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 1os8_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 GGVDTcQGDS 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 0.000 176.111 176.094 0.029 0.000 1.182 16 V CA 0.000 62.317 62.300 0.029 0.000 1.235 16 V CB 0.000 31.826 31.823 0.004 0.000 1.184 17 V N 2.968 122.900 119.914 0.030 0.000 2.427 17 V HA 0.766 4.886 4.120 -0.000 0.000 0.286 17 V C 1.170 177.278 176.094 0.022 0.000 1.034 17 V CA 0.769 63.085 62.300 0.026 0.000 0.893 17 V CB 1.208 33.046 31.823 0.025 0.000 0.982 17 V HN 1.676 nan 8.190 nan 0.000 0.452 18 G N 3.543 112.354 108.800 0.019 0.000 2.176 18 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.252 18 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.252 18 G C 0.409 175.316 174.900 0.013 0.000 1.024 18 G CA 0.183 45.292 45.100 0.015 0.000 0.755 18 G HN 1.310 nan 8.290 nan 0.000 0.507 19 G N -1.953 106.855 108.800 0.012 0.000 2.795 19 G HA2 0.849 4.809 3.960 -0.000 0.000 0.267 19 G HA3 0.849 4.809 3.960 -0.000 0.000 0.267 19 G C -0.235 174.670 174.900 0.008 0.000 1.362 19 G CA 0.446 45.551 45.100 0.009 0.000 1.048 19 G HN 0.965 nan 8.290 nan 0.000 0.547 20 T N -1.335 113.224 114.554 0.008 0.000 2.865 20 T HA 0.503 4.853 4.350 -0.000 0.000 0.294 20 T C -0.531 174.167 174.700 -0.004 0.000 1.119 20 T CA -0.700 61.401 62.100 0.002 0.000 1.007 20 T CB 1.212 70.084 68.868 0.006 0.000 1.225 20 T HN 0.412 nan 8.240 nan 0.000 0.515 21 R N 1.401 121.888 120.500 -0.022 0.000 2.442 21 R HA 0.532 4.872 4.340 -0.000 0.000 0.291 21 R C 0.177 176.458 176.300 -0.033 0.000 1.069 21 R CA -0.323 55.757 56.100 -0.035 0.000 1.022 21 R CB 0.591 30.843 30.300 -0.080 0.000 0.976 21 R HN 0.684 nan 8.270 nan 0.000 0.443 22 A N 2.432 125.234 122.820 -0.032 0.000 2.371 22 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 22 A C 0.092 177.620 177.584 -0.093 0.000 1.089 22 A CA -0.404 51.601 52.037 -0.052 0.000 0.794 22 A CB 0.741 19.734 19.000 -0.011 0.000 1.029 22 A HN 0.810 nan 8.150 nan 0.000 0.488 23 A N 1.304 124.035 122.820 -0.149 0.000 2.351 23 A HA 0.502 4.822 4.320 -0.000 0.000 0.257 23 A C 0.456 177.971 177.584 -0.115 0.000 1.087 23 A CA -0.329 51.637 52.037 -0.118 0.000 0.798 23 A CB 0.064 18.990 19.000 -0.122 0.000 1.033 23 A HN 0.978 nan 8.150 nan 0.000 0.488 24 Q N 0.617 120.382 119.800 -0.057 0.000 2.274 24 Q HA 0.399 4.739 4.340 -0.000 0.000 0.280 24 Q C 1.069 177.031 176.000 -0.064 0.000 1.047 24 Q CA 1.727 57.512 55.803 -0.030 0.000 0.907 24 Q CB 0.119 28.859 28.738 0.004 0.000 1.171 24 Q HN 1.999 nan 8.270 nan 0.000 0.381 25 G N 3.368 112.124 108.800 -0.073 0.000 2.199 25 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 25 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 25 G C 0.798 175.609 174.900 -0.148 0.000 0.982 25 G CA 0.494 45.545 45.100 -0.082 0.000 0.632 25 G HN 0.690 nan 8.290 nan 0.000 0.529 26 E N -0.407 119.631 120.200 -0.269 0.000 2.031 26 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 26 E C 0.484 176.713 176.600 -0.619 0.000 0.994 26 E CA 0.740 56.836 56.400 -0.507 0.000 0.800 26 E CB -0.058 29.159 29.700 -0.806 0.000 0.752 26 E HN 0.561 nan 8.360 nan 0.000 0.447 27 F N 0.472 120.229 119.950 -0.322 0.000 2.531 27 F HA 0.291 4.818 4.527 -0.000 0.000 0.333 27 F C -1.846 173.408 175.800 -0.910 0.000 1.292 27 F CA -1.912 55.562 58.000 -0.876 0.000 1.184 27 F CB 1.659 40.121 39.000 -0.898 0.000 1.426 27 F HN 0.054 nan 8.300 nan 0.000 0.559 28 P HA -0.169 nan 4.420 nan 0.000 0.234 28 P C 1.115 178.330 177.300 -0.142 0.000 1.167 28 P CA 1.007 63.989 63.100 -0.197 0.000 0.763 28 P CB -0.295 31.376 31.700 -0.048 0.000 0.835 29 F N -2.778 117.193 119.950 0.035 0.000 2.780 29 F HA 0.265 4.792 4.527 -0.000 0.000 0.299 29 F C 1.046 176.869 175.800 0.038 0.000 1.146 29 F CA -0.601 57.404 58.000 0.008 0.000 1.428 29 F CB -1.293 37.671 39.000 -0.060 0.000 1.115 29 F HN -0.283 nan 8.300 nan 0.000 0.583 30 M N 2.781 122.315 119.600 -0.110 0.000 2.238 30 M HA 0.365 4.845 4.480 -0.000 0.000 0.347 30 M C -0.145 176.314 176.300 0.266 0.000 1.173 30 M CA -0.412 54.966 55.300 0.130 0.000 1.147 30 M CB 1.202 33.826 32.600 0.041 0.000 1.547 30 M HN 0.083 nan 8.290 nan 0.000 0.455 31 V N 1.406 121.505 119.914 0.308 0.000 2.925 31 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 31 V C -0.760 175.423 176.094 0.147 0.000 1.104 31 V CA -1.210 61.201 62.300 0.186 0.000 0.954 31 V CB 2.161 34.041 31.823 0.095 0.000 1.022 31 V HN 0.886 nan 8.190 nan 0.000 0.427 32 R N 2.952 123.323 120.500 -0.216 0.000 2.368 32 R HA 0.763 5.103 4.340 -0.000 0.000 0.302 32 R C -1.206 174.984 176.300 -0.184 0.000 1.002 32 R CA -0.571 55.299 56.100 -0.383 0.000 0.929 32 R CB 0.991 30.685 30.300 -1.010 0.000 1.073 32 R HN 0.929 nan 8.270 nan 0.000 0.464 33 L N 3.431 124.599 121.223 -0.092 0.000 2.325 33 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 33 L C 1.301 178.124 176.870 -0.078 0.000 1.023 33 L CA -0.579 54.220 54.840 -0.068 0.000 0.811 33 L CB 2.085 44.125 42.059 -0.031 0.000 1.249 33 L HN 0.988 nan 8.230 nan 0.000 0.431 34 S N 1.594 117.249 115.700 -0.074 0.000 2.440 34 S HA -0.111 4.359 4.470 -0.000 0.000 0.240 34 S C 0.879 175.450 174.600 -0.048 0.000 1.014 34 S CA 0.711 58.871 58.200 -0.068 0.000 0.980 34 S CB -0.288 62.877 63.200 -0.058 0.000 0.775 34 S HN 0.635 nan 8.310 nan 0.000 0.499 42 c N -0.673 117.945 118.600 0.030 0.000 3.154 42 c HA 0.993 5.563 4.570 -0.000 0.000 0.312 42 c C 0.892 175.044 174.090 0.102 0.000 1.349 42 c CA 0.005 56.361 56.329 0.046 0.000 1.518 42 c CB 1.644 44.140 42.510 -0.023 0.000 1.934 42 c HN 0.708 nan 8.230 nan 0.000 0.462 43 G N -0.548 108.337 108.800 0.141 0.000 2.667 43 G HA2 0.827 4.787 3.960 -0.000 0.000 0.310 43 G HA3 0.827 4.787 3.960 -0.000 0.000 0.310 43 G C -0.591 174.401 174.900 0.155 0.000 1.259 43 G CA 0.001 45.238 45.100 0.229 0.000 1.019 43 G HN 1.337 nan 8.290 nan 0.000 0.496 44 G N -2.127 106.787 108.800 0.190 0.000 2.576 44 G HA2 0.736 4.696 3.960 -0.000 0.000 0.290 44 G HA3 0.736 4.696 3.960 -0.000 0.000 0.290 44 G C -1.426 173.588 174.900 0.189 0.000 1.442 44 G CA 0.226 45.414 45.100 0.147 0.000 0.792 44 G HN 1.472 nan 8.290 nan 0.000 0.491 45 A N -0.206 122.716 122.820 0.169 0.000 2.401 45 A HA 0.777 5.097 4.320 -0.000 0.000 0.310 45 A C -0.404 177.286 177.584 0.177 0.000 1.075 45 A CA -0.657 51.503 52.037 0.204 0.000 0.746 45 A CB 1.293 20.371 19.000 0.130 0.000 1.277 45 A HN 0.786 nan 8.150 nan 0.000 0.425 46 L N 2.921 124.261 121.223 0.194 0.000 2.454 46 L HA 0.075 4.415 4.340 -0.000 0.000 0.284 46 L C 0.828 177.771 176.870 0.121 0.000 1.139 46 L CA 0.044 54.975 54.840 0.152 0.000 0.911 46 L CB -0.072 42.071 42.059 0.140 0.000 1.262 46 L HN 1.022 nan 8.230 nan 0.000 0.453 47 Y N 4.043 124.357 120.300 0.023 0.000 2.263 47 Y HA 0.101 4.651 4.550 -0.000 0.000 0.292 47 Y C 0.995 176.897 175.900 0.003 0.000 1.130 47 Y CA 0.894 58.992 58.100 -0.004 0.000 1.179 47 Y CB 0.453 38.911 