REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3it6_1_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 SAYSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 200 T HA 0.000 nan 4.350 nan 0.000 0.228 200 T C 0.000 174.692 174.700 -0.013 0.000 1.109 200 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 200 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 201 M N 4.044 123.621 119.600 -0.038 0.000 2.101 201 M HA 0.569 5.047 4.480 -0.004 0.000 0.340 201 M C -1.704 174.523 176.300 -0.123 0.000 1.057 201 M CA -0.754 54.503 55.300 -0.072 0.000 0.984 201 M CB 0.235 32.782 32.600 -0.090 0.000 1.560 201 M HN 0.581 nan 8.290 nan 0.000 0.435 202 L N 4.373 125.534 121.223 -0.104 0.000 2.346 202 L HA 0.656 4.993 4.340 -0.004 0.000 0.274 202 L C -0.826 175.965 176.870 -0.132 0.000 1.007 202 L CA -0.707 54.065 54.840 -0.114 0.000 0.818 202 L CB 2.202 44.224 42.059 -0.063 0.000 1.284 202 L HN 0.801 nan 8.230 nan 0.000 0.424 203 C N 3.354 122.559 119.300 -0.158 0.000 2.642 203 C HA 0.704 5.161 4.460 -0.004 0.000 0.344 203 C C -0.827 174.123 174.990 -0.066 0.000 1.110 203 C CA -0.334 58.611 59.018 -0.123 0.000 1.298 203 C CB 1.273 28.864 27.740 -0.248 0.000 1.827 203 C HN 0.554 nan 8.230 nan 0.000 0.467 204 V N 7.280 127.183 119.914 -0.018 0.000 2.409 204 V HA 0.505 4.622 4.120 -0.004 0.000 0.291 204 V C -0.262 175.844 176.094 0.020 0.000 1.020 204 V CA -0.302 61.996 62.300 -0.003 0.000 0.848 204 V CB 1.430 33.251 31.823 -0.003 0.000 0.990 204 V HN 0.776 nan 8.190 nan 0.000 0.430 205 L N 5.061 126.300 121.223 0.026 0.000 2.307 205 L HA 0.786 5.123 4.340 -0.004 0.000 0.284 205 L C 0.335 177.220 176.870 0.025 0.000 1.023 205 L CA -0.296 54.567 54.840 0.037 0.000 0.810 205 L CB 2.101 44.192 42.059 0.054 0.000 1.231 205 L HN 0.771 nan 8.230 nan 0.000 0.423 206 T N -1.503 113.065 114.554 0.023 0.000 2.908 206 T HA 0.706 5.053 4.350 -0.004 0.000 0.290 206 T C -0.425 174.285 174.700 0.017 0.000 1.034 206 T CA -0.790 61.320 62.100 0.017 0.000 1.010 206 T CB 2.259 71.135 68.868 0.014 0.000 1.068 206 T HN 0.544 nan 8.240 nan 0.000 0.481 207 T N 0.495 115.057 114.554 0.014 0.000 3.041 207 T HA 0.396 4.743 4.350 -0.004 0.000 0.321 207 T C -0.616 174.089 174.700 0.010 0.000 1.184 207 T CA -0.534 61.573 62.100 0.012 0.000 1.050 207 T CB 1.448 70.325 68.868 0.014 0.000 1.159 207 T HN 0.781 nan 8.240 nan 0.000 0.469 208 D N 2.455 122.861 120.400 0.009 0.000 2.339 208 D HA 0.309 4.947 4.640 -0.004 0.000 0.217 208 D C 0.936 177.240 176.300 0.006 0.000 1.050 208 D CA -0.151 53.853 54.000 0.007 0.000 0.856 208 D CB -0.101 40.703 40.800 0.006 0.000 0.922 208 D HN 0.646 nan 8.370 nan 0.000 0.518 209 A N 0.521 123.345 122.820 0.007 0.000 2.511 209 A HA 0.503 4.821 4.320 -0.004 0.000 0.242 209 A C 0.660 178.248 177.584 0.006 0.000 1.069 209 A CA -0.046 51.995 52.037 0.007 0.000 0.763 209 A CB 0.041 19.045 19.000 0.007 0.000 1.001 209 A HN 0.399 nan 8.150 nan 0.000 0.498 210 A N 1.843 124.666 122.820 0.005 0.000 2.404 210 A HA 0.587 4.905 4.320 -0.004 0.000 0.273 210 A C 0.442 178.029 177.584 0.005 0.000 1.144 210 A CA 0.481 52.521 52.037 0.005 0.000 0.806 210 A CB -0.388 18.615 19.000 0.004 0.000 1.080 210 A HN 2.448 nan 8.150 nan 0.000 0.509 211 A N 3.325 126.148 122.820 0.006 0.000 2.532 211 A HA 0.555 4.873 4.320 -0.004 0.000 0.296 211 A C -0.418 177.170 177.584 0.006 0.000 1.058 211 A CA -0.680 51.361 52.037 0.006 0.000 0.729 211 A CB 0.651 19.655 19.000 0.007 0.000 1.285 211 A HN 0.803 nan 8.150 nan 0.000 0.396 212 E N 2.343 122.546 120.200 0.005 0.000 2.392 212 E HA 0.143 4.490 4.350 -0.004 0.000 0.256 212 E C -1.436 175.168 176.600 0.006 0.000 1.145 212 E CA -1.518 54.885 56.400 0.005 0.000 0.929 212 E CB 0.556 30.259 29.700 0.004 0.000 0.998 212 E HN 0.359 nan 8.360 nan 0.000 0.442 213 P HA -0.247 nan 4.420 nan 0.000 0.216 213 P C 1.000 178.305 177.300 0.007 0.000 1.157 213 P CA 1.946 65.049 63.100 0.006 0.000 0.880 213 P CB 0.048 31.751 31.700 0.005 0.000 0.791 214 A N -0.410 122.414 122.820 0.006 0.000 1.972 214 A HA -0.118 4.200 4.320 -0.004 0.000 0.219 214 A C 2.297 179.886 177.584 0.008 0.000 1.169 214 A CA 2.065 54.106 52.037 0.007 0.000 0.635 214 A CB -1.480 17.523 19.000 0.005 0.000 0.810 214 A HN 0.217 nan 8.150 nan 0.000 0.446 215 A N -0.162 122.663 122.820 0.008 0.000 1.898 215 A HA 0.024 4.341 4.320 -0.004 0.000 0.216 215 A C 2.125 179.715 177.584 0.011 0.000 1.181 215 A CA 1.345 53.387 52.037 0.008 0.000 0.620 215 A CB -0.545 18.460 19.000 0.007 0.000 0.819 215 A HN 0.466 nan 8.150 nan 0.000 0.442 216 L N -0.829 120.401 121.223 0.011 0.000 2.083 216 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 216 L C 2.646 179.526 176.870 0.017 0.000 1.083 216 L CA 1.732 56.581 54.840 0.014 0.000 0.752 216 L CB -0.571 41.496 42.059 0.013 0.000 0.899 216 L HN 0.561 nan 8.230 nan 0.000 0.433 217 E N 0.590 120.799 120.200 0.014 0.000 2.047 217 E HA -0.265 4.082 4.350 -0.004 0.000 0.191 217 E C 2.349 178.959 176.600 0.017 0.000 0.987 217 E CA 1.087 57.496 56.400 0.015 0.000 0.799 217 E CB 0.087 29.794 29.700 0.011 0.000 0.752 217 E HN 0.300 nan 8.360 nan 0.000 0.449 218 R N 0.385 120.893 120.500 0.014 0.000 2.082 218 R HA -0.195 4.142 4.340 -0.004 0.000 0.234 218 R C 2.304 178.614 176.300 0.017 0.000 1.136 218 R CA 1.679 57.787 56.100 0.014 0.000 0.935 218 R CB -0.484 29.822 30.300 0.011 0.000 0.842 218 R HN 0.170 nan 8.270 nan 0.000 0.430 219 A N 1.366 124.196 122.820 0.017 0.000 1.884 219 A HA -0.238 4.079 4.320 -0.004 0.000 0.219 219 A C 2.123 179.726 177.584 0.031 0.000 1.197 219 A CA 1.800 53.849 52.037 0.020 0.000 0.637 219 A CB -0.912 18.099 19.000 0.020 0.000 0.827 219 A HN 0.443 nan 8.150 nan 0.000 0.450 220 L N -0.347 120.898 121.223 0.037 0.000 2.017 220 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 220 L C 2.520 179.425 176.870 0.059 0.000 1.073 220 L CA 2.094 56.967 54.840 0.054 0.000 0.745 220 L CB -0.645 41.442 42.059 0.047 0.000 0.894 220 L HN 0.372 nan 8.230 nan 0.000 0.432 221 R N -0.980 119.545 120.500 0.042 0.000 2.081 221 R HA -0.113 4.225 4.340 -0.004 0.000 0.235 221 R C 2.378 178.700 176.300 0.037 0.000 1.131 221 R CA 1.518 57.641 56.100 0.039 0.000 0.960 221 R CB -0.314 30.002 30.300 0.027 0.000 0.856 221 R HN 0.388 nan 8.270 nan 0.000 0.436 222 R N 0.196 120.712 120.500 0.028 0.000 2.073 222 R HA -0.090 4.248 4.340 -0.004 0.000 0.234 222 R C 2.341 178.653 176.300 0.019 0.000 1.134 222 R CA 1.476 57.587 56.100 0.019 0.000 0.952 222 R CB -0.351 29.956 30.300 0.012 0.000 0.850 222 R HN 0.203 nan 8.270 nan 0.000 0.433 223 A N 1.107 123.944 122.820 0.027 0.000 1.898 223 A HA -0.089 4.228 4.320 -0.004 0.000 0.216 223 A C 2.353 179.958 177.584 0.034 0.000 1.181 223 A CA 1.625 53.672 52.037 0.018 0.000 0.620 223 A CB -0.591 18.430 19.000 0.035 0.000 0.819 223 A HN 0.404 nan 8.150 nan 0.000 0.442 224 A N -0.113 122.773 122.820 0.110 0.000 1.902 224 A HA 0.169 4.486 4.320 -0.004 0.000 0.217 224 A C 2.487 180.139 177.584 0.113 0.000 1.181 224 A CA 2.028 54.182 52.037 0.196 0.000 0.623 224 A CB -0.979 18.134 19.000 0.188 0.000 0.818 224 A HN 1.054 nan 8.150 nan 0.000 0.443 225 A N -0.435 122.422 122.820 0.061 0.000 1.933 225 A HA 0.203 4.521 4.320 -0.004 0.000 0.218 225 A C 2.331 179.922 177.584 0.011 0.000 1.175 