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 2zk3_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KFKHITPLQE QSKEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.994 176.000 -0.011 0.000 1.003 203 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 203 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 204 L N 1.550 122.765 121.223 -0.012 0.000 2.623 204 L HA 0.650 4.990 4.340 -0.001 0.000 0.281 204 L C 0.531 177.396 176.870 -0.008 0.000 1.150 204 L CA 0.916 55.749 54.840 -0.012 0.000 0.965 204 L CB -1.964 40.087 42.059 -0.013 0.000 1.303 204 L HN 1.725 nan 8.230 nan 0.000 0.467 205 N N 2.238 120.933 118.700 -0.008 0.000 2.530 205 N HA 0.866 5.605 4.740 -0.001 0.000 0.283 205 N C -0.263 175.244 175.510 -0.004 0.000 1.238 205 N CA -0.342 52.705 53.050 -0.005 0.000 0.971 205 N CB 0.004 38.488 38.487 -0.005 0.000 1.195 205 N HN 0.915 nan 8.380 nan 0.000 0.583 206 P HA -0.424 nan 4.420 nan 0.000 0.251 206 P C 1.135 178.434 177.300 -0.002 0.000 0.764 206 P CA 3.544 66.643 63.100 -0.002 0.000 1.085 206 P CB -0.852 30.847 31.700 -0.001 0.000 0.796 207 E N -0.294 119.904 120.200 -0.003 0.000 2.055 207 E HA -0.246 4.103 4.350 -0.001 0.000 0.209 207 E C 2.489 179.087 176.600 -0.005 0.000 1.036 207 E CA 2.247 58.645 56.400 -0.003 0.000 0.849 207 E CB -0.868 28.829 29.700 -0.004 0.000 0.767 207 E HN 0.668 nan 8.360 nan 0.000 0.461 208 S N 1.376 117.071 115.700 -0.008 0.000 2.402 208 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 208 S C 2.263 176.859 174.600 -0.007 0.000 1.030 208 S CA 1.005 59.198 58.200 -0.011 0.000 1.003 208 S CB -0.480 62.711 63.200 -0.016 0.000 0.813 208 S HN 0.409 nan 8.310 nan 0.000 0.477 209 A N 2.416 125.234 122.820 -0.003 0.000 1.917 209 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 209 A C 2.074 179.662 177.584 0.006 0.000 1.182 209 A CA 1.873 53.911 52.037 0.001 0.000 0.633 209 A CB -1.031 17.971 19.000 0.002 0.000 0.819 209 A HN 0.543 nan 8.150 nan 0.000 0.448 210 D N -0.237 120.166 120.400 0.004 0.000 2.144 210 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 210 D C 1.922 178.228 176.300 0.010 0.000 0.984 210 D CA 1.045 55.049 54.000 0.006 0.000 0.834 210 D CB -0.167 40.634 40.800 0.002 0.000 0.955 210 D HN 0.485 nan 8.370 nan 0.000 0.465 211 L N 0.437 121.664 121.223 0.007 0.000 2.141 211 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 211 L C 2.509 179.390 176.870 0.019 0.000 1.094 211 L CA 0.670 55.516 54.840 0.010 0.000 0.763 211 L CB -0.153 41.905 42.059 -0.002 0.000 0.908 211 L HN -0.117 nan 8.230 nan 0.000 0.437 212 R N 0.091 120.601 120.500 0.015 0.000 2.115 212 R HA -0.019 4.321 4.340 -0.001 0.000 0.226 212 R C 2.236 178.563 176.300 0.044 0.000 1.100 212 R CA 1.231 57.344 56.100 0.021 0.000 0.980 212 R CB -0.746 29.561 30.300 0.011 0.000 0.875 212 R HN 0.336 nan 8.270 nan 0.000 0.445 213 A N 1.319 124.167 122.820 0.046 0.000 1.835 213 A HA -0.157 4.162 4.320 -0.001 0.000 0.215 213 A C 2.158 179.802 177.584 0.101 0.000 1.199 213 A CA 1.237 53.315 52.037 0.068 0.000 0.615 213 A CB -0.817 18.211 19.000 0.048 0.000 0.838 213 A HN 0.229 nan 8.150 nan 0.000 0.444 214 L N -0.017 121.249 121.223 0.072 0.000 2.103 214 L HA -0.230 4.110 4.340 -0.001 0.000 0.215 214 L C 2.591 179.550 176.870 0.149 0.000 1.080 214 L CA 2.462 57.354 54.840 0.086 0.000 0.764 214 L CB -0.791 41.294 42.059 0.043 0.000 0.890 214 L HN 0.402 nan 8.230 nan 0.000 0.435 215 A N -0.932 121.957 122.820 0.114 0.000 1.877 215 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 215 A C 2.378 180.060 177.584 0.164 0.000 1.186 215 A CA 2.029 54.137 52.037 0.117 0.000 0.620 215 A CB -0.552 18.485 19.000 0.061 0.000 0.822 215 A HN 0.444 nan 8.150 nan 0.000 0.443 216 K N -1.317 119.176 120.400 0.156 0.000 2.097 216 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 216 K C 1.921 178.646 176.600 0.207 0.000 1.050 216 K CA 1.535 57.936 56.287 0.189 0.000 0.938 216 K CB -0.358 32.227 32.500 0.141 0.000 0.718 216 K HN 0.786 nan 8.250 nan 0.000 0.442 217 H N -0.040 119.099 119.070 0.114 0.000 2.353 217 H HA -0.053 4.502 4.556 -0.001 0.000 0.300 217 H C 1.567 176.973 175.328 0.130 0.000 1.090 217 H CA 1.820 57.926 56.048 0.097 0.000 1.327 217 H CB 0.042 29.843 29.762 0.065 0.000 1.383 217 H HN 0.065 nan 8.280 nan 0.000 0.508 218 L N -0.906 120.475 121.223 0.264 0.000 2.072 218 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 218 L C 2.216 179.286 176.870 0.332 0.000 1.079 218 L CA 1.029 56.047 54.840 0.296 0.000 0.752 218 L CB -0.560 41.698 42.059 0.331 0.000 0.906 218 L HN 0.330 nan 8.230 nan 0.000 0.436 219 Y N 1.122 121.501 120.300 0.132 0.000 2.256 219 Y HA -0.314 4.235 4.550 -0.001 0.000 0.288 219 Y C 2.157 178.152 175.900 0.158 0.000 1.155 219 Y CA 1.811 59.965 58.100 0.090 0.000 1.203 219 Y CB -0.341 38.140 38.460 0.036 0.000 0.980 219 Y HN 0.247 nan 8.280 nan 0.000 0.530 220 D N -1.154 119.266 120.400 0.034 0.000 2.183 220 D HA -0.114 4.525 4.640 -0.001 0.000 0.203 220 D C 2.058 178.322 176.300 -0.061 0.000 0.969 220 D CA 1.520 55.464 54.000 -0.094 0.000 0.842 220 D CB 0.037 40.792 40.800 -0.075 0.000 0.957 220 D HN 0.334 nan 8.370 nan 0.000 0.484 221 S N -1.045 114.661 115.700 0.010 0.000 2.395 221 S HA -0.095 4.375 4.470 -0.001 0.000 0.225 221 S C 1.647 176.365 174.600 0.197 0.000 1.027 221 S CA 0.334 58.569 58.200 0.058 0.000 0.965 221 S CB -0.488 62.752 63.200 0.067 0.000 0.812 221 S HN 0.427 nan 8.310 nan 0.000 0.482 222 Y N 2.499 122.917 120.300 0.196 0.000 2.097 222 Y HA -0.163 4.387 4.550 -0.001 0.000 0.282 222 Y C 1.920 177.858 175.900 0.064 0.000 1.152 222 Y CA 1.487 59.676 58.100 0.149 0.000 1.136 222 Y CB -0.402 38.151 38.460 0.154 0.000 0.975 222 Y HN 0.145 nan 8.280 nan 0.000 0.498 223 I N 0.346 120.988 120.570 0.119 0.000 2.226 223 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 223 I C 2.062 178.105 176.117 -0.123 0.000 1.100 223 I CA 1.714 62.984 61.300 -0.050 0.000 1.374 223 I CB -0.424 37.479 38.000 -0.162 0.000 1.057 223 I HN 0.227 nan 8.210 nan 0.000 0.413 224 K N 0.087 120.412 120.400 -0.126 0.000 2.439 224 K HA 0.004 4.324 4.320 -0.001 0.000 0.197 224 K C 1.859 178.316 176.600 -0.237 0.000 1.041 224 K CA 0.811 57.011 56.287 -0.145 0.000 0.970 224 K CB 0.084 32.519 32.500 -0.109 0.000 0.773 224 K HN 0.180 nan 8.250 nan 0.000 0.479 225 S N -0.126 115.327 115.700 -0.411 0.000 2.506 225 S HA 0.183 4.653 4.470 -0.001 0.000 0.219 225 S C -0.245 173.701 174.600 -1.090 0.000 1.031 225 S CA -0.045 57.697 58.200 -0.763 0.000 0.911 225 S CB 0.316 62.926 63.200 -0.984 0.000 0.812 225 S HN 0.052 nan 8.310 nan 0.000 0.497 226 F N 1.306 121.091 119.950 -0.275 0.000 2.460 226 F HA 0.445 4.972 4.527 -0.001 0.000 0.341 226 F C -2.203 173.465 175.800 -0.219 0.000 1.130 226 F CA -2.442 55.376 58.000 -0.303 0.000 0.962 226 F CB 1.147 39.833 39.000 -0.523 0.000 1.171 226 F HN -0.146 nan 8.300 nan 0.000 0.436 227 P HA -0.114 nan 4.420 nan 0.000 0.216 227 P C 0.380 177.679 177.300 -0.002 0.000 1.153 227 P CA 0.886 63.973 63.100 -0.021 0.000 0.844 227 P CB 0.458 32.148 31.700 -0.018 0.000 0.787 228 L N 1.088 122.316 121.223 0.009 0.000 2.475 228 L HA 0.246 4.586 4.340 -0.001 0.000 0.253 228 L C 0.436 177.307 176.870 0.002 0.000 1.137 228 L CA -0.633 54.213 54.840 0.009 0.000 1.058 228 L CB -1.164 40.901 42.059 0.010 0.000 1.382 228 L HN -0.055 nan 8.230 nan 0.000 0.416 229 T N -1.324 113.241 114.554 0.018 0.000 2.724 229 T HA -0.020 4.330 4.350 -0.001 0.000 0.324 229 T C 1.216 175.970 174.700 0.089 0.000 1.071 229 T CA 0.325 62.462 62.100 0.062 0.000 1.061 229 T CB 0.567 69.519 68.868 0.141 0.000 0.990 229 T HN 0.594 nan 8.240 nan 0.000 0.543 230 K N 0.288 120.778 120.400 0.150 0.000 2.103 230 K HA -0.008 4.311 4.320 -0.001 0.000 0.204 230 K C 2.467 179.131 176.600 0.106 0.000 1.052 230 K CA 0.971 57.333 56.287 0.125 0.000 0.945 230 K CB -0.801 31.790 32.500 0.152 0.000 0.722 230 K HN 0.714 nan 8.250 nan 0.000 0.443 231 A N 1.919 124.813 122.820 0.123 0.000 1.877 231 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 231 A C 2.080 179.707 177.584 0.071 0.000 1.186 231 A CA 1.880 53.974 52.037 0.096 0.000 0.620 231 A CB -0.553 18.516 19.000 0.115 0.000 0.822 231 A HN 0.402 nan 8.150 nan 0.000 0.443 232 K N -0.369 120.073 120.400 0.070 0.000 2.097 232 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 232 K C 2.106 178.733 176.600 0.046 0.000 1.049 232 K CA 1.195 57.512 56.287 0.050 0.000 0.933 232 K CB -0.323 32.202 32.500 0.043 0.000 0.717 232 K HN 0.364 nan 8.250 nan 0.000 0.442 233 A N 1.623 124.476 122.820 0.055 0.000 1.933 233 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 233 A C 2.056 179.673 177.584 0.055 0.000 1.175 233 A CA 1.083 53.156 52.037 0.059 0.000 0.628 233 A CB -0.376 18.665 19.000 0.068 0.000 0.814 233 A HN 0.222 nan 8.150 nan 0.000 0.444 234 R N -0.357 120.174 120.500 0.052 0.000 2.066 234 R HA -0.053 4.287 4.340 -0.001 0.000 0.232 234 R C 2.517 178.830 176.300 0.022 0.000 1.131 234 R CA 1.439 57.562 56.100 0.039 0.000 0.955 234 R CB -1.280 29.044 30.300 0.040 0.000 0.851 234 R HN 0.513 nan 8.270 nan 0.000 0.432 235 A N 1.666 124.499 122.820 0.023 0.000 1.873 235 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 235 A C 2.361 179.945 177.584 0.000 0.000 1.193 235 A CA 1.546 53.590 52.037 0.011 0.000 0.629 235 A CB -0.683 18.327 19.000 0.016 0.000 0.826 235 A HN 0.216 nan 8.150 nan 0.000 0.447 236 I N -0.584 119.991 120.570 0.007 0.000 2.163 236 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 236 I C 2.446 178.542 176.117 -0.034 0.000 1.085 236 I CA 1.483 62.781 61.300 -0.003 0.000 1.347 236 I CB -0.448 37.562 38.000 0.017 0.000 1.044 236 I HN 0.300 nan 8.210 nan 0.000 0.408 237 L N 0.266 121.474 121.223 -0.025 0.000 2.156 237 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 