.740 0.001 0.000 0.243 233 N C -0.068 175.362 175.510 -0.133 0.000 0.987 233 N CA -0.392 52.528 53.050 -0.216 0.000 0.940 233 N CB 1.053 39.274 38.487 -0.445 0.000 1.122 233 N HN 0.441 nan 8.380 nan 0.000 0.509 234 A N 3.408 126.173 122.820 -0.092 0.000 2.547 234 A HA -0.001 4.319 4.320 0.001 0.000 0.269 234 A C 0.669 178.244 177.584 -0.014 0.000 1.041 234 A CA 0.556 52.563 52.037 -0.049 0.000 0.855 234 A CB -0.296 18.677 19.000 -0.046 0.000 0.934 234 A HN 0.879 nan 8.150 nan 0.000 0.521 235 Q N 0.408 120.214 119.800 0.010 0.000 4.207 235 Q HA -0.172 4.168 4.340 0.001 0.000 0.257 235 Q C 0.723 176.756 176.000 0.056 0.000 2.429 235 Q CA 2.514 58.352 55.803 0.058 0.000 0.579 235 Q CB -2.169 26.648 28.738 0.131 0.000 1.095 235 Q HN 2.884 nan 8.270 nan 0.000 0.560 236 G N -0.676 108.175 108.800 0.085 0.000 2.570 236 G HA2 0.194 4.154 3.960 0.001 0.000 0.686 236 G HA3 0.194 4.154 3.960 0.001 0.000 0.686 236 G C 0.509 175.467 174.900 0.097 0.000 1.257 236 G CA 1.155 46.288 45.100 0.055 0.000 0.846 236 G HN 1.485 nan 8.290 nan 0.000 0.627 237 S N -0.311 115.407 115.700 0.030 0.000 2.788 237 S HA -0.425 4.045 4.470 0.001 0.000 0.446 237 S C 0.884 175.350 174.600 -0.223 0.000 1.224 237 S CA 2.606 60.724 58.200 -0.136 0.000 2.279 237 S CB -1.186 61.793 63.200 -0.367 0.000 1.802 237 S HN 1.749 nan 8.310 nan 0.000 0.487 238 H N 1.506 120.606 119.070 0.050 0.000 2.818 238 H HA 0.280 4.836 4.556 0.000 0.000 0.269 238 H C 0.763 176.082 175.328 -0.016 0.000 1.277 238 H CA 0.285 56.297 56.048 -0.060 0.000 1.290 238 H CB -0.390 29.341 29.762 -0.052 0.000 1.479 238 H HN 0.831 nan 8.280 nan 0.000 0.507 239 W N 3.254 124.565 121.300 0.018 0.000 2.725 239 W HA 0.139 4.799 4.660 0.000 0.000 0.336 239 W C -0.061 176.438 176.519 -0.033 0.000 1.012 239 W CA -0.425 56.910 57.345 -0.016 0.000 1.566 239 W CB 0.172 29.606 29.460 -0.044 0.000 1.068 239 W HN 0.289 nan 8.180 nan 0.000 0.546 240 K N 0.497 120.321 120.400 -0.959 0.000 2.387 240 K HA 0.284 4.605 4.320 0.001 0.000 0.203 240 K C 1.211 177.532 176.600 -0.464 0.000 1.030 240 K CA 0.093 55.791 56.287 -0.981 0.000 1.099 240 K CB 0.422 31.828 32.500 -1.823 0.000 0.863 240 K HN -0.075 nan 8.250 nan 0.000 0.529 241 Q N 0.411 120.039 119.800 -0.286 0.000 2.316 241 Q HA 0.207 4.547 4.340 0.001 0.000 0.235 241 Q C 0.530 176.461 176.000 -0.114 0.000 0.863 241 Q CA 0.284 55.989 55.803 -0.164 0.000 0.939 241 Q CB 0.821 29.488 28.738 -0.118 0.000 1.108 241 Q HN -0.094 nan 8.270 nan 0.000 0.522 242 K N 1.696 122.031 120.400 -0.108 0.000 3.101 242 K HA 0.187 4.507 4.320 0.001 0.000 0.229 242 K C -1.018 175.548 176.600 -0.057 0.000 1.232 242 K CA -0.174 56.077 56.287 -0.060 0.000 1.210 242 K CB -0.096 32.388 32.500 -0.027 0.000 1.284 242 K HN 0.175 nan 8.250 nan 0.000 0.448 243 R N -1.516 118.918 120.500 -0.110 0.000 2.621 243 R HA 0.578 4.918 4.340 0.001 0.000 0.284 243 R C -1.099 175.060 176.300 -0.234 0.000 0.998 243 R CA -0.727 55.286 56.100 -0.145 0.000 0.895 243 R CB 0.953 31.161 30.300 -0.153 0.000 1.195 243 R HN -0.056 nan 8.270 nan 0.000 0.450 244 K N 3.609 123.905 120.400 -0.174 0.000 2.206 244 K HA 0.437 4.757 4.320 0.001 0.000 0.264 244 K C -1.008 175.505 176.600 -0.146 0.000 0.967 244 K CA -0.586 55.629 56.287 -0.119 0.000 0.844 244 K CB 0.571 33.069 32.500 -0.004 0.000 1.099 244 K HN 0.401 nan 8.250 nan 0.000 0.441 245 F N 1.047 121.026 119.950 0.048 0.000 2.459 245 F HA 0.314 4.842 4.527 0.001 0.000 0.346 245 F C 1.025 176.863 175.800 0.063 0.000 1.128 245 F CA -0.551 57.486 58.000 0.062 0.000 1.268 245 F CB 0.903 39.934 39.000 0.052 0.000 1.161 245 F HN 0.418 nan 8.300 nan 0.000 0.583 246 L N 4.547 125.929 121.223 0.265 0.000 2.331 246 L HA 0.291 4.631 4.340 0.001 0.000 0.278 246 L C -2.043 174.922 176.870 0.158 0.000 1.106 246 L CA -1.807 53.142 54.840 0.181 0.000 0.824 246 L CB 0.806 42.978 42.059 0.188 0.000 1.142 246 L HN 0.366 nan 8.230 nan 0.000 0.443 247 P HA -0.033 nan 4.420 nan 0.000 0.261 247 P C 0.241 177.580 177.300 0.064 0.000 1.173 247 P CA 0.341 63.485 63.100 0.074 0.000 0.760 247 P CB 0.523 32.251 31.700 0.047 0.000 0.783 248 E N 2.771 123.001 120.200 0.051 0.000 2.499 248 E HA -0.162 4.189 4.350 0.001 0.000 0.207 248 E C 0.804 177.422 176.600 0.029 0.000 1.175 248 E CA 1.356 57.781 56.400 0.041 0.000 0.932 248 E CB -1.114 28.599 29.700 0.021 0.000 0.906 248 E HN 0.696 nan 8.360 nan 0.000 0.556 249 D N -1.894 118.521 120.400 0.025 0.000 2.489 249 D HA 0.069 4.710 4.640 0.001 0.000 0.231 249 D C 1.861 178.165 176.300 0.006 0.000 1.114 249 D CA 0.169 54.177 54.000 0.013 0.000 0.842 249 D CB -0.329 40.476 40.800 0.008 0.000 1.133 249 D HN 0.463 nan 8.370 nan 0.000 0.506 250 I N 1.568 122.142 120.570 0.006 0.000 2.353 250 I HA -0.008 4.162 4.170 0.001 0.000 0.248 250 I C 1.965 178.068 176.117 -0.023 0.000 1.119 250 I CA 1.474 62.761 61.300 -0.021 0.000 1.417 250 I CB -0.003 37.975 38.000 -0.037 0.000 1.078 250 I HN -0.000 nan 8.210 nan 0.000 0.421 251 G N 0.130 108.938 108.800 0.014 0.000 2.956 251 G HA2 0.023 3.984 3.960 0.001 0.000 0.207 251 G HA3 0.023 3.984 3.960 0.001 0.000 0.207 251 G C 0.843 175.759 174.900 0.026 0.000 1.162 251 G CA 0.637 45.758 45.100 0.035 0.000 0.796 251 G HN 0.751 nan 8.290 nan 0.000 0.527 252 Q N -1.767 118.040 119.800 0.012 0.000 2.443 252 Q HA 0.050 4.390 4.340 0.001 0.000 0.337 252 Q C 0.780 176.788 176.000 0.012 0.000 1.401 252 Q CA 1.401 57.209 55.803 0.008 0.000 0.943 252 Q CB -2.547 26.194 28.738 0.004 0.000 1.177 252 Q HN 2.036 nan 8.270 nan 0.000 0.394 263 K N 0.595 120.982 120.400 -0.021 0.000 2.258 263 K HA 0.721 5.041 4.320 0.001 0.000 0.264 263 K C 0.716 177.297 176.600 -0.032 0.000 1.007 263 K CA -0.181 56.085 56.287 -0.034 0.000 0.941 263 K CB 0.775 33.251 32.500 -0.040 0.000 0.966 263 K HN 1.369 nan 8.250 nan 0.000 0.480 264 V N 2.259 122.140 119.914 -0.055 0.000 2.599 264 V HA -0.001 4.119 4.120 0.001 0.000 0.300 264 V C 0.506 176.577 176.094 -0.040 0.000 1.034 264 V CA -0.258 62.013 62.300 -0.047 0.000 1.115 264 V CB 0.906 32.648 31.823 -0.135 0.000 0.934 264 V HN 0.955 nan 8.190 nan 0.000 0.485 265 D N 4.743 125.142 120.400 -0.001 0.000 2.342 265 D HA 0.089 4.729 4.640 0.001 0.000 0.260 265 D C 1.111 177.410 176.300 -0.001 0.000 1.278 265 D CA -0.314 53.681 54.000 -0.008 0.000 0.910 265 D CB 0.686 41.482 40.800 -0.007 0.000 1.079 265 D HN 0.296 nan 8.370 nan 0.000 0.496 266 L N 3.368 124.585 121.223 -0.010 0.000 2.034 266 L HA -0.210 4.131 4.340 0.001 0.000 0.217 266 L C 2.066 178.947 176.870 0.018 0.000 1.077 266 L CA 1.727 56.578 54.840 0.018 0.000 0.769 266 L CB -1.164 40.893 42.059 -0.004 0.000 0.890 266 L HN 0.661 nan 8.230 nan 0.000 0.435 267 E N -0.447 119.734 120.200 -0.031 0.000 2.077 267 E HA -0.204 4.146 4.350 0.001 0.000 0.193 267 E C 2.223 178.722 176.600 -0.168 0.000 0.989 267 E CA 1.322 57.678 56.400 -0.073 0.000 0.800 267 E CB 0.127 29.789 29.700 -0.064 0.000 0.746 267 E HN 0.472 nan 8.360 nan 0.000 0.452 268 A N 0.590 123.278 122.820 -0.221 0.000 1.873 268 A HA -0.171 4.149 4.320 0.001 0.000 0.215 268 A C 1.984 179.160 177.584 -0.680 0.000 1.186 268 A CA 1.184 52.886 52.037 -0.559 0.000 0.616 268 A CB -0.915 17.833 19.000 -0.420 0.000 0.823 268 A HN 0.463 nan 8.150 nan 0.000 0.442 269 F N 1.123 120.859 119.950 -0.356 0.000 2.120 269 F HA -0.203 4.324 4.527 0.001 0.000 0.300 269 F C 2.733 178.429 175.800 -0.173 0.000 1.095 269 F CA 1.766 59.663 58.000 -0.171 0.000 1.249 269 F CB -0.464 38.477 39.000 -0.097 0.000 0.995 269 F HN 0.251 nan 8.300 nan 0.000 0.480 270 S N -0.699 114.908 115.700 -0.154 0.000 2.348 270 S HA -0.269 4.202 4.470 0.001 0.000 0.221 270 S C 2.447 176.915 174.600 -0.220 0.000 1.033 270 S CA 1.848 59.937 58.200 -0.185 0.000 1.010 270 S CB -1.165 61.987 63.200 -0.081 0.000 0.891 270 S HN 0.698 nan 8.310 nan 0.000 0.442 271 H N -0.669 118.253 119.070 -0.247 0.000 2.387 271 H HA 0.043 4.599 4.556 0.001 0.000 0.299 271 H C 1.959 177.266 175.328 -0.034 0.000 1.090 271 H CA 1.733 57.680 56.048 -0.169 0.000 1.332 271 H CB -1.107 28.528 29.762 -0.212 0.000 1.386 271 H HN 0.733 nan 8.280 nan 0.000 0.516 272 F N 0.854 120.706 119.950 -0.163 0.000 2.128 272 F HA -0.151 4.376 4.527 0.000 0.000 0.295 272 F C 3.146 178.756 175.800 -0.318 0.000 1.100 272 F CA 1.277 59.157 58.000 -0.199 0.000 1.260 272 F CB -0.115 38.785 39.000 -0.166 0.000 1.009 272 F HN 0.527 nan 8.300 nan 0.000 0.476 273 T N -1.537 112.838 114.554 -0.299 0.000 2.995 273 T HA -0.063 4.287 4.350 0.001 0.000 0.269 273 T C 1.850 176.401 174.700 -0.249 0.000 1.091 273 T CA 1.230 63.060 62.100 -0.450 0.000 1.128 273 T CB -0.555 67.880 68.868 -0.722 0.000 0.891 273 T HN 0.270 nan 8.240 nan 0.000 0.492 274 K N 2.042 122.342 120.400 -0.165 0.000 2.365 274 K HA 0.333 4.653 4.320 0.001 0.000 0.199 274 K C 1.975 178.535 176.600 -0.066 0.000 1.045 274 K CA 1.138 57.369 56.287 -0.093 0.000 0.962 274 K CB -0.914 31.545 32.500 -0.069 0.000 0.759 274 K HN 0.961 nan 8.250 nan 0.000 0.469 275 I N -4.113 116.415 120.570 -0.070 0.000 3.947 275 I HA 0.390 4.560 4.170 0.001 0.000 0.327 275 I C 1.363 177.431 176.117 -0.081 0.000 1.519 275 I CA -0.330 60.938 61.300 -0.054 0.000 1.122 275 I CB 0.637 38.621 38.000 -0.027 0.000 1.146 275 I HN -0.039 nan 8.210 nan 0.000 0.442 276 I N 1.478 121.970 120.570 -0.130 0.000 2.716 276 I HA -0.054 4.116 4.170 0.001 0.000 0.259 276 I C 2.069 178.139 176.117 -0.077 0.000 1.172 276 I CA 1.767 62.971 61.300 -0.160 0.000 1.478 276 I CB -0.135 37.642 38.000 -0.371 0.000 1.104 276 I HN 0.198 nan 8.210 nan 0.000 0.439 277 T N 1.868 116.394 114.554 -0.046 0.000 2.746 277 T HA -0.049 4.301 4.350 0.001 0.000 0.267 277 T C -0.463 174.230 174.700 -0.011 0.000 1.039 277 T CA 1.739 63.838 62.100 -0.002 0.000 1.142 277 T CB -1.279 67.597 68.868 0.012 0.000 0.866 277 T HN 0.280 nan 8.240 nan 0.000 0.444 278 P HA 0.058 nan 4.420 nan 0.000 0.217 278 P C 1.511 178.793 177.300 -0.031 0.000 1.150 278 P CA 1.048 64.135 63.100 -0.023 0.000 0.832 278 P CB -0.173 31.512 31.700 -0.025 0.000 0.787 279 A N -0.479 122.316 122.820 -0.041 0.000 1.877 279 A HA -0.170 4.150 4.320 0.001 0.000 0.216 279 A C 2.203 179.763 177.584 -0.039 0.000 1.186 279 A CA 1.444 53.450 52.037 -0.050 0.000 0.620 279 A CB -1.607 17.353 19.000 -0.066 0.000 0.822 279 A HN 0.089 nan 8.150 nan 0.000 0.443 280 I N -0.436 120.121 120.570 -0.022 0.000 2.226 280 I HA -0.230 3.940 4.170 0.001 0.000 0.245 280 I C 2.582 178.681 176.117 -0.030 0.000 1.100 280 I CA 1.747 63.034 61.300 -0.022 0.000 1.374 280 I CB -0.737 37.258 38.000 -0.008 0.000 1.057 280 I HN 0.255 nan 8.210 nan 0.000 0.413 281 T N 0.643 115.185 114.554 -0.021 0.000 2.720 281 T HA -0.192 4.158 4.350 0.001 0.000 0.268 281 T C 1.949 176.638 174.700 -0.018 0.000 1.037 281 T CA 1.334 63.424 62.100 -0.017 0.000 1.144 281 T CB -0.279 68.583 68.868 -0.010 0.000 0.864 281 T HN 0.333 nan 8.240 nan 0.000 0.444 282 R N 0.383 120.870 120.500 -0.021 0.000 2.189 282 R HA 0.008 4.349 4.340 0.001 0.000 0.223 282 R C 2.363 178.664 176.300 0.002 0.000 1.092 282 R CA 0.673 56.765 56.100 -0.014 0.000 0.989 282 R CB -0.466 29.815 30.300 -0.031 0.000 0.876 282 R HN 0.280 nan 8.270 nan 0.000 0.457 283 V N 0.284 120.186 119.914 -0.020 0.000 2.379 283 V HA -0.160 3.960 4.120 0.001 0.000 0.245 283 V C 2.268 178.353 176.094 -0.014 0.000 1.044 283 V CA 1.299 63.590 62.300 -0.014 0.000 1.036 283 V CB -0.094 31.698 31.823 -0.052 0.000 0.664 283 V HN 0.081 nan 8.190 nan 0.000 0.453 284 V N 0.146 120.032 119.914 -0.047 0.000 2.407 284 V HA -0.234 3.887 4.120 0.001 0.000 0.248 284 V C 2.265 178.304 176.094 -0.091 0.000 1.055 284 V CA 2.027 64.276 62.300 -0.086 0.000 1.049 284 V CB -0.674 31.123 31.823 -0.042 0.000 0.662 284 V HN 0.546 nan 8.190 nan 0.000 0.455 285 D N -0.389 119.992 120.400 -0.033 0.000 2.144 285 D HA -0.173 4.467 4.640 0.001 0.000 0.199 285 D C 1.889 178.174 176.300 -0.025 0.000 0.984 285 D CA 1.268 55.255 54.000 -0.023 0.000 0.834 285 D CB -0.240 40.561 40.800 0.002 0.000 0.955 285 D HN 0.485 nan 8.370 nan 0.000 0.465 286 F N 1.846 121.716 119.950 -0.133 0.000 2.102 286 F HA -0.127 4.400 4.527 0.001 0.000 0.298 286 F C 2.195 177.870 175.800 -0.208 0.000 1.105 286 F CA 1.600 59.518 58.000 -0.136 0.000 1.239 286 F CB -0.391 38.534 39.000 -0.124 0.000 0.991 286 F HN -0.067 nan 8.300 nan 0.000 0.474 287 A N 0.406 122.969 122.820 -0.428 0.000 1.908 287 A HA -0.231 4.089 4.320 0.001 0.000 0.218 287 A C 2.239 179.445 177.584 -0.630 0.000 1.181 287 A CA 1.984 53.522 52.037 -0.833 0.000 0.627 287 A CB -0.809 17.433 19.000 -1.264 0.000 0.818 287 A HN 0.485 nan 8.150 nan 0.000 0.445 288 K N -0.246 119.954 120.400 -0.333 0.000 2.211 288 K HA -0.100 4.220 4.320 0.001 0.000 0.204 288 K C 1.383 177.933 176.600 -0.083 0.000 1.047 288 K CA 1.442 57.685 56.287 -0.073 0.000 0.935 288 K CB -0.094 32.391 32.500 -0.026 0.000 0.728 288 K HN 0.407 nan 8.250 nan 0.000 0.452 289 K N 0.588 120.877 120.400 -0.185 0.000 2.522 289 K HA 0.109 4.429 4.320 0.001 0.000 0.194 289 K C -0.354 176.133 176.600 -0.187 0.000 1.026 289 K CA 0.179 56.372 56.287 -0.156 0.000 1.119 289 K CB 0.210 32.622 32.500 -0.147 0.000 0.856 289 K HN 0.061 nan 8.250 nan 0.000 0.513 290 L N 1.107 122.208 121.223 -0.204 0.000 2.294 290 L HA 0.239 4.579 4.340 0.001 0.000 0.283 290 L C -1.967 174.886 176.870 -0.028 0.000 1.015 290 L CA -2.140 52.614 54.840 -0.142 0.000 0.831 290 L CB 1.493 43.414 42.059 -0.230 0.000 1.217 290 L HN -0.209 nan 8.230 nan 0.000 0.420 291 P HA -0.190 nan 4.420 nan 0.000 0.217 291 P C 1.635 178.872 177.300 -0.105 0.000 1.151 291 P CA 1.702 64.767 63.100 -0.058 0.000 0.849 291 P CB 0.228 31.885 31.700 -0.072 0.000 0.787 292 M N -3.270 116.201 119.600 -0.215 0.000 2.175 292 M HA -0.122 4.358 4.480 0.001 0.000 0.264 292 M C 2.005 178.196 176.300 -0.181 0.000 1.063 292 M CA 1.552 56.536 55.300 -0.526 0.000 1.119 292 M CB -0.803 31.175 32.600 -1.037 0.000 1.377 292 M HN -0.107 nan 8.290 nan 0.000 0.415 293 F N 0.801 120.664 119.950 -0.145 0.000 2.102 293 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 293 F C 2.332 178.119 175.800 -0.021 0.000 1.105 293 F CA 1.466 59.438 58.000 -0.046 0.000 1.239 293 F CB -0.452 38.502 39.000 -0.077 0.000 0.991 293 F HN 0.113 nan 8.300 nan 0.000 0.474 294 C N 0.668 119.975 119.300 0.012 0.000 2.410 294 C HA -0.141 4.320 4.460 0.001 0.000 0.281 294 C C 2.153 177.088 174.990 -0.091 0.000 1.318 294 C CA 0.745 59.732 59.018 -0.053 0.000 1.776 294 C CB -1.202 26.548 27.740 0.017 0.000 1.942 294 C HN 0.392 nan 8.230 nan 0.000 0.508 295 E N 0.714 120.882 120.200 -0.053 0.000 2.438 295 E HA 0.181 4.531 4.350 0.001 0.000 0.192 295 E C 0.209 176.809 176.600 0.000 0.000 1.110 295 E CA 0.390 56.791 56.400 0.001 0.000 0.893 295 E CB -0.104 29.643 29.700 0.078 0.000 0.990 295 E HN 0.660 nan 8.360 nan 0.000 0.490 296 L N 0.564 121.724 121.223 -0.105 0.000 2.319 296 L HA 0.419 4.759 4.340 0.001 0.000 0.267 296 L C -2.306 174.471 176.870 -0.155 0.000 1.011 296 L CA -2.368 52.399 54.840 -0.123 0.000 0.818 296 L CB 1.500 43.445 42.059 -0.191 0.000 1.316 296 L HN -0.239 nan 8.230 nan 0.000 0.432 297 P HA 0.078 nan 4.420 nan 0.000 0.274 297 P C 0.320 177.556 177.300 -0.107 0.000 1.231 297 P CA -0.452 62.594 63.100 -0.089 0.000 0.790 297 P CB 0.819 32.485 31.700 -0.058 0.000 0.951 298 C N 2.158 121.411 