38.460 -0.003 0.000 0.998 47 Y HN 0.561 nan 8.280 nan 0.000 0.532 48 A N -0.556 122.306 122.820 0.070 0.000 2.566 48 A HA 0.309 4.629 4.320 -0.000 0.000 0.292 48 A C 0.385 178.000 177.584 0.051 0.000 1.112 48 A CA -0.550 51.490 52.037 0.005 0.000 0.707 48 A CB 1.052 20.098 19.000 0.076 0.000 1.302 48 A HN 0.271 nan 8.150 nan 0.000 0.409 49 Q N 0.040 119.859 119.800 0.032 0.000 2.234 49 Q HA -0.184 4.155 4.340 -0.000 0.000 0.206 49 Q C 0.042 176.072 176.000 0.051 0.000 0.980 49 Q CA 1.826 57.654 55.803 0.042 0.000 0.869 49 Q CB -0.021 28.734 28.738 0.029 0.000 0.912 49 Q HN 0.824 nan 8.270 nan 0.000 0.436 50 D N -1.040 119.394 120.400 0.057 0.000 2.538 50 D HA 0.166 4.806 4.640 -0.000 0.000 0.231 50 D C -0.115 176.229 176.300 0.073 0.000 1.229 50 D CA -0.117 53.917 54.000 0.056 0.000 0.828 50 D CB 0.046 40.872 40.800 0.043 0.000 1.035 50 D HN 0.088 nan 8.370 nan 0.000 0.495 51 I N 0.793 121.427 120.570 0.106 0.000 2.497 51 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 51 I C -0.791 175.415 176.117 0.148 0.000 1.060 51 I CA -1.144 60.234 61.300 0.130 0.000 1.071 51 I CB 2.542 40.659 38.000 0.196 0.000 1.216 51 I HN -0.280 nan 8.210 nan 0.000 0.442 52 V N 6.494 126.469 119.914 0.102 0.000 2.465 52 V HA 0.293 4.413 4.120 -0.000 0.000 0.279 52 V C -0.125 176.022 176.094 0.087 0.000 1.045 52 V CA -0.588 61.773 62.300 0.102 0.000 0.938 52 V CB 1.773 33.639 31.823 0.071 0.000 0.986 52 V HN 0.406 nan 8.190 nan 0.000 0.467 53 L N 5.631 126.917 121.223 0.106 0.000 2.275 53 L HA 0.751 5.091 4.340 -0.000 0.000 0.288 53 L C 0.024 176.940 176.870 0.076 0.000 1.046 53 L CA 1.175 56.057 54.840 0.071 0.000 0.805 53 L CB 1.367 43.465 42.059 0.066 0.000 1.193 53 L HN 0.848 nan 8.230 nan 0.000 0.426 54 T N 3.149 117.738 114.554 0.059 0.000 2.618 54 T HA 0.836 5.186 4.350 -0.000 0.000 0.293 54 T C -1.088 173.608 174.700 -0.006 0.000 1.093 54 T CA -0.040 62.076 62.100 0.026 0.000 1.061 54 T CB 1.049 69.911 68.868 -0.009 0.000 1.498 54 T HN 0.863 nan 8.240 nan 0.000 0.494 55 A N 0.322 123.081 122.820 -0.100 0.000 2.316 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.284 55 A C 1.479 178.870 177.584 -0.320 0.000 1.115 55 A CA 0.253 52.182 52.037 -0.179 0.000 0.812 55 A CB 0.293 19.123 19.000 -0.284 0.000 1.064 55 A HN 1.161 nan 8.150 nan 0.000 0.489 56 A N 0.842 123.397 122.820 -0.442 0.000 1.933 56 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 56 A C 1.731 178.920 177.584 -0.659 0.000 1.175 56 A CA 1.765 53.356 52.037 -0.744 0.000 0.628 56 A CB -0.972 17.185 19.000 -1.406 0.000 0.814 56 A HN 1.082 nan 8.150 nan 0.000 0.444 57 H N -2.094 116.693 119.070 -0.471 0.000 2.563 57 H HA 0.016 4.572 4.556 -0.000 0.000 0.272 57 H C 1.397 176.671 175.328 -0.090 0.000 1.005 57 H CA 1.121 57.066 56.048 -0.172 0.000 1.171 57 H CB -0.628 29.145 29.762 0.018 0.000 1.351 57 H HN 0.410 nan 8.280 nan 0.000 0.602 58 c N 1.365 119.720 118.600 -0.408 0.000 2.594 58 c HA 0.170 4.740 4.570 -0.000 0.000 0.265 58 c C 1.733 175.739 174.090 -0.139 0.000 1.351 58 c CA 0.199 56.371 56.329 -0.260 0.000 1.744 58 c CB -0.615 41.737 42.510 -0.264 0.000 1.890 58 c HN 0.578 nan 8.230 nan 0.000 0.551 59 V N -2.018 117.806 119.914 -0.149 0.000 3.624 59 V HA 0.556 4.676 4.120 -0.000 0.000 0.297 59 V C -0.396 175.654 176.094 -0.073 0.000 1.319 59 V CA -0.988 61.250 62.300 -0.104 0.000 0.990 59 V CB -0.380 31.370 31.823 -0.122 0.000 1.247 59 V HN 0.061 nan 8.190 nan 0.000 0.476 60 N N 3.222 121.915 118.700 -0.011 0.000 2.073 60 N HA -0.003 4.737 4.740 -0.000 0.000 0.276 60 N C -0.478 175.025 175.510 -0.012 0.000 1.253 60 N CA 1.099 54.144 53.050 -0.008 0.000 0.815 60 N CB -0.781 37.703 38.487 -0.006 0.000 1.051 60 N HN 0.876 nan 8.380 nan 0.000 0.477 61 N N 0.011 118.704 118.700 -0.011 0.000 2.648 61 N HA 0.077 4.817 4.740 -0.000 0.000 0.272 61 N C -0.732 174.770 175.510 -0.013 0.000 1.118 61 N CA -0.383 52.659 53.050 -0.014 0.000 0.973 61 N CB 0.699 39.175 38.487 -0.019 0.000 1.565 61 N HN 0.455 nan 8.380 nan 0.000 0.542 62 T N -1.109 113.438 114.554 -0.012 0.000 3.174 62 T HA 0.125 4.475 4.350 -0.000 0.000 0.269 62 T C 1.104 175.794 174.700 -0.015 0.000 1.017 62 T CA 0.357 62.450 62.100 -0.012 0.000 0.899 62 T CB -0.295 68.567 68.868 -0.010 0.000 1.077 62 T HN 0.317 nan 8.240 nan 0.000 0.552 63 S N 0.544 116.233 115.700 -0.018 0.000 2.535 63 S HA 0.372 4.842 4.470 -0.000 0.000 0.214 63 S C 0.458 175.044 174.600 -0.024 0.000 0.980 63 S CA -0.624 57.564 58.200 -0.020 0.000 0.907 63 S CB -0.493 62.696 63.200 -0.019 0.000 0.790 63 S HN 0.576 nan 8.310 nan 0.000 0.510 64 I N 2.300 122.855 120.570 -0.025 0.000 2.385 64 I HA 0.323 4.493 4.170 -0.000 0.000 0.294 64 I C -0.329 175.769 176.117 -0.031 0.000 0.988 64 I CA -0.320 60.962 61.300 -0.030 0.000 1.265 64 I CB 1.815 39.797 38.000 -0.030 0.000 1.388 64 I HN 0.013 nan 8.210 nan 0.000 0.480 65 T N 5.285 119.814 114.554 -0.041 0.000 2.797 65 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 65 T C -0.285 174.381 174.700 -0.057 0.000 0.991 65 T CA -0.528 61.544 62.100 -0.046 0.000 0.979 65 T CB 1.548 70.382 68.868 -0.055 0.000 0.943 65 T HN 0.665 nan 8.240 nan 0.000 0.444 66 A N 2.704 125.495 122.820 -0.049 0.000 2.318 66 A HA 0.698 5.018 4.320 -0.000 0.000 0.324 66 A C 0.097 177.638 177.584 -0.072 0.000 1.170 66 A CA -0.683 51.323 52.037 -0.052 0.000 0.810 66 A CB 0.678 19.668 19.000 -0.017 0.000 1.198 66 A HN 0.695 nan 8.150 nan 0.000 0.484 67 T N 2.075 116.555 114.554 -0.122 0.000 2.772 67 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 67 T C 0.450 175.085 174.700 -0.109 0.000 0.994 67 T CA 0.088 62.104 62.100 -0.141 0.000 0.951 67 T CB 1.374 70.100 68.868 -0.236 0.000 0.933 67 T HN 1.023 nan 8.240 nan 0.000 0.447 68 G N 0.206 108.981 108.800 -0.040 0.000 2.816 68 G HA2 0.610 4.570 3.960 -0.000 0.000 0.288 68 G HA3 0.610 4.570 3.960 -0.000 0.000 0.288 68 G C 0.766 175.682 174.900 0.028 0.000 1.334 68 G CA -0.227 44.883 45.100 0.016 0.000 0.978 68 G HN 1.071 nan 8.290 nan 0.000 0.493 69 G N -2.367 106.464 108.800 0.052 0.000 2.234 69 G HA2 0.034 3.994 3.960 -0.000 0.000 0.260 69 G HA3 0.034 3.994 3.960 -0.000 0.000 0.260 69 G C 0.425 175.360 174.900 0.059 0.000 0.987 69 G CA 1.190 46.316 45.100 0.044 0.000 0.625 69 G HN 2.179 nan 8.290 nan 0.000 0.532 70 V N -2.248 117.724 119.914 0.097 0.000 2.971 70 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 70 V C 1.260 177.512 176.094 0.264 0.000 1.130 70 V CA -0.009 62.369 62.300 0.130 0.000 0.964 70 V CB 1.392 33.269 31.823 0.090 0.000 1.029 70 V HN 1.226 nan 8.190 nan 0.000 0.427 71 V N -1.558 118.506 119.914 0.251 0.000 2.649 71 V HA 0.175 4.295 4.120 -0.000 0.000 0.248 71 V C 0.846 177.223 176.094 0.471 0.000 1.054 71 V CA 1.598 64.109 62.300 0.352 0.000 1.073 71 V CB -0.426 31.508 31.823 0.184 0.000 0.699 71 V HN 0.969 nan 8.190 nan 0.000 0.463 72 D N 1.159 121.748 120.400 0.314 0.000 2.380 72 D HA 0.337 4.977 4.640 -0.000 0.000 0.230 72 D C 0.237 