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 3it6_1_D DATA FIRST_RESID 200 DATA SEQUENCE TMLCVLTTDA AAEPAALERA LRRAAAATFD RLDIDGSCST NDTVLLLSSG DATA SEQUENCE ASEIPPAQAD LDEAVLRVCD DLCAQLQADA EGVTKRVTVT VTGAATEDDA DATA SEQUENCE LVAARQIARD SLVKTALFGS DPNWGRVLAA VGMAPITLDP DRISVSFNGA DATA SEQUENCE AVCVHGVGAP GAREVDLSDA DIDITVDLGV GDGQARIRTT DLSHAYVEEN DATA SEQUENCE SAYSS 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 200 T HA 0.000 nan 4.350 nan 0.000 0.228 200 T C 0.000 174.697 174.700 -0.005 0.000 1.109 200 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 200 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 201 M N 4.517 124.102 119.600 -0.025 0.000 2.043 201 M HA 0.534 5.014 4.480 0.001 0.000 0.322 201 M C -1.797 174.447 176.300 -0.093 0.000 0.962 201 M CA -0.712 54.562 55.300 -0.043 0.000 0.927 201 M CB 0.076 32.651 32.600 -0.041 0.000 1.466 201 M HN 0.584 nan 8.290 nan 0.000 0.412 202 L N 4.438 125.620 121.223 -0.069 0.000 2.309 202 L HA 0.611 4.952 4.340 0.001 0.000 0.282 202 L C -0.578 176.236 176.870 -0.093 0.000 1.036 202 L CA -0.602 54.188 54.840 -0.084 0.000 0.806 202 L CB 1.949 43.980 42.059 -0.047 0.000 1.220 202 L HN 0.785 nan 8.230 nan 0.000 0.429 203 C N 3.654 122.876 119.300 -0.129 0.000 2.607 203 C HA 0.662 5.122 4.460 0.001 0.000 0.350 203 C C -0.654 174.302 174.990 -0.057 0.000 1.101 203 C CA -0.386 58.575 59.018 -0.095 0.000 1.282 203 C CB 1.152 28.782 27.740 -0.183 0.000 1.825 203 C HN 0.560 nan 8.230 nan 0.000 0.460 204 V N 7.457 127.363 119.914 -0.012 0.000 2.384 204 V HA 0.500 4.620 4.120 0.001 0.000 0.287 204 V C -0.243 175.864 176.094 0.023 0.000 1.020 204 V CA -0.295 62.004 62.300 -0.001 0.000 0.850 204 V CB 1.495 33.317 31.823 -0.002 0.000 0.987 204 V HN 0.756 nan 8.190 nan 0.000 0.436 205 L N 5.226 126.465 121.223 0.027 0.000 2.313 205 L HA 0.693 5.034 4.340 0.001 0.000 0.283 205 L C 0.340 177.225 176.870 0.025 0.000 1.013 205 L CA -0.338 54.525 54.840 0.037 0.000 0.816 205 L CB 2.021 44.112 42.059 0.055 0.000 1.236 205 L HN 0.752 nan 8.230 nan 0.000 0.419 206 T N -1.183 113.384 114.554 0.023 0.000 2.888 206 T HA 0.649 5.000 4.350 0.001 0.000 0.284 206 T C -0.331 174.379 174.700 0.017 0.000 1.017 206 T CA -0.697 61.413 62.100 0.017 0.000 1.022 206 T CB 2.208 71.084 68.868 0.013 0.000 1.013 206 T HN 0.511 nan 8.240 nan 0.000 0.465 207 T N 0.818 115.380 114.554 0.014 0.000 2.933 207 T HA 0.420 4.771 4.350 0.001 0.000 0.305 207 T C -0.424 174.282 174.700 0.010 0.000 1.092 207 T CA -0.586 61.522 62.100 0.013 0.000 1.008 207 T CB 1.452 70.328 68.868 0.014 0.000 1.102 207 T HN 0.795 nan 8.240 nan 0.000 0.469 208 D N 2.208 122.614 120.400 0.009 0.000 2.349 208 D HA 0.350 4.991 4.640 0.001 0.000 0.214 208 D C 0.918 177.222 176.300 0.007 0.000 1.063 208 D CA -0.246 53.758 54.000 0.007 0.000 0.847 208 D CB -0.035 40.769 40.800 0.006 0.000 0.933 208 D HN 0.608 nan 8.370 nan 0.000 0.513 209 A N 0.390 123.214 122.820 0.008 0.000 2.425 209 A HA 0.555 4.875 4.320 0.001 0.000 0.242 209 A C 0.434 178.022 177.584 0.007 0.000 1.077 209 A CA -0.056 51.985 52.037 0.007 0.000 0.781 209 A CB 0.211 19.216 19.000 0.008 0.000 1.020 209 A HN 0.402 nan 8.150 nan 0.000 0.494 210 A N 0.813 123.637 122.820 0.006 0.000 2.249 210 A HA 0.691 5.012 4.320 0.001 0.000 0.314 210 A C 0.136 177.724 177.584 0.006 0.000 1.290 210 A CA 0.285 52.325 52.037 0.006 0.000 0.893 210 A CB 0.006 19.009 19.000 0.005 0.000 1.165 210 A HN 2.320 nan 8.150 nan 0.000 0.530 211 A N 2.814 125.638 122.820 0.006 0.000 2.594 211 A HA 0.690 5.010 4.320 0.001 0.000 0.295 211 A C -0.536 177.052 177.584 0.006 0.000 1.071 211 A CA -0.601 51.440 52.037 0.007 0.000 0.685 211 A CB 0.849 19.854 19.000 0.008 0.000 1.285 211 A HN 0.773 nan 8.150 nan 0.000 0.405 212 E N 1.246 121.450 120.200 0.006 0.000 2.374 212 E HA 0.302 4.652 4.350 0.001 0.000 0.260 212 E C -1.558 175.046 176.600 0.006 0.000 1.101 212 E CA -1.672 54.731 56.400 0.006 0.000 0.907 212 E CB 0.776 30.479 29.700 0.005 0.000 1.014 212 E HN 0.384 nan 8.360 nan 0.000 0.427 213 P HA -0.307 nan 4.420 nan 0.000 0.217 213 P C 0.775 178.079 177.300 0.007 0.000 1.158 213 P CA 2.015 65.118 63.100 0.006 0.000 0.887 213 P CB 0.086 31.788 31.700 0.005 0.000 0.792 214 A N -0.376 122.448 122.820 0.006 0.000 1.908 214 A HA -0.175 4.145 4.320 0.001 0.000 0.218 214 A C 2.333 179.922 177.584 0.008 0.000 1.181 214 A CA 2.354 54.395 52.037 0.007 0.000 0.627 214 A CB -1.577 17.426 19.000 0.006 0.000 0.818 214 A HN 0.228 nan 8.150 nan 0.000 0.445 215 A N -0.441 122.384 122.820 0.008 0.000 1.898 215 A HA 0.030 4.350 4.320 0.001 0.000 0.216 215 A C 2.139 179.730 177.584 0.012 0.000 1.181 215 A CA 1.402 53.445 52.037 0.009 0.000 0.620 215 A CB -0.544 18.461 19.000 0.008 0.000 0.819 215 A HN 0.471 nan 8.150 nan 0.000 0.442 216 L N -0.889 120.341 121.223 0.012 0.000 2.141 216 L HA -0.151 4.189 4.340 0.001 0.000 0.209 216 L C 2.576 179.456 176.870 0.018 0.000 1.094 216 L CA 1.510 56.359 54.840 0.015 0.000 0.763 216 L CB -0.450 41.617 42.059 0.014 0.000 0.908 216 L HN 0.545 nan 8.230 nan 0.000 0.437 217 E N 0.653 120.862 120.200 0.015 0.000 2.051 217 E HA -0.289 4.062 4.350 0.001 0.000 0.192 217 E C 2.328 178.939 176.600 0.019 0.000 0.991 217 E CA 1.247 57.657 56.400 0.016 0.000 0.799 217 E CB 0.072 29.779 29.700 0.012 0.000 0.748 217 E HN 0.289 nan 8.360 nan 0.000 0.449 218 R N 0.212 120.721 120.500 0.016 0.000 2.094 218 R HA -0.193 4.148 4.340 0.001 0.000 0.239 218 R C 2.209 178.522 176.300 0.021 0.000 1.137 218 R CA 1.765 57.875 56.100 0.017 0.000 0.943 218 R CB -0.394 29.914 30.300 0.013 0.000 0.850 218 R HN 0.188 nan 8.270 nan 0.000 0.433 219 A N 0.622 123.455 122.820 0.022 0.000 1.930 219 A HA -0.123 4.198 4.320 0.001 0.000 0.217 219 A C 2.018 179.625 177.584 0.039 0.000 1.175 219 A CA 1.193 53.246 52.037 0.026 0.000 0.627 219 A CB -0.502 18.512 19.000 0.024 0.000 0.815 219 A HN 0.405 nan 8.150 nan 0.000 0.443 220 L N -0.472 120.776 121.223 0.043 0.000 2.109 220 L HA 0.011 4.351 4.340 0.001 0.000 0.207 220 L C 2.368 179.279 176.870 0.068 0.000 1.086 220 L CA 1.604 56.481 54.840 0.062 0.000 0.760 220 L CB -0.509 41.579 42.059 0.048 0.000 0.910 220 L HN 0.295 nan 8.230 nan 0.000 0.437 221 R N -0.944 119.584 120.500 0.047 0.000 2.090 221 R HA -0.057 4.284 4.340 0.001 0.000 0.228 221 R C 2.356 178.683 176.300 0.046 0.000 1.110 221 R CA 1.187 57.314 56.100 0.045 0.000 0.973 221 R CB -0.181 30.137 30.300 0.030 0.000 0.869 221 R HN 0.326 nan 8.270 nan 0.000 0.440 222 R N 0.195 120.717 120.500 0.037 0.000 2.090 222 R HA -0.019 4.321 4.340 0.001 0.000 0.228 222 R C 2.282 178.600 176.300 0.030 0.000 1.110 222 R CA 1.314 57.431 56.100 0.028 0.000 0.973 222 R CB -0.212 30.099 30.300 0.019 0.000 0.869 222 R HN 0.171 nan 8.270 nan 0.000 0.440 223 A N 0.987 123.833 122.820 0.042 0.000 1.855 223 A HA -0.093 4.228 4.320 0.001 0.000 0.215 223 A C 2.338 179.956 177.584 0.056 0.000 1.191 223 A CA 1.636 53.693 52.037 0.033 0.000 0.613 223 A CB -0.817 18.213 19.000 0.049 0.000 0.829 223 A HN 0.388 nan 8.150 nan 0.000 0.442 224 A N -0.090 122.827 122.820 0.163 0.000 1.908 224 A HA 0.119 4.440 4.320 0.001 0.000 0.218 224 A C 2.498 180.176 177.584 0.157 0.000 1.181 224 A CA 2.249 54.459 52.037 