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 3it4_1_B 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 SA 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 0.000 174.687 174.700 -0.021 0.000 1.109 200 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 200 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 201 M N 4.474 124.049 119.600 -0.042 0.000 2.101 201 M HA 0.579 5.062 4.480 0.005 0.000 0.340 201 M C -1.733 174.496 176.300 -0.117 0.000 1.057 201 M CA -0.828 54.429 55.300 -0.071 0.000 0.984 201 M CB 0.326 32.876 32.600 -0.083 0.000 1.560 201 M HN 0.599 nan 8.290 nan 0.000 0.435 202 L N 4.544 125.706 121.223 -0.102 0.000 2.346 202 L HA 0.655 4.999 4.340 0.005 0.000 0.276 202 L C -0.775 176.020 176.870 -0.126 0.000 1.006 202 L CA -0.715 54.058 54.840 -0.113 0.000 0.817 202 L CB 2.172 44.192 42.059 -0.065 0.000 1.272 202 L HN 0.774 nan 8.230 nan 0.000 0.421 203 C N 3.404 122.608 119.300 -0.161 0.000 2.608 203 C HA 0.791 5.254 4.460 0.005 0.000 0.325 203 C C -0.742 174.211 174.990 -0.063 0.000 1.147 203 C CA -0.310 58.640 59.018 -0.114 0.000 1.359 203 C CB 1.527 29.137 27.740 -0.216 0.000 1.912 203 C HN 0.589 nan 8.230 nan 0.000 0.466 204 V N 6.883 126.789 119.914 -0.014 0.000 2.487 204 V HA 0.543 4.667 4.120 0.005 0.000 0.298 204 V C -0.360 175.749 176.094 0.024 0.000 1.028 204 V CA -0.326 61.973 62.300 -0.002 0.000 0.860 204 V CB 1.637 33.457 31.823 -0.004 0.000 0.991 204 V HN 0.800 nan 8.190 nan 0.000 0.427 205 L N 4.596 125.837 121.223 0.030 0.000 2.334 205 L HA 0.838 5.181 4.340 0.005 0.000 0.276 205 L C 0.213 177.099 176.870 0.026 0.000 1.014 205 L CA -0.390 54.474 54.840 0.040 0.000 0.815 205 L CB 2.241 44.334 42.059 0.057 0.000 1.268 205 L HN 0.771 nan 8.230 nan 0.000 0.428 206 T N -1.839 112.730 114.554 0.024 0.000 2.907 206 T HA 0.685 5.038 4.350 0.005 0.000 0.292 206 T C -0.501 174.209 174.700 0.017 0.000 1.043 206 T CA -0.753 61.357 62.100 0.017 0.000 1.003 206 T CB 2.256 71.132 68.868 0.013 0.000 1.084 206 T HN 0.555 nan 8.240 nan 0.000 0.483 207 T N 0.486 115.048 114.554 0.014 0.000 2.956 207 T HA 0.425 4.778 4.350 0.005 0.000 0.312 207 T C -0.545 174.161 174.700 0.009 0.000 1.151 207 T CA -0.546 61.561 62.100 0.012 0.000 1.024 207 T CB 1.494 70.370 68.868 0.013 0.000 1.140 207 T HN 0.800 nan 8.240 nan 0.000 0.473 208 D N 2.209 122.614 120.400 0.008 0.000 2.339 208 D HA 0.309 4.952 4.640 0.005 0.000 0.217 208 D C 0.877 177.181 176.300 0.006 0.000 1.050 208 D CA -0.238 53.766 54.000 0.007 0.000 0.856 208 D CB -0.124 40.679 40.800 0.006 0.000 0.922 208 D HN 0.610 nan 8.370 nan 0.000 0.518 209 A N 0.417 123.241 122.820 0.007 0.000 2.445 209 A HA 0.534 4.857 4.320 0.005 0.000 0.242 209 A C 0.554 178.141 177.584 0.006 0.000 1.075 209 A CA -0.058 51.983 52.037 0.006 0.000 0.777 209 A CB 0.172 19.176 19.000 0.007 0.000 1.013 209 A HN 0.391 nan 8.150 nan 0.000 0.493 210 A N 1.292 124.115 122.820 0.005 0.000 2.309 210 A HA 0.637 4.961 4.320 0.005 0.000 0.290 210 A C 0.304 177.891 177.584 0.005 0.000 1.206 210 A CA 0.364 52.404 52.037 0.005 0.000 0.850 210 A CB -0.190 18.813 19.000 0.004 0.000 1.118 210 A HN 2.403 nan 8.150 nan 0.000 0.523 211 A N 3.171 125.995 122.820 0.006 0.000 2.513 211 A HA 0.581 4.905 4.320 0.005 0.000 0.296 211 A C -0.471 177.117 177.584 0.006 0.000 1.052 211 A CA -0.673 51.368 52.037 0.006 0.000 0.714 211 A CB 0.726 19.731 19.000 0.008 0.000 1.279 211 A HN 0.798 nan 8.150 nan 0.000 0.397 212 E N 2.362 122.565 120.200 0.006 0.000 2.392 212 E HA 0.145 4.498 4.350 0.005 0.000 0.259 212 E C -1.531 175.073 176.600 0.006 0.000 1.108 212 E CA -1.521 54.882 56.400 0.005 0.000 0.916 212 E CB 0.633 30.336 29.700 0.005 0.000 0.989 212 E HN 0.355 nan 8.360 nan 0.000 0.432 213 P HA -0.251 nan 4.420 nan 0.000 0.216 213 P C 1.024 178.329 177.300 0.008 0.000 1.154 213 P CA 1.883 64.987 63.100 0.007 0.000 0.865 213 P CB 0.091 31.794 31.700 0.005 0.000 0.789 214 A N -0.434 122.390 122.820 0.007 0.000 1.978 214 A HA -0.129 4.195 4.320 0.005 0.000 0.220 214 A C 2.275 179.864 177.584 0.008 0.000 1.170 214 A CA 2.061 54.103 52.037 0.007 0.000 0.636 214 A CB -1.480 17.524 19.000 0.006 0.000 0.810 214 A HN 0.224 nan 8.150 nan 0.000 0.448 215 A N -0.357 122.468 122.820 0.008 0.000 1.897 215 A HA 0.100 4.423 4.320 0.005 0.000 0.215 215 A C 2.117 179.708 177.584 0.011 0.000 1.181 215 A CA 1.223 53.266 52.037 0.009 0.000 0.620 215 A CB -0.474 18.531 19.000 0.008 0.000 0.821 215 A HN 0.454 nan 8.150 nan 0.000 0.443 216 L N -0.773 120.457 121.223 0.012 0.000 2.056 216 L HA -0.171 4.173 4.340 0.005 0.000 0.207 216 L C 2.622 179.503 176.870 0.018 0.000 1.078 216 L CA 1.724 56.573 54.840 0.015 0.000 0.749 216 L CB -0.529 41.538 42.059 0.014 0.000 0.901 216 L HN 0.570 nan 8.230 nan 0.000 0.433 217 E N 0.637 120.846 120.200 0.015 0.000 2.058 217 E HA -0.288 4.065 4.350 0.005 0.000 0.194 217 E C 2.377 178.988 176.600 0.019 0.000 0.997 217 E CA 1.267 57.677 56.400 0.017 0.000 0.801 217 E CB 0.038 29.745 29.700 0.013 0.000 0.746 217 E HN 0.274 nan 8.360 nan 0.000 0.450 218 R N 0.098 120.607 120.500 0.015 0.000 2.083 218 R HA -0.176 4.167 4.340 0.005 0.000 0.237 218 R C 2.296 178.607 176.300 0.018 0.000 1.137 218 R CA 1.453 57.562 56.100 0.015 0.000 0.951 218 R CB -0.381 29.925 30.300 0.011 0.000 0.851 218 R HN 0.214 nan 8.270 nan 0.000 0.434 219 A N 1.103 123.934 122.820 0.018 0.000 1.892 219 A HA -0.206 4.117 4.320 0.005 0.000 0.218 219 A C 2.039 179.642 177.584 0.031 0.000 1.188 219 A CA 1.552 53.601 52.037 0.021 0.000 0.631 219 A CB -0.650 18.362 19.000 0.020 0.000 0.822 219 A HN 0.408 nan 8.150 nan 0.000 0.447 220 L N -0.520 120.726 121.223 0.039 0.000 2.072 220 L HA -0.014 4.329 4.340 0.005 0.000 0.205 220 L C 2.431 179.340 176.870 0.065 0.000 1.079 220 L CA 1.735 56.610 54.840 0.059 0.000 0.752 220 L CB -0.629 41.462 42.059 0.054 0.000 0.906 220 L HN 0.328 nan 8.230 nan 0.000 0.436 221 R N -0.699 119.829 120.500 0.046 0.000 2.081 221 R HA -0.118 4.226 4.340 0.005 0.000 0.235 221 R C 2.353 178.677 176.300 0.040 0.000 1.131 221 R CA 1.647 57.773 56.100 0.043 0.000 0.960 221 R CB -0.354 29.964 30.300 0.029 0.000 0.856 221 R HN 0.379 nan 8.270 nan 0.000 0.436 222 R N 0.188 120.705 120.500 0.029 0.000 2.081 222 R HA -0.080 4.263 4.340 0.005 0.000 0.235 222 R C 2.323 178.632 176.300 0.015 0.000 1.131 222 R CA 1.412 57.524 56.100 0.019 0.000 0.960 222 R CB -0.313 29.994 30.300 0.011 0.000 0.856 222 R HN 0.212 nan 8.270 nan 0.000 0.436 223 A N 1.144 123.977 122.820 0.022 0.000 1.897 223 A HA -0.030 4.293 4.320 0.005 0.000 0.215 223 A C 2.357 179.944 177.584 0.005 0.000 1.181 223 A CA 1.446 53.483 52.037 -0.001 0.000 0.620 223 A CB -0.550 18.456 19.000 0.009 0.000 0.821 223 A HN 0.373 nan 8.150 nan 0.000 0.443 224 A N -0.098 122.783 122.820 0.102 0.000 1.933 224 A HA 0.176 4.499 4.320 0.005 0.000 0.218 224 A C 2.451 180.106 177.584 0.118 0.000 1.175 224 A CA 1.976 54.142 52.037 0.215 0.000 0.628 224 A CB -0.898 18.247 19.000 0.242 0.000 0.814 224 A HN 1.019 nan 8.150 nan 0.000 0.444 225 A N -0.453 122.405 122.820 0.064 0.000 1.969 