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_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 XXXXVDLSDA 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 0.000 174.684 174.700 -0.026 0.000 1.109 200 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 200 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 201 M N 4.589 124.159 119.600 -0.051 0.000 2.114 201 M HA 0.571 5.049 4.480 -0.003 0.000 0.332 201 M C -1.741 174.478 176.300 -0.136 0.000 1.014 201 M CA -0.801 54.446 55.300 -0.088 0.000 0.956 201 M CB 0.154 32.686 32.600 -0.113 0.000 1.551 201 M HN 0.595 nan 8.290 nan 0.000 0.427 202 L N 4.368 125.521 121.223 -0.116 0.000 2.334 202 L HA 0.706 5.045 4.340 -0.003 0.000 0.276 202 L C -0.690 176.096 176.870 -0.140 0.000 1.014 202 L CA -0.734 54.032 54.840 -0.123 0.000 0.815 202 L CB 2.198 44.215 42.059 -0.071 0.000 1.268 202 L HN 0.782 nan 8.230 nan 0.000 0.428 203 C N 2.907 122.110 119.300 -0.162 0.000 2.701 203 C HA 0.743 5.201 4.460 -0.003 0.000 0.336 203 C C -0.831 174.123 174.990 -0.060 0.000 1.123 203 C CA -0.330 58.618 59.018 -0.117 0.000 1.326 203 C CB 1.459 29.059 27.740 -0.233 0.000 1.833 203 C HN 0.577 nan 8.230 nan 0.000 0.473 204 V N 7.028 126.934 119.914 -0.013 0.000 2.448 204 V HA 0.533 4.651 4.120 -0.003 0.000 0.295 204 V C -0.261 175.848 176.094 0.026 0.000 1.025 204 V CA -0.300 62.001 62.300 0.001 0.000 0.859 204 V CB 1.539 33.361 31.823 -0.001 0.000 0.988 204 V HN 0.791 nan 8.190 nan 0.000 0.431 205 L N 4.759 126.001 121.223 0.032 0.000 2.334 205 L HA 0.844 5.183 4.340 -0.003 0.000 0.276 205 L C 0.233 177.119 176.870 0.027 0.000 1.014 205 L CA -0.328 54.537 54.840 0.042 0.000 0.815 205 L CB 2.312 44.407 42.059 0.059 0.000 1.268 205 L HN 0.788 nan 8.230 nan 0.000 0.428 206 T N -1.903 112.666 114.554 0.024 0.000 2.906 206 T HA 0.687 5.035 4.350 -0.003 0.000 0.295 206 T C -0.561 174.149 174.700 0.017 0.000 1.061 206 T CA -0.742 61.369 62.100 0.018 0.000 1.000 206 T CB 2.282 71.158 68.868 0.014 0.000 1.103 206 T HN 0.559 nan 8.240 nan 0.000 0.486 207 T N 0.120 114.682 114.554 0.014 0.000 2.894 207 T HA 0.484 4.832 4.350 -0.003 0.000 0.309 207 T C -0.814 173.892 174.700 0.009 0.000 1.208 207 T CA -0.501 61.606 62.100 0.012 0.000 1.016 207 T CB 1.660 70.535 68.868 0.012 0.000 1.192 207 T HN 0.816 nan 8.240 nan 0.000 0.491 208 D N 1.488 121.893 120.400 0.008 0.000 2.398 208 D HA 0.332 4.970 4.640 -0.003 0.000 0.210 208 D C 0.811 177.114 176.300 0.006 0.000 1.094 208 D CA -0.241 53.763 54.000 0.007 0.000 0.839 208 D CB -0.096 40.708 40.800 0.006 0.000 0.963 208 D HN 0.626 nan 8.370 nan 0.000 0.506 209 A N 0.547 123.371 122.820 0.006 0.000 2.498 209 A HA 0.520 4.839 4.320 -0.003 0.000 0.239 209 A C 0.602 178.189 177.584 0.006 0.000 1.068 209 A CA 0.029 52.069 52.037 0.006 0.000 0.766 209 A CB 0.135 19.139 19.000 0.006 0.000 1.003 209 A HN 0.403 nan 8.150 nan 0.000 0.497 210 A N 1.473 124.296 122.820 0.005 0.000 2.347 210 A HA 0.614 4.933 4.320 -0.003 0.000 0.287 210 A C 0.329 177.916 177.584 0.005 0.000 1.199 210 A CA 0.387 52.426 52.037 0.004 0.000 0.851 210 A CB -0.374 18.629 19.000 0.004 0.000 1.118 210 A HN 2.363 nan 8.150 nan 0.000 0.525 211 A N 3.407 126.230 122.820 0.005 0.000 2.513 211 A HA 0.587 4.906 4.320 -0.003 0.000 0.296 211 A C -0.402 177.186 177.584 0.006 0.000 1.052 211 A CA -0.676 51.364 52.037 0.006 0.000 0.714 211 A CB 0.746 19.750 19.000 0.007 0.000 1.279 211 A HN 0.797 nan 8.150 nan 0.000 0.397 212 E N 2.419 122.622 120.200 0.005 0.000 2.392 212 E HA 0.174 4.522 4.350 -0.003 0.000 0.256 212 E C -1.542 175.062 176.600 0.006 0.000 1.145 212 E CA -1.590 54.813 56.400 0.005 0.000 0.929 212 E CB 0.541 30.243 29.700 0.004 0.000 0.998 212 E HN 0.371 nan 8.360 nan 0.000 0.442 213 P HA -0.222 nan 4.420 nan 0.000 0.216 213 P C 1.007 178.311 177.300 0.007 0.000 1.150 213 P CA 1.735 64.839 63.100 0.006 0.000 0.843 213 P CB 0.068 31.771 31.700 0.005 0.000 0.787 214 A N -0.001 122.822 122.820 0.006 0.000 1.940 214 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 214 A C 2.331 179.919 177.584 0.007 0.000 1.176 214 A CA 2.188 54.229 52.037 0.006 0.000 0.631 214 A CB -1.582 17.421 19.000 0.005 0.000 0.814 214 A HN 0.214 nan 8.150 nan 0.000 0.446 215 A N -0.350 122.474 122.820 0.007 0.000 1.930 215 A HA 0.011 4.329 4.320 -0.003 0.000 0.217 215 A C 2.149 179.739 177.584 0.010 0.000 1.175 215 A CA 1.427 53.468 52.037 0.007 0.000 0.627 215 A CB -0.517 18.487 19.000 0.006 0.000 0.815 215 A HN 0.479 nan 8.150 nan 0.000 0.443 216 L N -1.019 120.210 121.223 0.011 0.000 2.109 216 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 216 L C 2.611 179.491 176.870 0.017 0.000 1.086 216 L CA 1.640 56.488 54.840 0.014 0.000 0.760 216 L CB -0.545 41.523 42.059 0.014 0.000 0.910 216 L HN 0.582 nan 8.230 nan 0.000 0.437 217 E N 0.772 120.980 120.200 0.014 0.000 2.077 217 E HA -0.289 4.059 4.350 -0.003 0.000 0.193 217 E C 2.355 178.965 176.600 0.017 0.000 0.989 217 E CA 1.296 57.705 56.400 0.016 0.000 0.800 217 E CB 0.055 29.762 29.700 0.012 0.000 0.746 217 E HN 0.275 nan 8.360 nan 0.000 0.452 218 R N 0.089 120.597 120.500 0.014 0.000 2.073 218 R HA -0.149 4.189 4.340 -0.003 0.000 0.234 218 R C 2.260 178.569 176.300 0.015 0.000 1.134 218 R CA 1.486 57.594 56.100 0.013 0.000 0.952 218 R CB -0.370 29.935 30.300 0.009 0.000 0.850 218 R HN 0.212 nan 8.270 nan 0.000 0.433 219 A N 1.136 123.965 122.820 0.016 0.000 1.877 219 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 219 A C 2.061 179.661 177.584 0.026 0.000 1.186 219 A CA 1.333 53.380 52.037 0.016 0.000 0.620 219 A CB -0.677 18.332 19.000 0.016 0.000 0.822 219 A HN 0.400 nan 8.150 nan 0.000 0.443 220 L N -0.122 121.121 121.223 0.034 0.000 2.017 220 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 220 L C 2.493 179.397 176.870 0.057 0.000 1.073 220 L CA 1.967 56.839 54.840 0.053 0.000 0.745 220 L CB -0.558 41.531 42.059 0.051 0.000 0.894 220 L HN 0.340 nan 8.230 nan 0.000 0.432 221 R N -0.941 119.583 120.500 0.040 0.000 2.075 221 R HA -0.093 4.245 4.340 -0.003 0.000 0.232 221 R C 2.352 178.671 176.300 0.032 0.000 1.126 221 R CA 1.384 57.506 56.100 0.038 0.000 0.963 221 R CB -0.328 29.988 30.300 0.026 0.000 0.858 221 R HN 0.400 nan 8.270 nan 0.000 0.435 222 R N 0.394 120.907 120.500 0.022 0.000 2.073 222 R HA -0.087 4.251 4.340 -0.003 0.000 0.234 222 R C 2.360 178.663 176.300 0.005 0.000 1.134 222 R CA 1.506 57.613 56.100 0.011 0.000 0.952 222 R CB -0.380 29.923 30.300 0.004 0.000 0.850 222 R HN 0.196 nan 8.270 nan 0.000 0.433 223 A N 1.182 124.007 122.820 0.009 0.000 1.898 223 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 223 A C 2.362 179.937 177.584 -0.015 0.000 1.181 223 A CA 1.610 53.636 52.037 -0.018 0.000 0.620 223 A CB -0.602 18.393 19.000 -0.009 0.000 0.819 223 A HN 0.400 nan 8.150 nan 0.000 0.442 224 A N -0.184 122.683 122.820 0.078 0.000 1.933 224 A HA 0.188 4.507 4.320 -0.003 0.000 0.218 224 A C 2.452 180.091 177.584 0.091 0.000 1.175 224 A CA 1.922 