0.288 0.000 0.627 224 A CB -1.068 18.086 19.000 0.257 0.000 0.818 224 A HN 1.132 nan 8.150 nan 0.000 0.445 225 A N -0.659 122.214 122.820 0.089 0.000 1.972 225 A HA 0.206 4.527 4.320 0.001 0.000 0.219 225 A C 2.269 179.871 177.584 0.031 0.000 1.169 225 A CA 1.992 54.062 52.037 0.056 0.000 0.635 225 A CB -0.616 18.407 19.000 0.039 0.000 0.810 225 A HN 1.102 nan 8.150 nan 0.000 0.446 226 A N -1.471 121.356 122.820 0.011 0.000 2.220 226 A HA 0.281 4.602 4.320 0.001 0.000 0.211 226 A C 1.959 179.513 177.584 -0.051 0.000 1.176 226 A CA 1.692 53.720 52.037 -0.016 0.000 0.834 226 A CB -0.252 18.736 19.000 -0.020 0.000 0.868 226 A HN 0.644 nan 8.150 nan 0.000 0.488 227 T N -4.605 109.897 114.554 -0.087 0.000 3.330 227 T HA 0.206 4.556 4.350 0.001 0.000 0.240 227 T C 1.443 176.046 174.700 -0.162 0.000 0.988 227 T CA 0.526 62.504 62.100 -0.204 0.000 1.253 227 T CB -0.577 68.035 68.868 -0.426 0.000 1.163 227 T HN -0.014 nan 8.240 nan 0.000 0.382 228 F N 2.821 122.774 119.950 0.005 0.000 2.134 228 F HA 0.096 4.623 4.527 0.001 0.000 0.299 228 F C 2.089 177.892 175.800 0.005 0.000 1.097 228 F CA 1.189 59.193 58.000 0.006 0.000 1.264 228 F CB -0.798 38.205 39.000 0.006 0.000 1.001 228 F HN 0.172 nan 8.300 nan 0.000 0.479 229 D N -0.354 120.158 120.400 0.187 0.000 2.350 229 D HA -0.076 4.565 4.640 0.001 0.000 0.216 229 D C 1.581 177.919 176.300 0.063 0.000 0.968 229 D CA 0.807 54.869 54.000 0.104 0.000 0.894 229 D CB -0.190 40.657 40.800 0.078 0.000 0.909 229 D HN 0.280 nan 8.370 nan 0.000 0.520 230 R N -0.434 120.093 120.500 0.046 0.000 2.509 230 R HA 0.221 4.561 4.340 0.001 0.000 0.300 230 R C -0.263 176.047 176.300 0.016 0.000 0.985 230 R CA -0.405 55.707 56.100 0.020 0.000 1.092 230 R CB 0.752 31.053 30.300 0.001 0.000 1.237 230 R HN -0.022 nan 8.270 nan 0.000 0.546 231 L N 1.246 122.493 121.223 0.041 0.000 2.262 231 L HA 0.368 4.709 4.340 0.001 0.000 0.288 231 L C -1.100 175.799 176.870 0.048 0.000 1.035 231 L CA 0.080 54.945 54.840 0.042 0.000 0.820 231 L CB 1.188 43.293 42.059 0.076 0.000 1.204 231 L HN -0.103 nan 8.230 nan 0.000 0.424 232 D N 5.281 125.696 120.400 0.025 0.000 2.358 232 D HA 0.207 4.847 4.640 0.001 0.000 0.253 232 D C 0.600 176.900 176.300 -0.001 0.000 1.288 232 D CA -0.265 53.744 54.000 0.016 0.000 0.950 232 D CB 0.998 41.803 40.800 0.008 0.000 1.197 232 D HN 0.392 nan 8.370 nan 0.000 0.550 233 I N 1.588 122.162 120.570 0.006 0.000 2.429 233 I HA -0.050 4.120 4.170 0.001 0.000 0.247 233 I C 1.227 177.307 176.117 -0.062 0.000 1.099 233 I CA 0.996 62.289 61.300 -0.012 0.000 1.422 233 I CB -0.292 37.724 38.000 0.026 0.000 1.112 233 I HN 0.393 nan 8.210 nan 0.000 0.430 234 D N -1.035 119.346 120.400 -0.032 0.000 2.594 234 D HA 0.218 4.858 4.640 0.001 0.000 0.256 234 D C 1.319 177.605 176.300 -0.025 0.000 1.393 234 D CA 0.407 54.364 54.000 -0.071 0.000 0.797 234 D CB 0.015 40.805 40.800 -0.016 0.000 1.110 234 D HN 0.323 nan 8.370 nan 0.000 0.495 235 G N 0.228 109.020 108.800 -0.013 0.000 2.196 235 G HA2 -0.293 3.667 3.960 0.001 0.000 0.268 235 G HA3 -0.293 3.667 3.960 0.001 0.000 0.268 235 G C 0.244 175.150 174.900 0.010 0.000 0.975 235 G CA 0.527 45.625 45.100 -0.004 0.000 0.648 235 G HN 0.423 nan 8.290 nan 0.000 0.538 236 S N 0.065 115.779 115.700 0.022 0.000 2.415 236 S HA 0.449 4.919 4.470 0.001 0.000 0.313 236 S C 0.344 174.957 174.600 0.022 0.000 1.067 236 S CA -0.153 58.062 58.200 0.025 0.000 1.099 236 S CB 1.273 64.495 63.200 0.036 0.000 0.991 236 S HN 0.719 nan 8.310 nan 0.000 0.491 237 C N 5.286 124.595 119.300 0.016 0.000 2.499 237 C HA 0.559 5.020 4.460 0.001 0.000 0.386 237 C C 1.223 176.217 174.990 0.008 0.000 1.293 237 C CA -0.446 58.580 59.018 0.013 0.000 1.884 237 C CB -1.064 26.683 27.740 0.010 0.000 2.509 237 C HN 0.935 nan 8.230 nan 0.000 0.566 238 S N 3.461 119.164 115.700 0.004 0.000 2.655 238 S HA 0.335 4.805 4.470 0.001 0.000 0.265 238 S C 0.965 175.562 174.600 -0.005 0.000 1.240 238 S CA 0.310 58.510 58.200 -0.000 0.000 0.986 238 S CB 1.056 64.255 63.200 -0.002 0.000 0.985 238 S HN 0.970 nan 8.310 nan 0.000 0.562 239 T N -1.693 112.858 114.554 -0.006 0.000 3.122 239 T HA 0.329 4.679 4.350 0.001 0.000 0.250 239 T C 0.590 175.282 174.700 -0.012 0.000 1.067 239 T CA -0.203 61.892 62.100 -0.008 0.000 0.966 239 T CB -0.693 68.171 68.868 -0.006 0.000 1.002 239 T HN 0.661 nan 8.240 nan 0.000 0.542 240 N N 0.513 119.203 118.700 -0.017 0.000 2.118 240 N HA 0.068 4.808 4.740 0.001 0.000 0.226 240 N C -1.113 174.377 175.510 -0.034 0.000 1.305 240 N CA -0.166 52.871 53.050 -0.022 0.000 0.890 240 N CB 0.732 39.209 38.487 -0.017 0.000 1.118 240 N HN 0.286 nan 8.380 nan 0.000 0.511 241 D N 1.779 122.155 120.400 -0.040 0.000 2.450 241 D HA 0.116 4.756 4.640 0.001 0.000 0.247 241 D C -0.131 176.120 176.300 -0.081 0.000 1.162 241 D CA 1.214 55.175 54.000 -0.066 0.000 0.879 241 D CB 0.918 41.679 40.800 -0.065 0.000 1.163 241 D HN -0.080 nan 8.370 nan 0.000 0.472 242 T N 1.354 115.843 114.554 -0.108 0.000 2.971 242 T HA 0.432 4.782 4.350 0.001 0.000 0.304 242 T C -0.562 174.039 174.700 -0.165 0.000 1.038 242 T CA -0.666 61.369 62.100 -0.108 0.000 1.007 242 T CB 1.545 70.371 68.868 -0.070 0.000 1.055 242 T HN -0.018 nan 8.240 nan 0.000 0.451 243 V N 4.398 124.212 119.914 -0.167 0.000 2.448 243 V HA 0.596 4.716 4.120 0.001 0.000 0.295 243 V C -0.567 175.480 176.094 -0.078 0.000 1.025 243 V CA -0.846 61.349 62.300 -0.174 0.000 0.859 243 V CB 1.484 33.149 31.823 -0.263 0.000 0.988 243 V HN 0.715 nan 8.190 nan 0.000 0.431 244 L N 5.331 126.523 121.223 -0.051 0.000 2.362 244 L HA 0.613 4.953 4.340 0.001 0.000 0.275 244 L C -0.999 175.870 176.870 -0.002 0.000 0.998 244 L CA -0.701 54.126 54.840 -0.022 0.000 0.820 244 L CB 2.038 44.085 42.059 -0.021 0.000 1.270 244 L HN 0.472 nan 8.230 nan 0.000 0.415 245 L N 4.849 126.076 121.223 0.007 0.000 2.316 245 L HA 0.572 4.912 4.340 0.001 0.000 0.280 245 L C -1.217 175.660 176.870 0.011 0.000 1.006 245 L CA -0.225 54.624 54.840 0.016 0.000 0.836 245 L CB 1.243 43.317 42.059 0.025 0.000 1.221 245 L HN 0.353 nan 8.230 nan 0.000 0.418 246 L N 3.818 125.048 121.223 0.011 0.000 2.322 246 L HA 0.624 4.965 4.340 0.001 0.000 0.281 246 L C 0.199 177.075 176.870 0.010 0.000 1.014 246 L CA -0.019 54.826 54.840 0.008 0.000 0.815 246 L CB 1.839 43.901 42.059 0.006 0.000 1.247 246 L HN 0.618 nan 8.230 nan 0.000 0.421 247 S N 0.067 115.772 115.700 0.008 0.000 2.456 247 S HA 0.391 4.862 4.470 0.001 0.000 0.316 247 S C 0.872 175.476 174.600 0.006 0.000 1.089 247 S CA -0.032 58.173 58.200 0.008 0.000 1.101 247 S CB 1.019 64.224 63.200 0.008 0.000 0.995 247 S HN 0.731 nan 8.310 nan 0.000 0.468 248 S N 3.766 119.470 115.700 0.006 0.000 2.486 248 S HA 0.246 4.716 4.470 0.001 0.000 0.220 248 S C 1.629 176.232 174.600 0.005 0.000 1.011 248 S CA 0.675 58.878 58.200 0.005 0.000 0.921 248 S CB -0.639 62.564 63.200 0.005 0.000 0.785 248 S HN 1.980 nan 8.310 nan 0.000 0.517 249 G N 1.258 110.061 108.800 0.005 0.000 2.203 249 G HA2 -0.254 3.706 3.960 0.001 0.000 0.263 249 G HA3 -0.254 3.706 3.960 0.001 0.000 0.263 249 G C 0.875 175.778 174.900 0.004 0.000 1.012 249 G CA 0.331 45.434 45.100 0.005 0.000 0.749 249 G HN 1.283 nan 8.290 nan 0.000 0.512 250 A N 0.066 122.889 122.820 