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 1oss_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTRAAQG EFPFMVRLSM XXXXXGcGGA LYAQDIVLTA AHcVNNTSIT DATA SEQUENCE ATGGVVDLXQ SSXSAVKVRS TKVLQAPGYN GXTXGKDWAL IKLAQPINXX DATA SEQUENCE XXQPTLKIAT XXTTAYNQGT FTVAGWGANR EXGGSQQRYL LKANVPFVSD DATA SEQUENCE AAcRSAYGNE LANEEIcAGT GGVDPcQGDS GGPMFRKDAD EWIQVGIVSW DATA SEQUENCE GYXGcARGYP GVYTEVSTFA SAIASAARTL 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.108 176.094 0.024 0.000 1.182 16 V CA 0.000 62.313 62.300 0.022 0.000 1.235 16 V CB 0.000 31.823 31.823 0.001 0.000 1.184 17 V N 3.551 123.480 119.914 0.025 0.000 2.583 17 V HA 0.640 4.760 4.120 -0.000 0.000 0.287 17 V C 1.390 177.496 176.094 0.021 0.000 1.051 17 V CA 1.206 63.520 62.300 0.023 0.000 1.010 17 V CB 1.076 32.912 31.823 0.022 0.000 0.988 17 V HN 1.658 nan 8.190 nan 0.000 0.478 18 G N 3.576 112.387 108.800 0.019 0.000 2.160 18 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.251 18 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.251 18 G C 0.468 175.377 174.900 0.014 0.000 1.008 18 G CA 0.100 45.210 45.100 0.017 0.000 0.724 18 G HN 1.310 nan 8.290 nan 0.000 0.514 19 G N -1.821 106.987 108.800 0.013 0.000 2.531 19 G HA2 0.763 4.723 3.960 -0.000 0.000 0.313 19 G HA3 0.763 4.723 3.960 -0.000 0.000 0.313 19 G C -0.206 174.700 174.900 0.011 0.000 1.238 19 G CA 0.510 45.615 45.100 0.009 0.000 0.994 19 G HN 0.887 nan 8.290 nan 0.000 0.493 20 T N -1.220 113.341 114.554 0.011 0.000 2.883 20 T HA 0.474 4.824 4.350 -0.000 0.000 0.296 20 T C -0.259 174.443 174.700 0.004 0.000 1.117 20 T CA -0.721 61.384 62.100 0.008 0.000 1.006 20 T CB 1.081 69.956 68.868 0.012 0.000 1.191 20 T HN 0.446 nan 8.240 nan 0.000 0.508 21 R N 1.510 122.003 120.500 -0.011 0.000 2.489 21 R HA 0.482 4.821 4.340 -0.000 0.000 0.287 21 R C 0.183 176.474 176.300 -0.015 0.000 1.053 21 R CA -0.249 55.838 56.100 -0.021 0.000 1.036 21 R CB 0.441 30.701 30.300 -0.067 0.000 0.966 21 R HN 0.661 nan 8.270 nan 0.000 0.432 22 A N 2.472 125.286 122.820 -0.010 0.000 2.340 22 A HA 0.520 4.840 4.320 -0.000 0.000 0.268 22 A C 0.067 177.614 177.584 -0.063 0.000 1.100 22 A CA -0.453 51.575 52.037 -0.015 0.000 0.803 22 A CB 0.852 19.875 19.000 0.038 0.000 1.043 22 A HN 0.808 nan 8.150 nan 0.000 0.488 23 A N 1.232 123.982 122.820 -0.118 0.000 2.351 23 A HA 0.502 4.821 4.320 -0.000 0.000 0.257 23 A C 0.454 177.978 177.584 -0.101 0.000 1.087 23 A CA -0.312 51.664 52.037 -0.101 0.000 0.798 23 A CB 0.051 18.984 19.000 -0.112 0.000 1.033 23 A HN 0.980 nan 8.150 nan 0.000 0.488 24 Q N 0.634 120.404 119.800 -0.050 0.000 2.300 24 Q HA 0.398 4.738 4.340 -0.000 0.000 0.280 24 Q C 1.094 177.056 176.000 -0.065 0.000 1.033 24 Q CA 1.731 57.517 55.803 -0.027 0.000 0.903 24 Q CB 0.169 28.910 28.738 0.005 0.000 1.195 24 Q HN 2.013 nan 8.270 nan 0.000 0.386 25 G N 3.320 112.076 108.800 -0.075 0.000 2.199 25 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.254 25 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.254 25 G C 0.796 175.596 174.900 -0.166 0.000 0.982 25 G CA 0.553 45.598 45.100 -0.091 0.000 0.632 25 G HN 0.706 nan 8.290 nan 0.000 0.529 26 E N -0.419 119.611 120.200 -0.283 0.000 2.051 26 E HA 0.084 4.433 4.350 -0.000 0.000 0.192 26 E C 0.482 176.656 176.600 -0.710 0.000 0.991 26 E CA 0.733 56.808 56.400 -0.541 0.000 0.799 26 E CB -0.059 29.160 29.700 -0.803 0.000 0.748 26 E HN 0.563 nan 8.360 nan 0.000 0.449 27 F N 0.461 120.218 119.950 -0.322 0.000 2.531 27 F HA 0.296 4.822 4.527 -0.000 0.000 0.333 27 F C -1.848 173.417 175.800 -0.892 0.000 1.292 27 F CA -1.885 55.605 58.000 -0.851 0.000 1.184 27 F CB 1.708 40.194 39.000 -0.855 0.000 1.426 27 F HN 0.042 nan 8.300 nan 0.000 0.559 28 P HA -0.180 nan 4.420 nan 0.000 0.228 28 P C 1.185 178.389 177.300 -0.160 0.000 1.151 28 P CA 1.100 64.070 63.100 -0.215 0.000 0.770 28 P CB -0.237 31.419 31.700 -0.072 0.000 0.786 29 F N -2.718 117.254 119.950 0.037 0.000 2.780 29 F HA 0.264 4.791 4.527 -0.001 0.000 0.299 29 F C 1.023 176.848 175.800 0.040 0.000 1.146 29 F CA -0.653 57.354 58.000 0.011 0.000 1.428 29 F CB -1.348 37.620 39.000 -0.053 0.000 1.115 29 F HN -0.280 nan 8.300 nan 0.000 0.583 30 M N 2.865 122.439 119.600 -0.044 0.000 2.228 30 M HA 0.351 4.830 4.480 -0.000 0.000 0.351 30 M C -0.152 176.319 176.300 0.285 0.000 1.233 30 M CA -0.416 54.989 55.300 0.175 0.000 1.129 30 M CB 1.134 33.773 32.600 0.066 0.000 1.604 30 M HN 0.093 nan 8.290 nan 0.000 0.457 31 V N 1.800 121.905 119.914 0.319 0.000 2.876 31 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 31 V C -0.756 175.440 176.094 0.170 0.000 1.085 31 V CA -1.192 61.230 62.300 0.203 0.000 0.945 31 V CB 2.212 34.100 31.823 0.108 0.000 1.017 31 V HN 0.887 nan 8.190 nan 0.000 0.428 32 R N 2.952 123.343 120.500 -0.181 0.000 2.407 32 R HA 0.769 5.109 4.340 -0.000 0.000 0.303 32 R C -1.266 174.924 176.300 -0.183 0.000 0.981 32 R CA -0.598 55.278 56.100 -0.373 0.000 0.905 32 R CB 1.091 30.770 30.300 -1.035 0.000 1.099 32 R HN 0.941 nan 8.270 nan 0.000 0.459 33 L N 3.401 124.566 121.223 -0.096 0.000 2.325 33 L HA 0.328 4.668 4.340 -0.000 0.000 0.278 33 L C 1.278 178.099 176.870 -0.082 0.000 1.023 33 L CA -0.595 54.203 54.840 -0.070 0.000 0.811 33 L CB 2.121 44.161 42.059 -0.032 0.000 1.249 33 L HN 0.997 nan 8.230 nan 0.000 0.431 34 S N 1.599 117.253 115.700 -0.077 0.000 2.420 34 S HA -0.116 4.354 4.470 -0.000 0.000 0.237 34 S C 0.896 175.465 174.600 -0.051 0.000 1.023 34 S CA 0.742 58.900 58.200 -0.070 0.000 0.991 34 S CB -0.309 62.855 63.200 -0.059 0.000 0.792 34 S HN 0.636 nan 8.310 nan 0.000 0.488 42 c N -0.621 117.993 118.600 0.022 0.000 3.154 42 c HA 0.993 5.562 4.570 -0.000 0.000 0.312 42 c C 0.904 175.052 174.090 0.096 0.000 1.349 42 c CA 0.015 56.366 56.329 0.036 0.000 1.518 42 c CB 1.648 44.138 42.510 -0.033 0.000 1.934 42 c HN 0.705 nan 8.230 nan 0.000 0.462 43 G N -0.507 108.374 108.800 0.134 0.000 2.667 43 G HA2 0.830 4.790 3.960 -0.000 0.000 0.310 43 G HA3 0.830 4.790 3.960 -0.000 0.000 0.310 43 G C -0.593 174.399 174.900 0.153 0.000 1.259 43 G CA -0.017 45.219 45.100 0.227 0.000 1.019 43 G HN 1.344 nan 8.290 nan 0.000 0.496 44 G N -2.138 106.777 108.800 0.192 0.000 2.576 44 G HA2 0.727 4.686 3.960 -0.000 0.000 0.290 44 G HA3 0.727 4.686 3.960 -0.000 0.000 0.290 44 G C -1.378 173.638 174.900 0.192 0.000 1.442 44 G CA 0.247 45.436 45.100 0.148 0.000 0.792 44 G HN 1.458 nan 8.290 nan 0.000 0.491 45 A N -0.171 122.749 122.820 0.167 0.000 2.374 45 A HA 0.795 5.114 4.320 -0.000 0.000 0.317 45 A C -0.401 177.285 177.584 0.171 0.000 1.094 45 A CA -0.672 51.484 52.037 0.199 0.000 0.765 45 A CB 1.295 20.355 19.000 0.100 0.000 1.268 45 A HN 0.802 nan 8.150 nan 0.000 0.438 46 L N 2.715 124.053 121.223 0.190 0.000 2.433 46 L HA 0.090 4.430 4.340 -0.000 0.000 0.284 46 L C 0.793 177.734 176.870 0.119 0.000 1.120 46 L CA 0.029 54.959 54.840 0.150 0.000 0.879 46 L CB -0.015 42.128 42.059 0.141 0.000 1.232 