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 2b50_1_B DATA FIRST_RESID 205 DATA SEQUENCE NPQVADLKAF SKHIYNAYLK NFNMTKKKAR SILTGXXXHT APFVIHDIET DATA SEQUENCE LWQAEKGLVW KXXXXXLPPY KEISVHVFYR CQCTTVETVR ELTEFAKSIP DATA SEQUENCE SFSSLFLNDQ VTLLKYGVHE AIFAMLASIV NKDGLLVANG SGFVTREFLR DATA SEQUENCE SLRKPFSDII EPKFEFAVKF NALELDDSDL ALFIAAIILC GDRPGLMNVP DATA SEQUENCE RVEAIQDTIL RALEFHLQAN HPDAQQLFPK LLQKMADLRQ LVTEHAQMMQ DATA SEQUENCE RIKKTETETS LHPLLQEIYK D 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 205 N HA 0.000 nan 4.740 nan 0.000 0.220 205 N C 0.000 175.458 175.510 -0.086 0.000 1.280 205 N CA 0.000 52.994 53.050 -0.094 0.000 0.885 205 N CB 0.000 38.398 38.487 -0.148 0.000 1.341 206 P HA -0.203 nan 4.420 nan 0.000 0.214 206 P C 1.076 178.347 177.300 -0.048 0.000 1.163 206 P CA 1.103 64.177 63.100 -0.043 0.000 0.883 206 P CB 0.245 31.928 31.700 -0.030 0.000 0.788 207 Q N -0.178 119.589 119.800 -0.055 0.000 2.020 207 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 207 Q C 1.977 177.936 176.000 -0.068 0.000 0.982 207 Q CA 1.762 57.542 55.803 -0.038 0.000 0.838 207 Q CB -0.500 28.238 28.738 -0.001 0.000 0.899 207 Q HN -0.013 nan 8.270 nan 0.000 0.423 208 V N 1.028 120.817 119.914 -0.208 0.000 2.407 208 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 208 V C 2.321 178.334 176.094 -0.134 0.000 1.055 208 V CA 1.761 63.853 62.300 -0.347 0.000 1.049 208 V CB -1.012 30.442 31.823 -0.615 0.000 0.662 208 V HN 0.518 nan 8.190 nan 0.000 0.455 209 A N 1.344 124.112 122.820 -0.087 0.000 1.897 209 A HA -0.204 4.116 4.320 -0.001 0.000 0.215 209 A C 1.905 179.501 177.584 0.020 0.000 1.181 209 A CA 1.814 53.835 52.037 -0.027 0.000 0.620 209 A CB -0.571 18.413 19.000 -0.027 0.000 0.821 209 A HN 0.721 nan 8.150 nan 0.000 0.443 210 D N -0.903 119.508 120.400 0.020 0.000 2.323 210 D HA -0.005 4.635 4.640 -0.001 0.000 0.209 210 D C 1.369 177.732 176.300 0.105 0.000 0.973 210 D CA 0.221 54.253 54.000 0.053 0.000 0.874 210 D CB -0.292 40.524 40.800 0.027 0.000 0.930 210 D HN 0.214 nan 8.370 nan 0.000 0.521 211 L N 0.626 121.914 121.223 0.108 0.000 2.141 211 L HA -0.001 4.338 4.340 -0.001 0.000 0.209 211 L C 2.290 179.318 176.870 0.263 0.000 1.094 211 L CA 1.362 56.324 54.840 0.204 0.000 0.763 211 L CB -0.827 41.373 42.059 0.235 0.000 0.908 211 L HN 0.063 nan 8.230 nan 0.000 0.437 212 K N -0.681 119.828 120.400 0.181 0.000 2.057 212 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 212 K C 2.038 178.740 176.600 0.170 0.000 1.050 212 K CA 1.220 57.609 56.287 0.170 0.000 0.935 212 K CB 0.024 32.592 32.500 0.114 0.000 0.715 212 K HN 0.284 nan 8.250 nan 0.000 0.439 213 A N 0.749 123.668 122.820 0.165 0.000 1.902 213 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 213 A C 1.989 179.708 177.584 0.225 0.000 1.181 213 A CA 1.253 53.390 52.037 0.167 0.000 0.623 213 A CB -0.800 18.283 19.000 0.139 0.000 0.818 213 A HN 0.495 nan 8.150 nan 0.000 0.443 214 F N 1.288 121.292 119.950 0.090 0.000 2.095 214 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 214 F C 2.615 178.492 175.800 0.128 0.000 1.104 214 F CA 2.053 60.109 58.000 0.093 0.000 1.232 214 F CB -0.126 38.914 39.000 0.067 0.000 0.987 214 F HN 0.219 nan 8.300 nan 0.000 0.475 215 S N -0.062 115.723 115.700 0.142 0.000 2.383 215 S HA -0.244 4.226 4.470 -0.001 0.000 0.229 215 S C 1.832 176.445 174.600 0.021 0.000 1.030 215 S CA 1.572 59.776 58.200 0.008 0.000 1.002 215 S CB -0.362 62.855 63.200 0.029 0.000 0.829 215 S HN 0.228 nan 8.310 nan 0.000 0.467 216 K N 0.761 121.222 120.400 0.101 0.000 2.097 216 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 216 K C 1.941 178.618 176.600 0.128 0.000 1.050 216 K CA 1.322 57.697 56.287 0.148 0.000 0.938 216 K CB -0.316 32.271 32.500 0.144 0.000 0.718 216 K HN 0.561 nan 8.250 nan 0.000 0.442 217 H N -0.404 118.673 119.070 0.010 0.000 2.321 217 H HA -0.003 4.552 4.556 -0.001 0.000 0.300 217 H C 1.732 177.041 175.328 -0.031 0.000 1.087 217 H CA 2.195 58.230 56.048 -0.022 0.000 1.319 217 H CB 0.013 29.742 29.762 -0.055 0.000 1.379 217 H HN 0.134 nan 8.280 nan 0.000 0.501 218 I N -0.162 120.456 120.570 0.079 0.000 2.208 218 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 218 I C 2.059 178.346 176.117 0.283 0.000 1.097 218 I CA 1.278 62.640 61.300 0.104 0.000 1.363 218 I CB -0.415 37.550 38.000 -0.058 0.000 1.051 218 I HN 0.376 nan 8.210 nan 0.000 0.413 219 Y N 2.411 122.733 120.300 0.036 0.000 2.165 219 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 219 Y C 2.408 178.372 175.900 0.106 0.000 1.155 219 Y CA 1.516 59.638 58.100 0.036 0.000 1.164 219 Y CB -0.648 37.785 38.460 -0.044 0.000 0.978 219 Y HN 0.240 nan 8.280 nan 0.000 0.513 220 N N 0.281 118.967 118.700 -0.024 0.000 2.166 220 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 220 N C 2.035 177.503 175.510 -0.071 0.000 1.019 220 N CA 1.356 54.312 53.050 -0.157 0.000 0.856 220 N CB -0.726 37.636 38.487 -0.209 0.000 0.993 220 N HN 0.461 nan 8.380 nan 0.000 0.426 221 A N 0.310 123.126 122.820 -0.007 0.000 1.908 221 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 221 A C 2.167 179.979 177.584 0.381 0.000 1.181 221 A CA 1.187 53.304 52.037 0.133 0.000 0.627 221 A CB -0.945 18.128 19.000 0.122 0.000 0.818 221 A HN 0.420 nan 8.150 nan 0.000 0.445 222 Y N -0.202 120.318 120.300 0.366 0.000 2.163 222 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 222 Y C 1.945 177.944 175.900 0.165 0.000 1.136 222 Y CA 1.574 59.837 58.100 0.270 0.000 1.147 222 Y CB -0.219 38.369 38.460 0.214 0.000 0.987 222 Y HN 0.190 nan 8.280 nan 0.000 0.509 223 L N 1.174 122.535 121.223 0.231 0.000 2.131 223 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 223 L C 2.392 179.243 176.870 -0.032 0.000 1.092 223 L CA 1.857 56.717 54.840 0.032 0.000 0.759 223 L CB -1.176 40.781 42.059 -0.169 0.000 0.903 223 L HN 0.292 nan 8.230 nan 0.000 0.435 224 K N -1.125 119.251 120.400 -0.039 0.000 2.228 224 K HA -0.073 4.246 4.320 -0.001 0.000 0.202 224 K C 1.413 177.947 176.600 -0.110 0.000 1.051 224 K CA 1.004 57.249 56.287 -0.070 0.000 0.960 224 K CB 0.206 32.665 32.500 -0.069 0.000 0.743 224 K HN 0.339 nan 8.250 nan 0.000 0.458 225 N N -0.662 117.934 118.700 -0.173 0.000 2.273 225 N HA 0.058 4.798 4.740 -0.001 0.000 0.192 225 N C -0.722 174.453 175.510 -0.558 0.000 1.132 225 N CA 0.133 52.972 53.050 -0.352 0.000 0.887 225 N CB 0.578 38.829 38.487 -0.393 0.000 1.048 225 N HN -0.038 nan 8.380 nan 0.000 0.490 226 F N 1.480 121.266 119.950 -0.273 0.000 2.410 226 F HA 0.333 4.860 4.527 0.000 0.000 0.349 226 F C 1.633 177.307 175.800 -0.210 0.000 1.117 226 F CA -0.785 57.028 58.000 -0.312 0.000 1.104 226 F CB 0.911 39.573 39.000 -0.564 0.000 1.122 226 F HN -0.151 nan 8.300 nan 0.000 0.483 227 N N 2.366 121.072 118.700 0.009 0.000 2.494 227 N HA -0.063 4.677 4.740 -0.001 0.000 0.182 227 N C -0.290 175.216 175.510 -0.007 0.000 1.076 227 N CA 0.554 53.595 53.050 -0.016 0.000 0.908 227 N CB 0.197 38.669 38.487 -0.025 0.000 0.967 227 N HN 0.578 nan 8.380 nan 0.000 0.449 228 M N 0.582 120.184 119.600 0.004 0.000 2.263 228 M HA 0.190 4.670 4.480 -0.001 0.000 0.295 228 M C -0.745 175.541 176.300 -0.023 0.000 1.028 228 M CA -0.492 54.804 55.300 -0.006 0.000 0.921 228 M CB 1.735 34.333 32.600 -0.003 0.000 1.601 228 M HN -0.085 nan 8.290 nan 0.000 0.440 229 T N 0.717 115.280 114.554 0.016 0.000 2.934 229 T HA 0.419 4.768 4.350 -0.001 0.000 0.283 229 T C 0.772 175.519 174.700 0.079 0.000 1.005 229 T CA -0.774 61.371 62.100 0.075 0.000 1.041 229 T CB 1.546 70.502 68.868 0.148 0.000 1.042 229 T HN 0.890 nan 8.240 nan 0.000 0.505 230 K N 0.640 121.109 120.400 0.116 0.000 2.103 230 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 230 K C 2.232 178.875 176.600 0.072 0.000 1.048 230 K CA 1.398 57.736 56.287 0.086 0.000 0.930 230 K CB -0.154 32.399 32.500 0.088 0.000 0.716 230 K HN 0.697 nan 8.250 nan 0.000 0.444 231 K N 0.973 121.424 120.400 0.084 0.000 2.032 231 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 231 K C 2.193 178.822 176.600 0.049 0.000 1.048 231 K CA 1.598 57.924 56.287 0.065 0.000 0.927 231 K CB -0.052 32.495 32.500 0.078 0.000 0.712 231 K HN 0.020 nan 8.250 nan 0.000 0.441 232 K N 0.156 120.585 120.400 0.048 0.000 2.026 232 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 232 K C 2.027 178.645 176.600 0.030 0.000 1.048 232 K CA 1.280 57.585 56.287 0.030 0.000 0.929 232 K CB -0.200 32.312 32.500 0.020 0.000 0.713 232 K HN 0.224 nan 8.250 nan 0.000 0.439 233 A N 1.746 124.589 122.820 0.039 0.000 1.908 233 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 233 A C 2.062 179.675 177.584 0.048 0.000 1.181 233 A CA 1.377 53.442 52.037 0.047 0.000 0.627 233 A CB -0.408 18.624 19.000 0.054 0.000 0.818 233 A HN 0.238 nan 8.150 nan 0.000 0.445 234 R N 0.675 121.201 120.500 0.043 0.000 2.092 234 R HA -0.079 4.261 4.340 -0.001 0.000 0.231 234 R C 2.561 178.875 176.300 0.023 0.000 1.119 234 R CA 1.642 57.764 56.100 0.036 0.000 0.970 234 R CB -1.508 28.811 30.300 0.032 0.000 0.864 234 R HN 0.752 nan 8.270 nan 0.000 0.440 235 S N 0.633 116.346 115.700 0.021 0.000 2.355 235 S HA -0.076 4.394 4.470 -0.001 0.000 0.222 235 S C 2.191 176.797 174.600 0.009 0.000 1.031 235 S CA 0.969 59.178 58.200 0.014 0.000 0.993 235 S CB -0.589 62.619 63.200 0.015 0.000 0.859 235 S HN 