119.300 -0.077 0.000 2.367 298 C HA -0.230 4.230 4.460 0.001 0.000 0.276 298 C C 2.347 177.308 174.990 -0.048 0.000 1.195 298 C CA 1.805 60.787 59.018 -0.060 0.000 1.756 298 C CB -1.663 26.057 27.740 -0.033 0.000 2.046 298 C HN 0.675 nan 8.230 nan 0.000 0.453 299 E N 0.954 121.132 120.200 -0.037 0.000 2.065 299 E HA -0.219 4.131 4.350 0.001 0.000 0.201 299 E C 1.673 178.258 176.600 -0.024 0.000 1.016 299 E CA 2.249 58.635 56.400 -0.024 0.000 0.818 299 E CB -0.593 29.094 29.700 -0.021 0.000 0.749 299 E HN 0.666 nan 8.360 nan 0.000 0.453 300 D N 0.036 120.412 120.400 -0.041 0.000 2.144 300 D HA -0.118 4.522 4.640 0.001 0.000 0.200 300 D C 1.954 178.235 176.300 -0.032 0.000 0.978 300 D CA 0.939 54.918 54.000 -0.035 0.000 0.833 300 D CB -0.216 40.554 40.800 -0.050 0.000 0.961 300 D HN 0.274 nan 8.370 nan 0.000 0.470 301 Q N -0.058 119.681 119.800 -0.102 0.000 2.096 301 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 301 Q C 2.134 178.219 176.000 0.142 0.000 0.982 301 Q CA 0.877 56.630 55.803 -0.083 0.000 0.850 301 Q CB -0.037 28.542 28.738 -0.264 0.000 0.901 301 Q HN 0.386 nan 8.270 nan 0.000 0.422 302 I N 0.403 121.013 120.570 0.067 0.000 2.353 302 I HA -0.203 3.967 4.170 0.001 0.000 0.248 302 I C 2.272 178.418 176.117 0.049 0.000 1.119 302 I CA 0.954 62.290 61.300 0.060 0.000 1.417 302 I CB -1.262 36.749 38.000 0.019 0.000 1.078 302 I HN 0.163 nan 8.210 nan 0.000 0.421 303 I N 1.633 122.227 120.570 0.041 0.000 2.091 303 I HA -0.292 3.878 4.170 0.001 0.000 0.239 303 I C 2.836 178.991 176.117 0.062 0.000 1.061 303 I CA 1.717 63.039 61.300 0.037 0.000 1.317 303 I CB -1.100 36.918 38.000 0.030 0.000 1.031 303 I HN 0.233 nan 8.210 nan 0.000 0.401 304 L N 0.005 121.292 121.223 0.108 0.000 2.042 304 L HA -0.236 4.105 4.340 0.001 0.000 0.210 304 L C 2.733 179.672 176.870 0.115 0.000 1.076 304 L CA 1.310 56.236 54.840 0.144 0.000 0.749 304 L CB -0.595 41.618 42.059 0.257 0.000 0.893 304 L HN 0.254 nan 8.230 nan 0.000 0.432 305 L N -0.318 120.980 121.223 0.125 0.000 2.017 305 L HA -0.232 4.109 4.340 0.001 0.000 0.208 305 L C 2.707 179.561 176.870 -0.028 0.000 1.073 305 L CA 1.491 56.353 54.840 0.037 0.000 0.745 305 L CB -0.483 41.602 42.059 0.043 0.000 0.894 305 L HN 0.230 nan 8.230 nan 0.000 0.432 306 K N -0.107 120.269 120.400 -0.041 0.000 2.097 306 K HA -0.132 4.189 4.320 0.001 0.000 0.206 306 K C 2.102 178.687 176.600 -0.025 0.000 1.049 306 K CA 1.298 57.524 56.287 -0.103 0.000 0.933 306 K CB -0.454 31.994 32.500 -0.087 0.000 0.717 306 K HN 0.417 nan 8.250 nan 0.000 0.442 307 G N 1.298 110.109 108.800 0.019 0.000 2.421 307 G HA2 -0.282 3.678 3.960 0.001 0.000 0.216 307 G HA3 -0.282 3.678 3.960 0.001 0.000 0.216 307 G C 1.804 176.733 174.900 0.048 0.000 1.171 307 G CA 1.180 46.308 45.100 0.046 0.000 0.775 307 G HN 0.548 nan 8.290 nan 0.000 0.543 308 C N -1.491 117.825 119.300 0.028 0.000 2.673 308 C HA 0.287 4.747 4.460 0.001 0.000 0.264 308 C C 2.634 177.622 174.990 -0.002 0.000 1.304 308 C CA -0.264 58.760 59.018 0.010 0.000 1.727 308 C CB -1.459 26.280 27.740 -0.003 0.000 1.932 308 C HN 0.452 nan 8.230 nan 0.000 0.563 309 C N 1.657 120.957 119.300 0.001 0.000 2.336 309 C HA -0.243 4.217 4.460 0.001 0.000 0.275 309 C C 2.804 177.819 174.990 0.042 0.000 1.175 309 C CA 2.543 61.558 59.018 -0.005 0.000 1.771 309 C CB -1.207 26.486 27.740 -0.079 0.000 2.030 309 C HN 0.704 nan 8.230 nan 0.000 0.442 310 M N 0.917 120.596 119.600 0.132 0.000 2.296 310 M HA -0.056 4.424 4.480 0.001 0.000 0.265 310 M C 1.934 178.201 176.300 -0.055 0.000 1.064 310 M CA 1.702 57.006 55.300 0.007 0.000 1.109 310 M CB -0.756 31.783 32.600 -0.101 0.000 1.396 310 M HN 0.508 nan 8.290 nan 0.000 0.430 311 E N -0.222 119.961 120.200 -0.029 0.000 2.051 311 E HA -0.186 4.164 4.350 0.001 0.000 0.192 311 E C 2.052 178.590 176.600 -0.103 0.000 0.991 311 E CA 1.709 58.073 56.400 -0.060 0.000 0.799 311 E CB -0.362 29.313 29.700 -0.043 0.000 0.748 311 E HN 0.545 nan 8.360 nan 0.000 0.449 312 I N 0.767 121.271 120.570 -0.111 0.000 2.286 312 I HA -0.229 3.941 4.170 0.001 0.000 0.245 312 I C 2.575 178.592 176.117 -0.167 0.000 1.104 312 I CA 0.926 62.125 61.300 -0.169 0.000 1.397 312 I CB -0.188 37.696 38.000 -0.194 0.000 1.072 312 I HN 0.117 nan 8.210 nan 0.000 0.417 313 M N 0.438 119.960 119.600 -0.129 0.000 2.117 313 M HA -0.187 4.293 4.480 0.001 0.000 0.262 313 M C 2.589 178.797 176.300 -0.153 0.000 1.065 313 M CA 2.194 57.415 55.300 -0.132 0.000 1.114 313 M CB -0.543 31.998 32.600 -0.099 0.000 1.361 313 M HN 0.355 nan 8.290 nan 0.000 0.408 314 S N 0.556 116.168 115.700 -0.147 0.000 2.423 314 S HA -0.086 4.384 4.470 0.001 0.000 0.231 314 S C 1.864 176.364 174.600 -0.167 0.000 1.014 314 S CA 0.603 58.711 58.200 -0.152 0.000 0.965 314 S CB -0.717 62.406 63.200 -0.129 0.000 0.785 314 S HN 0.533 nan 8.310 nan 0.000 0.495 315 L N 1.093 122.213 121.223 -0.171 0.000 2.056 315 L HA 0.007 4.347 4.340 0.001 0.000 0.207 315 L C 2.827 179.576 176.870 -0.202 0.000 1.078 315 L CA 1.384 56.111 54.840 -0.188 0.000 0.749 315 L CB -0.314 41.624 42.059 -0.201 0.000 0.901 315 L HN 0.332 nan 8.230 nan 0.000 0.433 316 R N -1.005 119.373 120.500 -0.203 0.000 2.148 316 R HA -0.154 4.186 4.340 0.001 0.000 0.227 316 R C 2.178 178.329 176.300 -0.249 0.000 1.103 316 R CA 1.758 57.734 56.100 -0.208 0.000 0.983 316 R CB -0.351 29.842 30.300 -0.179 0.000 0.874 316 R HN 0.469 nan 8.270 nan 0.000 0.451 317 T N -1.284 113.130 114.554 -0.233 0.000 3.035 317 T HA 0.139 4.489 4.350 0.001 0.000 0.259 317 T C 1.932 176.479 174.700 -0.256 0.000 1.078 317 T CA 0.711 62.658 62.100 -0.255 0.000 1.132 317 T CB 0.152 68.884 68.868 -0.226 0.000 0.900 317 T HN 0.199 nan 8.240 nan 0.000 0.480 318 A N 0.854 123.538 122.820 -0.227 0.000 1.897 318 A HA 0.147 4.467 4.320 0.001 0.000 0.215 318 A C 2.496 179.983 177.584 -0.162 0.000 1.181 318 A CA 1.393 53.305 52.037 -0.208 0.000 0.620 318 A CB -1.203 17.677 19.000 -0.200 0.000 0.821 318 A HN 0.418 nan 8.150 nan 0.000 0.443 319 V N -0.198 119.608 119.914 -0.180 0.000 2.867 319 V HA -0.108 4.012 4.120 0.001 0.000 0.260 319 V C 1.835 177.821 176.094 -0.179 0.000 1.099 319 V CA 1.626 63.840 62.300 -0.144 0.000 1.122 319 V CB -0.732 31.003 31.823 -0.147 0.000 0.708 319 V HN 0.534 nan 8.190 nan 0.000 0.490 320 R N -1.080 119.232 120.500 -0.314 0.000 2.609 320 R HA 0.144 4.485 4.340 0.001 0.000 0.326 320 R C -0.184 176.009 176.300 -0.178 0.000 1.090 320 R CA -0.499 55.277 56.100 -0.540 0.000 1.072 320 R CB 0.155 29.737 30.300 -1.198 0.000 1.330 320 R HN 0.539 nan 8.270 nan 0.000 0.572 321 Y N 1.556 121.766 120.300 -0.151 0.000 2.610 321 Y HA -0.040 4.510 4.550 0.000 0.000 0.332 321 Y C 0.077 176.028 175.900 0.084 0.000 1.201 321 Y CA 0.120 58.166 58.100 -0.089 0.000 1.465 321 Y CB 0.567 38.961 38.460 -0.109 0.000 1.283 321 Y HN -0.061 nan 8.280 nan 0.000 0.563 322 E N 9.197 129.005 120.200 -0.653 0.000 2.183 322 E HA 0.220 4.570 4.350 0.001 0.000 0.250 322 E C -2.173 173.974 176.600 -0.755 0.000 0.901 322 E CA -2.337 53.804 56.400 -0.431 0.000 0.741 322 E CB 1.300 30.966 29.700 -0.056 0.000 1.182 322 E HN 0.509 nan 8.360 nan 0.000 0.425 323 P HA -0.152 nan 4.420 nan 0.000 0.222 323 P C 1.064 178.326 177.300 -0.065 0.000 1.147 323 P CA 1.227 64.163 63.100 -0.273 0.000 0.790 323 P CB 0.406 32.137 31.700 0.052 0.000 0.780 324 E N 1.243 121.408 120.200 -0.058 0.000 2.031 324 E HA -0.162 4.189 4.350 0.001 0.000 0.193 324 E C 1.975 178.584 176.600 0.015 0.000 0.994 324 E CA 2.024 58.423 56.400 -0.001 0.000 0.800 324 E CB -1.444 28.259 29.700 0.005 0.000 0.752 324 E HN 0.502 nan 8.360 nan 0.000 0.447 325 S N -0.541 115.176 115.700 0.029 0.000 