46 L HN 1.012 nan 8.230 nan 0.000 0.454 47 Y N 4.055 124.366 120.300 0.018 0.000 2.314 47 Y HA 0.125 4.675 4.550 -0.000 0.000 0.293 47 Y C 0.969 176.869 175.900 -0.000 0.000 1.129 47 Y CA 0.827 58.921 58.100 -0.010 0.000 1.201 47 Y CB 0.453 38.906 38.460 -0.011 0.000 0.999 47 Y HN 0.567 nan 8.280 nan 0.000 0.541 48 A N -0.583 122.265 122.820 0.047 0.000 2.594 48 A HA 0.301 4.621 4.320 -0.000 0.000 0.291 48 A C 0.325 177.934 177.584 0.042 0.000 1.105 48 A CA -0.562 51.467 52.037 -0.013 0.000 0.694 48 A CB 0.988 20.020 19.000 0.053 0.000 1.291 48 A HN 0.250 nan 8.150 nan 0.000 0.410 49 Q N 0.117 119.932 119.800 0.025 0.000 2.234 49 Q HA -0.174 4.165 4.340 -0.000 0.000 0.206 49 Q C 0.024 176.053 176.000 0.047 0.000 0.980 49 Q CA 1.780 57.605 55.803 0.037 0.000 0.869 49 Q CB 0.000 28.753 28.738 0.025 0.000 0.912 49 Q HN 0.819 nan 8.270 nan 0.000 0.436 50 D N -0.991 119.440 120.400 0.053 0.000 2.538 50 D HA 0.171 4.811 4.640 -0.000 0.000 0.231 50 D C -0.102 176.239 176.300 0.070 0.000 1.229 50 D CA -0.140 53.892 54.000 0.052 0.000 0.828 50 D CB 0.047 40.871 40.800 0.040 0.000 1.035 50 D HN 0.086 nan 8.370 nan 0.000 0.495 51 I N 0.739 121.369 120.570 0.100 0.000 2.500 51 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 51 I C -0.825 175.378 176.117 0.143 0.000 1.063 51 I CA -1.137 60.238 61.300 0.125 0.000 1.062 51 I CB 2.605 40.719 38.000 0.189 0.000 1.223 51 I HN -0.285 nan 8.210 nan 0.000 0.435 52 V N 6.446 126.420 119.914 0.101 0.000 2.439 52 V HA 0.324 4.443 4.120 -0.000 0.000 0.282 52 V C -0.190 175.955 176.094 0.085 0.000 1.039 52 V CA -0.625 61.735 62.300 0.100 0.000 0.913 52 V CB 1.846 33.712 31.823 0.071 0.000 0.983 52 V HN 0.410 nan 8.190 nan 0.000 0.460 53 L N 5.528 126.811 121.223 0.099 0.000 2.264 53 L HA 0.761 5.100 4.340 -0.000 0.000 0.289 53 L C 0.002 176.913 176.870 0.069 0.000 1.044 53 L CA 1.140 56.017 54.840 0.061 0.000 0.807 53 L CB 1.357 43.444 42.059 0.046 0.000 1.192 53 L HN 0.850 nan 8.230 nan 0.000 0.425 54 T N 3.177 117.763 114.554 0.054 0.000 2.618 54 T HA 0.843 5.193 4.350 -0.000 0.000 0.286 54 T C -1.039 173.658 174.700 -0.006 0.000 1.027 54 T CA -0.041 62.073 62.100 0.024 0.000 1.063 54 T CB 1.056 69.918 68.868 -0.009 0.000 1.440 54 T HN 0.864 nan 8.240 nan 0.000 0.505 55 A N 0.296 123.059 122.820 -0.095 0.000 2.316 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.284 55 A C 1.457 178.859 177.584 -0.302 0.000 1.115 55 A CA 0.237 52.174 52.037 -0.166 0.000 0.812 55 A CB 0.295 19.145 19.000 -0.251 0.000 1.064 55 A HN 1.163 nan 8.150 nan 0.000 0.489 56 A N 0.733 123.297 122.820 -0.427 0.000 1.969 56 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 56 A C 1.722 178.912 177.584 -0.656 0.000 1.169 56 A CA 1.697 53.300 52.037 -0.724 0.000 0.635 56 A CB -0.931 17.265 19.000 -1.341 0.000 0.810 56 A HN 1.074 nan 8.150 nan 0.000 0.445 57 H N -2.108 116.671 119.070 -0.486 0.000 2.563 57 H HA 0.014 4.570 4.556 -0.000 0.000 0.272 57 H C 1.372 176.640 175.328 -0.101 0.000 1.005 57 H CA 1.116 57.051 56.048 -0.189 0.000 1.171 57 H CB -0.586 29.186 29.762 0.015 0.000 1.351 57 H HN 0.404 nan 8.280 nan 0.000 0.602 58 c N 1.414 119.775 118.600 -0.399 0.000 2.539 58 c HA 0.154 4.723 4.570 -0.000 0.000 0.268 58 c C 1.758 175.764 174.090 -0.139 0.000 1.395 58 c CA 0.233 56.403 56.329 -0.265 0.000 1.757 58 c CB -0.689 41.662 42.510 -0.265 0.000 1.851 58 c HN 0.586 nan 8.230 nan 0.000 0.545 59 V N -2.126 117.701 119.914 -0.146 0.000 3.624 59 V HA 0.554 4.673 4.120 -0.000 0.000 0.297 59 V C -0.404 175.647 176.094 -0.073 0.000 1.319 59 V CA -0.969 61.270 62.300 -0.102 0.000 0.990 59 V CB -0.429 31.324 31.823 -0.116 0.000 1.247 59 V HN 0.043 nan 8.190 nan 0.000 0.476 60 N N 3.302 121.997 118.700 -0.008 0.000 2.073 60 N HA -0.005 4.734 4.740 -0.000 0.000 0.276 60 N C -0.492 175.012 175.510 -0.010 0.000 1.253 60 N CA 1.087 54.133 53.050 -0.006 0.000 0.815 60 N CB -0.824 37.660 38.487 -0.004 0.000 1.051 60 N HN 0.869 nan 8.380 nan 0.000 0.477 61 N N 0.099 118.793 118.700 -0.010 0.000 2.578 61 N HA 0.094 4.834 4.740 -0.000 0.000 0.282 61 N C -0.718 174.785 175.510 -0.012 0.000 1.119 61 N CA -0.371 52.671 53.050 -0.013 0.000 0.948 61 N CB 0.781 39.257 38.487 -0.018 0.000 1.546 61 N HN 0.464 nan 8.380 nan 0.000 0.525 62 T N -1.165 113.382 114.554 -0.012 0.000 3.182 62 T HA 0.122 4.472 4.350 -0.000 0.000 0.277 62 T C 1.067 175.759 174.700 -0.015 0.000 1.013 62 T CA 0.332 62.425 62.100 -0.011 0.000 0.900 62 T CB -0.322 68.540 68.868 -0.009 0.000 1.098 62 T HN 0.310 nan 8.240 nan 0.000 0.543 63 S N 0.556 116.246 115.700 -0.017 0.000 2.535 63 S HA 0.381 4.850 4.470 -0.000 0.000 0.214 63 S C 0.476 175.061 174.600 -0.024 0.000 0.980 63 S CA -0.625 57.563 58.200 -0.020 0.000 0.907 63 S CB -0.504 62.684 63.200 -0.019 0.000 0.790 63 S HN 0.578 nan 8.310 nan 0.000 0.510 64 I N 2.251 122.806 120.570 -0.025 0.000 2.396 64 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 64 I C -0.284 175.814 176.117 -0.031 0.000 0.999 64 I CA -0.289 60.993 61.300 -0.030 0.000 1.310 64 I CB 1.781 39.764 38.000 -0.029 0.000 1.404 64 I HN 0.025 nan 8.210 nan 0.000 0.496 65 T N 5.101 119.631 114.554 -0.040 0.000 2.829 65 T HA 0.644 4.993 4.350 -0.000 0.000 0.280 65 T C -0.407 174.259 174.700 -0.057 0.000 0.999 65 T CA -0.544 61.528 62.100 -0.046 0.000 0.983 65 T CB 1.619 70.454 68.868 -0.055 0.000 0.968 65 T HN 0.665 nan 8.240 nan 0.000 0.446 66 A N 2.587 125.378 122.820 -0.049 0.000 2.318 66 A HA 0.697 5.017 4.320 -0.000 0.000 0.317 66 A C 0.057 177.600 177.584 -0.069 0.000 1.159 66 A CA -0.688 51.318 52.037 -0.052 0.000 0.799 66 A CB 0.716 19.706 19.000 -0.016 0.000 1.194 66 A HN 0.688 nan 8.150 nan 0.000 0.479 67 T N 2.162 116.645 114.554 -0.119 0.000 2.756 67 T HA 0.633 4.983 4.350 -0.000 0.000 0.290 67 T C 0.467 175.106 174.700 -0.101 0.000 0.985 67 T CA 0.106 62.125 62.100 -0.135 0.000 0.955 67 T CB 1.308 70.037 68.868 -0.230 0.000 0.930 67 T HN 1.012 nan 8.240 nan 0.000 0.451 68 G N 0.229 109.008 108.800 -0.035 0.000 2.816 68 G HA2 0.611 4.571 3.960 -0.000 0.000 0.288 68 G HA3 0.611 4.571 3.960 -0.000 0.000 0.288 68 G C 0.738 175.655 174.900 0.029 0.000 1.334 68 G CA -0.236 44.876 45.100 0.020 0.000 0.978 68 G HN 1.051 nan 8.290 nan 0.000 0.493 69 G N -2.370 106.462 108.800 0.053 0.000 2.225 69 G HA2 0.058 4.018 3.960 -0.000 0.000 0.254 69 G HA3 0.058 4.018 3.960 -0.000 0.000 0.254 69 G C 0.420 175.355 174.900 0.058 0.000 0.988 69 G CA 1.068 46.194 45.100 0.043 0.000 0.625 69 G HN 2.212 nan 8.290 nan 0.000 0.527 70 V N -2.376 117.596 119.914 0.097 0.000 3.049 70 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 70 V C 1.241 177.488 176.094 0.254 0.000 1.148 70 V CA 0.068 62.444 62.300 0.128 0.000 0.990 70 V CB 1.420 33.299 31.823 0.092 0.000 1.039 70 V HN 1.250 nan 8.190 nan 0.000 0.430 71 V N -1.916 118.144 119.914 0.244 0.000 2.878 71 V HA 0.219 4.339 4.120 -0.000 0.000 0.250 71 V C 0.834 177.201 176.094 0.456 0.000 1.075 71 V