176.555 176.300 0.031 0.000 1.154 72 D CA -0.276 53.825 54.000 0.167 0.000 0.859 72 D CB 0.379 41.305 40.800 0.210 0.000 1.045 72 D HN 0.370 nan 8.370 nan 0.000 0.495 76 S N 1.582 117.268 115.700 -0.025 0.000 2.549 76 S HA 0.198 4.668 4.470 -0.000 0.000 0.286 76 S C 0.573 175.169 174.600 -0.006 0.000 1.314 76 S CA 0.224 58.427 58.200 0.005 0.000 1.062 76 S CB 0.646 63.866 63.200 0.033 0.000 0.865 76 S HN 0.340 nan 8.310 nan 0.000 0.498 80 A N 1.662 124.479 122.820 -0.006 0.000 2.483 80 A HA 0.562 4.882 4.320 -0.000 0.000 0.238 80 A C 0.072 177.644 177.584 -0.020 0.000 1.070 80 A CA 0.363 52.389 52.037 -0.018 0.000 0.770 80 A CB 0.265 19.239 19.000 -0.045 0.000 1.008 80 A HN 0.356 nan 8.150 nan 0.000 0.497 81 V N 3.559 123.461 119.914 -0.021 0.000 2.378 81 V HA 0.286 4.406 4.120 -0.000 0.000 0.288 81 V C -0.054 176.021 176.094 -0.031 0.000 1.016 81 V CA -0.479 61.811 62.300 -0.018 0.000 0.840 81 V CB 1.207 33.028 31.823 -0.004 0.000 0.994 81 V HN 0.866 nan 8.190 nan 0.000 0.431 82 K N 4.155 124.534 120.400 -0.035 0.000 2.293 82 K HA 0.738 5.058 4.320 -0.000 0.000 0.267 82 K C -1.154 175.428 176.600 -0.030 0.000 1.010 82 K CA -0.523 55.738 56.287 -0.044 0.000 0.875 82 K CB 2.201 34.671 32.500 -0.051 0.000 1.106 82 K HN 0.442 nan 8.250 nan 0.000 0.450 83 V N 3.634 123.532 119.914 -0.027 0.000 2.656 83 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 83 V C -0.056 176.027 176.094 -0.018 0.000 1.051 83 V CA -1.077 61.214 62.300 -0.016 0.000 0.893 83 V CB 1.791 33.611 31.823 -0.006 0.000 0.999 83 V HN 0.714 nan 8.190 nan 0.000 0.426 84 R N 1.844 122.335 120.500 -0.015 0.000 2.531 84 R HA 0.524 4.864 4.340 -0.000 0.000 0.273 84 R C 0.474 176.769 176.300 -0.009 0.000 1.070 84 R CA -0.323 55.768 56.100 -0.015 0.000 1.112 84 R CB 1.108 31.400 30.300 -0.015 0.000 1.049 84 R HN 0.874 nan 8.270 nan 0.000 0.508 85 S N -0.425 115.268 115.700 -0.011 0.000 2.624 85 S HA 0.111 4.581 4.470 -0.000 0.000 0.263 85 S C 0.983 175.580 174.600 -0.004 0.000 1.287 85 S CA -0.070 58.127 58.200 -0.006 0.000 0.990 85 S CB 1.469 64.663 63.200 -0.011 0.000 0.950 85 S HN 0.789 nan 8.310 nan 0.000 0.561 86 T N -3.110 111.444 114.554 -0.000 0.000 3.010 86 T HA 0.325 4.675 4.350 -0.000 0.000 0.252 86 T C 0.106 174.805 174.700 -0.001 0.000 0.963 86 T CA -0.095 62.005 62.100 0.000 0.000 0.952 86 T CB -0.263 68.608 68.868 0.005 0.000 1.182 86 T HN 0.953 nan 8.240 nan 0.000 0.495 87 K N 0.278 120.678 120.400 -0.000 0.000 2.575 87 K HA 0.680 5.000 4.320 -0.000 0.000 0.279 87 K C -2.202 174.393 176.600 -0.007 0.000 0.969 87 K CA -0.905 55.380 56.287 -0.003 0.000 0.868 87 K CB 2.115 34.617 32.500 0.002 0.000 1.457 87 K HN -0.011 nan 8.250 nan 0.000 0.426 88 V N 1.946 121.850 119.914 -0.017 0.000 2.656 88 V HA 0.487 4.607 4.120 -0.000 0.000 0.307 88 V C -0.941 175.131 176.094 -0.038 0.000 1.051 88 V CA -0.941 61.341 62.300 -0.030 0.000 0.893 88 V CB 1.752 33.546 31.823 -0.047 0.000 0.999 88 V HN 0.730 nan 8.190 nan 0.000 0.426 89 L N 4.187 125.386 121.223 -0.041 0.000 2.388 89 L HA 0.533 4.872 4.340 -0.000 0.000 0.267 89 L C -0.194 176.577 176.870 -0.165 0.000 0.995 89 L CA -0.135 54.670 54.840 -0.058 0.000 0.864 89 L CB 1.353 43.423 42.059 0.018 0.000 1.216 89 L HN 0.770 nan 8.230 nan 0.000 0.430 90 Q N 3.262 122.915 119.800 -0.246 0.000 2.235 90 Q HA 0.530 4.870 4.340 -0.000 0.000 0.250 90 Q C 0.001 175.610 176.000 -0.653 0.000 0.909 90 Q CA -0.557 54.992 55.803 -0.423 0.000 0.910 90 Q CB 1.808 30.366 28.738 -0.301 0.000 1.223 90 Q HN 0.788 nan 8.270 nan 0.000 0.432 91 A N 5.491 127.594 122.820 -1.194 0.000 2.573 91 A HA 0.124 4.444 4.320 -0.000 0.000 0.250 91 A C -2.194 175.077 177.584 -0.521 0.000 1.049 91 A CA -0.702 50.474 52.037 -1.434 0.000 0.767 91 A CB -0.538 17.386 19.000 -1.793 0.000 0.965 91 A HN 0.534 nan 8.150 nan 0.000 0.514 92 P HA 0.235 nan 4.420 nan 0.000 0.262 92 P C 1.115 178.387 177.300 -0.046 0.000 1.182 92 P CA 1.837 64.882 63.100 -0.093 0.000 0.761 92 P CB 0.607 32.307 31.700 -0.001 0.000 0.795 93 G N 2.084 110.866 108.800 -0.031 0.000 2.179 93 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 93 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 93 G C 0.060 174.939 174.900 -0.035 0.000 0.977 93 G CA -0.247 44.840 45.100 -0.021 0.000 0.641 93 G HN 0.595 nan 8.290 nan 0.000 0.533 94 Y N 2.126 122.332 120.300 -0.157 0.000 2.717 94 Y HA 0.309 4.859 4.550 -0.000 0.000 0.330 94 Y C 1.096 176.929 175.900 -0.111 0.000 1.217 94 Y CA 1.116 59.117 58.100 -0.164 0.000 1.506 94 Y CB 0.587 38.905 38.460 -0.237 0.000 1.268 94 Y HN 0.344 nan 8.280 nan 0.000 0.561 95 N N 3.552 121.681 118.700 -0.952 0.000 2.261 95 N HA 0.271 5.011 4.740 -0.000 0.000 0.241 95 N C -0.101 174.952 175.510 -0.760 0.000 1.374 95 N CA 0.328 52.961 53.050 -0.695 0.000 0.802 95 N CB 0.218 38.510 38.487 -0.325 0.000 1.339 95 N HN 1.089 nan 8.380 nan 0.000 0.498 101 K N -0.690 119.783 120.400 0.122 0.000 3.012 101 K HA -0.194 4.126 4.320 -0.000 0.000 0.259 101 K C -0.443 176.020 176.600 -0.228 0.000 0.989 101 K CA 0.991 57.096 56.287 -0.303 0.000 0.728 101 K CB -0.641 31.821 32.500 -0.063 0.000 1.260 101 K HN 0.460 nan 8.250 nan 0.000 0.480 102 D N 1.574 121.939 120.400 -0.058 0.000 2.608 102 D HA 0.054 4.694 4.640 -0.000 0.000 0.224 102 D C -0.272 175.986 176.300 -0.070 0.000 1.123 102 D CA -0.171 53.799 54.000 -0.050 0.000 1.030 102 D CB 0.046 40.962 40.800 0.193 0.000 1.093 102 D HN 0.351 nan 8.370 nan 0.000 0.497 103 W N 1.159 122.258 121.300 -0.336 0.000 3.107 103 W HA 0.763 5.423 4.660 0.000 0.000 0.331 103 W C -1.740 174.623 176.519 -0.260 0.000 1.204 103 W CA -1.405 55.782 57.345 -0.264 0.000 1.184 103 W CB 0.657 29.969 29.460 -0.246 0.000 1.421 103 W HN 0.119 nan 8.180 nan 0.000 0.544 104 A N 2.446 125.330 122.820 0.106 0.000 2.612 104 A HA 0.795 5.115 4.320 -0.000 0.000 0.293 104 A C -2.201 175.458 177.584 0.125 0.000 1.075 104 A CA -0.973 51.041 52.037 -0.039 0.000 0.680 104 A CB 1.757 20.631 19.000 -0.211 0.000 1.279 104 A HN 0.681 nan 8.150 nan 0.000 0.411 105 L N 1.258 122.537 121.223 0.094 0.000 2.362 105 L HA 0.656 4.996 4.340 -0.000 0.000 0.271 105 L C -0.997 175.887 176.870 0.024 0.000 1.002 105 L CA -0.498 54.383 54.840 0.068 0.000 0.818 105 L CB 1.938 44.044 42.059 0.077 0.000 1.298 105 L HN 0.614 nan 8.230 nan 0.000 0.420 106 I N 2.612 123.197 120.570 0.025 0.000 2.447 106 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 106 I C -0.385 175.749 176.117 0.029 0.000 1.023 106 I CA -0.781 60.527 61.300 0.014 0.000 1.083 106 I CB 2.041 40.044 38.000 0.004 0.000 1.245 106 I HN 0.423 nan 8.210 nan 0.000 0.434 107 K N 7.002 127.417 120.400 0.024 0.000 2.276 107 K HA 0.549 4.869 4.320 -0.000 0.000 0.283 107 K C -1.146 175.468 176.600 0.023 0.000 1.044 107 K CA -0.038 56.268 56.287 0.031 0.000 0.944 107 K CB 0.690 33.206 32.500 0.027 0.000 1.012 107 K HN 0.515 nan 8.250 nan 0.000 0.472 108 L N 3.648 124.888 121.223 0.028 0.000 2.344 108 