2.577 325 S HA 0.230 4.700 4.470 0.001 0.000 0.219 325 S C 0.354 175.021 174.600 0.110 0.000 0.962 325 S CA 0.618 58.861 58.200 0.071 0.000 0.921 325 S CB -0.013 63.300 63.200 0.188 0.000 0.789 325 S HN 0.532 nan 8.310 nan 0.000 0.497 326 E N 1.630 121.869 120.200 0.065 0.000 2.269 326 E HA -0.185 4.165 4.350 0.001 0.000 0.223 326 E C -0.050 176.779 176.600 0.382 0.000 1.244 326 E CA 0.874 57.399 56.400 0.209 0.000 0.713 326 E CB -2.161 27.698 29.700 0.265 0.000 1.178 326 E HN 0.884 nan 8.360 nan 0.000 0.370 327 T N -2.678 112.001 114.554 0.207 0.000 2.907 327 T HA 0.789 5.140 4.350 0.001 0.000 0.290 327 T C -0.028 174.728 174.700 0.093 0.000 1.066 327 T CA -1.043 61.247 62.100 0.317 0.000 1.012 327 T CB 2.053 71.119 68.868 0.330 0.000 1.184 327 T HN 0.110 nan 8.240 nan 0.000 0.522 328 L N 1.240 122.481 121.223 0.029 0.000 2.333 328 L HA 0.734 5.074 4.340 0.001 0.000 0.269 328 L C 0.091 176.938 176.870 -0.039 0.000 1.010 328 L CA -1.085 53.674 54.840 -0.135 0.000 0.818 328 L CB 2.560 44.375 42.059 -0.407 0.000 1.306 328 L HN 1.060 nan 8.230 nan 0.000 0.430 329 T N 0.044 114.553 114.554 -0.075 0.000 2.786 329 T HA 0.568 4.918 4.350 0.001 0.000 0.283 329 T C -0.507 174.131 174.700 -0.102 0.000 0.992 329 T CA -0.724 61.354 62.100 -0.036 0.000 0.954 329 T CB 0.774 69.700 68.868 0.097 0.000 0.934 329 T HN 0.279 nan 8.240 nan 0.000 0.440 330 L N 3.436 124.609 121.223 -0.085 0.000 2.290 330 L HA 0.373 4.713 4.340 0.001 0.000 0.284 330 L C 0.691 177.513 176.870 -0.078 0.000 1.078 330 L CA -0.568 54.204 54.840 -0.114 0.000 0.815 330 L CB 0.136 42.115 42.059 -0.134 0.000 1.162 330 L HN 0.868 nan 8.230 nan 0.000 0.435 331 N N 2.549 121.192 118.700 -0.095 0.000 2.708 331 N HA -0.219 4.521 4.740 0.001 0.000 0.249 331 N C 1.071 176.558 175.510 -0.039 0.000 1.097 331 N CA 1.154 54.163 53.050 -0.070 0.000 0.710 331 N CB -0.685 37.770 38.487 -0.053 0.000 1.032 331 N HN 1.081 nan 8.380 nan 0.000 0.551 332 G N -2.864 105.915 108.800 -0.035 0.000 2.270 332 G HA2 -0.395 3.566 3.960 0.001 0.000 0.268 332 G HA3 -0.395 3.566 3.960 0.001 0.000 0.268 332 G C 0.794 175.742 174.900 0.080 0.000 0.982 332 G CA 2.040 47.173 45.100 0.055 0.000 0.628 332 G HN 0.927 nan 8.290 nan 0.000 0.544 333 E N -0.412 119.802 120.200 0.023 0.000 2.176 333 E HA 0.626 4.977 4.350 0.001 0.000 0.194 333 E C 1.460 178.046 176.600 -0.024 0.000 0.947 333 E CA 0.756 57.158 56.400 0.004 0.000 0.960 333 E CB -0.194 29.506 29.700 -0.000 0.000 1.002 333 E HN 0.805 nan 8.360 nan 0.000 0.479 334 M N 1.980 121.575 119.600 -0.009 0.000 2.251 334 M HA 0.486 4.966 4.480 0.001 0.000 0.346 334 M C -0.539 175.755 176.300 -0.010 0.000 1.499 334 M CA -0.248 55.054 55.300 0.003 0.000 1.128 334 M CB 0.619 33.256 32.600 0.061 0.000 1.809 334 M HN 0.347 nan 8.290 nan 0.000 0.464 335 A N 6.323 129.107 122.820 -0.060 0.000 2.260 335 A HA 0.631 4.952 4.320 0.001 0.000 0.314 335 A C -0.577 177.091 177.584 0.140 0.000 1.257 335 A CA -0.681 51.331 52.037 -0.042 0.000 0.871 335 A CB 0.453 19.244 19.000 -0.349 0.000 1.166 335 A HN 0.822 nan 8.150 nan 0.000 0.522 336 V N 0.732 120.761 119.914 0.191 0.000 3.019 336 V HA 0.918 5.038 4.120 0.001 0.000 0.317 336 V C 0.248 176.581 176.094 0.398 0.000 1.094 336 V CA -0.144 62.329 62.300 0.287 0.000 1.000 336 V CB 1.298 33.281 31.823 0.267 0.000 1.060 336 V HN 1.042 nan 8.190 nan 0.000 0.443 337 T N -0.653 114.112 114.554 0.352 0.000 2.912 337 T HA 0.430 4.780 4.350 0.001 0.000 0.280 337 T C 0.976 175.738 174.700 0.103 0.000 0.989 337 T CA 0.061 62.343 62.100 0.303 0.000 0.995 337 T CB 1.552 70.509 68.868 0.148 0.000 1.077 337 T HN 0.918 nan 8.240 nan 0.000 0.531 338 R N 0.348 120.545 120.500 -0.505 0.000 2.094 338 R HA -0.089 4.251 4.340 0.001 0.000 0.239 338 R C 2.534 178.661 176.300 -0.288 0.000 1.137 338 R CA 2.116 57.625 56.100 -0.985 0.000 0.943 338 R CB -1.294 28.403 30.300 -1.004 0.000 0.850 338 R HN 0.882 nan 8.270 nan 0.000 0.433 339 G N -0.063 108.649 108.800 -0.148 0.000 2.418 339 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 339 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 339 G C 1.293 176.227 174.900 0.056 0.000 1.158 339 G CA 0.635 45.715 45.100 -0.034 0.000 0.771 339 G HN 0.424 nan 8.290 nan 0.000 0.545 340 Q N -0.837 119.027 119.800 0.108 0.000 2.030 340 Q HA -0.074 4.266 4.340 0.001 0.000 0.204 340 Q C 2.510 178.720 176.000 0.351 0.000 0.986 340 Q CA 1.255 57.185 55.803 0.211 0.000 0.843 340 Q CB -0.278 28.614 28.738 0.258 0.000 0.904 340 Q HN 0.405 nan 8.270 nan 0.000 0.420 341 L N 1.207 122.618 121.223 0.315 0.000 2.046 341 L HA -0.204 4.137 4.340 0.001 0.000 0.208 341 L C 2.175 179.200 176.870 0.258 0.000 1.077 341 L CA 1.880 56.882 54.840 0.270 0.000 0.747 341 L CB -0.452 41.717 42.059 0.184 0.000 0.896 341 L HN 0.062 nan 8.230 nan 0.000 0.432 342 K N -0.603 119.894 120.400 0.162 0.000 1.985 342 K HA -0.190 4.131 4.320 0.001 0.000 0.210 342 K C 1.792 178.481 176.600 0.149 0.000 1.047 342 K CA 1.835 58.194 56.287 0.120 0.000 0.932 342 K CB -0.177 32.349 32.500 0.043 0.000 0.716 342 K HN 0.357 nan 8.250 nan 0.000 0.439 343 N N 0.131 118.913 118.700 0.136 0.000 2.520 343 N HA -0.083 4.657 4.740 0.001 0.000 0.185 343 N C 1.555 177.160 175.510 0.158 0.000 1.068 343 N CA 1.114 54.233 53.050 0.114 0.000 0.911 343 N CB -0.194 38.337 38.487 0.073 0.000 0.961 343 N HN 0.441 nan 8.380 nan 0.000 0.446 344 G N -0.529 108.447 108.800 0.294 0.000 2.598 344 G HA2 0.171 4.132 3.960 0.001 0.000 0.215 344 G HA3 0.171 4.132 3.960 0.001 0.000 0.215 344 G C 1.026 176.196 174.900 0.449 0.000 1.131 344 G CA 0.860 46.183 45.100 0.372 0.000 0.785 344 G HN 0.470 nan 8.290 nan 0.000 0.539 345 G N -0.580 108.429 108.800 0.348 0.000 2.738 345 G HA2 -0.197 3.763 3.960 0.001 0.000 0.195 345 G HA3 -0.197 3.763 3.960 0.001 0.000 0.195 345 G C 1.132 176.189 174.900 0.262 0.000 1.001 345 G CA 0.124 45.412 45.100 0.314 0.000 0.759 345 G HN 0.250 nan 8.290 nan 0.000 0.494 346 L N 1.437 122.811 121.223 0.253 0.000 2.478 346 L HA 0.315 4.655 4.340 0.001 0.000 0.223 346 L C 2.278 179.225 176.870 0.129 0.000 1.140 346 L CA 0.896 55.853 54.840 0.194 0.000 0.842 346 L CB -0.759 41.402 42.059 0.169 0.000 0.953 346 L HN 0.726 nan 8.230 nan 0.000 0.452 347 G N 0.641 109.508 108.800 0.111 0.000 2.614 347 G HA2 -0.381 3.580 3.960 0.001 0.000 0.303 347 G HA3 -0.381 3.580 3.960 0.001 0.000 0.303 347 G C 0.774 175.709 174.900 0.058 0.000 1.270 347 G CA 0.369 45.511 45.100 0.069 0.000 0.988 347 G HN -0.013 nan 8.290 nan 0.000 0.551 348 V N 0.871 120.809 119.914 0.040 0.000 3.026 348 V HA -0.126 3.994 4.120 0.001 0.000 0.265 348 V C 2.907 179.028 176.094 0.045 0.000 1.121 348 V CA 1.857 64.175 62.300 0.031 0.000 1.142 348 V CB -0.478 31.356 31.823 0.019 0.000 0.730 348 V HN 0.591 nan 8.190 nan 0.000 0.503 349 V N -0.022 119.931 119.914 0.064 0.000 2.407 349 V HA -0.251 3.870 4.120 0.001 0.000 0.248 349 V C 2.653 178.799 176.094 0.087 0.000 1.055 349 V CA 2.262 64.606 62.300 0.075 0.000 1.049 349 V CB -0.602 31.287 31.823 0.110 0.000 0.662 349 V HN 0.677 nan 8.190 nan 0.000 0.455 350 S N -0.142 115.621 115.700 0.106 0.000 2.359 350 S HA -0.275 4.195 4.470 0.001 0.000 0.224 350 S C 1.823 176.538 174.600 0.193 0.000 1.035 350 S CA 2.052 60.351 58.200 0.165 0.000 1.018 350 S CB -0.490 62.784 63.200 0.123 0.000 0.876 350 S HN 0.667 nan 8.310 nan 0.000 0.448 351 D N 1.203 121.651 120.400 0.079 0.000 2.117 351 D HA -0.064 4.576 4.640 0.001 0.000 0.197 351 D C 2.284 178.631 176.300 0.078 0.000 0.987 351 D CA 1.304 55.336 54.000 0.052 0.000 0.829 351 D CB -0.473 40.330 40.800 0.005 0.000 0.961 351 D HN 0.554 nan 8.370 nan 0.000 0.460 352 A N 1.212 