CA 1.557 64.061 62.300 0.341 0.000 1.096 71 V CB -0.417 31.518 31.823 0.186 0.000 0.724 71 V HN 0.967 nan 8.190 nan 0.000 0.467 72 D N 1.328 121.913 120.400 0.308 0.000 2.411 72 D HA 0.333 4.973 4.640 -0.000 0.000 0.225 72 D C 0.290 176.612 176.300 0.038 0.000 1.156 72 D CA -0.288 53.817 54.000 0.176 0.000 0.874 72 D CB 0.277 41.210 40.800 0.222 0.000 1.034 72 D HN 0.358 nan 8.370 nan 0.000 0.502 76 S N 1.507 117.197 115.700 -0.017 0.000 2.549 76 S HA 0.226 4.695 4.470 -0.000 0.000 0.286 76 S C 0.566 175.165 174.600 -0.002 0.000 1.314 76 S CA 0.188 58.395 58.200 0.010 0.000 1.062 76 S CB 0.661 63.884 63.200 0.037 0.000 0.865 76 S HN 0.338 nan 8.310 nan 0.000 0.498 80 A N 1.771 124.589 122.820 -0.002 0.000 2.483 80 A HA 0.572 4.891 4.320 -0.000 0.000 0.238 80 A C 0.082 177.656 177.584 -0.018 0.000 1.070 80 A CA 0.332 52.361 52.037 -0.014 0.000 0.770 80 A CB 0.258 19.235 19.000 -0.039 0.000 1.008 80 A HN 0.327 nan 8.150 nan 0.000 0.497 81 V N 3.588 123.491 119.914 -0.018 0.000 2.384 81 V HA 0.304 4.423 4.120 -0.000 0.000 0.287 81 V C 0.033 176.110 176.094 -0.028 0.000 1.020 81 V CA -0.475 61.816 62.300 -0.016 0.000 0.850 81 V CB 1.316 33.137 31.823 -0.003 0.000 0.987 81 V HN 0.863 nan 8.190 nan 0.000 0.436 82 K N 4.195 124.576 120.400 -0.031 0.000 2.339 82 K HA 0.722 5.041 4.320 -0.000 0.000 0.264 82 K C -1.234 175.349 176.600 -0.028 0.000 0.986 82 K CA -0.512 55.751 56.287 -0.041 0.000 0.866 82 K CB 2.181 34.651 32.500 -0.049 0.000 1.103 82 K HN 0.456 nan 8.250 nan 0.000 0.441 83 V N 3.298 123.197 119.914 -0.025 0.000 2.604 83 V HA 0.420 4.540 4.120 -0.000 0.000 0.305 83 V C 0.067 176.151 176.094 -0.017 0.000 1.043 83 V CA -1.083 61.208 62.300 -0.015 0.000 0.888 83 V CB 1.853 33.673 31.823 -0.005 0.000 0.995 83 V HN 0.691 nan 8.190 nan 0.000 0.429 84 R N 1.581 122.073 120.500 -0.014 0.000 2.500 84 R HA 0.538 4.878 4.340 -0.000 0.000 0.275 84 R C 0.392 176.687 176.300 -0.008 0.000 1.051 84 R CA -0.302 55.789 56.100 -0.014 0.000 1.088 84 R CB 1.468 31.760 30.300 -0.014 0.000 1.063 84 R HN 0.917 nan 8.270 nan 0.000 0.511 85 S N -0.478 115.216 115.700 -0.009 0.000 2.632 85 S HA 0.134 4.603 4.470 -0.000 0.000 0.267 85 S C 0.984 175.582 174.600 -0.003 0.000 1.276 85 S CA -0.179 58.018 58.200 -0.005 0.000 0.998 85 S CB 1.564 64.758 63.200 -0.009 0.000 0.953 85 S HN 0.778 nan 8.310 nan 0.000 0.547 86 T N -3.073 111.482 114.554 0.001 0.000 2.989 86 T HA 0.322 4.672 4.350 -0.000 0.000 0.250 86 T C 0.126 174.826 174.700 0.001 0.000 0.981 86 T CA -0.079 62.022 62.100 0.002 0.000 0.980 86 T CB -0.269 68.602 68.868 0.006 0.000 1.133 86 T HN 0.950 nan 8.240 nan 0.000 0.489 87 K N 0.357 120.759 120.400 0.002 0.000 2.568 87 K HA 0.664 4.984 4.320 -0.000 0.000 0.273 87 K C -2.203 174.396 176.600 -0.003 0.000 0.951 87 K CA -0.884 55.403 56.287 -0.000 0.000 0.854 87 K CB 2.168 34.671 32.500 0.005 0.000 1.424 87 K HN -0.006 nan 8.250 nan 0.000 0.427 88 V N 2.131 122.038 119.914 -0.012 0.000 2.604 88 V HA 0.501 4.620 4.120 -0.000 0.000 0.305 88 V C -0.844 175.233 176.094 -0.029 0.000 1.043 88 V CA -0.955 61.331 62.300 -0.024 0.000 0.888 88 V CB 1.704 33.501 31.823 -0.043 0.000 0.995 88 V HN 0.741 nan 8.190 nan 0.000 0.429 89 L N 4.083 125.288 121.223 -0.029 0.000 2.388 89 L HA 0.511 4.851 4.340 -0.000 0.000 0.267 89 L C -0.188 176.601 176.870 -0.135 0.000 0.995 89 L CA -0.133 54.684 54.840 -0.039 0.000 0.864 89 L CB 1.310 43.391 42.059 0.037 0.000 1.216 89 L HN 0.779 nan 8.230 nan 0.000 0.430 90 Q N 3.165 122.832 119.800 -0.223 0.000 2.259 90 Q HA 0.515 4.854 4.340 -0.000 0.000 0.249 90 Q C 0.070 175.699 176.000 -0.620 0.000 0.914 90 Q CA -0.495 55.066 55.803 -0.403 0.000 0.904 90 Q CB 1.769 30.329 28.738 -0.297 0.000 1.213 90 Q HN 0.778 nan 8.270 nan 0.000 0.428 91 A N 5.660 127.775 122.820 -1.176 0.000 2.583 91 A HA 0.107 4.427 4.320 -0.000 0.000 0.249 91 A C -2.178 175.088 177.584 -0.529 0.000 1.035 91 A CA -0.693 50.474 52.037 -1.449 0.000 0.777 91 A CB -0.558 17.337 19.000 -1.842 0.000 0.942 91 A HN 0.548 nan 8.150 nan 0.000 0.516 92 P HA 0.201 nan 4.420 nan 0.000 0.262 92 P C 1.132 178.403 177.300 -0.048 0.000 1.182 92 P CA 1.917 64.963 63.100 -0.090 0.000 0.761 92 P CB 0.534 32.238 31.700 0.006 0.000 0.795 93 G N 1.892 110.674 108.800 -0.030 0.000 2.162 93 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.260 93 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.260 93 G C 0.061 174.943 174.900 -0.030 0.000 0.976 93 G CA -0.187 44.902 45.100 -0.019 0.000 0.655 93 G HN 0.600 nan 8.290 nan 0.000 0.533 94 Y N 1.864 122.070 120.300 -0.157 0.000 2.712 94 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 94 Y C 1.096 176.928 175.900 -0.113 0.000 1.225 94 Y CA 1.038 59.039 58.100 -0.166 0.000 1.499 94 Y CB 0.621 38.939 38.460 -0.238 0.000 1.288 94 Y HN 0.329 nan 8.280 nan 0.000 0.575 95 N N 3.062 121.198 118.700 -0.939 0.000 2.261 95 N HA 0.304 5.044 4.740 -0.000 0.000 0.241 95 N C -0.151 174.897 175.510 -0.770 0.000 1.374 95 N CA 0.264 52.905 53.050 -0.681 0.000 0.802 95 N CB 0.370 38.663 38.487 -0.323 0.000 1.339 95 N HN 1.073 nan 8.380 nan 0.000 0.498 101 K N -0.729 119.745 120.400 0.124 0.000 3.012 101 K HA -0.193 4.126 4.320 -0.000 0.000 0.259 101 K C -0.435 176.023 176.600 -0.237 0.000 0.989 101 K CA 0.980 57.072 56.287 -0.325 0.000 0.728 101 K CB -0.654 31.796 32.500 -0.084 0.000 1.260 101 K HN 0.457 nan 8.250 nan 0.000 0.480 102 D N 1.626 121.998 120.400 -0.047 0.000 2.608 102 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 102 D C -0.267 175.991 176.300 -0.070 0.000 1.123 102 D CA -0.120 53.855 54.000 -0.041 0.000 1.030 102 D CB 0.028 40.946 40.800 0.196 0.000 1.093 102 D HN 0.362 nan 8.370 nan 0.000 0.497 103 W N 1.238 122.342 121.300 -0.327 0.000 3.107 103 W HA 0.748 5.408 4.660 -0.000 0.000 0.331 103 W C -1.798 174.564 176.519 -0.261 0.000 1.204 103 W CA -1.386 55.801 57.345 -0.264 0.000 1.184 103 W CB 0.655 29.963 29.460 -0.254 0.000 1.421 103 W HN 0.130 nan 8.180 nan 0.000 0.544 104 A N 2.496 125.392 122.820 0.127 0.000 2.604 104 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 104 A C -2.164 175.509 177.584 0.149 0.000 1.067 104 A CA -0.969 51.065 52.037 -0.004 0.000 0.683 104 A CB 1.753 20.638 19.000 -0.192 0.000 1.281 104 A HN 0.675 nan 8.150 nan 0.000 0.407 105 L N 1.184 122.480 121.223 0.122 0.000 2.346 105 L HA 0.667 5.007 4.340 -0.000 0.000 0.274 105 L C -0.956 175.934 176.870 0.033 0.000 1.007 105 L CA -0.510 54.377 54.840 0.078 0.000 0.818 105 L CB 1.946 44.052 42.059 0.080 0.000 1.284 105 L HN 0.610 nan 8.230 nan 0.000 0.424 106 I N 2.524 123.112 120.570 0.031 0.000 2.439 106 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 106 I C -0.357 175.779 176.117 0.032 0.000 1.021 106 I CA -0.730 60.582 61.300 0.019 0.000 1.091 106 I CB 1.977 39.981 38.000 0.007 0.000 1.242 106 I HN 0.444 nan 8.210 nan 0.000 0.439 107 K N 7.009 127.426 120.400 0.028 0.000 2.322 107 K HA 0.506 4.826 4.320 -0.000 0.000 