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 2qq3_1_H 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 0.000 175.782 175.800 -0.029 0.000 0.967 4 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 4 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 5 V N -1.709 118.275 119.914 0.115 0.000 3.477 5 V HA 0.318 4.430 4.120 -0.014 0.000 0.297 5 V C 0.810 176.907 176.094 0.004 0.000 1.433 5 V CA 0.823 63.154 62.300 0.052 0.000 1.052 5 V CB 0.967 32.812 31.823 0.036 0.000 0.895 5 V HN 0.424 nan 8.190 nan 0.000 0.438 6 S N 1.161 116.836 115.700 -0.041 0.000 2.554 6 S HA 0.540 5.001 4.470 -0.014 0.000 0.227 6 S C 0.555 175.089 174.600 -0.111 0.000 1.050 6 S CA 0.421 58.574 58.200 -0.079 0.000 0.927 6 S CB 0.383 63.520 63.200 -0.105 0.000 0.859 6 S HN 0.760 nan 8.310 nan 0.000 0.494 7 I N -1.792 118.689 120.570 -0.147 0.000 3.145 7 I HA 0.952 5.113 4.170 -0.014 0.000 0.313 7 I C -1.450 174.653 176.117 -0.023 0.000 1.122 7 I CA -1.625 59.586 61.300 -0.148 0.000 0.987 7 I CB 2.090 39.909 38.000 -0.302 0.000 1.236 7 I HN -0.079 nan 8.210 nan 0.000 0.453 8 A N 2.433 125.266 122.820 0.021 0.000 2.357 8 A HA 0.895 5.206 4.320 -0.014 0.000 0.295 8 A C -0.666 177.003 177.584 0.141 0.000 1.121 8 A CA -0.394 51.707 52.037 0.107 0.000 0.742 8 A CB 1.147 20.188 19.000 0.069 0.000 1.181 8 A HN 1.188 nan 8.150 nan 0.000 0.454 9 A N 2.982 125.939 122.820 0.228 0.000 2.337 9 A HA 0.977 5.289 4.320 -0.014 0.000 0.329 9 A C 0.024 177.766 177.584 0.263 0.000 1.146 9 A CA -0.674 51.533 52.037 0.283 0.000 0.800 9 A CB 0.955 20.144 19.000 0.315 0.000 1.220 9 A HN 1.403 nan 8.150 nan 0.000 0.472 10 R N 1.292 121.989 120.500 0.328 0.000 2.692 10 R HA 0.549 4.880 4.340 -0.014 0.000 0.269 10 R C -1.453 174.972 176.300 0.209 0.000 1.030 10 R CA -0.804 55.438 56.100 0.237 0.000 0.882 10 R CB 0.954 31.329 30.300 0.124 0.000 1.250 10 R HN 0.674 nan 8.270 nan 0.000 0.465 11 Q N 0.409 120.298 119.800 0.148 0.000 2.240 11 Q HA 0.406 4.737 4.340 -0.014 0.000 0.260 11 Q C -1.029 174.975 176.000 0.007 0.000 1.018 11 Q CA -0.971 54.856 55.803 0.041 0.000 0.898 11 Q CB 1.780 30.574 28.738 0.094 0.000 1.301 11 Q HN 0.552 nan 8.270 nan 0.000 0.469 12 E N 0.045 120.227 120.200 -0.029 0.000 2.531 12 E HA 0.262 4.603 4.350 -0.014 0.000 0.323 12 E C -0.280 176.303 176.600 -0.028 0.000 0.908 12 E CA 0.638 57.027 56.400 -0.018 0.000 0.792 12 E CB 0.763 30.452 29.700 -0.019 0.000 1.360 12 E HN 0.780 nan 8.360 nan 0.000 0.394 13 G N 3.757 112.549 108.800 -0.013 0.000 2.556 13 G HA2 -0.345 3.607 3.960 -0.014 0.000 0.283 13 G HA3 -0.345 3.607 3.960 -0.014 0.000 0.283 13 G C 0.524 175.412 174.900 -0.020 0.000 1.177 13 G CA 0.529 45.621 45.100 -0.013 0.000 0.978 13 G HN 1.089 nan 8.290 nan 0.000 0.554 14 A N -0.739 122.064 122.820 -0.028 0.000 2.545 14 A HA 0.653 4.965 4.320 -0.014 0.000 0.277 14 A C 0.285 177.825 177.584 -0.073 0.000 1.301 14 A CA 0.981 52.998 52.037 -0.034 0.000 0.935 14 A CB 0.139 19.128 19.000 -0.017 0.000 1.093 14 A HN 1.505 nan 8.150 nan 0.000 0.519 15 V N 0.348 120.200 119.914 -0.102 0.000 2.409 15 V HA 0.613 4.725 4.120 -0.014 0.000 0.291 15 V C 0.675 176.592 176.094 -0.294 0.000 1.020 15 V CA -0.456 61.747 62.300 -0.162 0.000 0.848 15 V CB 1.445 33.203 31.823 -0.108 0.000 0.990 15 V HN 0.428 nan 8.190 nan 0.000 0.430 16 G N 4.878 113.351 108.800 -0.545 0.000 2.338 16 G HA2 0.683 4.635 3.960 -0.014 0.000 0.298 16 G HA3 0.683 4.635 3.960 -0.014 0.000 0.298 16 G C -0.699 173.803 174.900 -0.664 0.000 1.140 16 G CA -0.390 44.003 45.100 -1.178 0.000 0.860 16 G HN 0.621 nan 8.290 nan 0.000 0.470 17 I N 2.285 122.646 120.570 -0.349 0.000 2.406 17 I HA 0.379 4.540 4.170 -0.014 0.000 0.290 17 I C -0.424 175.764 176.117 0.118 0.000 0.999 17 I CA -0.600 60.661 61.300 -0.065 0.000 1.124 17 I CB 2.086 40.075 38.000 -0.017 0.000 1.289 17 I HN 0.190 nan 8.210 nan 0.000 0.441 18 I N 5.999 126.640 120.570 0.118 0.000 2.418 18 I HA 0.319 4.481 4.170 -0.014 0.000 0.287 18 I C -0.452 175.693 176.117 0.048 0.000 1.008 18 I CA -0.468 60.912 61.300 0.133 0.000 1.104 18 I CB 1.655 39.734 38.000 0.132 0.000 1.264 18 I HN 0.546 nan 8.210 nan 0.000 0.438 19 E N 6.963 127.179 120.200 0.027 0.000 2.145 19 E HA 0.443 4.785 4.350 -0.014 0.000 0.270 19 E C -0.952 175.611 176.600 -0.062 0.000 0.906 19 E CA -0.755 55.638 56.400 -0.012 0.000 0.761 19 E CB 2.298 32.005 29.700 0.012 0.000 1.116 19 E HN 0.455 nan 8.360 nan 0.000 0.408 20 L N 2.051 123.203 121.223 -0.118 0.000 2.455 20 L HA 0.191 4.523 4.340 -0.014 0.000 0.272 20 L C 0.500 177.314 176.870 -0.093 0.000 1.174 20 L CA -0.039 54.712 54.840 -0.148 0.000 0.869 20 L CB 0.367 42.287 42.059 -0.232 0.000 1.130 20 L HN 0.624 nan 8.230 nan 0.000 0.474 21 A N 4.526 127.299 122.820 -0.077 0.000 3.201 21 A HA 0.439 4.750 4.320 -0.014 0.000 0.312 21 A C 0.226 177.788 177.584 -0.038 0.000 1.011 21 A CA -0.473 51.537 52.037 -0.045 0.000 0.987 21 A CB -0.052 18.934 19.000 -0.024 0.000 1.060 21 A HN 0.612 nan 8.150 nan 0.000 0.505 22 R N 0.746 121.220 120.500 -0.043 0.000 2.718 22 R HA 0.207 4.538 4.340 -0.014 0.000 0.307 22 R C -2.387 173.897 176.300 -0.026 0.000 1.244 22 R CA -1.495 54.587 56.100 -0.031 0.000 1.348 22 R CB 0.546 30.826 30.300 -0.034 0.000 1.304 22 R HN 0.368 nan 8.270 nan 0.000 0.663 23 P HA -0.189 nan 4.420 nan 0.000 0.219 23 P C 0.650 177.944 177.300 -0.011 0.000 1.146 23 P CA 1.238 64.328 63.100 -0.017 0.000 0.808 23 P CB 0.264 31.957 31.700 -0.013 0.000 0.779 24 D N 0.825 121.220 120.400 -0.008 0.000 2.218 24 D HA -0.105 4.526 4.640 -0.014 0.000 0.204 24 D C 1.343 177.642 176.300 -0.003 0.000 0.976 24 D CA 1.345 55.342 54.000 -0.004 0.000 0.853 24 D CB -0.782 40.016 40.800 -0.003 0.000 0.939 24 D HN 0.235 nan 8.370 nan 0.000 0.481 25 V N -2.444 117.467 119.914 -0.005 0.000 2.940 25 V HA 0.300 4.411 4.120 -0.014 0.000 0.366 25 V C 0.517 176.610 176.094 -0.002 0.000 1.353 25 V CA -0.746 61.553 62.300 -0.000 0.000 1.232 25 V CB -0.175 31.649 31.823 0.002 0.000 1.278 25 V HN -0.088 nan 8.190 nan 0.000 0.546 26 L N 1.276 122.495 121.223 -0.006 0.000 3.737 26 L HA -0.246 4.085 4.340 -0.014 0.000 0.418 26 L C 0.833 177.692 176.870 -0.018 0.000 1.216 26 L CA 0.947 55.782 54.840 -0.009 0.000 0.915 26 L CB -2.473 39.586 42.059 -0.000 0.000 1.834 26 L HN 0.930 nan 8.230 nan 0.000 0.943 27 N N -2.858 115.823 118.700 -0.031 0.000 2.727 27 N HA -0.197 4.534 4.740 -0.014 0.000 0.249 27 N C 0.712 176.201 175.510 -0.035 0.000 1.048 27 N CA 1.143 54.159 53.050 -0.056 0.000 0.714 27 N CB -0.913 37.509 38.487 -0.108 0.000 0.959 27 N HN 0.802 nan 8.380 nan 0.000 0.544 28 A N 0.410 123.227 122.820 -0.005 0.000 2.545 28 A HA 0.219 4.531 4.320 -0.014 0.000 0.253 28 A C 0.949 178.550 177.584 0.027 0.000 1.074 28 A CA 0.017 52.069 52.037 0.025 0.000 0.760 28 A CB 0.108 19.126 19.000 0.030 0.000 1.005 28 A HN 0.380 nan 8.150 nan 0.000 0.506 29 L N 4.006 125.270 121.223 0.067 0.000 2.485 29 L HA 0.160 4.492 4.340 -0.014 0.000 0.279 29 L C 0.987 177.915 