225 A HA 0.246 4.569 4.320 0.005 0.000 0.218 225 A C 2.327 179.920 177.584 0.015 0.000 1.169 225 A CA 1.815 53.876 52.037 0.041 0.000 0.635 225 A CB -0.660 18.357 19.000 0.028 0.000 0.810 225 A HN 1.020 nan 8.150 nan 0.000 0.445 226 A N -1.157 121.657 122.820 -0.010 0.000 2.132 226 A HA 0.227 4.551 4.320 0.005 0.000 0.213 226 A C 2.032 179.573 177.584 -0.072 0.000 1.154 226 A CA 1.909 53.925 52.037 -0.035 0.000 0.753 226 A CB -0.400 18.576 19.000 -0.039 0.000 0.826 226 A HN 0.654 nan 8.150 nan 0.000 0.469 227 T N -4.485 109.998 114.554 -0.119 0.000 3.447 227 T HA 0.206 4.559 4.350 0.005 0.000 0.218 227 T C 1.402 175.991 174.700 -0.185 0.000 0.972 227 T CA 0.575 62.527 62.100 -0.246 0.000 1.264 227 T CB -0.623 67.947 68.868 -0.498 0.000 1.284 227 T HN 0.008 nan 8.240 nan 0.000 0.361 228 F N 2.718 122.670 119.950 0.003 0.000 2.171 228 F HA 0.105 4.635 4.527 0.005 0.000 0.300 228 F C 2.110 177.912 175.800 0.002 0.000 1.090 228 F CA 1.042 59.043 58.000 0.003 0.000 1.293 228 F CB -0.821 38.181 39.000 0.003 0.000 1.013 228 F HN 0.204 nan 8.300 nan 0.000 0.486 229 D N -0.322 120.184 120.400 0.176 0.000 2.348 229 D HA -0.045 4.598 4.640 0.005 0.000 0.216 229 D C 1.581 177.917 176.300 0.060 0.000 0.970 229 D CA 0.726 54.787 54.000 0.102 0.000 0.889 229 D CB -0.141 40.704 40.800 0.076 0.000 0.912 229 D HN 0.292 nan 8.370 nan 0.000 0.524 230 R N -0.304 120.221 120.500 0.042 0.000 2.509 230 R HA 0.208 4.551 4.340 0.005 0.000 0.300 230 R C -0.239 176.071 176.300 0.017 0.000 0.985 230 R CA -0.422 55.689 56.100 0.018 0.000 1.092 230 R CB 0.824 31.123 30.300 -0.002 0.000 1.237 230 R HN -0.024 nan 8.270 nan 0.000 0.546 231 L N 1.398 122.646 121.223 0.041 0.000 2.265 231 L HA 0.392 4.735 4.340 0.005 0.000 0.289 231 L C -1.150 175.747 176.870 0.045 0.000 1.033 231 L CA 0.016 54.883 54.840 0.045 0.000 0.814 231 L CB 1.278 43.390 42.059 0.089 0.000 1.203 231 L HN -0.107 nan 8.230 nan 0.000 0.423 232 D N 5.118 125.532 120.400 0.023 0.000 2.323 232 D HA 0.196 4.839 4.640 0.005 0.000 0.242 232 D C 0.336 176.631 176.300 -0.008 0.000 1.347 232 D CA -0.307 53.700 54.000 0.012 0.000 0.988 232 D CB 0.956 41.760 40.800 0.007 0.000 1.314 232 D HN 0.342 nan 8.370 nan 0.000 0.564 233 I N 1.906 122.473 120.570 -0.005 0.000 2.364 233 I HA -0.001 4.172 4.170 0.005 0.000 0.241 233 I C 1.371 177.438 176.117 -0.083 0.000 1.082 233 I CA 1.021 62.304 61.300 -0.029 0.000 1.401 233 I CB -0.360 37.646 38.000 0.011 0.000 1.126 233 I HN 0.437 nan 8.210 nan 0.000 0.429 234 D N -1.164 119.205 120.400 -0.051 0.000 2.556 234 D HA 0.237 4.880 4.640 0.005 0.000 0.237 234 D C 1.339 177.619 176.300 -0.033 0.000 1.296 234 D CA 0.503 54.447 54.000 -0.093 0.000 0.807 234 D CB 0.118 40.901 40.800 -0.028 0.000 1.084 234 D HN 0.346 nan 8.370 nan 0.000 0.510 235 G N 0.013 108.803 108.800 -0.016 0.000 2.162 235 G HA2 -0.257 3.707 3.960 0.005 0.000 0.260 235 G HA3 -0.257 3.707 3.960 0.005 0.000 0.260 235 G C 0.107 175.014 174.900 0.011 0.000 0.976 235 G CA 0.364 45.461 45.100 -0.005 0.000 0.655 235 G HN 0.402 nan 8.290 nan 0.000 0.533 236 S N -0.193 115.521 115.700 0.023 0.000 2.520 236 S HA 0.487 4.960 4.470 0.005 0.000 0.324 236 S C 0.153 174.767 174.600 0.024 0.000 1.069 236 S CA -0.212 58.005 58.200 0.028 0.000 1.121 236 S CB 1.561 64.787 63.200 0.044 0.000 0.971 236 S HN 0.773 nan 8.310 nan 0.000 0.463 237 C N 4.743 124.053 119.300 0.016 0.000 2.415 237 C HA 0.635 5.098 4.460 0.005 0.000 0.369 237 C C 1.115 176.108 174.990 0.006 0.000 1.279 237 C CA -0.348 58.677 59.018 0.012 0.000 1.886 237 C CB -0.672 27.074 27.740 0.010 0.000 2.468 237 C HN 0.898 nan 8.230 nan 0.000 0.553 238 S N 3.287 118.988 115.700 0.001 0.000 2.632 238 S HA 0.266 4.739 4.470 0.005 0.000 0.267 238 S C 1.301 175.896 174.600 -0.009 0.000 1.276 238 S CA 0.370 58.568 58.200 -0.004 0.000 0.998 238 S CB 1.166 64.362 63.200 -0.007 0.000 0.953 238 S HN 0.979 nan 8.310 nan 0.000 0.547 239 T N -0.013 114.535 114.554 -0.010 0.000 3.160 239 T HA 0.174 4.527 4.350 0.005 0.000 0.257 239 T C 0.897 175.587 174.700 -0.016 0.000 1.147 239 T CA 0.499 62.593 62.100 -0.011 0.000 1.064 239 T CB -0.523 68.339 68.868 -0.009 0.000 0.949 239 T HN 0.670 nan 8.240 nan 0.000 0.526 240 N N 0.462 119.149 118.700 -0.021 0.000 2.166 240 N HA 0.075 4.819 4.740 0.005 0.000 0.213 240 N C -0.955 174.531 175.510 -0.040 0.000 1.222 240 N CA -0.167 52.867 53.050 -0.027 0.000 0.900 240 N CB 0.570 39.042 38.487 -0.025 0.000 1.055 240 N HN 0.325 nan 8.380 nan 0.000 0.515 241 D N 1.724 122.097 120.400 -0.045 0.000 2.488 241 D HA 0.107 4.750 4.640 0.005 0.000 0.238 241 D C -0.040 176.210 176.300 -0.084 0.000 1.138 241 D CA 1.222 55.178 54.000 -0.072 0.000 0.873 241 D CB 0.872 41.628 40.800 -0.073 0.000 1.183 241 D HN -0.058 nan 8.370 nan 0.000 0.458 242 T N 0.796 115.281 114.554 -0.115 0.000 2.956 242 T HA 0.499 4.852 4.350 0.005 0.000 0.312 242 T C -0.763 173.839 174.700 -0.164 0.000 1.151 242 T CA -0.678 61.358 62.100 -0.108 0.000 1.024 242 T CB 1.643 70.467 68.868 -0.074 0.000 1.140 242 T HN 0.010 nan 8.240 nan 0.000 0.473 243 V N 3.756 123.581 119.914 -0.148 0.000 2.577 243 V HA 0.584 4.707 4.120 0.005 0.000 0.303 243 V C -0.743 175.314 176.094 -0.062 0.000 1.042 243 V CA -0.792 61.417 62.300 -0.152 0.000 0.872 243 V CB 1.670 33.367 31.823 -0.210 0.000 0.998 243 V HN 0.714 nan 8.190 nan 0.000 0.423 244 L N 5.060 126.260 121.223 -0.040 0.000 2.346 244 L HA 0.688 5.031 4.340 0.005 0.000 0.274 244 L C -1.102 175.771 176.870 0.006 0.000 1.007 244 L CA -0.840 53.991 54.840 -0.014 0.000 0.818 244 L CB 2.145 44.194 42.059 -0.017 0.000 1.284 244 L HN 0.473 nan 8.230 nan 0.000 0.424 245 L N 3.821 125.051 121.223 0.012 0.000 2.406 245 L HA 0.596 4.939 4.340 0.005 0.000 0.270 245 L C -1.410 175.468 176.870 0.014 0.000 0.982 245 L CA -0.185 54.668 54.840 0.021 0.000 0.843 245 L CB 1.477 43.554 42.059 0.030 0.000 1.225 245 L HN 0.336 nan 8.230 nan 0.000 0.412 246 L N 3.540 124.771 121.223 0.013 0.000 2.334 246 L HA 0.751 5.095 4.340 0.005 0.000 0.276 246 L C 0.120 176.996 176.870 0.010 0.000 1.014 246 L CA -0.110 54.735 54.840 0.009 0.000 0.815 246 L CB 1.972 44.035 42.059 0.007 0.000 1.268 246 L HN 0.645 nan 8.230 nan 0.000 0.428 247 S N -0.481 115.224 115.700 0.008 0.000 2.561 247 S HA 0.441 4.915 4.470 0.005 0.000 0.303 247 S C 0.659 175.263 174.600 0.006 0.000 1.110 247 S CA -0.001 58.204 58.200 0.008 0.000 1.034 247 S CB 1.270 64.475 63.200 0.008 0.000 1.010 247 S HN 0.713 nan 8.310 nan 0.000 0.482 248 S N 3.473 119.177 115.700 0.006 0.000 2.486 248 S HA 0.266 4.739 4.470 0.005 0.000 0.220 248 S C 1.673 176.276 174.600 0.005 0.000 1.011 248 S CA 0.679 58.882 58.200 0.005 0.000 0.921 248 S CB -0.598 62.605 63.200 0.005 0.000 0.785 248 S HN 2.073 nan 8.310 nan 0.000 0.517 249 G N 1.393 110.196 108.800 0.005 0.000 2.180 249 G HA2 -0.296 3.668 3.960 0.005 0.000 0.263 249 G HA3 -0.296 3.668 3.960 0.005 0.000 0.263 249 G C 0.990 175.892 174.900 0.004 0.000 0.989 249 G CA 0.381 45.484 45.100 0.005 0.000 0.692 249 G HN 1.278 nan 8.290 nan 0.000 0.526 250 A N 0.311 123.134 122.820 0.004 