0.283 107 K C -1.108 175.507 176.600 0.025 0.000 1.042 107 K CA 0.011 56.318 56.287 0.034 0.000 0.958 107 K CB 0.639 33.157 32.500 0.030 0.000 0.984 107 K HN 0.520 nan 8.250 nan 0.000 0.473 108 L N 3.724 124.964 121.223 0.029 0.000 2.344 108 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 108 L C 1.139 178.019 176.870 0.016 0.000 1.035 108 L CA -0.714 54.138 54.840 0.020 0.000 0.807 108 L CB 1.724 43.797 42.059 0.024 0.000 1.237 108 L HN 0.886 nan 8.230 nan 0.000 0.442 109 A N 1.905 124.731 122.820 0.010 0.000 1.969 109 A HA -0.030 4.289 4.320 -0.000 0.000 0.218 109 A C 0.688 178.278 177.584 0.009 0.000 1.169 109 A CA 1.155 53.197 52.037 0.008 0.000 0.635 109 A CB -0.063 18.939 19.000 0.003 0.000 0.810 109 A HN 0.809 nan 8.150 nan 0.000 0.445 110 Q N -0.998 118.808 119.800 0.010 0.000 2.421 110 Q HA 0.433 4.772 4.340 -0.000 0.000 0.280 110 Q C -2.932 173.078 176.000 0.016 0.000 1.085 110 Q CA -2.331 53.478 55.803 0.011 0.000 0.807 110 Q CB 2.649 31.391 28.738 0.007 0.000 1.405 110 Q HN 0.131 nan 8.270 nan 0.000 0.419 111 P HA 0.226 nan 4.420 nan 0.000 0.277 111 P C -0.812 176.501 177.300 0.021 0.000 1.240 111 P CA -0.133 62.980 63.100 0.022 0.000 0.798 111 P CB 1.003 32.715 31.700 0.020 0.000 0.979 112 I N 2.494 123.081 120.570 0.028 0.000 2.304 112 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 112 I C 1.154 177.289 176.117 0.030 0.000 1.018 112 I CA -0.496 60.821 61.300 0.028 0.000 1.260 112 I CB 0.488 38.511 38.000 0.037 0.000 1.390 112 I HN 0.351 nan 8.210 nan 0.000 0.475 119 P HA 0.099 nan 4.420 nan 0.000 0.269 119 P C -0.293 177.095 177.300 0.147 0.000 1.209 119 P CA 0.287 63.450 63.100 0.106 0.000 0.776 119 P CB 0.455 32.240 31.700 0.141 0.000 0.876 120 T N -0.174 114.434 114.554 0.089 0.000 2.912 120 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 120 T C -0.519 174.171 174.700 -0.017 0.000 0.989 120 T CA -0.815 61.312 62.100 0.046 0.000 0.995 120 T CB 0.661 69.496 68.868 -0.055 0.000 1.077 120 T HN 0.175 nan 8.240 nan 0.000 0.531 121 L N 1.253 122.385 121.223 -0.151 0.000 2.298 121 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 121 L C 0.109 176.839 176.870 -0.232 0.000 1.013 121 L CA -0.720 53.898 54.840 -0.370 0.000 0.824 121 L CB 1.023 42.598 42.059 -0.805 0.000 1.221 121 L HN 0.829 nan 8.230 nan 0.000 0.418 122 K N 5.680 125.971 120.400 -0.182 0.000 2.401 122 K HA 0.312 4.632 4.320 -0.000 0.000 0.278 122 K C -0.289 176.264 176.600 -0.078 0.000 1.018 122 K CA -0.321 55.892 56.287 -0.124 0.000 0.981 122 K CB 0.444 32.889 32.500 -0.092 0.000 0.933 122 K HN 0.768 nan 8.250 nan 0.000 0.477 123 I N 0.582 121.148 120.570 -0.008 0.000 2.488 123 I HA 0.451 4.621 4.170 -0.000 0.000 0.299 123 I C -0.174 175.960 176.117 0.028 0.000 0.984 123 I CA -0.988 60.327 61.300 0.026 0.000 1.250 123 I CB 1.774 39.827 38.000 0.090 0.000 1.389 123 I HN 0.573 nan 8.210 nan 0.000 0.488 124 A N 4.252 127.094 122.820 0.036 0.000 2.454 124 A HA 0.512 4.832 4.320 -0.000 0.000 0.260 124 A C 0.519 178.139 177.584 0.059 0.000 1.106 124 A CA 0.017 52.101 52.037 0.078 0.000 0.780 124 A CB -0.239 18.830 19.000 0.116 0.000 1.044 124 A HN 0.906 nan 8.150 nan 0.000 0.498 129 T N -1.742 112.782 114.554 -0.050 0.000 3.145 129 T HA 0.534 4.884 4.350 -0.000 0.000 0.255 129 T C 2.024 176.647 174.700 -0.128 0.000 1.039 129 T CA 0.609 62.676 62.100 -0.055 0.000 0.928 129 T CB -0.270 68.569 68.868 -0.049 0.000 1.029 129 T HN 1.079 nan 8.240 nan 0.000 0.554 130 A N 0.836 123.512 122.820 -0.241 0.000 2.070 130 A HA 0.051 4.370 4.320 -0.000 0.000 0.220 130 A C 1.273 178.510 177.584 -0.578 0.000 1.159 130 A CA 0.825 52.586 52.037 -0.459 0.000 0.656 130 A CB -0.781 17.826 19.000 -0.655 0.000 0.800 130 A HN 0.675 nan 8.150 nan 0.000 0.453 131 Y N -0.788 119.510 120.300 -0.003 0.000 2.555 131 Y HA 0.223 4.773 4.550 -0.001 0.000 0.259 131 Y C 0.389 176.338 175.900 0.082 0.000 1.179 131 Y CA -0.887 57.238 58.100 0.042 0.000 1.230 131 Y CB -0.095 38.408 38.460 0.072 0.000 1.146 131 Y HN 0.165 nan 8.280 nan 0.000 0.526 132 N N 2.771 121.506 118.700 0.059 0.000 3.243 132 N HA 0.058 4.798 4.740 -0.000 0.000 0.310 132 N C -0.330 174.998 175.510 -0.303 0.000 1.313 132 N CA 0.064 53.129 53.050 0.025 0.000 1.204 132 N CB -0.375 38.096 38.487 -0.026 0.000 1.483 132 N HN 0.587 nan 8.380 nan 0.000 0.553 133 Q N -2.367 117.358 119.800 -0.125 0.000 2.804 133 Q HA 0.572 4.912 4.340 -0.000 0.000 0.302 133 Q C -0.072 175.738 176.000 -0.317 0.000 0.885 133 Q CA -0.934 54.568 55.803 -0.501 0.000 0.759 133 Q CB 0.882 29.371 28.738 -0.416 0.000 1.465 133 Q HN 0.092 nan 8.270 nan 0.000 0.432 134 G N 0.174 108.782 108.800 -0.321 0.000 2.568 134 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.222 134 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.222 134 G C -0.858 173.730 174.900 -0.521 0.000 1.321 134 G CA -0.289 44.639 45.100 -0.287 0.000 0.893 134 G HN 0.821 nan 8.290 nan 0.000 0.569 135 T N 1.403 115.741 114.554 -0.359 0.000 2.767 135 T HA 0.618 4.967 4.350 -0.000 0.000 0.284 135 T C 0.076 174.600 174.700 -0.293 0.000 0.973 135 T CA 0.068 61.960 62.100 -0.347 0.000 0.996 135 T CB 0.549 69.342 68.868 -0.126 0.000 0.927 135 T HN 0.457 nan 8.240 nan 0.000 0.456 136 F N 0.968 120.886 119.950 -0.052 0.000 2.411 136 F HA 0.590 5.116 4.527 -0.001 0.000 0.324 136 F C 1.142 176.771 175.800 -0.285 0.000 1.086 136 F CA -1.074 56.826 58.000 -0.167 0.000 1.028 136 F CB 1.391 40.250 39.000 -0.235 0.000 1.284 136 F HN 0.295 nan 8.300 nan 0.000 0.501 137 T N 1.385 115.717 114.554 -0.369 0.000 2.861 137 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 137 T C -0.888 173.206 174.700 -1.010 0.000 1.003 137 T CA -0.703 60.973 62.100 -0.706 0.000 0.977 137 T CB 1.787 70.050 68.868 -1.007 0.000 0.996 137 T HN 0.523 nan 8.240 nan 0.000 0.448 138 V N -0.735 118.829 119.914 -0.583 0.000 3.102 138 V HA 1.094 5.213 4.120 -0.000 0.000 0.312 138 V C -0.860 175.084 176.094 -0.249 0.000 1.135 138 V CA -1.310 60.777 62.300 -0.354 0.000 1.022 138 V CB 1.501 33.272 31.823 -0.086 0.000 1.056 138 V HN 1.245 nan 8.190 nan 0.000 0.436 139 A N 0.427 123.176 122.820 -0.119 0.000 2.589 139 A HA 1.058 5.378 4.320 -0.000 0.000 0.296 139 A C -0.220 177.285 177.584 -0.132 0.000 1.062 139 A CA -0.023 51.930 52.037 -0.139 0.000 0.686 139 A CB 1.493 20.389 19.000 -0.174 0.000 1.282 139 A HN 2.599 nan 8.150 nan 0.000 0.404 140 G N -0.698 107.954 108.800 -0.246 0.000 2.356 140 G HA2 0.447 4.407 3.960 -0.000 0.000 0.294 140 G HA3 0.447 4.407 3.960 -0.000 0.000 0.294 140 G C -0.851 173.909 174.900 -0.232 0.000 1.423 140 G CA -0.463 44.525 45.100 -0.186 0.000 0.806 140 G HN 0.799 nan 8.290 nan 0.000 0.527 141 W N 1.084 122.413 121.300 0.048 0.000 3.102 141 W HA 0.373 5.032 4.660 -0.001 0.000 0.401 141 W C 1.038 177.576 176.519 0.032 0.000 1.070 141 W CA -0.160 57.208 57.345 0.039 0.000 1.921 141 W CB 0.976 30.448 29.460 0.021 0.000 1.118 141 W HN 0.782 nan 8.180 nan 0.000 0.647 142 G N 0.782 