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 2nxx_1_B DATA FIRST_RESID 178 DATA SEQUENCE QADMPLERII EAEKRVECND PLVALVVNEN NTTVNNICQA THKQLFQLVQ DATA SEQUENCE WAKLVPHFTS LPLTDQVQLL RAGWNELLIA AFSHRSMQAQ DAIVLATGLT DATA SEQUENCE VNKSTAHAVG VGNIYDRVLS ELVNKMKEMK MDKTELGCLR AIILYNPDVR DATA SEQUENCE GIKSVQEVEM LREKIYGVLE EYTRTTHPNE PGRFAKLLLR LPALRSIGLK DATA SEQUENCE CLEHLFFFKL IGDVPIDTFL MEMLEGTT 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 178 Q HA 0.000 nan 4.340 nan 0.000 0.214 178 Q C 0.000 175.949 176.000 -0.084 0.000 1.003 178 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 178 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 179 A N -0.727 122.046 122.820 -0.078 0.000 2.481 179 A HA 0.635 4.955 4.320 0.000 0.000 0.295 179 A C -1.016 176.550 177.584 -0.030 0.000 0.986 179 A CA 0.252 52.222 52.037 -0.111 0.000 0.617 179 A CB 0.107 18.901 19.000 -0.344 0.000 1.364 179 A HN 0.076 nan 8.150 nan 0.000 0.452 180 D N -0.686 119.762 120.400 0.080 0.000 2.435 180 D HA 0.355 4.995 4.640 0.000 0.000 0.257 180 D C 0.751 177.107 176.300 0.093 0.000 1.290 180 D CA 1.705 55.772 54.000 0.112 0.000 0.994 180 D CB -0.059 40.833 40.800 0.154 0.000 1.014 180 D HN 1.118 nan 8.370 nan 0.000 0.378 181 M N -0.272 119.436 119.600 0.181 0.000 3.222 181 M HA -0.108 4.372 4.480 0.000 0.000 0.177 181 M C -2.770 173.568 176.300 0.064 0.000 1.266 181 M CA -0.398 54.970 55.300 0.112 0.000 0.823 181 M CB -1.522 31.100 32.600 0.037 0.000 1.324 181 M HN -0.117 nan 8.290 nan 0.000 0.680 182 P HA 0.249 nan 4.420 nan 0.000 0.282 182 P C 0.874 178.184 177.300 0.018 0.000 1.274 182 P CA -0.561 62.556 63.100 0.028 0.000 0.770 182 P CB 0.833 32.542 31.700 0.015 0.000 0.867 183 L N 4.213 125.450 121.223 0.022 0.000 2.351 183 L HA -0.195 4.145 4.340 0.000 0.000 0.220 183 L C 1.438 178.304 176.870 -0.006 0.000 1.127 183 L CA 1.899 56.744 54.840 0.009 0.000 0.786 183 L CB -0.827 41.252 42.059 0.034 0.000 0.914 183 L HN 0.352 nan 8.230 nan 0.000 0.443 184 E N -1.146 119.056 120.200 0.003 0.000 2.051 184 E HA -0.176 4.174 4.350 0.000 0.000 0.189 184 E C 2.212 178.800 176.600 -0.019 0.000 0.979 184 E CA 0.688 57.087 56.400 -0.002 0.000 0.803 184 E CB -0.187 29.515 29.700 0.003 0.000 0.761 184 E HN 0.223 nan 8.360 nan 0.000 0.451 185 R N 1.047 121.531 120.500 -0.025 0.000 2.091 185 R HA -0.095 4.245 4.340 0.000 0.000 0.238 185 R C 2.097 178.358 176.300 -0.065 0.000 1.136 185 R CA 1.234 57.305 56.100 -0.049 0.000 0.959 185 R CB -0.407 29.863 30.300 -0.050 0.000 0.856 185 R HN 0.226 nan 8.270 nan 0.000 0.437 186 I N 0.178 120.717 120.570 -0.051 0.000 2.202 186 I HA -0.232 3.938 4.170 0.000 0.000 0.242 186 I C 1.881 177.978 176.117 -0.032 0.000 1.091 186 I CA 1.092 62.360 61.300 -0.053 0.000 1.368 186 I CB -0.411 37.570 38.000 -0.033 0.000 1.058 186 I HN 0.168 nan 8.210 nan 0.000 0.410 187 I N -0.250 120.298 120.570 -0.037 0.000 2.493 187 I HA -0.202 3.968 4.170 0.000 0.000 0.254 187 I C 2.254 178.364 176.117 -0.011 0.000 1.160 187 I CA 1.567 62.848 61.300 -0.031 0.000 1.445 187 I CB -0.736 37.244 38.000 -0.032 0.000 1.086 187 I HN 0.112 nan 8.210 nan 0.000 0.433 188 E N 1.960 122.148 120.200 -0.019 0.000 2.028 188 E HA -0.097 4.253 4.350 0.000 0.000 0.191 188 E C 2.264 178.855 176.600 -0.015 0.000 0.988 188 E CA 1.820 58.209 56.400 -0.018 0.000 0.799 188 E CB -0.642 29.039 29.700 -0.032 0.000 0.755 188 E HN 0.501 nan 8.360 nan 0.000 0.447 189 A N 0.443 123.234 122.820 -0.048 0.000 1.948 189 A HA -0.244 4.076 4.320 0.000 0.000 0.220 189 A C 2.192 179.860 177.584 0.139 0.000 1.177 189 A CA 2.102 54.098 52.037 -0.068 0.000 0.636 189 A CB -0.777 18.035 19.000 -0.312 0.000 0.815 189 A HN 0.345 nan 8.150 nan 0.000 0.449 190 E N -0.443 119.860 120.200 0.170 0.000 2.285 190 E HA -0.061 4.289 4.350 0.000 0.000 0.194 190 E C 1.907 178.543 176.600 0.060 0.000 0.997 190 E CA 1.224 57.727 56.400 0.172 0.000 0.845 190 E CB -0.095 29.653 29.700 0.079 0.000 0.782 190 E HN 0.653 nan 8.360 nan 0.000 0.491 191 K N -0.189 120.235 120.400 0.041 0.000 2.067 191 K HA -0.070 4.250 4.320 0.000 0.000 0.203 191 K C 2.117 178.733 176.600 0.027 0.000 1.048 191 K CA 0.707 57.008 56.287 0.024 0.000 0.954 191 K CB -0.021 32.488 32.500 0.016 0.000 0.737 191 K HN -0.103 nan 8.250 nan 0.000 0.444 192 R N 0.494 121.009 120.500 0.025 0.000 2.211 192 R HA -0.085 4.255 4.340 0.000 0.000 0.240 192 R C 1.253 177.571 176.300 0.029 0.000 1.144 192 R CA 1.375 57.487 56.100 0.021 0.000 0.992 192 R CB -0.108 30.194 30.300 0.003 0.000 0.869 192 R HN 0.120 nan 8.270 nan 0.000 0.462 193 V N 0.064 120.001 119.914 0.038 0.000 3.643 193 V HA 0.089 4.209 4.120 0.000 0.000 0.280 193 V C 0.313 176.416 176.094 0.015 0.000 1.351 193 V CA -0.145 62.172 62.300 0.027 0.000 1.073 193 V CB -0.163 31.677 31.823 0.028 0.000 0.863 193 V HN 0.325 nan 8.190 nan 0.000 0.436 194 E N 1.159 121.370 120.200 0.018 0.000 2.672 194 E HA -0.141 4.209 4.350 0.000 0.000 0.234 194 E C -0.124 176.490 176.600 0.023 0.000 1.162 194 E CA -0.109 56.300 56.400 0.015 0.000 0.952 194 E CB -0.079 29.634 29.700 0.021 0.000 0.987 194 E HN 0.546 nan 8.360 nan 0.000 0.507 195 C N 5.731 125.045 119.300 0.022 0.000 2.463 195 C HA 0.444 4.904 4.460 0.000 0.000 0.380 195 C C -0.274 174.736 174.990 0.033 0.000 1.264 195 C CA -0.449 58.585 59.018 0.028 0.000 2.161 195 C CB 0.092 27.847 27.740 0.025 0.000 2.515 195 C HN 0.845 nan 8.230 nan 0.000 0.565 196 N N 3.650 122.368 118.700 0.030 0.000 3.547 196 N HA 0.141 4.881 4.740 0.000 0.000 0.203 196 N C -1.051 174.473 175.510 0.024 0.000 1.410 196 N CA -0.066 53.002 53.050 0.029 0.000 0.811 196 N CB 0.781 39.287 38.487 0.032 0.000 1.665 196 N HN 0.839 nan 8.380 nan 0.000 0.686 197 D N 0.612 121.024 120.400 0.020 0.000 3.041 197 D HA 0.335 4.975 4.640 0.000 0.000 0.201 197 D C -0.960 175.347 176.300 0.013 0.000 1.432 197 D CA 0.378 54.388 54.000 0.016 0.000 1.469 197 D CB -0.386 40.422 40.800 0.014 0.000 1.051 197 D HN 0.373 nan 8.370 nan 0.000 0.203 198 P HA 0.445 nan 4.420 nan 0.000 0.299 198 P C -0.337 176.968 177.300 0.008 0.000 1.363 198 P CA 0.075 63.179 63.100 0.007 0.000 0.837 198 P CB 1.559 33.261 31.700 0.003 0.000 2.115 199 L N -0.998 120.228 121.223 0.005 0.000 2.436 199 L HA 0.160 4.500 4.340 0.000 0.000 0.298 199 L C -1.368 175.503 176.870 0.001 0.000 1.267 199 L CA -0.006 54.837 54.840 0.006 0.000 0.646 199 L CB -0.487 41.578 42.059 0.009 0.000 0.954 199 L HN -0.159 nan 8.230 nan 0.000 0.516 200 V N 1.862 121.773 119.914 -0.004 0.000 2.415 200 V HA 0.628 4.748 4.120 0.000 0.000 0.267 200 V C 1.377 177.462 176.094 -0.013 0.000 1.042 200 V CA 0.279 62.574 62.300 -0.009 0.000 1.000 200 V CB 0.722 32.537 31.823 -0.013 0.000 1.015 200 V HN 0.589 nan 8.190 nan 0.000 0.478 201 A N 5.618 128.431 122.820 -0.011 0.000 2.498 201 A HA 0.434 4.754 4.320 0.000 0.000 0.239 201 A C -0.225 177.344 177.584 -0.025 0.000 1.068 201 A CA -0.232 51.796 52.037 -0.015 0.000 0.766 201 A CB 0.159 19.153 19.000 -0.010 0.000 1.003 201 A HN 0.811 nan 8.150 nan 0.000 0.497 202 L N 3.096 124.298 121.223 -0.036 0.000 2.426 202 L HA 0.405 4.745 4.340 0.000 0.000 0.271 202 L C -0.091 176.751 176.870 -0.046 0.000 1.169 202 L CA 0.420 55.231 54.840 -0.048 0.000 0.836 202 L CB 1.107 43.127 42.059 -0.066 0.000 1.112 202 L HN 0.415 nan 8.230 nan 0.000 0.465 203 V N 5.712 125.598 119.914 -0.046 0.000 2.364 203 V HA 0.184 4.304 4.120 0.000 0.000 0.272 203 V C 0.335 176.397 176.094 -0.054 0.000 1.036 203 V CA -0.564 61.712 62.300 -0.041 0.000 0.880 203 V CB 1.158 32.962 31.823 -0.032 0.000 0.991 203 V HN 0.628 nan 8.190 nan 0.000 0.460 204 V N 2.338 122.220 119.914 -0.053 0.000 1.984 204 V HA 0.470 4.590 4.120 0.000 0.000 0.272 204 V C 0.137 176.206 176.094 -0.043 0.000 1.706 204 V CA -0.035 62.225 62.300 -0.068 0.000 1.644 204 V CB -1.514 30.277 31.823 -0.054 0.000 1.509 204 V HN 0.806 nan 8.190 nan 0.000 0.511 205 N N 1.485 120.161 118.700 -0.041 0.000 2.416 205 N HA 0.358 5.098 4.740 0.000 0.000 0.276 205 N C -0.206 175.287 175.510 -0.027 0.000 1.261 205 N CA -0.643 52.391 53.050 -0.027 0.000 0.790 205 N CB 