176.870 0.097 0.000 1.124 29 L CA -0.167 54.724 54.840 0.084 0.000 0.888 29 L CB -0.126 42.051 42.059 0.197 0.000 1.217 29 L HN 0.872 nan 8.230 nan 0.000 0.464 30 S N 2.783 118.508 115.700 0.041 0.000 2.713 30 S HA 0.420 4.881 4.470 -0.014 0.000 0.283 30 S C 1.037 175.651 174.600 0.023 0.000 1.161 30 S CA -0.931 57.291 58.200 0.036 0.000 0.999 30 S CB 1.856 65.062 63.200 0.010 0.000 1.039 30 S HN 0.567 nan 8.310 nan 0.000 0.548 31 R N -0.008 120.502 120.500 0.016 0.000 2.091 31 R HA -0.153 4.179 4.340 -0.014 0.000 0.238 31 R C 2.399 178.677 176.300 -0.037 0.000 1.136 31 R CA 1.796 57.892 56.100 -0.007 0.000 0.959 31 R CB -0.495 29.793 30.300 -0.019 0.000 0.856 31 R HN 0.767 nan 8.270 nan 0.000 0.437 32 Q N 0.951 120.732 119.800 -0.033 0.000 2.050 32 Q HA -0.156 4.176 4.340 -0.014 0.000 0.202 32 Q C 1.951 177.900 176.000 -0.084 0.000 0.980 32 Q CA 1.790 57.565 55.803 -0.046 0.000 0.840 32 Q CB -0.236 28.485 28.738 -0.029 0.000 0.898 32 Q HN 0.298 nan 8.270 nan 0.000 0.424 33 M N -0.966 118.581 119.600 -0.088 0.000 2.117 33 M HA -0.148 4.323 4.480 -0.014 0.000 0.262 33 M C 1.764 177.947 176.300 -0.194 0.000 1.065 33 M CA 1.518 56.735 55.300 -0.139 0.000 1.114 33 M CB -0.031 32.504 32.600 -0.108 0.000 1.361 33 M HN 0.180 nan 8.290 nan 0.000 0.408 34 V N 0.895 120.704 119.914 -0.176 0.000 2.407 34 V HA -0.260 3.851 4.120 -0.014 0.000 0.248 34 V C 2.668 178.606 176.094 -0.259 0.000 1.055 34 V CA 1.881 64.012 62.300 -0.282 0.000 1.049 34 V CB -1.422 30.214 31.823 -0.311 0.000 0.662 34 V HN 0.657 nan 8.190 nan 0.000 0.455 35 A N -0.567 122.148 122.820 -0.175 0.000 1.933 35 A HA -0.255 4.056 4.320 -0.014 0.000 0.218 35 A C 2.194 179.685 177.584 -0.155 0.000 1.175 35 A CA 1.953 53.912 52.037 -0.131 0.000 0.628 35 A CB -0.427 18.529 19.000 -0.074 0.000 0.814 35 A HN 0.621 nan 8.150 nan 0.000 0.444 36 E N -0.433 119.624 120.200 -0.237 0.000 2.107 36 E HA -0.093 4.248 4.350 -0.014 0.000 0.191 36 E C 1.856 178.146 176.600 -0.516 0.000 0.982 36 E CA 1.014 57.138 56.400 -0.460 0.000 0.809 36 E CB -0.225 29.084 29.700 -0.652 0.000 0.756 36 E HN 0.707 nan 8.360 nan 0.000 0.459 37 I N 0.518 120.861 120.570 -0.378 0.000 2.226 37 I HA -0.257 3.905 4.170 -0.014 0.000 0.245 37 I C 2.285 178.283 176.117 -0.198 0.000 1.100 37 I CA 0.734 61.857 61.300 -0.294 0.000 1.374 37 I CB -0.218 37.612 38.000 -0.282 0.000 1.057 37 I HN 0.007 nan 8.210 nan 0.000 0.413 38 V N 1.094 120.894 119.914 -0.190 0.000 2.295 38 V HA -0.294 3.817 4.120 -0.014 0.000 0.246 38 V C 2.770 178.832 176.094 -0.053 0.000 1.049 38 V CA 2.022 64.252 62.300 -0.116 0.000 1.024 38 V CB -1.003 30.752 31.823 -0.114 0.000 0.648 38 V HN 0.495 nan 8.190 nan 0.000 0.447 39 A N 0.048 122.850 122.820 -0.031 0.000 1.883 39 A HA -0.190 4.122 4.320 -0.014 0.000 0.217 39 A C 2.429 180.055 177.584 0.069 0.000 1.186 39 A CA 2.413 54.484 52.037 0.058 0.000 0.624 39 A CB -0.893 18.220 19.000 0.189 0.000 0.822 39 A HN 0.588 nan 8.150 nan 0.000 0.444 40 A N -0.728 122.140 122.820 0.079 0.000 1.877 40 A HA 0.006 4.317 4.320 -0.014 0.000 0.216 40 A C 2.250 179.780 177.584 -0.090 0.000 1.186 40 A CA 1.833 53.868 52.037 -0.003 0.000 0.620 40 A CB -0.979 18.031 19.000 0.016 0.000 0.822 40 A HN 0.420 nan 8.150 nan 0.000 0.443 41 V N 0.329 120.263 119.914 0.033 0.000 2.343 41 V HA -0.258 3.853 4.120 -0.014 0.000 0.247 41 V C 2.366 178.519 176.094 0.098 0.000 1.051 41 V CA 2.232 64.609 62.300 0.129 0.000 1.036 41 V CB -0.886 30.980 31.823 0.072 0.000 0.654 