0.000 2.125 250 A HA 0.187 4.511 4.320 0.005 0.000 0.219 250 A C 2.607 180.193 177.584 0.004 0.000 1.156 250 A CA 2.476 54.515 52.037 0.004 0.000 0.671 250 A CB -0.544 18.459 19.000 0.004 0.000 0.794 250 A HN 1.764 nan 8.150 nan 0.000 0.459 251 S N -1.184 114.519 115.700 0.004 0.000 2.453 251 S HA -0.081 4.392 4.470 0.005 0.000 0.231 251 S C 0.797 175.399 174.600 0.003 0.000 1.005 251 S CA 1.052 59.254 58.200 0.004 0.000 0.949 251 S CB -0.378 62.824 63.200 0.004 0.000 0.774 251 S HN 0.620 nan 8.310 nan 0.000 0.510 252 E N -0.400 119.802 120.200 0.003 0.000 3.370 252 E HA -0.189 4.164 4.350 0.005 0.000 0.291 252 E C -0.836 175.766 176.600 0.003 0.000 0.916 252 E CA 0.915 57.317 56.400 0.003 0.000 0.981 252 E CB -1.685 28.017 29.700 0.003 0.000 1.498 252 E HN 0.671 nan 8.360 nan 0.000 0.452 253 I N 1.573 122.145 120.570 0.003 0.000 2.321 253 I HA 0.250 4.423 4.170 0.005 0.000 0.291 253 I C -2.230 173.889 176.117 0.004 0.000 0.998 253 I CA -2.093 59.209 61.300 0.003 0.000 1.227 253 I CB 1.068 39.070 38.000 0.003 0.000 1.368 253 I HN -0.239 nan 8.210 nan 0.000 0.466 254 P HA 0.310 nan 4.420 nan 0.000 0.284 254 P C -2.485 174.817 177.300 0.004 0.000 1.432 254 P CA -1.658 61.444 63.100 0.004 0.000 0.929 254 P CB 0.192 31.894 31.700 0.003 0.000 1.158 255 P HA 0.244 nan 4.420 nan 0.000 0.274 255 P C -0.175 177.127 177.300 0.004 0.000 1.237 255 P CA -0.427 62.676 63.100 0.004 0.000 0.793 255 P CB 0.709 32.411 31.700 0.004 0.000 0.977 256 A N 1.271 124.093 122.820 0.003 0.000 2.483 256 A HA -0.006 4.317 4.320 0.005 0.000 0.238 256 A C 1.560 179.146 177.584 0.003 0.000 1.070 256 A CA 0.059 52.098 52.037 0.003 0.000 0.770 256 A CB -0.137 18.864 19.000 0.002 0.000 1.008 256 A HN 0.628 nan 8.150 nan 0.000 0.497 257 Q N 2.162 121.964 119.800 0.004 0.000 2.061 257 Q HA -0.175 4.169 4.340 0.005 0.000 0.204 257 Q C 2.057 178.059 176.000 0.004 0.000 0.984 257 Q CA 3.004 58.810 55.803 0.004 0.000 0.846 257 Q CB -0.551 28.189 28.738 0.004 0.000 0.902 257 Q HN 0.948 nan 8.270 nan 0.000 0.421 258 A N 0.552 123.374 122.820 0.003 0.000 1.948 258 A HA -0.248 4.075 4.320 0.005 0.000 0.220 258 A C 1.813 179.398 177.584 0.001 0.000 1.177 258 A CA 1.998 54.036 52.037 0.002 0.000 0.636 258 A CB -0.797 18.203 19.000 0.001 0.000 0.815 258 A HN 0.549 nan 8.150 nan 0.000 0.449 259 D N -0.662 119.739 120.400 0.002 0.000 2.123 259 D HA -0.082 4.561 4.640 0.005 0.000 0.200 259 D C 1.900 178.201 176.300 0.002 0.000 0.976 259 D CA 1.187 55.188 54.000 0.001 0.000 0.831 259 D CB -0.351 40.450 40.800 0.002 0.000 0.974 259 D HN 0.368 nan 8.370 nan 0.000 0.469 260 L N 1.725 122.950 121.223 0.004 0.000 1.989 260 L HA -0.184 4.160 4.340 0.005 0.000 0.211 260 L C 1.504 178.378 176.870 0.006 0.000 1.071 260 L CA 1.885 56.729 54.840 0.006 0.000 0.749 260 L CB -0.580 41.483 42.059 0.007 0.000 0.890 260 L HN -0.193 nan 8.230 nan 0.000 0.431 261 D N -0.408 119.995 120.400 0.005 0.000 2.127 261 D HA -0.270 4.373 4.640 0.005 0.000 0.190 261 D C 2.103 178.403 176.300 -0.000 0.000 1.000 261 D CA 1.692 55.695 54.000 0.004 0.000 0.839 261 D CB -0.225 40.577 40.800 0.003 0.000 0.955 261 D HN 0.442 nan 8.370 nan 0.000 0.446 262 E N 0.627 120.826 120.200 -0.002 0.000 2.058 262 E HA -0.146 4.207 4.350 0.005 0.000 0.194 262 E C 1.866 178.462 176.600 -0.007 0.000 0.997 262 E CA 1.664 58.060 56.400 -0.006 0.000 0.801 262 E CB -0.446 29.251 29.700 -0.005 0.000 0.746 262 E HN 0.206 nan 8.360 nan 0.000 0.450 263 A N -0.062 122.757 122.820 -0.002 0.000 1.877 263 A HA -0.142 4.182 4.320 0.005 0.000 0.216 263 A C 2.541 180.125 177.584 0.000 0.000 1.186 263 A CA 1.739 53.776 52.037 -0.001 0.000 0.620 263 A CB -0.820 18.182 19.000 0.003 0.000 0.822 263 A HN 0.201 nan 8.150 nan 0.000 0.443 264 V N -0.176 119.741 119.914 0.005 0.000 2.295 264 V HA -0.231 3.892 4.120 0.005 0.000 0.246 264 V C 2.491 178.583 176.094 -0.004 0.000 1.049 264 V CA 1.902 64.210 62.300 0.013 0.000 1.024 264 V CB -0.880 30.957 31.823 0.024 0.000 0.648 264 V HN 0.601 nan 8.190 nan 0.000 0.447 265 L N 0.496 121.709 121.223 -0.016 0.000 1.990 265 L HA -0.223 4.120 4.340 0.005 0.000 0.213 265 L C 2.598 179.434 176.870 -0.058 0.000 1.072 265 L CA 2.074 56.889 54.840 -0.042 0.000 0.755 265 L CB -0.674 41.365 42.059 -0.033 0.000 0.889 265 L HN 0.196 nan 8.230 nan 0.000 0.432 266 R N -1.298 119.180 120.500 -0.037 0.000 2.096 266 R HA -0.109 4.234 4.340 0.005 0.000 0.235 266 R C 2.151 178.427 176.300 -0.040 0.000 1.127 266 R CA 1.453 57.530 56.100 -0.037 0.000 0.968 266 R CB -0.598 29.689 30.300 -0.022 0.000 0.861 266 R HN 0.335 nan 8.270 nan 0.000 0.440 267 V N 0.338 120.236 119.914 -0.026 0.000 2.295 267 V HA -0.313 3.810 4.120 0.005 0.000 0.246 267 V C 2.432 178.505 176.094 -0.035 0.000 1.049 267 V CA 1.658 63.950 62.300 -0.013 0.000 1.024 267 V CB -0.352 31.479 31.823 0.013 0.000 0.648 267 V HN 0.479 nan 8.190 nan 0.000 0.447 268 C N -0.124 119.129 119.300 -0.079 0.000 2.440 268 C HA -0.135 4.328 4.460 0.005 0.000 0.278 268 C C 2.620 177.402 174.990 -0.346 0.000 1.295 268 C CA 1.198 60.073 59.018 -0.237 0.000 1.738 268 C CB -0.921 26.614 27.740 -0.341 0.000 1.987 268 C HN 0.706 nan 8.230 nan 0.000 0.492 269 D N 0.657 120.922 120.400 -0.226 0.000 2.144 269 D HA -0.152 4.491 4.640 0.005 0.000 0.200 269 D C 1.654 177.881 176.300 -0.121 0.000 0.978 269 D CA 1.515 55.405 54.000 -0.184 0.000 0.833 269 D CB -0.261 40.468 40.800 -0.118 0.000 0.961 269 D HN 0.477 nan 8.370 nan 0.000 0.470 270 D N -1.135 119.218 120.400 -0.079 0.000 2.144 270 D HA -0.061 4.582 4.640 0.005 0.000 0.200 270 D C 2.105 178.392 176.300 -0.023 0.000 0.978 270 D CA 0.701 54.677 54.000 -0.040 0.000 0.833 270 D CB 0.020 40.808 40.800 -0.021 0.000 0.961 270 D HN 0.225 nan 8.370 nan 0.000 0.470 271 L N -0.303 120.910 121.223 -0.017 0.000 2.093 271 L HA -0.164 4.180 4.340 0.005 0.000 0.208 271 L C 2.531 179.428 176.870 0.044 0.000 1.085 271 L CA 0.542 55.408 54.840 0.043 0.000 0.755 271 L CB -0.401 41.734 42.059 0.128 0.000 0.904 271 L HN 0.289 nan 8.230 nan 0.000 0.435 272 C N -0.165 119.108 119.300 -0.044 0.000 2.413 272 C HA -0.187 4.277 4.460 0.005 0.000 0.276 272 C C 3.176 178.161 174.990 -0.009 0.000 1.236 272 C CA 0.782 59.778 59.018 -0.036 0.000 1.735 272 C CB -1.034 26.611 27.740 -0.158 0.000 2.031 272 C HN 0.631 nan 8.230 nan 0.000 0.474 273 A N 0.105 122.910 122.820 -0.025 0.000 1.908 273 A HA -0.283 4.040 4.320 0.005 0.000 0.218 273 A C 2.061 179.650 177.584 0.008 0.000 1.181 273 A CA 1.947 53.979 52.037 -0.009 0.000 0.627 273 A CB -0.676 18.315 19.000 -0.015 0.000 0.818 273 A HN 0.787 nan 8.150 nan 0.000 0.445 274 Q N -0.584 119.226 119.800 0.016 0.000 2.119 274 Q HA -0.065 4.278 4.340 0.005 0.000 0.201 274 Q C 2.084 178.105 176.000 0.035 0.000 0.972 274 Q CA 1.333 57.152 55.803 0.026 0.000 0.847 274 Q CB -0.322 28.434 28.738 0.029 0.000 0.903 274 Q HN 0.683 nan 8.270 nan 0.000 0.433 275 L N 0.520 121.773 121.223 0.050 0.000 2.056 275 L HA -0.216 4.128 4.340 0.005 0.000 0.207 275 L C 2.730 179.627 176.870 0.045 0.000 1.078 275 L CA 1.260 56.135 54.840 0.059 0.000 0.749 275 L CB -0.464 41.651 42.059 0.092 0.000 0.901 275 L HN 0.308 nan 8.230 nan 0.000 0.433 276 Q N 0.331 120.153 119.800 0.036 0.000 2.061 276 Q HA -0.265 4.078 4.340 0.005 0.000 0.204 276 Q C 2.230 178.243 176.000 0.022 0.000 0.984 276 Q CA 2.038 57.855 55.803 0.024 0.000 0.846 276 Q CB -0.142 28.603 28.738 0.012 0.000 0.902 276 Q HN 0.519 nan 8.270 nan 0.000 0.421 277 A N 0.229 123.061 122.820 0.020 0.000 2.070 277 A HA -0.161 4.162 4.320 0.005 0.000 0.220 277 A C 1.348 178.947 177.584 0.025 0.000 1.159 277 A CA 1.728 53.777 52.037 0.020 0.000 0.656 277 A CB -0.169 18.841 19.000 0.017 0.000 0.800 277 A HN 0.524 nan 8.150 nan 0.000 0.453 278 D N -1.319 119.098 120.400 0.029 0.000 2.501 278 D HA 0.449 5.092 4.640 0.005 0.000 0.224 278 D C 0.487 176.809 176.300 0.037 0.000 1.202 278 D CA 0.355 54.374 54.000 0.031 0.000 0.829 278 D CB -0.070 40.746 40.800 0.028 0.000 1.023 278 D HN 0.384 nan 8.370 nan 0.000 0.499 279 A N 0.497 123.341 122.820 0.041 0.000 2.507 279 A HA 0.079 4.402 4.320 0.005 0.000 0.235 279 A C 0.407 178.033 177.584 0.071 0.000 1.070 279 A CA 0.021 52.090 52.037 0.054 0.000 0.768 279 A CB 0.083 19.110 19.000 0.046 0.000 1.011 279 A HN 0.343 nan 8.150 nan 0.000 0.502 280 E N 0.412 120.673 120.200 0.102 0.000 2.585 280 E HA 0.279 4.632 4.350 0.005 0.000 0.252 280 E C 1.230 177.927 176.600 0.161 0.000 0.981 280 E CA 1.080 57.546 56.400 0.110 0.000 0.943 280 E CB 0.024 29.776 29.700 0.087 0.000 0.923 280 E HN 1.275 nan 8.360 nan 0.000 0.486 281 G N 2.652 111.505 108.800 0.087 0.000 2.168 281 G HA2 -0.315 3.648 3.960 0.005 0.000 0.257 281 G HA3 -0.315 3.648 3.960 0.005 0.000 0.257 281 G C 0.382 175.314 174.900 0.052 0.000 0.997 281 G CA 0.295 45.439 45.100 0.073 0.000 0.708 281 G HN 0.552 nan 8.290 nan 0.000 0.520 282 V N 1.122 121.068 119.914 0.054 0.000 2.617 282 V HA 0.481 4.604 4.120 0.005 0.000 0.304 282 V C 1.573 177.704 176.094 0.061 0.000 1.040 282 V CA 2.174 64.498 62.300 0.040 0.000 1.149 282 V CB 1.214 33.058 31.823 0.034 0.000 0.914 282 V HN 1.058 nan 8.190 nan 0.000 0.487 283 T N 3.389 117.992 114.554 0.081 0.000 2.964 283 T HA 0.338 4.691 4.350 0.005 0.000 0.250 283 T C 0.388 175.134 174.700 0.075 0.000 0.982 283 T CA -0.277 61.890 62.100 0.112 0.000 0.959 283 T CB 0.336 69.336 68.868 0.219 0.000 1.141 283 T HN 0.527 nan 8.240 nan 0.000 0.494 284 K N 2.181 122.616 120.400 0.058 0.000 2.413 284 K HA 0.476 4.799 4.320 0.005 0.000 0.257 284 K C -0.943 175.660 176.600 0.005 0.000 0.946 284 K CA -0.409 55.892 56.287 0.024 0.000 0.823 284 K CB 2.302 34.811 32.500 0.015 0.000 1.109 284 K HN 0.279 nan 8.250 nan 0.000 0.427 285 R N 1.638 122.138 120.500 0.000 0.000 2.220 285 R HA 0.297 4.640 4.340 0.005 0.000 0.340 285 R C -0.221 176.069 176.300 -0.017 0.000 1.076 285 R CA -0.466 55.631 56.100 -0.006 0.000 0.920 285 R CB 0.495 30.795 30.300 -0.000 0.000 1.062 285 R HN 0.177 nan 8.270 nan 0.000 0.469 286 V N 2.958 122.857 119.914 -0.025 0.000 2.417 286 V HA 0.277 4.400 4.120 0.005 0.000 0.291 286 V C 0.153 176.230 176.094 -0.027 0.000 1.024 286 V CA -0.578 61.699 62.300 -0.038 0.000 0.861 286 V CB 2.052 33.842 31.823 -0.055 0.000 0.985 286 V HN 0.681 nan 8.190 nan 0.000 0.436 287 T N 4.436 118.977 114.554 -0.022 0.000 2.770 287 T HA 0.503 4.856 4.350 0.005 0.000 0.283 287 T C -0.372 174.326 174.700 -0.004 0.000 0.988 287 T CA -0.298 61.795 62.100 -0.011 0.000 0.957 287 T CB 1.413 70.278 68.868 -0.006 0.000 0.930 287 T HN 0.346 nan 8.240 nan 0.000 0.443 288 V N 4.591 124.506 119.914 0.001 0.000 2.347 288 V HA 0.428 4.551 4.120 0.005 0.000 0.280 288 V C 0.297 176.404 176.094 0.021 0.000 1.021 288 V CA -0.586 61.724 62.300 0.016 0.000 0.847 288 V CB 1.362 33.194 31.823 0.014 0.000 0.990 288 V HN 0.930 nan 8.190 nan 0.000 0.444 289 T N 4.695 119.267 114.554 0.031 0.000 2.797 289 T HA 0.597 4.950 4.350 0.005 0.000 0.279 289 T C -0.345 174.374 174.700 0.032 0.000 0.991 289 T CA -0.389 61.726 62.100 0.026 0.000 0.979 289 T CB 1.759 70.640 68.868 0.023 0.000 0.943 289 T HN 0.310 nan 8.240 nan 0.000 0.444 290 V N 4.143 124.072 119.914 0.025 0.000 2.417 290 V HA 0.708 4.831 4.120 0.005 0.000 0.291 290 V C 0.472 176.577 176.094 0.018 0.000 1.024 290 V CA -0.706 61.609 62.300 0.026 0.000 0.861 290 V CB 1.693 33.532 31.823 0.026 0.000 0.985 290 V HN 1.130 nan 8.190 nan 0.000 0.436 291 T N 0.154 114.718 114.554 0.017 0.000 2.907 291 T HA 0.696 5.049 4.350 0.005 0.000 0.290 291 T C 0.760 175.467 174.700 0.011 0.000 1.066 291 T CA -0.072 62.035 62.100 0.012 0.000 1.012 291 T CB 1.735 70.609 68.868 0.009 0.000 1.184 291 T HN 1.817 nan 8.240 nan 0.000 0.522 292 G N 0.008 108.813 108.800 0.009 0.000 2.198 292 G HA2 0.116 4.079 3.960 0.005 0.000 0.260 292 G HA3 0.116 4.079 3.960 0.005 0.000 0.260 292 G C 0.361 175.267 174.900 0.010 0.000 1.025 292 G CA 0.185 45.290 45.100 0.008 0.000 0.769 292 G HN 1.435 nan 8.290 nan 0.000 0.507 293 A N -0.660 122.167 122.820 0.011 0.000 2.287 293 A HA 0.889 5.212 4.320 0.005 0.000 0.273 293 A C 1.732 179.322 177.584 0.009 0.000 1.091 293 A CA 0.703 52.747 52.037 0.011 0.000 0.817 293 A CB 0.530 19.538 19.000 0.012 0.000 1.069 293 A HN 1.672 nan 8.150 nan 0.000 0.492 294 A N 0.405 123.231 122.820 0.010 0.000 1.933 294 A HA 0.229 4.552 4.320 0.005 0.000 0.218 294 A C 1.343 178.931 177.584 0.007 0.000 1.175 294 A CA 2.190 54.232 52.037 0.008 0.000 0.628 294 A CB -0.784 18.221 19.000 0.008 0.000 0.814 294 A HN 1.655 nan 8.150 nan 0.000 0.444 295 T N -5.086 109.472 114.554 0.008 0.000 2.883 295 T HA 0.476 4.830 4.350 0.005 0.000 0.296 295 T C 0.443 175.147 174.700 0.008 0.000 1.117 295 T CA 0.075 62.179 62.100 0.007 0.000 1.006 295 T CB 1.794 70.666 68.868 0.007 0.000 1.191 295 T HN 0.241 nan 8.240 nan 0.000 0.508 296 E N 0.277 120.481 120.200 0.007 0.000 2.085 296 E HA -0.248 4.105 4.350 0.005 0.000 0.194 296 E C 1.317 177.922 176.600 0.008 0.000 0.994 296 E CA 1.914 58.318 56.400 0.007 0.000 0.801 296 E CB -0.185 29.518 29.700 0.005 0.000 0.743 296 E HN 0.782 nan 8.360 nan 0.000 0.453 297 D N 0.244 120.649 120.400 0.008 0.000 2.117 297 D HA -0.173 4.471 4.640 0.005 0.000 0.197 297 D C 1.498 177.804 176.300 0.010 0.000 0.987 297 D CA 1.484 55.490 54.000 0.009 0.000 0.829 297 D CB -0.181 40.625 40.800 0.009 0.000 0.961 297 D HN 0.151 nan 8.370 nan 0.000 0.460 298 D N -0.502 119.904 120.400 0.010 0.000 2.123 298 D HA -0.130 4.513 4.640 0.005 0.000 0.196 298 D C 1.938 178.246 176.300 0.013 0.000 0.992 298 D CA 1.536 55.542 54.000 0.012 0.000 0.833 298 D CB -0.486 40.321 40.800 0.011 0.000 0.954 298 D HN 0.304 nan 8.370 nan 0.000 0.455 299 A N 0.085 122.912 122.820 0.012 0.000 1.933 299 A HA -0.127 4.196 4.320 0.005 0.000 0.218 299 A C 2.102 179.694 177.584 0.014 0.000 1.175 299 A CA 0.992 53.038 52.037 0.014 0.000 0.628 299 A CB -0.628 18.379 19.000 0.012 0.000 0.814 299 A HN 0.275 nan 8.150 nan 0.000 0.444 300 L N -0.313 120.918 121.223 0.012 0.000 2.072 300 L HA -0.053 4.290 4.340 0.005 0.000 0.205 300 L C 2.375 179.252 176.870 0.013 0.000 1.079 300 L CA 1.642 56.489 54.840 0.012 0.000 0.752 300 L CB -0.444 41.621 42.059 0.011 