124.064 122.820 0.053 0.000 1.877 352 A HA -0.152 4.168 4.320 0.001 0.000 0.216 352 A C 2.368 179.955 177.584 0.006 0.000 1.186 352 A CA 0.972 53.020 52.037 0.019 0.000 0.620 352 A CB -0.702 18.303 19.000 0.008 0.000 0.822 352 A HN 0.174 nan 8.150 nan 0.000 0.443 353 I N -2.175 118.413 120.570 0.030 0.000 2.252 353 I HA -0.209 3.961 4.170 0.001 0.000 0.245 353 I C 2.295 178.366 176.117 -0.076 0.000 1.102 353 I CA 1.222 62.499 61.300 -0.039 0.000 1.385 353 I CB -0.445 37.525 38.000 -0.051 0.000 1.064 353 I HN 0.263 nan 8.210 nan 0.000 0.414 354 F N 1.653 121.539 119.950 -0.107 0.000 2.134 354 F HA -0.242 4.285 4.527 0.001 0.000 0.299 354 F C 2.208 177.845 175.800 -0.273 0.000 1.097 354 F CA 1.783 59.682 58.000 -0.169 0.000 1.264 354 F CB -0.492 38.453 39.000 -0.092 0.000 1.001 354 F HN 0.093 nan 8.300 nan 0.000 0.479 355 D N -0.210 120.194 120.400 0.007 0.000 2.144 355 D HA -0.159 4.482 4.640 0.001 0.000 0.199 355 D C 2.181 178.395 176.300 -0.143 0.000 0.984 355 D CA 0.852 54.807 54.000 -0.074 0.000 0.834 355 D CB -0.616 40.162 40.800 -0.036 0.000 0.955 355 D HN 0.155 nan 8.370 nan 0.000 0.465 356 L N 0.641 121.777 121.223 -0.145 0.000 2.046 356 L HA 0.004 4.344 4.340 0.001 0.000 0.208 356 L C 2.140 178.872 176.870 -0.231 0.000 1.077 356 L CA 2.063 56.791 54.840 -0.187 0.000 0.747 356 L CB -0.910 41.045 42.059 -0.174 0.000 0.896 356 L HN 0.076 nan 8.230 nan 0.000 0.432 357 G N -0.635 108.000 108.800 -0.274 0.000 2.421 357 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 357 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 357 G C 1.529 176.235 174.900 -0.323 0.000 1.171 357 G CA 1.154 46.078 45.100 -0.292 0.000 0.775 357 G HN 0.440 nan 8.290 nan 0.000 0.543 358 M N 1.108 120.389 119.600 -0.532 0.000 2.159 358 M HA 0.023 4.503 4.480 0.001 0.000 0.263 358 M C 3.198 179.447 176.300 -0.085 0.000 1.063 358 M CA 1.670 56.759 55.300 -0.351 0.000 1.110 358 M CB -0.324 32.085 32.600 -0.318 0.000 1.374 358 M HN 0.360 nan 8.290 nan 0.000 0.411 359 S N 0.308 115.941 115.700 -0.111 0.000 2.406 359 S HA -0.033 4.437 4.470 0.001 0.000 0.228 359 S C 1.878 176.450 174.600 -0.046 0.000 1.020 359 S CA 1.022 59.192 58.200 -0.050 0.000 0.965 359 S CB -0.383 62.748 63.200 -0.115 0.000 0.798 359 S HN 0.196 nan 8.310 nan 0.000 0.488 360 L N 1.769 122.903 121.223 -0.148 0.000 2.275 360 L HA 0.024 4.364 4.340 0.001 0.000 0.215 360 L C 2.542 179.496 176.870 0.141 0.000 1.119 360 L CA 0.974 55.725 54.840 -0.148 0.000 0.790 360 L CB -0.834 41.120 42.059 -0.175 0.000 0.919 360 L HN 0.285 nan 8.230 nan 0.000 0.443 361 S N -1.128 114.672 115.700 0.166 0.000 2.374 361 S HA -0.212 4.258 4.470 0.001 0.000 0.227 361 S C 2.107 176.872 174.600 0.274 0.000 1.037 361 S CA 1.682 60.016 58.200 0.223 0.000 1.024 361 S CB -0.279 63.055 63.200 0.223 0.000 0.861 361 S HN 0.463 nan 8.310 nan 0.000 0.456 362 S N 0.500 116.397 115.700 0.328 0.000 2.447 362 S HA 0.074 4.544 4.470 0.001 0.000 0.233 362 S C 1.223 176.055 174.600 0.386 0.000 1.006 362 S CA 0.616 59.007 58.200 0.318 0.000 0.957 362 S CB -0.289 63.070 63.200 0.266 0.000 0.773 362 S HN 0.450 nan 8.310 nan 0.000 0.507 363 F N 1.613 121.700 119.950 0.228 0.000 2.558 363 F HA 0.165 4.692 4.527 0.000 0.000 0.298 363 F C 1.275 177.329 175.800 0.423 0.000 1.119 363 F CA -0.284 57.946 58.000 0.382 0.000 1.451 363 F CB -1.019 38.094 39.000 0.189 0.000 1.091 363 F HN 0.215 nan 8.300 nan 0.000 0.563 364 N N 1.331 120.309 118.700 0.463 0.000 2.705 364 N HA -0.216 4.524 4.740 0.001 0.000 0.255 364 N C -0.689 175.075 175.510 0.423 0.000 1.008 364 N CA -0.385 52.880 53.050 0.360 0.000 0.742 364 N CB -0.839 37.816 38.487 0.280 0.000 0.906 364 N HN 0.178 nan 8.380 nan 0.000 0.541 365 L N 1.047 122.507 121.223 0.394 0.000 2.416 365 L HA 0.160 4.501 4.340 0.001 0.000 0.272 365 L C 0.918 177.959 176.870 0.286 0.000 1.161 365 L CA -0.405 54.664 54.840 0.382 0.000 0.845 365 L CB 0.436 42.667 42.059 0.288 0.000 1.119 365 L HN 0.333 nan 8.230 nan 0.000 0.464 366 D N 0.300 120.890 120.400 0.316 0.000 2.529 366 D HA 0.098 4.738 4.640 0.001 0.000 0.273 366 D C 0.350 176.766 176.300 0.194 0.000 1.197 366 D CA -0.628 53.521 54.000 0.250 0.000 1.070 366 D CB 0.569 41.547 40.800 0.297 0.000 1.134 366 D HN 0.323 nan 8.370 nan 0.000 0.590 367 D N -0.782 119.723 120.400 0.175 0.000 2.144 367 D HA -0.113 4.527 4.640 0.001 0.000 0.199 367 D C 1.799 178.163 176.300 0.106 0.000 0.984 367 D CA 1.512 55.626 54.000 0.189 0.000 0.834 367 D CB -0.437 40.471 40.800 0.180 0.000 0.955 367 D HN 0.451 nan 8.370 nan 0.000 0.465 368 T N 0.943 115.528 114.554 0.052 0.000 2.737 368 T HA -0.119 4.231 4.350 0.001 0.000 0.265 368 T C 1.829 176.392 174.700 -0.228 0.000 1.038 368 T CA 1.108 63.119 62.100 -0.148 0.000 1.144 368 T CB -0.136 68.482 68.868 -0.417 0.000 0.866 368 T HN 0.263 nan 8.240 nan 0.000 0.434 369 E N 0.341 120.541 120.200 -0.001 0.000 2.110 369 E HA -0.076 4.275 4.350 0.001 0.000 0.193 369 E C 2.308 178.831 176.600 -0.129 0.000 0.988 369 E CA 0.785 57.222 56.400 0.062 0.000 0.804 369 E CB -0.149 29.849 29.700 0.497 0.000 0.745 369 E HN 0.228 nan 8.360 nan 0.000 0.458 370 V N 1.134 120.965 119.914 -0.138 0.000 2.358 370 V HA -0.242 3.878 4.120 0.001 0.000 0.246 370 V C 2.251 177.999 176.094 -0.577 0.000 1.047 370 V CA 1.747 63.858 62.300 -0.316 0.000 1.035 370 V CB -0.624 30.992 31.823 -0.345 0.000 0.658 370 V HN 0.324 nan 8.190 nan 0.000 0.452 371 A N -0.123 122.346 122.820 -0.586 0.000 1.877 371 A HA -0.146 4.174 4.320 0.001 0.000 0.216 371 A C 2.209 179.561 177.584 -0.386 0.000 1.186 371 A CA 1.731 53.466 52.037 -0.505 0.000 0.620 371 A CB -0.563 18.352 19.000 -0.141 0.000 0.822 371 A HN 0.485 nan 8.150 nan 0.000 0.443 372 L N -1.046 119.878 121.223 -0.498 0.000 2.083 372 L HA -0.176 4.164 4.340 0.001 0.000 0.209 372 L C 2.492 179.066 176.870 -0.493 0.000 1.083 372 L CA 0.609 55.072 54.840 -0.628 0.000 0.752 372 L CB -0.476 40.841 42.059 -1.238 0.000 0.899 372 L HN 0.309 nan 8.230 nan 0.000 0.433 373 L N -0.285 120.691 121.223 -0.411 0.000 2.017 373 L HA -0.245 4.095 4.340 0.001 0.000 0.208 373 L C 2.624 179.384 176.870 -0.184 0.000 1.073 373 L CA 1.795 56.578 54.840 -0.095 0.000 0.745 373 L CB -0.854 41.169 42.059 -0.061 0.000 0.894 373 L HN 0.290 nan 8.230 nan 0.000 0.432 374 Q N -1.342 118.265 119.800 -0.323 0.000 2.061 374 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 374 Q C 2.232 178.123 176.000 -0.180 0.000 0.984 374 Q CA 1.834 57.430 55.803 -0.346 0.000 0.846 374 Q CB -0.335 27.947 28.738 -0.759 0.000 0.902 374 Q HN 0.607 nan 8.270 nan 0.000 0.421 375 A N 0.234 122.918 122.820 -0.228 0.000 1.908 375 A HA -0.158 4.162 4.320 0.001 0.000 0.218 375 A C 2.322 179.686 177.584 -0.367 0.000 1.181 375 A CA 1.460 53.202 52.037 -0.492 0.000 0.627 375 A CB -0.727 17.465 19.000 -1.347 0.000 0.818 375 A HN 0.233 nan 8.150 nan 0.000 0.445 376 V N -0.118 119.684 119.914 -0.187 0.000 2.427 376 V HA -0.231 3.889 4.120 0.001 0.000 0.248 376 V C 2.547 178.648 176.094 0.012 0.000 1.051 376 V CA 1.887 64.196 62.300 0.015 0.000 1.048 376 V CB -0.636 31.263 31.823 0.126 0.000 0.666 376 V HN 0.565 nan 8.190 nan 0.000 0.456 377 L N -0.956 120.248 121.223 -0.033 0.000 2.056 377 L HA -0.156 4.185 4.340 0.001 0.000 0.207 377 L C 2.414 179.286 176.870 0.004 0.000 1.078 377 L CA 1.156 55.982 54.840 -0.023 0.000 0.749 377 L CB -0.559 41.464 42.059 -0.060 0.000 0.901 377 L HN 0.341 nan 8.230 nan 0.000 0.433 378 L N -0.241 120.980 121.223 -0.003 0.000 1.970 378 L HA -0.170 4.170 4.340 0.001 0.000 0.212 378 L C 1.685 178.617 176.870 0.103 0.000 1.071 378 L CA 1.818 56.683 54.840 0.041 0.000 0.751 378 L CB -0.406 