54.061 52.037 0.171 0.000 0.628 224 A CB -0.888 18.240 19.000 0.215 0.000 0.814 224 A HN 1.024 nan 8.150 nan 0.000 0.444 225 A N -0.366 122.482 122.820 0.046 0.000 1.933 225 A HA 0.209 4.527 4.320 -0.003 0.000 0.218 225 A C 2.348 179.934 177.584 0.004 0.000 1.175 225 A CA 1.922 53.975 52.037 0.027 0.000 0.628 225 A CB -0.686 18.324 19.000 0.017 0.000 0.814 225 A HN 1.030 nan 8.150 nan 0.000 0.444 226 A N -1.304 121.502 122.820 -0.022 0.000 2.132 226 A HA 0.238 4.556 4.320 -0.003 0.000 0.213 226 A C 2.034 179.571 177.584 -0.079 0.000 1.154 226 A CA 1.901 53.912 52.037 -0.044 0.000 0.753 226 A CB -0.398 18.573 19.000 -0.049 0.000 0.826 226 A HN 0.657 nan 8.150 nan 0.000 0.469 227 T N -4.391 110.087 114.554 -0.126 0.000 3.463 227 T HA 0.207 4.555 4.350 -0.003 0.000 0.203 227 T C 1.395 175.982 174.700 -0.189 0.000 0.955 227 T CA 0.585 62.538 62.100 -0.246 0.000 1.230 227 T CB -0.668 67.908 68.868 -0.486 0.000 1.392 227 T HN 0.001 nan 8.240 nan 0.000 0.361 228 F N 2.799 122.750 119.950 0.002 0.000 2.154 228 F HA 0.038 4.566 4.527 0.000 0.000 0.301 228 F C 2.110 177.912 175.800 0.002 0.000 1.087 228 F CA 1.221 59.222 58.000 0.003 0.000 1.274 228 F CB -1.020 37.982 39.000 0.003 0.000 1.009 228 F HN 0.224 nan 8.300 nan 0.000 0.485 229 D N -0.343 120.157 120.400 0.167 0.000 2.350 229 D HA -0.059 4.579 4.640 -0.003 0.000 0.216 229 D C 1.484 177.817 176.300 0.054 0.000 0.968 229 D CA 0.747 54.803 54.000 0.095 0.000 0.894 229 D CB -0.158 40.683 40.800 0.069 0.000 0.909 229 D HN 0.300 nan 8.370 nan 0.000 0.520 230 R N -0.319 120.203 120.500 0.037 0.000 2.577 230 R HA 0.227 4.565 4.340 -0.003 0.000 0.344 230 R C -0.328 175.982 176.300 0.017 0.000 1.037 230 R CA -0.417 55.692 56.100 0.015 0.000 1.102 230 R CB 0.821 31.116 30.300 -0.007 0.000 1.313 230 R HN -0.024 nan 8.270 nan 0.000 0.561 231 L N 1.111 122.362 121.223 0.046 0.000 2.265 231 L HA 0.419 4.757 4.340 -0.003 0.000 0.289 231 L C -1.136 175.765 176.870 0.051 0.000 1.033 231 L CA 0.027 54.899 54.840 0.053 0.000 0.814 231 L CB 1.307 43.426 42.059 0.099 0.000 1.203 231 L HN -0.096 nan 8.230 nan 0.000 0.423 232 D N 5.220 125.637 120.400 0.030 0.000 2.336 232 D HA 0.202 4.840 4.640 -0.003 0.000 0.248 232 D C 0.482 176.785 176.300 0.004 0.000 1.326 232 D CA -0.299 53.712 54.000 0.019 0.000 0.973 232 D CB 0.990 41.796 40.800 0.009 0.000 1.255 232 D HN 0.389 nan 8.370 nan 0.000 0.558 233 I N 1.816 122.391 120.570 0.010 0.000 2.385 233 I HA -0.041 4.128 4.170 -0.003 0.000 0.244 233 I C 1.328 177.406 176.117 -0.066 0.000 1.089 233 I CA 1.040 62.334 61.300 -0.010 0.000 1.410 233 I CB -0.383 37.634 38.000 0.028 0.000 1.117 233 I HN 0.424 nan 8.210 nan 0.000 0.429 234 D N -1.069 119.307 120.400 -0.040 0.000 2.556 234 D HA 0.210 4.848 4.640 -0.003 0.000 0.237 234 D C 1.325 177.609 176.300 -0.027 0.000 1.296 234 D CA 0.426 54.375 54.000 -0.084 0.000 0.807 234 D CB 0.001 40.788 40.800 -0.021 0.000 1.084 234 D HN 0.323 nan 8.370 nan 0.000 0.510 235 G N 0.093 108.886 108.800 -0.011 0.000 2.166 235 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.260 235 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.260 235 G C 0.069 174.976 174.900 0.012 0.000 0.986 235 G CA 0.473 45.572 45.100 -0.002 0.000 0.683 235 G HN 0.417 nan 8.290 nan 0.000 0.527 236 S N -0.416 115.299 115.700 0.025 0.000 2.566 236 S HA 0.495 4.963 4.470 -0.003 0.000 0.324 236 S C 0.099 174.715 174.600 0.025 0.000 1.081 236 S CA -0.248 57.969 58.200 0.029 0.000 1.105 236 S CB 1.711 64.939 63.200 0.046 0.000 0.981 236 S HN 0.786 nan 8.310 nan 0.000 0.464 237 C N 4.895 124.205 119.300 0.017 0.000 2.347 237 C HA 0.696 5.154 4.460 -0.003 0.000 0.353 237 C C 1.078 176.072 174.990 0.007 0.000 1.273 237 C CA -0.420 58.606 59.018 0.013 0.000 1.861 237 C CB -0.661 27.086 27.740 0.011 0.000 2.420 237 C HN 0.937 nan 8.230 nan 0.000 0.542 238 S N 3.328 119.029 115.700 0.002 0.000 2.645 238 S HA 0.305 4.773 4.470 -0.003 0.000 0.266 238 S C 1.128 175.724 174.600 -0.007 0.000 1.258 238 S CA 0.379 58.578 58.200 -0.003 0.000 0.990 238 S CB 1.159 64.355 63.200 -0.008 0.000 0.967 238 S HN 0.988 nan 8.310 nan 0.000 0.556 239 T N -1.024 113.525 114.554 -0.008 0.000 3.129 239 T HA 0.223 4.571 4.350 -0.003 0.000 0.251 239 T C 0.804 175.494 174.700 -0.015 0.000 1.117 239 T CA 0.267 62.361 62.100 -0.010 0.000 1.034 239 T CB -0.604 68.259 68.868 -0.008 0.000 0.968 239 T HN 0.676 nan 8.240 nan 0.000 0.526 240 N N 0.631 119.319 118.700 -0.020 0.000 2.143 240 N HA 0.070 4.808 4.740 -0.003 0.000 0.222 240 N C -1.036 174.450 175.510 -0.040 0.000 1.264 240 N CA -0.194 52.840 53.050 -0.026 0.000 0.897 240 N CB 0.620 39.092 38.487 -0.025 0.000 1.092 240 N HN 0.334 nan 8.380 nan 0.000 0.516 241 D N 1.901 122.274 120.400 -0.045 0.000 2.533 241 D HA 0.066 4.704 4.640 -0.003 0.000 0.236 241 D C 0.071 176.323 176.300 -0.080 0.000 1.137 241 D CA 1.263 55.219 54.000 -0.073 0.000 0.867 241 D CB 0.823 41.577 40.800 -0.076 0.000 1.170 241 D HN -0.063 nan 8.370 nan 0.000 0.474 242 T N 0.886 115.374 114.554 -0.110 0.000 2.993 242 T HA 0.472 4.820 4.350 -0.003 0.000 0.312 242 T C -0.731 173.879 174.700 -0.150 0.000 1.115 242 T CA -0.662 61.378 62.100 -0.100 0.000 1.027 242 T CB 1.682 70.509 68.868 -0.068 0.000 1.116 242 T HN 0.026 nan 8.240 nan 0.000 0.464 243 V N 3.991 123.829 119.914 -0.127 0.000 2.577 243 V HA 0.600 4.718 4.120 -0.003 0.000 0.303 243 V C -0.753 175.313 176.094 -0.046 0.000 1.042 243 V CA -0.798 61.427 62.300 -0.126 0.000 0.872 243 V CB 1.672 33.411 31.823 -0.140 0.000 0.998 243 V HN 0.711 nan 8.190 nan 0.000 0.423 244 L N 5.103 126.309 121.223 -0.028 0.000 2.362 244 L HA 0.711 5.049 4.340 -0.003 0.000 0.271 244 L C -1.110 175.768 176.870 0.012 0.000 1.002 244 L CA -0.839 53.997 54.840 -0.007 0.000 0.818 244 L CB 2.187 44.239 42.059 -0.012 0.000 1.298 244 L HN 0.505 nan 8.230 nan 0.000 0.420 245 L N 3.707 124.940 121.223 0.017 0.000 2.404 245 L HA 0.629 4.967 4.340 -0.003 0.000 0.272 245 L C -1.564 175.316 176.870 0.015 0.000 0.980 245 L CA -0.165 54.688 54.840 0.023 0.000 0.836 245 L CB 1.578 43.656 42.059 0.032 0.000 1.238 245 L HN 0.341 nan 8.230 nan 0.000 0.408 246 L N 3.588 124.820 121.223 0.014 0.000 2.346 246 L HA 0.752 5.090 4.340 -0.003 0.000 0.274 246 L C 0.078 176.954 176.870 0.011 0.000 1.007 246 L CA -0.193 54.653 54.840 0.010 0.000 0.818 246 L CB 2.012 44.075 42.059 0.008 0.000 1.284 246 L HN 0.642 nan 8.230 nan 0.000 0.424 247 S N -0.495 115.210 115.700 0.009 0.000 2.519 247 S HA 0.430 4.898 4.470 -0.003 0.000 0.309 247 S C 0.739 175.343 174.600 0.006 0.000 1.100 247 S CA -0.012 58.193 58.200 0.008 0.000 1.059 247 S CB 1.232 64.436 63.200 0.008 0.000 1.008 247 S HN 0.722 nan 8.310 nan 0.000 0.478 248 S N 3.489 119.193 115.700 0.006 0.000 2.478 248 S HA 0.244 4.712 4.470 -0.003 0.000 0.222 248 S C 1.617 176.220 174.600 0.005 0.000 1.008 248 S CA 0.635 58.838 58.200 0.005 0.000 0.928 248 S CB -0.614 62.589 63.200 0.005 0.000 0.781 248 S HN 2.042 nan 8.310 nan 0.000 0.518 