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 3fug_1_A DATA FIRST_RESID 229 DATA SEQUENCE DMPVERILEA ELAVEXXXXX XXXXXXXXXX XXXXDPVTNI CQAADKQLFT DATA SEQUENCE LVEWAKRIPH FSELPLDDQV ILLRAGWNEL LIASFSHRSI AVKDGILLAT DATA SEQUENCE GLHVHRNSAH SAGVGAIFDR VLTELVSKMR DMQMDKTELG CLRAIVLFNP DATA SEQUENCE DSKGLSNPAE VEALREKVYA SLEAYCKHKY PEQPGRFAKL LLRLPALRSI DATA SEQUENCE GLKCLEHLFF FKLIGDTPID TFLMEMLEAP 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 229 D HA 0.000 nan 4.640 nan 0.000 0.175 229 D C 0.000 176.388 176.300 0.147 0.000 2.045 229 D CA 0.000 54.042 54.000 0.070 0.000 0.868 229 D CB 0.000 40.842 40.800 0.070 0.000 0.688 230 M N 3.365 123.007 119.600 0.071 0.000 2.073 230 M HA 0.437 4.877 4.480 -0.066 0.000 0.218 230 M C -2.826 173.495 176.300 0.036 0.000 0.949 230 M CA -1.423 53.921 55.300 0.073 0.000 0.722 230 M CB 1.694 34.330 32.600 0.061 0.000 1.762 230 M HN -0.011 nan 8.290 nan 0.000 0.348 231 P HA 0.122 nan 4.420 nan 0.000 0.276 231 P C 1.162 178.458 177.300 -0.006 0.000 1.235 231 P CA -0.385 62.718 63.100 0.005 0.000 0.772 231 P CB 0.714 32.411 31.700 -0.005 0.000 0.871 232 V N 1.328 121.235 119.914 -0.012 0.000 2.626 232 V HA -0.241 3.839 4.120 -0.066 0.000 0.252 232 V C 1.571 177.628 176.094 -0.062 0.000 1.067 232 V CA 1.579 63.844 62.300 -0.059 0.000 1.081 232 V CB -1.386 30.359 31.823 -0.130 0.000 0.686 232 V HN 0.279 nan 8.190 nan 0.000 0.468 233 E N 0.844 121.027 120.200 -0.028 0.000 2.058 233 E HA -0.161 4.149 4.350 -0.066 0.000 0.194 233 E C 2.428 179.014 176.600 -0.023 0.000 0.997 233 E CA 1.717 58.107 56.400 -0.016 0.000 0.801 233 E CB -0.372 29.328 29.700 -0.001 0.000 0.746 233 E HN 0.503 nan 8.360 nan 0.000 0.450 234 R N 0.141 120.623 120.500 -0.030 0.000 2.115 234 R HA -0.031 4.269 4.340 -0.066 0.000 0.230 234 R C 2.371 178.637 176.300 -0.057 0.000 1.111 234 R CA 0.887 56.960 56.100 -0.045 0.000 0.976 234 R CB -0.410 29.855 30.300 -0.059 0.000 0.870 234 R HN 0.315 nan 8.270 nan 0.000 0.445 235 I N 0.731 121.272 120.570 -0.047 0.000 2.286 235 I HA -0.224 3.907 4.170 -0.066 0.000 0.245 235 I C 2.522 178.641 176.117 0.003 0.000 1.104 235 I CA 0.765 62.042 61.300 -0.038 0.000 1.397 235 I CB -0.211 37.781 38.000 -0.013 0.000 1.072 235 I HN 0.117 nan 8.210 nan 0.000 0.417 236 L N 0.930 122.143 121.223 -0.016 0.000 2.083 236 L HA -0.220 4.080 4.340 -0.066 0.000 0.209 236 L C 2.370 179.256 176.870 0.027 0.000 1.083 236 L CA 1.877 56.717 54.840 0.001 0.000 0.752 236 L CB -0.371 41.673 42.059 -0.026 0.000 0.899 236 L HN 0.336 nan 8.230 nan 0.000 0.433 237 E N 0.019 120.225 120.200 0.010 0.000 2.085 237 E HA -0.238 4.072 4.350 -0.066 0.000 0.194 237 E C 2.198 178.817 176.600 0.031 0.000 0.994 237 E CA 1.308 57.717 56.400 0.015 0.000 0.801 237 E CB -0.158 29.539 29.700 -0.005 0.000 0.743 237 E HN 0.636 nan 8.360 nan 0.000 0.453 238 A N 1.655 124.482 122.820 0.011 0.000 1.883 238 A HA -0.241 4.039 4.320 -0.066 0.000 0.217 238 A C 2.023 179.753 177.584 0.243 0.000 1.186 238 A CA 1.394 53.448 52.037 0.028 0.000 0.624 238 A CB -0.372 18.494 19.000 -0.224 0.000 0.822 238 A HN 0.097 nan 8.150 nan 0.000 0.444 239 E N 0.105 120.459 120.200 0.257 0.000 2.038 239 E HA -0.185 4.125 4.350 -0.066 0.000 0.195 239 E C 2.045 178.719 176.600 0.123 0.000 1.000 239 E CA 1.333 57.857 56.400 0.207 0.000 0.803 239 E CB -0.507 29.259 29.700 0.111 0.000 0.750 239 E HN 0.695 nan 8.360 nan 0.000 0.448 240 L N 0.288 121.567 121.223 0.092 0.000 2.217 240 L HA -0.050 4.251 4.340 -0.066 0.000 0.211 240 L C 2.468 179.381 176.870 0.072 0.000 1.107 240 L CA 0.710 55.593 54.840 0.071 0.000 0.783 240 L CB -0.440 41.653 42.059 0.056 0.000 0.919 240 L HN 0.035 nan 8.230 nan 0.000 0.442 241 A N 0.195 123.064 122.820 0.082 0.000 2.015 241 A HA -0.105 4.176 4.320 -0.066 0.000 0.219 241 A C 1.938 179.576 177.584 0.090 0.000 1.163 241 A CA 1.711 53.794 52.037 0.077 0.000 0.646 241 A CB -0.509 18.533 19.000 0.071 0.000 0.806 241 A HN 0.333 nan 8.150 nan 0.000 0.448 242 V N -2.764 117.218 119.914 0.114 0.000 3.376 242 V HA 0.241 4.321 4.120 -0.066 0.000 0.313 242 V C 0.317 176.454 176.094 0.072 0.000 1.393 242 V CA -0.452 61.912 62.300 0.106 0.000 1.125 242 V CB -0.757 31.153 31.823 0.145 0.000 1.037 242 V HN 0.409 nan 8.190 nan 0.000 0.440 264 P HA -0.115 nan 4.420 nan 0.000 0.217 264 P C 1.784 179.021 177.300 -0.106 0.000 1.148 264 P CA 0.643 63.691 63.100 -0.087 0.000 0.828 264 P CB 0.270 31.910 31.700 -0.099 0.000 0.783 265 V N 0.143 119.969 119.914 -0.147 0.000 2.332 265 V HA -0.240 3.840 4.120 -0.066 0.000 0.248 265 V C 2.547 178.525 176.094 -0.193 0.000 1.055 265 V CA 2.572 64.745 62.300 -0.212 0.000 1.038 265 V CB -1.861 29.709 31.823 -0.421 0.000 0.651 265 V HN 0.200 nan 8.190 nan 0.000 0.450 266 T N 0.312 114.766 114.554 -0.168 0.000 2.684 266 T HA -0.186 4.125 4.350 -0.066 0.000 0.267 266 T C 1.847 176.505 174.700 -0.070 0.000 1.036 266 T CA 1.694 63.725 62.100 -0.114 0.000 1.148 266 T CB -0.412 68.401 68.868 -0.091 0.000 0.863 266 T HN 0.454 nan 8.240 nan 0.000 0.436 267 N N 1.144 119.805 118.700 -0.065 0.000 2.149 267 N HA -0.013 4.688 4.740 -0.066 0.000 0.188 267 N C 1.898 177.379 175.510 -0.049 0.000 1.019 267 N CA 1.004 54.026 53.050 -0.047 0.000 0.857 267 N CB -0.392 38.069 38.487 -0.043 0.000 0.997 267 N HN 0.415 nan 8.380 nan 0.000 0.426 268 I N 0.367 120.898 120.570 -0.065 0.000 2.252 268 I HA -0.236 3.895 4.170 -0.066 0.000 0.245 268 I C 2.169 178.268 176.117 -0.029 0.000 1.102 268 I CA 0.682 61.938 61.300 -0.072 0.000 1.385 268 I CB -0.224 37.731 38.000 -0.074 0.000 1.064 268 I HN 0.121 nan 8.210 nan 0.000 0.414 269 C N 0.317 119.611 119.300 -0.010 0.000 2.440 269 C HA -0.137 4.283 4.460 -0.066 0.000 0.278 269 C C 2.838 177.841 174.990 0.022 0.000 1.295 269 C CA 0.710 59.745 59.018 0.028 0.000 1.738 269 C CB -1.030 26.726 27.740 0.028 0.000 1.987 269 C HN 0.517 nan 8.230 nan 0.000 0.492 270 Q N 0.766 120.570 119.800 0.007 0.000 2.084 270 Q HA -0.133 4.167 4.340 -0.066 0.000 0.202 270 Q C 2.538 178.557 176.000 0.032 0.000 0.978 270 Q CA 1.746 57.562 55.803 0.021 0.000 0.844 270 Q CB -0.334 28.409 28.738 0.008 0.000 0.898 270 Q HN 0.742 nan 8.270 nan 0.000 0.426 271 A N 1.267 124.095 122.820 0.012 0.000 1.883 271 A HA -0.176 4.105 4.320 -0.066 0.000 0.217 271 A C 2.325 179.932 177.584 0.040 0.000 1.186 271 A CA 1.712 53.759 52.037 0.015 0.000 0.624 271 A CB -0.905 18.078 19.000 -0.028 0.000 0.822 271 A HN 0.409 nan 8.150 nan 0.000 0.444 272 A N -0.063 122.781 122.820 0.041 0.000 1.883 272 A HA -0.243 4.038 4.320 -0.066 0.000 0.217 272 A C 1.834 179.421 177.584 0.004 0.000 1.186 272 A CA 2.290 54.366 52.037 0.064 0.000 0.624 272 A CB -0.919 18.147 19.000 0.110 0.000 0.822 272 A HN 0.603 nan 8.150 nan 0.000 0.444 273 D N -0.715 119.693 120.400 0.012 0.000 2.106 273 D HA -0.228 4.372 4.640 -0.066 0.000 0.191 273 D C 2.008 178.431 176.300 0.206 0.000 0.997 273 D CA 1.893 55.918 54.000 0.043 0.000 0.834 273 D CB -0.112 40.760 40.800 0.120 0.000 0.956 273 D HN 0.453 nan 8.370 nan 0.000 0.448 274 K N -0.419 120.110 120.400 0.215 0.000 2.044 274 K HA -0.232 4.049 4.320 -0.066 0.000 0.210 274 K C 2.025 178.781 176.600 0.261 0.000 1.049 274 K CA 1.389 57.831 56.287 0.257 0.000 0.927 274 K CB -0.012 32.562 32.500 0.123 0.000 0.713 274 K HN 0.190 nan 8.250 nan 0.000 0.443 275 Q N 0.507 120.386 119.800 0.130 0.000 2.297 275 Q HA -0.036 