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 2p1u_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 0.000 176.398 176.300 0.163 0.000 2.045 229 D CA 0.000 54.054 54.000 0.090 0.000 0.868 229 D CB 0.000 40.853 40.800 0.089 0.000 0.688 230 M N 3.433 123.079 119.600 0.076 0.000 2.073 230 M HA 0.433 4.911 4.480 -0.002 0.000 0.218 230 M C -2.826 173.493 176.300 0.033 0.000 0.949 230 M CA -1.442 53.900 55.300 0.070 0.000 0.722 230 M CB 1.684 34.322 32.600 0.062 0.000 1.762 230 M HN -0.004 nan 8.290 nan 0.000 0.348 231 P HA 0.160 nan 4.420 nan 0.000 0.281 231 P C 1.135 178.427 177.300 -0.012 0.000 1.252 231 P CA -0.458 62.642 63.100 -0.000 0.000 0.778 231 P CB 0.768 32.462 31.700 -0.010 0.000 0.895 232 V N 1.099 121.003 119.914 -0.017 0.000 2.594 232 V HA -0.224 3.895 4.120 -0.002 0.000 0.253 232 V C 1.521 177.574 176.094 -0.070 0.000 1.069 232 V CA 1.591 63.853 62.300 -0.063 0.000 1.082 232 V CB -1.374 30.370 31.823 -0.132 0.000 0.680 232 V HN 0.274 nan 8.190 nan 0.000 0.469 233 E N 0.566 120.745 120.200 -0.036 0.000 2.153 233 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 233 E C 2.401 178.984 176.600 -0.029 0.000 0.988 233 E CA 1.127 57.513 56.400 -0.024 0.000 0.811 233 E CB -0.307 29.389 29.700 -0.006 0.000 0.746 233 E HN 0.509 nan 8.360 nan 0.000 0.466 234 R N 0.100 120.578 120.500 -0.037 0.000 2.090 234 R HA 0.024 4.363 4.340 -0.002 0.000 0.228 234 R C 2.371 178.632 176.300 -0.065 0.000 1.110 234 R CA 0.817 56.886 56.100 -0.052 0.000 0.973 234 R CB -0.441 29.820 30.300 -0.066 0.000 0.869 234 R HN 0.286 nan 8.270 nan 0.000 0.440 235 I N 1.133 121.668 120.570 -0.059 0.000 2.179 235 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 235 I C 2.559 178.669 176.117 -0.012 0.000 1.088 235 I CA 0.909 62.177 61.300 -0.053 0.000 1.357 235 I CB -0.286 37.699 38.000 -0.025 0.000 1.051 235 I HN 0.130 nan 8.210 nan 0.000 0.409 236 L N 1.036 122.243 121.223 -0.027 0.000 2.017 236 L HA -0.239 4.099 4.340 -0.002 0.000 0.208 236 L C 2.362 179.242 176.870 0.017 0.000 1.073 236 L CA 2.101 56.935 54.840 -0.010 0.000 0.745 236 L CB -0.716 41.322 42.059 -0.034 0.000 0.894 236 L HN 0.351 nan 8.230 nan 0.000 0.432 237 E N -0.103 120.098 120.200 0.001 0.000 2.130 237 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 237 E C 2.174 178.787 176.600 0.022 0.000 0.998 237 E CA 1.342 57.746 56.400 0.008 0.000 0.806 237 E CB -0.101 29.593 29.700 -0.010 0.000 0.738 237 E HN 0.670 nan 8.360 nan 0.000 0.459 238 A N 1.559 124.379 122.820 -0.000 0.000 1.877 238 A HA -0.230 4.088 4.320 -0.002 0.000 0.216 238 A C 2.015 179.745 177.584 0.244 0.000 1.186 238 A CA 1.338 53.380 52.037 0.008 0.000 0.620 238 A CB -0.344 18.501 19.000 -0.258 0.000 0.822 238 A HN 0.091 nan 8.150 nan 0.000 0.443 239 E N 0.073 120.432 120.200 0.265 0.000 2.058 239 E HA -0.165 4.183 4.350 -0.002 0.000 0.194 239 E C 2.021 178.693 176.600 0.119 0.000 0.997 239 E CA 1.143 57.671 56.400 0.213 0.000 0.801 239 E CB -0.461 29.305 29.700 0.109 0.000 0.746 239 E HN 0.672 nan 8.360 nan 0.000 0.450 240 L N 0.180 121.455 121.223 0.086 0.000 2.291 240 L HA -0.034 4.305 4.340 -0.002 0.000 0.214 240 L C 2.373 179.282 176.870 0.065 0.000 1.120 240 L CA 0.591 55.469 54.840 0.064 0.000 0.799 240 L CB -0.367 41.721 42.059 0.049 0.000 0.925 240 L HN 0.041 nan 8.230 nan 0.000 0.446 241 A N 0.110 122.977 122.820 0.077 0.000 1.969 241 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 241 A C 1.975 179.608 177.584 0.080 0.000 1.169 241 A CA 1.661 53.740 52.037 0.071 0.000 0.635 241 A CB -0.410 18.630 19.000 0.066 0.000 0.810 241 A HN 0.324 nan 8.150 nan 0.000 0.445 242 V N -2.846 117.130 119.914 0.102 0.000 3.621 242 V HA 0.214 4.333 4.120 -0.002 0.000 0.285 242 V C 0.494 176.624 176.094 0.061 0.000 1.346 242 V CA -0.268 62.089 62.300 0.094 0.000 1.104 242 V CB -0.740 31.162 31.823 0.131 0.000 0.913 242 V HN 0.418 nan 8.190 nan 0.000 0.432 264 P HA -0.078 nan 4.420 nan 0.000 0.216 264 P C 1.770 178.981 177.300 -0.148 0.000 1.150 264 P CA 0.891 63.918 63.100 -0.121 0.000 0.837 264 P CB 0.178 31.796 31.700 -0.136 0.000 0.786 265 V N 0.527 120.319 119.914 -0.205 0.000 2.287 265 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 265 V C 2.629 178.574 176.094 -0.248 0.000 1.053 265 V CA 2.679 64.790 62.300 -0.314 0.000 1.027 265 V CB -1.884 29.571 31.823 -0.612 0.000 0.646 265 V HN 0.200 nan 8.190 nan 0.000 0.447 266 T N 0.488 114.925 114.554 -0.195 0.000 2.652 266 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 266 T C 1.804 176.450 174.700 -0.090 0.000 1.039 266 T CA 1.792 63.816 62.100 -0.128 0.000 1.153 266 T CB -0.457 68.351 68.868 -0.100 0.000 0.863 266 T HN 0.463 nan 8.240 nan 0.000 0.428 267 N N 1.188 119.835 118.700 -0.088 0.000 2.149 267 N HA -0.019 4.720 4.740 -0.002 0.000 0.188 267 N C 1.841 177.306 175.510 -0.076 0.000 1.019 267 N CA 0.954 53.960 53.050 -0.074 0.000 0.857 267 N CB -0.517 37.925 38.487 -0.075 0.000 0.997 267 N HN 0.400 nan 8.380 nan 0.000 0.426 268 I N 0.203 120.719 120.570 -0.090 0.000 2.252 268 I HA -0.242 3.926 4.170 -0.002 0.000 0.245 268 I C 2.040 178.138 176.117 -0.031 0.000 1.102 268 I CA 0.692 61.944 61.300 -0.081 0.000 1.385 268 I CB -0.132 37.822 38.000 -0.077 0.000 1.064 268 I HN 0.135 nan 8.210 nan 0.000 0.414 269 C N 0.092 119.376 119.300 -0.026 0.000 2.429 269 C HA -0.161 4.298 4.460 -0.002 0.000 0.277 269 C C 2.809 177.802 174.990 0.006 0.000 1.262 269 C CA 0.701 59.725 59.018 0.010 0.000 1.733 269 C CB -1.054 26.687 27.740 0.002 0.000 2.010 269 C HN 0.505 nan 8.230 nan 0.000 0.483 270 Q N 0.654 120.447 119.800 -0.011 0.000 2.045 270 Q HA -0.227 4.112 4.340 -0.002 0.000 0.206 270 Q C 2.546 178.553 176.000 0.011 0.000 0.991 270 Q CA 2.037 57.840 55.803 0.000 0.000 0.851 270 Q CB -0.386 28.342 28.738 -0.016 0.000 0.911 270 Q HN 0.752 nan 8.270 nan 0.000 0.418 271 A N 0.963 123.778 122.820 -0.008 0.000 1.883 271 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 271 A C 2.282 179.883 177.584 0.029 0.000 1.186 271 A CA 1.887 53.921 52.037 -0.005 0.000 0.624 271 A CB -0.921 18.049 19.000 -0.049 0.000 0.822 271 A HN 0.452 nan 8.150 nan 0.000 0.444 272 A N -0.178 122.664 122.820 0.037 0.000 1.858 272 A HA -0.214 4.104 4.320 -0.002 0.000 0.216 272 A C 1.840 179.425 177.584 0.001 0.000 1.190 272 A CA 2.209 54.285 52.037 0.065 0.000 0.617 272 A CB -0.912 18.158 19.000 0.117 0.000 0.827 272 A HN 0.594 nan 8.150 nan 0.000 0.443 273 D N -0.659 119.740 120.400 -0.001 0.000 2.116 273 D HA -0.235 4.404 4.640 -0.002 0.000 0.193 273 D C 1.987 178.406 176.300 0.198 0.000 0.998 273 D CA 1.896 55.912 54.000 0.026 0.000 0.836 273 D CB -0.109 40.745 40.800 0.090 0.000 0.951 273 D HN 0.491 nan 8.370 nan 0.000 0.449 274 K N -0.484 120.028 120.400 0.187 0.000 2.063 274 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 274 K C 1.989 178.733 176.600 0.240 0.000 1.048 274 K CA 1.206 57.629 56.287 0.227 0.000 0.928 274 K CB 0.060 32.616 32.500 0.093 0.000 0.713 274 K HN 0.147 nan 8.250 nan 0.000 0.442 275 Q N 0.524 120.396 119.800 0.122 0.000 2.311 275 Q HA -0.008 4.331 4.340 -0.002 0.000 0.203 275 Q C 2.116 178.131 176.000 0.026 0.000 0.954 275 Q CA 0.633 56.484 55.803 0.080 0.000 0.885 275 Q CB -0.000 28.769 28.738 0.052 0.000 0.963 275 Q HN 0.397 nan 8.270 nan 0.000 0.471 276 L N -0.583 120.579 121.223 -0.103 0.000 2.079 276 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 276 L C 2.014 178.769 176.870 -0.192 0.000 1.081 276 L CA 1.197 55.776 54.840 -0.436 0.000 0.752 276 L CB -0.466 40.886 42.059 -1.177 0.000 0.896 276 L HN 0.145 nan 8.230 nan 0.000 0.433 277 F N -0.402 119.648 119.950 0.168 0.000 2.102 277 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 277 F C 2.657 178.551 175.800 0.158 0.000 1.105 277 F CA 1.698 59.857 58.000 0.264 0.000 1.239 277 F CB -1.056 38.056 39.000 0.187 0.000 0.991 277 F HN -0.033 nan 8.300 nan 0.000 0.474 278 T N 0.540 115.265 114.554 0.284 0.000 2.867 278 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 278 T C 1.963 176.758 174.700 0.159 0.000 1.057 278 T CA 1.014 63.224 62.100 0.184 0.000 1.136 278 T CB -0.481 68.463 68.868 0.128 0.000 0.874 278 T HN 0.088 nan 8.240 nan 0.000 0.466 279 L N 1.451 122.739 121.223 0.108 0.000 2.046 279 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 279 L C 2.380 179.364 176.870 0.190 0.000 1.077 279 L CA 1.460 56.361 54.840 0.102 0.000 0.747 279 L CB -0.670 41.387 42.059 -0.003 0.000 0.896 279 L HN 0.072 nan 8.230 nan 0.000 0.432 280 V N -0.296 119.718 119.914 0.167 0.000 2.332 280 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 280 V C 2.649 178.838 176.094 0.159 0.000 1.055 280 V CA 1.815 64.221 62.300 0.177 0.000 1.038 280 V CB -0.779 31.172 31.823 0.214 0.000 0.651 280 V HN 0.451 nan 8.190 nan 0.000 0.450 281 E N -0.942 119.361 120.200 0.172 0.000 2.077 281 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 281 E C 1.796 178.472 176.600 0.127 0.000 0.989 281 E CA 1.621 58.105 56.400 0.140 0.000 0.800 281 E CB -0.375 29.410 29.700 0.141 0.000 0.746 281 E HN 0.843 nan 8.360 nan 0.000 0.452 282 W N 1.768 123.048 121.300 -0.033 0.000 2.355 282 W HA -0.180 4.478 4.660 -0.003 0.000 0.309 282 W C 2.387 178.817 176.519 -0.149 0.000 1.206 282 W CA 2.501 59.799 57.345 -0.078 0.000 1.284 282 W CB -0.412 28.995 29.460 -0.089 0.000 1.145 282 W HN 0.044 nan 8.180 nan 0.000 0.502 283 A N 0.751 123.457 122.820 -0.190 0.000 1.940 283 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 283 A C 1.940 179.219 177.584 -0.508 0.000 1.176 283 A CA 2.112 53.690 52.037 -0.764 0.000 0.631 283 A CB -0.813 17.687 19.000 -0.833 0.000 0.814 283 A HN 0.425 nan 8.150 nan 0.000 0.446 284 K N -0.798 119.534 120.400 -0.114 0.000 2.209 284 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 284 K C 1.903 178.478 176.600 -0.043 0.000 1.048 284 K CA 1.360 57.682 56.287 0.059 0.000 0.940 284 K CB -0.120 32.430 32.500 0.083 0.000 0.729 284 K HN 0.409 nan 8.250 nan 0.000 0.451 285 R N 0.184 120.577 120.500 -0.178 0.000 2.300 285 R HA 0.131 4.470 4.340 -0.002 0.000 0.199 285 R C 0.135 176.269 176.300 -0.276 0.000 0.920 285 R CA -0.007 55.980 56.100 -0.189 0.000 1.046 285 R CB 0.340 30.543 30.300 -0.162 0.000 0.984 285 R HN 0.017 nan 8.270 nan 0.000 0.493 286 I N 2.991 123.317 120.570 -0.406 0.000 2.416 286 I HA 0.162 4.331 4.170 -0.002 0.000 0.288 286 I C -2.125 173.939 176.117 -0.088 0.000 1.051 286 I CA -3.210 57.876 61.300 -0.357 0.000 1.375 286 I CB 0.647 38.264 38.000 -0.638 0.000 1.407 286 I HN -0.286 nan 8.210 nan 0.000 0.516 287 P HA -0.003 nan 4.420 nan 0.000 0.262 287 P C 0.181 177.460 177.300 -0.034 0.000 1.182 287 P CA 0.712 63.698 63.100 -0.191 0.000 0.761 287 P CB 0.134 31.691 31.700 -0.239 0.000 0.795 288 H N -0.290 118.836 119.070 0.093 0.000 3.882 288 H HA -0.229 4.327 4.556 -0.000 0.000 0.165 288 H C 1.084 176.502 175.328 0.151 0.000 0.896 288 H CA 1.233 57.320 56.048 0.066 0.000 1.243 288 H CB -2.115 27.629 29.762 -0.030 0.000 0.958 288 H HN 0.468 nan 8.280 nan 0.000 0.400 289 F N 2.049 122.136 119.950 0.229 0.000 2.102 289 F HA -0.130 4.399 4.527 0.003 0.000 0.298 289 F C 2.366 178.240 175.800 0.123 0.000 1.105 289 F CA 2.074 60.223 58.000 0.249 0.000 1.239 289 F CB -0.162 38.908 39.000 0.118 0.000 0.991 289 F HN 0.053 nan 8.300 nan 0.000 0.474 290 S N -0.117 115.650 115.700 0.111 0.000 2.442 290 S HA -0.161 4.308 4.470 -0.002 0.000 0.236 290 S C 1.657 176.221 174.600 -0.060 0.000 1.007 290 S CA 1.211 59.406 58.200 -0.009 0.000 0.965 290 S CB -0.435 62.810 63.200 0.074 0.000 0.773 290 S HN 0.530 nan 8.310 nan 0.000 0.504 291 E N 0.446 120.635 120.200 -0.019 0.000 2.358 291 E HA 0.083 4.432 4.350 -0.002 0.000 0.195 291 E C 0.048 176.613 176.600 -0.059 0.000 1.010 291 E CA 0.050 56.443 56.400 -0.012 0.000 0.856 291 E CB -0.003 29.728 29.700 0.053 0.000 0.795 291 E HN 0.440 nan 8.360 nan 0.000 0.504 292 L N 2.255 123.406 121.223 -0.120 0.000 2.467 292 L HA 0.104 4.443 4.340 -0.002 0.000 0.270 292 L C -2.042 174.744 176.870 -0.140 0.000 1.205 292 L CA -1.950 52.804 54.840 -0.142 0.000 0.828 292 L CB -0.202 41.732 42.059 -0.209 0.000 1.101 292 L HN -0.201 nan 8.230 nan 0.000 0.479 293 P HA -0.108 nan 4.420 nan 0.000 0.265 293 P C 0.437 177.684 177.300 -0.087 0.000 1.187 293 P CA -0.114 62.944 63.100 -0.070 0.000 0.766 293 P CB 0.508 32.182 31.700 -0.043 0.000 0.820 294 L N 3.212 124.398 121.223 -0.061 0.000 2.042 294 L HA -0.207 4.131 4.340 -0.002 0.000 0.210 294 L C 1.541 178.396 176.870 -0.025 0.000 1.076 294 L CA 2.070 56.880 54.840 -0.049 0.000 0.749 294 L CB -1.037 41.010 42.059 -0.021 0.000 0.893 294 L HN 0.286 nan 8.230 nan 0.000 0.432 295 D N -0.233 120.160 120.400 -0.011 0.000 2.133 295 D HA -0.193 4.446 4.640 -0.002 0.000 0.195 295 D C 1.728 178.040 176.300 0.020 0.000 0.997 295 D CA 1.589 55.595 54.000 0.010 0.000 0.840 295 D CB -0.161 40.645 40.800 0.010 0.000 0.947 295 D HN 0.450 nan 8.370 nan 0.000 0.452 296 D N 0.156 120.555 120.400 -0.003 0.000 2.194 296 D HA -0.050 4.589 4.640 -0.002 0.000 0.204 296 D C 2.121 178.434 176.300 0.021 0.000 0.964 296 D CA 0.426 54.435 54.000 0.015 0.000 0.846 296 D CB -0.179 40.620 40.800 -0.002 0.000 0.962 296 D HN 0.325 nan 8.370 nan 0.000 0.490 297 Q N 0.224 119.975 119.800 -0.081 0.000 2.124 297 Q HA -0.089 4.249 4.340 -0.002 0.000 0.202 297 Q C 2.259 178.376 176.000 0.195 0.000 0.977 297 Q CA 0.838 56.582 55.803 -0.097 0.000 0.850 297 Q CB 0.053 28.602 28.738 -0.314 0.000 0.901 297 Q HN 0.156 nan 8.270 nan 0.000 0.429 298 V N 1.044 121.031 119.914 0.121 0.000 2.261 298 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 298 V C 2.153 178.342 176.094 0.159 0.000 1.047 298 V CA 1.633 64.019 62.300 0.143 0.000 1.015 298 V CB -0.418 31.462 31.823 0.094 0.000 0.642 298 V HN 0.333 nan 8.190 nan 0.000 0.446 299 I N -0.512 120.138 120.570 0.132 0.000 2.208 299 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 299 I C 2.303 178.520 176.117 0.167 0.000 1.097 299 I CA 1.616 62.995 61.300 0.133 0.000 1.363 299 I CB -0.269 37.792 38.000 0.102 0.000 1.051 299 I HN 0.259 nan 8.210 nan 0.000 0.413 300 L N -0.172 121.175 121.223 0.207 0.000 2.093 300 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 300 L C 2.454 179.459 176.870 0.225 0.000 1.085 300 L CA 1.282 56.265 54.840 0.239 0.000 0.755 300 L CB -0.422 41.850 42.059 0.357 0.000 0.904 300 L HN 0.288 nan 8.230 nan 0.000 0.435 301 L N -0.904 120.477 121.223 0.263 0.000 2.131 301 L HA -0.117 4.222 4.340 -0.002 0.000 0.206 301 L C 2.799 179.839 176.870 0.284 0.000 1.087 301 L CA 0.894 55.877 54.840 0.237 0.000 0.767 301 L CB -0.327 41.876 42.059 0.239 0.000 0.917 301 L HN 0.173 nan 8.230 nan 0.000 0.441 302 R N -0.158 120.502 120.500 0.267 0.000 2.075 302 R HA -0.096 4.243 4.340 -0.002 0.000 0.232 302 R C 2.353 178.859 176.300 0.344 0.000 1.126 302 R CA 1.307 57.610 56.100 0.338 0.000 0.963 302 R CB -0.355 