249 G N 1.300 110.103 108.800 0.005 0.000 2.233 249 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.270 249 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.270 249 G C 0.886 175.788 174.900 0.004 0.000 1.011 249 G CA 0.344 45.447 45.100 0.004 0.000 0.762 249 G HN 1.250 nan 8.290 nan 0.000 0.511 250 A N 0.069 122.892 122.820 0.004 0.000 2.121 250 A HA 0.282 4.600 4.320 -0.003 0.000 0.218 250 A C 2.552 180.138 177.584 0.003 0.000 1.154 250 A CA 2.279 54.318 52.037 0.004 0.000 0.679 250 A CB -0.428 18.574 19.000 0.004 0.000 0.795 250 A HN 1.693 nan 8.150 nan 0.000 0.458 251 S N -1.142 114.561 115.700 0.004 0.000 2.446 251 S HA -0.032 4.436 4.470 -0.003 0.000 0.225 251 S C 0.744 175.346 174.600 0.003 0.000 1.016 251 S CA 0.976 59.178 58.200 0.003 0.000 0.943 251 S CB -0.295 62.907 63.200 0.004 0.000 0.786 251 S HN 0.614 nan 8.310 nan 0.000 0.508 252 E N -0.330 119.872 120.200 0.003 0.000 3.628 252 E HA -0.159 4.189 4.350 -0.003 0.000 0.309 252 E C -0.834 175.768 176.600 0.003 0.000 0.839 252 E CA 0.876 57.278 56.400 0.003 0.000 1.123 252 E CB -1.826 27.876 29.700 0.002 0.000 1.568 252 E HN 0.663 nan 8.360 nan 0.000 0.440 253 I N 1.803 122.374 120.570 0.003 0.000 2.330 253 I HA 0.274 4.442 4.170 -0.003 0.000 0.289 253 I C -2.241 173.877 176.117 0.003 0.000 1.001 253 I CA -2.185 59.116 61.300 0.003 0.000 1.193 253 I CB 1.031 39.033 38.000 0.003 0.000 1.345 253 I HN -0.241 nan 8.210 nan 0.000 0.461 254 P HA 0.346 nan 4.420 nan 0.000 0.288 254 P C -2.537 174.765 177.300 0.003 0.000 1.363 254 P CA -1.621 61.481 63.100 0.003 0.000 0.837 254 P CB 0.199 31.900 31.700 0.003 0.000 0.981 255 P HA 0.240 nan 4.420 nan 0.000 0.274 255 P C -0.115 177.186 177.300 0.002 0.000 1.237 255 P CA -0.423 62.679 63.100 0.002 0.000 0.793 255 P CB 0.463 32.164 31.700 0.003 0.000 0.977 256 A N 1.525 124.346 122.820 0.001 0.000 2.531 256 A HA -0.029 4.289 4.320 -0.003 0.000 0.236 256 A C 1.540 179.125 177.584 0.001 0.000 1.062 256 A CA 0.055 52.093 52.037 0.001 0.000 0.760 256 A CB -0.124 18.876 19.000 0.000 0.000 0.995 256 A HN 0.598 nan 8.150 nan 0.000 0.501 257 Q N 2.648 122.449 119.800 0.002 0.000 2.096 257 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 257 Q C 2.059 178.060 176.000 0.001 0.000 0.982 257 Q CA 2.895 58.699 55.803 0.002 0.000 0.850 257 Q CB -0.502 28.238 28.738 0.002 0.000 0.901 257 Q HN 0.952 nan 8.270 nan 0.000 0.422 258 A N 0.334 123.154 122.820 0.000 0.000 1.940 258 A HA -0.217 4.102 4.320 -0.003 0.000 0.219 258 A C 1.759 179.342 177.584 -0.002 0.000 1.176 258 A CA 1.903 53.939 52.037 -0.001 0.000 0.631 258 A CB -0.660 18.339 19.000 -0.002 0.000 0.814 258 A HN 0.478 nan 8.150 nan 0.000 0.446 259 D N -0.671 119.728 120.400 -0.001 0.000 2.162 259 D HA -0.070 4.568 4.640 -0.003 0.000 0.203 259 D C 1.875 178.175 176.300 -0.000 0.000 0.967 259 D CA 1.071 55.070 54.000 -0.001 0.000 0.840 259 D CB -0.361 40.439 40.800 -0.000 0.000 0.972 259 D HN 0.366 nan 8.370 nan 0.000 0.482 260 L N 1.529 122.752 121.223 0.002 0.000 2.017 260 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 260 L C 1.401 178.273 176.870 0.003 0.000 1.073 260 L CA 1.883 56.725 54.840 0.004 0.000 0.745 260 L CB -0.568 41.494 42.059 0.005 0.000 0.894 260 L HN -0.189 nan 8.230 nan 0.000 0.432 261 D N -0.308 120.093 120.400 0.002 0.000 2.104 261 D HA -0.268 4.371 4.640 -0.003 0.000 0.194 261 D C 2.074 178.372 176.300 -0.004 0.000 0.994 261 D CA 1.718 55.718 54.000 0.001 0.000 0.830 261 D CB -0.158 40.642 40.800 -0.001 0.000 0.959 261 D HN 0.595 nan 8.370 nan 0.000 0.452 262 E N 0.300 120.496 120.200 -0.006 0.000 2.110 262 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 262 E C 1.950 178.544 176.600 -0.010 0.000 0.988 262 E CA 1.020 57.414 56.400 -0.010 0.000 0.804 262 E CB 0.022 29.716 29.700 -0.009 0.000 0.745 262 E HN 0.199 nan 8.360 nan 0.000 0.458 263 A N 0.362 123.179 122.820 -0.005 0.000 1.873 263 A HA -0.121 4.197 4.320 -0.003 0.000 0.215 263 A C 2.390 179.972 177.584 -0.003 0.000 1.186 263 A CA 1.381 53.416 52.037 -0.003 0.000 0.616 263 A CB -0.644 18.356 19.000 0.001 0.000 0.823 263 A HN 0.216 nan 8.150 nan 0.000 0.442 264 V N -0.132 119.783 119.914 0.001 0.000 2.407 264 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 264 V C 2.509 178.595 176.094 -0.013 0.000 1.055 264 V CA 1.925 64.229 62.300 0.006 0.000 1.049 264 V CB -0.841 30.992 31.823 0.018 0.000 0.662 264 V HN 0.600 nan 8.190 nan 0.000 0.455 265 L N 0.322 121.531 121.223 -0.024 0.000 2.017 265 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 265 L C 2.606 179.438 176.870 -0.064 0.000 1.073 265 L CA 1.950 56.759 54.840 -0.051 0.000 0.745 265 L CB -0.582 41.452 42.059 -0.043 0.000 0.894 265 L HN 0.167 nan 8.230 nan 0.000 0.432 266 R N -1.202 119.273 120.500 -0.041 0.000 2.081 266 R HA -0.115 4.224 4.340 -0.003 0.000 0.235 266 R C 2.148 178.425 176.300 -0.040 0.000 1.131 266 R CA 1.490 57.566 56.100 -0.039 0.000 0.960 266 R CB -0.634 29.652 30.300 -0.023 0.000 0.856 266 R HN 0.313 nan 8.270 nan 0.000 0.436 267 V N 0.395 120.294 119.914 -0.026 0.000 2.261 267 V HA -0.320 3.798 4.120 -0.003 0.000 0.246 267 V C 2.452 178.526 176.094 -0.033 0.000 1.047 267 V CA 1.727 64.021 62.300 -0.011 0.000 1.015 267 V CB -0.388 31.443 31.823 0.013 0.000 0.642 267 V HN 0.484 nan 8.190 nan 0.000 0.446 268 C N -0.058 119.196 119.300 -0.076 0.000 2.425 268 C HA -0.158 4.300 4.460 -0.003 0.000 0.277 268 C C 2.597 177.384 174.990 -0.338 0.000 1.280 268 C CA 1.303 60.182 59.018 -0.231 0.000 1.744 268 C CB -1.002 26.522 27.740 -0.361 0.000 1.989 268 C HN 0.725 nan 8.230 nan 0.000 0.491 269 D N 0.514 120.783 120.400 -0.220 0.000 2.144 269 D HA -0.141 4.497 4.640 -0.003 0.000 0.200 269 D C 1.676 177.910 176.300 -0.111 0.000 0.978 269 D CA 1.401 55.292 54.000 -0.181 0.000 0.833 269 D CB -0.213 40.514 40.800 -0.121 0.000 0.961 269 D HN 0.450 nan 8.370 nan 0.000 0.470 270 D N -0.953 119.404 120.400 -0.070 0.000 2.144 270 D HA -0.086 4.552 4.640 -0.003 0.000 0.200 270 D C 2.100 178.393 176.300 -0.012 0.000 0.978 270 D CA 0.742 54.722 54.000 -0.032 0.000 0.833 270 D CB -0.012 40.779 40.800 -0.015 0.000 0.961 270 D HN 0.229 nan 8.370 nan 0.000 0.470 271 L N -0.311 120.909 121.223 -0.005 0.000 2.046 271 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 271 L C 2.577 179.490 176.870 0.071 0.000 1.077 271 L CA 0.737 55.614 54.840 0.062 0.000 0.747 271 L CB -0.427 41.724 42.059 0.154 0.000 0.896 271 L HN 0.294 nan 8.230 nan 0.000 0.432 272 C N -0.394 118.900 119.300 -0.011 0.000 2.429 272 C HA -0.161 4.298 4.460 -0.003 0.000 0.277 272 C C 3.156 178.154 174.990 0.014 0.000 1.262 272 C CA 0.680 59.699 59.018 0.002 0.000 1.733 272 C CB -1.033 26.633 27.740 -0.123 0.000 2.010 272 C HN 0.629 nan 8.230 nan 0.000 0.483 273 A N 0.038 122.854 122.820 -0.008 0.000 1.883 273 A HA -0.275 4.043 4.320 -0.003 0.000 0.217 273 A C 2.078 179.675 177.584 0.022 0.000 1.186 273 A CA 1.843 53.883 52.037 0.004 0.000 0.624 273 A CB -0.675 18.322 19.000 -0.005 0.000 0.822 273 A HN 0.768 nan 8.150 nan 0.000 0.444 274 Q N -0.548 119.269 119.800 0.028 0.000 2.084 274 Q HA -0.101 4.237 4.340 -0.003 0.000 0.202 274 Q C 2.133 178.161 176.000 0.047 0.000 0.978 274 Q CA 1.404 57.228 55.803 0.036 0.000 0.844 274 Q CB -0.344 28.418 28.738 0.039 0.000 0.898 274 Q HN 0.693 nan 8.270 nan 0.000 0.426 275 L N 0.497 121.758 121.223 0.063 0.000 2.017 275 L HA -0.238 4.100 4.340 -0.003 0.000 0.208 275 L C 2.725 179.630 176.870 0.058 0.000 1.073 275 L CA 1.337 56.219 54.840 0.070 0.000 0.745 275 L CB -0.517 41.605 42.059 0.105 0.000 0.894 275 L HN 0.331 nan 8.230 nan 0.000 0.432 276 Q N 0.154 119.984 119.800 0.051 0.000 2.096 276 Q HA -0.243 4.096 4.340 -0.003 0.000 0.204 276 Q C 2.209 178.232 176.000 0.040 0.000 0.982 276 Q CA 1.875 57.703 55.803 0.041 0.000 0.850 276 Q CB -0.076 28.680 28.738 0.031 0.000 0.901 276 Q HN 0.537 nan 8.270 nan 0.000 0.422 277 A N 0.176 123.018 122.820 0.037 0.000 2.067 277 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 277 A C 1.311 178.919 177.584 0.039 0.000 1.158 277 A CA 1.582 53.640 52.037 0.036 0.000 0.661 277 A CB -0.080 18.939 19.000 0.030 0.000 0.801 277 A HN 0.445 nan 8.150 nan 0.000 0.452 278 D N -1.050 119.375 120.400 0.041 0.000 2.462 278 D HA 0.442 5.081 4.640 -0.003 0.000 0.221 278 D C 0.528 176.856 176.300 0.047 0.000 1.173 278 D CA 0.373 54.398 54.000 0.041 0.000 0.831 278 D CB -0.030 40.792 40.800 0.036 0.000 1.001 278 D HN 0.376 nan 8.370 nan 0.000 0.499 279 A N 0.444 123.296 122.820 0.054 0.000 2.507 279 A HA 0.102 4.420 4.320 -0.003 0.000 0.235 279 A C 0.417 178.051 177.584 0.082 0.000 1.070 279 A CA -0.086 51.992 52.037 0.068 0.000 0.768 279 A CB 0.095 19.135 19.000 0.067 0.000 1.011 279 A HN 0.316 nan 8.150 nan 0.000 0.502 280 E N 0.341 120.604 120.200 0.105 0.000 2.585 280 E HA 0.249 4.597 4.350 -0.003 0.000 0.252 280 E C 1.275 177.973 176.600 0.164 0.000 0.981 280 E CA 1.163 57.627 56.400 0.106 0.000 0.943 280 E CB -0.007 29.739 29.700 0.076 0.000 0.923 280 E HN 1.270 nan 8.360 nan 0.000 0.486 281 G N 2.675 111.530 108.800 0.093 0.000 2.187 281 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.261 281 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.261 281 G C 0.368 175.315 174.900 0.078 0.000 1.000 281 G CA 0.310 45.462 45.100 0.087 0.000 0.718 281 G HN 0.549 nan 8.290 nan 0.000 0.519 282 V N 1.089 121.050 119.914 0.079 0.000 2.599 282 V HA 0.506 4.624 4.120 -0.003 0.000 0.300 282 V C 1.565 177.713 176.094 0.089 0.000 1.034 282 V CA 2.063 64.406 62.300 0.071 0.000 1.115 282 V CB 1.261 33.121 31.823 0.061 0.000 0.934 282 V HN 1.022 nan 8.190 nan 0.000 0.485 283 T N 3.344 117.967 114.554 0.115 0.000 2.964 283 T HA 0.350 4.698 4.350 -0.003 0.000 0.250 283 T C 0.398 175.164 174.700 0.109 0.000 0.982 283 T CA -0.306 61.878 62.100 0.140 0.000 0.959 283 T CB 0.354 69.367 68.868 0.242 0.000 1.141 283 T HN 0.501 nan 8.240 nan 0.000 0.494 284 K N 1.971 122.433 120.400 0.103 0.000 2.345 284 K HA 0.518 4.836 4.320 -0.003 0.000 0.255 284 K C -0.916 175.719 176.600 0.060 0.000 0.934 284 K CA -0.441 55.894 56.287 0.079 0.000 0.801 284 K CB 2.297 34.850 32.500 0.088 0.000 1.137 284 K HN 0.264 nan 8.250 nan 0.000 0.424 285 R N 1.569 122.099 120.500 0.050 0.000 2.204 285 R HA 0.353 4.691 4.340 -0.003 0.000 0.341 285 R C -0.352 175.970 176.300 0.037 0.000 1.035 285 R CA -0.575 55.549 56.100 0.039 0.000 0.887 285 R CB 0.753 31.073 30.300 0.033 0.000 1.114 285 R HN 0.179 nan 8.270 nan 0.000 0.473 286 V N 2.855 122.789 119.914 0.033 0.000 2.435 286 V HA 0.321 4.439 4.120 -0.003 0.000 0.290 286 V C 0.147 176.251 176.094 0.016 0.000 1.030 286 V CA -0.553 61.767 62.300 0.033 0.000 0.881 286 V CB 2.016 33.863 31.823 0.040 0.000 0.983 286 V HN 0.688 nan 8.190 nan 0.000 0.445 287 T N 4.200 118.759 114.554 0.009 0.000 2.792 287 T HA 0.515 4.864 4.350 -0.003 0.000 0.280 287 T C -0.388 174.299 174.700 -0.022 0.000 0.990 287 T CA -0.372 61.724 62.100 -0.007 0.000 0.960 287 T CB 1.567 70.430 68.868 -0.009 0.000 0.939 287 T HN 0.341 nan 8.240 nan 0.000 0.439 288 V N 4.273 124.170 119.914 -0.027 0.000 2.311 288 V HA 0.365 4.483 4.120 -0.003 0.000 0.275 288 V C 0.327 176.395 176.094 -0.043 0.000 1.022 288 V CA -0.640 61.633 62.300 -0.044 0.000 0.830 288 V CB 1.078 32.880 31.823 -0.035 0.000 1.012 288 V HN 0.950 nan 8.190 nan 0.000 0.452 289 T N 4.863 119.384 114.554 -0.056 0.000 2.749 289 T HA 0.521 4.869 4.350 -0.003 0.000 0.287 289 T C -0.173 174.495 174.700 -0.053 0.000 0.970 289 T CA -0.291 61.780 62.100 -0.048 0.000 0.980 289 T CB 1.515 70.354 68.868 -0.048 0.000 0.924 289 T HN 0.316 nan 8.240 nan 0.000 0.456 290 V N 4.765 124.655 119.914 -0.040 0.000 2.417 290 V HA 0.633 4.751 4.120 -0.003 0.000 0.291 290 V C 0.587 176.662 176.094 -0.031 0.000 1.024 290 V CA -0.698 61.580 62.300 -0.037 0.000 0.861 290 V CB 1.529 33.335 31.823 -0.028 0.000 0.985 290 V HN 1.107 nan 8.190 nan 0.000 0.436 291 T N 0.410 114.945 114.554 -0.033 0.000 2.926 291 T HA 0.707 5.055 4.350 -0.003 0.000 0.289 291 T C 0.745 175.431 174.700 -0.023 0.000 1.054 291 T CA -0.065 62.019 62.100 -0.027 0.000 1.015 291 T CB 1.769 70.619 68.868 -0.030 0.000 1.167 291 T HN 1.767 nan 8.240 nan 0.000 0.526 292 G N -0.095 108.695 108.800 -0.017 0.000 2.176 292 G HA2 0.149 4.108 3.960 -0.003 0.000 0.252 292 G HA3 0.149 4.108 3.960 -0.003 0.000 0.252 292 G C 0.286 175.181 174.900 -0.009 0.000 1.024 292 G CA 0.099 45.192 45.100 -0.013 0.000 0.755 292 G HN 1.410 nan 8.290 nan 0.000 0.507 293 A N -0.608 122.206 122.820 -0.009 0.000 2.286 293 A HA 0.930 5.248 4.320 -0.003 0.000 0.286 293 A C 1.704 179.286 177.584 -0.004 0.000 1.097 293 A CA 0.630 52.663 52.037 -0.006 0.000 0.821 293 A CB 0.660 19.656 19.000 -0.007 0.000 1.076 293 A HN 1.681 nan 8.150 nan 0.000 0.490 294 A N 0.480 123.299 122.820 -0.002 0.000 1.908 294 A HA 0.191 4.509 4.320 -0.003 0.000 0.218 294 A C 1.321 178.903 177.584 -0.002 0.000 1.181 294 A CA 2.322 54.358 52.037 -0.001 0.000 0.627 294 A CB -0.838 18.162 19.000 -0.000 0.000 0.818 294 A HN 1.737 nan 8.150 nan 0.000 0.445 295 T N -5.306 109.247 114.554 -0.003 0.000 2.883 295 T HA 0.470 4.819 4.350 -0.003 0.000 0.301 295 T C 0.377 175.074 174.700 -0.004 0.000 1.158 295 T CA 0.034 62.133 62.100 -0.003 0.000 1.007 295 T CB 1.781 70.648 68.868 -0.002 0.000 1.186 295 T HN 0.221 nan 8.240 nan 0.000 0.499 296 E N 0.298 120.495 120.200 -0.005 0.000 2.130 296 E HA -0.272 4.077 4.350 -0.003 0.000 0.196 296 E C 1.235 177.832 176.600 -0.005 0.000 0.998 296 E CA 2.025 58.421 56.400 -0.006 0.000 0.806 296 E CB -0.124 29.572 29.700 -0.006 0.000 0.738 296 E HN 0.803 nan 8.360 nan 0.000 0.459 297 D N 0.040 120.438 120.400 -0.003 0.000 2.144 297 D HA -0.149 4.490 4.640 -0.003 0.000 0.200 297 D C 1.489 177.788 176.300 -0.002 0.000 0.978 297 D CA 1.264 55.264 54.000 -0.001 0.000 0.833 297 D CB -0.047 40.753 40.800 0.000 0.000 0.961 297 D HN 0.117 nan 8.370 nan 0.000 0.470 298 D N -0.434 119.965 120.400 -0.002 0.000 2.123 298 D HA -0.108 4.530 4.640 -0.003 0.000 0.196 298 D C 1.955 178.253 176.300 -0.004 0.000 0.992 298 D CA 1.412 55.411 54.000 -0.002 0.000 0.833 298 D CB -0.440 40.359 40.800 -0.001 0.000 0.954 298 D HN 0.295 nan 8.370 nan 0.000 0.455 299 A N 0.265 123.081 122.820 -0.006 0.000 1.902 299 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 299 A C 2.118 179.696 177.584 -0.010 0.000 1.181 299 A CA 0.984 53.015 52.037 -0.010 0.000 0.623 299 A CB -0.760 18.232 19.000 -0.012 0.000 0.818 299 A HN 0.257 nan 8.150 nan 0.000 0.443 300 L N -0.017 121.201 121.223 -0.007 0.000 2.017 300 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 300 L C 2.442 179.309 176.870 -0.004 0.000 1.073 300 L CA 1.883 56.719 54.840 -0.006 0.000 0.745 300 L CB -0.549 41.508 42.059 -0.003 0.000 0.894 300 L HN 0.169 nan 8.230 nan 0.000 0.432 301 V N 0.007 119.920 119.914 -0.002 0.000 2.287 301 V HA -0.345 3.773 4.120 -0.003 0.000 0.248 301 V C 2.788 178.881 176.094 -0.002 0.000 1.053 301 V CA 1.781 64.081 62.300 -0.001 0.000 1.027 301 V CB -1.427 30.396 31.823 0.001 0.000 0.646 301 V HN 0.620 nan 8.190 nan 0.000 0.447 302 A N -0.019 122.799 122.820 -0.003 0.000 1.883 302 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 302 A C 2.434 180.013 177.584 -0.008 0.000 1.186 302 A CA 2.421 54.455 52.037 -0.005 0.000 0.624 302 A CB -0.923 18.073 19.000 -0.006 0.000 0.822 302 A HN 0.608 nan 8.150 nan 0.000 0.444 303 A N -0.740 122.073 122.820 -0.012 0.000 1.902 303 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 303 A C 2.273 179.850 177.584 -0.011 0.000 1.181 303 A CA 1.748 53.775 52.037 -0.016 0.000 0.623 303 A CB -0.474 18.515 19.000 -0.018 0.000 0.818 303 A HN 0.544 nan 8.150 nan 0.000 0.443 304 R N -0.986 119.509 120.500 -0.007 0.000 2.092 304 R HA -0.176 4.162 4.340 -0.003 0.000 0.231 304 R C 2.415 178.712 176.300 -0.005 0.000 1.119 304 R CA 1.683 57.780 56.100 -0.005 0.000 0.970 304 R CB -0.212 30.087 30.300 -0.001 0.000 0.864 304 R HN 0.577 nan 8.270 nan 0.000 0.440 305 Q N 0.852 120.650 119.800 -0.003 0.000 2.096 305 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 305 Q C 1.797 177.796 176.000 -0.002 0.000 0.982 305 Q CA 1.876 57.678 55.803 -0.002 0.000 0.850 305 Q CB -0.193 28.546 28.738 0.001 0.000 0.901 305 Q HN 0.448 nan 8.270 nan 0.000 0.422 306 I N -0.053 120.516 120.570 -0.003 0.000 2.202 306 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 306 I C 2.227 178.343 176.117 -0.002 0.000 1.091 306 I CA 1.013 62.313 61.300 -0.000 0.000 1.368 306 I CB -0.521 37.475 38.000 -0.008 0.000 1.058 306 I HN 0.303 nan 8.210 nan 0.000 0.410 307 A N 0.638 123.453 122.820 -0.008 0.000 1.972 307 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 307 A C 2.335 179.907 177.584 -0.020 0.000 1.169 307 A CA 1.477 53.507 52.037 -0.011 0.000 0.635 307 A CB -0.511 18.482 19.000 -0.012 0.000 0.810 307 A HN 0.352 nan 8.150 nan 0.000 0.446 308 R N -0.489 119.999 120.500 -0.019 0.000 2.246 308 R HA 0.026 4.364 4.340 -0.003 0.000 0.199 308 R C -0.080 176.202 176.300 -0.030 0.000 0.984 308 R CA 0.344 56.427 56.100 -0.028 0.000 1.015 308 R CB -0.176 30.113 30.300 -0.019 0.000 0.930 308 R HN 0.609 nan 8.270 nan 0.000 0.475 309 D N -0.030 120.359 120.400 -0.018 0.000 2.417 309 D HA -0.008 4.630 4.640 -0.003 0.000 0.250 309 D C 0.493 176.781 176.300 -0.021 0.000 1.166 309 D CA 0.197 54.189 54.000 -0.013 0.000 0.881 309 D CB 1.094 41.894 40.800 -0.001 0.000 1.164 309 D HN -0.146 nan 8.370 nan 0.000 0.467 310 S N 2.638 118.323 115.700 -0.025 0.000 2.423 310 S HA -0.076 4.392 4.470 -0.003 0.000 0.231 310 S C 1.790 176.377 174.600 -0.021 0.000 1.014 310 S CA 0.479 58.658 58.200 -0.034 0.000 0.965 310 S CB -0.088 63.094 63.200 -0.031 0.000 0.785 310 S HN 0.538 nan 8.310 nan 0.000 0.495 311 L N 0.636 121.853 121.223 -0.009 0.000 2.179 311 L HA 0.001 4.339 4.340 -0.003 0.000 0.208 311 L C 2.218 179.095 176.870 0.011 0.000 1.096 311 L CA 0.545 55.383 54.840 -0.002 0.000 0.779 311 L CB -0.541 41.514 42.059 -0.007 0.000 0.922 311 L HN 0.181 nan 8.230 nan 0.000 0.443 312 V N 0.196 120.121 119.914 0.020 0.000 2.295 312 V HA -0.282 3.836 4.120 -0.003 0.000 0.246 312 V C 2.440 178.563 176.094 0.048 0.000 1.049 312 V CA 1.787 64.116 62.300 0.049 0.000 1.024 312 V CB -0.501 31.354 31.823 0.052 0.000 0.648 312 V HN 0.410 nan 8.190 nan 0.000 0.447 313 K N 0.434 120.843 120.400 0.015 0.000 2.097 313 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 313 K C 2.221 178.839 176.600 0.031 0.000 1.049 313 K CA 1.948 58.236 56.287 0.002 0.000 0.933 313 K CB -0.481 31.982 32.500 -0.062 0.000 0.717 313 K HN 0.738 nan 8.250 nan 0.000 0.442 314 T N -0.992 113.578 114.554 0.027 0.000 2.896 314 T HA 0.033 4.381 4.350 -0.003 0.000 0.263 314 T C 2.171 176.933 174.700 0.104 0.000 1.050 314 T CA 0.775 62.922 62.100 0.078 0.000 1.140 314 T CB -0.246 68.646 68.868 0.040 0.000 0.877 314 T HN 0.141 nan 8.240 nan 0.000 0.457 315 A N 2.124 124.974 122.820 0.051 0.000 1.892 315 A HA 0.045 4.363 4.320 -0.003 0.000 0.218 315 A C 2.455 180.055 177.584 0.027 0.000 1.188 315 A CA 1.647 53.695 52.037 0.019 0.000 0.631 315 A CB -1.091 17.915 19.000 0.009 0.000 0.822 315 A HN 0.545 nan 8.150 nan 0.000 0.447 316 L N -2.091 119.175 121.223 0.072 0.000 2.012 316 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 316 L C 2.512 179.445 176.870 0.106 0.000 1.073 316 L CA 1.749 56.642 54.840 0.088 0.000 0.748 316 L CB -0.662 41.465 42.059 0.112 0.000 0.891 316 L HN 0.501 nan 8.230 nan 0.000 0.431 317 F N 1.312 121.246 119.950 -0.027 0.000 2.154 317 F HA -0.161 4.365 4.527 -0.002 0.000 0.301 317 F C 2.090 177.872 175.800 -0.030 0.000 1.087 317 F CA 1.471 59.450 58.000 -0.034 0.000 1.274 317 F CB -0.710 38.250 39.000 -0.067 0.000 1.009 317 F HN -0.026 nan 8.300 nan 0.000 0.485 318 G N -1.178 107.521 108.800 -0.169 0.000 2.848 318 G HA2 0.041 4.000 3.960 -0.003 0.000 0.208 318 G HA3 0.041 4.000 3.960 -0.003 0.000 0.208 318 G C 0.801 175.597 174.900 -0.174 0.000 1.152 318 G CA 0.599 45.548 45.100 -0.250 0.000 0.789 318 G HN 0.332 nan 8.290 nan 0.000 0.531 319 S N -0.394 115.232 115.700 -0.123 0.000 3.587 319 S HA -0.189 4.279 4.470 -0.003 0.000 0.337 319 S C -0.083 174.443 174.600 -0.123 0.000 1.119 319 S CA 0.972 59.113 58.200 -0.098 0.000 0.976 319 S CB -1.201 61.941 63.200 -0.098 0.000 0.922 319 S HN 0.736 nan 8.310 nan 0.000 0.503 320 D N 1.615 121.934 120.400 -0.134 0.000 2.349 320 D HA 0.372 5.011 4.640 -0.003 0.000 0.232 320 D C -2.045 174.058 176.300 -0.329 0.000 1.071 320 D CA -2.126 51.764 54.000 -0.182 0.000 0.832 320 D CB 1.105 41.827 40.800 -0.129 0.000 1.086 320 D HN 0.032 nan 8.370 nan 0.000 0.504 321 P HA 0.058 nan 4.420 nan 0.000 0.231 321 P C -0.358 176.501 177.300 -0.734 0.000 1.756 321 P CA -0.346 61.979 63.100 -1.293 0.000 0.990 321 P CB -0.284 30.872 31.700 -0.908 0.000 1.973 322 N N 2.405 120.903 118.700 -0.336 0.000 2.663 322 N HA -0.009 4.729 4.740 -0.003 0.000 0.250 322 N C 1.314 176.917 175.510 0.154 0.000 1.129 322 N CA -0.541 