4.265 4.340 -0.066 0.000 0.204 275 Q C 2.151 178.163 176.000 0.020 0.000 0.962 275 Q CA 0.646 56.500 55.803 0.085 0.000 0.879 275 Q CB -0.050 28.725 28.738 0.061 0.000 0.947 275 Q HN 0.412 nan 8.270 nan 0.000 0.462 276 L N -0.672 120.479 121.223 -0.119 0.000 2.083 276 L HA -0.164 4.137 4.340 -0.066 0.000 0.209 276 L C 1.939 178.654 176.870 -0.258 0.000 1.083 276 L CA 1.037 55.586 54.840 -0.485 0.000 0.752 276 L CB -0.365 40.959 42.059 -1.224 0.000 0.899 276 L HN 0.136 nan 8.230 nan 0.000 0.433 277 F N -0.643 119.400 119.950 0.154 0.000 2.146 277 F HA -0.186 4.303 4.527 -0.064 0.000 0.298 277 F C 2.635 178.537 175.800 0.169 0.000 1.096 277 F CA 1.517 59.687 58.000 0.283 0.000 1.275 277 F CB -0.941 38.186 39.000 0.211 0.000 1.008 277 F HN -0.066 nan 8.300 nan 0.000 0.480 278 T N 0.651 115.382 114.554 0.295 0.000 2.821 278 T HA -0.165 4.145 4.350 -0.066 0.000 0.267 278 T C 1.980 176.783 174.700 0.171 0.000 1.046 278 T CA 0.993 63.211 62.100 0.196 0.000 1.139 278 T CB -0.488 68.467 68.868 0.145 0.000 0.871 278 T HN 0.078 nan 8.240 nan 0.000 0.454 279 L N 1.381 122.673 121.223 0.115 0.000 2.042 279 L HA -0.066 4.234 4.340 -0.066 0.000 0.210 279 L C 2.389 179.376 176.870 0.195 0.000 1.076 279 L CA 1.501 56.409 54.840 0.112 0.000 0.749 279 L CB -0.703 41.357 42.059 0.002 0.000 0.893 279 L HN 0.071 nan 8.230 nan 0.000 0.432 280 V N -0.279 119.735 119.914 0.168 0.000 2.332 280 V HA -0.253 3.827 4.120 -0.066 0.000 0.248 280 V C 2.643 178.831 176.094 0.155 0.000 1.055 280 V CA 1.837 64.242 62.300 0.176 0.000 1.038 280 V CB -0.708 31.249 31.823 0.224 0.000 0.651 280 V HN 0.462 nan 8.190 nan 0.000 0.450 281 E N -1.050 119.253 120.200 0.172 0.000 2.110 281 E HA -0.252 4.058 4.350 -0.066 0.000 0.193 281 E C 1.757 178.427 176.600 0.116 0.000 0.988 281 E CA 1.487 57.969 56.400 0.136 0.000 0.804 281 E CB -0.404 29.380 29.700 0.140 0.000 0.745 281 E HN 0.832 nan 8.360 nan 0.000 0.458 282 W N 1.879 123.162 121.300 -0.028 0.000 2.333 282 W HA -0.227 4.392 4.660 -0.070 0.000 0.316 282 W C 2.405 178.841 176.519 -0.138 0.000 1.215 282 W CA 2.709 60.011 57.345 -0.072 0.000 1.278 282 W CB -0.487 28.922 29.460 -0.085 0.000 1.154 282 W HN 0.045 nan 8.180 nan 0.000 0.486 283 A N 0.504 123.168 122.820 -0.260 0.000 1.933 283 A HA -0.213 4.068 4.320 -0.066 0.000 0.218 283 A C 1.934 179.194 177.584 -0.540 0.000 1.175 283 A CA 1.971 53.513 52.037 -0.825 0.000 0.628 283 A CB -0.791 17.658 19.000 -0.918 0.000 0.814 283 A HN 0.416 nan 8.150 nan 0.000 0.444 284 K N -0.659 119.652 120.400 -0.150 0.000 2.211 284 K HA -0.109 4.171 4.320 -0.066 0.000 0.204 284 K C 1.854 178.419 176.600 -0.059 0.000 1.047 284 K CA 1.331 57.641 56.287 0.037 0.000 0.935 284 K CB -0.119 32.424 32.500 0.071 0.000 0.728 284 K HN 0.424 nan 8.250 nan 0.000 0.452 285 R N 0.161 120.544 120.500 -0.196 0.000 2.300 285 R HA 0.127 4.427 4.340 -0.066 0.000 0.199 285 R C 0.093 176.219 176.300 -0.290 0.000 0.920 285 R CA -0.021 55.958 56.100 -0.203 0.000 1.046 285 R CB 0.338 30.532 30.300 -0.177 0.000 0.984 285 R HN 0.019 nan 8.270 nan 0.000 0.493 286 I N 3.168 123.479 120.570 -0.431 0.000 2.396 286 I HA 0.150 4.280 4.170 -0.066 0.000 0.289 286 I C -2.135 173.928 176.117 -0.089 0.000 1.056 286 I CA -3.285 57.792 61.300 -0.371 0.000 1.365 286 I CB 0.529 38.130 38.000 -0.666 0.000 1.407 286 I HN -0.303 nan 8.210 nan 0.000 0.509 287 P HA -0.006 nan 4.420 nan 0.000 0.261 287 P C 0.167 177.436 177.300 -0.052 0.000 1.183 287 P CA 0.773 63.755 63.100 -0.197 0.000 0.761 287 P CB 0.121 31.677 31.700 -0.239 0.000 0.785 288 H N -0.223 118.911 119.070 0.107 0.000 3.863 288 H HA -0.221 4.295 4.556 -0.067 0.000 0.160 288 H C 1.064 176.497 175.328 0.176 0.000 0.870 288 H CA 1.123 57.222 56.048 0.085 0.000 1.247 288 H CB -2.133 27.622 29.762 -0.012 0.000 0.921 288 H HN 0.454 nan 8.280 nan 0.000 0.421 289 F N 2.384 122.474 119.950 0.233 0.000 2.102 289 F HA -0.123 4.364 4.527 -0.067 0.000 0.298 289 F C 2.304 178.173 175.800 0.115 0.000 1.105 289 F CA 2.051 60.189 58.000 0.230 0.000 1.239 289 F CB -0.137 38.900 39.000 0.063 0.000 0.991 289 F HN 0.060 nan 8.300 nan 0.000 0.474 290 S N -0.207 115.551 115.700 0.097 0.000 2.469 290 S HA -0.155 4.276 4.470 -0.066 0.000 0.238 290 S C 1.468 176.031 174.600 -0.061 0.000 0.998 290 S CA 1.227 59.419 58.200 -0.013 0.000 0.957 290 S CB -0.337 62.902 63.200 0.065 0.000 0.764 290 S HN 0.407 nan 8.310 nan 0.000 0.514 291 E N 0.562 120.746 120.200 -0.027 0.000 2.447 291 E HA 0.244 4.555 4.350 -0.066 0.000 0.195 291 E C 0.156 176.723 176.600 -0.054 0.000 1.028 291 E CA -0.069 56.322 56.400 -0.016 0.000 0.876 291 E CB -0.036 29.690 29.700 0.044 0.000 0.885 291 E HN 0.442 nan 8.360 nan 0.000 0.500 292 L N 1.846 123.002 121.223 -0.112 0.000 2.467 292 L HA 0.154 4.455 4.340 -0.066 0.000 0.270 292 L C -1.977 174.816 176.870 -0.128 0.000 1.205 292 L CA -1.892 52.872 54.840 -0.128 0.000 0.828 292 L CB -0.011 41.935 42.059 -0.188 0.000 1.101 292 L HN -0.130 nan 8.230 nan 0.000 0.479 293 P HA -0.096 nan 4.420 nan 0.000 0.264 293 P C 0.454 177.704 177.300 -0.083 0.000 1.183 293 P CA -0.110 62.951 63.100 -0.064 0.000 0.763 293 P CB 0.509 32.186 31.700 -0.038 0.000 0.807 294 L N 3.665 124.851 121.223 -0.062 0.000 2.051 294 L HA -0.255 4.046 4.340 -0.066 0.000 0.214 294 L C 1.359 178.214 176.870 -0.025 0.000 1.076 294 L CA 2.178 56.988 54.840 -0.050 0.000 0.758 294 L CB -1.021 41.025 42.059 -0.021 0.000 0.890 294 L HN 0.244 nan 8.230 nan 0.000 0.433 295 D N -0.224 120.169 120.400 -0.012 0.000 2.178 295 D HA -0.161 4.439 4.640 -0.066 0.000 0.201 295 D C 1.791 178.102 176.300 0.019 0.000 0.980 295 D CA 1.386 55.393 54.000 0.011 0.000 0.842 295 D CB -0.225 40.582 40.800 0.012 0.000 0.948 295 D HN 0.493 nan 8.370 nan 0.000 0.472 296 D N 0.265 120.663 120.400 -0.004 0.000 2.149 296 D HA -0.071 4.529 4.640 -0.066 0.000 0.201 296 D C 2.073 178.382 176.300 0.016 0.000 0.972 296 D CA 0.517 54.524 54.000 0.011 0.000 0.835 296 D CB -0.195 40.601 40.800 -0.006 0.000 0.966 296 D HN 0.328 nan 8.370 nan 0.000 0.476 297 Q N 0.364 120.109 119.800 -0.091 0.000 2.096 297 Q HA -0.105 4.195 4.340 -0.066 0.000 0.204 297 Q C 2.358 178.477 176.000 0.198 0.000 0.982 297 Q CA 0.943 56.680 55.803 -0.110 0.000 0.850 297 Q CB -0.007 28.532 28.738 -0.331 0.000 0.901 297 Q HN 0.157 nan 8.270 nan 0.000 0.422 298 V N 1.062 121.050 119.914 0.123 0.000 2.261 298 V HA -0.272 3.808 4.120 -0.066 0.000 0.246 298 V C 2.177 178.365 176.094 0.157 0.000 1.047 298 V CA 1.681 64.067 62.300 0.143 0.000 1.015 298 V CB -0.493 31.386 31.823 0.093 0.000 0.642 298 V HN 0.332 nan 8.190 nan 0.000 0.446 299 I N -0.440 120.208 120.570 0.129 0.000 2.163 299 I HA -0.292 3.838 4.170 -0.066 0.000 0.243 299 I C 2.366 178.583 176.117 0.166 0.000 1.085 299 I CA 1.702 63.081 61.300 0.131 0.000 1.347 299 I CB -0.341 37.719 38.000 0.101 0.000 1.044 299 I HN 0.254 nan 8.210 nan 0.000 0.408 300 L N -0.074 121.272 121.223 0.206 0.000 2.046 300 L HA -0.236 4.065 4.340 -0.066 0.000 0.208 300 L C 2.512 179.516 176.870 0.223 0.000 1.077 300 L CA 1.409 56.393 54.840 0.240 0.000 0.747 300 L CB -0.497 41.782 42.059 0.365 0.000 0.896 300 L HN 0.290 nan 8.230 nan 0.000 0.432 301 L N -0.896 120.485 121.223 0.263 0.000 2.109 301 L HA -0.147 4.153 4.340 -0.066 0.000 0.207 301 L C 2.804 179.842 176.870 0.279 0.000 1.086 301 L CA 1.019 55.998 54.840 0.231 0.000 0.760 301 