225 A CA 1.966 54.025 52.037 0.036 0.000 0.628 225 A CB -0.689 18.326 19.000 0.024 0.000 0.814 225 A HN 1.061 nan 8.150 nan 0.000 0.444 226 A N -1.340 121.474 122.820 -0.011 0.000 2.147 226 A HA 0.246 4.563 4.320 -0.004 0.000 0.211 226 A C 2.019 179.559 177.584 -0.074 0.000 1.160 226 A CA 1.855 53.870 52.037 -0.036 0.000 0.781 226 A CB -0.373 18.605 19.000 -0.038 0.000 0.842 226 A HN 0.662 nan 8.150 nan 0.000 0.475 227 T N -4.446 110.039 114.554 -0.115 0.000 3.447 227 T HA 0.208 4.556 4.350 -0.004 0.000 0.218 227 T C 1.432 176.004 174.700 -0.213 0.000 0.972 227 T CA 0.589 62.541 62.100 -0.246 0.000 1.264 227 T CB -0.611 67.977 68.868 -0.467 0.000 1.284 227 T HN 0.010 nan 8.240 nan 0.000 0.361 228 F N 2.842 122.794 119.950 0.004 0.000 2.134 228 F HA 0.097 4.622 4.527 -0.004 0.000 0.299 228 F C 2.130 177.932 175.800 0.004 0.000 1.097 228 F CA 1.106 59.109 58.000 0.005 0.000 1.264 228 F CB -0.863 38.141 39.000 0.005 0.000 1.001 228 F HN 0.184 nan 8.300 nan 0.000 0.479 229 D N -0.057 120.445 120.400 0.169 0.000 2.384 229 D HA -0.104 4.534 4.640 -0.004 0.000 0.222 229 D C 1.450 177.782 176.300 0.053 0.000 0.976 229 D CA 0.842 54.898 54.000 0.093 0.000 0.915 229 D CB -0.232 40.608 40.800 0.067 0.000 0.896 229 D HN 0.354 nan 8.370 nan 0.000 0.523 230 R N -0.360 120.161 120.500 0.036 0.000 2.596 230 R HA 0.210 4.548 4.340 -0.004 0.000 0.369 230 R C -0.224 176.083 176.300 0.011 0.000 1.042 230 R CA -0.450 55.657 56.100 0.011 0.000 1.120 230 R CB 0.854 31.148 30.300 -0.011 0.000 1.353 230 R HN -0.021 nan 8.270 nan 0.000 0.564 231 L N 1.425 122.672 121.223 0.040 0.000 2.265 231 L HA 0.388 4.726 4.340 -0.004 0.000 0.289 231 L C -1.019 175.883 176.870 0.053 0.000 1.033 231 L CA 0.106 54.976 54.840 0.049 0.000 0.814 231 L CB 1.244 43.358 42.059 0.091 0.000 1.203 231 L HN -0.094 nan 8.230 nan 0.000 0.423 232 D N 5.239 125.657 120.400 0.031 0.000 2.330 232 D HA 0.179 4.817 4.640 -0.004 0.000 0.249 232 D C 0.629 176.932 176.300 0.005 0.000 1.306 232 D CA -0.286 53.726 54.000 0.021 0.000 0.956 232 D CB 0.880 41.686 40.800 0.011 0.000 1.261 232 D HN 0.354 nan 8.370 nan 0.000 0.544 233 I N 1.705 122.282 120.570 0.012 0.000 2.206 233 I HA -0.084 4.084 4.170 -0.004 0.000 0.239 233 I C 1.454 177.533 176.117 -0.064 0.000 1.078 233 I CA 1.236 62.531 61.300 -0.009 0.000 1.367 233 I CB -0.451 37.567 38.000 0.030 0.000 1.078 233 I HN 0.420 nan 8.210 nan 0.000 0.413 234 D N -1.176 119.203 120.400 -0.034 0.000 2.563 234 D HA 0.234 4.872 4.640 -0.004 0.000 0.237 234 D C 1.352 177.640 176.300 -0.020 0.000 1.282 234 D CA 0.453 54.408 54.000 -0.075 0.000 0.816 234 D CB 0.060 40.851 40.800 -0.014 0.000 1.066 234 D HN 0.364 nan 8.370 nan 0.000 0.501 235 G N 0.058 108.854 108.800 -0.007 0.000 2.189 235 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.267 235 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.267 235 G C 0.188 175.096 174.900 0.015 0.000 0.975 235 G CA 0.466 45.567 45.100 0.002 0.000 0.644 235 G HN 0.414 nan 8.290 nan 0.000 0.537 236 S N -0.051 115.666 115.700 0.028 0.000 2.461 236 S HA 0.478 4.946 4.470 -0.004 0.000 0.322 236 S C 0.245 174.862 174.600 0.028 0.000 1.063 236 S CA -0.169 58.049 58.200 0.030 0.000 1.120 236 S CB 1.440 64.666 63.200 0.043 0.000 0.968 236 S HN 0.760 nan 8.310 nan 0.000 0.467 237 C N 4.538 123.850 119.300 0.020 0.000 2.435 237 C HA 0.629 5.087 4.460 -0.004 0.000 0.375 237 C C 1.174 176.170 174.990 0.010 0.000 1.281 237 C CA -0.294 58.733 59.018 0.016 0.000 1.963 237 C CB -0.321 27.427 27.740 0.014 0.000 2.490 237 C HN 0.888 nan 8.230 nan 0.000 0.557 238 S N 2.924 118.627 115.700 0.006 0.000 2.655 238 S HA 0.325 4.793 4.470 -0.004 0.000 0.265 238 S C 1.234 175.832 174.600 -0.004 0.000 1.240 238 S CA 0.376 58.577 58.200 0.001 0.000 0.986 238 S CB 1.065 64.263 63.200 -0.003 0.000 0.985 238 S HN 0.981 nan 8.310 nan 0.000 0.562 239 T N -0.458 114.093 114.554 -0.005 0.000 3.086 239 T HA 0.300 4.647 4.350 -0.004 0.000 0.250 239 T C 0.740 175.433 174.700 -0.012 0.000 1.074 239 T CA -0.034 62.062 62.100 -0.007 0.000 0.988 239 T CB -0.430 68.435 68.868 -0.005 0.000 0.988 239 T HN 0.625 nan 8.240 nan 0.000 0.530 240 N N 0.751 119.441 118.700 -0.016 0.000 2.143 240 N HA 0.084 4.822 4.740 -0.004 0.000 0.222 240 N C -1.044 174.445 175.510 -0.036 0.000 1.264 240 N CA -0.146 52.891 53.050 -0.022 0.000 0.897 240 N CB 0.619 39.095 38.487 -0.019 0.000 1.092 240 N HN 0.303 nan 8.380 nan 0.000 0.516 241 D N 1.813 122.189 120.400 -0.041 0.000 2.450 241 D HA 0.119 4.757 4.640 -0.004 0.000 0.247 241 D C -0.142 176.111 176.300 -0.078 0.000 1.162 241 D CA 1.229 55.188 54.000 -0.067 0.000 0.879 241 D CB 0.798 41.561 40.800 -0.062 0.000 1.163 241 D HN -0.058 nan 8.370 nan 0.000 0.472 242 T N 1.156 115.644 114.554 -0.109 0.000 3.032 242 T HA 0.446 4.793 4.350 -0.004 0.000 0.312 242 T C -0.698 173.910 174.700 -0.153 0.000 1.078 242 T CA -0.666 61.374 62.100 -0.101 0.000 1.028 242 T CB 1.548 70.375 68.868 -0.068 0.000 1.091 242 T HN -0.018 nan 8.240 nan 0.000 0.457 243 V N 4.181 124.012 119.914 -0.139 0.000 2.531 243 V HA 0.604 4.722 4.120 -0.004 0.000 0.301 243 V C -0.686 175.372 176.094 -0.060 0.000 1.034 243 V CA -0.805 61.409 62.300 -0.143 0.000 0.865 243 V CB 1.610 33.323 31.823 -0.183 0.000 0.995 243 V HN 0.718 nan 8.190 nan 0.000 0.424 244 L N 5.253 126.452 121.223 -0.040 0.000 2.365 244 L HA 0.671 5.009 4.340 -0.004 0.000 0.273 244 L C -1.043 175.829 176.870 0.003 0.000 1.000 244 L CA -0.762 54.069 54.840 -0.015 0.000 0.819 244 L CB 2.097 44.146 42.059 -0.017 0.000 1.284 244 L HN 0.474 nan 8.230 nan 0.000 0.418 245 L N 4.163 125.392 121.223 0.010 0.000 2.372 245 L HA 0.622 4.960 4.340 -0.004 0.000 0.273 245 L C -1.371 175.507 176.870 0.012 0.000 0.989 245 L CA -0.182 54.669 54.840 0.018 0.000 0.841 245 L CB 1.394 43.469 42.059 0.026 0.000 1.225 245 L HN 0.358 nan 8.230 nan 0.000 0.414 246 L N 3.563 124.793 121.223 0.012 0.000 2.334 246 L HA 0.734 5.071 4.340 -0.004 0.000 0.273 246 L C 0.096 176.972 176.870 0.010 0.000 1.013 246 L CA -0.135 54.711 54.840 0.009 0.000 0.816 246 L CB 2.003 44.066 42.059 0.006 0.000 1.278 246 L HN 0.639 nan 8.230 nan 0.000 0.431 247 S N -0.576 115.129 115.700 0.008 0.000 2.605 247 S HA 0.389 4.857 4.470 -0.004 0.000 0.308 247 S C 0.638 175.241 174.600 0.006 0.000 1.113 247 S CA -0.066 58.139 58.200 0.008 0.000 1.049 247 S CB 1.128 64.332 63.200 0.008 0.000 1.001 247 S HN 0.709 nan 8.310 nan 0.000 0.480 248 S N 3.483 119.187 115.700 0.006 0.000 2.501 248 S HA 0.249 4.717 4.470 -0.004 0.000 0.220 248 S C 1.676 176.279 174.600 0.005 0.000 0.997 248 S CA 0.649 58.852 58.200 0.005 0.000 0.919 248 S CB -0.493 62.710 63.200 0.005 0.000 0.778 248 S HN 1.987 nan 8.310 nan 0.000 0.523 249 G N 1.314 110.117 108.800 0.005 0.000 2.200 249 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.267 249 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.267 249 G C 0.992 175.895 174.900 0.004 0.000 0.993 249 G CA 0.369 45.472 45.100 0.005 0.000 0.701 249 G HN 1.284 nan 8.290 nan 0.000 0.524 250 A N 0.251 123.074 122.820 0.004 0.000 2.125 250 A HA 0.252 4.570 4.320 -0.004 0.000 0.219 250 A C 2.562 180.149 177.584 0.004 0.000 1.156 250 A CA 2.398 54.437 52.037 0.004 0.000 0.671 250 A CB -0.477 18.525 19.000 0.004 0.000 