237 L C 2.501 179.321 176.870 -0.084 0.000 1.095 237 L CA 1.711 56.508 54.840 -0.073 0.000 0.770 237 L CB -0.669 41.386 42.059 -0.007 0.000 0.914 237 L HN 0.422 nan 8.230 nan 0.000 0.439 238 T N -3.824 110.704 114.554 -0.045 0.000 3.129 238 T HA 0.191 4.540 4.350 -0.001 0.000 0.251 238 T C 1.472 176.145 174.700 -0.046 0.000 1.117 238 T CA 0.400 62.475 62.100 -0.042 0.000 1.034 238 T CB 0.296 69.152 68.868 -0.020 0.000 0.968 238 T HN 0.457 nan 8.240 nan 0.000 0.526 239 G N 3.007 111.775 108.800 -0.053 0.000 2.168 239 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.263 239 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.263 239 G C 0.386 175.269 174.900 -0.030 0.000 0.977 239 G CA 0.346 45.418 45.100 -0.048 0.000 0.659 239 G HN 0.851 nan 8.290 nan 0.000 0.533 240 K N 0.589 120.976 120.400 -0.021 0.000 3.387 240 K HA 0.343 4.663 4.320 -0.001 0.000 0.300 240 K C 0.243 176.837 176.600 -0.010 0.000 0.980 240 K CA 0.697 56.976 56.287 -0.013 0.000 1.098 240 K CB -0.779 31.716 32.500 -0.008 0.000 1.227 240 K HN 0.695 nan 8.250 nan 0.000 0.367 241 T N -3.250 111.295 114.554 -0.013 0.000 2.830 241 T HA 0.232 4.581 4.350 -0.001 0.000 0.322 241 T C 0.235 174.929 174.700 -0.010 0.000 1.501 241 T CA -0.701 61.394 62.100 -0.009 0.000 1.036 241 T CB 1.711 70.575 68.868 -0.007 0.000 1.379 241 T HN 0.161 nan 8.240 nan 0.000 0.493 242 T N -2.658 111.894 114.554 -0.004 0.000 3.087 242 T HA 0.271 4.620 4.350 -0.001 0.000 0.283 242 T C 0.496 175.198 174.700 0.003 0.000 0.956 242 T CA 0.313 62.412 62.100 -0.002 0.000 0.894 242 T CB 0.027 68.894 68.868 -0.002 0.000 1.160 242 T HN 0.784 nan 8.240 nan 0.000 0.532 243 D N 0.985 121.386 120.400 0.003 0.000 2.489 243 D HA 0.099 4.738 4.640 -0.001 0.000 0.231 243 D C 1.184 177.489 176.300 0.008 0.000 1.114 243 D CA -0.153 53.851 54.000 0.006 0.000 0.842 243 D CB 0.125 40.929 40.800 0.006 0.000 1.133 243 D HN 0.212 nan 8.370 nan 0.000 0.506 244 K N 0.616 121.019 120.400 0.005 0.000 2.372 244 K HA 0.219 4.538 4.320 -0.001 0.000 0.200 244 K C 0.181 176.783 176.600 0.003 0.000 1.022 244 K CA -0.137 56.153 56.287 0.006 0.000 1.125 244 K CB 1.003 33.506 32.500 0.004 0.000 0.855 244 K HN -0.139 nan 8.250 nan 0.000 0.524 245 S N 3.556 119.257 115.700 0.002 0.000 2.488 245 S HA 0.119 4.588 4.470 -0.001 0.000 0.278 245 S C -1.904 172.710 174.600 0.023 0.000 1.259 245 S CA -0.986 57.212 58.200 -0.004 0.000 1.061 245 S CB 0.436 63.633 63.200 -0.005 0.000 0.910 245 S HN 0.182 nan 8.310 nan 0.000 0.491 246 P HA 0.310 nan 4.420 nan 0.000 0.284 246 P C -0.826 176.541 177.300 0.111 0.000 1.258 246 P CA -0.655 62.487 63.100 0.070 0.000 0.824 246 P CB 0.583 32.324 31.700 0.068 0.000 1.038 247 F N 2.599 122.567 119.950 0.030 0.000 2.445 247 F HA 0.203 4.729 4.527 -0.001 0.000 0.359 247 F C -0.246 175.619 175.800 0.110 0.000 1.101 247 F CA -0.340 57.691 58.000 0.052 0.000 1.177 247 F CB 0.526 39.550 39.000 0.039 0.000 1.110 247 F HN -0.002 nan 8.300 nan 0.000 0.522 248 V N 8.030 127.613 119.914 -0.551 0.000 2.546 248 V HA 0.248 4.367 4.120 -0.001 0.000 0.284 248 V C 0.212 176.134 176.094 -0.287 0.000 1.050 248 V CA -0.482 61.673 62.300 -0.242 0.000 0.981 248 V CB 1.238 32.985 31.823 -0.127 0.000 0.990 248 V HN 0.530 nan 8.190 nan 0.000 0.474 249 I N 5.978 126.548 120.570 0.000 0.000 2.382 249 I HA 0.344 4.513 4.170 -0.001 0.000 0.286 249 I C -0.022 176.083 176.117 -0.021 0.000 1.002 249 I CA -0.291 60.972 61.300 -0.062 0.000 1.135 249 I CB 0.910 38.867 38.000 -0.072 0.000 1.288 249 I HN 0.829 nan 8.210 nan 0.000 0.448 250 Y N 3.061 123.201 120.300 -0.266 0.000 2.672 250 Y HA 0.484 5.034 4.550 -0.001 0.000 0.252 250 Y C -0.486 175.323 175.900 -0.153 0.000 1.132 250 Y CA -0.798 57.220 58.100 -0.136 0.000 1.228 250 Y CB 0.351 38.789 38.460 -0.037 0.000 1.310 250 Y HN 0.537 nan 8.280 nan 0.000 0.549 251 D N -1.644 118.255 120.400 -0.836 0.000 2.804 251 D HA 0.069 4.708 4.640 -0.001 0.000 0.309 251 D C 0.177 176.174 176.300 -0.504 0.000 1.311 251 D CA -0.636 53.037 54.000 -0.547 0.000 0.765 251 D CB 0.369 40.872 40.800 -0.495 0.000 1.293 251 D HN -0.051 nan 8.370 nan 0.000 0.434 252 M N 0.581 120.075 119.600 -0.177 0.000 2.108 252 M HA -0.031 4.448 4.480 -0.001 0.000 0.261 252 M C 1.225 177.455 176.300 -0.116 0.000 1.066 252 M CA 1.819 57.066 55.300 -0.087 0.000 1.107 252 M CB -1.129 31.473 32.600 0.003 0.000 1.356 252 M HN 0.489 nan 8.290 nan 0.000 0.406 253 N N 0.004 118.616 118.700 -0.147 0.000 2.020 253 N HA -0.220 4.519 4.740 -0.001 0.000 0.200 253 N C 1.639 177.119 175.510 -0.050 0.000 1.054 253 N CA 2.451 55.444 53.050 -0.094 0.000 0.874 253 N CB -1.235 37.177 38.487 -0.124 0.000 1.075 253 N HN 0.508 nan 8.380 nan 0.000 0.446 254 S N 0.570 116.194 115.700 -0.128 0.000 2.419 254 S HA -0.007 4.463 4.470 -0.001 0.000 0.233 254 S C 1.820 176.503 174.600 0.137 0.000 1.016 254 S CA 0.443 58.704 58.200 0.101 0.000 0.974 254 S CB -0.506 62.648 63.200 -0.076 0.000 0.786 254 S HN 0.334 nan 8.310 nan 0.000 0.492 255 L N 0.744 121.915 121.223 -0.087 0.000 2.056 255 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 255 L C 2.260 179.158 176.870 0.047 0.000 1.078 255 L CA 1.817 56.630 54.840 -0.045 0.000 0.749 255 L CB -0.784 41.184 42.059 -0.151 0.000 0.901 255 L HN 0.394 nan 8.230 nan 0.000 0.433 256 M N -0.474 119.139 119.600 0.022 0.000 2.059 256 M HA -0.257 4.223 4.480 -0.001 0.000 0.259 256 M C 2.236 178.562 176.300 0.043 0.000 1.072 256 M CA 2.010 57.323 55.300 0.021 0.000 1.117 256 M CB -0.294 32.312 32.600 0.009 0.000 1.320 256 M HN 0.228 nan 8.290 nan 0.000 0.408 257 M N -0.230 119.408 119.600 0.063 0.000 2.629 257 M HA -0.062 4.417 4.480 -0.001 0.000 0.257 257 M C 1.975 178.266 176.300 -0.016 0.000 1.071 257 M CA 0.931 56.230 55.300 -0.001 0.000 1.077 257 M CB -1.013 31.590 32.600 0.004 0.000 1.423 257 M HN 0.446 nan 8.290 nan 0.000 0.508 258 G N 0.945 109.860 108.800 0.191 0.000 2.459 258 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 258 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 258 G C 1.392 176.581 174.900 0.482 0.000 1.183 258 G CA 1.075 46.421 45.100 0.411 0.000 0.776 258 G HN 0.522 nan 8.290 nan 0.000 0.552 259 E N -0.175 120.198 120.200 0.289 0.000 2.208 259 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 259 E C 0.575 177.246 176.600 0.118 0.000 0.988 259 E CA 0.453 56.997 56.400 0.239 0.000 0.828 259 E CB 0.069 29.788 29.700 0.032 0.000 0.763 259 E HN 0.256 nan 8.360 nan 0.000 0.478 260 D N -0.396 120.023 120.400 0.032 0.000 3.072 260 D HA 0.079 4.718 4.640 -0.001 0.000 0.250 260 D C 0.006 176.219 176.300 -0.144 0.000 1.304 260 D CA 0.128 54.106 54.000 -0.038 0.000 0.861 260 D CB 0.089 40.865 40.800 -0.039 0.000 1.062 260 D HN -0.046 nan 8.370 nan 0.000 0.481 261 K N -0.394 119.910 120.400 -0.160 0.000 2.183 261 K HA 0.128 4.447 4.320 -0.001 0.000 0.145 261 K C 0.002 176.491 176.600 -0.185 0.000 2.020 261 K CA 0.182 56.273 56.287 -0.327 0.000 1.116 261 K CB 0.659 32.593 32.500 -0.943 0.000 2.056 261 K HN 0.341 nan 8.250 nan 0.000 0.480 262 I N 0.083 120.611 120.570 -0.071 0.000 2.627 262 I HA 0.385 4.554 4.170 -0.001 0.000 0.288 262 I C -0.664 175.436 176.117 -0.028 0.000 1.202 262 I CA -1.086 60.168 61.300 -0.076 0.000 1.050 262 I CB 1.954 39.855 38.000 -0.165 0.000 1.264 262 I HN -0.080 nan 8.210 nan 0.000 0.429 263 K N 4.486 124.886 120.400 -0.000 0.000 2.453 263 K HA 0.142 4.462 4.320 -0.001 0.000 0.280 263 K C -1.320 175.312 176.600 0.054 0.000 1.045 263 K CA 0.255 56.583 56.287 0.069 0.000 1.059 263 K CB 0.176 32.704 32.500 0.048 0.000 0.901 263 K HN 0.508 nan 8.250 nan 0.000 0.475 264 F N 3.446 123.448 119.950 0.086 0.000 2.494 264 F HA 0.089 4.616 4.527 -0.001 0.000 0.351 264 F C 1.189 177.090 175.800 0.168 0.000 1.205 264 F CA -0.189 57.895 58.000 0.140 0.000 1.125 264 F CB 0.840 39.932 39.000 0.153 0.000 1.268 264 F HN 0.629 nan 8.300 nan 0.000 0.593 265 K N 1.463 121.991 120.400 0.214 0.000 2.630 265 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 265 K C 0.663 177.490 176.600 0.379 0.000 1.024 265 K CA 0.665 57.099 56.287 0.246 0.000 1.157 265 K CB -0.583 31.998 32.500 0.135 0.000 0.899 265 K HN 0.499 nan 8.250 nan 0.000 0.501 266 H N -0.287 118.997 119.070 0.356 0.000 2.674 266 H HA 0.322 4.878 4.556 -0.001 0.000 0.274 266 H C -0.569 174.994 175.328 0.391 0.000 1.121 266 H CA -0.780 55.518 56.048 0.417 0.000 1.132 266 H CB -0.298 29.839 29.762 0.625 0.000 1.606 266 H HN 0.116 nan 8.280 nan 0.000 0.558 267 I N 2.513 123.299 120.570 0.359 0.000 3.398 267 I HA -0.193 3.977 4.170 -0.001 0.000 0.341 267 I C -0.064 176.023 176.117 -0.050 0.000 1.242 267 I CA 1.102 62.454 61.300 0.088 0.000 1.442 267 I CB -0.085 37.834 38.000 -0.135 0.000 1.342 267 I HN 0.273 nan 8.210 nan 0.000 0.488 268 T N 7.645 122.139 114.554 -0.101 0.000 2.811 268 T HA 0.249 4.599 4.350 -0.001 0.000 0.309 268 T C -1.676 172.944 174.700 -0.133 0.000 1.005 268 T CA -1.188 60.836 62.100 -0.126 0.000 0.955 268 T CB 1.225 70.005 68.868 -0.147 0.000 0.970 268 T HN 0.397 nan 8.240 nan 0.000 0.496 269 P HA 0.057 nan 4.420 nan 0.000 0.213 269 P C 0.733 177.971 177.300 -0.103 0.000 1.176 269 P CA -0.106 62.903 63.100 -0.151 0.000 0.894 269 P CB 0.074 31.651 31.700 -0.205 0.000 0.771 270 L N 2.027 123.199 121.223 -0.085 0.000 5.390 270 L HA -0.189 4.151 4.340 -0.001 0.000 0.335 270 L C 0.386 177.221 176.870 -0.058 0.000 1.468 270 L CA 1.640 56.441 54.840 -0.064 0.000 1.042 270 L CB -2.367 39.662 42.059 -0.051 0.000 1.579 270 L HN 0.483 nan 8.230 nan 0.000 0.333 271 Q N 1.729 121.494 119.800 -0.057 0.000 2.401 271 Q HA -0.197 4.143 4.340 -0.001 0.000 0.344 271 Q C 0.976 176.942 176.000 -0.056 0.000 1.395 271 Q CA 0.834 56.607 55.803 -0.050 0.000 0.889 271 Q CB -0.012 28.702 28.738 -0.040 0.000 1.081 271 Q HN 0.713 nan 8.270 nan 