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 2on5_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFA GRGLAEPIRQ IFALAGQKYE DVRYTFQEWP KHKDEMPFGQ DATA SEQUENCE IPVLEEDGKQ LAQSFAIARY LSRKFGFAGK TPFEEALVDS VADQYKDYIN DATA SEQUENCE EIRPYLRVVA GVDQGDPEKL FKELLLPARE KFFGFMKKFL EKSKSGYLVG DATA SEQUENCE DSVTYADLCL AEHTSGIAAK FPSIYDGFPE IKAHAEKVRS IPALKKWIET DATA SEQUENCE RPETKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.319 55.300 0.033 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 V N 2.114 122.035 119.914 0.012 0.000 2.694 2 V HA 0.079 4.199 4.120 -0.000 0.000 0.306 2 V C -0.906 175.124 176.094 -0.108 0.000 1.054 2 V CA 1.092 63.342 62.300 -0.082 0.000 1.161 2 V CB 0.305 32.053 31.823 -0.126 0.000 0.916 2 V HN 0.926 nan 8.190 nan 0.000 0.490 3 H N 5.741 124.640 119.070 -0.285 0.000 2.539 3 H HA 0.537 5.092 4.556 -0.001 0.000 0.332 3 H C -1.354 173.780 175.328 -0.323 0.000 1.031 3 H CA -0.473 55.448 56.048 -0.211 0.000 1.206 3 H CB 0.934 30.636 29.762 -0.100 0.000 1.446 3 H HN 0.676 nan 8.280 nan 0.000 0.496 4 Y N 3.581 123.602 120.300 -0.465 0.000 2.360 4 Y HA 0.304 4.854 4.550 0.000 0.000 0.337 4 Y C 0.192 175.785 175.900 -0.511 0.000 1.039 4 Y CA -0.783 57.129 58.100 -0.313 0.000 1.109 4 Y CB 1.517 39.921 38.460 -0.092 0.000 1.201 4 Y HN 0.496 nan 8.280 nan 0.000 0.458 5 K N 3.421 123.784 120.400 -0.060 0.000 2.324 5 K HA 0.640 4.960 4.320 -0.000 0.000 0.253 5 K C -2.131 174.527 176.600 0.097 0.000 0.932 5 K CA -0.910 55.378 56.287 0.002 0.000 0.799 5 K CB 1.447 33.981 32.500 0.056 0.000 1.154 5 K HN 0.642 nan 8.250 nan 0.000 0.425 6 L N 2.956 124.252 121.223 0.121 0.000 2.333 6 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 6 L C -1.325 175.563 176.870 0.031 0.000 1.004 6 L CA 0.173 55.078 54.840 0.108 0.000 0.820 6 L CB 2.104 44.260 42.059 0.161 0.000 1.247 6 L HN 0.661 nan 8.230 nan 0.000 0.416 7 T N 5.000 119.537 114.554 -0.028 0.000 2.786 7 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 7 T C -1.431 173.197 174.700 -0.119 0.000 0.992 7 T CA -0.147 61.847 62.100 -0.176 0.000 0.954 7 T CB 0.872 69.595 68.868 -0.242 0.000 0.934 7 T HN 0.527 nan 8.240 nan 0.000 0.440 8 Y N 2.035 122.111 120.300 -0.372 0.000 2.900 8 Y HA 0.649 5.198 4.550 -0.001 0.000 0.318 8 Y C -1.422 174.243 175.900 -0.392 0.000 1.457 8 Y CA -2.135 55.735 58.100 -0.383 0.000 1.082 8 Y CB 0.753 39.131 38.460 -0.137 0.000 1.419 8 Y HN 0.518 nan 8.280 nan 0.000 0.459 9 F N 1.457 120.986 119.950 -0.702 0.000 2.435 9 F HA 0.490 5.018 4.527 0.001 0.000 0.316 9 F C 0.873 176.579 175.800 -0.156 0.000 1.220 9 F CA -0.110 57.669 58.000 -0.368 0.000 1.241 9 F CB 0.186 38.990 39.000 -0.327 0.000 1.234 9 F HN 0.494 nan 8.300 nan 0.000 0.569 10 A N 1.287 124.157 122.820 0.085 0.000 3.030 10 A HA 0.539 4.859 4.320 -0.000 0.000 0.273 10 A C 0.450 177.886 177.584 -0.246 0.000 1.841 10 A CA 0.747 52.758 52.037 -0.042 0.000 1.479 10 A CB -1.544 17.418 19.000 -0.064 0.000 1.048 10 A HN 0.947 nan 8.150 nan 0.000 0.612 11 G N -0.210 108.440 108.800 -0.250 0.000 2.506 11 G HA2 0.407 4.367 3.960 -0.000 0.000 0.292 11 G HA3 0.407 4.367 3.960 -0.000 0.000 0.292 11 G C 0.185 175.007 174.900 -0.130 0.000 1.425 11 G CA -0.721 43.964 45.100 -0.692 0.000 0.788 11 G HN 0.340 nan 8.290 nan 0.000 0.490 12 R N -0.362 120.061 120.500 -0.130 0.000 2.054 12 R HA 0.319 4.659 4.340 -0.000 0.000 0.223 12 R C 2.218 178.671 176.300 0.254 0.000 1.176 12 R CA 1.484 57.651 56.100 0.111 0.000 0.934 12 R CB -0.881 29.478 30.300 0.099 0.000 0.828 12 R HN 1.274 nan 8.270 nan 0.000 0.441 13 G N 1.067 110.109 108.800 0.402 0.000 2.661 13 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.327 13 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.327 13 G C 0.756 175.762 174.900 0.177 0.000 1.320 13 G CA 0.740 46.150 45.100 0.517 0.000 0.997 13 G HN 0.300 nan 8.290 nan 0.000 0.543 14 L N 0.895 122.110 121.223 -0.014 0.000 2.291 14 L HA 0.183 4.523 4.340 -0.000 0.000 0.214 14 L C 3.270 179.873 176.870 -0.445 0.000 1.120 14 L CA 1.364 56.080 54.840 -0.207 0.000 0.799 14 L CB -0.582 41.407 42.059 -0.116 0.000 0.925 14 L HN 0.661 nan 8.230 nan 0.000 0.446 15 A N -0.272 122.092 122.820 -0.761 0.000 2.021 15 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 15 A C 2.149 179.599 177.584 -0.224 0.000 1.163 15 A CA 0.911 52.629 52.037 -0.533 0.000 0.676 15 A CB -0.140 18.502 19.000 -0.597 0.000 0.818 15 A HN 0.289 nan 8.150 nan 0.000 0.453 16 E N 0.776 120.914 120.200 -0.104 0.000 2.058 16 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 16 E C -0.750 175.832 176.600 -0.030 0.000 0.997 16 E CA 2.023 58.441 56.400 0.031 0.000 0.801 16 E CB -1.112 28.663 29.700 0.126 0.000 0.746 16 E HN 0.405 nan 8.360 nan 0.000 0.450 17 P HA -0.133 nan 4.420 nan 0.000 0.217 17 P C 1.158 178.325 177.300 -0.222 0.000 1.148 17 P CA 1.354 64.380 63.100 -0.123 0.000 0.828 17 P CB -0.046 31.580 31.700 -0.123 0.000 0.783 18 I N -0.930 119.482 120.570 -0.264 0.000 2.226 18 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 18 I C 2.502 178.371 176.117 -0.414 0.000 1.100 18 I CA 1.435 62.516 61.300 -0.364 0.000 1.374 18 I CB -0.473 37.337 38.000 -0.317 0.000 1.057 18 I HN -0.143 nan 8.210 nan 0.000 0.413 19 R N 0.483 120.803 120.500 -0.300 0.000 2.105 19 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 19 R C 2.233 178.172 176.300 -0.601 0.000 1.135 19 R CA 1.369 57.227 56.100 -0.403 0.000 0.967 19 R CB -0.375 29.810 30.300 -0.192 0.000 0.861 19 R HN 0.543 nan 8.270 nan 0.000 0.442 20 Q N 0.247 119.779 119.800 -0.447 0.000 2.187 20 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 20 Q C 2.172 177.904 176.000 -0.448 0.000 0.957 20 Q CA 0.852 56.399 55.803 -0.425 0.000 0.857 20 Q CB 0.015 28.636 28.738 -0.194 0.000 0.929 20 Q HN 0.368 nan 8.270 nan 0.000 0.453 21 I N 0.131 120.419 120.570 -0.469 0.000 2.163 21 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 21 I C 1.800 177.604 176.117 -0.522 0.000 1.085 21 I CA 1.314 62.297 61.300 -0.528 0.000 1.347 21 I CB -0.326 37.391 38.000 -0.470 0.000 1.044 21 I HN 0.113 nan 8.210 nan 0.000 0.408 22 F N 1.085 120.726 119.950 -0.515 0.000 2.126 22 F HA -0.255 4.271 4.527 -0.001 0.000 0.299 22 F C 2.609 178.149 175.800 -0.434 0.000 1.096 22 F CA 1.442 59.116 58.000 -0.543 0.000 1.255 22 F CB -1.091 37.453 39.000 -0.760 0.000 0.997 22 F HN 0.026 nan 8.300 nan 0.000 0.479 23 A N 0.102 122.753 122.820 -0.281 0.000 1.877 23 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 23 A C 2.276 179.742 177.584 -0.196 0.000 1.186 23 A CA 1.526 53.418 52.037 -0.241 0.000 0.620 23 A CB -1.159 17.634 19.000 -0.344 0.000 0.822 23 A HN 0.373 nan 8.150 nan 0.000 0.443 24 L N -0.851 120.191 121.223 -0.301 0.000 2.131 24 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 24 L C 2.888 179.686 176.870 -0.119 0.000 1.092 24 L CA 0.995 55.657 54.840 -0.296 0.000 0.759 24 L CB -0.386 41.233 42.059 -0.735 0.000 0.903 24 L HN 0.448 nan 8.230 nan 0.000 0.435 25 A N -0.483 122.220 122.820 -0.194 0.000 2.123 25 A HA 0.208 4.528 4.320 -0.000 0.000 0.214 25 A C 1.775 179.220 177.584 -0.232 0.000 1.152 25 A CA 0.757 52.641 52.037 -0.255 0.000 0.728 25 A CB -0.467 17.953 19.000 -0.967 0.000 0.814 25 A HN 0.486 nan 8.150 nan 0.000 0.464 26 G N -0.766 107.938 108.800 -0.160 0.000 2.221 26 