41 V HN 0.632 nan 8.190 nan 0.000 0.451 42 E N 0.241 120.461 120.200 0.033 0.000 2.204 42 E HA -0.146 4.195 4.350 -0.014 0.000 0.194 42 E C 2.283 178.893 176.600 0.017 0.000 0.989 42 E CA 1.152 57.569 56.400 0.029 0.000 0.824 42 E CB -0.245 29.462 29.700 0.013 0.000 0.756 42 E HN 0.621 nan 8.360 nan 0.000 0.477 43 A N 0.917 123.711 122.820 -0.044 0.000 1.872 43 A HA -0.125 4.186 4.320 -0.014 0.000 0.214 43 A C 1.797 179.367 177.584 -0.023 0.000 1.187 43 A CA 0.904 52.883 52.037 -0.096 0.000 0.614 43 A CB -0.537 18.323 19.000 -0.233 0.000 0.826 43 A HN 0.121 nan 8.150 nan 0.000 0.442 44 F N 0.468 120.438 119.950 0.034 0.000 2.186 44 F HA -0.099 4.421 4.527 -0.013 0.000 0.299 44 F C 2.066 177.879 175.800 0.021 0.000 1.090 44 F CA 1.197 59.214 58.000 0.028 0.000 1.307 44 F CB -0.768 38.250 39.000 0.031 0.000 1.019 44 F HN 0.329 nan 8.300 nan 0.000 0.489 45 D N 0.131 120.656 120.400 0.209 0.000 2.084 45 D HA -0.169 4.462 4.640 -0.014 0.000 0.194 45 D C 2.244 178.597 176.300 0.089 0.000 0.990 45 D CA 1.428 55.501 54.000 0.122 0.000 0.826 45 D CB -0.025 40.828 40.800 0.088 0.000 0.971 45 D HN 0.056 nan 8.370 nan 0.000 0.453 46 R N -0.100 120.444 120.500 0.072 0.000 2.193 46 R HA -0.009 4.322 4.340 -0.014 0.000 0.229 46 R C 0.501 176.834 176.300 0.056 0.000 1.110 46 R CA 0.411 56.542 56.100 0.051 0.000 0.988 46 R CB -0.366 29.953 30.300 0.032 0.000 0.871 46 R HN 0.090 nan 8.270 nan 0.000 0.458 47 N N 1.768 120.517 118.700 0.082 0.000 2.405 47 N HA -0.049 4.682 4.740 -0.014 0.000 0.260 47 N C -0.184 175.371 175.510 0.074 0.000 1.152 47 N CA 0.326 53.427 53.050 0.084 0.000 0.948 47 N CB 0.821 39.388 38.487 0.132 0.000 1.111 47 N HN 0.168 nan 8.380 nan 0.000 0.485 48 E N 2.014 122.244 120.200 0.050 0.000 2.516 48 E HA -0.070 4.271 4.350 -0.014 0.000 0.199 48 E C 0.693 177.315 176.600 0.036 0.000 1.069 48 E CA 0.455 56.878 56.400 0.038 0.000 0.876 48 E CB 0.400 30.117 29.700 0.028 0.000 0.843 48 E HN 0.454 nan 8.360 nan 0.000 0.530 49 K N 0.076 120.504 120.400 0.046 0.000 2.314 49 K HA 0.069 4.380 4.320 -0.014 0.000 0.198 49 K C 0.419 177.037 176.600 0.030 0.000 1.045 49 K CA 0.291 56.601 56.287 0.038 0.000 0.988 49 K CB 0.620 33.148 32.500 0.045 0.000 0.783 49 K HN -0.056 nan 8.250 nan 0.000 0.484 50 V N 3.045 122.984 119.914 0.042 0.000 2.334 50 V HA 0.228 4.340 4.120 -0.014 0.000 0.267 50 V C 1.148 177.237 176.094 -0.009 0.000 1.040 50 V CA -0.227 62.072 62.300 -0.001 0.000 0.866 50 V CB 1.014 32.844 31.823 0.012 0.000 1.019 50 V HN 0.121 nan 8.190 nan 0.000 0.468 51 R N 2.879 123.363 120.500 -0.026 0.000 2.276 51 R HA 0.272 4.604 4.340 -0.014 0.000 0.196 51 R C -0.231 176.050 176.300 -0.032 0.000 0.961 51 R CA 0.409 56.497 56.100 -0.020 0.000 1.024 51 R CB 0.637 30.927 30.300 -0.017 0.000 0.940 51 R HN 0.537 nan 8.270 nan 0.000 0.480 52 V N 1.093 120.971 119.914 -0.060 0.000 2.932 52 V HA 0.385 4.496 4.120 -0.014 0.000 0.307 52 V C -0.795 175.229 176.094 -0.117 0.000 1.147 52 V CA -0.830 61.431 62.300 -0.064 0.000 0.951 52 V CB 2.873 34.664 31.823 -0.053 0.000 1.031 52 V HN -0.011 nan 8.190 nan 0.000 0.426 53 I N 3.013 123.532 120.570 -0.085 0.000 2.465 53 I HA 0.627 4.788 4.170 -0.014 0.000 0.291 53 I C -0.924 175.163 176.117 -0.049 0.000 1.014 53 I CA -0.917 60.315 61.300 -0.114 0.000 1.093 53 I CB 2.199 40.185 38.000 -0.023 0.000 1.267 53 I HN 0.274 nan 8.210 nan 0.000 0.431 54 V N 7.015 126.895 119.914 -0.057 0.000 2.495 54 V HA 0.492 4.603 4.120 -0.014 0.000 0.298 54 V C -0.222 175.904 176.094 0.052 0.000 1.031 54 V CA -0.568 61.736 62.300 0.006 0.000 0.871 54 V CB 2.023 33.842 31.823 -0.007 0.000 0.988 54 V HN 0.454 nan 8.190 nan 0.000 0.432 55 L N 3.974 125.266 121.223 0.116 0.000 2.322 55 L HA 0.830 5.161 4.340 -0.014 0.000 0.281 55 L C -0.059 176.972 176.870 0.268 0.000 1.014 55 L CA -0.094 54.842 54.840 0.160 0.000 0.815 55 L CB 2.027 44.207 42.059 0.203 0.000 1.247 55 L HN 0.695 nan 8.230 nan 0.000 0.421 56 T N 1.042 115.700 114.554 0.173 0.000 2.792 56 T HA 0.696 5.038 4.350 -0.014 0.000 0.303 56 T C -0.834 173.875 174.700 0.014 0.000 1.310 56 T CA -0.349 61.889 62.100 0.229 0.000 1.007 56 T CB 2.059 71.023 68.868 0.160 0.000 1.335 56 T HN 0.753 nan 8.240 nan 0.000 0.504 57 G N 1.280 110.106 108.800 0.044 0.000 2.448 57 G HA2 0.662 4.614 3.960 -0.014 0.000 0.324 57 G HA3 0.662 4.614 3.960 -0.014 0.000 0.324 57 G C -0.949 173.946 174.900 -0.008 0.000 1.203 57 G CA -0.683 44.373 45.100 -0.073 0.000 0.954 57 G HN 0.755 nan 8.290 nan 0.000 0.480 58 R N 0.102 120.585 120.500 -0.029 0.000 2.459 58 R HA 0.608 4.939 4.340 -0.014 0.000 0.281 58 R C 0.901 177.196 176.300 -0.009 0.000 1.050 58 R CA 0.968 57.062 56.100 -0.011 0.000 1.055 58 R CB 1.185 31.477 30.300 -0.014 0.000 1.045 58 R HN 1.163 nan 8.270 nan 0.000 0.495 59 G N 1.477 110.276 108.800 -0.001 0.000 2.508 59 G HA2 -0.330 3.621 3.960 -0.014 0.000 0.220 59 G HA3 -0.330 3.621 3.960 -0.014 0.000 0.220 59 G C 0.212 175.112 174.900 0.000 0.000 1.287 59 G CA 0.148 45.247 45.100 -0.003 0.000 0.916 59 G HN 0.744 nan 8.290 nan 0.000 0.574 60 R N 0.237 120.735 120.500 -0.004 0.000 2.317 60 R HA 0.656 4.988 4.340 -0.014 0.000 0.208 60 R C 0.875 177.171 176.300 -0.008 0.000 0.914 60 R CA 1.237 57.332 56.100 -0.008 0.000 1.060 60 R CB 0.206 30.498 30.300 -0.014 0.000 1.015 60 R HN 1.629 nan 8.270 nan 0.000 0.498 61 A N 0.149 122.972 122.820 0.004 0.000 2.423 61 A HA 0.467 4.779 4.320 -0.014 0.000 0.304 61 A C -0.549 177.077 177.584 0.070 0.000 1.104 61 A CA -0.883 51.166 52.037 0.020 0.000 0.757 61 A CB 0.869 19.872 19.000 0.005 0.000 1.313 61 A HN 0.164 nan 8.150 nan 0.000 0.423 62 F N 1.509 121.422 119.950 -0.061 0.000 2.074 62 F HA 0.477 4.994 4.527 -0.017 0.000 0.290 62 F C 0.913 176.712 175.800 -0.002 0.000 1.118 62 F CA 1.363 59.346 58.000 -0.029 0.000 1.199 62 F CB 0.141 39.120 39.000 -0.035 0.000 1.012 62 F HN 0.844 nan 8.300 nan 0.000 0.472 63 A N -0.746 122.137 122.820 0.105 0.000 2.522 63 A HA 0.615 4.926 4.320 -0.014 0.000 0.290 63 A C 0.060 177.701 177.584 0.095 0.000 1.047 63 A CA -0.100 51.951 52.037 0.023 0.000 0.935 63 A CB -0.158 18.827 19.000 -0.025 0.000 1.451 63 A HN 0.597 nan 8.150 nan 0.000 0.398 64 A N 1.176 124.026 122.820 0.051 0.000 2.255 64 A HA 0.533 4.845 4.320 -0.014 0.000 0.206 64 A C 1.408 179.034 177.584 0.069 0.000 1.193 64 A CA 1.648 53.712 52.037 0.044 0.000 0.794 64 A CB -0.696 18.318 19.000 0.023 0.000 0.794 64 A HN 2.777 nan 8.150 nan 0.000 0.481 65 G N -2.524 106.338 108.800 0.103 0.000 2.315 65 G HA2 0.511 4.462 3.960 -0.014 0.000 0.296 65 G HA3 0.511 4.462 3.960 -0.014 0.000 0.296 65 G C -0.228 174.757 174.900 0.141 0.000 1.289 65 G CA -0.326 44.852 45.100 0.131 0.000 0.996 65 G HN 1.251 nan 8.290 nan 0.000 0.487 66 A N -0.769 122.140 122.820 0.148 0.000 2.242 66 A HA 0.669 4.980 4.320 -0.014 0.000 0.304 66 A C 0.063 177.709 177.584 0.103 0.000 1.100 66 A CA 0.416 52.543 52.037 0.150 0.000 0.860 66 A CB 0.744 19.846 19.000 0.170 0.000 1.168 66 A HN 