0.005 0.000 2.168 250 A HA 0.336 4.656 4.320 0.001 0.000 0.215 250 A C 2.487 180.073 177.584 0.004 0.000 1.152 250 A CA 2.238 54.278 52.037 0.004 0.000 0.716 250 A CB -0.358 18.645 19.000 0.004 0.000 0.794 250 A HN 1.683 nan 8.150 nan 0.000 0.465 251 S N -1.068 114.635 115.700 0.004 0.000 2.501 251 S HA 0.031 4.501 4.470 0.001 0.000 0.220 251 S C 0.641 175.243 174.600 0.004 0.000 0.997 251 S CA 0.816 59.019 58.200 0.004 0.000 0.919 251 S CB -0.339 62.864 63.200 0.005 0.000 0.778 251 S HN 0.592 nan 8.310 nan 0.000 0.523 252 E N -0.268 119.934 120.200 0.004 0.000 3.170 252 E HA -0.193 4.157 4.350 0.001 0.000 0.284 252 E C -0.861 175.741 176.600 0.004 0.000 0.967 252 E CA 0.838 57.240 56.400 0.004 0.000 0.919 252 E CB -1.860 27.842 29.700 0.003 0.000 1.469 252 E HN 0.657 nan 8.360 nan 0.000 0.444 253 I N 1.711 122.284 120.570 0.004 0.000 2.315 253 I HA 0.253 4.423 4.170 0.001 0.000 0.291 253 I C -2.125 173.995 176.117 0.004 0.000 1.006 253 I CA -2.064 59.238 61.300 0.004 0.000 1.265 253 I CB 0.874 38.877 38.000 0.004 0.000 1.387 253 I HN -0.231 nan 8.210 nan 0.000 0.475 254 P HA 0.377 nan 4.420 nan 0.000 0.294 254 P C -2.579 174.723 177.300 0.004 0.000 1.389 254 P CA -1.700 61.403 63.100 0.004 0.000 0.875 254 P CB 0.389 32.091 31.700 0.004 0.000 1.018 255 P HA 0.335 nan 4.420 nan 0.000 0.276 255 P C -0.215 177.088 177.300 0.005 0.000 1.244 255 P CA -0.556 62.547 63.100 0.005 0.000 0.801 255 P CB 0.573 32.277 31.700 0.006 0.000 1.006 256 A N 1.369 124.191 122.820 0.004 0.000 2.483 256 A HA 0.016 4.337 4.320 0.001 0.000 0.238 256 A C 1.556 179.143 177.584 0.005 0.000 1.070 256 A CA -0.011 52.028 52.037 0.004 0.000 0.770 256 A CB -0.087 18.915 19.000 0.004 0.000 1.008 256 A HN 0.602 nan 8.150 nan 0.000 0.497 257 Q N 2.147 121.950 119.800 0.005 0.000 2.096 257 Q HA -0.223 4.118 4.340 0.001 0.000 0.208 257 Q C 2.058 178.061 176.000 0.006 0.000 0.993 257 Q CA 3.132 58.938 55.803 0.006 0.000 0.862 257 Q CB -0.542 28.200 28.738 0.006 0.000 0.915 257 Q HN 0.955 nan 8.270 nan 0.000 0.416 258 A N 0.158 122.981 122.820 0.005 0.000 2.019 258 A HA -0.198 4.123 4.320 0.001 0.000 0.219 258 A C 1.729 179.315 177.584 0.004 0.000 1.164 258 A CA 1.746 53.785 52.037 0.004 0.000 0.644 258 A CB -0.539 18.463 19.000 0.003 0.000 0.805 258 A HN 0.529 nan 8.150 nan 0.000 0.449 259 D N -0.663 119.739 120.400 0.004 0.000 2.162 259 D HA -0.073 4.567 4.640 0.001 0.000 0.203 259 D C 1.852 178.156 176.300 0.006 0.000 0.967 259 D CA 1.057 55.059 54.000 0.004 0.000 0.840 259 D CB -0.073 40.729 40.800 0.004 0.000 0.972 259 D HN 0.392 nan 8.370 nan 0.000 0.482 260 L N 1.814 123.041 121.223 0.007 0.000 1.994 260 L HA -0.162 4.179 4.340 0.001 0.000 0.208 260 L C 1.556 178.432 176.870 0.011 0.000 1.071 260 L CA 1.884 56.729 54.840 0.009 0.000 0.745 260 L CB -0.571 41.494 42.059 0.010 0.000 0.892 260 L HN -0.194 nan 8.230 nan 0.000 0.431 261 D N -0.376 120.030 120.400 0.010 0.000 2.103 261 D HA -0.271 4.369 4.640 0.001 0.000 0.190 261 D C 2.060 178.364 176.300 0.007 0.000 0.997 261 D CA 1.717 55.723 54.000 0.010 0.000 0.833 261 D CB -0.260 40.545 40.800 0.008 0.000 0.961 261 D HN 0.492 nan 8.370 nan 0.000 0.447 262 E N 0.921 121.123 120.200 0.003 0.000 2.070 262 E HA -0.168 4.182 4.350 0.001 0.000 0.197 262 E C 1.850 178.449 176.600 -0.001 0.000 1.004 262 E CA 1.868 58.267 56.400 -0.001 0.000 0.805 262 E CB -0.442 29.258 29.700 -0.001 0.000 0.744 262 E HN 0.192 nan 8.360 nan 0.000 0.451 263 A N 0.067 122.888 122.820 0.003 0.000 1.902 263 A HA -0.104 4.217 4.320 0.001 0.000 0.217 263 A C 2.534 180.122 177.584 0.007 0.000 1.181 263 A CA 1.603 53.642 52.037 0.004 0.000 0.623 263 A CB -0.713 18.291 19.000 0.007 0.000 0.818 263 A HN 0.211 nan 8.150 nan 0.000 0.443 264 V N -0.335 119.587 119.914 0.013 0.000 2.307 264 V HA -0.236 3.885 4.120 0.001 0.000 0.245 264 V C 2.465 178.565 176.094 0.011 0.000 1.045 264 V CA 1.870 64.184 62.300 0.023 0.000 1.024 264 V CB -0.860 30.983 31.823 0.034 0.000 0.651 264 V HN 0.583 nan 8.190 nan 0.000 0.449 265 L N 0.149 121.372 121.223 -0.001 0.000 2.034 265 L HA -0.270 4.071 4.340 0.001 0.000 0.217 265 L C 2.661 179.503 176.870 -0.047 0.000 1.077 265 L CA 2.170 56.995 54.840 -0.026 0.000 0.769 265 L CB -0.438 41.609 42.059 -0.020 0.000 0.890 265 L HN 0.206 nan 8.230 nan 0.000 0.435 266 R N -1.698 118.784 120.500 -0.030 0.000 2.115 266 R HA -0.054 4.287 4.340 0.001 0.000 0.226 266 R C 2.084 178.363 176.300 -0.035 0.000 1.100 266 R CA 1.184 57.264 56.100 -0.033 0.000 0.980 266 R CB -0.317 29.971 30.300 -0.019 0.000 0.875 266 R HN 0.297 nan 8.270 nan 0.000 0.445 267 V N 0.256 120.158 119.914 -0.020 0.000 2.358 267 V HA -0.299 3.821 4.120 0.001 0.000 0.246 267 V C 2.407 178.485 176.094 -0.027 0.000 1.047 267 V CA 1.569 63.865 62.300 -0.007 0.000 1.035 267 V CB -0.366 31.469 31.823 0.020 0.000 0.658 267 V HN 0.451 nan 8.190 nan 0.000 0.452 268 C N 0.010 119.272 119.300 -0.065 0.000 2.432 268 C HA -0.168 4.293 4.460 0.001 0.000 0.277 268 C C 2.658 177.443 174.990 -0.342 0.000 1.249 268 C CA 1.274 60.156 59.018 -0.227 0.000 1.725 268 C CB -0.956 26.604 27.740 -0.299 0.000 2.028 268 C HN 0.694 nan 8.230 nan 0.000 0.477 269 D N 0.678 120.940 120.400 -0.229 0.000 2.116 269 D HA -0.188 4.452 4.640 0.001 0.000 0.193 269 D C 1.645 177.869 176.300 -0.126 0.000 0.998 269 D CA 1.886 55.776 54.000 -0.182 0.000 0.836 269 D CB -0.325 40.407 40.800 -0.113 0.000 0.951 269 D HN 0.504 nan 8.370 nan 0.000 0.449 270 D N -1.245 119.106 120.400 -0.081 0.000 2.144 270 D HA -0.080 4.561 4.640 0.001 0.000 0.200 270 D C 2.190 178.470 176.300 -0.032 0.000 0.978 270 D CA 0.700 54.674 54.000 -0.044 0.000 0.833 270 D CB -0.034 40.752 40.800 -0.023 0.000 0.961 270 D HN 0.237 nan 8.370 nan 0.000 0.470 271 L N -0.258 120.945 121.223 -0.032 0.000 2.017 271 L HA -0.216 4.125 4.340 0.001 0.000 0.208 271 L C 2.633 179.509 176.870 0.010 0.000 1.073 271 L CA 0.821 55.672 54.840 0.019 0.000 0.745 271 L CB -0.574 41.542 42.059 0.096 0.000 0.894 271 L HN 0.287 nan 8.230 nan 0.000 0.432 272 C N -0.127 119.120 119.300 -0.089 0.000 2.401 272 C HA -0.243 4.217 4.460 0.001 0.000 0.276 272 C C 3.161 178.134 174.990 -0.028 0.000 1.233 272 C CA 0.895 59.865 59.018 -0.080 0.000 1.753 272 C CB -1.146 26.475 27.740 -0.199 0.000 2.029 272 C HN 0.642 nan 8.230 nan 0.000 0.478 273 A N -0.341 122.458 122.820 -0.035 0.000 1.898 273 A HA -0.226 4.094 4.320 0.001 0.000 0.216 273 A C 2.086 179.672 177.584 0.004 0.000 1.181 273 A CA 1.580 53.608 52.037 -0.016 0.000 0.620 273 A CB -0.591 18.397 19.000 -0.020 0.000 0.819 273 A HN 0.766 nan 8.150 nan 0.000 0.442 274 Q N -0.494 119.312 119.800 0.010 0.000 2.167 274 Q HA -0.042 4.299 4.340 0.001 0.000 0.202 274 Q C 2.052 178.072 176.000 0.034 0.000 0.970 274 Q CA 1.163 56.980 55.803 0.022 0.000 0.855 274 Q CB -0.292 28.462 28.738 0.026 0.000 0.911 274 Q HN 0.673 nan 8.270 nan 0.000 0.438 275 L N 0.478 121.727 121.223 0.044 0.000 1.994 275 L HA -0.242 4.098 4.340 0.001 0.000 0.208 275 L C 2.716 179.614 176.870 0.047 0.000 1.071 275 L CA 1.409 56.284 54.840 0.058 0.000 0.745 275 L CB -0.526 41.587 42.059 0.090 0.000 0.892 275 L HN 0.309 nan 8.230 nan 0.000 0.431 276 Q N 0.134 119.955 119.800 0.035 0.000 2.077 276 Q HA -0.284 