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 2pbp_1_A DATA FIRST_RESID 4 DATA SEQUENCE FVSIAARQEG AVGIIELARP DVLNALSRQM VAEIVAAVEA FDRNEKVRVI DATA SEQUENCE VLTGRGRAFA AGADIQEMAK DDPIRLEWLN QFADWDRLSI VKTPMIAAVN DATA SEQUENCE GLALGGGFEL ALSCDLIVAS SAAEFGFPEV NLGVMPGAGG TQRLTKLIGP DATA SEQUENCE KRALEWLWTG ARMSAKEAEQ LGIVNRVVSP ELLMEETMRL AGRLAEQPPL DATA SEQUENCE ALRLIKEAVQ KAVDYPLYEG MQFERKNFYL LFASEDQKEG MAAFLEKRKP DATA SEQUENCE RFQGK 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.777 175.800 -0.039 0.000 0.967 4 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 4 F CB 0.000 38.963 39.000 -0.062 0.000 1.145 5 V N -2.419 117.591 119.914 0.159 0.000 3.556 5 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 5 V C 0.566 176.695 176.094 0.058 0.000 1.422 5 V CA 0.840 63.186 62.300 0.077 0.000 1.038 5 V CB 0.820 32.666 31.823 0.037 0.000 0.850 5 V HN 0.607 nan 8.190 nan 0.000 0.437 6 S N 1.139 116.878 115.700 0.066 0.000 2.578 6 S HA 0.574 5.043 4.470 -0.000 0.000 0.228 6 S C 0.271 174.852 174.600 -0.031 0.000 1.022 6 S CA 0.348 58.555 58.200 0.012 0.000 0.967 6 S CB 0.428 63.630 63.200 0.004 0.000 0.914 6 S HN 0.749 nan 8.310 nan 0.000 0.515 7 I N -1.703 118.842 120.570 -0.042 0.000 3.174 7 I HA 0.955 5.124 4.170 -0.000 0.000 0.313 7 I C -1.150 174.915 176.117 -0.087 0.000 1.155 7 I CA -1.646 59.580 61.300 -0.124 0.000 0.977 7 I CB 1.640 39.469 38.000 -0.284 0.000 1.248 7 I HN -0.126 nan 8.210 nan 0.000 0.453 8 A N 2.307 125.072 122.820 -0.090 0.000 2.375 8 A HA 0.965 5.285 4.320 -0.000 0.000 0.295 8 A C -0.673 176.889 177.584 -0.037 0.000 1.066 8 A CA -0.188 51.828 52.037 -0.035 0.000 0.722 8 A CB 0.928 19.926 19.000 -0.003 0.000 1.206 8 A HN 1.421 nan 8.150 nan 0.000 0.435 9 A N 2.848 125.656 122.820 -0.021 0.000 2.340 9 A HA 0.979 5.299 4.320 -0.000 0.000 0.331 9 A C 0.081 177.753 177.584 0.147 0.000 1.140 9 A CA -0.642 51.428 52.037 0.054 0.000 0.801 9 A CB 0.951 19.892 19.000 -0.099 0.000 1.234 9 A HN 1.380 nan 8.150 nan 0.000 0.469 10 R N 0.771 121.415 120.500 0.239 0.000 2.733 10 R HA 0.638 4.978 4.340 -0.000 0.000 0.272 10 R C -1.632 174.758 176.300 0.150 0.000 1.029 10 R CA -0.870 55.335 56.100 0.176 0.000 0.888 10 R CB 1.079 31.432 30.300 0.089 0.000 1.251 10 R HN 0.637 nan 8.270 nan 0.000 0.464 11 Q N 0.332 120.177 119.800 0.076 0.000 2.375 11 Q HA 0.328 4.668 4.340 -0.000 0.000 0.271 11 Q C -1.462 174.525 176.000 -0.022 0.000 1.074 11 Q CA -0.977 54.813 55.803 -0.022 0.000 0.808 11 Q CB 2.716 31.450 28.738 -0.008 0.000 1.327 11 Q HN 0.567 nan 8.270 nan 0.000 0.441 12 E N 1.045 121.213 120.200 -0.053 0.000 2.402 12 E HA 0.436 4.785 4.350 -0.000 0.000 0.244 12 E C 0.092 176.666 176.600 -0.042 0.000 0.945 12 E CA 0.554 56.934 56.400 -0.033 0.000 0.774 12 E CB 0.532 30.215 29.700 -0.028 0.000 1.296 12 E HN 0.781 nan 8.360 nan 0.000 0.414 13 G N 3.506 112.288 108.800 -0.030 0.000 2.561 13 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.289 13 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.289 13 G C 0.821 175.693 174.900 -0.045 0.000 1.169 13 G CA 0.346 45.429 45.100 -0.028 0.000 0.980 13 G HN 1.112 nan 8.290 nan 0.000 0.550 14 A N -0.544 122.247 122.820 -0.048 0.000 2.415 14 A HA 0.633 4.953 4.320 -0.000 0.000 0.248 14 A C 0.553 178.073 177.584 -0.107 0.000 1.299 14 A CA 1.177 53.176 52.037 -0.063 0.000 0.899 14 A CB 0.040 19.019 19.000 -0.035 0.000 0.997 14 A HN 1.443 nan 8.150 nan 0.000 0.506 15 V N 0.437 120.276 119.914 -0.125 0.000 2.370 15 V HA 0.589 4.709 4.120 -0.000 0.000 0.283 15 V C 0.666 176.586 176.094 -0.290 0.000 1.023 15 V CA -0.343 61.856 62.300 -0.168 0.000 0.857 15 V CB 1.377 33.139 31.823 -0.102 0.000 0.985 15 V HN 0.392 nan 8.190 nan 0.000 0.443 16 G N 5.498 114.001 108.800 -0.496 0.000 2.322 16 G HA2 0.641 4.601 3.960 -0.000 0.000 0.309 16 G HA3 0.641 4.601 3.960 -0.000 0.000 0.309 16 G C -0.717 173.915 174.900 -0.448 0.000 1.121 16 G CA -0.391 44.120 45.100 -0.981 0.000 0.886 16 G HN 0.443 nan 8.290 nan 0.000 0.447 17 I N 2.664 123.145 120.570 -0.148 0.000 2.404 17 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 17 I C -0.211 176.023 176.117 0.195 0.000 0.992 17 I CA -1.004 60.322 61.300 0.042 0.000 1.149 17 I CB 1.638 39.653 38.000 0.026 0.000 1.315 17 I HN 0.302 nan 8.210 nan 0.000 0.446 18 I N 5.179 125.834 120.570 0.142 0.000 2.411 18 I HA 0.272 4.441 4.170 -0.000 0.000 0.284 18 I C 0.128 176.247 176.117 0.004 0.000 1.012 18 I CA -0.437 60.904 61.300 0.069 0.000 1.119 18 I CB 1.715 39.734 38.000 0.031 0.000 1.261 18 I HN 0.579 nan 8.210 nan 0.000 0.448 19 E N 7.839 128.025 120.200 -0.023 0.000 2.113 19 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 19 E C -0.968 175.583 176.600 -0.082 0.000 0.924 19 E CA -0.721 55.657 56.400 -0.035 0.000 0.764 19 E CB 1.138 30.832 29.700 -0.009 0.000 1.104 19 E HN 0.550 nan 8.360 nan 0.000 0.406 20 L N 3.564 124.715 121.223 -0.120 0.000 2.513 20 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 20 L C 0.545 177.362 176.870 -0.089 0.000 1.187 20 L CA -0.047 54.709 54.840 -0.140 0.000 0.895 20 L CB 0.591 42.524 42.059 -0.210 0.000 1.147 20 L HN 0.654 nan 8.230 nan 0.000 0.483 21 A N 4.588 127.366 122.820 -0.069 0.000 3.041 21 A HA 0.357 4.677 4.320 -0.000 0.000 0.307 21 A C 0.413 177.980 177.584 -0.028 0.000 1.116 21 A CA -0.435 51.578 52.037 -0.039 0.000 1.001 21 A CB -0.126 18.859 19.000 -0.025 0.000 1.112 21 A HN 0.617 nan 8.150 nan 0.000 0.556 22 R N 0.576 121.056 120.500 -0.035 0.000 2.782 22 R HA 0.208 4.547 4.340 -0.000 0.000 0.293 22 R C -2.349 173.939 176.300 -0.020 0.000 1.333 22 R CA -1.595 54.492 56.100 -0.022 0.000 1.479 22 R CB 0.536 30.824 30.300 -0.020 0.000 1.306 22 R HN 0.345 nan 8.270 nan 0.000 0.654 23 P HA -0.174 nan 4.420 nan 0.000 0.221 23 P C 0.601 177.897 177.300 -0.007 0.000 1.145 23 P CA 1.134 64.226 63.100 -0.013 0.000 0.795 23 P CB 0.265 31.959 31.700 -0.010 0.000 0.775 24 D N 0.841 121.238 120.400 -0.005 0.000 2.263 24 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 24 D C 1.322 177.623 176.300 0.001 0.000 0.971 24 D CA 1.310 55.310 54.000 -0.001 0.000 0.867 24 D CB -0.609 40.191 40.800 0.001 0.000 0.929 24 D HN 0.243 nan 8.370 nan 0.000 0.492 25 V N -2.721 117.193 119.914 0.000 0.000 2.991 25 V HA 0.310 4.430 4.120 -0.000 0.000 0.355 25 V C 0.847 176.943 176.094 0.004 0.000 1.384 25 V CA -0.714 61.589 62.300 0.005 0.000 1.171 25 V CB -0.520 31.308 31.823 0.008 0.000 1.190 25 V HN 0.085 nan 8.190 nan 0.000 0.540 26 L N 0.761 121.982 121.223 -0.002 0.000 3.737 26 L HA -0.264 4.075 4.340 -0.000 0.000 0.418 26 L C 0.666 177.527 176.870 -0.016 0.000 1.216 26 L CA 0.660 55.496 54.840 -0.006 0.000 0.915 26 L CB -2.112 39.949 42.059 0.003 0.000 1.834 26 L HN 0.772 nan 8.230 nan 0.000 0.943 27 N N -2.179 116.504 118.700 -0.028 0.000 2.727 27 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 27 N C 0.664 176.155 175.510 -0.032 0.000 1.048 27 N CA 1.258 54.277 53.050 -0.052 0.000 0.714 27 N CB -0.651 37.772 38.487 -0.108 0.000 0.959 27 N HN 0.718 nan 8.380 nan 0.000 0.544 28 A N 0.323 123.144 122.820 0.000 0.000 2.566 28 A HA 0.156 4.475 4.320 -0.000 0.000 0.245 28 A C 1.114 178.721 177.584 0.040 0.000 1.056 28 A CA 0.119 52.175 52.037 0.031 0.000 0.757 28 A CB 0.117 19.139 19.000 0.037 0.000 0.979 28 A HN 0.403 nan 8.150 nan 0.000 0.508 29 L N 4.189 125.462 121.223 0.084 0.000 2.391 29 L HA 0.091 4.431 4.340 -0.000 0.000 0.249 29 L C 1.057 178.006 176.870 0.132 0.000 1.308 29 L CA -0.326 54.584 54.840 0.116 0.000 1.209 29 L CB -0.990 41.211 42.059 0.236 0.000 1.401 29 L HN 0.879 nan 8.230 nan 0.000 0.416 30 S N 0.301 116.046 115.700 0.075 0.000 2.634 30 S HA 0.246 4.716 4.470 -0.000 0.000 0.261 30 S C 1.287 175.921 174.600 0.056 0.000 1.271 30 S CA -0.683 57.556 58.200 0.066 0.000 0.985 30 S CB 1.202 64.426 63.200 0.039 0.000 0.968 30 S HN 0.486 nan 8.310 nan 0.000 0.568 31 R N 0.014 120.539 120.500 0.041 0.000 2.105 31 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 31 R C 2.446 178.744 176.300 -0.004 0.000 1.135 31 R CA 1.640 57.749 56.100 0.016 0.000 0.967 31 R CB -0.507 29.792 30.300 -0.003 0.000 0.861 31 R HN 0.750 nan 8.270 nan 0.000 0.442 32 Q N 1.008 120.809 119.800 0.003 0.000 2.046 32 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 32 Q C 1.987 177.983 176.000 -0.006 0.000 0.975 32 Q CA 1.693 57.496 55.803 0.001 0.000 0.836 32 Q CB -0.186 28.556 28.738 0.008 0.000 0.896 32 Q HN 0.148 nan 8.270 nan 0.000 0.428 33 M N -0.853 118.740 119.600 -0.012 0.000 2.086 33 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 33 M C 1.775 178.024 176.300 -0.085 0.000 1.067 33 M CA 1.551 56.829 55.300 -0.037 0.000 1.116 33 M CB -0.558 32.024 32.600 -0.030 0.000 1.348 33 M HN 0.105 nan 8.290 nan 0.000 0.407 34 V N 0.785 120.638 119.914 -0.100 0.000 2.332 34 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 34 V C 2.638 178.615 176.094 -0.194 0.000 1.055 34 V CA 1.885 64.051 62.300 -0.223 0.000 1.038 34 V CB -1.872 29.785 31.823 -0.277 0.000 0.651 34 V HN 0.671 nan 8.190 nan 0.000 0.450 35 A N -0.452 122.305 122.820 -0.105 0.000 1.908 35 