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.265 26 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.265 26 G C 0.019 174.863 174.900 -0.094 0.000 1.041 26 G CA 0.595 45.642 45.100 -0.089 0.000 0.807 26 G HN 0.830 nan 8.290 nan 0.000 0.502 27 Q N 0.272 119.993 119.800 -0.132 0.000 2.303 27 Q HA 0.552 4.892 4.340 -0.000 0.000 0.257 27 Q C 0.472 176.492 176.000 0.034 0.000 0.941 27 Q CA -0.690 55.084 55.803 -0.048 0.000 0.931 27 Q CB 0.716 29.392 28.738 -0.103 0.000 1.215 27 Q HN 0.406 nan 8.270 nan 0.000 0.437 28 K N 3.885 124.305 120.400 0.033 0.000 2.401 28 K HA 0.192 4.512 4.320 -0.000 0.000 0.278 28 K C -1.138 175.428 176.600 -0.057 0.000 1.018 28 K CA -0.029 56.249 56.287 -0.014 0.000 0.981 28 K CB 0.248 32.748 32.500 0.000 0.000 0.933 28 K HN 0.746 nan 8.250 nan 0.000 0.477 29 Y N -0.662 119.397 120.300 -0.401 0.000 2.609 29 Y HA 0.286 4.835 4.550 -0.001 0.000 0.336 29 Y C -1.369 174.334 175.900 -0.328 0.000 1.129 29 Y CA -1.255 56.522 58.100 -0.538 0.000 1.040 29 Y CB 1.092 38.811 38.460 -1.235 0.000 1.310 29 Y HN 0.570 nan 8.280 nan 0.000 0.460 30 E N 2.051 122.081 120.200 -0.283 0.000 2.089 30 E HA 0.119 4.469 4.350 -0.000 0.000 0.284 30 E C -1.451 175.060 176.600 -0.148 0.000 1.023 30 E CA -0.513 55.768 56.400 -0.198 0.000 0.819 30 E CB 0.560 30.262 29.700 0.004 0.000 1.076 30 E HN 0.658 nan 8.360 nan 0.000 0.396 31 D N 4.199 124.441 120.400 -0.264 0.000 2.396 31 D HA 0.181 4.821 4.640 -0.000 0.000 0.225 31 D C -1.182 175.097 176.300 -0.036 0.000 1.121 31 D CA -0.406 53.548 54.000 -0.076 0.000 0.853 31 D CB 0.936 41.655 40.800 -0.134 0.000 1.043 31 D HN 0.089 nan 8.370 nan 0.000 0.500 32 V N 5.358 125.249 119.914 -0.037 0.000 2.398 32 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 32 V C 0.249 176.246 176.094 -0.162 0.000 1.026 32 V CA -0.669 61.562 62.300 -0.115 0.000 0.868 32 V CB 1.505 33.210 31.823 -0.196 0.000 0.982 32 V HN 0.406 nan 8.190 nan 0.000 0.443 33 R N 4.201 124.640 120.500 -0.101 0.000 2.435 33 R HA 0.470 4.810 4.340 -0.000 0.000 0.308 33 R C -1.280 175.060 176.300 0.066 0.000 0.975 33 R CA -0.437 55.638 56.100 -0.043 0.000 0.867 33 R CB 1.596 31.911 30.300 0.025 0.000 1.171 33 R HN 0.679 nan 8.270 nan 0.000 0.470 34 Y N 1.411 121.741 120.300 0.050 0.000 2.299 34 Y HA 0.133 4.682 4.550 -0.002 0.000 0.326 34 Y C 1.497 177.515 175.900 0.196 0.000 1.164 34 Y CA -0.768 57.417 58.100 0.141 0.000 1.234 34 Y CB 1.514 40.094 38.460 0.200 0.000 1.219 34 Y HN 0.505 nan 8.280 nan 0.000 0.497 35 T N -1.165 113.585 114.554 0.328 0.000 2.860 35 T HA 0.115 4.465 4.350 -0.000 0.000 0.299 35 T C 0.859 175.752 174.700 0.322 0.000 1.045 35 T CA -0.474 61.718 62.100 0.153 0.000 1.071 35 T CB 0.456 69.391 68.868 0.111 0.000 0.985 35 T HN 0.591 nan 8.240 nan 0.000 0.537 36 F N 0.552 120.626 119.950 0.207 0.000 2.202 36 F HA -0.158 4.369 4.527 -0.001 0.000 0.301 36 F C 2.858 178.795 175.800 0.227 0.000 1.082 36 F CA 0.757 58.859 58.000 0.170 0.000 1.313 36 F CB -0.429 38.553 39.000 -0.030 0.000 1.024 36 F HN 0.539 nan 8.300 nan 0.000 0.495 37 Q N 0.460 120.452 119.800 0.321 0.000 2.119 37 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 37 Q C 1.981 178.084 176.000 0.172 0.000 0.972 37 Q CA 1.771 57.695 55.803 0.202 0.000 0.847 37 Q CB -0.354 28.463 28.738 0.131 0.000 0.903 37 Q HN 0.606 nan 8.270 nan 0.000 0.433 38 E N -0.451 119.866 120.200 0.196 0.000 2.442 38 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 38 E C 1.552 178.213 176.600 0.102 0.000 1.030 38 E CA 0.001 56.465 56.400 0.108 0.000 0.869 38 E CB -0.434 29.324 29.700 0.096 0.000 0.857 38 E HN 0.579 nan 8.360 nan 0.000 0.505 39 W N 2.705 124.058 121.300 0.088 0.000 2.355 39 W HA -0.038 4.622 4.660 -0.001 0.000 0.309 39 W C -1.187 175.381 176.519 0.082 0.000 1.206 39 W CA 1.076 58.492 57.345 0.118 0.000 1.284 39 W CB -1.142 28.629 29.460 0.519 0.000 1.145 39 W HN 0.078 nan 8.180 nan 0.000 0.502 40 P HA -0.245 nan 4.420 nan 0.000 0.217 40 P C 1.339 178.357 177.300 -0.469 0.000 1.148 40 P CA 3.037 65.824 63.100 -0.521 0.000 0.828 40 P CB -0.491 31.083 31.700 -0.211 0.000 0.783 41 K N -1.734 118.436 120.400 -0.385 0.000 2.439 41 K HA -0.117 4.202 4.320 -0.000 0.000 0.197 41 K C 1.254 177.547 176.600 -0.513 0.000 1.041 41 K CA 1.171 57.211 56.287 -0.413 0.000 0.970 41 K CB -0.599 31.654 32.500 -0.412 0.000 0.773 41 K HN 0.285 nan 8.250 nan 0.000 0.479 42 H N 0.558 119.409 119.070 -0.365 0.000 2.586 42 H HA 0.153 4.709 4.556 -0.001 0.000 0.273 42 H C 1.365 176.491 175.328 -0.337 0.000 0.997 42 H CA 0.122 56.023 56.048 -0.245 0.000 1.177 42 H CB 0.660 30.357 29.762 -0.108 0.000 1.471 42 H HN 0.260 nan 8.280 nan 0.000 0.538 43 K N 1.072 121.111 120.400 -0.602 0.000 2.026 43 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 43 K C 0.968 177.466 176.600 -0.171 0.000 1.048 43 K CA 1.550 57.432 56.287 -0.676 0.000 0.929 43 K CB 0.261 32.335 32.500 -0.710 0.000 0.713 43 K HN 0.050 nan 8.250 nan 0.000 0.439 44 D N 0.797 121.112 120.400 -0.141 0.000 2.350 44 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 44 D C 1.136 177.432 176.300 -0.006 0.000 0.968 44 D CA 0.884 54.852 54.000 -0.054 0.000 0.894 44 D CB 0.051 40.812 40.800 -0.063 0.000 0.909 44 D HN 0.398 nan 8.370 nan 0.000 0.520 45 E N -0.622 119.593 120.200 0.024 0.000 2.427 45 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 45 E C 0.374 177.017 176.600 0.072 0.000 1.028 45 E CA 0.345 56.785 56.400 0.066 0.000 0.864 45 E CB 0.228 30.009 29.700 0.134 0.000 0.813 45 E HN 0.149 nan 8.360 nan 0.000 0.514 46 M N -0.024 119.633 119.600 0.095 0.000 2.367 46 M HA 0.200 4.680 4.480 -0.000 0.000 0.339 46 M C -1.846 174.443 176.300 -0.017 0.000 1.177 46 M CA -2.945 52.415 55.300 0.100 0.000 1.068 46 M CB 0.263 33.019 32.600 0.260 0.000 1.602 46 M HN -0.274 nan 8.290 nan 0.000 0.457 47 P HA -0.118 nan 4.420 nan 0.000 0.215 47 P C 0.334 177.325 177.300 -0.515 0.000 1.157 47 P CA 1.783 64.597 63.100 -0.476 0.000 0.874 47 P CB 0.106 31.314 31.700 -0.821 0.000 0.790 48 F N -2.860 117.151 119.950 0.102 0.000 2.772 48 F HA 0.444 4.973 4.527 0.004 0.000 0.302 48 F C 1.389 177.275 175.800 0.143 0.000 1.136 48 F CA -0.219 57.843 58.000 0.103 0.000 1.322 48 F CB -0.152 38.905 39.000 0.095 0.000 0.967 48 F HN -0.081 nan 8.300 nan 0.000 0.513 49 G N 0.933 109.885 108.800 0.255 0.000 2.225 49 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 49 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 49 G C -0.085 175.106 174.900 0.484 0.000 1.024 49 G CA 0.205 45.468 45.100 0.273 0.000 0.784 49 G HN 0.458 nan 8.290 nan 0.000 0.507 50 Q N -1.271 118.831 119.800 0.502 0.000 2.565 50 Q HA 0.728 5.068 4.340 -0.000 0.000 0.294 50 Q C -0.065 176.084 176.000 0.249 0.000 1.005 50 Q CA -0.884 55.190 55.803 0.452 0.000 0.771 50 Q CB 2.312 31.250 28.738 0.333 0.000 1.486 50 Q HN 0.621 nan 8.270 nan 0.000 0.422 51 I N -1.826 118.730 120.570 -0.022 0.000 2.892 51 I HA 0.703 4.873 4.170 -0.000 0.000 0.306 51 I C -2.612 173.603 176.117 0.163 0.000 1.078 51 I CA -2.588 58.683 61.300 -0.049 0.000 1.032 51 I CB 2.027 39.778 38.000 -0.417 0.000 1.229 51 I HN 0.361 nan 8.210 nan 0.000 0.435 52 P HA 0.314 nan 4.420 nan 0.000 0.277 52 P C -0.922 176.408 177.300 0.049 0.000 1.240 52 P CA -0.292 62.847 63.100 0.066 0.000 0.798 52 P CB 2.041 33.669 31.700 -0.119 0.000 0.979 53 V N 3.237 123.174 