0.188 nan 8.310 nan 0.000 0.453 236 I N 1.897 122.476 120.570 0.015 0.000 2.091 236 I HA -0.219 3.951 4.170 -0.001 0.000 0.239 236 I C 2.472 178.581 176.117 -0.013 0.000 1.061 236 I CA 1.602 62.910 61.300 0.013 0.000 1.317 236 I CB -0.549 37.469 38.000 0.029 0.000 1.031 236 I HN 0.254 nan 8.210 nan 0.000 0.401 237 L N -0.361 120.859 121.223 -0.005 0.000 2.265 237 L HA -0.180 4.159 4.340 -0.001 0.000 0.215 237 L C 2.361 179.191 176.870 -0.066 0.000 1.117 237 L CA 1.189 56.003 54.840 -0.044 0.000 0.782 237 L CB -0.631 41.445 42.059 0.028 0.000 0.914 237 L HN 0.257 nan 8.230 nan 0.000 0.441 238 T N -0.926 113.608 114.554 -0.033 0.000 3.067 238 T HA 0.243 4.593 4.350 -0.001 0.000 0.257 238 T C 0.884 175.562 174.700 -0.037 0.000 1.105 238 T CA 0.717 62.799 62.100 -0.030 0.000 1.104 238 T CB 0.016 68.878 68.868 -0.010 0.000 0.925 238 T HN 0.609 nan 8.240 nan 0.000 0.498 244 T N -0.487 113.888 114.554 -0.298 0.000 2.922 244 T HA 0.804 5.153 4.350 -0.001 0.000 0.281 244 T C 0.444 175.195 174.700 0.085 0.000 1.005 244 T CA -0.219 61.809 62.100 -0.120 0.000 0.982 244 T CB 1.515 70.238 68.868 -0.242 0.000 1.158 244 T HN 0.694 nan 8.240 nan 0.000 0.566 245 A N 1.627 124.463 122.820 0.028 0.000 2.346 245 A HA 0.626 4.946 4.320 -0.001 0.000 0.252 245 A C -1.924 175.706 177.584 0.076 0.000 1.089 245 A CA -1.376 50.684 52.037 0.037 0.000 0.797 245 A CB -0.945 18.045 19.000 -0.017 0.000 1.047 245 A HN 0.831 nan 8.150 nan 0.000 0.494 246 P HA 0.166 nan 4.420 nan 0.000 0.274 246 P C -0.610 176.786 177.300 0.161 0.000 1.237 246 P CA -0.191 62.988 63.100 0.132 0.000 0.793 246 P CB 0.300 32.090 31.700 0.151 0.000 0.977 247 F N 2.180 122.154 119.950 0.040 0.000 2.541 247 F HA 0.102 4.629 4.527 -0.000 0.000 0.378 247 F C -0.076 175.790 175.800 0.111 0.000 1.068 247 F CA -0.060 57.969 58.000 0.047 0.000 1.199 247 F CB 0.273 39.277 39.000 0.007 0.000 1.091 247 F HN -0.028 nan 8.300 nan 0.000 0.555 248 V N 8.588 128.267 119.914 -0.391 0.000 2.455 248 V HA 0.115 4.235 4.120 -0.001 0.000 0.273 248 V C 0.413 176.328 176.094 -0.297 0.000 1.045 248 V CA -0.345 61.867 62.300 -0.146 0.000 0.976 248 V CB 0.640 32.447 31.823 -0.026 0.000 0.993 248 V HN 0.525 nan 8.190 nan 0.000 0.475 249 I N 6.393 126.934 120.570 -0.049 0.000 2.307 249 I HA 0.309 4.479 4.170 -0.001 0.000 0.287 249 I C 0.782 176.805 176.117 -0.157 0.000 1.054 249 I CA -0.194 61.032 61.300 -0.124 0.000 1.218 249 I CB 0.349 38.363 38.000 0.023 0.000 1.398 249 I HN 0.923 nan 8.210 nan 0.000 0.475 250 H N 2.087 121.002 119.070 -0.258 0.000 3.170 250 H HA 0.348 4.903 4.556 -0.001 0.000 0.264 250 H C -0.482 174.725 175.328 -0.202 0.000 1.113 250 H CA -0.519 55.441 56.048 -0.148 0.000 1.194 250 H CB 0.403 30.140 29.762 -0.042 0.000 1.553 250 H HN 0.534 nan 8.280 nan 0.000 0.538 251 D N -0.774 119.117 120.400 -0.848 0.000 2.768 251 D HA 0.107 4.747 4.640 -0.001 0.000 0.327 251 D C 0.720 176.699 176.300 -0.534 0.000 1.302 251 D CA -0.820 52.875 54.000 -0.508 0.000 0.897 251 D CB 0.215 40.840 40.800 -0.292 0.000 1.420 251 D HN 0.049 nan 8.370 nan 0.000 0.494 252 I N 0.003 120.524 120.570 -0.083 0.000 2.226 252 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 252 I C 1.736 177.880 176.117 0.046 0.000 1.100 252 I CA 1.354 62.691 61.300 0.062 0.000 1.374 252 I CB -0.227 37.859 38.000 0.143 0.000 1.057 252 I HN 0.396 nan 8.210 nan 0.000 0.413 253 E N 0.444 120.655 120.200 0.018 0.000 2.072 253 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 253 E C 2.180 178.916 176.600 0.227 0.000 0.985 253 E CA 2.024 58.514 56.400 0.151 0.000 0.801 253 E CB -0.452 29.316 29.700 0.114 0.000 0.750 253 E HN 0.567 nan 8.360 nan 0.000 0.452 254 T N -0.165 114.406 114.554 0.027 0.000 2.821 254 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 254 T C 1.880 176.723 174.700 0.238 0.000 1.046 254 T CA 0.834 63.011 62.100 0.129 0.000 1.139 254 T CB -0.342 68.417 68.868 -0.182 0.000 0.871 254 T HN 0.075 nan 8.240 nan 0.000 0.454 255 L N 0.190 121.446 121.223 0.055 0.000 1.989 255 L HA 0.029 4.369 4.340 -0.001 0.000 0.211 255 L C 2.329 179.352 176.870 0.255 0.000 1.071 255 L CA 1.841 56.781 54.840 0.166 0.000 0.749 255 L CB -1.228 40.910 42.059 0.132 0.000 0.890 255 L HN 0.508 nan 8.230 nan 0.000 0.431 256 W N 0.526 121.848 121.300 0.037 0.000 2.335 256 W HA -0.258 4.402 4.660 -0.000 0.000 0.311 256 W C 2.598 179.125 176.519 0.014 0.000 1.213 256 W CA 2.206 59.542 57.345 -0.014 0.000 1.274 256 W CB -0.427 29.005 29.460 -0.048 0.000 1.148 256 W HN 0.284 nan 8.180 nan 0.000 0.498 257 Q N -0.146 119.615 119.800 -0.065 0.000 2.084 257 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 257 Q C 2.455 178.255 176.000 -0.333 0.000 0.978 257 Q CA 2.256 57.874 55.803 -0.309 0.000 0.844 257 Q CB -0.722 28.017 28.738 0.002 0.000 0.898 257 Q HN 0.358 nan 8.270 nan 0.000 0.426 258 A N 0.815 123.566 122.820 -0.115 0.000 1.972 258 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 258 A C 1.799 179.456 177.584 0.121 0.000 1.169 258 A CA 1.318 53.314 52.037 -0.069 0.000 0.635 258 A CB -0.261 18.930 19.000 0.318 0.000 0.810 258 A HN 0.209 nan 8.150 nan 0.000 0.446 259 E N 0.144 120.394 120.200 0.083 0.000 2.274 259 E HA -0.070 4.280 4.350 -0.001 0.000 0.194 259 E C 0.982 177.520 176.600 -0.103 0.000 0.996 259 E CA 0.643 57.072 56.400 0.048 0.000 0.840 259 E CB -0.196 29.491 29.700 -0.022 0.000 0.772 259 E HN 0.592 nan 8.360 nan 0.000 0.491 260 K N 0.196 120.425 120.400 -0.286 0.000 2.743 260 K HA 0.050 4.370 4.320 -0.001 0.000 0.219 260 K C 0.807 177.290 176.600 -0.195 0.000 1.003 260 K CA 0.446 56.542 56.287 -0.318 0.000 1.156 260 K CB -0.232 31.950 32.500 -0.531 0.000 0.932 260 K HN 0.214 nan 8.250 nan 0.000 0.490 261 G N 0.639 109.379 108.800 -0.100 0.000 2.179 261 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 261 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 261 G C 0.662 175.498 174.900 -0.106 0.000 0.977 261 G CA 0.191 45.258 45.100 -0.055 0.000 0.641 261 G HN 0.424 nan 8.290 nan 0.000 0.533 262 L N -0.607 120.494 121.223 -0.202 0.000 2.131 262 L HA 0.091 4.430 4.340 -0.001 0.000 0.210 262 L C 2.385 179.090 176.870 -0.276 0.000 1.092 262 L CA 2.237 56.885 54.840 -0.319 0.000 0.759 262 L CB 0.022 41.707 42.059 -0.624 0.000 0.903 262 L HN 0.287 nan 8.230 nan 0.000 0.435 263 V N -3.421 116.366 119.914 -0.212 0.000 3.350 263 V HA 0.071 4.191 4.120 -0.001 0.000 0.246 263 V C -0.017 175.874 176.094 -0.337 0.000 1.363 263 V CA -0.367 61.755 62.300 -0.297 0.000 1.162 263 V CB 0.486 32.069 31.823 -0.401 0.000 0.947 263 V HN 0.195 nan 8.190 nan 0.000 0.454 264 W N 2.026 123.304 121.300 -0.035 0.000 2.376 264 W HA 0.513 5.172 4.660 -0.002 0.000 0.312 264 W C 0.191 176.694 176.519 -0.026 0.000 1.060 264 W CA -0.843 56.495 57.345 -0.011 0.000 1.221 264 W CB 1.286 30.755 29.460 0.014 0.000 1.281 264 W HN 0.020 nan 8.180 nan 0.000 0.456 272 P HA 0.277 nan 4.420 nan 0.000 0.271 272 P C -2.539 174.781 177.300 0.033 0.000 1.233 272 P CA -0.801 62.197 63.100 -0.169 0.000 0.789 272 P CB -0.398 31.066 31.700 -0.394 0.000 0.951 273 P HA -0.123 nan 4.420 nan 0.000 0.263 273 P C -0.603 176.837 177.300 0.233 0.000 1.168 273 P CA 0.203 63.387 63.100 0.139 0.000 0.759 273 P CB 0.089 31.847 31.700 0.097 0.000 0.782 274 Y N 3.541 123.919 120.300 0.130 0.000 2.610 274 Y HA -0.042 4.507 4.550 -0.001 0.000 0.332 274 Y C 1.289 177.251 175.900 0.103 0.000 1.201 274 Y CA 0.783 58.965 58.100 0.136 0.000 1.465 274 Y CB 0.563 39.068 38.460 0.075 0.000 1.283 274 Y HN 0.253 nan 8.280 nan 0.000 0.563 275 K N 3.839 123.844 120.400 -0.657 0.000 2.354 275 K HA 0.164 4.483 4.320 -0.001 0.000 0.210 275 K C -0.571 175.576 176.600 -0.755 0.000 1.184 275 K CA 0.877 56.861 56.287 -0.505 0.000 0.880 275 K CB 0.250 32.593 32.500 -0.261 0.000 1.328 275 K HN 0.894 nan 8.250 nan 0.000 0.466 276 E N -0.565 119.091 120.200 -0.907 0.000 2.409 276 E HA 0.124 4.474 4.350 -0.001 0.000 0.280 276 E C 0.706 177.135 176.600 -0.284 0.000 1.079 276 E CA -0.356 55.739 56.400 -0.507 0.000 0.840 276 E CB 0.679 30.239 29.700 -0.234 0.000 1.309 276 E HN -0.033 nan 8.360 nan 0.000 0.447 277 I N -0.297 120.282 120.570 0.016 0.000 2.264 277 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 277 I C 1.647 177.771 176.117 0.012 0.000 1.111 277 I CA 2.006 63.394 61.300 0.146 0.000 1.382 277 I CB -0.133 37.992 38.000 0.209 0.000 1.060 277 I HN 0.426 nan 8.210 nan 0.000 0.418 278 S N 0.911 116.523 115.700 -0.147 0.000 2.368 278 S HA -0.072 4.397 4.470 -0.001 0.000 0.224 278 S C 2.017 176.166 174.600 -0.752 0.000 1.029 278 S CA 1.472 59.477 58.200 -0.325 0.000 0.988 278 S CB -0.396 62.679 63.200 -0.207 0.000 0.838 278 S HN 0.420 nan 8.310 nan 0.000 0.462 279 V N 1.557 120.985 119.914 -0.810 0.000 2.343 279 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 279 V C 2.244 177.886 176.094 -0.753 0.000 1.051 279 V CA 2.293 64.033 62.300 -0.933 0.000 1.036 279 V CB -0.829 30.575 31.823 -0.698 0.000 0.654 279 V HN 0.556 nan 8.190 nan 0.000 0.451 280 H N 0.242 119.035 119.070 -0.461 0.000 2.290 280 H HA -0.167 4.388 4.556 -0.001 0.000 0.298 280 H C 2.075 177.347 175.328 -0.093 0.000 1.087 280 H CA 2.433 58.383 56.048 -0.162 0.000 1.291 280 H CB -0.336 29.502 29.762 0.126 0.000 1.369 280 H HN 0.165 nan 8.280 nan 0.000 0.492 281 V N 0.323 120.169 119.914 -0.114 0.000 2.332 