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 1zoq_1_A DATA FIRST_RESID 196 DATA SEQUENCE LVPGEEWEFE VTAFYRGRQV FQQTISCPEG LRLVGSEVGD RTLPGWPVTL DATA SEQUENCE PDPGMSLTDR GVMSYVRHVL SCLGGGLALW RAGQWLWAQR LGHCHTYWAV DATA SEQUENCE SEELLPNSGH GPDGEVPKDK EGGVFDLGPF IVDLITFTEG SGRSPRYALW DATA SEQUENCE FCVGESWPQD QPWTKRLVMV KVVPTCLRAL VEMARVGGAS S 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 196 L HA 0.000 nan 4.340 nan 0.000 0.249 196 L C 0.000 176.867 176.870 -0.006 0.000 1.165 196 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 196 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 197 V N 4.421 124.341 119.914 0.009 0.000 2.407 197 V HA 0.534 4.654 4.120 -0.000 0.000 0.278 197 V C -1.828 174.276 176.094 0.016 0.000 1.037 197 V CA -1.309 60.998 62.300 0.012 0.000 0.900 197 V CB 1.361 33.193 31.823 0.015 0.000 0.983 197 V HN 0.017 nan 8.190 nan 0.000 0.459 198 P HA 0.426 nan 4.420 nan 0.000 0.271 198 P C 0.423 177.731 177.300 0.014 0.000 1.216 198 P CA 0.685 63.793 63.100 0.013 0.000 0.776 198 P CB 1.417 33.123 31.700 0.010 0.000 0.881 199 G N 2.151 110.960 108.800 0.014 0.000 2.425 199 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.177 199 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.177 199 G C 0.100 175.005 174.900 0.008 0.000 0.999 199 G CA -0.379 44.731 45.100 0.016 0.000 0.723 199 G HN 0.561 nan 8.290 nan 0.000 0.491 200 E N 0.601 120.791 120.200 -0.017 0.000 3.157 200 E HA 0.225 4.575 4.350 -0.000 0.000 0.203 200 E C -0.015 176.516 176.600 -0.116 0.000 0.982 200 E CA -0.367 55.972 56.400 -0.102 0.000 1.217 200 E CB 1.039 30.665 29.700 -0.124 0.000 1.123 200 E HN 0.528 nan 8.360 nan 0.000 0.457 201 E N 0.964 121.163 120.200 -0.001 0.000 2.289 201 E HA 0.108 4.458 4.350 -0.000 0.000 0.278 201 E C -1.058 175.632 176.600 0.150 0.000 1.032 201 E CA -0.391 56.038 56.400 0.049 0.000 0.854 201 E CB 0.686 30.413 29.700 0.045 0.000 1.046 201 E HN 0.063 nan 8.360 nan 0.000 0.409 202 W N 2.973 124.161 121.300 -0.187 0.000 2.785 202 W HA 0.258 4.917 4.660 -0.001 0.000 0.333 202 W C -0.330 175.795 176.519 -0.655 0.000 1.062 202 W CA -1.037 56.041 57.345 -0.446 0.000 1.233 202 W CB 1.364 30.448 29.460 -0.627 0.000 1.413 202 W HN 0.540 nan 8.180 nan 0.000 0.489 203 E N 2.710 122.683 120.200 -0.377 0.000 2.259 203 E HA 0.434 4.783 4.350 -0.000 0.000 0.281 203 E C -1.409 174.884 176.600 -0.513 0.000 1.027 203 E CA -0.143 56.052 56.400 -0.342 0.000 0.838 203 E CB 0.613 30.180 29.700 -0.221 0.000 1.066 203 E HN 0.200 nan 8.360 nan 0.000 0.401 204 F N 2.243 122.189 119.950 -0.006 0.000 2.520 204 F HA 0.257 4.784 4.527 -0.000 0.000 0.322 204 F C 0.243 176.023 175.800 -0.033 0.000 1.103 204 F CA -0.941 57.049 58.000 -0.017 0.000 0.926 204 F CB 1.786 40.813 39.000 0.045 0.000 1.154 204 F HN 0.441 nan 8.300 nan 0.000 0.453 205 E N 2.850 123.131 120.200 0.135 0.000 2.109 205 E HA 0.484 4.834 4.350 -0.000 0.000 0.278 205 E C -1.622 175.012 176.600 0.056 0.000 0.954 205 E CA -0.478 55.950 56.400 0.046 0.000 0.779 205 E CB 1.341 31.033 29.700 -0.012 0.000 1.093 205 E HN 0.461 nan 8.360 nan 0.000 0.401 206 V N 4.504 124.450 119.914 0.054 0.000 2.370 206 V HA 0.318 4.438 4.120 -0.000 0.000 0.279 206 V C -0.174 175.936 176.094 0.026 0.000 1.029 206 V CA -0.476 61.869 62.300 0.075 0.000 0.870 206 V CB 1.656 33.590 31.823 0.186 0.000 0.984 206 V HN 0.721 nan 8.190 nan 0.000 0.451 207 T N 4.426 118.963 114.554 -0.029 0.000 2.840 207 T HA 0.721 5.071 4.350 -0.000 0.000 0.287 207 T C -0.116 174.467 174.700 -0.195 0.000 0.991 207 T CA -0.311 61.692 62.100 -0.162 0.000 0.964 207 T CB 1.612 70.342 68.868 -0.229 0.000 0.954 207 T HN 0.874 nan 8.240 nan 0.000 0.438 208 A N 3.097 125.788 122.820 -0.214 0.000 2.337 208 A HA 0.901 5.221 4.320 -0.000 0.000 0.329 208 A C -1.179 176.152 177.584 -0.422 0.000 1.146 208 A CA -0.662 51.284 52.037 -0.153 0.000 0.800 208 A CB 0.563 19.524 19.000 -0.065 0.000 1.220 208 A HN 0.729 nan 8.150 nan 0.000 0.472 209 F N 1.376 121.421 119.950 0.158 0.000 2.507 209 F HA 0.449 4.975 4.527 -0.000 0.000 0.328 209 F C -1.047 174.950 175.800 0.329 0.000 1.136 209 F CA -0.462 57.671 58.000 0.222 0.000 0.930 209 F CB 1.594 40.892 39.000 0.497 0.000 1.166 209 F HN 0.428 nan 8.300 nan 0.000 0.436 210 Y N 2.211 122.707 120.300 0.327 0.000 2.454 210 Y HA 0.459 5.009 4.550 -0.000 0.000 0.345 210 Y C 0.745 176.759 175.900 0.190 0.000 0.970 210 Y CA -1.856 56.377 58.100 0.222 0.000 1.204 210 Y CB 0.886 39.436 38.460 0.150 0.000 1.122 210 Y HN 0.575 nan 8.280 nan 0.000 0.514 211 R N 2.020 122.711 120.500 0.319 0.000 3.267 211 R HA -0.194 4.146 4.340 -0.000 0.000 0.254 211 R C 1.022 177.370 176.300 0.079 0.000 0.993 211 R CA 0.928 57.117 56.100 0.148 0.000 0.670 211 R CB -1.581 28.780 30.300 0.102 0.000 1.125 211 R HN 1.162 nan 8.270 nan 0.000 0.434 212 G N -0.759 108.096 108.800 0.091 0.000 2.189 212 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.267 212 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.267 212 G C 0.190 175.180 174.900 0.151 0.000 0.975 212 G CA 0.549 45.571 45.100 -0.130 0.000 0.644 212 G HN 0.464 nan 8.290 nan 0.000 0.537 213 R N 0.650 121.326 120.500 0.294 0.000 2.229 213 R HA 0.331 4.671 4.340 -0.000 0.000 0.332 213 R C 0.411 176.909 176.300 0.329 0.000 0.989 213 R CA -0.526 55.742 56.100 0.279 0.000 0.842 213 R CB 0.764 31.169 30.300 0.175 0.000 1.119 213 R HN 0.468 nan 8.270 nan 0.000 0.456 214 Q N 2.766 122.766 119.800 0.333 0.000 2.289 214 Q HA 0.055 4.395 4.340 -0.000 0.000 0.273 214 Q C 0.552 176.497 176.000 -0.093 0.000 1.029 214 Q CA 0.093 55.869 55.803 -0.045 0.000 0.896 214 Q CB 0.810 29.525 28.738 -0.038 0.000 1.182 214 Q HN 0.599 nan 8.270 nan 0.000 0.385 215 V N 2.067 121.848 119.914 -0.222 0.000 3.398 215 V HA 0.496 4.615 4.120 -0.000 0.000 0.298 215 V C -0.472 175.588 176.094 -0.057 0.000 1.496 215 V CA -0.338 61.862 62.300 -0.167 0.000 1.044 215 V CB 0.054 31.662 31.823 -0.358 0.000 0.880 215 V HN 0.619 nan 8.190 nan 0.000 0.443 216 F N 0.703 120.469 119.950 -0.307 0.000 2.708 216 F HA 0.696 5.222 4.527 -0.000 0.000 0.309 216 F C -1.363 174.305 175.800 -0.219 0.000 1.120 216 F CA -0.315 57.553 58.000 -0.221 0.000 0.978 216 F CB 1.724 40.598 39.000 -0.210 0.000 1.283 216 F HN 0.104 nan 8.300 nan 0.000 0.439 217 Q N 5.105 124.380 119.800 -0.876 0.000 2.364 217 Q HA 0.332 4.672 4.340 -0.000 0.000 0.251 217 Q C -2.143 173.425 176.000 -0.719 0.000 0.927 217 Q CA -0.531 54.902 55.803 -0.617 0.000 0.924 217 Q CB 2.055 30.603 28.738 -0.317 0.000 1.419 217 Q HN 0.850 nan 8.270 nan 0.000 0.427 218 Q N 1.748 121.223 119.800 -0.542 0.000 2.416 218 Q HA 0.634 4.974 4.340 -0.000 0.000 0.281 218 Q C -1.622 174.316 176.000 -0.104 0.000 1.067 218 Q CA -0.499 55.112 55.803 -0.319 0.000 0.809 218 Q CB 2.701 31.261 28.738 -0.296 0.000 1.418 218 Q HN 0.541 nan 8.270 nan 0.000 0.411 219 T N 3.421 117.935 114.554 -0.067 0.000 2.809 219 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 219 T C -1.002 173.687 174.700 -0.019 0.000 0.992 219 T CA -0.321 61.762 62.100 -0.028 0.000 0.957 219 T CB 0.394 69.227 68.868 -0.059 0.000 0.942 219 T HN 0.430 nan 8.240 nan 0.000 0.439 220 I N 1.806 122.392 120.570 0.026 0.000 2.582 220 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 220 I C 0.021 176.131 176.117 -0.012 0.000 1.066 220 I CA -0.621 60.663 61.300 -0.025 0.000 1.053 220 I CB 2.359 40.361 38.000 0.004 0.000 1.241 220 I HN 0.477 nan 8.210 nan 0.000 0.421 221 S N 4.808 120.448 115.700 -0.099 0.000 2.601 221 S HA 0.576 5.045 4.470 -0.000 0.000 0.312 221 S C -1.055 173.490 174.600 -0.091 0.000 1.107 221 S CA -0.388 57.765 58.200 -0.079 0.000 1.129 221 S CB 0.417 63.559 63.200 -0.098 0.000 0.982 221 S HN 0.791 nan 8.310 nan 0.000 0.469 222 C N 8.018 127.320 119.300 0.004 0.000 2.441 222 C HA 0.706 5.166 4.460 -0.000 0.000 0.318 222 C C -1.257 173.790 174.990 0.095 0.000 1.222 222 C CA -2.123 56.903 59.018 0.013 0.000 1.474 222 C CB 1.344 29.128 27.740 0.074 0.000 2.125 222 C HN 0.718 nan 8.230 nan 0.000 0.479 223 P HA -0.120 nan 4.420 nan 0.000 0.218 223 P C 0.551 177.908 177.300 0.096 0.000 1.148 223 P CA 1.658 64.799 63.100 0.069 0.000 0.822 223 P CB 0.192 31.914 31.700 0.037 0.000 0.784 224 E N -0.174 120.089 120.200 0.105 0.000 2.419 224 E HA 0.305 4.655 4.350 -0.000 0.000 0.190 224 E C 1.055 177.745 176.600 0.149 0.000 1.040 224 E CA -0.027 56.415 56.400 0.069 0.000 0.900 224 E CB -0.154 29.562 29.700 0.027 0.000 1.054 224 E HN 0.196 nan 8.360 nan 0.000 0.462 225 G N 1.486 110.457 108.800 0.285 0.000 2.698 225 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.233 225 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.233 225 G C -0.415 174.680 174.900 0.325 0.000 1.352 225 G CA -0.058 45.297 45.100 0.425 0.000 0.879 225 G HN 0.209 nan 8.290 nan 0.000 0.567 226 L N -3.394 117.982 121.223 0.255 0.000 2.301 226 L HA 1.042 5.382 4.340 -0.000 0.000 0.249 226 L C 0.011 176.943 176.870 0.103 0.000 1.069 226 L CA -1.477 53.483 54.840 0.200 0.000 0.865 226 L CB 1.697 43.886 42.059 0.216 0.000 1.467 226 L HN 0.865 nan 8.230 nan 0.000 0.419 227 R N 0.758 121.299 120.500 0.068 0.000 2.515 227 R HA 0.625 4.965 4.340 -0.000 0.000 0.291 227 R C -1.600 174.683 176.300 -0.027 0.000 1.046 227 R CA -0.656 55.445 56.100 0.002 0.000 0.914 227 R CB 1.957 32.247 30.300 -0.017 0.000 1.191 227 R HN 0.612 nan 8.270 nan 0.000 0.435 228 L N 4.695 125.877 121.223 -0.067 0.000 2.295 228 L HA 0.322 4.662 4.340 -0.000 0.000 0.288 228 L C 0.499 177.324 176.870 -0.075 0.000 1.079 228 L CA -0.699 54.096 54.840 -0.075 0.000 0.830 228 L CB 0.577 42.574 42.059 -0.105 0.000 1.200 228 L HN 0.342 nan 8.230 nan 0.000 0.438 229 V N -0.180 119.687 119.914 -0.078 0.000 2.975 229 V HA 0.824 4.944 4.120 -0.000 0.000 0.318 229 V C 0.655 176.704 176.094 -0.076 0.000 1.077 229 V CA -0.333 61.922 62.300 -0.076 0.000 1.000 229 V CB 1.693 33.467 31.823 -0.083 0.000 1.066 229 V HN 0.686 nan 8.190 nan 0.000 0.452 230 G N 0.445 109.209 108.800 -0.059 0.000 3.774 230 G HA2 0.604 4.564 3.960 -0.000 0.000 0.287 230 G HA3 0.604 4.564 3.960 -0.000 0.000 0.287 230 G C 0.093 174.965 174.900 -0.047 0.000 1.030 230 G CA 0.404 45.474 45.100 -0.049 0.000 0.824 230 G HN 0.821 nan 8.290 nan 0.000 0.518 231 S N -0.667 115.001 115.700 -0.054 0.000 2.843 231 S HA 0.290 4.760 4.470 -0.000 0.000 0.301 231 S C 0.933 175.501 174.600 -0.053 0.000 1.206 231 S CA -0.269 57.903 58.200 -0.047 0.000 0.875 231 S CB 1.044 64.220 63.200 -0.040 0.000 1.248 231 S HN 0.324 nan 8.310 nan 0.000 0.555 232 E N 0.474 120.647 120.200 -0.045 0.000 2.395 232 E HA -0.181 4.169 4.350 -0.000 0.000 0.214 232 E C 0.070 176.634 176.600 -0.061 0.000 1.076 232 E CA 1.361 57.734 56.400 -0.046 0.000 0.855 232 E CB -0.867 28.810 29.700 -0.039 0.000 0.745 232 E HN 0.502 nan 8.360 nan 0.000 0.485 233 V N -0.554 119.313 119.914 -0.078 0.000 5.979 233 V HA -0.178 3.942 4.120 -0.000 0.000 0.296 233 V C 0.816 176.850 176.094 -0.100 0.000 0.582 233 V CA 0.799 63.034 62.300 -0.108 0.000 0.932 233 V CB -1.935 29.813 31.823 -0.124 0.000 1.005 233 V HN 0.651 nan 8.190 nan 0.000 0.511 234 G N 1.854 110.600 108.800 -0.089 0.000 2.449 234 G HA2 0.299 4.259 3.960 -0.000 0.000 0.192 234 G HA3 0.299 4.259 3.960 -0.000 0.000 0.192 234 G C 0.173 175.027 174.900 -0.077 0.000 1.776 234 G CA 0.211 45.265 45.100 -0.075 0.000 0.699 234 G HN 0.872 nan 8.290 nan 0.000 0.745 235 D N 1.375 121.736 120.400 -0.066 0.000 3.465 235 D HA -0.101 4.538 4.640 -0.000 0.000 0.252 235 D C 0.922 177.177 176.300 -0.076 0.000 1.399 235 D CA -0.027 53.935 54.000 -0.063 0.000 0.946 235 D CB 0.724 41.490 40.800 -0.057 0.000 1.183 235 D HN 0.149 nan 8.370 nan 0.000 0.622 236 R N 2.353 122.810 120.500 -0.072 0.000 2.240 236 R HA -0.074 4.265 4.340 -0.000 0.000 0.203 236 R C 1.893 178.152 176.300 -0.069 0.000 1.011 236 R CA 1.068 57.121 56.100 -0.079 0.000 1.007 236 R CB -0.768 29.489 30.300 -0.072 0.000 0.911 236 R HN 0.673 nan 8.270 nan 0.000 0.468 237 T N -1.074 113.443 114.554 -0.061 0.000 2.848 237 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 237 T C 1.058 175.716 174.700 -0.069 0.000 1.081 237 T CA 0.608 62.673 62.100 -0.058 0.000 1.125 237 T CB -0.121 68.716 68.868 -0.051 0.000 0.848 237 T HN -0.083 nan 8.240 nan 0.000 0.503 238 L N 3.054 124.231 121.223 -0.076 0.000 2.350 238 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 238 L C -1.870 174.944 176.870 -0.094 0.000 1.099 238 L CA -2.072 52.715 54.840 -0.087 0.000 0.808 238 L CB 0.810 42.819 42.059 -0.084 0.000 1.149 238 L HN 0.189 nan 8.230 nan 0.000 0.442 239 P HA 0.451 nan 4.420 nan 0.000 0.279 239 P C -0.319 176.925 177.300 -0.094 0.000 1.252 239 P CA -0.098 62.931 63.100 -0.118 0.000 0.811 239 P CB 1.622 33.210 31.700 -0.187 0.000 1.035 240 G N 0.390 109.172 108.800 -0.029 0.000 2.712 240 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 240 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 240 G C -1.162 173.813 174.900 0.126 0.000 1.181 240 G CA -0.859 44.278 45.100 0.061 0.000 0.762 240 G HN 0.610 nan 8.290 nan 0.000 0.641 241 W N 4.490 125.805 121.300 0.025 0.000 2.356 241 W HA 0.444 5.104 4.660 -0.000 0.000 0.311 241 W C -1.868 174.667 176.519 0.027 0.000 1.328 241 W CA -1.526 55.837 57.345 0.031 0.000 1.251 241 W CB 1.170 30.665 29.460 0.059 0.000 1.280 241 W HN 0.545 nan 8.180 nan 0.000 0.524 242 P HA 0.069 nan 4.420 nan 0.000 0.276 242 P C -0.887 176.329 177.300 -0.140 0.000 1.243 242 P CA 0.129 63.096 63.100 -0.223 0.000 0.768 242 P CB 1.545 33.070 31.700 -0.291 0.000 0.856 243 V N 4.431 124.352 119.914 0.012 0.000 2.350 243 V