119.914 0.038 0.000 2.588 53 V HA 0.281 4.401 4.120 -0.000 0.000 0.304 53 V C 0.083 176.202 176.094 0.042 0.000 1.042 53 V CA -0.815 61.513 62.300 0.047 0.000 0.877 53 V CB 1.831 33.694 31.823 0.067 0.000 0.996 53 V HN 0.454 nan 8.190 nan 0.000 0.425 54 L N 4.121 125.372 121.223 0.047 0.000 2.325 54 L HA 0.611 4.951 4.340 -0.000 0.000 0.279 54 L C -0.052 176.870 176.870 0.087 0.000 1.054 54 L CA 0.437 55.331 54.840 0.089 0.000 0.804 54 L CB 1.357 43.479 42.059 0.105 0.000 1.200 54 L HN 0.698 nan 8.230 nan 0.000 0.436 55 E N 3.558 123.829 120.200 0.118 0.000 2.187 55 E HA 0.291 4.641 4.350 -0.000 0.000 0.268 55 E C -1.347 175.336 176.600 0.138 0.000 0.896 55 E CA -0.514 55.945 56.400 0.099 0.000 0.766 55 E CB 1.893 31.643 29.700 0.084 0.000 1.142 55 E HN 0.527 nan 8.360 nan 0.000 0.408 56 E N 3.479 123.738 120.200 0.097 0.000 2.155 56 E HA 0.089 4.439 4.350 -0.000 0.000 0.264 56 E C -0.993 175.584 176.600 -0.037 0.000 0.886 56 E CA -0.542 55.862 56.400 0.006 0.000 0.752 56 E CB 0.504 30.288 29.700 0.139 0.000 1.133 56 E HN 0.365 nan 8.360 nan 0.000 0.414 57 D N 4.068 124.428 120.400 -0.067 0.000 2.692 57 D HA -0.228 4.412 4.640 -0.000 0.000 0.233 57 D C 0.818 177.128 176.300 0.016 0.000 1.172 57 D CA 1.747 55.742 54.000 -0.008 0.000 0.636 57 D CB -1.263 39.520 40.800 -0.029 0.000 1.028 57 D HN 0.972 nan 8.370 nan 0.000 0.419 58 G N -0.940 107.886 108.800 0.044 0.000 2.253 58 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.251 58 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.251 58 G C 0.285 175.198 174.900 0.022 0.000 0.998 58 G CA 0.482 45.605 45.100 0.037 0.000 0.621 58 G HN 0.508 nan 8.290 nan 0.000 0.524 59 K N 1.434 121.839 120.400 0.009 0.000 2.297 59 K HA 0.442 4.762 4.320 -0.000 0.000 0.286 59 K C 0.338 176.931 176.600 -0.012 0.000 1.053 59 K CA -0.218 56.063 56.287 -0.010 0.000 0.940 59 K CB 0.958 33.442 32.500 -0.027 0.000 1.019 59 K HN 0.418 nan 8.250 nan 0.000 0.475 60 Q N 2.087 121.874 119.800 -0.022 0.000 2.288 60 Q HA 0.302 4.642 4.340 -0.000 0.000 0.254 60 Q C -0.878 175.088 176.000 -0.057 0.000 0.932 60 Q CA -0.574 55.215 55.803 -0.024 0.000 0.902 60 Q CB 1.000 29.721 28.738 -0.028 0.000 1.203 60 Q HN 0.320 nan 8.270 nan 0.000 0.415 61 L N 1.878 123.074 121.223 -0.045 0.000 2.404 61 L HA 0.658 4.998 4.340 -0.000 0.000 0.272 61 L C -1.189 175.679 176.870 -0.004 0.000 0.980 61 L CA -0.220 54.585 54.840 -0.057 0.000 0.836 61 L CB 1.364 43.349 42.059 -0.123 0.000 1.238 61 L HN 0.706 nan 8.230 nan 0.000 0.408 62 A N 3.440 126.276 122.820 0.026 0.000 2.246 62 A HA 0.801 5.121 4.320 -0.000 0.000 0.291 62 A C -0.684 177.012 177.584 0.187 0.000 1.103 62 A CA -0.177 51.932 52.037 0.120 0.000 0.844 62 A CB 0.453 19.545 19.000 0.152 0.000 1.136 62 A HN 0.771 nan 8.150 nan 0.000 0.500 63 Q N -0.788 119.141 119.800 0.215 0.000 2.698 63 Q HA -0.134 4.206 4.340 -0.000 0.000 0.196 63 Q C 1.025 177.089 176.000 0.107 0.000 1.408 63 Q CA 0.730 56.644 55.803 0.185 0.000 0.519 63 Q CB -1.734 27.123 28.738 0.198 0.000 0.672 63 Q HN 1.470 nan 8.270 nan 0.000 0.319 64 S N 1.352 117.092 115.700 0.067 0.000 2.372 64 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 64 S C 1.419 175.911 174.600 -0.182 0.000 1.044 64 S CA 2.036 60.168 58.200 -0.113 0.000 1.050 64 S CB -0.289 62.776 63.200 -0.225 0.000 0.901 64 S HN 0.483 nan 8.310 nan 0.000 0.447 65 F N 2.391 122.332 119.950 -0.015 0.000 2.293 65 F HA 0.328 4.854 4.527 -0.001 0.000 0.297 65 F C 2.865 178.596 175.800 -0.116 0.000 1.089 65 F CA 0.355 58.326 58.000 -0.047 0.000 1.377 65 F CB -0.937 38.089 39.000 0.043 0.000 1.051 65 F HN 0.317 nan 8.300 nan 0.000 0.511 66 A N 0.588 123.478 122.820 0.117 0.000 1.902 66 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 66 A C 2.210 179.785 177.584 -0.016 0.000 1.181 66 A CA 1.649 53.713 52.037 0.045 0.000 0.623 66 A CB -1.082 17.960 19.000 0.070 0.000 0.818 66 A HN 0.364 nan 8.150 nan 0.000 0.443 67 I N -0.188 120.357 120.570 -0.042 0.000 2.179 67 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 67 I C 2.999 179.010 176.117 -0.175 0.000 1.088 67 I CA 1.120 62.377 61.300 -0.072 0.000 1.357 67 I CB -0.398 37.546 38.000 -0.093 0.000 1.051 67 I HN 0.343 nan 8.210 nan 0.000 0.409 68 A N 0.735 123.381 122.820 -0.291 0.000 1.883 68 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 68 A C 2.462 179.695 177.584 -0.585 0.000 1.186 68 A CA 2.129 53.889 52.037 -0.462 0.000 0.624 68 A CB -0.745 17.924 19.000 -0.551 0.000 0.822 68 A HN 0.380 nan 8.150 nan 0.000 0.444 69 R N -2.153 117.994 120.500 -0.587 0.000 2.081 69 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 69 R C 2.113 178.286 176.300 -0.211 0.000 1.131 69 R CA 1.902 57.717 56.100 -0.476 0.000 0.960 69 R CB -0.526 29.623 30.300 -0.252 0.000 0.856 69 R HN 0.611 nan 8.270 nan 0.000 0.436 70 Y N 1.208 121.365 120.300 -0.239 0.000 2.128 70 Y HA -0.204 4.348 4.550 0.003 0.000 0.284 70 Y C 1.834 177.578 175.900 -0.260 0.000 1.154 70 Y CA 1.823 59.808 58.100 -0.192 0.000 1.149 70 Y CB -0.315 38.060 38.460 -0.141 0.000 0.976 70 Y HN 0.039 nan 8.280 nan 0.000 0.505 71 L N -1.146 119.851 121.223 -0.376 0.000 2.093 71 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 71 L C 2.537 179.186 176.870 -0.368 0.000 1.085 71 L CA 1.354 55.877 54.840 -0.527 0.000 0.755 71 L CB -0.734 41.027 42.059 -0.496 0.000 0.904 71 L HN 0.105 nan 8.230 nan 0.000 0.435 72 S N -0.315 115.253 115.700 -0.220 0.000 2.370 72 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 72 S C 2.074 176.613 174.600 -0.102 0.000 1.033 72 S CA 1.212 59.402 58.200 -0.017 0.000 1.011 72 S CB -0.187 63.046 63.200 0.055 0.000 0.852 72 S HN 0.355 nan 8.310 nan 0.000 0.457 73 R N 1.027 121.404 120.500 -0.205 0.000 2.075 73 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 73 R C 2.460 178.566 176.300 -0.324 0.000 1.126 73 R CA 1.174 57.145 56.100 -0.214 0.000 0.963 73 R CB -0.238 29.952 30.300 -0.184 0.000 0.858 73 R HN 0.308 nan 8.270 nan 0.000 0.435 74 K N 0.143 120.217 120.400 -0.545 0.000 2.097 74 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 74 K C 1.108 177.329 176.600 -0.631 0.000 1.049 74 K CA 1.453 57.303 56.287 -0.729 0.000 0.933 74 K CB 0.086 31.862 32.500 -1.205 0.000 0.717 74 K HN 0.145 nan 8.250 nan 0.000 0.442 75 F N -1.117 118.699 119.950 -0.223 0.000 2.678 75 F HA 0.254 4.782 4.527 0.000 0.000 0.305 75 F C 0.995 176.453 175.800 -0.570 0.000 1.090 75 F CA -0.023 57.842 58.000 -0.224 0.000 1.272 75 F CB 1.545 40.535 39.000 -0.016 0.000 1.060 75 F HN 0.221 nan 8.300 nan 0.000 0.576 76 G N 0.436 108.983 108.800 -0.421 0.000 2.140 76 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.211 76 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.211 76 G C -0.004 174.399 174.900 -0.827 0.000 1.013 76 G CA -0.254 44.486 45.100 -0.601 0.000 0.705 76 G HN 0.325 nan 8.290 nan 0.000 0.508 77 F N -0.241 119.703 119.950 -0.010 0.000 2.764 77 F HA 0.614 5.140 4.527 -0.001 0.000 0.310 77 F C 1.749 177.589 175.800 0.066 0.000 1.124 77 F CA 0.144 58.142 58.000 -0.004 0.000 1.252 77 F CB 0.447 39.442 39.000 -0.009 0.000 1.010 77 F HN 0.273 nan 8.300 nan 0.000 0.518 78 A N 0.006 122.904 122.820 0.130 0.000 2.220 78 A HA 0.629 4.949 4.320 -0.000 0.000 0.211 78 A C 1.233 178.868 177.584 0.085 0.000 1.176 78 A CA 0.584 52.735 52.037 0.190 0.000 0.834 