0.794 250 A HN 1.693 nan 8.150 nan 0.000 0.459 251 S N -1.109 114.594 115.700 0.004 0.000 2.470 251 S HA -0.039 4.429 4.470 -0.004 0.000 0.225 251 S C 0.734 175.336 174.600 0.003 0.000 1.006 251 S CA 0.930 59.133 58.200 0.004 0.000 0.934 251 S CB -0.351 62.852 63.200 0.004 0.000 0.778 251 S HN 0.608 nan 8.310 nan 0.000 0.517 252 E N -0.191 120.011 120.200 0.004 0.000 3.170 252 E HA -0.177 4.170 4.350 -0.004 0.000 0.284 252 E C -0.878 175.724 176.600 0.003 0.000 0.967 252 E CA 0.832 57.234 56.400 0.003 0.000 0.919 252 E CB -1.822 27.879 29.700 0.003 0.000 1.469 252 E HN 0.666 nan 8.360 nan 0.000 0.444 253 I N 1.758 122.330 120.570 0.003 0.000 2.330 253 I HA 0.246 4.413 4.170 -0.004 0.000 0.289 253 I C -2.157 173.962 176.117 0.004 0.000 1.001 253 I CA -2.103 59.199 61.300 0.003 0.000 1.193 253 I CB 0.973 38.975 38.000 0.003 0.000 1.345 253 I HN -0.233 nan 8.210 nan 0.000 0.461 254 P HA 0.321 nan 4.420 nan 0.000 0.288 254 P C -2.523 174.779 177.300 0.004 0.000 1.363 254 P CA -1.569 61.534 63.100 0.004 0.000 0.837 254 P CB 0.177 31.879 31.700 0.003 0.000 0.981 255 P HA 0.295 nan 4.420 nan 0.000 0.276 255 P C -0.248 177.054 177.300 0.003 0.000 1.252 255 P CA -0.598 62.504 63.100 0.004 0.000 0.802 255 P CB 0.588 32.291 31.700 0.004 0.000 1.035 256 A N 1.070 123.891 122.820 0.003 0.000 2.498 256 A HA 0.024 4.342 4.320 -0.004 0.000 0.239 256 A C 1.462 179.048 177.584 0.003 0.000 1.068 256 A CA -0.001 52.037 52.037 0.003 0.000 0.766 256 A CB -0.137 18.864 19.000 0.002 0.000 1.003 256 A HN 0.603 nan 8.150 nan 0.000 0.497 257 Q N 2.321 122.123 119.800 0.003 0.000 2.170 257 Q HA -0.137 4.201 4.340 -0.004 0.000 0.203 257 Q C 1.944 177.947 176.000 0.004 0.000 0.976 257 Q CA 2.635 58.440 55.803 0.004 0.000 0.858 257 Q CB -0.390 28.351 28.738 0.004 0.000 0.907 257 Q HN 0.917 nan 8.270 nan 0.000 0.433 258 A N 0.254 123.075 122.820 0.002 0.000 1.972 258 A HA -0.173 4.145 4.320 -0.004 0.000 0.219 258 A C 1.603 179.188 177.584 0.001 0.000 1.169 258 A CA 1.728 53.766 52.037 0.001 0.000 0.635 258 A CB -0.482 18.518 19.000 0.000 0.000 0.810 258 A HN 0.457 nan 8.150 nan 0.000 0.446 259 D N -0.660 119.740 120.400 0.002 0.000 2.194 259 D HA -0.046 4.592 4.640 -0.004 0.000 0.204 259 D C 1.808 178.110 176.300 0.003 0.000 0.964 259 D CA 0.763 54.764 54.000 0.001 0.000 0.846 259 D CB -0.284 40.517 40.800 0.002 0.000 0.962 259 D HN 0.367 nan 8.370 nan 0.000 0.490 260 L N 1.391 122.617 121.223 0.004 0.000 2.005 260 L HA -0.140 4.198 4.340 -0.004 0.000 0.207 260 L C 1.401 178.275 176.870 0.008 0.000 1.072 260 L CA 1.836 56.680 54.840 0.007 0.000 0.744 260 L CB -0.518 41.545 42.059 0.008 0.000 0.895 260 L HN -0.209 nan 8.230 nan 0.000 0.433 261 D N -0.341 120.062 120.400 0.006 0.000 2.126 261 D HA -0.282 4.356 4.640 -0.004 0.000 0.190 261 D C 2.052 178.354 176.300 0.003 0.000 1.001 261 D CA 1.751 55.755 54.000 0.006 0.000 0.841 261 D CB -0.142 40.660 40.800 0.004 0.000 0.949 261 D HN 0.563 nan 8.370 nan 0.000 0.446 262 E N 0.774 120.974 120.200 -0.000 0.000 2.051 262 E HA -0.146 4.202 4.350 -0.004 0.000 0.192 262 E C 1.912 178.510 176.600 -0.004 0.000 0.991 262 E CA 1.743 58.140 56.400 -0.004 0.000 0.799 262 E CB -0.357 29.341 29.700 -0.004 0.000 0.748 262 E HN 0.172 nan 8.360 nan 0.000 0.449 263 A N 0.300 123.120 122.820 0.000 0.000 1.908 263 A HA -0.156 4.161 4.320 -0.004 0.000 0.218 263 A C 2.536 180.123 177.584 0.005 0.000 1.181 263 A CA 1.789 53.827 52.037 0.002 0.000 0.627 263 A CB -0.859 18.144 19.000 0.005 0.000 0.818 263 A HN 0.236 nan 8.150 nan 0.000 0.445 264 V N -0.316 119.603 119.914 0.009 0.000 2.427 264 V HA -0.202 3.916 4.120 -0.004 0.000 0.248 264 V C 2.490 178.588 176.094 0.007 0.000 1.051 264 V CA 1.839 64.150 62.300 0.019 0.000 1.048 264 V CB -0.706 31.134 31.823 0.028 0.000 0.666 264 V HN 0.628 nan 8.190 nan 0.000 0.456 265 L N 0.263 121.482 121.223 -0.008 0.000 2.056 265 L HA -0.121 4.217 4.340 -0.004 0.000 0.207 265 L C 2.527 179.368 176.870 -0.049 0.000 1.078 265 L CA 1.915 56.736 54.840 -0.032 0.000 0.749 265 L CB -0.607 41.436 42.059 -0.028 0.000 0.901 265 L HN 0.133 nan 8.230 nan 0.000 0.433 266 R N -1.120 119.362 120.500 -0.031 0.000 2.092 266 R HA -0.085 4.252 4.340 -0.004 0.000 0.231 266 R C 2.183 178.464 176.300 -0.032 0.000 1.119 266 R CA 1.366 57.447 56.100 -0.032 0.000 0.970 266 R CB -0.476 29.813 30.300 -0.019 0.000 0.864 266 R HN 0.315 nan 8.270 nan 0.000 0.440 267 V N 0.270 120.174 119.914 -0.016 0.000 2.261 267 V HA -0.324 3.793 4.120 -0.004 0.000 0.246 267 V C 2.414 178.499 176.094 -0.016 0.000 1.047 267 V CA 1.731 64.030 62.300 -0.001 0.000 1.015 267 V CB -0.312 31.525 31.823 0.022 0.000 0.642 267 V HN 0.489 nan 8.190 nan 0.000 0.446 268 C N -0.032 119.242 119.300 -0.043 0.000 2.413 268 C HA -0.179 4.279 4.460 -0.004 0.000 0.276 268 C C 2.606 177.394 174.990 -0.337 0.000 1.248 268 C CA 1.364 60.276 59.018 -0.177 0.000 1.742 268 C CB -1.046 26.561 27.740 -0.221 0.000 2.017 268 C HN 0.755 nan 8.230 nan 0.000 0.481 269 D N 0.489 120.756 120.400 -0.222 0.000 2.097 269 D HA -0.164 4.474 4.640 -0.004 0.000 0.195 269 D C 1.998 178.222 176.300 -0.125 0.000 0.989 269 D CA 1.417 55.303 54.000 -0.189 0.000 0.827 269 D CB -0.351 40.376 40.800 -0.121 0.000 0.966 269 D HN 0.438 nan 8.370 nan 0.000 0.456 270 D N -0.388 119.966 120.400 -0.076 0.000 2.144 270 D HA -0.127 4.510 4.640 -0.004 0.000 0.199 270 D C 2.315 178.601 176.300 -0.024 0.000 0.984 270 D CA 0.562 54.539 54.000 -0.039 0.000 0.834 270 D CB 0.010 40.799 40.800 -0.018 0.000 0.955 270 D HN 0.306 nan 8.370 nan 0.000 0.465 271 L N 0.356 121.568 121.223 -0.019 0.000 2.042 271 L HA -0.225 4.112 4.340 -0.004 0.000 0.210 271 L C 3.028 179.919 176.870 0.035 0.000 1.076 271 L CA 0.898 55.763 54.840 0.042 0.000 0.749 271 L CB -0.502 41.640 42.059 0.138 0.000 0.893 271 L HN 0.223 nan 8.230 nan 0.000 0.432 272 C N -0.275 118.976 119.300 -0.080 0.000 2.413 272 C HA -0.221 4.236 4.460 -0.004 0.000 0.276 272 C C 3.161 178.142 174.990 -0.015 0.000 1.236 272 C CA 0.780 59.759 59.018 -0.067 0.000 1.735 272 C CB -1.093 26.526 27.740 -0.202 0.000 2.031 272 C HN 0.646 nan 8.230 nan 0.000 0.474 273 A N -0.050 122.754 122.820 -0.028 0.000 1.892 273 A HA -0.295 4.023 4.320 -0.004 0.000 0.218 273 A C 2.071 179.663 177.584 0.014 0.000 1.188 273 A CA 2.044 54.077 52.037 -0.007 0.000 0.631 273 A CB -0.717 18.275 19.000 -0.012 0.000 0.822 273 A HN 0.786 nan 8.150 nan 0.000 0.447 274 Q N -0.592 119.221 119.800 0.022 0.000 2.050 274 Q HA -0.117 4.220 4.340 -0.004 0.000 0.202 274 Q C 2.185 178.213 176.000 0.046 0.000 0.980 274 Q CA 1.457 57.281 55.803 0.034 0.000 0.840 274 Q CB -0.367 28.394 28.738 0.038 0.000 0.898 274 Q HN 0.691 nan 8.270 nan 0.000 0.424 275 L N 0.645 121.905 121.223 0.062 0.000 2.012 275 L HA -0.278 4.060 4.340 -0.004 0.000 0.210 275 L C 2.762 179.668 176.870 0.061 0.000 1.073 275 L CA 1.569 56.454 54.840 0.075 0.000 0.748 275 L CB -0.541 41.586 42.059 0.114 0.000 0.891 275 L HN 0.355 nan 8.230 nan 0.000 0.431 276 Q N -0.050 119.779 119.800 0.049 0.000 2.135 276 Q HA -0.240 4.098 4.340 -0.004 0.000 0.204 276 Q C 2.168 178.192 176.000 0.039 0.000 0.981 276 Q CA 1.776 57.602 55.803 0.039 0.000 0.856 276 Q CB -0.072 28.681 28.738 0.026 0.000 0.902 276 Q HN 0.545 nan 8.270 nan 0.000 0.425 