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 1iv2_1_B DATA FIRST_RESID 202 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.284 176.300 -0.027 0.000 0.893 202 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 202 R CB 0.000 30.197 30.300 -0.171 0.000 0.687 203 I N 0.458 121.010 120.570 -0.030 0.000 2.689 203 I HA 0.807 4.977 4.170 -0.000 0.000 0.299 203 I C -0.773 175.359 176.117 0.026 0.000 1.059 203 I CA -0.351 60.956 61.300 0.011 0.000 1.055 203 I CB 2.366 40.373 38.000 0.013 0.000 1.243 203 I HN 0.707 nan 8.210 nan 0.000 0.425 204 G N 4.631 113.473 108.800 0.069 0.000 2.682 204 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 204 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 204 G C -2.474 172.520 174.900 0.156 0.000 1.391 204 G CA -0.339 44.819 45.100 0.096 0.000 0.990 204 G HN 0.469 nan 8.290 nan 0.000 0.501 205 Y N 1.092 121.403 120.300 0.019 0.000 2.391 205 Y HA 0.716 5.266 4.550 -0.000 0.000 0.341 205 Y C 0.120 176.035 175.900 0.025 0.000 0.965 205 Y CA -0.680 57.431 58.100 0.019 0.000 1.067 205 Y CB 2.268 40.734 38.460 0.009 0.000 1.199 205 Y HN 0.826 nan 8.280 nan 0.000 0.450 206 G N 4.422 112.859 108.800 -0.605 0.000 2.659 206 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 206 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 206 G C -1.798 172.809 174.900 -0.488 0.000 1.369 206 G CA -0.895 43.969 45.100 -0.394 0.000 0.937 206 G HN 0.577 nan 8.290 nan 0.000 0.485 207 E N -0.340 119.700 120.200 -0.267 0.000 2.369 207 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 207 E C -1.770 174.796 176.600 -0.057 0.000 0.909 207 E CA -0.759 55.535 56.400 -0.176 0.000 0.775 207 E CB 3.122 32.746 29.700 -0.128 0.000 1.270 207 E HN 0.431 nan 8.360 nan 0.000 0.445 208 D N 0.118 120.506 120.400 -0.020 0.000 2.717 208 D HA 0.377 5.017 4.640 -0.000 0.000 0.223 208 D C -1.785 174.509 176.300 -0.009 0.000 1.240 208 D CA -0.296 53.713 54.000 0.014 0.000 0.801 208 D CB 1.800 42.678 40.800 0.131 0.000 1.556 208 D HN 0.365 nan 8.370 nan 0.000 0.462 209 S N 1.838 117.481 115.700 -0.096 0.000 2.564 209 S HA 0.715 5.185 4.470 -0.000 0.000 0.274 209 S C -1.436 173.002 174.600 -0.270 0.000 1.124 209 S CA -0.734 57.426 58.200 -0.066 0.000 0.869 209 S CB 1.807 64.985 63.200 -0.035 0.000 1.105 209 S HN 0.485 nan 8.310 nan 0.000 0.472 210 H N 0.559 119.711 119.070 0.136 0.000 2.930 210 H HA 0.442 4.998 4.556 -0.000 0.000 0.371 210 H C -0.575 174.768 175.328 0.026 0.000 1.169 210 H CA -0.646 55.458 56.048 0.094 0.000 1.157 210 H CB 2.031 31.814 29.762 0.036 0.000 1.789 210 H HN 0.738 nan 8.280 nan 0.000 0.547 211 R N 2.123 122.631 120.500 0.014 0.000 2.491 211 R HA 0.265 4.605 4.340 -0.000 0.000 0.283 211 R C -0.650 175.555 176.300 -0.158 0.000 1.072 211 R CA -0.278 55.614 56.100 -0.345 0.000 1.048 211 R CB 0.326 30.473 30.300 -0.256 0.000 0.983 211 R HN 0.386 nan 8.270 nan 0.000 0.450 212 L N 3.233 124.334 121.223 -0.204 0.000 2.317 212 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 212 L C -0.357 176.454 176.870 -0.099 0.000 1.024 212 L CA -0.609 54.167 54.840 -0.107 0.000 0.810 212 L CB 1.880 43.891 42.059 -0.080 0.000 1.240 212 L HN 0.610 nan 8.230 nan 0.000 0.427 213 E N 1.191 121.350 120.200 -0.067 0.000 2.312 213 E HA 0.306 4.656 4.350 -0.000 0.000 0.267 213 E C -1.126 175.447 176.600 -0.045 0.000 0.894 213 E CA -0.709 55.660 56.400 -0.052 0.000 0.773 213 E CB 1.699 31.377 29.700 -0.038 0.000 1.241 213 E HN 0.329 nan 8.360 nan 0.000 0.432 214 E N 0.741 120.919 120.200 -0.037 0.000 2.413 214 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 214 E C 0.609 177.188 176.600 -0.034 0.000 1.015 214 E CA 0.968 57.347 56.400 -0.035 0.000 0.916 214 E CB 0.620 30.304 29.700 -0.026 0.000 0.947 214 E HN 0.835 nan 8.360 nan 0.000 0.440 215 G N 3.035 111.811 108.800 -0.040 0.000 2.159 215 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 215 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 215 G C 0.121 174.997 174.900 -0.041 0.000 0.977 215 G CA 0.171 45.249 45.100 -0.036 0.000 0.652 215 G HN 0.462 nan 8.290 nan 0.000 0.531 216 R N 0.759 121.228 120.500 -0.052 0.000 2.604 216 R HA 0.535 4.875 4.340 -0.000 0.000 0.287 216 R C -2.545 173.690 176.300 -0.109 0.000 0.970 216 R CA -2.017 54.050 56.100 -0.056 0.000 0.946 216 R CB 1.655 31.932 30.300 -0.038 0.000 1.127 216 R HN 0.111 nan 8.270 nan 0.000 0.473 217 P HA -0.008 nan 4.420 nan 0.000 0.269 217 P C -0.911 176.123 177.300 -0.443 0.000 1.209 217 P CA -0.289 62.626 63.100 -0.308 0.000 0.776 217 P CB 0.670 32.178 31.700 -0.320 0.000 0.876 218 L N 4.270 125.163 121.223 -0.550 0.000 2.305 218 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 218 L C -1.373 175.117 176.870 -0.633 0.000 1.013 218 L CA -0.705 53.866 54.840 -0.448 0.000 0.819 218 L CB 0.608 42.507 42.059 -0.268 0.000 1.227 218 L HN 0.171 nan 8.230 nan 0.000 0.417 219 Y N 5.855 126.085 120.300 -0.116 0.000 2.328 219 Y HA 0.702 5.252 4.550 0.000 0.000 0.337 219 Y C -0.552 175.275 175.900 -0.121 0.000 0.966 219 Y CA -0.661 57.367 58.100 -0.120 0.000 1.136 219 Y CB 1.479 39.866 38.460 -0.121 0.000 1.170 219 Y HN 0.425 nan 8.280 nan 0.000 0.470 220 L N 2.288 123.523 121.223 0.020 0.000 2.431 220 L HA 0.364 4.704 4.340 -0.000 0.000 0.266 220 L C -0.202 176.674 176.870 0.010 0.000 0.978 220 L CA -1.017 53.819 54.840 -0.006 