L CB -0.366 41.833 42.059 0.234 0.000 0.910 301 L HN 0.179 nan 8.230 nan 0.000 0.437 302 R N -0.303 120.353 120.500 0.260 0.000 2.092 302 R HA -0.076 4.224 4.340 -0.066 0.000 0.231 302 R C 2.387 178.890 176.300 0.338 0.000 1.119 302 R CA 1.162 57.456 56.100 0.323 0.000 0.970 302 R CB -0.320 30.108 30.300 0.213 0.000 0.864 302 R HN 0.325 nan 8.270 nan 0.000 0.440 303 A N 0.154 123.093 122.820 0.198 0.000 1.930 303 A HA -0.039 4.242 4.320 -0.066 0.000 0.217 303 A C 2.086 179.673 177.584 0.004 0.000 1.175 303 A CA 1.728 53.827 52.037 0.102 0.000 0.627 303 A CB -0.430 18.624 19.000 0.091 0.000 0.815 303 A HN 0.452 nan 8.150 nan 0.000 0.443 304 G N -1.480 107.339 108.800 0.032 0.000 2.939 304 G HA2 0.063 3.983 3.960 -0.066 0.000 0.216 304 G HA3 0.063 3.983 3.960 -0.066 0.000 0.216 304 G C 1.310 176.130 174.900 -0.134 0.000 1.125 304 G CA 0.509 45.570 45.100 -0.065 0.000 0.766 304 G HN 0.744 nan 8.290 nan 0.000 0.541 305 W N 1.651 122.904 121.300 -0.079 0.000 2.321 305 W HA -0.211 4.420 4.660 -0.048 0.000 0.306 305 W C 1.413 177.846 176.519 -0.143 0.000 1.217 305 W CA 1.060 58.325 57.345 -0.133 0.000 1.257 305 W CB -0.766 28.593 29.460 -0.168 0.000 1.145 305 W HN 0.210 nan 8.180 nan 0.000 0.509 306 N N 1.020 119.063 118.700 -1.095 0.000 2.109 306 N HA -0.171 4.530 4.740 -0.066 0.000 0.188 306 N C 1.796 177.020 175.510 -0.476 0.000 1.034 306 N CA 2.380 54.820 53.050 -1.017 0.000 0.846 306 N CB -0.654 36.977 38.487 -1.426 0.000 1.010 306 N HN 0.298 nan 8.380 nan 0.000 0.425 307 E N 0.128 120.074 120.200 -0.423 0.000 2.097 307 E HA -0.182 4.129 4.350 -0.066 0.000 0.196 307 E C 2.076 178.501 176.600 -0.291 0.000 1.000 307 E CA 0.971 57.188 56.400 -0.304 0.000 0.804 307 E CB -0.209 29.347 29.700 -0.240 0.000 0.740 307 E HN 0.355 nan 8.360 nan 0.000 0.454 308 L N 0.540 121.601 121.223 -0.271 0.000 2.012 308 L HA -0.234 4.066 4.340 -0.066 0.000 0.210 308 L C 2.462 179.133 176.870 -0.333 0.000 1.073 308 L CA 1.088 55.737 54.840 -0.318 0.000 0.748 308 L CB -0.346 41.533 42.059 -0.301 0.000 0.891 308 L HN 0.188 nan 8.230 nan 0.000 0.431 309 L N -0.947 120.144 121.223 -0.220 0.000 2.131 309 L HA -0.139 4.161 4.340 -0.066 0.000 0.206 309 L C 2.458 179.187 176.870 -0.234 0.000 1.087 309 L CA 0.904 55.665 54.840 -0.133 0.000 0.767 309 L CB -0.279 41.816 42.059 0.060 0.000 0.917 309 L HN 0.207 nan 8.230 nan 0.000 0.441 310 I N 0.315 120.660 120.570 -0.376 0.000 2.226 310 I HA -0.297 3.834 4.170 -0.066 0.000 0.245 310 I C 2.845 178.438 176.117 -0.873 0.000 1.100 310 I CA 1.264 62.042 61.300 -0.869 0.000 1.374 310 I CB -0.441 37.248 38.000 -0.519 0.000 1.057 310 I HN 0.189 nan 8.210 nan 0.000 0.413 311 A N 0.050 122.567 122.820 -0.505 0.000 1.908 311 A HA -0.234 4.046 4.320 -0.066 0.000 0.218 311 A C 2.491 179.872 177.584 -0.339 0.000 1.181 311 A CA 2.435 54.244 52.037 -0.380 0.000 0.627 311 A CB -0.817 18.003 19.000 -0.300 0.000 0.818 311 A HN 0.405 nan 8.150 nan 0.000 0.445 312 S N -0.309 115.190 115.700 -0.334 0.000 2.345 312 S HA -0.121 4.309 4.470 -0.066 0.000 0.220 312 S C 1.687 176.236 174.600 -0.085 0.000 1.031 312 S CA 1.650 59.727 58.200 -0.204 0.000 0.996 312 S CB -0.646 62.431 63.200 -0.206 0.000 0.882 312 S HN 0.860 nan 8.310 nan 0.000 0.445 313 F N 2.203 122.106 119.950 -0.078 0.000 2.293 313 F HA 0.106 4.600 4.527 -0.056 0.000 0.300 313 F C 2.074 177.832 175.800 -0.070 0.000 1.086 313 F CA 0.727 58.690 58.000 -0.063 0.000 1.375 313 F CB -1.184 37.777 39.000 -0.065 0.000 1.045 313 F HN 0.007 nan 8.300 nan 0.000 0.516 314 S N -0.092 115.412 115.700 -0.327 0.000 2.355 314 S HA -0.226 4.205 4.470 -0.066 0.000 0.222 314 S C 2.050 176.617 174.600 -0.057 0.000 1.031 314 S CA 1.316 59.404 58.200 -0.187 0.000 0.993 314 S CB -0.877 62.123 63.200 -0.334 0.000 0.859 314 S HN 0.652 nan 8.310 nan 0.000 0.453 315 H N 1.495 120.486 119.070 -0.132 0.000 2.389 315 H HA 0.073 4.588 4.556 -0.067 0.000 0.299 315 H C 2.430 177.742 175.328 -0.028 0.000 1.081 315 H CA 1.313 57.315 56.048 -0.077 0.000 1.345 315 H CB -0.095 29.616 29.762 -0.086 0.000 1.393 315 H HN 0.245 nan 8.280 nan 0.000 0.520 316 R N 0.280 120.812 120.500 0.053 0.000 2.127 316 R HA -0.076 4.225 4.340 -0.066 0.000 0.238 316 R C 1.750 178.047 176.300 -0.005 0.000 1.134 316 R CA 1.503 57.625 56.100 0.036 0.000 0.975 316 R CB 0.069 30.422 30.300 0.089 0.000 0.865 316 R HN 0.155 nan 8.270 nan 0.000 0.447 317 S N 0.755 116.456 115.700 0.001 0.000 2.593 317 S HA 0.011 4.441 4.470 -0.066 0.000 0.217 317 S C 1.614 176.194 174.600 -0.033 0.000 0.966 317 S CA 0.393 58.597 58.200 0.006 0.000 0.914 317 S CB -0.110 63.106 63.200 0.027 0.000 0.776 317 S HN 0.498 nan 8.310 nan 0.000 0.523 318 I N -0.288 120.222 120.570 -0.099 0.000 2.454 318 I HA -0.047 4.084 4.170 -0.066 0.000 0.254 318 I C 2.069 178.150 176.117 -0.059 0.000 1.156 318 I CA 1.189 62.425 61.300 -0.106 0.000 1.433 318 I CB -0.456 37.428 38.000 -0.193 0.000 1.082 318 I HN 0.197 nan 8.210 nan 0.000 0.432 319 A N 0.855 123.650 122.820 -0.042 0.000 2.206 319 A HA 0.316 4.597 4.320 -0.066 0.000 0.211 319 A C 0.997 178.592 177.584 0.018 0.000 1.158 319 A CA 0.438 52.468 52.037 -0.010 0.000 0.761 319 A CB -0.379 18.620 19.000 -0.003 0.000 0.801 319 A HN 0.280 nan 8.150 nan 0.000 0.473 320 V N 0.016 119.950 119.914 0.034 0.000 2.628 320 V HA 0.313 4.394 4.120 -0.066 0.000 0.306 320 V C -0.148 175.984 176.094 0.064 0.000 1.045 320 V CA -0.868 61.478 62.300 0.078 0.000 0.905 320 V CB 1.939 33.859 31.823 0.161 0.000 0.997 320 V HN 0.411 nan 8.190 nan 0.000 0.436 321 K N 3.005 123.449 120.400 0.073 0.000 2.156 321 K HA 0.296 4.577 4.320 -0.066 0.000 0.271 321 K C -0.087 176.539 176.600 0.043 0.000 0.995 321 K CA -0.261 56.056 56.287 0.050 0.000 0.890 321 K CB 0.589 33.117 32.500 0.047 0.000 1.073 321 K HN 0.766 nan 8.250 nan 0.000 0.454 322 D N 1.539 121.938 120.400 -0.001 0.000 2.751 322 D HA -0.185 4.415 4.640 -0.066 0.000 0.233 322 D C -0.257 175.955 176.300 -0.147 0.000 1.149 322 D CA 1.557 55.509 54.000 -0.080 0.000 0.682 322 D CB -0.958 39.748 40.800 -0.158 0.000 1.068 322 D HN 0.789 nan 8.370 nan 0.000 0.429 323 G N -0.575 108.235 108.800 0.015 0.000 2.623 323 G HA2 0.622 4.542 3.960 -0.066 0.000 0.290 323 G HA3 0.622 4.542 3.960 -0.066 0.000 0.290 323 G C -0.657 174.190 174.900 -0.088 0.000 1.437 323 G CA -0.642 44.432 45.100 -0.044 0.000 0.798 323 G HN 0.275 nan 8.290 nan 0.000 0.488 324 I N -1.852 118.623 120.570 -0.159 0.000 2.693 324 I HA 0.825 4.956 4.170 -0.066 0.000 0.303 324 I C -1.330 174.684 176.117 -0.172 0.000 1.025 324 I CA -1.356 59.859 61.300 -0.142 0.000 1.086 324 I CB 2.128 40.013 38.000 -0.192 0.000 1.268 324 I HN 0.181 nan 8.210 nan 0.000 0.440 325 L N 5.955 127.155 121.223 -0.037 0.000 2.276 325 L HA 0.502 4.802 4.340 -0.066 0.000 0.286 325 L C -0.109 176.757 176.870 -0.006 0.000 1.024 325 L CA -0.120 54.731 54.840 0.019 0.000 0.826 325 L CB 1.110 43.213 42.059 0.073 0.000 1.211 325 L HN 0.547 nan 8.230 nan 0.000 0.422 326 L N 1.992 123.192 121.223 -0.037 0.000 2.439 326 L HA 0.393 4.694 4.340 -0.066 0.000 0.261 326 L C 1.603 178.479 176.870 0.009 0.000 1.153 326 L CA -0.333 54.476 54.840 -0.052 0.000 0.808 326 L CB 0.711 42.723 42.059 -0.077 0.000 1.126 326 L HN 0.761 nan 8.230 nan 0.000 0.460 327 A N 0.277 123.109 122.820 0.021 0.000 2.121 327 A HA -0.114 4.167 4.320 -0.066 0.000 0.218 327 A C 1.869 179.472 177.584 