281 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 281 V C 2.338 178.391 176.094 -0.068 0.000 1.055 281 V CA 1.960 64.222 62.300 -0.064 0.000 1.038 281 V CB -0.944 30.919 31.823 0.067 0.000 0.651 281 V HN 0.421 nan 8.190 nan 0.000 0.450 282 F N -0.059 119.709 119.950 -0.304 0.000 2.171 282 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 282 F C 2.234 178.013 175.800 -0.035 0.000 1.090 282 F CA 1.440 59.332 58.000 -0.181 0.000 1.293 282 F CB -0.351 38.435 39.000 -0.357 0.000 1.013 282 F HN 0.170 nan 8.300 nan 0.000 0.486 283 Y N 0.245 120.442 120.300 -0.171 0.000 2.293 283 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 283 Y C 2.524 178.257 175.900 -0.279 0.000 1.137 283 Y CA 0.908 58.869 58.100 -0.231 0.000 1.202 283 Y CB -0.877 37.475 38.460 -0.181 0.000 0.990 283 Y HN -0.025 nan 8.280 nan 0.000 0.537 284 R N -1.023 119.370 120.500 -0.179 0.000 2.115 284 R HA -0.092 4.248 4.340 -0.001 0.000 0.226 284 R C 2.289 178.558 176.300 -0.051 0.000 1.100 284 R CA 1.010 56.990 56.100 -0.200 0.000 0.980 284 R CB -1.273 28.836 30.300 -0.319 0.000 0.875 284 R HN 0.347 nan 8.270 nan 0.000 0.445 285 C N 0.947 120.222 119.300 -0.042 0.000 2.413 285 C HA -0.109 4.351 4.460 -0.001 0.000 0.276 285 C C 2.705 177.659 174.990 -0.059 0.000 1.236 285 C CA 0.727 59.740 59.018 -0.007 0.000 1.735 285 C CB -0.806 26.942 27.740 0.012 0.000 2.031 285 C HN 0.520 nan 8.230 nan 0.000 0.474 286 Q N -0.592 119.105 119.800 -0.172 0.000 2.061 286 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 286 Q C 2.428 178.371 176.000 -0.094 0.000 0.984 286 Q CA 1.978 57.698 55.803 -0.138 0.000 0.846 286 Q CB -0.407 28.238 28.738 -0.155 0.000 0.902 286 Q HN 0.735 nan 8.270 nan 0.000 0.421 287 C N 0.283 119.540 119.300 -0.071 0.000 2.385 287 C HA -0.196 4.264 4.460 -0.001 0.000 0.275 287 C C 2.848 177.824 174.990 -0.022 0.000 1.207 287 C CA 1.492 60.481 59.018 -0.048 0.000 1.760 287 C CB -1.224 26.498 27.740 -0.030 0.000 2.051 287 C HN 0.605 nan 8.230 nan 0.000 0.467 288 T N 0.774 115.340 114.554 0.019 0.000 2.674 288 T HA -0.194 4.155 4.350 -0.001 0.000 0.265 288 T C 1.886 176.579 174.700 -0.011 0.000 1.039 288 T CA 2.472 64.599 62.100 0.043 0.000 1.150 288 T CB -0.730 68.189 68.868 0.084 0.000 0.864 288 T HN 0.842 nan 8.240 nan 0.000 0.427 289 T N 0.670 115.207 114.554 -0.029 0.000 2.857 289 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 289 T C 2.080 176.697 174.700 -0.138 0.000 1.048 289 T CA 0.860 62.915 62.100 -0.074 0.000 1.139 289 T CB -0.888 67.976 68.868 -0.007 0.000 0.874 289 T HN 0.191 nan 8.240 nan 0.000 0.455 290 V N 2.063 121.882 119.914 -0.158 0.000 2.358 290 V HA -0.115 4.005 4.120 -0.001 0.000 0.246 290 V C 2.862 178.861 176.094 -0.159 0.000 1.047 290 V CA 2.192 64.352 62.300 -0.233 0.000 1.035 290 V CB -0.863 30.684 31.823 -0.461 0.000 0.658 290 V HN 0.512 nan 8.190 nan 0.000 0.452 291 E N 0.844 120.981 120.200 -0.105 0.000 2.085 291 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 291 E C 2.114 178.677 176.600 -0.061 0.000 0.994 291 E CA 2.351 58.715 56.400 -0.061 0.000 0.801 291 E CB -0.584 29.107 29.700 -0.016 0.000 0.743 291 E HN 0.607 nan 8.360 nan 0.000 0.453 292 T N -0.138 114.379 114.554 -0.062 0.000 2.821 292 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 292 T C 1.921 176.574 174.700 -0.077 0.000 1.046 292 T CA 1.185 63.257 62.100 -0.047 0.000 1.139 292 T CB -0.319 68.512 68.868 -0.062 0.000 0.871 292 T HN 0.023 nan 8.240 nan 0.000 0.454 293 V N 1.718 121.550 119.914 -0.136 0.000 2.332 293 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 293 V C 2.684 178.715 176.094 -0.104 0.000 1.055 293 V CA 1.575 63.789 62.300 -0.144 0.000 1.038 293 V CB -0.590 31.124 31.823 -0.181 0.000 0.651 293 V HN 0.416 nan 8.190 nan 0.000 0.450 294 R N -0.089 120.353 120.500 -0.097 0.000 2.083 294 R HA -0.193 4.146 4.340 -0.001 0.000 0.237 294 R C 2.304 178.531 176.300 -0.121 0.000 1.137 294 R CA 1.878 57.925 56.100 -0.090 0.000 0.951 294 R CB -0.353 29.901 30.300 -0.076 0.000 0.851 294 R HN 0.649 nan 8.270 nan 0.000 0.434 295 E N 0.620 120.735 120.200 -0.142 0.000 2.072 295 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 295 E C 2.169 178.551 176.600 -0.363 0.000 0.985 295 E CA 0.830 57.061 56.400 -0.282 0.000 0.801 295 E CB -0.104 29.447 29.700 -0.247 0.000 0.750 295 E HN 0.274 nan 8.360 nan 0.000 0.452 296 L N 0.859 122.013 121.223 -0.115 0.000 2.083 296 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 296 L C 2.543 179.375 176.870 -0.063 0.000 1.083 296 L CA 1.127 55.983 54.840 0.026 0.000 0.752 296 L CB -0.474 41.629 42.059 0.074 0.000 0.899 296 L HN 0.153 nan 8.230 nan 0.000 0.433 297 T N -1.087 113.401 114.554 -0.109 0.000 2.746 297 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 297 T C 1.781 176.389 174.700 -0.154 0.000 1.039 297 T CA 1.108 63.137 62.100 -0.118 0.000 1.142 297 T CB -0.076 68.756 68.868 -0.059 0.000 0.866 297 T HN 0.276 nan 8.240 nan 0.000 0.444 298 E N 0.784 120.892 120.200 -0.154 0.000 2.072 298 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 298 E C 1.877 178.379 176.600 -0.164 0.000 0.985 298 E CA 0.614 56.922 56.400 -0.152 0.000 0.801 298 E CB -0.591 29.010 29.700 -0.164 0.000 0.750 298 E HN 0.507 nan 8.360 nan 0.000 0.452 299 F N 2.049 121.767 119.950 -0.386 0.000 2.065 299 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 299 F C 2.238 177.886 175.800 -0.254 0.000 1.112 299 F CA 1.798 59.600 58.000 -0.329 0.000 1.212 299 F CB -0.620 38.150 39.000 -0.383 0.000 0.975 299 F HN -0.009 nan 8.300 nan 0.000 0.476 300 A N 0.325 122.780 122.820 -0.609 0.000 1.933 300 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 300 A C 2.240 179.367 177.584 -0.761 0.000 1.175 300 A CA 1.733 53.127 52.037 -1.073 0.000 0.628 300 A CB -0.719 17.313 19.000 -1.614 0.000 0.814 300 A HN 0.504 nan 8.150 nan 0.000 0.444 301 K N 0.064 120.246 120.400 -0.364 0.000 2.283 301 K HA -0.002 4.317 4.320 -0.001 0.000 0.202 301 K C 1.562 178.145 176.600 -0.029 0.000 1.048 301 K CA 1.163 57.433 56.287 -0.028 0.000 0.948 301 K CB -0.064 32.445 32.500 0.014 0.000 0.742 301 K HN 0.386 nan 8.250 nan 0.000 0.458 302 S N 0.754 116.387 115.700 -0.112 0.000 2.593 302 S HA 0.144 4.613 4.470 -0.001 0.000 0.217 302 S C 0.617 175.254 174.600 0.062 0.000 0.966 302 S CA 0.110 58.294 58.200 -0.027 0.000 0.914 302 S CB 0.087 63.259 63.200 -0.046 0.000 0.776 302 S HN 0.157 nan 8.310 nan 0.000 0.523 303 I N 2.770 123.296 120.570 -0.073 0.000 2.312 303 I HA 0.190 4.360 4.170 -0.001 0.000 0.291 303 I C -1.859 174.265 176.117 0.013 0.000 1.031 303 I CA -2.277 58.991 61.300 -0.052 0.000 1.293 303 I CB 1.601 39.497 38.000 -0.174 0.000 1.403 303 I HN -0.079 nan 8.210 nan 0.000 0.484 304 P HA -0.169 nan 4.420 nan 0.000 0.216 304 P C 1.544 178.856 177.300 0.020 0.000 1.150 304 P CA 1.160 64.247 63.100 -0.021 0.000 0.837 304 P CB 0.149 31.796 31.700 -0.089 0.000 0.786 305 S N -1.589 114.142 115.700 0.051 0.000 2.402 305 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 305 S C 1.892 176.539 174.600 0.079 0.000 1.021 305 S CA 0.690 58.932 58.200 0.071 0.000 0.974 305 S CB -1.725 61.555 63.200 0.133 0.000 0.800 305 S HN 0.064 nan 8.310 nan 0.000 0.484 306 F N 2.443 122.370 119.950 -0.038 0.000 2.113 306 F HA 0.054 4.581 4.527 -0.001 0.000 0.297 306 F C 2.576 178.347 175.800 -0.048 0.000 1.103 306 F CA 1.440 59.413 58.000 -0.045 0.000 1.248 306 F CB -0.624 38.331 39.000 -0.075 0.000 0.999 306 F HN 0.174 nan 8.300 nan 0.000 0.475 307 S N -0.502 115.302 115.700 0.173 0.000 2.469 307 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 307 S C 1.928 176.489 174.600 -0.064 0.000 0.998 307 S CA 1.170 59.412 58.200 0.070 0.000 0.957 307 S CB -0.514 62.738 63.200 0.088 0.000 0.764 307 S HN 0.567 nan 8.310 nan 0.000 0.514 308 S N 0.467 116.110 115.700 -0.094 0.000 2.558 308 S HA 0.270 4.740 4.470 -0.001 0.000 0.217 308 S C 0.541 174.993 174.600 -0.245 0.000 0.975 308 S CA -0.230 57.877 58.200 -0.153 0.000 0.912 308 S CB -0.330 62.799 63.200 -0.118 0.000 0.776 308 S HN 0.299 nan 8.310 nan 0.000 0.526 309 L N 1.708 122.781 121.223 -0.250 0.000 2.467 309 L HA 0.272 4.611 4.340 -0.001 0.000 0.270 309 L C 0.289 177.011 176.870 -0.248 0.000 1.205 309 L CA -0.641 54.042 54.840 -0.261 0.000 0.828 309 L CB 0.015 41.895 42.059 -0.300 0.000 1.101 309 L HN 0.149 nan 8.230 nan 0.000 0.479 310 F N 1.158 121.037 119.950 -0.118 0.000 2.545 310 F HA -0.060 4.466 4.527 -0.001 0.000 0.348 310 F C 1.078 176.810 175.800 -0.114 0.000 1.163 310 F CA 0.076 58.022 58.000 -0.091 0.000 1.331 310 F CB 0.275 39.237 39.000 -0.064 0.000 1.138 310 F HN 0.322 nan 8.300 nan 0.000 0.602 311 L N 2.895 124.204 121.223 0.143 0.000 2.131 311 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 311 L C 2.018 178.907 176.870 0.031 0.000 1.092 311 L CA 2.024 56.890 54.840 0.044 0.000 0.759 311 L CB -0.988 41.105 42.059 0.057 0.000 0.903 311 L HN 0.781 nan 8.230 nan 0.000 0.435 312 N N -2.253 116.478 118.700 0.052 0.000 2.223 312 N HA -0.213 4.527 4.740 -0.001 0.000 0.185 312 N C 1.352 176.875 175.510 0.021 0.000 1.016 312 N CA 1.300 54.366 53.050 0.026 0.000 0.863 312 N CB -0.354 38.135 38.487 0.003 0.000 0.983 312 N HN 0.230 nan 8.380 nan 0.000 0.429 313 D N 0.414 120.823 120.400 0.015 0.000 2.149 313 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 