0.000 0.822 220 L CB 2.143 44.178 42.059 -0.039 0.000 1.310 220 L HN 0.892 nan 8.230 nan 0.000 0.409 221 C N 2.508 121.817 119.300 0.015 0.000 4.274 221 C HA -0.149 4.311 4.460 -0.000 0.000 0.297 221 C C 1.506 176.501 174.990 0.008 0.000 1.446 221 C CA 0.747 59.778 59.018 0.021 0.000 2.016 221 C CB -2.554 25.216 27.740 0.051 0.000 1.273 221 C HN 1.373 nan 8.230 nan 0.000 0.782 222 G N -1.564 107.233 108.800 -0.005 0.000 2.195 222 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 222 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 222 G C -0.133 174.777 174.900 0.016 0.000 0.984 222 G CA 0.305 45.393 45.100 -0.020 0.000 0.633 222 G HN 0.761 nan 8.290 nan 0.000 0.525 223 L N 0.798 122.048 121.223 0.045 0.000 2.334 223 L HA 0.590 4.930 4.340 -0.000 0.000 0.276 223 L C 0.768 177.692 176.870 0.089 0.000 1.014 223 L CA -1.080 53.790 54.840 0.049 0.000 0.815 223 L CB 1.897 43.956 42.059 0.001 0.000 1.268 223 L HN 0.052 nan 8.230 nan 0.000 0.428 224 L N 4.315 125.594 121.223 0.092 0.000 2.500 224 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 224 L C -0.669 176.089 176.870 -0.187 0.000 1.149 224 L CA -0.006 54.795 54.840 -0.066 0.000 0.897 224 L CB 0.407 42.464 42.059 -0.003 0.000 1.178 224 L HN 0.425 nan 8.230 nan 0.000 0.473 225 I N 7.247 127.638 120.570 -0.299 0.000 2.362 225 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 225 I C -2.010 173.919 176.117 -0.314 0.000 0.994 225 I CA -2.755 58.314 61.300 -0.385 0.000 1.158 225 I CB 1.244 38.978 38.000 -0.444 0.000 1.315 225 I HN 0.356 nan 8.210 nan 0.000 0.451 226 P HA 0.148 nan 4.420 nan 0.000 0.264 226 P C -0.337 176.888 177.300 -0.125 0.000 1.193 226 P CA 0.251 63.270 63.100 -0.135 0.000 0.763 226 P CB 0.756 32.429 31.700 -0.045 0.000 0.810 227 S N 2.575 118.207 115.700 -0.113 0.000 2.543 227 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 227 S C -2.229 172.322 174.600 -0.081 0.000 1.149 227 S CA -0.962 57.177 58.200 -0.102 0.000 0.866 227 S CB 0.992 64.108 63.200 -0.140 0.000 1.111 227 S HN 0.256 nan 8.310 nan 0.000 0.457 228 P HA 0.155 nan 4.420 nan 0.000 0.241 228 P C 0.161 177.427 177.300 -0.057 0.000 1.191 228 P CA 0.473 63.543 63.100 -0.051 0.000 0.771 228 P CB -0.192 31.485 31.700 -0.038 0.000 0.929 229 V N -4.364 115.508 119.914 -0.071 0.000 3.114 229 V HA 0.982 5.102 4.120 -0.000 0.000 0.308 229 V C -0.490 175.547 176.094 -0.096 0.000 1.168 229 V CA -0.584 61.673 62.300 -0.072 0.000 1.015 229 V CB 1.745 33.532 31.823 -0.060 0.000 1.050 229 V HN 0.149 nan 8.190 nan 0.000 0.433 230 G N 0.271 109.019 108.800 -0.088 0.000 2.649 230 G HA2 0.823 4.783 3.960 -0.000 0.000 0.290 230 G HA3 0.823 4.783 3.960 -0.000 0.000 0.290 230 G C -0.621 174.237 174.900 -0.070 0.000 1.426 230 G CA -0.410 44.627 45.100 -0.104 0.000 0.794 230 G HN 1.689 nan 8.290 nan 0.000 0.483 231 A N -0.428 122.354 122.820 -0.063 0.000 2.477 231 A HA 0.501 4.821 4.320 -0.000 0.000 0.246 231 A C 0.091 177.660 177.584 -0.026 0.000 1.078 231 A CA -0.062 51.948 52.037 -0.044 0.000 0.770 231 A CB 0.470 19.411 19.000 -0.099 0.000 1.011 231 A HN 1.608 nan 8.150 nan 0.000 0.494 232 L N 2.950 124.165 121.223 -0.014 0.000 2.314 232 L HA 0.691 5.031 4.340 -0.000 0.000 0.275 232 L C -0.005 176.871 176.870 0.010 0.000 1.068 232 L CA 0.618 55.457 54.840 -0.002 0.000 0.894 232 L CB 0.118 42.166 42.059 -0.018 0.000 1.275 232 L HN 0.972 nan 8.230 nan 0.000 0.432 233 A N 2.374 125.196 122.820 0.003 0.000 2.601 233 A HA 0.469 4.789 4.320 -0.000 0.000 0.291 233 A C -0.266 177.336 177.584 0.030 0.000 1.075 233 A CA -0.616 51.405 52.037 -0.028 0.000 0.671 233 A CB 0.683 19.668 19.000 -0.025 0.000 1.277 233 A HN 0.596 nan 8.150 nan 0.000 0.417 234 H N 0.397 119.522 119.070 0.093 0.000 2.535 234 H HA 0.098 4.654 4.556 -0.000 0.000 0.273 234 H C 1.605 176.987 175.328 0.090 0.000 0.983 234 H CA 1.187 57.284 56.048 0.081 0.000 1.238 234 H CB -0.103 29.708 29.762 0.081 0.000 1.412 234 H HN 0.708 nan 8.280 nan 0.000 0.562 235 S N 0.946 116.762 115.700 0.193 0.000 2.694 235 S HA 0.045 4.515 4.470 -0.000 0.000 0.278 235 S C 1.139 175.780 174.600 0.068 0.000 1.152 235 S CA -0.189 58.118 58.200 0.179 0.000 1.010 235 S CB 1.375 64.749 63.200 0.289 0.000 1.104 235 S HN 0.236 nan 8.310 nan 0.000 0.547 236 D N -1.248 119.164 120.400 0.020 0.000 2.371 236 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 236 D C 1.401 177.654 176.300 -0.079 0.000 0.986 236 D CA 0.792 54.761 54.000 -0.053 0.000 0.899 236 D CB -1.074 39.564 40.800 -0.270 0.000 0.902 236 D HN 1.228 nan 8.370 nan 0.000 0.530 237 G N 0.484 109.112 108.800 -0.286 0.000 2.155 237 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 237 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 237 G C -0.095 174.509 174.900 -0.495 0.000 0.983 237 G CA 0.189 44.840 45.100 -0.748 0.000 0.676 237 G HN 0.549 nan 8.290 nan 0.000 0.528 238 D N 0.802 120.944 120.400 -0.431 0.000 2.398 238 D HA 0.517 5.157 4.640 -0.000 0.000 0.250 238 D C 1.603 177.660 176.300 -0.405 0.000 1.287 238 D CA 0.585 54.406 54.000 -0.298 0.000 0.992 238 D CB 0.372 41.054 40.800 -0.197 0.000 1.071 238 D HN 0.407 nan 8.370 nan 0.000 0.514 239 A N 3.889 126.626 122.820 -0.138 0.000 1.969 239 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 239 A C 2.148 179.735 177.584 0.004 0.000 1.169 239 A CA 1.524 53.565 52.037 0.007 