4.057 4.340 0.001 0.000 0.206 276 Q C 2.192 178.208 176.000 0.027 0.000 0.989 276 Q CA 2.193 58.012 55.803 0.026 0.000 0.853 276 Q CB -0.153 28.592 28.738 0.012 0.000 0.907 276 Q HN 0.539 nan 8.270 nan 0.000 0.418 277 A N 0.047 122.882 122.820 0.025 0.000 2.067 277 A HA -0.146 4.175 4.320 0.001 0.000 0.219 277 A C 1.221 178.825 177.584 0.034 0.000 1.158 277 A CA 1.620 53.672 52.037 0.026 0.000 0.661 277 A CB -0.085 18.928 19.000 0.021 0.000 0.801 277 A HN 0.515 nan 8.150 nan 0.000 0.452 278 D N -1.104 119.319 120.400 0.038 0.000 2.670 278 D HA 0.480 5.120 4.640 0.001 0.000 0.255 278 D C 0.301 176.633 176.300 0.052 0.000 1.286 278 D CA 0.280 54.306 54.000 0.043 0.000 0.830 278 D CB -0.023 40.800 40.800 0.039 0.000 1.065 278 D HN 0.368 nan 8.370 nan 0.000 0.486 279 A N 0.405 123.259 122.820 0.057 0.000 2.425 279 A HA 0.201 4.521 4.320 0.001 0.000 0.242 279 A C 0.415 178.054 177.584 0.092 0.000 1.077 279 A CA -0.218 51.863 52.037 0.074 0.000 0.781 279 A CB 0.182 19.223 19.000 0.068 0.000 1.020 279 A HN 0.370 nan 8.150 nan 0.000 0.494 280 E N 0.459 120.728 120.200 0.116 0.000 2.694 280 E HA 0.245 4.595 4.350 0.001 0.000 0.250 280 E C 1.285 177.983 176.600 0.163 0.000 0.963 280 E CA 1.141 57.607 56.400 0.110 0.000 0.949 280 E CB -0.003 29.727 29.700 0.050 0.000 0.911 280 E HN 1.222 nan 8.360 nan 0.000 0.500 281 G N 2.780 111.641 108.800 0.101 0.000 2.233 281 G HA2 -0.325 3.636 3.960 0.001 0.000 0.270 281 G HA3 -0.325 3.636 3.960 0.001 0.000 0.270 281 G C 0.420 175.371 174.900 0.084 0.000 1.011 281 G CA 0.388 45.544 45.100 0.094 0.000 0.762 281 G HN 0.549 nan 8.290 nan 0.000 0.511 282 V N 0.800 120.763 119.914 0.081 0.000 2.694 282 V HA 0.492 4.612 4.120 0.001 0.000 0.306 282 V C 1.502 177.648 176.094 0.086 0.000 1.054 282 V CA 2.108 64.447 62.300 0.065 0.000 1.161 282 V CB 1.286 33.140 31.823 0.052 0.000 0.916 282 V HN 1.103 nan 8.190 nan 0.000 0.490 283 T N 2.586 117.206 114.554 0.110 0.000 3.041 283 T HA 0.380 4.731 4.350 0.001 0.000 0.276 283 T C 0.166 174.917 174.700 0.085 0.000 0.948 283 T CA -0.375 61.800 62.100 0.125 0.000 0.885 283 T CB 0.262 69.258 68.868 0.213 0.000 1.175 283 T HN 0.551 nan 8.240 nan 0.000 0.529 284 K N 1.796 122.236 120.400 0.068 0.000 2.443 284 K HA 0.478 4.799 4.320 0.001 0.000 0.252 284 K C -1.067 175.540 176.600 0.012 0.000 0.933 284 K CA -0.432 55.873 56.287 0.030 0.000 0.792 284 K CB 2.582 35.093 32.500 0.019 0.000 1.185 284 K HN 0.186 nan 8.250 nan 0.000 0.425 285 R N 1.636 122.138 120.500 0.004 0.000 2.230 285 R HA 0.324 4.664 4.340 0.001 0.000 0.337 285 R C -0.256 176.036 176.300 -0.014 0.000 1.063 285 R CA -0.544 55.555 56.100 -0.002 0.000 0.935 285 R CB 0.716 31.018 30.300 0.003 0.000 1.121 285 R HN 0.185 nan 8.270 nan 0.000 0.486 286 V N 2.820 122.722 119.914 -0.021 0.000 2.427 286 V HA 0.270 4.391 4.120 0.001 0.000 0.286 286 V C 0.305 176.385 176.094 -0.024 0.000 1.034 286 V CA -0.398 61.882 62.300 -0.034 0.000 0.893 286 V CB 1.843 33.636 31.823 -0.050 0.000 0.982 286 V HN 0.650 nan 8.190 nan 0.000 0.452 287 T N 4.493 119.036 114.554 -0.019 0.000 2.786 287 T HA 0.505 4.856 4.350 0.001 0.000 0.283 287 T C -0.415 174.284 174.700 -0.001 0.000 0.992 287 T CA -0.314 61.781 62.100 -0.009 0.000 0.954 287 T CB 1.472 70.337 68.868 -0.004 0.000 0.934 287 T HN 0.341 nan 8.240 nan 0.000 0.440 288 V N 4.626 124.542 119.914 0.003 0.000 2.334 288 V HA 0.435 4.556 4.120 0.001 0.000 0.281 288 V C 0.232 176.339 176.094 0.021 0.000 1.016 288 V CA -0.612 61.698 62.300 0.018 0.000 0.832 288 V CB 1.395 33.227 31.823 0.015 0.000 0.999 288 V HN 0.961 nan 8.190 nan 0.000 0.439 289 T N 4.515 119.087 114.554 0.031 0.000 2.823 289 T HA 0.657 5.007 4.350 0.001 0.000 0.279 289 T C -0.389 174.330 174.700 0.032 0.000 0.998 289 T CA -0.476 61.640 62.100 0.026 0.000 0.994 289 T CB 1.921 70.803 68.868 0.024 0.000 0.960 289 T HN 0.297 nan 8.240 nan 0.000 0.448 290 V N 3.715 123.645 119.914 0.025 0.000 2.487 290 V HA 0.715 4.835 4.120 0.001 0.000 0.298 290 V C 0.267 176.372 176.094 0.019 0.000 1.028 290 V CA -0.731 61.584 62.300 0.026 0.000 0.860 290 V CB 1.883 33.722 31.823 0.026 0.000 0.991 290 V HN 1.164 nan 8.190 nan 0.000 0.427 291 T N 0.081 114.646 114.554 0.018 0.000 2.907 291 T HA 0.719 5.070 4.350 0.001 0.000 0.290 291 T C 0.778 175.485 174.700 0.012 0.000 1.066 291 T CA -0.069 62.039 62.100 0.013 0.000 1.012 291 T CB 1.789 70.663 68.868 0.010 0.000 1.184 291 T HN 1.783 nan 8.240 nan 0.000 0.522 292 G N -0.092 108.714 108.800 0.009 0.000 2.148 292 G HA2 0.076 4.036 3.960 0.001 0.000 0.254 292 G HA3 0.076 4.036 3.960 0.001 0.000 0.254 292 G C 0.404 175.311 174.900 0.010 0.000 0.981 292 G CA 0.171 45.276 45.100 0.009 0.000 0.670 292 G HN 1.462 nan 8.290 nan 0.000 0.528 293 A N -0.367 122.460 122.820 0.011 0.000 2.346 293 A HA 0.849 5.169 4.320 0.001 0.000 0.252 293 A C 1.763 179.353 177.584 0.010 0.000 1.089 293 A CA 0.817 52.861 52.037 0.012 0.000 0.797 293 A CB 0.405 19.413 19.000 0.013 0.000 1.047 293 A HN 1.655 nan 8.150 nan 0.000 0.494 294 A N -0.082 122.744 122.820 0.010 0.000 1.968 294 A HA 0.330 4.651 4.320 0.001 0.000 0.217 294 A C 1.243 178.831 177.584 0.007 0.000 1.169 294 A CA 1.941 53.983 52.037 0.008 0.000 0.638 294 A CB -0.616 18.389 19.000 0.008 0.000 0.812 294 A HN 1.619 nan 8.150 nan 0.000 0.446 295 T N -5.057 109.502 114.554 0.008 0.000 2.864 295 T HA 0.468 4.818 4.350 0.001 0.000 0.299 295 T C 0.364 175.069 174.700 0.008 0.000 1.166 295 T CA 0.065 62.170 62.100 0.007 0.000 1.007 295 T CB 1.715 70.588 68.868 0.007 0.000 1.219 295 T HN 0.173 nan 8.240 nan 0.000 0.506 296 E N 0.209 120.413 120.200 0.007 0.000 2.085 296 E HA -0.242 4.109 4.350 0.001 0.000 0.194 296 E C 1.348 177.954 176.600 0.009 0.000 0.994 296 E CA 1.951 58.356 56.400 0.008 0.000 0.801 296 E CB -0.125 29.580 29.700 0.007 0.000 0.743 296 E HN 0.775 nan 8.360 nan 0.000 0.453 297 D N 0.108 120.514 120.400 0.009 0.000 2.117 297 D HA -0.167 4.474 4.640 0.001 0.000 0.198 297 D C 1.458 177.765 176.300 0.011 0.000 0.982 297 D CA 1.438 55.444 54.000 0.010 0.000 0.828 297 D CB -0.171 40.635 40.800 0.010 0.000 0.967 297 D HN 0.121 nan 8.370 nan 0.000 0.464 298 D N -0.269 120.138 120.400 0.011 0.000 2.149 298 D HA -0.182 4.458 4.640 0.001 0.000 0.194 298 D C 1.938 178.246 176.300 0.013 0.000 1.001 298 D CA 1.636 55.643 54.000 0.012 0.000 0.849 298 D CB -0.541 40.266 40.800 0.011 0.000 0.939 298 D HN 0.328 nan 8.370 nan 0.000 0.449 299 A N 0.208 123.036 122.820 0.013 0.000 1.877 299 A HA -0.135 4.185 4.320 0.001 0.000 0.216 299 A C 2.117 179.710 177.584 0.015 0.000 1.186 299 A CA 1.081 53.126 52.037 0.014 0.000 0.620 299 A CB -0.746 18.261 19.000 0.013 0.000 0.822 299 A HN 0.270 nan 8.150 nan 0.000 0.443 300 L N -0.066 121.165 121.223 0.013 0.000 2.083 300 L HA -0.092 4.248 4.340 0.001 0.000 0.209 300 L C 2.362 179.240 176.870 0.013 0.000 1.083 300 L CA 1.774 56.622 54.840 0.013 0.000 0.752 300 L CB -0.500 41.567 42.059 0.012 0.000 0.899 300 L HN 0.153 nan 8.230 nan 0.000 0.433 301 V N -0.185 119.737 119.914 0.013 0.000 2.427 301 V HA -0.238 3.883 4.120 0.001 0.000 0.248 301 V C 2.756 178.859 176.094 0.015 0.000 1.051 301 V CA 1.456 63.764 62.300 0.013 0.000 1.048 301 V CB -1.194 30.637 31.823 0.012 0.000 0.666 301 