313 D C 2.063 178.307 176.300 -0.094 0.000 0.972 313 D CA 0.733 54.722 54.000 -0.019 0.000 0.835 313 D CB -0.137 40.654 40.800 -0.014 0.000 0.966 313 D HN 0.434 nan 8.370 nan 0.000 0.476 314 Q N 0.091 119.773 119.800 -0.197 0.000 2.030 314 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 314 Q C 2.318 178.351 176.000 0.055 0.000 0.986 314 Q CA 1.070 56.693 55.803 -0.299 0.000 0.843 314 Q CB -0.119 28.429 28.738 -0.316 0.000 0.904 314 Q HN 0.153 nan 8.270 nan 0.000 0.420 315 V N 0.636 120.581 119.914 0.052 0.000 2.407 315 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 315 V C 2.198 178.338 176.094 0.076 0.000 1.055 315 V CA 2.144 64.486 62.300 0.070 0.000 1.049 315 V CB -0.742 31.105 31.823 0.040 0.000 0.662 315 V HN 0.458 nan 8.190 nan 0.000 0.455 316 T N 0.097 114.708 114.554 0.095 0.000 2.746 316 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 316 T C 1.847 176.691 174.700 0.240 0.000 1.039 316 T CA 1.201 63.411 62.100 0.183 0.000 1.142 316 T CB -0.251 68.716 68.868 0.164 0.000 0.866 316 T HN 0.144 nan 8.240 nan 0.000 0.444 317 L N 0.605 121.934 121.223 0.176 0.000 2.017 317 L HA 0.079 4.418 4.340 -0.001 0.000 0.208 317 L C 2.265 179.258 176.870 0.204 0.000 1.073 317 L CA 1.463 56.429 54.840 0.211 0.000 0.745 317 L CB -1.024 41.185 42.059 0.251 0.000 0.894 317 L HN 0.274 nan 8.230 nan 0.000 0.432 318 L N -0.943 120.394 121.223 0.189 0.000 2.044 318 L HA -0.220 4.120 4.340 -0.001 0.000 0.205 318 L C 2.538 179.408 176.870 -0.001 0.000 1.075 318 L CA 1.223 56.119 54.840 0.094 0.000 0.747 318 L CB -0.553 41.563 42.059 0.095 0.000 0.903 318 L HN 0.242 nan 8.230 nan 0.000 0.435 319 K N -0.018 120.358 120.400 -0.041 0.000 2.052 319 K HA -0.276 4.044 4.320 -0.001 0.000 0.215 319 K C 1.892 178.323 176.600 -0.283 0.000 1.053 319 K CA 2.267 58.420 56.287 -0.223 0.000 0.934 319 K CB -0.307 31.982 32.500 -0.352 0.000 0.717 319 K HN 0.213 nan 8.250 nan 0.000 0.450 320 Y N -1.387 118.916 120.300 0.004 0.000 2.482 320 Y HA 0.213 4.762 4.550 -0.000 0.000 0.270 320 Y C 2.030 177.931 175.900 0.002 0.000 1.152 320 Y CA 0.579 58.683 58.100 0.005 0.000 1.292 320 Y CB 0.858 39.326 38.460 0.013 0.000 1.070 320 Y HN 0.272 nan 8.280 nan 0.000 0.528 321 G N -1.010 107.855 108.800 0.109 0.000 2.848 321 G HA2 0.014 3.974 3.960 -0.001 0.000 0.213 321 G HA3 0.014 3.974 3.960 -0.001 0.000 0.213 321 G C 1.509 176.386 174.900 -0.039 0.000 1.101 321 G CA 0.644 45.771 45.100 0.046 0.000 0.778 321 G HN 0.234 nan 8.290 nan 0.000 0.536 322 V N -1.030 118.832 119.914 -0.087 0.000 2.343 322 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 322 V C 2.257 178.127 176.094 -0.373 0.000 1.051 322 V CA 2.277 64.451 62.300 -0.211 0.000 1.036 322 V CB -1.202 30.455 31.823 -0.276 0.000 0.654 322 V HN 0.334 nan 8.190 nan 0.000 0.451 323 H N 0.714 119.589 119.070 -0.325 0.000 2.395 323 H HA 0.009 4.564 4.556 -0.001 0.000 0.299 323 H C 2.403 177.314 175.328 -0.696 0.000 1.070 323 H CA 1.814 57.486 56.048 -0.626 0.000 1.356 323 H CB -0.122 29.328 29.762 -0.520 0.000 1.401 323 H HN 0.547 nan 8.280 nan 0.000 0.524 324 E N 0.385 120.453 120.200 -0.221 0.000 2.058 324 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 324 E C 2.441 178.920 176.600 -0.201 0.000 0.997 324 E CA 0.955 57.260 56.400 -0.159 0.000 0.801 324 E CB -0.151 29.499 29.700 -0.083 0.000 0.746 324 E HN 0.525 nan 8.360 nan 0.000 0.450 325 A N 1.171 123.878 122.820 -0.187 0.000 1.902 325 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 325 A C 2.196 179.668 177.584 -0.187 0.000 1.181 325 A CA 1.105 53.058 52.037 -0.140 0.000 0.623 325 A CB -0.620 18.337 19.000 -0.072 0.000 0.818 325 A HN 0.141 nan 8.150 nan 0.000 0.443 326 I N -1.328 119.048 120.570 -0.323 0.000 2.127 326 I HA -0.273 3.896 4.170 -0.001 0.000 0.241 326 I C 2.173 178.181 176.117 -0.183 0.000 1.075 326 I CA 1.458 62.559 61.300 -0.333 0.000 1.334 326 I CB -0.435 37.236 38.000 -0.547 0.000 1.040 326 I HN 0.296 nan 8.210 nan 0.000 0.405 327 F N 0.889 120.730 119.950 -0.181 0.000 2.234 327 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 327 F C 2.555 178.187 175.800 -0.279 0.000 1.087 327 F CA 0.669 58.519 58.000 -0.250 0.000 1.340 327 F CB -1.496 37.293 39.000 -0.350 0.000 1.031 327 F HN 0.009 nan 8.300 nan 0.000 0.500 328 A N 0.042 122.791 122.820 -0.118 0.000 1.858 328 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 328 A C 2.297 179.882 177.584 0.001 0.000 1.190 328 A CA 1.694 53.644 52.037 -0.144 0.000 0.617 328 A CB -0.776 18.233 19.000 0.015 0.000 0.827 328 A HN 0.314 nan 8.150 nan 0.000 0.443 329 M N -0.531 119.066 119.600 -0.004 0.000 2.394 329 M HA 0.001 4.480 4.480 -0.001 0.000 0.264 329 M C 2.023 178.329 176.300 0.009 0.000 1.073 329 M CA 0.579 55.869 55.300 -0.017 0.000 1.111 329 M CB -0.196 32.308 32.600 -0.159 0.000 1.401 329 M HN 0.411 nan 8.290 nan 0.000 0.448 330 L N 0.514 121.752 121.223 0.025 0.000 2.127 330 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 330 L C 2.443 179.337 176.870 0.041 0.000 1.089 330 L CA 1.917 56.774 54.840 0.028 0.000 0.757 330 L CB -0.834 41.259 42.059 0.056 0.000 0.899 330 L HN 0.279 nan 8.230 nan 0.000 0.434 331 A N -1.111 121.780 122.820 0.119 0.000 2.024 331 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 331 A C 2.359 180.026 177.584 0.139 0.000 1.164 331 A CA 1.807 53.950 52.037 0.178 0.000 0.643 331 A CB -0.477 18.759 19.000 0.393 0.000 0.806 331 A HN 0.543 nan 8.150 nan 0.000 0.451 332 S N -0.442 115.329 115.700 0.119 0.000 2.423 332 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 332 S C 1.428 176.072 174.600 0.074 0.000 1.014 332 S CA 1.281 59.536 58.200 0.092 0.000 0.965 332 S CB -0.384 62.860 63.200 0.072 0.000 0.785 332 S HN 0.827 nan 8.310 nan 0.000 0.495 333 I N -1.710 118.898 120.570 0.063 0.000 3.927 333 I HA 0.422 4.592 4.170 -0.001 0.000 0.332 333 I C -0.435 175.739 176.117 0.094 0.000 1.485 333 I CA -0.304 61.041 61.300 0.076 0.000 1.131 333 I CB 0.402 38.436 38.000 0.056 0.000 1.092 333 I HN -0.134 nan 8.210 nan 0.000 0.410 334 V N 2.914 122.876 119.914 0.080 0.000 2.628 334 V HA 0.491 4.610 4.120 -0.001 0.000 0.306 334 V C -0.557 175.639 176.094 0.170 0.000 1.045 334 V CA -0.407 61.940 62.300 0.079 0.000 0.905 334 V CB 1.999 33.776 31.823 -0.077 0.000 0.997 334 V HN 0.662 nan 8.190 nan 0.000 0.436 335 N N 2.812 121.677 118.700 0.275 0.000 3.091 335 N HA 0.390 5.130 4.740 -0.001 0.000 0.329 335 N C 0.496 176.198 175.510 0.320 0.000 1.430 335 N CA -0.802 52.399 53.050 0.252 0.000 0.755 335 N CB 0.697 39.310 38.487 0.211 0.000 1.626 335 N HN 0.488 nan 8.380 nan 0.000 0.614 336 K N -1.503 119.035 120.400 0.230 0.000 2.283 336 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 336 K C -0.267 176.437 176.600 0.173 0.000 1.048 336 K CA 1.306 57.711 56.287 0.198 0.000 0.948 336 K CB -0.159 32.411 32.500 0.116 0.000 0.742 336 K HN 0.407 nan 8.250 nan 0.000 0.458 337 D N 0.724 121.266 120.400 0.237 0.000 2.354 337 D HA 0.122 4.762 4.640 -0.001 0.000 0.209 337 D C 0.899 177.367 176.300 0.280 0.000 1.015 337 D CA 0.923 55.067 54.000 0.239 0.000 0.867 337 D CB 1.006 41.970 40.800 0.275 0.000 0.933 337 D HN 0.466 nan 8.370 nan 0.000 0.520 338 G N 0.358 109.388 108.800 0.384 0.000 2.345 338 G HA2 0.350 4.309 3.960 -0.001 0.000 0.285 338 G HA3 0.350 4.309 3.960 -0.001 0.000 0.285 338 G C -2.006 172.986 174.900 0.153 0.000 1.297 338 G CA -0.560 44.614 45.100 0.123 0.000 0.875 338 G HN 0.174 nan 8.290 nan 0.000 0.506 339 L N -1.573 119.500 121.223 -0.250 0.000 2.424 339 L HA 0.891 5.230 4.340 -0.001 0.000 0.258 339 L C -0.771 176.073 176.870 -0.043 0.000 0.995 339 L CA -1.305 53.515 54.840 -0.034 0.000 0.821 339 L CB 1.833 43.862 42.059 -0.051 0.000 1.383 339 L HN 0.612 nan 8.230 nan 0.000 0.410 340 L N 3.230 124.553 121.223 0.167 0.000 2.426 340 L HA 0.560 4.900 4.340 -0.001 0.000 0.271 340 L C 0.147 177.075 176.870 0.097 0.000 1.169 340 L CA -0.386 54.566 54.840 0.187 0.000 0.836 340 L CB 1.332 43.492 42.059 0.168 0.000 1.112 340 L HN 0.649 nan 8.230 nan 0.000 0.465 341 V N 0.010 119.970 119.914 0.077 0.000 3.102 341 V HA 0.863 4.982 4.120 -0.001 0.000 0.312 341 V C 0.273 176.318 176.094 -0.081 0.000 1.135 341 V CA -0.627 61.706 62.300 0.056 0.000 1.022 341 V CB 1.497 33.413 31.823 0.155 0.000 1.056 341 V HN 1.021 nan 8.190 nan 0.000 0.436 342 A N 1.649 124.412 122.820 -0.095 0.000 2.667 342 A HA -0.180 4.139 4.320 -0.001 0.000 0.298 342 A C 0.854 178.333 177.584 -0.174 0.000 1.483 342 A CA 1.196 53.052 52.037 -0.303 0.000 0.738 342 A CB -2.618 15.779 19.000 -1.006 0.000 1.067 342 A HN 2.512 nan 8.150 nan 0.000 0.451 343 N N -2.256 116.408 118.700 -0.060 0.000 2.727 343 N HA -0.046 4.694 4.740 -0.001 0.000 0.249 343 N C 1.664 177.147 175.510 -0.045 0.000 1.048 343 N CA 2.949 55.975 53.050 -0.041 0.000 0.714 343 N CB -1.170 37.291 38.487 -0.043 0.000 0.959 343 N HN 2.504 nan 8.380 nan 0.000 0.544 344 G N -2.999 105.786 108.800 -0.025 0.000 2.199 344 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.254 344 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.254 344 G C 1.089 175.993 174.900 0.007 0.000 0.982 344 G CA 0.697 45.801 45.100 0.007 0.000 0.632 344 G HN 0.601 nan 8.290 nan 0.000 0.529 345 S N 0.045 115.712 115.700 -0.054 0.000 2.447 345 S HA 0.359 4.828 4.470 -0.001 0.000 0.233 345 S C 1.299 175.901 