30.078 30.300 0.223 0.000 0.858 302 R HN 0.314 nan 8.270 nan 0.000 0.435 303 A N 0.039 122.976 122.820 0.196 0.000 1.968 303 A HA -0.002 4.316 4.320 -0.002 0.000 0.217 303 A C 2.031 179.618 177.584 0.005 0.000 1.169 303 A CA 1.575 53.671 52.037 0.098 0.000 0.638 303 A CB -0.250 18.804 19.000 0.090 0.000 0.812 303 A HN 0.455 nan 8.150 nan 0.000 0.446 304 G N -1.442 107.380 108.800 0.037 0.000 2.944 304 G HA2 0.066 4.024 3.960 -0.002 0.000 0.220 304 G HA3 0.066 4.024 3.960 -0.002 0.000 0.220 304 G C 1.298 176.132 174.900 -0.110 0.000 1.100 304 G CA 0.492 45.563 45.100 -0.048 0.000 0.780 304 G HN 0.733 nan 8.290 nan 0.000 0.539 305 W N 1.631 122.892 121.300 -0.066 0.000 2.321 305 W HA -0.196 4.461 4.660 -0.005 0.000 0.306 305 W C 1.416 177.859 176.519 -0.126 0.000 1.217 305 W CA 1.020 58.294 57.345 -0.118 0.000 1.257 305 W CB -0.738 28.630 29.460 -0.153 0.000 1.145 305 W HN 0.204 nan 8.180 nan 0.000 0.509 306 N N 1.116 119.175 118.700 -1.068 0.000 2.080 306 N HA -0.187 4.552 4.740 -0.002 0.000 0.189 306 N C 1.777 177.014 175.510 -0.455 0.000 1.036 306 N CA 2.457 54.886 53.050 -1.036 0.000 0.846 306 N CB -0.683 36.984 38.487 -1.367 0.000 1.015 306 N HN 0.301 nan 8.380 nan 0.000 0.423 307 E N -0.080 119.884 120.200 -0.393 0.000 2.118 307 E HA -0.155 4.193 4.350 -0.002 0.000 0.195 307 E C 2.005 178.446 176.600 -0.264 0.000 0.992 307 E CA 0.776 57.009 56.400 -0.277 0.000 0.804 307 E CB -0.121 29.449 29.700 -0.216 0.000 0.741 307 E HN 0.384 nan 8.360 nan 0.000 0.458 308 L N 0.405 121.480 121.223 -0.247 0.000 2.056 308 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 308 L C 2.363 179.049 176.870 -0.306 0.000 1.078 308 L CA 0.854 55.519 54.840 -0.291 0.000 0.749 308 L CB -0.246 41.644 42.059 -0.280 0.000 0.901 308 L HN 0.177 nan 8.230 nan 0.000 0.433 309 L N -0.787 120.318 121.223 -0.196 0.000 2.131 309 L HA -0.138 4.201 4.340 -0.002 0.000 0.206 309 L C 2.435 179.164 176.870 -0.235 0.000 1.087 309 L CA 0.943 55.714 54.840 -0.116 0.000 0.767 309 L CB -0.286 41.823 42.059 0.083 0.000 0.917 309 L HN 0.209 nan 8.230 nan 0.000 0.441 310 I N 0.301 120.647 120.570 -0.374 0.000 2.179 310 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 310 I C 2.879 178.491 176.117 -0.841 0.000 1.088 310 I CA 1.197 61.991 61.300 -0.843 0.000 1.357 310 I CB -0.490 37.211 38.000 -0.498 0.000 1.051 310 I HN 0.177 nan 8.210 nan 0.000 0.409 311 A N 0.264 122.798 122.820 -0.476 0.000 1.903 311 A HA -0.264 4.054 4.320 -0.002 0.000 0.219 311 A C 2.491 179.889 177.584 -0.310 0.000 1.191 311 A CA 2.602 54.430 52.037 -0.349 0.000 0.638 311 A CB -0.899 17.937 19.000 -0.274 0.000 0.823 311 A HN 0.422 nan 8.150 nan 0.000 0.451 312 S N -0.421 115.091 115.700 -0.313 0.000 2.345 312 S HA -0.114 4.355 4.470 -0.002 0.000 0.220 312 S C 1.678 176.237 174.600 -0.069 0.000 1.031 312 S CA 1.621 59.704 58.200 -0.194 0.000 0.996 312 S CB -0.625 62.452 63.200 -0.204 0.000 0.882 312 S HN 0.875 nan 8.310 nan 0.000 0.445 313 F N 2.199 122.112 119.950 -0.063 0.000 2.293 313 F HA 0.137 4.663 4.527 -0.002 0.000 0.300 313 F C 2.057 177.831 175.800 -0.044 0.000 1.086 313 F CA 0.621 58.593 58.000 -0.048 0.000 1.375 313 F CB -1.213 37.758 39.000 -0.049 0.000 1.045 313 F HN 0.004 nan 8.300 nan 0.000 0.516 314 S N -0.050 115.510 115.700 -0.233 0.000 2.356 314 S HA -0.228 4.241 4.470 -0.002 0.000 0.223 314 S C 2.057 176.650 174.600 -0.012 0.000 1.032 314 S CA 1.363 59.498 58.200 -0.108 0.000 1.005 314 S CB -0.860 62.180 63.200 -0.267 0.000 0.867 314 S HN 0.641 nan 8.310 nan 0.000 0.449 315 H N 1.409 120.423 119.070 -0.093 0.000 2.389 315 H HA 0.074 4.629 4.556 -0.002 0.000 0.299 315 H C 2.411 177.735 175.328 -0.008 0.000 1.081 315 H CA 1.312 57.330 56.048 -0.051 0.000 1.345 315 H CB -0.099 29.624 29.762 -0.066 0.000 1.393 315 H HN 0.237 nan 8.280 nan 0.000 0.520 316 R N 0.288 120.848 120.500 0.100 0.000 2.159 316 R HA -0.059 4.279 4.340 -0.002 0.000 0.237 316 R C 1.353 177.672 176.300 0.031 0.000 1.131 316 R CA 1.379 57.523 56.100 0.073 0.000 0.982 316 R CB 0.137 30.493 30.300 0.093 0.000 0.868 316 R HN 0.139 nan 8.270 nan 0.000 0.453 317 S N 0.089 115.809 115.700 0.033 0.000 2.577 317 S HA 0.148 4.617 4.470 -0.002 0.000 0.219 317 S C 1.400 176.000 174.600 -0.000 0.000 0.962 317 S CA -0.268 57.957 58.200 0.042 0.000 0.921 317 S CB 0.189 63.436 63.200 0.079 0.000 0.789 317 S HN 0.266 nan 8.310 nan 0.000 0.497 318 I N 1.783 122.313 120.570 -0.067 0.000 2.335 318 I HA -0.238 3.931 4.170 -0.002 0.000 0.251 318 I C 2.388 178.483 176.117 -0.037 0.000 1.129 318 I CA 1.242 62.490 61.300 -0.088 0.000 1.402 318 I CB -0.178 37.706 38.000 -0.192 0.000 1.069 318 I HN 0.344 nan 8.210 nan 0.000 0.424 319 A N -0.019 122.793 122.820 -0.014 0.000 2.251 319 A HA 0.196 4.515 4.320 -0.002 0.000 0.209 319 A C 0.856 178.462 177.584 0.036 0.000 1.187 319 A CA 0.073 52.117 52.037 0.012 0.000 0.823 319 A CB -0.235 18.777 19.000 0.020 0.000 0.846 319 A HN 0.122 nan 8.150 nan 0.000 0.486 320 V N 0.743 120.689 119.914 0.053 0.000 2.546 320 V HA 0.260 4.379 4.120 -0.002 0.000 0.284 320 V C 0.166 176.306 176.094 0.077 0.000 1.050 320 V CA -0.661 61.687 62.300 0.080 0.000 0.981 320 V CB 1.367 33.261 31.823 0.119 0.000 0.990 320 V HN 0.374 nan 8.190 nan 0.000 0.474 321 K N 3.429 123.890 120.400 0.101 0.000 2.262 321 K HA 0.263 4.582 4.320 -0.002 0.000 0.282 321 K C 0.017 176.722 176.600 0.175 0.000 1.066 321 K CA 0.015 56.361 56.287 0.099 0.000 0.901 321 K CB 0.008 32.544 32.500 0.060 0.000 1.089 321 K HN 0.683 nan 8.250 nan 0.000 0.476 322 D N 2.398 122.886 120.400 0.147 0.000 2.708 322 D HA -0.196 4.442 4.640 -0.002 0.000 0.236 322 D C 0.017 176.522 176.300 0.341 0.000 1.146 322 D CA 1.712 55.833 54.000 0.203 0.000 0.662 322 D CB -1.056 39.844 40.800 0.166 0.000 1.059 322 D HN 0.754 nan 8.370 nan 0.000 0.428 323 G N -0.960 107.991 108.800 0.253 0.000 2.488 323 G HA2 0.629 4.588 3.960 -0.002 0.000 0.301 323 G HA3 0.629 4.588 3.960 -0.002 0.000 0.301 323 G C -1.008 173.957 174.900 0.109 0.000 1.339 323 G CA -0.416 44.829 45.100 0.242 0.000 0.803 323 G HN 0.349 nan 8.290 nan 0.000 0.482 324 I N -2.111 118.521 120.570 0.102 0.000 2.785 324 I HA 0.856 5.025 4.170 -0.002 0.000 0.302 324 I C -1.269 174.836 176.117 -0.019 0.000 1.069 324 I CA -1.365 59.955 61.300 0.033 0.000 1.045 324 I CB 2.335 40.306 38.000 -0.048 0.000 1.236 324 I HN 0.522 nan 8.210 nan 0.000 0.429 325 L N 5.823 127.021 121.223 -0.042 0.000 2.272 325 L HA 0.589 4.928 4.340 -0.002 0.000 0.289 325 L C -0.876 175.882 176.870 -0.187 0.000 1.032 325 L CA -0.171 54.531 54.840 -0.230 0.000 0.810 325 L CB 0.988 42.942 42.059 -0.175 0.000 1.205 325 L HN 0.658 nan 8.230 nan 0.000 0.422 326 L N 4.335 125.410 121.223 -0.246 0.000 2.468 326 L HA 0.467 4.805 4.340 -0.002 0.000 0.254 326 L C 1.589 178.389 176.870 -0.116 0.000 1.171 326 L CA -0.082 54.649 54.840 -0.181 0.000 0.809 326 L CB 0.887 42.836 42.059 -0.184 0.000 1.155 326 L HN 0.818 nan 8.230 nan 0.000 0.473 327 A N -0.221 122.564 122.820 -0.059 0.000 2.066 327 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 327 A C 1.954 179.517 177.584 -0.035 0.000 1.157 327 A CA 1.559 53.581 52.037 -0.025 0.000 0.670 327 A CB -0.850 18.157 19.000 0.011 0.000 0.804 327 A HN 0.896 nan 8.150 nan 0.000 0.453 328 T N -4.283 110.240 114.554 -0.051 0.000 3.118 328 T HA 0.343 4.691 4.350 -0.002 0.000 0.260 328 T C 1.504 176.168 174.700 -0.060 0.000 1.139 328 T CA 1.181 63.253 