0.000 0.635 239 A CB -0.249 18.821 19.000 0.117 0.000 0.810 239 A HN 0.596 nan 8.150 nan 0.000 0.445 240 A N -0.481 122.336 122.820 -0.005 0.000 1.858 240 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 240 A C 2.200 179.795 177.584 0.019 0.000 1.190 240 A CA 1.968 54.017 52.037 0.020 0.000 0.617 240 A CB -0.514 18.507 19.000 0.034 0.000 0.827 240 A HN 0.414 nan 8.150 nan 0.000 0.443 241 M N -0.516 119.078 119.600 -0.011 0.000 2.065 241 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 241 M C 2.022 178.406 176.300 0.139 0.000 1.069 241 M CA 1.931 57.249 55.300 0.029 0.000 1.110 241 M CB -1.850 30.748 32.600 -0.004 0.000 1.328 241 M HN 0.642 nan 8.290 nan 0.000 0.405 242 H N -0.565 118.543 119.070 0.063 0.000 2.353 242 H HA -0.061 4.495 4.556 0.000 0.000 0.300 242 H C 2.068 177.418 175.328 0.036 0.000 1.090 242 H CA 1.000 57.094 56.048 0.077 0.000 1.327 242 H CB 0.029 29.869 29.762 0.129 0.000 1.383 242 H HN 0.470 nan 8.280 nan 0.000 0.508 243 A N 1.050 123.957 122.820 0.143 0.000 1.930 243 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 243 A C 2.380 179.970 177.584 0.009 0.000 1.175 243 A CA 0.958 53.015 52.037 0.034 0.000 0.627 243 A CB -0.656 18.335 19.000 -0.014 0.000 0.815 243 A HN 0.255 nan 8.150 nan 0.000 0.443 244 L N -0.694 120.549 121.223 0.034 0.000 2.083 244 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 244 L C 2.765 179.661 176.870 0.044 0.000 1.083 244 L CA 1.698 56.556 54.840 0.030 0.000 0.752 244 L CB -0.736 41.343 42.059 0.033 0.000 0.899 244 L HN 0.343 nan 8.230 nan 0.000 0.433 245 T N -1.225 113.369 114.554 0.066 0.000 2.746 245 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 245 T C 1.478 176.222 174.700 0.074 0.000 1.039 245 T CA 1.428 63.574 62.100 0.076 0.000 1.142 245 T CB -0.198 68.723 68.868 0.088 0.000 0.866 245 T HN 0.264 nan 8.240 nan 0.000 0.444 246 D N 1.027 121.460 120.400 0.055 0.000 2.144 246 D HA 0.040 4.680 4.640 -0.000 0.000 0.200 246 D C 2.333 178.647 176.300 0.023 0.000 0.978 246 D CA 1.084 55.101 54.000 0.029 0.000 0.833 246 D CB -0.416 40.385 40.800 0.001 0.000 0.961 246 D HN 0.363 nan 8.370 nan 0.000 0.470 247 A N 0.540 123.365 122.820 0.009 0.000 1.883 247 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 247 A C 2.403 180.028 177.584 0.068 0.000 1.186 247 A CA 1.003 53.054 52.037 0.024 0.000 0.624 247 A CB -0.810 18.195 19.000 0.008 0.000 0.822 247 A HN 0.235 nan 8.150 nan 0.000 0.444 248 L N -0.714 120.554 121.223 0.075 0.000 2.046 248 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 248 L C 2.593 179.543 176.870 0.133 0.000 1.077 248 L CA 1.145 56.049 54.840 0.106 0.000 0.747 248 L CB -0.530 41.579 42.059 0.083 0.000 0.896 248 L HN 0.383 nan 8.230 nan 0.000 0.432 249 L N -1.291 119.991 121.223 0.100 0.000 2.083 249 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 249 L C 2.814 179.748 176.870 0.106 0.000 1.083 249 L CA 1.135 56.031 54.840 0.093 0.000 0.752 249 L CB -0.554 41.536 42.059 0.052 0.000 0.899 249 L HN 0.216 nan 8.230 nan 0.000 0.433 250 S N -0.212 115.537 115.700 0.082 0.000 2.383 250 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 250 S C 2.112 176.753 174.600 0.068 0.000 1.030 250 S CA 1.222 59.462 58.200 0.068 0.000 1.002 250 S CB -0.132 63.105 63.200 0.063 0.000 0.829 250 S HN 0.461 nan 8.310 nan 0.000 0.467 251 A N -0.880 121.996 122.820 0.094 0.000 2.076 251 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 251 A C 1.283 178.787 177.584 -0.134 0.000 1.160 251 A CA 1.284 53.337 52.037 0.027 0.000 0.653 251 A CB -0.515 18.552 19.000 0.113 0.000 0.801 251 A HN 0.715 nan 8.150 nan 0.000 0.455 252 Y N -1.439 118.871 120.300 0.016 0.000 2.641 252 Y HA 0.390 4.940 4.550 -0.000 0.000 0.248 252 Y C 1.545 177.448 175.900 0.004 0.000 1.170 252 Y CA -0.230 57.876 58.100 0.010 0.000 1.201 252 Y CB 0.227 38.693 38.460 0.010 0.000 1.232 252 Y HN 0.361 nan 8.280 nan 0.000 0.537 253 G N 1.053 109.904 108.800 0.085 0.000 2.258 253 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.274 253 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.274 253 G C 0.883 175.814 174.900 0.052 0.000 1.021 253 G CA 0.834 45.963 45.100 0.048 0.000 0.798 253 G HN 0.505 nan 8.290 nan 0.000 0.507 254 L N -0.720 120.543 121.223 0.068 0.000 2.478 254 L HA 0.382 4.722 4.340 -0.000 0.000 0.223 254 L C 1.892 178.750 176.870 -0.020 0.000 1.140 254 L CA 0.956 55.812 54.840 0.027 0.000 0.842 254 L CB -0.409 41.665 42.059 0.026 0.000 0.953 254 L HN 0.985 nan 8.230 nan 0.000 0.452 255 G N 0.369 109.160 108.800 -0.016 0.000 2.250 255 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.196 255 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.196 255 G C -1.823 173.051 174.900 -0.043 0.000 1.308 255 G CA -0.129 44.945 45.100 -0.044 0.000 1.207 255 G HN 0.283 nan 8.290 nan 0.000 0.505 256 D N -1.549 118.805 120.400 -0.075 0.000 2.664 256 D HA 0.555 5.195 4.640 -0.000 0.000 0.292 256 D C 1.671 177.911 176.300 -0.101 0.000 1.214 256 D CA -0.112 53.852 54.000 -0.060 0.000 0.932 256 D CB 0.259 41.034 40.800 -0.042 0.000 1.420 256 D HN 1.277 nan 8.370 nan 0.000 0.471 257 I N -2.500 118.039 120.570 -0.052 0.000 2.454 257 I HA 0.089 4.259 4.170 -0.000 0.000 0.254 257 I C 1.729 177.761 176.117 -0.142 0.000 1.156 257 I CA 1.530 62.818 61.300 -0.020 0.000 1.433 257 I CB -0.610 37.357 38.000 -0.054 