HA 0.205 4.324 4.120 -0.000 0.000 0.285 243 V C 0.541 176.610 176.094 -0.042 0.000 1.014 243 V CA -0.292 62.066 62.300 0.097 0.000 0.831 243 V CB 1.316 33.253 31.823 0.190 0.000 1.000 243 V HN 0.476 nan 8.190 nan 0.000 0.433 244 T N 6.744 121.256 114.554 -0.070 0.000 2.761 244 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 244 T C 0.132 174.608 174.700 -0.373 0.000 0.934 244 T CA -0.188 61.819 62.100 -0.156 0.000 1.091 244 T CB 0.393 69.209 68.868 -0.087 0.000 0.896 244 T HN 0.341 nan 8.240 nan 0.000 0.515 245 L N 6.571 127.586 121.223 -0.347 0.000 2.416 245 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 245 L C -1.433 175.312 176.870 -0.208 0.000 1.161 245 L CA -1.920 52.656 54.840 -0.440 0.000 0.845 245 L CB 0.290 42.269 42.059 -0.134 0.000 1.119 245 L HN 0.383 nan 8.230 nan 0.000 0.464 246 P HA -0.022 nan 4.420 nan 0.000 0.272 246 P C -0.819 176.590 177.300 0.182 0.000 1.223 246 P CA -0.406 62.714 63.100 0.033 0.000 0.784 246 P CB 0.828 32.574 31.700 0.076 0.000 0.923 247 D N 3.049 123.518 120.400 0.114 0.000 2.425 247 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 247 D C -1.022 175.381 176.300 0.171 0.000 1.147 247 D CA -1.454 52.602 54.000 0.092 0.000 0.879 247 D CB 0.897 41.723 40.800 0.042 0.000 1.179 247 D HN 0.230 nan 8.370 nan 0.000 0.456 248 P HA -0.083 nan 4.420 nan 0.000 0.231 248 P C 1.183 178.570 177.300 0.144 0.000 1.158 248 P CA 0.512 63.737 63.100 0.208 0.000 0.763 248 P CB 0.135 31.832 31.700 -0.003 0.000 0.805 249 G N 1.626 110.480 108.800 0.090 0.000 2.402 249 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 249 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 249 G C 1.446 176.389 174.900 0.072 0.000 1.162 249 G CA 0.721 45.861 45.100 0.066 0.000 0.777 249 G HN 0.384 nan 8.290 nan 0.000 0.539 250 M N -0.308 119.340 119.600 0.080 0.000 2.682 250 M HA 0.400 4.880 4.480 -0.000 0.000 0.235 250 M C 1.335 177.679 176.300 0.074 0.000 1.114 250 M CA 0.870 56.212 55.300 0.070 0.000 1.053 250 M CB 0.354 32.994 32.600 0.066 0.000 1.599 250 M HN 0.065 nan 8.290 nan 0.000 0.520 251 S N -0.121 115.635 115.700 0.093 0.000 3.265 251 S HA 0.405 4.875 4.470 -0.000 0.000 0.259 251 S C 0.519 175.176 174.600 0.095 0.000 1.089 251 S CA -0.500 57.753 58.200 0.087 0.000 0.811 251 S CB 0.555 63.809 63.200 0.089 0.000 0.858 251 S HN 0.337 nan 8.310 nan 0.000 0.452 252 L N 2.414 123.711 121.223 0.124 0.000 2.436 252 L HA 0.288 4.628 4.340 -0.000 0.000 0.265 252 L C 1.708 178.627 176.870 0.081 0.000 1.168 252 L CA 0.223 55.132 54.840 0.115 0.000 0.815 252 L CB 0.933 43.080 42.059 0.145 0.000 1.109 252 L HN 0.418 nan 8.230 nan 0.000 0.462 253 T N -3.833 110.762 114.554 0.067 0.000 3.026 253 T HA 0.004 4.354 4.350 -0.000 0.000 0.245 253 T C 0.610 175.339 174.700 0.049 0.000 1.004 253 T CA -0.329 61.801 62.100 0.051 0.000 1.069 253 T CB 0.075 68.968 68.868 0.042 0.000 1.005 253 T HN 0.511 nan 8.240 nan 0.000 0.472 254 D N 1.658 122.090 120.400 0.053 0.000 2.487 254 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 254 D C 0.890 177.224 176.300 0.057 0.000 1.154 254 D CA 0.109 54.140 54.000 0.051 0.000 0.876 254 D CB 0.832 41.663 40.800 0.053 0.000 1.161 254 D HN 0.277 nan 8.370 nan 0.000 0.478 255 R N 2.363 122.894 120.500 0.052 0.000 2.210 255 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 255 R C 1.975 178.316 176.300 0.069 0.000 1.010 255 R CA 0.594 56.724 56.100 0.050 0.000 1.008 255 R CB 0.196 30.517 30.300 0.036 0.000 0.923 255 R HN 0.518 nan 8.270 nan 0.000 0.469 256 G N 0.291 109.145 108.800 0.090 0.000 2.403 256 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 256 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 256 G C 1.359 176.398 174.900 0.233 0.000 1.154 256 G CA 0.265 45.455 45.100 0.149 0.000 0.784 256 G HN 0.069 nan 8.290 nan 0.000 0.538 257 V N 1.134 121.142 119.914 0.158 0.000 2.453 257 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 257 V C 2.856 179.032 176.094 0.135 0.000 1.048 257 V CA 1.665 64.057 62.300 0.153 0.000 1.049 257 V CB -0.372 31.501 31.823 0.084 0.000 0.672 257 V HN 0.349 nan 8.190 nan 0.000 0.457 258 M N -0.357 119.295 119.600 0.087 0.000 2.202 258 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 258 M C 2.490 178.798 176.300 0.012 0.000 1.063 258 M CA 1.965 57.286 55.300 0.035 0.000 1.097 258 M CB -0.502 32.116 32.600 0.030 0.000 1.382 258 M HN 0.435 nan 8.290 nan 0.000 0.413 259 S N -0.139 115.590 115.700 0.049 0.000 2.354 259 S HA -0.180 4.290 4.470 -0.000 0.000 0.219 259 S C 1.744 176.353 174.600 0.014 0.000 1.035 259 S CA 1.479 59.670 58.200 -0.016 0.000 1.037 259 S CB -0.344 62.844 63.200 -0.019 0.000 0.956 259 S HN 0.453 nan 8.310 nan 0.000 0.428 260 Y N 1.196 121.548 120.300 0.086 0.000 2.128 260 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 260 Y C 2.631 178.557 175.900 0.044 0.000 1.154 260 Y CA 1.423 59.590 58.100 0.113 0.000 1.149 260 Y CB -0.826 37.671 38.460 0.061 0.000 0.976 260 Y HN 0.101 nan 8.280 nan 0.000 0.505 261 V N 0.371 120.349 119.914 0.108 0.000 2.332 261 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 261 V C 2.336 178.361 176.094 -0.116 0.000 1.055 261 V CA 1.948 64.187 62.300 -0.101 0.000 1.038 261 V CB -0.524 31.082 31.823 -0.362 0.000 0.651 261 V HN 0.392 nan 8.190 nan 0.000 0.450 262 R N -1.274 119.159 120.500 -0.112 0.000 2.096 262 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 262 R C 2.275 178.494 176.300 -0.135 0.000 1.127 262 R CA 1.391 57.402 56.100 -0.149 0.000 0.968 262 R CB -0.479 29.699 30.300 -0.203 0.000 0.861 262 R HN 0.626 nan 8.270 nan 0.000 0.440 263 H N 0.009 119.053 119.070 -0.045 0.000 2.326 263 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 263 H C 2.340 177.670 175.328 0.003 0.000 1.081 263 H CA 1.356 57.386 56.048 -0.030 0.000 1.334 263 H CB -0.181 29.549 29.762 -0.052 0.000 1.385 263 H HN -0.050 nan 8.280 nan 0.000 0.504 264 V N 1.612 121.615 119.914 0.149 0.000 2.233 264 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 264 V C 2.899 179.030 176.094 0.062 0.000 1.050 264 V CA 1.662 64.027 62.300 0.109 0.000 1.010 264 V CB -0.832 31.049 31.823 0.098 0.000 0.637 264 V HN 0.272 nan 8.190 nan 0.000 0.444 265 L N -0.041 121.187 121.223 0.009 0.000 2.189 265 L HA -0.204 4.135 4.340 -0.000 0.000 0.214 265 L C 2.618 179.488 176.870 0.001 0.000 1.097 265 L CA 1.771 56.606 54.840 -0.008 0.000 0.764 265 L CB -0.585 41.446 42.059 -0.047 0.000 0.900 265 L HN 0.380 nan 8.230 nan 0.000 0.436 266 S N -1.196 114.512 115.700 0.013 0.000 2.414 266 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 266 S C 1.781 176.419 174.600 0.063 0.000 1.022 266 S CA 0.776 58.990 58.200 0.023 0.000 0.958 266 S CB -0.136 63.075 63.200 0.018 0.000 0.797 266 S HN 0.546 nan 8.310 nan 0.000 0.493 267 C N 1.530 120.886 119.300 