62.100 -0.046 0.000 1.085 328 T CB -0.066 68.775 68.868 -0.046 0.000 0.934 328 T HN 1.580 nan 8.240 nan 0.000 0.518 329 G N 0.475 109.217 108.800 -0.096 0.000 2.194 329 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.236 329 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.236 329 G C -0.178 174.616 174.900 -0.177 0.000 0.987 329 G CA -0.096 44.933 45.100 -0.118 0.000 0.635 329 G HN 0.514 nan 8.290 nan 0.000 0.520 330 L N 1.440 122.570 121.223 -0.155 0.000 2.417 330 L HA 0.584 4.922 4.340 -0.002 0.000 0.268 330 L C 0.659 177.377 176.870 -0.254 0.000 1.158 330 L CA -0.568 54.195 54.840 -0.128 0.000 0.819 330 L CB 0.563 42.578 42.059 -0.074 0.000 1.112 330 L HN 0.297 nan 8.230 nan 0.000 0.458 331 H N 0.852 119.885 119.070 -0.062 0.000 2.463 331 H HA 0.606 5.161 4.556 -0.002 0.000 0.332 331 H C -0.728 174.495 175.328 -0.175 0.000 1.127 331 H CA -0.570 55.393 56.048 -0.141 0.000 1.238 331 H CB 1.502 31.168 29.762 -0.160 0.000 1.478 331 H HN 0.268 nan 8.280 nan 0.000 0.499 332 V N 4.529 124.379 119.914 -0.107 0.000 2.409 332 V HA 0.188 4.307 4.120 -0.002 0.000 0.291 332 V C -0.068 175.920 176.094 -0.178 0.000 1.020 332 V CA -0.763 61.464 62.300 -0.121 0.000 0.848 332 V CB 0.869 32.645 31.823 -0.078 0.000 0.990 332 V HN 0.810 nan 8.190 nan 0.000 0.430 333 H N 3.321 122.363 119.070 -0.046 0.000 2.544 333 H HA 0.469 5.024 4.556 -0.002 0.000 0.342 333 H C 0.912 176.065 175.328 -0.293 0.000 1.185 333 H CA -0.661 55.377 56.048 -0.017 0.000 1.264 333 H CB 1.754 31.515 29.762 -0.001 0.000 1.607 333 H HN 0.475 nan 8.280 nan 0.000 0.550 334 R N 0.486 121.034 120.500 0.079 0.000 2.113 334 R HA -0.207 4.132 4.340 -0.002 0.000 0.244 334 R C 1.518 177.763 176.300 -0.093 0.000 1.142 334 R CA 1.956 58.049 56.100 -0.012 0.000 0.953 334 R CB -0.158 30.245 30.300 0.171 0.000 0.860 334 R HN 0.533 nan 8.270 nan 0.000 0.438 335 N N -0.014 118.669 118.700 -0.029 0.000 2.104 335 N HA -0.160 4.579 4.740 -0.002 0.000 0.190 335 N C 1.750 177.241 175.510 -0.031 0.000 1.024 335 N CA 1.567 54.605 53.050 -0.021 0.000 0.853 335 N CB -0.458 38.014 38.487 -0.024 0.000 1.008 335 N HN 0.077 nan 8.380 nan 0.000 0.424 336 S N -0.115 115.535 115.700 -0.084 0.000 2.368 336 S HA 0.011 4.480 4.470 -0.002 0.000 0.224 336 S C 1.934 176.423 174.600 -0.185 0.000 1.029 336 S CA 1.179 59.312 58.200 -0.111 0.000 0.988 336 S CB -0.348 62.792 63.200 -0.101 0.000 0.838 336 S HN 0.387 nan 8.310 nan 0.000 0.462 337 A N 1.385 123.982 122.820 -0.371 0.000 1.877 337 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 337 A C 2.169 179.657 177.584 -0.160 0.000 1.186 337 A CA 1.724 53.515 52.037 -0.410 0.000 0.620 337 A CB -1.351 17.071 19.000 -0.963 0.000 0.822 337 A HN 0.813 nan 8.150 nan 0.000 0.443 338 H N 0.800 119.767 119.070 -0.171 0.000 2.353 338 H HA -0.128 4.427 4.556 -0.002 0.000 0.300 338 H C 2.305 177.603 175.328 -0.051 0.000 1.090 338 H CA 2.122 58.129 56.048 -0.069 0.000 1.327 338 H CB -0.051 29.687 29.762 -0.041 0.000 1.383 338 H HN 0.575 nan 8.280 nan 0.000 0.508 339 S N -0.207 115.492 115.700 -0.001 0.000 2.515 339 S HA 0.092 4.561 4.470 -0.002 0.000 0.231 339 S C 1.953 176.511 174.600 -0.071 0.000 0.987 339 S CA 0.511 58.695 58.200 -0.027 0.000 0.936 339 S CB -0.076 63.128 63.200 0.007 0.000 0.766 339 S HN 0.490 nan 8.310 nan 0.000 0.528 340 A N 0.242 123.008 122.820 -0.090 0.000 2.308 340 A HA 0.631 4.949 4.320 -0.002 0.000 0.217 340 A C 1.611 179.167 177.584 -0.047 0.000 1.216 340 A CA 0.334 52.327 52.037 -0.073 0.000 0.864 340 A CB -0.788 18.154 19.000 -0.096 0.000 0.902 340 A HN 1.486 nan 8.150 nan 0.000 0.499 341 G N -1.111 107.633 108.800 -0.093 0.000 2.141 341 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.242 341 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.242 341 G C 0.611 175.502 174.900 -0.015 0.000 0.982 341 G CA 0.695 45.756 45.100 -0.065 0.000 0.662 341 G HN 1.609 nan 8.290 nan 0.000 0.527 342 V N -2.274 117.617 119.914 -0.039 0.000 2.988 342 V HA 0.703 4.822 4.120 -0.002 0.000 0.356 342 V C 1.891 178.000 176.094 0.025 0.000 1.380 342 V CA 0.912 63.192 62.300 -0.033 0.000 1.184 342 V CB -0.046 31.735 31.823 -0.069 0.000 1.204 342 V HN 0.775 nan 8.190 nan 0.000 0.530 343 G N 1.491 110.311 108.800 0.033 0.000 2.476 343 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 343 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 343 G C 1.578 176.598 174.900 0.201 0.000 1.164 343 G CA 1.471 46.664 45.100 0.155 0.000 0.768 343 G HN 0.879 nan 8.290 nan 0.000 0.560 344 A N 0.477 123.386 122.820 0.148 0.000 1.877 344 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 344 A C 2.380 180.040 177.584 0.127 0.000 1.186 344 A CA 1.714 53.830 52.037 0.132 0.000 0.620 344 A CB -0.423 18.639 19.000 0.104 0.000 0.822 344 A HN 0.435 nan 8.150 nan 0.000 0.443 345 I N -1.707 118.938 120.570 0.124 0.000 2.315 345 I HA -0.145 4.024 4.170 -0.002 0.000 0.248 345 I C 2.052 178.242 176.117 0.123 0.000 1.117 345 I CA 1.061 62.426 61.300 0.109 0.000 1.404 345 I CB -0.530 37.525 38.000 0.091 0.000 1.071 345 I HN 0.370 nan 8.210 nan 0.000 0.419 346 F N 1.472 121.435 119.950 0.021 0.000 2.095 346 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 346 F C 2.226 178.055 175.800 0.048 0.000 1.104 346 F CA 2.153 60.175 58.000 0.035 0.000 1.232 346 F CB -0.442 38.573 39.000 0.025 0.000 0.987 346 F HN 0.141 nan 8.300 nan 0.000 0.475 347 D N -0.039 120.489 120.400 0.214 0.000 2.123 347 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 347 D C 2.415 178.719 176.300 0.008 0.000 0.992 347 D CA 1.152 55.215 54.000 0.106 0.000 0.833 347 D CB -0.395 40.483 40.800 0.130 0.000 0.954 347 D HN 0.326 nan 8.370 nan 0.000 0.455 348 R N 0.379 120.888 120.500 0.015 0.000 2.096 348 R HA -0.110 4.228 4.340 -0.002 0.000 0.240 348 R C 2.416 178.683 176.300 -0.054 0.000 1.139 348 R CA 0.852 56.946 56.100 -0.010 0.000 0.952 348 R CB -0.603 29.702 30.300 0.008 0.000 0.854 348 R HN 0.120 nan 8.270 nan 0.000 0.436 349 V N 1.770 121.630 119.914 -0.090 0.000 2.255 349 V HA -0.262 3.856 4.120 -0.002 0.000 0.247 349 V C 2.436 178.441 176.094 -0.149 0.000 1.051 349 V CA 1.783 64.008 62.300 -0.126 0.000 1.018 349 V CB -0.482 31.257 31.823 -0.139 0.000 0.641 349 V HN 0.301 nan 8.190 nan 0.000 0.445 350 L N 0.395 121.494 121.223 -0.206 0.000 2.046 350 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 350 L C 2.783 179.608 176.870 -0.076 0.000 1.077 350 L CA 2.285 57.036 54.840 -0.147 0.000 0.747 350 L CB -1.125 40.855 42.059 -0.132 0.000 0.896 350 L HN 0.625 nan 8.230 nan 0.000 0.432 351 T N -3.723 110.797 114.554 -0.056 0.000 2.937 351 T HA -0.089 4.260 4.350 -0.002 0.000 0.260 351 T C 1.572 176.248 174.700 -0.041 0.000 1.051 351 T CA 0.799 62.878 62.100 -0.034 0.000 1.141 351 T CB -0.094 68.763 68.868 -0.017 0.000 0.879 351 T HN 0.347 nan 8.240 nan 0.000 0.459 352 E N 0.341 120.512 120.200 -0.049 0.000 2.340 352 E HA 0.296 4.645 4.350 -0.002 0.000 0.194 352 E C 1.780 178.341 176.600 -0.064 0.000 0.996 352 E CA 0.241 56.610 56.400 -0.052 0.000 0.869 352 E CB 0.218 29.888 29.700 -0.049 0.000 0.835 352 E HN 0.472 nan 8.360 nan 0.000 0.493 353 L N -0.748 120.429 121.223 -0.077 0.000 2.777 353 L HA 0.073 4.411 4.340 -0.002 0.000 0.172 353 L C 2.189 179.014 176.870 -0.076 0.000 1.179 353 L CA 0.117 54.904 54.840 -0.089 0.000 0.859 353 L CB -0.346 41.636 42.059 -0.128 0.000 1.269 353 L HN -0.078 nan 8.230 nan 0.000 0.511 354 V N 0.034 