0.000 0.906 300 L HN 0.136 nan 8.230 nan 0.000 0.436 301 V N 0.126 120.048 119.914 0.013 0.000 2.343 301 V HA -0.311 3.812 4.120 0.005 0.000 0.247 301 V C 2.796 178.899 176.094 0.015 0.000 1.051 301 V CA 1.628 63.936 62.300 0.013 0.000 1.036 301 V CB -1.322 30.508 31.823 0.012 0.000 0.654 301 V HN 0.606 nan 8.190 nan 0.000 0.451 302 A N 0.085 122.915 122.820 0.017 0.000 1.865 302 A HA -0.195 4.128 4.320 0.005 0.000 0.217 302 A C 2.450 180.048 177.584 0.023 0.000 1.191 302 A CA 2.423 54.473 52.037 0.022 0.000 0.623 302 A CB -0.962 18.052 19.000 0.024 0.000 0.826 302 A HN 0.593 nan 8.150 nan 0.000 0.444 303 A N -0.716 122.117 122.820 0.021 0.000 1.902 303 A HA -0.180 4.143 4.320 0.005 0.000 0.217 303 A C 2.285 179.878 177.584 0.015 0.000 1.181 303 A CA 1.832 53.882 52.037 0.020 0.000 0.623 303 A CB -0.488 18.522 19.000 0.017 0.000 0.818 303 A HN 0.555 nan 8.150 nan 0.000 0.443 304 R N -1.010 119.497 120.500 0.012 0.000 2.075 304 R HA -0.172 4.171 4.340 0.005 0.000 0.232 304 R C 2.410 178.713 176.300 0.006 0.000 1.126 304 R CA 1.685 57.789 56.100 0.007 0.000 0.963 304 R CB -0.245 30.059 30.300 0.008 0.000 0.858 304 R HN 0.566 nan 8.270 nan 0.000 0.435 305 Q N 0.810 120.616 119.800 0.010 0.000 2.096 305 Q HA -0.155 4.188 4.340 0.005 0.000 0.204 305 Q C 1.830 177.836 176.000 0.010 0.000 0.982 305 Q CA 2.012 57.821 55.803 0.010 0.000 0.850 305 Q CB -0.178 28.569 28.738 0.014 0.000 0.901 305 Q HN 0.463 nan 8.270 nan 0.000 0.422 306 I N -0.159 120.422 120.570 0.017 0.000 2.202 306 I HA -0.234 3.939 4.170 0.005 0.000 0.242 306 I C 2.245 178.364 176.117 0.003 0.000 1.091 306 I CA 1.005 62.318 61.300 0.021 0.000 1.368 306 I CB -0.535 37.490 38.000 0.042 0.000 1.058 306 I HN 0.273 nan 8.210 nan 0.000 0.410 307 A N 0.778 123.596 122.820 -0.003 0.000 1.972 307 A HA -0.157 4.166 4.320 0.005 0.000 0.219 307 A C 2.335 179.899 177.584 -0.034 0.000 1.169 307 A CA 1.420 53.445 52.037 -0.019 0.000 0.635 307 A CB -0.494 18.497 19.000 -0.015 0.000 0.810 307 A HN 0.357 nan 8.150 nan 0.000 0.446 308 R N -0.461 120.022 120.500 -0.027 0.000 2.276 308 R HA 0.036 4.380 4.340 0.005 0.000 0.196 308 R C -0.209 176.066 176.300 -0.041 0.000 0.961 308 R CA 0.301 56.379 56.100 -0.037 0.000 1.024 308 R CB -0.176 30.110 30.300 -0.024 0.000 0.940 308 R HN 0.577 nan 8.270 nan 0.000 0.480 309 D N 0.066 120.448 120.400 -0.030 0.000 2.417 309 D HA 0.010 4.653 4.640 0.005 0.000 0.250 309 D C 0.525 176.802 176.300 -0.039 0.000 1.166 309 D CA 0.167 54.152 54.000 -0.025 0.000 0.881 309 D CB 1.121 41.914 40.800 -0.011 0.000 1.164 309 D HN -0.154 nan 8.370 nan 0.000 0.467 310 S N 2.777 118.453 115.700 -0.040 0.000 2.399 310 S HA -0.107 4.366 4.470 0.005 0.000 0.231 310 S C 1.821 176.397 174.600 -0.040 0.000 1.022 310 S CA 0.589 58.758 58.200 -0.051 0.000 0.983 310 S CB -0.111 63.065 63.200 -0.042 0.000 0.803 310 S HN 0.548 nan 8.310 nan 0.000 0.480 311 L N 0.703 121.910 121.223 -0.026 0.000 2.109 311 L HA -0.022 4.321 4.340 0.005 0.000 0.207 311 L C 2.295 179.156 176.870 -0.016 0.000 1.086 311 L CA 0.640 55.468 54.840 -0.019 0.000 0.760 311 L CB -0.658 41.391 42.059 -0.018 0.000 0.910 311 L HN 0.186 nan 8.230 nan 0.000 0.437 312 V N 0.336 120.241 119.914 -0.016 0.000 2.287 312 V HA -0.309 3.814 4.120 0.005 0.000 0.248 312 V C 2.452 178.526 176.094 -0.034 0.000 1.053 312 V CA 1.904 64.195 62.300 -0.016 0.000 1.027 312 V CB -0.505 31.313 31.823 -0.007 0.000 0.646 312 V HN 0.422 nan 8.190 nan 0.000 0.447 313 K N 0.268 120.641 120.400 -0.045 0.000 2.148 313 K HA -0.132 4.191 4.320 0.005 0.000 0.204 313 K C 2.179 178.766 176.600 -0.022 0.000 1.050 313 K CA 1.817 58.069 56.287 -0.058 0.000 0.942 313 K CB -0.427 32.011 32.500 -0.105 0.000 0.724 313 K HN 0.735 nan 8.250 nan 0.000 0.446 314 T N -1.187 113.361 114.554 -0.010 0.000 2.942 314 T HA 0.065 4.418 4.350 0.005 0.000 0.265 314 T C 2.136 176.883 174.700 0.078 0.000 1.062 314 T CA 0.710 62.841 62.100 0.052 0.000 1.139 314 T CB -0.151 68.731 68.868 0.023 0.000 0.883 314 T HN 0.125 nan 8.240 nan 0.000 0.468 315 A N 2.128 124.961 122.820 0.023 0.000 1.877 315 A HA 0.117 4.440 4.320 0.005 0.000 0.216 315 A C 2.425 180.004 177.584 -0.009 0.000 1.186 315 A CA 1.414 53.454 52.037 0.005 0.000 0.620 315 A CB -0.982 18.017 19.000 -0.002 0.000 0.822 315 A HN 0.540 nan 8.150 nan 0.000 0.443 316 L N -1.897 119.314 121.223 -0.020 0.000 2.083 316 L HA -0.161 4.182 4.340 0.005 0.000 0.209 316 L C 2.498 179.391 176.870 0.038 0.000 1.083 316 L CA 1.501 56.319 54.840 -0.037 0.000 0.752 316 L CB -0.663 41.353 42.059 -0.072 0.000 0.899 316 L HN 0.498 nan 8.230 nan 0.000 0.433 317 F N 1.486 121.389 119.950 -0.078 0.000 2.161 317 F HA -0.119 4.411 4.527 0.005 0.000 0.300 317 F C 2.097 177.871 175.800 -0.043 0.000 1.089 317 F CA 1.400 59.361 58.000 -0.064 0.000 1.282 317 F CB -0.668 38.279 39.000 -0.088 0.000 1.010 317 F HN -0.041 nan 8.300 nan 0.000 0.485 318 G N -1.173 107.503 108.800 -0.207 0.000 2.848 318 G HA2 0.022 3.985 3.960 0.005 0.000 0.208 318 G HA3 0.022 3.985 3.960 0.005 0.000 0.208 318 G C 0.860 175.661 174.900 -0.165 0.000 1.152 318 G CA 0.595 45.532 45.100 -0.271 0.000 0.789 318 G HN 0.320 nan 8.290 nan 0.000 0.531 319 S N -0.486 115.144 115.700 -0.117 0.000 3.587 319 S HA -0.195 4.278 4.470 0.005 0.000 0.337 319 S C -0.085 174.494 174.600 -0.036 0.000 1.119 319 S CA 1.038 59.195 58.200 -0.071 0.000 0.976 319 S CB -1.154 62.003 63.200 -0.071 0.000 0.922 319 S HN 0.716 nan 8.310 nan 0.000 0.503 320 D N 1.527 121.911 120.400 -0.027 0.000 2.280 320 D HA 0.423 5.066 4.640 0.005 0.000 0.236 320 D C -2.108 174.234 176.300 0.070 0.000 1.082 320 D CA -2.033 51.977 54.000 0.016 0.000 0.834 320 D CB 1.056 41.858 40.800 0.004 0.000 1.100 320 D HN -0.004 nan 8.370 nan 0.000 0.486 321 P HA 0.127 nan 4.420 nan 0.000 0.220 321 P C -0.402 177.152 177.300 0.423 0.000 1.806 321 P CA -0.416 62.917 63.100 0.389 0.000 0.976 321 P CB -0.270 31.691 31.700 0.435 0.000 1.952 322 N N 2.299 121.153 118.700 0.256 0.000 3.178 322 N HA -0.022 4.722 4.740 0.005 0.000 0.300 322 N C 1.323 176.915 175.510 0.137 0.000 1.242 322 N CA -0.572 52.537 53.050 0.098 0.000 1.192 322 N CB -0.205 38.290 38.487 0.012 0.000 1.463 322 N HN 0.377 nan 8.380 nan 0.000 0.539 323 W N 1.372 122.800 121.300 0.212 0.000 2.364 323 W HA -0.028 4.633 4.660 0.001 0.000 0.281 323 W C 1.091 177.653 176.519 0.071 0.000 1.219 323 W CA 0.690 58.122 57.345 0.144 0.000 1.220 323 W CB -1.244 28.097 29.460 -0.199 0.000 1.127 323 W HN 0.271 nan 8.180 nan 0.000 0.556 324 G N 1.554 109.890 108.800 -0.775 0.000 2.462 324 G HA2 -0.282 3.682 3.960 0.005 0.000 0.220 324 G HA3 -0.282 3.682 3.960 0.005 0.000 0.220 324 G C 1.850 176.625 174.900 -0.209 0.000 1.121 324 G CA 0.940 45.643 45.100 -0.661 0.000 0.758 324 G HN 0.297 nan 8.290 nan 0.000 0.559 325 R N -0.512 119.924 120.500 -0.106 0.000 2.115 325 R HA 0.062 4.405 4.340 0.005 0.000 0.226 325 R C 2.605 178.928 176.300 0.038 0.000 1.100 325 R CA 0.704 56.787 56.100 -0.028 0.000 0.980 325 R CB -0.206 30.087 30.300 -0.011 0.000 0.875 325 R HN 0.313 nan 8.270 nan 0.000 0.445 326 V N 