0.000 1.082 257 I HN 0.418 nan 8.210 nan 0.000 0.432 258 G N 1.624 110.345 108.800 -0.131 0.000 2.421 258 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 258 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 258 G C 1.586 176.401 174.900 -0.142 0.000 1.143 258 G CA 0.700 45.727 45.100 -0.121 0.000 0.784 258 G HN 0.402 nan 8.290 nan 0.000 0.541 259 L N -0.047 121.078 121.223 -0.162 0.000 2.131 259 L HA 0.276 4.616 4.340 -0.000 0.000 0.206 259 L C 2.304 179.004 176.870 -0.283 0.000 1.087 259 L CA 1.302 56.038 54.840 -0.173 0.000 0.767 259 L CB -0.086 41.888 42.059 -0.142 0.000 0.917 259 L HN 0.097 nan 8.230 nan 0.000 0.441 260 L N -1.910 119.014 121.223 -0.498 0.000 2.463 260 L HA 0.106 4.446 4.340 -0.000 0.000 0.219 260 L C 0.163 176.195 176.870 -1.397 0.000 1.088 260 L CA 0.351 54.638 54.840 -0.922 0.000 0.849 260 L CB 0.047 41.344 42.059 -1.270 0.000 1.012 260 L HN 0.168 nan 8.230 nan 0.000 0.468 261 F N 1.189 120.783 119.950 -0.592 0.000 2.530 261 F HA 0.340 4.867 4.527 0.000 0.000 0.318 261 F C -2.140 173.403 175.800 -0.429 0.000 1.356 261 F CA -2.666 54.779 58.000 -0.924 0.000 1.135 261 F CB -0.012 38.089 39.000 -1.498 0.000 1.315 261 F HN -0.103 nan 8.300 nan 0.000 0.549 262 P HA 0.128 nan 4.420 nan 0.000 0.280 262 P C 0.296 177.683 177.300 0.145 0.000 1.244 262 P CA -0.133 62.989 63.100 0.038 0.000 0.784 262 P CB 1.557 33.276 31.700 0.032 0.000 0.913 263 D N 1.181 121.648 120.400 0.111 0.000 2.347 263 D HA -0.126 4.514 4.640 -0.000 0.000 0.215 263 D C 1.137 177.505 176.300 0.113 0.000 0.976 263 D CA 1.040 55.129 54.000 0.148 0.000 0.884 263 D CB -1.125 39.757 40.800 0.136 0.000 0.915 263 D HN 0.353 nan 8.370 nan 0.000 0.526 264 T N -2.277 112.328 114.554 0.086 0.000 2.849 264 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 264 T C 0.827 175.561 174.700 0.058 0.000 1.066 264 T CA 0.916 63.050 62.100 0.058 0.000 1.130 264 T CB -0.472 68.422 68.868 0.043 0.000 0.864 264 T HN 0.077 nan 8.240 nan 0.000 0.481 265 D N 2.671 123.132 120.400 0.101 0.000 2.325 265 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 265 D C -1.761 174.534 176.300 -0.008 0.000 1.196 265 D CA -2.612 51.427 54.000 0.066 0.000 0.866 265 D CB 1.588 42.507 40.800 0.198 0.000 1.101 265 D HN -0.006 nan 8.370 nan 0.000 0.476 266 P HA -0.136 nan 4.420 nan 0.000 0.218 266 P C 0.946 178.133 177.300 -0.188 0.000 1.146 266 P CA 1.175 64.220 63.100 -0.093 0.000 0.820 266 P CB 0.236 31.879 31.700 -0.094 0.000 0.778 267 R N -2.510 117.732 120.500 -0.432 0.000 2.193 267 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 267 R C 1.597 177.585 176.300 -0.520 0.000 1.055 267 R CA 1.216 56.901 56.100 -0.692 0.000 0.995 267 R CB -0.409 29.148 30.300 -1.239 0.000 0.893 267 R HN 0.395 nan 8.270 nan 0.000 0.459 268 W N 0.568 121.983 121.300 0.191 0.000 2.940 268 W HA 0.237 4.897 4.660 -0.000 0.000 0.297 268 W C 0.580 177.268 176.519 0.283 0.000 1.149 268 W CA -1.108 56.441 57.345 0.339 0.000 1.564 268 W CB 0.301 29.921 29.460 0.267 0.000 1.010 268 W HN -0.162 nan 8.180 nan 0.000 0.578 269 R N 1.554 122.234 120.500 0.300 0.000 2.522 269 R HA 0.324 4.664 4.340 -0.000 0.000 0.284 269 R C 1.313 177.718 176.300 0.175 0.000 1.032 269 R CA 1.612 57.841 56.100 0.215 0.000 1.049 269 R CB 0.262 30.631 30.300 0.114 0.000 0.956 269 R HN 0.274 nan 8.270 nan 0.000 0.422 270 G N 2.019 110.920 108.800 0.169 0.000 2.184 270 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 270 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 270 G C -0.061 174.879 174.900 0.068 0.000 0.975 270 G CA 0.395 45.555 45.100 0.099 0.000 0.642 270 G HN 0.624 nan 8.290 nan 0.000 0.536 271 E N 0.655 120.924 120.200 0.116 0.000 2.318 271 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 271 E C 1.169 177.652 176.600 -0.195 0.000 1.069 271 E CA -0.581 55.808 56.400 -0.018 0.000 0.893 271 E CB 0.680 30.412 29.700 0.053 0.000 1.076 271 E HN 0.743 nan 8.360 nan 0.000 0.414 272 R N -0.068 120.254 120.500 -0.296 0.000 2.577 272 R HA 0.331 4.671 4.340 -0.000 0.000 0.269 272 R C 0.876 176.804 176.300 -0.620 0.000 1.084 272 R CA -0.452 55.418 56.100 -0.383 0.000 1.163 272 R CB 0.273 30.366 30.300 -0.345 0.000 1.100 272 R HN 0.166 nan 8.270 nan 0.000 0.547 273 S N 0.026 115.435 115.700 -0.486 0.000 2.447 273 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 273 S C 1.450 175.764 174.600 -0.478 0.000 1.006 273 S CA 1.262 59.151 58.200 -0.517 0.000 0.957 273 S CB -0.298 62.877 63.200 -0.043 0.000 0.773 273 S HN 0.800 nan 8.310 nan 0.000 0.507 274 E N 1.164 121.159 120.200 -0.342 0.000 2.209 274 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 274 E C 1.679 178.122 176.600 -0.262 0.000 0.993 274 E CA 0.985 57.248 56.400 -0.229 0.000 0.819 274 E CB -0.032 29.573 29.700 -0.158 0.000 0.745 274 E HN 0.312 nan 8.360 nan 0.000 0.477 275 V N 0.721 120.393 119.914 -0.402 0.000 2.407 275 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 275 V C 1.943 177.889 176.094 -0.247 0.000 1.055 275 V CA 1.627 63.767 62.300 -0.266 0.000 1.049 275 V CB -0.625 31.062 31.823 -0.228 0.000 0.662 275 V HN 0.295 nan 8.190 nan 0.000 0.455 276 F N -0.382 119.300 119.950 -0.446 0.000 2.146 276 F HA -0.061 4.466 4.527 0.000 0.000 0.298 276 F C 2.067 177.506 175.800 -0.601 0.000 1.096 276 F CA 0.878 58.230 58.000 -1.081 0.000 1.275 276 F CB -1.334 36.855 