V HN 0.588 nan 8.190 nan 0.000 0.456 302 A N 0.035 122.865 122.820 0.017 0.000 1.902 302 A HA -0.097 4.224 4.320 0.001 0.000 0.217 302 A C 2.416 180.014 177.584 0.023 0.000 1.181 302 A CA 2.047 54.097 52.037 0.021 0.000 0.623 302 A CB -0.745 18.270 19.000 0.024 0.000 0.818 302 A HN 0.550 nan 8.150 nan 0.000 0.443 303 A N -0.550 122.283 122.820 0.021 0.000 1.898 303 A HA -0.128 4.192 4.320 0.001 0.000 0.216 303 A C 2.257 179.849 177.584 0.014 0.000 1.181 303 A CA 1.631 53.680 52.037 0.020 0.000 0.620 303 A CB -0.474 18.536 19.000 0.017 0.000 0.819 303 A HN 0.527 nan 8.150 nan 0.000 0.442 304 R N -0.894 119.613 120.500 0.012 0.000 2.081 304 R HA -0.205 4.135 4.340 0.001 0.000 0.235 304 R C 2.420 178.723 176.300 0.005 0.000 1.131 304 R CA 1.848 57.953 56.100 0.007 0.000 0.960 304 R CB -0.246 30.060 30.300 0.008 0.000 0.856 304 R HN 0.565 nan 8.270 nan 0.000 0.436 305 Q N 0.735 120.540 119.800 0.009 0.000 2.061 305 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 305 Q C 1.850 177.855 176.000 0.008 0.000 0.984 305 Q CA 2.001 57.809 55.803 0.008 0.000 0.846 305 Q CB -0.198 28.548 28.738 0.013 0.000 0.902 305 Q HN 0.453 nan 8.270 nan 0.000 0.421 306 I N -0.103 120.477 120.570 0.016 0.000 2.202 306 I HA -0.248 3.923 4.170 0.001 0.000 0.242 306 I C 2.215 178.334 176.117 0.002 0.000 1.091 306 I CA 1.103 62.415 61.300 0.021 0.000 1.368 306 I CB -0.506 37.518 38.000 0.041 0.000 1.058 306 I HN 0.283 nan 8.210 nan 0.000 0.410 307 A N 0.536 123.354 122.820 -0.003 0.000 2.019 307 A HA -0.155 4.165 4.320 0.001 0.000 0.219 307 A C 2.316 179.880 177.584 -0.034 0.000 1.164 307 A CA 1.379 53.404 52.037 -0.019 0.000 0.644 307 A CB -0.502 18.489 19.000 -0.015 0.000 0.805 307 A HN 0.358 nan 8.150 nan 0.000 0.449 308 R N -0.308 120.176 120.500 -0.027 0.000 2.276 308 R HA 0.033 4.373 4.340 0.001 0.000 0.196 308 R C -0.018 176.256 176.300 -0.043 0.000 0.961 308 R CA 0.153 56.231 56.100 -0.037 0.000 1.024 308 R CB 0.018 30.304 30.300 -0.023 0.000 0.940 308 R HN 0.494 nan 8.270 nan 0.000 0.480 309 D N 0.642 121.022 120.400 -0.033 0.000 2.371 309 D HA 0.012 4.652 4.640 0.001 0.000 0.256 309 D C 0.330 176.603 176.300 -0.045 0.000 1.193 309 D CA 0.178 54.160 54.000 -0.031 0.000 0.881 309 D CB 1.371 42.162 40.800 -0.015 0.000 1.143 309 D HN -0.053 nan 8.370 nan 0.000 0.473 310 S N 3.327 118.998 115.700 -0.048 0.000 2.387 310 S HA -0.171 4.300 4.470 0.001 0.000 0.230 310 S C 1.957 176.528 174.600 -0.049 0.000 1.035 310 S CA 0.958 59.122 58.200 -0.059 0.000 1.014 310 S CB 0.029 63.199 63.200 -0.050 0.000 0.836 310 S HN 0.565 nan 8.310 nan 0.000 0.466 311 L N 0.563 121.766 121.223 -0.034 0.000 2.095 311 L HA -0.033 4.308 4.340 0.001 0.000 0.204 311 L C 2.321 179.178 176.870 -0.021 0.000 1.080 311 L CA 0.613 55.437 54.840 -0.026 0.000 0.759 311 L CB -0.758 41.286 42.059 -0.024 0.000 0.914 311 L HN 0.167 nan 8.230 nan 0.000 0.439 312 V N 0.399 120.301 119.914 -0.020 0.000 2.252 312 V HA -0.350 3.770 4.120 0.001 0.000 0.249 312 V C 2.496 178.567 176.094 -0.039 0.000 1.056 312 V CA 2.053 64.340 62.300 -0.021 0.000 1.022 312 V CB -0.664 31.150 31.823 -0.014 0.000 0.641 312 V HN 0.427 nan 8.190 nan 0.000 0.445 313 K N 0.341 120.712 120.400 -0.049 0.000 2.097 313 K HA -0.157 4.164 4.320 0.001 0.000 0.206 313 K C 2.218 178.807 176.600 -0.020 0.000 1.049 313 K CA 1.941 58.193 56.287 -0.059 0.000 0.933 313 K CB -0.514 31.923 32.500 -0.106 0.000 0.717 313 K HN 0.758 nan 8.250 nan 0.000 0.442 314 T N -0.852 113.693 114.554 -0.015 0.000 2.896 314 T HA 0.043 4.393 4.350 0.001 0.000 0.263 314 T C 2.160 176.910 174.700 0.083 0.000 1.050 314 T CA 0.760 62.887 62.100 0.045 0.000 1.140 314 T CB -0.219 68.653 68.868 0.005 0.000 0.877 314 T HN 0.151 nan 8.240 nan 0.000 0.457 315 A N 2.170 125.005 122.820 0.024 0.000 1.865 315 A HA 0.091 4.411 4.320 0.001 0.000 0.217 315 A C 2.433 180.011 177.584 -0.010 0.000 1.191 315 A CA 1.478 53.519 52.037 0.006 0.000 0.623 315 A CB -1.073 17.925 19.000 -0.004 0.000 0.826 315 A HN 0.519 nan 8.150 nan 0.000 0.444 316 L N -1.851 119.356 121.223 -0.027 0.000 2.079 316 L HA -0.193 4.147 4.340 0.001 0.000 0.210 316 L C 2.507 179.387 176.870 0.018 0.000 1.081 316 L CA 1.653 56.462 54.840 -0.051 0.000 0.752 316 L CB -0.631 41.378 42.059 -0.084 0.000 0.896 316 L HN 0.525 nan 8.230 nan 0.000 0.433 317 F N 1.256 121.163 119.950 -0.073 0.000 2.126 317 F HA -0.139 4.388 4.527 0.000 0.000 0.299 317 F C 2.082 177.864 175.800 -0.030 0.000 1.096 317 F CA 1.555 59.524 58.000 -0.053 0.000 1.255 317 F CB -0.681 38.280 39.000 -0.065 0.000 0.997 317 F HN -0.046 nan 8.300 nan 0.000 0.479 318 G N -1.262 107.386 108.800 -0.253 0.000 3.026 318 G HA2 0.116 4.077 3.960 0.001 0.000 0.208 318 G HA3 0.116 4.077 3.960 0.001 0.000 0.208 318 G C 0.796 175.583 174.900 -0.188 0.000 1.169 318 G CA 0.568 45.474 45.100 -0.323 0.000 0.788 318 G HN 0.356 nan 8.290 nan 0.000 0.533 319 S N -0.728 114.887 115.700 -0.143 0.000 3.490 319 S HA -0.191 4.279 4.470 0.001 0.000 0.301 319 S C 0.125 174.701 174.600 -0.041 0.000 1.233 319 S CA 0.938 59.085 58.200 -0.088 0.000 0.914 319 S CB -1.217 61.930 63.200 -0.088 0.000 1.047 319 S HN 0.669 nan 8.310 nan 0.000 0.602 320 D N 2.139 122.521 120.400 -0.030 0.000 2.295 320 D HA 0.372 5.012 4.640 0.001 0.000 0.248 320 D C -1.833 174.509 176.300 0.069 0.000 1.154 320 D CA -1.799 52.212 54.000 0.018 0.000 0.857 320 D CB 0.928 41.733 40.800 0.009 0.000 1.117 320 D HN 0.050 nan 8.370 nan 0.000 0.468 321 P HA 0.105 nan 4.420 nan 0.000 0.214 321 P C -0.363 177.217 177.300 0.467 0.000 1.826 321 P CA -0.449 62.907 63.100 0.427 0.000 0.977 321 P CB -0.261 31.732 31.700 0.489 0.000 1.930 322 N N 2.252 121.110 118.700 0.264 0.000 2.971 322 N HA -0.035 4.705 4.740 0.001 0.000 0.294 322 N C 1.334 176.927 175.510 0.137 0.000 1.210 322 N CA -0.415 52.692 53.050 0.094 0.000 1.157 322 N CB -0.121 38.370 38.487 0.007 0.000 1.450 322 N HN 0.383 nan 8.380 nan 0.000 0.527 323 W N 1.652 123.076 121.300 0.207 0.000 2.364 323 W HA -0.019 4.642 4.660 0.002 0.000 0.281 323 W C 1.206 177.770 176.519 0.075 0.000 1.219 323 W CA 0.607 58.039 57.345 0.146 0.000 1.220 323 W CB -1.323 28.035 29.460 -0.170 0.000 1.127 323 W HN 0.255 nan 8.180 nan 0.000 0.556 324 G N 1.941 110.325 108.800 -0.693 0.000 2.469 324 G HA2 -0.321 3.639 3.960 0.001 0.000 0.219 324 G HA3 -0.321 3.639 3.960 0.001 0.000 0.219 324 G C 1.823 176.611 174.900 -0.186 0.000 1.150 324 G CA 1.508 46.252 45.100 -0.594 0.000 0.763 324 G HN 0.288 nan 8.290 nan 0.000 0.561 325 R N -0.264 120.168 120.500 -0.112 0.000 2.120 325 R HA -0.019 4.322 4.340 0.001 0.000 0.234 325 R C 2.613 178.932 176.300 0.032 0.000 1.123 325 R CA 1.039 57.120 56.100 -0.032 0.000 0.975 325 R CB -0.483 29.806 30.300 -0.019 0.000 0.866 325 R HN 0.324 nan 8.270 nan 0.000 0.446 326 V N 1.157 121.136 119.914 0.109 0.000 2.343 326 V HA -0.218 3.903 4.120 0.001 0.000 0.247 326 V C 2.143 178.308 176.094 0.118 0.000 1.051 326 V CA 1.566 63.958 62.300 0.152 0.000 1.036 326 V CB -0.325 31.672 31.823 0.290 0.000 0.654 326 V HN 0.189 nan 8.190 nan 0.000 0.451 327 L N 0.032 121.330 121.223 0.125 0.000 2.109 327 L HA -0.051 4.289 4.340 0.001 0.000 0.207 327 L C 2.608 179.509 176.870 0.051 0.000 1.086 327 L CA 1.768 56.670 