109.704 108.800 0.204 0.000 2.621 142 G HA2 0.406 4.365 3.960 -0.000 0.000 0.271 142 G HA3 0.406 4.365 3.960 -0.000 0.000 0.271 142 G C 0.022 174.983 174.900 0.102 0.000 1.236 142 G CA -0.455 44.728 45.100 0.138 0.000 0.958 142 G HN 0.058 nan 8.290 nan 0.000 0.512 143 A N -0.057 122.810 122.820 0.077 0.000 2.520 143 A HA 0.258 4.578 4.320 -0.000 0.000 0.235 143 A C 1.106 178.719 177.584 0.049 0.000 1.065 143 A CA 0.334 52.407 52.037 0.059 0.000 0.764 143 A CB 0.110 19.137 19.000 0.045 0.000 1.002 143 A HN 0.843 nan 8.150 nan 0.000 0.502 144 N N 0.515 119.242 118.700 0.045 0.000 2.238 144 N HA 0.122 4.861 4.740 -0.000 0.000 0.222 144 N C -0.102 175.425 175.510 0.028 0.000 1.133 144 N CA -0.090 52.982 53.050 0.036 0.000 0.854 144 N CB 0.069 38.580 38.487 0.040 0.000 1.041 144 N HN 0.782 nan 8.380 nan 0.000 0.510 145 R N -1.618 118.897 120.500 0.025 0.000 2.664 145 R HA 0.346 4.686 4.340 -0.000 0.000 0.266 145 R C -1.151 175.155 176.300 0.010 0.000 1.046 145 R CA -0.769 55.341 56.100 0.015 0.000 0.885 145 R CB 1.144 31.453 30.300 0.015 0.000 1.254 145 R HN -0.101 nan 8.270 nan 0.000 0.465 149 G N 0.774 109.584 108.800 0.017 0.000 2.547 149 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 149 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 149 G C 0.604 175.522 174.900 0.030 0.000 1.211 149 G CA 0.554 45.668 45.100 0.024 0.000 0.950 149 G HN 0.978 nan 8.290 nan 0.000 0.504 150 S N -0.367 115.353 115.700 0.033 0.000 2.681 150 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 150 S C 0.062 174.691 174.600 0.050 0.000 1.209 150 S CA -0.708 57.513 58.200 0.035 0.000 0.988 150 S CB 1.146 64.364 63.200 0.030 0.000 1.006 150 S HN 0.554 nan 8.310 nan 0.000 0.558 151 Q N 0.901 120.732 119.800 0.052 0.000 2.417 151 Q HA 0.291 4.631 4.340 -0.000 0.000 0.241 151 Q C -0.205 175.851 176.000 0.094 0.000 1.008 151 Q CA -0.082 55.768 55.803 0.079 0.000 0.901 151 Q CB 0.290 29.067 28.738 0.065 0.000 1.259 151 Q HN 0.635 nan 8.270 nan 0.000 0.489 152 Q N 1.131 121.024 119.800 0.154 0.000 2.230 152 Q HA 0.200 4.539 4.340 -0.000 0.000 0.253 152 Q C 0.780 176.902 176.000 0.205 0.000 0.919 152 Q CA -0.134 55.776 55.803 0.178 0.000 0.908 152 Q CB 1.538 30.394 28.738 0.197 0.000 1.245 152 Q HN 0.619 nan 8.270 nan 0.000 0.437 153 R N 1.620 122.166 120.500 0.077 0.000 2.093 153 R HA -0.003 4.337 4.340 -0.000 0.000 0.224 153 R C -0.302 175.940 176.300 -0.096 0.000 1.101 153 R CA 0.953 56.976 56.100 -0.128 0.000 0.979 153 R CB 0.404 30.462 30.300 -0.404 0.000 0.877 153 R HN 0.438 nan 8.270 nan 0.000 0.441 154 Y N 0.589 121.045 120.300 0.260 0.000 2.360 154 Y HA 0.258 4.808 4.550 -0.000 0.000 0.337 154 Y C -0.211 175.710 175.900 0.035 0.000 1.039 154 Y CA -1.421 56.804 58.100 0.209 0.000 1.109 154 Y CB 1.299 39.814 38.460 0.092 0.000 1.201 154 Y HN -0.068 nan 8.280 nan 0.000 0.458 155 L N 4.469 125.667 121.223 -0.042 0.000 2.499 155 L HA 0.163 4.502 4.340 -0.000 0.000 0.273 155 L C -0.987 175.717 176.870 -0.276 0.000 1.195 155 L CA 0.530 54.953 54.840 -0.696 0.000 0.882 155 L CB -0.221 41.404 42.059 -0.724 0.000 1.133 155 L HN 0.527 nan 8.230 nan 0.000 0.483 156 L N 5.919 126.973 121.223 -0.282 0.000 2.334 156 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 156 L C -0.301 176.511 176.870 -0.096 0.000 1.013 156 L CA -0.906 53.868 54.840 -0.109 0.000 0.816 156 L CB 1.681 43.710 42.059 -0.050 0.000 1.278 156 L HN 0.696 nan 8.230 nan 0.000 0.431 157 K N 1.709 122.099 120.400 -0.017 0.000 2.395 157 K HA 0.983 5.303 4.320 -0.000 0.000 0.247 157 K C -1.422 175.177 176.600 -0.001 0.000 0.973 157 K CA -0.818 55.471 56.287 0.004 0.000 0.828 157 K CB 2.785 35.391 32.500 0.177 0.000 1.272 157 K HN 0.602 nan 8.250 nan 0.000 0.439 158 A N 1.438 124.235 122.820 -0.039 0.000 2.612 158 A HA 0.444 4.763 4.320 -0.000 0.000 0.293 158 A C -1.791 175.758 177.584 -0.058 0.000 1.075 158 A CA -1.102 50.920 52.037 -0.024 0.000 0.680 158 A CB 1.389 20.383 19.000 -0.011 0.000 1.279 158 A HN 0.868 nan 8.150 nan 0.000 0.411 159 N N -0.244 118.440 118.700 -0.026 0.000 2.400 159 N HA 0.574 5.314 4.740 -0.000 0.000 0.288 159 N C -0.906 174.592 175.510 -0.020 0.000 1.024 159 N CA -0.573 52.457 53.050 -0.034 0.000 0.894 159 N CB 2.246 40.732 38.487 -0.002 0.000 1.173 159 N HN 0.714 nan 8.380 nan 0.000 0.487 160 V N 0.631 120.533 119.914 -0.019 0.000 2.577 160 V HA 0.626 4.746 4.120 -0.000 0.000 0.303 160 V C -2.803 173.273 176.094 -0.030 0.000 1.042 160 V CA -2.644 59.660 62.300 0.008 0.000 0.872 160 V CB 1.700 33.561 31.823 0.063 0.000 0.998 160 V HN 0.460 nan 8.190 nan 0.000 0.423 161 P HA 0.277 nan 4.420 nan 0.000 0.275 161 P C -0.507 176.738 177.300 -0.091 0.000 1.228 161 P CA -0.212 62.810 63.100 -0.130 0.000 0.786 161 P CB 0.355 32.012 31.700 -0.071 0.000 0.927 162 F N 3.489 123.212 119.950 -0.377 0.000 2.563 162 F HA 0.204 4.730 4.527 -0.000 0.000 0.363 162 F C -0.601 175.192 175.800 -0.012 0.000 1.123 162 F CA 0.383 58.305 58.000 -0.131 0.000 1.307 162 F CB 0.347 39.227 39.000 -0.201 0.000 1.115 162 F HN -0.007 nan 8.300 nan 0.000 0.592 163 V N 6.213 125.614 119.914 -0.855 0.000 2.487 163 V HA 0.281 4.400 4.120 -0.000 0.000 0.298 163 V C -0.278 175.159 176.094 -1.095 0.000 1.028 163 V CA -0.645 61.249 62.300 -0.677 0.000 0.860 163 V CB 1.487 33.136 31.823 -0.290 0.000 0.991 163 V HN 1.009 nan 8.190 nan 0.000 0.427 164 S N 2.519 117.827 115.700 -0.653 0.000 2.576 164 S HA -0.009 4.461 4.470 -0.000 0.000 0.272 164 S C 1.111 175.619 174.600 -0.153 0.000 1.352 164 S CA 0.350 58.370 58.200 -0.301 0.000 1.021 164 S CB 0.694 63.899 63.200 0.010 0.000 0.887 164 S HN 0.885 nan 8.310 nan 0.000 0.542 165 D N 1.625 122.032 120.400 0.012 0.000 2.117 165 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 165 D C 2.028 178.349 176.300 0.034 0.000 0.987 165 D CA 1.577 55.605 54.000 0.047 0.000 0.829 165 D CB -0.499 40.361 40.800 0.100 0.000 0.961 165 D HN 0.715 nan 8.370 nan 0.000 0.460 166 A N 1.267 124.105 122.820 0.029 0.000 1.865 166 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 166 A C 2.524 180.102 177.584 -0.010 0.000 1.191 166 A CA 2.718 54.766 52.037 0.018 0.000 0.623 166 A CB -1.040 17.971 19.000 0.019 0.000 0.826 166 A HN 0.367 nan 8.150 nan 0.000 0.444 167 A N -1.469 121.327 122.820 -0.039 0.000 1.902 167 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 167 A C 2.387 179.923 177.584 -0.081 0.000 1.181 167 A CA 1.703 53.698 52.037 -0.070 0.000 0.623 167 A CB -1.370 17.575 19.000 -0.091 0.000 0.818 167 A HN 0.697 nan 8.150 nan 0.000 0.443 168 c N -1.005 117.564 118.600 -0.052 0.000 2.440 168 c HA -0.021 4.548 4.570 -0.000 0.000 0.278 168 c C 2.812 176.936 174.090 0.056 0.000 1.295 168 c CA 1.325 57.657 56.329 0.005 0.000 1.738 168 c CB -1.240 41.309 42.510 0.066 0.000 1.987 168 c HN 0.683 nan 8.230 nan 0.000 0.492 169 R N 0.718 121.256 120.500 0.063 0.000 2.148 169 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 169 R C 2.320 178.636 176.300 