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 35 A C 2.194 179.770 177.584 -0.013 0.000 1.181 35 A CA 1.984 53.987 52.037 -0.058 0.000 0.627 35 A CB -0.469 18.518 19.000 -0.020 0.000 0.818 35 A HN 0.636 nan 8.150 nan 0.000 0.445 36 E N -0.446 119.761 120.200 0.012 0.000 2.106 36 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 36 E C 1.897 178.411 176.600 -0.144 0.000 0.984 36 E CA 1.138 57.592 56.400 0.090 0.000 0.806 36 E CB -0.280 29.487 29.700 0.111 0.000 0.750 36 E HN 0.717 nan 8.360 nan 0.000 0.458 37 I N 0.667 121.123 120.570 -0.190 0.000 2.179 37 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 37 I C 2.377 178.380 176.117 -0.191 0.000 1.088 37 I CA 0.788 61.946 61.300 -0.237 0.000 1.357 37 I CB -0.247 37.612 38.000 -0.236 0.000 1.051 37 I HN -0.019 nan 8.210 nan 0.000 0.409 38 V N 1.087 120.906 119.914 -0.159 0.000 2.332 38 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 38 V C 2.729 178.790 176.094 -0.055 0.000 1.055 38 V CA 2.090 64.323 62.300 -0.112 0.000 1.038 38 V CB -1.045 30.714 31.823 -0.107 0.000 0.651 38 V HN 0.509 nan 8.190 nan 0.000 0.450 39 A N -0.095 122.722 122.820 -0.005 0.000 1.877 39 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 39 A C 2.422 180.030 177.584 0.040 0.000 1.186 39 A CA 2.176 54.263 52.037 0.082 0.000 0.620 39 A CB -0.813 18.340 19.000 0.255 0.000 0.822 39 A HN 0.574 nan 8.150 nan 0.000 0.443 40 A N -0.668 122.069 122.820 -0.139 0.000 1.898 40 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 40 A C 2.233 179.652 177.584 -0.275 0.000 1.181 40 A CA 1.757 53.571 52.037 -0.370 0.000 0.620 40 A CB -0.909 17.668 19.000 -0.705 0.000 0.819 40 A HN 0.387 nan 8.150 nan 0.000 0.442 41 V N 0.269 120.103 119.914 -0.132 0.000 2.358 41 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 41 V C 2.369 178.481 176.094 0.031 0.000 1.047 41 V CA 2.208 64.507 62.300 -0.002 0.000 1.035 41 V CB -0.860 30.962 31.823 -0.003 0.000 0.658 41 V HN 0.627 nan 8.190 nan 0.000 0.452 42 E N 0.266 120.466 120.200 -0.001 0.000 2.153 42 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 42 E C 2.317 178.934 176.600 0.029 0.000 0.988 42 E CA 1.179 57.592 56.400 0.022 0.000 0.811 42 E CB -0.277 29.431 29.700 0.014 0.000 0.746 42 E HN 0.615 nan 8.360 nan 0.000 0.466 43 A N 1.068 123.880 122.820 -0.014 0.000 1.877 43 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 43 A C 1.842 179.465 177.584 0.064 0.000 1.186 43 A CA 1.114 53.136 52.037 -0.026 0.000 0.620 43 A CB -0.613 18.313 19.000 -0.123 0.000 0.822 43 A HN 0.145 nan 8.150 nan 0.000 0.443 44 F N 0.322 120.282 119.950 0.017 0.000 2.234 44 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 44 F C 2.054 177.860 175.800 0.010 0.000 1.087 44 F CA 1.161 59.167 58.000 0.010 0.000 1.340 44 F CB -0.801 38.198 39.000 -0.002 0.000 1.031 44 F HN 0.316 nan 8.300 nan 0.000 0.500 45 D N -0.005 120.515 120.400 0.200 0.000 2.178 45 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 45 D C 2.145 178.498 176.300 0.088 0.000 0.980 45 D CA 1.109 55.178 54.000 0.114 0.000 0.842 45 D CB 0.017 40.866 40.800 0.081 0.000 0.948 45 D HN 0.165 nan 8.370 nan 0.000 0.472 46 R N -0.332 120.221 120.500 0.088 0.000 2.240 46 R HA 0.042 4.382 4.340 -0.000 0.000 0.203 46 R C 0.505 176.848 176.300 0.072 0.000 1.011 46 R CA -0.000 56.139 56.100 0.066 0.000 1.007 46 R CB -0.221 30.110 30.300 0.053 0.000 0.911 46 R HN 0.027 nan 8.270 nan 0.000 0.468 47 N N 2.131 120.894 118.700 0.105 0.000 2.402 47 N HA -0.032 4.708 4.740 -0.000 0.000 0.252 47 N C 0.119 175.671 175.510 0.069 0.000 1.118 47 N CA 0.281 53.392 53.050 0.102 0.000 0.945 47 N CB 0.986 39.575 38.487 0.171 0.000 1.147 47 N HN 0.128 nan 8.380 nan 0.000 0.495 48 E N 1.909 122.137 120.200 0.047 0.000 2.409 48 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 48 E C 0.792 177.405 176.600 0.021 0.000 1.024 48 E CA 0.589 57.007 56.400 0.030 0.000 0.861 48 E CB 0.377 30.092 29.700 0.025 0.000 0.788 48 E HN 0.439 nan 8.360 nan 0.000 0.521 49 K N 0.262 120.677 120.400 0.026 0.000 2.366 49 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 49 K C 0.282 176.872 176.600 -0.016 0.000 1.044 49 K CA 0.295 56.589 56.287 0.011 0.000 0.973 49 K CB 0.382 32.895 32.500 0.022 0.000 0.767 49 K HN -0.034 nan 8.250 nan 0.000 0.475 50 V N 2.396 122.297 119.914 -0.023 0.000 2.364 50 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 50 V C 1.154 177.214 176.094 -0.058 0.000 1.036 50 V CA -0.252 61.995 62.300 -0.088 0.000 0.880 50 V CB 1.318 33.054 31.823 -0.145 0.000 0.991 50 V HN 0.128 nan 8.190 nan 0.000 0.460 51 R N 3.012 123.474 120.500 -0.064 0.000 2.254 51 R HA 0.338 4.678 4.340 -0.000 0.000 0.193 51 R C -0.402 175.870 176.300 -0.047 0.000 0.929 51 R CA 0.345 56.420 56.100 -0.041 0.000 1.038 51 R CB 0.883 31.166 30.300 -0.028 0.000 1.009 51 R HN 0.533 nan 8.270 nan 0.000 0.512 52 V N 1.495 121.364 119.914 -0.075 0.000 2.888 52 V HA 0.396 4.515 4.120 -0.000 0.000 0.309 52 V C -0.769 175.261 176.094 -0.106 0.000 1.114 52 V CA -0.820 61.441 62.300 -0.065 0.000 0.940 52 V CB 2.778 34.571 31.823 -0.051 0.000 1.021 52 V HN 0.020 nan 8.190 nan 0.000 0.426 53 I N 3.454 123.986 120.570 -0.062 0.000 2.433 53 I HA 0.604 4.773 4.170 -0.000 0.000 0.292 53 I C -0.803 175.311 176.117 -0.006 0.000 1.001 53 I CA -0.895 60.371 61.300 -0.057 0.000 1.119 53 I CB 2.112 40.129 38.000 0.029 0.000 1.289 53 I HN 0.279 nan 8.210 nan 0.000 0.438 54 V N 7.147 127.059 119.914 -0.003 0.000 2.448 54 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 54 V C -0.131 176.012 176.094 0.081 0.000 1.025 54 V CA -0.566 61.757 62.300 0.038 0.000 0.859 54 V CB 1.956 33.790 31.823 0.019 0.000 0.988 54 V HN 0.465 nan 8.190 nan 0.000 0.431 55 L N 4.071 125.373 121.223 0.131 0.000 2.317 55 L HA 0.821 5.161 4.340 -0.000 0.000 0.281 55 L C -0.002 177.040 176.870 0.287 0.000 1.024 55 L CA -0.052 54.891 54.840 0.172 0.000 0.810 55 L CB 1.998 44.184 42.059 0.213 0.000 1.240 55 L HN 0.713 nan 8.230 nan 0.000 0.427 56 T N 1.100 115.774 114.554 0.200 0.000 2.769 56 T HA 0.666 5.015 4.350 -0.000 0.000 0.306 56 T C -0.854 173.877 174.700 0.051 0.000 1.400 56 T CA -0.333 61.929 62.100 0.271 0.000 1.007 56 T CB 2.002 70.975 68.868 0.175 0.000 1.392 56 T HN 0.749 nan 8.240 nan 0.000 0.500 57 G N 1.154 110.007 108.800 0.089 0.000 2.432 57 G HA2 0.639 4.598 3.960 -0.000 0.000 0.331 57 G HA3 0.639 4.598 3.960 -0.000 0.000 0.331 57 G C -1.017 173.886 174.900 0.005 0.000 1.170 57 G CA -0.670 44.403 45.100 -0.046 0.000 0.943 57 G HN 0.784 nan 8.290 nan 0.000 0.483 58 R N 0.692 121.179 120.500 -0.023 0.000 2.410 58 R HA 0.575 4.914 4.340 -0.000 0.000 0.288 58 R C 0.888 177.185 176.300 -0.005 0.000 1.051 58 R CA 1.053 57.149 56.100 -0.008 0.000 1.021 58 R CB 0.607 30.898 30.300 -0.014 0.000 1.032 58 R HN 1.371 nan 8.270 nan 0.000 0.481 59 G N 3.032 111.833 108.800 0.002 0.000 2.527 59 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.227 59 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.227 59 G C 0.148 175.050 174.900 0.003 0.000 1.291 59 G CA 0.157 45.257 45.100 0.000 0.000 0.904 59 G HN 0.779 nan 8.290 nan 0.000 0.577 60 R N 0.203 120.702 120.500 -0.001 0.000 2.276 60 R HA 0.620 4.959 4.340 -0.000 0.000 0.196 60 R C 1.041 177.338 176.300 -0.005 0.000 0.961 60 R CA 1.408 57.505 56.100 -0.005 0.000 1.024 60 R CB 0.094 30.388 30.300 -0.011 0.000 0.940 60 R HN 1.602 nan 8.270 nan 0.000 0.480 61 A N 0.227 123.050 122.820 0.004 0.000 2.337 61 A HA 0.445 4.765 4.320 -0.000 0.000 0.331 61 A C -0.312 177.310 177.584 0.064 0.000 1.137 61 A CA -0.886 51.162 52.037 0.018 0.000 0.807 61 A CB 0.749 19.751 19.000 0.004 0.000 1.250 61 A HN 0.245 nan 8.150 nan 0.000 0.468 62 F N 1.911 121.819 119.950 -0.071 0.000 2.074 62 F HA 0.487 5.014 4.527 -0.000 0.000 0.290 62 F C 0.792 176.587 175.800 -0.010 0.000 1.118 62 F CA 1.179 59.154 58.000 -0.043 0.000 1.199 62 F CB 0.041 39.003 39.000 -0.064 0.000 1.012 62 F HN 0.853 nan 8.300 nan 0.000 0.472 63 A N -0.334 122.494 122.820 0.014 0.000 2.560 63 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 63 A C -1.135 176.492 177.584 0.071 0.000 1.062 63 A CA -0.355 51.644 52.037 -0.064 0.000 0.767 63 A CB -0.056 18.807 19.000 -0.228 0.000 1.288 63 A HN 0.719 nan 8.150 nan 0.000 0.396 64 A N 1.005 123.856 122.820 0.052 0.000 2.263 64 A HA 0.941 5.261 4.320 -0.000 0.000 0.318 64 A C 0.769 178.422 177.584 0.115 0.000 1.111 64 A CA -0.041 52.042 52.037 0.077 0.000 0.901 64 A CB 0.526 19.556 19.000 0.051 0.000 1.280 64 A HN 2.219 nan 8.150 nan 0.000 0.503 65 G N -1.355 107.523 108.800 0.129 0.000 2.588 65 G HA2 0.573 4.533 3.960 -0.000 0.000 0.281 65 G HA3 0.573 4.533 3.960 -0.000 0.000 0.281 65 G C 0.409 175.388 174.900 0.131 0.000 1.236 65 G CA 0.046 45.243 45.100 0.160 0.000 0.969 65 G HN 1.506 nan 8.290 nan 0.000 0.504 66 A N 0.383 123.290 122.820 0.145 0.000 2.531 66 A HA 0.323 4.643 4.320 -0.000 0.000 0.236 66 A C 0.842 178.479 177.584 0.089 0.000 1.062 66 A CA 0.079 52.184 52.037 0.113 0.000 0.760 66 A CB -0.097 18.974 19.000 0.119 0.000 0.995 66 A HN 0.787 nan 8.150 nan 0.000 0.501 67 D N 1.686 122.126 120.400 0.068 0.000 2.368 67 D HA 0.011 4.651 