41.670 42.059 0.028 0.000 0.889 378 L HN 0.153 nan 8.230 nan 0.000 0.432 379 M N 1.027 120.699 119.600 0.120 0.000 3.709 379 M HA 0.113 4.593 4.480 0.001 0.000 0.197 379 M C 0.117 176.505 176.300 0.147 0.000 1.511 379 M CA 0.409 55.825 55.300 0.194 0.000 1.688 379 M CB -1.585 31.198 32.600 0.305 0.000 1.109 379 M HN 0.157 nan 8.290 nan 0.000 0.561 380 S N 0.829 116.593 115.700 0.108 0.000 2.415 380 S HA 0.175 4.645 4.470 0.001 0.000 0.313 380 S C 1.176 175.818 174.600 0.070 0.000 1.067 380 S CA -0.540 57.707 58.200 0.078 0.000 1.099 380 S CB 0.648 63.881 63.200 0.055 0.000 0.991 380 S HN 0.653 nan 8.310 nan 0.000 0.491 381 S N 1.385 117.123 115.700 0.063 0.000 2.727 381 S HA -0.061 4.410 4.470 0.001 0.000 0.226 381 S C 0.900 175.518 174.600 0.031 0.000 0.963 381 S CA 0.214 58.441 58.200 0.044 0.000 0.950 381 S CB -0.270 62.949 63.200 0.032 0.000 0.779 381 S HN 0.830 nan 8.310 nan 0.000 0.532 382 D N -0.113 120.306 120.400 0.032 0.000 2.398 382 D HA 0.018 4.658 4.640 0.001 0.000 0.210 382 D C 0.020 176.335 176.300 0.025 0.000 1.094 382 D CA -0.530 53.484 54.000 0.024 0.000 0.839 382 D CB 0.021 40.834 40.800 0.021 0.000 0.963 382 D HN 0.113 nan 8.370 nan 0.000 0.506 383 R N 2.785 123.304 120.500 0.031 0.000 2.538 383 R HA 0.146 4.487 4.340 0.001 0.000 0.282 383 R C -2.045 174.269 176.300 0.024 0.000 1.009 383 R CA -1.275 54.844 56.100 0.031 0.000 1.063 383 R CB -0.675 29.648 30.300 0.039 0.000 0.945 383 R HN 0.243 nan 8.270 nan 0.000 0.414 384 P HA 0.025 nan 4.420 nan 0.000 0.267 384 P C 0.496 177.805 177.300 0.015 0.000 1.205 384 P CA 0.348 63.458 63.100 0.017 0.000 0.765 384 P CB 0.655 32.365 31.700 0.017 0.000 0.828 385 G N 2.051 110.857 108.800 0.010 0.000 2.157 385 G HA2 -0.209 3.752 3.960 0.001 0.000 0.239 385 G HA3 -0.209 3.752 3.960 0.001 0.000 0.239 385 G C -0.025 174.878 174.900 0.005 0.000 0.982 385 G CA -0.378 44.726 45.100 0.007 0.000 0.650 385 G HN 0.469 nan 8.290 nan 0.000 0.527 386 L N 0.225 121.452 121.223 0.007 0.000 2.426 386 L HA 0.517 4.857 4.340 0.001 0.000 0.271 386 L C 1.806 178.674 176.870 -0.004 0.000 1.169 386 L CA 0.205 55.048 54.840 0.005 0.000 0.836 386 L CB 1.176 43.243 42.059 0.012 0.000 1.112 386 L HN 0.236 nan 8.230 nan 0.000 0.465 387 A N 1.843 124.657 122.820 -0.010 0.000 1.901 387 A HA -0.007 4.313 4.320 0.001 0.000 0.210 387 A C 1.158 178.728 177.584 -0.023 0.000 1.208 387 A CA 0.384 52.411 52.037 -0.016 0.000 0.644 387 A CB -0.227 18.761 19.000 -0.020 0.000 0.863 387 A HN 0.766 nan 8.150 nan 0.000 0.454 388 C N 1.310 120.593 119.300 -0.028 0.000 2.874 388 C HA 0.382 4.842 4.460 0.001 0.000 0.523 388 C C 1.921 176.884 174.990 -0.046 0.000 1.234 388 C CA -0.715 58.277 59.018 -0.044 0.000 1.485 388 C CB -1.804 25.904 27.740 -0.054 0.000 1.916 388 C HN 0.386 nan 8.230 nan 0.000 0.630 389 V N 1.739 121.634 119.914 -0.032 0.000 2.282 389 V HA -0.253 3.867 4.120 0.001 0.000 0.249 389 V C 2.787 178.855 176.094 -0.044 0.000 1.057 389 V CA 2.846 65.131 62.300 -0.024 0.000 1.032 389 V CB -1.049 30.766 31.823 -0.015 0.000 0.645 389 V HN 0.826 nan 8.190 nan 0.000 0.447 390 E N 0.399 120.564 120.200 -0.059 0.000 2.051 390 E HA -0.305 4.046 4.350 0.001 0.000 0.192 390 E C 2.185 178.700 176.600 -0.142 0.000 0.991 390 E CA 1.751 58.104 56.400 -0.077 0.000 0.799 390 E CB -0.630 29.029 29.700 -0.068 0.000 0.748 390 E HN 0.605 nan 8.360 nan 0.000 0.449 391 R N -0.087 120.295 120.500 -0.196 0.000 2.081 391 R HA 0.036 4.377 4.340 0.001 0.000 0.235 391 R C 2.350 178.318 176.300 -0.553 0.000 1.131 391 R CA 1.613 57.473 56.100 -0.401 0.000 0.960 391 R CB -0.533 29.549 30.300 -0.363 0.000 0.856 391 R HN 0.505 nan 8.270 nan 0.000 0.436 392 I N 0.169 120.596 120.570 -0.238 0.000 2.493 392 I HA -0.175 3.995 4.170 0.001 0.000 0.254 392 I C 2.273 178.407 176.117 0.028 0.000 1.160 392 I CA 1.218 62.497 61.300 -0.035 0.000 1.445 392 I CB -0.279 37.755 38.000 0.058 0.000 1.086 392 I HN 0.378 nan 8.210 nan 0.000 0.433 393 E N 1.434 121.618 120.200 -0.027 0.000 2.158 393 E HA -0.198 4.152 4.350 0.001 0.000 0.191 393 E C 2.472 179.084 176.600 0.019 0.000 0.982 393 E CA 1.259 57.671 56.400 0.019 0.000 0.823 393 E CB 0.126 29.826 29.700 -0.000 0.000 0.766 393 E HN 0.439 nan 8.360 nan 0.000 0.468 394 K N 0.099 120.455 120.400 -0.073 0.000 2.211 394 K HA -0.138 4.183 4.320 0.001 0.000 0.203 394 K C 1.678 178.314 176.600 0.059 0.000 1.050 394 K CA 1.240 57.492 56.287 -0.059 0.000 0.945 394 K CB -0.735 31.671 32.500 -0.157 0.000 0.732 394 K HN 0.160 nan 8.250 nan 0.000 0.451 395 Y N 0.610 120.933 120.300 0.038 0.000 2.243 395 Y HA -0.043 4.507 4.550 0.001 0.000 0.293 395 Y C 2.680 178.671 175.900 0.152 0.000 1.124 395 Y CA 0.809 58.933 58.100 0.040 0.000 1.159 395 Y CB -0.660 37.875 38.460 0.124 0.000 1.008 395 Y HN 0.486 nan 8.280 nan 0.000 0.527 396 Q N 0.392 120.426 119.800 0.390 0.000 2.170 396 Q HA -0.209 4.132 4.340 0.001 0.000 0.203 396 Q C 1.084 177.260 176.000 0.293 0.000 0.976 396 Q CA 1.942 57.974 55.803 0.383 0.000 0.858 396 Q CB -0.057 28.829 28.738 0.247 0.000 0.907 396 Q HN 0.361 nan 8.270 nan 0.000 0.433 397 D N -0.550 119.959 120.400 0.183 0.000 2.144 397 D HA -0.072 4.568 4.640 0.001 0.000 0.200 397 D C 1.863 178.206 176.300 0.071 0.000 0.978 397 D CA 1.305 55.377 54.000 0.119 0.000 0.833 397 D CB 0.006 40.847 40.800 0.068 0.000 0.961 397 D HN 0.144 nan 8.370 nan 0.000 0.470 398 S N -0.304 115.404 115.700 0.013 0.000 2.402 398 S HA -0.087 4.383 4.470 0.001 0.000 0.229 398 S C 1.578 176.092 174.600 -0.145 0.000 1.021 398 S CA 0.526 58.652 58.200 -0.123 0.000 0.974 398 S CB -0.217 62.839 63.200 -0.240 0.000 0.800 398 S HN 0.191 nan 8.310 nan 0.000 0.484 399 F N 1.571 121.569 119.950 0.080 0.000 2.128 399 F HA 0.128 4.655 4.527 0.000 0.000 0.295 399 F C 1.992 177.901 175.800 0.182 0.000 1.100 399 F CA 0.472 58.527 58.000 0.092 0.000 1.260 399 F CB -0.764 38.297 39.000 0.101 0.000 1.009 399 F HN 0.096 nan 8.300 nan 0.000 0.476 400 L N -0.689 120.783 121.223 0.415 0.000 2.083 400 L HA -0.241 4.099 4.340 0.001 0.000 0.209 400 L C 2.489 179.475 176.870 0.192 0.000 1.083 400 L CA 1.009 56.120 54.840 0.452 0.000 0.752 400 L CB -0.616 41.673 42.059 0.383 0.000 0.899 400 L HN 0.189 nan 8.230 nan 0.000 0.433 401 L N -0.672 120.554 121.223 0.005 0.000 2.056 401 L HA -0.184 4.156 4.340 0.001 0.000 0.207 401 L C 2.754 179.336 176.870 -0.480 0.000 1.078 401 L CA 1.319 55.983 54.840 -0.294 0.000 0.749 401 L CB -0.370 41.531 42.059 -0.264 0.000 0.901 401 L HN 0.267 nan 8.230 nan 0.000 0.433 402 A N -0.626 122.077 122.820 -0.195 0.000 1.930 402 A HA -0.247 4.074 4.320 0.001 0.000 0.217 402 A C 2.093 179.716 177.584 0.064 0.000 1.175 402 A CA 1.044 53.004 52.037 -0.128 0.000 0.627 402 A CB -0.707 18.255 19.000 -0.062 0.000 0.815 402 A HN 0.405 nan 8.150 nan 0.000 0.443 403 F N 1.001 120.952 119.950 0.002 0.000 2.046 403 F HA -0.159 4.368 4.527 0.001 0.000 0.297 403 F C 2.208 177.988 175.800 -0.033 0.000 1.123 403 F CA 1.862 59.947 58.000 0.142 0.000 1.199 403 F CB -0.947 38.273 39.000 0.366 0.000 0.972 403 F HN 0.507 nan 8.300 nan 0.000 0.474 404 E N -0.957 118.980 120.200 -0.438 0.000 2.118 404 E HA -0.267 4.084 4.350 0.001 0.000 0.195 404 E C 2.216 178.672 176.600 -0.240 0.000 0.992 404 E CA 1.739 57.533 56.400 -1.010 0.000 0.804 404 E CB -0.407 28.462 29.700 -1.385 0.000 0.741 404 E HN 0.648 nan 8.360 nan 0.000 0.458 405 H N -1.859 117.101 119.070 -0.184 0.000 2.389 405 H HA -0.141 4.415 4.556 0.000 0.000 0.299 405 H C 1.837 177.161 175.328 -0.007 0.000 1.081 405 H CA 1.012 56.992 56.048 -0.114 0.000 1.345 405 H CB -0.008 29.657 29.762 -0.161 0.000 1.393 405 H HN 0.268 nan 8.280 nan 0.000 