0.000 0.325 272 E N 0.507 120.669 120.200 -0.062 0.000 2.628 272 E HA -0.330 4.020 4.350 -0.001 0.000 0.255 272 E C 0.405 176.961 176.600 -0.074 0.000 1.118 272 E CA 2.666 59.025 56.400 -0.068 0.000 1.303 272 E CB -0.178 29.489 29.700 -0.055 0.000 1.142 272 E HN 0.892 nan 8.360 nan 0.000 0.450 273 Q N -2.526 117.237 119.800 -0.062 0.000 2.687 273 Q HA 0.678 5.017 4.340 -0.001 0.000 0.305 273 Q C -0.244 175.726 176.000 -0.050 0.000 1.006 273 Q CA -0.822 54.943 55.803 -0.063 0.000 0.763 273 Q CB 2.023 30.723 28.738 -0.063 0.000 1.506 273 Q HN -0.086 nan 8.270 nan 0.000 0.459 274 S N -0.661 115.010 115.700 -0.049 0.000 4.205 274 S HA 0.357 4.826 4.470 -0.001 0.000 0.268 274 S C 0.181 174.760 174.600 -0.035 0.000 1.082 274 S CA -0.382 57.795 58.200 -0.039 0.000 1.431 274 S CB 0.748 63.924 63.200 -0.041 0.000 1.370 274 S HN 0.664 nan 8.310 nan 0.000 0.740 275 K N 0.325 120.705 120.400 -0.034 0.000 2.474 275 K HA 0.306 4.625 4.320 -0.001 0.000 0.202 275 K C -0.401 176.178 176.600 -0.036 0.000 1.248 275 K CA 0.250 56.520 56.287 -0.029 0.000 0.946 275 K CB 0.415 32.903 32.500 -0.021 0.000 1.102 275 K HN 0.277 nan 8.250 nan 0.000 0.541 276 E N 1.409 121.578 120.200 -0.053 0.000 2.115 276 E HA 0.042 4.391 4.350 -0.001 0.000 0.282 276 E C 0.462 177.004 176.600 -0.096 0.000 0.987 276 E CA -0.271 56.080 56.400 -0.081 0.000 0.797 276 E CB 1.655 31.285 29.700 -0.117 0.000 1.086 276 E HN 0.051 nan 8.360 nan 0.000 0.397 277 V N 5.305 125.177 119.914 -0.070 0.000 2.223 277 V HA -0.238 3.881 4.120 -0.001 0.000 0.244 277 V C 1.787 177.834 176.094 -0.078 0.000 1.045 277 V CA 2.742 65.022 62.300 -0.033 0.000 1.000 277 V CB -0.564 31.280 31.823 0.035 0.000 0.635 277 V HN 0.813 nan 8.190 nan 0.000 0.445 278 A N -0.065 122.654 122.820 -0.169 0.000 1.927 278 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 278 A C 2.200 179.556 177.584 -0.380 0.000 1.185 278 A CA 2.590 54.456 52.037 -0.284 0.000 0.639 278 A CB -0.814 17.940 19.000 -0.411 0.000 0.820 278 A HN 0.670 nan 8.150 nan 0.000 0.451 279 I N -1.442 118.845 120.570 -0.472 0.000 2.142 279 I HA -0.264 3.905 4.170 -0.001 0.000 0.240 279 I C 2.677 178.746 176.117 -0.079 0.000 1.078 279 I CA 1.719 62.825 61.300 -0.323 0.000 1.343 279 I CB -0.320 37.533 38.000 -0.246 0.000 1.046 279 I HN 0.337 nan 8.210 nan 0.000 0.405 280 R N 1.615 122.064 120.500 -0.085 0.000 2.133 280 R HA -0.231 4.108 4.340 -0.001 0.000 0.245 280 R C 2.037 178.314 176.300 -0.038 0.000 1.137 280 R CA 2.078 58.140 56.100 -0.063 0.000 0.947 280 R CB -0.915 29.346 30.300 -0.064 0.000 0.865 280 R HN 0.227 nan 8.270 nan 0.000 0.437 281 I N 0.237 120.828 120.570 0.035 0.000 2.118 281 I HA -0.261 3.908 4.170 -0.001 0.000 0.241 281 I C 2.272 178.495 176.117 0.176 0.000 1.070 281 I CA 1.345 62.736 61.300 0.152 0.000 1.327 281 I CB -1.327 36.823 38.000 0.250 0.000 1.034 281 I HN 0.138 nan 8.210 nan 0.000 0.405 282 F N 2.318 122.293 119.950 0.041 0.000 2.161 282 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 282 F C 2.620 178.469 175.800 0.082 0.000 1.089 282 F CA 1.532 59.610 58.000 0.131 0.000 1.282 282 F CB -0.430 38.688 39.000 0.196 0.000 1.010 282 F HN 0.234 nan 8.300 nan 0.000 0.485 283 Q N -0.269 119.471 119.800 -0.100 0.000 2.167 283 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 283 Q C 2.538 178.445 176.000 -0.156 0.000 0.970 283 Q CA 1.281 56.973 55.803 -0.184 0.000 0.855 283 Q CB -1.087 27.593 28.738 -0.097 0.000 0.911 283 Q HN 0.536 nan 8.270 nan 0.000 0.438 284 G N 1.190 109.856 108.800 -0.225 0.000 2.453 284 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.215 284 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.215 284 G C 1.664 176.458 174.900 -0.177 0.000 1.201 284 G CA 0.963 45.806 45.100 -0.429 0.000 0.784 284 G HN 0.488 nan 8.290 nan 0.000 0.545 285 C N 0.081 119.372 119.300 -0.014 0.000 2.403 285 C HA -0.043 4.416 4.460 -0.001 0.000 0.282 285 C C 2.774 177.776 174.990 0.020 0.000 1.297 285 C CA 1.498 60.640 59.018 0.206 0.000 1.785 285 C CB -1.018 26.928 27.740 0.344 0.000 1.963 285 C HN 0.541 nan 8.230 nan 0.000 0.507 286 Q N -1.102 118.610 119.800 -0.148 0.000 2.033 286 Q HA -0.107 4.232 4.340 -0.001 0.000 0.196 286 Q C 2.057 178.041 176.000 -0.027 0.000 0.970 286 Q CA 1.689 57.385 55.803 -0.179 0.000 0.828 286 Q CB -0.472 28.068 28.738 -0.330 0.000 0.895 286 Q HN 0.791 nan 8.270 nan 0.000 0.440 287 F N 1.677 121.584 119.950 -0.073 0.000 2.134 287 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 287 F C 2.304 178.089 175.800 -0.025 0.000 1.097 287 F CA 1.417 59.405 58.000 -0.020 0.000 1.264 287 F CB -0.131 38.871 39.000 0.004 0.000 1.001 287 F HN -0.074 nan 8.300 nan 0.000 0.479 288 R N 0.864 121.238 120.500 -0.209 0.000 2.083 288 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 288 R C 2.328 178.461 176.300 -0.279 0.000 1.137 288 R CA 2.064 58.002 56.100 -0.269 0.000 0.951 288 R CB -1.286 29.047 30.300 0.054 0.000 0.851 288 R HN 0.313 nan 8.270 nan 0.000 0.434 289 S N -0.313 115.285 115.700 -0.170 0.000 2.374 289 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 289 S C 1.964 176.410 174.600 -0.257 0.000 1.037 289 S CA 1.455 59.550 58.200 -0.176 0.000 1.024 289 S CB -0.382 62.761 63.200 -0.094 0.000 0.861 289 S HN 0.179 nan 8.310 nan 0.000 0.456 290 V N 1.518 121.240 119.914 -0.320 0.000 2.287 290 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 290 V C 2.438 178.317 176.094 -0.358 0.000 1.053 290 V CA 2.116 64.186 62.300 -0.384 0.000 1.027 290 V CB -0.620 30.878 31.823 -0.541 0.000 0.646 290 V HN 0.551 nan 8.190 nan 0.000 0.447 291 E N 0.105 120.033 120.200 -0.452 0.000 2.153 291 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 291 E C 2.162 178.640 176.600 -0.204 0.000 0.988 291 E CA 1.206 57.402 56.400 -0.339 0.000 0.811 291 E CB -0.196 29.254 29.700 -0.417 0.000 0.746 291 E HN 0.591 nan 8.360 nan 0.000 0.466 292 A N 0.297 122.998 122.820 -0.199 0.000 1.873 292 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 292 A C 2.377 179.893 177.584 -0.114 0.000 1.186 292 A CA 1.266 53.230 52.037 -0.122 0.000 0.616 292 A CB -0.615 18.290 19.000 -0.158 0.000 0.823 292 A HN 0.213 nan 8.150 nan 0.000 0.442 293 V N 0.318 120.124 119.914 -0.180 0.000 2.392 293 V HA -0.352 3.767 4.120 -0.001 0.000 0.249 293 V C 2.637 178.667 176.094 -0.107 0.000 1.059 293 V CA 2.321 64.522 62.300 -0.166 0.000 1.051 293 V CB -1.014 30.692 31.823 -0.195 0.000 0.658 293 V HN 0.650 nan 8.190 nan 0.000 0.455 294 Q N -0.281 119.450 119.800 -0.116 0.000 2.050 294 Q HA -0.232 4.108 4.340 -0.001 0.000 0.202 294 Q C 2.303 178.258 176.000 -0.075 0.000 0.980 294 Q CA 1.902 57.652 55.803 -0.088 0.000 0.840 294 Q CB -0.210 28.468 28.738 -0.099 0.000 0.898 294 Q HN 0.715 nan 8.270 nan 0.000 0.424 295 E N 0.803 120.957 120.200 -0.076 0.000 2.017 295 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 295 E C 2.073 178.642 176.600 -0.052 0.000 0.997 295 E CA 1.056 57.384 56.400 -0.119 0.000 0.804 295 E CB -0.212 29.437 29.700 -0.085 0.000 0.757 295 E HN 0.297 nan 8.360 nan 0.000 0.448 296 I N 1.339 121.984 120.570 0.126 0.000 2.185 296 I HA -0.331 3.839 4.170 -0.001 0.000 0.246 296 I C 2.421 178.592 176.117 0.090 0.000 1.088 296 I CA 1.373 62.797 61.300 0.208 0.000 1.347 296 I CB -0.498 37.552 38.000 0.083 0.000 1.041 296 I HN 0.155 nan 8.210 nan 0.000 0.415 297 T N -0.481 114.071 114.554 -0.003 0.000 2.788 297 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 297 T C 1.809 176.483 174.700 -0.043 0.000 1.044 297 T CA 1.449 63.527 62.100 -0.036 0.000 1.139 297 T CB -0.229 68.626 68.868 -0.021 0.000 0.867 297 T HN 0.451 nan 8.240 nan 0.000 0.454 298 E N -0.368 119.804 120.200 -0.046 0.000 2.204 298 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 298 E C 1.896 178.463 176.600 -0.056 0.000 0.989 298 E CA 0.592 56.955 56.400 -0.061 0.000 0.824 298 E CB -0.105 29.536 29.700 -0.100 0.000 0.756 298 E HN 0.599 nan 8.360 nan 0.000 0.477 299 Y N 0.871 121.070 120.300 -0.168 0.000 2.133 299 Y HA -0.136 4.414 4.550 -0.001 0.000 0.287 299 Y C 2.101 177.944 175.900 -0.095 0.000 1.134 299 Y CA 1.666 59.697 58.100 -0.115 0.000 1.133 299 Y CB -0.831 37.640 38.460 0.019 0.000 0.987 299 Y HN 0.081 nan 8.280 nan 0.000 0.502 300 A N 0.904 123.532 122.820 -0.320 0.000 1.903 300 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 300 A C 2.205 179.463 177.584 -0.542 0.000 1.191 300 A CA 2.495 54.143 52.037 -0.649 0.000 0.638 300 A CB -0.783 17.676 19.000 -0.901 0.000 0.823 300 A HN 0.593 nan 8.150 nan 0.000 0.451 301 K N 0.296 120.554 120.400 -0.237 0.000 2.127 301 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 301 K C 2.201 178.812 176.600 0.019 0.000 1.047 301 K CA 1.752 58.066 56.287 0.045 0.000 0.927 301 K CB -0.337 32.193 32.500 0.050 0.000 0.716 301 K HN 0.696 nan 8.250 nan 0.000 0.450 302 S N 0.900 116.547 115.700 -0.089 0.000 2.515 302 S HA -0.013 4.457 4.470 -0.001 0.000 0.231 302 S C 0.868 175.486 174.600 0.031 0.000 0.987 302 S CA 0.010 58.206 58.200 -0.006 0.000 0.936 302 S CB -0.510 62.659 63.200 -0.051 0.000 0.766 302 S HN 0.147 nan 8.310 nan 0.000 0.528 303 I N 3.174 123.678 120.570 -0.110 0.000 2.581 303 I HA 0.188 4.357 4.170 -0.001 0.000 0.285 303 I C -2.443 173.691 176.117 0.028 0.000 1.129 303 I CA -2.097 59.164 61.300 -0.065 0.000 1.397 303 I CB 0.026 37.944 38.000 -0.137 0.000 1.399 303 I HN -0.037 nan 8.210 nan 0.000 0.537 304 P HA -0.072 nan 4.420 nan 0.000 0.251 304 P C 0.919 178.225 177.300 0.010 0.000 1.154 304 P CA 1.052 64.122 63.100 -0.050 0.000 0.805 304 P CB 0.281 31.904 31.700 -0.128 0.000 0.759 305 G N 3.314 112.130 108.800 0.027 0.000 2.313 305 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.215 305 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.215 305 G C 0.909 175.834 174.900 0.042 0.000 1.023 