54.840 0.104 0.000 0.760 327 L CB -0.837 41.312 42.059 0.150 0.000 0.910 327 L HN 0.277 nan 8.230 nan 0.000 0.437 328 A N -0.263 122.568 122.820 0.018 0.000 1.873 328 A HA -0.274 4.047 4.320 0.001 0.000 0.218 328 A C 2.507 180.099 177.584 0.013 0.000 1.193 328 A CA 2.165 54.203 52.037 0.002 0.000 0.629 328 A CB -1.111 17.876 19.000 -0.021 0.000 0.826 328 A HN 0.412 nan 8.150 nan 0.000 0.447 329 A N -0.981 121.851 122.820 0.020 0.000 1.865 329 A HA -0.093 4.228 4.320 0.001 0.000 0.217 329 A C 2.350 179.949 177.584 0.025 0.000 1.191 329 A CA 2.027 54.076 52.037 0.020 0.000 0.623 329 A CB -1.233 17.782 19.000 0.025 0.000 0.826 329 A HN 0.872 nan 8.150 nan 0.000 0.444 330 V N 0.161 120.098 119.914 0.038 0.000 2.759 330 V HA -0.048 4.072 4.120 0.001 0.000 0.256 330 V C 2.299 178.411 176.094 0.031 0.000 1.080 330 V CA 1.976 64.299 62.300 0.037 0.000 1.101 330 V CB -0.725 31.128 31.823 0.050 0.000 0.698 330 V HN 0.592 nan 8.190 nan 0.000 0.477 331 G N -0.643 108.175 108.800 0.030 0.000 2.559 331 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 331 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 331 G C 1.254 176.165 174.900 0.017 0.000 1.126 331 G CA 0.615 45.729 45.100 0.024 0.000 0.778 331 G HN 0.445 nan 8.290 nan 0.000 0.543 332 M N 0.653 120.262 119.600 0.015 0.000 2.428 332 M HA 0.356 4.836 4.480 0.001 0.000 0.239 332 M C 1.242 177.549 176.300 0.011 0.000 1.121 332 M CA -0.857 54.450 55.300 0.011 0.000 1.019 332 M CB -0.125 32.479 32.600 0.007 0.000 1.485 332 M HN 0.145 nan 8.290 nan 0.000 0.484 333 A N 3.206 126.034 122.820 0.014 0.000 2.409 333 A HA 0.403 4.724 4.320 0.001 0.000 0.267 333 A C -1.786 175.805 177.584 0.012 0.000 1.127 333 A CA -0.983 51.062 52.037 0.014 0.000 0.795 333 A CB -0.487 18.523 19.000 0.017 0.000 1.061 333 A HN 0.131 nan 8.150 nan 0.000 0.502 334 P HA 0.151 nan 4.420 nan 0.000 0.238 334 P C -0.457 176.849 177.300 0.010 0.000 1.729 334 P CA 0.604 63.710 63.100 0.010 0.000 1.055 334 P CB -0.865 30.840 31.700 0.008 0.000 1.980 335 I N -2.716 117.861 120.570 0.012 0.000 3.264 335 I HA 0.501 4.672 4.170 0.001 0.000 0.315 335 I C -0.781 175.343 176.117 0.012 0.000 1.154 335 I CA -1.220 60.087 61.300 0.012 0.000 0.962 335 I CB 2.176 40.184 38.000 0.014 0.000 1.265 335 I HN -0.349 nan 8.210 nan 0.000 0.463 336 T N 4.056 118.617 114.554 0.012 0.000 2.799 336 T HA 0.500 4.851 4.350 0.001 0.000 0.296 336 T C -0.406 174.303 174.700 0.014 0.000 0.947 336 T CA 0.156 62.263 62.100 0.012 0.000 1.141 336 T CB 0.256 69.131 68.868 0.010 0.000 0.891 336 T HN 0.376 nan 8.240 nan 0.000 0.533 337 L N 3.327 124.560 121.223 0.015 0.000 2.422 337 L HA 0.575 4.915 4.340 0.001 0.000 0.264 337 L C -1.330 175.552 176.870 0.020 0.000 0.984 337 L CA -0.534 54.318 54.840 0.019 0.000 0.819 337 L CB 2.455 44.527 42.059 0.021 0.000 1.330 337 L HN 0.465 nan 8.230 nan 0.000 0.410 338 D N 4.757 125.171 120.400 0.023 0.000 2.421 338 D HA 0.399 5.039 4.640 0.001 0.000 0.254 338 D C -2.023 174.296 176.300 0.032 0.000 1.238 338 D CA -1.789 52.225 54.000 0.024 0.000 0.919 338 D CB 2.187 42.999 40.800 0.021 0.000 1.152 338 D HN 0.266 nan 8.370 nan 0.000 0.552 339 P HA -0.102 nan 4.420 nan 0.000 0.221 339 P C 0.530 177.862 177.300 0.055 0.000 1.145 339 P CA 0.718 63.846 63.100 0.046 0.000 0.795 339 P CB 0.627 32.353 31.700 0.044 0.000 0.775 340 D N -0.175 120.256 120.400 0.052 0.000 2.269 340 D HA -0.046 4.594 4.640 0.001 0.000 0.208 340 D C 1.560 177.908 176.300 0.081 0.000 0.963 340 D CA 0.798 54.838 54.000 0.068 0.000 0.864 340 D CB -0.188 40.641 40.800 0.049 0.000 0.936 340 D HN 0.299 nan 8.370 nan 0.000 0.505 341 R N -0.111 120.423 120.500 0.057 0.000 2.507 341 R HA 0.336 4.676 4.340 0.001 0.000 0.298 341 R C 0.130 176.455 176.300 0.041 0.000 0.999 341 R CA -0.171 55.959 56.100 0.052 0.000 1.082 341 R CB 0.945 31.263 30.300 0.030 0.000 1.246 341 R HN 0.089 nan 8.270 nan 0.000 0.553 342 I N 0.939 121.532 120.570 0.038 0.000 2.353 342 I HA 0.159 4.330 4.170 0.001 0.000 0.293 342 I C 0.015 176.122 176.117 -0.017 0.000 0.992 342 I CA -0.026 61.286 61.300 0.019 0.000 1.268 342 I CB 1.784 39.805 38.000 0.035 0.000 1.387 342 I HN -0.045 nan 8.210 nan 0.000 0.478 343 S N 4.702 120.383 115.700 -0.032 0.000 2.542 343 S HA 0.729 5.199 4.470 0.001 0.000 0.293 343 S C -0.734 173.813 174.600 -0.088 0.000 1.089 343 S CA -0.638 57.510 58.200 -0.088 0.000 0.961 343 S CB 2.461 65.618 63.200 -0.073 0.000 1.062 343 S HN 0.288 nan 8.310 nan 0.000 0.483 344 V N 2.307 122.120 119.914 -0.167 0.000 2.760 344 V HA 0.744 4.864 4.120 0.001 0.000 0.309 344 V C -0.543 175.401 176.094 -0.250 0.000 1.077 344 V CA -0.832 61.370 62.300 -0.163 0.000 0.910 344 V CB 2.005 33.727 31.823 -0.168 0.000 1.008 344 V HN 0.961 nan 8.190 nan 0.000 0.424 345 S N 3.426 119.049 115.700 -0.127 0.000 2.500 345 S HA 0.821 5.292 4.470 0.001 0.000 0.301 345 S C -1.251 173.420 174.600 0.118 0.000 1.092 345 S CA -0.572 57.565 58.200 -0.105 0.000 1.030 345 S CB 1.485 64.661 63.200 -0.040 0.000 1.031 345 S HN 0.318 nan 8.310 nan 0.000 0.483 346 F N 2.450 122.393 119.950 -0.013 0.000 2.361 346 F HA 0.500 5.027 4.527 0.000 0.000 0.364 346 F C 0.688 176.487 175.800 -0.002 0.000 1.117 346 F CA -1.317 56.686 58.000 0.004 0.000 1.071 346 F CB -0.005 39.008 39.000 0.021 0.000 1.188 346 F HN 0.713 nan 8.300 nan 0.000 0.464 347 N N 2.181 120.988 118.700 0.180 0.000 2.758 347 N HA -0.194 4.546 4.740 0.001 0.000 0.248 347 N C 1.197 176.746 175.510 0.065 0.000 1.076 347 N CA 1.265 54.370 53.050 0.091 0.000 0.696 347 N CB -1.131 37.400 38.487 0.074 0.000 0.979 347 N HN 1.060 nan 8.380 nan 0.000 0.550 348 G N -1.635 107.199 108.800 0.058 0.000 2.383 348 G HA2 -0.203 3.757 3.960 0.001 0.000 0.229 348 G HA3 -0.203 3.757 3.960 0.001 0.000 0.229 348 G C 0.279 175.182 174.900 0.005 0.000 1.089 348 G CA 0.564 45.679 45.100 0.025 0.000 0.640 348 G HN 1.372 nan 8.290 nan 0.000 0.510 349 A N 1.101 123.928 122.820 0.012 0.000 2.451 349 A HA 0.770 5.090 4.320 0.001 0.000 0.266 349 A C 0.912 178.445 177.584 -0.086 0.000 1.119 349 A CA 1.195 53.217 52.037 -0.025 0.000 0.786 349 A CB 0.283 19.280 19.000 -0.004 0.000 1.061 349 A HN 2.167 nan 8.150 nan 0.000 0.503 350 A N 2.159 124.904 122.820 -0.125 0.000 2.477 350 A HA 0.427 4.747 4.320 0.001 0.000 0.246 350 A C 1.075 178.468 177.584 -0.318 0.000 1.078 350 A CA 0.370 52.281 52.037 -0.211 0.000 0.770 350 A CB 0.001 18.890 19.000 -0.185 0.000 1.011 350 A HN 1.971 nan 8.150 nan 0.000 0.494 351 V N -0.843 118.771 119.914 -0.499 0.000 3.562 351 V HA 0.323 4.443 4.120 0.001 0.000 0.270 351 V C 0.512 175.959 176.094 -1.078 0.000 1.418 351 V CA 0.449 62.318 62.300 -0.720 0.000 1.033 351 V CB -0.527 30.783 31.823 -0.856 0.000 0.820 351 V HN 1.039 nan 8.190 nan 0.000 0.441 352 C N 2.505 121.312 119.300 -0.822 0.000 2.516 352 C HA 0.811 5.272 4.460 0.001 0.000 0.338 352 C C -0.652 174.031 174.990 -0.512 0.000 1.132 352 C CA -0.235 58.272 59.018 -0.851 0.000 1.310 352 C CB 0.661 28.008 27.740 -0.654 0.000 1.898 352 C HN 0.681 nan 8.230 nan 0.000 0.452 353 V N 4.457 124.049 119.914 -0.537 0.000 2.444 353 V HA 0.650 4.771 4.120 0.001 0.000 0.294 353 V C 0.183 175.854 176.094 -0.705 0.000 1.022 353 V CA -0.146 61.864 62.300 -0.484 0.000 0.850 