2.174 40.649 38.487 -0.020 0.000 1.554 205 N HN 0.473 nan 8.380 nan 0.000 0.481 206 E N 0.208 120.397 120.200 -0.019 0.000 2.296 206 E HA -0.014 4.336 4.350 0.000 0.000 0.196 206 E C 0.019 176.609 176.600 -0.016 0.000 1.143 206 E CA -0.074 56.316 56.400 -0.017 0.000 1.145 206 E CB -0.609 29.084 29.700 -0.012 0.000 1.215 206 E HN 0.421 nan 8.360 nan 0.000 0.447 207 N N 1.516 120.205 118.700 -0.018 0.000 2.535 207 N HA -0.168 4.572 4.740 0.000 0.000 0.203 207 N C 0.402 175.901 175.510 -0.017 0.000 1.301 207 N CA 0.231 53.271 53.050 -0.016 0.000 0.859 207 N CB -0.569 37.908 38.487 -0.016 0.000 1.055 207 N HN 0.141 nan 8.380 nan 0.000 0.457 208 N N -2.057 116.632 118.700 -0.018 0.000 2.628 208 N HA -0.304 4.436 4.740 0.000 0.000 0.247 208 N C -0.534 174.964 175.510 -0.020 0.000 1.157 208 N CA 1.770 54.809 53.050 -0.018 0.000 0.729 208 N CB -1.875 36.603 38.487 -0.015 0.000 1.083 208 N HN 0.427 nan 8.380 nan 0.000 0.554 209 T N -1.078 113.464 114.554 -0.021 0.000 3.098 209 T HA 0.032 4.382 4.350 0.000 0.000 0.246 209 T C 1.909 176.593 174.700 -0.027 0.000 0.983 209 T CA 1.348 63.435 62.100 -0.022 0.000 1.094 209 T CB -0.257 68.599 68.868 -0.020 0.000 1.035 209 T HN 0.584 nan 8.240 nan 0.000 0.456 210 T N 1.526 116.062 114.554 -0.030 0.000 2.803 210 T HA -0.079 4.271 4.350 0.000 0.000 0.269 210 T C 1.977 176.654 174.700 -0.038 0.000 1.052 210 T CA 0.977 63.054 62.100 -0.038 0.000 1.136 210 T CB -1.010 67.831 68.868 -0.044 0.000 0.864 210 T HN 0.153 nan 8.240 nan 0.000 0.467 211 V N 2.649 122.544 119.914 -0.032 0.000 2.594 211 V HA -0.133 3.987 4.120 0.000 0.000 0.253 211 V C 2.481 178.559 176.094 -0.028 0.000 1.069 211 V CA 1.695 63.978 62.300 -0.028 0.000 1.082 211 V CB -0.717 31.093 31.823 -0.022 0.000 0.680 211 V HN 0.593 nan 8.190 nan 0.000 0.469 212 N N -0.146 118.537 118.700 -0.029 0.000 2.402 212 N HA -0.012 4.728 4.740 0.000 0.000 0.174 212 N C 1.610 177.102 175.510 -0.030 0.000 1.027 212 N CA 0.515 53.548 53.050 -0.029 0.000 0.891 212 N CB -0.228 38.242 38.487 -0.028 0.000 1.016 212 N HN 0.462 nan 8.380 nan 0.000 0.439 213 N N 1.519 120.199 118.700 -0.033 0.000 2.188 213 N HA 0.023 4.763 4.740 0.000 0.000 0.184 213 N C 1.872 177.351 175.510 -0.050 0.000 1.018 213 N CA 0.563 53.590 53.050 -0.038 0.000 0.858 213 N CB 0.109 38.572 38.487 -0.039 0.000 0.989 213 N HN 0.274 nan 8.380 nan 0.000 0.426 214 I N 0.217 120.755 120.570 -0.054 0.000 2.193 214 I HA -0.228 3.942 4.170 0.000 0.000 0.240 214 I C 2.687 178.769 176.117 -0.059 0.000 1.084 214 I CA 0.567 61.825 61.300 -0.070 0.000 1.365 214 I CB -0.306 37.660 38.000 -0.056 0.000 1.064 214 I HN 0.180 nan 8.210 nan 0.000 0.410 215 C N 0.838 120.118 119.300 -0.032 0.000 2.413 215 C HA -0.226 4.234 4.460 0.000 0.000 0.277 215 C C 2.929 177.923 174.990 0.006 0.000 1.265 215 C CA 1.654 60.664 59.018 -0.013 0.000 1.752 215 C CB -0.794 26.934 27.740 -0.019 0.000 1.998 215 C HN 0.508 nan 8.230 nan 0.000 0.489 216 Q N 1.100 120.897 119.800 -0.005 0.000 2.046 216 Q HA 0.041 4.381 4.340 0.000 0.000 0.200 216 Q C 2.294 178.307 176.000 0.023 0.000 0.975 216 Q CA 2.570 58.386 55.803 0.022 0.000 0.836 216 Q CB -0.680 28.058 28.738 0.001 0.000 0.896 216 Q HN 0.675 nan 8.270 nan 0.000 0.428 217 A N -0.529 122.268 122.820 -0.039 0.000 1.917 217 A HA -0.233 4.087 4.320 0.000 0.000 0.219 217 A C 2.308 179.818 177.584 -0.124 0.000 1.182 217 A CA 2.182 54.163 52.037 -0.093 0.000 0.633 217 A CB -1.234 17.671 19.000 -0.158 0.000 0.819 217 A HN 0.511 nan 8.150 nan 0.000 0.448 218 T N -1.392 113.089 114.554 -0.122 0.000 2.595 218 T HA -0.189 4.161 4.350 0.000 0.000 0.264 218 T C 1.883 176.618 174.700 0.057 0.000 1.058 218 T CA 1.919 63.967 62.100 -0.087 0.000 1.166 218 T CB -0.568 68.297 68.868 -0.006 0.000 0.863 218 T HN 0.766 nan 8.240 nan 0.000 0.415 219 H N 1.262 120.347 119.070 0.026 0.000 2.321 219 H HA -0.090 4.467 4.556 0.000 0.000 0.295 219 H C 2.316 177.726 175.328 0.137 0.000 1.102 219 H CA 2.243 58.347 56.048 0.093 0.000 1.266 219 H CB -0.124 29.668 29.762 0.050 0.000 1.363 219 H HN 0.263 nan 8.280 nan 0.000 0.492 220 K N -0.449 119.985 120.400 0.057 0.000 2.057 220 K HA -0.222 4.098 4.320 0.000 0.000 0.206 220 K C 2.405 179.030 176.600 0.042 0.000 1.050 220 K CA 1.577 57.892 56.287 0.046 0.000 0.935 220 K CB -0.049 32.488 32.500 0.062 0.000 0.715 220 K HN 0.294 nan 8.250 nan 0.000 0.439 221 Q N 0.855 120.659 119.800 0.007 0.000 2.061 221 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 221 Q C 1.930 177.928 176.000 -0.005 0.000 0.984 221 Q CA 1.712 57.515 55.803 -0.001 0.000 0.846 221 Q CB -0.100 28.623 28.738 -0.025 0.000 0.902 221 Q HN 0.365 nan 8.270 nan 0.000 0.421 222 L N -0.730 120.515 121.223 0.036 0.000 2.156 222 L HA -0.080 4.260 4.340 0.000 0.000 0.208 222 L C 2.130 179.035 176.870 0.059 0.000 1.095 222 L CA 0.670 55.528 54.840 0.030 0.000 0.770 222 L CB -0.453 41.738 42.059 0.220 0.000 0.914 222 L HN 0.289 nan 8.230 nan 0.000 0.439 223 F N 1.139 121.026 119.950 -0.106 0.000 2.163 223 F HA -0.179 4.348 4.527 0.000 0.000 0.297 223 F C 2.593 178.344 175.800 -0.082 0.000 1.094 223 F CA 1.431 59.349 58.000 -0.137 0.000 1.290 223 F CB -0.264 38.582 39.000 -0.257 0.000 1.017 223 F HN 0.033 nan 8.300 nan 0.000 0.483 224 Q N -0.157 119.559 119.800 -0.139 0.000 2.226 224 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 224 Q C 2.145 178.050 176.000 -0.158 0.000 0.975 224 Q CA 1.424 57.122 55.803 -0.175 0.000 0.866 224 Q CB -0.449 28.256 28.738 -0.055 0.000 0.915 224 Q HN 0.452 nan 8.270 nan 0.000 0.440 225 L N 0.186 121.309 121.223 -0.167 0.000 1.994 225 L HA -0.159 4.181 4.340 0.000 0.000 0.208 225 L C 2.095 178.912 176.870 -0.088 0.000 1.071 225 L CA 1.665 56.405 54.840 -0.166 0.000 0.745 225 L CB -0.622 41.254 42.059 -0.306 0.000 0.892 225 L HN -0.035 nan 8.230 nan 0.000 0.431 226 V N -0.294 119.517 119.914 -0.172 0.000 2.453 226 V HA -0.273 3.847 4.120 0.000 0.000 0.247 226 V C 2.568 178.530 176.094 -0.220 0.000 1.048 226 V CA 1.806 64.013 62.300 -0.155 0.000 1.049 226 V CB -0.864 30.861 31.823 -0.163 0.000 0.672 226 V HN 0.660 nan 8.190 nan 0.000 0.457 227 Q N -0.914 118.643 119.800 -0.406 0.000 2.096 227 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 227 Q C 2.108 177.987 176.000 -0.203 0.000 0.982 227 Q CA 2.579 58.127 55.803 -0.425 0.000 0.850 227 Q CB -0.257 28.084 28.738 -0.662 0.000 0.901 227 Q HN 0.775 nan 8.270 nan 0.000 0.422 228 W N 0.635 121.753 121.300 -0.303 0.000 2.354 228 W HA -0.140 4.520 4.660 -0.000 0.000 0.315 228 W C 2.154 178.505 176.519 -0.280 0.000 1.206 228 W CA 2.255 59.447 57.345 -0.255 0.000 1.290 228 W CB -0.648 28.660 29.460 -0.254 0.000 1.152 228 W HN 0.218 nan 8.180 nan 0.000 0.489 229 A N 0.907 123.483 122.820 -0.407 0.000 1.908 229 A HA -0.263 4.057 4.320 0.000 0.000 0.218 229 A C 1.940 179.161 177.584 -0.604 0.000 1.181 229 A CA 2.268 53.765 52.037 -0.899 0.000 0.627 229 A CB -0.795 17.755 19.000 -0.751 0.000 0.818 229 A HN 0.462 nan 8.150 nan 0.000 0.445 230 K N -0.426 119.851 120.400 -0.206 0.000 2.211 230 K HA 0.068 4.388 4.320 0.000 0.000 0.203 230 K C 1.423 177.945 176.600 -0.130 0.000 1.050 230 K CA 0.957 57.237 56.287 -0.011 0.000 0.945 230 K CB -0.265 32.219 32.500 -0.028 0.000 0.732 230 K HN 0.468 nan 8.250 nan 0.000 0.451 231 L N 1.259 122.317 121.223 -0.275 0.000 2.554 231 L HA 0.031 4.371 4.340 0.000 0.000 0.226 231 L C 0.366 177.040 176.870 -0.325 0.000 1.137 231 L CA -0.106 54.577 54.840 -0.262 0.000 0.863 231 L CB 0.199 42.108 42.059 -0.249 0.000 0.985 231 L HN -0.107 nan 8.230 nan 0.000 0.451 232 V N 1.151 120.787 119.914 -0.465 0.000 2.488 232 V HA 0.155 4.275 4.120 0.000 0.000 0.277 232 V C -1.934 174.092 176.094 -0.114 0.000 1.046 232 V CA -1.552 60.497 62.300 -0.418 0.000 0.986 232 V CB 0.679 32.048 31.823 -0.757 0.000 0.989 232 V HN 0.020 nan 8.190 nan 0.000 0.475 233 P HA -0.081 nan 4.420 nan 0.000 0.255 233 P C 0.383 177.841 177.300 0.263 0.000 1.151 233 P CA 0.947 64.078 63.100 0.052 0.000 0.767 233 P CB -0.207 31.596 31.700 0.172 0.000 0.736 234 H N -0.396 118.711 119.070 0.062 0.000 3.415 234 H HA -0.240 4.316 4.556 0.000 0.000 0.213 234 H C 1.014 176.432 175.328 0.151 0.000 1.091 234 H CA 0.761 56.850 56.048 0.067 0.000 1.182 234 H CB -1.932 27.840 29.762 0.016 0.000 1.160 234 H HN 0.416 nan 8.280 nan 0.000 0.319 235 F N 2.873 122.903 119.950 0.133 0.000 2.102 235 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 235 F C 2.748 178.565 175.800 0.028 0.000 1.105 235 F CA 2.350 60.406 58.000 0.094 0.000 1.239 235 F CB -0.258 38.684 39.000 -0.096 0.000 0.991 235 F HN 0.250 nan 8.300 nan 0.000 0.474 236 T N -2.949 111.557 114.554 -0.080 0.000 3.051 236 T HA -0.079 4.271 4.350 0.000 0.000 0.269 236 T C 1.846 176.460 174.700 -0.144 0.000 1.127 236 T CA 1.177 63.168 62.100 -0.181 0.000 1.107 236 T CB -0.695 68.127 68.868 -0.077 0.000 0.898 236 T HN 0.210 nan 8.240 nan 0.000 0.517 237 S N 0.690 116.346 115.700 -0.074 0.000 2.603 237 S HA 0.343 4.813 4.470 0.000 0.000 0.220 237 S C 0.599 175.162 174.600 -0.061 0.000 0.967 237 S CA -0.190 57.986 58.200 -0.040 0.000 0.920 237 S CB -0.320 62.900 63.200 0.034 0.000 0.773 237 S HN 0.478 nan 8.310 nan 0.000 0.529 238 L N 1.981 123.129 121.223 -0.125 0.000 2.399 238 L HA 0.344 4.684 4.340 0.000 0.000 0.266 238 L C -2.443 174.340 176.870 -0.144 0.000 1.114 238 L CA -2.568 52.197 54.840 -0.125 0.000 0.804 238 L CB 0.143 42.108 42.059 -0.158 0.000 1.146 238 L HN -0.148 nan 8.230 nan 0.000 0.451 239 P HA -0.077 nan 4.420 nan 0.000 0.262 239 P C 0.714 177.953 177.300 -0.102 0.000 1.182 239 P CA -0.188 62.865 63.100 -0.078 0.000 0.761 239 P CB 0.446 32.118 31.700 -0.047 0.000 0.795 240 L N 3.443 124.611 121.223 -0.091 0.000 2.034 240 L HA -0.235 4.105 4.340 0.000 0.000 0.217 240 L C 2.348 179.179 176.870 -0.065 0.000 1.077 240 L CA 3.167 57.953 54.840 -0.091 0.000 0.769 240 L CB -1.982 40.042 42.059 -0.057 0.000 0.890 240 L HN 0.481 nan 8.230 nan 0.000 0.435 241 T N -3.819 110.712 114.554 -0.038 0.000 2.759 241 T HA -0.205 4.145 4.350 0.000 0.000 0.269 241 T C 1.589 176.285 174.700 -0.007 0.000 1.042 241 T CA 1.557 63.649 62.100 -0.014 0.000 1.140 241 T CB -0.352 68.512 68.868 -0.005 0.000 0.864 241 T HN 0.192 nan 8.240 nan 0.000 0.455 242 D N 1.871 122.257 120.400 -0.023 0.000 2.144 242 D HA -0.066 4.574 4.640 0.000 0.000 0.200 242 D C 2.540 178.844 176.300 0.006 0.000 0.978 242 D CA 1.234 55.233 54.000 -0.001 0.000 0.833 242 D CB -0.323 40.471 40.800 -0.009 0.000 0.961 242 D HN 0.800 nan 8.370 nan 0.000 0.470 243 Q N 0.028 119.765 119.800 -0.105 0.000 2.369 243 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 243 Q C 1.878 177.951 176.000 0.122 0.000 0.963 243 Q CA 0.676 56.391 55.803 -0.146 0.000 0.894 243 Q CB 0.051 28.338 28.738 -0.751 0.000 0.965 243 Q HN 0.132 nan 8.270 nan 0.000 0.475 244 V N 1.103 121.054 119.914 0.061 0.000 2.346 244 V HA -0.179 3.941 4.120 0.000 0.000 0.244 244 V C 2.352 178.513 176.094 0.112 0.000 1.037 244 V CA 1.398 63.754 62.300 0.093 0.000 1.029 244 V CB -0.335 31.519 31.823 0.051 0.000 0.663 244 V HN 0.291 nan 8.190 nan 0.000 0.454 245 Q N -0.451 119.403 119.800 0.090 0.000 2.084 245 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 245 Q C 2.236 178.312 176.000 0.127 0.000 0.978 245 Q CA 1.411 57.268 55.803 0.091 0.000 0.844 245 Q CB -0.559 28.221 28.738 0.071 0.000 0.898 245 Q HN 0.405 nan 8.270 nan 0.000 0.426 246 L N 0.196 121.518 121.223 0.165 0.000 2.083 246 L HA -0.137 4.203 4.340 0.000 0.000 0.209 246 L C 2.263 179.238 176.870 0.176 0.000 1.083 246 L CA 1.379 56.332 54.840 0.189 0.000 0.752 246 L CB -0.786 41.444 42.059 0.285 0.000 0.899 246 L HN 0.170 nan 8.230 nan 0.000 0.433 247 L N -1.272 120.078 121.223 0.212 0.000 2.131 247 L HA -0.132 4.208 4.340 0.000 0.000 0.206 247 L C 2.691 179.724 176.870 0.270 0.000 1.087 247 L CA 0.846 55.805 54.840 0.199 0.000 0.767 247 L CB -0.417 41.768 42.059 0.210 0.000 0.917 247 L HN 0.270 nan 8.230 nan 0.000 0.441 248 R N 0.748 121.377 120.500 0.214 0.000 2.081 248 R HA -0.171 4.169 4.340 0.000 0.000 0.235 248 R C 2.209 178.645 176.300 0.226 0.000 1.131 248 R CA 1.552 57.739 56.100 0.145 0.000 0.960 248 R CB -0.245 30.077 30.300 0.037 0.000 0.856 248 R HN 0.282 nan 8.270 nan 0.000 0.436 249 A N 0.329 123.257 122.820 0.179 0.000 1.872 249 A HA 0.026 4.346 4.320 0.000 0.000 0.214 249 A C 2.354 180.034 177.584 0.159 0.000 1.187 249 A CA 1.392 53.519 52.037 0.150 0.000 0.614 249 A CB -0.977 18.088 19.000 0.108 0.000 0.826 249 A HN 0.572 nan 8.150 nan 0.000 0.442 250 G N -2.037 106.857 108.800 0.156 0.000 2.623 250 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 250 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 250 G C 1.183 176.180 174.900 0.161 0.000 1.138 250 G CA 0.574 45.743 45.100 0.114 0.000 0.794 250 G HN 0.560 nan 8.290 nan 0.000 0.535 251 W N 2.264 123.580 121.300 0.026 0.000 2.300 251 W HA -0.320 4.340 4.660 0.000 0.000 0.346 251 W C 1.868 178.385 176.519 -0.003 0.000 1.405 251 W CA 2.313 59.678 57.345 0.033 0.000 1.281 251 W CB -0.850 28.676 29.460 0.111 0.000 1.097 251 W HN 0.235 nan 8.180 nan 0.000 0.470 252 N N 0.330 119.314 118.700 0.472 0.000 2.069 252 N HA -0.196 4.544 4.740 0.000 0.000 0.191 252 N C 1.666 177.194 175.510 0.029 0.000 1.031 252 N CA 2.293 55.484 53.050 0.235 0.000 0.852 252 N CB -0.970 37.597 38.487 0.134 0.000 1.018 252 N HN 0.435 nan 8.380 nan 0.000 0.423 253 E N 0.637 120.841 120.200 0.006 0.000 2.058 253 E HA -0.116 4.234 4.350 0.000 0.000 0.194 253 E C 2.156 178.658 176.600 -0.163 0.000 0.997 253 E CA 0.720 57.075 56.400 -0.075 0.000 0.801 253 E CB -0.172 29.500 29.700 -0.046 0.000 0.746 253 E HN 0.272 nan 8.360 nan 0.000 0.450 254 L N 0.563 121.687 121.223 -0.164 0.000 2.012 254 L HA -0.239 4.101 4.340 0.000 0.000 0.210 254 L C 2.466 179.125 176.870 -0.353 0.000 1.073 254 L CA 1.076 55.734 54.840 -0.303 0.000 0.748 254 L CB -0.413 41.460 42.059 -0.311 0.000 0.891 254 L HN 0.195 nan 8.230 nan 0.000 0.431 255 L N -0.626 120.437 121.223 -0.267 0.000 2.027 255 L HA -0.209 4.131 4.340 0.000 0.000 0.206 255 L C 2.504 179.057 176.870 -0.528 0.000 1.074 255 L CA 1.261 55.972 54.840 -0.216 0.000 0.745 255 L CB -0.439 41.623 42.059 0.005 0.000 0.898 255 L HN 0.226 nan 8.230 nan 0.000 0.433 256 I N 0.144 120.337 120.570 -0.628 0.000 2.264 256 I HA -0.295 3.875 4.170 0.000 0.000 0.248 256 I C 2.829 178.387 176.117 -0.932 0.000 1.111 256 I CA 1.180 61.768 61.300 -1.186 0.000 1.382 256 I CB -0.508 37.206 38.000 -0.477 0.000 1.060 256 I HN 0.214 nan 8.210 nan 0.000 0.418 257 A N 0.876 123.389 122.820 -0.512 0.000 1.877 257 A HA -0.144 4.176 4.320 0.000 0.000 0.216 257 A C 2.581 179.972 177.584 -0.321 0.000 1.186 257 A CA 1.838 53.669 52.037 -0.345 0.000 0.620 257 A CB -0.846 17.983 19.000 -0.284 0.000 0.822 257 A HN 0.419 nan 8.150 nan 0.000 0.443 258 A N 0.228 122.826 122.820 -0.370 0.000 1.841 258 A HA -0.057 4.263 4.320 0.000 0.000 0.216 258 A C 1.959 179.504 177.584 -0.065 0.000 1.199 258 A CA 1.893 53.783 52.037 -0.245 0.000 0.621 258 A CB -1.120 17.729 19.000 -0.253 0.000 0.835 258 A HN 1.115 nan 8.150 nan 0.000 0.445 259 F N -0.207 119.744 119.950 0.003 0.000 2.604 259 F HA 0.127 4.654 4.527 0.000 0.000 0.298 259 F C 1.937 177.763 175.800 0.043 0.000 1.131 259 F CA 0.822 58.847 58.000 0.042 0.000 1.457 259 F CB -1.080 37.977 39.000 0.095 0.000 1.095 259 F HN 0.062 nan 8.300 nan 0.000 0.574 260 S N -0.409 115.321 115.700 0.050 0.000 2.377 260 S HA -0.151 4.319 4.470 0.000 0.000 0.223 260 S C 2.014 176.662 174.600 0.080 0.000 1.030 260 S CA 0.892 59.146 58.200 0.091 0.000 0.970 260 S CB -0.700 62.457 63.200 -0.072 0.000 0.830 260 S HN 0.621 nan 8.310 nan 0.000 0.473 261 H N 2.533 121.581 119.070 -0.035 0.000 2.357 261 H HA 0.005 4.561 4.556 0.000 0.000 0.301 261 H C 1.825 177.156 175.328 0.006 0.000 1.082 261 H CA 1.505 57.536 56.048 -0.027 0.000 1.342 261 H CB 0.024 29.749 29.762 -0.061 0.000 1.389 261 H HN 0.362 nan 8.280 nan 0.000 0.511 262 R N 0.046 120.658 120.500 0.186 0.000 2.404 262 R HA 0.148 4.488 4.340 0.000 0.000 0.236 262 R C 0.779 177.126 176.300 0.078 0.000 1.044 262 R CA 0.395 56.572 56.100 0.128 0.000 1.133 262 R CB 0.114 30.492 