4.640 -0.000 0.000 0.240 67 D C 0.936 177.269 176.300 0.055 0.000 1.169 67 D CA -0.643 53.391 54.000 0.056 0.000 0.906 67 D CB 0.586 41.412 40.800 0.043 0.000 1.187 67 D HN 0.276 nan 8.370 nan 0.000 0.435 68 I N 0.558 121.158 120.570 0.050 0.000 2.286 68 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 68 I C 2.589 178.730 176.117 0.041 0.000 1.115 68 I CA 1.276 62.604 61.300 0.047 0.000 1.392 68 I CB -1.034 36.992 38.000 0.042 0.000 1.065 68 I HN 0.616 nan 8.210 nan 0.000 0.418 69 Q N 0.731 120.552 119.800 0.036 0.000 2.096 69 Q HA -0.273 4.066 4.340 -0.000 0.000 0.204 69 Q C 2.167 178.187 176.000 0.032 0.000 0.982 69 Q CA 2.164 57.985 55.803 0.031 0.000 0.850 69 Q CB -0.001 28.752 28.738 0.026 0.000 0.901 69 Q HN 0.551 nan 8.270 nan 0.000 0.422 70 E N -0.398 119.824 120.200 0.036 0.000 2.072 70 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 70 E C 1.980 178.604 176.600 0.040 0.000 0.982 70 E CA 1.084 57.506 56.400 0.036 0.000 0.803 70 E CB -0.035 29.688 29.700 0.039 0.000 0.755 70 E HN 0.422 nan 8.360 nan 0.000 0.453 71 M N 0.238 119.868 119.600 0.049 0.000 2.229 71 M HA -0.058 4.421 4.480 -0.000 0.000 0.264 71 M C 2.393 178.721 176.300 0.047 0.000 1.063 71 M CA 1.213 56.545 55.300 0.054 0.000 1.114 71 M CB -0.089 32.550 32.600 0.065 0.000 1.387 71 M HN 0.204 nan 8.290 nan 0.000 0.420 72 A N 0.588 123.433 122.820 0.041 0.000 2.125 72 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 72 A C 2.013 179.617 177.584 0.033 0.000 1.156 72 A CA 1.349 53.407 52.037 0.036 0.000 0.671 72 A CB -0.476 18.543 19.000 0.032 0.000 0.794 72 A HN 0.453 nan 8.150 nan 0.000 0.459 73 K N 0.173 120.593 120.400 0.034 0.000 2.366 73 K HA -0.003 4.317 4.320 -0.000 0.000 0.198 73 K C -0.408 176.214 176.600 0.037 0.000 1.044 73 K CA 0.402 56.709 56.287 0.032 0.000 0.973 73 K CB 0.022 32.540 32.500 0.029 0.000 0.767 73 K HN 0.463 nan 8.250 nan 0.000 0.475 74 D N 2.011 122.435 120.400 0.040 0.000 2.329 74 D HA 0.101 4.741 4.640 -0.000 0.000 0.246 74 D C -0.268 176.059 176.300 0.044 0.000 1.111 74 D CA 0.123 54.150 54.000 0.045 0.000 0.941 74 D CB 1.250 42.079 40.800 0.048 0.000 1.169 74 D HN 0.190 nan 8.370 nan 0.000 0.441 75 D N -2.418 118.011 120.400 0.048 0.000 2.615 75 D HA 0.282 4.921 4.640 -0.000 0.000 0.267 75 D C -2.485 173.840 176.300 0.040 0.000 1.236 75 D CA -1.271 52.754 54.000 0.042 0.000 0.839 75 D CB 1.202 42.027 40.800 0.042 0.000 1.380 75 D HN -0.102 nan 8.370 nan 0.000 0.433 76 P HA -0.160 nan 4.420 nan 0.000 0.216 76 P C 1.248 178.544 177.300 -0.006 0.000 1.157 76 P CA 1.034 64.140 63.100 0.011 0.000 0.880 76 P CB 0.088 31.788 31.700 0.000 0.000 0.791 77 I N -1.020 119.554 120.570 0.006 0.000 2.286 77 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 77 I C 2.556 178.721 176.117 0.079 0.000 1.104 77 I CA 1.345 62.641 61.300 -0.005 0.000 1.397 77 I CB -1.389 36.650 38.000 0.066 0.000 1.072 77 I HN -0.006 nan 8.210 nan 0.000 0.417 78 R N 1.301 121.877 120.500 0.127 0.000 2.091 78 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 78 R C 2.371 178.749 176.300 0.130 0.000 1.136 78 R CA 1.395 57.593 56.100 0.164 0.000 0.959 78 R CB -0.211 30.152 30.300 0.106 0.000 0.856 78 R HN 0.284 nan 8.270 nan 0.000 0.437 79 L N 0.430 121.695 121.223 0.070 0.000 2.056 79 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 79 L C 2.587 179.477 176.870 0.034 0.000 1.078 79 L CA 1.389 56.259 54.840 0.051 0.000 0.749 79 L CB -0.455 41.638 42.059 0.058 0.000 0.901 79 L HN 0.268 nan 8.230 nan 0.000 0.433 80 E N 0.005 120.186 120.200 -0.032 0.000 2.058 80 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 80 E C 2.006 178.540 176.600 -0.110 0.000 0.997 80 E CA 1.833 58.147 56.400 -0.143 0.000 0.801 80 E CB -0.360 29.140 29.700 -0.335 0.000 0.746 80 E HN 0.411 nan 8.360 nan 0.000 0.450 81 W N 0.094 121.406 121.300 0.019 0.000 2.436 81 W HA 0.035 4.695 4.660 -0.000 0.000 0.284 81 W C 2.136 178.658 176.519 0.005 0.000 1.225 81 W CA 0.175 57.528 57.345 0.012 0.000 1.271 81 W CB -0.122 29.343 29.460 0.009 0.000 1.114 81 W HN 0.095 nan 8.180 nan 0.000 0.559 82 L N 0.486 121.838 121.223 0.215 0.000 2.046 82 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 82 L C 1.237 178.145 176.870 0.063 0.000 1.077 82 L CA 1.135 56.038 54.840 0.105 0.000 0.747 82 L CB -0.826 41.258 42.059 0.041 0.000 0.896 82 L HN 0.082 nan 8.230 nan 0.000 0.432 83 N N 0.687 119.418 118.700 0.053 0.000 2.714 83 N HA -0.267 4.473 4.740 -0.000 0.000 0.252 83 N C 1.200 176.710 175.510 0.000 0.000 1.014 83 N CA 0.989 54.070 53.050 0.052 0.000 0.735 83 N CB -0.501 38.038 38.487 0.087 0.000 0.924 83 N HN 0.628 nan 8.380 nan 0.000 0.540 84 Q N -1.560 118.152 119.800 -0.146 0.000 2.291 84 Q HA -0.142 4.197 4.340 -0.000 0.000 0.206 84 Q C 0.921 176.820 176.000 -0.168 0.000 0.976 84 Q CA 1.331 56.996 55.803 -0.229 0.000 0.875 84 Q CB -0.351 28.149 28.738 -0.397 0.000 0.927 84 Q HN 0.513 nan 8.270 nan 0.000 0.450 85 F N 0.961 121.035 119.950 0.205 0.000 2.802 85 F HA 0.268 4.795 4.527 -0.000 0.000 0.300 85 F C 2.246 178.191 175.800 0.242 0.000 1.168 85 F CA 0.293 58.460 58.000 0.278 0.000 1.433 85 F CB -0.277 38.790 39.000 0.112 0.000 1.115 85 F HN 0.191 nan 8.300 nan 0.000 0.582 86 A N -0.158 122.814 122.820 0.255 0.000 1.969 86 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 86 A C 1.998 179.676 177.584 0.157 0.000 1.169 86 A CA 1.736 53.881 52.037 0.180 0.000 0.635 86 A CB -0.540 18.529 19.000 0.114 0.000 0.810 86 A HN 0.182 nan 8.150 nan 0.000 0.445 87 D N -1.257 119.222 120.400 0.131 0.000 2.144 87 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 87 D C 1.529 177.836 176.300 0.012 0.000 0.978 87 D CA 0.880 54.892 54.000 0.020 0.000 0.833 87 D CB -0.296 40.455 40.800 -0.081 0.000 0.961 87 D HN 0.715 nan 8.370 nan 0.000 0.470 88 W N 1.365 122.734 121.300 0.116 0.000 2.436 88 W HA -0.049 4.611 4.660 -0.000 0.000 0.284 88 W C 1.950 178.527 176.519 0.096 0.000 1.225 88 W CA 0.436 57.859 57.345 0.129 0.000 1.271 88 W CB -0.068 29.517 29.460 0.207 0.000 1.114 88 W HN -0.089 nan 8.180 nan 0.000 0.559 89 D N -0.251 120.327 120.400 0.298 0.000 2.178 89 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 89 D C 1.985 178.358 176.300 0.121 0.000 0.974 89 D CA 1.121 55.231 54.000 0.184 0.000 0.841 89 D CB -0.377 40.512 40.800 0.148 0.000 0.953 89 D HN 0.238 nan 8.370 nan 0.000 0.478 90 R N 0.131 120.688 120.500 0.094 0.000 2.115 90 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 90 R C 2.464 178.789 176.300 0.042 0.000 1.111 90 R CA 0.477 56.608 56.100 0.052 0.000 0.976 90 R CB -0.175 30.140 30.300 0.025 0.000 0.870 90 R HN 0.212 nan 8.270 nan 0.000 0.445 91 L N -0.003 121.244 121.223 0.041 0.000 2.093 91 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 91 L C 2.121 179.037 176.870 0.076 0.000 1.085 91 L CA 1.006 55.867 54.840 0.035 0.000 0.755 91 L CB -0.261 41.800 42.059 0.003 0.000 0.904 91 L HN 0.138 nan 8.230 nan 0.000 0.435 92 S N 0.530 116.294 115.700 0.106 0.000 2.419 92 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 92 S C 1.664 176.299 174.600 0.059 0.000 1.016 92 S CA 1.205 59.460 58.200 0.092 0.000 0.974 92 S CB -0.224 63.036 63.200 0.100 0.000 0.786 92 S HN 0.563 nan 8.310 nan 0.000 0.492 93 I N -1.320 119.283 120.570 0.054 0.000 3.904 93 I HA 0.302 4.471 4.170 -0.000 0.000 0.333 93 I C -0.182 175.958 176.117 0.039 0.000 1.361 93 I CA -0.375 60.950 61.300 0.041 0.000 1.116 93 I CB -0.038 37.988 38.000 0.042 0.000 1.028 93 I HN -0.165 nan 8.210 nan 0.000 0.398 94 V N 2.731 122.669 119.914 0.041 0.000 2.540 94 V HA 0.010 4.130 4.120 -0.000 0.000 0.297 94 V C 1.302 177.418 176.094 0.036 0.000 1.024 94 V CA 0.469 62.793 62.300 0.041 0.000 1.105 94 V CB 0.748 32.598 31.823 0.044 0.000 0.938 94 V HN 0.434 nan 8.190 nan 0.000 0.482 95 K N 1.931 122.352 120.400 0.035 0.000 2.262 95 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 95 K C 0.767 177.381 176.600 0.023 0.000 1.049 95 K CA 0.309 56.613 56.287 0.029 0.000 0.979 95 K CB 0.102 32.621 32.500 0.032 0.000 0.773 95 K HN 0.680 nan 8.250 nan 0.000 0.474 96 T N 3.532 118.103 114.554 0.028 0.000 2.919 96 T HA 0.107 4.457 4.350 -0.000 0.000 0.302 96 T C -2.530 172.178 174.700 0.015 0.000 1.031 96 T CA -1.187 60.924 62.100 0.019 0.000 1.127 96 T CB 0.962 69.847 68.868 0.028 0.000 0.952 96 T HN -0.109 nan 8.240 nan 0.000 0.540 97 P HA 0.122 nan 4.420 nan 0.000 0.264 97 P C -0.505 176.800 177.300 0.008 0.000 1.193 97 P CA 0.384 63.484 63.100 0.001 0.000 0.763 97 P CB 0.343 32.036 31.700 -0.012 0.000 0.810 98 M N 3.944 123.555 119.600 0.019 0.000 2.326 98 M HA 0.425 4.905 4.480 -0.000 0.000 0.306 98 M C -0.934 175.387 176.300 0.036 0.000 1.054 98 M CA -0.701 54.619 55.300 0.034 0.000 0.922 98 M CB 1.869 34.501 32.600 0.053 0.000 1.632 98 M HN 0.111 nan 8.290 nan 0.000 0.436 99 I N 2.256 122.850 120.570 0.039 0.000 2.509 99 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 99 I C -0.040 176.117 176.117 0.066 0.000 1.020 99 I CA -0.878 60.444 61.300 0.037 0.000 1.088 99 I CB 1.696 39.707 38.000 0.018 0.000 1.267 99 I HN 0.709 nan 8.210 nan 0.000 0.430 100 A N 4.844 127.699 122.820 