0.991 120.978 119.914 0.121 0.000 2.358 326 V HA -0.204 3.919 4.120 0.005 0.000 0.246 326 V C 2.055 178.226 176.094 0.128 0.000 1.047 326 V CA 1.408 63.806 62.300 0.163 0.000 1.035 326 V CB -0.285 31.720 31.823 0.303 0.000 0.658 326 V HN 0.182 nan 8.190 nan 0.000 0.452 327 L N 0.348 121.653 121.223 0.136 0.000 2.056 327 L HA -0.099 4.245 4.340 0.005 0.000 0.207 327 L C 2.614 179.518 176.870 0.056 0.000 1.078 327 L CA 2.109 57.017 54.840 0.114 0.000 0.749 327 L CB -0.914 41.239 42.059 0.156 0.000 0.901 327 L HN 0.282 nan 8.230 nan 0.000 0.433 328 A N -0.712 122.120 122.820 0.020 0.000 1.902 328 A HA -0.170 4.153 4.320 0.005 0.000 0.217 328 A C 2.478 180.071 177.584 0.015 0.000 1.181 328 A CA 1.816 53.856 52.037 0.004 0.000 0.623 328 A CB -0.929 18.058 19.000 -0.021 0.000 0.818 328 A HN 0.403 nan 8.150 nan 0.000 0.443 329 A N -0.901 121.932 122.820 0.023 0.000 1.855 329 A HA -0.021 4.303 4.320 0.005 0.000 0.215 329 A C 2.297 179.898 177.584 0.028 0.000 1.191 329 A CA 1.720 53.771 52.037 0.023 0.000 0.613 329 A CB -1.142 17.874 19.000 0.026 0.000 0.829 329 A HN 0.680 nan 8.150 nan 0.000 0.442 330 V N 0.228 120.167 119.914 0.042 0.000 2.626 330 V HA -0.100 4.024 4.120 0.005 0.000 0.252 330 V C 2.373 178.488 176.094 0.034 0.000 1.067 330 V CA 2.062 64.387 62.300 0.041 0.000 1.081 330 V CB -0.766 31.090 31.823 0.055 0.000 0.686 330 V HN 0.588 nan 8.190 nan 0.000 0.468 331 G N -0.870 107.950 108.800 0.033 0.000 2.559 331 G HA2 -0.182 3.781 3.960 0.005 0.000 0.216 331 G HA3 -0.182 3.781 3.960 0.005 0.000 0.216 331 G C 1.279 176.191 174.900 0.020 0.000 1.126 331 G CA 0.600 45.716 45.100 0.027 0.000 0.778 331 G HN 0.433 nan 8.290 nan 0.000 0.543 332 M N 0.694 120.304 119.600 0.017 0.000 2.502 332 M HA 0.351 4.834 4.480 0.005 0.000 0.243 332 M C 1.402 177.709 176.300 0.013 0.000 1.130 332 M CA -0.877 54.431 55.300 0.013 0.000 1.055 332 M CB -0.293 32.312 32.600 0.009 0.000 1.457 332 M HN 0.155 nan 8.290 nan 0.000 0.488 333 A N 3.260 126.090 122.820 0.016 0.000 2.488 333 A HA 0.301 4.624 4.320 0.005 0.000 0.249 333 A C -1.712 175.880 177.584 0.014 0.000 1.083 333 A CA -0.759 51.287 52.037 0.015 0.000 0.768 333 A CB -0.594 18.416 19.000 0.018 0.000 1.017 333 A HN 0.167 nan 8.150 nan 0.000 0.496 334 P HA 0.249 nan 4.420 nan 0.000 0.230 334 P C -0.634 176.673 177.300 0.011 0.000 1.791 334 P CA 0.386 63.493 63.100 0.011 0.000 1.020 334 P CB -0.893 30.812 31.700 0.009 0.000 1.977 335 I N -3.375 117.203 120.570 0.012 0.000 3.174 335 I HA 0.532 4.705 4.170 0.005 0.000 0.313 335 I C -0.553 175.572 176.117 0.013 0.000 1.155 335 I CA -1.213 60.094 61.300 0.013 0.000 0.977 335 I CB 2.009 40.018 38.000 0.014 0.000 1.248 335 I HN -0.368 nan 8.210 nan 0.000 0.453 336 T N 3.959 118.520 114.554 0.012 0.000 2.799 336 T HA 0.503 4.856 4.350 0.005 0.000 0.296 336 T C -0.523 174.186 174.700 0.015 0.000 0.947 336 T CA 0.299 62.407 62.100 0.012 0.000 1.141 336 T CB 0.089 68.963 68.868 0.011 0.000 0.891 336 T HN 0.444 nan 8.240 nan 0.000 0.533 337 L N 3.629 124.862 121.223 0.016 0.000 2.472 337 L HA 0.553 4.897 4.340 0.005 0.000 0.260 337 L C -1.628 175.254 176.870 0.020 0.000 0.963 337 L CA -0.607 54.245 54.840 0.020 0.000 0.829 337 L CB 2.473 44.546 42.059 0.023 0.000 1.348 337 L HN 0.432 nan 8.230 nan 0.000 0.408 338 D N 5.026 125.440 120.400 0.023 0.000 2.462 338 D HA 0.424 5.067 4.640 0.005 0.000 0.245 338 D C -2.037 174.282 176.300 0.032 0.000 1.122 338 D CA -1.987 52.028 54.000 0.024 0.000 0.864 338 D CB 2.295 43.107 40.800 0.020 0.000 1.098 338 D HN 0.288 nan 8.370 nan 0.000 0.541 339 P HA -0.062 nan 4.420 nan 0.000 0.222 339 P C 0.351 177.685 177.300 0.057 0.000 1.147 339 P CA 0.634 63.763 63.100 0.047 0.000 0.790 339 P CB 0.571 32.298 31.700 0.045 0.000 0.780 340 D N -0.375 120.057 120.400 0.053 0.000 2.349 340 D HA 0.027 4.670 4.640 0.005 0.000 0.224 340 D C 1.394 177.742 176.300 0.079 0.000 1.029 340 D CA 0.425 54.467 54.000 0.069 0.000 0.879 340 D CB 0.078 40.908 40.800 0.051 0.000 0.906 340 D HN 0.307 nan 8.370 nan 0.000 0.528 341 R N -0.201 120.334 120.500 0.058 0.000 2.565 341 R HA 0.310 4.653 4.340 0.005 0.000 0.347 341 R C 0.294 176.617 176.300 0.039 0.000 1.010 341 R CA -0.211 55.920 56.100 0.053 0.000 1.126 341 R CB 1.239 31.558 30.300 0.032 0.000 1.331 341 R HN 0.039 nan 8.270 nan 0.000 0.552 342 I N 1.415 122.006 120.570 0.036 0.000 2.416 342 I HA 0.090 4.263 4.170 0.005 0.000 0.288 342 I C 0.083 176.186 176.117 -0.023 0.000 1.051 342 I CA 0.345 61.656 61.300 0.017 0.000 1.375 342 I CB 1.435 39.457 38.000 0.036 0.000 1.407 342 I HN -0.057 nan 8.210 nan 0.000 0.516 343 S N 4.993 120.670 115.700 -0.038 0.000 2.536 343 S HA 0.749 5.223 4.470 0.005 0.000 0.298 343 S C -0.620 173.925 174.600 -0.091 0.000 1.083 343 S CA -0.649 57.495 58.200 -0.094 0.000 0.995 343 S CB 2.405 65.559 63.200 -0.075 0.000 1.058 343 S HN 0.311 nan 8.310 nan 0.000 0.488 344 V N 2.251 122.064 119.914 -0.167 0.000 2.808 344 V HA 0.723 4.846 4.120 0.005 0.000 0.308 344 V C -0.521 175.428 176.094 -0.242 0.000 1.099 344 V CA -0.829 61.376 62.300 -0.159 0.000 0.920 344 V CB 2.064 33.783 31.823 -0.173 0.000 1.014 344 V HN 0.963 nan 8.190 nan 0.000 0.425 345 S N 3.425 119.052 115.700 -0.121 0.000 2.536 345 S HA 0.875 5.349 4.470 0.005 0.000 0.298 345 S C -1.346 173.334 174.600 0.134 0.000 1.083 345 S CA -0.588 57.557 58.200 -0.092 0.000 0.995 345 S CB 1.828 65.010 63.200 -0.031 0.000 1.058 345 S HN 0.323 nan 8.310 nan 0.000 0.488 346 F N 1.930 121.870 119.950 -0.017 0.000 2.449 346 F HA 0.515 5.045 4.527 0.006 0.000 0.342 346 F C 0.634 176.432 175.800 -0.003 0.000 1.127 346 F CA -1.481 56.520 58.000 0.003 0.000 0.975 346 F CB 0.703 39.715 39.000 0.020 0.000 1.146 346 F HN 0.714 nan 8.300 nan 0.000 0.444 347 N N 2.075 120.879 118.700 0.173 0.000 2.710 347 N HA -0.218 4.525 4.740 0.005 0.000 0.249 347 N C 1.257 176.807 175.510 0.067 0.000 1.059 347 N CA 1.442 54.545 53.050 0.089 0.000 0.720 347 N CB -1.042 37.487 38.487 0.069 0.000 0.983 347 N HN 1.117 nan 8.380 nan 0.000 0.544 348 G N -2.541 106.297 108.800 0.063 0.000 2.225 348 G HA2 -0.169 3.794 3.960 0.005 0.000 0.254 348 G HA3 -0.169 3.794 3.960 0.005 0.000 0.254 348 G C 0.201 175.106 174.900 0.008 0.000 0.988 348 G CA 0.745 45.862 45.100 0.029 0.000 0.625 348 G HN 1.204 nan 8.290 nan 0.000 0.527 349 A N 0.327 123.156 122.820 0.016 0.000 2.301 349 A HA 0.901 5.224 4.320 0.005 0.000 0.298 349 A C 0.695 178.225 177.584 -0.090 0.000 1.185 349 A CA 0.837 52.860 52.037 -0.023 0.000 0.830 349 A CB 0.912 19.912 19.000 0.000 0.000 1.112 349 A HN 2.048 nan 8.150 nan 0.000 0.508 350 A N 1.714 124.455 122.820 -0.132 0.000 2.488 350 A HA 0.440 4.763 4.320 0.005 0.000 0.249 350 A C 1.047 178.428 177.584 -0.337 0.000 1.083 350 A CA 0.376 52.279 52.037 -0.223 0.000 0.768 350 A CB -0.070 18.809 19.000 -0.200 0.000 1.017 350 A HN 1.951 nan 8.150 nan 0.000 0.496 351 V N -0.529 119.070 119.914 -0.525 0.000 3.473 351 V HA 0.296 4.419 4.120 0.005 0.000 0.253 351 V C 0.638 176.040 176.094 -1.154 0.000 1.340 351 V CA 0.536 62.368 62.300 -0.780 0.000 1.103 351 V CB -0.521 30.744 31.823 -0.930 0.000 0.881 351 V HN 0.933 nan 8.190 nan 0.000 0.451 352 C N 2.491 121.265 119.300 -0.876 0.000 2.431 352 C HA 0.840 5.303 4.460 0.005 0.000 0.321 352 C C -0.601 174.079 174.990 -0.516 0.000 1.202 352 C CA -0.212 58.291 59.018 -0.858 0.000 1.398 352 C CB 0.649 28.006 27.740 -0.637 0.000 2.047 352 C HN 0.694 nan 8.230 nan 0.000 0.465 353 V N 4.243 123.837 119.914 -0.534 0.000 2.531 353 V HA 0.647 4.771 4.120 0.005 0.000 0.301 353 V C 0.074 175.767 176.094 -0.668 0.000 1.034 353 V CA -0.250 61.762 62.300 -0.480 0.000 0.865 353 V CB 1.006 32.551 31.823 -0.462 0.000 0.995 353 V HN 1.380 nan 8.190 nan 0.000 0.424 354 H N 1.871 120.889 119.070 -0.087 0.000 2.557 354 H HA -0.084 4.474 4.556 0.003 0.000 0.319 354 H C 1.171 176.481 175.328 -0.031 0.000 1.102 354 H CA 0.870 56.889 56.048 -0.049 0.000 1.126 354 H CB -1.832 27.907 29.762 -0.039 0.000 1.498 354 H HN 2.499 nan 8.280 nan 0.000 0.411 355 G N -2.201 106.577 108.800 -0.036 0.000 2.184 355 G HA2 -0.220 3.743 3.960 0.005 0.000 0.264 355 G HA3 -0.220 3.743 3.960 0.005 0.000 0.264 355 G C 0.525 175.444 174.900 0.031 0.000 0.975 355 G CA 0.667 45.782 45.100 0.025 0.000 0.642 355 G HN 1.653 nan 8.290 nan 0.000 0.536 356 V N -2.315 117.520 119.914 -0.131 0.000 3.158 356 V HA 0.996 5.119 4.120 0.005 0.000 0.315 356 V C 0.923 176.799 176.094 -0.364 0.000 1.148 356 V CA -0.331 61.922 62.300 -0.078 0.000 1.042 356 V CB 1.438 33.232 31.823 -0.047 0.000 1.101 356 V HN 1.372 nan 8.190 nan 0.000 0.448 357 G N 0.318 108.992 108.800 -0.211 0.000 2.441 357 G HA2 0.549 4.513 3.960 0.005 0.000 0.243 357 G HA3 0.549 4.513 3.960 0.005 0.000 0.243 357 G C 0.133 174.780 174.900 -0.423 0.000 1.281 357 G CA 0.074 44.882 45.100 -0.487 0.000 0.854 357 G HN 1.620 nan 8.290 nan 0.000 0.560 358 A N 3.914 126.405 122.820 -0.547 0.000 2.401 358 A HA 0.607 4.930 4.320 0.005 0.000 0.259 358 A C -1.899 175.561 177.584 -0.207 0.000 1.103 358 A CA -1.105 50.723 52.037 -0.348 0.000 0.789 358 A CB 0.224 19.001 19.000 -0.372 0.000 1.035 358 A HN 0.539 nan 8.150 nan 0.000 0.491 359 P HA 0.262 nan 4.420 nan 0.000 0.262 359 P C 1.044 178.300 177.300 -0.073 0.000 1.182 359 P CA 1.881 64.936 63.100 -0.075 0.000 0.761 359 P CB 0.633 32.300 31.700 -0.054 0.000 0.795 360 G N 2.660 111.435 108.800 -0.041 0.000 2.195 360 G HA2 -0.321 3.642 3.960 0.005 0.000 0.246 360 G HA3 -0.321 3.642 3.960 0.005 0.000 0.246 360 G C 1.230 176.117 174.900 -0.023 0.000 0.984 360 G CA 0.501 45.586 45.100 -0.026 0.000 0.633 360 G HN 0.663 nan 8.290 nan 0.000 0.525 361 A N 0.533 123.320 122.820 -0.055 0.000 1.917 361 A HA -0.071 4.252 4.320 0.005 0.000 0.219 361 A C 2.224 179.855 177.584 0.078 0.000 1.182 361 A CA 2.140 54.138 52.037 -0.065 0.000 0.633 361 A CB -0.446 18.430 19.000 -0.207 0.000 0.819 361 A HN 0.554 nan 8.150 nan 0.000 0.448 362 R N -0.733 119.836 120.500 0.115 0.000 2.307 362 R HA -0.002 4.341 4.340 0.005 0.000 0.199 362 R C 0.592 176.946 176.300 0.090 0.000 1.000 362 R CA 0.997 57.178 56.100 0.135 0.000 1.023 362 R CB -0.038 30.336 30.300 0.123 0.000 0.908 362 R HN 0.506 nan 8.270 nan 0.000 0.473 363 E N 0.025 120.264 120.200 0.064 0.000 2.481 363 E HA 0.075 4.428 4.350 0.005 0.000 0.198 363 E C -0.218 176.414 176.600 0.052 0.000 1.027 363 E CA -0.046 56.382 56.400 0.048 0.000 0.900 363 E CB 0.682 30.399 29.700 0.029 0.000 0.993 363 E HN -0.101 nan 8.360 nan 0.000 0.482 364 V N 2.339 122.298 119.914 0.075 0.000 2.599 364 V HA -0.053 4.070 4.120 0.005 0.000 0.300 364 V C 0.247 176.395 176.094 0.089 0.000 1.034 364 V CA 0.090 62.443 62.300 0.088 0.000 1.115 364 V CB 0.643 32.547 31.823 0.137 0.000 0.934 364 V HN 0.146 nan 8.190 nan 0.000 0.485 365 D N 5.054 125.492 120.400 0.063 0.000 2.339 365 D HA 0.250 4.894 4.640 0.005 0.000 0.241 365 D C 0.269 176.593 176.300 0.040 0.000 1.183 365 D CA -0.031 53.995 54.000 0.043 0.000 0.859 365 D CB 1.003 41.820 40.800 0.027 0.000 1.067 365 D HN 0.456 nan 8.370 nan 0.000 0.484 366 L N 3.058 124.297 121.223 0.026 0.000 2.965 366 L HA 0.064 4.407 4.340 0.005 0.000 0.254 366 L C 1.936 178.797 176.870 -0.015 0.000 1.220 366 L CA -0.157 54.683 54.840 0.000 0.000 1.023 366 L CB 0.136 42.181 42.059 -0.024 0.000 1.355 366 L HN 0.307 nan 8.230 nan 0.000 0.545 367 S N -2.342 113.353 115.700 -0.008 0.000 2.402 367 S HA -0.058 4.416 4.470 0.005 0.000 0.229 367 S C 0.760 175.353 174.600 -0.012 0.000 1.021 367 S CA 0.257 58.448 58.200 -0.015 0.000 0.974 367 S CB -0.200 62.993 63.200 -0.011 0.000 0.800 367 S HN 0.316 nan 8.310 nan 0.000 0.484 368 D N 1.499 121.896 120.400 -0.005 0.000 2.362 368 D HA 0.495 5.138 4.640 0.005 0.000 0.238 368 D C 1.296 177.594 176.300 -0.004 0.000 1.212 368 D CA 0.603 54.602 54.000 -0.002 0.000 0.902 368 D CB 0.699 41.500 40.800 0.001 0.000 1.180 368 D HN 0.268 nan 8.370 nan 0.000 0.445 369 A N 1.471 124.292 122.820 0.002 0.000 1.929 369 A HA -0.076 4.247 4.320 0.005 0.000 0.216 369 A C 0.619 178.202 177.584 -0.001 0.000 1.176 369 A CA 0.885 52.926 52.037 0.006 0.000 0.628 369 A CB -0.046 18.962 19.000 0.013 0.000 0.816 369 A HN 0.479 nan 8.150 nan 0.000 0.444 370 D N -0.052 120.346 120.400 -0.003 0.000 2.312 370 D HA 0.460 5.103 4.640 0.005 0.000 0.252 370 D C -0.772 175.518 176.300 -0.016 0.000 1.150 370 D CA 0.511 54.506 54.000 -0.007 0.000 0.870 370 D CB 1.193 41.991 40.800 -0.002 0.000 1.153 370 D HN 0.239 nan 8.370 nan 0.000 0.457 371 I N 1.680 122.233 120.570 -0.029 0.000 2.466 371 I HA 0.119 4.292 4.170 0.005 0.000 0.289 371 I C -0.446 175.647 176.117 -0.040 0.000 1.026 371 I CA -0.803 60.467 61.300 -0.050 0.000 1.078 371 I CB 2.172 40.109 38.000 -0.105 0.000 1.249 371 I HN 0.137 nan 8.210 nan 0.000 0.429 372 D N 7.219 127.612 120.400 -0.012 0.000 2.308 372 D HA 0.535 5.178 4.640 0.005 0.000 0.242 372 D C -0.908 175.423 176.300 0.052 0.000 1.059 372 D CA -0.216 53.791 54.000 0.012 0.000 0.830 372 D CB 1.264 42.080 40.800 0.026 0.000 1.161 372 D HN 0.304 nan 8.370 nan 0.000 0.494 373 I N 3.286 123.889 120.570 0.055 0.000 2.339 373 I HA 0.283 4.456 4.170 0.005 0.000 0.290 373 I C -0.188 176.007 176.117 0.131 0.000 0.994 373 I CA -0.543 60.854 61.300 0.162 0.000 1.191 373 I CB 1.912 39.981 38.000 0.116 0.000 1.343 373 I HN 0.278 nan 8.210 nan 0.000 0.458 374 T N 5.838 120.477 114.554 0.142 0.000 2.786 374 T HA 0.477 4.830 4.350 0.005 0.000 0.283 374 T C -0.316 174.427 174.700 0.070 0.000 0.992 374 T CA -0.448 61.700 62.100 0.079 0.000 0.954 374 T CB 1.804 70.700 68.868 0.048 0.000 0.934 374 T HN 0.177 nan 8.240 nan 0.000 0.440 375 V N 3.843 123.792 119.914 0.058 0.000 2.409 375 V HA 0.428 4.551 4.120 0.005 0.000 0.291 375 V C -0.221 175.889 176.094 0.025 0.000 1.020 375 V CA -0.886 61.440 62.300 0.045 0.000 0.848 375 V CB 1.765 33.627 31.823 0.064 0.000 0.990 375 V HN 0.852 nan 8.190 nan 0.000 0.430 376 D N 3.962 124.368 120.400 0.010 0.000 2.217 376 D HA 0.407 5.050 4.640 0.005 0.000 0.243 376 D C 0.365 176.672 176.300 0.011 0.000 1.054 376 D CA -0.426 53.578 54.000 0.008 0.000 0.838 376 D CB 2.229 43.028 40.800 -0.001 0.000 1.162 376 D HN 0.441 nan 8.370 nan 0.000 