30.300 0.130 0.000 1.142 262 R HN -0.067 nan 8.270 nan 0.000 0.512 263 S N 0.275 116.014 115.700 0.065 0.000 2.554 263 S HA 0.235 4.705 4.470 0.000 0.000 0.226 263 S C 1.285 175.890 174.600 0.008 0.000 0.980 263 S CA -0.420 57.817 58.200 0.061 0.000 0.939 263 S CB 0.177 63.443 63.200 0.110 0.000 0.832 263 S HN 0.331 nan 8.310 nan 0.000 0.486 264 M N 1.552 121.127 119.600 -0.042 0.000 2.229 264 M HA -0.147 4.333 4.480 0.000 0.000 0.264 264 M C 2.518 178.796 176.300 -0.036 0.000 1.063 264 M CA 1.155 56.413 55.300 -0.070 0.000 1.114 264 M CB -0.371 32.136 32.600 -0.154 0.000 1.387 264 M HN 0.372 nan 8.290 nan 0.000 0.420 265 Q N 1.174 120.963 119.800 -0.019 0.000 2.049 265 Q HA 0.061 4.401 4.340 0.000 0.000 0.198 265 Q C 0.939 176.942 176.000 0.006 0.000 0.971 265 Q CA 1.046 56.847 55.803 -0.003 0.000 0.833 265 Q CB -0.948 27.794 28.738 0.006 0.000 0.896 265 Q HN 0.372 nan 8.270 nan 0.000 0.434 266 A N 2.366 125.195 122.820 0.015 0.000 2.584 266 A HA -0.119 4.201 4.320 0.000 0.000 0.239 266 A C 1.232 178.829 177.584 0.021 0.000 1.043 266 A CA 0.635 52.687 52.037 0.024 0.000 0.756 266 A CB 0.052 19.075 19.000 0.038 0.000 0.963 266 A HN 0.568 nan 8.150 nan 0.000 0.511 267 Q N 0.971 120.786 119.800 0.024 0.000 1.967 267 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 267 Q C 0.057 176.074 176.000 0.029 0.000 0.985 267 Q CA 1.858 57.674 55.803 0.022 0.000 0.839 267 Q CB 0.072 28.824 28.738 0.024 0.000 0.906 267 Q HN 0.820 nan 8.270 nan 0.000 0.423 268 D N -0.330 120.099 120.400 0.049 0.000 2.621 268 D HA 0.473 5.113 4.640 0.000 0.000 0.274 268 D C -1.603 174.778 176.300 0.136 0.000 1.215 268 D CA 0.223 54.267 54.000 0.073 0.000 0.810 268 D CB 0.705 41.551 40.800 0.076 0.000 1.248 268 D HN 0.382 nan 8.370 nan 0.000 0.517 269 A N 1.536 124.433 122.820 0.127 0.000 2.515 269 A HA 0.502 4.822 4.320 0.000 0.000 0.292 269 A C -1.621 176.050 177.584 0.146 0.000 1.065 269 A CA -0.664 51.496 52.037 0.206 0.000 0.641 269 A CB 0.612 19.695 19.000 0.139 0.000 1.306 269 A HN 0.240 nan 8.150 nan 0.000 0.441 270 I N 0.873 121.552 120.570 0.182 0.000 2.359 270 I HA 0.459 4.629 4.170 0.000 0.000 0.294 270 I C -0.663 175.478 176.117 0.039 0.000 0.987 270 I CA -0.948 60.412 61.300 0.099 0.000 1.225 270 I CB 1.807 39.836 38.000 0.048 0.000 1.366 270 I HN 0.322 nan 8.210 nan 0.000 0.466 271 V N 7.254 127.202 119.914 0.056 0.000 2.350 271 V HA 0.358 4.478 4.120 0.000 0.000 0.276 271 V C 0.451 176.564 176.094 0.032 0.000 1.028 271 V CA -0.418 61.905 62.300 0.037 0.000 0.860 271 V CB 1.123 32.980 31.823 0.056 0.000 0.990 271 V HN 0.526 nan 8.190 nan 0.000 0.453 272 L N 3.404 124.608 121.223 -0.031 0.000 2.642 272 L HA 0.503 4.843 4.340 0.000 0.000 0.229 272 L C 1.934 178.790 176.870 -0.024 0.000 1.179 272 L CA -0.099 54.704 54.840 -0.061 0.000 0.834 272 L CB 0.279 42.234 42.059 -0.173 0.000 1.515 272 L HN 0.645 nan 8.230 nan 0.000 0.512 273 A N -0.555 122.238 122.820 -0.044 0.000 1.872 273 A HA -0.122 4.198 4.320 0.000 0.000 0.214 273 A C 2.061 179.637 177.584 -0.013 0.000 1.187 273 A CA 1.930 53.958 52.037 -0.015 0.000 0.614 273 A CB -0.916 18.075 19.000 -0.016 0.000 0.826 273 A HN 0.797 nan 8.150 nan 0.000 0.442 274 T N -0.833 113.702 114.554 -0.032 0.000 2.996 274 T HA 0.153 4.503 4.350 0.000 0.000 0.271 274 T C 1.444 176.136 174.700 -0.014 0.000 1.126 274 T CA 1.804 63.891 62.100 -0.021 0.000 1.103 274 T CB -0.425 68.422 68.868 -0.036 0.000 0.870 274 T HN 1.474 nan 8.240 nan 0.000 0.528 275 G N 0.251 109.043 108.800 -0.014 0.000 2.195 275 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 275 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 275 G C 0.056 174.948 174.900 -0.014 0.000 0.984 275 G CA 0.104 45.202 45.100 -0.004 0.000 0.633 275 G HN 0.558 nan 8.290 nan 0.000 0.525 276 L N 2.718 123.923 121.223 -0.031 0.000 2.490 276 L HA 0.613 4.953 4.340 0.000 0.000 0.274 276 L C 0.939 177.784 176.870 -0.042 0.000 1.201 276 L CA 1.091 55.907 54.840 -0.041 0.000 0.869 276 L CB 0.772 42.793 42.059 -0.062 0.000 1.123 276 L HN 0.661 nan 8.230 nan 0.000 0.484 277 T N 2.628 117.163 114.554 -0.031 0.000 2.908 277 T HA 0.777 5.127 4.350 0.000 0.000 0.290 277 T C -0.529 174.155 174.700 -0.027 0.000 1.034 277 T CA -0.779 61.309 62.100 -0.020 0.000 1.010 277 T CB 1.501 70.372 68.868 0.005 0.000 1.068 277 T HN 0.432 nan 8.240 nan 0.000 0.481 278 V N 2.551 122.457 119.914 -0.014 0.000 2.919 278 V HA 0.762 4.882 4.120 0.000 0.000 0.316 278 V C -0.253 175.841 176.094 0.000 0.000 1.077 278 V CA -0.941 61.342 62.300 -0.029 0.000 0.977 278 V CB 1.987 33.782 31.823 -0.048 0.000 1.039 278 V HN 1.166 nan 8.190 nan 0.000 0.441 279 N N 1.086 119.718 118.700 -0.112 0.000 2.455 279 N HA 0.331 5.071 4.740 0.000 0.000 0.278 279 N C 0.539 175.715 175.510 -0.556 0.000 1.291 279 N CA -0.698 52.232 53.050 -0.200 0.000 0.780 279 N CB 1.673 40.125 38.487 -0.058 0.000 1.520 279 N HN 0.390 nan 8.380 nan 0.000 0.486 280 K N 0.416 120.339 120.400 -0.795 0.000 2.148 280 K HA -0.249 4.071 4.320 0.000 0.000 0.213 280 K C 1.301 177.707 176.600 -0.323 0.000 1.050 280 K CA 2.831 58.695 56.287 -0.706 0.000 0.932 280 K CB -0.706 31.684 32.500 -0.183 0.000 0.717 280 K HN 0.644 nan 8.250 nan 0.000 0.462 281 S N -2.558 113.039 115.700 -0.172 0.000 2.421 281 S HA -0.026 4.444 4.470 0.000 0.000 0.224 281 S C 1.754 176.389 174.600 0.058 0.000 1.035 281 S CA 0.973 59.141 58.200 -0.053 0.000 0.953 281 S CB -0.265 62.921 63.200 -0.023 0.000 0.810 281 S HN 0.320 nan 8.310 nan 0.000 0.497 282 T N 0.792 115.332 114.554 -0.024 0.000 3.332 282 T HA 0.641 4.991 4.350 0.000 0.000 0.246 282 T C 1.000 175.659 174.700 -0.070 0.000 0.943 282 T CA 0.282 62.360 62.100 -0.036 0.000 0.922 282 T CB -0.576 68.250 68.868 -0.070 0.000 1.086 282 T HN 0.471 nan 8.240 nan 0.000 0.590 283 A N 0.359 123.192 122.820 0.020 0.000 2.014 283 A HA 0.170 4.490 4.320 0.000 0.000 0.210 283 A C 1.547 179.198 177.584 0.113 0.000 1.188 283 A CA 0.988 53.018 52.037 -0.011 0.000 0.731 283 A CB -0.557 18.348 19.000 -0.159 0.000 0.858 283 A HN 0.899 nan 8.150 nan 0.000 0.464 284 H N 0.819 119.866 119.070 -0.039 0.000 2.296 284 H HA 0.034 4.590 4.556 -0.000 0.000 0.291 284 H C 1.411 176.757 175.328 0.029 0.000 1.074 284 H CA 0.239 56.287 56.048 -0.000 0.000 1.176 284 H CB -0.866 28.892 29.762 -0.007 0.000 1.357 284 H HN 0.441 nan 8.280 nan 0.000 0.520 285 A N 0.728 123.476 122.820 -0.121 0.000 2.555 285 A HA 0.269 4.589 4.320 0.000 0.000 0.233 285 A C 1.166 178.755 177.584 0.009 0.000 1.060 285 A CA 0.580 52.575 52.037 -0.070 0.000 0.759 285 A CB 0.050 18.946 19.000 -0.173 0.000 0.995 285 A HN 0.854 nan 8.150 nan 0.000 0.506 286 V N 1.301 121.273 119.914 0.096 0.000 5.292 286 V HA -0.188 3.932 4.120 0.000 0.000 0.298 286 V C 1.584 177.893 176.094 0.359 0.000 0.378 286 V CA 1.029 63.445 62.300 0.194 0.000 0.746 286 V CB -2.515 29.340 31.823 0.052 0.000 0.608 286 V HN 3.079 nan 8.190 nan 0.000 1.432 287 G N -0.944 108.015 108.800 0.264 0.000 2.594 287 G HA2 -0.017 3.943 3.960 0.000 0.000 0.297 287 G HA3 -0.017 3.943 3.960 0.000 0.000 0.297 287 G C 0.565 175.561 174.900 0.160 0.000 1.273 287 G CA 0.916 46.136 45.100 0.200 0.000 0.974 287 G HN 1.910 nan 8.290 nan 0.000 0.552 288 V N -1.191 118.794 119.914 0.118 0.000 0.732 288 V HA 0.149 4.269 4.120 0.000 0.000 0.098 288 V C 2.881 179.052 176.094 0.128 0.000 0.768 288 V CA 4.050 66.428 62.300 0.130 0.000 3.093 288 V CB -1.379 30.526 31.823 0.136 0.000 0.237 288 V HN 3.248 nan 8.190 nan 0.000 0.066 289 G N -0.312 108.574 108.800 0.144 0.000 3.700 289 G HA2 -0.219 3.741 3.960 0.000 0.000 0.211 289 G HA3 -0.219 3.741 3.960 0.000 0.000 0.211 289 G C 0.213 175.190 174.900 0.128 0.000 1.777 289 G CA 0.748 45.913 45.100 0.108 0.000 1.460 289 G HN 1.802 nan 8.290 nan 0.000 0.615 290 N N 2.047 120.810 118.700 0.106 0.000 2.314 290 N HA 0.195 4.935 4.740 0.000 0.000 0.200 290 N C 1.847 177.422 175.510 0.108 0.000 1.135 290 N CA 0.953 54.061 53.050 0.096 0.000 0.835 290 N CB 0.350 38.872 38.487 0.058 0.000 0.989 290 N HN 0.960 nan 8.380 nan 0.000 0.478 291 I N -4.910 115.744 120.570 0.141 