0.520 406 Y N 1.207 121.563 120.300 0.093 0.000 2.242 406 Y HA -0.184 4.366 4.550 0.001 0.000 0.291 406 Y C 2.148 178.255 175.900 0.345 0.000 1.137 406 Y CA 0.731 58.935 58.100 0.172 0.000 1.181 406 Y CB -0.132 38.461 38.460 0.222 0.000 0.989 406 Y HN 0.114 nan 8.280 nan 0.000 0.527 407 I N 0.517 121.285 120.570 0.330 0.000 2.315 407 I HA -0.277 3.893 4.170 0.001 0.000 0.248 407 I C 1.698 177.892 176.117 0.128 0.000 1.117 407 I CA 1.134 62.603 61.300 0.281 0.000 1.404 407 I CB -1.266 36.937 38.000 0.338 0.000 1.071 407 I HN 0.344 nan 8.210 nan 0.000 0.419 408 N N 0.300 119.050 118.700 0.082 0.000 2.188 408 N HA -0.224 4.516 4.740 0.001 0.000 0.184 408 N C 1.931 177.466 175.510 0.043 0.000 1.018 408 N CA 1.022 54.098 53.050 0.043 0.000 0.858 408 N CB -0.546 37.952 38.487 0.019 0.000 0.989 408 N HN 0.433 nan 8.380 nan 0.000 0.426 409 Y N 1.986 122.248 120.300 -0.064 0.000 2.293 409 Y HA 0.014 4.564 4.550 0.001 0.000 0.291 409 Y C 2.147 177.970 175.900 -0.129 0.000 1.137 409 Y CA 1.234 59.299 58.100 -0.059 0.000 1.202 409 Y CB 0.054 38.514 38.460 -0.000 0.000 0.990 409 Y HN -0.137 nan 8.280 nan 0.000 0.537 410 R N 1.117 121.422 120.500 -0.326 0.000 2.090 410 R HA -0.065 4.275 4.340 0.001 0.000 0.228 410 R C 0.184 176.245 176.300 -0.399 0.000 1.110 410 R CA 1.096 56.928 56.100 -0.447 0.000 0.973 410 R CB -0.460 29.698 30.300 -0.236 0.000 0.869 410 R HN 0.343 nan 8.270 nan 0.000 0.440 411 K N 1.259 121.519 120.400 -0.233 0.000 4.387 411 K HA -0.173 4.147 4.320 0.001 0.000 0.290 411 K C -1.013 175.417 176.600 -0.282 0.000 0.936 411 K CA 0.402 56.568 56.287 -0.201 0.000 0.890 411 K CB -1.464 30.917 32.500 -0.198 0.000 1.617 411 K HN 0.375 nan 8.250 nan 0.000 0.437 412 H N -0.236 118.613 119.070 -0.370 0.000 2.683 412 H HA 0.151 4.707 4.556 0.000 0.000 0.339 412 H C 1.444 176.597 175.328 -0.292 0.000 1.081 412 H CA 1.009 56.776 56.048 -0.468 0.000 1.432 412 H CB 0.542 29.656 29.762 -1.081 0.000 1.462 412 H HN 0.537 nan 8.280 nan 0.000 0.557 413 H N 2.678 121.676 119.070 -0.121 0.000 2.983 413 H HA 0.482 5.038 4.556 0.001 0.000 0.222 413 H C -0.530 174.775 175.328 -0.039 0.000 1.828 413 H CA -0.361 55.644 56.048 -0.071 0.000 1.309 413 H CB -0.786 28.938 29.762 -0.063 0.000 1.644 413 H HN 0.321 nan 8.280 nan 0.000 0.561 414 V N 2.172 122.067 119.914 -0.032 0.000 2.567 414 V HA 0.259 4.379 4.120 0.001 0.000 0.298 414 V C 0.619 176.742 176.094 0.048 0.000 1.047 414 V CA -0.592 61.712 62.300 0.007 0.000 0.880 414 V CB 1.537 33.376 31.823 0.027 0.000 1.009 414 V HN 0.936 nan 8.190 nan 0.000 0.429 415 T N 0.803 115.376 114.554 0.031 0.000 2.937 415 T HA 0.339 4.689 4.350 0.001 0.000 0.316 415 T C 0.918 175.654 174.700 0.060 0.000 1.079 415 T CA 1.003 63.127 62.100 0.040 0.000 1.131 415 T CB 0.069 68.951 68.868 0.022 0.000 1.000 415 T HN 2.249 nan 8.240 nan 0.000 0.549 416 H N -0.009 119.106 119.070 0.076 0.000 2.557 416 H HA -0.191 4.366 4.556 0.001 0.000 0.319 416 H C 0.647 176.031 175.328 0.093 0.000 1.102 416 H CA 1.047 57.146 56.048 0.084 0.000 1.126 416 H CB -2.637 27.150 29.762 0.042 0.000 1.498 416 H HN 0.830 nan 8.280 nan 0.000 0.411 417 F N -0.470 119.462 119.950 -0.030 0.000 2.069 417 F HA -0.118 4.409 4.527 0.000 0.000 0.298 417 F C 2.534 178.346 175.800 0.020 0.000 1.113 417 F CA 2.762 60.707 58.000 -0.092 0.000 1.214 417 F CB -0.448 38.487 39.000 -0.109 0.000 0.978 417 F HN 0.808 nan 8.300 nan 0.000 0.474 418 W N 1.844 123.137 121.300 -0.012 0.000 2.317 418 W HA -0.230 4.430 4.660 0.000 0.000 0.318 418 W C -0.824 175.605 176.519 -0.150 0.000 1.227 418 W CA 1.863 59.135 57.345 -0.121 0.000 1.269 418 W CB -1.716 27.715 29.460 -0.050 0.000 1.155 418 W HN 0.037 nan 8.180 nan 0.000 0.484 419 P HA -0.188 nan 4.420 nan 0.000 0.215 419 P C 1.340 178.500 177.300 -0.234 0.000 1.157 419 P CA 2.567 65.547 63.100 -0.200 0.000 0.868 419 P CB -0.312 31.365 31.700 -0.038 0.000 0.788 420 K N -1.043 119.261 120.400 -0.159 0.000 2.097 420 K HA -0.138 4.183 4.320 0.001 0.000 0.206 420 K C 1.960 178.490 176.600 -0.116 0.000 1.049 420 K CA 0.992 57.228 56.287 -0.086 0.000 0.933 420 K CB -0.849 31.645 32.500 -0.011 0.000 0.717 420 K HN 0.041 nan 8.250 nan 0.000 0.442 421 L N 1.351 122.410 121.223 -0.273 0.000 2.046 421 L HA -0.115 4.225 4.340 0.001 0.000 0.208 421 L C 1.820 178.417 176.870 -0.455 0.000 1.077 421 L CA 1.498 56.121 54.840 -0.363 0.000 0.747 421 L CB -0.309 41.408 42.059 -0.569 0.000 0.896 421 L HN 0.149 nan 8.230 nan 0.000 0.432 422 L N -1.617 119.245 121.223 -0.602 0.000 2.201 422 L HA -0.209 4.132 4.340 0.001 0.000 0.212 422 L C 2.461 179.145 176.870 -0.311 0.000 1.105 422 L CA 1.081 55.601 54.840 -0.535 0.000 0.775 422 L CB -0.376 41.303 42.059 -0.635 0.000 0.913 422 L HN 0.333 nan 8.230 nan 0.000 0.440 423 M N -0.827 118.622 119.600 -0.253 0.000 2.296 423 M HA -0.155 4.325 4.480 0.001 0.000 0.265 423 M C 2.073 178.266 176.300 -0.178 0.000 1.064 423 M CA 1.287 56.482 55.300 -0.174 0.000 1.109 423 M CB -0.180 32.343 32.600 -0.128 0.000 1.396 423 M HN 0.076 nan 8.290 nan 0.000 0.430 424 K N 0.138 120.402 120.400 -0.227 0.000 2.148 424 K HA -0.040 4.280 4.320 0.001 0.000 0.204 424 K C 1.965 178.453 176.600 -0.187 0.000 1.050 424 K CA 1.046 57.189 56.287 -0.240 0.000 0.942 424 K CB -0.816 31.483 32.500 -0.334 0.000 0.724 424 K HN 0.248 nan 8.250 nan 0.000 0.446 425 V N 1.374 121.178 119.914 -0.183 0.000 2.255 425 V HA -0.280 3.840 4.120 0.001 0.000 0.247 425 V C 2.732 178.762 176.094 -0.107 0.000 1.051 425 V CA 2.525 64.743 62.300 -0.136 0.000 1.018 425 V CB -1.005 30.736 31.823 -0.137 0.000 0.641 425 V HN 0.494 nan 8.190 nan 0.000 0.445 426 T N -1.145 113.345 114.554 -0.107 0.000 2.833 426 T HA -0.227 4.123 4.350 0.001 0.000 0.269 426 T C 1.607 176.264 174.700 -0.073 0.000 1.054 426 T CA 1.863 63.916 62.100 -0.078 0.000 1.135 426 T CB -0.442 68.383 68.868 -0.071 0.000 0.869 426 T HN 0.503 nan 8.240 nan 0.000 0.466 427 D N 0.965 121.309 120.400 -0.093 0.000 2.117 427 D HA -0.005 4.635 4.640 0.001 0.000 0.197 427 D C 2.172 178.425 176.300 -0.078 0.000 0.987 427 D CA 0.923 54.872 54.000 -0.086 0.000 0.829 427 D CB -0.372 40.362 40.800 -0.110 0.000 0.961 427 D HN 0.414 nan 8.370 nan 0.000 0.460 428 L N 0.525 121.693 121.223 -0.093 0.000 2.046 428 L HA -0.122 4.218 4.340 0.001 0.000 0.208 428 L C 2.596 179.434 176.870 -0.053 0.000 1.077 428 L CA 1.056 55.846 54.840 -0.083 0.000 0.747 428 L CB -0.207 41.792 42.059 -0.101 0.000 0.896 428 L HN -0.056 nan 8.230 nan 0.000 0.432 429 R N -0.851 119.621 120.500 -0.046 0.000 2.096 429 R HA -0.134 4.206 4.340 0.001 0.000 0.235 429 R C 2.265 178.559 176.300 -0.011 0.000 1.127 429 R CA 1.115 57.201 56.100 -0.022 0.000 0.968 429 R CB -0.278 30.009 30.300 -0.021 0.000 0.861 429 R HN 0.298 nan 8.270 nan 0.000 0.440 430 M N 0.359 119.947 119.600 -0.021 0.000 2.132 430 M HA -0.097 4.383 4.480 0.001 0.000 0.263 430 M C 2.331 178.632 176.300 0.001 0.000 1.065 430 M CA 1.412 56.705 55.300 -0.011 0.000 1.122 430 M CB -0.562 32.025 32.600 -0.021 0.000 1.365 430 M HN 0.124 nan 8.290 nan 0.000 0.411 431 I N -0.187 120.377 120.570 -0.010 0.000 2.208 431 I HA -0.232 3.939 4.170 0.001 0.000 0.245 431 I C 2.520 178.658 176.117 0.035 0.000 1.097 431 I CA 1.442 62.744 61.300 0.003 0.000 1.363 431 I CB -0.823 37.161 38.000 -0.028 0.000 1.051 431 I HN 0.329 nan 8.210 nan 0.000 0.413 432 G N 0.294 109.109 108.800 0.026 0.000 2.433 432 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 432 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 432 G C 1.851 176.809 174.900 0.096 0.000 1.186 432 G CA 0.810 45.949 45.100 0.063 0.000 0.779 432 G HN 0.492 nan 8.290 nan 0.000 0.543 