0.094 0.000 2.576 267 C HA 0.359 4.819 4.460 -0.000 0.000 0.267 267 C C 2.096 177.117 174.990 0.052 0.000 1.364 267 C CA -0.357 58.750 59.018 0.148 0.000 1.723 267 C CB -1.766 26.075 27.740 0.169 0.000 1.778 267 C HN 0.555 nan 8.230 nan 0.000 0.572 268 L N 0.932 122.161 121.223 0.009 0.000 2.201 268 L HA 0.073 4.413 4.340 -0.000 0.000 0.212 268 L C 2.229 179.042 176.870 -0.095 0.000 1.105 268 L CA 1.107 55.925 54.840 -0.037 0.000 0.775 268 L CB -0.910 41.134 42.059 -0.025 0.000 0.913 268 L HN 0.594 nan 8.230 nan 0.000 0.440 269 G N 0.259 109.002 108.800 -0.093 0.000 2.684 269 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.332 269 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.332 269 G C 1.038 175.874 174.900 -0.106 0.000 1.306 269 G CA 0.393 45.419 45.100 -0.123 0.000 1.002 269 G HN 0.416 nan 8.290 nan 0.000 0.545 270 G N -0.042 108.686 108.800 -0.120 0.000 2.485 270 G HA2 0.362 4.322 3.960 -0.000 0.000 0.221 270 G HA3 0.362 4.322 3.960 -0.000 0.000 0.221 270 G C 1.777 176.630 174.900 -0.079 0.000 1.115 270 G CA 1.933 46.978 45.100 -0.091 0.000 0.751 270 G HN 2.672 nan 8.290 nan 0.000 0.567 271 G N -1.243 107.507 108.800 -0.083 0.000 2.472 271 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.205 271 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.205 271 G C -0.806 174.057 174.900 -0.063 0.000 1.270 271 G CA -0.226 44.832 45.100 -0.069 0.000 0.974 271 G HN 0.826 nan 8.290 nan 0.000 0.542 272 L N 0.895 122.072 121.223 -0.078 0.000 2.345 272 L HA 0.714 5.053 4.340 -0.000 0.000 0.274 272 L C 0.650 177.468 176.870 -0.087 0.000 0.999 272 L CA -0.329 54.446 54.840 -0.109 0.000 0.849 272 L CB 0.779 42.707 42.059 -0.218 0.000 1.220 272 L HN 1.478 nan 8.230 nan 0.000 0.422 273 A N 5.109 127.942 122.820 0.022 0.000 2.327 273 A HA 0.679 4.998 4.320 -0.000 0.000 0.283 273 A C -1.127 176.566 177.584 0.183 0.000 1.127 273 A CA -0.425 51.711 52.037 0.166 0.000 0.810 273 A CB 1.271 20.469 19.000 0.329 0.000 1.066 273 A HN 0.636 nan 8.150 nan 0.000 0.492 274 L N 2.474 123.828 121.223 0.218 0.000 2.493 274 L HA 0.853 5.192 4.340 -0.000 0.000 0.265 274 L C -1.371 175.672 176.870 0.288 0.000 0.954 274 L CA -0.018 54.846 54.840 0.040 0.000 0.844 274 L CB 1.556 43.453 42.059 -0.270 0.000 1.302 274 L HN 1.003 nan 8.230 nan 0.000 0.405 275 W N 3.372 124.731 121.300 0.099 0.000 3.059 275 W HA 0.640 5.300 4.660 -0.000 0.000 0.329 275 W C -1.798 174.896 176.519 0.292 0.000 1.246 275 W CA -0.995 56.483 57.345 0.222 0.000 1.190 275 W CB 0.772 30.335 29.460 0.173 0.000 1.423 275 W HN 0.735 nan 8.180 nan 0.000 0.571 276 R N 1.997 122.737 120.500 0.400 0.000 2.540 276 R HA 0.822 5.162 4.340 -0.000 0.000 0.287 276 R C -1.221 175.273 176.300 0.322 0.000 0.980 276 R CA -0.455 55.729 56.100 0.140 0.000 0.966 276 R CB 1.542 31.664 30.300 -0.297 0.000 1.106 276 R HN 1.026 nan 8.270 nan 0.000 0.480 277 A N 2.868 125.897 122.820 0.349 0.000 2.541 277 A HA 0.535 4.855 4.320 -0.000 0.000 0.285 277 A C -0.001 177.808 177.584 0.374 0.000 1.058 277 A CA 0.075 52.337 52.037 0.376 0.000 0.886 277 A CB 0.759 20.019 19.000 0.434 0.000 1.411 277 A HN 1.127 nan 8.150 nan 0.000 0.403 278 G N 1.443 110.355 108.800 0.187 0.000 2.498 278 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.251 278 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.251 278 G C 0.447 175.412 174.900 0.109 0.000 1.170 278 G CA 0.377 45.585 45.100 0.180 0.000 0.944 278 G HN 0.906 nan 8.290 nan 0.000 0.567 279 Q N -0.164 119.736 119.800 0.167 0.000 2.320 279 Q HA 0.229 4.568 4.340 -0.000 0.000 0.201 279 Q C -0.127 175.754 176.000 -0.198 0.000 0.910 279 Q CA 0.430 56.228 55.803 -0.008 0.000 0.946 279 Q CB 0.522 29.245 28.738 -0.025 0.000 1.062 279 Q HN 0.442 nan 8.270 nan 0.000 0.503 280 W N 0.074 121.281 121.300 -0.155 0.000 2.706 280 W HA 0.462 5.121 4.660 -0.000 0.000 0.346 280 W C -0.505 175.694 176.519 -0.533 0.000 1.071 280 W CA -0.724 56.364 57.345 -0.428 0.000 1.206 280 W CB 0.856 29.798 29.460 -0.864 0.000 1.413 280 W HN -0.154 nan 8.180 nan 0.000 0.542 281 L N 2.125 123.179 121.223 -0.283 0.000 2.295 281 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 281 L C -1.266 175.224 176.870 -0.633 0.000 1.035 281 L CA -0.750 53.942 54.840 -0.248 0.000 0.806 281 L CB 0.327 42.411 42.059 0.043 0.000 1.214 281 L HN 0.404 nan 8.230 nan 0.000 0.426 282 W N 4.023 125.022 121.300 -0.500 0.000 2.689 282 W HA 0.813 5.473 4.660 -0.001 0.000 0.340 282 W C -0.356 175.632 176.519 -0.885 0.000 1.060 282 W CA -0.594 56.259 57.345 -0.820 0.000 1.218 282 W CB 1.783 30.425 29.460 -1.364 0.000 1.410 282 W HN 0.672 nan 8.180 nan 0.000 0.528 283 A N 2.048 124.642 122.820 -0.376 0.000 2.498 283 A HA 0.836 5.156 4.320 -0.000 0.000 0.298 283 A C -1.476 176.075 177.584 -0.055 0.000 1.075 283 A CA -0.776 51.135 52.037 -0.210 0.000 0.714 283 A CB 2.262 21.195 19.000 -0.113 0.000 1.299 283 A HN 0.637 nan 8.150 nan 0.000 0.407 284 Q N 0.926 120.767 119.800 0.069 0.000 2.352 284 Q HA 0.388 4.728 4.340 -0.000 0.000 0.270 284 Q C -1.433 174.615 176.000 0.080 0.000 1.006 284 Q CA -0.718 55.159 55.803 0.123 0.000 0.880 284 Q CB 1.796 30.681 28.738 0.245 0.000 1.392 284 Q HN 0.785 nan 8.270 nan 0.000 0.401 285 R N 4.650 125.182 120.500 0.052 0.000 2.229 285 R HA 0.316 4.656 4.340 -0.000 0.000 0.328 285 R C -0.340 175.955 176.300 -0.009 0.000 1.009 285 R CA -0.022 56.086 56.100 0.013 0.000 0.864 285 R CB 0.420 30.728 30.300 0.013 0.000 1.085 285 R HN 0.810 nan 8.270 nan 0.000 0.453 286 L N 3.200 124.400 121.223 -0.039 0.000 2.808 286 L HA 0.353 4.693 4.340 -0.000 0.000 0.246 286 L C 1.092 177.874 176.870 -0.146 0.000 1.153 286 L CA -0.194 54.605 54.840 -0.068 0.000 0.956 286 L CB 0.843 42.869 42.059 -0.055 0.000 1.270 286 L HN 0.682 nan 8.230 nan 0.000 0.528 287 G N -1.587 107.104 108.800 -0.182 0.000 3.211 287 G HA2 0.264 4.224 3.960 -0.000 0.000 0.167 287 G HA3 0.264 4.224 3.960 -0.000 0.000 0.167 287 G C 0.165 174.832 174.900 -0.389 0.000 1.212 287 G CA -0.236 44.646 45.100 -0.363 0.000 0.928 287 G HN 0.103 nan 8.290 nan 0.000 0.607 288 H N -1.472 117.572 119.070 -0.044 0.000 2.586 288 H HA 0.253 4.809 4.556 -0.000 0.000 0.273 288 H C 0.111 175.376 175.328 -0.105 0.000 0.997 288 H CA -0.421 55.584 56.048 -0.072 0.000 1.177 288 H CB 0.017 29.758 29.762 -0.036 0.000 1.471 288 H HN 0.098 nan 8.280 nan 0.000 0.538 289 C N 3.301 122.609 119.300 0.013 0.000 2.307 289 C HA 0.217 4.677 4.460 -0.000 0.000 0.340 289 C C 0.860 175.853 174.990 0.004 0.000 1.275 289 C CA -0.755 58.285 59.018 0.037 0.000 1.811 289 C CB 0.078 27.879 27.740 0.103 0.000 2.372 289 C HN 0.460 nan 8.230 nan 0.000 0.531 290 H N 1.840 120.992 119.070 0.137 0.000 2.815 290 H HA 0.213 4.769 4.556 -0.000 0.000 0.350 290 H C 0.157 175.535 175.328 0.084 0.000 1.080 290 H CA 0.774 