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 108 L C 1.126 178.006 176.870 0.016 0.000 1.035 108 L CA -0.756 54.096 54.840 0.019 0.000 0.807 108 L CB 1.746 43.819 42.059 0.023 0.000 1.237 108 L HN 0.872 nan 8.230 nan 0.000 0.442 109 A N 1.996 124.822 122.820 0.009 0.000 2.015 109 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 109 A C 0.696 178.285 177.584 0.010 0.000 1.163 109 A CA 1.189 53.231 52.037 0.008 0.000 0.646 109 A CB -0.065 18.936 19.000 0.003 0.000 0.806 109 A HN 0.815 nan 8.150 nan 0.000 0.448 110 Q N -1.174 118.632 119.800 0.011 0.000 2.456 110 Q HA 0.427 4.767 4.340 -0.000 0.000 0.284 110 Q C -2.951 173.059 176.000 0.016 0.000 1.061 110 Q CA -2.282 53.528 55.803 0.012 0.000 0.799 110 Q CB 2.643 31.386 28.738 0.008 0.000 1.445 110 Q HN 0.114 nan 8.270 nan 0.000 0.411 111 P HA 0.224 nan 4.420 nan 0.000 0.278 111 P C -0.801 176.512 177.300 0.022 0.000 1.238 111 P CA -0.241 62.873 63.100 0.023 0.000 0.794 111 P CB 0.930 32.643 31.700 0.022 0.000 0.955 112 I N 2.752 123.339 120.570 0.029 0.000 2.304 112 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 112 I C 1.006 177.142 176.117 0.032 0.000 1.018 112 I CA -0.467 60.851 61.300 0.029 0.000 1.260 112 I CB 0.282 38.304 38.000 0.037 0.000 1.390 112 I HN 0.405 nan 8.210 nan 0.000 0.475 119 P HA 0.079 nan 4.420 nan 0.000 0.268 119 P C -0.269 177.120 177.300 0.148 0.000 1.208 119 P CA 0.347 63.515 63.100 0.113 0.000 0.777 119 P CB 0.451 32.245 31.700 0.157 0.000 0.875 120 T N -0.266 114.337 114.554 0.081 0.000 2.936 120 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 120 T C -0.560 174.109 174.700 -0.052 0.000 1.003 120 T CA -0.819 61.300 62.100 0.031 0.000 1.005 120 T CB 0.692 69.522 68.868 -0.063 0.000 1.097 120 T HN 0.192 nan 8.240 nan 0.000 0.532 121 L N 1.125 122.241 121.223 -0.179 0.000 2.319 121 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 121 L C 0.036 176.756 176.870 -0.251 0.000 1.005 121 L CA -0.752 53.848 54.840 -0.400 0.000 0.828 121 L CB 1.139 42.716 42.059 -0.804 0.000 1.227 121 L HN 0.849 nan 8.230 nan 0.000 0.415 122 K N 5.684 125.962 120.400 -0.204 0.000 2.382 122 K HA 0.357 4.677 4.320 -0.000 0.000 0.275 122 K C -0.333 176.214 176.600 -0.089 0.000 1.009 122 K CA -0.385 55.818 56.287 -0.140 0.000 0.970 122 K CB 0.510 32.947 32.500 -0.105 0.000 0.934 122 K HN 0.775 nan 8.250 nan 0.000 0.479 123 I N 0.563 121.123 120.570 -0.017 0.000 2.488 123 I HA 0.459 4.629 4.170 -0.000 0.000 0.299 123 I C -0.170 175.964 176.117 0.029 0.000 0.984 123 I CA -1.001 60.313 61.300 0.024 0.000 1.250 123 I CB 1.774 39.827 38.000 0.089 0.000 1.389 123 I HN 0.598 nan 8.210 nan 0.000 0.488 124 A N 4.277 127.120 122.820 0.039 0.000 2.450 124 A HA 0.521 4.841 4.320 -0.000 0.000 0.255 124 A C 0.506 178.124 177.584 0.056 0.000 1.096 124 A CA 0.085 52.172 52.037 0.084 0.000 0.778 124 A CB -0.154 18.919 19.000 0.122 0.000 1.031 124 A HN 0.917 nan 8.150 nan 0.000 0.494 129 T N -1.597 112.913 114.554 -0.072 0.000 3.122 129 T HA 0.497 4.847 4.350 -0.000 0.000 0.250 129 T C 2.098 176.711 174.700 -0.144 0.000 1.067 129 T CA 0.651 62.707 62.100 -0.074 0.000 0.966 129 T CB -0.336 68.496 68.868 -0.061 0.000 1.002 129 T HN 1.089 nan 8.240 nan 0.000 0.542 130 A N 0.911 123.573 122.820 -0.264 0.000 2.076 130 A HA 0.014 4.334 4.320 -0.000 0.000 0.220 130 A C 1.354 178.630 177.584 -0.513 0.000 1.160 130 A CA 0.906 52.669 52.037 -0.456 0.000 0.653 130 A CB -0.811 17.780 19.000 -0.682 0.000 0.801 130 A HN 0.672 nan 8.150 nan 0.000 0.455 131 Y N -0.719 119.573 120.300 -0.013 0.000 2.555 131 Y HA 0.216 4.766 4.550 -0.000 0.000 0.259 131 Y C 0.387 176.325 175.900 0.064 0.000 1.179 131 Y CA -0.893 57.224 58.100 0.028 0.000 1.230 131 Y CB -0.159 38.333 38.460 0.054 0.000 1.146 131 Y HN 0.173 nan 8.280 nan 0.000 0.526 132 N N 2.768 121.498 118.700 0.051 0.000 3.243 132 N HA 0.062 4.802 4.740 -0.000 0.000 0.310 132 N C -0.349 174.953 175.510 -0.347 0.000 1.313 132 N CA 0.063 53.117 53.050 0.006 0.000 1.204 132 N CB -0.422 38.040 38.487 -0.041 0.000 1.483 132 N HN 0.589 nan 8.380 nan 0.000 0.553 133 Q N -2.401 117.303 119.800 -0.159 0.000 2.804 133 Q HA 0.568 4.908 4.340 -0.000 0.000 0.302 133 Q C -0.053 175.774 176.000 -0.288 0.000 0.885 133 Q CA -0.926 54.562 55.803 -0.525 0.000 0.759 133 Q CB 0.774 29.258 28.738 -0.423 0.000 1.465 133 Q HN 0.096 nan 8.270 nan 0.000 0.432 134 G N 0.164 108.795 108.800 -0.282 0.000 2.584 134 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.229 134 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.229 134 G C -0.825 173.794 174.900 -0.469 0.000 1.320 134 G CA -0.281 44.672 45.100 -0.244 0.000 0.891 134 G HN 0.848 nan 8.290 nan 0.000 0.573 135 T N 1.411 115.775 114.554 -0.317 0.000 2.767 135 T HA 0.619 4.968 4.350 -0.000 0.000 0.284 135 T C 0.093 174.647 174.700 -0.243 0.000 0.973 135 T CA 0.054 61.961 62.100 -0.321 0.000 0.996 135 T CB 0.583 69.378 68.868 -0.121 0.000 0.927 135 T HN 0.459 nan 8.240 nan 0.000 0.456 136 F N 0.887 120.797 119.950 -0.066 0.000 2.411 136 F HA 0.581 5.108 4.527 -0.000 0.000 0.324 136 F C 1.136 176.751 175.800 -0.309 0.000 1.086 136 F CA -1.127 56.761 58.000 -0.186 0.000 1.028 136 F CB 1.349 40.198 39.000 -0.252 0.000 1.284 136 F HN 0.288 nan 8.300 nan 0.000 0.501 137 T N 1.481 115.797 114.554 -0.398 0.000 2.861 137 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 137 T C -0.809 173.276 174.700 -1.024 0.000 1.003 137 T CA -0.692 60.965 62.100 -0.739 0.000 0.977 137 T CB 1.724 69.948 68.868 -1.073 0.000 0.996 137 T HN 0.508 nan 8.240 nan 0.000 0.448 138 V N -0.538 119.020 119.914 -0.593 0.000 3.074 138 V HA 1.094 5.214 4.120 -0.000 0.000 0.314 138 V C -0.750 175.191 176.094 -0.255 0.000 1.117 138 V CA -1.331 60.747 62.300 -0.370 0.000 1.014 138 V CB 1.495 33.242 31.823 -0.127 0.000 1.057 138 V HN 1.220 nan 8.190 nan 0.000 0.438 139 A N 0.369 123.119 122.820 -0.116 0.000 2.589 139 A HA 1.044 5.364 4.320 -0.000 0.000 0.296 139 A C -0.237 177.277 177.584 -0.117 0.000 1.062 139 A CA 0.020 51.980 52.037 -0.129 0.000 0.686 139 A CB 1.437 20.341 19.000 -0.160 0.000 1.282 139 A HN 2.563 nan 8.150 nan 0.000 0.404 140 G N -0.621 108.043 108.800 -0.227 0.000 2.349 140 G HA2 0.451 4.410 3.960 -0.000 0.000 0.294 140 G HA3 0.451 4.410 3.960 -0.000 0.000 0.294 140 G C -0.883 173.894 174.900 -0.204 0.000 1.380 140 G CA -0.427 44.584 45.100 -0.150 0.000 0.811 140 G HN 0.806 nan 8.290 nan 0.000 0.519 141 W N 1.043 122.375 121.300 0.054 0.000 2.966 141 W HA 0.377 5.037 4.660 -0.000 0.000 0.406 141 W C 1.022 177.564 176.519 0.038 0.000 1.027 141 W CA -0.161 57.211 57.345 0.045 0.000 1.930 141 W CB 1.017 30.493 29.460 0.026 0.000 1.144 141 W HN 0.786 nan 8.180 nan 0.000 0.626 142 G N 0.795 109.719 108.800 0.208 0.000 2.621 142 G HA2 0.407 4.367 3.960 -0.000 0.000 0.271 142 G HA3 0.407 4.367 3.960 -0.000 0.000 0.271 142 G C 0.039 175.002 174.900 0.105 0.000 1.236 142 G CA -0.437 44.748 45.100 0.142 0.000 0.958 142 G HN 