78 A CB -0.344 18.723 19.000 0.110 0.000 0.868 78 A HN 0.508 nan 8.150 nan 0.000 0.488 79 G N -1.150 107.663 108.800 0.022 0.000 2.428 79 G HA2 0.002 3.962 3.960 -0.000 0.000 0.681 79 G HA3 0.002 3.962 3.960 -0.000 0.000 0.681 79 G C 0.076 174.970 174.900 -0.010 0.000 1.340 79 G CA 0.020 45.122 45.100 0.002 0.000 0.915 79 G HN 0.172 nan 8.290 nan 0.000 0.645 80 K N -0.958 119.441 120.400 -0.001 0.000 2.284 80 K HA 0.258 4.578 4.320 -0.000 0.000 0.198 80 K C 1.284 177.889 176.600 0.008 0.000 1.048 80 K CA 1.528 57.810 56.287 -0.008 0.000 0.987 80 K CB 0.098 32.596 32.500 -0.003 0.000 0.800 80 K HN 0.985 nan 8.250 nan 0.000 0.486 81 T N -3.371 111.203 114.554 0.033 0.000 2.906 81 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 81 T C -2.463 172.277 174.700 0.066 0.000 1.075 81 T CA -2.027 60.105 62.100 0.053 0.000 1.005 81 T CB 1.789 70.705 68.868 0.080 0.000 1.136 81 T HN -0.282 nan 8.240 nan 0.000 0.498 82 P HA -0.038 nan 4.420 nan 0.000 0.216 82 P C 1.121 178.479 177.300 0.096 0.000 1.153 82 P CA 0.794 63.938 63.100 0.072 0.000 0.858 82 P CB -0.090 31.657 31.700 0.078 0.000 0.789 83 F N 0.498 120.458 119.950 0.017 0.000 2.186 83 F HA -0.136 4.391 4.527 0.000 0.000 0.299 83 F C 2.337 178.156 175.800 0.031 0.000 1.090 83 F CA 1.486 59.500 58.000 0.023 0.000 1.307 83 F CB -0.401 38.611 39.000 0.019 0.000 1.019 83 F HN -0.082 nan 8.300 nan 0.000 0.489 84 E N 0.058 120.342 120.200 0.139 0.000 2.110 84 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 84 E C 2.053 178.644 176.600 -0.015 0.000 0.988 84 E CA 1.435 57.875 56.400 0.067 0.000 0.804 84 E CB -0.152 29.601 29.700 0.088 0.000 0.745 84 E HN 0.536 nan 8.360 nan 0.000 0.458 85 E N 0.016 120.209 120.200 -0.011 0.000 2.085 85 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 85 E C 2.019 178.590 176.600 -0.048 0.000 0.994 85 E CA 1.044 57.440 56.400 -0.007 0.000 0.801 85 E CB -0.149 29.559 29.700 0.014 0.000 0.743 85 E HN 0.358 nan 8.360 nan 0.000 0.453 86 A N 1.014 123.751 122.820 -0.139 0.000 1.898 86 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 86 A C 2.190 179.641 177.584 -0.221 0.000 1.181 86 A CA 0.938 52.849 52.037 -0.210 0.000 0.620 86 A CB -0.584 18.192 19.000 -0.373 0.000 0.819 86 A HN 0.122 nan 8.150 nan 0.000 0.442 87 L N -0.509 120.561 121.223 -0.254 0.000 2.042 87 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 87 L C 2.545 179.359 176.870 -0.094 0.000 1.076 87 L CA 1.180 55.953 54.840 -0.112 0.000 0.749 87 L CB -0.621 41.448 42.059 0.016 0.000 0.893 87 L HN 0.249 nan 8.230 nan 0.000 0.432 88 V N -0.173 119.676 119.914 -0.108 0.000 2.295 88 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 88 V C 2.137 178.111 176.094 -0.200 0.000 1.049 88 V CA 2.034 64.219 62.300 -0.191 0.000 1.024 88 V CB -0.585 31.112 31.823 -0.209 0.000 0.648 88 V HN 0.440 nan 8.190 nan 0.000 0.447 89 D N 0.493 120.853 120.400 -0.066 0.000 2.158 89 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 89 D C 2.427 178.703 176.300 -0.041 0.000 0.995 89 D CA 1.894 55.912 54.000 0.030 0.000 0.846 89 D CB -0.394 40.434 40.800 0.047 0.000 0.941 89 D HN 0.614 nan 8.370 nan 0.000 0.456 90 S N -0.059 115.586 115.700 -0.091 0.000 2.368 90 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 90 S C 2.213 176.729 174.600 -0.140 0.000 1.029 90 S CA 1.041 59.182 58.200 -0.099 0.000 0.988 90 S CB -0.637 62.519 63.200 -0.073 0.000 0.838 90 S HN 0.116 nan 8.310 nan 0.000 0.462 91 V N 2.670 122.446 119.914 -0.230 0.000 2.358 91 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 91 V C 3.200 179.270 176.094 -0.039 0.000 1.047 91 V CA 1.631 63.766 62.300 -0.274 0.000 1.035 91 V CB -1.551 30.001 31.823 -0.453 0.000 0.658 91 V HN 0.682 nan 8.190 nan 0.000 0.452 92 A N -0.261 122.544 122.820 -0.025 0.000 1.933 92 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 92 A C 1.984 179.600 177.584 0.052 0.000 1.175 92 A CA 2.035 54.176 52.037 0.173 0.000 0.628 92 A CB -0.549 18.647 19.000 0.327 0.000 0.814 92 A HN 0.528 nan 8.150 nan 0.000 0.444 93 D N -1.193 119.159 120.400 -0.080 0.000 2.149 93 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 93 D C 2.089 178.316 176.300 -0.120 0.000 0.972 93 D CA 1.445 55.333 54.000 -0.187 0.000 0.835 93 D CB -0.249 40.460 40.800 -0.152 0.000 0.966 93 D HN 0.499 nan 8.370 nan 0.000 0.476 94 Q N -0.395 119.388 119.800 -0.028 0.000 2.084 94 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 94 Q C 1.987 177.966 176.000 -0.035 0.000 0.978 94 Q CA 1.202 57.025 55.803 0.033 0.000 0.844 94 Q CB -0.564 28.262 28.738 0.146 0.000 0.898 94 Q HN 0.403 nan 8.270 nan 0.000 0.426 95 Y N 0.984 121.246 120.300 -0.063 0.000 2.128 95 Y HA -0.282 4.268 4.550 -0.001 0.000 0.284 95 Y C 2.120 177.923 175.900 -0.162 0.000 1.154 95 Y CA 2.389 60.355 58.100 -0.224 0.000 1.149 95 Y CB -0.274 38.277 38.460 0.152 0.000 0.976 95 Y HN 0.141 nan 8.280 nan 0.000 0.505 96 K N -0.068 120.208 120.400 -0.208 0.000 2.063 96 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 96 K C 1.646 178.064 176.600 -0.304 0.000 1.048 96 K CA 2.067 58.169 56.287 -0.308 0.000 0.928 96 K CB -0.297 31.893 32.500 -0.517 0.000 0.713 96 K HN 0.324 nan 8.250 nan 0.000 0.442 97 D N -0.278 119.972 120.400 -0.250 0.000 2.097 97 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 97 D C 1.712 177.879 176.300 -0.223 0.000 0.989 97 D CA 1.128 55.015 54.000 -0.189 0.000 0.827 97 D CB -0.457 40.276 40.800 -0.111 0.000 0.966 97 D HN 0.333 nan 8.370 nan 0.000 0.456 98 Y N 1.565 121.580 120.300 -0.475 0.000 2.128 98 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 98 Y C 2.072 177.677 175.900 -0.492 0.000 1.154 98 Y CA 1.298 59.061 58.100 -0.562 0.000 1.149 98 Y CB -0.322 37.485 38.460 -1.088 0.000 0.976 98 Y HN -0.130 nan 8.280 nan 0.000 0.505 99 I N 1.428 121.526 120.570 -0.788 0.000 2.208 99 I HA -0.365 3.805 4.170 -0.000 0.000 0.245 99 I C 2.464 178.337 176.117 -0.408 0.000 1.097 99 I CA 1.845 62.737 61.300 -0.680 0.000 1.363 99 I CB -1.631 36.035 38.000 -0.558 0.000 1.051 99 I HN 0.533 nan 8.210 nan 0.000 0.413 100 N N 0.948 119.463 118.700 -0.309 0.000 2.104 100 N HA -0.257 4.483 4.740 -0.000 0.000 0.190 100 N C 1.893 177.285 175.510 -0.196 0.000 1.024 100 N CA 1.431 54.363 53.050 -0.197 0.000 0.853 100 N CB 0.063 38.457 38.487 -0.156 0.000 1.008 100 N HN 0.452 nan 8.380 nan 0.000 0.424 101 E N 0.601 120.653 120.200 -0.247 0.000 2.077 101 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 101 E C 1.916 178.381 176.600 -0.224 0.000 0.989 101 E CA 1.341 57.614 56.400 -0.211 0.000 0.800 101 E CB -0.084 29.496 29.700 -0.200 0.000 0.746 101 E HN 0.648 nan 8.360 nan 0.000 0.452 102 I N -2.101 118.271 120.570 -0.330 0.000 3.875 102 I HA 0.177 4.347 4.170 -0.000 0.000 0.329 102 I C 2.055 178.120 176.117 -0.087 0.000 1.295 102 I CA -0.184 60.974 61.300 -0.236 0.000 1.129 102 I CB 0.062 37.840 38.000 -0.371 0.000 1.008 102 I HN -0.084 nan 8.210 nan 0.000 0.413 103 R N 2.324 122.756 120.500 -0.113 0.000 2.113 103 R HA -0.138 4.202 4.340 -0.000 0.000 0.244 103 R C -0.537 175.745 176.300 -0.029 0.000 1.142 103 R CA 2.460 58.522 56.100 -0.062 0.000 0.953 103 R CB -1.413 28.844 30.300 -0.072 0.000 0.860 103 R HN 0.304 nan 8.270 nan 0.000 0.438 104 P HA -0.192 nan 4.420 nan 0.000 0.216 104 P C 0.686 177.998 177.300 0.020 0.000 1.150 104 P CA 1.281 64.375 