39.000 -1.352 0.000 1.008 276 F HN 0.116 nan 8.300 nan 0.000 0.480 277 L N 0.590 121.715 121.223 -0.163 0.000 2.046 277 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 277 L C 2.460 179.311 176.870 -0.031 0.000 1.077 277 L CA 1.701 56.504 54.840 -0.061 0.000 0.747 277 L CB -0.470 41.566 42.059 -0.038 0.000 0.896 277 L HN -0.041 nan 8.230 nan 0.000 0.432 278 R N -0.627 119.848 120.500 -0.041 0.000 2.115 278 R HA -0.187 4.153 4.340 -0.000 0.000 0.230 278 R C 2.192 178.521 176.300 0.048 0.000 1.111 278 R CA 1.297 57.400 56.100 0.005 0.000 0.976 278 R CB -0.307 29.996 30.300 0.005 0.000 0.870 278 R HN 0.426 nan 8.270 nan 0.000 0.445 279 E N 1.141 121.382 120.200 0.069 0.000 2.077 279 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 279 E C 1.826 178.520 176.600 0.157 0.000 0.989 279 E CA 1.594 58.095 56.400 0.168 0.000 0.800 279 E CB -0.160 29.709 29.700 0.282 0.000 0.746 279 E HN 0.289 nan 8.360 nan 0.000 0.452 280 A N 0.680 123.591 122.820 0.153 0.000 1.883 280 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 280 A C 2.337 179.951 177.584 0.051 0.000 1.186 280 A CA 2.313 54.426 52.037 0.126 0.000 0.624 280 A CB -0.715 18.360 19.000 0.124 0.000 0.822 280 A HN 0.413 nan 8.150 nan 0.000 0.444 281 M N -1.413 118.210 119.600 0.038 0.000 2.159 281 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 281 M C 2.345 178.643 176.300 -0.002 0.000 1.063 281 M CA 1.919 57.227 55.300 0.012 0.000 1.110 281 M CB -0.419 32.190 32.600 0.015 0.000 1.374 281 M HN 0.478 nan 8.290 nan 0.000 0.411 282 R N 1.290 121.804 120.500 0.024 0.000 2.083 282 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 282 R C 2.029 178.323 176.300 -0.009 0.000 1.137 282 R CA 1.610 57.723 56.100 0.022 0.000 0.951 282 R CB -0.352 29.985 30.300 0.062 0.000 0.851 282 R HN 0.367 nan 8.270 nan 0.000 0.434 283 L N 0.417 121.638 121.223 -0.004 0.000 2.017 283 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 283 L C 2.543 179.323 176.870 -0.149 0.000 1.073 283 L CA 1.397 56.209 54.840 -0.046 0.000 0.745 283 L CB -0.527 41.519 42.059 -0.022 0.000 0.894 283 L HN 0.237 nan 8.230 nan 0.000 0.432 284 V N -3.358 116.438 119.914 -0.195 0.000 2.548 284 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 284 V C 2.006 177.883 176.094 -0.361 0.000 1.055 284 V CA 1.259 63.287 62.300 -0.453 0.000 1.065 284 V CB -0.648 30.939 31.823 -0.395 0.000 0.681 284 V HN 0.408 nan 8.190 nan 0.000 0.462 285 E N 1.501 121.602 120.200 -0.166 0.000 2.106 285 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 285 E C 2.324 178.869 176.600 -0.091 0.000 0.984 285 E CA 1.314 57.656 56.400 -0.098 0.000 0.806 285 E CB -0.397 29.277 29.700 -0.042 0.000 0.750 285 E HN 0.705 nan 8.360 nan 0.000 0.458 286 A N 0.914 123.681 122.820 -0.088 0.000 2.121 286 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 286 A C 1.836 179.378 177.584 -0.070 0.000 1.154 286 A CA 0.947 52.949 52.037 -0.058 0.000 0.679 286 A CB -0.169 18.808 19.000 -0.038 0.000 0.795 286 A HN 0.024 nan 8.150 nan 0.000 0.458 287 R N -1.685 118.731 120.500 -0.141 0.000 2.359 287 R HA 0.285 4.625 4.340 -0.000 0.000 0.231 287 R C 1.141 177.410 176.300 -0.050 0.000 0.913 287 R CA 0.668 56.698 56.100 -0.118 0.000 1.075 287 R CB 0.206 30.360 30.300 -0.243 0.000 1.087 287 R HN 0.609 nan 8.270 nan 0.000 0.515 288 G N -0.357 108.411 108.800 -0.053 0.000 2.179 288 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 288 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 288 G C 0.222 175.147 174.900 0.043 0.000 0.990 288 G CA -0.199 44.911 45.100 0.018 0.000 0.646 288 G HN 0.456 nan 8.290 nan 0.000 0.517 289 A N -0.097 122.711 122.820 -0.019 0.000 2.511 289 A HA 0.621 4.941 4.320 -0.000 0.000 0.242 289 A C 0.326 177.938 177.584 0.048 0.000 1.069 289 A CA 0.764 52.840 52.037 0.065 0.000 0.763 289 A CB 0.269 19.232 19.000 -0.063 0.000 1.001 289 A HN 0.478 nan 8.150 nan 0.000 0.498 290 K N 1.977 122.423 120.400 0.077 0.000 2.507 290 K HA 0.421 4.741 4.320 -0.000 0.000 0.253 290 K C -0.872 175.765 176.600 0.062 0.000 0.969 290 K CA -0.401 55.917 56.287 0.052 0.000 0.908 290 K CB 1.585 34.110 32.500 0.042 0.000 1.127 290 K HN 0.537 nan 8.250 nan 0.000 0.437 291 L N 3.833 125.089 121.223 0.054 0.000 2.513 291 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 291 L C -0.013 176.883 176.870 0.043 0.000 1.187 291 L CA 0.361 55.234 54.840 0.055 0.000 0.895 291 L CB 0.309 42.396 42.059 0.047 0.000 1.147 291 L HN 0.658 nan 8.230 nan 0.000 0.483 292 L N 3.153 124.401 121.223 0.042 0.000 2.445 292 L HA 0.387 4.727 4.340 -0.000 0.000 0.207 292 L C 0.380 177.267 176.870 0.028 0.000 1.053 292 L CA 0.776 55.635 54.840 0.032 0.000 0.841 292 L CB -0.512 41.565 42.059 0.031 0.000 1.074 292 L HN 0.829 nan 8.230 nan 0.000 0.479 293 Q N -1.406 118.413 119.800 0.032 0.000 2.479 293 Q HA 0.661 5.001 4.340 -0.000 0.000 0.276 293 Q C -1.979 174.039 176.000 0.031 0.000 0.989 293 Q CA -0.408 55.411 55.803 0.027 0.000 0.864 293 Q CB 2.401 31.153 28.738 0.023 0.000 1.444 293 Q HN 0.082 nan 8.270 nan 0.000 0.388 294 A N 1.612 124.447 122.820 0.025 0.000 2.398 294 A HA 0.785 5.105 4.320 -0.000 0.000 0.301 294 A C -1.424 176.171 177.584 0.019 0.000 1.041 294 A CA -0.399 51.654 52.037 0.028 0.000 0.711 294 A CB 2.208 21.224 19.000 0.027 0.000 1.240 294 A HN 0.409 nan 8.150 nan 0.000 0.420 295 