0.000 4.139 291 I HA 0.250 4.420 4.170 0.000 0.000 0.335 291 I C 1.842 178.050 176.117 0.152 0.000 1.327 291 I CA -0.634 60.741 61.300 0.126 0.000 1.112 291 I CB -0.153 37.925 38.000 0.130 0.000 1.058 291 I HN -0.260 nan 8.210 nan 0.000 0.396 292 Y N 3.180 123.522 120.300 0.070 0.000 2.030 292 Y HA -0.306 4.244 4.550 0.000 0.000 0.274 292 Y C 2.184 178.120 175.900 0.059 0.000 1.153 292 Y CA 2.351 60.492 58.100 0.067 0.000 1.115 292 Y CB -0.311 38.179 38.460 0.049 0.000 0.969 292 Y HN 0.221 nan 8.280 nan 0.000 0.488 293 D N -0.295 120.153 120.400 0.079 0.000 2.116 293 D HA -0.227 4.413 4.640 0.000 0.000 0.193 293 D C 2.304 178.561 176.300 -0.070 0.000 0.998 293 D CA 1.809 55.798 54.000 -0.019 0.000 0.836 293 D CB -0.425 40.420 40.800 0.075 0.000 0.951 293 D HN 0.281 nan 8.370 nan 0.000 0.449 294 R N 0.628 121.118 120.500 -0.017 0.000 2.075 294 R HA -0.079 4.261 4.340 0.000 0.000 0.232 294 R C 2.397 178.677 176.300 -0.034 0.000 1.126 294 R CA 0.596 56.687 56.100 -0.016 0.000 0.963 294 R CB -0.414 29.892 30.300 0.011 0.000 0.858 294 R HN -0.026 nan 8.270 nan 0.000 0.435 295 V N 0.609 120.505 119.914 -0.030 0.000 2.287 295 V HA -0.263 3.857 4.120 0.000 0.000 0.248 295 V C 2.094 178.149 176.094 -0.065 0.000 1.053 295 V CA 1.669 63.964 62.300 -0.009 0.000 1.027 295 V CB -0.460 31.418 31.823 0.092 0.000 0.646 295 V HN 0.258 nan 8.190 nan 0.000 0.447 296 L N 0.683 121.801 121.223 -0.175 0.000 2.017 296 L HA -0.149 4.191 4.340 0.000 0.000 0.208 296 L C 2.762 179.571 176.870 -0.102 0.000 1.073 296 L CA 2.554 57.285 54.840 -0.182 0.000 0.745 296 L CB -0.880 40.980 42.059 -0.332 0.000 0.894 296 L HN 0.571 nan 8.230 nan 0.000 0.432 297 S N -1.681 113.967 115.700 -0.088 0.000 2.387 297 S HA -0.096 4.374 4.470 0.000 0.000 0.226 297 S C 1.618 176.195 174.600 -0.038 0.000 1.026 297 S CA 0.939 59.108 58.200 -0.051 0.000 0.972 297 S CB -0.391 62.786 63.200 -0.039 0.000 0.814 297 S HN 0.575 nan 8.310 nan 0.000 0.477 298 E N 0.452 120.631 120.200 -0.036 0.000 2.415 298 E HA 0.294 4.644 4.350 0.000 0.000 0.197 298 E C 1.522 178.104 176.600 -0.031 0.000 1.007 298 E CA 0.178 56.561 56.400 -0.029 0.000 0.890 298 E CB 0.122 29.808 29.700 -0.024 0.000 0.891 298 E HN 0.475 nan 8.360 nan 0.000 0.496 299 L N -0.462 120.741 121.223 -0.034 0.000 2.777 299 L HA 0.061 4.401 4.340 0.000 0.000 0.172 299 L C 2.238 179.088 176.870 -0.033 0.000 1.179 299 L CA 0.123 54.943 54.840 -0.034 0.000 0.859 299 L CB -0.408 41.628 42.059 -0.038 0.000 1.269 299 L HN -0.086 nan 8.230 nan 0.000 0.511 300 V N 1.230 121.125 119.914 -0.032 0.000 2.220 300 V HA -0.337 3.783 4.120 0.000 0.000 0.250 300 V C 2.283 178.351 176.094 -0.043 0.000 1.056 300 V CA 2.355 64.634 62.300 -0.035 0.000 1.016 300 V CB -0.814 30.990 31.823 -0.033 0.000 0.639 300 V HN 0.473 nan 8.190 nan 0.000 0.446 301 N N -0.095 118.581 118.700 -0.040 0.000 2.104 301 N HA -0.199 4.541 4.740 0.000 0.000 0.190 301 N C 1.814 177.306 175.510 -0.029 0.000 1.024 301 N CA 1.558 54.588 53.050 -0.033 0.000 0.853 301 N CB -0.436 38.033 38.487 -0.030 0.000 1.008 301 N HN 0.391 nan 8.380 nan 0.000 0.424 302 K N 0.905 121.288 120.400 -0.029 0.000 2.026 302 K HA 0.092 4.412 4.320 0.000 0.000 0.208 302 K C 2.069 178.654 176.600 -0.025 0.000 1.048 302 K CA 1.051 57.323 56.287 -0.024 0.000 0.929 302 K CB -0.207 32.279 32.500 -0.024 0.000 0.713 302 K HN 0.135 nan 8.250 nan 0.000 0.439 303 M N 0.013 119.594 119.600 -0.032 0.000 2.159 303 M HA -0.169 4.311 4.480 0.000 0.000 0.263 303 M C 2.180 178.447 176.300 -0.054 0.000 1.063 303 M CA 1.530 56.807 55.300 -0.038 0.000 1.110 303 M CB -0.190 32.377 32.600 -0.055 0.000 1.374 303 M HN 0.071 nan 8.290 nan 0.000 0.411 304 K N 1.003 121.368 120.400 -0.057 0.000 1.985 304 K HA -0.204 4.116 4.320 0.000 0.000 0.210 304 K C 1.703 178.288 176.600 -0.026 0.000 1.047 304 K CA 1.903 58.159 56.287 -0.051 0.000 0.932 304 K CB -0.093 32.381 32.500 -0.044 0.000 0.716 304 K HN 0.480 nan 8.250 nan 0.000 0.439 305 E N 0.018 120.207 120.200 -0.018 0.000 2.515 305 E HA -0.173 4.177 4.350 0.000 0.000 0.201 305 E C 1.672 178.273 176.600 0.002 0.000 1.071 305 E CA 0.736 57.133 56.400 -0.006 0.000 0.880 305 E CB -0.034 29.662 29.700 -0.006 0.000 0.828 305 E HN 0.322 nan 8.360 nan 0.000 0.540 306 M N 0.639 120.238 119.600 -0.002 0.000 2.367 306 M HA 0.106 4.586 4.480 0.000 0.000 0.256 306 M C -0.549 175.762 176.300 0.019 0.000 1.091 306 M CA 0.124 55.426 55.300 0.004 0.000 1.049 306 M CB 0.695 33.292 32.600 -0.006 0.000 1.406 306 M HN -0.170 nan 8.290 nan 0.000 0.498 307 K N 1.413 121.824 120.400 0.019 0.000 3.150 307 K HA -0.186 4.134 4.320 0.000 0.000 0.267 307 K C -0.278 176.362 176.600 0.066 0.000 1.028 307 K CA 0.724 57.036 56.287 0.042 0.000 0.753 307 K CB -2.555 29.994 32.500 0.082 0.000 1.288 307 K HN 0.609 nan 8.250 nan 0.000 0.473 308 M N 2.206 121.835 119.600 0.048 0.000 2.246 308 M HA -0.016 4.464 4.480 0.000 0.000 0.350 308 M C 0.425 176.860 176.300 0.225 0.000 1.406 308 M CA 0.329 55.697 55.300 0.112 0.000 1.089 308 M CB 0.339 33.009 32.600 0.116 0.000 1.782 308 M HN 0.275 nan 8.290 nan 0.000 0.457 309 D N 4.786 125.328 120.400 0.237 0.000 2.277 309 D HA 0.242 4.882 4.640 0.000 0.000 0.250 309 D C 0.365 176.761 176.300 0.160 0.000 1.032 309 D CA -0.610 53.544 54.000 0.255 0.000 0.947 309 D CB 0.842 41.776 40.800 0.223 0.000 1.159 309 D HN 0.436 nan 8.370 nan 0.000 0.460 310 K N 0.458 120.903 120.400 0.076 0.000 2.228 310 K HA -0.121 4.199 4.320 0.000 0.000 0.205 310 K C 1.662 178.182 176.600 -0.132 0.000 1.045 310 K CA 1.408 57.612 56.287 -0.139 0.000 0.931 310 K CB -0.681 31.781 32.500 -0.064 0.000 0.727 310 K HN 0.586 nan 8.250 nan 0.000 0.458 311 T N 1.008 115.499 114.554 -0.107 0.000 2.812 311 T HA -0.081 4.269 4.350 0.000 0.000 0.264 311 T C 1.776 176.322 174.700 -0.256 0.000 1.042 311 T CA 1.122 63.072 62.100 -0.250 0.000 1.140 311 T CB -0.018 68.534 68.868 -0.527 0.000 0.870 311 T HN 0.365 nan 8.240 nan 0.000 0.445 312 E N 0.670 120.782 120.200 -0.147 0.000 2.047 312 E HA -0.066 4.284 4.350 0.000 0.000 0.191 312 E C 2.105 178.677 176.600 -0.047 0.000 0.987 312 E CA 0.708 57.083 56.400 -0.042 0.000 0.799 312 E CB -0.252 29.493 29.700 0.076 0.000 0.752 312 E HN 0.180 nan 8.360 nan 0.000 0.449 313 L N 0.803 121.968 121.223 -0.096 0.000 2.012 313 L HA -0.118 4.222 4.340 0.000 0.000 0.210 313 L C 2.212 178.998 176.870 -0.140 0.000 1.073 313 L CA 2.362 57.101 54.840 -0.168 0.000 0.748 313 L CB -0.998 40.798 42.059 -0.439 0.000 0.891 313 L HN 0.151 nan 8.230 nan 0.000 0.431 314 G N -1.362 107.369 108.800 -0.114 0.000 2.469 314 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 314 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 314 G C 1.577 176.516 174.900 0.064 0.000 1.150 314 G CA 1.130 46.238 45.100 0.013 0.000 0.763 314 G HN 0.561 nan 8.290 nan 0.000 0.561 315 C N 0.139 119.442 119.300 0.005 0.000 2.446 315 C HA 0.134 4.594 4.460 0.000 0.000 0.277 315 C C 2.918 177.946 174.990 0.062 0.000 1.275 315 C CA 0.439 59.483 59.018 0.042 0.000 1.727 315 C CB -1.063 26.701 27.740 0.041 0.000 2.010 315 C HN 0.432 nan 8.230 nan 0.000 0.486 316 L N 0.430 121.672 121.223 0.033 0.000 2.017 316 L HA -0.172 4.168 4.340 0.000 0.000 0.208 316 L C 2.871 179.739 176.870 -0.003 0.000 1.073 316 L CA 1.609 56.462 54.840 0.021 0.000 0.745 316 L CB -0.723 41.329 42.059 -0.011 0.000 0.894 316 L HN 0.357 nan 8.230 nan 0.000 0.432 317 R N 0.020 120.493 120.500 -0.046 0.000 2.096 317 R HA -0.121 4.219 4.340 0.000 0.000 0.235 317 R C 2.428 178.805 176.300 0.128 0.000 1.127 317 R CA 1.283 57.315 56.100 -0.112 0.000 0.968 317 R CB -0.485 29.550 30.300 -0.442 0.000 0.861 317 R HN 0.358 nan 8.270 nan 0.000 0.440 318 A N 1.172 124.140 122.820 0.246 0.000 1.969 318 A HA -0.110 4.210 4.320 0.000 0.000 0.218 318 A C 2.122 179.733 177.584 0.045 0.000 1.169 318 A CA 1.062 53.188 52.037 0.148 0.000 0.635 318 A CB -0.391 18.657 19.000 0.080 0.000 0.810 318 A HN 0.169 nan 8.150 nan 0.000 0.445 319 I N -0.333 120.269 120.570 0.054 0.000 2.179 319 I HA -0.258 3.912 4.170 0.000 0.000 0.242 319 I C 2.274 178.414 176.117 