0.027 0.000 1.088 169 R CA 1.727 57.882 56.100 0.091 0.000 0.985 169 R CB -0.179 30.169 30.300 0.082 0.000 0.880 169 R HN 0.727 nan 8.270 nan 0.000 0.451 170 S N -0.566 115.115 115.700 -0.033 0.000 2.419 170 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 170 S C 1.881 176.405 174.600 -0.126 0.000 1.016 170 S CA 0.924 59.084 58.200 -0.067 0.000 0.974 170 S CB 0.073 63.222 63.200 -0.085 0.000 0.786 170 S HN 0.415 nan 8.310 nan 0.000 0.492 171 A N 0.231 122.921 122.820 -0.216 0.000 1.901 171 A HA 0.353 4.673 4.320 -0.000 0.000 0.210 171 A C 1.644 179.076 177.584 -0.254 0.000 1.208 171 A CA 0.540 52.330 52.037 -0.412 0.000 0.644 171 A CB -0.529 17.992 19.000 -0.798 0.000 0.863 171 A HN 0.577 nan 8.150 nan 0.000 0.454 172 Y N -0.281 120.111 120.300 0.152 0.000 2.449 172 Y HA 0.385 4.934 4.550 -0.001 0.000 0.254 172 Y C 1.906 177.894 175.900 0.147 0.000 1.140 172 Y CA -0.249 57.979 58.100 0.213 0.000 1.272 172 Y CB -0.529 38.138 38.460 0.346 0.000 1.114 172 Y HN 0.471 nan 8.280 nan 0.000 0.525 173 G N 1.365 110.293 108.800 0.214 0.000 2.614 173 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.303 173 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.303 173 G C 1.072 176.065 174.900 0.155 0.000 1.270 173 G CA 0.673 45.859 45.100 0.142 0.000 0.988 173 G HN 0.343 nan 8.290 nan 0.000 0.551 174 N N 1.463 120.225 118.700 0.104 0.000 2.519 174 N HA -0.049 4.690 4.740 -0.000 0.000 0.186 174 N C 2.015 177.575 175.510 0.084 0.000 1.062 174 N CA 1.457 54.556 53.050 0.082 0.000 0.910 174 N CB -0.231 38.282 38.487 0.043 0.000 0.958 174 N HN 0.774 nan 8.380 nan 0.000 0.445 175 E N 0.037 120.304 120.200 0.112 0.000 2.204 175 E HA -0.113 4.236 4.350 -0.000 0.000 0.194 175 E C 0.981 177.682 176.600 0.169 0.000 0.989 175 E CA 0.235 56.666 56.400 0.052 0.000 0.824 175 E CB 0.111 29.828 29.700 0.028 0.000 0.756 175 E HN 0.180 nan 8.360 nan 0.000 0.477 176 L N 0.094 121.494 121.223 0.296 0.000 2.776 176 L HA 0.301 4.640 4.340 -0.000 0.000 0.165 176 L C -0.391 176.613 176.870 0.223 0.000 1.145 176 L CA 0.138 55.179 54.840 0.335 0.000 1.230 176 L CB 0.265 42.513 42.059 0.314 0.000 2.044 176 L HN -0.088 nan 8.230 nan 0.000 0.484 177 A N -0.132 122.770 122.820 0.136 0.000 2.414 177 A HA 0.559 4.878 4.320 -0.000 0.000 0.306 177 A C -0.064 177.585 177.584 0.108 0.000 1.054 177 A CA -0.048 52.059 52.037 0.116 0.000 0.724 177 A CB 1.036 20.089 19.000 0.090 0.000 1.267 177 A HN 0.751 nan 8.150 nan 0.000 0.418 178 N N 0.412 119.171 118.700 0.098 0.000 2.900 178 N HA -0.174 4.566 4.740 -0.000 0.000 0.240 178 N C 0.505 176.047 175.510 0.054 0.000 0.953 178 N CA 2.177 55.263 53.050 0.060 0.000 0.950 178 N CB -0.564 37.936 38.487 0.022 0.000 1.102 178 N HN 0.893 nan 8.380 nan 0.000 0.593 179 E N 0.145 120.440 120.200 0.158 0.000 2.539 179 E HA 0.169 4.519 4.350 -0.000 0.000 0.215 179 E C -0.419 176.408 176.600 0.379 0.000 0.965 179 E CA 0.132 56.715 56.400 0.304 0.000 1.019 179 E CB 0.708 30.678 29.700 0.450 0.000 1.059 179 E HN 0.351 nan 8.360 nan 0.000 0.496 180 E N 1.042 121.405 120.200 0.271 0.000 2.272 180 E HA 0.476 4.825 4.350 -0.000 0.000 0.269 180 E C -1.338 175.384 176.600 0.203 0.000 0.877 180 E CA -0.462 56.090 56.400 0.253 0.000 0.755 180 E CB 3.030 32.884 29.700 0.257 0.000 1.192 180 E HN -0.025 nan 8.360 nan 0.000 0.422 181 I N 1.899 122.592 120.570 0.205 0.000 2.569 181 I HA 0.488 4.658 4.170 -0.000 0.000 0.296 181 I C -1.069 175.169 176.117 0.202 0.000 1.028 181 I CA -0.590 60.834 61.300 0.206 0.000 1.082 181 I CB 0.931 39.060 38.000 0.214 0.000 1.264 181 I HN 0.639 nan 8.210 nan 0.000 0.429 182 c N 5.677 124.341 118.600 0.108 0.000 2.470 182 c HA 1.008 5.578 4.570 -0.000 0.000 0.341 182 c C 0.155 174.290 174.090 0.075 0.000 1.190 182 c CA -0.302 56.094 56.329 0.112 0.000 1.904 182 c CB 0.905 43.419 42.510 0.008 0.000 2.354 182 c HN 0.879 nan 8.230 nan 0.000 0.509 183 A N 0.727 123.663 122.820 0.193 0.000 2.612 183 A HA 0.988 5.308 4.320 -0.000 0.000 0.293 183 A C -0.246 177.429 177.584 0.152 0.000 1.075 183 A CA 0.353 52.482 52.037 0.154 0.000 0.680 183 A CB 1.079 20.186 19.000 0.178 0.000 1.279 183 A HN 2.482 nan 8.150 nan 0.000 0.411 184 G N -0.510 108.337 108.800 0.078 0.000 2.255 184 G HA2 0.449 4.409 3.960 -0.000 0.000 0.216 184 G HA3 0.449 4.409 3.960 -0.000 0.000 0.216 184 G C 0.927 175.835 174.900 0.013 0.000 1.307 184 G CA 1.059 46.195 45.100 0.060 0.000 1.162 184 G HN 2.587 nan 8.290 nan 0.000 0.494 185 T N -1.498 113.042 114.554 -0.023 0.000 8.104 185 T HA 0.151 4.501 4.350 -0.000 0.000 0.398 185 T C 2.866 177.568 174.700 0.002 0.000 1.385 185 T CA 2.221 64.315 62.100 -0.010 0.000 2.459 185 T CB -1.711 67.153 68.868 -0.007 0.000 2.970 185 T HN 2.910 nan 8.240 nan 0.000 1.308 186 G N 1.081 109.884 108.800 0.005 0.000 2.594 186 G HA2 0.179 4.138 3.960 -0.000 0.000 0.297 186 G HA3 0.179 4.138 3.960 -0.000 0.000 0.297 186 G C 1.417 176.329 174.900 0.020 0.000 1.273 186 G CA 1.369 46.481 45.100 0.021 0.000 0.974 186 G HN 2.273 nan 8.290 nan 0.000 0.552 187 G N -3.700 105.114 108.800 0.024 0.000 2.299 187 G HA2 0.060 4.019 3.960 -0.000 0.000 0.237 187 G HA3 0.060 4.019 3.960 -0.000 0.000 0.237 187 G C 0.416 175.329 174.900 0.022 0.000 1.027 187 G CA 1.165 46.276 45.100 0.019 0.000 0.619 187 G HN 2.093 nan 8.290 nan 0.000 0.513 188 V N 1.177 121.107 119.914 0.027 0.000 2.482 188 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 188 V C -0.836 175.285 176.094 0.045 0.000 1.026 188 V CA -0.058 62.259 62.300 0.029 0.000 0.856 188 V CB 1.797 33.634 31.823 0.023 0.000 1.001 188 V HN 0.490 nan 8.190 nan 0.000 0.424 189 D N 5.023 125.451 120.400 0.046 0.000 2.734 189 D HA 0.410 5.050 4.640 -0.000 0.000 0.224 189 D C -3.112 173.216 176.300 0.046 0.000 1.222 189 D CA -0.877 53.160 54.000 0.061 0.000 0.761 189 D CB 3.145 43.978 40.800 0.054 0.000 1.569 189 D HN 0.200 nan 8.370 nan 0.000 0.477 190 P HA 0.236 nan 4.420 nan 0.000 0.271 190 P C -0.577 176.733 177.300 0.017 0.000 1.233 190 P CA -0.375 62.744 63.100 0.031 0.000 0.789 190 P CB 0.720 32.432 31.700 0.020 0.000 0.951 191 c N 0.167 118.785 118.600 0.029 0.000 3.311 191 c HA 0.334 4.904 4.570 -0.000 0.000 0.366 191 c C -0.610 173.510 174.090 0.050 0.000 1.694 191 c CA -0.421 55.927 56.329 0.032 0.000 1.244 191 c CB 1.040 43.568 42.510 0.030 0.000 2.038 191 c HN 0.600 nan 8.230 nan 0.000 0.436 192 Q N 0.457 120.287 119.800 0.050 0.000 2.320 192 Q HA 0.358 4.698 4.340 -0.000 0.000 0.311 192 Q C 0.980 177.025 176.000 0.075 0.000 1.083 192 Q CA 1.785 57.626 55.803 0.064 0.000 1.001 192 Q CB -0.091 28.677 28.738 0.050 0.000 1.074 192 Q HN 1.552 nan 8.270 nan 0.000 0.379 193 G N 3.867 112.721 108.800 0.090 0.000 2.218 193 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 193 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 193 G C 0.303 175.277 174.900 0.124 0.000 0.994 193 G CA 0.167 45.326 45.100 0.100 0.000 0.637 193 G HN 0.726 nan 8.290 nan 0.000 0.505 194 D N 0.908 