0.032 0.000 1.154 327 A CA 1.620 53.680 52.037 0.039 0.000 0.679 327 A CB -0.852 18.177 19.000 0.050 0.000 0.795 327 A HN 0.895 nan 8.150 nan 0.000 0.458 328 T N -4.112 110.454 114.554 0.021 0.000 3.148 328 T HA 0.373 4.684 4.350 -0.066 0.000 0.253 328 T C 1.377 176.089 174.700 0.021 0.000 1.134 328 T CA 0.989 63.100 62.100 0.018 0.000 1.051 328 T CB -0.140 68.734 68.868 0.010 0.000 0.959 328 T HN 1.586 nan 8.240 nan 0.000 0.525 329 G N 0.955 109.771 108.800 0.027 0.000 2.159 329 G HA2 -0.202 3.718 3.960 -0.066 0.000 0.256 329 G HA3 -0.202 3.718 3.960 -0.066 0.000 0.256 329 G C -0.113 174.813 174.900 0.044 0.000 0.977 329 G CA 0.067 45.188 45.100 0.035 0.000 0.652 329 G HN 0.612 nan 8.290 nan 0.000 0.531 330 L N 0.831 122.077 121.223 0.039 0.000 2.325 330 L HA 0.556 4.856 4.340 -0.066 0.000 0.279 330 L C 0.570 177.493 176.870 0.088 0.000 1.054 330 L CA -1.198 53.675 54.840 0.055 0.000 0.804 330 L CB 1.492 43.566 42.059 0.024 0.000 1.200 330 L HN 0.275 nan 8.230 nan 0.000 0.436 331 H N 2.689 121.770 119.070 0.018 0.000 2.459 331 H HA 0.442 4.959 4.556 -0.065 0.000 0.332 331 H C -1.504 173.851 175.328 0.047 0.000 1.094 331 H CA -0.528 55.544 56.048 0.039 0.000 1.224 331 H CB 1.931 31.724 29.762 0.052 0.000 1.449 331 H HN 0.247 nan 8.280 nan 0.000 0.484 332 V N 6.697 126.438 119.914 -0.289 0.000 2.357 332 V HA 0.095 4.175 4.120 -0.066 0.000 0.284 332 V C 0.488 176.435 176.094 -0.245 0.000 1.018 332 V CA -0.762 61.448 62.300 -0.150 0.000 0.841 332 V CB 0.964 32.744 31.823 -0.072 0.000 0.991 332 V HN 0.754 nan 8.190 nan 0.000 0.437 333 H N 4.634 123.648 119.070 -0.094 0.000 2.562 333 H HA 0.258 4.775 4.556 -0.064 0.000 0.352 333 H C 1.305 176.485 175.328 -0.247 0.000 1.125 333 H CA -0.026 56.041 56.048 0.032 0.000 1.379 333 H CB 1.181 31.041 29.762 0.164 0.000 1.464 333 H HN 0.660 nan 8.280 nan 0.000 0.563 334 R N 2.829 123.151 120.500 -0.297 0.000 2.134 334 R HA -0.230 4.070 4.340 -0.066 0.000 0.248 334 R C 1.277 177.598 176.300 0.034 0.000 1.143 334 R CA 2.156 58.149 56.100 -0.180 0.000 0.957 334 R CB 0.037 30.375 30.300 0.063 0.000 0.867 334 R HN 0.641 nan 8.270 nan 0.000 0.441 335 N N -0.084 118.826 118.700 0.350 0.000 2.166 335 N HA -0.160 4.540 4.740 -0.066 0.000 0.186 335 N C 1.728 177.268 175.510 0.049 0.000 1.019 335 N CA 1.584 54.734 53.050 0.167 0.000 0.856 335 N CB -0.496 38.042 38.487 0.084 0.000 0.993 335 N HN 0.202 nan 8.380 nan 0.000 0.426 336 S N 0.422 116.122 115.700 -0.000 0.000 2.368 336 S HA -0.010 4.421 4.470 -0.066 0.000 0.224 336 S C 1.985 176.485 174.600 -0.166 0.000 1.029 336 S CA 1.217 59.372 58.200 -0.076 0.000 0.988 336 S CB -0.246 62.918 63.200 -0.060 0.000 0.838 336 S HN 0.372 nan 8.310 nan 0.000 0.462 337 A N 1.467 124.060 122.820 -0.377 0.000 1.902 337 A HA -0.132 4.148 4.320 -0.066 0.000 0.217 337 A C 2.090 179.526 177.584 -0.247 0.000 1.181 337 A CA 1.605 53.365 52.037 -0.462 0.000 0.623 337 A CB -1.236 17.095 19.000 -1.115 0.000 0.818 337 A HN 0.754 nan 8.150 nan 0.000 0.443 338 H N 0.365 119.326 119.070 -0.182 0.000 2.353 338 H HA -0.116 4.401 4.556 -0.066 0.000 0.300 338 H C 2.656 177.957 175.328 -0.044 0.000 1.090 338 H CA 2.020 58.026 56.048 -0.070 0.000 1.327 338 H CB -0.221 29.518 29.762 -0.039 0.000 1.383 338 H HN 0.685 nan 8.280 nan 0.000 0.508 339 S N 0.338 116.076 115.700 0.063 0.000 2.507 339 S HA 0.049 4.480 4.470 -0.066 0.000 0.235 339 S C 1.950 176.552 174.600 0.002 0.000 0.988 339 S CA 0.596 58.812 58.200 0.027 0.000 0.944 339 S CB 0.025 63.228 63.200 0.006 0.000 0.762 339 S HN 0.402 nan 8.310 nan 0.000 0.526 340 A N 0.263 123.070 122.820 -0.022 0.000 2.348 340 A HA 0.646 4.927 4.320 -0.066 0.000 0.224 340 A C 1.573 179.165 177.584 0.013 0.000 1.227 340 A CA 0.255 52.278 52.037 -0.024 0.000 0.885 340 A CB -0.769 18.192 19.000 -0.064 0.000 0.933 340 A HN 1.455 nan 8.150 nan 0.000 0.506 341 G N -1.098 107.715 108.800 0.021 0.000 2.143 341 G HA2 -0.196 3.725 3.960 -0.066 0.000 0.249 341 G HA3 -0.196 3.725 3.960 -0.066 0.000 0.249 341 G C 0.626 175.564 174.900 0.064 0.000 0.981 341 G CA 0.710 45.845 45.100 0.058 0.000 0.665 341 G HN 1.652 nan 8.290 nan 0.000 0.528 342 V N -2.304 117.601 119.914 -0.014 0.000 2.915 342 V HA 0.726 4.806 4.120 -0.066 0.000 0.364 342 V C 1.739 177.732 176.094 -0.168 0.000 1.354 342 V CA 0.957 63.228 62.300 -0.048 0.000 1.213 342 V CB 0.023 31.834 31.823 -0.021 0.000 1.268 342 V HN 0.744 nan 8.190 nan 0.000 0.557 343 G N 1.185 109.780 108.800 -0.341 0.000 2.404 343 G HA2 -0.097 3.824 3.960 -0.066 0.000 0.215 343 G HA3 -0.097 3.824 3.960 -0.066 0.000 0.215 343 G C 1.560 176.193 174.900 -0.445 0.000 1.174 343 G CA 1.264 45.811 45.100 -0.922 0.000 0.780 343 G HN 0.850 nan 8.290 nan 0.000 0.537 344 A N 0.799 123.518 122.820 -0.168 0.000 1.865 344 A HA -0.053 4.227 4.320 -0.066 0.000 0.217 344 A C 2.375 179.965 177.584 0.009 0.000 1.191 344 A CA 1.788 53.818 52.037 -0.012 0.000 0.623 344 A CB -0.521 18.498 19.000 0.032 0.000 0.826 344 A HN 0.425 nan 8.150 nan 0.000 0.444 345 I N -1.770 118.798 120.570 -0.004 0.000 2.286 345 I HA -0.166 3.965 4.170 -0.066 0.000 0.248 345 I C 2.076 178.197 176.117 0.007 0.000 1.115 345 I CA 1.134 62.427 61.300 -0.012 0.000 1.392 345 I CB -0.490 37.460 38.000 -0.082 0.000 1.065 345 I HN 0.377 nan 8.210 nan 0.000 0.418 346 F N 1.338 121.214 119.950 -0.123 0.000 2.095 346 F HA -0.278 4.213 4.527 -0.060 0.000 0.298 346 F C 2.218 177.995 175.800 -0.038 0.000 1.104 346 F CA 2.131 60.079 58.000 -0.086 0.000 1.232 346 F CB -0.350 38.573 39.000 -0.128 0.000 0.987 346 F HN 0.136 nan 8.300 nan 0.000 0.475 347 D N -0.215 120.290 120.400 0.175 0.000 2.178 347 D HA -0.136 4.465 4.640 -0.066 0.000 0.201 347 D C 2.382 178.694 176.300 0.020 0.000 0.980 347 D CA 0.964 55.042 54.000 0.130 0.000 0.842 347 D CB -0.307 40.603 40.800 0.183 0.000 0.948 347 D HN 0.335 nan 8.370 nan 0.000 0.472 348 R N 0.346 120.845 120.500 -0.003 0.000 2.073 348 R HA -0.081 4.220 4.340 -0.066 0.000 0.234 348 R C 2.397 178.652 176.300 -0.075 0.000 1.134 348 R CA 0.738 56.819 56.100 -0.031 0.000 0.952 348 R CB -0.566 29.718 30.300 -0.026 0.000 0.850 348 R HN 0.101 nan 8.270 nan 0.000 0.433 349 V N 1.922 121.765 119.914 -0.119 0.000 2.255 349 V HA -0.266 3.814 4.120 -0.066 0.000 0.247 349 V C 2.432 178.423 176.094 -0.172 0.000 1.051 349 V CA 1.815 64.015 62.300 -0.167 0.000 1.018 349 V CB -0.496 31.201 31.823 -0.211 0.000 0.641 349 V HN 0.291 nan 8.190 nan 0.000 0.445 350 L N 0.324 121.431 121.223 -0.193 0.000 2.017 350 L HA -0.186 4.114 4.340 -0.066 0.000 0.208 350 L C 2.778 179.606 176.870 -0.071 0.000 1.073 350 L CA 2.272 57.035 54.840 -0.128 0.000 0.745 350 L CB -1.169 40.845 42.059 -0.075 0.000 0.894 350 L HN 0.625 nan 8.230 nan 0.000 0.432 351 T N -3.493 111.031 114.554 -0.050 0.000 2.852 351 T HA -0.090 4.220 4.350 -0.066 0.000 0.256 351 T C 1.629 176.302 174.700 -0.045 0.000 1.038 351 T CA 0.791 62.871 62.100 -0.033 0.000 1.141 351 T CB -0.174 68.687 68.868 -0.012 0.000 0.869 351 T HN 0.318 nan 8.240 nan 0.000 0.439 352 E N 0.591 120.757 120.200 -0.057 0.000 2.230 352 E HA 0.217 4.528 4.350 -0.066 0.000 0.192 352 E C 1.948 178.501 176.600 -0.079 0.000 0.987 352 E CA 0.495 56.857 56.400 -0.063 0.000 0.841 352 E CB 0.061 29.723 29.700 -0.064 0.000 0.783 352 E HN 0.489 nan 8.360 nan 0.000 0.481 353 L N -0.651 120.514 121.223 -0.096 0.000 2.546 353 L HA 0.043 4.344 