56.867 56.048 0.075 0.000 1.433 290 H CB 0.768 30.634 29.762 0.172 0.000 1.432 290 H HN 0.588 nan 8.280 nan 0.000 0.592 291 T N 3.970 118.544 114.554 0.032 0.000 2.881 291 T HA 0.360 4.709 4.350 -0.000 0.000 0.290 291 T C -0.852 173.823 174.700 -0.041 0.000 1.000 291 T CA -0.651 61.547 62.100 0.164 0.000 0.978 291 T CB 0.714 69.718 68.868 0.227 0.000 0.997 291 T HN 0.302 nan 8.240 nan 0.000 0.443 292 Y N 2.192 122.792 120.300 0.499 0.000 2.468 292 Y HA 0.725 5.274 4.550 -0.000 0.000 0.342 292 Y C -0.087 176.114 175.900 0.502 0.000 1.021 292 Y CA -1.163 57.200 58.100 0.438 0.000 1.079 292 Y CB 1.405 40.118 38.460 0.422 0.000 1.226 292 Y HN 0.671 nan 8.280 nan 0.000 0.460 293 W N 0.692 122.059 121.300 0.112 0.000 2.975 293 W HA 0.946 5.606 4.660 -0.000 0.000 0.342 293 W C -1.848 174.403 176.519 -0.446 0.000 1.168 293 W CA -1.806 55.422 57.345 -0.196 0.000 1.141 293 W CB 1.429 30.678 29.460 -0.352 0.000 1.445 293 W HN 0.779 nan 8.180 nan 0.000 0.560 294 A N 1.326 124.008 122.820 -0.231 0.000 2.577 294 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 294 A C -1.889 175.763 177.584 0.113 0.000 1.060 294 A CA -0.685 51.121 52.037 -0.386 0.000 0.697 294 A CB 1.344 19.923 19.000 -0.701 0.000 1.281 294 A HN 0.515 nan 8.150 nan 0.000 0.402 295 V N 1.661 121.671 119.914 0.161 0.000 2.432 295 V HA 0.719 4.839 4.120 -0.000 0.000 0.275 295 V C 0.632 176.806 176.094 0.132 0.000 1.043 295 V CA 0.480 62.921 62.300 0.236 0.000 0.925 295 V CB 1.004 33.022 31.823 0.324 0.000 0.985 295 V HN 1.127 nan 8.190 nan 0.000 0.466 296 S N 3.217 119.015 115.700 0.164 0.000 2.973 296 S HA 0.576 5.046 4.470 -0.000 0.000 0.317 296 S C -0.726 173.889 174.600 0.024 0.000 1.196 296 S CA -0.676 57.565 58.200 0.069 0.000 0.894 296 S CB 1.522 64.725 63.200 0.005 0.000 1.292 296 S HN 0.735 nan 8.310 nan 0.000 0.614 297 E N 1.154 121.347 120.200 -0.012 0.000 2.369 297 E HA 0.289 4.639 4.350 -0.000 0.000 0.255 297 E C 0.898 177.551 176.600 0.087 0.000 1.172 297 E CA -0.157 56.214 56.400 -0.049 0.000 0.932 297 E CB 0.318 29.992 29.700 -0.043 0.000 1.040 297 E HN 0.516 nan 8.360 nan 0.000 0.454 298 E N 0.031 120.246 120.200 0.026 0.000 2.160 298 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 298 E C 0.216 177.012 176.600 0.326 0.000 0.991 298 E CA 0.743 57.229 56.400 0.145 0.000 0.810 298 E CB 0.035 29.806 29.700 0.118 0.000 0.742 298 E HN 0.098 nan 8.360 nan 0.000 0.466 299 L N 1.458 122.804 121.223 0.205 0.000 2.318 299 L HA 0.255 4.595 4.340 -0.000 0.000 0.277 299 L C -0.514 176.305 176.870 -0.085 0.000 1.008 299 L CA -0.277 54.655 54.840 0.154 0.000 0.846 299 L CB 1.106 43.237 42.059 0.121 0.000 1.220 299 L HN -0.078 nan 8.230 nan 0.000 0.423 300 L N 7.793 128.690 121.223 -0.543 0.000 2.559 300 L HA 0.235 4.575 4.340 -0.000 0.000 0.274 300 L C -1.866 174.781 176.870 -0.371 0.000 1.205 300 L CA -0.934 53.356 54.840 -0.917 0.000 0.907 300 L CB 0.738 41.478 42.059 -2.198 0.000 1.153 300 L HN 0.545 nan 8.230 nan 0.000 0.490 301 P HA 0.164 nan 4.420 nan 0.000 0.290 301 P C -0.961 176.323 177.300 -0.025 0.000 1.275 301 P CA -0.687 62.370 63.100 -0.071 0.000 0.841 301 P CB 0.982 32.639 31.700 -0.072 0.000 1.042 302 N N 0.738 119.450 118.700 0.021 0.000 2.509 302 N HA 0.000 4.740 4.740 -0.000 0.000 0.239 302 N C 0.281 175.805 175.510 0.023 0.000 1.215 302 N CA 0.249 53.317 53.050 0.029 0.000 0.882 302 N CB -0.332 38.156 38.487 0.001 0.000 1.189 302 N HN 0.360 nan 8.380 nan 0.000 0.490 303 S N -0.806 114.906 115.700 0.020 0.000 4.069 303 S HA 0.159 4.629 4.470 -0.000 0.000 0.192 303 S C 1.041 175.715 174.600 0.123 0.000 1.441 303 S CA -0.906 57.314 58.200 0.033 0.000 0.994 303 S CB -0.574 62.597 63.200 -0.047 0.000 1.456 303 S HN 0.279 nan 8.310 nan 0.000 0.458 304 G N 1.164 110.035 108.800 0.119 0.000 2.417 304 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.285 304 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.285 304 G C 0.291 175.317 174.900 0.211 0.000 0.715 304 G CA 0.153 45.340 45.100 0.144 0.000 1.206 304 G HN 0.830 nan 8.290 nan 0.000 0.292 305 H N 0.675 119.777 119.070 0.053 0.000 3.535 305 H HA 0.382 4.938 4.556 -0.000 0.000 0.260 305 H C 1.246 176.546 175.328 -0.047 0.000 1.173 305 H CA 0.895 56.938 56.048 -0.008 0.000 1.168 305 H CB 0.908 30.648 29.762 -0.037 0.000 1.568 305 H HN 1.212 nan 8.280 nan 0.000 0.602 306 G N 1.127 109.973 108.800 0.077 0.000 2.699 306 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 306 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 306 G C -2.668 171.912 174.900 -0.533 0.000 1.301 306 G CA -0.627 44.414 45.100 -0.098 0.000 0.816 306 G HN 0.138 nan 8.290 nan 0.000 0.595 307 P HA 0.339 nan 4.420 nan 0.000 0.276 307 P C -0.082 176.711 177.300 -0.845 0.000 1.244 307 P CA -0.229 62.113 63.100 -1.263 0.000 0.801 307 P CB 0.942 32.080 31.700 -0.936 0.000 1.006 308 D N -0.286 119.450 120.400 -1.106 0.000 2.269 308 D HA 0.138 4.778 4.640 -0.000 0.000 0.208 308 D C 1.244 176.976 176.300 -0.947 0.000 0.963 308 D CA 1.251 54.623 54.000 -1.047 0.000 0.864 308 D CB 0.047 39.926 40.800 -1.535 0.000 0.936 308 D HN 0.679 nan 8.370 nan 0.000 0.505 309 G N -0.387 107.796 108.800 -1.029 0.000 2.317 309 G HA2 0.198 4.158 3.960 -0.000 0.000 0.293 309 G HA3 0.198 4.158 3.960 -0.000 0.000 0.293 309 G C -1.782 173.027 174.900 -0.152 0.000 1.287 309 G CA -0.787 44.077 45.100 -0.393 0.000 0.850 309 G HN 0.017 nan 8.290 nan 0.000 0.515 310 E N -0.471 119.819 120.200 0.150 0.000 2.222 310 E HA 0.576 4.925 4.350 -0.000 0.000 0.267 310 E C -0.557 176.200 176.600 0.262 0.000 0.884 310 E CA -0.746 55.706 56.400 0.088 0.000 0.764 310 E CB 2.237 31.885 29.700 -0.087 0.000 1.169 310 E HN 0.360 nan 8.360 nan 0.000 0.413 311 V N 6.449 126.518 119.914 0.258 0.000 2.485 311 V HA 0.149 4.269 4.120 -0.000 0.000 0.287 311 V C -1.750 174.417 176.094 0.123 0.000 1.022 311 V CA -0.968 61.457 62.300 0.208 0.000 1.067 311 V CB 0.368 32.312 31.823 0.202 0.000 0.967 311 V HN 0.687 nan 8.190 nan 0.000 0.479 312 P HA 0.138 nan 4.420 nan 0.000 0.272 312 P C 0.035 177.381 177.300 0.076 0.000 1.223 312 P CA -0.348 62.809 63.100 0.094 0.000 0.784 312 P CB 1.447 33.204 31.700 0.094 0.000 0.923 313 K N 1.192 121.631 120.400 0.064 0.000 2.313 313 K HA 0.007 4.327 4.320 -0.000 0.000 0.197 313 K C 0.992 177.617 176.600 0.042 0.000 1.061 313 K CA 0.334 56.647 56.287 0.043 0.000 0.980 313 K CB 0.125 32.641 32.500 0.026 0.000 0.888 313 K HN 0.180 nan 8.250 nan 0.000 0.502 314 D N 1.001 121.428 120.400 0.045 0.000 2.162 314 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 314 D C 0.222 176.544 176.300 0.036 0.000 0.967 314 D CA 1.104 55.126 54.000 0.035 0.000 0.840 314 D CB 0.460 41.280 40.800 0.033 0.000 0.972 314 D HN 0.088 nan 8.370 nan 0.000 0.482 315 K N 0.536 120.965 120.400 0.049 0.000 