0.472 377 L N 2.571 123.803 121.223 0.014 0.000 2.585 377 L HA 0.212 4.555 4.340 0.005 0.000 0.226 377 L C 1.673 178.552 176.870 0.016 0.000 1.113 377 L CA 0.192 55.043 54.840 0.018 0.000 0.876 377 L CB 0.094 42.164 42.059 0.020 0.000 1.072 377 L HN 0.727 nan 8.230 nan 0.000 0.468 378 G N 1.513 110.320 108.800 0.012 0.000 2.296 378 G HA2 -0.291 3.672 3.960 0.005 0.000 0.282 378 G HA3 -0.291 3.672 3.960 0.005 0.000 0.282 378 G C 0.695 175.601 174.900 0.010 0.000 1.014 378 G CA 0.686 45.792 45.100 0.011 0.000 0.812 378 G HN 0.431 nan 8.290 nan 0.000 0.508 379 V N -3.978 115.942 119.914 0.010 0.000 3.166 379 V HA 0.774 4.897 4.120 0.005 0.000 0.332 379 V C 0.969 177.068 176.094 0.007 0.000 1.434 379 V CA 0.587 62.892 62.300 0.009 0.000 1.121 379 V CB 0.088 31.918 31.823 0.011 0.000 1.062 379 V HN 1.919 nan 8.190 nan 0.000 0.489 380 G N 1.657 110.461 108.800 0.006 0.000 2.398 380 G HA2 0.327 4.290 3.960 0.005 0.000 0.251 380 G HA3 0.327 4.290 3.960 0.005 0.000 0.251 380 G C -1.254 173.649 174.900 0.005 0.000 1.277 380 G CA 0.232 45.336 45.100 0.005 0.000 0.927 380 G HN 0.553 nan 8.290 nan 0.000 0.477 381 D N -0.789 119.613 120.400 0.005 0.000 2.636 381 D HA 0.423 5.066 4.640 0.005 0.000 0.270 381 D C 0.896 177.199 176.300 0.005 0.000 1.430 381 D CA 0.464 54.467 54.000 0.004 0.000 0.796 381 D CB 0.362 41.163 40.800 0.003 0.000 1.117 381 D HN 0.770 nan 8.370 nan 0.000 0.480 382 G N 0.975 109.778 108.800 0.006 0.000 2.398 382 G HA2 0.424 4.388 3.960 0.005 0.000 0.246 382 G HA3 0.424 4.388 3.960 0.005 0.000 0.246 382 G C -0.226 174.678 174.900 0.007 0.000 1.289 382 G CA -0.334 44.770 45.100 0.006 0.000 0.869 382 G HN 0.311 nan 8.290 nan 0.000 0.543 383 Q N 0.214 120.018 119.800 0.006 0.000 2.456 383 Q HA 0.799 5.142 4.340 0.005 0.000 0.283 383 Q C -1.031 174.973 176.000 0.006 0.000 1.084 383 Q CA -1.263 54.544 55.803 0.007 0.000 0.801 383 Q CB 2.456 31.197 28.738 0.005 0.000 1.434 383 Q HN 1.078 nan 8.270 nan 0.000 0.419 384 A N 1.116 123.941 122.820 0.007 0.000 2.599 384 A HA 0.738 5.061 4.320 0.005 0.000 0.294 384 A C -1.817 175.771 177.584 0.006 0.000 1.055 384 A CA -0.778 51.262 52.037 0.005 0.000 0.683 384 A CB 2.044 21.049 19.000 0.007 0.000 1.278 384 A HN 0.745 nan 8.150 nan 0.000 0.412 385 R N 1.491 121.992 120.500 0.002 0.000 2.621 385 R HA 0.733 5.076 4.340 0.005 0.000 0.292 385 R C -1.603 174.696 176.300 -0.002 0.000 0.969 385 R CA -0.629 55.471 56.100 0.001 0.000 0.887 385 R CB 1.118 31.415 30.300 -0.004 0.000 1.180 385 R HN 0.645 nan 8.270 nan 0.000 0.450 386 I N 4.143 124.713 120.570 0.000 0.000 2.433 386 I HA 0.397 4.571 4.170 0.005 0.000 0.292 386 I C -0.058 176.055 176.117 -0.006 0.000 1.001 386 I CA -0.885 60.414 61.300 -0.002 0.000 1.119 386 I CB 1.938 39.939 38.000 0.002 0.000 1.289 386 I HN 0.605 nan 8.210 nan 0.000 0.438 387 R N 3.199 123.694 120.500 -0.008 0.000 2.234 387 R HA 0.485 4.828 4.340 0.005 0.000 0.324 387 R C -0.035 176.260 176.300 -0.008 0.000 1.054 387 R CA -0.054 56.041 56.100 -0.009 0.000 0.912 387 R CB 1.502 31.797 30.300 -0.009 0.000 1.030 387 R HN 0.607 nan 8.270 nan 0.000 0.455 388 T N 0.534 115.078 114.554 -0.017 0.000 2.693 388 T HA 0.577 4.930 4.350 0.005 0.000 0.278 388 T C -0.637 174.043 174.700 -0.034 0.000 0.994 388 T CA -0.410 61.674 62.100 -0.028 0.000 1.033 388 T CB 1.702 70.547 68.868 -0.038 0.000 1.342 388 T HN 0.705 nan 8.240 nan 0.000 0.538 389 T N -0.580 113.942 114.554 -0.054 0.000 2.812 389 T HA 0.613 4.966 4.350 0.005 0.000 0.294 389 T C -1.181 173.470 174.700 -0.082 0.000 1.159 389 T CA -0.872 61.195 62.100 -0.055 0.000 1.008 389 T CB 1.287 70.128 68.868 -0.046 0.000 1.289 389 T HN 0.691 nan 8.240 nan 0.000 0.514 390 D N 0.271 120.632 120.400 -0.065 0.000 2.411 390 D HA 0.347 4.990 4.640 0.005 0.000 0.251 390 D C -0.452 175.741 176.300 -0.179 0.000 1.201 390 D CA -0.738 53.219 54.000 -0.071 0.000 0.996 390 D CB 0.613 41.434 40.800 0.035 0.000 1.101 390 D HN 0.475 nan 8.370 nan 0.000 0.504 391 L N 1.019 122.117 121.223 -0.208 0.000 2.283 391 L HA 0.317 4.660 4.340 0.005 0.000 0.281 391 L C -0.429 176.117 176.870 -0.541 0.000 1.033 391 L CA -0.363 54.270 54.840 -0.344 0.000 0.848 391 L CB 0.274 42.165 42.059 -0.281 0.000 1.226 391 L HN 0.564 nan 8.230 nan 0.000 0.429 392 S N 2.230 117.519 115.700 -0.685 0.000 2.718 392 S HA 0.431 4.904 4.470 0.005 0.000 0.300 392 S C 1.087 175.189 174.600 -0.829 0.000 1.117 392 S CA -0.590 56.759 58.200 -1.418 0.000 1.002 392 S CB 0.795 63.498 63.200 -0.829 0.000 1.092 392 S HN 0.639 nan 8.310 nan 0.000 0.542 393 H N 0.997 119.647 119.070 -0.700 0.000 2.387 393 H HA -0.067 4.492 4.556 0.006 0.000 0.299 393 H C 2.416 177.686 175.328 -0.097 0.000 1.099 393 H CA 1.898 57.839 56.048 -0.177 0.000 1.315 393 H CB -0.774 29.005 29.762 0.029 0.000 1.380 393 H HN 0.809 nan 8.280 nan 0.000 0.513 394 A N 0.685 123.515 122.820 0.018 0.000 1.940 394 A HA -0.242 4.081 4.320 0.005 0.000 0.219 394 A C 2.322 179.910 177.584 0.007 0.000 1.176 394 A CA 1.595 53.647 52.037 0.025 0.000 0.631 394 A CB -1.049 17.972 19.000 0.035 0.000 0.814 394 A HN 0.502 nan 8.150 nan 0.000 0.446 395 Y N 0.393 120.618 120.300 -0.125 0.000 2.181 395 Y HA -0.161 4.393 4.550 0.006 0.000 0.288 395 Y C 2.323 178.176 175.900 -0.077 0.000 1.146 395 Y CA 1.979 60.016 58.100 -0.105 0.000 1.164 395 Y CB -0.191 38.185 38.460 -0.140 0.000 0.982 395 Y HN 0.071 nan 8.280 nan 0.000 0.515 396 V N 0.309 120.248 119.914 0.041 0.000 2.358 396 V HA -0.240 3.883 4.120 0.005 0.000 0.246 396 V C 2.283 178.341 176.094 -0.060 0.000 1.047 396 V CA 2.129 64.430 62.300 0.001 0.000 1.035 396 V CB -0.679 31.180 31.823 0.059 0.000 0.658 396 V HN 0.321 nan 8.190 nan 0.000 0.452 397 E N 0.745 120.928 120.200 -0.028 0.000 2.058 397 E HA -0.237 4.116 4.350 0.005 0.000 0.194 397 E C 2.137 178.690 176.600 -0.079 0.000 0.997 397 E CA 1.801 58.181 56.400 -0.033 0.000 0.801 397 E CB -0.262 29.435 29.700 -0.005 0.000 0.746 397 E HN 0.658 nan 8.360 nan 0.000 0.450 398 E N -0.487 119.640 120.200 -0.122 0.000 2.110 398 E HA -0.148 4.205 4.350 0.005 0.000 0.193 398 E C 1.316 177.803 176.600 -0.188 0.000 0.988 398 E CA 1.324 57.636 56.400 -0.147 0.000 0.804 398 E CB -0.140 29.463 29.700 -0.163 0.000 0.745 398 E HN 0.322 nan 8.360 nan 0.000 0.458 399 N N -0.787 117.747 118.700 -0.277 0.000 2.336 399 N HA -0.017 4.726 4.740 0.005 0.000 0.189 399 N C 0.834 176.256 175.510 -0.146 0.000 1.113 399 N CA 0.380 53.271 53.050 -0.265 0.000 0.858 399 N CB 0.715 38.920 38.487 -0.470 0.000 0.970 399 N HN 0.007 nan 8.380 nan 0.000 0.471 400 S N -1.360 114.277 115.700 -0.105 0.000 2.578 400 S HA 0.425 4.899 4.470 0.005 0.000 0.228 400 S C 0.874 175.447 174.600 -0.045 0.000 1.022 400 S CA -0.614 57.551 58.200 -0.059 0.000 0.967 400 S CB 0.329 63.507 63.200 -0.037 0.000 0.914 400 S HN 0.180 nan 8.310 nan 0.000 0.515 401 A N 0.000 122.789 122.820 -0.052 0.000 2.254 401 A HA 0.000 4.323 4.320 0.005 0.000 0.244 401 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 401 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 401 A HN 0.000 nan 8.150 nan 0.000 0.486