0.057 0.000 2.260 100 A HA 0.797 5.117 4.320 -0.000 0.000 0.314 100 A C 0.047 177.628 177.584 -0.005 0.000 1.257 100 A CA -0.541 51.539 52.037 0.072 0.000 0.871 100 A CB 0.753 19.764 19.000 0.018 0.000 1.166 100 A HN 0.824 nan 8.150 nan 0.000 0.522 101 A N 3.198 126.052 122.820 0.056 0.000 2.582 101 A HA 0.532 4.852 4.320 -0.000 0.000 0.336 101 A C -0.199 177.370 177.584 -0.024 0.000 1.445 101 A CA -0.354 51.696 52.037 0.021 0.000 0.997 101 A CB -0.238 18.802 19.000 0.066 0.000 1.148 101 A HN 0.898 nan 8.150 nan 0.000 0.514 102 V N 4.804 124.587 119.914 -0.219 0.000 2.370 102 V HA 0.006 4.126 4.120 -0.000 0.000 0.257 102 V C 1.210 177.223 176.094 -0.136 0.000 1.064 102 V CA -0.039 62.026 62.300 -0.390 0.000 0.975 102 V CB -0.350 31.173 31.823 -0.500 0.000 1.067 102 V HN 0.974 nan 8.190 nan 0.000 0.485 103 N N 3.832 122.541 118.700 0.015 0.000 2.467 103 N HA 0.109 4.849 4.740 -0.000 0.000 0.184 103 N C 0.612 176.105 175.510 -0.028 0.000 1.106 103 N CA 0.874 53.932 53.050 0.013 0.000 0.892 103 N CB 1.292 39.818 38.487 0.066 0.000 0.969 103 N HN 0.656 nan 8.380 nan 0.000 0.454 104 G N 0.244 109.004 108.800 -0.068 0.000 2.512 104 G HA2 0.261 4.221 3.960 -0.000 0.000 0.186 104 G HA3 0.261 4.221 3.960 -0.000 0.000 0.186 104 G C -1.456 173.325 174.900 -0.199 0.000 1.189 104 G CA -0.871 44.161 45.100 -0.113 0.000 0.994 104 G HN 0.081 nan 8.290 nan 0.000 0.506 105 L N 1.350 122.489 121.223 -0.140 0.000 2.540 105 L HA 0.401 4.741 4.340 -0.000 0.000 0.276 105 L C 0.579 177.384 176.870 -0.108 0.000 1.212 105 L CA 0.356 55.094 54.840 -0.171 0.000 0.893 105 L CB 0.813 42.820 42.059 -0.087 0.000 1.138 105 L HN 0.698 nan 8.230 nan 0.000 0.491 106 A N 6.618 129.291 122.820 -0.244 0.000 2.943 106 A HA 0.640 4.960 4.320 -0.000 0.000 0.327 106 A C -0.634 176.900 177.584 -0.082 0.000 1.141 106 A CA -0.463 51.548 52.037 -0.044 0.000 0.773 106 A CB 0.287 19.172 19.000 -0.192 0.000 1.143 106 A HN 0.606 nan 8.150 nan 0.000 0.463 107 L N 1.440 122.672 121.223 0.015 0.000 2.334 107 L HA 0.757 5.097 4.340 -0.000 0.000 0.276 107 L C 1.336 178.288 176.870 0.136 0.000 1.014 107 L CA -0.015 54.838 54.840 0.021 0.000 0.815 107 L CB 1.572 43.640 42.059 0.016 0.000 1.268 107 L HN 0.940 nan 8.230 nan 0.000 0.428 108 G N 2.179 111.082 108.800 0.170 0.000 2.629 108 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.313 108 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.313 108 G C 0.923 176.031 174.900 0.346 0.000 1.217 108 G CA 0.458 45.758 45.100 0.333 0.000 0.994 108 G HN 0.991 nan 8.290 nan 0.000 0.549 109 G N 0.542 109.512 108.800 0.282 0.000 2.450 109 G HA2 0.165 4.125 3.960 -0.000 0.000 0.220 109 G HA3 0.165 4.125 3.960 -0.000 0.000 0.220 109 G C 1.885 177.049 174.900 0.439 0.000 1.130 109 G CA 2.096 47.382 45.100 0.310 0.000 0.760 109 G HN 1.781 nan 8.290 nan 0.000 0.557 110 G N 0.295 109.311 108.800 0.361 0.000 2.418 110 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 110 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 110 G C 1.603 176.831 174.900 0.547 0.000 1.158 110 G CA 0.875 46.221 45.100 0.409 0.000 0.771 110 G HN 0.288 nan 8.290 nan 0.000 0.545 111 F N 1.812 121.878 119.950 0.194 0.000 2.146 111 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 111 F C 2.507 178.439 175.800 0.220 0.000 1.096 111 F CA 1.297 59.363 58.000 0.111 0.000 1.275 111 F CB -0.598 38.173 39.000 -0.382 0.000 1.008 111 F HN 0.304 nan 8.300 nan 0.000 0.480 112 E N -0.173 120.267 120.200 0.400 0.000 2.153 112 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 112 E C 2.098 178.976 176.600 0.464 0.000 0.988 112 E CA 1.099 57.647 56.400 0.245 0.000 0.811 112 E CB -0.329 29.324 29.700 -0.077 0.000 0.746 112 E HN 0.302 nan 8.360 nan 0.000 0.466 113 L N 0.793 122.410 121.223 0.656 0.000 2.056 113 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 113 L C 2.180 179.350 176.870 0.499 0.000 1.078 113 L CA 1.907 57.129 54.840 0.637 0.000 0.749 113 L CB -0.594 41.780 42.059 0.525 0.000 0.901 113 L HN 0.025 nan 8.230 nan 0.000 0.433 114 A N -0.479 122.660 122.820 0.531 0.000 1.902 114 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 114 A C 2.239 179.953 177.584 0.217 0.000 1.181 114 A CA 1.925 54.152 52.037 0.316 0.000 0.623 114 A CB -0.951 18.180 19.000 0.218 0.000 0.818 114 A HN 0.498 nan 8.150 nan 0.000 0.443 115 L N -0.184 121.171 121.223 0.220 0.000 2.265 115 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 115 L C 2.441 179.373 176.870 0.103 0.000 1.117 115 L CA 1.151 56.046 54.840 0.092 0.000 0.782 115 L CB -0.272 41.775 42.059 -0.020 0.000 0.914 115 L HN 0.289 nan 8.230 nan 0.000 0.441 116 S N -1.428 114.382 115.700 0.184 0.000 2.481 116 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 116 S C 0.985 175.661 174.600 0.126 0.000 0.996 116 S CA 0.038 58.343 58.200 0.175 0.000 0.942 116 S CB -0.262 63.098 63.200 0.268 0.000 0.768 116 S HN 0.364 nan 8.310 nan 0.000 0.520 117 C N 2.250 121.624 119.300 0.123 0.000 2.480 117 C HA 0.233 4.692 4.460 -0.000 0.000 0.358 117 C C 1.718 176.738 174.990 0.050 0.000 1.309 117 C CA -0.832 58.239 59.018 0.089 0.000 2.465 117 C CB 0.408 28.208 27.740 0.100 0.000 2.379 117 C HN 0.485 nan 8.230 nan 0.000 0.642 118 D N 0.038 120.458 120.400 0.033 0.000 2.213 118 D HA 0.112 4.752 4.640 -0.000 0.000 0.205 118 D C 0.109 176.409 176.300 -0.000 0.000 0.961 118 D CA 1.253 55.260 54.000 0.012 0.000 0.853 118 D CB 0.199 41.003 40.800 0.007 0.000 0.967 118 D HN 0.408 nan 8.370 nan 0.000 0.496 119 L N 0.378 121.603 121.223 0.002 0.000 2.393 119 L HA 0.505 4.845 4.340 -0.000 0.000 0.260 119 L C -0.833 176.029 176.870 -0.013 0.000 1.002 119 L CA -0.757 54.076 54.840 -0.012 0.000 0.818 119 L CB 2.978 45.030 42.059 -0.011 0.000 1.369 119 L HN -0.288 nan 8.230 nan 0.000 0.412 120 I N 2.114 122.663 120.570 -0.034 0.000 2.447 120 I HA 0.411 4.580 4.170 -0.000 0.000 0.287 120 I C -0.843 175.250 176.117 -0.041 0.000 1.023 120 I CA -0.749 60.524 61.300 -0.046 0.000 1.083 120 I CB 2.283 40.231 38.000 -0.086 0.000 1.245 120 I HN 0.139 nan 8.210 nan 0.000 0.434 121 V N 5.508 125.404 119.914 -0.029 0.000 2.370 121 V HA 0.746 4.866 4.120 -0.000 0.000 0.283 121 V C 0.235 176.319 176.094 -0.018 0.000 1.023 121 V CA -0.381 61.908 62.300 -0.020 0.000 0.857 121 V CB 1.426 33.242 31.823 -0.012 0.000 0.985 121 V HN 0.822 nan 8.190 nan 0.000 0.443 122 A N 3.625 126.445 122.820 -0.001 0.000 2.356 122 A HA 0.849 5.169 4.320 -0.000 0.000 0.323 122 A C 0.016 177.594 177.584 -0.011 0.000 1.119 122 A CA -0.443 51.600 52.037 0.010 0.000 0.790 122 A CB 1.851 20.919 19.000 0.113 0.000 1.273 122 A HN 0.785 nan 8.150 nan 0.000 0.452 123 S N 0.227 115.905 115.700 -0.037 0.000 2.669 123 S HA 0.316 4.786 4.470 -0.000 0.000 0.270 123 S C 1.086 175.660 174.600 -0.043 0.000 1.225 123 S CA 0.199 58.377 58.200 -0.037 0.000 0.991 123 S CB 0.921 64.096 63.200 -0.043 0.000 0.987 123 S HN 0.699 nan 8.310 nan 0.000 0.552 124 S N 1.717 117.396 115.700 -0.035 0.000 2.515 124 S HA 0.080 4.549 4.470 -0.000 0.000 0.231 124 S C 1.682 176.249 174.600 -0.054 0.000 0.987 124 S CA 0.671 58.850 58.200 -0.034 0.000 0.936 124 S CB -0.364 62.823 63.200 -0.022 0.000 0.766 124 S HN 0.794 nan 8.310 nan 0.000 0.528 125 A N 0.899 123.680 122.820 -0.065 0.000 2.238 125 A HA 0.589 4.909 4.320 -0.000 0.000 0.208 125 A C 1.022 178.523 177.584 -0.138 0.000 1.177 125 A CA 0.237 52.227 52.037 -0.079 0.000 0.804 125 A CB -0.265 18.699 19.000 -0.059 0.000 0.823 125 A HN 0.434 nan 8.150 nan 0.000 0.482 126 A N 0.133 122.841 122.820 -0.186 0.000 2.354 126 A HA 0.593 4.913 4.320 -0.000 0.000 0.269 126 A C -0.049 177.265 177.584 -0.449 0.000 1.109 126 A CA -0.217 51.596 52.037 -0.374 0.000 0.800 126 A CB 0.305 19.041 19.000 -0.439 0.000 1.045 126 A HN 0.450 nan 8.150 nan 0.000 0.489 127 E N 0.294 120.093 120.200 -0.668 0.000 2.331 127 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 127 E C -1.859 174.205 176.600 -0.894 0.000 0.895 127 E CA -0.254 55.817 56.400 -0.548 0.000 0.753 127 E CB 2.006 31.537 29.700 -0.282 0.000 1.216 127 E HN 0.551 nan 8.360 nan 0.000 0.434 128 F N 0.484 120.101 119.950 -0.555 0.000 2.532 128 F HA 0.785 5.312 4.527 -0.000 0.000 0.321 128 F C 0.673 175.983 175.800 -0.816 0.000 1.089 128 F CA -0.476 56.919 58.000 -1.009 0.000 0.926 128 F CB 2.508 40.453 39.000 -1.759 0.000 1.168 128 F HN 0.527 nan 8.300 nan 0.000 0.459 129 G N 0.901 109.394 108.800 -0.513 0.000 2.523 129 G HA2 0.548 4.508 3.960 -0.000 0.000 0.291 129 G HA3 0.548 4.508 3.960 -0.000 0.000 0.291 129 G C -2.332 172.461 174.900 -0.178 0.000 1.450 129 G CA -0.711 44.289 45.100 -0.167 0.000 0.790 129 G HN 0.254 nan 8.290 nan 0.000 0.496 130 F N 1.536 121.673 119.950 0.312 0.000 2.564 130 F HA 0.391 4.918 4.527 -0.000 0.000 0.361 130 F C -1.465 174.443 175.800 0.180 0.000 1.161 130 F CA -2.299 55.841 58.000 0.234 0.000 1.198 130 F CB 2.510 41.628 39.000 0.196 0.000 1.424 130 F HN 0.230 nan 8.300 nan 0.000 0.517 131 P HA -0.031 nan 4.420 nan 0.000 0.245 131 P C 0.751 178.159 177.300 0.181 0.000 1.212 131 P CA 0.682 63.903 63.100 0.201 0.000 0.774 131 P CB 0.430 32.216 31.700 0.143 0.000 0.999 132 