2.508 315 K HA 0.093 4.413 4.320 -0.000 0.000 0.260 315 K C -0.615 176.035 176.600 0.082 0.000 0.949 315 K CA -0.780 55.537 56.287 0.050 0.000 0.834 315 K CB 2.323 34.836 32.500 0.022 0.000 1.365 315 K HN -0.208 nan 8.250 nan 0.000 0.437 316 E N 1.115 121.382 120.200 0.110 0.000 2.422 316 E HA 0.214 4.564 4.350 -0.000 0.000 0.260 316 E C -0.392 176.308 176.600 0.168 0.000 1.108 316 E CA -0.339 56.149 56.400 0.146 0.000 0.943 316 E CB 0.849 30.651 29.700 0.169 0.000 0.961 316 E HN 0.626 nan 8.360 nan 0.000 0.443 317 G N -0.380 108.534 108.800 0.190 0.000 2.571 317 G HA2 0.537 4.497 3.960 -0.000 0.000 0.304 317 G HA3 0.537 4.497 3.960 -0.000 0.000 0.304 317 G C -0.463 174.450 174.900 0.021 0.000 1.314 317 G CA -0.534 44.666 45.100 0.166 0.000 0.975 317 G HN 0.568 nan 8.290 nan 0.000 0.485 318 G N -0.668 107.971 108.800 -0.269 0.000 2.380 318 G HA2 0.492 4.452 3.960 -0.000 0.000 0.262 318 G HA3 0.492 4.452 3.960 -0.000 0.000 0.262 318 G C 0.884 175.579 174.900 -0.342 0.000 1.243 318 G CA 0.320 45.005 45.100 -0.692 0.000 0.865 318 G HN 1.440 nan 8.290 nan 0.000 0.513 319 V N 0.384 120.026 119.914 -0.453 0.000 3.556 319 V HA 0.586 4.706 4.120 -0.000 0.000 0.287 319 V C -0.018 175.870 176.094 -0.343 0.000 1.422 319 V CA -0.228 61.526 62.300 -0.910 0.000 1.038 319 V CB -0.535 30.508 31.823 -1.299 0.000 0.850 319 V HN 0.513 nan 8.190 nan 0.000 0.437 320 F N 1.163 120.946 119.950 -0.278 0.000 2.623 320 F HA 0.674 5.200 4.527 -0.000 0.000 0.323 320 F C -1.764 173.677 175.800 -0.600 0.000 1.158 320 F CA -0.787 57.047 58.000 -0.278 0.000 1.030 320 F CB 1.773 40.682 39.000 -0.151 0.000 1.280 320 F HN 0.007 nan 8.300 nan 0.000 0.474 321 D N 5.446 124.925 120.400 -1.534 0.000 2.349 321 D HA 0.201 4.841 4.640 -0.000 0.000 0.232 321 D C 0.554 176.194 176.300 -1.100 0.000 1.071 321 D CA -0.294 52.710 54.000 -1.660 0.000 0.832 321 D CB 1.707 41.468 40.800 -1.731 0.000 1.086 321 D HN 0.624 nan 8.370 nan 0.000 0.504 322 L N 4.479 125.366 121.223 -0.559 0.000 2.201 322 L HA 0.139 4.479 4.340 -0.000 0.000 0.212 322 L C 1.947 178.798 176.870 -0.032 0.000 1.105 322 L CA 2.008 56.812 54.840 -0.060 0.000 0.775 322 L CB -0.615 41.530 42.059 0.144 0.000 0.913 322 L HN 0.581 nan 8.230 nan 0.000 0.440 323 G N -0.009 108.682 108.800 -0.182 0.000 2.511 323 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 323 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 323 G C -0.519 174.338 174.900 -0.071 0.000 1.218 323 G CA 0.964 46.009 45.100 -0.093 0.000 0.788 323 G HN 0.367 nan 8.290 nan 0.000 0.560 324 P HA -0.095 nan 4.420 nan 0.000 0.218 324 P C 1.570 178.839 177.300 -0.052 0.000 1.148 324 P CA 0.646 63.682 63.100 -0.107 0.000 0.822 324 P CB -0.122 31.480 31.700 -0.164 0.000 0.784 325 F N 0.126 119.982 119.950 -0.157 0.000 2.095 325 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 325 F C 1.970 177.787 175.800 0.028 0.000 1.104 325 F CA 1.567 59.555 58.000 -0.019 0.000 1.232 325 F CB -0.680 38.392 39.000 0.120 0.000 0.987 325 F HN -0.224 nan 8.300 nan 0.000 0.475 326 I N -0.770 119.840 120.570 0.066 0.000 2.353 326 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 326 I C 2.222 178.293 176.117 -0.077 0.000 1.119 326 I CA 0.759 62.051 61.300 -0.012 0.000 1.417 326 I CB -0.412 37.664 38.000 0.125 0.000 1.078 326 I HN 0.005 nan 8.210 nan 0.000 0.421 327 V N 0.952 120.833 119.914 -0.054 0.000 2.287 327 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 327 V C 1.833 177.884 176.094 -0.070 0.000 1.053 327 V CA 2.078 64.350 62.300 -0.047 0.000 1.027 327 V CB -0.619 31.182 31.823 -0.037 0.000 0.646 327 V HN 0.414 nan 8.190 nan 0.000 0.447 328 D N -0.544 119.785 120.400 -0.118 0.000 2.317 328 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 328 D C 1.807 178.026 176.300 -0.136 0.000 0.966 328 D CA 0.469 54.398 54.000 -0.117 0.000 0.876 328 D CB -0.058 40.662 40.800 -0.133 0.000 0.927 328 D HN 0.363 nan 8.370 nan 0.000 0.519 329 L N 0.530 121.601 121.223 -0.254 0.000 2.072 329 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 329 L C 1.905 178.774 176.870 -0.002 0.000 1.079 329 L CA 1.266 55.988 54.840 -0.196 0.000 0.752 329 L CB -0.350 41.481 42.059 -0.379 0.000 0.906 329 L HN -0.070 nan 8.230 nan 0.000 0.436 330 I N -0.417 120.134 120.570 -0.032 0.000 2.252 330 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 330 I C 2.354 178.480 176.117 0.015 0.000 1.102 330 I CA 1.724 63.022 61.300 -0.003 0.000 1.385 330 I CB -0.714 37.280 38.000 -0.010 0.000 1.064 330 I HN 0.468 nan 8.210 nan 0.000 0.414 331 T N -1.274 113.294 114.554 0.024 0.000 2.995 331 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 331 T C 1.764 176.518 174.700 0.091 0.000 1.091 331 T CA 0.619 62.741 62.100 0.037 0.000 1.128 331 T CB -0.601 68.285 68.868 0.029 0.000 0.891 331 T HN 0.270 nan 8.240 nan 0.000 0.492 332 F N 3.690 123.602 119.950 -0.063 0.000 2.146 332 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 332 F C 2.539 178.316 175.800 -0.039 0.000 1.096 332 F CA 1.713 59.681 58.000 -0.052 0.000 1.275 332 F CB -1.020 37.939 39.000 -0.069 0.000 1.008 332 F HN 0.362 nan 8.300 nan 0.000 0.480 333 T N -2.319 112.167 114.554 -0.113 0.000 2.915 333 T HA -0.154 4.195 4.350 -0.000 0.000 0.269 333 T C 1.575 176.182 174.700 -0.155 0.000 1.071 333 T CA 1.517 63.491 62.100 -0.210 0.000 1.132 333 T CB -0.610 68.201 68.868 -0.094 0.000 0.878 333 T HN 0.500 nan 8.240 nan 0.000 0.479 334 E N 1.062 121.212 120.200 -0.084 0.000 2.285 334 E HA 0.283 4.632 4.350 -0.000 0.000 0.194 334 E C 1.612 178.173 176.600 -0.064 0.000 0.997 334 E CA 0.389 56.754 56.400 -0.059 0.000 0.845 334 E CB -0.071 29.614 29.700 -0.025 0.000 0.782 334 E HN 0.706 nan 8.360 nan 0.000 0.491 335 G N 1.256 110.011 108.800 -0.074 0.000 2.200 335 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.145 335 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.145 335 G C 1.021 175.927 174.900 0.011 0.000 1.021 335 G CA 0.314 45.381 45.100 -0.056 0.000 0.720 335 G HN 0.262 nan 8.290 nan 0.000 0.494 336 S N 0.113 115.848 115.700 0.059 0.000 2.465 336 S HA 0.260 4.730 4.470 -0.000 0.000 0.241 336 S C 2.449 177.123 174.600 0.123 0.000 1.000 336 S CA 1.768 60.020 58.200 0.086 0.000 0.964 336 S CB -0.355 62.904 63.200 0.099 0.000 0.763 336 S HN 2.360 nan 8.310 nan 0.000 0.512 337 G N 1.499 110.418 108.800 0.199 0.000 2.155 337 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 337 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 337 G C 0.040 175.084 174.900 0.240 0.000 0.983 337 G CA 0.288 45.524 45.100 0.226 0.000 0.676 337 G HN 0.690 nan 8.290 nan 0.000 0.528 338 R N 0.381 121.008 120.500 0.212 0.000 2.358 338 R HA 0.519 4.859 4.340 -0.000 0.000 0.309 338 R C -0.217 175.852 176.300 -0.385 0.000 1.026 338 R CA -0.339 55.742 56.100 -0.031 