277 A N 0.180 123.022 122.820 0.037 0.000 2.066 277 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 277 A C 1.297 178.906 177.584 0.041 0.000 1.157 277 A CA 1.554 53.612 52.037 0.036 0.000 0.670 277 A CB -0.050 18.968 19.000 0.031 0.000 0.804 277 A HN 0.493 nan 8.150 nan 0.000 0.453 278 D N -1.217 119.210 120.400 0.045 0.000 2.501 278 D HA 0.433 5.070 4.640 -0.004 0.000 0.224 278 D C 0.469 176.803 176.300 0.056 0.000 1.202 278 D CA 0.348 54.377 54.000 0.048 0.000 0.829 278 D CB 0.009 40.836 40.800 0.045 0.000 1.023 278 D HN 0.351 nan 8.370 nan 0.000 0.499 279 A N 0.550 123.407 122.820 0.061 0.000 2.483 279 A HA 0.121 4.439 4.320 -0.004 0.000 0.238 279 A C 0.392 178.032 177.584 0.093 0.000 1.070 279 A CA -0.083 52.000 52.037 0.076 0.000 0.770 279 A CB 0.077 19.118 19.000 0.069 0.000 1.008 279 A HN 0.346 nan 8.150 nan 0.000 0.497 280 E N 0.617 120.888 120.200 0.118 0.000 2.729 280 E HA 0.225 4.572 4.350 -0.004 0.000 0.246 280 E C 1.238 177.938 176.600 0.166 0.000 0.984 280 E CA 1.153 57.624 56.400 0.119 0.000 0.951 280 E CB -0.044 29.707 29.700 0.085 0.000 0.914 280 E HN 1.278 nan 8.360 nan 0.000 0.509 281 G N 2.742 111.601 108.800 0.098 0.000 2.225 281 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.267 281 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.267 281 G C 0.243 175.180 174.900 0.061 0.000 1.024 281 G CA 0.310 45.459 45.100 0.081 0.000 0.784 281 G HN 0.526 nan 8.290 nan 0.000 0.507 282 V N 0.925 120.879 119.914 0.066 0.000 2.508 282 V HA 0.609 4.727 4.120 -0.004 0.000 0.281 282 V C 1.502 177.636 176.094 0.068 0.000 1.041 282 V CA 1.537 63.869 62.300 0.054 0.000 1.016 282 V CB 1.293 33.148 31.823 0.053 0.000 0.984 282 V HN 0.940 nan 8.190 nan 0.000 0.478 283 T N 3.290 117.897 114.554 0.088 0.000 2.964 283 T HA 0.353 4.701 4.350 -0.004 0.000 0.249 283 T C 0.401 175.164 174.700 0.106 0.000 1.000 283 T CA -0.245 61.931 62.100 0.128 0.000 0.992 283 T CB 0.315 69.324 68.868 0.236 0.000 1.087 283 T HN 0.501 nan 8.240 nan 0.000 0.489 284 K N 2.058 122.514 120.400 0.094 0.000 2.376 284 K HA 0.483 4.801 4.320 -0.004 0.000 0.257 284 K C -0.902 175.730 176.600 0.054 0.000 0.939 284 K CA -0.436 55.895 56.287 0.074 0.000 0.809 284 K CB 2.330 34.880 32.500 0.082 0.000 1.121 284 K HN 0.245 nan 8.250 nan 0.000 0.425 285 R N 1.603 122.131 120.500 0.047 0.000 2.220 285 R HA 0.289 4.626 4.340 -0.004 0.000 0.340 285 R C -0.261 176.062 176.300 0.038 0.000 1.076 285 R CA -0.475 55.647 56.100 0.037 0.000 0.920 285 R CB 0.495 30.814 30.300 0.032 0.000 1.062 285 R HN 0.185 nan 8.270 nan 0.000 0.469 286 V N 3.101 123.036 119.914 0.034 0.000 2.398 286 V HA 0.258 4.375 4.120 -0.004 0.000 0.286 286 V C 0.225 176.333 176.094 0.022 0.000 1.026 286 V CA -0.545 61.778 62.300 0.038 0.000 0.868 286 V CB 1.865 33.715 31.823 0.045 0.000 0.982 286 V HN 0.677 nan 8.190 nan 0.000 0.443 287 T N 4.543 119.108 114.554 0.018 0.000 2.779 287 T HA 0.535 4.883 4.350 -0.004 0.000 0.280 287 T C -0.341 174.354 174.700 -0.010 0.000 0.987 287 T CA -0.346 61.755 62.100 0.001 0.000 0.966 287 T CB 1.532 70.399 68.868 -0.002 0.000 0.933 287 T HN 0.345 nan 8.240 nan 0.000 0.442 288 V N 4.247 124.150 119.914 -0.018 0.000 2.334 288 V HA 0.408 4.526 4.120 -0.004 0.000 0.281 288 V C 0.190 176.262 176.094 -0.038 0.000 1.016 288 V CA -0.644 61.636 62.300 -0.033 0.000 0.832 288 V CB 1.454 33.262 31.823 -0.026 0.000 0.999 288 V HN 0.954 nan 8.190 nan 0.000 0.439 289 T N 4.813 119.336 114.554 -0.052 0.000 2.770 289 T HA 0.513 4.861 4.350 -0.004 0.000 0.283 289 T C -0.241 174.427 174.700 -0.053 0.000 0.988 289 T CA -0.316 61.755 62.100 -0.047 0.000 0.957 289 T CB 1.516 70.356 68.868 -0.046 0.000 0.930 289 T HN 0.303 nan 8.240 nan 0.000 0.443 290 V N 4.860 124.749 119.914 -0.041 0.000 2.394 290 V HA 0.612 4.729 4.120 -0.004 0.000 0.282 290 V C 0.681 176.755 176.094 -0.034 0.000 1.031 290 V CA -0.641 61.635 62.300 -0.039 0.000 0.881 290 V CB 1.448 33.253 31.823 -0.030 0.000 0.982 290 V HN 1.098 nan 8.190 nan 0.000 0.451 291 T N 0.455 114.987 114.554 -0.037 0.000 2.926 291 T HA 0.701 5.048 4.350 -0.004 0.000 0.289 291 T C 0.780 175.463 174.700 -0.028 0.000 1.054 291 T CA -0.089 61.992 62.100 -0.031 0.000 1.015 291 T CB 1.720 70.567 68.868 -0.035 0.000 1.167 291 T HN 1.721 nan 8.240 nan 0.000 0.526 292 G N -0.140 108.647 108.800 -0.022 0.000 2.176 292 G HA2 0.140 4.098 3.960 -0.004 0.000 0.252 292 G HA3 0.140 4.098 3.960 -0.004 0.000 0.252 292 G C 0.298 175.190 174.900 -0.013 0.000 1.024 292 G CA 0.123 45.213 45.100 -0.018 0.000 0.755 292 G HN 1.378 nan 8.290 nan 0.000 0.507 293 A N -0.741 122.072 122.820 -0.012 0.000 2.257 293 A HA 0.932 5.250 4.320 -0.004 0.000 0.289 293 A C 1.685 179.266 177.584 -0.006 0.000 1.095 293 A CA 0.635 52.667 52.037 -0.009 0.000 0.836 293 A CB 0.591 19.585 19.000 -0.010 0.000 1.111 293 A HN 1.640 nan 8.150 nan 0.000 0.497 294 A N 0.007 122.824 122.820 -0.004 0.000 1.873 294 A HA 0.264 4.581 4.320 -0.004 0.000 0.215 294 A C 1.367 178.949 177.584 -0.003 0.000 1.186 294 A CA 2.212 54.248 52.037 -0.002 0.000 0.616 294 A CB -0.806 18.193 19.000 -0.001 0.000 0.823 294 A HN 1.602 nan 8.150 nan 0.000 0.442 295 T N -4.907 109.645 114.554 -0.003 0.000 2.864 295 T HA 0.485 4.833 4.350 -0.004 0.000 0.289 295 T C 0.439 175.136 174.700 -0.005 0.000 1.082 295 T CA 0.108 62.206 62.100 -0.003 0.000 1.009 295 T CB 1.760 70.627 68.868 -0.002 0.000 1.234 295 T HN 0.235 nan 8.240 nan 0.000 0.526 296 E N -0.009 120.189 120.200 -0.005 0.000 2.110 296 E HA -0.201 4.147 4.350 -0.004 0.000 0.193 296 E C 1.338 177.935 176.600 -0.005 0.000 0.988 296 E CA 1.578 57.974 56.400 -0.006 0.000 0.804 296 E CB -0.140 29.557 29.700 -0.006 0.000 0.745 296 E HN 0.753 nan 8.360 nan 0.000 0.458 297 D N 0.348 120.746 120.400 -0.003 0.000 2.117 297 D HA -0.167 4.471 4.640 -0.004 0.000 0.198 297 D C 1.371 177.670 176.300 -0.002 0.000 0.982 297 D CA 1.421 55.421 54.000 -0.001 0.000 0.828 297 D CB -0.129 40.672 40.800 0.000 0.000 0.967 297 D HN 0.138 nan 8.370 nan 0.000 0.464 298 D N -0.302 120.097 120.400 -0.002 0.000 2.149 298 D HA -0.120 4.518 4.640 -0.004 0.000 0.198 298 D C 1.941 178.238 176.300 -0.005 0.000 0.990 298 D CA 1.471 55.470 54.000 -0.003 0.000 0.839 298 D CB -0.483 40.315 40.800 -0.002 0.000 0.948 298 D HN 0.321 nan 8.370 nan 0.000 0.460 299 A N 0.282 123.098 122.820 -0.007 0.000 1.898 299 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 299 A C 2.075 179.652 177.584 -0.011 0.000 1.181 299 A CA 0.877 52.908 52.037 -0.011 0.000 0.620 299 A CB -0.669 18.323 19.000 -0.013 0.000 0.819 299 A HN 0.237 nan 8.150 nan 0.000 0.442 300 L N -0.026 121.192 121.223 -0.008 0.000 2.017 300 L HA -0.095 4.242 4.340 -0.004 0.000 0.208 300 L C 2.426 179.293 176.870 -0.004 0.000 1.073 300 L CA 1.839 56.675 54.840 -0.006 0.000 0.745 300 L CB -0.650 41.407 42.059 -0.003 0.000 0.894 300 L HN 0.158 nan 8.230 nan 0.000 0.432 301 V N -0.044 119.869 119.914 -0.003 0.000 2.343 301 V HA -0.293 3.825 4.120 -0.004 0.000 0.247 301 V C 2.765 178.857 176.094 -0.002 0.000 1.051 301 V CA 1.620 63.919 62.300 -0.001 0.000 1.036 301 V CB -1.261 30.562 31.823 0.000 0.000 0.654 301 V HN 0.602 nan 8.190 nan 0.000 0.451 302 A N -0.125 122.692 122.820 -0.004 0.000 1.873 302 A HA -0.067 4.250 4.320 -0.004 0.000 