52.450 53.050 -0.099 0.000 0.995 322 N CB 0.065 38.498 38.487 -0.091 0.000 1.324 322 N HN 0.388 nan 8.380 nan 0.000 0.512 323 W N 2.750 124.188 121.300 0.228 0.000 2.467 323 W HA 0.085 4.743 4.660 -0.003 0.000 0.275 323 W C 1.120 177.717 176.519 0.130 0.000 1.239 323 W CA 0.517 58.028 57.345 0.276 0.000 1.266 323 W CB -1.083 28.531 29.460 0.257 0.000 1.112 323 W HN 0.321 nan 8.180 nan 0.000 0.576 324 G N 1.996 110.436 108.800 -0.600 0.000 2.446 324 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.217 324 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.217 324 G C 1.835 176.648 174.900 -0.145 0.000 1.168 324 G CA 1.448 46.237 45.100 -0.518 0.000 0.771 324 G HN 0.254 nan 8.290 nan 0.000 0.551 325 R N -0.325 120.121 120.500 -0.090 0.000 2.092 325 R HA 0.018 4.356 4.340 -0.003 0.000 0.231 325 R C 2.678 179.003 176.300 0.042 0.000 1.119 325 R CA 0.955 57.045 56.100 -0.016 0.000 0.970 325 R CB -0.466 29.831 30.300 -0.006 0.000 0.864 325 R HN 0.306 nan 8.270 nan 0.000 0.440 326 V N 1.317 121.295 119.914 0.105 0.000 2.295 326 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 326 V C 2.156 178.306 176.094 0.092 0.000 1.049 326 V CA 1.644 64.009 62.300 0.108 0.000 1.024 326 V CB -0.382 31.522 31.823 0.135 0.000 0.648 326 V HN 0.180 nan 8.190 nan 0.000 0.447 327 L N 0.280 121.584 121.223 0.135 0.000 2.056 327 L HA -0.095 4.243 4.340 -0.003 0.000 0.207 327 L C 2.652 179.564 176.870 0.070 0.000 1.078 327 L CA 2.080 56.996 54.840 0.125 0.000 0.749 327 L CB -1.016 41.168 42.059 0.207 0.000 0.901 327 L HN 0.276 nan 8.230 nan 0.000 0.433 328 A N -0.436 122.409 122.820 0.042 0.000 1.917 328 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 328 A C 2.500 180.097 177.584 0.021 0.000 1.182 328 A CA 2.066 54.115 52.037 0.021 0.000 0.633 328 A CB -1.006 17.992 19.000 -0.002 0.000 0.819 328 A HN 0.411 nan 8.150 nan 0.000 0.448 329 A N -1.004 121.830 122.820 0.023 0.000 1.858 329 A HA -0.029 4.289 4.320 -0.003 0.000 0.216 329 A C 2.320 179.915 177.584 0.018 0.000 1.190 329 A CA 1.795 53.842 52.037 0.018 0.000 0.617 329 A CB -1.132 17.878 19.000 0.018 0.000 0.827 329 A HN 0.737 nan 8.150 nan 0.000 0.443 330 V N 0.195 120.124 119.914 0.025 0.000 2.626 330 V HA -0.068 4.050 4.120 -0.003 0.000 0.252 330 V C 2.398 178.505 176.094 0.021 0.000 1.067 330 V CA 1.978 64.290 62.300 0.020 0.000 1.081 330 V CB -0.786 31.049 31.823 0.020 0.000 0.686 330 V HN 0.588 nan 8.190 nan 0.000 0.468 331 G N -0.495 108.322 108.800 0.027 0.000 2.479 331 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.220 331 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.220 331 G C 1.305 176.216 174.900 0.018 0.000 1.115 331 G CA 0.839 45.954 45.100 0.025 0.000 0.757 331 G HN 0.448 nan 8.290 nan 0.000 0.560 332 M N 0.747 120.356 119.600 0.014 0.000 2.495 332 M HA 0.353 4.831 4.480 -0.003 0.000 0.237 332 M C 1.369 177.674 176.300 0.008 0.000 1.131 332 M CA -0.863 54.443 55.300 0.010 0.000 1.032 332 M CB -0.397 32.207 32.600 0.008 0.000 1.513 332 M HN 0.163 nan 8.290 nan 0.000 0.488 333 A N 3.011 125.836 122.820 0.009 0.000 2.477 333 A HA 0.352 4.671 4.320 -0.003 0.000 0.246 333 A C -1.747 175.841 177.584 0.006 0.000 1.078 333 A CA -0.789 51.252 52.037 0.006 0.000 0.770 333 A CB -0.538 18.465 19.000 0.006 0.000 1.011 333 A HN 0.158 nan 8.150 nan 0.000 0.494 334 P HA 0.297 nan 4.420 nan 0.000 0.225 334 P C -0.628 176.674 177.300 0.004 0.000 1.813 334 P CA 0.384 63.486 63.100 0.005 0.000 1.013 334 P CB -0.848 30.854 31.700 0.004 0.000 1.961 335 I N -3.351 117.222 120.570 0.005 0.000 3.279 335 I HA 0.510 4.678 4.170 -0.003 0.000 0.315 335 I C -0.772 175.349 176.117 0.005 0.000 1.225 335 I CA -1.254 60.049 61.300 0.004 0.000 0.947 335 I CB 1.915 39.917 38.000 0.003 0.000 1.293 335 I HN -0.372 nan 8.210 nan 0.000 0.468 336 T N 3.408 117.965 114.554 0.005 0.000 2.853 336 T HA 0.519 4.867 4.350 -0.003 0.000 0.298 336 T C -0.504 174.200 174.700 0.007 0.000 0.978 336 T CA 0.286 62.389 62.100 0.005 0.000 1.152 336 T CB 0.124 68.994 68.868 0.004 0.000 0.914 336 T HN 0.415 nan 8.240 nan 0.000 0.539 337 L N 3.561 124.790 121.223 0.009 0.000 2.526 337 L HA 0.433 4.771 4.340 -0.003 0.000 0.263 337 L C -1.486 175.393 176.870 0.015 0.000 0.943 337 L CA -0.577 54.271 54.840 0.013 0.000 0.859 337 L CB 2.347 44.415 42.059 0.015 0.000 1.313 337 L HN 0.466 nan 8.230 nan 0.000 0.406 338 D N 5.324 125.735 120.400 0.018 0.000 2.453 338 D HA 0.430 5.068 4.640 -0.003 0.000 0.238 338 D C -2.044 174.273 176.300 0.029 0.000 1.088 338 D CA -2.051 51.962 54.000 0.021 0.000 0.854 338 D CB 2.338 43.149 40.800 0.018 0.000 1.076 338 D HN 0.195 nan 8.370 nan 0.000 0.533 339 P HA -0.066 nan 4.420 nan 0.000 0.219 339 P C 0.425 177.757 177.300 0.053 0.000 1.146 339 P CA 0.844 63.972 63.100 0.046 0.000 0.808 339 P CB 0.397 32.125 31.700 0.048 0.000 0.779 340 D N -1.270 119.157 120.400 0.046 0.000 2.349 340 D HA 0.033 4.671 4.640 -0.003 0.000 0.224 340 D C 1.376 177.723 176.300 0.077 0.000 1.029 340 D CA 0.450 54.482 54.000 0.053 0.000 0.879 340 D CB 0.039 40.855 40.800 0.028 0.000 0.906 340 D HN 0.288 nan 8.370 nan 0.000 0.528 341 R N -0.038 120.502 120.500 0.068 0.000 2.508 341 R HA 0.304 4.642 4.340 -0.003 0.000 0.300 341 R C 0.419 176.749 176.300 0.051 0.000 0.970 341 R CA -0.156 55.995 56.100 0.086 0.000 1.102 341 R CB 1.206 31.538 30.300 0.053 0.000 1.246 341 R HN 0.065 nan 8.270 nan 0.000 0.539 342 I N 1.808 122.395 120.570 0.029 0.000 2.395 342 I HA 0.085 4.253 4.170 -0.003 0.000 0.289 342 I C 0.505 176.585 176.117 -0.062 0.000 1.023 342 I CA -0.248 61.049 61.300 -0.006 0.000 1.350 342 I CB 1.494 39.504 38.000 0.017 0.000 1.409 342 I HN -0.012 nan 8.210 nan 0.000 0.507 343 S N 5.762 121.409 115.700 -0.088 0.000 2.503 343 S HA 0.784 5.252 4.470 -0.003 0.000 0.301 343 S C -0.837 173.690 174.600 -0.122 0.000 1.087 343 S CA -0.666 57.448 58.200 -0.145 0.000 1.042 343 S CB 2.028 65.127 63.200 -0.168 0.000 1.043 343 S HN 0.311 nan 8.310 nan 0.000 0.489 344 V N 2.461 122.288 119.914 -0.146 0.000 2.531 344 V HA 0.662 4.780 4.120 -0.003 0.000 0.301 344 V C -0.273 175.737 176.094 -0.141 0.000 1.034 344 V CA -0.535 61.686 62.300 -0.132 0.000 0.865 344 V CB 1.769 33.575 31.823 -0.029 0.000 0.995 344 V HN 1.004 nan 8.190 nan 0.000 0.424 345 S N 3.804 119.385 115.700 -0.198 0.000 2.513 345 S HA 0.805 5.273 4.470 -0.003 0.000 0.299 345 S C -1.114 173.338 174.600 -0.247 0.000 1.087 345 S CA -0.366 57.760 58.200 -0.124 0.000 1.012 345 S CB 1.380 64.527 63.200 -0.089 0.000 1.044 345 S HN 0.468 nan 8.310 nan 0.000 0.485 346 F N 2.402 122.356 119.950 0.007 0.000 2.449 346 F HA 0.423 4.948 4.527 -0.003 0.000 0.342 346 F C 0.635 176.439 175.800 0.007 0.000 1.127 346 F CA -0.837 57.174 58.000 0.018 0.000 0.975 346 F CB 1.017 40.039 39.000 0.035 0.000 1.146 346 F HN 0.480 nan 8.300 nan 0.000 0.444 347 N N 2.608 121.396 118.700 0.148 0.000 2.714 347 N HA -0.210 4.528 4.740 -0.003 0.000 0.252 347 N C 1.052 176.596 175.510 0.057 0.000 1.014 347 