0.038 0.000 1.088 319 I CA 1.296 62.610 61.300 0.023 0.000 1.357 319 I CB -0.321 37.709 38.000 0.050 0.000 1.051 319 I HN 0.302 nan 8.210 nan 0.000 0.409 320 I N 0.159 120.744 120.570 0.026 0.000 2.208 320 I HA -0.319 3.851 4.170 0.000 0.000 0.245 320 I C 2.532 178.657 176.117 0.013 0.000 1.097 320 I CA 1.236 62.544 61.300 0.012 0.000 1.363 320 I CB -0.333 37.648 38.000 -0.032 0.000 1.051 320 I HN 0.255 nan 8.210 nan 0.000 0.413 321 L N 0.398 121.611 121.223 -0.016 0.000 2.017 321 L HA -0.184 4.156 4.340 0.000 0.000 0.208 321 L C 1.122 177.938 176.870 -0.091 0.000 1.073 321 L CA 1.804 56.581 54.840 -0.105 0.000 0.745 321 L CB -0.754 41.139 42.059 -0.276 0.000 0.894 321 L HN 0.163 nan 8.230 nan 0.000 0.432 322 Y N 0.691 121.005 120.300 0.023 0.000 2.830 322 Y HA 0.140 4.690 4.550 0.000 0.000 0.371 322 Y C 0.408 176.312 175.900 0.006 0.000 1.246 322 Y CA -0.680 57.429 58.100 0.015 0.000 1.890 322 Y CB -0.593 37.849 38.460 -0.031 0.000 1.995 322 Y HN 0.183 nan 8.280 nan 0.000 0.430 323 N N 3.689 122.489 118.700 0.168 0.000 2.521 323 N HA 0.096 4.836 4.740 0.000 0.000 0.236 323 N C -1.772 173.804 175.510 0.110 0.000 1.067 323 N CA -2.353 50.766 53.050 0.115 0.000 0.939 323 N CB 1.091 39.631 38.487 0.088 0.000 1.201 323 N HN 0.187 nan 8.380 nan 0.000 0.511 324 P HA -0.050 nan 4.420 nan 0.000 0.228 324 P C -0.066 177.269 177.300 0.058 0.000 1.151 324 P CA 0.898 64.039 63.100 0.068 0.000 0.770 324 P CB 0.597 32.324 31.700 0.045 0.000 0.786 325 D N -0.484 119.952 120.400 0.060 0.000 2.339 325 D HA 0.053 4.693 4.640 0.000 0.000 0.217 325 D C 0.550 176.880 176.300 0.049 0.000 1.050 325 D CA 0.038 54.067 54.000 0.049 0.000 0.856 325 D CB 0.472 41.299 40.800 0.045 0.000 0.922 325 D HN 0.035 nan 8.370 nan 0.000 0.518 326 V N 2.128 122.078 119.914 0.060 0.000 2.694 326 V HA -0.059 4.061 4.120 0.000 0.000 0.306 326 V C 1.104 177.228 176.094 0.051 0.000 1.054 326 V CA 0.205 62.542 62.300 0.060 0.000 1.161 326 V CB 0.565 32.434 31.823 0.078 0.000 0.916 326 V HN -0.031 nan 8.190 nan 0.000 0.490 327 R N 3.029 123.554 120.500 0.043 0.000 2.539 327 R HA 0.451 4.791 4.340 0.000 0.000 0.275 327 R C 1.310 177.632 176.300 0.036 0.000 1.077 327 R CA 0.508 56.629 56.100 0.035 0.000 1.097 327 R CB 0.537 30.854 30.300 0.027 0.000 1.018 327 R HN 1.105 nan 8.270 nan 0.000 0.483 328 G N 1.643 110.460 108.800 0.029 0.000 2.176 328 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 328 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 328 G C 0.027 174.945 174.900 0.029 0.000 0.979 328 G CA -0.245 44.871 45.100 0.027 0.000 0.641 328 G HN 0.477 nan 8.290 nan 0.000 0.530 329 I N 0.915 121.506 120.570 0.035 0.000 2.529 329 I HA 0.407 4.577 4.170 0.000 0.000 0.284 329 I C 1.423 177.555 176.117 0.025 0.000 1.082 329 I CA -0.310 61.012 61.300 0.037 0.000 1.406 329 I CB 0.911 38.943 38.000 0.053 0.000 1.405 329 I HN -0.015 nan 8.210 nan 0.000 0.548 330 K N 3.198 123.608 120.400 0.017 0.000 2.063 330 K HA 0.164 4.484 4.320 0.000 0.000 0.204 330 K C 0.994 177.597 176.600 0.004 0.000 1.039 330 K CA 0.880 57.171 56.287 0.008 0.000 0.957 330 K CB -0.395 32.105 32.500 0.001 0.000 0.764 330 K HN 0.586 nan 8.250 nan 0.000 0.447 331 S N 2.581 118.283 115.700 0.003 0.000 3.593 331 S HA 0.032 4.502 4.470 0.000 0.000 0.224 331 S C 1.640 176.238 174.600 -0.002 0.000 1.333 331 S CA -0.261 57.935 58.200 -0.006 0.000 1.164 331 S CB -0.756 62.436 63.200 -0.012 0.000 1.281 331 S HN -0.023 nan 8.310 nan 0.000 0.457 332 V N 2.675 122.591 119.914 0.004 0.000 2.215 332 V HA -0.356 3.764 4.120 0.000 0.000 0.249 332 V C 2.831 178.920 176.094 -0.009 0.000 1.054 332 V CA 2.347 64.652 62.300 0.008 0.000 1.012 332 V CB -0.880 30.949 31.823 0.010 0.000 0.639 332 V HN 0.742 nan 8.190 nan 0.000 0.448 333 Q N 0.304 120.094 119.800 -0.017 0.000 2.152 333 Q HA -0.324 4.016 4.340 0.000 0.000 0.206 333 Q C 2.039 178.005 176.000 -0.057 0.000 0.985 333 Q CA 2.209 57.994 55.803 -0.029 0.000 0.863 333 Q CB -0.534 28.189 28.738 -0.025 0.000 0.904 333 Q HN 0.716 nan 8.270 nan 0.000 0.422 334 E N 1.456 121.618 120.200 -0.063 0.000 2.077 334 E HA -0.146 4.204 4.350 0.000 0.000 0.193 334 E C 1.945 178.448 176.600 -0.162 0.000 0.989 334 E CA 1.547 57.885 56.400 -0.103 0.000 0.800 334 E CB -0.128 29.524 29.700 -0.080 0.000 0.746 334 E HN 0.255 nan 8.360 nan 0.000 0.452 335 V N 0.776 120.621 119.914 -0.116 0.000 2.358 335 V HA -0.189 3.931 4.120 0.000 0.000 0.246 335 V C 2.411 178.411 176.094 -0.157 0.000 1.047 335 V CA 1.930 64.142 62.300 -0.148 0.000 1.035 335 V CB -0.723 31.120 31.823 0.032 0.000 0.658 335 V HN 0.329 nan 8.190 nan 0.000 0.452 336 E N 0.584 120.737 120.200 -0.079 0.000 2.058 336 E HA -0.274 4.076 4.350 0.000 0.000 0.194 336 E C 2.150 178.692 176.600 -0.097 0.000 0.997 336 E CA 2.032 58.399 56.400 -0.054 0.000 0.801 336 E CB -0.493 29.197 29.700 -0.016 0.000 0.746 336 E HN 0.464 nan 8.360 nan 0.000 0.450 337 M N -0.062 119.463 119.600 -0.124 0.000 2.117 337 M HA -0.131 4.349 4.480 0.000 0.000 0.262 337 M C 2.024 178.196 176.300 -0.213 0.000 1.065 337 M CA 1.432 56.649 55.300 -0.137 0.000 1.114 337 M CB -0.289 32.231 32.600 -0.134 0.000 1.361 337 M HN 0.263 nan 8.290 nan 0.000 0.408 338 L N -0.433 120.583 121.223 -0.345 0.000 2.083 338 L HA -0.213 4.127 4.340 0.000 0.000 0.209 338 L C 2.798 179.450 176.870 -0.363 0.000 1.083 338 L CA 1.296 55.844 54.840 -0.488 0.000 0.752 338 L CB -0.801 40.652 42.059 -1.009 0.000 0.899 338 L HN 0.389 nan 8.230 nan 0.000 0.433 339 R N 0.486 120.799 120.500 -0.313 0.000 2.066 339 R HA -0.154 4.186 4.340 0.000 0.000 0.232 339 R C 2.139 178.171 176.300 -0.448 0.000 1.131 339 R CA 1.431 57.354 56.100 -0.294 0.000 0.955 339 R CB -0.055 30.099 30.300 -0.243 0.000 0.851 339 R HN 0.415 nan 8.270 nan 0.000 0.432 340 E N 0.423 120.483 120.200 -0.233 0.000 2.118 340 E HA -0.214 4.136 4.350 0.000 0.000 0.195 340 E C 1.952 178.559 176.600 0.011 0.000 0.992 340 E CA 1.248 57.640 56.400 -0.013 0.000 0.804 340 E CB 0.004 29.747 29.700 0.073 0.000 0.741 340 E HN 0.379 nan 8.360 nan 0.000 0.458 341 K N 0.564 120.927 120.400 -0.062 0.000 2.097 341 K HA -0.088 4.232 4.320 0.000 0.000 0.206 341 K C 2.166 178.769 176.600 0.005 0.000 1.049 341 K CA 0.953 57.224 56.287 -0.028 0.000 0.933 341 K CB -0.086 32.370 32.500 -0.073 0.000 0.717 341 K HN 0.159 nan 8.250 nan 0.000 0.442 342 I N 0.070 120.614 120.570 -0.042 0.000 2.394 342 I HA -0.248 3.922 4.170 0.000 0.000 0.251 342 I C 1.852 178.040 176.117 0.118 0.000 1.136 342 I CA 1.009 62.314 61.300 0.008 0.000 1.425 342 I CB -0.322 37.664 38.000 -0.025 0.000 1.079 342 I HN 0.078 nan 8.210 nan 0.000 0.425 343 Y N 1.415 121.797 120.300 0.137 0.000 2.114 343 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 343 Y C 2.724 178.726 175.900 0.171 0.000 1.143 343 Y CA 1.090 59.327 58.100 0.229 0.000 1.135 343 Y CB -1.506 37.083 38.460 0.216 0.000 0.980 343 Y HN 0.106 nan 8.280 nan 0.000 0.499 344 G N -0.399 108.551 108.800 0.250 0.000 2.476 344 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 344 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 344 G C 1.897 176.829 174.900 0.053 0.000 1.164 344 G CA 1.623 46.782 45.100 0.098 0.000 0.768 344 G HN 0.296 nan 8.290 nan 0.000 0.560 345 V N 0.671 120.635 119.914 0.083 0.000 2.261 345 V HA -0.143 3.977 4.120 0.000 0.000 0.246 345 V C 2.684 178.845 176.094 0.112 0.000 1.047 345 V CA 1.742 64.090 62.300 0.079 0.000 1.015 345 V CB -0.518 31.345 31.823 0.067 0.000 0.642 345 V HN 0.356 nan 8.190 nan 0.000 0.446 346 L N 0.736 122.054 121.223 0.158 0.000 2.093 346 L HA -0.146 4.194 4.340 0.000 0.000 0.208 346 L C 2.444 179.375 176.870 0.101 0.000 1.085 346 L CA 2.466 57.444 54.840 0.231 0.000 0.755 346 L CB -0.736 41.543 42.059 0.367 0.000 0.904 346 L HN 0.566 nan 8.230 nan 0.000 0.435 347 E N -0.146 119.916 120.200 -0.230 0.000 2.051 347 E HA -0.306 4.044 4.350 0.000 0.000 0.192 347 E C 2.071 178.445 176.600 -0.376 0.000 0.991 347 E CA 1.740 57.573 56.400 -0.945 0.000 0.799 347 E CB -0.416 28.725 29.700 -0.931 0.000 0.748 347 E HN 0.551 nan 8.360 nan 0.000 0.449 348 E N -0.548 