305 G CA 0.125 45.240 45.100 0.024 0.000 0.626 305 G HN 0.474 nan 8.290 nan 0.000 0.503 306 F N 2.432 122.361 119.950 -0.035 0.000 2.147 306 F HA -0.099 4.427 4.527 -0.001 0.000 0.301 306 F C 2.635 178.420 175.800 -0.024 0.000 1.084 306 F CA 3.342 61.323 58.000 -0.031 0.000 1.268 306 F CB -0.103 38.872 39.000 -0.042 0.000 1.009 306 F HN 0.590 nan 8.300 nan 0.000 0.486 307 V N -1.812 118.085 119.914 -0.028 0.000 3.306 307 V HA 0.009 4.128 4.120 -0.001 0.000 0.264 307 V C 1.189 177.204 176.094 -0.132 0.000 1.149 307 V CA 1.368 63.599 62.300 -0.115 0.000 1.143 307 V CB -0.878 30.968 31.823 0.039 0.000 0.767 307 V HN 0.327 nan 8.190 nan 0.000 0.476 308 N N 1.216 119.855 118.700 -0.101 0.000 2.362 308 N HA 0.321 5.060 4.740 -0.001 0.000 0.204 308 N C 0.082 175.526 175.510 -0.110 0.000 1.166 308 N CA 0.269 53.270 53.050 -0.082 0.000 0.831 308 N CB 0.254 38.712 38.487 -0.048 0.000 1.008 308 N HN 0.515 nan 8.380 nan 0.000 0.472 309 L N -0.495 120.618 121.223 -0.184 0.000 2.304 309 L HA 0.305 4.645 4.340 -0.001 0.000 0.268 309 L C 0.752 177.520 176.870 -0.170 0.000 1.010 309 L CA -1.038 53.694 54.840 -0.180 0.000 0.813 309 L CB 1.168 43.079 42.059 -0.248 0.000 1.315 309 L HN -0.029 nan 8.230 nan 0.000 0.445 310 D N 0.601 120.925 120.400 -0.126 0.000 2.472 310 D HA -0.067 4.572 4.640 -0.001 0.000 0.237 310 D C 0.702 176.929 176.300 -0.122 0.000 1.141 310 D CA -0.053 53.888 54.000 -0.098 0.000 0.875 310 D CB 1.283 42.043 40.800 -0.067 0.000 1.192 310 D HN 0.335 nan 8.370 nan 0.000 0.450 311 L N 4.777 125.945 121.223 -0.093 0.000 2.141 311 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 311 L C 1.706 178.542 176.870 -0.058 0.000 1.094 311 L CA 1.660 56.449 54.840 -0.086 0.000 0.763 311 L CB -0.741 41.287 42.059 -0.052 0.000 0.908 311 L HN 0.471 nan 8.230 nan 0.000 0.437 312 N N -0.566 118.110 118.700 -0.039 0.000 2.120 312 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 312 N C 1.388 176.892 175.510 -0.009 0.000 1.024 312 N CA 1.505 54.547 53.050 -0.014 0.000 0.852 312 N CB -0.128 38.354 38.487 -0.008 0.000 1.003 312 N HN 0.332 nan 8.380 nan 0.000 0.424 313 D N 0.629 121.008 120.400 -0.035 0.000 2.117 313 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 313 D C 1.892 178.178 176.300 -0.023 0.000 0.982 313 D CA 0.873 54.856 54.000 -0.029 0.000 0.828 313 D CB -0.274 40.493 40.800 -0.055 0.000 0.967 313 D HN 0.334 nan 8.370 nan 0.000 0.464 314 Q N 0.125 119.856 119.800 -0.116 0.000 2.096 314 Q HA -0.147 4.193 4.340 -0.001 0.000 0.208 314 Q C 2.320 178.405 176.000 0.142 0.000 0.993 314 Q CA 1.243 56.956 55.803 -0.149 0.000 0.862 314 Q CB -0.094 28.438 28.738 -0.343 0.000 0.915 314 Q HN 0.198 nan 8.270 nan 0.000 0.416 315 V N 0.568 120.531 119.914 0.082 0.000 2.427 315 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 315 V C 2.574 178.741 176.094 0.123 0.000 1.051 315 V CA 2.021 64.383 62.300 0.103 0.000 1.048 315 V CB -1.045 30.815 31.823 0.061 0.000 0.666 315 V HN 0.595 nan 8.190 nan 0.000 0.456 316 T N -1.408 113.223 114.554 0.129 0.000 2.995 316 T HA -0.037 4.313 4.350 -0.001 0.000 0.269 316 T C 1.806 176.657 174.700 0.252 0.000 1.091 316 T CA 1.033 63.258 62.100 0.209 0.000 1.128 316 T CB -0.280 68.692 68.868 0.173 0.000 0.891 316 T HN 0.385 nan 8.240 nan 0.000 0.492 317 L N 0.134 121.471 121.223 0.190 0.000 2.027 317 L HA 0.083 4.423 4.340 -0.001 0.000 0.206 317 L C 2.788 179.761 176.870 0.172 0.000 1.074 317 L CA 1.180 56.135 54.840 0.191 0.000 0.745 317 L CB -0.527 41.697 42.059 0.275 0.000 0.898 317 L HN 0.272 nan 8.230 nan 0.000 0.433 318 L N -0.182 121.139 121.223 0.163 0.000 2.056 318 L HA -0.214 4.126 4.340 -0.001 0.000 0.207 318 L C 2.682 179.571 176.870 0.030 0.000 1.078 318 L CA 1.154 56.037 54.840 0.072 0.000 0.749 318 L CB -0.576 41.526 42.059 0.073 0.000 0.901 318 L HN 0.273 nan 8.230 nan 0.000 0.433 319 K N 0.246 120.680 120.400 0.058 0.000 2.015 319 K HA -0.261 4.058 4.320 -0.001 0.000 0.216 319 K C 2.098 178.598 176.600 -0.166 0.000 1.052 319 K CA 2.278 58.526 56.287 -0.066 0.000 0.937 319 K CB -0.288 32.182 32.500 -0.050 0.000 0.719 319 K HN 0.171 nan 8.250 nan 0.000 0.446 320 Y N -0.695 119.584 120.300 -0.035 0.000 2.448 320 Y HA 0.159 4.708 4.550 -0.001 0.000 0.289 320 Y C 2.384 178.252 175.900 -0.054 0.000 1.114 320 Y CA 0.807 58.879 58.100 -0.046 0.000 1.235 320 Y CB -0.375 38.062 38.460 -0.037 0.000 1.045 320 Y HN 0.247 nan 8.280 nan 0.000 0.554 321 G N -0.575 108.282 108.800 0.095 0.000 2.448 321 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.218 321 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.218 321 G C 1.736 176.585 174.900 -0.086 0.000 1.135 321 G CA 0.878 45.977 45.100 -0.000 0.000 0.784 321 G HN 0.242 nan 8.290 nan 0.000 0.543 322 V N 0.674 120.510 119.914 -0.130 0.000 2.287 322 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 322 V C 2.495 178.328 176.094 -0.435 0.000 1.053 322 V CA 2.339 64.476 62.300 -0.272 0.000 1.027 322 V CB -0.652 30.970 31.823 -0.335 0.000 0.646 322 V HN 0.491 nan 8.190 nan 0.000 0.447 323 H N -0.456 118.433 119.070 -0.302 0.000 2.395 323 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 323 H C 2.339 177.401 175.328 -0.442 0.000 1.070 323 H CA 1.423 57.185 56.048 -0.476 0.000 1.356 323 H CB -0.003 29.521 29.762 -0.396 0.000 1.401 323 H HN 0.476 nan 8.280 nan 0.000 0.524 324 E N 0.213 120.333 120.200 -0.133 0.000 2.118 324 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 324 E C 1.765 178.279 176.600 -0.144 0.000 0.992 324 E CA 1.055 57.395 56.400 -0.100 0.000 0.804 324 E CB 0.032 29.688 29.700 -0.074 0.000 0.741 324 E HN 0.497 nan 8.360 nan 0.000 0.458 325 I N 0.453 120.910 120.570 -0.188 0.000 2.406 325 I HA -0.193 3.976 4.170 -0.001 0.000 0.249 325 I C 2.248 178.234 176.117 -0.217 0.000 1.122 325 I CA 0.601 61.794 61.300 -0.178 0.000 1.431 325 I CB -0.095 37.811 38.000 -0.158 0.000 1.087 325 I HN 0.118 nan 8.210 nan 0.000 0.424 326 I N 0.191 120.558 120.570 -0.339 0.000 2.264 326 I HA -0.344 3.826 4.170 -0.001 0.000 0.248 326 I C 2.206 178.175 176.117 -0.245 0.000 1.111 326 I CA 1.964 63.034 61.300 -0.383 0.000 1.382 326 I CB -0.322 37.312 38.000 -0.611 0.000 1.060 326 I HN 0.242 nan 8.210 nan 0.000 0.418 327 Y N -0.135 120.100 120.300 -0.107 0.000 2.516 327 Y HA -0.126 4.423 4.550 -0.001 0.000 0.291 327 Y C 2.684 178.569 175.900 -0.025 0.000 1.131 327 Y CA 0.393 58.447 58.100 -0.075 0.000 1.281 327 Y CB -0.152 38.247 38.460 -0.102 0.000 1.013 327 Y HN 0.118 nan 8.280 nan 0.000 0.554 328 T N 0.120 114.712 114.554 0.063 0.000 2.809 328 T HA -0.131 4.219 4.350 -0.001 0.000 0.260 328 T C 1.980 176.680 174.700 -0.000 0.000 1.039 328 T CA 1.025 63.113 62.100 -0.020 0.000 1.141 328 T CB -0.129 68.765 68.868 0.044 0.000 0.869 328 T HN 0.190 nan 8.240 nan 0.000 0.437 329 M N 0.839 120.416 119.600 -0.038 0.000 2.080 329 M HA -0.009 4.471 4.480 -0.001 0.000 0.260 329 M C 2.383 178.670 176.300 -0.022 0.000 1.068 329 M CA 1.214 56.468 55.300 -0.077 0.000 1.109 329 M CB -1.319 31.148 32.600 -0.222 0.000 1.342 329 M HN 0.201 nan 8.290 nan 0.000 0.405 330 L N 1.011 122.234 121.223 -0.000 0.000 2.189 330 L HA -0.129 4.210 4.340 -0.001 0.000 0.214 330 L C 2.521 179.405 176.870 0.023 0.000 1.097 330 L CA 1.803 56.657 54.840 0.022 0.000 0.764 330 L CB -0.788 41.318 42.059 0.078 0.000 0.900 330 L HN 0.257 nan 8.230 nan 0.000 0.436 331 A N -1.639 121.201 122.820 0.034 0.000 1.933 331 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 331 A C 2.375 180.010 177.584 0.084 0.000 1.175 331 A CA 1.902 53.962 52.037 0.038 0.000 0.628 331 A CB -0.860 18.159 19.000 0.032 0.000 0.814 331 A HN 0.518 nan 8.150 nan 0.000 0.444 332 S N -0.083 115.673 115.700 0.092 0.000 2.419 332 S HA -0.067 4.402 4.470 -0.001 0.000 0.235 332 S C 1.338 175.989 174.600 0.085 0.000 1.019 332 S CA 1.337 59.594 58.200 0.094 0.000 0.982 332 S CB -0.349 62.903 63.200 0.086 0.000 0.789 332 S HN 0.537 nan 8.310 nan 0.000 0.490 333 L N 0.215 121.482 121.223 0.073 0.000 2.653 333 L HA 0.337 4.676 4.340 -0.001 0.000 0.231 333 L C 0.086 177.039 176.870 0.139 0.000 1.153 333 L CA 0.056 54.952 54.840 0.093 0.000 0.933 333 L CB -0.408 41.686 42.059 0.058 0.000 1.175 333 L HN 0.230 nan 8.230 nan 0.000 0.473 334 M N 0.443 120.127 119.600 0.140 0.000 2.591 334 M HA 0.393 4.872 4.480 -0.001 0.000 0.306 334 M C -0.989 175.443 176.300 0.220 0.000 1.190 334 M CA -0.610 54.815 55.300 0.207 0.000 0.889 334 M CB 2.342 35.040 32.600 0.164 0.000 1.728 334 M HN 0.016 nan 8.290 nan 0.000 0.458 335 N N -0.256 118.614 118.700 0.284 0.000 2.455 335 N HA 0.368 5.108 4.740 -0.001 0.000 0.278 335 N C -0.162 175.476 175.510 0.213 0.000 1.291 335 N CA -1.163 52.012 53.050 0.208 0.000 0.780 335 N CB 0.814 39.410 38.487 0.180 0.000 1.520 335 N HN 0.668 nan 8.380 nan 0.000 0.486 336 K N -0.892 119.585 120.400 0.128 0.000 2.173 336 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 336 K C -0.266 176.324 176.600 -0.017 0.000 1.046 336 K CA 1.891 58.218 56.287 0.066 0.000 0.929 336 K CB -0.343 32.178 32.500 0.034 0.000 0.720 336 K HN 0.513 nan 8.250 nan 0.000 0.453 337 D N 0.537 120.975 120.400 0.064 0.000 2.340 337 D HA 0.145 4.784 4.640 -0.001 0.000 0.220 337 D C 0.893 177.218 176.300 0.041 0.000 1.039 337 D CA 0.930 54.959 54.000 0.048 0.000 0.866 337 D CB 0.949 41.834 40.800 0.141 0.000 0.913 337 D HN 0.521 nan 8.370 nan 0.000 0.523 338 G N -0.510 108.332 108.800 0.070 0.000 2.345 338 G HA2 0.289 4.248 3.960 -0.001 0.000 0.285 338 G HA3 0.289 4.248 3.960 -0.001 0.000 0.285 338 G C -2.073 172.825 174.900 -0.002 0.000 1.297 338 G CA -0.277 44.733 45.100 -0.151 0.000 0.875 338 G HN 0.092 nan 8.290 nan 0.000 0.506 339 V N -0.002 119.655 119.914 -0.428 0.000 3.007 339 V HA 0.758 4.877 4.120 -0.001 0.000 0.311 339 V C -0.334 175.614 176.094 -0.244 