63.100 -0.011 0.000 0.843 104 P CB -0.240 31.456 31.700 -0.007 0.000 0.787 105 Y N 0.285 120.554 120.300 -0.052 0.000 2.163 105 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 105 Y C 2.033 177.941 175.900 0.013 0.000 1.136 105 Y CA 1.379 59.469 58.100 -0.017 0.000 1.147 105 Y CB -1.002 37.443 38.460 -0.025 0.000 0.987 105 Y HN -0.240 nan 8.280 nan 0.000 0.509 106 L N 0.122 121.306 121.223 -0.064 0.000 2.079 106 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 106 L C 2.597 179.362 176.870 -0.175 0.000 1.081 106 L CA 1.596 56.364 54.840 -0.121 0.000 0.752 106 L CB -0.521 41.569 42.059 0.052 0.000 0.896 106 L HN 0.184 nan 8.230 nan 0.000 0.433 107 R N -0.791 119.621 120.500 -0.147 0.000 2.148 107 R HA -0.081 4.259 4.340 -0.000 0.000 0.223 107 R C 2.226 178.423 176.300 -0.172 0.000 1.088 107 R CA 0.755 56.756 56.100 -0.165 0.000 0.985 107 R CB -0.167 30.054 30.300 -0.132 0.000 0.880 107 R HN 0.176 nan 8.270 nan 0.000 0.451 108 V N 0.665 120.476 119.914 -0.172 0.000 2.270 108 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 108 V C 2.371 178.375 176.094 -0.150 0.000 1.043 108 V CA 1.922 64.135 62.300 -0.145 0.000 1.014 108 V CB -0.419 31.332 31.823 -0.119 0.000 0.645 108 V HN 0.291 nan 8.190 nan 0.000 0.447 109 V N -0.684 119.085 119.914 -0.242 0.000 2.720 109 V HA -0.083 4.037 4.120 -0.000 0.000 0.256 109 V C 2.211 178.280 176.094 -0.041 0.000 1.082 109 V CA 1.942 64.155 62.300 -0.144 0.000 1.101 109 V CB -1.102 30.600 31.823 -0.202 0.000 0.693 109 V HN 0.387 nan 8.190 nan 0.000 0.479 110 A N -0.028 122.735 122.820 -0.095 0.000 2.132 110 A HA 0.475 4.795 4.320 -0.000 0.000 0.213 110 A C 2.135 179.681 177.584 -0.064 0.000 1.154 110 A CA 1.087 53.058 52.037 -0.110 0.000 0.753 110 A CB -0.514 18.228 19.000 -0.430 0.000 0.826 110 A HN 1.755 nan 8.150 nan 0.000 0.469 111 G N -1.899 106.859 108.800 -0.071 0.000 2.141 111 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.231 111 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.231 111 G C 0.866 175.695 174.900 -0.118 0.000 0.984 111 G CA 0.484 45.563 45.100 -0.035 0.000 0.660 111 G HN 0.546 nan 8.290 nan 0.000 0.525 112 V N 0.192 119.975 119.914 -0.219 0.000 2.273 112 V HA 0.130 4.250 4.120 -0.000 0.000 0.242 112 V C 1.276 177.255 176.094 -0.191 0.000 1.035 112 V CA 2.100 64.220 62.300 -0.300 0.000 1.013 112 V CB -0.199 31.404 31.823 -0.366 0.000 0.652 112 V HN 0.423 nan 8.190 nan 0.000 0.452 113 D N -0.534 119.779 120.400 -0.144 0.000 2.228 113 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 113 D C -0.281 175.975 176.300 -0.072 0.000 0.995 113 D CA -0.470 53.471 54.000 -0.099 0.000 0.903 113 D CB 0.839 41.589 40.800 -0.084 0.000 1.205 113 D HN 0.056 nan 8.370 nan 0.000 0.459 114 Q N 0.175 119.945 119.800 -0.050 0.000 2.260 114 Q HA 0.729 5.069 4.340 -0.000 0.000 0.242 114 Q C 0.493 176.480 176.000 -0.022 0.000 0.932 114 Q CA -0.572 55.212 55.803 -0.031 0.000 0.891 114 Q CB 1.676 30.401 28.738 -0.021 0.000 1.222 114 Q HN 0.706 nan 8.270 nan 0.000 0.453 115 G N 0.632 109.427 108.800 -0.008 0.000 2.327 115 G HA2 0.067 4.027 3.960 -0.000 0.000 0.291 115 G HA3 0.067 4.027 3.960 -0.000 0.000 0.291 115 G C -1.859 173.057 174.900 0.026 0.000 1.290 115 G CA -0.739 44.365 45.100 0.006 0.000 0.857 115 G HN 0.468 nan 8.290 nan 0.000 0.520 116 D N 0.846 121.273 120.400 0.045 0.000 2.454 116 D HA 0.482 5.122 4.640 -0.000 0.000 0.225 116 D C -1.029 175.341 176.300 0.116 0.000 1.081 116 D CA -2.134 51.910 54.000 0.074 0.000 0.864 116 D CB 1.986 42.826 40.800 0.067 0.000 1.040 116 D HN 0.020 nan 8.370 nan 0.000 0.517 117 P HA -0.086 nan 4.420 nan 0.000 0.221 117 P C 1.097 178.584 177.300 0.312 0.000 1.150 117 P CA 0.633 63.878 63.100 0.242 0.000 0.800 117 P CB 0.693 32.545 31.700 0.253 0.000 0.787 118 E N 0.257 120.621 120.200 0.273 0.000 2.107 118 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 118 E C 2.108 178.796 176.600 0.146 0.000 0.982 118 E CA 0.794 57.331 56.400 0.228 0.000 0.809 118 E CB 0.003 29.857 29.700 0.257 0.000 0.756 118 E HN 0.168 nan 8.360 nan 0.000 0.459 119 K N 0.571 121.044 120.400 0.123 0.000 2.025 119 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 119 K C 2.212 178.846 176.600 0.055 0.000 1.049 119 K CA 0.765 57.099 56.287 0.077 0.000 0.933 119 K CB -0.007 32.530 32.500 0.062 0.000 0.714 119 K HN 0.055 nan 8.250 nan 0.000 0.438 120 L N 0.201 121.482 121.223 0.097 0.000 2.093 120 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 120 L C 2.313 179.171 176.870 -0.021 0.000 1.085 120 L CA 0.964 55.859 54.840 0.091 0.000 0.755 120 L CB -0.445 41.739 42.059 0.208 0.000 0.904 120 L HN 0.199 nan 8.230 nan 0.000 0.435 121 F N 1.061 120.879 119.950 -0.219 0.000 2.065 121 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 121 F C 2.497 178.070 175.800 -0.378 0.000 1.112 121 F CA 1.808 59.449 58.000 -0.598 0.000 1.212 121 F CB -0.125 38.291 39.000 -0.974 0.000 0.975 121 F HN -0.122 nan 8.300 nan 0.000 0.476 122 K N -0.228 120.084 120.400 -0.147 0.000 2.057 122 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 122 K C 1.984 178.470 176.600 -0.189 0.000 1.050 122 K CA 1.814 58.007 56.287 -0.156 0.000 0.935 122 K CB -0.264 32.239 32.500 0.006 0.000 0.715 122 K HN 0.418 nan 8.250 nan 0.000 0.439 123 E N -0.027 120.092 120.200 -0.136 0.000 2.250 123 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 123 E C 1.522 178.040 176.600 -0.137 0.000 0.986 123 E CA 0.417 56.754 56.400 -0.105 0.000 0.849 123 E CB 0.344 30.012 29.700 -0.053 0.000 0.797 123 E HN 0.058 nan 8.360 nan 0.000 0.482 124 L N -0.518 120.593 121.223 -0.187 0.000 2.588 124 L HA 0.194 4.534 4.340 -0.000 0.000 0.194 124 L C 1.716 178.414 176.870 -0.286 0.000 1.070 124 L CA 0.563 55.292 54.840 -0.186 0.000 0.852 124 L CB -0.211 41.775 42.059 -0.121 0.000 1.199 124 L HN 0.034 nan 8.230 nan 0.000 0.486 125 L N -0.583 120.368 121.223 -0.452 0.000 1.994 125 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 125 L C 2.355 178.893 176.870 -0.554 0.000 1.071 125 L CA 1.691 56.187 54.840 -0.574 0.000 0.745 125 L CB -0.262 41.255 42.059 -0.904 0.000 0.892 125 L HN 0.296 nan 8.230 nan 0.000 0.431 126 L N -0.369 120.430 121.223 -0.707 0.000 1.989 126 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 126 L C -0.217 176.478 176.870 -0.292 0.000 1.071 126 L CA 1.547 56.075 54.840 -0.520 0.000 0.749 126 L CB -2.042 39.731 42.059 -0.477 0.000 0.890 126 L HN 0.279 nan 8.230 nan 0.000 0.431 127 P HA -0.156 nan 4.420 nan 0.000 0.217 127 P C 1.419 178.644 177.300 -0.125 0.000 1.150 127 P CA 1.759 64.774 63.100 -0.141 0.000 0.832 127 P CB -0.037 31.595 31.700 -0.113 0.000 0.787 128 A N 0.982 123.727 122.820 -0.125 0.000 1.877 128 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 128 A C 2.292 179.884 177.584 0.012 0.000 1.186 128 A CA 2.415 54.441 52.037 -0.018 0.000 0.620 128 A CB -1.102 17.878 19.000 -0.035 0.000 0.822 128 A HN 0.189 nan 8.150 nan 0.000 0.443 129 R N -0.243 120.167 120.500 -0.151 0.000 2.148 129 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 129 R C 1.588 177.434 176.300 -0.756 0.000 1.088 129 R CA 1.516 57.207 56.100 -0.682 0.000 0.985 129 R CB -0.581 29.063 30.300 -1.093 0.000 0.880 129 R HN 0.424 nan 8.270 nan 0.000 0.451 130 E N 1.529 121.515 120.200 -0.357 0.000 2.058 130 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 