174.600 0.003 0.000 1.006 345 S CA 1.115 59.289 58.200 -0.042 0.000 0.957 345 S CB 0.222 63.336 63.200 -0.143 0.000 0.773 345 S HN 1.523 nan 8.310 nan 0.000 0.507 346 G N 0.107 108.894 108.800 -0.021 0.000 2.533 346 G HA2 0.633 4.592 3.960 -0.001 0.000 0.304 346 G HA3 0.633 4.592 3.960 -0.001 0.000 0.304 346 G C -1.760 173.256 174.900 0.194 0.000 1.263 346 G CA -0.679 44.473 45.100 0.087 0.000 0.964 346 G HN 0.155 nan 8.290 nan 0.000 0.479 347 F N 1.766 121.758 119.950 0.070 0.000 2.518 347 F HA 0.631 5.157 4.527 -0.001 0.000 0.323 347 F C -0.733 175.140 175.800 0.120 0.000 1.129 347 F CA -0.842 57.210 58.000 0.087 0.000 0.920 347 F CB 2.175 41.212 39.000 0.062 0.000 1.160 347 F HN 0.349 nan 8.300 nan 0.000 0.440 348 V N 4.423 124.118 119.914 -0.364 0.000 2.435 348 V HA 0.395 4.515 4.120 -0.001 0.000 0.290 348 V C 0.059 175.936 176.094 -0.361 0.000 1.030 348 V CA -0.706 61.496 62.300 -0.164 0.000 0.881 348 V CB 1.652 33.538 31.823 0.106 0.000 0.983 348 V HN 0.859 nan 8.190 nan 0.000 0.445 349 T N 1.640 116.143 114.554 -0.086 0.000 2.913 349 T HA 0.246 4.596 4.350 -0.001 0.000 0.297 349 T C 1.063 175.764 174.700 0.002 0.000 1.029 349 T CA -0.353 61.732 62.100 -0.025 0.000 1.104 349 T CB 1.101 70.060 68.868 0.153 0.000 0.964 349 T HN 0.656 nan 8.240 nan 0.000 0.532 350 R N 0.709 121.132 120.500 -0.129 0.000 2.096 350 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 350 R C 2.048 178.230 176.300 -0.197 0.000 1.127 350 R CA 1.508 57.365 56.100 -0.404 0.000 0.968 350 R CB -0.227 29.647 30.300 -0.710 0.000 0.861 350 R HN 0.784 nan 8.270 nan 0.000 0.440 351 E N -0.072 120.095 120.200 -0.055 0.000 2.077 351 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 351 E C 1.467 178.110 176.600 0.072 0.000 0.989 351 E CA 1.194 57.599 56.400 0.007 0.000 0.800 351 E CB -0.388 29.345 29.700 0.055 0.000 0.746 351 E HN 0.334 nan 8.360 nan 0.000 0.452 352 F N 0.227 120.180 119.950 0.006 0.000 2.126 352 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 352 F C 1.670 177.488 175.800 0.031 0.000 1.096 352 F CA 1.010 59.029 58.000 0.032 0.000 1.255 352 F CB -0.280 38.752 39.000 0.053 0.000 0.997 352 F HN 0.065 nan 8.300 nan 0.000 0.479 353 L N 0.551 121.708 121.223 -0.109 0.000 2.141 353 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 353 L C 2.481 179.263 176.870 -0.147 0.000 1.094 353 L CA 1.484 56.230 54.840 -0.157 0.000 0.763 353 L CB -1.307 40.771 42.059 0.032 0.000 0.908 353 L HN 0.127 nan 8.230 nan 0.000 0.437 354 R N -0.837 119.590 120.500 -0.122 0.000 2.189 354 R HA -0.096 4.244 4.340 -0.001 0.000 0.223 354 R C 2.270 178.513 176.300 -0.094 0.000 1.092 354 R CA 1.257 57.301 56.100 -0.094 0.000 0.989 354 R CB -0.216 30.032 30.300 -0.085 0.000 0.876 354 R HN 0.501 nan 8.270 nan 0.000 0.457 355 S N 0.054 115.673 115.700 -0.135 0.000 2.527 355 S HA 0.065 4.534 4.470 -0.001 0.000 0.222 355 S C 0.952 175.467 174.600 -0.141 0.000 0.985 355 S CA -0.144 57.988 58.200 -0.114 0.000 0.921 355 S CB -0.120 63.032 63.200 -0.080 0.000 0.772 355 S HN 0.063 nan 8.310 nan 0.000 0.529 356 L N 1.533 122.637 121.223 -0.199 0.000 2.474 356 L HA 0.297 4.636 4.340 -0.001 0.000 0.259 356 L C 1.370 178.220 176.870 -0.034 0.000 1.232 356 L CA -0.716 54.040 54.840 -0.140 0.000 0.821 356 L CB 0.157 42.130 42.059 -0.143 0.000 1.108 356 L HN 0.147 nan 8.230 nan 0.000 0.495 357 R N 0.910 121.425 120.500 0.026 0.000 2.623 357 R HA -0.034 4.306 4.340 -0.001 0.000 0.271 357 R C 1.176 177.500 176.300 0.040 0.000 1.043 357 R CA 0.138 56.270 56.100 0.053 0.000 1.083 357 R CB 0.541 30.915 30.300 0.123 0.000 0.974 357 R HN 0.589 nan 8.270 nan 0.000 0.436 358 K N 3.476 123.853 120.400 -0.040 0.000 2.023 358 K HA -0.226 4.093 4.320 -0.001 0.000 0.227 358 K C -0.837 175.650 176.600 -0.188 0.000 1.054 358 K CA 2.419 58.646 56.287 -0.099 0.000 0.977 358 K CB -0.964 31.471 32.500 -0.108 0.000 0.733 358 K HN 0.535 nan 8.250 nan 0.000 0.451 359 P HA -0.155 nan 4.420 nan 0.000 0.219 359 P C 1.318 178.301 177.300 -0.528 0.000 1.146 359 P CA 1.573 64.351 63.100 -0.536 0.000 0.808 359 P CB -0.164 31.036 31.700 -0.832 0.000 0.779 360 F N 1.399 121.247 119.950 -0.170 0.000 2.187 360 F HA -0.098 4.428 4.527 -0.001 0.000 0.295 360 F C 2.785 178.557 175.800 -0.047 0.000 1.091 360 F CA 1.583 59.508 58.000 -0.124 0.000 1.308 360 F CB -1.761 37.157 39.000 -0.137 0.000 1.030 360 F HN -0.029 nan 8.300 nan 0.000 0.487 361 S N -0.042 115.708 115.700 0.084 0.000 2.370 361 S HA -0.212 4.257 4.470 -0.001 0.000 0.226 361 S C 1.598 176.211 174.600 0.023 0.000 1.033 361 S CA 1.632 59.850 58.200 0.030 0.000 1.011 361 S CB -0.747 62.443 63.200 -0.018 0.000 0.852 361 S HN 0.282 nan 8.310 nan 0.000 0.457 362 D N 2.393 122.782 120.400 -0.019 0.000 2.178 362 D HA -0.015 4.625 4.640 -0.001 0.000 0.201 362 D C 1.920 178.222 176.300 0.003 0.000 0.980 362 D CA 1.261 55.245 54.000 -0.026 0.000 0.842 362 D CB -0.530 40.226 40.800 -0.074 0.000 0.948 362 D HN 0.691 nan 8.370 nan 0.000 0.472 363 I N -0.978 119.606 120.570 0.023 0.000 2.394 363 I HA -0.120 4.049 4.170 -0.001 0.000 0.251 363 I C 2.114 178.306 176.117 0.124 0.000 1.136 363 I CA 0.887 62.239 61.300 0.087 0.000 1.425 363 I CB -0.351 37.751 38.000 0.169 0.000 1.079 363 I HN -0.095 nan 8.210 nan 0.000 0.425 364 I N 0.778 121.434 120.570 0.143 0.000 2.339 364 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 364 I C 2.650 178.897 176.117 0.217 0.000 1.096 364 I CA 0.853 62.261 61.300 0.180 0.000 1.408 364 I CB -0.290 37.852 38.000 0.237 0.000 1.092 364 I HN 0.132 nan 8.210 nan 0.000 0.423 365 E N 2.015 122.319 120.200 0.174 0.000 2.070 365 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 365 E C -0.718 175.989 176.600 0.178 0.000 1.004 365 E CA 1.977 58.483 56.400 0.176 0.000 0.805 365 E CB -1.276 28.459 29.700 0.059 0.000 0.744 365 E HN 0.272 nan 8.360 nan 0.000 0.451 366 P HA -0.086 nan 4.420 nan 0.000 0.222 366 P C 0.611 177.945 177.300 0.058 0.000 1.147 366 P CA 1.350 64.490 63.100 0.067 0.000 0.790 366 P CB 0.088 31.797 31.700 0.015 0.000 0.780 367 K N -1.273 119.122 120.400 -0.008 0.000 2.103 367 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 367 K C 1.725 178.344 176.600 0.032 0.000 1.052 367 K CA 1.132 57.361 56.287 -0.097 0.000 0.945 367 K CB -1.094 31.238 32.500 -0.279 0.000 0.722 367 K HN 0.074 nan 8.250 nan 0.000 0.443 368 F N 1.647 121.628 119.950 0.051 0.000 2.095 368 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 368 F C 2.060 177.912 175.800 0.086 0.000 1.104 368 F CA 1.554 59.599 58.000 0.075 0.000 1.232 368 F CB -0.262 38.770 39.000 0.053 0.000 0.987 368 F HN 0.115 nan 8.300 nan 0.000 0.475 369 E N -0.583 119.780 120.200 0.272 0.000 2.058 369 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 369 E C 2.063 178.754 176.600 0.153 0.000 0.997 369 E CA 1.643 58.147 56.400 0.175 0.000 0.801 369 E CB -0.504 29.275 29.700 0.133 0.000 0.746 369 E HN 0.423 nan 8.360 nan 0.000 0.450 370 F N 1.443 121.424 119.950 0.050 0.000 2.102 370 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 370 F C 2.215 178.065 175.800 0.082 0.000 1.105 370 F CA 1.547 59.571 58.000 0.041 0.000 1.239 370 F CB -0.331 38.659 39.000 -0.018 0.000 0.991 370 F HN -0.042 nan 8.300 nan 0.000 0.474 371 A N 0.456 123.402 122.820 0.210 0.000 1.877 371 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 371 A C 2.356 179.986 177.584 0.076 0.000 1.186 371 A CA 2.606 54.743 52.037 0.168 0.000 0.620 371 A CB -1.695 17.380 19.000 0.124 0.000 0.822 371 A HN 0.486 nan 8.150 nan 0.000 0.443 372 V N -1.160 118.804 119.914 0.083 0.000 2.231 372 V HA -0.358 3.761 4.120 -0.001 0.000 0.248 372 V C 2.089 178.177 176.094 -0.010 0.000 1.054 372 V CA 2.509 64.846 62.300 0.062 0.000 1.015 372 V CB -1.323 30.557 31.823 0.096 0.000 0.638 372 V HN 0.560 nan 8.190 nan 0.000 0.444 373 K N -0.254 120.110 120.400 -0.059 0.000 2.063 373 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 373 K C 2.066 178.570 176.600 -0.159 0.000 1.048 373 K CA 2.027 58.247 56.287 -0.113 0.000 0.928 373 K CB -0.534 31.888 32.500 -0.131 0.000 0.713 373 K HN 0.506 nan 8.250 nan 0.000 0.442 374 F N 2.877 122.566 119.950 -0.435 0.000 2.126 374 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 374 F C 1.739 177.407 175.800 -0.220 0.000 1.096 374 F CA 1.440 59.191 58.000 -0.416 0.000 1.255 374 F CB -0.227 38.459 39.000 -0.524 0.000 0.997 374 F HN 0.030 nan 8.300 nan 0.000 0.479 375 N N 0.530 119.166 118.700 -0.106 0.000 2.381 375 N HA -0.095 4.645 4.740 -0.001 0.000 0.182 375 N C 1.868 177.281 175.510 -0.162 0.000 1.025 375 N CA 1.082 54.053 53.050 -0.131 0.000 0.888 375 N CB -0.645 37.837 38.487 -0.009 0.000 0.965 375 N HN 0.376 nan 8.380 nan 0.000 0.438 376 A N 0.523 123.255 122.820 -0.147 0.000 2.125 376 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 376 A C 2.097 179.575 177.584 -0.178 0.000 1.156 376 A CA 0.620 52.580 52.037 -0.129 0.000 0.671 376 A CB -0.483 18.459 19.000 -0.096 0.000 0.794 376 A HN 0.237 nan 8.150 nan 0.000 0.459 377 L N -1.235 119.815 121.223 -0.288 0.000 2.395 377 L HA -0.023 4.316 4.340 -0.001 0.000 0.218 377 L C 0.316 177.005 176.870 -0.303 0.000 1.130 377 L CA 0.566 55.205 54.840 -0.334 0.000 0.826 377 L CB -0.538 41.223 42.059 -0.497 0.000 0.941 377 L HN 0.475 nan 8.230 nan 0.000 0.451 378 E N 0.639 120.686 120.200 -0.256 0.000 