0.000 1.120 339 V CA -0.943 61.266 62.300 -0.151 0.000 0.980 339 V CB 1.750 33.562 31.823 -0.019 0.000 1.033 339 V HN 0.845 nan 8.190 nan 0.000 0.429 340 L N 5.940 127.209 121.223 0.078 0.000 2.436 340 L HA 0.564 4.904 4.340 -0.001 0.000 0.265 340 L C 0.085 176.958 176.870 0.005 0.000 1.168 340 L CA -0.098 54.828 54.840 0.143 0.000 0.815 340 L CB 1.132 43.293 42.059 0.170 0.000 1.109 340 L HN 0.743 nan 8.230 nan 0.000 0.462 341 I N -1.796 118.759 120.570 -0.024 0.000 3.279 341 I HA 0.464 4.634 4.170 -0.001 0.000 0.315 341 I C 0.187 176.239 176.117 -0.107 0.000 1.187 341 I CA -0.907 60.318 61.300 -0.126 0.000 0.953 341 I CB 2.026 39.870 38.000 -0.260 0.000 1.279 341 I HN 0.589 nan 8.210 nan 0.000 0.465 342 S N 2.685 118.325 115.700 -0.100 0.000 3.436 342 S HA -0.186 4.283 4.470 -0.001 0.000 0.393 342 S C 0.513 175.094 174.600 -0.032 0.000 0.914 342 S CA 1.252 59.410 58.200 -0.070 0.000 1.317 342 S CB -1.484 61.558 63.200 -0.264 0.000 0.920 342 S HN 0.992 nan 8.310 nan 0.000 0.564 343 E N -0.379 119.824 120.200 0.004 0.000 2.257 343 E HA -0.322 4.028 4.350 -0.001 0.000 0.224 343 E C 1.331 177.938 176.600 0.011 0.000 1.286 343 E CA 1.359 57.765 56.400 0.011 0.000 0.716 343 E CB -1.954 27.756 29.700 0.016 0.000 1.159 343 E HN 1.779 nan 8.360 nan 0.000 0.367 344 G N -0.278 108.532 108.800 0.016 0.000 2.317 344 G HA2 -0.437 3.522 3.960 -0.001 0.000 0.227 344 G HA3 -0.437 3.522 3.960 -0.001 0.000 0.227 344 G C 0.968 175.888 174.900 0.034 0.000 1.042 344 G CA 0.436 45.558 45.100 0.036 0.000 0.623 344 G HN 0.392 nan 8.290 nan 0.000 0.509 345 Q N 0.633 120.434 119.800 0.003 0.000 2.197 345 Q HA 0.114 4.453 4.340 -0.001 0.000 0.207 345 Q C 1.747 177.761 176.000 0.023 0.000 0.984 345 Q CA 1.352 57.154 55.803 -0.000 0.000 0.869 345 Q CB -0.112 28.601 28.738 -0.042 0.000 0.906 345 Q HN 0.733 nan 8.270 nan 0.000 0.426 346 G N -0.733 108.065 108.800 -0.003 0.000 2.820 346 G HA2 0.538 4.498 3.960 -0.001 0.000 0.291 346 G HA3 0.538 4.498 3.960 -0.001 0.000 0.291 346 G C -1.629 173.378 174.900 0.177 0.000 1.323 346 G CA -0.532 44.600 45.100 0.055 0.000 1.055 346 G HN 0.124 nan 8.290 nan 0.000 0.520 347 F N -0.302 119.649 119.950 0.002 0.000 2.651 347 F HA 0.585 5.111 4.527 -0.001 0.000 0.329 347 F C -0.817 175.015 175.800 0.054 0.000 1.186 347 F CA -0.846 57.168 58.000 0.023 0.000 1.046 347 F CB 1.967 40.970 39.000 0.005 0.000 1.296 347 F HN 0.414 nan 8.300 nan 0.000 0.497 348 M N 5.682 125.053 119.600 -0.382 0.000 2.205 348 M HA 0.352 4.831 4.480 -0.001 0.000 0.344 348 M C -0.223 175.875 176.300 -0.337 0.000 1.085 348 M CA -0.632 54.574 55.300 -0.158 0.000 1.001 348 M CB 1.658 34.296 32.600 0.064 0.000 1.626 348 M HN 0.776 nan 8.290 nan 0.000 0.442 349 T N 0.674 115.197 114.554 -0.052 0.000 2.918 349 T HA 0.207 4.556 4.350 -0.001 0.000 0.302 349 T C 1.025 175.716 174.700 -0.015 0.000 1.045 349 T CA -0.484 61.610 62.100 -0.011 0.000 1.114 349 T CB 1.128 70.087 68.868 0.153 0.000 0.965 349 T HN 0.882 nan 8.240 nan 0.000 0.540 350 R N 0.932 121.298 120.500 -0.223 0.000 2.103 350 R HA -0.159 4.181 4.340 -0.001 0.000 0.242 350 R C 2.103 178.311 176.300 -0.153 0.000 1.142 350 R CA 1.772 57.577 56.100 -0.493 0.000 0.960 350 R CB -0.186 29.612 30.300 -0.836 0.000 0.858 350 R HN 0.767 nan 8.270 nan 0.000 0.439 351 E N 0.012 120.189 120.200 -0.038 0.000 2.058 351 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 351 E C 1.732 178.407 176.600 0.126 0.000 0.997 351 E CA 1.182 57.609 56.400 0.045 0.000 0.801 351 E CB -0.517 29.233 29.700 0.083 0.000 0.746 351 E HN 0.324 nan 8.360 nan 0.000 0.450 352 F N 1.946 121.922 119.950 0.044 0.000 2.069 352 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 352 F C 2.236 178.080 175.800 0.073 0.000 1.113 352 F CA 1.327 59.363 58.000 0.060 0.000 1.214 352 F CB -0.554 38.490 39.000 0.074 0.000 0.978 352 F HN -0.091 nan 8.300 nan 0.000 0.474 353 L N 0.252 121.496 121.223 0.035 0.000 1.990 353 L HA -0.294 4.046 4.340 -0.001 0.000 0.213 353 L C 2.498 179.347 176.870 -0.035 0.000 1.072 353 L CA 2.127 56.960 54.840 -0.011 0.000 0.755 353 L CB -0.977 41.225 42.059 0.239 0.000 0.889 353 L HN 0.114 nan 8.230 nan 0.000 0.432 354 K N -0.103 120.304 120.400 0.011 0.000 2.520 354 K HA -0.139 4.181 4.320 -0.001 0.000 0.197 354 K C 1.923 178.500 176.600 -0.040 0.000 1.043 354 K CA 1.238 57.526 56.287 0.002 0.000 0.944 354 K CB 0.134 32.635 32.500 0.002 0.000 0.770 354 K HN 0.479 nan 8.250 nan 0.000 0.480 355 S N -0.212 115.436 115.700 -0.086 0.000 2.432 355 S HA 0.054 4.524 4.470 -0.001 0.000 0.203 355 S C 1.516 176.040 174.600 -0.127 0.000 0.987 355 S CA 0.233 58.380 58.200 -0.089 0.000 0.908 355 S CB -0.520 62.640 63.200 -0.066 0.000 0.883 355 S HN 0.268 nan 8.310 nan 0.000 0.577 356 L N 0.494 121.568 121.223 -0.248 0.000 3.404 356 L HA -0.423 3.917 4.340 -0.001 0.000 0.153 356 L C 2.044 178.865 176.870 -0.082 0.000 4.345 356 L CA 2.551 57.253 54.840 -0.230 0.000 0.631 356 L CB -0.864 41.077 42.059 -0.197 0.000 3.469 356 L HN 0.557 nan 8.230 nan 0.000 0.549 357 R N -3.306 117.186 120.500 -0.012 0.000 2.949 357 R HA 0.153 4.492 4.340 -0.001 0.000 0.092 357 R C 0.720 177.005 176.300 -0.025 0.000 0.509 357 R CA -0.315 55.803 56.100 0.029 0.000 0.303 357 R CB 0.199 30.591 30.300 0.154 0.000 0.347 357 R HN -0.081 nan 8.270 nan 0.000 0.316 358 K N 0.575 120.950 120.400 -0.042 0.000 2.118 358 K HA 0.235 4.555 4.320 -0.001 0.000 0.214 358 K C -1.101 175.310 176.600 -0.315 0.000 1.023 358 K CA 0.835 57.030 56.287 -0.154 0.000 0.948 358 K CB -1.177 31.239 32.500 -0.141 0.000 0.851 358 K HN 0.209 nan 8.250 nan 0.000 0.455 359 P HA 0.055 nan 4.420 nan 0.000 0.213 359 P C 1.282 178.049 177.300 -0.889 0.000 1.176 359 P CA 0.856 63.477 63.100 -0.797 0.000 0.894 359 P CB -0.192 30.840 31.700 -1.114 0.000 0.771 360 F N 0.213 119.746 119.950 -0.696 0.000 2.178 360 F HA -0.233 4.293 4.527 -0.001 0.000 0.299 360 F C 2.147 177.693 175.800 -0.423 0.000 1.045 360 F CA 1.389 58.955 58.000 -0.722 0.000 1.307 360 F CB -1.834 36.917 39.000 -0.416 0.000 1.060 360 F HN 0.005 nan 8.300 nan 0.000 0.506 361 G N -1.194 107.502 108.800 -0.173 0.000 2.956 361 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.207 361 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.207 361 G C 0.772 175.622 174.900 -0.084 0.000 1.162 361 G CA 0.395 45.437 45.100 -0.097 0.000 0.796 361 G HN 0.313 nan 8.290 nan 0.000 0.527 362 D N -0.827 119.472 120.400 -0.169 0.000 2.500 362 D HA 0.147 4.787 4.640 -0.001 0.000 0.217 362 D C 1.374 177.716 176.300 0.071 0.000 1.159 362 D CA -0.429 53.526 54.000 -0.074 0.000 0.828 362 D CB 0.143 40.863 40.800 -0.134 0.000 1.039 362 D HN 0.363 nan 8.370 nan 0.000 0.512 363 F N 0.627 120.575 119.950 -0.004 0.000 2.128 363 F HA -0.072 4.454 4.527 -0.001 0.000 0.295 363 F C 2.307 178.155 175.800 0.079 0.000 1.100 363 F CA 0.603 58.634 58.000 0.053 0.000 1.260 363 F CB 0.182 39.237 39.000 0.090 0.000 1.009 363 F HN -0.108 nan 8.300 nan 0.000 0.476 364 M N -0.595 119.181 119.600 0.294 0.000 2.476 364 M HA -0.061 4.418 4.480 -0.001 0.000 0.262 364 M C 1.833 178.243 176.300 0.183 0.000 1.111 364 M CA 0.867 56.251 55.300 0.140 0.000 1.127 364 M CB -0.875 31.825 32.600 0.168 0.000 1.376 364 M HN 0.050 nan 8.290 nan 0.000 0.465 365 E N 0.873 121.230 120.200 0.262 0.000 2.065 365 E HA -0.181 4.169 4.350 -0.001 0.000 0.201 365 E C -0.604 176.109 176.600 0.189 0.000 1.016 365 E CA 1.741 58.306 56.400 0.274 0.000 0.818 365 E CB -1.650 28.145 29.700 0.159 0.000 0.749 365 E HN 0.299 nan 8.360 nan 0.000 0.453 366 P HA -0.149 nan 4.420 nan 0.000 0.219 366 P C 1.184 178.501 177.300 0.028 0.000 1.146 366 P CA 1.517 64.651 63.100 0.056 0.000 0.808 366 P CB 0.010 31.718 31.700 0.014 0.000 0.779 367 K N -1.110 119.250 120.400 -0.066 0.000 2.001 367 K HA -0.051 4.268 4.320 -0.001 0.000 0.208 367 K C 2.022 178.581 176.600 -0.068 0.000 1.048 367 K CA 1.345 57.526 56.287 -0.177 0.000 0.932 367 K CB -1.258 31.002 32.500 -0.400 0.000 0.715 367 K HN 0.193 nan 8.250 nan 0.000 0.437 368 F N 2.490 122.470 119.950 0.049 0.000 2.171 368 F HA -0.117 4.409 4.527 -0.001 0.000 0.300 368 F C 2.503 178.338 175.800 0.058 0.000 1.090 368 F CA 1.120 59.149 58.000 0.049 0.000 1.293 368 F CB -0.353 38.672 39.000 0.042 0.000 1.013 368 F HN 0.079 nan 8.300 nan 0.000 0.486 369 E N -0.449 119.905 120.200 0.256 0.000 2.085 369 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 369 E C 2.174 178.894 176.600 0.200 0.000 0.994 369 E CA 1.335 57.849 56.400 0.191 0.000 0.801 369 E CB -0.657 29.138 29.700 0.158 0.000 0.743 369 E HN 0.453 nan 8.360 nan 0.000 0.453 370 F N 1.028 121.011 119.950 0.055 0.000 2.234 370 F HA 0.078 4.604 4.527 -0.001 0.000 0.296 370 F C 2.119 177.984 175.800 0.109 0.000 1.089 370 F CA 1.042 59.076 58.000 0.057 0.000 1.343 370 F CB -0.360 38.634 39.000 -0.010 0.000 1.040 370 F HN -0.060 nan 8.300 nan 0.000 0.498 371 A N 0.415 123.141 122.820 -0.157 0.000 1.883 371 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 371 A C 2.297 179.827 177.584 -0.091 0.000 1.186 371 A CA 2.322 54.242 52.037 -0.195 0.000 0.624 371 A CB -1.442 17.554 19.000 -0.007 0.000 0.822 371 A HN 0.274 nan 8.150 nan 0.000 0.444 372 V N -0.231 119.688 119.914 0.008 0.000 2.295 372 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 372 V C 2.490 178.574 176.094 -0.017 0.000 1.049 372 V CA 2.482 64.796 62.300 0.024 0.000 1.024 372 V CB -0.719 31.141 31.823 0.062 0.000 0.648 372 V HN 0.539 nan 8.190 nan 0.000 0.447 373 K N -0.823 119.568 120.400 -0.015 0.000 2.057 373 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 373 K C 1.996 178.558 176.600 -0.065 0.000 1.049 373 K CA 1.750 58.034 56.287 -0.006 0.000 0.931 373 K CB -0.344 32.203 32.500 0.078 0.000 0.714 373 K HN 0.398 nan 8.250 nan 0.000 0.440 374 F N 2.108 121.821 