119.562 120.200 -0.149 0.000 2.051 348 E HA -0.225 4.125 4.350 0.000 0.000 0.192 348 E C 2.000 178.609 176.600 0.014 0.000 0.991 348 E CA 1.513 57.879 56.400 -0.055 0.000 0.799 348 E CB -0.775 28.924 29.700 -0.003 0.000 0.748 348 E HN 0.535 nan 8.360 nan 0.000 0.449 349 Y N 1.045 121.327 120.300 -0.031 0.000 2.165 349 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 349 Y C 2.394 178.317 175.900 0.039 0.000 1.155 349 Y CA 2.799 60.909 58.100 0.017 0.000 1.164 349 Y CB -0.762 37.724 38.460 0.044 0.000 0.978 349 Y HN 0.278 nan 8.280 nan 0.000 0.513 350 T N -0.758 113.846 114.554 0.083 0.000 2.857 350 T HA -0.192 4.158 4.350 0.000 0.000 0.266 350 T C 1.869 176.557 174.700 -0.020 0.000 1.048 350 T CA 1.246 63.365 62.100 0.031 0.000 1.139 350 T CB -0.577 68.368 68.868 0.128 0.000 0.874 350 T HN 0.602 nan 8.240 nan 0.000 0.455 351 R N 1.866 122.330 120.500 -0.059 0.000 2.096 351 R HA -0.070 4.270 4.340 0.000 0.000 0.235 351 R C 2.528 178.796 176.300 -0.054 0.000 1.127 351 R CA 1.925 57.995 56.100 -0.049 0.000 0.968 351 R CB -1.503 28.754 30.300 -0.072 0.000 0.861 351 R HN 0.576 nan 8.270 nan 0.000 0.440 352 T N -1.720 112.778 114.554 -0.093 0.000 3.014 352 T HA -0.040 4.310 4.350 0.000 0.000 0.263 352 T C 2.017 176.625 174.700 -0.152 0.000 1.078 352 T CA 1.032 63.068 62.100 -0.107 0.000 1.135 352 T CB -0.106 68.701 68.868 -0.102 0.000 0.895 352 T HN 0.499 nan 8.240 nan 0.000 0.480 353 T N -1.306 113.120 114.554 -0.214 0.000 3.054 353 T HA 0.106 4.456 4.350 0.000 0.000 0.259 353 T C 0.358 174.958 174.700 -0.167 0.000 1.092 353 T CA 0.306 62.273 62.100 -0.223 0.000 1.121 353 T CB -0.293 68.341 68.868 -0.390 0.000 0.912 353 T HN 0.548 nan 8.240 nan 0.000 0.489 354 H N 0.793 119.795 119.070 -0.114 0.000 2.514 354 H HA 0.380 4.936 4.556 0.000 0.000 0.226 354 H C -2.496 172.808 175.328 -0.039 0.000 1.421 354 H CA -1.723 54.293 56.048 -0.053 0.000 1.394 354 H CB 1.249 30.999 29.762 -0.019 0.000 1.701 354 H HN 0.178 nan 8.280 nan 0.000 0.515 355 P HA -0.118 nan 4.420 nan 0.000 0.230 355 P C 1.495 178.809 177.300 0.023 0.000 1.158 355 P CA 0.813 63.919 63.100 0.010 0.000 0.769 355 P CB 0.480 32.169 31.700 -0.019 0.000 0.807 356 N N 0.150 118.870 118.700 0.034 0.000 2.424 356 N HA -0.079 4.661 4.740 0.000 0.000 0.178 356 N C 0.171 175.717 175.510 0.061 0.000 1.060 356 N CA 0.569 53.640 53.050 0.035 0.000 0.901 356 N CB 0.255 38.753 38.487 0.018 0.000 0.979 356 N HN 0.143 nan 8.380 nan 0.000 0.451 357 E N 0.686 120.945 120.200 0.098 0.000 2.489 357 E HA 0.251 4.601 4.350 0.000 0.000 0.232 357 E C -2.009 174.633 176.600 0.070 0.000 0.990 357 E CA -2.096 54.357 56.400 0.088 0.000 0.768 357 E CB 1.348 31.119 29.700 0.117 0.000 1.270 357 E HN 0.124 nan 8.360 nan 0.000 0.423 358 P HA -0.112 nan 4.420 nan 0.000 0.215 358 P C 1.216 178.557 177.300 0.069 0.000 1.153 358 P CA 1.030 64.162 63.100 0.053 0.000 0.853 358 P CB 0.281 32.005 31.700 0.039 0.000 0.788 359 G N -0.498 108.335 108.800 0.054 0.000 2.598 359 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 359 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 359 G C 1.650 176.584 174.900 0.057 0.000 1.131 359 G CA 0.322 45.452 45.100 0.050 0.000 0.785 359 G HN 0.123 nan 8.290 nan 0.000 0.539 360 R N 0.147 120.679 120.500 0.054 0.000 2.159 360 R HA -0.242 4.098 4.340 0.000 0.000 0.249 360 R C 2.031 178.399 176.300 0.112 0.000 1.136 360 R CA 1.897 58.016 56.100 0.031 0.000 0.951 360 R CB -1.010 29.275 30.300 -0.025 0.000 0.876 360 R HN 0.296 nan 8.270 nan 0.000 0.440 361 F N 0.435 120.377 119.950 -0.013 0.000 2.043 361 F HA -0.172 4.355 4.527 0.000 0.000 0.297 361 F C 2.167 177.964 175.800 -0.005 0.000 1.121 361 F CA 1.834 59.837 58.000 0.005 0.000 1.199 361 F CB -1.216 37.791 39.000 0.011 0.000 0.968 361 F HN 0.183 nan 8.300 nan 0.000 0.478 362 A N -0.190 122.590 122.820 -0.067 0.000 1.908 362 A HA -0.272 4.048 4.320 0.000 0.000 0.218 362 A C 2.316 179.820 177.584 -0.134 0.000 1.181 362 A CA 2.003 53.927 52.037 -0.188 0.000 0.627 362 A CB -0.945 18.009 19.000 -0.076 0.000 0.818 362 A HN 0.482 nan 8.150 nan 0.000 0.445 363 K N -1.045 119.320 120.400 -0.059 0.000 2.152 363 K HA -0.142 4.178 4.320 0.000 0.000 0.206 363 K C 1.736 178.303 176.600 -0.055 0.000 1.048 363 K CA 1.252 57.511 56.287 -0.047 0.000 0.933 363 K CB -0.218 32.269 32.500 -0.022 0.000 0.721 363 K HN 0.293 nan 8.250 nan 0.000 0.447 364 L N 1.072 122.261 121.223 -0.056 0.000 2.005 364 L HA -0.102 4.238 4.340 0.000 0.000 0.207 364 L C 2.079 178.900 176.870 -0.083 0.000 1.072 364 L CA 1.536 56.352 54.840 -0.041 0.000 0.744 364 L CB -0.778 41.289 42.059 0.015 0.000 0.895 364 L HN 0.228 nan 8.230 nan 0.000 0.433 365 L N -1.217 119.900 121.223 -0.177 0.000 2.127 365 L HA -0.219 4.121 4.340 0.000 0.000 0.211 365 L C 2.125 178.921 176.870 -0.122 0.000 1.089 365 L CA 0.766 55.494 54.840 -0.186 0.000 0.757 365 L CB -0.470 41.374 42.059 -0.358 0.000 0.899 365 L HN 0.233 nan 8.230 nan 0.000 0.434 366 L N -0.416 120.740 121.223 -0.112 0.000 2.622 366 L HA -0.051 4.289 4.340 0.000 0.000 0.233 366 L C 2.182 179.019 176.870 -0.055 0.000 1.156 366 L CA 0.020 54.813 54.840 -0.078 0.000 0.866 366 L CB -0.369 41.648 42.059 -0.069 0.000 0.980 366 L HN 0.242 nan 8.230 nan 0.000 0.448 367 R N -0.192 120.277 120.500 -0.052 0.000 2.246 367 R HA 0.096 4.436 4.340 0.000 0.000 0.199 367 R C 2.028 178.303 176.300 -0.041 0.000 0.984 367 R CA 0.532 56.608 56.100 -0.041 0.000 1.015 367 R CB -0.242 30.036 30.300 -0.035 0.000 0.930 367 R HN 0.388 nan 8.270 nan 0.000 0.475 368 L N 0.738 121.938 121.223 -0.040 0.000 2.083 368 L HA -0.093 4.247 4.340 0.000 0.000 0.209 368 L C -0.612 176.242 176.870 -0.027 0.000 1.083 368 L CA 1.371 56.193 54.840 -0.030 0.000 0.752 368 L CB -1.539 40.511 42.059 -0.016 0.000 0.899 368 L HN 0.070 nan 8.230 nan 0.000 0.433 369 P HA -0.110 nan 4.420 nan 0.000 0.216 369 P C 1.587 178.874 177.300 -0.023 0.000 1.153 369 P CA 1.584 64.671 63.100 -0.023 0.000 0.844 369 P CB 0.034 31.719 31.700 -0.026 0.000 0.787 370 A N -0.552 122.252 122.820 -0.027 0.000 1.908 370 A HA -0.190 4.130 4.320 0.000 0.000 0.218 370 A C 2.129 179.696 177.584 -0.028 0.000 1.181 370 A CA 1.470 53.492 52.037 -0.025 0.000 0.627 370 A CB -1.684 17.300 19.000 -0.028 0.000 0.818 370 A HN 0.123 nan 8.150 nan 0.000 0.445 371 L N -0.439 120.762 121.223 -0.037 0.000 2.056 371 L HA -0.082 4.258 4.340 0.000 0.000 0.207 371 L C 2.411 179.260 176.870 -0.036 0.000 1.078 371 L CA 2.293 57.104 54.840 -0.048 0.000 0.749 371 L CB -0.680 41.341 42.059 -0.064 0.000 0.901 371 L HN 0.440 nan 8.230 nan 0.000 0.433 372 R N -0.816 119.669 120.500 -0.025 0.000 2.075 372 R HA -0.082 4.258 4.340 0.000 0.000 0.232 372 R C 2.292 178.584 176.300 -0.012 0.000 1.126 372 R CA 1.920 58.010 56.100 -0.015 0.000 0.963 372 R CB -0.809 29.486 30.300 -0.008 0.000 0.858 372 R HN 0.369 nan 8.270 nan 0.000 0.435 373 S N 0.284 115.977 115.700 -0.012 0.000 2.359 373 S HA -0.101 4.369 4.470 0.000 0.000 0.224 373 S C 1.893 176.490 174.600 -0.005 0.000 1.035 373 S CA 1.600 59.795 58.200 -0.008 0.000 1.018 373 S CB -0.316 62.879 63.200 -0.008 0.000 0.876 373 S HN 0.319 nan 8.310 nan 0.000 0.448 374 I N 1.259 121.825 120.570 -0.006 0.000 2.226 374 I HA -0.153 4.017 4.170 0.000 0.000 0.245 374 I C 2.695 178.816 176.117 0.006 0.000 1.100 374 I CA 1.188 62.491 61.300 0.004 0.000 1.374 374 I CB -0.922 37.080 38.000 0.004 0.000 1.057 374 I HN 0.377 nan 8.210 nan 0.000 0.413 375 G N 1.098 109.895 108.800 -0.006 0.000 2.442 375 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 375 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 375 G C 1.715 176.609 174.900 -0.010 0.000 1.141 375 G CA 0.436 45.533 45.100 -0.005 0.000 0.763 375 G HN 0.284 nan 8.290 nan 0.000 0.554 376 L N -0.041 121.176 121.223 -0.010 0.000 2.187 376 L HA -0.035 4.305 4.340 0.000 0.000 0.213 376 L C 2.560 179.422 176.870 -0.013 0.000 1.100 376 L CA 0.796 55.627 54.840 -0.014 0.000 0.765 376 L CB -0.138 41.915 42.059 -0.010 0.000 0.904 376 L HN 0.077 nan 8.230 nan 0.000 0.437 377 K N -0.804 119.594 120.400 -0.003 0.000 2.525 