0.215 302 A C 2.411 179.990 177.584 -0.009 0.000 1.186 302 A CA 1.949 53.983 52.037 -0.006 0.000 0.616 302 A CB -0.766 18.229 19.000 -0.007 0.000 0.823 302 A HN 0.560 nan 8.150 nan 0.000 0.442 303 A N -0.526 122.287 122.820 -0.012 0.000 1.930 303 A HA -0.133 4.184 4.320 -0.004 0.000 0.217 303 A C 2.245 179.822 177.584 -0.010 0.000 1.175 303 A CA 1.628 53.656 52.037 -0.015 0.000 0.627 303 A CB -0.464 18.526 19.000 -0.018 0.000 0.815 303 A HN 0.540 nan 8.150 nan 0.000 0.443 304 R N -0.850 119.646 120.500 -0.006 0.000 2.066 304 R HA -0.196 4.141 4.340 -0.004 0.000 0.232 304 R C 2.406 178.704 176.300 -0.004 0.000 1.131 304 R CA 1.823 57.921 56.100 -0.004 0.000 0.955 304 R CB -0.272 30.028 30.300 -0.000 0.000 0.851 304 R HN 0.557 nan 8.270 nan 0.000 0.432 305 Q N 0.766 120.564 119.800 -0.003 0.000 2.077 305 Q HA -0.173 4.165 4.340 -0.004 0.000 0.206 305 Q C 1.890 177.889 176.000 -0.002 0.000 0.989 305 Q CA 2.116 57.918 55.803 -0.002 0.000 0.853 305 Q CB -0.225 28.513 28.738 0.000 0.000 0.907 305 Q HN 0.457 nan 8.270 nan 0.000 0.418 306 I N -0.162 120.407 120.570 -0.002 0.000 2.142 306 I HA -0.286 3.881 4.170 -0.004 0.000 0.240 306 I C 2.221 178.338 176.117 0.000 0.000 1.078 306 I CA 1.164 62.464 61.300 0.000 0.000 1.343 306 I CB -0.490 37.506 38.000 -0.007 0.000 1.046 306 I HN 0.306 nan 8.210 nan 0.000 0.405 307 A N 0.360 123.177 122.820 -0.005 0.000 1.969 307 A HA -0.151 4.166 4.320 -0.004 0.000 0.218 307 A C 2.336 179.909 177.584 -0.018 0.000 1.169 307 A CA 1.348 53.380 52.037 -0.008 0.000 0.635 307 A CB -0.479 18.516 19.000 -0.009 0.000 0.810 307 A HN 0.337 nan 8.150 nan 0.000 0.445 308 R N -0.483 120.007 120.500 -0.017 0.000 2.276 308 R HA 0.018 4.355 4.340 -0.004 0.000 0.196 308 R C -0.211 176.073 176.300 -0.027 0.000 0.961 308 R CA 0.330 56.415 56.100 -0.025 0.000 1.024 308 R CB -0.120 30.171 30.300 -0.016 0.000 0.940 308 R HN 0.588 nan 8.270 nan 0.000 0.480 309 D N -0.157 120.233 120.400 -0.016 0.000 2.383 309 D HA 0.015 4.653 4.640 -0.004 0.000 0.252 309 D C 0.540 176.828 176.300 -0.019 0.000 1.166 309 D CA 0.153 54.146 54.000 -0.012 0.000 0.879 309 D CB 1.195 41.995 40.800 -0.001 0.000 1.164 309 D HN -0.167 nan 8.370 nan 0.000 0.462 310 S N 2.651 118.337 115.700 -0.023 0.000 2.382 310 S HA -0.125 4.342 4.470 -0.004 0.000 0.228 310 S C 1.798 176.388 174.600 -0.016 0.000 1.027 310 S CA 0.713 58.895 58.200 -0.029 0.000 0.991 310 S CB -0.137 63.049 63.200 -0.024 0.000 0.823 310 S HN 0.546 nan 8.310 nan 0.000 0.469 311 L N 0.630 121.848 121.223 -0.007 0.000 2.179 311 L HA 0.011 4.348 4.340 -0.004 0.000 0.208 311 L C 2.238 179.114 176.870 0.011 0.000 1.096 311 L CA 0.483 55.321 54.840 -0.002 0.000 0.779 311 L CB -0.506 41.548 42.059 -0.008 0.000 0.922 311 L HN 0.164 nan 8.230 nan 0.000 0.443 312 V N 0.118 120.044 119.914 0.020 0.000 2.343 312 V HA -0.279 3.839 4.120 -0.004 0.000 0.247 312 V C 2.453 178.576 176.094 0.048 0.000 1.051 312 V CA 1.772 64.101 62.300 0.048 0.000 1.036 312 V CB -0.489 31.366 31.823 0.054 0.000 0.654 312 V HN 0.411 nan 8.190 nan 0.000 0.451 313 K N 0.445 120.856 120.400 0.018 0.000 2.057 313 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 313 K C 2.267 178.890 176.600 0.040 0.000 1.049 313 K CA 1.952 58.243 56.287 0.007 0.000 0.931 313 K CB -0.545 31.922 32.500 -0.056 0.000 0.714 313 K HN 0.716 nan 8.250 nan 0.000 0.440 314 T N -0.674 113.901 114.554 0.034 0.000 2.821 314 T HA -0.021 4.326 4.350 -0.004 0.000 0.267 314 T C 2.173 176.922 174.700 0.082 0.000 1.046 314 T CA 0.919 63.069 62.100 0.083 0.000 1.139 314 T CB -0.296 68.600 68.868 0.047 0.000 0.871 314 T HN 0.154 nan 8.240 nan 0.000 0.454 315 A N 1.928 124.769 122.820 0.035 0.000 1.883 315 A HA 0.090 4.407 4.320 -0.004 0.000 0.217 315 A C 2.457 180.038 177.584 -0.006 0.000 1.186 315 A CA 1.550 53.586 52.037 -0.002 0.000 0.624 315 A CB -1.017 17.980 19.000 -0.006 0.000 0.822 315 A HN 0.545 nan 8.150 nan 0.000 0.444 316 L N -1.983 119.267 121.223 0.044 0.000 2.046 316 L HA -0.152 4.185 4.340 -0.004 0.000 0.208 316 L C 2.477 179.395 176.870 0.081 0.000 1.077 316 L CA 1.454 56.327 54.840 0.055 0.000 0.747 316 L CB -0.585 41.530 42.059 0.094 0.000 0.896 316 L HN 0.502 nan 8.230 nan 0.000 0.432 317 F N 1.281 121.207 119.950 -0.040 0.000 2.161 317 F HA -0.157 4.368 4.527 -0.003 0.000 0.300 317 F C 2.048 177.822 175.800 -0.043 0.000 1.089 317 F CA 1.491 59.463 58.000 -0.047 0.000 1.282 317 F CB -0.726 38.227 39.000 -0.078 0.000 1.010 317 F HN -0.033 nan 8.300 nan 0.000 0.485 318 G N -1.259 107.371 108.800 -0.282 0.000 2.920 318 G HA2 0.085 4.043 3.960 -0.004 0.000 0.208 318 G HA3 0.085 4.043 3.960 -0.004 0.000 0.208 318 G C 0.719 175.483 174.900 -0.227 0.000 1.159 318 G CA 0.544 45.426 45.100 -0.362 0.000 0.784 318 G HN 0.319 nan 8.290 nan 0.000 0.535 319 S N -0.395 115.209 115.700 -0.160 0.000 3.698 319 S HA -0.182 4.285 4.470 -0.004 0.000 0.338 319 S C -0.211 174.297 174.600 -0.154 0.000 1.089 319 S CA 0.891 59.015 58.200 -0.128 0.000 0.991 319 S CB -1.218 61.912 63.200 -0.116 0.000 0.909 319 S HN 0.629 nan 8.310 nan 0.000 0.485 320 D N 1.848 122.150 120.400 -0.162 0.000 2.373 320 D HA 0.386 5.024 4.640 -0.004 0.000 0.227 320 D C -2.060 174.059 176.300 -0.302 0.000 1.091 320 D CA -1.991 51.898 54.000 -0.184 0.000 0.840 320 D CB 1.018 41.740 40.800 -0.131 0.000 1.060 320 D HN 0.026 nan 8.370 nan 0.000 0.502 321 P HA 0.078 nan 4.420 nan 0.000 0.230 321 P C -0.377 176.699 177.300 -0.373 0.000 1.791 321 P CA -0.361 62.212 63.100 -0.878 0.000 1.020 321 P CB -0.282 31.002 31.700 -0.695 0.000 1.977 322 N N 2.442 121.036 118.700 -0.175 0.000 2.663 322 N HA -0.005 4.733 4.740 -0.004 0.000 0.250 322 N C 1.285 176.879 175.510 0.141 0.000 1.129 322 N CA -0.524 52.498 53.050 -0.048 0.000 0.995 322 N CB 0.119 38.556 38.487 -0.082 0.000 1.324 322 N HN 0.376 nan 8.380 nan 0.000 0.512 323 W N 2.735 124.172 121.300 0.227 0.000 2.425 323 W HA 0.074 4.731 4.660 -0.004 0.000 0.277 323 W C 1.137 177.725 176.519 0.115 0.000 1.231 323 W CA 0.523 58.017 57.345 0.248 0.000 1.248 323 W CB -1.141 28.454 29.460 0.226 0.000 1.117 323 W HN 0.322 nan 8.180 nan 0.000 0.568 324 G N 1.925 110.375 108.800 -0.583 0.000 2.476 324 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.218 324 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.218 324 G C 1.824 176.636 174.900 -0.147 0.000 1.164 324 G CA 1.475 46.276 45.100 -0.500 0.000 0.768 324 G HN 0.248 nan 8.290 nan 0.000 0.560 325 R N -0.429 120.015 120.500 -0.093 0.000 2.096 325 R HA -0.019 4.319 4.340 -0.004 0.000 0.235 325 R C 2.692 179.012 176.300 0.032 0.000 1.127 325 R CA 1.108 57.195 56.100 -0.021 0.000 0.968 325 R CB -0.395 29.901 30.300 -0.005 0.000 0.861 325 R HN 0.325 nan 8.270 nan 0.000 0.440 326 V N 0.832 120.798 119.914 0.088 0.000 2.358 326 V HA -0.211 3.907 4.120 -0.004 0.000 0.246 326 V C 2.056 178.196 176.094 0.077 0.000 1.047 326 V CA 1.377 63.731 62.300 0.090 0.000 1.035 326 V CB -0.343 31.548 31.823 0.113 0.000 0.658 326 V HN 0.180 nan 8.190 nan 0.000 0.452 327 L N 0.393 121.684 121.223 0.113 0.000 2.056 327 L HA -0.065 4.272 4.340 -0.004 0.000 0.207 327 L C 2.620 179.523 176.870 0.055 0.000 1.078 327 L CA 2.162 57.067 54.840 0.108 0.000 0.749 327 L CB -1.242 40.928 42.059 0.186 0.000 0.901 327 L HN 0.274 nan 