353 V CB 0.879 32.427 31.823 -0.458 0.000 0.992 353 V HN 1.396 nan 8.190 nan 0.000 0.426 354 H N 2.137 121.152 119.070 -0.091 0.000 2.445 354 H HA -0.076 4.480 4.556 0.001 0.000 0.322 354 H C 1.175 176.484 175.328 -0.031 0.000 1.053 354 H CA 0.875 56.893 56.048 -0.051 0.000 1.109 354 H CB -1.754 27.984 29.762 -0.040 0.000 1.546 354 H HN 2.374 nan 8.280 nan 0.000 0.397 355 G N -2.223 106.547 108.800 -0.050 0.000 2.199 355 G HA2 -0.224 3.736 3.960 0.001 0.000 0.254 355 G HA3 -0.224 3.736 3.960 0.001 0.000 0.254 355 G C 0.483 175.396 174.900 0.022 0.000 0.982 355 G CA 0.379 45.491 45.100 0.021 0.000 0.632 355 G HN 1.641 nan 8.290 nan 0.000 0.529 356 V N -1.820 118.004 119.914 -0.150 0.000 3.113 356 V HA 0.984 5.104 4.120 0.001 0.000 0.316 356 V C 0.855 176.723 176.094 -0.377 0.000 1.125 356 V CA -0.287 61.948 62.300 -0.107 0.000 1.026 356 V CB 1.473 33.246 31.823 -0.084 0.000 1.080 356 V HN 1.446 nan 8.190 nan 0.000 0.444 357 G N 0.549 109.220 108.800 -0.215 0.000 2.398 357 G HA2 0.551 4.512 3.960 0.001 0.000 0.246 357 G HA3 0.551 4.512 3.960 0.001 0.000 0.246 357 G C 0.068 174.718 174.900 -0.416 0.000 1.289 357 G CA 0.139 44.966 45.100 -0.454 0.000 0.869 357 G HN 1.635 nan 8.290 nan 0.000 0.543 358 A N 4.299 126.792 122.820 -0.545 0.000 2.309 358 A HA 0.696 5.016 4.320 0.001 0.000 0.298 358 A C -2.036 175.417 177.584 -0.219 0.000 1.165 358 A CA -1.379 50.447 52.037 -0.351 0.000 0.821 358 A CB 0.610 19.386 19.000 -0.375 0.000 1.102 358 A HN 0.535 nan 8.150 nan 0.000 0.500 359 P HA 0.245 nan 4.420 nan 0.000 0.262 359 P C 1.055 178.312 177.300 -0.071 0.000 1.182 359 P CA 1.907 64.961 63.100 -0.076 0.000 0.761 359 P CB 0.610 32.277 31.700 -0.056 0.000 0.795 360 G N 2.750 111.526 108.800 -0.039 0.000 2.199 360 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 360 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 360 G C 1.242 176.129 174.900 -0.022 0.000 0.982 360 G CA 0.619 45.704 45.100 -0.025 0.000 0.632 360 G HN 0.668 nan 8.290 nan 0.000 0.529 361 A N 0.760 123.547 122.820 -0.056 0.000 1.896 361 A HA -0.173 4.148 4.320 0.001 0.000 0.220 361 A C 2.250 179.879 177.584 0.076 0.000 1.206 361 A CA 2.301 54.302 52.037 -0.060 0.000 0.647 361 A CB -0.545 18.354 19.000 -0.168 0.000 0.828 361 A HN 0.579 nan 8.150 nan 0.000 0.455 362 R N -0.756 119.817 120.500 0.122 0.000 2.328 362 R HA -0.056 4.284 4.340 0.001 0.000 0.207 362 R C 1.184 177.538 176.300 0.090 0.000 1.056 362 R CA 1.179 57.360 56.100 0.135 0.000 1.016 362 R CB -0.154 30.216 30.300 0.117 0.000 0.872 362 R HN 0.539 nan 8.270 nan 0.000 0.471 363 E N 0.107 120.345 120.200 0.064 0.000 2.400 363 E HA 0.049 4.399 4.350 0.001 0.000 0.195 363 E C 0.144 176.774 176.600 0.051 0.000 1.012 363 E CA 0.032 56.459 56.400 0.045 0.000 0.875 363 E CB 0.354 30.070 29.700 0.027 0.000 0.859 363 E HN -0.099 nan 8.360 nan 0.000 0.498 364 V N 2.743 122.698 119.914 0.068 0.000 2.681 364 V HA -0.117 4.003 4.120 0.001 0.000 0.306 364 V C 0.423 176.567 176.094 0.083 0.000 1.077 364 V CA 0.384 62.733 62.300 0.083 0.000 1.224 364 V CB 0.327 32.226 31.823 0.127 0.000 0.879 364 V HN 0.157 nan 8.190 nan 0.000 0.494 365 D N 4.946 125.382 120.400 0.060 0.000 2.295 365 D HA 0.271 4.911 4.640 0.001 0.000 0.248 365 D C 0.153 176.477 176.300 0.040 0.000 1.154 365 D CA -0.038 53.986 54.000 0.040 0.000 0.857 365 D CB 1.153 41.968 40.800 0.025 0.000 1.117 365 D HN 0.479 nan 8.370 nan 0.000 0.468 366 L N 3.120 124.356 121.223 0.022 0.000 3.289 366 L HA 0.040 4.380 4.340 0.001 0.000 0.291 366 L C 1.762 178.617 176.870 -0.024 0.000 1.279 366 L CA -0.100 54.738 54.840 -0.003 0.000 1.025 366 L CB 0.390 42.436 42.059 -0.021 0.000 1.413 366 L HN 0.313 nan 8.230 nan 0.000 0.593 367 S N -2.872 112.818 115.700 -0.018 0.000 2.489 367 S HA 0.016 4.487 4.470 0.001 0.000 0.228 367 S C 0.661 175.248 174.600 -0.021 0.000 0.995 367 S CA -0.020 58.163 58.200 -0.028 0.000 0.934 367 S CB -0.102 63.084 63.200 -0.023 0.000 0.771 367 S HN 0.255 nan 8.310 nan 0.000 0.522 368 D N 1.545 121.938 120.400 -0.012 0.000 2.357 368 D HA 0.545 5.186 4.640 0.001 0.000 0.242 368 D C 1.301 177.596 176.300 -0.007 0.000 1.153 368 D CA 0.433 54.429 54.000 -0.006 0.000 0.918 368 D CB 1.157 41.956 40.800 -0.001 0.000 1.181 368 D HN 0.214 nan 8.370 nan 0.000 0.435 369 A N 2.153 124.973 122.820 0.000 0.000 1.902 369 A HA -0.115 4.206 4.320 0.001 0.000 0.217 369 A C 0.749 178.333 177.584 0.000 0.000 1.181 369 A CA 1.107 53.147 52.037 0.006 0.000 0.623 369 A CB -0.132 18.876 19.000 0.013 0.000 0.818 369 A HN 0.526 nan 8.150 nan 0.000 0.443 370 D N -0.422 119.977 120.400 -0.002 0.000 2.304 370 D HA 0.491 5.132 4.640 0.001 0.000 0.250 370 D C -0.809 175.482 176.300 -0.015 0.000 1.107 370 D CA 0.413 54.409 54.000 -0.006 0.000 0.885 370 D CB 1.190 41.990 40.800 -0.001 0.000 1.192 370 D HN 0.233 nan 8.370 nan 0.000 0.436 371 I N 1.730 122.285 120.570 -0.026 0.000 2.512 371 I HA 0.101 4.272 4.170 0.001 0.000 0.287 371 I C -0.308 175.790 176.117 -0.032 0.000 1.069 371 I CA -0.689 60.584 61.300 -0.045 0.000 1.056 371 I CB 2.462 40.402 38.000 -0.101 0.000 1.229 371 I HN 0.129 nan 8.210 nan 0.000 0.429 372 D N 7.775 128.174 120.400 -0.003 0.000 2.233 372 D HA 0.500 5.141 4.640 0.001 0.000 0.240 372 D C -0.943 175.394 176.300 0.062 0.000 1.074 372 D CA -0.269 53.745 54.000 0.022 0.000 0.838 372 D CB 1.613 42.434 40.800 0.034 0.000 1.124 372 D HN 0.363 nan 8.370 nan 0.000 0.475 373 I N 2.580 123.189 120.570 0.065 0.000 2.389 373 I HA 0.171 4.342 4.170 0.001 0.000 0.288 373 I C -0.038 176.153 176.117 0.123 0.000 0.999 373 I CA -0.456 60.940 61.300 0.160 0.000 1.129 373 I CB 2.145 40.225 38.000 0.133 0.000 1.288 373 I HN 0.134 nan 8.210 nan 0.000 0.444 374 T N 5.732 120.365 114.554 0.131 0.000 2.792 374 T HA 0.503 4.853 4.350 0.001 0.000 0.280 374 T C -0.397 174.344 174.700 0.068 0.000 0.990 374 T CA -0.449 61.696 62.100 0.075 0.000 0.960 374 T CB 1.768 70.663 68.868 0.045 0.000 0.939 374 T HN 0.156 nan 8.240 nan 0.000 0.439 375 V N 3.439 123.387 119.914 0.057 0.000 2.409 375 V HA 0.422 4.543 4.120 0.001 0.000 0.291 375 V C -0.376 175.734 176.094 0.026 0.000 1.020 375 V CA -0.855 61.472 62.300 0.045 0.000 0.848 375 V CB 1.785 33.646 31.823 0.064 0.000 0.990 375 V HN 0.885 nan 8.190 nan 0.000 0.430 376 D N 3.229 123.636 120.400 0.012 0.000 2.217 376 D HA 0.521 5.161 4.640 0.001 0.000 0.243 376 D C 0.554 176.861 176.300 0.013 0.000 1.054 376 D CA -0.418 53.587 54.000 0.010 0.000 0.838 376 D CB 1.707 42.508 40.800 0.001 0.000 1.162 376 D HN 0.412 nan 8.370 nan 0.000 0.472 377 L N 2.927 124.160 121.223 0.016 0.000 2.664 377 L HA 0.323 4.663 4.340 0.001 0.000 0.233 377 L C 1.444 178.324 176.870 0.017 0.000 1.113 377 L CA 0.001 54.853 54.840 0.019 0.000 0.896 377 L CB 0.079 42.150 42.059 0.020 0.000 1.163 377 L HN 0.795 nan 8.230 nan 0.000 0.497 378 G N 1.733 110.541 108.800 0.013 0.000 2.421 378 G HA2 -0.260 3.700 3.960 0.001 0.000 0.300 378 G HA3 -0.260 3.700 3.960 0.001 0.000 0.300 378 G C 0.633 175.539 174.900 0.010 0.000 0.974 378 G CA 0.715 45.822 45.100 0.011 0.000 1.062 378 G HN 0.402 nan 8.290 nan 0.000 0.514 379 V N -3.742 116.178 119.914 0.010 0.000 3.330 379 V HA 0.770 4.890 4.120 0.001 0.000 0.309 379 V C 1.102 177.200 176.094 