2.389 378 E HA -0.206 4.144 4.350 -0.001 0.000 0.243 378 E C -0.225 176.304 176.600 -0.118 0.000 1.154 378 E CA -0.018 56.295 56.400 -0.145 0.000 0.723 378 E CB -1.777 27.889 29.700 -0.056 0.000 1.261 378 E HN 0.442 nan 8.360 nan 0.000 0.390 379 L N 1.141 122.207 121.223 -0.262 0.000 2.467 379 L HA 0.110 4.450 4.340 -0.001 0.000 0.270 379 L C 1.078 177.920 176.870 -0.047 0.000 1.205 379 L CA 0.238 54.967 54.840 -0.185 0.000 0.828 379 L CB 0.104 41.965 42.059 -0.331 0.000 1.101 379 L HN 0.167 nan 8.230 nan 0.000 0.479 380 D N -0.910 119.505 120.400 0.024 0.000 2.494 380 D HA 0.118 4.758 4.640 -0.001 0.000 0.259 380 D C 0.326 176.590 176.300 -0.061 0.000 1.109 380 D CA -0.659 53.338 54.000 -0.006 0.000 1.040 380 D CB 0.621 41.416 40.800 -0.008 0.000 1.175 380 D HN 0.354 nan 8.370 nan 0.000 0.584 381 D N -0.744 119.624 120.400 -0.054 0.000 2.182 381 D HA -0.169 4.471 4.640 -0.001 0.000 0.201 381 D C 1.888 177.899 176.300 -0.482 0.000 0.986 381 D CA 1.840 55.752 54.000 -0.147 0.000 0.847 381 D CB -0.090 40.813 40.800 0.172 0.000 0.942 381 D HN 0.489 nan 8.370 nan 0.000 0.467 382 S N 0.697 116.052 115.700 -0.575 0.000 2.387 382 S HA -0.125 4.344 4.470 -0.001 0.000 0.226 382 S C 1.516 175.833 174.600 -0.472 0.000 1.026 382 S CA 0.762 58.393 58.200 -0.948 0.000 0.972 382 S CB 0.017 62.700 63.200 -0.861 0.000 0.814 382 S HN 0.027 nan 8.310 nan 0.000 0.477 383 D N 2.180 122.502 120.400 -0.131 0.000 2.097 383 D HA 0.004 4.644 4.640 -0.001 0.000 0.197 383 D C 2.044 178.330 176.300 -0.023 0.000 0.984 383 D CA 1.063 55.078 54.000 0.026 0.000 0.826 383 D CB -0.504 40.344 40.800 0.081 0.000 0.973 383 D HN 0.376 nan 8.370 nan 0.000 0.460 384 L N 0.898 122.056 121.223 -0.108 0.000 2.131 384 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 384 L C 2.578 179.402 176.870 -0.076 0.000 1.092 384 L CA 0.931 55.757 54.840 -0.023 0.000 0.759 384 L CB -0.420 41.615 42.059 -0.041 0.000 0.903 384 L HN -0.031 nan 8.230 nan 0.000 0.435 385 A N 0.261 122.846 122.820 -0.391 0.000 1.908 385 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 385 A C 2.233 179.921 177.584 0.173 0.000 1.181 385 A CA 1.654 53.593 52.037 -0.164 0.000 0.627 385 A CB -0.667 18.238 19.000 -0.158 0.000 0.818 385 A HN 0.386 nan 8.150 nan 0.000 0.445 386 L N -2.588 118.684 121.223 0.081 0.000 2.179 386 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 386 L C 2.421 179.438 176.870 0.246 0.000 1.096 386 L CA 0.967 55.899 54.840 0.153 0.000 0.779 386 L CB -0.438 41.674 42.059 0.089 0.000 0.922 386 L HN 0.458 nan 8.230 nan 0.000 0.443 387 F N 0.829 120.849 119.950 0.116 0.000 2.102 387 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 387 F C 2.343 178.234 175.800 0.151 0.000 1.105 387 F CA 1.464 59.551 58.000 0.144 0.000 1.239 387 F CB -0.007 39.092 39.000 0.165 0.000 0.991 387 F HN -0.124 nan 8.300 nan 0.000 0.474 388 I N 0.727 121.426 120.570 0.215 0.000 2.179 388 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 388 I C 2.783 179.043 176.117 0.239 0.000 1.088 388 I CA 1.433 62.828 61.300 0.158 0.000 1.357 388 I CB -2.219 35.880 38.000 0.164 0.000 1.051 388 I HN 0.209 nan 8.210 nan 0.000 0.409 389 A N 0.964 124.014 122.820 0.382 0.000 1.948 389 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 389 A C 2.494 180.156 177.584 0.130 0.000 1.177 389 A CA 2.315 54.511 52.037 0.264 0.000 0.636 389 A CB -0.773 18.357 19.000 0.217 0.000 0.815 389 A HN 0.446 nan 8.150 nan 0.000 0.449 390 A N -0.811 122.059 122.820 0.083 0.000 2.016 390 A HA 0.145 4.465 4.320 -0.001 0.000 0.217 390 A C 2.044 179.604 177.584 -0.040 0.000 1.162 390 A CA 1.055 53.113 52.037 0.036 0.000 0.662 390 A CB -0.437 18.583 19.000 0.033 0.000 0.812 390 A HN 0.490 nan 8.150 nan 0.000 0.450 391 I N -0.521 119.981 120.570 -0.114 0.000 2.202 391 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 391 I C 2.231 178.344 176.117 -0.007 0.000 1.091 391 I CA 1.271 62.500 61.300 -0.118 0.000 1.368 391 I CB -0.205 37.682 38.000 -0.189 0.000 1.058 391 I HN 0.279 nan 8.210 nan 0.000 0.410 392 I N 0.160 120.756 120.570 0.044 0.000 2.233 392 I HA -0.202 3.968 4.170 -0.001 0.000 0.243 392 I C 0.955 177.157 176.117 0.141 0.000 1.093 392 I CA 0.942 62.296 61.300 0.090 0.000 1.380 392 I CB 0.010 38.052 38.000 0.069 0.000 1.067 392 I HN 0.063 nan 8.210 nan 0.000 0.413 393 L N 1.861 123.165 121.223 0.135 0.000 2.384 393 L HA 0.087 4.426 4.340 -0.001 0.000 0.258 393 L C -0.370 176.558 176.870 0.097 0.000 1.266 393 L CA -0.215 54.717 54.840 0.153 0.000 1.162 393 L CB 0.158 42.316 42.059 0.166 0.000 1.375 393 L HN 0.315 nan 8.230 nan 0.000 0.420 394 C N 1.236 120.585 119.300 0.083 0.000 2.322 394 C HA 0.570 5.030 4.460 -0.001 0.000 0.324 394 C C 1.671 176.682 174.990 0.034 0.000 1.249 394 C CA -0.609 58.438 59.018 0.048 0.000 1.453 394 C CB 0.474 28.236 27.740 0.036 0.000 2.145 394 C HN 0.874 nan 8.230 nan 0.000 0.466 395 G N 3.402 112.216 108.800 0.023 0.000 2.650 395 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.214 395 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.214 395 G C 0.943 175.839 174.900 -0.008 0.000 1.136 395 G CA 0.962 46.069 45.100 0.012 0.000 0.789 395 G HN 0.940 nan 8.290 nan 0.000 0.536 396 D N -0.002 120.388 120.400 -0.017 0.000 2.342 396 D HA 0.047 4.687 4.640 -0.001 0.000 0.221 396 D C 0.268 176.516 176.300 -0.086 0.000 1.101 396 D CA -0.468 53.507 54.000 -0.041 0.000 0.837 396 D CB 0.230 41.011 40.800 -0.032 0.000 0.938 396 D HN -0.084 nan 8.370 nan 0.000 0.508 397 R N 1.910 122.356 120.500 -0.091 0.000 2.570 397 R HA 0.214 4.553 4.340 -0.001 0.000 0.277 397 R C -2.276 173.851 176.300 -0.288 0.000 1.039 397 R CA -1.784 54.192 56.100 -0.207 0.000 1.065 397 R CB -0.811 29.436 30.300 -0.088 0.000 0.964 397 R HN 0.109 nan 8.270 nan 0.000 0.428 398 P HA 0.043 nan 4.420 nan 0.000 0.264 398 P C 0.659 177.831 177.300 -0.213 0.000 1.193 398 P CA 0.749 63.620 63.100 -0.381 0.000 0.763 398 P CB 0.525 31.907 31.700 -0.531 0.000 0.810 399 G N 2.302 111.048 108.800 -0.090 0.000 2.179 399 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.260 399 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.260 399 G C 0.120 175.017 174.900 -0.005 0.000 0.977 399 G CA -0.485 44.603 45.100 -0.019 0.000 0.641 399 G HN 0.525 nan 8.290 nan 0.000 0.533 400 L N 0.317 121.526 121.223 -0.022 0.000 2.490 400 L HA 0.289 4.628 4.340 -0.001 0.000 0.274 400 L C 1.893 178.760 176.870 -0.004 0.000 1.201 400 L CA 0.669 55.506 54.840 -0.004 0.000 0.869 400 L CB 0.944 42.996 42.059 -0.012 0.000 1.123 400 L HN 0.457 nan 8.230 nan 0.000 0.484 401 M N 3.431 123.034 119.600 0.006 0.000 2.384 401 M HA -0.012 4.468 4.480 -0.001 0.000 0.258 401 M C 0.746 177.055 176.300 0.017 0.000 1.130 401 M CA 0.995 56.298 55.300 0.005 0.000 1.187 401 M CB 0.209 32.810 32.600 0.002 0.000 1.307 401 M HN 0.539 nan 8.290 nan 0.000 0.468 402 N N 1.063 119.783 118.700 0.033 0.000 3.083 402 N HA 0.163 4.903 4.740 -0.001 0.000 0.260 402 N C 0.373 175.892 175.510 0.015 0.000 1.163 402 N CA -0.068 53.002 53.050 0.033 0.000 1.060 402 N CB 0.531 39.051 38.487 0.054 0.000 1.345 402 N HN 0.112 nan 8.380 nan 0.000 0.515 403 V N 3.415 123.334 119.914 0.008 0.000 2.295 403 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 403 V C -0.669 175.428 176.094 0.005 0.000 1.049 403 V CA 1.533 63.835 62.300 0.003 0.000 1.024 403 V CB -1.156 30.665 31.823 -0.003 0.000 0.648 403 V HN 0.452 nan 8.190 nan 0.000 0.447 404 P HA -0.176 nan 4.420 nan 0.000 0.215 404 P C 1.774 179.076 177.300 0.004 0.000 1.153 404 P CA 1.500 64.603 63.100 0.005 0.000 0.853 404 P CB -0.111 31.591 31.700 0.004 0.000 0.788 405 R N -0.017 120.486 120.500 0.003 0.000 2.070 405 R HA -0.102 4.238 4.340 -0.001 0.000 0.233 405 R C 1.924 178.227 176.300 0.004 0.000 1.137 405 R CA 1.683 57.782 56.100 -0.001 0.000 0.945 405 R CB -0.906 29.389 30.300 -0.008 0.000 0.845 405 R HN 0.002 nan 8.270 nan 0.000 0.430 406 V N 1.614 121.532 119.914 0.008 0.000 2.343 406 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 406 V C 2.307 178.419 176.094 0.030 0.000 1.051 406 V CA 1.743 64.055 62.300 0.021 0.000 1.036 406 V CB -0.472 31.362 31.823 0.018 0.000 0.654 406 V HN 0.350 nan 8.190 nan 0.000 0.451 407 E N 0.384 120.596 120.200 0.020 0.000 2.110 407 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 407 E C 2.359 178.972 176.600 0.021 0.000 0.988 407 E CA 1.543 57.956 56.400 0.021 0.000 0.804 407 E CB -0.446 29.262 29.700 0.014 0.000 0.745 407 E HN 0.590 nan 8.360 nan 0.000 0.458 408 A N 1.099 123.927 122.820 0.012 0.000 1.873 408 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 408 A C 2.347 179.932 177.584 0.002 0.000 1.186 408 A CA 1.031 53.069 52.037 0.002 0.000 0.616 408 A CB -0.650 18.345 19.000 -0.009 0.000 0.823 408 A HN 0.171 nan 8.150 nan 0.000 0.442 409 I N -0.478 120.103 120.570 0.018 0.000 2.208 409 I HA -0.345 3.825 4.170 -0.001 0.000 0.245 409 I C 2.828 178.996 176.117 0.085 0.000 1.097 409 I CA 1.998 63.327 61.300 0.048 0.000 1.363 409 I CB -0.351 37.699 38.000 0.082 0.000 1.051 409 I HN 0.540 nan 8.210 nan 0.000 0.413 410 Q N 0.714 120.562 119.800 0.080 0.000 2.079 410 Q HA -0.248 4.092 4.340 -0.001 0.000 0.200 410 Q C 1.720 177.777 176.000 0.094 0.000 0.974 410 Q CA 1.822 57.682 55.803 0.096 0.000 0.840 410 Q CB 0.058 28.840 28.738 0.073 0.000 0.898 410 Q HN 