0.953 nan 8.150 nan 0.000 0.503 67 D N 0.753 121.207 120.400 0.089 0.000 2.342 67 D HA 0.051 4.683 4.640 -0.014 0.000 0.260 67 D C 1.158 177.493 176.300 0.059 0.000 1.278 67 D CA -0.228 53.808 54.000 0.061 0.000 0.910 67 D CB 0.098 40.927 40.800 0.047 0.000 1.079 67 D HN 0.278 nan 8.370 nan 0.000 0.496 68 I N 3.533 124.134 120.570 0.053 0.000 2.315 68 I HA -0.317 3.844 4.170 -0.014 0.000 0.251 68 I C 2.197 178.339 176.117 0.042 0.000 1.125 68 I CA 1.355 62.685 61.300 0.050 0.000 1.392 68 I CB -0.695 37.331 38.000 0.043 0.000 1.065 68 I HN 0.630 nan 8.210 nan 0.000 0.424 69 Q N 0.870 120.692 119.800 0.036 0.000 2.124 69 Q HA -0.198 4.133 4.340 -0.014 0.000 0.202 69 Q C 1.802 177.822 176.000 0.033 0.000 0.977 69 Q CA 1.759 57.581 55.803 0.030 0.000 0.850 69 Q CB -0.585 28.168 28.738 0.024 0.000 0.901 69 Q HN 0.483 nan 8.270 nan 0.000 0.429 70 E N 0.432 120.654 120.200 0.037 0.000 2.051 70 E HA -0.181 4.161 4.350 -0.014 0.000 0.192 70 E C 2.030 178.657 176.600 0.044 0.000 0.991 70 E CA 1.426 57.849 56.400 0.038 0.000 0.799 70 E CB -0.256 29.468 29.700 0.041 0.000 0.748 70 E HN 0.481 nan 8.360 nan 0.000 0.449 71 M N 0.448 120.079 119.600 0.053 0.000 2.267 71 M HA -0.160 4.311 4.480 -0.014 0.000 0.263 71 M C 2.073 178.401 176.300 0.047 0.000 1.063 71 M CA 1.470 56.805 55.300 0.057 0.000 1.090 71 M CB 0.045 32.684 32.600 0.064 0.000 1.392 71 M HN 0.134 nan 8.290 nan 0.000 0.422 72 A N -0.208 122.636 122.820 0.040 0.000 1.975 72 A HA -0.069 4.243 4.320 -0.014 0.000 0.215 72 A C 1.953 179.555 177.584 0.031 0.000 1.170 72 A CA 1.103 53.160 52.037 0.034 0.000 0.656 72 A CB -0.181 18.837 19.000 0.030 0.000 0.821 72 A HN 0.515 nan 8.150 nan 0.000 0.449 73 K N 0.043 120.462 120.400 0.032 0.000 2.284 73 K HA 0.054 4.366 4.320 -0.014 0.000 0.198 73 K C -0.474 176.146 176.600 0.034 0.000 1.048 73 K CA 0.119 56.424 56.287 0.030 0.000 0.987 73 K CB 0.113 32.629 32.500 0.026 0.000 0.800 73 K HN 0.363 nan 8.250 nan 0.000 0.486 74 D N 2.504 122.927 120.400 0.039 0.000 2.382 74 D HA 0.021 4.653 4.640 -0.014 0.000 0.240 74 D C -0.279 176.049 176.300 0.046 0.000 1.146 74 D CA 0.504 54.530 54.000 0.044 0.000 0.897 74 D CB 1.025 41.854 40.800 0.048 0.000 1.197 74 D HN 0.243 nan 8.370 nan 0.000 0.432 75 D N -1.425 119.005 120.400 0.051 0.000 2.552 75 D HA 0.337 4.968 4.640 -0.014 0.000 0.239 75 D C -2.422 173.909 176.300 0.052 0.000 1.139 75 D CA -1.463 52.566 54.000 0.049 0.000 0.914 75 D CB 1.520 42.349 40.800 0.048 0.000 1.461 75 D HN -0.101 nan 8.370 nan 0.000 0.462 76 P HA -0.178 nan 4.420 nan 0.000 0.214 76 P C 1.373 178.689 177.300 0.027 0.000 1.169 76 P CA 0.987 64.105 63.100 0.031 0.000 0.908 76 P CB 0.051 31.762 31.700 0.018 0.000 0.791 77 I N -0.779 119.818 120.570 0.044 0.000 2.226 77 I HA -0.204 3.957 4.170 -0.014 0.000 0.245 77 I C 2.571 178.780 176.117 0.153 0.000 1.100 77 I CA 1.549 62.889 61.300 0.066 0.000 1.374 77 I CB -1.472 36.608 38.000 0.135 0.000 1.057 77 I HN 0.022 nan 8.210 nan 0.000 0.413 78 R N 1.249 121.843 120.500 0.158 0.000 2.091 78 R HA -0.166 4.165 4.340 -0.014 0.000 0.238 78 R C 2.400 178.785 176.300 0.142 0.000 1.136 78 R CA 1.397 57.603 56.100 0.177 0.000 0.959 78 R CB -0.263 30.102 30.300 0.108 0.000 0.856 78 R HN 0.293 nan 8.270 nan 0.000 0.437 79 L N 0.572 121.845 121.223 0.083 0.000 2.046 79 L HA -0.163 4.168 4.340 -0.014 0.000 0.208 79 L C 2.638 179.532 176.870 0.039 0.000 1.077 79 L CA 1.517 56.391 54.840 0.057 0.000 0.747 79 L CB -0.491 41.607 42.059 0.065 