4.340 -0.066 0.000 0.182 353 L C 2.257 179.071 176.870 -0.094 0.000 1.167 353 L CA 0.109 54.882 54.840 -0.111 0.000 0.845 353 L CB -0.483 41.480 42.059 -0.161 0.000 1.134 353 L HN -0.065 nan 8.230 nan 0.000 0.500 354 V N -0.112 119.741 119.914 -0.101 0.000 2.255 354 V HA -0.280 3.800 4.120 -0.066 0.000 0.247 354 V C 2.644 178.699 176.094 -0.065 0.000 1.051 354 V CA 2.278 64.527 62.300 -0.085 0.000 1.018 354 V CB -0.595 31.176 31.823 -0.086 0.000 0.641 354 V HN 0.351 nan 8.190 nan 0.000 0.445 355 S N -0.744 114.923 115.700 -0.056 0.000 2.368 355 S HA -0.177 4.253 4.470 -0.066 0.000 0.225 355 S C 2.055 176.632 174.600 -0.039 0.000 1.030 355 S CA 1.232 59.407 58.200 -0.041 0.000 0.999 355 S CB -0.251 62.929 63.200 -0.032 0.000 0.844 355 S HN 0.469 nan 8.310 nan 0.000 0.459 356 K N 1.145 121.518 120.400 -0.044 0.000 2.057 356 K HA 0.115 4.396 4.320 -0.066 0.000 0.206 356 K C 2.056 178.634 176.600 -0.037 0.000 1.050 356 K CA 0.998 57.260 56.287 -0.041 0.000 0.935 356 K CB -0.573 31.898 32.500 -0.048 0.000 0.715 356 K HN 0.418 nan 8.250 nan 0.000 0.439 357 M N 0.225 119.804 119.600 -0.035 0.000 2.108 357 M HA -0.165 4.275 4.480 -0.066 0.000 0.261 357 M C 2.443 178.728 176.300 -0.025 0.000 1.066 357 M CA 1.562 56.855 55.300 -0.011 0.000 1.107 357 M CB -0.323 32.283 32.600 0.009 0.000 1.356 357 M HN 0.089 nan 8.290 nan 0.000 0.406 358 R N 0.634 121.107 120.500 -0.046 0.000 2.080 358 R HA -0.184 4.116 4.340 -0.066 0.000 0.236 358 R C 1.535 177.819 176.300 -0.027 0.000 1.137 358 R CA 2.092 58.166 56.100 -0.044 0.000 0.943 358 R CB -0.247 30.027 30.300 -0.043 0.000 0.846 358 R HN 0.288 nan 8.270 nan 0.000 0.431 359 D N 0.528 120.912 120.400 -0.026 0.000 2.178 359 D HA -0.181 4.420 4.640 -0.066 0.000 0.201 359 D C 1.761 178.047 176.300 -0.022 0.000 0.980 359 D CA 1.749 55.736 54.000 -0.021 0.000 0.842 359 D CB -0.067 40.720 40.800 -0.022 0.000 0.948 359 D HN 0.521 nan 8.370 nan 0.000 0.472 360 M N -1.200 118.381 119.600 -0.030 0.000 2.428 360 M HA 0.199 4.639 4.480 -0.066 0.000 0.239 360 M C -0.337 175.933 176.300 -0.051 0.000 1.121 360 M CA 0.161 55.433 55.300 -0.048 0.000 1.019 360 M CB 0.343 32.906 32.600 -0.062 0.000 1.485 360 M HN -0.277 nan 8.290 nan 0.000 0.484 361 Q N 1.823 121.613 119.800 -0.016 0.000 2.451 361 Q HA -0.149 4.151 4.340 -0.066 0.000 0.305 361 Q C -0.153 175.872 176.000 0.040 0.000 1.345 361 Q CA 0.712 56.525 55.803 0.016 0.000 0.854 361 Q CB -1.776 26.986 28.738 0.041 0.000 1.162 361 Q HN 0.793 nan 8.270 nan 0.000 0.440 362 M N 2.102 121.733 119.600 0.051 0.000 2.261 362 M HA -0.036 4.404 4.480 -0.066 0.000 0.350 362 M C 0.507 176.954 176.300 0.245 0.000 1.343 362 M CA 0.808 56.168 55.300 0.100 0.000 1.003 362 M CB 0.341 33.011 32.600 0.118 0.000 1.848 362 M HN 0.277 nan 8.290 nan 0.000 0.456 363 D N 4.309 124.830 120.400 0.202 0.000 2.437 363 D HA 0.243 4.843 4.640 -0.066 0.000 0.259 363 D C 0.212 176.550 176.300 0.064 0.000 1.118 363 D CA -0.461 53.682 54.000 0.239 0.000 1.017 363 D CB 0.719 41.712 40.800 0.321 0.000 1.120 363 D HN 0.586 nan 8.370 nan 0.000 0.541 364 K N -0.913 119.518 120.400 0.052 0.000 2.148 364 K HA -0.063 4.217 4.320 -0.066 0.000 0.204 364 K C 1.813 178.357 176.600 -0.093 0.000 1.050 364 K CA 1.246 57.482 56.287 -0.084 0.000 0.942 364 K CB -0.207 32.306 32.500 0.021 0.000 0.724 364 K HN 0.454 nan 8.250 nan 0.000 0.446 365 T N 1.387 115.894 114.554 -0.077 0.000 2.737 365 T HA -0.131 4.179 4.350 -0.066 0.000 0.265 365 T C 1.559 176.146 174.700 -0.189 0.000 1.038 365 T CA 1.331 63.300 62.100 -0.218 0.000 1.144 365 T CB -0.121 68.405 68.868 -0.570 0.000 0.866 365 T HN 0.322 nan 8.240 nan 0.000 0.434 366 E N 0.661 120.812 120.200 -0.081 0.000 2.051 366 E HA -0.107 4.204 4.350 -0.066 0.000 0.192 366 E C 2.169 178.741 176.600 -0.048 0.000 0.991 366 E CA 0.866 57.271 56.400 0.008 0.000 0.799 366 E CB -0.305 29.458 29.700 0.106 0.000 0.748 366 E HN 0.203 nan 8.360 nan 0.000 0.449 367 L N 1.001 122.135 121.223 -0.148 0.000 1.990 367 L HA -0.134 4.166 4.340 -0.066 0.000 0.213 367 L C 2.250 179.047 176.870 -0.122 0.000 1.072 367 L CA 2.400 57.107 54.840 -0.222 0.000 0.755 367 L CB -0.997 40.759 42.059 -0.506 0.000 0.889 367 L HN 0.142 nan 8.230 nan 0.000 0.432 368 G N -1.291 107.465 108.800 -0.074 0.000 2.476 368 G HA2 -0.315 3.606 3.960 -0.066 0.000 0.218 368 G HA3 -0.315 3.606 3.960 -0.066 0.000 0.218 368 G C 1.587 176.559 174.900 0.119 0.000 1.164 368 G CA 1.155 46.295 45.100 0.067 0.000 0.768 368 G HN 0.564 nan 8.290 nan 0.000 0.560 369 C N 0.066 119.399 119.300 0.055 0.000 2.446 369 C HA 0.131 4.552 4.460 -0.066 0.000 0.277 369 C C 2.930 177.990 174.990 0.117 0.000 1.275 369 C CA 0.436 59.512 59.018 0.097 0.000 1.727 369 C CB -1.080 26.714 27.740 0.090 0.000 2.010 369 C HN 0.437 nan 8.230 nan 0.000 0.486 370 L N 0.339 121.600 121.223 0.063 0.000 2.042 370 L HA -0.184 4.116 4.340 -0.066 0.000 0.210 370 L C 2.891 179.776 176.870 0.025 0.000 1.076 370 L CA 1.604 56.465 54.840 0.035 0.000 0.749 370 L CB -0.622 41.421 42.059 -0.026 0.000 0.893 370 L HN 0.356 nan 8.230 nan 0.000 0.432 371 R N -0.246 120.257 120.500 0.005 0.000 2.081 371 R HA -0.135 4.165 4.340 -0.066 0.000 0.235 371 R C 2.397 178.810 176.300 0.187 0.000 1.131 371 R CA 1.318 57.407 56.100 -0.018 0.000 0.960 371 R CB -0.478 29.690 30.300 -0.220 0.000 0.856 371 R HN 0.358 nan 8.270 nan 0.000 0.436 372 A N 1.050 124.027 122.820 0.263 0.000 1.969 372 A HA -0.111 4.169 4.320 -0.066 0.000 0.218 372 A C 2.111 179.763 177.584 0.114 0.000 1.169 372 A CA 1.056 53.170 52.037 0.128 0.000 0.635 372 A CB -0.386 18.683 19.000 0.115 0.000 0.810 372 A HN 0.175 nan 8.150 nan 0.000 0.445 373 I N -0.557 120.124 120.570 0.186 0.000 2.226 373 I HA -0.218 3.912 4.170 -0.066 0.000 0.245 373 I C 2.345 178.551 176.117 0.149 0.000 1.100 373 I CA 1.097 62.530 61.300 0.220 0.000 1.374 373 I CB -0.232 37.890 38.000 0.204 0.000 1.057 373 I HN 0.158 nan 8.210 nan 0.000 0.413 374 V N 0.636 120.593 119.914 0.071 0.000 2.295 374 V HA -0.292 3.789 4.120 -0.066 0.000 0.246 374 V C 2.391 178.501 176.094 0.027 0.000 1.049 374 V CA 1.798 64.112 62.300 0.023 0.000 1.024 374 V CB -0.575 31.222 31.823 -0.044 0.000 0.648 374 V HN 0.366 nan 8.190 nan 0.000 0.447 375 L N -0.150 121.068 121.223 -0.009 0.000 1.989 375 L HA -0.112 4.189 4.340 -0.066 0.000 0.211 375 L C 1.302 178.143 176.870 -0.048 0.000 1.071 375 L CA 1.869 56.648 54.840 -0.101 0.000 0.749 375 L CB -0.538 41.334 42.059 -0.311 0.000 0.890 375 L HN 0.294 nan 8.230 nan 0.000 0.431 376 F N 0.854 120.894 119.950 0.148 0.000 2.659 376 F HA 0.133 4.617 4.527 -0.072 0.000 0.360 376 F C 0.560 176.427 175.800 0.111 0.000 1.218 376 F CA -0.581 57.502 58.000 0.140 0.000 1.317 376 F CB -0.814 38.258 39.000 0.119 0.000 1.697 376 F HN 0.156 nan 8.300 nan 0.000 0.637 377 N N 3.834 122.678 118.700 0.240 0.000 2.500 377 N HA 0.161 4.861 4.740 -0.066 0.000 0.236 377 N C -1.796 173.801 175.510 0.145 0.000 1.022 377 N CA -2.626 50.520 53.050 0.160 0.000 0.935 377 N CB 0.990 39.539 38.487 0.103 0.000 1.147 377 N HN 0.031 nan 8.380 nan 0.000 0.512 378 P HA 0.057 nan 4.420 nan 0.000 0.245 378 P C -0.163 177.182 177.300 0.075 0.000 1.212 378 P CA 0.606 63.767 63.100 0.101 0.000 0.774 378 P CB 0.545 32.298 31.700 0.088 0.000 0.999 379 D N -0.514 119.928 120.400 0.070 0.000 2.348 379 D HA 0.019 4.619 4.640 -0.066 0.000 0.211 379 D C 0.311 