119.950 -0.396 0.000 2.084 374 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 374 F C 1.652 177.283 175.800 -0.281 0.000 1.111 374 F CA 1.404 59.123 58.000 -0.469 0.000 1.224 374 F CB -0.235 38.129 39.000 -1.061 0.000 0.991 374 F HN 0.046 nan 8.300 nan 0.000 0.471 375 N N 0.814 119.453 118.700 -0.102 0.000 2.334 375 N HA -0.173 4.566 4.740 -0.001 0.000 0.187 375 N C 1.829 177.240 175.510 -0.164 0.000 1.016 375 N CA 1.120 54.105 53.050 -0.109 0.000 0.879 375 N CB -0.745 37.735 38.487 -0.011 0.000 0.965 375 N HN 0.419 nan 8.380 nan 0.000 0.438 376 A N 0.632 123.358 122.820 -0.156 0.000 2.070 376 A HA -0.048 4.272 4.320 -0.001 0.000 0.220 376 A C 2.092 179.568 177.584 -0.179 0.000 1.159 376 A CA 0.721 52.681 52.037 -0.129 0.000 0.656 376 A CB -0.536 18.410 19.000 -0.091 0.000 0.800 376 A HN 0.267 nan 8.150 nan 0.000 0.453 377 L N -0.819 120.223 121.223 -0.303 0.000 2.465 377 L HA -0.054 4.286 4.340 -0.001 0.000 0.224 377 L C 0.108 176.806 176.870 -0.286 0.000 1.145 377 L CA 0.473 55.109 54.840 -0.340 0.000 0.834 377 L CB -0.700 41.039 42.059 -0.534 0.000 0.944 377 L HN 0.475 nan 8.230 nan 0.000 0.451 378 E N 1.092 121.159 120.200 -0.222 0.000 2.230 378 E HA -0.210 4.139 4.350 -0.001 0.000 0.206 378 E C -0.403 176.148 176.600 -0.081 0.000 1.309 378 E CA 0.103 56.435 56.400 -0.113 0.000 0.697 378 E CB -1.429 28.247 29.700 -0.040 0.000 1.146 378 E HN 0.451 nan 8.360 nan 0.000 0.363 379 L N 1.183 122.306 121.223 -0.167 0.000 2.379 379 L HA 0.413 4.753 4.340 -0.001 0.000 0.269 379 L C 0.650 177.516 176.870 -0.007 0.000 1.084 379 L CA -0.634 54.139 54.840 -0.112 0.000 0.802 379 L CB 0.754 42.671 42.059 -0.237 0.000 1.175 379 L HN 0.166 nan 8.230 nan 0.000 0.448 380 D N -1.669 118.747 120.400 0.027 0.000 2.419 380 D HA 0.172 4.811 4.640 -0.001 0.000 0.234 380 D C 0.271 176.574 176.300 0.005 0.000 1.014 380 D CA -0.683 53.334 54.000 0.028 0.000 0.919 380 D CB 1.060 41.865 40.800 0.009 0.000 1.366 380 D HN 0.365 nan 8.370 nan 0.000 0.490 381 D N 0.337 120.779 120.400 0.070 0.000 2.345 381 D HA -0.309 4.331 4.640 -0.001 0.000 0.190 381 D C 1.838 178.026 176.300 -0.187 0.000 1.024 381 D CA 2.509 56.533 54.000 0.041 0.000 0.893 381 D CB -0.321 40.736 40.800 0.429 0.000 0.907 381 D HN 0.560 nan 8.370 nan 0.000 0.452 382 S N 0.433 115.998 115.700 -0.224 0.000 2.383 382 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 382 S C 1.523 176.018 174.600 -0.174 0.000 1.026 382 S CA 1.046 59.004 58.200 -0.405 0.000 0.981 382 S CB 0.005 62.740 63.200 -0.775 0.000 0.818 382 S HN 0.124 nan 8.310 nan 0.000 0.472 383 D N 2.105 122.440 120.400 -0.108 0.000 2.085 383 D HA 0.031 4.671 4.640 -0.001 0.000 0.199 383 D C 2.122 178.437 176.300 0.025 0.000 0.981 383 D CA 1.128 55.117 54.000 -0.018 0.000 0.834 383 D CB -0.538 40.257 40.800 -0.008 0.000 0.992 383 D HN 0.354 nan 8.370 nan 0.000 0.457 384 L N 1.205 122.424 121.223 -0.007 0.000 2.089 384 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 384 L C 2.623 179.501 176.870 0.012 0.000 1.079 384 L CA 1.274 56.166 54.840 0.085 0.000 0.758 384 L CB -0.470 41.634 42.059 0.074 0.000 0.891 384 L HN -0.015 nan 8.230 nan 0.000 0.433 385 A N 0.264 122.913 122.820 -0.284 0.000 1.902 385 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 385 A C 2.152 179.853 177.584 0.195 0.000 1.181 385 A CA 1.615 53.559 52.037 -0.155 0.000 0.623 385 A CB -0.477 18.397 19.000 -0.210 0.000 0.818 385 A HN 0.348 nan 8.150 nan 0.000 0.443 386 I N -1.729 118.942 120.570 0.170 0.000 2.286 386 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 386 I C 2.371 178.643 176.117 0.259 0.000 1.104 386 I CA 1.180 62.608 61.300 0.214 0.000 1.397 386 I CB -1.588 36.516 38.000 0.174 0.000 1.072 386 I HN 0.381 nan 8.210 nan 0.000 0.417 387 F N 2.552 122.573 119.950 0.118 0.000 2.126 387 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 387 F C 2.444 178.326 175.800 0.136 0.000 1.096 387 F CA 1.466 59.545 58.000 0.133 0.000 1.255 387 F CB -0.268 38.817 39.000 0.142 0.000 0.997 387 F HN -0.120 nan 8.300 nan 0.000 0.479 388 I N 0.605 121.222 120.570 0.078 0.000 2.286 388 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 388 I C 2.675 178.835 176.117 0.072 0.000 1.115 388 I CA 1.435 62.732 61.300 -0.005 0.000 1.392 388 I CB -2.027 36.028 38.000 0.091 0.000 1.065 388 I HN 0.256 nan 8.210 nan 0.000 0.418 389 A N 0.399 123.335 122.820 0.194 0.000 1.930 389 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 389 A C 2.535 180.138 177.584 0.031 0.000 1.175 389 A CA 1.341 53.456 52.037 0.131 0.000 0.627 389 A CB -0.808 18.277 19.000 0.141 0.000 0.815 389 A HN 0.228 nan 8.150 nan 0.000 0.443 390 V N 0.485 120.405 119.914 0.010 0.000 2.295 390 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 390 V C 2.421 178.464 176.094 -0.084 0.000 1.049 390 V CA 2.142 64.435 62.300 -0.013 0.000 1.024 390 V CB -0.723 31.111 31.823 0.019 0.000 0.648 390 V HN 0.595 nan 8.190 nan 0.000 0.447 391 I N -0.464 119.978 120.570 -0.214 0.000 2.248 391 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 391 I C 2.233 178.293 176.117 -0.095 0.000 1.107 391 I CA 1.821 62.993 61.300 -0.213 0.000 1.373 391 I CB -0.367 37.433 38.000 -0.333 0.000 1.055 391 I HN 0.279 nan 8.210 nan 0.000 0.418 392 I N 0.039 120.572 120.570 -0.061 0.000 2.162 392 I HA -0.204 3.965 4.170 -0.001 0.000 0.238 392 I C 1.253 177.388 176.117 0.031 0.000 1.076 392 I CA 0.795 62.082 61.300 -0.022 0.000 1.353 392 I CB -0.160 37.797 38.000 -0.072 0.000 1.063 392 I HN 0.098 nan 8.210 nan 0.000 0.408 393 L N 1.882 123.128 121.223 0.039 0.000 2.858 393 L HA 0.046 4.385 4.340 -0.001 0.000 0.243 393 L C 1.551 178.441 176.870 0.033 0.000 1.416 393 L CA 0.636 55.517 54.840 0.069 0.000 1.182 393 L CB -1.257 40.848 42.059 0.076 0.000 1.564 393 L HN 0.212 nan 8.230 nan 0.000 0.436 394 S N 0.820 116.529 115.700 0.015 0.000 2.331 394 S HA 0.110 4.579 4.470 -0.001 0.000 0.208 394 S C 1.646 176.241 174.600 -0.009 0.000 1.032 394 S CA 1.231 59.427 58.200 -0.007 0.000 0.991 394 S CB 0.078 63.262 63.200 -0.027 0.000 0.980 394 S HN 0.726 nan 8.310 nan 0.000 0.433 395 G N 1.167 109.954 108.800 -0.022 0.000 2.211 395 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.201 395 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.201 395 G C 0.013 174.883 174.900 -0.050 0.000 0.997 395 G CA 0.367 45.450 45.100 -0.027 0.000 0.652 395 G HN 0.573 nan 8.290 nan 0.000 0.500 396 D N 0.298 120.658 120.400 -0.068 0.000 2.501 396 D HA 0.189 4.829 4.640 -0.001 0.000 0.226 396 D C 0.412 176.617 176.300 -0.157 0.000 1.198 396 D CA -0.395 53.553 54.000 -0.087 0.000 0.830 396 D CB 0.610 41.371 40.800 -0.066 0.000 1.014 396 D HN 0.174 nan 8.370 nan 0.000 0.496 397 R N 1.730 122.117 120.500 -0.190 0.000 2.308 397 R HA 0.310 4.650 4.340 -0.001 0.000 0.305 397 R C -2.514 173.555 176.300 -0.385 0.000 1.053 397 R CA -2.362 53.515 56.100 -0.372 0.000 0.957 397 R CB -0.220 29.916 30.300 -0.274 0.000 1.022 397 R HN -0.083 nan 8.270 nan 0.000 0.461 398 P HA -0.037 nan 4.420 nan 0.000 0.253 398 P C 0.646 177.861 177.300 -0.142 0.000 1.170 398 P CA 1.197 64.101 63.100 -0.326 0.000 0.806 398 P CB 0.080 31.576 31.700 -0.340 0.000 0.775 399 G N 2.498 111.250 108.800 -0.080 0.000 2.175 399 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 399 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 399 G C 0.106 174.989 174.900 -0.028 0.000 0.982 399 G CA -0.599 44.483 45.100 -0.029 0.000 0.641 399 G HN 0.457 nan 8.290 nan 0.000 0.527 400 L N 1.360 122.554 121.223 -0.049 0.000 2.628 400 L HA 0.081 4.421 4.340 -0.001 0.000 0.274 400 L C 2.263 179.117 176.870 -0.028 0.000 1.209 400 L CA -0.197 54.622 54.840 -0.036 0.000 0.930 400 L CB 0.193 42.225 42.059 -0.044 0.000 1.183 400 L HN 0.174 nan 8.230 nan 0.000 0.492 401 L N 2.555 123.765 121.223 -0.022 0.000 1.948 401 L HA -0.112 4.227 4.340 -0.001 0.000 0.212 401 L C 1.249 178.105 176.870 -0.023 0.000 1.074 401 L CA 1.299 56.127 54.840 -0.021 0.000 0.753 401 L CB -0.337 41.710 42.059 -0.020 0.000 0.888 401 L HN 0.684 nan 8.230 nan 0.000 0.432 402 N N 0.061 118.745 118.700 -0.027 0.000 2.678 402 N HA 0.131 4.870 4.740 -0.001 0.000 0.231 402 N C 0.513 176.008 175.510 -0.025 0.000 1.038 402 N CA -0.043 52.992 53.050 -0.026 0.000 0.932 402 N CB 1.486 39.957 38.487 -0.028 0.000 1.176 402 N HN -0.110 nan 8.380 nan 0.000 0.511 403 V N 3.102 123.003 119.914 -0.023 0.000 2.407 403 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 403 V C 2.524 178.609 176.094 -0.014 0.000 1.055 403 V CA 1.262 63.550 62.300 -0.021 0.000 1.049 403 V CB -0.354 31.456 31.823 -0.023 0.000 0.662 403 V HN 0.583 nan 8.190 nan 0.000 0.455 404 K N 0.662 121.054 120.400 -0.013 0.000 2.015 404 K HA -0.180 4.139 4.320 -0.001 0.000 0.216 404 K C 0.123 176.719 176.600 -0.006 0.000 1.052 404 K CA 2.597 58.879 56.287 -0.008 0.000 0.937 404 K CB -1.693 30.802 32.500 -0.009 0.000 0.719 404 K HN 0.415 nan 8.250 nan 0.000 0.446 405 P HA -0.135 nan 4.420 nan 0.000 0.218 405 P C 1.787 179.086 177.300 -0.002 0.000 1.148 405 P CA 1.242 64.337 63.100 -0.010 0.000 0.822 405 P CB -0.152 31.535 31.700 -0.021 0.000 0.784 406 I N 0.370 120.939 120.570 -0.002 0.000 2.286 406 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 406 I C 2.387 178.517 176.117 0.021 0.000 1.115 406 I CA 1.536 62.844 61.300 0.014 0.000 1.392 406 I CB -0.573 37.434 38.000 0.011 0.000 1.065 406 I HN 0.028 nan 8.210 nan 0.000 0.418 407 E N 0.512 120.720 120.200 0.013 0.000 2.158 407 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 407 E C 1.429 178.042 176.600 0.022 0.000 0.982 407 E CA 0.855 57.266 56.400 0.017 0.000 0.823 407 E CB -0.063 29.644 29.700 0.011 0.000 0.766 407 E HN 0.467 nan 8.360 nan 0.000 0.468 408 D N 0.806 121.217 120.400 0.017 0.000 2.219 408 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 