0.000 0.896 79 L HN 0.295 nan 8.230 nan 0.000 0.432 80 E N -0.000 120.190 120.200 -0.015 0.000 2.058 80 E HA -0.256 4.085 4.350 -0.014 0.000 0.194 80 E C 1.979 178.499 176.600 -0.134 0.000 0.997 80 E CA 1.868 58.188 56.400 -0.135 0.000 0.801 80 E CB -0.404 29.114 29.700 -0.304 0.000 0.746 80 E HN 0.405 nan 8.360 nan 0.000 0.450 81 W N 0.129 121.440 121.300 0.017 0.000 2.436 81 W HA 0.041 4.692 4.660 -0.015 0.000 0.284 81 W C 2.182 178.704 176.519 0.004 0.000 1.225 81 W CA 0.333 57.684 57.345 0.011 0.000 1.271 81 W CB -0.175 29.290 29.460 0.008 0.000 1.114 81 W HN 0.094 nan 8.180 nan 0.000 0.559 82 L N 0.433 121.780 121.223 0.206 0.000 2.093 82 L HA -0.194 4.137 4.340 -0.014 0.000 0.208 82 L C 1.265 178.168 176.870 0.054 0.000 1.085 82 L CA 1.075 55.975 54.840 0.101 0.000 0.755 82 L CB -0.789 41.293 42.059 0.038 0.000 0.904 82 L HN 0.075 nan 8.230 nan 0.000 0.435 83 N N 0.725 119.449 118.700 0.039 0.000 2.716 83 N HA -0.274 4.458 4.740 -0.014 0.000 0.250 83 N C 1.228 176.733 175.510 -0.007 0.000 1.033 83 N CA 1.015 54.088 53.050 0.038 0.000 0.727 83 N CB -0.521 38.006 38.487 0.067 0.000 0.950 83 N HN 0.636 nan 8.380 nan 0.000 0.541 84 Q N -1.553 118.157 119.800 -0.149 0.000 2.234 84 Q HA -0.161 4.170 4.340 -0.014 0.000 0.206 84 Q C 0.988 176.903 176.000 -0.143 0.000 0.980 84 Q CA 1.459 57.130 55.803 -0.220 0.000 0.869 84 Q CB -0.412 28.092 28.738 -0.391 0.000 0.912 84 Q HN 0.504 nan 8.270 nan 0.000 0.436 85 F N 1.026 121.091 119.950 0.192 0.000 2.802 85 F HA 0.224 4.742 4.527 -0.016 0.000 0.300 85 F C 2.272 178.214 175.800 0.237 0.000 1.168 85 F CA 0.350 58.501 58.000 0.251 0.000 1.433 85 F CB -0.347 38.688 39.000 0.059 0.000 1.115 85 F HN 0.203 nan 8.300 nan 0.000 0.582 86 A N -0.128 122.844 122.820 0.253 0.000 1.969 86 A HA -0.157 4.155 4.320 -0.014 0.000 0.218 86 A C 2.007 179.689 177.584 0.163 0.000 1.169 86 A CA 1.724 53.868 52.037 0.179 0.000 0.635 86 A CB -0.557 18.509 19.000 0.110 0.000 0.810 86 A HN 0.183 nan 8.150 nan 0.000 0.445 87 D N -1.238 119.248 120.400 0.142 0.000 2.178 87 D HA -0.139 4.492 4.640 -0.014 0.000 0.202 87 D C 1.514 177.835 176.300 0.034 0.000 0.974 87 D CA 0.884 54.906 54.000 0.037 0.000 0.841 87 D CB -0.299 40.465 40.800 -0.060 0.000 0.953 87 D HN 0.716 nan 8.370 nan 0.000 0.478 88 W N 1.375 122.734 121.300 0.098 0.000 2.436 88 W HA -0.044 4.606 4.660 -0.018 0.000 0.284 88 W C 1.976 178.546 176.519 0.086 0.000 1.225 88 W CA 0.431 57.845 57.345 0.115 0.000 1.271 88 W CB -0.103 29.473 29.460 0.193 0.000 1.114 88 W HN -0.088 nan 8.180 nan 0.000 0.559 89 D N -0.196 120.381 120.400 0.295 0.000 2.178 89 D HA -0.121 4.510 4.640 -0.014 0.000 0.202 89 D C 1.991 178.362 176.300 0.117 0.000 0.974 89 D CA 1.129 55.237 54.000 0.179 0.000 0.841 89 D CB -0.349 40.535 40.800 0.141 0.000 0.953 89 D HN 0.255 nan 8.370 nan 0.000 0.478 90 R N 0.241 120.796 120.500 0.092 0.000 2.096 90 R HA -0.016 4.316 4.340 -0.014 0.000 0.235 90 R C 2.535 178.861 176.300 0.043 0.000 1.127 90 R CA 0.562 56.693 56.100 0.051 0.000 0.968 90 R CB -0.281 30.034 30.300 0.025 0.000 0.861 90 R HN 0.218 nan 8.270 nan 0.000 0.440 91 L N 0.209 121.455 121.223 0.040 0.000 2.083 91 L HA -0.147 4.184 4.340 -0.014 0.000 0.209 91 L C 2.235 179.146 176.870 0.068 0.000 1.083 91 L CA 1.096 55.957 54.840 0.035 0.000 0.752 91 L CB -0.388 41.680 42.059 0.014 0.000 0.899 91 L HN 0.141 nan 8.230 nan 0.000 0.433 92 S N 0.551 116.308 115.700 0.094 0.000 2.419 92 S HA -0.111 4.351 4.470 -0.014 0.000 0.233 