S N 2.111 117.826 115.700 0.025 0.000 2.647 295 S HA 0.766 5.236 4.470 -0.000 0.000 0.300 295 S C -0.859 173.754 174.600 0.023 0.000 1.129 295 S CA -0.491 57.718 58.200 0.016 0.000 1.029 295 S CB 0.207 63.419 63.200 0.021 0.000 1.007 295 S HN 1.555 nan 8.310 nan 0.000 0.484 296 L N 2.101 123.327 121.223 0.005 0.000 2.479 296 L HA 0.973 5.313 4.340 -0.000 0.000 0.255 296 L C -1.782 175.088 176.870 0.001 0.000 1.026 296 L CA -1.139 53.710 54.840 0.014 0.000 0.842 296 L CB 1.913 43.982 42.059 0.017 0.000 1.444 296 L HN 0.311 nan 8.230 nan 0.000 0.409 297 V N 2.228 122.158 119.914 0.025 0.000 2.531 297 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 297 V C -0.249 175.892 176.094 0.078 0.000 1.034 297 V CA -0.321 62.000 62.300 0.034 0.000 0.865 297 V CB 1.713 33.559 31.823 0.037 0.000 0.995 297 V HN 0.593 nan 8.190 nan 0.000 0.424 298 L N 3.809 125.117 121.223 0.141 0.000 2.282 298 L HA 0.627 4.967 4.340 -0.000 0.000 0.288 298 L C 0.050 177.018 176.870 0.163 0.000 1.033 298 L CA -0.182 54.762 54.840 0.172 0.000 0.807 298 L CB 1.832 44.044 42.059 0.255 0.000 1.209 298 L HN 0.568 nan 8.230 nan 0.000 0.423 299 T N 5.644 120.264 114.554 0.109 0.000 2.809 299 T HA 0.688 5.038 4.350 -0.000 0.000 0.296 299 T C -0.521 174.225 174.700 0.076 0.000 1.015 299 T CA -0.421 61.734 62.100 0.091 0.000 0.954 299 T CB 0.668 69.578 68.868 0.070 0.000 0.950 299 T HN 0.505 nan 8.240 nan 0.000 0.450 300 L N 0.465 121.727 121.223 0.064 0.000 2.591 300 L HA 0.639 4.979 4.340 -0.000 0.000 0.257 300 L C -0.557 176.330 176.870 0.027 0.000 0.935 300 L CA -1.077 53.788 54.840 0.042 0.000 0.873 300 L CB 1.764 43.835 42.059 0.020 0.000 1.397 300 L HN 0.124 nan 8.230 nan 0.000 0.414 301 D N 1.277 121.691 120.400 0.023 0.000 2.117 301 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 301 D C 0.423 176.722 176.300 -0.001 0.000 0.982 301 D CA 1.590 55.600 54.000 0.016 0.000 0.828 301 D CB 0.180 40.990 40.800 0.017 0.000 0.967 301 D HN 0.668 nan 8.370 nan 0.000 0.464 302 R N -0.432 120.060 120.500 -0.013 0.000 2.739 302 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 302 R C -3.045 173.226 176.300 -0.048 0.000 1.010 302 R CA -1.487 54.595 56.100 -0.030 0.000 0.897 302 R CB 1.432 31.718 30.300 -0.024 0.000 1.236 302 R HN -0.196 nan 8.270 nan 0.000 0.466 303 P HA 0.178 nan 4.420 nan 0.000 0.277 303 P C -1.064 176.197 177.300 -0.064 0.000 1.271 303 P CA -0.608 62.461 63.100 -0.053 0.000 0.795 303 P CB 0.742 32.412 31.700 -0.050 0.000 1.101 304 K N 0.364 120.737 120.400 -0.044 0.000 2.322 304 K HA 0.189 4.509 4.320 -0.000 0.000 0.283 304 K C 1.090 177.630 176.600 -0.100 0.000 1.042 304 K CA -0.116 56.130 56.287 -0.068 0.000 0.958 304 K CB 0.010 32.487 32.500 -0.038 0.000 0.984 304 K HN 0.364 nan 8.250 nan 0.000 0.473 305 L N 2.728 123.775 121.223 -0.292 0.000 2.477 305 L HA 0.042 4.382 4.340 -0.000 0.000 0.220 305 L C 2.112 178.786 176.870 -0.328 0.000 1.106 305 L CA 0.442 54.984 54.840 -0.496 0.000 0.851 305 L CB -0.213 40.990 42.059 -1.427 0.000 0.994 305 L HN 0.995 nan 8.230 nan 0.000 0.462 306 G N 2.109 110.827 108.800 -0.136 0.000 2.649 306 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 306 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 306 G C -0.658 174.229 174.900 -0.022 0.000 1.189 306 G CA 1.011 46.145 45.100 0.056 0.000 0.777 306 G HN 0.315 nan 8.290 nan 0.000 0.602 307 P HA -0.016 nan 4.420 nan 0.000 0.223 307 P C 0.493 177.532 177.300 -0.435 0.000 1.144 307 P CA 1.080 63.995 63.100 -0.310 0.000 0.783 307 P CB -0.065 31.356 31.700 -0.465 0.000 0.771 308 H N -2.814 116.235 119.070 -0.034 0.000 2.672 308 H HA 0.262 4.818 4.556 0.000 0.000 0.277 308 H C 1.877 177.233 175.328 0.047 0.000 1.074 308 H CA -0.315 55.723 56.048 -0.017 0.000 1.173 308 H CB 0.059 29.783 29.762 -0.063 0.000 1.558 308 H HN -0.060 nan 8.280 nan 0.000 0.539 309 R N 1.699 122.305 120.500 0.176 0.000 2.091 309 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 309 R C 1.993 178.398 176.300 0.174 0.000 1.136 309 R CA 1.723 57.992 56.100 0.280 0.000 0.959 309 R CB 0.093 30.570 30.300 0.295 0.000 0.856 309 R HN 0.233 nan 8.270 nan 0.000 0.437 310 K N -0.248 120.217 120.400 0.108 0.000 2.025 310 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 310 K C 1.959 178.605 176.600 0.077 0.000 1.049 310 K CA 1.330 57.661 56.287 0.074 0.000 0.933 310 K CB -0.165 32.363 32.500 0.047 0.000 0.714 310 K HN 0.250 nan 8.250 nan 0.000 0.438 311 A N 1.374 124.247 122.820 0.088 0.000 1.902 311 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 311 A C 2.125 179.759 177.584 0.083 0.000 1.181 311 A CA 1.324 53.409 52.037 0.080 0.000 0.623 311 A CB -0.636 18.421 19.000 0.095 0.000 0.818 311 A HN 0.322 nan 8.150 nan 0.000 0.443 312 L N -0.687 120.607 121.223 0.117 0.000 2.017 312 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 312 L C 2.549 179.477 176.870 0.097 0.000 1.073 312 L CA 1.229 56.140 54.840 0.117 0.000 0.745 312 L CB -0.569 41.607 42.059 0.194 0.000 0.894 312 L HN 0.252 nan 8.230 nan 0.000 0.432 313 V N -0.382 119.591 119.914 0.098 0.000 2.358 313 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 313 V C 2.101 178.221 176.094 0.044 0.000 1.047 313 V CA 1.795 64.132 62.300 0.062 0.000 1.035 313 V CB -0.534 31.318 31.823 0.048 0.000 0.658 313 V HN 0.426 nan 8.190 nan 0.000 0.452 314 D N -0.263 