E N 0.316 120.641 120.200 0.208 0.000 2.097 132 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 132 E C 2.019 178.690 176.600 0.118 0.000 1.000 132 E CA 1.092 57.583 56.400 0.151 0.000 0.804 132 E CB -1.285 28.498 29.700 0.137 0.000 0.740 132 E HN 0.048 nan 8.360 nan 0.000 0.454 133 V N 1.531 121.526 119.914 0.136 0.000 2.469 133 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 133 V C 1.244 177.388 176.094 0.085 0.000 1.064 133 V CA 1.874 64.241 62.300 0.111 0.000 1.066 133 V CB -0.329 31.583 31.823 0.148 0.000 0.667 133 V HN 0.318 nan 8.190 nan 0.000 0.461 134 N N 0.002 118.758 118.700 0.093 0.000 2.512 134 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 134 N C 1.317 176.861 175.510 0.057 0.000 1.073 134 N CA 0.993 54.085 53.050 0.070 0.000 0.911 134 N CB -0.082 38.450 38.487 0.075 0.000 0.964 134 N HN 0.485 nan 8.380 nan 0.000 0.447 135 L N -0.978 120.282 121.223 0.063 0.000 2.640 135 L HA 0.253 4.593 4.340 -0.000 0.000 0.230 135 L C 1.180 178.076 176.870 0.044 0.000 1.123 135 L CA 0.059 54.931 54.840 0.054 0.000 0.900 135 L CB 0.086 42.183 42.059 0.063 0.000 1.146 135 L HN 0.122 nan 8.230 nan 0.000 0.484 136 G N 0.520 109.344 108.800 0.040 0.000 2.175 136 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 136 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 136 G C 0.280 175.198 174.900 0.031 0.000 0.982 136 G CA 0.254 45.371 45.100 0.028 0.000 0.641 136 G HN 0.226 nan 8.290 nan 0.000 0.527 137 V N -2.552 117.388 119.914 0.043 0.000 4.198 137 V HA 0.988 5.108 4.120 -0.000 0.000 0.288 137 V C 0.373 176.489 176.094 0.038 0.000 1.363 137 V CA -0.054 62.270 62.300 0.039 0.000 0.908 137 V CB 1.569 33.422 31.823 0.050 0.000 1.293 137 V HN 1.249 nan 8.190 nan 0.000 0.463 138 M N -1.955 117.656 119.600 0.019 0.000 2.880 138 M HA 0.748 5.228 4.480 -0.000 0.000 0.269 138 M C -3.261 172.996 176.300 -0.071 0.000 1.248 138 M CA -1.610 53.680 55.300 -0.017 0.000 0.821 138 M CB 1.486 34.060 32.600 -0.044 0.000 1.650 138 M HN 0.330 nan 8.290 nan 0.000 0.479 139 P HA 0.333 nan 4.420 nan 0.000 0.276 139 P C 0.089 177.177 177.300 -0.353 0.000 1.230 139 P CA 0.075 63.007 63.100 -0.280 0.000 0.776 139 P CB 0.822 32.147 31.700 -0.626 0.000 0.888 140 G N 1.385 109.926 108.800 -0.430 0.000 3.274 140 G HA2 0.329 4.289 3.960 -0.000 0.000 0.250 140 G HA3 0.329 4.289 3.960 -0.000 0.000 0.250 140 G C 0.466 174.560 174.900 -1.345 0.000 1.024 140 G CA 0.083 44.687 45.100 -0.826 0.000 0.840 140 G HN 0.572 nan 8.290 nan 0.000 0.522 141 A N 0.036 122.324 122.820 -0.887 0.000 3.041 141 A HA 0.596 4.915 4.320 -0.000 0.000 0.307 141 A C 1.497 178.731 177.584 -0.583 0.000 1.116 141 A CA 0.624 52.107 52.037 -0.923 0.000 1.001 141 A CB -0.563 17.408 19.000 -1.716 0.000 1.112 141 A HN 1.390 nan 8.150 nan 0.000 0.556 142 G N -0.982 107.551 108.800 -0.445 0.000 2.217 142 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 142 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 142 G C 1.436 176.148 174.900 -0.313 0.000 0.990 142 G CA 0.699 45.625 45.100 -0.290 0.000 0.627 142 G HN 1.449 nan 8.290 nan 0.000 0.522 143 G N 0.697 109.244 108.800 -0.422 0.000 2.476 143 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 143 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 143 G C 2.015 176.529 174.900 -0.642 0.000 1.164 143 G CA 2.967 47.703 45.100 -0.607 0.000 0.768 143 G HN 1.617 nan 8.290 nan 0.000 0.560 144 T N -1.993 112.225 114.554 -0.560 0.000 2.915 144 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 144 T C 2.213 176.754 174.700 -0.265 0.000 1.071 144 T CA 1.605 63.469 62.100 -0.395 0.000 1.132 144 T CB -0.094 68.586 68.868 -0.313 0.000 0.878 144 T HN 0.237 nan 8.240 nan 0.000 0.479 145 Q N 1.269 120.923 119.800 -0.243 0.000 2.008 145 Q HA 0.168 4.508 4.340 -0.000 0.000 0.196 145 Q C 2.702 178.615 176.000 -0.145 0.000 0.973 145 Q CA 1.109 56.810 55.803 -0.170 0.000 0.826 145 Q CB -0.392 28.257 28.738 -0.149 0.000 0.894 145 Q HN 0.573 nan 8.270 nan 0.000 0.439 146 R N 0.357 120.765 120.500 -0.153 0.000 2.096 146 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 146 R C 2.356 178.576 176.300 -0.134 0.000 1.127 146 R CA 0.827 56.852 56.100 -0.125 0.000 0.968 146 R CB -0.414 29.817 30.300 -0.115 0.000 0.861 146 R HN 0.103 nan 8.270 nan 0.000 0.440 147 L N 0.666 121.789 121.223 -0.167 0.000 2.056 147 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 147 L C 2.001 178.821 176.870 -0.083 0.000 1.078 147 L CA 1.904 56.667 54.840 -0.128 0.000 0.749 147 L CB -0.565 41.441 42.059 -0.088 0.000 0.901 147 L HN 0.064 nan 8.230 nan 0.000 0.433 148 T N -0.534 113.960 114.554 -0.099 0.000 2.746 148 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 148 T C 1.867 176.528 174.700 -0.065 0.000 1.039 148 T CA 1.583 63.634 62.100 -0.081 0.000 1.142 148 T CB -0.150 68.657 68.868 -0.102 0.000 0.866 148 T HN 0.335 nan 8.240 nan 0.000 0.444 149 K N 0.566 120.924 120.400 -0.070 0.000 2.148 149 K HA 0.081 4.400 4.320 -0.000 0.000 0.204 149 K C 2.170 178.741 176.600 -0.048 0.000 1.050 149 K CA 0.844 57.098 56.287 -0.055 0.000 0.942 149 K CB -0.209 32.258 32.500 -0.055 0.000 0.724 149 K HN 0.317 nan 8.250 nan 0.000 0.446 150 L N 0.422 121.613 121.223 -0.054 0.000 2.095 150 L HA -0.021 4.319 4.340 -0.000 0.000 0.204 150 L C 2.106 178.955 176.870 -0.034 0.000 1.080 150 L CA 0.937 55.748 54.840 -0.048 0.000 0.759 150 L CB -0.064 41.957 42.059 -0.063 0.000 0.914 150 L HN 0.219 nan 8.230 nan 0.000 0.439 151 I N -3.833 116.722 120.570 -0.024 0.000 4.240 151 I HA 0.535 4.705 4.170 -0.000 0.000 0.331 151 I C 0.594 176.714 176.117 0.005 0.000 1.381 151 I CA -0.216 61.084 61.300 0.000 0.000 1.136 151 I CB 0.447 38.463 38.000 0.027 0.000 1.137 151 I HN 0.087 nan 8.210 nan 0.000 0.411 152 G N 2.779 111.570 108.800 -0.015 0.000 2.712 152 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 152 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 152 G C -2.152 172.725 174.900 -0.038 0.000 1.321 152 G CA -0.236 44.849 45.100 -0.024 0.000 0.813 152 G HN 0.099 nan 8.290 nan 0.000 0.599 153 P HA -0.080 nan 4.420 nan 0.000 0.219 153 P C 1.595 178.820 177.300 -0.125 0.000 1.150 153 P CA 1.225 64.264 63.100 -0.102 0.000 0.814 153 P CB 0.105 31.746 31.700 -0.099 0.000 0.787 154 K N 0.542 120.891 120.400 -0.084 0.000 2.002 154 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 154 K C 2.380 178.934 176.600 -0.076 0.000 1.048 154 K CA 1.331 57.566 56.287 -0.086 0.000 0.930 154 K CB -0.500 31.973 32.500 -0.045 0.000 0.714 154 K HN 0.221 nan 8.250 nan 0.000 0.438 155 R N 0.246 120.742 120.500 -0.008 0.000 2.093 155 R HA 0.036 4.376 4.340 -0.000 0.000 0.224 155 R C 2.417 178.812 176.300 0.158 0.000 1.101 155 R CA 0.897 57.044 56.100 0.078 0.000 0.979 155 R CB -0.297 30.100 30.300 0.162 0.000 0.877 155 R HN 0.168 nan 8.270 nan 0.000 0.441 156 A N 1.477 124.348 122.820 0.085 0.000 1.883 156 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 156 A C 2.148 179.712 177.584 -0.032 0.000 1.186 156 A CA 1.212 53.301 52.037 0.087 0.000 0.624 156 A CB -0.597 18.386 19.000 -0.028 0.000 0.822 156 A HN 0.180 nan 8.150 nan 0.000 0.444 157 L N -0.843 120.220 121.223 -0.268 0.000 2.131 157 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 157 L C 2.630 179.241 176.870 -0.431 0.000 1.092 157 L CA 1.656 56.110 54.840 -0.642 0.000 0.759 157 L CB -0.455 40.953 42.059 -1.085 0.000 0.903 157 L HN 0.607 nan 8.230 nan 0.000 0.435 158 E N -0.112 119.945 120.200 -0.239 0.000 2.038 158 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 158 E C 2.101 178.599 176.600 -0.170 0.000 1.000 158 E CA 1.858 58.130 56.400 -0.213 0.000 0.803 158 E CB -0.177 29.301 29.700 -0.371 0.000 0.750 158 E HN 0.450 nan 8.360 nan 0.000 0.448 159 W N 0.604 121.939 121.300 0.058 0.000 2.381 159 W HA -0.037 4.623 4.660 -0.000 0.000 0.301 159 W C 2.257 178.890 176.519 0.190 0.000 1.205 159 W CA 0.316 57.746 57.345 0.141 0.000 1.285 159 W CB -0.290 29.281 29.460 0.185 0.000 1.133 159 W HN 0.111 nan 8.180 nan 0.000 0.521 160 L N -1.544 119.872 121.223 0.321 0.000 2.093 160 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 160 L C 2.241 179.291 176.870 0.300 0.000 1.085 160 L CA 0.882 55.862 54.840 0.232 0.000 0.755 160 L CB -0.756 41.306 42.059 0.005 0.000 0.904 160 L HN 0.087 nan 8.230 nan 0.000 0.435 161 W N 0.231 121.578 121.300 0.078 0.000 2.476 161 W HA -0.059 4.601 4.660 -0.000 0.000 0.281 161 W C 2.798 179.342 176.519 0.042 0.000 1.230 161 W CA 1.569 58.936 57.345 0.037 0.000 1.287 161 W CB -1.078 28.385 29.460 0.005 0.000 1.108 161 W HN 0.306 nan 8.180 nan 0.000 0.567 162 T N -4.183 110.535 114.554 0.273 0.000 3.044 162 T HA 0.295 4.644 4.350 -0.000 0.000 0.255 162 T C 1.780 176.586 174.700 0.177 0.000 1.073 162 T CA 0.960 63.157 62.100 0.163 0.000 1.125 162 T CB -0.064 68.847 68.868 0.072 0.000 0.908 162 T HN 0.220 nan 8.240 nan 0.000 0.480 163 G N 1.740 110.692 108.800 0.253 0.000 2.155 163 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.257 163 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.257 163 G C 0.327 175.383 174.900 0.260 0.000 0.983 163 G CA 0.119 45.381 