8.230 nan 0.000 0.433 328 A N -0.599 122.238 122.820 0.028 0.000 1.873 328 A HA -0.253 4.065 4.320 -0.004 0.000 0.218 328 A C 2.485 180.077 177.584 0.014 0.000 1.193 328 A CA 2.322 54.365 52.037 0.010 0.000 0.629 328 A CB -1.137 17.857 19.000 -0.011 0.000 0.826 328 A HN 0.425 nan 8.150 nan 0.000 0.447 329 A N -0.952 121.878 122.820 0.016 0.000 1.845 329 A HA -0.054 4.263 4.320 -0.004 0.000 0.215 329 A C 2.347 179.939 177.584 0.013 0.000 1.195 329 A CA 1.920 53.964 52.037 0.012 0.000 0.616 329 A CB -1.293 17.715 19.000 0.013 0.000 0.832 329 A HN 0.892 nan 8.150 nan 0.000 0.443 330 V N 0.389 120.314 119.914 0.018 0.000 2.469 330 V HA -0.154 3.964 4.120 -0.004 0.000 0.251 330 V C 2.388 178.492 176.094 0.016 0.000 1.064 330 V CA 2.400 64.709 62.300 0.015 0.000 1.066 330 V CB -0.976 30.856 31.823 0.016 0.000 0.667 330 V HN 0.597 nan 8.190 nan 0.000 0.461 331 G N -0.772 108.040 108.800 0.021 0.000 2.479 331 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.220 331 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.220 331 G C 1.325 176.232 174.900 0.013 0.000 1.115 331 G CA 0.926 46.038 45.100 0.019 0.000 0.757 331 G HN 0.459 nan 8.290 nan 0.000 0.560 332 M N 0.692 120.299 119.600 0.010 0.000 2.502 332 M HA 0.361 4.839 4.480 -0.004 0.000 0.243 332 M C 1.394 177.698 176.300 0.006 0.000 1.130 332 M CA -0.883 54.421 55.300 0.007 0.000 1.055 332 M CB -0.341 32.262 32.600 0.005 0.000 1.457 332 M HN 0.159 nan 8.290 nan 0.000 0.488 333 A N 2.998 125.821 122.820 0.006 0.000 2.477 333 A HA 0.351 4.669 4.320 -0.004 0.000 0.246 333 A C -1.763 175.824 177.584 0.004 0.000 1.078 333 A CA -0.828 51.212 52.037 0.004 0.000 0.770 333 A CB -0.559 18.443 19.000 0.003 0.000 1.011 333 A HN 0.152 nan 8.150 nan 0.000 0.494 334 P HA 0.272 nan 4.420 nan 0.000 0.237 334 P C -0.710 176.592 177.300 0.003 0.000 1.788 334 P CA 0.466 63.568 63.100 0.004 0.000 1.061 334 P CB -0.927 30.775 31.700 0.003 0.000 1.967 335 I N -3.390 117.183 120.570 0.004 0.000 3.095 335 I HA 0.476 4.643 4.170 -0.004 0.000 0.310 335 I C -0.539 175.580 176.117 0.004 0.000 1.196 335 I CA -1.226 60.076 61.300 0.003 0.000 0.985 335 I CB 1.936 39.937 38.000 0.002 0.000 1.250 335 I HN -0.358 nan 8.210 nan 0.000 0.446 336 T N 4.104 118.660 114.554 0.003 0.000 2.829 336 T HA 0.414 4.762 4.350 -0.004 0.000 0.293 336 T C -0.495 174.208 174.700 0.005 0.000 0.970 336 T CA 0.431 62.533 62.100 0.004 0.000 1.168 336 T CB -0.005 68.865 68.868 0.003 0.000 0.911 336 T HN 0.421 nan 8.240 nan 0.000 0.535 337 L N 3.729 124.957 121.223 0.008 0.000 2.493 337 L HA 0.490 4.828 4.340 -0.004 0.000 0.265 337 L C -1.482 175.396 176.870 0.013 0.000 0.954 337 L CA -0.628 54.218 54.840 0.010 0.000 0.844 337 L CB 2.443 44.509 42.059 0.012 0.000 1.302 337 L HN 0.482 nan 8.230 nan 0.000 0.405 338 D N 5.786 126.195 120.400 0.015 0.000 2.414 338 D HA 0.463 5.101 4.640 -0.004 0.000 0.232 338 D C -1.870 174.446 176.300 0.027 0.000 1.070 338 D CA -2.085 51.927 54.000 0.020 0.000 0.839 338 D CB 2.149 42.960 40.800 0.019 0.000 1.079 338 D HN 0.312 nan 8.370 nan 0.000 0.521 339 P HA -0.084 nan 4.420 nan 0.000 0.222 339 P C 0.372 177.703 177.300 0.051 0.000 1.147 339 P CA 0.682 63.807 63.100 0.043 0.000 0.790 339 P CB 0.583 32.309 31.700 0.044 0.000 0.780 340 D N -0.511 119.916 120.400 0.046 0.000 2.347 340 D HA 0.026 4.664 4.640 -0.004 0.000 0.213 340 D C 1.763 178.111 176.300 0.080 0.000 0.985 340 D CA 0.480 54.514 54.000 0.056 0.000 0.879 340 D CB 0.105 40.927 40.800 0.037 0.000 0.919 340 D HN 0.280 nan 8.370 nan 0.000 0.526 341 R N -0.257 120.281 120.500 0.063 0.000 2.404 341 R HA 0.280 4.617 4.340 -0.004 0.000 0.237 341 R C 0.587 176.903 176.300 0.027 0.000 0.907 341 R CA -0.165 55.979 56.100 0.073 0.000 1.063 341 R CB 1.076 31.407 30.300 0.051 0.000 1.134 341 R HN 0.072 nan 8.270 nan 0.000 0.529 342 I N 2.114 122.692 120.570 0.013 0.000 2.556 342 I HA -0.013 4.155 4.170 -0.004 0.000 0.284 342 I C 0.656 176.732 176.117 -0.069 0.000 1.114 342 I CA 0.141 61.431 61.300 -0.017 0.000 1.418 342 I CB 0.959 38.965 38.000 0.009 0.000 1.394 342 I HN 0.032 nan 8.210 nan 0.000 0.552 343 S N 5.590 121.229 115.700 -0.102 0.000 2.600 343 S HA 0.844 5.311 4.470 -0.004 0.000 0.300 343 S C -0.797 173.720 174.600 -0.137 0.000 1.087 343 S CA -0.706 57.399 58.200 -0.159 0.000 0.965 343 S CB 2.248 65.330 63.200 -0.197 0.000 1.089 343 S HN 0.332 nan 8.310 nan 0.000 0.496 344 V N 1.647 121.459 119.914 -0.170 0.000 2.686 344 V HA 0.693 4.810 4.120 -0.004 0.000 0.306 344 V C -0.681 175.296 176.094 -0.196 0.000 1.065 344 V CA -0.565 61.630 62.300 -0.175 0.000 0.894 344 V CB 2.081 33.837 31.823 -0.110 0.000 1.004 344 V HN 1.035 nan 8.190 nan 0.000 0.424 345 S N 3.760 119.317 115.700 -0.238 0.000 2.538 345 S HA 0.778 5.245 4.470 -0.004 0.000 0.288 345 S C -1.112 173.325 174.600 -0.273 0.000 1.108 345 S CA -0.417 57.682 58.200 -0.168 0.000 0.971 345 S CB 1.435 64.573 63.200 -0.103 0.000 1.041 345 S HN 0.450 nan 8.310 nan 0.000 0.483 346 F N 2.428 122.378 119.950 0.000 0.000 2.427 346 F HA 0.409 4.934 4.527 -0.004 0.000 0.346 346 F C 0.816 176.617 175.800 0.002 0.000 1.120 346 F CA -0.742 57.265 58.000 0.011 0.000 1.033 346 F CB 0.778 39.795 39.000 0.028 0.000 1.126 346 F HN 0.506 nan 8.300 nan 0.000 0.462 347 N N 2.447 121.242 118.700 0.158 0.000 2.716 347 N HA -0.213 4.525 4.740 -0.004 0.000 0.250 347 N C 0.994 176.537 175.510 0.056 0.000 1.033 347 N CA 1.377 54.483 53.050 0.092 0.000 0.727 347 N CB -1.147 37.398 38.487 0.097 0.000 0.950 347 N HN 1.102 nan 8.380 nan 0.000 0.541 348 G N -2.787 106.031 108.800 0.031 0.000 2.179 348 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.260 348 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.260 348 G C 0.136 175.042 174.900 0.010 0.000 0.977 348 G CA 0.619 45.724 45.100 0.009 0.000 0.641 348 G HN 1.235 nan 8.290 nan 0.000 0.533 349 A N 0.148 122.990 122.820 0.037 0.000 2.256 349 A HA 0.884 5.201 4.320 -0.004 0.000 0.317 349 A C 0.583 178.181 177.584 0.023 0.000 1.318 349 A CA 0.719 52.776 52.037 0.033 0.000 0.894 349 A CB 0.869 19.903 19.000 0.057 0.000 1.165 349 A HN 2.007 nan 8.150 nan 0.000 0.525 350 A N 2.655 125.458 122.820 -0.028 0.000 2.473 350 A HA 0.407 4.724 4.320 -0.004 0.000 0.282 350 A C 1.089 178.616 177.584 -0.096 0.000 1.163 350 A CA 0.340 52.329 52.037 -0.079 0.000 0.827 350 A CB -0.531 18.405 19.000 -0.107 0.000 1.098 350 A HN 1.890 nan 8.150 nan 0.000 0.515 351 V N 0.236 120.087 119.914 -0.106 0.000 3.590 351 V HA 0.251 4.369 4.120 -0.004 0.000 0.265 351 V C 0.690 176.429 176.094 -0.591 0.000 1.239 351 V CA 0.521 62.710 62.300 -0.185 0.000 1.117 351 V CB -0.848 31.011 31.823 0.060 0.000 0.818 351 V HN 1.014 nan 8.190 nan 0.000 0.451 352 C N 0.445 119.411 119.300 -0.556 0.000 2.607 352 C HA 0.800 5.258 4.460 -0.004 0.000 0.350 352 C C -0.902 173.833 174.990 -0.425 0.000 1.101 352 C CA -0.277 58.288 59.018 -0.755 0.000 1.282 352 C CB 0.648 27.805 27.740 -0.971 0.000 1.825 352 C HN 0.472 nan 8.230 nan 0.000 0.460 353 V N 6.743 126.435 119.914 -0.370 0.000 2.789 353 V HA 0.672 4.790 4.120 -0.004 0.000 0.311 353 V C 0.109 176.040 176.094 -0.271 0.000 1.073 353 V CA 0.042 62.125 62.300 -0.362 0.000 0.921 353 V CB 1.620 33.193 31.823 -0.416 0.000 1.009 353 V HN 1.154 nan 8.190 nan 