120.164 120.400 0.045 0.000 2.149 314 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 314 D C 2.392 178.709 176.300 0.029 0.000 0.990 314 D CA 1.762 55.782 54.000 0.033 0.000 0.839 314 D CB -0.295 40.524 40.800 0.032 0.000 0.948 314 D HN 0.402 nan 8.370 nan 0.000 0.460 315 S N -0.189 115.531 115.700 0.034 0.000 2.348 315 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 315 S C 2.136 176.748 174.600 0.020 0.000 1.033 315 S CA 0.688 58.902 58.200 0.024 0.000 1.010 315 S CB -0.303 62.913 63.200 0.026 0.000 0.891 315 S HN 0.186 nan 8.310 nan 0.000 0.442 316 L N 1.003 122.242 121.223 0.027 0.000 2.079 316 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 316 L C 2.842 179.723 176.870 0.018 0.000 1.081 316 L CA 1.535 56.389 54.840 0.022 0.000 0.752 316 L CB -0.745 41.331 42.059 0.028 0.000 0.896 316 L HN 0.397 nan 8.230 nan 0.000 0.433 317 S N -0.117 115.594 115.700 0.019 0.000 2.368 317 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 317 S C 2.187 176.794 174.600 0.013 0.000 1.029 317 S CA 1.328 59.538 58.200 0.016 0.000 0.988 317 S CB -0.110 63.100 63.200 0.016 0.000 0.838 317 S HN 0.332 nan 8.310 nan 0.000 0.462 318 R N -0.249 120.258 120.500 0.012 0.000 2.070 318 R HA -0.037 4.303 4.340 -0.000 0.000 0.233 318 R C 2.088 178.391 176.300 0.006 0.000 1.137 318 R CA 1.706 57.811 56.100 0.009 0.000 0.945 318 R CB -0.464 29.840 30.300 0.008 0.000 0.845 318 R HN 0.372 nan 8.270 nan 0.000 0.430 319 L N 0.266 121.492 121.223 0.004 0.000 2.141 319 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 319 L C 1.929 178.801 176.870 0.004 0.000 1.094 319 L CA 1.665 56.505 54.840 -0.001 0.000 0.763 319 L CB -0.213 41.842 42.059 -0.007 0.000 0.908 319 L HN 0.312 nan 8.230 nan 0.000 0.437 320 M N -1.535 118.071 119.600 0.009 0.000 2.356 320 M HA 0.198 4.678 4.480 -0.000 0.000 0.262 320 M C -0.017 176.292 176.300 0.014 0.000 1.097 320 M CA -0.088 55.219 55.300 0.013 0.000 0.991 320 M CB 0.422 33.032 32.600 0.017 0.000 1.450 320 M HN 0.007 nan 8.290 nan 0.000 0.495 321 R N 1.212 121.719 120.500 0.012 0.000 3.416 321 R HA -0.136 4.204 4.340 -0.000 0.000 0.263 321 R C -1.071 175.237 176.300 0.013 0.000 1.053 321 R CA 0.438 56.545 56.100 0.012 0.000 0.705 321 R CB -2.401 27.906 30.300 0.011 0.000 1.124 321 R HN 0.410 nan 8.270 nan 0.000 0.444 322 L N 0.934 122.166 121.223 0.014 0.000 2.334 322 L HA 0.559 4.899 4.340 -0.000 0.000 0.276 322 L C -1.707 175.171 176.870 0.013 0.000 1.014 322 L CA -2.440 52.409 54.840 0.015 0.000 0.815 322 L CB 1.602 43.671 42.059 0.016 0.000 1.268 322 L HN -0.155 nan 8.230 nan 0.000 0.428 323 P HA 0.028 nan 4.420 nan 0.000 0.269 323 P C -0.327 176.978 177.300 0.009 0.000 1.215 323 P CA -0.250 62.856 63.100 0.010 0.000 0.780 323 P CB 0.671 32.377 31.700 0.009 0.000 0.898 324 Q N 1.009 120.815 119.800 0.009 0.000 2.364 324 Q HA -0.164 4.176 4.340 -0.000 0.000 0.207 324 Q C 1.010 177.012 176.000 0.004 0.000 0.970 324 Q CA 1.837 57.645 55.803 0.008 0.000 0.888 324 Q CB -0.355 28.389 28.738 0.009 0.000 0.951 324 Q HN 0.672 nan 8.270 nan 0.000 0.469 325 D N -0.817 119.585 120.400 0.004 0.000 2.349 325 D HA -0.074 4.566 4.640 -0.000 0.000 0.224 325 D C 1.350 177.651 176.300 0.001 0.000 1.029 325 D CA 0.250 54.250 54.000 0.001 0.000 0.879 325 D CB 0.168 40.969 40.800 0.001 0.000 0.906 325 D HN -0.100 nan 8.370 nan 0.000 0.528 326 R N 0.264 120.767 120.500 0.004 0.000 2.393 326 R HA 0.213 4.553 4.340 -0.000 0.000 0.244 326 R C -0.241 176.063 176.300 0.007 0.000 0.920 326 R CA -0.200 55.905 56.100 0.007 0.000 1.076 326 R CB 0.557 30.864 30.300 0.011 0.000 1.119 326 R HN 0.288 nan 8.270 nan 0.000 0.524 327 I N 0.904 121.476 120.570 0.003 0.000 2.330 327 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 327 I C 0.439 176.547 176.117 -0.014 0.000 1.025 327 I CA -0.651 60.649 61.300 0.001 0.000 1.197 327 I CB 1.177 39.181 38.000 0.005 0.000 1.358 327 I HN -0.066 nan 8.210 nan 0.000 0.467 328 G N 7.053 115.842 108.800 -0.018 0.000 2.522 328 G HA2 0.533 4.493 3.960 -0.000 0.000 0.318 328 G HA3 0.533 4.493 3.960 -0.000 0.000 0.318 328 G C -1.225 173.635 174.900 -0.066 0.000 1.192 328 G CA -0.284 44.791 45.100 -0.041 0.000 0.988 328 G HN 0.380 nan 8.290 nan 0.000 0.480 329 L N 3.342 124.492 121.223 -0.122 0.000 2.333 329 L HA 0.832 5.172 4.340 -0.000 0.000 0.280 329 L C 0.235 176.859 176.870 -0.410 0.000 1.004 329 L CA -0.414 54.305 54.840 -0.201 0.000 0.820 329 L CB 2.043 44.006 42.059 -0.161 0.000 1.247 329 L HN 0.574 nan 8.230 nan 0.000 0.416 330 T N 0.895 115.208 114.554 -0.403 0.000 2.906 330 T HA 0.755 5.105 4.350 -0.000 0.000 0.295 330 T C -0.788 173.660 174.700 -0.419 0.000 1.061 330 T CA -0.517 61.286 62.100 -0.494 0.000 1.000 330 T CB 1.251 69.996 68.868 -0.206 0.000 1.103 330 T HN 0.192 nan 8.240 nan 0.000 0.486 331 F N 0.929 120.893 119.950 0.022 0.000 2.520 331 F HA 0.760 5.287 4.527 -0.000 0.000 0.322 331 F C 0.299 176.112 175.800 0.021 0.000 1.103 331 F CA -1.139 56.875 58.000 0.023 0.000 0.926 331 F CB 2.040 41.054 39.000 0.025 0.000 1.154 331 F HN 0.402 nan 8.300 nan 0.000 0.453 332 K N 0.645 121.170 120.400 0.207 0.000 2.435 332 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 332 K C -0.347 176.314 176.600 0.101 0.000 0.954 332 K CA -0.750 55.611 56.287 0.124 0.000 0.820 332 K CB 2.071 34.620 32.500 0.082 0.000 1.292 332 K HN 0.745 