408 D C 1.828 178.142 176.300 0.024 0.000 0.970 408 D CA 0.609 54.619 54.000 0.018 0.000 0.851 408 D CB 0.056 40.862 40.800 0.010 0.000 0.943 408 D HN 0.129 nan 8.370 nan 0.000 0.488 409 I N 0.578 121.165 120.570 0.028 0.000 2.162 409 I HA -0.177 3.993 4.170 -0.001 0.000 0.238 409 I C 2.388 178.532 176.117 0.046 0.000 1.076 409 I CA 1.008 62.330 61.300 0.037 0.000 1.353 409 I CB -1.073 36.957 38.000 0.051 0.000 1.063 409 I HN 0.081 nan 8.210 nan 0.000 0.408 410 Q N 0.509 120.339 119.800 0.049 0.000 2.181 410 Q HA -0.285 4.054 4.340 -0.001 0.000 0.205 410 Q C 1.800 177.841 176.000 0.068 0.000 0.980 410 Q CA 2.158 57.995 55.803 0.057 0.000 0.862 410 Q CB -0.045 28.721 28.738 0.047 0.000 0.905 410 Q HN 0.476 nan 8.270 nan 0.000 0.429 411 D N -0.058 120.375 120.400 0.056 0.000 2.123 411 D HA -0.201 4.439 4.640 -0.001 0.000 0.196 411 D C 1.574 177.913 176.300 0.064 0.000 0.992 411 D CA 1.686 55.722 54.000 0.060 0.000 0.833 411 D CB -0.172 40.654 40.800 0.042 0.000 0.954 411 D HN 0.190 nan 8.370 nan 0.000 0.455 412 N N -1.116 117.615 118.700 0.051 0.000 2.250 412 N HA 0.024 4.764 4.740 -0.001 0.000 0.181 412 N C 1.783 177.329 175.510 0.061 0.000 1.017 412 N CA 0.572 53.649 53.050 0.045 0.000 0.866 412 N CB -0.017 38.488 38.487 0.029 0.000 0.985 412 N HN 0.223 nan 8.380 nan 0.000 0.429 413 L N -0.053 121.215 121.223 0.075 0.000 1.994 413 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 413 L C 2.064 179.016 176.870 0.136 0.000 1.071 413 L CA 0.884 55.783 54.840 0.099 0.000 0.745 413 L CB -0.580 41.538 42.059 0.098 0.000 0.892 413 L HN 0.196 nan 8.230 nan 0.000 0.431 414 L N -0.623 120.697 121.223 0.163 0.000 2.043 414 L HA -0.283 4.056 4.340 -0.001 0.000 0.212 414 L C 2.756 179.745 176.870 0.198 0.000 1.075 414 L CA 1.396 56.397 54.840 0.269 0.000 0.752 414 L CB -0.449 41.773 42.059 0.271 0.000 0.891 414 L HN 0.350 nan 8.230 nan 0.000 0.432 415 Q N -0.876 118.985 119.800 0.101 0.000 2.124 415 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 415 Q C 2.350 178.336 176.000 -0.024 0.000 0.977 415 Q CA 1.516 57.328 55.803 0.015 0.000 0.850 415 Q CB -0.096 28.654 28.738 0.021 0.000 0.901 415 Q HN 0.595 nan 8.270 nan 0.000 0.429 416 A N 0.506 123.341 122.820 0.026 0.000 1.855 416 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 416 A C 1.950 179.540 177.584 0.011 0.000 1.191 416 A CA 1.102 53.152 52.037 0.023 0.000 0.613 416 A CB -0.735 18.301 19.000 0.060 0.000 0.829 416 A HN 0.396 nan 8.150 nan 0.000 0.442 417 L N 0.242 121.508 121.223 0.072 0.000 2.079 417 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 417 L C 2.271 179.086 176.870 -0.092 0.000 1.081 417 L CA 2.680 57.585 54.840 0.108 0.000 0.752 417 L CB -0.643 41.614 42.059 0.329 0.000 0.896 417 L HN 0.635 nan 8.230 nan 0.000 0.433 418 E N -1.071 118.884 120.200 -0.408 0.000 2.077 418 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 418 E C 2.169 178.540 176.600 -0.382 0.000 0.989 418 E CA 1.410 57.288 56.400 -0.868 0.000 0.800 418 E CB -0.204 28.837 29.700 -1.097 0.000 0.746 418 E HN 0.431 nan 8.360 nan 0.000 0.452 419 L N 1.148 122.242 121.223 -0.216 0.000 2.027 419 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 419 L C 2.449 179.270 176.870 -0.081 0.000 1.074 419 L CA 1.996 56.762 54.840 -0.123 0.000 0.745 419 L CB -0.790 41.222 42.059 -0.078 0.000 0.898 419 L HN 0.154 nan 8.230 nan 0.000 0.433 420 Q N -0.107 119.658 119.800 -0.059 0.000 2.014 420 Q HA -0.232 4.107 4.340 -0.001 0.000 0.207 420 Q C 2.128 178.127 176.000 -0.002 0.000 0.993 420 Q CA 2.643 58.430 55.803 -0.026 0.000 0.850 420 Q CB -0.740 27.997 28.738 -0.002 0.000 0.916 420 Q HN 0.595 nan 8.270 nan 0.000 0.417 421 L N 0.474 121.698 121.223 0.002 0.000 2.079 421 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 421 L C 2.705 179.608 176.870 0.055 0.000 1.081 421 L CA 1.872 56.746 54.840 0.056 0.000 0.752 421 L CB -0.792 41.270 42.059 0.006 0.000 0.896 421 L HN 0.368 nan 8.230 nan 0.000 0.433 422 K N 1.090 121.473 120.400 -0.028 0.000 1.978 422 K HA -0.211 4.108 4.320 -0.001 0.000 0.214 422 K C 2.161 178.754 176.600 -0.012 0.000 1.049 422 K CA 1.650 57.920 56.287 -0.029 0.000 0.939 422 K CB -0.260 32.199 32.500 -0.069 0.000 0.721 422 K HN 0.227 nan 8.250 nan 0.000 0.441 423 L N 0.784 121.990 121.223 -0.028 0.000 2.079 423 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 423 L C 2.188 179.022 176.870 -0.060 0.000 1.081 423 L CA 1.393 56.209 54.840 -0.040 0.000 0.752 423 L CB -0.461 41.571 42.059 -0.045 0.000 0.896 423 L HN 0.329 nan 8.230 nan 0.000 0.433 424 N N -1.411 117.259 118.700 -0.051 0.000 2.353 424 N HA -0.047 4.693 4.740 -0.001 0.000 0.185 424 N C -0.383 174.864 175.510 -0.438 0.000 1.098 424 N CA 0.387 53.327 53.050 -0.182 0.000 0.872 424 N CB 0.223 38.634 38.487 -0.128 0.000 0.970 424 N HN 0.338 nan 8.380 nan 0.000 0.467 425 H N -2.227 116.808 119.070 -0.057 0.000 2.696 425 H HA 0.260 4.816 4.556 -0.001 0.000 0.221 425 H C -2.099 173.204 175.328 -0.042 0.000 1.399 425 H CA -1.041 54.976 56.048 -0.051 0.000 1.408 425 H CB 1.323 31.051 29.762 -0.056 0.000 1.853 425 H HN 0.082 nan 8.280 nan 0.000 0.546 426 P HA -0.142 nan 4.420 nan 0.000 0.222 426 P C 0.860 178.169 177.300 0.015 0.000 1.147 426 P CA 1.110 64.215 63.100 0.008 0.000 0.790 426 P CB 0.494 32.184 31.700 -0.017 0.000 0.780 427 E N -1.489 118.726 120.200 0.025 0.000 2.476 427 E HA 0.112 4.461 4.350 -0.001 0.000 0.196 427 E C 0.247 176.864 176.600 0.028 0.000 1.029 427 E CA 0.173 56.584 56.400 0.019 0.000 0.896 427 E CB -0.002 29.704 29.700 0.010 0.000 1.012 427 E HN 0.019 nan 8.360 nan 0.000 0.475 428 S N 1.497 117.226 115.700 0.049 0.000 2.464 428 S HA 0.158 4.627 4.470 -0.001 0.000 0.313 428 S C -0.084 174.522 174.600 0.009 0.000 1.078 428 S CA -0.284 57.929 58.200 0.023 0.000 1.096 428 S CB 0.295 63.503 63.200 0.013 0.000 1.032 428 S HN 0.057 nan 8.310 nan 0.000 0.498 429 S N 4.171 119.873 115.700 0.003 0.000 2.488 429 S HA 0.131 4.600 4.470 -0.001 0.000 0.278 429 S C 0.465 175.071 174.600 0.009 0.000 1.259 429 S CA 0.041 58.245 58.200 0.008 0.000 1.061 429 S CB -0.074 63.129 63.200 0.005 0.000 0.910 429 S HN 0.811 nan 8.310 nan 0.000 0.491 430 Q N 1.862 121.680 119.800 0.029 0.000 2.494 430 Q HA -0.198 4.141 4.340 -0.001 0.000 0.272 430 Q C 0.543 176.566 176.000 0.038 0.000 1.145 430 Q CA 0.623 56.455 55.803 0.050 0.000 0.943 430 Q CB -2.067 26.690 28.738 0.031 0.000 1.338 430 Q HN 0.795 nan 8.270 nan 0.000 0.492 431 L N -0.627 120.607 121.223 0.018 0.000 2.083 431 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 431 L C 1.799 178.684 176.870 0.025 0.000 1.083 431 L CA 2.072 56.886 54.840 -0.043 0.000 0.752 431 L CB -0.526 41.456 42.059 -0.129 0.000 0.899 431 L HN 0.358 nan 8.230 nan 0.000 0.433 432 F N 0.666 120.569 119.950 -0.078 0.000 2.025 432 F HA -0.271 4.256 4.527 -0.001 0.000 0.297 432 F C 2.401 178.186 175.800 -0.026 0.000 1.132 432 F CA 1.848 59.821 58.000 -0.045 0.000 1.191 432 F CB -1.129 37.863 39.000 -0.013 0.000 0.963 432 F HN 0.161 nan 8.300 nan 0.000 0.481 433 A N 0.134 122.928 122.820 -0.044 0.000 1.908 433 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 433 A C 2.286 179.810 177.584 -0.101 0.000 1.181 433 A CA 1.986 53.935 52.037 -0.147 0.000 0.627 433 A CB -0.769 18.205 19.000 -0.044 0.000 0.818 433 A HN 0.509 nan 8.150 nan 0.000 0.445 434 K N -1.004 119.360 120.400 -0.060 0.000 2.097 434 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 434 K C 1.916 178.475 176.600 -0.068 0.000 1.049 434 K CA 1.397 57.651 56.287 -0.056 0.000 0.933 434 K CB -0.368 32.094 32.500 -0.065 0.000 0.717 434 K HN 0.414 nan 8.250 nan 0.000 0.442 435 L N 1.497 122.647 121.223 -0.121 0.000 2.056 435 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 435 L C 1.872 178.712 176.870 -0.050 0.000 1.078 435 L CA 1.418 56.153 54.840 -0.174 0.000 0.749 435 L CB -0.303 41.571 42.059 -0.308 0.000 0.901 435 L HN 0.105 nan 8.230 nan 0.000 0.433 436 L N -0.971 120.208 121.223 -0.073 0.000 2.046 436 L HA -0.258 4.082 4.340 -0.001 0.000 0.208 436 L C 2.625 179.523 176.870 0.047 0.000 1.077 436 L CA 1.485 56.320 54.840 -0.008 0.000 0.747 436 L CB -0.713 41.231 42.059 -0.191 0.000 0.896 436 L HN 0.375 nan 8.230 nan 0.000 0.432 437 Q N -0.153 119.655 119.800 0.014 0.000 2.135 437 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 437 Q C 2.067 178.126 176.000 0.099 0.000 0.981 437 Q CA 1.096 56.923 55.803 0.041 0.000 0.856 437 Q CB -0.062 28.691 28.738 0.025 0.000 0.902 437 Q HN 0.273 nan 8.270 nan 0.000 0.425 438 K N 0.382 120.878 120.400 0.160 0.000 2.360 438 K HA -0.079 4.241 4.320 -0.001 0.000 0.201 438 K C 1.692 178.431 176.600 0.231 0.000 1.046 438 K CA 0.896 57.357 56.287 0.289 0.000 0.940 438 K CB -0.122 32.672 32.500 0.490 0.000 0.748 438 K HN 0.390 nan 8.250 nan 0.000 0.465 439 M N 0.392 120.114 119.600 0.203 0.000 2.358 439 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 439 M C 2.067 178.384 176.300 0.028 0.000 1.064 439 M CA 1.766 57.149 55.300 0.138 0.000 1.093 439 M CB -0.528 32.150 32.600 0.130 0.000 1.401 439 M HN 0.223 nan 8.290 nan 0.000 0.440 440 T N -2.682 111.888 114.554 0.027 0.000 2.770 440 T HA -0.113 4.237 4.350 -0.001 0.000 0.263 440 T C 1.141 175.810 174.700 -0.052 0.000 1.039 440 T CA 1.604 63.701 62.100 -0.005 0.000 1.142 440 T CB -0.599 68.276 68.868 0.012 0.000 0.868 440 T HN 0.258 nan 8.240 nan 0.000 0.435 441 D N 1.592 121.952 120.400 -0.067 0.000 2.158 441 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 441 D C 2.003 178.081 176.300 -0.371 0.000 0.995 441 D CA 0.984 54.882 54.000 -0.170 0.000 0.846 441 D CB -0.439 40.291 40.800 -0.118 0.000 0.941 441 D HN 0.367 nan 8.370 nan 0.000 0.456 442 L N 0.179 121.159 121.223 -0.405 0.000 1.994 442 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 