119.901 119.914 -0.079 0.000 2.255 354 V HA -0.255 3.863 4.120 -0.002 0.000 0.247 354 V C 2.599 178.659 176.094 -0.056 0.000 1.051 354 V CA 2.331 64.592 62.300 -0.066 0.000 1.018 354 V CB -0.568 31.220 31.823 -0.060 0.000 0.641 354 V HN 0.354 nan 8.190 nan 0.000 0.445 355 S N -0.601 115.071 115.700 -0.048 0.000 2.383 355 S HA -0.146 4.323 4.470 -0.002 0.000 0.227 355 S C 1.983 176.561 174.600 -0.035 0.000 1.026 355 S CA 1.069 59.248 58.200 -0.036 0.000 0.981 355 S CB -0.239 62.944 63.200 -0.028 0.000 0.818 355 S HN 0.517 nan 8.310 nan 0.000 0.472 356 K N 1.168 121.544 120.400 -0.039 0.000 2.057 356 K HA 0.092 4.411 4.320 -0.002 0.000 0.206 356 K C 2.079 178.658 176.600 -0.034 0.000 1.050 356 K CA 0.924 57.189 56.287 -0.037 0.000 0.935 356 K CB -0.420 32.054 32.500 -0.042 0.000 0.715 356 K HN 0.409 nan 8.250 nan 0.000 0.439 357 M N 0.260 119.840 119.600 -0.033 0.000 2.117 357 M HA -0.159 4.320 4.480 -0.002 0.000 0.262 357 M C 2.472 178.749 176.300 -0.038 0.000 1.065 357 M CA 1.506 56.795 55.300 -0.017 0.000 1.114 357 M CB -0.294 32.302 32.600 -0.007 0.000 1.361 357 M HN 0.086 nan 8.290 nan 0.000 0.408 358 R N 0.598 121.065 120.500 -0.054 0.000 2.073 358 R HA -0.175 4.163 4.340 -0.002 0.000 0.234 358 R C 1.476 177.758 176.300 -0.030 0.000 1.134 358 R CA 2.074 58.143 56.100 -0.051 0.000 0.952 358 R CB -0.179 30.094 30.300 -0.045 0.000 0.850 358 R HN 0.269 nan 8.270 nan 0.000 0.433 359 D N 0.517 120.901 120.400 -0.027 0.000 2.178 359 D HA -0.166 4.473 4.640 -0.002 0.000 0.202 359 D C 1.778 178.065 176.300 -0.023 0.000 0.974 359 D CA 1.673 55.660 54.000 -0.021 0.000 0.841 359 D CB -0.081 40.706 40.800 -0.021 0.000 0.953 359 D HN 0.516 nan 8.370 nan 0.000 0.478 360 M N -0.956 118.626 119.600 -0.031 0.000 2.495 360 M HA 0.185 4.664 4.480 -0.002 0.000 0.237 360 M C -0.428 175.843 176.300 -0.047 0.000 1.131 360 M CA 0.200 55.472 55.300 -0.048 0.000 1.032 360 M CB 0.156 32.719 32.600 -0.062 0.000 1.513 360 M HN -0.301 nan 8.290 nan 0.000 0.488 361 Q N 1.953 121.744 119.800 -0.014 0.000 2.452 361 Q HA -0.136 4.203 4.340 -0.002 0.000 0.318 361 Q C -0.166 175.864 176.000 0.050 0.000 1.386 361 Q CA 0.846 56.661 55.803 0.019 0.000 0.872 361 Q CB -1.654 27.109 28.738 0.043 0.000 1.151 361 Q HN 0.800 nan 8.270 nan 0.000 0.417 362 M N 2.033 121.673 119.600 0.066 0.000 2.327 362 M HA 0.002 4.481 4.480 -0.002 0.000 0.353 362 M C 0.395 176.870 176.300 0.290 0.000 1.539 362 M CA 0.442 55.823 55.300 0.135 0.000 1.039 362 M CB 0.343 33.036 32.600 0.156 0.000 1.967 362 M HN 0.323 nan 8.290 nan 0.000 0.459 363 D N 4.464 125.009 120.400 0.241 0.000 2.432 363 D HA 0.206 4.845 4.640 -0.002 0.000 0.258 363 D C 0.214 176.568 176.300 0.090 0.000 1.146 363 D CA -0.423 53.731 54.000 0.257 0.000 1.015 363 D CB 0.698 41.690 40.800 0.319 0.000 1.107 363 D HN 0.602 nan 8.370 nan 0.000 0.529 364 K N -0.962 119.468 120.400 0.050 0.000 2.211 364 K HA -0.064 4.255 4.320 -0.002 0.000 0.203 364 K C 1.750 178.294 176.600 -0.093 0.000 1.050 364 K CA 1.174 57.402 56.287 -0.098 0.000 0.945 364 K CB -0.138 32.358 32.500 -0.008 0.000 0.732 364 K HN 0.442 nan 8.250 nan 0.000 0.451 365 T N 1.214 115.725 114.554 -0.073 0.000 2.737 365 T HA -0.111 4.238 4.350 -0.002 0.000 0.265 365 T C 1.484 176.084 174.700 -0.167 0.000 1.038 365 T CA 1.233 63.209 62.100 -0.208 0.000 1.144 365 T CB -0.086 68.444 68.868 -0.564 0.000 0.866 365 T HN 0.318 nan 8.240 nan 0.000 0.434 366 E N 0.766 120.933 120.200 -0.056 0.000 2.077 366 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 366 E C 2.172 178.760 176.600 -0.021 0.000 0.989 366 E CA 0.846 57.266 56.400 0.034 0.000 0.800 366 E CB -0.280 29.500 29.700 0.134 0.000 0.746 366 E HN 0.242 nan 8.360 nan 0.000 0.452 367 L N 0.942 122.097 121.223 -0.114 0.000 2.017 367 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 367 L C 2.244 179.054 176.870 -0.101 0.000 1.073 367 L CA 2.279 57.008 54.840 -0.184 0.000 0.745 367 L CB -0.886 40.893 42.059 -0.466 0.000 0.894 367 L HN 0.101 nan 8.230 nan 0.000 0.432 368 G N -1.012 107.754 108.800 -0.057 0.000 2.476 368 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 368 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 368 G C 1.553 176.531 174.900 0.129 0.000 1.164 368 G CA 1.170 46.320 45.100 0.083 0.000 0.768 368 G HN 0.561 nan 8.290 nan 0.000 0.560 369 C N 0.010 119.350 119.300 0.066 0.000 2.446 369 C HA 0.161 4.620 4.460 -0.002 0.000 0.277 369 C C 2.910 177.975 174.990 0.124 0.000 1.275 369 C CA 0.320 59.401 59.018 0.105 0.000 1.727 369 C CB -1.064 26.738 27.740 0.102 0.000 2.010 369 C HN 0.436 nan 8.230 nan 0.000 0.486 370 L N 0.376 121.643 121.223 0.074 0.000 2.042 370 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 370 L C 2.894 179.785 176.870 0.036 0.000 1.076 370 L CA 1.635 56.501 54.840 0.044 0.000 0.749 370 L CB -0.570 41.482 42.059 -0.013 0.000 0.893 370 L HN 0.372 nan 8.230 nan 0.000 0.432 371 R N -0.415 120.101 120.500 0.025 0.000 2.075 371 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 371 R C 2.405 178.821 176.300 0.194 0.000 1.126 371 R CA 1.274 57.382 56.100 0.013 0.000 0.963 371 R CB -0.474 29.723 30.300 -0.171 0.000 0.858 371 R HN 0.350 nan 8.270 nan 0.000 0.435 372 A N 1.214 124.183 122.820 0.249 0.000 1.933 372 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 372 A C 2.131 179.769 177.584 0.089 0.000 1.175 372 A CA 1.159 53.243 52.037 0.078 0.000 0.628 372 A CB -0.460 18.589 19.000 0.083 0.000 0.814 372 A HN 0.182 nan 8.150 nan 0.000 0.444 373 I N -0.529 120.147 120.570 0.177 0.000 2.226 373 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 373 I C 2.335 178.544 176.117 0.154 0.000 1.100 373 I CA 1.160 62.593 61.300 0.221 0.000 1.374 373 I CB -0.336 37.793 38.000 0.215 0.000 1.057 373 I HN 0.156 nan 8.210 nan 0.000 0.413 374 V N 0.727 120.687 119.914 0.077 0.000 2.343 374 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 374 V C 2.399 178.512 176.094 0.030 0.000 1.051 374 V CA 1.669 63.988 62.300 0.031 0.000 1.036 374 V CB -0.567 31.236 31.823 -0.032 0.000 0.654 374 V HN 0.355 nan 8.190 nan 0.000 0.451 375 L N 0.006 121.224 121.223 -0.009 0.000 1.989 375 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 375 L C 1.326 178.174 176.870 -0.037 0.000 1.071 375 L CA 1.861 56.642 54.840 -0.099 0.000 0.749 375 L CB -0.626 41.237 42.059 -0.326 0.000 0.890 375 L HN 0.300 nan 8.230 nan 0.000 0.431 376 F N 0.933 120.972 119.950 0.149 0.000 2.659 376 F HA 0.134 4.660 4.527 -0.002 0.000 0.360 376 F C 0.570 176.437 175.800 0.112 0.000 1.218 376 F CA -0.597 57.487 58.000 0.139 0.000 1.317 376 F CB -0.822 38.249 39.000 0.117 0.000 1.697 376 F HN 0.167 nan 8.300 nan 0.000 0.637 377 N N 3.647 122.495 118.700 0.247 0.000 2.462 377 N HA 0.170 4.908 4.740 -0.002 0.000 0.242 377 N C -1.699 173.900 175.510 0.148 0.000 1.010 377 N CA -2.622 50.527 53.050 0.165 0.000 0.939 377 N CB 1.183 39.735 38.487 0.109 0.000 1.127 377 N HN 0.015 nan 8.380 nan 0.000 0.509 378 P HA 0.042 nan 4.420 nan 0.000 0.237 378 P C -0.091 177.254 177.300 0.075 0.000 1.178 378 P CA 0.607 63.766 63.100 0.098 0.000 0.766 378 P CB 0.603 32.354 31.700 0.085 0.000 0.876 379 D N -0.391 120.052 120.400 0.071 0.000 2.347 379 D HA 0.010 4.649 4.640 -0.002 0.000 0.213 379 D C 0.418 176.750 176.300 0.052 0.000 0.985 379 D CA 0.470 54.502 54.000 0.053 0.000 0.879 379 D CB -0.211 40.614 40.800 0.042 0.000 0.919 379 D HN 0.090 nan 8.370 nan 0.000 0.526 380 S N 2.122 