nan 8.250 nan 0.000 0.436 333 T N -2.467 112.130 114.554 0.072 0.000 2.788 333 T HA 0.079 4.429 4.350 -0.000 0.000 0.280 333 T C 1.242 175.970 174.700 0.048 0.000 0.984 333 T CA -0.160 61.971 62.100 0.053 0.000 0.972 333 T CB 0.759 69.651 68.868 0.039 0.000 1.039 333 T HN 0.529 nan 8.240 nan 0.000 0.530 334 S N -0.612 115.113 115.700 0.042 0.000 2.593 334 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 334 S C 0.550 175.167 174.600 0.029 0.000 0.966 334 S CA 0.115 58.338 58.200 0.037 0.000 0.914 334 S CB -0.778 62.446 63.200 0.041 0.000 0.776 334 S HN 0.780 nan 8.310 nan 0.000 0.523 335 E N 0.372 120.589 120.200 0.028 0.000 2.440 335 E HA -0.237 4.113 4.350 -0.000 0.000 0.246 335 E C 0.947 177.559 176.600 0.020 0.000 1.165 335 E CA 0.866 57.279 56.400 0.022 0.000 0.726 335 E CB -2.210 27.502 29.700 0.020 0.000 1.271 335 E HN 1.140 nan 8.360 nan 0.000 0.397 336 G N -0.758 108.056 108.800 0.022 0.000 2.176 336 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.253 336 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.253 336 G C 0.683 175.596 174.900 0.021 0.000 0.979 336 G CA 0.422 45.534 45.100 0.021 0.000 0.641 336 G HN 0.322 nan 8.290 nan 0.000 0.530 337 L N 0.638 121.873 121.223 0.020 0.000 2.240 337 L HA 0.716 5.056 4.340 -0.000 0.000 0.211 337 L C 1.713 178.593 176.870 0.016 0.000 1.106 337 L CA 2.439 57.287 54.840 0.014 0.000 0.793 337 L CB -0.063 42.001 42.059 0.008 0.000 0.927 337 L HN 1.155 nan 8.230 nan 0.000 0.446 338 A N -0.813 122.027 122.820 0.034 0.000 3.422 338 A HA 0.484 4.804 4.320 -0.000 0.000 0.271 338 A C -2.003 175.644 177.584 0.104 0.000 1.104 338 A CA -0.443 51.630 52.037 0.060 0.000 0.899 338 A CB -0.135 18.876 19.000 0.019 0.000 1.309 338 A HN 0.132 nan 8.150 nan 0.000 0.580 339 P HA -0.020 nan 4.420 nan 0.000 0.226 339 P C 0.856 178.192 177.300 0.061 0.000 1.153 339 P CA 1.118 64.255 63.100 0.062 0.000 0.777 339 P CB 0.456 32.181 31.700 0.042 0.000 0.794 340 S N -1.524 114.237 115.700 0.103 0.000 2.593 340 S HA 0.154 4.624 4.470 -0.000 0.000 0.236 340 S C 0.231 174.748 174.600 -0.139 0.000 0.991 340 S CA -0.351 57.849 58.200 0.001 0.000 0.963 340 S CB -0.190 63.000 63.200 -0.016 0.000 0.865 340 S HN 0.256 nan 8.310 nan 0.000 0.488 341 H N -0.509 118.569 119.070 0.013 0.000 2.928 341 H HA 0.471 5.027 4.556 -0.000 0.000 0.371 341 H C -1.142 174.199 175.328 0.023 0.000 1.186 341 H CA -0.537 55.524 56.048 0.021 0.000 1.134 341 H CB 1.950 31.721 29.762 0.014 0.000 1.824 341 H HN 0.033 nan 8.280 nan 0.000 0.554 342 V N 2.224 122.230 119.914 0.153 0.000 2.435 342 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 342 V C -1.008 175.158 176.094 0.121 0.000 1.030 342 V CA -0.279 62.087 62.300 0.110 0.000 0.881 342 V CB 1.639 33.506 31.823 0.074 0.000 0.983 342 V HN 0.747 nan 8.190 nan 0.000 0.445 343 Q N 4.703 124.557 119.800 0.089 0.000 2.394 343 Q HA 0.872 5.212 4.340 -0.000 0.000 0.273 343 Q C -1.000 175.035 176.000 0.060 0.000 1.089 343 Q CA -0.706 55.135 55.803 0.063 0.000 0.812 343 Q CB 2.441 31.204 28.738 0.042 0.000 1.353 343 Q HN 0.975 nan 8.270 nan 0.000 0.438 344 A N 2.015 124.860 122.820 0.042 0.000 2.422 344 A HA 0.823 5.143 4.320 -0.000 0.000 0.302 344 A C -1.201 176.381 177.584 -0.004 0.000 1.041 344 A CA -0.734 51.324 52.037 0.035 0.000 0.708 344 A CB 1.428 20.452 19.000 0.040 0.000 1.257 344 A HN 0.704 nan 8.150 nan 0.000 0.414 345 R N 0.501 120.996 120.500 -0.008 0.000 2.604 345 R HA 0.760 5.100 4.340 -0.000 0.000 0.281 345 R C -0.993 175.276 176.300 -0.052 0.000 1.020 345 R CA -0.566 55.489 56.100 -0.074 0.000 0.899 345 R CB 2.533 32.844 30.300 0.019 0.000 1.205 345 R HN 1.065 nan 8.270 nan 0.000 0.450 346 A N 2.055 124.782 122.820 -0.155 0.000 2.520 346 A HA 0.660 4.980 4.320 -0.000 0.000 0.298 346 A C -1.232 176.353 177.584 0.002 0.000 1.051 346 A CA -0.655 51.355 52.037 -0.045 0.000 0.690 346 A CB 1.961 20.936 19.000 -0.042 0.000 1.281 346 A HN 0.342 nan 8.150 nan 0.000 0.402 347 V N 2.261 122.233 119.914 0.096 0.000 2.495 347 V HA 0.665 4.785 4.120 -0.000 0.000 0.298 347 V C -0.015 176.128 176.094 0.081 0.000 1.031 347 V CA -0.499 61.886 62.300 0.142 0.000 0.871 347 V CB 1.429 33.343 31.823 0.153 0.000 0.988 347 V HN 1.219 nan 8.190 nan 0.000 0.432 348 V N 3.431 123.393 119.914 0.080 0.000 2.715 348 V HA 0.856 4.976 4.120 -0.000 0.000 0.310 348 V C -0.975 175.156 176.094 0.062 0.000 1.054 348 V CA -0.957 61.382 62.300 0.064 0.000 0.928 348 V CB 1.910 33.772 31.823 0.066 0.000 1.007 348 V HN 0.677 nan 8.190 nan 0.000 0.437 349 L N 4.092 125.347 121.223 0.053 0.000 2.365 349 L HA 0.895 5.235 4.340 -0.000 0.000 0.273 349 L C -1.150 175.752 176.870 0.053 0.000 1.000 349 L CA -0.229 54.637 54.840 0.044 0.000 0.819 349 L CB 1.605 43.684 42.059 0.033 0.000 1.284 349 L HN 0.802 nan 8.230 nan 0.000 0.418 350 L N 3.750 125.007 121.223 0.056 0.000 2.393 350 L HA 0.775 5.115 4.340 -0.000 0.000 0.260 350 L C -0.794 176.112 176.870 0.061 0.000 1.002 350 L CA -0.592 54.294 54.840 0.077 0.000 0.818 350 L CB 1.946 44.092 42.059 0.144 0.000 1.369 350 L HN 0.653 nan 8.230 nan 0.000 0.412 351 D N 0.000 120.438 120.400 0.063 0.000 6.856 351 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 351 D CA 0.000 54.031 54.000 0.051 0.000 0.868 351 D CB 0.000 40.832 40.800 0.053 0.000 0.688 351 D HN 0.000 nan 8.370 nan 0.000 0.683