442 L C 2.571 179.348 176.870 -0.155 0.000 1.071 442 L CA 1.016 55.635 54.840 -0.368 0.000 0.745 442 L CB -0.384 41.535 42.059 -0.233 0.000 0.892 442 L HN 0.005 nan 8.230 nan 0.000 0.431 443 R N -0.008 120.439 120.500 -0.087 0.000 2.083 443 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 443 R C 2.289 178.575 176.300 -0.022 0.000 1.137 443 R CA 1.463 57.546 56.100 -0.029 0.000 0.951 443 R CB -0.645 29.647 30.300 -0.013 0.000 0.851 443 R HN 0.340 nan 8.270 nan 0.000 0.434 444 Q N 0.400 120.173 119.800 -0.044 0.000 2.061 444 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 444 Q C 2.080 178.063 176.000 -0.029 0.000 0.984 444 Q CA 1.212 56.998 55.803 -0.028 0.000 0.846 444 Q CB -0.292 28.426 28.738 -0.033 0.000 0.902 444 Q HN 0.213 nan 8.270 nan 0.000 0.421 445 I N -0.521 119.998 120.570 -0.085 0.000 2.099 445 I HA -0.254 3.916 4.170 -0.001 0.000 0.239 445 I C 2.202 178.326 176.117 0.011 0.000 1.066 445 I CA 1.030 62.265 61.300 -0.108 0.000 1.324 445 I CB -1.510 36.336 38.000 -0.257 0.000 1.037 445 I HN 0.039 nan 8.210 nan 0.000 0.401 446 V N 0.871 120.835 119.914 0.082 0.000 2.220 446 V HA -0.362 3.757 4.120 -0.001 0.000 0.250 446 V C 2.589 178.764 176.094 0.135 0.000 1.056 446 V CA 2.703 65.094 62.300 0.151 0.000 1.016 446 V CB -1.185 30.687 31.823 0.081 0.000 0.639 446 V HN 0.463 nan 8.190 nan 0.000 0.446 447 T N -0.548 114.053 114.554 0.079 0.000 2.569 447 T HA -0.295 4.054 4.350 -0.001 0.000 0.263 447 T C 1.878 176.631 174.700 0.088 0.000 1.074 447 T CA 1.927 64.072 62.100 0.074 0.000 1.176 447 T CB -0.468 68.428 68.868 0.046 0.000 0.863 447 T HN 0.697 nan 8.240 nan 0.000 0.410 448 E N -0.264 119.977 120.200 0.068 0.000 2.279 448 E HA -0.339 4.010 4.350 -0.001 0.000 0.205 448 E C 1.910 178.569 176.600 0.098 0.000 1.028 448 E CA 1.690 58.128 56.400 0.064 0.000 0.830 448 E CB -0.117 29.610 29.700 0.046 0.000 0.736 448 E HN 0.652 nan 8.360 nan 0.000 0.478 449 H N -0.790 118.299 119.070 0.031 0.000 2.355 449 H HA 0.018 4.574 4.556 -0.001 0.000 0.303 449 H C 2.006 177.359 175.328 0.042 0.000 1.061 449 H CA 1.572 57.640 56.048 0.032 0.000 1.368 449 H CB -0.091 29.698 29.762 0.046 0.000 1.412 449 H HN 0.022 nan 8.280 nan 0.000 0.523 450 V N 0.975 120.976 119.914 0.145 0.000 2.332 450 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 450 V C 2.335 178.430 176.094 0.002 0.000 1.055 450 V CA 2.198 64.565 62.300 0.112 0.000 1.038 450 V CB -0.602 31.344 31.823 0.204 0.000 0.651 450 V HN 0.527 nan 8.190 nan 0.000 0.450 451 Q N -0.678 119.133 119.800 0.018 0.000 2.014 451 Q HA -0.266 4.074 4.340 -0.001 0.000 0.207 451 Q C 2.396 178.374 176.000 -0.037 0.000 0.993 451 Q CA 2.133 57.934 55.803 -0.004 0.000 0.850 451 Q CB -0.363 28.378 28.738 0.005 0.000 0.916 451 Q HN 0.539 nan 8.270 nan 0.000 0.417 452 L N 0.162 121.360 121.223 -0.041 0.000 2.043 452 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 452 L C 2.344 179.196 176.870 -0.029 0.000 1.075 452 L CA 0.741 55.571 54.840 -0.018 0.000 0.752 452 L CB -0.273 41.856 42.059 0.118 0.000 0.891 452 L HN 0.271 nan 8.230 nan 0.000 0.432 453 L N -0.728 120.412 121.223 -0.139 0.000 1.970 453 L HA -0.295 4.044 4.340 -0.001 0.000 0.212 453 L C 2.671 179.492 176.870 -0.081 0.000 1.071 453 L CA 1.790 56.542 54.840 -0.147 0.000 0.751 453 L CB -0.840 41.031 42.059 -0.313 0.000 0.889 453 L HN 0.289 nan 8.230 nan 0.000 0.432 454 Q N -0.793 118.960 119.800 -0.077 0.000 2.173 454 Q HA -0.218 4.122 4.340 -0.001 0.000 0.208 454 Q C 2.329 178.299 176.000 -0.050 0.000 0.989 454 Q CA 1.862 57.636 55.803 -0.049 0.000 0.872 454 Q CB -0.746 27.974 28.738 -0.030 0.000 0.909 454 Q HN 0.425 nan 8.270 nan 0.000 0.420 455 V N 1.231 121.103 119.914 -0.071 0.000 2.343 455 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 455 V C 2.253 178.282 176.094 -0.108 0.000 1.051 455 V CA 1.262 63.505 62.300 -0.095 0.000 1.036 455 V CB -0.465 31.277 31.823 -0.135 0.000 0.654 455 V HN 0.290 nan 8.190 nan 0.000 0.451 456 I N 0.246 120.747 120.570 -0.115 0.000 2.454 456 I HA -0.209 3.961 4.170 -0.001 0.000 0.254 456 I C 2.264 178.382 176.117 0.002 0.000 1.156 456 I CA 1.457 62.703 61.300 -0.090 0.000 1.433 456 I CB -1.314 36.673 38.000 -0.021 0.000 1.082 456 I HN 0.385 nan 8.210 nan 0.000 0.432 457 K N 1.577 121.977 120.400 0.001 0.000 2.585 457 K HA -0.136 4.183 4.320 -0.001 0.000 0.194 457 K C 1.433 178.037 176.600 0.007 0.000 1.037 457 K CA 0.941 57.237 56.287 0.015 0.000 0.964 457 K CB 0.223 32.722 32.500 -0.001 0.000 0.787 457 K HN 0.383 nan 8.250 nan 0.000 0.488 458 K N -2.075 118.320 120.400 -0.008 0.000 2.567 458 K HA -0.012 4.308 4.320 -0.001 0.000 0.199 458 K C 1.833 178.428 176.600 -0.009 0.000 1.412 458 K CA 0.617 56.898 56.287 -0.009 0.000 1.020 458 K CB 0.103 32.590 32.500 -0.021 0.000 1.487 458 K HN -0.005 nan 8.250 nan 0.000 0.531 459 T N 1.284 115.822 114.554 -0.026 0.000 2.833 459 T HA -0.090 4.259 4.350 -0.001 0.000 0.269 459 T C 0.352 175.065 174.700 0.022 0.000 1.054 459 T CA 1.195 63.281 62.100 -0.025 0.000 1.135 459 T CB 0.042 68.861 68.868 -0.081 0.000 0.869 459 T HN -0.015 nan 8.240 nan 0.000 0.466 460 E N 1.925 122.154 120.200 0.048 0.000 2.683 460 E HA 0.202 4.551 4.350 -0.001 0.000 0.224 460 E C 1.125 177.767 176.600 0.069 0.000 1.046 460 E CA -0.042 56.411 56.400 0.089 0.000 0.811 460 E CB 0.819 30.623 29.700 0.175 0.000 1.296 460 E HN 0.588 nan 8.360 nan 0.000 0.421 461 T N -1.580 113.001 114.554 0.044 0.000 2.897 461 T HA -0.182 4.168 4.350 -0.001 0.000 0.271 461 T C 0.926 175.647 174.700 0.035 0.000 1.084 461 T CA 1.388 63.508 62.100 0.033 0.000 1.123 461 T CB -0.011 68.869 68.868 0.021 0.000 0.865 461 T HN 0.195 nan 8.240 nan 0.000 0.496 462 D N -0.239 120.186 120.400 0.042 0.000 2.367 462 D HA 0.163 4.803 4.640 -0.001 0.000 0.207 462 D C 0.824 177.150 176.300 0.044 0.000 1.034 462 D CA -0.267 53.754 54.000 0.035 0.000 0.861 462 D CB -0.391 40.424 40.800 0.026 0.000 0.943 462 D HN 0.412 nan 8.370 nan 0.000 0.515 463 M N 2.139 121.783 119.600 0.074 0.000 2.200 463 M HA 0.129 4.608 4.480 -0.001 0.000 0.355 463 M C -0.298 176.047 176.300 0.074 0.000 1.283 463 M CA -0.220 55.136 55.300 0.093 0.000 1.124 463 M CB 0.764 33.471 32.600 0.179 0.000 1.625 463 M HN -0.079 nan 8.290 nan 0.000 0.463 464 S N 6.284 122.010 115.700 0.043 0.000 2.537 464 S HA 0.625 5.094 4.470 -0.001 0.000 0.275 464 S C -0.546 174.066 174.600 0.021 0.000 1.272 464 S CA -0.993 57.218 58.200 0.018 0.000 1.050 464 S CB 0.679 63.870 63.200 -0.014 0.000 0.961 464 S HN 0.719 nan 8.310 nan 0.000 0.496 465 L N 2.829 124.066 121.223 0.024 0.000 2.334 465 L HA 0.431 4.770 4.340 -0.001 0.000 0.276 465 L C 0.506 177.411 176.870 0.057 0.000 1.014 465 L CA -0.968 53.894 54.840 0.036 0.000 0.815 465 L CB 1.029 43.109 42.059 0.035 0.000 1.268 465 L HN 0.734 nan 8.230 nan 0.000 0.428 466 H N 3.649 122.721 119.070 0.004 0.000 2.929 466 H HA 0.052 4.607 4.556 -0.001 0.000 0.317 466 H C -1.810 173.544 175.328 0.042 0.000 1.031 466 H CA -1.103 54.961 56.048 0.028 0.000 1.466 466 H CB 1.683 31.468 29.762 0.038 0.000 1.482 466 H HN 0.370 nan 8.280 nan 0.000 0.561 467 P HA -0.297 nan 4.420 nan 0.000 0.214 467 P C 2.054 179.468 177.300 0.190 0.000 1.164 467 P CA 0.956 64.135 63.100 0.131 0.000 0.942 467 P CB 0.197 31.943 31.700 0.076 0.000 0.791 468 L N -1.046 120.336 121.223 0.266 0.000 1.978 468 L HA -0.212 4.127 4.340 -0.001 0.000 0.218 468 L C 2.124 179.079 176.870 0.141 0.000 1.075 468 L CA 2.267 57.198 54.840 0.151 0.000 0.767 468 L CB -1.654 40.453 42.059 0.080 0.000 0.890 468 L HN -0.017 nan 8.230 nan 0.000 0.434 469 L N -0.048 121.279 121.223 0.172 0.000 2.189 469 L HA -0.254 4.085 4.340 -0.001 0.000 0.214 469 L C 2.735 179.817 176.870 0.353 0.000 1.097 469 L CA 1.682 56.675 54.840 0.255 0.000 0.764 469 L CB -0.902 41.288 42.059 0.218 0.000 0.900 469 L HN 0.479 nan 8.230 nan 0.000 0.436 470 Q N -1.213 118.724 119.800 0.228 0.000 2.096 470 Q HA -0.191 4.148 4.340 -0.001 0.000 0.197 470 Q C 1.876 177.984 176.000 0.179 0.000 0.964 470 Q CA 0.961 56.884 55.803 0.200 0.000 0.838 470 Q CB 0.139 28.945 28.738 0.114 0.000 0.906 470 Q HN 0.336 nan 8.270 nan 0.000 0.444 471 E N -0.029 120.244 120.200 0.120 0.000 2.478 471 E HA -0.103 4.246 4.350 -0.001 0.000 0.198 471 E C 1.238 177.843 176.600 0.009 0.000 1.046 471 E CA 0.506 56.944 56.400 0.062 0.000 0.870 471 E CB 0.034 29.763 29.700 0.047 0.000 0.818 471 E HN 0.342 nan 8.360 nan 0.000 0.527 472 I N -0.195 120.388 120.570 0.021 0.000 2.339 472 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 472 I C 1.335 177.249 176.117 -0.339 0.000 1.096 472 I CA 1.083 62.285 61.300 -0.163 0.000 1.408 472 I CB -0.975 36.950 38.000 -0.125 0.000 1.092 472 I HN 0.198 nan 8.210 nan 0.000 0.423 473 Y N 1.079 121.333 120.300 -0.077 0.000 2.516 473 Y HA -0.040 4.509 4.550 -0.001 0.000 0.291 473 Y C 1.248 177.105 175.900 -0.071 0.000 1.131 473 Y CA -0.090 57.955 58.100 -0.093 0.000 1.281 473 Y CB -0.334 38.092 38.460 -0.058 0.000 1.013 473 Y HN -0.061 nan 8.280 nan 0.000 0.554 474 K N 2.522 122.963 120.400 0.068 0.000 2.320 474 K HA -0.137 4.182 4.320 -0.001 0.000 0.269 474 K C -0.185 176.425 176.600 0.017 0.000 1.182 474 K CA 0.585 56.900 56.287 0.046 0.000 1.190 474 K CB -1.161 31.361 32.500 0.037 0.000 0.850 474 K HN 0.340 nan 8.250 nan 0.000 0.467 475 D N 1.644 122.067 120.400 0.038 0.000 3.012 475 D HA -0.283 4.357 4.640 -0.001 0.000 0.222 475 D C 0.416 176.738 176.300 0.038 0.000 1.167 475 D CA 0.686 54.711 54.000 0.043 0.000 0.854 475 D CB -1.378 39.452 40.800 0.049 0.000 1.107 475 D HN 0.510 nan 8.370 nan 0.000 0.421 476 L N 0.000 121.213 121.223 -0.017 0.000 2.949 476 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 476 L CB 0.000 41.922 42.059 -0.228 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502