130 E C 1.588 178.091 176.600 -0.160 0.000 0.997 130 E CA 1.643 57.973 56.400 -0.118 0.000 0.801 130 E CB -0.035 29.663 29.700 -0.003 0.000 0.746 130 E HN 0.525 nan 8.360 nan 0.000 0.450 131 K N -0.330 119.959 120.400 -0.185 0.000 2.001 131 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 131 K C 2.188 178.544 176.600 -0.407 0.000 1.048 131 K CA 1.247 57.356 56.287 -0.296 0.000 0.932 131 K CB -0.414 32.007 32.500 -0.132 0.000 0.715 131 K HN 0.082 nan 8.250 nan 0.000 0.437 132 F N 0.746 120.503 119.950 -0.322 0.000 2.069 132 F HA -0.246 4.281 4.527 0.000 0.000 0.298 132 F C 1.839 177.575 175.800 -0.106 0.000 1.113 132 F CA 1.217 59.107 58.000 -0.183 0.000 1.214 132 F CB -0.022 38.735 39.000 -0.404 0.000 0.978 132 F HN -0.079 nan 8.300 nan 0.000 0.474 133 F N 1.264 120.784 119.950 -0.717 0.000 2.269 133 F HA -0.012 4.515 4.527 -0.000 0.000 0.301 133 F C 2.613 178.089 175.800 -0.540 0.000 1.082 133 F CA 0.774 58.236 58.000 -0.896 0.000 1.360 133 F CB -1.823 36.295 39.000 -1.469 0.000 1.041 133 F HN 0.082 nan 8.300 nan 0.000 0.512 134 G N -0.555 108.130 108.800 -0.192 0.000 2.421 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 134 G C 1.815 176.698 174.900 -0.027 0.000 1.171 134 G CA 0.555 45.629 45.100 -0.043 0.000 0.775 134 G HN 0.342 nan 8.290 nan 0.000 0.543 135 F N 0.179 120.143 119.950 0.022 0.000 2.134 135 F HA -0.065 4.462 4.527 0.000 0.000 0.299 135 F C 2.989 178.836 175.800 0.079 0.000 1.097 135 F CA 0.541 58.589 58.000 0.081 0.000 1.264 135 F CB -0.166 38.898 39.000 0.108 0.000 1.001 135 F HN -0.006 nan 8.300 nan 0.000 0.479 136 M N 0.558 120.142 119.600 -0.026 0.000 2.149 136 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 136 M C 1.962 178.259 176.300 -0.006 0.000 1.064 136 M CA 1.606 56.807 55.300 -0.166 0.000 1.102 136 M CB -1.170 31.096 32.600 -0.557 0.000 1.369 136 M HN 0.110 nan 8.290 nan 0.000 0.408 137 K N 0.190 120.596 120.400 0.010 0.000 2.063 137 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 137 K C 2.064 178.720 176.600 0.093 0.000 1.048 137 K CA 1.289 57.616 56.287 0.066 0.000 0.928 137 K CB -0.095 32.479 32.500 0.125 0.000 0.713 137 K HN 0.356 nan 8.250 nan 0.000 0.442 138 K N -0.191 120.293 120.400 0.140 0.000 2.063 138 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 138 K C 2.039 178.634 176.600 -0.008 0.000 1.048 138 K CA 1.596 57.926 56.287 0.072 0.000 0.928 138 K CB -0.200 32.353 32.500 0.087 0.000 0.713 138 K HN 0.057 nan 8.250 nan 0.000 0.442 139 F N 0.705 120.659 119.950 0.008 0.000 2.163 139 F HA -0.144 4.383 4.527 0.000 0.000 0.297 139 F C 2.061 177.859 175.800 -0.004 0.000 1.094 139 F CA 0.659 58.658 58.000 -0.001 0.000 1.290 139 F CB -0.302 38.686 39.000 -0.021 0.000 1.017 139 F HN -0.080 nan 8.300 nan 0.000 0.483 140 L N 0.312 121.624 121.223 0.148 0.000 2.042 140 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 140 L C 2.195 179.091 176.870 0.044 0.000 1.076 140 L CA 1.706 56.590 54.840 0.073 0.000 0.749 140 L CB -1.288 40.787 42.059 0.027 0.000 0.893 140 L HN 0.212 nan 8.230 nan 0.000 0.432 141 E N -0.960 119.258 120.200 0.030 0.000 2.150 141 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 141 E C 2.145 178.741 176.600 -0.007 0.000 0.985 141 E CA 0.871 57.276 56.400 0.008 0.000 0.814 141 E CB 0.026 29.729 29.700 0.005 0.000 0.752 141 E HN 0.381 nan 8.360 nan 0.000 0.466 142 K N 0.755 121.140 120.400 -0.025 0.000 2.076 142 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 142 K C 2.326 178.930 176.600 0.007 0.000 1.051 142 K CA 1.421 57.684 56.287 -0.039 0.000 0.949 142 K CB 0.022 32.450 32.500 -0.119 0.000 0.726 142 K HN 0.079 nan 8.250 nan 0.000 0.443 143 S N 0.539 116.266 115.700 0.044 0.000 2.383 143 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 143 S C 0.734 175.367 174.600 0.054 0.000 1.026 143 S CA 1.212 59.456 58.200 0.073 0.000 0.981 143 S CB -0.257 63.017 63.200 0.122 0.000 0.818 143 S HN 0.387 nan 8.310 nan 0.000 0.472 144 K N 0.432 120.853 120.400 0.036 0.000 3.130 144 K HA -0.166 4.154 4.320 -0.000 0.000 0.282 144 K C 0.921 177.533 176.600 0.019 0.000 1.145 144 K CA 0.885 57.184 56.287 0.020 0.000 0.831 144 K CB -2.114 30.395 32.500 0.014 0.000 1.226 144 K HN 0.767 nan 8.250 nan 0.000 0.478 145 S N -2.615 113.105 115.700 0.032 0.000 2.559 145 S HA 0.336 4.806 4.470 -0.000 0.000 0.226 145 S C 1.343 175.884 174.600 -0.099 0.000 1.030 145 S CA 0.609 58.828 58.200 0.030 0.000 0.956 145 S CB 1.322 64.608 63.200 0.143 0.000 0.900 145 S HN 0.759 nan 8.310 nan 0.000 0.510 146 G N 0.203 108.934 108.800 -0.116 0.000 2.234 146 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 146 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 146 G C -0.095 174.633 174.900 -0.286 0.000 0.997 146 G CA 0.108 45.058 45.100 -0.250 0.000 0.623 146 G HN 0.576 nan 8.290 nan 0.000 0.514 147 Y N -0.237 120.123 120.300 0.099 0.000 2.432 147 Y HA 0.661 5.212 4.550 0.000 0.000 0.322 147 Y C 1.873 177.844 175.900 0.118 0.000 1.246 147 Y CA -0.858 57.323 58.100 0.134 0.000 1.268 147 Y CB 1.008 39.517 38.460 0.082 0.000 1.276 147 Y HN -0.041 nan 8.280 nan 0.000 0.499 148 L N 0.598 121.991 121.223 0.283 0.000 2.056 148 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 148 L C -0.262 176.722 176.870 0.191 0.000 1.078 148 L CA 0.951 55.867 54.840 0.126 0.000 0.749 148 L CB -0.159 41.879 42.059 -0.035 0.000 0.901 148 L HN 0.327 nan 8.230 nan 0.000 0.433 149 V N -0.707 119.305 119.914 0.163 0.000 2.623 149 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 149 V C 0.324 176.496 176.094 0.130 0.000 1.054 149 V CA -0.396 61.999 62.300 0.158 0.000 0.882 149 V CB 0.886 32.766 31.823 0.094 0.000 1.002 149 V HN 0.493 nan 8.190 nan 0.000 0.424 150 G N 4.396 113.275 108.800 0.132 0.000 2.598 150 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 150 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 150 G C -0.003 174.984 174.900 0.145 0.000 1.302 150 G CA 0.427 45.592 45.100 0.108 0.000 0.903 150 G HN 0.654 nan 8.290 nan 0.000 0.575 151 D N 0.329 120.797 120.400 0.114 0.000 2.369 151 D HA 0.331 4.971 4.640 -0.000 0.000 0.211 151 D C 1.239 177.643 176.300 0.172 0.000 1.077 151 D CA 1.270 55.366 54.000 0.160 0.000 0.842 151 D CB 0.446 41.303 40.800 0.096 0.000 0.947 151 D HN 0.854 nan 8.370 nan 0.000 0.509 152 S N -1.120 114.549 115.700 -0.052 0.000 2.618 152 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 152 S C -0.456 173.677 174.600 -0.779 0.000 1.138 152 S CA -0.898 57.074 58.200 -0.380 0.000 0.844 152 S CB 2.425 65.536 63.200 -0.147 0.000 1.127 152 S HN -0.138 nan 8.310 nan 0.000 0.474 153 V N 2.441 121.771 119.914 -0.974 0.000 2.740 153 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 153 V C 0.311 176.299 176.094 -0.178 0.000 1.054 153 V CA 1.066 62.924 62.300 -0.736 0.000 1.106 153 V CB 0.734 32.302 31.823 -0.424 0.000 0.957 153 V HN 1.325 nan 8.190 nan 0.000 0.486 154 T N 3.091 117.580 114.554 -0.107 0.000 2.907 154 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 154 T C 0.560 175.250 174.700 -0.017 0.000 1.066 154 T CA 0.079 62.175 62.100 -0.007 0.000 1.012 154 T CB 1.187 69.996 68.868 -0.098 0.000 1.184 154 T HN 0.770 nan 8.240 nan 0.000 0.522 155 Y N 0.464 120.766 120.300 0.005 0.000 2.333 155 Y HA 0.165 4.715 4.550 0.001 0.000 0.290 155 Y C 2.452 178.329 