0.000 0.909 338 R CB 1.634 31.918 30.300 -0.027 0.000 1.153 338 R HN 0.164 nan 8.270 nan 0.000 0.515 339 S N 4.340 119.620 115.700 -0.700 0.000 2.533 339 S HA 0.184 4.654 4.470 -0.000 0.000 0.282 339 S C -1.642 172.669 174.600 -0.481 0.000 1.304 339 S CA -1.072 56.450 58.200 -1.131 0.000 1.063 339 S CB 0.391 63.143 63.200 -0.747 0.000 0.881 339 S HN 0.391 nan 8.310 nan 0.000 0.493 340 P HA 0.202 nan 4.420 nan 0.000 0.276 340 P C -0.811 176.584 177.300 0.158 0.000 1.230 340 P CA -0.349 62.682 63.100 -0.114 0.000 0.776 340 P CB 0.499 32.019 31.700 -0.299 0.000 0.888 341 R N 2.353 122.944 120.500 0.151 0.000 2.490 341 R HA 0.232 4.571 4.340 -0.000 0.000 0.280 341 R C 0.266 176.748 176.300 0.305 0.000 1.077 341 R CA -0.004 56.140 56.100 0.074 0.000 1.065 341 R CB 0.177 30.491 30.300 0.022 0.000 1.003 341 R HN 0.624 nan 8.270 nan 0.000 0.470 342 Y N -2.084 118.312 120.300 0.160 0.000 2.729 342 Y HA 0.467 5.017 4.550 -0.000 0.000 0.266 342 Y C -0.115 175.666 175.900 -0.198 0.000 1.064 342 Y CA -0.890 57.141 58.100 -0.115 0.000 1.251 342 Y CB 0.164 38.454 38.460 -0.284 0.000 1.379 342 Y HN 0.484 nan 8.280 nan 0.000 0.569 343 A N 2.557 125.219 122.820 -0.263 0.000 2.320 343 A HA 0.626 4.946 4.320 -0.000 0.000 0.287 343 A C -0.683 176.886 177.584 -0.025 0.000 1.181 343 A CA -0.430 51.531 52.037 -0.128 0.000 0.831 343 A CB 0.129 19.053 19.000 -0.126 0.000 1.102 343 A HN 0.439 nan 8.150 nan 0.000 0.513 344 L N 2.376 123.540 121.223 -0.098 0.000 2.275 344 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 344 L C -0.972 175.767 176.870 -0.219 0.000 1.046 344 L CA -0.211 54.575 54.840 -0.089 0.000 0.805 344 L CB 1.011 43.021 42.059 -0.082 0.000 1.193 344 L HN 0.787 nan 8.230 nan 0.000 0.426 345 W N 3.465 124.671 121.300 -0.155 0.000 2.587 345 W HA 0.512 5.172 4.660 0.000 0.000 0.324 345 W C -0.799 175.697 176.519 -0.039 0.000 1.040 345 W CA -0.225 57.115 57.345 -0.008 0.000 1.222 345 W CB 1.461 30.974 29.460 0.088 0.000 1.381 345 W HN 0.127 nan 8.180 nan 0.000 0.483 346 F N 2.908 123.182 119.950 0.539 0.000 2.467 346 F HA 0.412 4.939 4.527 -0.000 0.000 0.336 346 F C -0.003 176.079 175.800 0.470 0.000 1.123 346 F CA -1.036 57.276 58.000 0.520 0.000 0.964 346 F CB 1.211 40.407 39.000 0.326 0.000 1.136 346 F HN 0.127 nan 8.300 nan 0.000 0.447 347 C N 5.402 125.116 119.300 0.689 0.000 2.239 347 C HA 0.760 5.220 4.460 -0.000 0.000 0.325 347 C C -0.362 174.922 174.990 0.489 0.000 1.231 347 C CA -0.501 58.791 59.018 0.456 0.000 1.652 347 C CB -0.796 27.146 27.740 0.335 0.000 2.284 347 C HN 0.591 nan 8.230 nan 0.000 0.499 348 V N 7.518 127.659 119.914 0.378 0.000 2.350 348 V HA 0.654 4.774 4.120 -0.000 0.000 0.276 348 V C 1.196 177.449 176.094 0.264 0.000 1.028 348 V CA 1.059 63.544 62.300 0.308 0.000 0.860 348 V CB 0.813 32.782 31.823 0.243 0.000 0.990 348 V HN 1.289 nan 8.190 nan 0.000 0.453 349 G N 4.482 113.448 108.800 0.277 0.000 2.217 349 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 349 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 349 G C 0.018 175.075 174.900 0.262 0.000 0.990 349 G CA 0.290 45.537 45.100 0.245 0.000 0.627 349 G HN 0.628 nan 8.290 nan 0.000 0.522 350 E N -0.081 120.290 120.200 0.284 0.000 2.416 350 E HA 0.584 4.934 4.350 -0.000 0.000 0.273 350 E C 0.282 177.006 176.600 0.207 0.000 0.935 350 E CA -0.342 56.183 56.400 0.209 0.000 0.784 350 E CB 1.618 31.389 29.700 0.119 0.000 1.301 350 E HN 0.461 nan 8.360 nan 0.000 0.454 351 S N 0.278 115.999 115.700 0.034 0.000 2.580 351 S HA 0.020 4.490 4.470 -0.000 0.000 0.266 351 S C 0.045 174.540 174.600 -0.175 0.000 1.354 351 S CA -0.788 57.266 58.200 -0.243 0.000 1.008 351 S CB 0.522 63.605 63.200 -0.194 0.000 0.898 351 S HN 0.563 nan 8.310 nan 0.000 0.555 352 W N 3.163 124.167 121.300 -0.494 0.000 2.251 352 W HA 0.206 4.866 4.660 -0.000 0.000 0.327 352 W C -2.282 174.169 176.519 -0.113 0.000 1.361 352 W CA -2.151 55.075 57.345 -0.199 0.000 1.234 352 W CB 0.508 29.845 29.460 -0.204 0.000 1.212 352 W HN 0.521 nan 8.180 nan 0.000 0.557 353 P HA -0.060 nan 4.420 nan 0.000 0.259 353 P C 0.179 177.358 177.300 -0.202 0.000 1.635 353 P CA 0.667 63.552 63.100 -0.358 0.000 1.199 353 P CB 0.529 32.001 31.700 -0.379 0.000 1.850 354 Q N 2.408 122.205 119.800 -0.004 0.000 2.013 354 Q HA -0.113 4.227 4.340 -0.000 0.000 0.195 354 Q C 1.459 177.477 176.000 0.029 0.000 0.974 354 Q CA 1.531 57.393 55.803 0.098 0.000 0.826 354 Q CB 0.046 28.842 28.738 0.098 0.000 0.895 354 Q HN 0.381 nan 8.270 nan 0.000 0.448 355 D N -0.648 119.749 120.400 -0.005 0.000 2.349 355 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 355 D C 0.150 176.430 176.300 -0.034 0.000 1.029 355 D CA 0.391 54.381 54.000 -0.017 0.000 0.879 355 D CB 0.250 41.036 40.800 -0.023 0.000 0.906 355 D HN 0.151 nan 8.370 nan 0.000 0.528 356 Q N 0.208 119.977 119.800 -0.051 0.000 2.458 356 Q HA 0.385 4.725 4.340 -0.000 0.000 0.282 356 Q C -2.644 173.301 176.000 -0.091 0.000 1.106 356 Q CA -2.099 53.660 55.803 -0.073 0.000 0.814 356 Q CB 2.733 31.422 28.738 -0.081 0.000 1.425 356 Q HN 0.049 nan 8.270 nan 0.000 0.437 357 P HA -0.041 nan 4.420 nan 0.000 0.276 357 P C 0.732 177.902 177.300 -0.215 0.000 1.253 357 P CA -0.036 62.954 63.100 -0.183 0.000 0.766 357 P CB 0.130 31.690 31.700 -0.234 0.000 0.845 358 W N 4.243 125.388 121.300 -0.259 0.000 2.359 358 W HA -0.168 4.492 4.660 -0.000 0.000 0.275 358 W C 0.486 176.885 176.519 -0.199 0.000 1.217 358 W CA 1.545 58.708 57.345 -0.304 0.000 1.196 358 W CB -2.438 26.763 29.460 -0.432 0.000 1.129 358 W HN 0.278 nan 8.180 nan 0.000 0.566 359 T N -0.811 113.229 114.554 -0.857 0.000 3.098 359 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 359 T C 1.350 175.863 174.700 -0.312 0.000 1.145 359 T CA 0.988 62.608 62.100 -0.800 0.000 1.092 359 T CB -0.305 68.021 68.868 -0.904 0.000 0.908 359 T HN 0.222 nan 8.240 nan 0.000 0.526 360 K N -0.062 120.211 120.400 -0.212 0.000 2.358 360 K HA 0.273 4.593 4.320 -0.000 0.000 0.197 360 K C 0.352 176.917 176.600 -0.059 0.000 1.025 360 K CA -0.402 55.812 56.287 -0.122 0.000 1.104 360 K CB 0.389 32.814 32.500 -0.125 0.000 0.855 360 K HN 0.041 nan 8.250 nan 0.000 0.531 361 R N 1.114 121.610 120.500 -0.007 0.000 2.410 361 R HA 0.208 4.548 4.340 -0.000 0.000 0.288 361 R C 1.194 177.563 176.300 0.116 0.000 1.051 361 R CA -0.087 56.044 56.100 0.052 0.000 1.021 361 R CB 0.433 30.783 30.300 0.083 0.000 1.032 361 R HN -0.004 nan 8.270 nan 0.000 0.481 362 L N 1.215 122.500 121.223 0.103 0.000 2.017 362 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 362 L C 0.264 177.266 176.870 0.221 0.000 1.073 362 L CA 1.110 56.023 54.840 0.122 0.000 0.745 362 L CB -0.078 42.034 42.059 0.089 0.000 0.894 362 L HN 0.205 nan 8.230 nan 0.000 0.432 363 V N 0.894 120.962 119.914 0.257 0.000 2.419 363 