45.100 0.270 0.000 0.676 163 G HN 1.200 nan 8.290 nan 0.000 0.528 164 A N -0.274 122.717 122.820 0.284 0.000 2.425 164 A HA 0.679 4.998 4.320 -0.000 0.000 0.242 164 A C 0.856 178.698 177.584 0.430 0.000 1.077 164 A CA 0.131 52.343 52.037 0.292 0.000 0.781 164 A CB 0.315 19.429 19.000 0.190 0.000 1.020 164 A HN 0.543 nan 8.150 nan 0.000 0.494 165 R N 0.669 121.346 120.500 0.295 0.000 2.357 165 R HA 0.370 4.710 4.340 -0.000 0.000 0.296 165 R C -0.236 176.176 176.300 0.186 0.000 1.052 165 R CA -0.167 56.031 56.100 0.164 0.000 0.988 165 R CB 1.091 31.418 30.300 0.045 0.000 1.025 165 R HN 0.821 nan 8.270 nan 0.000 0.469 166 M N 2.561 122.081 119.600 -0.133 0.000 2.209 166 M HA 0.180 4.660 4.480 -0.000 0.000 0.355 166 M C -0.119 176.107 176.300 -0.123 0.000 1.171 166 M CA -0.310 54.785 55.300 -0.341 0.000 1.069 166 M CB 1.368 33.445 32.600 -0.871 0.000 1.622 166 M HN 0.742 nan 8.290 nan 0.000 0.459 167 S N 3.847 119.524 115.700 -0.038 0.000 2.600 167 S HA 0.409 4.879 4.470 -0.000 0.000 0.265 167 S C 1.044 175.660 174.600 0.026 0.000 1.325 167 S CA -0.208 57.986 58.200 -0.011 0.000 1.002 167 S CB 1.252 64.460 63.200 0.013 0.000 0.921 167 S HN 0.832 nan 8.310 nan 0.000 0.554 168 A N 1.442 124.291 122.820 0.048 0.000 1.940 168 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 168 A C 2.099 179.699 177.584 0.027 0.000 1.176 168 A CA 2.002 54.108 52.037 0.116 0.000 0.631 168 A CB -0.985 18.058 19.000 0.071 0.000 0.814 168 A HN 0.852 nan 8.150 nan 0.000 0.446 169 K N 0.303 120.708 120.400 0.009 0.000 2.057 169 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 169 K C 1.914 178.508 176.600 -0.011 0.000 1.049 169 K CA 2.117 58.403 56.287 -0.001 0.000 0.931 169 K CB -0.357 32.147 32.500 0.007 0.000 0.714 169 K HN 0.599 nan 8.250 nan 0.000 0.440 170 E N -0.927 119.267 120.200 -0.009 0.000 2.152 170 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 170 E C 1.673 178.229 176.600 -0.073 0.000 0.983 170 E CA 0.766 57.160 56.400 -0.010 0.000 0.818 170 E CB -0.107 29.614 29.700 0.035 0.000 0.758 170 E HN 0.403 nan 8.360 nan 0.000 0.467 171 A N 1.215 123.955 122.820 -0.133 0.000 1.933 171 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 171 A C 2.018 179.500 177.584 -0.170 0.000 1.175 171 A CA 1.687 53.584 52.037 -0.235 0.000 0.628 171 A CB -0.472 18.284 19.000 -0.407 0.000 0.814 171 A HN 0.397 nan 8.150 nan 0.000 0.444 172 E N -0.736 119.400 120.200 -0.108 0.000 2.072 172 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 172 E C 1.964 178.532 176.600 -0.054 0.000 0.982 172 E CA 1.000 57.354 56.400 -0.077 0.000 0.803 172 E CB -0.123 29.549 29.700 -0.047 0.000 0.755 172 E HN 0.552 nan 8.360 nan 0.000 0.453 173 Q N 0.243 120.020 119.800 -0.038 0.000 2.170 173 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 173 Q C 2.264 178.252 176.000 -0.020 0.000 0.976 173 Q CA 0.886 56.678 55.803 -0.018 0.000 0.858 173 Q CB -0.099 28.639 28.738 0.000 0.000 0.907 173 Q HN 0.421 nan 8.270 nan 0.000 0.433 174 L N -0.831 120.370 121.223 -0.036 0.000 2.554 174 L HA 0.080 4.420 4.340 -0.000 0.000 0.226 174 L C 1.121 177.963 176.870 -0.047 0.000 1.137 174 L CA 0.559 55.380 54.840 -0.032 0.000 0.863 174 L CB -0.178 41.855 42.059 -0.044 0.000 0.985 174 L HN 0.370 nan 8.230 nan 0.000 0.451 175 G N -0.030 108.734 108.800 -0.060 0.000 2.141 175 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 175 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 175 G C 0.694 175.545 174.900 -0.082 0.000 0.982 175 G CA 0.383 45.447 45.100 -0.060 0.000 0.662 175 G HN 0.348 nan 8.290 nan 0.000 0.527 176 I N -0.556 119.942 120.570 -0.120 0.000 2.494 176 I HA 0.123 4.292 4.170 -0.000 0.000 0.250 176 I C 1.178 177.183 176.117 -0.188 0.000 1.112 176 I CA 0.644 61.849 61.300 -0.158 0.000 1.438 176 I CB 0.104 37.975 38.000 -0.216 0.000 1.111 176 I HN 0.069 nan 8.210 nan 0.000 0.431 177 V N 2.274 122.066 119.914 -0.203 0.000 2.472 177 V HA 0.177 4.296 4.120 -0.000 0.000 0.290 177 V C 0.751 176.789 176.094 -0.094 0.000 1.037 177 V CA -0.464 61.734 62.300 -0.169 0.000 0.908 177 V CB 1.523 33.239 31.823 -0.178 0.000 0.985 177 V HN 0.240 nan 8.190 nan 0.000 0.454 178 N N 3.650 122.310 118.700 -0.068 0.000 2.250 178 N HA 0.026 4.766 4.740 -0.000 0.000 0.181 178 N C 0.572 176.061 175.510 -0.034 0.000 1.017 178 N CA 0.638 53.661 53.050 -0.045 0.000 0.866 178 N CB 0.391 38.858 38.487 -0.035 0.000 0.985 178 N HN 0.763 nan 8.380 nan 0.000 0.429 179 R N -1.004 119.478 120.500 -0.030 0.000 2.664 179 R HA 0.505 4.845 4.340 -0.000 0.000 0.266 179 R C -1.919 174.372 176.300 -0.015 0.000 1.046 179 R CA -0.714 55.374 56.100 -0.020 0.000 0.885 179 R CB 1.109 31.400 30.300 -0.015 0.000 1.254 179 R HN -0.295 nan 8.270 nan 0.000 0.465 180 V N 1.917 121.825 119.914 -0.011 0.000 2.604 180 V HA 0.693 4.812 4.120 -0.000 0.000 0.305 180 V C -0.182 175.908 176.094 -0.007 0.000 1.043 180 V CA -0.551 61.745 62.300 -0.006 0.000 0.888 180 V CB 1.630 33.451 31.823 -0.003 0.000 0.995 180 V HN 0.705 nan 8.190 nan 0.000 0.429 181 V N 1.006 120.916 119.914 -0.008 0.000 3.130 181 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 181 V C -0.005 176.084 176.094 -0.009 0.000 1.158 181 V CA -0.789 61.506 62.300 -0.007 0.000 1.029 181 V CB 1.888 33.708 31.823 -0.006 0.000 1.057 181 V HN 0.752 nan 8.190 nan 0.000 0.436 182 S N 1.768 117.463 115.700 -0.008 0.000 2.568 182 S HA 0.289 4.758 4.470 -0.000 0.000 0.282 182 S C -1.321 173.273 174.600 -0.010 0.000 1.338 182 S CA -0.074 58.120 58.200 -0.009 0.000 1.045 182 S CB 0.890 64.086 63.200 -0.006 0.000 0.873 182 S HN 0.803 nan 8.310 nan 0.000 0.516 183 P HA -0.192 nan 4.420 nan 0.000 0.217 183 P C 1.332 178.629 177.300 -0.005 0.000 1.158 183 P CA 1.384 64.477 63.100 -0.011 0.000 0.887 183 P CB -0.040 31.653 31.700 -0.013 0.000 0.792 184 E N -0.156 120.041 120.200 -0.004 0.000 2.478 184 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 184 E C 1.413 178.013 176.600 -0.000 0.000 1.046 184 E CA 0.932 57.331 56.400 -0.001 0.000 0.870 184 E CB -0.929 28.771 29.700 -0.001 0.000 0.818 184 E HN 0.328 nan 8.360 nan 0.000 0.527 185 L N 0.070 121.292 121.223 -0.001 0.000 2.731 185 L HA 0.136 4.476 4.340 -0.000 0.000 0.240 185 L C 2.021 178.891 176.870 0.000 0.000 1.120 185 L CA -0.208 54.631 54.840 -0.001 0.000 0.913 185 L CB -0.021 42.037 42.059 -0.002 0.000 1.213 185 L HN 0.049 nan 8.230 nan 0.000 0.515 186 L N 0.521 121.744 121.223 0.000 0.000 1.971 186 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 186 L C 2.483 179.357 176.870 0.006 0.000 1.072 186 L CA 2.171 57.011 54.840 0.002 0.000 0.758 186 L CB -0.344 41.716 42.059 0.002 0.000 0.889 186 L HN 0.178 nan 8.230 nan 0.000 0.433 187 M N -0.665 118.942 119.600 0.010 0.000 2.117 187 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 187 M C 2.259 178.563 176.300 0.007 0.000 1.065 187 M CA 1.762 57.069 55.300 0.013 0.000 1.114 187 M CB -1.408 31.201 32.600 0.015 0.000 1.361 187 M HN 0.511 nan 8.290 nan 0.000 0.408 188 E N 0.282 120.485 120.200 0.005 0.000 2.058 188 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 188 E C 1.770 178.371 176.600 0.001 0.000 0.997 188 E CA 1.259 57.660 56.400 0.002 0.000 0.801 188 E CB 0.185 29.886 29.700 0.002 0.000 0.746 188 E HN 0.370 nan 8.360 nan 0.000 0.450 189 E N -0.021 120.180 120.200 0.001 0.000 2.072 189 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 189 E C 2.214 178.814 176.600 -0.000 0.000 0.985 189 E CA 1.487 57.886 56.400 -0.000 0.000 0.801 189 E CB -0.484 29.216 29.700 -0.001 0.000 0.750 189 E HN 0.309 nan 8.360 nan 0.000 0.452 190 T N 1.581 116.136 114.554 0.002 0.000 2.746 190 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 190 T C 1.840 176.540 174.700 -0.000 0.000 1.039 190 T CA 1.104 63.206 62.100 0.002 0.000 1.142 190 T CB -0.049 68.824 68.868 0.009 0.000 0.866 190 T HN 0.049 nan 8.240 nan 0.000 0.444 191 M N 0.786 120.386 119.600 -0.001 0.000 2.229 191 M HA 0.052 4.532 4.480 -0.000 0.000 0.264 191 M C 2.294 178.590 176.300 -0.006 0.000 1.063 191 M CA 1.188 56.485 55.300 -0.006 0.000 1.114 191 M CB -0.997 31.600 32.600 -0.005 0.000 1.387 191 M HN 0.190 nan 8.290 nan 0.000 0.420 192 R N 0.400 120.898 120.500 -0.003 0.000 2.075 192 R HA -0.158 4.181 4.340 -0.000 0.000 0.232 192 R C 2.201 178.500 176.300 -0.002 0.000 1.126 192 R CA 1.165 57.264 56.100 -0.002 0.000 0.963 192 R CB -0.311 29.988 30.300 -0.001 0.000 0.858 192 R HN 0.252 nan 8.270 nan 0.000 0.435 193 L N 0.665 121.886 121.223 -0.002 0.000 2.017 193 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 193 L C 2.244 179.111 176.870 -0.005 0.000 1.073 193 L CA 2.217 57.055 54.840 -0.003 0.000 0.745 193 L CB -0.745 41.312 42.059 -0.004 0.000 0.894 193 L HN 0.243 nan 8.230 nan 0.000 0.432 194 A N -0.460 122.355 122.820 -0.008 0.000 1.933 194 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 194 A C 2.339 179.914 177.584 -0.015 0.000 1.175 194 A CA 1.522 53.550 52.037 -0.015 0.000 0.628 194 A CB -1.612 17.375 19.000 -0.022 0.000 0.814 194 A HN 0.550 nan 8.150 nan 0.000 0.444 195 G N -0.626 108.167 108.800 -0.011 0.000 2.418 195 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 