0.054 nan 8.290 nan 0.000 0.512 143 A N -0.075 122.794 122.820 0.081 0.000 2.520 143 A HA 0.252 4.572 4.320 -0.000 0.000 0.235 143 A C 1.099 178.714 177.584 0.052 0.000 1.065 143 A CA 0.343 52.417 52.037 0.062 0.000 0.764 143 A CB 0.100 19.128 19.000 0.047 0.000 1.002 143 A HN 0.842 nan 8.150 nan 0.000 0.502 144 N N 0.518 119.246 118.700 0.047 0.000 2.238 144 N HA 0.134 4.874 4.740 -0.000 0.000 0.222 144 N C -0.107 175.421 175.510 0.029 0.000 1.133 144 N CA -0.071 53.002 53.050 0.039 0.000 0.854 144 N CB 0.035 38.546 38.487 0.041 0.000 1.041 144 N HN 0.785 nan 8.380 nan 0.000 0.510 145 R N -1.770 118.746 120.500 0.025 0.000 2.739 145 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 145 R C -1.252 175.054 176.300 0.010 0.000 1.044 145 R CA -0.763 55.346 56.100 0.015 0.000 0.885 145 R CB 0.986 31.295 30.300 0.015 0.000 1.260 145 R HN -0.084 nan 8.270 nan 0.000 0.477 149 G N 0.845 109.656 108.800 0.018 0.000 2.616 149 G HA2 0.513 4.473 3.960 -0.000 0.000 0.268 149 G HA3 0.513 4.473 3.960 -0.000 0.000 0.268 149 G C 0.623 175.541 174.900 0.031 0.000 1.213 149 G CA 0.656 45.771 45.100 0.025 0.000 0.926 149 G HN 1.044 nan 8.290 nan 0.000 0.523 150 S N -0.473 115.248 115.700 0.035 0.000 2.669 150 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 150 S C 0.053 174.686 174.600 0.054 0.000 1.225 150 S CA -0.716 57.507 58.200 0.038 0.000 0.991 150 S CB 1.269 64.489 63.200 0.033 0.000 0.987 150 S HN 0.548 nan 8.310 nan 0.000 0.552 151 Q N 1.080 120.914 119.800 0.056 0.000 2.454 151 Q HA 0.274 4.614 4.340 -0.000 0.000 0.247 151 Q C -0.212 175.846 176.000 0.097 0.000 1.028 151 Q CA 0.023 55.875 55.803 0.082 0.000 0.910 151 Q CB 0.298 29.076 28.738 0.067 0.000 1.276 151 Q HN 0.647 nan 8.270 nan 0.000 0.489 152 Q N 1.224 121.118 119.800 0.157 0.000 2.230 152 Q HA 0.205 4.545 4.340 -0.000 0.000 0.253 152 Q C 0.767 176.896 176.000 0.215 0.000 0.919 152 Q CA -0.184 55.729 55.803 0.183 0.000 0.908 152 Q CB 1.604 30.464 28.738 0.203 0.000 1.245 152 Q HN 0.613 nan 8.270 nan 0.000 0.437 153 R N 1.767 122.321 120.500 0.090 0.000 2.090 153 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 153 R C -0.295 175.973 176.300 -0.053 0.000 1.110 153 R CA 1.078 57.114 56.100 -0.107 0.000 0.973 153 R CB 0.381 30.451 30.300 -0.384 0.000 0.869 153 R HN 0.439 nan 8.270 nan 0.000 0.440 154 Y N 0.498 120.956 120.300 0.263 0.000 2.360 154 Y HA 0.249 4.799 4.550 -0.000 0.000 0.337 154 Y C -0.233 175.684 175.900 0.028 0.000 1.039 154 Y CA -1.400 56.828 58.100 0.213 0.000 1.109 154 Y CB 1.316 39.832 38.460 0.093 0.000 1.201 154 Y HN -0.065 nan 8.280 nan 0.000 0.458 155 L N 4.607 125.795 121.223 -0.059 0.000 2.559 155 L HA 0.127 4.467 4.340 -0.000 0.000 0.274 155 L C -0.978 175.718 176.870 -0.291 0.000 1.205 155 L CA 0.625 55.020 54.840 -0.740 0.000 0.907 155 L CB -0.231 41.364 42.059 -0.773 0.000 1.153 155 L HN 0.529 nan 8.230 nan 0.000 0.490 156 L N 5.846 126.898 121.223 -0.285 0.000 2.330 156 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 156 L C -0.320 176.495 176.870 -0.091 0.000 1.013 156 L CA -0.948 53.826 54.840 -0.109 0.000 0.816 156 L CB 1.715 43.745 42.059 -0.050 0.000 1.287 156 L HN 0.691 nan 8.230 nan 0.000 0.435 157 K N 1.381 121.774 120.400 -0.013 0.000 2.443 157 K HA 0.980 5.300 4.320 -0.000 0.000 0.251 157 K C -1.470 175.131 176.600 0.000 0.000 0.972 157 K CA -0.836 55.459 56.287 0.014 0.000 0.833 157 K CB 2.779 35.398 32.500 0.199 0.000 1.317 157 K HN 0.614 nan 8.250 nan 0.000 0.441 158 A N 1.396 124.191 122.820 -0.041 0.000 2.612 158 A HA 0.455 4.775 4.320 -0.000 0.000 0.293 158 A C -1.810 175.733 177.584 -0.068 0.000 1.075 158 A CA -1.115 50.904 52.037 -0.030 0.000 0.680 158 A CB 1.396 20.386 19.000 -0.016 0.000 1.279 158 A HN 0.861 nan 8.150 nan 0.000 0.411 159 N N -0.129 118.549 118.700 -0.036 0.000 2.408 159 N HA 0.558 5.298 4.740 -0.000 0.000 0.280 159 N C -0.854 174.634 175.510 -0.037 0.000 1.002 159 N CA -0.572 52.450 53.050 -0.047 0.000 0.907 159 N CB 2.216 40.696 38.487 -0.011 0.000 1.161 159 N HN 0.684 nan 8.380 nan 0.000 0.488 160 V N 0.706 120.594 119.914 -0.044 0.000 2.531 160 V HA 0.645 4.765 4.120 -0.000 0.000 0.301 160 V C -2.767 173.284 176.094 -0.072 0.000 1.034 160 V CA -2.696 59.590 62.300 -0.022 0.000 0.865 160 V CB 1.732 33.569 31.823 0.025 0.000 0.995 160 V HN 0.452 nan 8.190 nan 0.000 0.424 161 P HA 0.284 nan 4.420 nan 0.000 0.274 161 P C -0.535 176.668 177.300 -0.163 0.000 1.231 161 P CA -0.248 62.748 63.100 -0.173 0.000 0.790 161 P CB 0.375 32.017 31.700 -0.097 0.000 0.951 162 F N 3.520 123.182 119.950 -0.480 0.000 2.563 162 F HA 0.219 4.746 4.527 0.000 0.000 0.363 162 F C -0.662 175.104 175.800 -0.056 0.000 1.123 162 F CA 0.344 58.199 58.000 -0.243 0.000 1.307 162 F CB 0.339 39.156 39.000 -0.306 0.000 1.115 162 F HN -0.010 nan 8.300 nan 0.000 0.592 163 V N 6.179 125.583 119.914 -0.851 0.000 2.487 163 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 163 V C -0.290 175.129 176.094 -1.125 0.000 1.028 163 V CA -0.634 61.249 62.300 -0.695 0.000 0.860 163 V CB 1.539 33.188 31.823 -0.289 0.000 0.991 163 V HN 1.018 nan 8.190 nan 0.000 0.427 164 S N 2.520 117.777 115.700 -0.739 0.000 2.576 164 S HA -0.008 4.462 4.470 -0.000 0.000 0.272 164 S C 1.106 175.604 174.600 -0.171 0.000 1.352 164 S CA 0.336 58.310 58.200 -0.375 0.000 1.021 164 S CB 0.682 63.853 63.200 -0.050 0.000 0.887 164 S HN 0.889 nan 8.310 nan 0.000 0.542 165 D N 1.702 122.106 120.400 0.006 0.000 2.123 165 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 165 D C 2.003 178.323 176.300 0.033 0.000 0.992 165 D CA 1.581 55.611 54.000 0.050 0.000 0.833 165 D CB -0.433 40.430 40.800 0.105 0.000 0.954 165 D HN 0.722 nan 8.370 nan 0.000 0.455 166 A N 1.254 124.089 122.820 0.025 0.000 1.858 166 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 166 A C 2.514 180.090 177.584 -0.014 0.000 1.190 166 A CA 2.574 54.619 52.037 0.014 0.000 0.617 166 A CB -1.025 17.984 19.000 0.015 0.000 0.827 166 A HN 0.353 nan 8.150 nan 0.000 0.443 167 A N -1.428 121.365 122.820 -0.045 0.000 1.933 167 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 167 A C 2.384 179.918 177.584 -0.083 0.000 1.175 167 A CA 1.739 53.731 52.037 -0.075 0.000 0.628 167 A CB -1.355 17.585 19.000 -0.099 0.000 0.814 167 A HN 0.702 nan 8.150 nan 0.000 0.444 168 c N -1.041 117.527 118.600 -0.053 0.000 2.440 168 c HA 0.006 4.576 4.570 -0.000 0.000 0.278 168 c C 2.792 176.921 174.090 0.065 0.000 1.295 168 c CA 1.258 57.592 56.329 0.008 0.000 1.738 168 c CB -1.224 41.324 42.510 0.063 0.000 1.987 168 c HN 0.681 nan 8.230 nan 0.000 0.492 169 R N 0.739 121.280 120.500 0.069 0.000 2.148 169 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 169 R C 2.294 178.613 176.300 0.033 0.000 1.103 169 R CA 1.714 57.873 56.100 0.097 0.000 0.983 169 R CB -0.151 30.200 30.300 0.084 0.000 0.874 169 R HN 0.733 nan 8.270 nan 0.000 0.451 170 S N -0.677 115.005 115.700 -0.031 0.000 2.447 170 