176.643 176.300 0.053 0.000 0.998 379 D CA 0.373 54.405 54.000 0.052 0.000 0.873 379 D CB 0.015 40.840 40.800 0.041 0.000 0.925 379 D HN 0.103 nan 8.370 nan 0.000 0.524 380 S N 2.251 117.992 115.700 0.067 0.000 2.575 380 S HA -0.011 4.420 4.470 -0.066 0.000 0.295 380 S C 0.584 175.222 174.600 0.062 0.000 1.267 380 S CA 0.012 58.254 58.200 0.070 0.000 1.074 380 S CB 0.759 64.015 63.200 0.094 0.000 0.829 380 S HN 0.026 nan 8.310 nan 0.000 0.497 381 K N 1.947 122.380 120.400 0.055 0.000 2.298 381 K HA 0.351 4.632 4.320 -0.066 0.000 0.280 381 K C 1.345 177.975 176.600 0.049 0.000 1.032 381 K CA 0.449 56.764 56.287 0.046 0.000 0.958 381 K CB 0.547 33.072 32.500 0.040 0.000 0.978 381 K HN 0.974 nan 8.250 nan 0.000 0.472 382 G N 1.490 110.315 108.800 0.041 0.000 2.194 382 G HA2 -0.247 3.674 3.960 -0.066 0.000 0.236 382 G HA3 -0.247 3.674 3.960 -0.066 0.000 0.236 382 G C 0.137 175.060 174.900 0.038 0.000 0.987 382 G CA -0.346 44.777 45.100 0.038 0.000 0.635 382 G HN 0.458 nan 8.290 nan 0.000 0.520 383 L N 1.918 123.167 121.223 0.044 0.000 2.578 383 L HA 0.204 4.504 4.340 -0.066 0.000 0.279 383 L C 2.229 179.116 176.870 0.027 0.000 1.227 383 L CA 0.573 55.438 54.840 0.042 0.000 0.900 383 L CB 0.898 42.988 42.059 0.052 0.000 1.144 383 L HN 0.456 nan 8.230 nan 0.000 0.496 384 S N 1.875 117.586 115.700 0.020 0.000 2.387 384 S HA -0.105 4.325 4.470 -0.066 0.000 0.226 384 S C 0.875 175.479 174.600 0.006 0.000 1.026 384 S CA 0.761 58.967 58.200 0.010 0.000 0.972 384 S CB -0.032 63.170 63.200 0.003 0.000 0.814 384 S HN 0.753 nan 8.310 nan 0.000 0.477 385 N N 1.449 120.153 118.700 0.006 0.000 2.690 385 N HA 0.456 5.156 4.740 -0.066 0.000 0.255 385 N C -2.709 172.805 175.510 0.007 0.000 1.195 385 N CA -2.156 50.894 53.050 0.000 0.000 0.790 385 N CB 1.657 40.137 38.487 -0.013 0.000 1.216 385 N HN -0.026 nan 8.380 nan 0.000 0.528 386 P HA -0.011 nan 4.420 nan 0.000 0.220 386 P C 0.944 178.253 177.300 0.015 0.000 1.148 386 P CA 0.786 63.902 63.100 0.027 0.000 0.803 386 P CB 0.383 32.101 31.700 0.029 0.000 0.782 387 A N 0.065 122.884 122.820 -0.000 0.000 1.898 387 A HA -0.224 4.056 4.320 -0.066 0.000 0.216 387 A C 2.333 179.894 177.584 -0.038 0.000 1.181 387 A CA 1.601 53.630 52.037 -0.014 0.000 0.620 387 A CB -1.232 17.758 19.000 -0.017 0.000 0.819 387 A HN 0.185 nan 8.150 nan 0.000 0.442 388 E N -0.211 119.961 120.200 -0.046 0.000 2.110 388 E HA -0.131 4.180 4.350 -0.066 0.000 0.193 388 E C 1.841 178.375 176.600 -0.110 0.000 0.988 388 E CA 1.407 57.757 56.400 -0.083 0.000 0.804 388 E CB -0.074 29.583 29.700 -0.072 0.000 0.745 388 E HN 0.355 nan 8.360 nan 0.000 0.458 389 V N 1.082 120.967 119.914 -0.048 0.000 2.379 389 V HA -0.218 3.863 4.120 -0.066 0.000 0.245 389 V C 2.380 178.457 176.094 -0.029 0.000 1.044 389 V CA 2.069 64.362 62.300 -0.012 0.000 1.036 389 V CB -0.546 31.344 31.823 0.112 0.000 0.664 389 V HN 0.353 nan 8.190 nan 0.000 0.453 390 E N 0.525 120.724 120.200 -0.002 0.000 2.097 390 E HA -0.275 4.035 4.350 -0.066 0.000 0.196 390 E C 2.211 178.773 176.600 -0.063 0.000 1.000 390 E CA 1.608 58.013 56.400 0.007 0.000 0.804 390 E CB -0.244 29.469 29.700 0.021 0.000 0.740 390 E HN 0.560 nan 8.360 nan 0.000 0.454 391 A N 0.813 123.567 122.820 -0.110 0.000 1.933 391 A HA -0.150 4.131 4.320 -0.066 0.000 0.218 391 A C 2.194 179.627 177.584 -0.251 0.000 1.175 391 A CA 1.166 53.105 52.037 -0.163 0.000 0.628 391 A CB -0.564 18.343 19.000 -0.155 0.000 0.814 391 A HN 0.315 nan 8.150 nan 0.000 0.444 392 L N -1.202 119.812 121.223 -0.349 0.000 2.056 392 L HA -0.148 4.152 4.340 -0.066 0.000 0.207 392 L C 2.772 179.404 176.870 -0.396 0.000 1.078 392 L CA 1.641 56.132 54.840 -0.582 0.000 0.749 392 L CB -0.468 40.856 42.059 -1.225 0.000 0.901 392 L HN 0.489 nan 8.230 nan 0.000 0.433 393 R N 0.731 121.123 120.500 -0.180 0.000 2.096 393 R HA -0.227 4.073 4.340 -0.066 0.000 0.240 393 R C 2.067 178.248 176.300 -0.199 0.000 1.139 393 R CA 1.999 58.136 56.100 0.062 0.000 0.952 393 R CB -0.177 30.238 30.300 0.192 0.000 0.854 393 R HN 0.403 nan 8.270 nan 0.000 0.436 394 E N 0.184 120.138 120.200 -0.409 0.000 2.118 394 E HA -0.205 4.106 4.350 -0.066 0.000 0.195 394 E C 2.051 178.216 176.600 -0.724 0.000 0.992 394 E CA 1.541 57.368 56.400 -0.956 0.000 0.804 394 E CB 0.027 29.453 29.700 -0.457 0.000 0.741 394 E HN 0.395 nan 8.360 nan 0.000 0.458 395 K N 0.407 120.589 120.400 -0.364 0.000 2.057 395 K HA -0.105 4.176 4.320 -0.066 0.000 0.206 395 K C 2.193 178.723 176.600 -0.117 0.000 1.050 395 K CA 1.049 57.209 56.287 -0.211 0.000 0.935 395 K CB -0.036 32.365 32.500 -0.163 0.000 0.715 395 K HN -0.029 nan 8.250 nan 0.000 0.439 396 V N 1.291 121.173 119.914 -0.054 0.000 2.255 396 V HA -0.288 3.792 4.120 -0.066 0.000 0.247 396 V C 2.311 178.493 176.094 0.147 0.000 1.051 396 V CA 2.017 64.373 62.300 0.094 0.000 1.018 396 V CB -0.777 31.180 31.823 0.225 0.000 0.641 396 V HN 0.361 nan 8.190 nan 0.000 0.445 397 Y N 1.221 121.625 120.300 0.174 0.000 2.373 397 Y HA 0.226 4.743 4.550 -0.055 0.000 0.293 397 Y C 2.289 178.276 175.900 0.144 0.000 1.129 397 Y CA 0.586 58.845 58.100 0.264 0.000 1.226 397 Y CB -1.331 37.339 38.460 0.350 0.000 1.000 397 Y HN 0.071 nan 8.280 nan 0.000 0.549 398 A N 0.640 123.507 122.820 0.079 0.000 1.877 398 A HA -0.165 4.115 4.320 -0.066 0.000 0.216 398 A C 2.444 180.024 177.584 -0.006 0.000 1.186 398 A CA 2.061 54.108 52.037 0.017 0.000 0.620 398 A CB -1.234 17.726 19.000 -0.066 0.000 0.822 398 A HN 0.490 nan 8.150 nan 0.000 0.443 399 S N -0.656 115.058 115.700 0.022 0.000 2.383 399 S HA -0.106 4.324 4.470 -0.066 0.000 0.227 399 S C 1.856 176.510 174.600 0.089 0.000 1.026 399 S CA 1.309 59.535 58.200 0.043 0.000 0.981 399 S CB -0.381 62.843 63.200 0.042 0.000 0.818 399 S HN 0.499 nan 8.310 nan 0.000 0.472 400 L N 2.134 123.437 121.223 0.133 0.000 2.017 400 L HA -0.041 4.260 4.340 -0.066 0.000 0.208 400 L C 2.218 179.173 176.870 0.141 0.000 1.073 400 L CA 1.963 56.930 54.840 0.212 0.000 0.745 400 L CB -0.752 41.513 42.059 0.342 0.000 0.894 400 L HN 0.321 nan 8.230 nan 0.000 0.432 401 E N -0.529 119.530 120.200 -0.235 0.000 2.051 401 E HA -0.241 4.069 4.350 -0.066 0.000 0.192 401 E C 2.111 178.596 176.600 -0.192 0.000 0.991 401 E CA 1.214 57.221 56.400 -0.655 0.000 0.799 401 E CB -0.231 28.657 29.700 -1.352 0.000 0.748 401 E HN 0.603 nan 8.360 nan 0.000 0.449 402 A N 0.527 123.293 122.820 -0.090 0.000 1.892 402 A HA -0.249 4.032 4.320 -0.066 0.000 0.218 402 A C 2.102 179.740 177.584 0.090 0.000 1.188 402 A CA 1.783 53.820 52.037 0.000 0.000 0.631 402 A CB -1.148 17.855 19.000 0.005 0.000 0.822 402 A HN 0.632 nan 8.150 nan 0.000 0.447 403 Y N 0.181 120.499 120.300 0.030 0.000 2.097 403 Y HA -0.315 4.194 4.550 -0.068 0.000 0.282 403 Y C 2.634 178.631 175.900 0.161 0.000 1.152 403 Y CA 1.743 59.899 58.100 0.094 0.000 1.136 403 Y CB -0.855 37.666 38.460 0.102 0.000 0.975 403 Y HN 0.382 nan 8.280 nan 0.000 0.498 404 C N 1.270 120.696 119.300 0.211 0.000 2.413 404 C HA -0.179 4.242 4.460 -0.066 0.000 0.276 404 C C 2.660 177.721 174.990 0.119 0.000 1.248 404 C CA 1.332 60.481 59.018 0.218 0.000 1.742 404 C CB -0.896 27.012 27.740 0.280 0.000 2.017 404 C HN 0.516 nan 8.230 nan 0.000 0.481 405 K N -0.172 120.264 120.400 0.061 0.000 2.097 405 K HA -0.139 4.142 4.320 -0.066 0.000 0.205 405 K C 1.931 178.538 176.600 0.011 0.000 1.050 405 K CA 1.177 57.487 56.287 