0.391 nan 8.270 nan 0.000 0.430 411 D N -0.456 119.982 120.400 0.063 0.000 2.144 411 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 411 D C 1.674 177.999 176.300 0.041 0.000 0.984 411 D CA 1.547 55.582 54.000 0.057 0.000 0.834 411 D CB -0.150 40.671 40.800 0.034 0.000 0.955 411 D HN 0.269 nan 8.370 nan 0.000 0.465 412 T N 0.246 114.804 114.554 0.007 0.000 2.788 412 T HA -0.066 4.283 4.350 -0.001 0.000 0.268 412 T C 2.102 176.836 174.700 0.057 0.000 1.044 412 T CA 0.610 62.672 62.100 -0.064 0.000 1.139 412 T CB -0.082 68.641 68.868 -0.242 0.000 0.867 412 T HN 0.197 nan 8.240 nan 0.000 0.454 413 I N 0.374 121.067 120.570 0.205 0.000 2.439 413 I HA -0.036 4.134 4.170 -0.001 0.000 0.251 413 I C 2.106 178.371 176.117 0.246 0.000 1.139 413 I CA 0.916 62.430 61.300 0.357 0.000 1.438 413 I CB -0.303 37.890 38.000 0.321 0.000 1.085 413 I HN 0.176 nan 8.210 nan 0.000 0.427 414 L N 0.121 121.461 121.223 0.195 0.000 2.109 414 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 414 L C 2.755 179.656 176.870 0.052 0.000 1.086 414 L CA 1.135 56.127 54.840 0.253 0.000 0.760 414 L CB -0.451 41.793 42.059 0.310 0.000 0.910 414 L HN 0.116 nan 8.230 nan 0.000 0.437 415 R N -0.029 120.440 120.500 -0.052 0.000 2.081 415 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 415 R C 2.426 178.617 176.300 -0.182 0.000 1.131 415 R CA 1.338 57.280 56.100 -0.263 0.000 0.960 415 R CB -0.532 29.692 30.300 -0.127 0.000 0.856 415 R HN 0.337 nan 8.270 nan 0.000 0.436 416 A N 1.388 124.262 122.820 0.089 0.000 1.908 416 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 416 A C 2.101 179.798 177.584 0.187 0.000 1.181 416 A CA 1.173 53.352 52.037 0.236 0.000 0.627 416 A CB -0.488 18.746 19.000 0.391 0.000 0.818 416 A HN 0.234 nan 8.150 nan 0.000 0.445 417 L N 0.053 121.364 121.223 0.148 0.000 2.017 417 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 417 L C 2.316 179.231 176.870 0.075 0.000 1.073 417 L CA 2.740 57.698 54.840 0.197 0.000 0.745 417 L CB -0.704 41.559 42.059 0.339 0.000 0.894 417 L HN 0.614 nan 8.230 nan 0.000 0.432 418 E N -1.032 118.954 120.200 -0.357 0.000 2.085 418 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 418 E C 2.168 178.591 176.600 -0.294 0.000 0.994 418 E CA 1.768 57.761 56.400 -0.678 0.000 0.801 418 E CB -0.372 28.445 29.700 -1.471 0.000 0.743 418 E HN 0.606 nan 8.360 nan 0.000 0.453 419 F N -0.733 119.169 119.950 -0.079 0.000 2.186 419 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 419 F C 2.532 178.358 175.800 0.044 0.000 1.090 419 F CA 0.998 58.989 58.000 -0.014 0.000 1.307 419 F CB -0.288 38.714 39.000 0.003 0.000 1.019 419 F HN 0.208 nan 8.300 nan 0.000 0.489 420 H N 0.758 119.937 119.070 0.182 0.000 2.352 420 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 420 H C 2.038 177.437 175.328 0.117 0.000 1.097 420 H CA 1.847 57.969 56.048 0.124 0.000 1.311 420 H CB -0.323 29.499 29.762 0.100 0.000 1.377 420 H HN 0.166 nan 8.280 nan 0.000 0.504 421 L N -0.124 121.175 121.223 0.127 0.000 2.083 421 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 421 L C 2.595 179.515 176.870 0.084 0.000 1.083 421 L CA 1.368 56.282 54.840 0.124 0.000 0.752 421 L CB -0.448 41.691 42.059 0.134 0.000 0.899 421 L HN 0.434 nan 8.230 nan 0.000 0.433 422 Q N -0.293 119.549 119.800 0.071 0.000 2.050 422 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 422 Q C 2.445 178.457 176.000 0.020 0.000 0.980 422 Q CA 1.779 57.622 55.803 0.067 0.000 0.840 422 Q CB -0.229 28.581 28.738 0.120 0.000 0.898 422 Q HN 0.576 nan 8.270 nan 0.000 0.424 423 A N 1.016 123.827 122.820 -0.015 0.000 1.854 423 A HA -0.185 4.135 4.320 -0.001 0.000 0.214 423 A C 1.848 179.342 177.584 -0.149 0.000 1.192 423 A CA 1.670 53.664 52.037 -0.072 0.000 0.611 423 A CB -0.560 18.398 19.000 -0.070 0.000 0.832 423 A HN 0.287 nan 8.150 nan 0.000 0.442 424 N N -0.689 117.853 118.700 -0.264 0.000 2.300 424 N HA -0.075 4.664 4.740 -0.001 0.000 0.179 424 N C 0.228 175.453 175.510 -0.475 0.000 1.016 424 N CA 0.917 53.729 53.050 -0.397 0.000 0.876 424 N CB -0.115 38.025 38.487 -0.578 0.000 0.979 424 N HN 0.587 nan 8.380 nan 0.000 0.432 425 H N -0.615 118.384 119.070 -0.117 0.000 2.336 425 H HA 0.232 4.788 4.556 -0.001 0.000 0.230 425 H C -1.714 173.585 175.328 -0.048 0.000 1.426 425 H CA -1.299 54.704 56.048 -0.075 0.000 1.359 425 H CB 1.302 31.023 29.762 -0.068 0.000 1.555 425 H HN 0.302 nan 8.280 nan 0.000 0.512 426 P HA -0.149 nan 4.420 nan 0.000 0.216 426 P C 0.671 177.986 177.300 0.026 0.000 1.150 426 P CA 1.154 64.263 63.100 0.015 0.000 0.837 426 P CB 0.516 32.209 31.700 -0.011 0.000 0.786 427 D N -0.492 119.924 120.400 0.026 0.000 2.328 427 D HA 0.166 4.806 4.640 -0.001 0.000 0.221 427 D C 0.587 176.902 176.300 0.024 0.000 1.072 427 D CA 0.178 54.190 54.000 0.020 0.000 0.850 427 D CB 0.062 40.868 40.800 0.009 0.000 0.922 427 D HN 0.128 nan 8.370 nan 0.000 0.516 428 A N 0.710 123.552 122.820 0.037 0.000 2.736 428 A HA 0.468 4.787 4.320 -0.001 0.000 0.335 428 A C 1.518 179.114 177.584 0.021 0.000 1.446 428 A CA -0.282 51.766 52.037 0.018 0.000 1.028 428 A CB 0.198 19.196 19.000 -0.003 0.000 1.154 428 A HN 0.109 nan 8.150 nan 0.000 0.507 429 Q N 1.022 120.833 119.800 0.019 0.000 2.096 429 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 429 Q C 1.297 177.319 176.000 0.037 0.000 0.982 429 Q CA 1.951 57.770 55.803 0.027 0.000 0.850 429 Q CB -0.712 28.039 28.738 0.021 0.000 0.901 429 Q HN 0.809 nan 8.270 nan 0.000 0.422 430 Q N -0.762 119.054 119.800 0.026 0.000 2.206 430 Q HA 0.284 4.624 4.340 -0.001 0.000 0.265 430 Q C 1.316 177.334 176.000 0.030 0.000 0.866 430 Q CA -0.221 55.604 55.803 0.036 0.000 1.073 430 Q CB 0.534 29.285 28.738 0.022 0.000 1.165 430 Q HN 0.469 nan 8.270 nan 0.000 0.465 431 L N -0.050 121.190 121.223 0.029 0.000 2.109 431 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 431 L C 1.786 178.683 176.870 0.046 0.000 1.086 431 L CA 1.443 56.276 54.840 -0.012 0.000 0.760 431 L CB -0.444 41.570 42.059 -0.076 0.000 0.910 431 L HN 0.190 nan 8.230 nan 0.000 0.437 432 F N 1.738 121.673 119.950 -0.025 0.000 2.084 432 F HA -0.024 4.503 4.527 -0.001 0.000 0.296 432 F C -0.564 175.255 175.800 0.031 0.000 1.111 432 F CA 1.230 59.234 58.000 0.007 0.000 1.224 432 F CB -1.608 37.388 39.000 -0.006 0.000 0.991 432 F HN 0.150 nan 8.300 nan 0.000 0.471 433 P HA -0.175 nan 4.420 nan 0.000 0.218 433 P C 1.163 178.409 177.300 -0.089 0.000 1.149 433 P CA 1.776 64.811 63.100 -0.108 0.000 0.817 433 P CB -0.181 31.524 31.700 0.009 0.000 0.785 434 K N -0.308 120.061 120.400 -0.050 0.000 2.063 434 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 434 K C 2.266 178.856 176.600 -0.017 0.000 1.048 434 K CA 1.091 57.357 56.287 -0.035 0.000 0.928 434 K CB -0.578 31.892 32.500 -0.050 0.000 0.713 434 K HN 0.157 nan 8.250 nan 0.000 0.442 435 L N 0.748 121.945 121.223 -0.044 0.000 2.093 435 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 435 L C 2.237 179.185 176.870 0.130 0.000 1.085 435 L CA 0.851 55.731 54.840 0.067 0.000 0.755 435 L CB -0.351 41.743 42.059 0.058 0.000 0.904 435 L HN 0.203 nan 8.230 nan 0.000 0.435 436 L N -0.572 120.576 121.223 -0.126 0.000 2.042 436 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 436 L C 2.685 179.561 176.870 0.010 0.000 1.076 436 L CA 1.218 55.987 54.840 -0.118 0.000 0.749 436 L CB -0.489 41.418 42.059 -0.254 0.000 0.893 436 L HN 0.301 nan 8.230 nan 0.000 0.432 437 Q N 0.359 120.172 119.800 0.022 0.000 2.096 437 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 437 Q C 2.142 178.228 176.000 0.144 0.000 0.982 437 Q CA 1.611 57.453 55.803 0.065 0.000 0.850 437 Q CB 0.011 28.776 28.738 0.046 0.000 0.901 437 Q HN 0.167 nan 8.270 nan 0.000 0.422 438 K N -0.244 120.288 120.400 0.220 0.000 2.097 438 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 438 K C 2.070 178.898 176.600 0.380 0.000 1.049 438 K CA 1.508 58.023 56.287 0.380 0.000 0.933 438 K CB -0.356 32.454 32.500 0.516 0.000 0.717 438 K HN 0.395 nan 8.250 nan 0.000 0.442 439 M N 0.144 119.922 119.600 0.297 0.000 2.159 439 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 439 M C 2.245 178.590 176.300 0.075 0.000 1.063 439 M CA 1.654 57.023 55.300 0.115 0.000 1.110 439 M CB -0.307 32.289 32.600 -0.007 0.000 1.374 439 M HN 0.121 nan 8.290 nan 0.000 0.411 440 A N 0.082 122.955 122.820 0.088 0.000 1.968 440 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 440 A C 1.645 179.284 177.584 0.091 0.000 1.169 440 A CA 1.603 53.681 52.037 0.069 0.000 0.638 440 A CB -0.489 18.545 19.000 0.057 0.000 0.812 440 A HN 0.367 nan 8.150 nan 0.000 0.446 441 D N 0.241 120.729 120.400 0.147 0.000 2.117 441 D HA -0.081 4.558 4.640 -0.001 0.000 0.198 441 D C 1.920 178.282 176.300 0.102 0.000 0.982 441 D CA 0.885 54.993 54.000 0.180 0.000 0.828 441 D CB -0.376 40.621 40.800 0.328 0.000 0.967 441 D HN 0.426 nan 8.370 nan 0.000 0.464 442 L N 0.438 121.687 121.223 0.044 0.000 2.083 442 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 442 L C 2.632 179.496 176.870 -0.010 0.000 1.083 442 L CA 0.957 55.730 54.840 -0.111 0.000 0.752 442 L CB -0.246 41.726 42.059 -0.145 0.000 0.899 442 L HN -0.041 nan 8.230 nan 0.000 0.433 443 R N -0.206 120.308 120.500 0.023 0.000 2.083 443 R HA -0.260 4.080 4.340 -0.001 0.000 0.237 443 R C 2.389 178.726 176.300 0.062 0.000 