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 170 S C 1.872 176.394 174.600 -0.131 0.000 1.006 170 S CA 0.839 58.999 58.200 -0.068 0.000 0.957 170 S CB 0.150 63.298 63.200 -0.086 0.000 0.773 170 S HN 0.404 nan 8.310 nan 0.000 0.507 171 A N 0.234 122.921 122.820 -0.221 0.000 1.901 171 A HA 0.353 4.673 4.320 -0.000 0.000 0.210 171 A C 1.648 179.073 177.584 -0.265 0.000 1.208 171 A CA 0.524 52.302 52.037 -0.432 0.000 0.644 171 A CB -0.516 17.980 19.000 -0.840 0.000 0.863 171 A HN 0.570 nan 8.150 nan 0.000 0.454 172 Y N -0.438 119.949 120.300 0.144 0.000 2.458 172 Y HA 0.383 4.933 4.550 -0.000 0.000 0.254 172 Y C 1.913 177.901 175.900 0.148 0.000 1.120 172 Y CA -0.199 58.030 58.100 0.215 0.000 1.282 172 Y CB -0.466 38.208 38.460 0.355 0.000 1.109 172 Y HN 0.475 nan 8.280 nan 0.000 0.526 173 G N 1.354 110.285 108.800 0.218 0.000 2.596 173 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.295 173 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.295 173 G C 1.039 176.032 174.900 0.155 0.000 1.240 173 G CA 0.661 45.847 45.100 0.145 0.000 0.985 173 G HN 0.333 nan 8.290 nan 0.000 0.555 174 N N 1.608 120.371 118.700 0.104 0.000 2.519 174 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 174 N C 2.006 177.566 175.510 0.083 0.000 1.062 174 N CA 1.425 54.525 53.050 0.082 0.000 0.910 174 N CB -0.221 38.292 38.487 0.043 0.000 0.958 174 N HN 0.778 nan 8.380 nan 0.000 0.445 175 E N 0.049 120.312 120.200 0.106 0.000 2.204 175 E HA -0.115 4.234 4.350 -0.000 0.000 0.194 175 E C 0.978 177.677 176.600 0.164 0.000 0.989 175 E CA 0.251 56.671 56.400 0.034 0.000 0.824 175 E CB 0.116 29.811 29.700 -0.010 0.000 0.756 175 E HN 0.188 nan 8.360 nan 0.000 0.477 176 L N 0.166 121.572 121.223 0.305 0.000 2.776 176 L HA 0.328 4.668 4.340 -0.000 0.000 0.165 176 L C -0.462 176.548 176.870 0.233 0.000 1.145 176 L CA 0.040 55.092 54.840 0.353 0.000 1.230 176 L CB 0.301 42.555 42.059 0.326 0.000 2.044 176 L HN -0.096 nan 8.230 nan 0.000 0.484 177 A N 0.112 123.016 122.820 0.139 0.000 2.374 177 A HA 0.551 4.871 4.320 -0.000 0.000 0.305 177 A C -0.120 177.530 177.584 0.109 0.000 1.053 177 A CA -0.137 51.971 52.037 0.118 0.000 0.726 177 A CB 0.864 19.919 19.000 0.091 0.000 1.229 177 A HN 0.743 nan 8.150 nan 0.000 0.431 178 N N 0.629 119.390 118.700 0.101 0.000 2.863 178 N HA -0.162 4.578 4.740 -0.000 0.000 0.245 178 N C 0.456 175.996 175.510 0.049 0.000 1.001 178 N CA 2.036 55.123 53.050 0.061 0.000 0.901 178 N CB -0.563 37.939 38.487 0.026 0.000 1.124 178 N HN 0.902 nan 8.380 nan 0.000 0.582 179 E N 0.002 120.292 120.200 0.150 0.000 2.572 179 E HA 0.163 4.513 4.350 -0.000 0.000 0.220 179 E C -0.430 176.387 176.600 0.361 0.000 0.945 179 E CA 0.134 56.700 56.400 0.276 0.000 1.070 179 E CB 0.784 30.738 29.700 0.424 0.000 1.090 179 E HN 0.353 nan 8.360 nan 0.000 0.506 180 E N 1.010 121.369 120.200 0.264 0.000 2.314 180 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 180 E C -1.340 175.386 176.600 0.210 0.000 0.884 180 E CA -0.496 56.054 56.400 0.251 0.000 0.753 180 E CB 3.115 32.965 29.700 0.251 0.000 1.213 180 E HN -0.034 nan 8.360 nan 0.000 0.432 181 I N 1.506 122.208 120.570 0.220 0.000 2.608 181 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 181 I C -1.097 175.168 176.117 0.247 0.000 1.049 181 I CA -0.549 60.901 61.300 0.250 0.000 1.063 181 I CB 0.989 39.154 38.000 0.276 0.000 1.248 181 I HN 0.644 nan 8.210 nan 0.000 0.424 182 c N 5.428 124.131 118.600 0.171 0.000 2.486 182 c HA 1.017 5.587 4.570 -0.000 0.000 0.348 182 c C 0.095 174.284 174.090 0.165 0.000 1.203 182 c CA -0.308 56.119 56.329 0.163 0.000 1.911 182 c CB 1.003 43.534 42.510 0.035 0.000 2.340 182 c HN 0.885 nan 8.230 nan 0.000 0.511 183 A N 0.520 123.480 122.820 0.233 0.000 2.604 183 A HA 0.965 5.285 4.320 -0.000 0.000 0.295 183 A C -0.300 177.371 177.584 0.146 0.000 1.067 183 A CA 0.379 52.519 52.037 0.172 0.000 0.683 183 A CB 1.079 20.200 19.000 0.201 0.000 1.281 183 A HN 2.453 nan 8.150 nan 0.000 0.407 184 G N -0.374 108.462 108.800 0.060 0.000 2.250 184 G HA2 0.470 4.430 3.960 -0.000 0.000 0.252 184 G HA3 0.470 4.430 3.960 -0.000 0.000 0.252 184 G C 0.872 175.773 174.900 0.001 0.000 1.325 184 G CA 0.993 46.122 45.100 0.048 0.000 1.091 184 G HN 2.544 nan 8.290 nan 0.000 0.476 185 T N -1.462 113.079 114.554 -0.022 0.000 7.938 185 T HA 0.158 4.508 4.350 -0.000 0.000 0.376 185 T C 2.861 177.562 174.700 0.002 0.000 1.283 185 T CA 2.232 64.327 62.100 -0.009 0.000 2.438 185 T CB -1.665 67.199 68.868 -0.007 0.000 2.944 185 T HN 2.898 nan 8.240 nan 0.000 1.304 186 G N 1.028 109.830 108.800 0.004 0.000 2.582 186 G HA2 0.182 4.142 3.960 -0.000 0.000 0.288 186 G HA3 0.182 4.142 3.960 -0.000 0.000 0.288 186 G C 1.396 176.307 174.900 0.018 0.000 1.247 186 G CA 1.300 46.412 45.100 0.020 0.000 0.972 186 G HN 2.256 nan 8.290 nan 0.000 0.557 187 G N -3.579 105.235 108.800 0.022 0.000 2.299 187 G HA2 0.052 4.012 3.960 -0.000 0.000 0.237 187 G HA3 0.052 4.012 3.960 -0.000 0.000 0.237 187 G C 0.450 175.362 174.900 0.020 0.000 1.027 187 G CA 1.230 46.341 45.100 0.018 0.000 0.619 187 G HN 2.089 nan 8.290 nan 0.000 0.513 188 V N 1.200 121.129 119.914 0.024 0.000 2.525 188 V HA 0.778 4.898 4.120 -0.000 0.000 0.299 188 V C -0.548 175.572 176.094 0.043 0.000 1.034 188 V CA -0.085 62.230 62.300 0.027 0.000 0.863 188 V CB 1.834 33.667 31.823 0.018 0.000 0.999 188 V HN 0.500 nan 8.190 nan 0.000 0.423 189 D N 1.694 122.124 120.400 0.050 0.000 2.764 189 D HA 0.410 5.050 4.640 -0.000 0.000 0.293 189 D C -0.406 175.939 176.300 0.074 0.000 1.287 189 D CA -0.089 53.958 54.000 0.077 0.000 0.768 189 D CB 2.214 43.055 40.800 0.067 0.000 1.288 189 D HN 0.629 nan 8.370 nan 0.000 0.426 190 T N -1.498 113.114 114.554 0.096 0.000 2.874 190 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 190 T C 0.295 175.021 174.700 0.043 0.000 0.994 190 T CA -0.496 61.650 62.100 0.077 0.000 1.015 190 T CB 1.329 70.259 68.868 0.104 0.000 1.028 190 T HN 0.542 nan 8.240 nan 0.000 0.523 191 c N 0.959 119.587 118.600 0.047 0.000 3.316 191 c HA 0.476 5.046 4.570 -0.000 0.000 0.360 191 c C -0.864 173.261 174.090 0.058 0.000 1.560 191 c CA -0.883 55.470 56.329 0.041 0.000 1.229 191 c CB 1.499 44.031 42.510 0.036 0.000 1.823 191 c HN 1.172 nan 8.230 nan 0.000 0.440 192 Q N 1.347 121.179 119.800 0.054 0.000 2.478 192 Q HA 0.353 4.693 4.340 -0.000 0.000 0.323 192 Q C 0.778 176.826 176.000 0.081 0.000 1.087 192 Q CA 1.105 56.949 55.803 0.067 0.000 1.056 192 Q CB -0.285 28.483 28.738 0.051 0.000 1.018 192 Q HN 1.762 nan 8.270 nan 0.000 0.387 193 G N 3.156 112.015 108.800 0.098 0.000 2.253 193 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.209 193 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.209 193 G C 0.273 175.254 174.900 0.135 0.000 0.997 193 G CA 0.105 45.270 45.100 0.109 0.000 0.640 193 G HN 0.637 nan 8.290 nan 0.000 0.496 194 D N 1.053 121.527 120.400 0.124 0.000 2.354 194 D HA 0.214 4.854 4.640 -0.000 0.000 