N CA 1.380 54.483 53.050 0.088 0.000 0.735 347 N CB -1.015 37.530 38.487 0.097 0.000 0.924 347 N HN 1.135 nan 8.380 nan 0.000 0.540 348 G N -2.504 106.315 108.800 0.031 0.000 2.179 348 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.260 348 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.260 348 G C 0.174 175.082 174.900 0.012 0.000 0.977 348 G CA 0.746 45.851 45.100 0.010 0.000 0.641 348 G HN 1.237 nan 8.290 nan 0.000 0.533 349 A N 0.166 123.011 122.820 0.042 0.000 2.249 349 A HA 0.887 5.205 4.320 -0.003 0.000 0.314 349 A C 0.582 178.188 177.584 0.037 0.000 1.290 349 A CA 0.757 52.818 52.037 0.040 0.000 0.893 349 A CB 0.868 19.904 19.000 0.061 0.000 1.165 349 A HN 2.005 nan 8.150 nan 0.000 0.530 350 A N 2.368 125.179 122.820 -0.015 0.000 2.451 350 A HA 0.451 4.770 4.320 -0.003 0.000 0.266 350 A C 1.030 178.571 177.584 -0.072 0.000 1.119 350 A CA 0.300 52.300 52.037 -0.062 0.000 0.786 350 A CB -0.143 18.795 19.000 -0.103 0.000 1.061 350 A HN 1.920 nan 8.150 nan 0.000 0.503 351 V N -0.023 119.837 119.914 -0.089 0.000 3.635 351 V HA 0.275 4.394 4.120 -0.003 0.000 0.266 351 V C 0.634 176.375 176.094 -0.589 0.000 1.316 351 V CA 0.516 62.720 62.300 -0.160 0.000 1.060 351 V CB -0.614 31.267 31.823 0.097 0.000 0.820 351 V HN 0.951 nan 8.190 nan 0.000 0.447 352 C N 1.311 120.243 119.300 -0.613 0.000 2.431 352 C HA 0.848 5.306 4.460 -0.003 0.000 0.321 352 C C -0.668 174.052 174.990 -0.449 0.000 1.202 352 C CA -0.259 58.260 59.018 -0.833 0.000 1.398 352 C CB 0.622 27.834 27.740 -0.880 0.000 2.047 352 C HN 0.361 nan 8.230 nan 0.000 0.465 353 V N 6.236 125.907 119.914 -0.405 0.000 2.760 353 V HA 0.565 4.683 4.120 -0.003 0.000 0.309 353 V C -0.026 175.881 176.094 -0.311 0.000 1.077 353 V CA -0.467 61.594 62.300 -0.397 0.000 0.910 353 V CB 1.680 33.237 31.823 -0.442 0.000 1.008 353 V HN 1.073 nan 8.190 nan 0.000 0.424 354 H N 2.290 121.305 119.070 -0.092 0.000 2.741 354 H HA -0.187 4.368 4.556 -0.003 0.000 0.305 354 H C 1.378 176.675 175.328 -0.050 0.000 1.169 354 H CA 0.943 56.956 56.048 -0.059 0.000 1.144 354 H CB -1.057 28.677 29.762 -0.047 0.000 1.397 354 H HN 1.586 nan 8.280 nan 0.000 0.409 355 G N -1.224 107.578 108.800 0.004 0.000 2.153 355 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.252 355 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.252 355 G C 0.299 175.221 174.900 0.038 0.000 0.994 355 G CA 0.631 45.751 45.100 0.033 0.000 0.698 355 G HN 1.228 nan 8.290 nan 0.000 0.521 356 V N -3.445 116.413 119.914 -0.094 0.000 3.159 356 V HA 0.964 5.083 4.120 -0.003 0.000 0.308 356 V C 0.776 176.617 176.094 -0.421 0.000 1.190 356 V CA -0.530 61.713 62.300 -0.094 0.000 1.037 356 V CB 1.370 33.207 31.823 0.022 0.000 1.060 356 V HN 1.450 nan 8.190 nan 0.000 0.437 357 G N 0.812 109.426 108.800 -0.310 0.000 2.380 357 G HA2 0.531 4.489 3.960 -0.003 0.000 0.242 357 G HA3 0.531 4.489 3.960 -0.003 0.000 0.242 357 G C 0.332 175.091 174.900 -0.235 0.000 1.298 357 G CA 0.219 45.093 45.100 -0.376 0.000 0.878 357 G HN 1.715 nan 8.290 nan 0.000 0.542 358 A N 3.955 126.608 122.820 -0.278 0.000 2.445 358 A HA 0.576 4.894 4.320 -0.003 0.000 0.242 358 A C -0.514 177.029 177.584 -0.068 0.000 1.075 358 A CA -0.829 51.111 52.037 -0.161 0.000 0.777 358 A CB -0.121 18.781 19.000 -0.163 0.000 1.013 358 A HN 0.758 nan 8.150 nan 0.000 0.493 365 D N 4.201 124.591 120.400 -0.017 0.000 2.316 365 D HA 0.418 5.057 4.640 -0.003 0.000 0.245 365 D C 0.276 176.566 176.300 -0.017 0.000 1.171 365 D CA -0.006 53.981 54.000 -0.022 0.000 0.856 365 D CB 1.427 42.221 40.800 -0.011 0.000 1.090 365 D HN 0.563 nan 8.370 nan 0.000 0.476 366 L N 3.255 124.456 121.223 -0.037 0.000 3.017 366 L HA 0.046 4.385 4.340 -0.003 0.000 0.255 366 L C 1.969 178.827 176.870 -0.019 0.000 1.247 366 L CA -0.140 54.688 54.840 -0.021 0.000 1.038 366 L CB 0.110 42.139 42.059 -0.051 0.000 1.380 366 L HN 0.334 nan 8.230 nan 0.000 0.548 367 S N -2.162 113.525 115.700 -0.021 0.000 2.399 367 S HA -0.079 4.390 4.470 -0.003 0.000 0.231 367 S C 0.742 175.338 174.600 -0.006 0.000 1.022 367 S CA 0.384 58.570 58.200 -0.023 0.000 0.983 367 S CB -0.203 62.983 63.200 -0.022 0.000 0.803 367 S HN 0.322 nan 8.310 nan 0.000 0.480 368 D N 1.478 121.881 120.400 0.005 0.000 2.368 368 D HA 0.518 5.156 4.640 -0.003 0.000 0.240 368 D C 1.267 177.582 176.300 0.025 0.000 1.169 368 D CA 0.561 54.570 54.000 0.015 0.000 0.906 368 D CB 0.927 41.738 40.800 0.018 0.000 1.187 368 D HN 0.271 nan 8.370 nan 0.000 0.435 369 A N 1.900 124.737 122.820 0.029 0.000 1.969 369 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 369 A C 0.626 178.236 177.584 0.043 0.000 1.169 369 A CA 0.974 53.034 52.037 0.039 0.000 0.635 369 A CB -0.037 18.987 19.000 0.039 0.000 0.810 369 A HN 0.476 nan 8.150 nan 0.000 0.445 370 D N 0.090 120.513 120.400 0.037 0.000 2.295 370 D HA 0.463 5.101 4.640 -0.003 0.000 0.248 370 D C -0.773 175.557 176.300 0.050 0.000 1.154 370 D CA 0.366 54.389 54.000 0.039 0.000 0.857 370 D CB 1.114 41.931 40.800 0.030 0.000 1.117 370 D HN 0.251 nan 8.370 nan 0.000 0.468 371 I N 1.692 122.298 120.570 0.061 0.000 2.447 371 I HA 0.140 4.309 4.170 -0.003 0.000 0.287 371 I C -0.347 175.811 176.117 0.069 0.000 1.023 371 I CA -0.797 60.557 61.300 0.090 0.000 1.083 371 I CB 2.132 40.209 38.000 0.129 0.000 1.245 371 I HN 0.142 nan 8.210 nan 0.000 0.434 372 D N 7.161 127.597 120.400 0.060 0.000 2.303 372 D HA 0.518 5.156 4.640 -0.003 0.000 0.236 372 D C -0.770 175.504 176.300 -0.043 0.000 1.068 372 D CA -0.268 53.737 54.000 0.009 0.000 0.830 372 D CB 1.171 41.968 40.800 -0.006 0.000 1.109 372 D HN 0.300 nan 8.370 nan 0.000 0.496 373 I N 3.194 123.692 120.570 -0.120 0.000 2.336 373 I HA 0.301 4.469 4.170 -0.003 0.000 0.292 373 I C -0.106 175.879 176.117 -0.219 0.000 0.991 373 I CA -0.506 60.603 61.300 -0.318 0.000 1.227 373 I CB 1.883 39.677 38.000 -0.343 0.000 1.366 373 I HN 0.276 nan 8.210 nan 0.000 0.466 374 T N 5.697 120.108 114.554 -0.238 0.000 2.840 374 T HA 0.468 4.816 4.350 -0.003 0.000 0.287 374 T C -0.446 174.162 174.700 -0.153 0.000 0.991 374 T CA -0.423 61.588 62.100 -0.150 0.000 0.964 374 T CB 1.830 70.635 68.868 -0.105 0.000 0.954 374 T HN 0.194 nan 8.240 nan 0.000 0.438 375 V N 3.456 123.302 119.914 -0.113 0.000 2.409 375 V HA 0.442 4.560 4.120 -0.003 0.000 0.291 375 V C -0.399 175.657 176.094 -0.063 0.000 1.020 375 V CA -0.855 61.391 62.300 -0.089 0.000 0.848 375 V CB 1.778 33.559 31.823 -0.070 0.000 0.990 375 V HN 0.873 nan 8.190 nan 0.000 0.430 376 D N 3.126 123.490 120.400 -0.061 0.000 2.217 376 D HA 0.513 5.151 4.640 -0.003 0.000 0.243 376 D C 0.642 176.923 176.300 -0.031 0.000 1.054 376 D CA -0.422 53.551 54.000 -0.045 0.000 0.838 376 D CB 1.749 42.520 40.800 -0.049 0.000 1.162 376 D HN 0.404 nan 8.370 nan 0.000 0.472 377 L N 2.923 124.135 121.223 -0.018 0.000 2.513 377 L HA 0.301 4.640 4.340 -0.003 0.000 0.222 377 L C 1.627 178.498 176.870 0.002 0.000 1.096 377 L CA 0.215 55.051 54.840 -0.006 0.000 0.857 377 L CB -0.047 42.010 