0.007 0.000 1.481 379 V CA 0.653 62.959 62.300 0.009 0.000 1.068 379 V CB 0.105 31.935 31.823 0.011 0.000 0.935 379 V HN 1.803 nan 8.190 nan 0.000 0.453 380 G N 1.732 110.535 108.800 0.006 0.000 2.441 380 G HA2 0.378 4.338 3.960 0.001 0.000 0.225 380 G HA3 0.378 4.338 3.960 0.001 0.000 0.225 380 G C -1.179 173.724 174.900 0.005 0.000 1.200 380 G CA 0.348 45.452 45.100 0.005 0.000 0.947 380 G HN 0.444 nan 8.290 nan 0.000 0.484 381 D N -0.763 119.640 120.400 0.005 0.000 2.562 381 D HA 0.373 5.013 4.640 0.001 0.000 0.246 381 D C 1.057 177.360 176.300 0.006 0.000 1.347 381 D CA 0.563 54.566 54.000 0.005 0.000 0.800 381 D CB 0.174 40.976 40.800 0.003 0.000 1.111 381 D HN 0.764 nan 8.370 nan 0.000 0.508 382 G N 0.867 109.671 108.800 0.007 0.000 2.432 382 G HA2 0.396 4.356 3.960 0.001 0.000 0.239 382 G HA3 0.396 4.356 3.960 0.001 0.000 0.239 382 G C -0.216 174.689 174.900 0.008 0.000 1.291 382 G CA -0.175 44.929 45.100 0.007 0.000 0.863 382 G HN 0.379 nan 8.290 nan 0.000 0.560 383 Q N -0.170 119.634 119.800 0.008 0.000 2.418 383 Q HA 0.769 5.109 4.340 0.001 0.000 0.282 383 Q C -1.049 174.956 176.000 0.008 0.000 1.044 383 Q CA -1.186 54.622 55.803 0.008 0.000 0.813 383 Q CB 2.274 31.016 28.738 0.007 0.000 1.428 383 Q HN 1.182 nan 8.270 nan 0.000 0.402 384 A N 1.274 124.099 122.820 0.009 0.000 2.605 384 A HA 0.787 5.107 4.320 0.001 0.000 0.294 384 A C -1.811 175.778 177.584 0.008 0.000 1.062 384 A CA -0.783 51.258 52.037 0.007 0.000 0.682 384 A CB 2.121 21.127 19.000 0.009 0.000 1.278 384 A HN 0.750 nan 8.150 nan 0.000 0.410 385 R N 1.681 122.183 120.500 0.004 0.000 2.628 385 R HA 0.717 5.058 4.340 0.001 0.000 0.288 385 R C -1.699 174.601 176.300 -0.001 0.000 0.980 385 R CA -0.615 55.487 56.100 0.002 0.000 0.891 385 R CB 1.100 31.398 30.300 -0.002 0.000 1.188 385 R HN 0.640 nan 8.270 nan 0.000 0.450 386 I N 4.006 124.577 120.570 0.001 0.000 2.509 386 I HA 0.418 4.588 4.170 0.001 0.000 0.293 386 I C -0.006 176.107 176.117 -0.006 0.000 1.020 386 I CA -0.909 60.390 61.300 -0.001 0.000 1.088 386 I CB 1.974 39.976 38.000 0.003 0.000 1.267 386 I HN 0.608 nan 8.210 nan 0.000 0.430 387 R N 2.822 123.318 120.500 -0.008 0.000 2.254 387 R HA 0.523 4.864 4.340 0.001 0.000 0.318 387 R C -0.082 176.213 176.300 -0.008 0.000 1.031 387 R CA -0.091 56.003 56.100 -0.010 0.000 0.905 387 R CB 1.625 31.918 30.300 -0.012 0.000 1.050 387 R HN 0.654 nan 8.270 nan 0.000 0.456 388 T N 0.545 115.090 114.554 -0.015 0.000 2.716 388 T HA 0.567 4.917 4.350 0.001 0.000 0.286 388 T C -0.624 174.060 174.700 -0.028 0.000 1.052 388 T CA -0.418 61.668 62.100 -0.023 0.000 1.024 388 T CB 1.755 70.603 68.868 -0.034 0.000 1.349 388 T HN 0.704 nan 8.240 nan 0.000 0.525 389 T N -0.671 113.857 114.554 -0.045 0.000 2.716 389 T HA 0.634 4.984 4.350 0.001 0.000 0.286 389 T C -1.214 173.441 174.700 -0.075 0.000 1.052 389 T CA -0.790 61.284 62.100 -0.043 0.000 1.024 389 T CB 1.272 70.123 68.868 -0.027 0.000 1.349 389 T HN 0.736 nan 8.240 nan 0.000 0.525 390 D N 0.184 120.551 120.400 -0.056 0.000 2.387 390 D HA 0.346 4.987 4.640 0.001 0.000 0.251 390 D C -0.541 175.652 176.300 -0.178 0.000 1.141 390 D CA -0.773 53.191 54.000 -0.060 0.000 0.987 390 D CB 0.919 41.758 40.800 0.065 0.000 1.116 390 D HN 0.453 nan 8.370 nan 0.000 0.491 391 L N 1.526 122.626 121.223 -0.205 0.000 2.287 391 L HA 0.278 4.618 4.340 0.001 0.000 0.280 391 L C -0.257 176.302 176.870 -0.518 0.000 1.055 391 L CA -0.290 54.343 54.840 -0.346 0.000 0.863 391 L CB -0.108 41.781 42.059 -0.283 0.000 1.245 391 L HN 0.562 nan 8.230 nan 0.000 0.432 392 S N 2.234 117.555 115.700 -0.630 0.000 2.722 392 S HA 0.397 4.867 4.470 0.001 0.000 0.292 392 S C 1.169 175.309 174.600 -0.766 0.000 1.135 392 S CA -0.552 56.872 58.200 -1.294 0.000 1.003 392 S CB 0.715 63.445 63.200 -0.785 0.000 1.067 392 S HN 0.628 nan 8.310 nan 0.000 0.546 393 H N 0.780 119.448 119.070 -0.670 0.000 2.387 393 H HA -0.064 4.492 4.556 0.000 0.000 0.299 393 H C 2.357 177.618 175.328 -0.111 0.000 1.099 393 H CA 1.919 57.842 56.048 -0.208 0.000 1.315 393 H CB -0.639 29.101 29.762 -0.037 0.000 1.380 393 H HN 0.792 nan 8.280 nan 0.000 0.513 394 A N 0.502 123.330 122.820 0.014 0.000 1.930 394 A HA -0.203 4.117 4.320 0.001 0.000 0.217 394 A C 2.284 179.873 177.584 0.008 0.000 1.175 394 A CA 1.244 53.301 52.037 0.033 0.000 0.627 394 A CB -0.921 18.112 19.000 0.056 0.000 0.815 394 A HN 0.476 nan 8.150 nan 0.000 0.443 395 Y N 0.428 120.653 120.300 -0.125 0.000 2.181 395 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 395 Y C 2.306 178.134 175.900 -0.121 0.000 1.146 395 Y CA 2.009 60.037 58.100 -0.120 0.000 1.164 395 Y CB -0.234 38.137 38.460 -0.148 0.000 0.982 395 Y HN 0.068 nan 8.280 nan 0.000 0.515 396 V N 0.364 120.284 119.914 0.011 0.000 2.307 396 V HA -0.251 3.870 4.120 0.001 0.000 0.245 396 V C 2.305 178.327 176.094 -0.121 0.000 1.045 396 V CA 2.174 64.445 62.300 -0.049 0.000 1.024 396 V CB -0.656 31.166 31.823 -0.000 0.000 0.651 396 V HN 0.358 nan 8.190 nan 0.000 0.449 397 E N 0.633 120.792 120.200 -0.069 0.000 2.058 397 E HA -0.238 4.113 4.350 0.001 0.000 0.194 397 E C 2.164 178.668 176.600 -0.160 0.000 0.997 397 E CA 1.754 58.115 56.400 -0.065 0.000 0.801 397 E CB -0.258 29.442 29.700 0.000 0.000 0.746 397 E HN 0.628 nan 8.360 nan 0.000 0.450 398 E N -0.516 119.561 120.200 -0.206 0.000 2.204 398 E HA -0.101 4.249 4.350 0.001 0.000 0.194 398 E C 1.111 177.313 176.600 -0.664 0.000 0.989 398 E CA 0.713 56.914 56.400 -0.332 0.000 0.824 398 E CB -0.013 29.573 29.700 -0.190 0.000 0.756 398 E HN 0.266 nan 8.360 nan 0.000 0.477 399 N N -0.395 117.980 118.700 -0.542 0.000 2.280 399 N HA -0.009 4.732 4.740 0.001 0.000 0.192 399 N C 1.170 176.459 175.510 -0.368 0.000 1.109 399 N CA 0.459 53.201 53.050 -0.513 0.000 0.855 399 N CB 0.994 39.151 38.487 -0.549 0.000 0.974 399 N HN 0.070 nan 8.380 nan 0.000 0.482 400 S N -1.334 114.173 115.700 -0.322 0.000 2.663 400 S HA 0.267 4.738 4.470 0.001 0.000 0.247 400 S C 1.800 176.307 174.600 -0.155 0.000 1.074 400 S CA 0.201 58.286 58.200 -0.191 0.000 0.955 400 S CB 0.169 63.298 63.200 -0.118 0.000 0.901 400 S HN 0.077 nan 8.310 nan 0.000 0.505 401 A N 0.763 123.477 122.820 -0.177 0.000 2.066 401 A HA 0.410 4.730 4.320 0.001 0.000 0.218 401 A C 0.682 178.304 177.584 0.063 0.000 1.157 401 A CA 0.818 52.835 52.037 -0.033 0.000 0.670 401 A CB -0.563 18.468 19.000 0.050 0.000 0.804 401 A HN 1.031 nan 8.150 nan 0.000 0.453 402 Y N -4.227 116.048 120.300 -0.041 0.000 2.625 402 Y HA 0.686 5.237 4.550 0.001 0.000 0.338 402 Y C -0.430 175.445 175.900 -0.041 0.000 1.123 402 Y CA -1.462 56.616 58.100 -0.036 0.000 1.046 402 Y CB 0.395 38.835 38.460 -0.033 0.000 1.299 402 Y HN -0.203 nan 8.280 nan 0.000 0.464 403 S N 2.123 117.919 115.700 0.161 0.000 2.481 403 S HA 0.628 5.099 4.470 0.001 0.000 0.276 403 S C -0.533 174.146 174.600 0.133 0.000 1.247 403 S CA -0.228 58.016 58.200 0.074 0.000 1.053 403 S CB 0.024 63.258 63.200 0.056 0.000 0.925 403 S HN 0.735 nan 8.310 nan 0.000 0.491 404 S N 0.000 115.718 115.700 0.030 0.000 2.498 404 S HA 0.000 4.470 4.470 0.001 0.000 0.327 404 S CA 0.000 58.229 58.200 0.049 0.000 1.107 404 S CB 0.000 63.243 63.200 0.072 0.000 0.593 404 S HN 0.000 nan 8.310 nan 0.000 0.517