0.000 0.426 354 H N 4.168 123.187 119.070 -0.086 0.000 2.820 354 H HA -0.158 4.396 4.556 -0.004 0.000 0.295 354 H C 1.311 176.614 175.328 -0.041 0.000 1.187 354 H CA 1.142 57.158 56.048 -0.053 0.000 1.144 354 H CB -1.265 28.471 29.762 -0.043 0.000 1.354 354 H HN 1.845 nan 8.280 nan 0.000 0.395 355 G N -1.461 107.348 108.800 0.015 0.000 2.184 355 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.264 355 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.264 355 G C 0.436 175.369 174.900 0.056 0.000 0.975 355 G CA 0.752 45.879 45.100 0.045 0.000 0.642 355 G HN 1.226 nan 8.290 nan 0.000 0.536 356 V N -2.406 117.486 119.914 -0.036 0.000 3.113 356 V HA 0.991 5.108 4.120 -0.004 0.000 0.316 356 V C 0.876 176.778 176.094 -0.319 0.000 1.125 356 V CA -0.339 61.941 62.300 -0.032 0.000 1.026 356 V CB 1.490 33.337 31.823 0.040 0.000 1.080 356 V HN 1.393 nan 8.190 nan 0.000 0.444 357 G N 0.404 109.079 108.800 -0.207 0.000 2.441 357 G HA2 0.563 4.520 3.960 -0.004 0.000 0.243 357 G HA3 0.563 4.520 3.960 -0.004 0.000 0.243 357 G C -0.003 174.756 174.900 -0.235 0.000 1.281 357 G CA 0.144 45.035 45.100 -0.347 0.000 0.854 357 G HN 1.643 nan 8.290 nan 0.000 0.560 358 A N 3.711 126.354 122.820 -0.296 0.000 2.306 358 A HA 0.746 5.063 4.320 -0.004 0.000 0.314 358 A C -2.152 175.385 177.584 -0.079 0.000 1.164 358 A CA -1.490 50.449 52.037 -0.164 0.000 0.822 358 A CB 0.838 19.724 19.000 -0.189 0.000 1.130 358 A HN 0.527 nan 8.150 nan 0.000 0.496 359 P HA 0.244 nan 4.420 nan 0.000 0.258 359 P C 0.940 178.234 177.300 -0.010 0.000 1.187 359 P CA 2.042 65.136 63.100 -0.011 0.000 0.767 359 P CB 0.426 32.121 31.700 -0.008 0.000 0.770 360 G N 2.582 111.387 108.800 0.008 0.000 2.184 360 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.206 360 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.206 360 G C 1.060 175.976 174.900 0.027 0.000 0.995 360 G CA 0.401 45.509 45.100 0.013 0.000 0.651 360 G HN 0.647 nan 8.290 nan 0.000 0.511 361 A N 0.914 123.758 122.820 0.041 0.000 1.837 361 A HA 0.021 4.339 4.320 -0.004 0.000 0.216 361 A C 1.831 179.483 177.584 0.113 0.000 1.210 361 A CA 1.935 54.025 52.037 0.088 0.000 0.632 361 A CB -0.440 18.650 19.000 0.149 0.000 0.843 361 A HN 0.512 nan 8.150 nan 0.000 0.448 362 R N -0.055 120.518 120.500 0.122 0.000 4.160 362 R HA 0.132 4.470 4.340 -0.004 0.000 0.216 362 R C -0.084 176.230 176.300 0.024 0.000 2.009 362 R CA 0.448 56.590 56.100 0.069 0.000 1.664 362 R CB -0.161 30.178 30.300 0.065 0.000 1.216 362 R HN 0.587 nan 8.270 nan 0.000 0.648 363 E N -1.101 119.110 120.200 0.018 0.000 2.633 363 E HA 0.060 4.407 4.350 -0.004 0.000 0.222 363 E C -0.318 176.278 176.600 -0.007 0.000 0.899 363 E CA -0.049 56.353 56.400 0.003 0.000 1.292 363 E CB 0.993 30.699 29.700 0.010 0.000 1.257 363 E HN -0.035 nan 8.360 nan 0.000 0.626 364 V N 2.494 122.403 119.914 -0.007 0.000 2.694 364 V HA -0.019 4.098 4.120 -0.004 0.000 0.306 364 V C 0.123 176.191 176.094 -0.044 0.000 1.054 364 V CA 0.220 62.511 62.300 -0.014 0.000 1.161 364 V CB 0.540 32.360 31.823 -0.004 0.000 0.916 364 V HN 0.147 nan 8.190 nan 0.000 0.490 365 D N 4.572 124.956 120.400 -0.027 0.000 2.359 365 D HA 0.288 4.926 4.640 -0.004 0.000 0.230 365 D C 0.260 176.539 176.300 -0.035 0.000 1.118 365 D CA -0.138 53.842 54.000 -0.034 0.000 0.844 365 D CB 0.848 41.637 40.800 -0.018 0.000 1.059 365 D HN 0.449 nan 8.370 nan 0.000 0.493 366 L N 3.140 124.325 121.223 -0.062 0.000 2.928 366 L HA 0.090 4.428 4.340 -0.004 0.000 0.246 366 L C 1.885 178.733 176.870 -0.037 0.000 1.239 366 L CA -0.160 54.649 54.840 -0.051 0.000 1.035 366 L CB -0.015 41.980 42.059 -0.106 0.000 1.360 366 L HN 0.340 nan 8.230 nan 0.000 0.529 367 S N -2.335 113.346 115.700 -0.032 0.000 2.402 367 S HA -0.077 4.390 4.470 -0.004 0.000 0.229 367 S C 0.745 175.341 174.600 -0.006 0.000 1.021 367 S CA 0.260 58.444 58.200 -0.026 0.000 0.974 367 S CB -0.224 62.961 63.200 -0.026 0.000 0.800 367 S HN 0.324 nan 8.310 nan 0.000 0.484 368 D N 1.639 122.041 120.400 0.003 0.000 2.423 368 D HA 0.476 5.114 4.640 -0.004 0.000 0.238 368 D C 1.204 177.518 176.300 0.024 0.000 1.142 368 D CA 0.628 54.636 54.000 0.014 0.000 0.884 368 D CB 0.955 41.766 40.800 0.017 0.000 1.199 368 D HN 0.274 nan 8.370 nan 0.000 0.438 369 A N 2.788 125.626 122.820 0.029 0.000 2.015 369 A HA -0.094 4.223 4.320 -0.004 0.000 0.219 369 A C 0.668 178.277 177.584 0.042 0.000 1.163 369 A CA 0.955 53.016 52.037 0.039 0.000 0.646 369 A CB 0.004 19.028 19.000 0.040 0.000 0.806 369 A HN 0.495 nan 8.150 nan 0.000 0.448 370 D N -0.242 120.181 120.400 0.037 0.000 2.225 370 D HA 0.520 5.157 4.640 -0.004 0.000 0.248 370 D C -0.835 175.495 176.300 0.050 0.000 1.096 370 D CA 0.345 54.369 54.000 0.039 0.000 0.863 370 D CB 1.320 42.138 40.800 0.030 0.000 1.156 370 D HN 0.215 nan 8.370 nan 0.000 0.450 371 I N 1.699 122.306 120.570 0.062 0.000 2.512 371 I HA 0.095 4.262 4.170 -0.004 0.000 0.287 371 I C -0.782 175.386 176.117 0.086 0.000 1.069 371 I CA -0.772 60.585 61.300 0.094 0.000 1.056 371 I CB 2.369 40.443 38.000 0.124 0.000 1.229 371 I HN 0.175 nan 8.210 nan 0.000 0.429 372 D N 7.291 127.740 120.400 0.083 0.000 2.256 372 D HA 0.526 5.164 4.640 -0.004 0.000 0.240 372 D C -0.873 175.427 176.300 0.000 0.000 1.062 372 D CA -0.195 53.825 54.000 0.034 0.000 0.832 372 D CB 1.283 42.089 40.800 0.010 0.000 1.135 372 D HN 0.309 nan 8.370 nan 0.000 0.484 373 I N 3.364 123.891 120.570 -0.072 0.000 2.321 373 I HA 0.266 4.434 4.170 -0.004 0.000 0.291 373 I C -0.111 175.892 176.117 -0.190 0.000 0.998 373 I CA -0.437 60.708 61.300 -0.258 0.000 1.227 373 I CB 1.837 39.681 38.000 -0.262 0.000 1.368 373 I HN 0.310 nan 8.210 nan 0.000 0.466 374 T N 5.929 120.352 114.554 -0.217 0.000 2.809 374 T HA 0.471 4.819 4.350 -0.004 0.000 0.284 374 T C -0.433 174.173 174.700 -0.157 0.000 0.992 374 T CA -0.411 61.602 62.100 -0.145 0.000 0.957 374 T CB 1.713 70.518 68.868 -0.105 0.000 0.942 374 T HN 0.165 nan 8.240 nan 0.000 0.439 375 V N 3.593 123.438 119.914 -0.116 0.000 2.407 375 V HA 0.391 4.509 4.120 -0.004 0.000 0.291 375 V C -0.412 175.639 176.094 -0.072 0.000 1.018 375 V CA -0.882 61.359 62.300 -0.098 0.000 0.842 375 V CB 1.768 33.543 31.823 -0.080 0.000 0.996 375 V HN 0.877 nan 8.190 nan 0.000 0.426 376 D N 3.343 123.699 120.400 -0.073 0.000 2.233 376 D HA 0.462 5.100 4.640 -0.004 0.000 0.240 376 D C 0.790 177.064 176.300 -0.043 0.000 1.074 376 D CA -0.401 53.566 54.000 -0.057 0.000 0.838 376 D CB 1.593 42.355 40.800 -0.064 0.000 1.124 376 D HN 0.410 nan 8.370 nan 0.000 0.475 377 L N 3.173 124.379 121.223 -0.028 0.000 2.446 377 L HA 0.258 4.596 4.340 -0.004 0.000 0.219 377 L C 1.727 178.592 176.870 -0.008 0.000 1.116 377 L CA 0.325 55.156 54.840 -0.015 0.000 0.844 377 L CB -0.236 41.817 42.059 -0.010 0.000 0.970 377 L HN 0.828 nan 8.230 nan 0.000 0.457 378 G N 1.063 109.857 108.800 -0.011 0.000 2.203 378 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.263 378 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.263 378 G C 0.659 175.561 174.900 0.004 0.000 1.012 378 G CA 0.547 45.647 45.100 -0.001 0.000 0.749 378 G HN 0.407 nan 8.290 nan 0.000 0.512 379 V N -3.872 116.042 119.914 0.001 0.000 3.166 379 V HA 0.779 4.897 4.120 -0.004 0.000 0.332 379 V C 0.925 177.019 176.094 -0.001 