0.209 194 D C 1.359 177.733 176.300 0.124 0.000 1.015 194 D CA 0.634 54.712 54.000 0.130 0.000 0.867 194 D CB 0.192 41.054 40.800 0.103 0.000 0.933 194 D HN 0.337 nan 8.370 nan 0.000 0.520 195 S N -0.469 115.304 115.700 0.121 0.000 2.561 195 S HA 0.277 4.747 4.470 -0.000 0.000 0.294 195 S C 1.582 176.202 174.600 0.034 0.000 1.294 195 S CA 0.902 59.168 58.200 0.110 0.000 1.055 195 S CB 0.909 64.224 63.200 0.192 0.000 0.819 195 S HN 0.481 nan 8.310 nan 0.000 0.503 196 G N 2.022 110.837 108.800 0.025 0.000 2.268 196 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.240 196 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.240 196 G C 0.447 175.403 174.900 0.094 0.000 1.010 196 G CA -0.042 45.067 45.100 0.015 0.000 0.618 196 G HN 1.163 nan 8.290 nan 0.000 0.516 197 G N 1.406 110.284 108.800 0.131 0.000 2.594 197 G HA2 0.519 4.479 3.960 -0.000 0.000 0.243 197 G HA3 0.519 4.479 3.960 -0.000 0.000 0.243 197 G C -1.793 173.212 174.900 0.175 0.000 1.229 197 G CA 0.054 45.253 45.100 0.165 0.000 0.843 197 G HN 0.415 nan 8.290 nan 0.000 0.578 198 P HA 0.269 nan 4.420 nan 0.000 0.286 198 P C -0.747 176.676 177.300 0.205 0.000 1.261 198 P CA -0.495 62.719 63.100 0.191 0.000 0.821 198 P CB 1.637 33.432 31.700 0.159 0.000 1.013 199 M N 4.804 124.429 119.600 0.042 0.000 2.227 199 M HA 0.544 5.024 4.480 -0.000 0.000 0.335 199 M C -1.442 174.728 176.300 -0.217 0.000 1.053 199 M CA -0.685 54.457 55.300 -0.262 0.000 0.973 199 M CB 0.475 32.734 32.600 -0.568 0.000 1.623 199 M HN 0.325 nan 8.290 nan 0.000 0.434 200 F N 2.307 122.084 119.950 -0.288 0.000 2.692 200 F HA 0.918 5.445 4.527 -0.000 0.000 0.320 200 F C -1.274 174.540 175.800 0.023 0.000 1.123 200 F CA -1.077 56.804 58.000 -0.199 0.000 0.961 200 F CB 1.223 40.055 39.000 -0.279 0.000 1.383 200 F HN 0.699 nan 8.300 nan 0.000 0.483 201 R N -0.230 120.514 120.500 0.407 0.000 2.733 201 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 201 R C -1.709 174.886 176.300 0.492 0.000 1.029 201 R CA -1.356 55.062 56.100 0.531 0.000 0.888 201 R CB 1.006 31.553 30.300 0.412 0.000 1.251 201 R HN 0.367 nan 8.270 nan 0.000 0.464 202 K N 1.274 121.842 120.400 0.280 0.000 2.326 202 K HA 0.051 4.371 4.320 -0.000 0.000 0.275 202 K C -0.219 176.267 176.600 -0.189 0.000 1.018 202 K CA 0.145 56.395 56.287 -0.061 0.000 0.962 202 K CB 0.938 33.324 32.500 -0.190 0.000 0.953 202 K HN 0.775 nan 8.250 nan 0.000 0.475 203 D N 1.409 121.605 120.400 -0.340 0.000 2.397 203 D HA -0.022 4.618 4.640 -0.000 0.000 0.262 203 D C 0.704 176.904 176.300 -0.167 0.000 1.323 203 D CA 0.570 54.191 54.000 -0.633 0.000 0.999 203 D CB -0.925 39.472 40.800 -0.673 0.000 0.971 203 D HN 0.345 nan 8.370 nan 0.000 0.338 204 A N 0.155 122.953 122.820 -0.036 0.000 2.536 204 A HA -0.298 4.022 4.320 -0.000 0.000 0.341 204 A C 0.745 178.275 177.584 -0.091 0.000 1.524 204 A CA 2.049 54.057 52.037 -0.049 0.000 1.173 204 A CB -2.200 16.776 19.000 -0.040 0.000 0.847 204 A HN 0.702 nan 8.150 nan 0.000 0.416 205 D N -1.789 118.539 120.400 -0.120 0.000 2.708 205 D HA -0.158 4.482 4.640 -0.000 0.000 0.236 205 D C -0.159 175.992 176.300 -0.248 0.000 1.146 205 D CA 1.913 55.804 54.000 -0.182 0.000 0.662 205 D CB -1.086 39.627 40.800 -0.145 0.000 1.059 205 D HN 0.846 nan 8.370 nan 0.000 0.428 206 E N -0.551 119.507 120.200 -0.237 0.000 2.266 206 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 206 E C -0.247 176.244 176.600 -0.182 0.000 0.879 206 E CA -0.986 55.280 56.400 -0.223 0.000 0.762 206 E CB 0.760 30.388 29.700 -0.120 0.000 1.199 206 E HN 0.194 nan 8.360 nan 0.000 0.422 207 W N 2.923 124.201 121.300 -0.038 0.000 2.193 207 W HA 0.227 4.887 4.660 0.000 0.000 0.338 207 W C 0.333 176.748 176.519 -0.174 0.000 1.310 207 W CA -0.106 57.207 57.345 -0.054 0.000 1.243 207 W CB 0.398 29.791 29.460 -0.112 0.000 1.165 207 W HN 0.273 nan 8.180 nan 0.000 0.566 208 I N 2.112 122.763 120.570 0.134 0.000 2.619 208 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 208 I C -0.681 175.444 176.117 0.012 0.000 1.100 208 I CA -1.020 60.260 61.300 -0.034 0.000 1.043 208 I CB 1.798 39.696 38.000 -0.170 0.000 1.239 208 I HN 0.372 nan 8.210 nan 0.000 0.420 209 Q N 5.537 125.312 119.800 -0.043 0.000 2.307 209 Q HA 0.273 4.613 4.340 -0.000 0.000 0.259 209 Q C 0.160 176.144 176.000 -0.026 0.000 0.998 209 Q CA -0.313 55.476 55.803 -0.024 0.000 0.923 209 Q CB 1.284 29.990 28.738 -0.053 0.000 1.196 209 Q HN 0.694 nan 8.270 nan 0.000 0.416 210 V N 0.822 120.681 119.914 -0.093 0.000 3.621 210 V HA 0.558 4.678 4.120 -0.000 0.000 0.263 210 V C 0.469 176.474 176.094 -0.148 0.000 1.272 210 V CA 0.657 62.873 62.300 -0.141 0.000 1.080 210 V CB 0.510 32.161 31.823 -0.287 0.000 0.816 210 V HN 0.602 nan 8.190 nan 0.000 0.451 211 G N -0.261 108.452 108.800 -0.145 0.000 2.695 211 G HA2 0.743 4.703 3.960 -0.000 0.000 0.290 211 G HA3 0.743 4.703 3.960 -0.000 0.000 0.290 211 G C -1.716 173.243 174.900 0.099 0.000 1.410 211 G CA -0.848 44.240 45.100 -0.021 0.000 0.844 211 G HN 0.168 nan 8.290 nan 0.000 0.478 212 I N 0.693 121.394 120.570 0.219 0.000 2.466 212 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 212 I C 0.013 176.303 176.117 0.288 0.000 1.026 212 I CA -1.069 60.362 61.300 0.218 0.000 1.078 212 I CB 2.339 40.439 38.000 0.167 0.000 1.249 212 I HN 0.153 nan 8.210 nan 0.000 0.429 213 V N 5.118 125.195 119.914 0.272 0.000 2.475 213 V HA -0.063 4.057 4.120 -0.000 0.000 0.292 213 V C 0.912 177.040 176.094 0.058 0.000 1.003 213 V CA 0.839 63.195 62.300 0.093 0.000 1.120 213 V CB 0.693 32.588 31.823 0.120 0.000 0.937 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.102 120.749 115.700 -0.088 0.000 3.066 214 S HA 0.344 4.814 4.470 -0.000 0.000 0.235 214 S C 0.010 174.707 174.600 0.161 0.000 0.995 214 S CA 0.133 58.428 58.200 0.160 0.000 0.835 214 S CB 0.510 63.827 63.200 0.195 0.000 0.814 214 S HN 0.895 nan 8.310 nan 0.000 0.594 215 W N -0.421 120.757 121.300 -0.202 0.000 2.895 215 W HA 0.601 5.261 4.660 -0.000 0.000 0.377 215 W C -0.606 175.788 176.519 -0.208 0.000 1.191 215 W CA -0.475 56.745 57.345 -0.209 0.000 1.179 215 W CB 0.266 29.588 29.460 -0.230 0.000 1.469 215 W HN 0.570 nan 8.180 nan 0.000 0.577 216 G N -0.304 108.562 108.800 0.109 0.000 2.387 216 G HA2 0.406 4.366 3.960 -0.000 0.000 0.294 216 G HA3 0.406 4.366 3.960 -0.000 0.000 0.294 216 G C -2.746 172.350 174.900 0.327 0.000 1.509 216 G CA -0.991 44.111 45.100 0.002 0.000 0.806 216 G HN 0.927 nan 8.290 nan 0.000 0.546 220 c N -0.308 118.255 118.600 -0.061 0.000 2.481 220 c HA 0.743 5.313 4.570 -0.000 0.000 0.324 220 c C 1.064 175.162 174.090 0.013 0.000 1.170 220 c CA 0.604 56.931 56.329 -0.003 0.000 1.361 220 c CB 0.317 42.827 42.510 -0.000 0.000 1.977 220 c HN 2.532 nan 8.230 nan 0.000 0.459 221 A N 2.388 125.233 122.820 0.042 0.000 2.826 221 A HA -0.228 4.092 4.320 -0.000 0.000 0.274 221 A C 1.173 178.787 177.584 0.050 0.000 1.443 221 A CA 1.821 53.885 52.037 0.045 0.000 0.833 221 A CB -1.448 