1.137 443 R CA 1.882 58.009 56.100 0.045 0.000 0.951 443 R CB -0.123 30.200 30.300 0.038 0.000 0.851 443 R HN 0.207 nan 8.270 nan 0.000 0.434 444 Q N 0.424 120.258 119.800 0.058 0.000 2.119 444 Q HA -0.123 4.216 4.340 -0.001 0.000 0.201 444 Q C 1.881 177.919 176.000 0.063 0.000 0.972 444 Q CA 1.318 57.158 55.803 0.061 0.000 0.847 444 Q CB -0.319 28.456 28.738 0.061 0.000 0.903 444 Q HN 0.359 nan 8.270 nan 0.000 0.433 445 L N -0.689 120.560 121.223 0.044 0.000 2.083 445 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 445 L C 2.005 178.940 176.870 0.108 0.000 1.083 445 L CA 1.403 56.254 54.840 0.018 0.000 0.752 445 L CB -0.467 41.528 42.059 -0.107 0.000 0.899 445 L HN 0.138 nan 8.230 nan 0.000 0.433 446 V N -1.242 118.781 119.914 0.182 0.000 2.453 446 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 446 V C 2.413 178.652 176.094 0.242 0.000 1.048 446 V CA 1.960 64.438 62.300 0.297 0.000 1.049 446 V CB -0.802 31.163 31.823 0.237 0.000 0.672 446 V HN 0.503 nan 8.190 nan 0.000 0.457 447 T N -0.038 114.610 114.554 0.156 0.000 2.684 447 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 447 T C 1.806 176.566 174.700 0.100 0.000 1.036 447 T CA 1.876 64.048 62.100 0.121 0.000 1.148 447 T CB -0.259 68.661 68.868 0.086 0.000 0.863 447 T HN 0.592 nan 8.240 nan 0.000 0.436 448 E N -0.092 120.160 120.200 0.087 0.000 2.118 448 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 448 E C 2.077 178.716 176.600 0.065 0.000 0.992 448 E CA 1.341 57.775 56.400 0.057 0.000 0.804 448 E CB -0.194 29.532 29.700 0.043 0.000 0.741 448 E HN 0.625 nan 8.360 nan 0.000 0.458 449 H N 0.179 119.271 119.070 0.037 0.000 2.389 449 H HA 0.042 4.598 4.556 -0.001 0.000 0.299 449 H C 1.863 177.202 175.328 0.019 0.000 1.081 449 H CA 1.550 57.624 56.048 0.044 0.000 1.345 449 H CB 0.003 29.859 29.762 0.156 0.000 1.393 449 H HN 0.143 nan 8.280 nan 0.000 0.520 450 A N 0.195 123.063 122.820 0.079 0.000 2.015 450 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 450 A C 2.217 179.733 177.584 -0.113 0.000 1.163 450 A CA 1.450 53.489 52.037 0.004 0.000 0.646 450 A CB -0.339 18.790 19.000 0.214 0.000 0.806 450 A HN 0.639 nan 8.150 nan 0.000 0.448 451 Q N -0.961 118.798 119.800 -0.067 0.000 2.083 451 Q HA -0.010 4.329 4.340 -0.001 0.000 0.198 451 Q C 2.125 178.038 176.000 -0.145 0.000 0.969 451 Q CA 1.438 57.193 55.803 -0.080 0.000 0.838 451 Q CB -0.248 28.466 28.738 -0.040 0.000 0.900 451 Q HN 0.679 nan 8.270 nan 0.000 0.436 452 M N -0.345 119.146 119.600 -0.181 0.000 2.159 452 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 452 M C 1.993 178.113 176.300 -0.300 0.000 1.063 452 M CA 1.068 56.231 55.300 -0.229 0.000 1.110 452 M CB -0.069 32.404 32.600 -0.212 0.000 1.374 452 M HN 0.279 nan 8.290 nan 0.000 0.411 453 M N -0.469 118.889 119.600 -0.403 0.000 2.200 453 M HA -0.161 4.319 4.480 -0.001 0.000 0.265 453 M C 2.148 178.268 176.300 -0.300 0.000 1.066 453 M CA 1.597 56.639 55.300 -0.430 0.000 1.127 453 M CB -1.227 30.891 32.600 -0.802 0.000 1.379 453 M HN 0.233 nan 8.290 nan 0.000 0.420 454 Q N 0.748 120.399 119.800 -0.248 0.000 2.061 454 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 454 Q C 2.032 177.951 176.000 -0.136 0.000 0.984 454 Q CA 1.829 57.543 55.803 -0.148 0.000 0.846 454 Q CB -0.133 28.547 28.738 -0.096 0.000 0.902 454 Q HN 0.174 nan 8.270 nan 0.000 0.421 455 R N 0.025 120.429 120.500 -0.159 0.000 2.096 455 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 455 R C 2.360 178.542 176.300 -0.197 0.000 1.127 455 R CA 1.370 57.373 56.100 -0.162 0.000 0.968 455 R CB -0.951 29.246 30.300 -0.171 0.000 0.861 455 R HN 0.452 nan 8.270 nan 0.000 0.440 456 I N 0.753 121.174 120.570 -0.249 0.000 2.179 456 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 456 I C 2.610 178.635 176.117 -0.154 0.000 1.088 456 I CA 1.293 62.423 61.300 -0.283 0.000 1.357 456 I CB -0.279 37.490 38.000 -0.384 0.000 1.051 456 I HN 0.159 nan 8.210 nan 0.000 0.409 457 K N 1.211 121.548 120.400 -0.105 0.000 2.063 457 K HA -0.284 4.035 4.320 -0.001 0.000 0.208 457 K C 2.192 178.766 176.600 -0.044 0.000 1.048 457 K CA 1.819 58.080 56.287 -0.044 0.000 0.928 457 K CB 0.004 32.482 32.500 -0.037 0.000 0.713 457 K HN 0.020 nan 8.250 nan 0.000 0.442 458 K N 0.085 120.445 120.400 -0.066 0.000 2.025 458 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 458 K C 1.898 178.461 176.600 -0.061 0.000 1.049 458 K CA 2.186 58.439 56.287 -0.057 0.000 0.933 458 K CB -0.226 32.236 32.500 -0.064 0.000 0.714 458 K HN 0.326 nan 8.250 nan 0.000 0.438 459 T N -2.436 112.064 114.554 -0.090 0.000 3.015 459 T HA 0.162 4.511 4.350 -0.001 0.000 0.250 459 T C 0.281 174.928 174.700 -0.088 0.000 1.057 459 T CA -0.178 61.866 62.100 -0.093 0.000 1.066 459 T CB 0.120 68.914 68.868 -0.122 0.000 0.959 459 T HN -0.015 nan 8.240 nan 0.000 0.488 460 E N 1.707 121.850 120.200 -0.094 0.000 2.597 460 E HA 0.228 4.577 4.350 -0.001 0.000 0.235 460 E C 0.367 176.968 176.600 0.002 0.000 1.155 460 E CA -0.111 56.258 56.400 -0.051 0.000 1.199 460 E CB 0.807 30.462 29.700 -0.075 0.000 1.409 460 E HN 0.263 nan 8.360 nan 0.000 0.453 461 T N 0.485 115.040 114.554 0.001 0.000 3.072 461 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 461 T C 1.594 176.317 174.700 0.039 0.000 1.127 461 T CA 1.701 63.811 62.100 0.017 0.000 1.107 461 T CB 0.308 69.179 68.868 0.004 0.000 0.910 461 T HN 0.518 nan 8.240 nan 0.000 0.513 462 E N 0.386 120.612 120.200 0.043 0.000 2.447 462 E HA 0.127 4.476 4.350 -0.001 0.000 0.195 462 E C 1.174 177.839 176.600 0.109 0.000 1.028 462 E CA 0.638 57.074 56.400 0.059 0.000 0.876 462 E CB -0.275 29.445 29.700 0.034 0.000 0.885 462 E HN 0.548 nan 8.360 nan 0.000 0.500 463 T N -0.055 114.578 114.554 0.131 0.000 2.780 463 T HA 0.407 4.756 4.350 -0.001 0.000 0.294 463 T C 0.161 175.055 174.700 0.324 0.000 0.949 463 T CA -0.053 62.192 62.100 0.242 0.000 1.074 463 T CB 0.958 69.939 68.868 0.188 0.000 0.910 463 T HN 0.057 nan 8.240 nan 0.000 0.501 464 S N 3.313 119.279 115.700 0.443 0.000 2.564 464 S HA 0.457 4.927 4.470 -0.001 0.000 0.278 464 S C -0.328 174.460 174.600 0.314 0.000 1.333 464 S CA -0.665 57.692 58.200 0.260 0.000 1.048 464 S CB 0.453 63.673 63.200 0.034 0.000 0.900 464 S HN 0.729 nan 8.310 nan 0.000 0.505 465 L N 4.163 125.504 121.223 0.198 0.000 2.333 465 L HA 0.357 4.696 4.340 -0.001 0.000 0.280 465 L C -0.046 176.909 176.870 0.141 0.000 1.004 465 L CA -0.424 54.541 54.840 0.207 0.000 0.820 465 L CB 1.161 43.347 42.059 0.212 0.000 1.247 465 L HN 0.686 nan 8.230 nan 0.000 0.416 466 H N 6.396 125.493 119.070 0.046 0.000 3.094 466 H HA 0.005 4.560 4.556 -0.001 0.000 0.320 466 H C -1.819 173.532 175.328 0.038 0.000 1.000 466 H CA -0.409 55.648 56.048 0.015 0.000 1.413 466 H CB 1.228 30.992 29.762 0.003 0.000 1.405 466 H HN 0.523 nan 8.280 nan 0.000 0.586 467 P HA -0.218 nan 4.420 nan 0.000 0.216 467 P C 1.806 179.188 177.300 0.137 0.000 1.154 467 P CA 0.923 64.021 63.100 -0.003 0.000 0.865 467 P CB 0.167 31.798 31.700 -0.115 0.000 0.789 468 L N -1.485 119.931 121.223 0.323 0.000 2.046 468 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 468 L C 2.053 179.005 176.870 0.136 0.000 1.077 468 L CA 1.855 56.818 54.840 0.203 0.000 0.747 468 L CB -1.308 40.851 42.059 0.167 0.000 0.896 468 L HN -0.140 nan 8.230 nan 0.000 0.432 469 L N -0.665 120.679 121.223 0.202 0.000 2.093 469 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 469 L C 2.583 179.607 176.870 0.257 0.000 1.085 469 L CA 1.550 56.521 54.840 0.217 0.000 0.755 469 L CB -1.198 41.051 42.059 0.316 0.000 0.904 469 L HN 0.422 nan 8.230 nan 0.000 0.435 470 Q N -0.778 119.152 119.800 0.216 0.000 2.061 470 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 470 Q C 2.034 178.101 176.000 0.112 0.000 0.984 470 Q CA 1.452 57.358 55.803 0.172 0.000 0.846 470 Q CB -0.147 28.660 28.738 0.115 0.000 0.902 470 Q HN 0.467 nan 8.270 nan 0.000 0.421 471 E N 0.696 120.936 120.200 0.066 0.000 2.077 471 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 471 E C 2.031 178.601 176.600 -0.050 0.000 0.989 471 E CA 0.910 57.318 56.400 0.013 0.000 0.800 471 E CB -0.255 29.449 29.700 0.008 0.000 0.746 471 E HN 0.424 nan 8.360 nan 0.000 0.452 472 I N -0.018 120.490 120.570 -0.104 0.000 2.179 472 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 472 I C 1.882 177.803 176.117 -0.327 0.000 1.088 472 I CA 1.241 62.373 61.300 -0.279 0.000 1.357 472 I CB -0.263 37.517 38.000 -0.368 0.000 1.051 472 I HN 0.075 nan 8.210 nan 0.000 0.409 473 Y N 0.771 121.060 120.300 -0.017 0.000 2.529 473 Y HA 0.069 4.618 4.550 -0.001 0.000 0.290 473 Y C 1.168 177.065 175.900 -0.005 0.000 1.177 473 Y CA -0.134 57.957 58.100 -0.016 0.000 1.305 473 Y CB -0.522 37.937 38.460 -0.002 0.000 1.047 473 Y HN 0.016 nan 8.280 nan 0.000 0.522 474 K N 2.690 123.146 120.400 0.093 0.000 2.491 474 K HA -0.024 4.295 4.320 -0.001 0.000 0.279 474 K C -0.013 176.629 176.600 0.069 0.000 1.026 474 K CA 0.422 56.751 56.287 0.070 0.000 1.070 474 K CB -0.117 32.406 32.500 0.038 0.000 0.887 474 K HN 0.401 nan 8.250 nan 0.000 0.481 475 D N 0.000 120.445 120.400 0.076 0.000 6.856 475 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 475 D CA 0.000 54.046 54.000 0.077 0.000 0.868 475 D CB 0.000 40.839 40.800 0.065 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683