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 363 V C -0.329 176.001 176.094 0.393 0.000 1.017 363 V CA -0.347 62.174 62.300 0.369 0.000 0.844 363 V CB 1.756 33.748 31.823 0.282 0.000 1.011 363 V HN 0.089 nan 8.190 nan 0.000 0.429 364 M N 5.093 124.993 119.600 0.500 0.000 2.294 364 M HA 0.638 5.118 4.480 -0.000 0.000 0.335 364 M C -0.778 175.861 176.300 0.564 0.000 1.079 364 M CA -0.600 55.012 55.300 0.519 0.000 0.982 364 M CB 1.871 34.809 32.600 0.564 0.000 1.651 364 M HN 0.325 nan 8.290 nan 0.000 0.437 365 V N 3.215 123.419 119.914 0.483 0.000 2.540 365 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 365 V C -0.218 175.989 176.094 0.188 0.000 1.035 365 V CA -0.990 61.517 62.300 0.345 0.000 0.873 365 V CB 2.415 34.403 31.823 0.274 0.000 0.992 365 V HN 0.770 nan 8.190 nan 0.000 0.428 366 K N 3.677 123.999 120.400 -0.129 0.000 2.274 366 K HA 0.756 5.076 4.320 -0.000 0.000 0.262 366 K C -1.697 174.750 176.600 -0.255 0.000 0.961 366 K CA -0.424 55.464 56.287 -0.666 0.000 0.833 366 K CB 1.888 33.684 32.500 -1.172 0.000 1.102 366 K HN 0.500 nan 8.250 nan 0.000 0.436 367 V N 4.440 124.256 119.914 -0.163 0.000 2.487 367 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 367 V C -0.765 175.325 176.094 -0.007 0.000 1.028 367 V CA -0.922 61.377 62.300 -0.003 0.000 0.860 367 V CB 1.703 33.594 31.823 0.113 0.000 0.991 367 V HN 0.536 nan 8.190 nan 0.000 0.427 368 V N 6.772 126.720 119.914 0.057 0.000 2.531 368 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 368 V C -2.614 173.507 176.094 0.044 0.000 1.034 368 V CA -2.025 60.308 62.300 0.055 0.000 0.865 368 V CB 2.591 34.444 31.823 0.049 0.000 0.995 368 V HN 0.718 nan 8.190 nan 0.000 0.424 369 P HA 0.171 nan 4.420 nan 0.000 0.277 369 P C 1.166 178.131 177.300 -0.558 0.000 1.354 369 P CA -0.091 62.737 63.100 -0.453 0.000 0.891 369 P CB 0.646 31.883 31.700 -0.771 0.000 1.058 370 T N -0.590 113.698 114.554 -0.443 0.000 2.849 370 T HA -0.258 4.092 4.350 -0.000 0.000 0.270 370 T C 1.710 176.143 174.700 -0.445 0.000 1.066 370 T CA 1.615 63.492 62.100 -0.372 0.000 1.130 370 T CB -1.404 67.311 68.868 -0.255 0.000 0.864 370 T HN 0.496 nan 8.240 nan 0.000 0.481 371 C N 1.089 120.038 119.300 -0.586 0.000 2.440 371 C HA 0.243 4.703 4.460 -0.000 0.000 0.278 371 C C 2.600 177.280 174.990 -0.517 0.000 1.295 371 C CA -0.145 58.569 59.018 -0.507 0.000 1.738 371 C CB -1.812 25.596 27.740 -0.553 0.000 1.987 371 C HN 0.531 nan 8.230 nan 0.000 0.492 372 L N 0.914 121.691 121.223 -0.744 0.000 2.093 372 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 372 L C 3.247 179.672 176.870 -0.743 0.000 1.085 372 L CA 1.850 56.253 54.840 -0.727 0.000 0.755 372 L CB -0.876 40.539 42.059 -1.075 0.000 0.904 372 L HN 0.420 nan 8.230 nan 0.000 0.435 373 R N 0.833 120.791 120.500 -0.904 0.000 2.073 373 R HA -0.185 4.154 4.340 -0.000 0.000 0.234 373 R C 2.335 178.404 176.300 -0.385 0.000 1.134 373 R CA 1.584 57.161 56.100 -0.871 0.000 0.952 373 R CB -0.231 29.786 30.300 -0.471 0.000 0.850 373 R HN 0.300 nan 8.270 nan 0.000 0.433 374 A N 1.236 123.883 122.820 -0.288 0.000 1.877 374 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 374 A C 2.063 179.591 177.584 -0.094 0.000 1.186 374 A CA 1.050 52.992 52.037 -0.158 0.000 0.620 374 A CB -0.552 18.357 19.000 -0.152 0.000 0.822 374 A HN 0.314 nan 8.150 nan 0.000 0.443 375 L N -0.206 120.963 121.223 -0.090 0.000 2.042 375 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 375 L C 2.612 179.520 176.870 0.063 0.000 1.076 375 L CA 1.554 56.401 54.840 0.013 0.000 0.749 375 L CB -0.920 41.196 42.059 0.094 0.000 0.893 375 L HN 0.228 nan 8.230 nan 0.000 0.432 376 V N -0.953 118.998 119.914 0.062 0.000 2.427 376 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 376 V C 2.540 178.728 176.094 0.156 0.000 1.051 376 V CA 1.234 63.620 62.300 0.142 0.000 1.048 376 V CB -0.425 31.500 31.823 0.170 0.000 0.666 376 V HN 0.391 nan 8.190 nan 0.000 0.456 377 E N -0.178 120.064 120.200 0.071 0.000 2.106 377 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 377 E C 2.185 178.819 176.600 0.056 0.000 0.984 377 E CA 1.292 57.734 56.400 0.070 0.000 0.806 377 E CB -0.223 29.492 29.700 0.025 0.000 0.750 377 E HN 0.578 nan 8.360 nan 0.000 0.458 378 M N -0.288 119.333 119.600 0.035 0.000 2.229 378 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 378 M C 2.297 178.610 176.300 0.021 0.000 1.063 378 M CA 1.312 56.623 55.300 0.018 0.000 1.114 378 M CB -0.182 32.422 32.600 0.006 0.000 1.387 378 M HN 0.006 nan 8.290 nan 0.000 0.420 379 A N 0.322 123.176 122.820 0.057 0.000 1.968 379 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 379 A C 2.160 179.711 177.584 -0.055 0.000 1.169 379 A CA 1.538 53.587 52.037 0.019 0.000 0.638 379 A CB -0.543 18.538 19.000 0.135 0.000 0.812 379 A HN 0.424 nan 8.150 nan 0.000 0.446 380 R N -0.503 120.036 120.500 0.065 0.000 2.073 380 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 380 R C 1.734 178.028 176.300 -0.010 0.000 1.120 380 R CA 1.599 57.725 56.100 0.042 0.000 0.967 380 R CB -0.315 30.091 30.300 0.176 0.000 0.862 380 R HN 0.255 nan 8.270 nan 0.000 0.436 381 V N 0.182 120.100 119.914 0.007 0.000 2.667 381 V HA -0.052 4.068 4.120 -0.000 0.000 0.252 381 V C 2.121 178.199 176.094 -0.027 0.000 1.065 381 V CA 1.738 64.034 62.300 -0.005 0.000 1.083 381 V CB -0.409 31.415 31.823 0.003 0.000 0.692 381 V HN 0.625 nan 8.190 nan 0.000 0.468 382 G N -0.202 108.573 108.800 -0.041 0.000 2.679 382 G HA2 0.278 4.238 3.960 -0.000 0.000 0.212 382 G HA3 0.278 4.238 3.960 -0.000 0.000 0.212 382 G C 1.095 175.951 174.900 -0.074 0.000 1.137 382 G CA 0.790 45.858 45.100 -0.053 0.000 0.787 382 G HN 0.994 nan 8.290 nan 0.000 0.534 383 G N -2.012 106.733 108.800 -0.091 0.000 2.157 383 G HA2 0.328 4.288 3.960 -0.000 0.000 0.114 383 G HA3 0.328 4.288 3.960 -0.000 0.000 0.114 383 G C 0.004 174.806 174.900 -0.163 0.000 1.041 383 G CA -0.073 44.966 45.100 -0.101 0.000 0.714 383 G HN 1.174 nan 8.290 nan 0.000 0.492 384 A N -0.088 122.584 122.820 -0.246 0.000 2.330 384 A HA 0.945 5.265 4.320 -0.000 0.000 0.327 384 A C 0.182 177.597 177.584 -0.282 0.000 1.155 384 A CA 0.106 51.878 52.037 -0.442 0.000 0.803 384 A CB 1.673 20.069 19.000 -1.007 0.000 1.208 384 A HN 0.898 nan 8.150 nan 0.000 0.477 385 S N 0.212 115.817 115.700 -0.159 0.000 2.638 385 S HA 0.722 5.192 4.470 -0.000 0.000 0.302 385 S C 0.241 174.963 174.600 0.204 0.000 1.096 385 S CA -0.503 57.727 58.200 0.049 0.000 0.953 385 S CB 1.796 65.011 63.200 0.025 0.000 1.107 385 S HN 0.770 nan 8.310 nan 0.000 0.503 386 S N 0.000 115.837 115.700 0.228 0.000 2.498 386 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 386 S CA 0.000 58.327 58.200 0.211 0.000 1.107 386 S CB 0.000 63.283 63.200 0.138 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517