117.862 115.700 0.067 0.000 2.546 380 S HA -0.009 4.460 4.470 -0.002 0.000 0.290 380 S C 0.620 175.256 174.600 0.061 0.000 1.290 380 S CA -0.097 58.144 58.200 0.069 0.000 1.069 380 S CB 0.825 64.080 63.200 0.092 0.000 0.846 380 S HN 0.019 nan 8.310 nan 0.000 0.495 381 K N 1.835 122.268 120.400 0.054 0.000 2.401 381 K HA 0.224 4.543 4.320 -0.002 0.000 0.278 381 K C 1.373 178.002 176.600 0.049 0.000 1.018 381 K CA 0.671 56.986 56.287 0.046 0.000 0.981 381 K CB 0.242 32.767 32.500 0.041 0.000 0.933 381 K HN 1.023 nan 8.250 nan 0.000 0.477 382 G N 1.662 110.486 108.800 0.040 0.000 2.159 382 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.256 382 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.256 382 G C 0.150 175.073 174.900 0.038 0.000 0.977 382 G CA -0.163 44.960 45.100 0.037 0.000 0.652 382 G HN 0.479 nan 8.290 nan 0.000 0.531 383 L N 1.502 122.750 121.223 0.043 0.000 2.499 383 L HA 0.241 4.580 4.340 -0.002 0.000 0.273 383 L C 2.161 179.047 176.870 0.026 0.000 1.195 383 L CA 0.495 55.359 54.840 0.041 0.000 0.882 383 L CB 1.008 43.098 42.059 0.051 0.000 1.133 383 L HN 0.424 nan 8.230 nan 0.000 0.483 384 S N 1.632 117.343 115.700 0.019 0.000 2.414 384 S HA -0.067 4.402 4.470 -0.002 0.000 0.227 384 S C 0.839 175.441 174.600 0.004 0.000 1.022 384 S CA 0.493 58.699 58.200 0.009 0.000 0.958 384 S CB -0.011 63.191 63.200 0.003 0.000 0.797 384 S HN 0.736 nan 8.310 nan 0.000 0.493 385 N N 1.532 120.235 118.700 0.004 0.000 2.727 385 N HA 0.394 5.132 4.740 -0.002 0.000 0.252 385 N C -2.401 173.112 175.510 0.005 0.000 1.283 385 N CA -2.058 50.991 53.050 -0.002 0.000 0.782 385 N CB 1.720 40.198 38.487 -0.016 0.000 1.199 385 N HN 0.019 nan 8.380 nan 0.000 0.520 386 P HA -0.104 nan 4.420 nan 0.000 0.218 386 P C 1.022 178.330 177.300 0.013 0.000 1.148 386 P CA 0.835 63.950 63.100 0.025 0.000 0.822 386 P CB 0.369 32.086 31.700 0.028 0.000 0.784 387 A N 0.580 123.398 122.820 -0.002 0.000 1.902 387 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 387 A C 2.407 179.966 177.584 -0.041 0.000 1.181 387 A CA 1.818 53.845 52.037 -0.016 0.000 0.623 387 A CB -1.371 17.618 19.000 -0.018 0.000 0.818 387 A HN 0.245 nan 8.150 nan 0.000 0.443 388 E N -0.240 119.930 120.200 -0.050 0.000 2.077 388 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 388 E C 1.849 178.379 176.600 -0.116 0.000 0.989 388 E CA 1.429 57.777 56.400 -0.087 0.000 0.800 388 E CB -0.117 29.537 29.700 -0.077 0.000 0.746 388 E HN 0.324 nan 8.360 nan 0.000 0.452 389 V N 1.285 121.166 119.914 -0.056 0.000 2.307 389 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 389 V C 2.426 178.496 176.094 -0.041 0.000 1.045 389 V CA 2.209 64.494 62.300 -0.024 0.000 1.024 389 V CB -0.594 31.290 31.823 0.102 0.000 0.651 389 V HN 0.378 nan 8.190 nan 0.000 0.449 390 E N 0.239 120.434 120.200 -0.008 0.000 2.085 390 E HA -0.254 4.094 4.350 -0.002 0.000 0.194 390 E C 2.220 178.780 176.600 -0.068 0.000 0.994 390 E CA 1.434 57.836 56.400 0.003 0.000 0.801 390 E CB -0.201 29.513 29.700 0.022 0.000 0.743 390 E HN 0.571 nan 8.360 nan 0.000 0.453 391 A N 0.916 123.668 122.820 -0.112 0.000 1.933 391 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 391 A C 2.180 179.619 177.584 -0.243 0.000 1.175 391 A CA 1.083 53.024 52.037 -0.160 0.000 0.628 391 A CB -0.550 18.360 19.000 -0.151 0.000 0.814 391 A HN 0.293 nan 8.150 nan 0.000 0.444 392 L N -1.101 119.917 121.223 -0.342 0.000 2.056 392 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 392 L C 2.765 179.421 176.870 -0.357 0.000 1.078 392 L CA 1.674 56.185 54.840 -0.549 0.000 0.749 392 L CB -0.520 40.804 42.059 -1.224 0.000 0.901 392 L HN 0.503 nan 8.230 nan 0.000 0.433 393 R N 0.868 121.270 120.500 -0.164 0.000 2.083 393 R HA -0.221 4.118 4.340 -0.002 0.000 0.237 393 R C 2.071 178.210 176.300 -0.269 0.000 1.137 393 R CA 1.968 58.097 56.100 0.048 0.000 0.951 393 R CB -0.203 30.205 30.300 0.181 0.000 0.851 393 R HN 0.390 nan 8.270 nan 0.000 0.434 394 E N 0.249 120.174 120.200 -0.458 0.000 2.130 394 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 394 E C 2.048 178.243 176.600 -0.675 0.000 0.998 394 E CA 1.665 57.517 56.400 -0.913 0.000 0.806 394 E CB 0.012 29.461 29.700 -0.418 0.000 0.738 394 E HN 0.412 nan 8.360 nan 0.000 0.459 395 K N 0.305 120.502 120.400 -0.339 0.000 2.155 395 K HA -0.073 4.245 4.320 -0.002 0.000 0.203 395 K C 2.152 178.694 176.600 -0.096 0.000 1.052 395 K CA 0.826 57.001 56.287 -0.187 0.000 0.948 395 K CB 0.098 32.516 32.500 -0.137 0.000 0.728 395 K HN -0.025 nan 8.250 nan 0.000 0.448 396 V N 1.271 121.157 119.914 -0.047 0.000 2.295 396 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 396 V C 2.237 178.427 176.094 0.159 0.000 1.049 396 V CA 1.806 64.163 62.300 0.096 0.000 1.024 396 V CB -0.705 31.248 31.823 0.216 0.000 0.648 396 V HN 0.345 nan 8.190 nan 0.000 0.447 397 Y N 1.085 121.492 120.300 0.177 0.000 2.395 397 Y HA 0.270 4.818 4.550 -0.002 0.000 0.293 397 Y C 2.338 178.315 175.900 0.129 0.000 1.123 397 Y CA 0.556 58.814 58.100 0.263 0.000 1.227 397 Y CB -1.381 37.300 38.460 0.369 0.000 1.012 397 Y HN 0.054 nan 8.280 nan 0.000 0.552 398 A N 0.624 123.520 122.820 0.128 0.000 1.902 398 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 398 A C 2.424 180.011 177.584 0.004 0.000 1.181 398 A CA 2.064 54.123 52.037 0.036 0.000 0.623 398 A CB -1.216 17.767 19.000 -0.028 0.000 0.818 398 A HN 0.499 nan 8.150 nan 0.000 0.443 399 S N -0.657 115.064 115.700 0.035 0.000 2.355 399 S HA -0.113 4.355 4.470 -0.002 0.000 0.222 399 S C 1.881 176.542 174.600 0.101 0.000 1.031 399 S CA 1.325 59.556 58.200 0.053 0.000 0.993 399 S CB -0.447 62.782 63.200 0.049 0.000 0.859 399 S HN 0.494 nan 8.310 nan 0.000 0.453 400 L N 2.210 123.523 121.223 0.151 0.000 1.990 400 L HA -0.136 4.202 4.340 -0.002 0.000 0.213 400 L C 2.267 179.227 176.870 0.150 0.000 1.072 400 L CA 2.106 57.086 54.840 0.235 0.000 0.755 400 L CB -0.851 41.435 42.059 0.379 0.000 0.889 400 L HN 0.359 nan 8.230 nan 0.000 0.432 401 E N -0.772 119.289 120.200 -0.232 0.000 2.070 401 E HA -0.281 4.067 4.350 -0.002 0.000 0.197 401 E C 2.052 178.540 176.600 -0.185 0.000 1.004 401 E CA 1.404 57.408 56.400 -0.660 0.000 0.805 401 E CB -0.239 28.738 29.700 -1.206 0.000 0.744 401 E HN 0.633 nan 8.360 nan 0.000 0.451 402 A N 0.132 122.909 122.820 -0.072 0.000 1.933 402 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 402 A C 2.039 179.682 177.584 0.099 0.000 1.175 402 A CA 1.493 53.535 52.037 0.010 0.000 0.628 402 A CB -0.910 18.097 19.000 0.011 0.000 0.814 402 A HN 0.609 nan 8.150 nan 0.000 0.444 403 Y N 0.098 120.422 120.300 0.040 0.000 2.145 403 Y HA -0.286 4.263 4.550 -0.002 0.000 0.286 403 Y C 2.552 178.554 175.900 0.170 0.000 1.145 403 Y CA 1.703 59.862 58.100 0.098 0.000 1.148 403 Y CB -0.797 37.726 38.460 0.105 0.000 0.981 403 Y HN 0.360 nan 8.280 nan 0.000 0.507 404 C N 1.113 120.538 119.300 0.209 0.000 2.429 404 C HA -0.163 4.295 4.460 -0.002 0.000 0.277 404 C C 2.618 177.691 174.990 0.138 0.000 1.262 404 C CA 1.561 60.720 59.018 0.234 0.000 1.733 404 C CB -0.948 26.973 27.740 0.301 0.000 2.010 404 C HN 0.536 nan 8.230 nan 0.000 0.483 405 K N -0.668 119.777 120.400 0.075 0.000 2.217 405 K HA -0.131 4.188 4.320 -0.002 0.000 0.202 405 K C 2.046 178.654 176.600 0.014 0.000 1.051 405 K CA 0.809 57.124 56.287 0.047 0.000 0.952 405 K CB -0.363 32.152 32.500 0.025 0.000 0.736 405 K HN 0.683 nan 8.250 nan 0.000 0.453 