17.570 19.000 0.030 0.000 1.023 221 A HN 0.950 nan 8.150 nan 0.000 0.600 222 R N -1.231 119.315 120.500 0.076 0.000 0.930 222 R HA 0.420 4.760 4.340 -0.000 0.000 0.070 222 R C 2.104 178.481 176.300 0.128 0.000 0.839 222 R CA 0.222 56.386 56.100 0.106 0.000 2.097 222 R CB -0.754 29.634 30.300 0.147 0.000 0.677 222 R HN 1.338 nan 8.270 nan 0.000 0.749 223 G N 0.237 108.944 108.800 -0.155 0.000 2.318 223 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.276 223 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.276 223 G C -0.185 174.278 174.900 -0.728 0.000 1.020 223 G CA 1.578 46.421 45.100 -0.428 0.000 0.671 223 G HN 0.448 nan 8.290 nan 0.000 0.556 224 Y N 1.160 121.426 120.300 -0.058 0.000 2.705 224 Y HA 0.410 4.960 4.550 -0.000 0.000 0.355 224 Y C -1.881 174.055 175.900 0.061 0.000 1.039 224 Y CA -2.415 55.654 58.100 -0.052 0.000 1.233 224 Y CB 1.527 40.065 38.460 0.130 0.000 1.103 224 Y HN 0.030 nan 8.280 nan 0.000 0.624 225 P HA 0.170 nan 4.420 nan 0.000 0.274 225 P C 0.552 177.952 177.300 0.167 0.000 1.256 225 P CA -0.169 63.013 63.100 0.137 0.000 0.795 225 P CB 1.219 32.958 31.700 0.065 0.000 1.038 226 G N -0.284 108.576 108.800 0.100 0.000 2.467 226 G HA2 0.441 4.401 3.960 -0.000 0.000 0.257 226 G HA3 0.441 4.401 3.960 -0.000 0.000 0.257 226 G C -0.640 174.121 174.900 -0.232 0.000 1.227 226 G CA -0.383 44.664 45.100 -0.088 0.000 0.835 226 G HN 0.333 nan 8.290 nan 0.000 0.556 227 V N 1.714 121.200 119.914 -0.713 0.000 2.513 227 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 227 V C -0.923 174.715 176.094 -0.761 0.000 1.035 227 V CA -0.631 61.227 62.300 -0.736 0.000 0.889 227 V CB 1.008 31.927 31.823 -1.505 0.000 0.988 227 V HN 0.667 nan 8.190 nan 0.000 0.440 228 Y N 0.459 120.678 120.300 -0.136 0.000 2.536 228 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 228 Y C 0.763 176.711 175.900 0.079 0.000 1.000 228 Y CA -0.931 57.160 58.100 -0.015 0.000 1.051 228 Y CB 1.925 40.371 38.460 -0.023 0.000 1.259 228 Y HN 0.528 nan 8.280 nan 0.000 0.468 229 T N 1.656 116.374 114.554 0.275 0.000 2.888 229 T HA 0.000 4.350 4.350 -0.000 0.000 0.301 229 T C -0.011 174.876 174.700 0.313 0.000 1.001 229 T CA -0.307 61.981 62.100 0.313 0.000 1.147 229 T CB 0.168 69.201 68.868 0.276 0.000 0.931 229 T HN 0.528 nan 8.240 nan 0.000 0.541 230 E N 3.556 123.969 120.200 0.354 0.000 1.944 230 E HA 0.122 4.472 4.350 -0.000 0.000 0.272 230 E C 0.918 177.652 176.600 0.223 0.000 1.195 230 E CA -0.414 56.121 56.400 0.224 0.000 0.926 230 E CB 0.115 29.911 29.700 0.159 0.000 1.051 230 E HN 0.440 nan 8.360 nan 0.000 0.404 231 V N 3.520 123.531 119.914 0.162 0.000 2.392 231 V HA -0.336 3.783 4.120 -0.000 0.000 0.249 231 V C 2.331 178.448 176.094 0.039 0.000 1.059 231 V CA 2.205 64.580 62.300 0.126 0.000 1.051 231 V CB -0.679 31.180 31.823 0.060 0.000 0.658 231 V HN 0.786 nan 8.190 nan 0.000 0.455 232 S N -0.434 115.268 115.700 0.004 0.000 2.383 232 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 232 S C 1.880 176.410 174.600 -0.115 0.000 1.030 232 S CA 2.046 60.225 58.200 -0.035 0.000 1.002 232 S CB -0.928 62.259 63.200 -0.022 0.000 0.829 232 S HN 0.592 nan 8.310 nan 0.000 0.467 233 T N 1.126 115.549 114.554 -0.219 0.000 2.867 233 T HA 0.129 4.479 4.350 -0.000 0.000 0.268 233 T C 0.858 175.194 174.700 -0.607 0.000 1.057 233 T CA 1.169 62.991 62.100 -0.464 0.000 1.136 233 T CB -0.410 68.025 68.868 -0.722 0.000 0.874 233 T HN 0.590 nan 8.240 nan 0.000 0.466 234 F N 0.329 120.241 119.950 -0.064 0.000 2.695 234 F HA 0.495 5.022 4.527 -0.000 0.000 0.303 234 F C 2.180 177.787 175.800 -0.321 0.000 1.091 234 F CA -0.405 57.478 58.000 -0.195 0.000 1.300 234 F CB -0.218 38.587 39.000 -0.324 0.000 1.071 234 F HN 0.050 nan 8.300 nan 0.000 0.578 235 A N 0.731 123.492 122.820 -0.099 0.000 1.892 235 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 235 A C 2.413 179.930 177.584 -0.111 0.000 1.188 235 A CA 2.532 54.505 52.037 -0.106 0.000 0.631 235 A CB -1.143 17.831 19.000 -0.043 0.000 0.822 235 A HN 0.403 nan 8.150 nan 0.000 0.447 236 S N 0.180 115.835 115.700 -0.075 0.000 2.368 236 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 236 S C 2.119 176.680 174.600 -0.065 0.000 1.030 236 S CA 1.384 59.556 58.200 -0.047 0.000 0.999 236 S CB -0.784 62.403 63.200 -0.021 0.000 0.844 236 S HN 0.954 nan 8.310 nan 0.000 0.459 237 A N 2.009 124.782 122.820 -0.078 0.000 1.902 237 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 237 A C 2.237 179.653 177.584 -0.280 0.000 1.181 237 A CA 1.371 53.372 52.037 -0.061 0.000 0.623 237 A CB -0.829 18.234 19.000 0.105 0.000 0.818 237 A HN 0.552 nan 8.150 nan 0.000 0.443 238 I N -0.275 119.935 120.570 -0.602 0.000 2.179 238 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 238 I C 2.987 178.849 176.117 -0.425 0.000 1.088 238 I CA 1.097 61.926 61.300 -0.786 0.000 1.357 238 I CB -0.340 37.162 38.000 -0.830 0.000 1.051 238 I HN 0.365 nan 8.210 nan 0.000 0.409 239 A N -0.019 122.663 122.820 -0.229 0.000 1.902 239 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 239 A C 2.483 180.058 177.584 -0.014 0.000 1.181 239 A CA 2.208 54.222 52.037 -0.038 0.000 0.623 239 A CB -0.709 18.324 19.000 0.055 0.000 0.818 239 A HN 0.385 nan 8.150 nan 0.000 0.443 240 S N -0.190 115.496 115.700 -0.024 0.000 2.368 240 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 240 S C 2.322 176.939 174.600 0.028 0.000 1.029 240 S CA 1.124 59.333 58.200 0.016 0.000 0.988 240 S CB -0.466 62.751 63.200 0.028 0.000 0.838 240 S HN 0.796 nan 8.310 nan 0.000 0.462 241 A N 1.546 124.381 122.820 0.025 0.000 1.933 241 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 241 A C 2.322 179.931 177.584 0.041 0.000 1.175 241 A CA 1.698 53.782 52.037 0.078 0.000 0.628 241 A CB -0.996 18.130 19.000 0.210 0.000 0.814 241 A HN 0.515 nan 8.150 nan 0.000 0.444 242 A N -0.231 122.576 122.820 -0.021 0.000 1.969 242 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 242 A C 2.168 179.794 177.584 0.069 0.000 1.169 242 A CA 1.271 53.312 52.037 0.007 0.000 0.635 242 A CB -0.433 18.545 19.000 -0.037 0.000 0.810 242 A HN 0.556 nan 8.150 nan 0.000 0.445 243 R N -0.359 120.181 120.500 0.066 0.000 2.189 243 R HA -0.085 4.255 4.340 -0.000 0.000 0.223 243 R C 1.996 178.327 176.300 0.051 0.000 1.092 243 R CA 1.607 57.745 56.100 0.064 0.000 0.989 243 R CB -0.574 29.759 30.300 0.054 0.000 0.876 243 R HN 0.723 nan 8.270 nan 0.000 0.457 244 T N -1.921 112.662 114.554 0.048 0.000 3.148 244 T HA 0.131 4.481 4.350 -0.000 0.000 0.253 244 T C 0.661 175.385 174.700 0.040 0.000 1.134 244 T CA 0.108 62.233 62.100 0.042 0.000 1.051 244 T CB 0.076 68.970 68.868 0.044 0.000 0.959 244 T HN -0.157 nan 8.240 nan 0.000 0.525 245 L N 0.000 121.250 121.223 0.045 0.000 2.949 245 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 245 L CA 0.000 54.865 54.840 0.042 0.000 0.813 245 L CB 0.000 42.087 42.059 0.046 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502