0.000 1.434 379 V CA 0.597 62.898 62.300 0.002 0.000 1.121 379 V CB 0.162 31.987 31.823 0.003 0.000 1.062 379 V HN 1.868 nan 8.190 nan 0.000 0.489 380 G N 1.396 110.194 108.800 -0.003 0.000 2.356 380 G HA2 0.386 4.344 3.960 -0.004 0.000 0.281 380 G HA3 0.386 4.344 3.960 -0.004 0.000 0.281 380 G C -1.346 173.550 174.900 -0.007 0.000 1.246 380 G CA 0.221 45.318 45.100 -0.004 0.000 0.889 380 G HN 0.366 nan 8.290 nan 0.000 0.486 381 D N -0.604 119.791 120.400 -0.007 0.000 2.535 381 D HA 0.398 5.036 4.640 -0.004 0.000 0.229 381 D C 1.018 177.312 176.300 -0.010 0.000 1.238 381 D CA 0.381 54.375 54.000 -0.009 0.000 0.824 381 D CB 0.558 41.353 40.800 -0.008 0.000 1.045 381 D HN 0.696 nan 8.370 nan 0.000 0.500 382 G N 0.899 109.694 108.800 -0.009 0.000 2.442 382 G HA2 0.452 4.410 3.960 -0.004 0.000 0.249 382 G HA3 0.452 4.410 3.960 -0.004 0.000 0.249 382 G C -0.274 174.618 174.900 -0.013 0.000 1.263 382 G CA -0.398 44.696 45.100 -0.010 0.000 0.846 382 G HN 0.249 nan 8.290 nan 0.000 0.555 383 Q N -0.067 119.724 119.800 -0.014 0.000 2.462 383 Q HA 0.760 5.098 4.340 -0.004 0.000 0.285 383 Q C -1.175 174.814 176.000 -0.017 0.000 1.035 383 Q CA -1.247 54.546 55.803 -0.018 0.000 0.799 383 Q CB 2.178 30.904 28.738 -0.020 0.000 1.452 383 Q HN 1.168 nan 8.270 nan 0.000 0.404 384 A N 1.074 123.882 122.820 -0.019 0.000 2.601 384 A HA 0.799 5.117 4.320 -0.004 0.000 0.291 384 A C -1.822 175.749 177.584 -0.022 0.000 1.075 384 A CA -0.766 51.260 52.037 -0.019 0.000 0.671 384 A CB 2.145 21.136 19.000 -0.014 0.000 1.277 384 A HN 0.748 nan 8.150 nan 0.000 0.417 385 R N 1.481 121.968 120.500 -0.022 0.000 2.515 385 R HA 0.600 4.938 4.340 -0.004 0.000 0.291 385 R C -1.754 174.534 176.300 -0.021 0.000 1.046 385 R CA -0.571 55.514 56.100 -0.024 0.000 0.914 385 R CB 0.959 31.244 30.300 -0.026 0.000 1.191 385 R HN 0.646 nan 8.270 nan 0.000 0.435 386 I N 4.007 124.567 120.570 -0.018 0.000 2.460 386 I HA 0.409 4.577 4.170 -0.004 0.000 0.298 386 I C 0.251 176.362 176.117 -0.011 0.000 0.989 386 I CA -0.876 60.416 61.300 -0.013 0.000 1.173 386 I CB 1.796 39.791 38.000 -0.009 0.000 1.338 386 I HN 0.578 nan 8.210 nan 0.000 0.456 387 R N 2.874 123.368 120.500 -0.009 0.000 2.221 387 R HA 0.484 4.822 4.340 -0.004 0.000 0.327 387 R C -0.094 176.207 176.300 0.003 0.000 1.033 387 R CA -0.081 56.017 56.100 -0.004 0.000 0.887 387 R CB 1.503 31.800 30.300 -0.006 0.000 1.057 387 R HN 0.665 nan 8.270 nan 0.000 0.455 388 T N 0.617 115.173 114.554 0.003 0.000 2.669 388 T HA 0.590 4.938 4.350 -0.004 0.000 0.283 388 T C -0.810 173.890 174.700 0.001 0.000 1.019 388 T CA -0.439 61.660 62.100 -0.002 0.000 1.039 388 T CB 1.735 70.597 68.868 -0.010 0.000 1.374 388 T HN 0.674 nan 8.240 nan 0.000 0.523 389 T N -0.408 114.136 114.554 -0.017 0.000 2.841 389 T HA 0.602 4.950 4.350 -0.004 0.000 0.296 389 T C -1.171 173.505 174.700 -0.041 0.000 1.166 389 T CA -0.890 61.201 62.100 -0.014 0.000 1.007 389 T CB 1.413 70.273 68.868 -0.014 0.000 1.253 389 T HN 0.737 nan 8.240 nan 0.000 0.511 390 D N 0.464 120.852 120.400 -0.020 0.000 2.383 390 D HA 0.299 4.936 4.640 -0.004 0.000 0.248 390 D C -0.455 175.765 176.300 -0.134 0.000 1.170 390 D CA -0.714 53.275 54.000 -0.019 0.000 0.977 390 D CB 0.877 41.731 40.800 0.090 0.000 1.120 390 D HN 0.459 nan 8.370 nan 0.000 0.481 391 L N 1.368 122.502 121.223 -0.149 0.000 2.272 391 L HA 0.301 4.638 4.340 -0.004 0.000 0.284 391 L C -0.349 176.271 176.870 -0.417 0.000 1.045 391 L CA -0.285 54.390 54.840 -0.275 0.000 0.842 391 L CB 0.072 41.999 42.059 -0.220 0.000 1.224 391 L HN 0.583 nan 8.230 nan 0.000 0.430 392 S N 2.364 117.704 115.700 -0.600 0.000 2.766 392 S HA 0.461 4.929 4.470 -0.004 0.000 0.307 392 S C 1.060 175.191 174.600 -0.783 0.000 1.121 392 S CA -0.583 56.789 58.200 -1.380 0.000 0.980 392 S CB 0.768 63.310 63.200 -1.096 0.000 1.159 392 S HN 0.627 nan 8.310 nan 0.000 0.546 393 H N 0.645 119.297 119.070 -0.696 0.000 2.353 393 H HA -0.007 4.547 4.556 -0.004 0.000 0.300 393 H C 2.448 177.706 175.328 -0.116 0.000 1.090 393 H CA 2.010 57.937 56.048 -0.202 0.000 1.327 393 H CB -0.882 28.866 29.762 -0.024 0.000 1.383 393 H HN 0.784 nan 8.280 nan 0.000 0.508 394 A N 0.627 123.450 122.820 0.005 0.000 1.940 394 A HA -0.240 4.078 4.320 -0.004 0.000 0.219 394 A C 2.335 179.920 177.584 0.001 0.000 1.176 394 A CA 1.606 53.654 52.037 0.019 0.000 0.631 394 A CB -1.067 17.953 19.000 0.032 0.000 0.814 394 A HN 0.504 nan 8.150 nan 0.000 0.446 395 Y N 0.571 120.799 120.300 -0.121 0.000 2.145 395 Y HA -0.190 4.358 4.550 -0.003 0.000 0.286 395 Y C 2.332 178.174 175.900 -0.097 0.000 1.145 395 Y CA 2.049 60.085 58.100 -0.107 0.000 1.148 395 Y CB -0.294 38.087 38.460 -0.131 0.000 0.981 395 Y HN 0.072 nan 8.280 nan 0.000 0.507 396 V N 0.438 120.373 119.914 0.035 0.000 2.295 396 V HA -0.279 3.839 4.120 -0.004 0.000 0.246 396 V C 2.315 178.341 176.094 -0.113 0.000 1.049 396 V CA 2.186 64.471 62.300 -0.024 0.000 1.024 396 V CB -0.798 31.059 31.823 0.057 0.000 0.648 396 V HN 0.360 nan 8.190 nan 0.000 0.447 397 E N 0.753 120.915 120.200 -0.065 0.000 2.049 397 E HA -0.249 4.098 4.350 -0.004 0.000 0.198 397 E C 2.186 178.696 176.600 -0.151 0.000 1.007 397 E CA 1.936 58.297 56.400 -0.067 0.000 0.809 397 E CB -0.334 29.363 29.700 -0.006 0.000 0.749 397 E HN 0.633 nan 8.360 nan 0.000 0.450 398 E N -0.410 119.679 120.200 -0.184 0.000 2.160 398 E HA -0.148 4.199 4.350 -0.004 0.000 0.195 398 E C 1.239 177.482 176.600 -0.596 0.000 0.991 398 E CA 0.942 57.173 56.400 -0.282 0.000 0.810 398 E CB -0.121 29.472 29.700 -0.178 0.000 0.742 398 E HN 0.306 nan 8.360 nan 0.000 0.466 399 N N -0.267 118.123 118.700 -0.517 0.000 2.270 399 N HA 0.001 4.739 4.740 -0.004 0.000 0.198 399 N C 1.087 176.382 175.510 -0.359 0.000 1.117 399 N CA 0.452 53.204 53.050 -0.496 0.000 0.845 399 N CB 0.919 39.077 38.487 -0.550 0.000 0.980 399 N HN 0.084 nan 8.380 nan 0.000 0.486 400 S N -1.470 114.042 115.700 -0.314 0.000 2.663 400 S HA 0.284 4.752 4.470 -0.004 0.000 0.247 400 S C 1.840 176.347 174.600 -0.156 0.000 1.074 400 S CA 0.105 58.190 58.200 -0.191 0.000 0.955 400 S CB 0.256 63.388 63.200 -0.113 0.000 0.901 400 S HN 0.114 nan 8.310 nan 0.000 0.505 401 A N 1.070 123.788 122.820 -0.170 0.000 1.968 401 A HA 0.393 4.711 4.320 -0.004 0.000 0.217 401 A C 0.818 178.434 177.584 0.054 0.000 1.169 401 A CA 0.864 52.884 52.037 -0.028 0.000 0.638 401 A CB -0.561 18.477 19.000 0.064 0.000 0.812 401 A HN 0.899 nan 8.150 nan 0.000 0.446 402 Y N -3.526 116.751 120.300 -0.039 0.000 2.669 402 Y HA 0.750 5.300 4.550 -0.001 0.000 0.335 402 Y C -0.212 175.665 175.900 -0.038 0.000 1.116 402 Y CA -1.459 56.621 58.100 -0.034 0.000 1.081 402 Y CB 0.456 38.897 38.460 -0.031 0.000 1.297 402 Y HN -0.185 nan 8.280 nan 0.000 0.484 403 S N 1.486 117.281 115.700 0.157 0.000 2.513 403 S HA 0.653 5.121 4.470 -0.004 0.000 0.276 403 S C -0.428 174.252 174.600 0.133 0.000 1.254 403 S CA -0.144 58.093 58.200 0.061 0.000 1.053 403 S CB 0.547 63.782 63.200 0.057 0.000 0.958 403 S HN 0.908 nan 8.310 nan 0.000 0.491 404 S N 0.000 115.704 115.700 0.007 0.000 2.498 404 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 404 S CA 0.000 58.225 58.200 0.041 0.000 1.107 404 S CB 0.000 63.251 63.200 0.084 0.000 0.593 404 S HN 0.000 nan 8.310 nan 0.000 0.517