406 H N 1.249 120.258 119.070 -0.101 0.000 2.343 406 H HA -0.032 4.523 4.556 -0.002 0.000 0.303 406 H C 1.944 177.125 175.328 -0.245 0.000 1.068 406 H CA 1.586 57.547 56.048 -0.144 0.000 1.359 406 H CB 0.444 30.128 29.762 -0.131 0.000 1.402 406 H HN -0.015 nan 8.280 nan 0.000 0.515 407 K N -0.468 119.699 120.400 -0.387 0.000 2.228 407 K HA -0.077 4.241 4.320 -0.002 0.000 0.202 407 K C -0.217 175.873 176.600 -0.850 0.000 1.051 407 K CA 0.761 56.616 56.287 -0.719 0.000 0.960 407 K CB 0.273 32.133 32.500 -1.066 0.000 0.743 407 K HN 0.224 nan 8.250 nan 0.000 0.458 408 Y N 0.103 120.310 120.300 -0.155 0.000 2.470 408 Y HA 0.270 4.818 4.550 -0.003 0.000 0.352 408 Y C -2.066 173.796 175.900 -0.063 0.000 0.967 408 Y CA -2.130 55.919 58.100 -0.084 0.000 1.121 408 Y CB 1.230 39.666 38.460 -0.040 0.000 1.149 408 Y HN 0.082 nan 8.280 nan 0.000 0.641 409 P HA -0.130 nan 4.420 nan 0.000 0.222 409 P C 0.527 177.839 177.300 0.020 0.000 1.147 409 P CA 1.399 64.492 63.100 -0.012 0.000 0.790 409 P CB 0.600 32.260 31.700 -0.068 0.000 0.780 410 E N -0.325 119.896 120.200 0.034 0.000 2.419 410 E HA 0.106 4.455 4.350 -0.002 0.000 0.190 410 E C 0.305 176.934 176.600 0.049 0.000 1.040 410 E CA 0.140 56.560 56.400 0.034 0.000 0.900 410 E CB 0.149 29.863 29.700 0.022 0.000 1.054 410 E HN 0.496 nan 8.360 nan 0.000 0.462 411 Q N 1.093 120.936 119.800 0.072 0.000 2.907 411 Q HA 0.172 4.511 4.340 -0.002 0.000 0.262 411 Q C -1.833 174.206 176.000 0.066 0.000 0.997 411 Q CA -1.437 54.402 55.803 0.060 0.000 0.797 411 Q CB 1.384 30.154 28.738 0.054 0.000 1.228 411 Q HN -0.019 nan 8.270 nan 0.000 0.466 412 P HA -0.092 nan 4.420 nan 0.000 0.223 412 P C 0.974 178.322 177.300 0.080 0.000 1.151 412 P CA 0.862 64.002 63.100 0.065 0.000 0.787 412 P CB 0.338 32.066 31.700 0.048 0.000 0.788 413 G N -0.099 108.735 108.800 0.058 0.000 2.985 413 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.209 413 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.209 413 G C 1.686 176.614 174.900 0.047 0.000 1.165 413 G CA -0.173 44.957 45.100 0.049 0.000 0.776 413 G HN 0.208 nan 8.290 nan 0.000 0.541 414 R N -0.452 120.086 120.500 0.063 0.000 2.081 414 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 414 R C 2.050 178.406 176.300 0.093 0.000 1.131 414 R CA 1.359 57.480 56.100 0.036 0.000 0.960 414 R CB -0.391 29.905 30.300 -0.005 0.000 0.856 414 R HN 0.327 nan 8.270 nan 0.000 0.436 415 F N 0.957 120.916 119.950 0.015 0.000 2.102 415 F HA -0.091 4.434 4.527 -0.004 0.000 0.298 415 F C 2.028 177.829 175.800 0.003 0.000 1.105 415 F CA 1.463 59.482 58.000 0.032 0.000 1.239 415 F CB -0.734 38.299 39.000 0.055 0.000 0.991 415 F HN 0.096 nan 8.300 nan 0.000 0.474 416 A N 0.214 122.939 122.820 -0.158 0.000 1.902 416 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 416 A C 2.335 179.799 177.584 -0.201 0.000 1.181 416 A CA 1.910 53.790 52.037 -0.260 0.000 0.623 416 A CB -0.924 18.017 19.000 -0.099 0.000 0.818 416 A HN 0.482 nan 8.150 nan 0.000 0.443 417 K N -0.392 119.942 120.400 -0.110 0.000 2.063 417 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 417 K C 1.870 178.408 176.600 -0.104 0.000 1.048 417 K CA 1.408 57.641 56.287 -0.089 0.000 0.928 417 K CB -0.325 32.140 32.500 -0.058 0.000 0.713 417 K HN 0.504 nan 8.250 nan 0.000 0.442 418 L N 0.674 121.832 121.223 -0.109 0.000 1.994 418 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 418 L C 2.310 179.096 176.870 -0.140 0.000 1.071 418 L CA 1.208 55.991 54.840 -0.094 0.000 0.745 418 L CB -0.447 41.589 42.059 -0.038 0.000 0.892 418 L HN 0.216 nan 8.230 nan 0.000 0.431 419 L N -0.589 120.486 121.223 -0.246 0.000 2.201 419 L HA -0.189 4.149 4.340 -0.002 0.000 0.212 419 L C 2.193 178.957 176.870 -0.177 0.000 1.105 419 L CA 0.861 55.551 54.840 -0.250 0.000 0.775 419 L CB -0.360 41.450 42.059 -0.416 0.000 0.913 419 L HN 0.301 nan 8.230 nan 0.000 0.440 420 L N -0.627 120.500 121.223 -0.160 0.000 2.599 420 L HA 0.006 4.344 4.340 -0.002 0.000 0.230 420 L C 2.244 179.059 176.870 -0.093 0.000 1.141 420 L CA -0.051 54.718 54.840 -0.118 0.000 0.877 420 L CB -0.266 41.730 42.059 -0.105 0.000 1.009 420 L HN 0.165 nan 8.230 nan 0.000 0.447 421 R N -0.110 120.335 120.500 -0.093 0.000 2.240 421 R HA 0.081 4.419 4.340 -0.002 0.000 0.203 421 R C 1.968 178.217 176.300 -0.085 0.000 1.011 421 R CA 0.614 56.665 56.100 -0.082 0.000 1.007 421 R CB -0.245 30.009 30.300 -0.077 0.000 0.911 421 R HN 0.402 nan 8.270 nan 0.000 0.468 422 L N 0.652 121.822 121.223 -0.088 0.000 2.093 422 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 422 L C -0.635 176.190 176.870 -0.075 0.000 1.085 422 L CA 1.185 55.976 54.840 -0.082 0.000 0.755 422 L CB -1.472 40.542 42.059 -0.075 0.000 0.904 422 L HN 0.066 nan 8.230 nan 0.000 0.435 423 P HA -0.138 nan 4.420 nan 0.000 0.216 423 P C 1.548 178.812 177.300 -0.060 0.000 1.153 423 P CA 1.603 64.667 63.100 -0.060 0.000 0.848 423 P CB 0.037 31.704 31.700 -0.056 0.000 0.787 424 A N -0.507 122.275 122.820 -0.064 0.000 1.902 424 A HA -0.181 4.137 4.320 -0.002 0.000 0.217 424 A C 2.151 179.689 177.584 -0.076 0.000 1.181 424 A CA 1.500 53.499 52.037 -0.063 0.000 0.623 424 A CB -1.675 17.287 19.000 -0.063 0.000 0.818 424 A HN 0.158 nan 8.150 nan 0.000 0.443 425 L N -0.334 120.834 121.223 -0.092 0.000 2.046 425 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 425 L C 2.410 179.214 176.870 -0.110 0.000 1.077 425 L CA 2.422 57.192 54.840 -0.115 0.000 0.747 425 L CB -0.599 41.382 42.059 -0.130 0.000 0.896 425 L HN 0.415 nan 8.230 nan 0.000 0.432 426 R N -0.667 119.779 120.500 -0.091 0.000 2.083 426 R HA -0.165 4.173 4.340 -0.002 0.000 0.237 426 R C 2.562 178.819 176.300 -0.072 0.000 1.137 426 R CA 2.064 58.115 56.100 -0.082 0.000 0.951 426 R CB -1.161 29.101 30.300 -0.063 0.000 0.851 426 R HN 0.492 nan 8.270 nan 0.000 0.434 427 S N -0.649 115.016 115.700 -0.059 0.000 2.356 427 S HA -0.038 4.431 4.470 -0.002 0.000 0.223 427 S C 1.953 176.530 174.600 -0.038 0.000 1.032 427 S CA 1.415 59.589 58.200 -0.044 0.000 1.005 427 S CB -0.263 62.915 63.200 -0.037 0.000 0.867 427 S HN 0.401 nan 8.310 nan 0.000 0.449 428 I N 1.128 121.669 120.570 -0.048 0.000 2.315 428 I HA -0.066 4.102 4.170 -0.002 0.000 0.248 428 I C 2.611 178.703 176.117 -0.041 0.000 1.117 428 I CA 1.056 62.335 61.300 -0.035 0.000 1.404 428 I CB -0.665 37.302 38.000 -0.055 0.000 1.071 428 I HN 0.443 nan 8.210 nan 0.000 0.419 429 G N 0.817 109.565 108.800 -0.088 0.000 2.422 429 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 429 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 429 G C 1.700 176.541 174.900 -0.099 0.000 1.146 429 G CA 0.482 45.505 45.100 -0.129 0.000 0.769 429 G HN 0.264 nan 8.290 nan 0.000 0.547 430 L N -0.157 121.027 121.223 -0.066 0.000 2.056 430 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 430 L C 2.758 179.627 176.870 -0.001 0.000 1.078 430 L CA 1.403 56.222 54.840 -0.035 0.000 0.749 430 L CB -0.198 41.841 42.059 -0.033 0.000 0.901 430 L HN 0.165 nan 8.230 nan 0.000 0.433 431 K N -0.282 120.128 120.400 0.016 0.000 2.103 431 K HA -0.098 4.220 4.320 -0.002 0.000 0.204 431 K C 2.073 178.770 176.600 0.161 0.000 1.052 431 K CA 1.447 57.771 56.287 0.062 0.000 0.945 431 K CB -0.623 31.926 32.500 0.083 0.000 0.722 431 K HN 0.220 nan 8.250 nan 0.000 0.443 432 C N 0.361 119.738 119.300 0.129 0.000 2.425 432 C HA 0.003 4.462 4.460 -0.002 0.000 0.277 432 C C 2.501 177.560 174.990 0.114 