121.373 120.400 0.109 0.000 2.367 194 D HA 0.213 4.853 4.640 -0.000 0.000 0.207 194 D C 1.306 177.666 176.300 0.098 0.000 1.034 194 D CA 0.572 54.639 54.000 0.111 0.000 0.861 194 D CB 0.268 41.116 40.800 0.079 0.000 0.943 194 D HN 0.342 nan 8.370 nan 0.000 0.515 195 S N -0.472 115.283 115.700 0.091 0.000 2.558 195 S HA 0.299 4.768 4.470 -0.000 0.000 0.287 195 S C 1.581 176.188 174.600 0.012 0.000 1.321 195 S CA 0.851 59.092 58.200 0.070 0.000 1.048 195 S CB 1.033 64.296 63.200 0.104 0.000 0.844 195 S HN 0.471 nan 8.310 nan 0.000 0.512 196 G N 1.811 110.617 108.800 0.009 0.000 2.268 196 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.240 196 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.240 196 G C 0.431 175.382 174.900 0.085 0.000 1.010 196 G CA -0.074 45.032 45.100 0.011 0.000 0.618 196 G HN 1.158 nan 8.290 nan 0.000 0.516 197 G N 1.518 110.388 108.800 0.117 0.000 2.544 197 G HA2 0.535 4.495 3.960 -0.000 0.000 0.242 197 G HA3 0.535 4.495 3.960 -0.000 0.000 0.242 197 G C -1.785 173.213 174.900 0.163 0.000 1.247 197 G CA 0.006 45.199 45.100 0.154 0.000 0.840 197 G HN 0.410 nan 8.290 nan 0.000 0.578 198 P HA 0.254 nan 4.420 nan 0.000 0.282 198 P C -0.704 176.716 177.300 0.201 0.000 1.249 198 P CA -0.471 62.739 63.100 0.183 0.000 0.806 198 P CB 1.616 33.401 31.700 0.142 0.000 0.984 199 M N 4.951 124.579 119.600 0.046 0.000 2.227 199 M HA 0.551 5.031 4.480 -0.000 0.000 0.335 199 M C -1.414 174.759 176.300 -0.211 0.000 1.053 199 M CA -0.647 54.504 55.300 -0.247 0.000 0.973 199 M CB 0.481 32.761 32.600 -0.535 0.000 1.623 199 M HN 0.336 nan 8.290 nan 0.000 0.434 200 F N 2.147 121.947 119.950 -0.250 0.000 2.692 200 F HA 0.914 5.441 4.527 -0.001 0.000 0.320 200 F C -1.252 174.593 175.800 0.075 0.000 1.123 200 F CA -1.105 56.800 58.000 -0.158 0.000 0.961 200 F CB 1.186 40.039 39.000 -0.245 0.000 1.383 200 F HN 0.709 nan 8.300 nan 0.000 0.483 201 R N -0.412 120.371 120.500 0.472 0.000 2.741 201 R HA 0.499 4.839 4.340 -0.000 0.000 0.274 201 R C -1.784 174.832 176.300 0.526 0.000 1.029 201 R CA -1.365 55.091 56.100 0.593 0.000 0.880 201 R CB 0.921 31.490 30.300 0.450 0.000 1.264 201 R HN 0.361 nan 8.270 nan 0.000 0.465 202 K N 1.273 121.844 120.400 0.286 0.000 2.298 202 K HA 0.066 4.386 4.320 -0.000 0.000 0.280 202 K C -0.274 176.224 176.600 -0.170 0.000 1.032 202 K CA 0.112 56.369 56.287 -0.050 0.000 0.958 202 K CB 1.026 33.414 32.500 -0.186 0.000 0.978 202 K HN 0.756 nan 8.250 nan 0.000 0.472 203 D N 1.492 121.698 120.400 -0.323 0.000 2.397 203 D HA -0.017 4.623 4.640 -0.000 0.000 0.262 203 D C 0.635 176.864 176.300 -0.118 0.000 1.323 203 D CA 0.563 54.206 54.000 -0.593 0.000 0.999 203 D CB -0.851 39.562 40.800 -0.644 0.000 0.971 203 D HN 0.360 nan 8.370 nan 0.000 0.338 204 A N 0.146 122.948 122.820 -0.030 0.000 2.610 204 A HA -0.301 4.019 4.320 -0.000 0.000 0.328 204 A C 0.781 178.315 177.584 -0.084 0.000 1.522 204 A CA 1.966 53.976 52.037 -0.044 0.000 1.053 204 A CB -2.296 16.683 19.000 -0.036 0.000 0.907 204 A HN 0.708 nan 8.150 nan 0.000 0.438 205 D N -1.708 118.626 120.400 -0.110 0.000 2.751 205 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 205 D C -0.121 176.038 176.300 -0.235 0.000 1.149 205 D CA 1.981 55.878 54.000 -0.171 0.000 0.682 205 D CB -1.016 39.701 40.800 -0.138 0.000 1.068 205 D HN 0.856 nan 8.370 nan 0.000 0.429 206 E N -0.553 119.516 120.200 -0.219 0.000 2.248 206 E HA 0.334 4.684 4.350 -0.000 0.000 0.267 206 E C -0.257 176.254 176.600 -0.149 0.000 0.877 206 E CA -0.977 55.303 56.400 -0.198 0.000 0.759 206 E CB 0.749 30.387 29.700 -0.102 0.000 1.182 206 E HN 0.203 nan 8.360 nan 0.000 0.418 207 W N 3.055 124.349 121.300 -0.009 0.000 2.193 207 W HA 0.222 4.881 4.660 -0.000 0.000 0.338 207 W C 0.342 176.775 176.519 -0.143 0.000 1.310 207 W CA -0.090 57.245 57.345 -0.017 0.000 1.243 207 W CB 0.398 29.829 29.460 -0.048 0.000 1.165 207 W HN 0.281 nan 8.180 nan 0.000 0.566 208 I N 2.018 122.687 120.570 0.165 0.000 2.686 208 I HA 0.129 4.299 4.170 -0.000 0.000 0.295 208 I C -0.757 175.378 176.117 0.029 0.000 1.114 208 I CA -1.018 60.273 61.300 -0.015 0.000 1.038 208 I CB 1.886 39.792 38.000 -0.157 0.000 1.238 208 I HN 0.359 nan 8.210 nan 0.000 0.420 209 Q N 5.385 125.165 119.800 -0.033 0.000 2.314 209 Q HA 0.309 4.649 4.340 -0.000 0.000 0.257 209 Q C 0.111 176.098 176.000 -0.022 0.000 0.975 209 Q CA -0.373 55.419 55.803 -0.018 0.000 0.933 209 Q CB 1.392 30.097 28.738 -0.056 0.000 1.195 209 Q HN 0.693 nan 8.270 nan 0.000 0.426 210 V N 0.725 120.588 119.914 -0.086 0.000 3.661 210 V HA 0.564 4.684 4.120 -0.000 0.000 0.271 210 V C 0.443 176.450 176.094 -0.145 0.000 1.315 210 V CA 0.665 62.888 62.300 -0.129 0.000 1.072 210 V CB 0.538 32.210 31.823 -0.253 0.000 0.830 210 V HN 0.600 nan 8.190 nan 0.000 0.443 211 G N -0.234 108.477 108.800 -0.148 0.000 2.684 211 G HA2 0.742 4.701 3.960 -0.000 0.000 0.290 211 G HA3 0.742 4.701 3.960 -0.000 0.000 0.290 211 G C -1.731 173.222 174.900 0.088 0.000 1.425 211 G CA -0.839 44.237 45.100 -0.038 0.000 0.822 211 G HN 0.173 nan 8.290 nan 0.000 0.482 212 I N 0.797 121.494 120.570 0.211 0.000 2.478 212 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 212 I C 0.002 176.273 176.117 0.256 0.000 1.042 212 I CA -1.026 60.398 61.300 0.207 0.000 1.067 212 I CB 2.268 40.359 38.000 0.153 0.000 1.233 212 I HN 0.168 nan 8.210 nan 0.000 0.431 213 V N 4.974 125.024 119.914 0.226 0.000 2.539 213 V HA -0.085 4.035 4.120 -0.000 0.000 0.300 213 V C 0.980 177.090 176.094 0.026 0.000 1.019 213 V CA 0.932 63.236 62.300 0.008 0.000 1.160 213 V CB 0.735 32.582 31.823 0.039 0.000 0.901 213 V HN 0.988 nan 8.190 nan 0.000 0.481 214 S N 5.057 120.714 115.700 -0.071 0.000 2.979 214 S HA 0.327 4.797 4.470 -0.000 0.000 0.243 214 S C -0.003 174.747 174.600 0.250 0.000 1.036 214 S CA 0.164 58.481 58.200 0.196 0.000 0.846 214 S CB 0.519 63.871 63.200 0.253 0.000 0.806 214 S HN 0.906 nan 8.310 nan 0.000 0.568 215 W N -0.418 120.785 121.300 -0.163 0.000 2.881 215 W HA 0.591 5.251 4.660 -0.000 0.000 0.380 215 W C -0.613 175.794 176.519 -0.187 0.000 1.170 215 W CA -0.457 56.783 57.345 -0.175 0.000 1.171 215 W CB 0.238 29.576 29.460 -0.204 0.000 1.464 215 W HN 0.536 nan 8.180 nan 0.000 0.574 216 G N -0.335 108.554 108.800 0.149 0.000 2.368 216 G HA2 0.415 4.375 3.960 -0.000 0.000 0.293 216 G HA3 0.415 4.375 3.960 -0.000 0.000 0.293 216 G C -2.739 172.364 174.900 0.338 0.000 1.467 216 G CA -0.977 44.144 45.100 0.035 0.000 0.804 216 G HN 0.946 nan 8.290 nan 0.000 0.535 220 c N -0.349 118.220 118.600 -0.051 0.000 2.642 220 c HA 0.731 5.301 4.570 -0.000 0.000 0.344 220 c C 0.991 175.090 174.090 0.014 0.000 1.110 220 c CA 0.576 56.905 56.329 -0.000 0.000 1.298 220 c CB 0.370 42.880 42.510 -0.000 0.000 1.827 220 c HN 2.541 nan 8.230 nan 0.000 0.467 221 A N 2.467 125.311 122.820 0.040 0.000 2.826 221 A HA -0.225 4.095 4.320 -0.000 0.000 0.274 221 A C 1.066 178.680 177.584 0.050 0.000 1.443 221 A CA 1.839 53.903 