175.900 -0.038 0.000 1.144 155 Y CA 0.926 58.997 58.100 -0.048 0.000 1.228 155 Y CB -1.296 37.133 38.460 -0.053 0.000 0.985 155 Y HN 0.718 nan 8.280 nan 0.000 0.542 156 A N 1.343 123.837 122.820 -0.544 0.000 1.908 156 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 156 A C 1.980 179.484 177.584 -0.134 0.000 1.181 156 A CA 1.998 53.827 52.037 -0.347 0.000 0.627 156 A CB -0.909 17.867 19.000 -0.373 0.000 0.818 156 A HN 0.616 nan 8.150 nan 0.000 0.445 157 D N 0.184 120.568 120.400 -0.027 0.000 2.104 157 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 157 D C 2.035 178.413 176.300 0.130 0.000 0.994 157 D CA 1.371 55.481 54.000 0.183 0.000 0.830 157 D CB -0.362 40.590 40.800 0.253 0.000 0.959 157 D HN 0.469 nan 8.370 nan 0.000 0.452 158 L N 0.768 122.003 121.223 0.020 0.000 2.013 158 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 158 L C 2.938 179.799 176.870 -0.015 0.000 1.073 158 L CA 1.060 55.896 54.840 -0.005 0.000 0.753 158 L CB -0.754 41.274 42.059 -0.051 0.000 0.890 158 L HN 0.147 nan 8.230 nan 0.000 0.432 159 C N -0.409 118.831 119.300 -0.100 0.000 2.393 159 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 159 C C 2.755 177.556 174.990 -0.315 0.000 1.215 159 C CA 0.792 59.625 59.018 -0.309 0.000 1.743 159 C CB -0.863 26.535 27.740 -0.569 0.000 2.044 159 C HN 0.470 nan 8.230 nan 0.000 0.464 160 L N 1.557 122.667 121.223 -0.189 0.000 2.027 160 L HA 0.039 4.379 4.340 -0.000 0.000 0.206 160 L C 2.585 179.599 176.870 0.240 0.000 1.074 160 L CA 2.302 57.166 54.840 0.041 0.000 0.745 160 L CB -1.036 40.994 42.059 -0.050 0.000 0.898 160 L HN 0.268 nan 8.230 nan 0.000 0.433 161 A N -0.865 122.112 122.820 0.261 0.000 1.933 161 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 161 A C 2.239 179.947 177.584 0.207 0.000 1.175 161 A CA 1.667 53.849 52.037 0.242 0.000 0.628 161 A CB -0.639 18.429 19.000 0.114 0.000 0.814 161 A HN 0.529 nan 8.150 nan 0.000 0.444 162 E N -0.400 119.909 120.200 0.182 0.000 2.106 162 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 162 E C 1.890 178.645 176.600 0.258 0.000 0.984 162 E CA 1.643 58.156 56.400 0.188 0.000 0.806 162 E CB -0.565 29.229 29.700 0.157 0.000 0.750 162 E HN 0.765 nan 8.360 nan 0.000 0.458 163 H N -0.342 118.888 119.070 0.266 0.000 2.299 163 H HA -0.082 4.474 4.556 -0.000 0.000 0.302 163 H C 1.882 177.420 175.328 0.350 0.000 1.078 163 H CA 2.444 58.720 56.048 0.380 0.000 1.323 163 H CB -0.158 29.966 29.762 0.603 0.000 1.381 163 H HN 0.396 nan 8.280 nan 0.000 0.498 164 T N -0.829 113.872 114.554 0.244 0.000 2.737 164 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 164 T C 2.468 177.217 174.700 0.083 0.000 1.038 164 T CA 1.880 64.061 62.100 0.135 0.000 1.144 164 T CB -0.835 68.215 68.868 0.304 0.000 0.866 164 T HN 0.440 nan 8.240 nan 0.000 0.434 165 S N 1.837 117.673 115.700 0.228 0.000 2.368 165 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 165 S C 2.442 177.117 174.600 0.125 0.000 1.030 165 S CA 1.174 59.503 58.200 0.215 0.000 0.999 165 S CB -1.588 61.725 63.200 0.189 0.000 0.844 165 S HN 0.702 nan 8.310 nan 0.000 0.459 166 G N 2.420 111.283 108.800 0.105 0.000 2.446 166 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 166 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 166 G C 1.406 176.360 174.900 0.089 0.000 1.168 166 G CA 1.146 46.305 45.100 0.098 0.000 0.771 166 G HN 0.488 nan 8.290 nan 0.000 0.551 167 I N 1.848 122.440 120.570 0.037 0.000 2.252 167 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 167 I C 3.253 179.438 176.117 0.113 0.000 1.102 167 I CA 1.078 62.448 61.300 0.117 0.000 1.385 167 I CB -1.421 36.619 38.000 0.067 0.000 1.064 167 I HN 0.258 nan 8.210 nan 0.000 0.414 168 A N 0.982 123.819 122.820 0.028 0.000 2.019 168 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 168 A C 2.568 180.192 177.584 0.067 0.000 1.164 168 A CA 1.660 53.720 52.037 0.038 0.000 0.644 168 A CB -0.636 18.401 19.000 0.062 0.000 0.805 168 A HN 0.416 nan 8.150 nan 0.000 0.449 169 A N -0.253 122.602 122.820 0.059 0.000 1.917 169 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 169 A C 2.147 179.700 177.584 -0.051 0.000 1.182 169 A CA 2.119 54.168 52.037 0.020 0.000 0.633 169 A CB -0.332 18.683 19.000 0.024 0.000 0.819 169 A HN 0.562 nan 8.150 nan 0.000 0.448 170 K N -2.574 117.774 120.400 -0.087 0.000 2.214 170 K HA 0.163 4.483 4.320 -0.000 0.000 0.201 170 K C -0.735 175.517 176.600 -0.581 0.000 1.049 170 K CA 0.301 56.397 56.287 -0.319 0.000 0.978 170 K CB 0.212 32.537 32.500 -0.291 0.000 0.842 170 K HN 0.351 nan 8.250 nan 0.000 0.474 171 F N 1.870 121.721 119.950 -0.164 0.000 2.550 171 F HA 0.305 4.832 4.527 -0.000 0.000 0.348 171 F C -1.954 173.758 175.800 -0.147 0.000 1.219 171 F CA -1.955 55.838 58.000 -0.344 0.000 1.203 171 F CB 1.813 40.236 39.000 -0.962 0.000 1.436 171 F HN 0.015 nan 8.300 nan 0.000 0.541 172 P HA -0.143 nan 4.420 nan 0.000 0.228 172 P C 1.352 178.785 177.300 0.221 0.000 1.151 172 P CA 1.013 64.203 63.100 0.151 0.000 0.770 172 P CB 0.058 31.845 31.700 0.144 0.000 0.786 173 S N -0.748 115.096 115.700 0.241 0.000 2.547 173 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 173 S C 1.906 176.732 174.600 0.377 0.000 0.980 173 S CA 0.061 58.448 58.200 0.311 0.000 0.941 173 S CB -1.517 61.881 63.200 0.330 0.000 0.763 173 S HN 0.121 nan 8.310 nan 0.000 0.532 174 I N 0.272 121.062 120.570 0.367 0.000 2.335 174 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 174 I C 1.574 177.875 176.117 0.308 0.000 1.129 174 I CA 1.483 62.937 61.300 0.256 0.000 1.402 174 I CB -0.087 37.993 38.000 0.133 0.000 1.069 174 I HN 0.335 nan 8.210 nan 0.000 0.424 175 Y N 0.549 121.088 120.300 0.399 0.000 2.546 175 Y HA -0.019 4.531 4.550 -0.000 0.000 0.287 175 Y C 0.423 176.535 175.900 0.353 0.000 1.158 175 Y CA -0.833 57.498 58.100 0.385 0.000 1.307 175 Y CB -0.205 38.403 38.460 0.248 0.000 1.036 175 Y HN 0.112 nan 8.280 nan 0.000 0.532 176 D N 0.497 121.150 120.400 0.422 0.000 2.531 176 D HA 0.086 4.726 4.640 -0.000 0.000 0.239 176 D C 1.271 177.698 176.300 0.212 0.000 1.144 176 D CA 1.627 55.789 54.000 0.270 0.000 0.869 176 D CB 0.644 41.567 40.800 0.205 0.000 1.160 176 D HN 0.499 nan 8.370 nan 0.000 0.484 177 G N 1.913 110.724 108.800 0.018 0.000 2.184 177 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 177 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 177 G C 0.394 174.931 174.900 -0.605 0.000 0.975 177 G CA -0.165 44.748 45.100 -0.313 0.000 0.642 177 G HN 0.455 nan 8.290 nan 0.000 0.536 178 F N 0.461 120.506 119.950 0.158 0.000 2.566 178 F HA 0.327 4.854 4.527 0.000 0.000 0.352 178 F C -1.010 174.845 175.800 0.091 0.000 1.534 178 F CA -1.075 57.017 58.000 0.154 0.000 1.097 178 F CB 1.468 40.649 39.000 0.302 0.000 1.488 178 F HN -0.049 nan 8.300 nan 0.000 0.562 179 P HA -0.219 nan 4.420 nan 0.000 0.218 179 P C 1.281 178.574 177.300 -0.011 0.000 1.148 179 P CA 1.610 64.729 63.100 0.031 0.000 0.822 179 P CB 0.245 31.946 31.700 0.002 0.000 0.784 180 E N 0.005 120.222 120.200 0.027 0.000 2.204 180 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 180 E C 1.968 178.554 176.600 -0.023 0.000 0.989 180 E CA 0.903 57.303 56.400 -0.001 0.000 0.824 180 E CB -0.937 28.773 29.700 0.016 0.000 0.756 180 E HN 0.224 nan 8.360 nan 0.000 0.477 181 I N 1.710 122.266 120.570 -0.023 0.000 2.353 181 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 181 I C 2.555 178.617 176.117 -0.091 0.000 1.119 181 I CA 0.979 62.203 61.300 -0.125 0.000 1.417 181 I CB -0.933 36.825 38.000 -0.405 0.000 1.078 181 I HN 0.133 nan 8.210 nan 0.000 0.421 182 K N 1.412 121.620 120.400 -0.319 0.000 2.057 182 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 182 K C 2.226 178.628 176.600 -0.330 0.000 1.049 182 K CA 1.509 57.326 56.287 -0.783 0.000 0.931 182 K CB 0.029 31.899 32.500 -1.051 0.000 0.714 182 K HN 0.214 nan 8.250 nan 0.000 0.440 183 A N 0.542 123.249 122.820 -0.189 0.000 1.940 183 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 183 A C 1.916 179.440 177.584 -0.100 0.000 1.176 183 A CA 2.028 53.990 52.037 -0.124 0.000 0.631 183 A CB -0.950 17.997 19.000 -0.089 0.000 0.814 183 A HN 0.659 nan 8.150 nan 0.000 0.446 184 H N -0.012 118.970 119.070 -0.145 0.000 2.319 184 H HA -0.036 4.519 4.556 -0.000 0.000 0.299 184 H C 2.150 177.431 175.328 -0.079 0.000 1.092 184 H CA 2.280 58.253 56.048 -0.124 0.000 1.302 184 H CB -0.275 29.417 29.762 -0.117 0.000 1.373 184 H HN 0.384 nan 8.280 nan 0.000 0.497 185 A N 0.571 123.374 122.820 -0.028 0.000 1.908 185 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 185 A C 2.262 179.794 177.584 -0.086 0.000 1.181 185 A CA 1.919 53.946 52.037 -0.018 0.000 0.627 185 A CB -0.535 18.548 19.000 0.137 0.000 0.818 185 A HN 0.710 nan 8.150 nan 0.000 0.445 186 E N -0.619 119.518 120.200 -0.105 0.000 2.106 186 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 186 E C 2.092 178.632 176.600 -0.100 0.000 0.984 186 E CA 1.242 57.590 56.400 -0.087 0.000 0.806 186 E CB -0.094 29.549 29.700 -0.094 0.000 0.750 186 E HN 0.671 nan 8.360 nan 0.000 0.458 187 K N 0.835 121.141 120.400 -0.157 0.000 2.002 187 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 187 K C 2.074 178.601 176.600 -0.120 0.000 1.048 187 K CA 1.242 57.426 56.287 -0.172 0.000 0.930 187 K CB 0.010 32.334 32.500 -0.293 0.000 0.714 187 K HN -0.038 nan 8.250 nan 0.000 0.438 188 V N 1.356 121.166 119.914 -0.174 0.000 2.343 188 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 188 V C 2.207 178.286 176.094 -0.024 0.000 1.051 188 V CA 1.843 64.102 62.300 -0.068 0.000 1.036 188 V CB -0.483 31.240 31.823 -0.167 0.000 0.654 188 V HN 0.328 nan 8.190 nan 0.000 0.451 189 R N 0.664 121.145 120.500 -0.033 0.000 2.307 189 R HA -0.032 4.308 4.340 -0.000 0.000 0.199 189 R C 2.116 178.420 176.300 0.008 0.000 1.000 189 R CA 1.052 57.155 56.100 0.004 0.000 1.023 189 R CB -0.199 30.110 30.300 0.016 0.000 0.908 189 R HN 0.684 nan 8.270 nan 0.000 0.473 190 S N -0.180 115.518 115.700 -0.004 0.000 2.556 190 S HA 0.148 4.618 4.470 -0.000 0.000 0.216 190 S C 0.719 175.328 174.600 0.016 0.000 0.970 190 S CA -0.405 57.797 58.200 0.002 0.000 0.912 190 S CB -0.043 63.151 63.200 -0.011 0.000 0.790 190 S HN 0.077 nan 8.310 nan 0.000 0.504 191 I N 3.267 123.852 120.570 0.024 0.000 2.742 191 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 191 I C -1.344 174.788 176.117 0.026 0.000 1.186 191 I CA -1.529 59.791 61.300 0.032 0.000 1.417 191 I CB 0.539 38.556 38.000 0.028 0.000 1.377 191 I HN 0.060 nan 8.210 nan 0.000 0.556 192 P HA -0.321 nan 4.420 nan 0.000 0.217 192 P C 1.431 178.752 177.300 0.035 0.000 1.162 192 P CA 1.995 65.112 63.100 0.028 0.000 0.901 192 P CB 0.157 31.873 31.700 0.027 0.000 0.793 193 A N -1.211 121.625 122.820 0.027 0.000 1.940 193 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 193 A C 2.297 179.919 177.584 0.063 0.000 1.176 193 A CA 1.440 53.495 52.037 0.030 0.000 0.631 193 A CB -1.581 17.414 19.000 -0.007 0.000 0.814 193 A HN 0.163 nan 8.150 nan 0.000 0.446 194 L N -0.940 120.311 121.223 0.047 0.000 2.095 194 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 194 L C 2.605 179.555 176.870 0.133 0.000 1.080 194 L CA 1.644 56.541 54.840 0.096 0.000 0.759 194 L CB -0.302 41.779 42.059 0.036 0.000 0.914 194 L HN 0.481 nan 8.230 nan 0.000 0.439 195 K N 0.359 120.803 120.400 0.074 0.000 2.103 195 K HA -0.297 4.023 4.320 -0.000 0.000 0.207 195 K C 2.153 178.785 176.600 0.053 0.000 1.048 195 K CA 1.813 58.130 56.287 0.051 0.000 0.930 195 K CB 0.076 32.594 32.500 0.029 0.000 0.716 195 K HN 0.018 nan 8.250 nan 0.000 0.444 196 K N 0.757 121.204 120.400 0.078 0.000 2.025 196 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 196 K C 1.872 178.539 176.600 0.111 0.000 1.049 196 K CA 1.505 57.838 56.287 0.076 0.000 0.933 196 K CB -0.620 31.930 32.500 0.082 0.000 0.714 196 K HN 0.436 nan 8.250 nan 0.000 0.438 197 W N 1.120 122.416 121.300 -0.008 0.000 2.335 197 W HA -0.245 4.416 4.660 0.001 0.000 0.311 197 W C 1.481 178.000 176.519 -0.001 0.000 1.213 197 W CA 1.698 59.043 57.345 -0.001 0.000 1.274 197 W CB -0.250 29.211 29.460 0.002 0.000 1.148 197 W HN 0.076 nan 8.180 nan 0.000 0.498 198 I N 1.048 121.546 120.570 -0.120 0.000 2.286 198 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 198 I C 2.271 178.251 176.117 -0.229 0.000 1.115 198 I CA 1.705 62.871 61.300 -0.224 0.000 1.392 198 I CB -0.656 37.316 38.000 -0.046 0.000 1.065 198 I HN -0.023 nan 8.210 nan 0.000 0.418 199 E N 0.023 120.139 120.200 -0.140 0.000 2.153 199 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 199 E C 1.974 178.477 176.600 -0.162 0.000 0.988 199 E CA 1.883 58.213 56.400 -0.117 0.000 0.811 199 E CB -0.002 29.663 29.700 -0.057 0.000 0.746 199 E HN 0.607 nan 8.360 nan 0.000 0.466 200 T N -1.472 112.944 114.554 -0.230 0.000 3.001 200 T HA 0.085 4.435 4.350 -0.000 0.000 0.251 200 T C 0.807 175.267 174.700 -0.400 0.000 1.040 200 T CA -0.568 61.393 62.100 -0.232 0.000 0.985 200 T CB -0.087 68.710 68.868 -0.119 0.000 1.011 200 T HN 0.041 nan 8.240 nan 0.000 0.509 201 R N 1.862 121.924 120.500 -0.729 0.000 2.694 201 R HA 0.427 4.767 4.340 -0.000 0.000 0.268 201 R C -2.704 173.336 176.300 -0.434 0.000 1.061 201 R CA -1.327 54.219 56.100 -0.922 0.000 1.133 201 R CB -1.068 28.382 30.300 -1.415 0.000 1.020 201 R HN 0.027 nan 8.270 nan 0.000 0.475 202 P HA -0.052 nan 4.420 nan 0.000 0.267 202 P C -0.983 176.219 177.300 -0.163 0.000 1.200 202 P CA 0.044 63.042 63.100 -0.170 0.000 0.772 202 P CB 0.572 32.208 31.700 -0.108 0.000 0.855 203 E N 1.867 121.991 120.200 -0.126 0.000 2.194 203 E HA 0.369 4.719 4.350 -0.000 0.000 0.284 203 E C -0.687 175.854 176.600 -0.098 0.000 1.035 203 E CA -0.259 56.077 56.400 -0.107 0.000 0.836 203 E CB 0.049 29.698 29.700 -0.085 0.000 1.070 203 E HN 0.468 nan 8.360 nan 0.000 0.401 204 T N 1.871 116.361 114.554 -0.107 0.000 2.906 204 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 204 T C 0.629 175.277 174.700 -0.087 0.000 1.061 204 T CA -1.026 60.993 62.100 -0.135 0.000 1.000 204 T CB 1.465 70.180 68.868 -0.255 0.000 1.103 204 T HN 0.226 nan 8.240 nan 0.000 0.486 205 K N 0.256 120.632 120.400 -0.041 0.000 2.148 205 K HA 0.137 4.457 4.320 -0.000 0.000 0.204 205 K C 0.666 177.367 176.600 0.169 0.000 1.050 205 K CA 1.058 57.388 56.287 0.071 0.000 0.942 205 K CB -0.421 32.159 32.500 0.133 0.000 0.724 205 K HN 0.770 nan 8.250 nan 0.000 0.446 206 F N 0.000 119.991 119.950 0.068 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 206 F CA 0.000 58.066 58.000 0.109 0.000 1.383 206 F CB 0.000 39.071 39.000 0.118 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574