433 A N -0.311 122.546 122.820 0.062 0.000 1.940 433 A HA -0.139 4.182 4.320 0.001 0.000 0.219 433 A C 2.549 180.164 177.584 0.051 0.000 1.176 433 A CA 1.916 53.986 52.037 0.055 0.000 0.631 433 A CB -1.108 17.912 19.000 0.033 0.000 0.814 433 A HN 0.555 nan 8.150 nan 0.000 0.446 434 C N -1.237 118.093 119.300 0.050 0.000 2.468 434 C HA -0.030 4.430 4.460 0.001 0.000 0.277 434 C C 2.531 177.552 174.990 0.052 0.000 1.400 434 C CA 1.065 60.108 59.018 0.041 0.000 1.770 434 C CB -1.416 26.345 27.740 0.036 0.000 1.905 434 C HN 0.751 nan 8.230 nan 0.000 0.519 435 H N 0.547 119.609 119.070 -0.014 0.000 2.395 435 H HA -0.002 4.555 4.556 0.001 0.000 0.299 435 H C 2.238 177.543 175.328 -0.039 0.000 1.070 435 H CA 1.591 57.615 56.048 -0.040 0.000 1.356 435 H CB -0.165 29.535 29.762 -0.103 0.000 1.401 435 H HN 0.496 nan 8.280 nan 0.000 0.524 436 A N 0.286 123.075 122.820 -0.051 0.000 1.940 436 A HA -0.186 4.135 4.320 0.001 0.000 0.219 436 A C 2.763 180.339 177.584 -0.013 0.000 1.176 436 A CA 1.883 53.905 52.037 -0.025 0.000 0.631 436 A CB -0.941 18.105 19.000 0.077 0.000 0.814 436 A HN 0.502 nan 8.150 nan 0.000 0.446 437 S N -1.019 114.665 115.700 -0.026 0.000 2.355 437 S HA -0.147 4.324 4.470 0.001 0.000 0.222 437 S C 2.227 176.792 174.600 -0.058 0.000 1.031 437 S CA 0.983 59.166 58.200 -0.029 0.000 0.993 437 S CB -0.361 62.829 63.200 -0.015 0.000 0.859 437 S HN 0.531 nan 8.310 nan 0.000 0.453 438 R N -0.006 120.446 120.500 -0.081 0.000 2.127 438 R HA -0.075 4.266 4.340 0.001 0.000 0.238 438 R C 1.968 178.227 176.300 -0.067 0.000 1.134 438 R CA 1.242 57.299 56.100 -0.071 0.000 0.975 438 R CB -1.070 29.190 30.300 -0.067 0.000 0.865 438 R HN 0.590 nan 8.270 nan 0.000 0.447 439 F N 1.380 121.126 119.950 -0.340 0.000 2.171 439 F HA -0.107 4.421 4.527 0.001 0.000 0.300 439 F C 1.974 177.664 175.800 -0.184 0.000 1.090 439 F CA 1.136 58.954 58.000 -0.304 0.000 1.293 439 F CB -0.316 38.407 39.000 -0.461 0.000 1.013 439 F HN -0.108 nan 8.300 nan 0.000 0.486 440 L N -0.625 120.423 121.223 -0.292 0.000 2.109 440 L HA -0.141 4.199 4.340 0.001 0.000 0.207 440 L C 3.092 179.817 176.870 -0.241 0.000 1.086 440 L CA 1.447 56.086 54.840 -0.335 0.000 0.760 440 L CB -1.755 40.204 42.059 -0.168 0.000 0.910 440 L HN 0.436 nan 8.230 nan 0.000 0.437 441 H N -0.520 118.462 119.070 -0.146 0.000 2.457 441 H HA -0.049 4.507 4.556 0.001 0.000 0.294 441 H C 2.117 177.389 175.328 -0.095 0.000 1.064 441 H CA 1.801 57.791 56.048 -0.096 0.000 1.330 441 H CB -0.403 29.327 29.762 -0.053 0.000 1.395 441 H HN 0.317 nan 8.280 nan 0.000 0.541 442 M N -0.251 119.296 119.600 -0.088 0.000 2.287 442 M HA 0.017 4.497 4.480 0.001 0.000 0.266 442 M C 2.079 178.374 176.300 -0.008 0.000 1.079 442 M CA 0.849 56.140 55.300 -0.016 0.000 1.146 442 M CB 0.016 32.756 32.600 0.232 0.000 1.374 442 M HN 0.269 nan 8.290 nan 0.000 0.435 443 K N 0.542 120.810 120.400 -0.220 0.000 2.574 443 K HA -0.027 4.294 4.320 0.001 0.000 0.193 443 K C 1.141 177.657 176.600 -0.140 0.000 1.035 443 K CA 0.592 56.723 56.287 -0.261 0.000 0.982 443 K CB 0.137 32.272 32.500 -0.608 0.000 0.795 443 K HN 0.219 nan 8.250 nan 0.000 0.491 444 V N -0.776 119.067 119.914 -0.118 0.000 3.578 444 V HA 0.048 4.168 4.120 0.001 0.000 0.290 444 V C 1.564 177.620 176.094 -0.063 0.000 1.376 444 V CA 1.191 63.438 62.300 -0.087 0.000 1.083 444 V CB 0.670 32.439 31.823 -0.091 0.000 0.911 444 V HN 0.364 nan 8.190 nan 0.000 0.433 445 E N -1.265 118.895 120.200 -0.066 0.000 2.941 445 E HA 0.123 4.474 4.350 0.001 0.000 0.180 445 E C 0.977 177.530 176.600 -0.079 0.000 1.130 445 E CA 0.775 57.130 56.400 -0.074 0.000 1.243 445 E CB -0.417 29.224 29.700 -0.098 0.000 1.582 445 E HN 0.468 nan 8.360 nan 0.000 0.499 446 C N 3.032 122.249 119.300 -0.137 0.000 2.703 446 C HA 0.449 4.910 4.460 0.001 0.000 0.411 446 C C -1.652 173.337 174.990 -0.000 0.000 1.290 446 C CA -0.581 58.330 59.018 -0.178 0.000 2.054 446 C CB 0.218 27.624 27.740 -0.557 0.000 2.732 446 C HN 0.583 nan 8.230 nan 0.000 0.650 447 P HA 0.284 nan 4.420 nan 0.000 0.281 447 P C 0.502 177.940 177.300 0.229 0.000 1.249 447 P CA 0.125 63.283 63.100 0.098 0.000 0.810 447 P CB 0.626 32.362 31.700 0.059 0.000 1.008 448 T N 0.446 115.148 114.554 0.248 0.000 2.684 448 T HA -0.229 4.121 4.350 0.001 0.000 0.267 448 T C 1.913 176.811 174.700 0.329 0.000 1.036 448 T CA 2.960 65.267 62.100 0.346 0.000 1.148 448 T CB -1.476 67.510 68.868 0.197 0.000 0.863 448 T HN 0.468 nan 8.240 nan 0.000 0.436 449 E N 0.892 121.212 120.200 0.199 0.000 2.253 449 E HA -0.037 4.314 4.350 0.001 0.000 0.202 449 E C 1.861 178.563 176.600 0.170 0.000 1.014 449 E CA 1.364 57.859 56.400 0.159 0.000 0.823 449 E CB -0.937 28.825 29.700 0.103 0.000 0.736 449 E HN 0.726 nan 8.360 nan 0.000 0.478 450 L N -0.809 120.516 121.223 0.169 0.000 2.715 450 L HA 0.318 4.658 4.340 0.001 0.000 0.238 450 L C -0.328 176.591 176.870 0.082 0.000 1.212 450 L CA -0.043 54.858 54.840 0.103 0.000 1.017 450 L CB -0.194 41.925 42.059 0.099 0.000 1.269 450 L HN 0.245 nan 8.230 nan 0.000 0.452 451 F N 0.451 120.590 119.950 0.314 0.000 2.552 451 F HA 0.361 4.889 4.527 0.000 0.000 0.369 451 F C -1.960 174.041 175.800 0.335 0.000 1.112 451 F CA -2.158 56.097 58.000 0.424 0.000 1.129 451 F CB 1.261 40.530 39.000 0.448 0.000 1.360 451 F HN -0.102 nan 8.300 nan 0.000 0.473 452 P HA -0.153 nan 4.420 nan 0.000 0.260 452 P C -1.717 175.781 177.300 0.330 0.000 1.147 452 P CA -0.481 62.797 63.100 0.297 0.000 0.758 452 P CB 0.277 32.101 31.700 0.206 0.000 0.744 453 P HA -0.205 nan 4.420 nan 0.000 0.217 453 P C 1.228 178.611 177.300 0.139 0.000 1.148 453 P CA 1.175 64.373 63.100 0.163 0.000 0.828 453 P CB 0.061 31.828 31.700 0.112 0.000 0.783 454 L N -1.600 119.709 121.223 0.143 0.000 2.179 454 L HA 0.045 4.385 4.340 0.001 0.000 0.208 454 L C 2.344 179.296 176.870 0.136 0.000 1.096 454 L CA 1.281 56.180 54.840 0.098 0.000 0.779 454 L CB -1.518 40.585 42.059 0.073 0.000 0.922 454 L HN -0.218 nan 8.230 nan 0.000 0.443 455 F N -0.362 119.628 119.950 0.066 0.000 2.186 455 F HA -0.137 4.390 4.527 0.000 0.000 0.299 455 F C 1.966 177.823 175.800 0.096 0.000 1.090 455 F CA 1.483 59.564 58.000 0.135 0.000 1.307 455 F CB -0.311 38.862 39.000 0.287 0.000 1.019 455 F HN 0.053 nan 8.300 nan 0.000 0.489 456 L N 0.132 121.409 121.223 0.090 0.000 2.072 456 L HA -0.080 4.260 4.340 0.001 0.000 0.205 456 L C 2.778 179.593 176.870 -0.091 0.000 1.079 456 L CA 1.502 56.315 54.840 -0.044 0.000 0.752 456 L CB -1.340 40.770 42.059 0.083 0.000 0.906 456 L HN 0.240 nan 8.230 nan 0.000 0.436 457 E N -0.227 119.936 120.200 -0.061 0.000 2.274 457 E HA -0.087 4.264 4.350 0.001 0.000 0.194 457 E C 2.110 178.602 176.600 -0.179 0.000 0.996 457 E CA 1.356 57.707 56.400 -0.083 0.000 0.840 457 E CB -0.672 29.004 29.700 -0.041 0.000 0.772 457 E HN 0.298 nan 8.360 nan 0.000 0.491 458 V N -0.734 118.985 119.914 -0.325 0.000 2.488 458 V HA -0.009 4.112 4.120 0.001 0.000 0.246 458 V C 1.432 177.101 176.094 -0.708 0.000 1.046 458 V CA 1.132 63.085 62.300 -0.577 0.000 1.053 458 V CB -0.392 30.892 31.823 -0.900 0.000 0.679 458 V HN 0.622 nan 8.190 nan 0.000 0.458 459 F N 0.766 120.492 119.950 -0.374 0.000 2.668 459 F HA 0.382 4.909 4.527 0.001 0.000 0.297 459 F C 0.809 176.381 175.800 -0.380 0.000 1.124 459 F CA -0.576 57.093 58.000 -0.551 0.000 1.353 459 F CB -0.205 38.081 39.000 -1.189 0.000 0.992 459 F HN 0.394 nan 8.300 nan 0.000 0.524 460 E N 0.000 120.171 120.200 -0.049 0.000 2.725 460 E HA 0.000 4.350 4.350 0.001 0.000 0.291 460 E CA 0.000 56.451 56.400 0.086 0.000 0.976 460 E CB 0.000 29.840 29.700 0.234 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440