377 K HA -0.007 4.313 4.320 0.000 0.000 0.192 377 K C 1.925 178.527 176.600 0.004 0.000 1.029 377 K CA 0.399 56.688 56.287 0.004 0.000 1.029 377 K CB -0.264 32.246 32.500 0.017 0.000 0.814 377 K HN 0.395 nan 8.250 nan 0.000 0.503 378 C N -0.100 119.196 119.300 -0.007 0.000 2.508 378 C HA 0.066 4.526 4.460 0.000 0.000 0.280 378 C C 1.951 176.924 174.990 -0.029 0.000 1.262 378 C CA 0.395 59.406 59.018 -0.013 0.000 1.706 378 C CB -0.605 27.121 27.740 -0.023 0.000 2.078 378 C HN 0.598 nan 8.230 nan 0.000 0.480 379 L N -0.743 120.442 121.223 -0.063 0.000 3.803 379 L HA -0.181 4.159 4.340 0.000 0.000 0.407 379 L C 0.091 176.900 176.870 -0.102 0.000 0.735 379 L CA 1.448 56.246 54.840 -0.070 0.000 2.621 379 L CB -1.917 40.122 42.059 -0.032 0.000 1.075 379 L HN 0.704 nan 8.230 nan 0.000 0.644 380 E N -1.199 118.929 120.200 -0.120 0.000 2.412 380 E HA 0.502 4.852 4.350 0.000 0.000 0.279 380 E C -0.836 175.595 176.600 -0.281 0.000 0.984 380 E CA -0.978 55.334 56.400 -0.148 0.000 0.788 380 E CB 0.862 30.644 29.700 0.137 0.000 1.277 380 E HN 0.170 nan 8.360 nan 0.000 0.455 381 H N 1.210 120.081 119.070 -0.332 0.000 2.955 381 H HA 0.168 4.724 4.556 -0.000 0.000 0.290 381 H C -0.084 175.086 175.328 -0.264 0.000 1.047 381 H CA -0.150 55.516 56.048 -0.637 0.000 1.484 381 H CB 0.244 29.073 29.762 -1.554 0.000 1.501 381 H HN 0.209 nan 8.280 nan 0.000 0.521 382 L N 4.209 125.463 121.223 0.051 0.000 2.573 382 L HA -0.198 4.142 4.340 0.000 0.000 0.290 382 L C 0.320 177.215 176.870 0.041 0.000 1.247 382 L CA 0.274 55.026 54.840 -0.147 0.000 0.876 382 L CB -0.109 41.621 42.059 -0.547 0.000 1.123 382 L HN 0.847 nan 8.230 nan 0.000 0.505 383 F N 0.462 120.582 119.950 0.282 0.000 2.987 383 F HA -0.326 4.201 4.527 -0.000 0.000 0.309 383 F C 1.121 177.010 175.800 0.149 0.000 0.724 383 F CA 0.831 58.958 58.000 0.211 0.000 1.079 383 F CB -2.609 36.515 39.000 0.206 0.000 1.432 383 F HN 0.381 nan 8.300 nan 0.000 0.351 384 F N -0.358 119.562 119.950 -0.050 0.000 2.502 384 F HA 0.072 4.599 4.527 0.000 0.000 0.298 384 F C 1.683 177.130 175.800 -0.587 0.000 1.111 384 F CA 1.084 58.840 58.000 -0.407 0.000 1.445 384 F CB -0.339 38.183 39.000 -0.797 0.000 1.081 384 F HN -0.052 nan 8.300 nan 0.000 0.558 385 F N -0.615 119.363 119.950 0.045 0.000 2.749 385 F HA 0.193 4.720 4.527 0.000 0.000 0.300 385 F C 1.697 177.463 175.800 -0.057 0.000 1.103 385 F CA 0.063 58.020 58.000 -0.071 0.000 1.342 385 F CB -0.394 38.620 39.000 0.023 0.000 1.098 385 F HN -0.270 nan 8.300 nan 0.000 0.586 386 K N 0.678 121.139 120.400 0.101 0.000 2.444 386 K HA 0.221 4.541 4.320 0.000 0.000 0.193 386 K C 0.562 177.158 176.600 -0.007 0.000 1.024 386 K CA 0.197 56.525 56.287 0.069 0.000 1.077 386 K CB -0.007 32.548 32.500 0.092 0.000 0.833 386 K HN 0.284 nan 8.250 nan 0.000 0.517 387 L N 1.927 123.090 121.223 -0.101 0.000 2.436 387 L HA 0.251 4.591 4.340 0.000 0.000 0.265 387 L C 0.822 177.618 176.870 -0.124 0.000 1.168 387 L CA -0.647 54.102 54.840 -0.151 0.000 0.815 387 L CB 0.448 42.277 42.059 -0.383 0.000 1.109 387 L HN 0.043 nan 8.230 nan 0.000 0.462 388 I N -0.162 120.361 120.570 -0.078 0.000 2.588 388 I HA 0.503 4.673 4.170 0.000 0.000 0.283 388 I C 0.908 176.992 176.117 -0.055 0.000 1.119 388 I CA -0.280 60.986 61.300 -0.055 0.000 1.419 388 I CB 0.108 38.082 38.000 -0.044 0.000 1.394 388 I HN 0.763 nan 8.210 nan 0.000 0.562 389 G N 4.611 113.389 108.800 -0.037 0.000 2.740 389 G HA2 -0.262 3.698 3.960 0.000 0.000 0.250 389 G HA3 -0.262 3.698 3.960 0.000 0.000 0.250 389 G C -0.699 174.180 174.900 -0.036 0.000 1.358 389 G CA 0.183 45.271 45.100 -0.020 0.000 0.897 389 G HN 1.094 nan 8.290 nan 0.000 0.567 390 D N -1.128 119.272 120.400 0.000 0.000 2.198 390 D HA 0.610 5.250 4.640 0.000 0.000 0.247 390 D C -0.557 175.776 176.300 0.055 0.000 1.010 390 D CA 0.343 54.354 54.000 0.018 0.000 0.880 390 D CB 1.682 42.510 40.800 0.047 0.000 1.209 390 D HN 1.296 nan 8.370 nan 0.000 0.451 391 V N 4.176 124.148 119.914 0.097 0.000 2.850 391 V HA 0.231 4.351 4.120 0.000 0.000 0.276 391 V C -2.758 173.518 176.094 0.304 0.000 1.467 391 V CA -1.170 61.236 62.300 0.178 0.000 0.926 391 V CB 2.056 34.000 31.823 0.203 0.000 1.131 391 V HN 0.502 nan 8.190 nan 0.000 0.453 392 P HA 0.131 nan 4.420 nan 0.000 0.266 392 P C 1.274 178.716 177.300 0.237 0.000 1.193 392 P CA -0.009 63.231 63.100 0.233 0.000 0.770 392 P CB 0.858 32.639 31.700 0.135 0.000 0.836 393 I N 2.192 122.757 120.570 -0.007 0.000 2.087 393 I HA -0.265 3.905 4.170 0.000 0.000 0.240 393 I C 1.755 177.874 176.117 0.004 0.000 1.054 393 I CA 1.948 63.082 61.300 -0.278 0.000 1.311 393 I CB -1.056 36.508 38.000 -0.726 0.000 1.024 393 I HN 0.427 nan 8.210 nan 0.000 0.402 394 D N -0.161 120.235 120.400 -0.006 0.000 2.221 394 D HA -0.150 4.490 4.640 0.000 0.000 0.204 394 D C 2.009 178.365 176.300 0.094 0.000 0.982 394 D CA 1.525 55.550 54.000 0.042 0.000 0.857 394 D CB -0.010 40.806 40.800 0.027 0.000 0.934 394 D HN 0.391 nan 8.370 nan 0.000 0.475 395 T N 0.284 114.920 114.554 0.136 0.000 2.852 395 T HA -0.071 4.279 4.350 0.000 0.000 0.256 395 T C 1.630 176.449 174.700 0.199 0.000 1.038 395 T CA 0.147 62.335 62.100 0.147 0.000 1.141 395 T CB -0.326 68.634 68.868 0.153 0.000 0.869 395 T HN 0.097 nan 8.240 nan 0.000 0.439 396 F N 2.071 122.120 119.950 0.165 0.000 2.091 396 F HA -0.090 4.437 4.527 0.000 0.000 0.299 396 F C 1.828 177.744 175.800 0.194 0.000 1.103 396 F CA 1.243 59.376 58.000 0.221 0.000 1.228 396 F CB -0.559 38.667 39.000 0.377 0.000 0.984 396 F HN 0.054 nan 8.300 nan 0.000 0.477 397 L N -0.781 120.526 121.223 0.140 0.000 2.005 397 L HA -0.251 4.089 4.340 0.000 0.000 0.207 397 L C 2.656 179.512 176.870 -0.023 0.000 1.072 397 L CA 1.143 55.999 54.840 0.028 0.000 0.744 397 L CB -0.722 41.433 42.059 0.159 0.000 0.895 397 L HN 0.186 nan 8.230 nan 0.000 0.433 398 M N 0.264 119.879 119.600 0.024 0.000 2.108 398 M HA -0.262 4.218 4.480 0.000 0.000 0.257 398 M C 2.273 178.566 176.300 -0.012 0.000 1.071 398 M CA 2.194 57.501 55.300 0.011 0.000 1.093 398 M CB -0.773 31.845 32.600 0.030 0.000 1.345 398 M HN 0.438 nan 8.290 nan 0.000 0.403 399 E N -1.596 118.590 120.200 -0.023 0.000 2.170 399 E HA -0.125 4.225 4.350 0.000 0.000 0.191 399 E C 1.959 178.523 176.600 -0.060 0.000 0.981 399 E CA 0.652 57.036 56.400 -0.027 0.000 0.830 399 E CB -0.330 29.371 29.700 0.001 0.000 0.775 399 E HN 0.379 nan 8.360 nan 0.000 0.470 400 M N 0.770 120.277 119.600 -0.156 0.000 2.229 400 M HA -0.029 4.451 4.480 0.000 0.000 0.264 400 M C 2.209 178.472 176.300 -0.061 0.000 1.063 400 M CA 1.076 56.284 55.300 -0.153 0.000 1.114 400 M CB -0.319 32.058 32.600 -0.371 0.000 1.387 400 M HN 0.227 nan 8.290 nan 0.000 0.420 401 L N -0.475 120.717 121.223 -0.051 0.000 2.478 401 L HA -0.097 4.243 4.340 0.000 0.000 0.223 401 L C 1.955 178.814 176.870 -0.018 0.000 1.140 401 L CA 0.440 55.269 54.840 -0.019 0.000 0.842 401 L CB -0.278 41.777 42.059 -0.007 0.000 0.953 401 L HN 0.274 nan 8.230 nan 0.000 0.452 402 E N 0.355 120.547 120.200 -0.014 0.000 2.435 402 E HA 0.149 4.499 4.350 0.000 0.000 0.195 402 E C 0.971 177.574 176.600 0.006 0.000 1.029 402 E CA 0.609 57.005 56.400 -0.007 0.000 0.865 402 E CB 0.428 30.126 29.700 -0.004 0.000 0.833 402 E HN 0.415 nan 8.360 nan 0.000 0.510 403 G N 1.015 109.826 108.800 0.019 0.000 2.612 403 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 403 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 403 G C -0.081 174.861 174.900 0.068 0.000 1.274 403 G CA -0.529 44.596 45.100 0.043 0.000 0.849 403 G HN -0.055 nan 8.290 nan 0.000 0.595 404 T N 1.921 116.525 114.554 0.084 0.000 2.458 404 T HA 0.388 4.738 4.350 0.000 0.000 0.213 404 T C 1.486 176.229 174.700 0.071 0.000 1.222 404 T CA 3.606 65.765 62.100 0.099 0.000 3.915 404 T CB -1.948 66.971 68.868 0.085 0.000 0.566 404 T HN 2.756 nan 8.240 nan 0.000 0.202 405 T N 0.000 114.619 114.554 0.109 0.000 3.816 405 T HA 0.000 4.350 4.350 0.000 0.000 0.228 405 T CA 0.000 62.142 62.100 0.070 0.000 1.349 405 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 405 T HN 0.000 nan 8.240 nan 0.000 0.658