0.037 0.000 0.938 405 K CB -0.692 31.820 32.500 0.020 0.000 0.718 405 K HN 0.702 nan 8.250 nan 0.000 0.442 406 H N 0.795 119.802 119.070 -0.105 0.000 2.372 406 H HA -0.011 4.505 4.556 -0.067 0.000 0.301 406 H C 1.849 177.030 175.328 -0.244 0.000 1.065 406 H CA 1.458 57.420 56.048 -0.144 0.000 1.364 406 H CB 0.550 30.238 29.762 -0.123 0.000 1.406 406 H HN -0.070 nan 8.280 nan 0.000 0.521 407 K N 0.057 120.221 120.400 -0.393 0.000 2.137 407 K HA -0.056 4.224 4.320 -0.066 0.000 0.202 407 K C -0.086 176.050 176.600 -0.774 0.000 1.052 407 K CA 0.898 56.759 56.287 -0.709 0.000 0.961 407 K CB 0.159 32.011 32.500 -1.080 0.000 0.741 407 K HN 0.235 nan 8.250 nan 0.000 0.452 408 Y N 0.091 120.292 120.300 -0.164 0.000 2.495 408 Y HA 0.291 4.804 4.550 -0.062 0.000 0.362 408 Y C -2.018 173.845 175.900 -0.062 0.000 0.956 408 Y CA -2.127 55.920 58.100 -0.087 0.000 1.127 408 Y CB 1.151 39.586 38.460 -0.042 0.000 1.173 408 Y HN 0.092 nan 8.280 nan 0.000 0.639 409 P HA -0.190 nan 4.420 nan 0.000 0.223 409 P C 1.154 178.469 177.300 0.025 0.000 1.151 409 P CA 1.364 64.465 63.100 0.002 0.000 0.787 409 P CB 0.444 32.114 31.700 -0.051 0.000 0.788 410 E N 0.768 120.989 120.200 0.035 0.000 2.418 410 E HA -0.146 4.165 4.350 -0.066 0.000 0.197 410 E C 0.253 176.883 176.600 0.051 0.000 1.026 410 E CA 0.676 57.098 56.400 0.036 0.000 0.862 410 E CB -0.425 29.294 29.700 0.033 0.000 0.799 410 E HN 0.390 nan 8.360 nan 0.000 0.518 411 Q N 1.550 121.395 119.800 0.076 0.000 2.788 411 Q HA 0.233 4.533 4.340 -0.066 0.000 0.261 411 Q C -2.017 174.023 176.000 0.066 0.000 1.029 411 Q CA -1.819 54.021 55.803 0.062 0.000 0.848 411 Q CB 1.565 30.335 28.738 0.053 0.000 1.185 411 Q HN 0.069 nan 8.270 nan 0.000 0.482 412 P HA -0.117 nan 4.420 nan 0.000 0.222 412 P C 0.951 178.298 177.300 0.077 0.000 1.147 412 P CA 0.926 64.064 63.100 0.063 0.000 0.790 412 P CB 0.299 32.026 31.700 0.046 0.000 0.780 413 G N -0.237 108.597 108.800 0.056 0.000 3.088 413 G HA2 -0.072 3.848 3.960 -0.066 0.000 0.212 413 G HA3 -0.072 3.848 3.960 -0.066 0.000 0.212 413 G C 1.657 176.584 174.900 0.046 0.000 1.173 413 G CA -0.205 44.924 45.100 0.048 0.000 0.779 413 G HN 0.212 nan 8.290 nan 0.000 0.540 414 R N -0.429 120.109 120.500 0.065 0.000 2.075 414 R HA -0.070 4.230 4.340 -0.066 0.000 0.232 414 R C 2.051 178.407 176.300 0.094 0.000 1.126 414 R CA 1.197 57.320 56.100 0.038 0.000 0.963 414 R CB -0.387 29.912 30.300 -0.002 0.000 0.858 414 R HN 0.308 nan 8.270 nan 0.000 0.435 415 F N 1.142 121.100 119.950 0.013 0.000 2.095 415 F HA -0.123 4.382 4.527 -0.037 0.000 0.298 415 F C 2.025 177.826 175.800 0.000 0.000 1.104 415 F CA 1.558 59.576 58.000 0.030 0.000 1.232 415 F CB -0.731 38.301 39.000 0.055 0.000 0.987 415 F HN 0.102 nan 8.300 nan 0.000 0.475 416 A N 0.171 122.888 122.820 -0.172 0.000 1.933 416 A HA -0.218 4.062 4.320 -0.066 0.000 0.218 416 A C 2.355 179.817 177.584 -0.203 0.000 1.175 416 A CA 1.795 53.663 52.037 -0.281 0.000 0.628 416 A CB -0.881 18.045 19.000 -0.123 0.000 0.814 416 A HN 0.489 nan 8.150 nan 0.000 0.444 417 K N -0.329 120.004 120.400 -0.111 0.000 2.057 417 K HA -0.083 4.198 4.320 -0.066 0.000 0.207 417 K C 1.881 178.419 176.600 -0.103 0.000 1.049 417 K CA 1.305 57.538 56.287 -0.090 0.000 0.931 417 K CB -0.309 32.156 32.500 -0.058 0.000 0.714 417 K HN 0.495 nan 8.250 nan 0.000 0.440 418 L N 0.880 122.042 121.223 -0.102 0.000 1.994 418 L HA -0.225 4.075 4.340 -0.066 0.000 0.208 418 L C 2.396 179.184 176.870 -0.137 0.000 1.071 418 L CA 1.210 55.996 54.840 -0.090 0.000 0.745 418 L CB -0.461 41.581 42.059 -0.028 0.000 0.892 418 L HN 0.228 nan 8.230 nan 0.000 0.431 419 L N -0.523 120.557 121.223 -0.239 0.000 2.127 419 L HA -0.227 4.073 4.340 -0.066 0.000 0.211 419 L C 2.214 178.976 176.870 -0.181 0.000 1.089 419 L CA 1.097 55.783 54.840 -0.256 0.000 0.757 419 L CB -0.384 41.416 42.059 -0.432 0.000 0.899 419 L HN 0.314 nan 8.230 nan 0.000 0.434 420 L N -0.646 120.478 121.223 -0.164 0.000 2.599 420 L HA -0.006 4.295 4.340 -0.066 0.000 0.230 420 L C 2.187 178.997 176.870 -0.099 0.000 1.141 420 L CA -0.083 54.683 54.840 -0.123 0.000 0.877 420 L CB -0.283 41.710 42.059 -0.110 0.000 1.009 420 L HN 0.165 nan 8.230 nan 0.000 0.447 421 R N -0.187 120.253 120.500 -0.100 0.000 2.275 421 R HA 0.094 4.394 4.340 -0.066 0.000 0.199 421 R C 1.978 178.220 176.300 -0.096 0.000 0.989 421 R CA 0.549 56.594 56.100 -0.092 0.000 1.016 421 R CB -0.204 30.043 30.300 -0.088 0.000 0.918 421 R HN 0.403 nan 8.270 nan 0.000 0.473 422 L N 0.744 121.908 121.223 -0.098 0.000 2.083 422 L HA -0.102 4.199 4.340 -0.066 0.000 0.209 422 L C -0.605 176.213 176.870 -0.086 0.000 1.083 422 L CA 1.375 56.159 54.840 -0.092 0.000 0.752 422 L CB -1.562 40.447 42.059 -0.083 0.000 0.899 422 L HN 0.066 nan 8.230 nan 0.000 0.433 423 P HA -0.168 nan 4.420 nan 0.000 0.215 423 P C 1.543 178.800 177.300 -0.072 0.000 1.153 423 P CA 1.733 64.791 63.100 -0.070 0.000 0.853 423 P CB 0.014 31.675 31.700 -0.063 0.000 0.788 424 A N -0.651 122.123 122.820 -0.077 0.000 1.902 424 A HA -0.187 4.093 4.320 -0.066 0.000 0.217 424 A C 2.152 179.679 177.584 -0.095 0.000 1.181 424 A CA 1.489 53.479 52.037 -0.079 0.000 0.623 424 A CB -1.683 17.270 19.000 -0.079 0.000 0.818 424 A HN 0.150 nan 8.150 nan 0.000 0.443 425 L N -0.382 120.774 121.223 -0.111 0.000 2.083 425 L HA -0.127 4.174 4.340 -0.066 0.000 0.209 425 L C 2.418 179.208 176.870 -0.133 0.000 1.083 425 L CA 2.396 57.153 54.840 -0.138 0.000 0.752 425 L CB -0.559 41.410 42.059 -0.149 0.000 0.899 425 L HN 0.425 nan 8.230 nan 0.000 0.433 426 R N -0.793 119.642 120.500 -0.108 0.000 2.073 426 R HA -0.135 4.166 4.340 -0.066 0.000 0.234 426 R C 2.573 178.821 176.300 -0.088 0.000 1.134 426 R CA 1.971 58.012 56.100 -0.098 0.000 0.952 426 R CB -1.121 29.134 30.300 -0.075 0.000 0.850 426 R HN 0.476 nan 8.270 nan 0.000 0.433 427 S N -0.519 115.137 115.700 -0.074 0.000 2.356 427 S HA -0.059 4.372 4.470 -0.066 0.000 0.223 427 S C 1.969 176.534 174.600 -0.059 0.000 1.032 427 S CA 1.467 59.632 58.200 -0.058 0.000 1.005 427 S CB -0.279 62.891 63.200 -0.049 0.000 0.867 427 S HN 0.404 nan 8.310 nan 0.000 0.449 428 I N 1.195 121.720 120.570 -0.074 0.000 2.252 428 I HA -0.052 4.079 4.170 -0.066 0.000 0.245 428 I C 2.701 178.767 176.117 -0.084 0.000 1.102 428 I CA 1.024 62.280 61.300 -0.072 0.000 1.385 428 I CB -0.817 37.127 38.000 -0.094 0.000 1.064 428 I HN 0.456 nan 8.210 nan 0.000 0.414 429 G N 1.127 109.851 108.800 -0.127 0.000 2.446 429 G HA2 -0.224 3.696 3.960 -0.066 0.000 0.217 429 G HA3 -0.224 3.696 3.960 -0.066 0.000 0.217 429 G C 1.702 176.520 174.900 -0.138 0.000 1.168 429 G CA 0.645 45.640 45.100 -0.175 0.000 0.771 429 G HN 0.263 nan 8.290 nan 0.000 0.551 430 L N -0.116 121.052 121.223 -0.092 0.000 2.017 430 L HA -0.059 4.242 4.340 -0.066 0.000 0.208 430 L C 2.802 179.668 176.870 -0.006 0.000 1.073 430 L CA 1.492 56.305 54.840 -0.046 0.000 0.745 430 L CB -0.298 41.740 42.059 -0.035 0.000 0.894 430 L HN 0.155 nan 8.230 nan 0.000 0.432 431 K N -0.023 120.379 120.400 0.004 0.000 2.057 431 K HA -0.193 4.088 4.320 -0.066 0.000 0.207 431 K C 2.230 178.918 176.600 0.147 0.000 1.049 431 K CA 1.756 58.081 56.287 0.063 0.000 0.931 431 K CB -1.032 31.509 32.500 0.068 0.000 0.714 431 K HN 0.358 nan 8.250 nan 0.000 0.440 432 C N 0.238 119.580 119.300 0.069 0.000 2.413 432 C HA -0.039 4.382 4.460 -0.066 0.000 0.276 