52.037 0.044 0.000 0.833 221 A CB -1.423 17.595 19.000 0.029 0.000 1.023 221 A HN 0.945 nan 8.150 nan 0.000 0.600 222 R N -1.226 119.322 120.500 0.080 0.000 1.121 222 R HA 0.458 4.798 4.340 -0.000 0.000 0.083 222 R C 2.050 178.423 176.300 0.122 0.000 1.153 222 R CA 0.079 56.243 56.100 0.107 0.000 2.054 222 R CB -0.726 29.667 30.300 0.155 0.000 0.854 222 R HN 1.338 nan 8.270 nan 0.000 0.703 223 G N 0.205 108.897 108.800 -0.179 0.000 2.296 223 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.284 223 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.284 223 G C -0.273 174.145 174.900 -0.803 0.000 1.014 223 G CA 1.551 46.371 45.100 -0.467 0.000 0.686 223 G HN 0.445 nan 8.290 nan 0.000 0.540 224 Y N 0.848 121.116 120.300 -0.053 0.000 2.609 224 Y HA 0.402 4.952 4.550 -0.000 0.000 0.350 224 Y C -1.955 173.980 175.900 0.059 0.000 1.050 224 Y CA -2.410 55.661 58.100 -0.048 0.000 1.290 224 Y CB 1.564 40.114 38.460 0.150 0.000 1.094 224 Y HN 0.008 nan 8.280 nan 0.000 0.583 225 P HA 0.166 nan 4.420 nan 0.000 0.272 225 P C 0.557 177.954 177.300 0.161 0.000 1.240 225 P CA -0.138 63.039 63.100 0.129 0.000 0.791 225 P CB 1.201 32.934 31.700 0.056 0.000 0.978 226 G N -0.205 108.646 108.800 0.085 0.000 2.467 226 G HA2 0.445 4.404 3.960 -0.000 0.000 0.257 226 G HA3 0.445 4.404 3.960 -0.000 0.000 0.257 226 G C -0.640 174.124 174.900 -0.227 0.000 1.227 226 G CA -0.376 44.658 45.100 -0.109 0.000 0.835 226 G HN 0.333 nan 8.290 nan 0.000 0.556 227 V N 1.642 121.150 119.914 -0.677 0.000 2.513 227 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 227 V C -0.904 174.796 176.094 -0.657 0.000 1.035 227 V CA -0.593 61.292 62.300 -0.691 0.000 0.889 227 V CB 1.086 31.975 31.823 -1.557 0.000 0.988 227 V HN 0.683 nan 8.190 nan 0.000 0.440 228 Y N 0.267 120.476 120.300 -0.152 0.000 2.545 228 Y HA 0.452 5.002 4.550 -0.000 0.000 0.348 228 Y C 0.679 176.623 175.900 0.072 0.000 1.002 228 Y CA -1.007 57.078 58.100 -0.025 0.000 1.039 228 Y CB 1.940 40.378 38.460 -0.037 0.000 1.271 228 Y HN 0.512 nan 8.280 nan 0.000 0.467 229 T N 1.693 116.415 114.554 0.281 0.000 2.853 229 T HA -0.011 4.338 4.350 -0.000 0.000 0.298 229 T C 0.005 174.887 174.700 0.303 0.000 0.978 229 T CA -0.225 62.056 62.100 0.303 0.000 1.152 229 T CB 0.142 69.162 68.868 0.253 0.000 0.914 229 T HN 0.529 nan 8.240 nan 0.000 0.539 230 E N 3.741 124.154 120.200 0.354 0.000 1.858 230 E HA 0.121 4.471 4.350 -0.000 0.000 0.267 230 E C 0.949 177.699 176.600 0.250 0.000 1.215 230 E CA -0.427 56.115 56.400 0.237 0.000 0.952 230 E CB 0.097 29.905 29.700 0.180 0.000 1.058 230 E HN 0.444 nan 8.360 nan 0.000 0.407 231 V N 3.544 123.560 119.914 0.170 0.000 2.324 231 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 231 V C 2.375 178.506 176.094 0.061 0.000 1.060 231 V CA 2.244 64.622 62.300 0.131 0.000 1.042 231 V CB -0.759 31.097 31.823 0.054 0.000 0.650 231 V HN 0.802 nan 8.190 nan 0.000 0.450 232 S N -0.447 115.268 115.700 0.025 0.000 2.387 232 S HA -0.279 4.191 4.470 -0.000 0.000 0.230 232 S C 1.874 176.425 174.600 -0.082 0.000 1.035 232 S CA 2.114 60.307 58.200 -0.012 0.000 1.014 232 S CB -0.951 62.247 63.200 -0.003 0.000 0.836 232 S HN 0.593 nan 8.310 nan 0.000 0.466 233 T N 1.023 115.480 114.554 -0.161 0.000 2.867 233 T HA 0.130 4.480 4.350 -0.000 0.000 0.268 233 T C 0.771 175.140 174.700 -0.552 0.000 1.057 233 T CA 1.199 63.055 62.100 -0.406 0.000 1.136 233 T CB -0.393 68.094 68.868 -0.634 0.000 0.874 233 T HN 0.597 nan 8.240 nan 0.000 0.466 234 F N 0.163 120.081 119.950 -0.053 0.000 2.678 234 F HA 0.524 5.051 4.527 -0.001 0.000 0.305 234 F C 2.085 177.703 175.800 -0.304 0.000 1.090 234 F CA -0.479 57.421 58.000 -0.167 0.000 1.272 234 F CB -0.235 38.602 39.000 -0.270 0.000 1.060 234 F HN 0.036 nan 8.300 nan 0.000 0.576 235 A N 0.695 123.467 122.820 -0.080 0.000 1.892 235 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 235 A C 2.436 179.954 177.584 -0.111 0.000 1.188 235 A CA 2.551 54.526 52.037 -0.103 0.000 0.631 235 A CB -1.133 17.844 19.000 -0.038 0.000 0.822 235 A HN 0.408 nan 8.150 nan 0.000 0.447 236 S N -0.001 115.657 115.700 -0.070 0.000 2.383 236 S HA 0.063 4.533 4.470 -0.000 0.000 0.227 236 S C 2.090 176.653 174.600 -0.062 0.000 1.026 236 S CA 1.371 59.544 58.200 -0.045 0.000 0.981 236 S CB -0.697 62.492 63.200 -0.018 0.000 0.818 236 S HN 0.952 nan 8.310 nan 0.000 0.472 237 A N 1.979 124.754 122.820 -0.074 0.000 1.898 237 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 237 A C 2.227 179.641 177.584 -0.284 0.000 1.181 237 A CA 1.327 53.332 52.037 -0.053 0.000 0.620 237 A CB -0.817 18.262 19.000 0.132 0.000 0.819 237 A HN 0.562 nan 8.150 nan 0.000 0.442 238 I N -0.164 120.036 120.570 -0.617 0.000 2.179 238 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 238 I C 2.993 178.841 176.117 -0.448 0.000 1.088 238 I CA 1.110 61.919 61.300 -0.818 0.000 1.357 238 I CB -0.349 37.132 38.000 -0.865 0.000 1.051 238 I HN 0.358 nan 8.210 nan 0.000 0.409 239 A N 0.047 122.719 122.820 -0.248 0.000 1.883 239 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 239 A C 2.491 180.063 177.584 -0.019 0.000 1.186 239 A CA 2.333 54.341 52.037 -0.048 0.000 0.624 239 A CB -0.797 18.227 19.000 0.041 0.000 0.822 239 A HN 0.394 nan 8.150 nan 0.000 0.444 240 S N -0.195 115.489 115.700 -0.026 0.000 2.356 240 S HA -0.033 4.437 4.470 -0.000 0.000 0.223 240 S C 2.343 176.959 174.600 0.027 0.000 1.032 240 S CA 1.201 59.410 58.200 0.015 0.000 1.005 240 S CB -0.532 62.685 63.200 0.030 0.000 0.867 240 S HN 0.814 nan 8.310 nan 0.000 0.449 241 A N 1.594 124.429 122.820 0.025 0.000 1.940 241 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 241 A C 2.335 179.944 177.584 0.041 0.000 1.176 241 A CA 1.780 53.862 52.037 0.075 0.000 0.631 241 A CB -1.058 18.060 19.000 0.196 0.000 0.814 241 A HN 0.526 nan 8.150 nan 0.000 0.446 242 A N -0.221 122.588 122.820 -0.018 0.000 1.972 242 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 242 A C 2.173 179.803 177.584 0.077 0.000 1.169 242 A CA 1.349 53.397 52.037 0.019 0.000 0.635 242 A CB -0.440 18.561 19.000 0.002 0.000 0.810 242 A HN 0.573 nan 8.150 nan 0.000 0.446 243 R N -0.451 120.091 120.500 0.070 0.000 2.189 243 R HA -0.075 4.265 4.340 -0.000 0.000 0.223 243 R C 2.035 178.366 176.300 0.052 0.000 1.092 243 R CA 1.575 57.714 56.100 0.065 0.000 0.989 243 R CB -0.541 29.792 30.300 0.055 0.000 0.876 243 R HN 0.724 nan 8.270 nan 0.000 0.457 244 T N -1.797 112.787 114.554 0.050 0.000 3.100 244 T HA 0.107 4.456 4.350 -0.000 0.000 0.253 244 T C 0.790 175.515 174.700 0.042 0.000 1.118 244 T CA -0.008 62.118 62.100 0.044 0.000 1.058 244 T CB 0.079 68.974 68.868 0.045 0.000 0.953 244 T HN -0.161 nan 8.240 nan 0.000 0.515 245 L N 0.000 121.251 121.223 0.047 0.000 2.949 245 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 245 L CA 0.000 54.866 54.840 0.044 0.000 0.813 245 L CB 0.000 42.090 42.059 0.051 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502