42.059 -0.004 0.000 1.026 377 L HN 0.817 nan 8.230 nan 0.000 0.469 378 G N 1.225 110.024 108.800 -0.001 0.000 2.225 378 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.267 378 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.267 378 G C 0.673 175.578 174.900 0.008 0.000 1.024 378 G CA 0.579 45.684 45.100 0.008 0.000 0.784 378 G HN 0.402 nan 8.290 nan 0.000 0.507 379 V N -3.874 116.043 119.914 0.004 0.000 3.346 379 V HA 0.773 4.892 4.120 -0.003 0.000 0.309 379 V C 0.978 177.073 176.094 0.001 0.000 1.457 379 V CA 0.735 63.037 62.300 0.003 0.000 1.069 379 V CB 0.242 32.068 31.823 0.004 0.000 0.944 379 V HN 1.875 nan 8.190 nan 0.000 0.449 380 G N 1.382 110.182 108.800 -0.001 0.000 2.356 380 G HA2 0.343 4.301 3.960 -0.003 0.000 0.281 380 G HA3 0.343 4.301 3.960 -0.003 0.000 0.281 380 G C -0.920 173.977 174.900 -0.005 0.000 1.246 380 G CA 0.329 45.428 45.100 -0.003 0.000 0.889 380 G HN 0.355 nan 8.290 nan 0.000 0.486 381 D N -0.432 119.965 120.400 -0.006 0.000 2.469 381 D HA 0.289 4.927 4.640 -0.003 0.000 0.215 381 D C 1.107 177.401 176.300 -0.009 0.000 1.154 381 D CA 0.609 54.604 54.000 -0.008 0.000 0.832 381 D CB 0.070 40.866 40.800 -0.007 0.000 1.008 381 D HN 0.770 nan 8.370 nan 0.000 0.506 382 G N 1.012 109.807 108.800 -0.008 0.000 2.398 382 G HA2 0.396 4.355 3.960 -0.003 0.000 0.246 382 G HA3 0.396 4.355 3.960 -0.003 0.000 0.246 382 G C -0.208 174.685 174.900 -0.012 0.000 1.289 382 G CA -0.229 44.866 45.100 -0.009 0.000 0.869 382 G HN 0.397 nan 8.290 nan 0.000 0.543 383 Q N 0.257 120.049 119.800 -0.013 0.000 2.416 383 Q HA 0.788 5.126 4.340 -0.003 0.000 0.281 383 Q C -1.026 174.964 176.000 -0.016 0.000 1.067 383 Q CA -1.241 54.552 55.803 -0.017 0.000 0.809 383 Q CB 2.382 31.109 28.738 -0.019 0.000 1.418 383 Q HN 1.034 nan 8.270 nan 0.000 0.411 384 A N 1.228 124.037 122.820 -0.019 0.000 2.608 384 A HA 0.812 5.131 4.320 -0.003 0.000 0.292 384 A C -1.780 175.791 177.584 -0.022 0.000 1.066 384 A CA -0.794 51.232 52.037 -0.018 0.000 0.676 384 A CB 2.155 21.147 19.000 -0.014 0.000 1.277 384 A HN 0.772 nan 8.150 nan 0.000 0.413 385 R N 0.908 121.395 120.500 -0.022 0.000 2.564 385 R HA 0.751 5.089 4.340 -0.003 0.000 0.284 385 R C -2.032 174.256 176.300 -0.020 0.000 1.031 385 R CA -0.497 55.589 56.100 -0.024 0.000 0.904 385 R CB 1.248 31.533 30.300 -0.026 0.000 1.199 385 R HN 0.681 nan 8.270 nan 0.000 0.443 386 I N 3.762 124.321 120.570 -0.018 0.000 2.433 386 I HA 0.443 4.611 4.170 -0.003 0.000 0.292 386 I C -0.002 176.109 176.117 -0.010 0.000 1.001 386 I CA -0.990 60.303 61.300 -0.012 0.000 1.119 386 I CB 2.054 40.049 38.000 -0.009 0.000 1.289 386 I HN 0.478 nan 8.210 nan 0.000 0.438 387 R N 3.568 124.065 120.500 -0.005 0.000 2.265 387 R HA 0.524 4.862 4.340 -0.003 0.000 0.314 387 R C -0.270 176.033 176.300 0.005 0.000 1.053 387 R CA -0.058 56.042 56.100 0.000 0.000 0.931 387 R CB 1.618 31.919 30.300 0.002 0.000 1.024 387 R HN 0.595 nan 8.270 nan 0.000 0.457 388 T N 0.497 115.053 114.554 0.004 0.000 2.654 388 T HA 0.555 4.904 4.350 -0.003 0.000 0.289 388 T C -0.887 173.815 174.700 0.003 0.000 1.062 388 T CA -0.424 61.676 62.100 -0.000 0.000 1.041 388 T CB 1.772 70.635 68.868 -0.010 0.000 1.417 388 T HN 0.707 nan 8.240 nan 0.000 0.510 389 T N -0.533 114.013 114.554 -0.012 0.000 2.812 389 T HA 0.624 4.973 4.350 -0.003 0.000 0.294 389 T C -1.293 173.389 174.700 -0.030 0.000 1.159 389 T CA -0.836 61.260 62.100 -0.007 0.000 1.008 389 T CB 1.389 70.255 68.868 -0.004 0.000 1.289 389 T HN 0.727 nan 8.240 nan 0.000 0.514 390 D N 0.315 120.710 120.400 -0.008 0.000 2.383 390 D HA 0.361 4.999 4.640 -0.003 0.000 0.248 390 D C -0.509 175.713 176.300 -0.130 0.000 1.170 390 D CA -0.734 53.259 54.000 -0.011 0.000 0.977 390 D CB 0.943 41.805 40.800 0.103 0.000 1.120 390 D HN 0.487 nan 8.370 nan 0.000 0.481 391 L N 1.209 122.330 121.223 -0.170 0.000 2.283 391 L HA 0.315 4.653 4.340 -0.003 0.000 0.281 391 L C -0.438 176.130 176.870 -0.503 0.000 1.033 391 L CA -0.303 54.351 54.840 -0.310 0.000 0.848 391 L CB 0.334 42.240 42.059 -0.255 0.000 1.226 391 L HN 0.562 nan 8.230 nan 0.000 0.429 392 S N 2.155 117.475 115.700 -0.634 0.000 2.718 392 S HA 0.443 4.911 4.470 -0.003 0.000 0.300 392 S C 1.062 175.185 174.600 -0.795 0.000 1.117 392 S CA -0.612 56.765 58.200 -1.372 0.000 1.002 392 S CB 0.807 63.529 63.200 -0.797 0.000 1.092 392 S HN 0.636 nan 8.310 nan 0.000 0.542 393 H N 0.955 119.635 119.070 -0.650 0.000 2.387 393 H HA -0.056 4.499 4.556 -0.003 0.000 0.299 393 H C 2.414 177.683 175.328 -0.098 0.000 1.099 393 H CA 1.881 57.822 56.048 -0.177 0.000 1.315 393 H CB -0.798 28.963 29.762 -0.002 0.000 1.380 393 H HN 0.805 nan 8.280 nan 0.000 0.513 394 A N 0.776 123.610 122.820 0.022 0.000 1.908 394 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 394 A C 2.318 179.906 177.584 0.006 0.000 1.181 394 A CA 1.564 53.618 52.037 0.029 0.000 0.627 394 A CB -1.089 17.939 19.000 0.047 0.000 0.818 394 A HN 0.477 nan 8.150 nan 0.000 0.445 395 Y N 0.569 120.799 120.300 -0.116 0.000 2.128 395 Y HA -0.222 4.326 4.550 -0.004 0.000 0.284 395 Y C 2.392 178.251 175.900 -0.068 0.000 1.154 395 Y CA 2.166 60.209 58.100 -0.094 0.000 1.149 395 Y CB -0.346 38.038 38.460 -0.128 0.000 0.976 395 Y HN 0.075 nan 8.280 nan 0.000 0.505 396 V N 0.256 120.192 119.914 0.037 0.000 2.295 396 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 396 V C 2.292 178.349 176.094 -0.063 0.000 1.049 396 V CA 2.216 64.520 62.300 0.006 0.000 1.024 396 V CB -0.684 31.178 31.823 0.065 0.000 0.648 396 V HN 0.352 nan 8.190 nan 0.000 0.447 397 E N 0.518 120.698 120.200 -0.034 0.000 2.072 397 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 397 E C 2.179 178.731 176.600 -0.080 0.000 0.985 397 E CA 1.504 57.883 56.400 -0.036 0.000 0.801 397 E CB -0.250 29.446 29.700 -0.007 0.000 0.750 397 E HN 0.624 nan 8.360 nan 0.000 0.452 398 E N -0.362 119.767 120.200 -0.120 0.000 2.160 398 E HA -0.170 4.178 4.350 -0.003 0.000 0.195 398 E C 1.306 177.795 176.600 -0.184 0.000 0.991 398 E CA 1.248 57.562 56.400 -0.144 0.000 0.810 398 E CB -0.177 29.424 29.700 -0.166 0.000 0.742 398 E HN 0.351 nan 8.360 nan 0.000 0.466 399 N N -0.825 117.718 118.700 -0.261 0.000 2.254 399 N HA -0.024 4.714 4.740 -0.003 0.000 0.190 399 N C 1.322 176.750 175.510 -0.136 0.000 1.107 399 N CA 0.414 53.313 53.050 -0.252 0.000 0.869 399 N CB 0.671 38.888 38.487 -0.452 0.000 0.983 399 N HN 0.010 nan 8.380 nan 0.000 0.487 400 S N -1.224 114.416 115.700 -0.100 0.000 2.575 400 S HA 0.424 4.892 4.470 -0.003 0.000 0.230 400 S C 0.747 175.321 174.600 -0.043 0.000 1.062 400 S CA -0.479 57.688 58.200 -0.055 0.000 0.913 400 S CB 0.437 63.616 63.200 -0.034 0.000 0.837 400 S HN 0.130 nan 8.310 nan 0.000 0.487 401 A N 0.000 122.792 122.820 -0.047 0.000 2.254 401 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 401 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 401 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 401 A HN 0.000 nan 8.150 nan 0.000 0.486