0.000 1.280 432 C CA 0.499 59.608 59.018 0.153 0.000 1.744 432 C CB -0.878 26.923 27.740 0.102 0.000 1.989 432 C HN 0.508 nan 8.230 nan 0.000 0.491 433 L N 0.518 121.772 121.223 0.051 0.000 2.056 433 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 433 L C 2.719 179.687 176.870 0.162 0.000 1.078 433 L CA 1.698 56.577 54.840 0.066 0.000 0.749 433 L CB -0.719 41.376 42.059 0.060 0.000 0.901 433 L HN 0.480 nan 8.230 nan 0.000 0.433 434 E N -0.839 119.431 120.200 0.116 0.000 2.070 434 E HA -0.287 4.062 4.350 -0.002 0.000 0.197 434 E C 2.088 178.642 176.600 -0.077 0.000 1.004 434 E CA 1.389 57.818 56.400 0.048 0.000 0.805 434 E CB -0.007 29.642 29.700 -0.086 0.000 0.744 434 E HN 0.541 nan 8.360 nan 0.000 0.451 435 H N -0.138 118.845 119.070 -0.145 0.000 2.353 435 H HA -0.143 4.411 4.556 -0.002 0.000 0.300 435 H C 2.333 177.112 175.328 -0.915 0.000 1.090 435 H CA 1.428 57.189 56.048 -0.479 0.000 1.327 435 H CB -0.218 29.321 29.762 -0.373 0.000 1.383 435 H HN 0.227 nan 8.280 nan 0.000 0.508 436 L N 0.532 121.563 121.223 -0.320 0.000 2.012 436 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 436 L C 2.204 178.995 176.870 -0.132 0.000 1.073 436 L CA 1.440 56.185 54.840 -0.159 0.000 0.748 436 L CB -1.083 40.974 42.059 -0.002 0.000 0.891 436 L HN 0.027 nan 8.230 nan 0.000 0.431 437 F N -1.597 118.342 119.950 -0.017 0.000 2.161 437 F HA -0.277 4.248 4.527 -0.003 0.000 0.300 437 F C 2.268 178.083 175.800 0.026 0.000 1.089 437 F CA 1.803 59.817 58.000 0.023 0.000 1.282 437 F CB -0.518 38.498 39.000 0.027 0.000 1.010 437 F HN 0.174 nan 8.300 nan 0.000 0.485 438 F N 0.062 120.002 119.950 -0.016 0.000 2.146 438 F HA -0.190 4.336 4.527 -0.003 0.000 0.298 438 F C 2.010 177.850 175.800 0.067 0.000 1.096 438 F CA 1.336 59.312 58.000 -0.041 0.000 1.275 438 F CB -0.828 38.087 39.000 -0.142 0.000 1.008 438 F HN -0.083 nan 8.300 nan 0.000 0.480 439 F N 0.379 120.385 119.950 0.092 0.000 2.171 439 F HA -0.219 4.307 4.527 -0.002 0.000 0.300 439 F C 2.569 178.321 175.800 -0.080 0.000 1.090 439 F CA 1.231 59.217 58.000 -0.024 0.000 1.293 439 F CB -0.594 38.440 39.000 0.057 0.000 1.013 439 F HN -0.081 nan 8.300 nan 0.000 0.486 440 K N 0.933 121.413 120.400 0.134 0.000 2.025 440 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 440 K C 2.114 178.727 176.600 0.023 0.000 1.049 440 K CA 1.098 57.430 56.287 0.075 0.000 0.933 440 K CB -0.345 32.205 32.500 0.083 0.000 0.714 440 K HN 0.173 nan 8.250 nan 0.000 0.438 441 L N 1.637 122.854 121.223 -0.011 0.000 2.012 441 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 441 L C 2.067 178.848 176.870 -0.149 0.000 1.073 441 L CA 1.567 56.367 54.840 -0.067 0.000 0.748 441 L CB -0.365 41.650 42.059 -0.073 0.000 0.891 441 L HN 0.239 nan 8.230 nan 0.000 0.431 442 I N -0.010 120.387 120.570 -0.289 0.000 2.315 442 I HA -0.057 4.112 4.170 -0.002 0.000 0.248 442 I C 1.993 178.047 176.117 -0.104 0.000 1.117 442 I CA 1.368 62.520 61.300 -0.247 0.000 1.404 442 I CB -1.891 35.898 38.000 -0.353 0.000 1.071 442 I HN 0.546 nan 8.210 nan 0.000 0.419 443 G N 1.080 109.842 108.800 -0.063 0.000 2.143 443 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.248 443 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.248 443 G C 0.386 175.273 174.900 -0.022 0.000 0.991 443 G CA 0.539 45.624 45.100 -0.025 0.000 0.689 443 G HN 0.358 nan 8.290 nan 0.000 0.522 444 D N 0.120 120.503 120.400 -0.028 0.000 2.398 444 D HA 0.175 4.814 4.640 -0.002 0.000 0.210 444 D C 0.677 176.955 176.300 -0.037 0.000 1.094 444 D CA 0.720 54.703 54.000 -0.028 0.000 0.839 444 D CB 0.570 41.353 40.800 -0.028 0.000 0.963 444 D HN 0.352 nan 8.370 nan 0.000 0.506 445 T N 2.131 116.665 114.554 -0.034 0.000 2.786 445 T HA 0.394 4.743 4.350 -0.002 0.000 0.283 445 T C -2.570 172.115 174.700 -0.024 0.000 0.992 445 T CA -1.463 60.604 62.100 -0.055 0.000 0.954 445 T CB 2.249 71.057 68.868 -0.100 0.000 0.934 445 T HN -0.196 nan 8.240 nan 0.000 0.440 446 P HA 0.289 nan 4.420 nan 0.000 0.267 446 P C -0.826 176.472 177.300 -0.003 0.000 1.209 446 P CA -0.058 63.034 63.100 -0.013 0.000 0.763 446 P CB 0.226 31.916 31.700 -0.017 0.000 0.816 447 I N 2.751 123.327 120.570 0.010 0.000 2.439 447 I HA 0.240 4.408 4.170 -0.002 0.000 0.283 447 I C 0.444 176.572 176.117 0.018 0.000 1.023 447 I CA -0.714 60.595 61.300 0.015 0.000 1.100 447 I CB 1.592 39.604 38.000 0.020 0.000 1.238 447 I HN 0.233 nan 8.210 nan 0.000 0.445 448 D N 2.958 123.375 120.400 0.028 0.000 2.398 448 D HA 0.094 4.733 4.640 -0.002 0.000 0.247 448 D C 1.424 177.762 176.300 0.065 0.000 1.227 448 D CA 0.111 54.143 54.000 0.053 0.000 0.980 448 D CB 1.517 42.365 40.800 0.081 0.000 1.106 448 D HN 0.658 nan 8.370 nan 0.000 0.493 449 T N -1.506 113.106 114.554 0.097 0.000 2.821 449 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 449 T C 2.129 176.895 174.700 0.109 0.000 1.046 449 T CA 0.811 62.961 62.100 0.084 0.000 1.139 449 T CB -0.568 68.347 68.868 0.078 0.000 0.871 449 T HN 0.483 nan 8.240 nan 0.000 0.454 450 F N 0.481 120.381 119.950 -0.083 0.000 2.163 450 F HA 0.094 4.618 4.527 -0.004 0.000 0.297 450 F C 2.175 177.781 175.800 -0.322 0.000 1.094 450 F CA 0.122 57.962 58.000 -0.267 0.000 1.290 450 F CB 0.002 38.671 39.000 -0.551 0.000 1.017 450 F HN 0.125 nan 8.300 nan 0.000 0.483 451 L N 0.616 121.758 121.223 -0.135 0.000 2.012 451 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 451 L C 2.359 179.107 176.870 -0.204 0.000 1.073 451 L CA 1.767 56.423 54.840 -0.306 0.000 0.748 451 L CB -0.858 41.092 42.059 -0.180 0.000 0.891 451 L HN 0.220 nan 8.230 nan 0.000 0.431 452 M N -0.200 119.355 119.600 -0.075 0.000 2.106 452 M HA -0.264 4.215 4.480 -0.002 0.000 0.259 452 M C 2.244 178.529 176.300 -0.025 0.000 1.068 452 M CA 2.070 57.348 55.300 -0.037 0.000 1.100 452 M CB -0.591 32.011 32.600 0.003 0.000 1.351 452 M HN 0.472 nan 8.290 nan 0.000 0.404 453 E N -0.834 119.364 120.200 -0.003 0.000 2.085 453 E HA -0.233 4.115 4.350 -0.002 0.000 0.194 453 E C 1.801 178.395 176.600 -0.009 0.000 0.994 453 E CA 1.547 57.961 56.400 0.022 0.000 0.801 453 E CB -0.015 29.729 29.700 0.072 0.000 0.743 453 E HN 0.412 nan 8.360 nan 0.000 0.453 454 M N 0.280 119.796 119.600 -0.140 0.000 2.279 454 M HA -0.108 4.370 4.480 -0.002 0.000 0.264 454 M C 2.136 178.446 176.300 0.017 0.000 1.062 454 M CA 1.091 56.264 55.300 -0.211 0.000 1.099 454 M CB -0.556 31.529 32.600 -0.859 0.000 1.394 454 M HN 0.249 nan 8.290 nan 0.000 0.426 455 L N 0.101 121.312 121.223 -0.020 0.000 2.492 455 L HA -0.031 4.308 4.340 -0.002 0.000 0.223 455 L C 1.163 178.164 176.870 0.218 0.000 1.132 455 L CA -0.105 54.759 54.840 0.040 0.000 0.850 455 L CB -0.502 41.462 42.059 -0.158 0.000 0.966 455 L HN 0.370 nan 8.230 nan 0.000 0.454 456 E N 1.395 121.679 120.200 0.141 0.000 2.398 456 E HA 0.316 4.664 4.350 -0.002 0.000 0.263 456 E C -0.158 176.535 176.600 0.154 0.000 1.046 456 E CA -0.383 56.101 56.400 0.140 0.000 0.908 456 E CB 1.114 30.866 29.700 0.087 0.000 0.963 456 E HN 0.086 nan 8.360 nan 0.000 0.431 457 A N 4.171 127.067 122.820 0.126 0.000 2.401 457 A HA 0.318 4.637 4.320 -0.002 0.000 0.259 457 A C -1.374 176.258 177.584 0.081 0.000 1.103 457 A CA -1.153 50.944 52.037 0.101 0.000 0.789 457 A CB -0.440 18.600 19.000 0.066 0.000 1.035 457 A HN 0.737 nan 8.150 nan 0.000 0.491 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.139 63.100 0.065 0.000 0.800 458 P CB 0.000 31.740 31.700 0.066 0.000 0.726