195 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 195 G C 1.778 176.679 174.900 0.002 0.000 1.158 195 G CA 0.860 45.955 45.100 -0.007 0.000 0.771 195 G HN 0.549 nan 8.290 nan 0.000 0.545 196 R N -0.310 120.193 120.500 0.005 0.000 2.075 196 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 196 R C 2.636 178.946 176.300 0.017 0.000 1.126 196 R CA 0.825 56.933 56.100 0.014 0.000 0.963 196 R CB -0.459 29.849 30.300 0.012 0.000 0.858 196 R HN 0.337 nan 8.270 nan 0.000 0.435 197 L N 0.109 121.335 121.223 0.005 0.000 2.141 197 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 197 L C 2.538 179.408 176.870 0.000 0.000 1.094 197 L CA 0.953 55.792 54.840 -0.001 0.000 0.763 197 L CB -0.482 41.571 42.059 -0.011 0.000 0.908 197 L HN 0.221 nan 8.230 nan 0.000 0.437 198 A N -0.677 122.143 122.820 0.001 0.000 2.125 198 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 198 A C 2.026 179.630 177.584 0.035 0.000 1.156 198 A CA 1.176 53.215 52.037 0.003 0.000 0.671 198 A CB -0.213 18.781 19.000 -0.009 0.000 0.794 198 A HN 0.315 nan 8.150 nan 0.000 0.459 199 E N 0.089 120.321 120.200 0.053 0.000 2.478 199 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 199 E C 0.375 177.094 176.600 0.199 0.000 1.045 199 E CA 0.182 56.644 56.400 0.104 0.000 0.868 199 E CB 0.018 29.765 29.700 0.078 0.000 0.885 199 E HN 0.599 nan 8.360 nan 0.000 0.505 200 Q N 0.608 120.471 119.800 0.105 0.000 2.318 200 Q HA 0.262 4.602 4.340 -0.000 0.000 0.222 200 Q C -2.266 173.644 176.000 -0.150 0.000 1.003 200 Q CA -2.136 53.679 55.803 0.020 0.000 0.936 200 Q CB -0.262 28.444 28.738 -0.053 0.000 1.204 200 Q HN -0.080 nan 8.270 nan 0.000 0.524 201 P HA 0.085 nan 4.420 nan 0.000 0.270 201 P C -1.992 175.126 177.300 -0.303 0.000 1.242 201 P CA -0.982 61.676 63.100 -0.737 0.000 0.768 201 P CB 0.302 31.343 31.700 -1.099 0.000 0.820 202 P HA -0.166 nan 4.420 nan 0.000 0.216 202 P C 1.305 178.548 177.300 -0.096 0.000 1.153 202 P CA 1.373 64.419 63.100 -0.089 0.000 0.858 202 P CB -0.110 31.566 31.700 -0.040 0.000 0.789 203 L N -1.403 119.752 121.223 -0.113 0.000 2.093 203 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 203 L C 2.479 179.279 176.870 -0.117 0.000 1.085 203 L CA 1.451 56.232 54.840 -0.098 0.000 0.755 203 L CB -1.112 40.888 42.059 -0.100 0.000 0.904 203 L HN -0.052 nan 8.230 nan 0.000 0.435 204 A N 0.171 122.884 122.820 -0.178 0.000 1.873 204 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 204 A C 2.239 179.755 177.584 -0.114 0.000 1.186 204 A CA 1.276 53.211 52.037 -0.170 0.000 0.616 204 A CB -0.647 18.201 19.000 -0.254 0.000 0.823 204 A HN 0.333 nan 8.150 nan 0.000 0.442 205 L N -1.042 120.112 121.223 -0.115 0.000 2.083 205 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 205 L C 2.821 179.665 176.870 -0.044 0.000 1.083 205 L CA 1.786 56.583 54.840 -0.072 0.000 0.752 205 L CB -0.611 41.408 42.059 -0.067 0.000 0.899 205 L HN 0.503 nan 8.230 nan 0.000 0.433 206 R N 0.491 120.965 120.500 -0.042 0.000 2.070 206 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 206 R C 2.270 178.569 176.300 -0.001 0.000 1.137 206 R CA 1.485 57.575 56.100 -0.017 0.000 0.945 206 R CB -0.127 30.163 30.300 -0.017 0.000 0.845 206 R HN 0.178 nan 8.270 nan 0.000 0.430 207 L N 0.827 122.043 121.223 -0.011 0.000 2.217 207 L HA -0.094 4.245 4.340 -0.000 0.000 0.211 207 L C 2.203 179.089 176.870 0.027 0.000 1.107 207 L CA 0.983 55.830 54.840 0.013 0.000 0.783 207 L CB -0.358 41.691 42.059 -0.017 0.000 0.919 207 L HN 0.265 nan 8.230 nan 0.000 0.442 208 I N -0.208 120.362 120.570 0.000 0.000 2.252 208 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 208 I C 2.460 178.579 176.117 0.003 0.000 1.102 208 I CA 1.184 62.485 61.300 0.003 0.000 1.385 208 I CB -0.784 37.206 38.000 -0.016 0.000 1.064 208 I HN 0.368 nan 8.210 nan 0.000 0.414 209 K N 1.229 121.628 120.400 -0.002 0.000 2.063 209 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 209 K C 1.897 178.493 176.600 -0.008 0.000 1.048 209 K CA 1.571 57.853 56.287 -0.007 0.000 0.928 209 K CB 0.018 32.515 32.500 -0.005 0.000 0.713 209 K HN 0.326 nan 8.250 nan 0.000 0.442 210 E N 0.018 120.233 120.200 0.024 0.000 2.077 210 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 210 E C 2.031 178.619 176.600 -0.020 0.000 0.989 210 E CA 1.107 57.526 56.400 0.033 0.000 0.800 210 E CB -0.156 29.648 29.700 0.174 0.000 0.746 210 E HN 0.463 nan 8.360 nan 0.000 0.452 211 A N 1.044 123.904 122.820 0.067 0.000 1.902 211 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 211 A C 2.516 180.044 177.584 -0.093 0.000 1.181 211 A CA 1.177 53.232 52.037 0.030 0.000 0.623 211 A CB -0.657 18.387 19.000 0.074 0.000 0.818 211 A HN 0.118 nan 8.150 nan 0.000 0.443 212 V N 0.329 120.206 119.914 -0.063 0.000 2.407 212 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 212 V C 2.697 178.728 176.094 -0.105 0.000 1.055 212 V CA 1.964 64.221 62.300 -0.071 0.000 1.049 212 V CB -0.747 31.049 31.823 -0.043 0.000 0.662 212 V HN 0.563 nan 8.190 nan 0.000 0.455 213 Q N 0.079 119.804 119.800 -0.124 0.000 2.124 213 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 213 Q C 2.250 178.120 176.000 -0.215 0.000 0.977 213 Q CA 1.196 56.917 55.803 -0.136 0.000 0.850 213 Q CB -0.466 28.195 28.738 -0.128 0.000 0.901 213 Q HN 0.526 nan 8.270 nan 0.000 0.429 214 K N 0.793 120.952 120.400 -0.402 0.000 2.103 214 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 214 K C 2.019 178.406 176.600 -0.355 0.000 1.052 214 K CA 1.054 56.915 56.287 -0.709 0.000 0.945 214 K CB -0.533 31.129 32.500 -1.397 0.000 0.722 214 K HN 0.180 nan 8.250 nan 0.000 0.443 215 A N 1.295 123.982 122.820 -0.221 0.000 1.978 215 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 215 A C 2.429 179.989 177.584 -0.039 0.000 1.170 215 A CA 1.439 53.421 52.037 -0.092 0.000 0.636 215 A CB -0.603 18.354 19.000 -0.071 0.000 0.810 215 A HN 0.067 nan 8.150 nan 0.000 0.448 216 V N 0.098 119.982 119.914 -0.050 0.000 2.548 216 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 216 V C 1.755 177.854 176.094 0.007 0.000 1.055 216 V CA 2.144 64.430 62.300 -0.024 0.000 1.065 216 V CB -0.470 31.333 31.823 -0.034 0.000 0.681 216 V HN 0.557 nan 8.190 nan 0.000 0.462 217 D N -2.550 117.878 120.400 0.047 0.000 2.615 217 D HA 0.073 4.713 4.640 -0.000 0.000 0.259 217 D C 0.562 176.961 176.300 0.164 0.000 0.999 217 D CA 0.065 54.124 54.000 0.099 0.000 0.938 217 D CB -0.057 40.819 40.800 0.126 0.000 1.121 217 D HN 0.321 nan 8.370 nan 0.000 0.487 218 Y N 1.856 122.121 120.300 -0.059 0.000 2.578 218 Y HA 0.178 4.727 4.550 -0.000 0.000 0.339 218 Y C -1.633 174.257 175.900 -0.017 0.000 1.231 218 Y CA -1.673 56.402 58.100 -0.043 0.000 1.461 218 Y CB -0.525 37.899 38.460 -0.060 0.000 1.323 218 Y HN -0.149 nan 8.280 nan 0.000 0.590 219 P HA 0.010 nan 4.420 nan 0.000 0.275 219 P C 0.659 178.043 177.300 0.140 0.000 1.228 219 P CA -0.392 62.767 63.100 0.098 0.000 0.786 219 P CB 0.752 32.492 31.700 0.068 0.000 0.927 220 L N 3.751 125.040 121.223 0.110 0.000 1.991 220 L HA -0.269 4.071 4.340 -0.000 0.000 0.221 220 L C 2.047 178.995 176.870 0.130 0.000 1.079 220 L CA 2.091 56.993 54.840 0.103 0.000 0.778 220 L CB -1.566 40.543 42.059 0.083 0.000 0.893 220 L HN 0.406 nan 8.230 nan 0.000 0.437 221 Y N 0.408 120.733 120.300 0.042 0.000 2.114 221 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 221 Y C 2.470 178.413 175.900 0.072 0.000 1.165 221 Y CA 2.314 60.439 58.100 0.041 0.000 1.148 221 Y CB -0.142 38.333 38.460 0.026 0.000 0.972 221 Y HN 0.356 nan 8.280 nan 0.000 0.504 222 E N -0.618 119.672 120.200 0.150 0.000 2.208 222 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 222 E C 2.418 179.167 176.600 0.248 0.000 0.988 222 E CA 0.895 57.381 56.400 0.143 0.000 0.828 222 E CB -0.740 29.060 29.700 0.166 0.000 0.763 222 E HN 0.617 nan 8.360 nan 0.000 0.478 223 G N 0.734 109.668 108.800 0.223 0.000 2.408 223 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 223 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 223 G C 1.660 176.572 174.900 0.021 0.000 1.150 223 G CA 0.479 45.633 45.100 0.091 0.000 0.776 223 G HN 0.161 nan 8.290 nan 0.000 0.542 224 M N -0.029 119.550 119.600 -0.034 0.000 2.254 224 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 224 M C 2.729 178.940 176.300 -0.149 0.000 1.066 224 M CA 0.793 56.032 55.300 -0.101 0.000 1.123 224 M CB -0.112 32.407 32.600 -0.136 0.000 1.388 224 M HN 0.116 nan 8.290 nan 0.000 0.425 225 Q N -0.430 119.266 119.800 -0.174 0.000 2.084 225 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 225 Q C 1.955 177.913 176.000 -0.069 0.000 0.978 225 Q CA 1.707 57.409 55.803 -0.168 0.000 0.844 225 Q CB -0.411 28.240 28.738 -0.145 0.000 0.898 225 Q HN 0.518 nan 8.270 nan 0.000 0.426 226 F N 1.608 121.494 119.950 -0.105 0.000 2.128 226 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 226 F C 2.421 178.137 175.800 -0.140 0.000 1.100 226 F CA 1.475 59.416 58.000 -0.098 0.000 1.260 226 F CB -0.025 38.909 39.000 -0.111 0.000 1.009 226 F HN 0.108 nan 8.300 nan 0.000 0.476 227 E N 0.991 121.222 120.200 0.052 0.000 2.049 227 E HA -0.331 