432 C C 2.459 177.474 174.990 0.042 0.000 1.236 432 C CA 0.770 59.824 59.018 0.061 0.000 1.735 432 C CB -1.108 26.634 27.740 0.004 0.000 2.031 432 C HN 0.601 nan 8.230 nan 0.000 0.474 433 L N 0.537 121.753 121.223 -0.012 0.000 2.042 433 L HA -0.176 4.124 4.340 -0.066 0.000 0.210 433 L C 2.749 179.660 176.870 0.068 0.000 1.076 433 L CA 2.418 57.241 54.840 -0.029 0.000 0.749 433 L CB -0.932 41.130 42.059 0.005 0.000 0.893 433 L HN 0.573 nan 8.230 nan 0.000 0.432 434 E N -0.890 119.379 120.200 0.115 0.000 2.070 434 E HA -0.284 4.026 4.350 -0.066 0.000 0.197 434 E C 2.089 178.661 176.600 -0.047 0.000 1.004 434 E CA 1.417 57.871 56.400 0.090 0.000 0.805 434 E CB -0.046 29.634 29.700 -0.033 0.000 0.744 434 E HN 0.560 nan 8.360 nan 0.000 0.451 435 H N 0.241 119.204 119.070 -0.178 0.000 2.321 435 H HA -0.125 4.390 4.556 -0.069 0.000 0.300 435 H C 2.460 177.263 175.328 -0.875 0.000 1.087 435 H CA 1.472 57.217 56.048 -0.506 0.000 1.319 435 H CB -0.128 29.355 29.762 -0.465 0.000 1.379 435 H HN 0.255 nan 8.280 nan 0.000 0.501 436 L N -0.209 120.797 121.223 -0.361 0.000 2.012 436 L HA -0.213 4.088 4.340 -0.066 0.000 0.210 436 L C 2.536 179.311 176.870 -0.158 0.000 1.073 436 L CA 1.294 55.997 54.840 -0.228 0.000 0.748 436 L CB -0.652 41.331 42.059 -0.127 0.000 0.891 436 L HN 0.151 nan 8.230 nan 0.000 0.431 437 F N -1.134 118.809 119.950 -0.012 0.000 2.171 437 F HA -0.287 4.198 4.527 -0.070 0.000 0.300 437 F C 2.401 178.226 175.800 0.042 0.000 1.090 437 F CA 1.270 59.288 58.000 0.030 0.000 1.293 437 F CB -0.380 38.640 39.000 0.033 0.000 1.013 437 F HN -0.031 nan 8.300 nan 0.000 0.486 438 F N 0.326 120.282 119.950 0.010 0.000 2.102 438 F HA -0.220 4.268 4.527 -0.066 0.000 0.298 438 F C 2.074 177.934 175.800 0.101 0.000 1.105 438 F CA 1.381 59.371 58.000 -0.018 0.000 1.239 438 F CB -0.907 38.011 39.000 -0.135 0.000 0.991 438 F HN -0.087 nan 8.300 nan 0.000 0.474 439 F N 0.440 120.446 119.950 0.092 0.000 2.126 439 F HA -0.271 4.218 4.527 -0.064 0.000 0.299 439 F C 2.610 178.366 175.800 -0.073 0.000 1.096 439 F CA 1.359 59.345 58.000 -0.022 0.000 1.255 439 F CB -0.650 38.388 39.000 0.063 0.000 0.997 439 F HN -0.066 nan 8.300 nan 0.000 0.479 440 K N 0.862 121.361 120.400 0.165 0.000 2.057 440 K HA -0.223 4.057 4.320 -0.066 0.000 0.207 440 K C 2.087 178.710 176.600 0.038 0.000 1.049 440 K CA 1.270 57.618 56.287 0.103 0.000 0.931 440 K CB -0.341 32.239 32.500 0.132 0.000 0.714 440 K HN 0.180 nan 8.250 nan 0.000 0.440 441 L N 1.469 122.691 121.223 -0.002 0.000 1.994 441 L HA -0.185 4.116 4.340 -0.066 0.000 0.208 441 L C 2.088 178.868 176.870 -0.149 0.000 1.071 441 L CA 1.578 56.379 54.840 -0.064 0.000 0.745 441 L CB -0.415 41.609 42.059 -0.059 0.000 0.892 441 L HN 0.209 nan 8.230 nan 0.000 0.431 442 I N 0.138 120.518 120.570 -0.317 0.000 2.315 442 I HA -0.062 4.069 4.170 -0.066 0.000 0.248 442 I C 2.007 178.054 176.117 -0.117 0.000 1.117 442 I CA 1.412 62.550 61.300 -0.271 0.000 1.404 442 I CB -1.888 35.862 38.000 -0.417 0.000 1.071 442 I HN 0.588 nan 8.210 nan 0.000 0.419 443 G N 1.648 110.403 108.800 -0.075 0.000 2.141 443 G HA2 -0.255 3.665 3.960 -0.066 0.000 0.242 443 G HA3 -0.255 3.665 3.960 -0.066 0.000 0.242 443 G C 0.421 175.305 174.900 -0.026 0.000 0.982 443 G CA 0.649 45.731 45.100 -0.030 0.000 0.662 443 G HN 0.509 nan 8.290 nan 0.000 0.527 444 D N -0.126 120.252 120.400 -0.037 0.000 2.339 444 D HA 0.215 4.815 4.640 -0.066 0.000 0.217 444 D C 0.716 176.984 176.300 -0.053 0.000 1.050 444 D CA 0.715 54.693 54.000 -0.037 0.000 0.856 444 D CB 0.038 40.818 40.800 -0.034 0.000 0.922 444 D HN 0.241 nan 8.370 nan 0.000 0.518 445 T N 2.000 116.523 114.554 -0.051 0.000 2.847 445 T HA 0.441 4.752 4.350 -0.066 0.000 0.291 445 T C -2.720 171.961 174.700 -0.032 0.000 0.998 445 T CA -1.345 60.704 62.100 -0.084 0.000 0.967 445 T CB 2.018 70.775 68.868 -0.185 0.000 0.954 445 T HN -0.117 nan 8.240 nan 0.000 0.441 446 P HA 0.327 nan 4.420 nan 0.000 0.267 446 P C -0.816 176.487 177.300 0.005 0.000 1.205 446 P CA -0.140 62.955 63.100 -0.009 0.000 0.765 446 P CB 0.347 32.039 31.700 -0.013 0.000 0.828 447 I N 2.423 123.006 120.570 0.023 0.000 2.447 447 I HA 0.253 4.384 4.170 -0.066 0.000 0.287 447 I C 0.443 176.580 176.117 0.035 0.000 1.023 447 I CA -0.764 60.556 61.300 0.033 0.000 1.083 447 I CB 1.831 39.858 38.000 0.045 0.000 1.245 447 I HN 0.234 nan 8.210 nan 0.000 0.434 448 D N 2.790 123.216 120.400 0.045 0.000 2.433 448 D HA 0.107 4.708 4.640 -0.066 0.000 0.255 448 D C 1.403 177.751 176.300 0.080 0.000 1.226 448 D CA 0.104 54.144 54.000 0.068 0.000 1.015 448 D CB 1.405 42.262 40.800 0.095 0.000 1.091 448 D HN 0.674 nan 8.370 nan 0.000 0.527 449 T N -1.748 112.874 114.554 0.113 0.000 2.821 449 T HA -0.140 4.171 4.350 -0.066 0.000 0.267 449 T C 2.129 176.895 174.700 0.111 0.000 1.046 449 T CA 0.815 62.973 62.100 0.096 0.000 1.139 449 T CB -0.550 68.374 68.868 0.094 0.000 0.871 449 T HN 0.470 nan 8.240 nan 0.000 0.454 450 F N 0.461 120.363 119.950 -0.081 0.000 2.187 450 F HA 0.130 4.619 4.527 -0.062 0.000 0.295 450 F C 2.160 177.759 175.800 -0.335 0.000 1.091 450 F CA 0.009 57.840 58.000 -0.282 0.000 1.308 450 F CB 0.031 38.661 39.000 -0.617 0.000 1.030 450 F HN 0.109 nan 8.300 nan 0.000 0.487 451 L N 0.679 121.824 121.223 -0.129 0.000 2.012 451 L HA -0.260 4.041 4.340 -0.066 0.000 0.210 451 L C 2.329 179.086 176.870 -0.188 0.000 1.073 451 L CA 1.784 56.450 54.840 -0.289 0.000 0.748 451 L CB -0.850 41.114 42.059 -0.158 0.000 0.891 451 L HN 0.242 nan 8.230 nan 0.000 0.431 452 M N -0.224 119.341 119.600 -0.058 0.000 2.080 452 M HA -0.249 4.191 4.480 -0.066 0.000 0.260 452 M C 2.241 178.534 176.300 -0.011 0.000 1.068 452 M CA 2.047 57.337 55.300 -0.017 0.000 1.109 452 M CB -0.576 32.036 32.600 0.020 0.000 1.342 452 M HN 0.461 nan 8.290 nan 0.000 0.405 453 E N -0.791 119.411 120.200 0.003 0.000 2.085 453 E HA -0.231 4.079 4.350 -0.066 0.000 0.194 453 E C 1.775 178.367 176.600 -0.013 0.000 0.994 453 E CA 1.522 57.936 56.400 0.023 0.000 0.801 453 E CB -0.010 29.729 29.700 0.066 0.000 0.743 453 E HN 0.418 nan 8.360 nan 0.000 0.453 454 M N 0.181 119.687 119.600 -0.156 0.000 2.374 454 M HA -0.076 4.365 4.480 -0.066 0.000 0.264 454 M C 1.986 178.283 176.300 -0.005 0.000 1.067 454 M CA 1.014 56.158 55.300 -0.258 0.000 1.103 454 M CB -0.412 31.593 32.600 -0.993 0.000 1.402 454 M HN 0.225 nan 8.290 nan 0.000 0.444 455 L N -0.686 120.529 121.223 -0.012 0.000 2.599 455 L HA 0.021 4.322 4.340 -0.066 0.000 0.230 455 L C 0.554 177.585 176.870 0.267 0.000 1.141 455 L CA -0.125 54.769 54.840 0.090 0.000 0.877 455 L CB -0.346 41.679 42.059 -0.058 0.000 1.009 455 L HN 0.241 nan 8.230 nan 0.000 0.447 456 E N 0.929 121.227 120.200 0.162 0.000 2.398 456 E HA 0.269 4.580 4.350 -0.066 0.000 0.263 456 E C 0.335 177.036 176.600 0.167 0.000 1.046 456 E CA -0.308 56.181 56.400 0.147 0.000 0.908 456 E CB 0.887 30.642 29.700 0.092 0.000 0.963 456 E HN 0.221 nan 8.360 nan 0.000 0.431 457 A N 3.614 126.510 122.820 0.127 0.000 2.346 457 A HA 0.327 4.607 4.320 -0.066 0.000 0.252 457 A C -1.779 175.857 177.584 0.086 0.000 1.089 457 A CA -0.958 51.138 52.037 0.098 0.000 0.797 457 A CB -0.385 18.648 19.000 0.054 0.000 1.047 457 A HN 0.478 nan 8.150 nan 0.000 0.494 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.140 63.100 0.067 0.000 0.800 458 P CB 0.000 31.743 31.700 0.071 0.000 0.726