4.019 4.350 -0.000 0.000 0.198 227 E C 2.380 178.889 176.600 -0.153 0.000 1.007 227 E CA 2.077 58.462 56.400 -0.025 0.000 0.809 227 E CB -0.310 29.375 29.700 -0.025 0.000 0.749 227 E HN 0.565 nan 8.360 nan 0.000 0.450 228 R N 0.067 120.416 120.500 -0.252 0.000 2.152 228 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 228 R C 2.032 177.916 176.300 -0.693 0.000 1.117 228 R CA 0.946 56.799 56.100 -0.412 0.000 0.981 228 R CB -0.194 29.818 30.300 -0.479 0.000 0.870 228 R HN -0.023 nan 8.270 nan 0.000 0.451 229 K N 1.069 121.116 120.400 -0.587 0.000 2.057 229 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 229 K C 1.580 177.990 176.600 -0.316 0.000 1.050 229 K CA 1.162 57.137 56.287 -0.521 0.000 0.935 229 K CB -0.337 31.897 32.500 -0.443 0.000 0.715 229 K HN 0.235 nan 8.250 nan 0.000 0.439 230 N N 0.584 119.091 118.700 -0.322 0.000 2.188 230 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 230 N C 1.565 177.073 175.510 -0.003 0.000 1.018 230 N CA 0.566 53.516 53.050 -0.167 0.000 0.858 230 N CB -0.358 38.037 38.487 -0.152 0.000 0.989 230 N HN 0.104 nan 8.380 nan 0.000 0.426 231 F N 0.843 120.727 119.950 -0.111 0.000 2.102 231 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 231 F C 1.795 177.767 175.800 0.287 0.000 1.105 231 F CA 1.391 59.429 58.000 0.064 0.000 1.239 231 F CB -0.350 38.658 39.000 0.012 0.000 0.991 231 F HN -0.007 nan 8.300 nan 0.000 0.474 232 Y N 0.568 120.990 120.300 0.202 0.000 2.128 232 Y HA -0.220 4.329 4.550 -0.000 0.000 0.284 232 Y C 2.521 178.461 175.900 0.067 0.000 1.154 232 Y CA 1.088 59.247 58.100 0.098 0.000 1.149 232 Y CB -1.481 37.012 38.460 0.054 0.000 0.976 232 Y HN 0.116 nan 8.280 nan 0.000 0.505 233 L N -0.721 120.610 121.223 0.181 0.000 2.079 233 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 233 L C 2.298 179.181 176.870 0.022 0.000 1.081 233 L CA 0.992 55.876 54.840 0.073 0.000 0.752 233 L CB -0.668 41.394 42.059 0.005 0.000 0.896 233 L HN 0.215 nan 8.230 nan 0.000 0.433 234 L N -1.533 119.673 121.223 -0.029 0.000 2.265 234 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 234 L C 1.821 178.530 176.870 -0.268 0.000 1.117 234 L CA 0.891 55.626 54.840 -0.174 0.000 0.782 234 L CB -0.332 41.557 42.059 -0.283 0.000 0.914 234 L HN 0.181 nan 8.230 nan 0.000 0.441 235 F N -0.443 119.403 119.950 -0.173 0.000 2.804 235 F HA 0.056 4.583 4.527 -0.000 0.000 0.303 235 F C 1.980 177.732 175.800 -0.079 0.000 1.154 235 F CA 0.465 58.381 58.000 -0.140 0.000 1.401 235 F CB -0.285 38.621 39.000 -0.157 0.000 1.106 235 F HN -0.017 nan 8.300 nan 0.000 0.568 236 A N -0.923 121.918 122.820 0.035 0.000 2.303 236 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 236 A C 1.162 178.737 177.584 -0.016 0.000 1.205 236 A CA 0.213 52.262 52.037 0.021 0.000 0.875 236 A CB -0.442 18.572 19.000 0.024 0.000 0.910 236 A HN 0.179 nan 8.150 nan 0.000 0.501 237 S N -0.544 115.120 115.700 -0.059 0.000 2.585 237 S HA 0.358 4.828 4.470 -0.000 0.000 0.277 237 S C 0.359 174.929 174.600 -0.051 0.000 1.241 237 S CA -0.242 57.922 58.200 -0.060 0.000 1.041 237 S CB 1.273 64.418 63.200 -0.092 0.000 0.987 237 S HN 0.364 nan 8.310 nan 0.000 0.512 238 E N 0.890 121.079 120.200 -0.019 0.000 2.208 238 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 238 E C 0.763 177.374 176.600 0.019 0.000 0.988 238 E CA 0.895 57.294 56.400 -0.002 0.000 0.828 238 E CB -0.074 29.631 29.700 0.009 0.000 0.763 238 E HN 0.666 nan 8.360 nan 0.000 0.478 239 D N 0.682 121.106 120.400 0.040 0.000 2.178 239 D HA -0.184 4.455 4.640 -0.000 0.000 0.201 239 D C 1.880 178.248 176.300 0.112 0.000 0.980 239 D CA 0.801 54.897 54.000 0.160 0.000 0.842 239 D CB -0.128 40.752 40.800 0.133 0.000 0.948 239 D HN 0.144 nan 8.370 nan 0.000 0.472 240 Q N 1.173 120.928 119.800 -0.075 0.000 2.079 240 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 240 Q C 1.703 177.643 176.000 -0.101 0.000 0.974 240 Q CA 1.204 56.886 55.803 -0.202 0.000 0.840 240 Q CB 0.063 28.518 28.738 -0.472 0.000 0.898 240 Q HN 0.222 nan 8.270 nan 0.000 0.430 241 K N 0.311 120.678 120.400 -0.054 0.000 2.057 241 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 241 K C 2.090 178.698 176.600 0.014 0.000 1.049 241 K CA 1.486 57.766 56.287 -0.012 0.000 0.931 241 K CB -0.095 32.404 32.500 -0.002 0.000 0.714 241 K HN 0.135 nan 8.250 nan 0.000 0.440 242 E N 0.732 120.948 120.200 0.027 0.000 2.051 242 E HA -0.141 4.208 4.350 -0.000 0.000 0.192 242 E C 1.956 178.557 176.600 0.002 0.000 0.991 242 E CA 1.870 58.268 56.400 -0.003 0.000 0.799 242 E CB -0.617 29.065 29.700 -0.030 0.000 0.748 242 E HN 0.280 nan 8.360 nan 0.000 0.449 243 G N 0.362 109.247 108.800 0.141 0.000 2.440 243 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 243 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 243 G C 1.659 176.638 174.900 0.131 0.000 1.154 243 G CA 1.266 46.493 45.100 0.211 0.000 0.767 243 G HN 0.304 nan 8.290 nan 0.000 0.552 244 M N 0.554 120.205 119.600 0.084 0.000 2.254 244 M HA 0.138 4.618 4.480 -0.000 0.000 0.265 244 M C 2.995 179.373 176.300 0.129 0.000 1.066 244 M CA 1.059 56.421 55.300 0.102 0.000 1.123 244 M CB -0.064 32.570 32.600 0.057 0.000 1.388 244 M HN 0.306 nan 8.290 nan 0.000 0.425 245 A N 0.585 123.449 122.820 0.074 0.000 1.897 245 A HA 0.047 4.366 4.320 -0.000 0.000 0.215 245 A C 2.383 179.994 177.584 0.045 0.000 1.181 245 A CA 1.675 53.742 52.037 0.051 0.000 0.620 245 A CB -0.775 18.236 19.000 0.018 0.000 0.821 245 A HN 0.452 nan 8.150 nan 0.000 0.443 246 A N -1.213 121.627 122.820 0.034 0.000 1.933 246 A HA -0.039 4.280 4.320 -0.000 0.000 0.218 246 A C 2.022 179.643 177.584 0.061 0.000 1.175 246 A CA 1.564 53.605 52.037 0.008 0.000 0.628 246 A CB -0.693 18.275 19.000 -0.053 0.000 0.814 246 A HN 0.606 nan 8.150 nan 0.000 0.444 247 F N 0.545 120.488 119.950 -0.012 0.000 2.102 247 F HA -0.111 4.415 4.527 -0.000 0.000 0.298 247 F C 1.928 177.731 175.800 0.004 0.000 1.105 247 F CA 1.628 59.631 58.000 0.005 0.000 1.239 247 F CB -0.222 38.792 39.000 0.024 0.000 0.991 247 F HN 0.130 nan 8.300 nan 0.000 0.474 248 L N -0.277 121.000 121.223 0.090 0.000 2.093 248 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 248 L C 1.960 178.787 176.870 -0.070 0.000 1.085 248 L CA 1.493 56.333 54.840 0.001 0.000 0.755 248 L CB -0.641 41.460 42.059 0.071 0.000 0.904 248 L HN 0.151 nan 8.230 nan 0.000 0.435 249 E N 0.037 120.206 120.200 -0.052 0.000 2.502 249 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 249 E C -0.131 176.414 176.600 -0.091 0.000 1.062 249 E CA -0.135 56.230 56.400 -0.059 0.000 0.867 249 E CB 0.244 29.921 29.700 -0.038 0.000 0.888 249 E HN 0.233 nan 8.360 nan 0.000 0.510 250 K N 0.878 121.191 120.400 -0.146 0.000 3.150 250 K HA -0.239 4.081 4.320 -0.000 0.000 0.267 250 K C -0.310 176.231 176.600 -0.099 0.000 1.028 250 K CA 0.639 56.827 56.287 -0.166 0.000 0.753 250 K CB -1.636 30.771 32.500 -0.156 0.000 1.288 250 K HN 0.294 nan 8.250 nan 0.000 0.473 251 R N -0.795 119.659 120.500 -0.076 0.000 2.867 251 R HA 0.474 4.814 4.340 -0.000 0.000 0.268 251 R C -0.906 175.362 176.300 -0.054 0.000 1.014 251 R CA -1.300 54.764 56.100 -0.059 0.000 0.946 251 R CB 1.285 31.551 30.300 -0.058 0.000 1.208 251 R HN -0.112 nan 8.270 nan 0.000 0.477 252 K N 2.021 122.387 120.400 -0.057 0.000 2.350 252 K HA 0.192 4.512 4.320 -0.000 0.000 0.279 252 K C -1.996 174.519 176.600 -0.142 0.000 1.027 252 K CA -1.373 54.873 56.287 -0.068 0.000 0.969 252 K CB 0.707 33.173 32.500 -0.057 0.000 0.954 252 K HN 0.471 nan 8.250 nan 0.000 0.474 253 P HA 0.144 nan 4.420 nan 0.000 0.277 253 P C -0.838 176.103 177.300 -0.599 0.000 1.240 253 P CA -0.410 62.382 63.100 -0.514 0.000 0.798 253 P CB 0.794 32.006 31.700 -0.815 0.000 0.979 254 R N 2.503 122.659 120.500 -0.574 0.000 2.477 254 R HA 0.349 4.689 4.340 -0.000 0.000 0.285 254 R C -0.452 175.659 176.300 -0.315 0.000 1.415 254 R CA -0.688 55.205 56.100 -0.346 0.000 1.446 254 R CB -0.629 29.564 30.300 -0.178 0.000 1.110 254 R HN 0.376 nan 8.270 nan 0.000 0.590 255 F N 1.195 121.135 119.950 -0.018 0.000 2.471 255 F HA 0.122 4.649 4.527 -0.000 0.000 0.353 255 F C 1.730 177.516 175.800 -0.022 0.000 1.113 255 F CA 0.134 58.119 58.000 -0.025 0.000 1.262 255 F CB 0.758 39.740 39.000 -0.030 0.000 1.146 255 F HN 0.218 nan 8.300 nan 0.000 0.578 256 Q N 1.550 121.452 119.800 0.170 0.000 2.189 256 Q HA 0.230 4.570 4.340 -0.000 0.000 0.223 256 Q C 1.110 177.148 176.000 0.063 0.000 0.828 256 Q CA 0.330 56.184 55.803 0.084 0.000 0.967 256 Q CB 1.112 29.878 28.738 0.047 0.000 1.139 256 Q HN 1.082 nan 8.270 nan 0.000 0.497 257 G N 2.778 111.618 108.800 0.068 0.000 2.198 257 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 257 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 257 G C -0.062 174.844 174.900 0.010 0.000 1.042 257 G CA 1.031 46.144 45.100 0.021 0.000 0.791 257 G HN 0.370 nan 8.290 nan 0.000 0.502 258 K N 0.000 120.409 120.400 0.016 0.000 2.780 258 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 258 K CA 0.000 56.290 56.287 0.006 0.000 0.838 258 K CB 0.000 32.507 32.500 0.012 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543