92 S C 1.683 176.314 174.600 0.052 0.000 1.016 92 S CA 1.380 59.628 58.200 0.080 0.000 0.974 92 S CB -0.267 62.986 63.200 0.088 0.000 0.786 92 S HN 0.578 nan 8.310 nan 0.000 0.492 93 I N -1.341 119.259 120.570 0.049 0.000 3.928 93 I HA 0.301 4.462 4.170 -0.014 0.000 0.335 93 I C -0.164 175.976 176.117 0.038 0.000 1.325 93 I CA -0.376 60.947 61.300 0.038 0.000 1.107 93 I CB -0.085 37.939 38.000 0.039 0.000 1.014 93 I HN -0.152 nan 8.210 nan 0.000 0.400 94 V N 2.907 122.846 119.914 0.041 0.000 2.540 94 V HA -0.007 4.104 4.120 -0.014 0.000 0.297 94 V C 1.359 177.477 176.094 0.039 0.000 1.024 94 V CA 0.508 62.834 62.300 0.043 0.000 1.105 94 V CB 0.726 32.579 31.823 0.050 0.000 0.938 94 V HN 0.430 nan 8.190 nan 0.000 0.482 95 K N 2.001 122.424 120.400 0.039 0.000 2.314 95 K HA 0.050 4.362 4.320 -0.014 0.000 0.198 95 K C 0.756 177.373 176.600 0.028 0.000 1.045 95 K CA 0.292 56.598 56.287 0.033 0.000 0.988 95 K CB 0.108 32.629 32.500 0.035 0.000 0.783 95 K HN 0.664 nan 8.250 nan 0.000 0.484 96 T N 3.466 118.041 114.554 0.035 0.000 2.919 96 T HA 0.125 4.467 4.350 -0.014 0.000 0.302 96 T C -2.533 172.179 174.700 0.020 0.000 1.031 96 T CA -1.248 60.868 62.100 0.027 0.000 1.127 96 T CB 1.083 69.976 68.868 0.042 0.000 0.952 96 T HN -0.106 nan 8.240 nan 0.000 0.540 97 P HA 0.117 nan 4.420 nan 0.000 0.264 97 P C -0.536 176.768 177.300 0.006 0.000 1.183 97 P CA 0.407 63.507 63.100 0.001 0.000 0.763 97 P CB 0.348 32.041 31.700 -0.011 0.000 0.807 98 M N 3.740 123.349 119.600 0.015 0.000 2.326 98 M HA 0.456 4.928 4.480 -0.014 0.000 0.306 98 M C -0.587 175.729 176.300 0.027 0.000 1.054 98 M CA -0.478 54.838 55.300 0.026 0.000 0.922 98 M CB 1.787 34.415 32.600 0.047 0.000 1.632 98 M HN 0.170 nan 8.290 nan 0.000 0.436 99 I N 2.050 122.637 120.570 0.029 0.000 2.465 99 I HA 0.598 4.759 4.170 -0.014 0.000 0.291 99 I C -0.224 175.927 176.117 0.058 0.000 1.014 99 I CA -0.838 60.480 61.300 0.029 0.000 1.093 99 I CB 2.127 40.134 38.000 0.011 0.000 1.267 99 I HN 0.699 nan 8.210 nan 0.000 0.431 100 A N 4.787 127.638 122.820 0.051 0.000 2.276 100 A HA 0.814 5.126 4.320 -0.014 0.000 0.316 100 A C -0.076 177.510 177.584 0.004 0.000 1.229 100 A CA -0.496 51.581 52.037 0.067 0.000 0.851 100 A CB 0.890 19.891 19.000 0.001 0.000 1.165 100 A HN 0.809 nan 8.150 nan 0.000 0.513 101 A N 3.200 126.060 122.820 0.067 0.000 2.540 101 A HA 0.542 4.854 4.320 -0.014 0.000 0.340 101 A C -0.253 177.339 177.584 0.013 0.000 1.424 101 A CA -0.372 51.687 52.037 0.036 0.000 0.940 101 A CB -0.111 18.932 19.000 0.071 0.000 1.149 101 A HN 0.882 nan 8.150 nan 0.000 0.505 102 V N 4.556 124.372 119.914 -0.163 0.000 2.397 102 V HA 0.016 4.128 4.120 -0.014 0.000 0.262 102 V C 1.116 177.156 176.094 -0.090 0.000 1.047 102 V CA 0.062 62.194 62.300 -0.279 0.000 1.003 102 V CB -0.116 31.484 31.823 -0.373 0.000 1.037 102 V HN 0.968 nan 8.190 nan 0.000 0.480 103 N N 3.938 122.659 118.700 0.036 0.000 2.336 103 N HA 0.168 4.899 4.740 -0.014 0.000 0.189 103 N C 0.581 176.073 175.510 -0.031 0.000 1.113 103 N CA 0.804 53.863 53.050 0.016 0.000 0.858 103 N CB 1.548 40.074 38.487 0.064 0.000 0.970 103 N HN 0.660 nan 8.380 nan 0.000 0.471 104 G N 0.370 109.127 108.800 -0.072 0.000 2.637 104 G HA2 0.253 4.204 3.960 -0.014 0.000 0.112 104 G HA3 0.253 4.204 3.960 -0.014 0.000 0.112 104 G C -1.521 173.255 174.900 -0.206 0.000 1.181 104 G CA -0.790 44.239 45.100 -0.118 0.000 1.150 104 G HN 0.074 nan 8.290 nan 0.000 0.561 105 L N 1.603 122.741 121.223 -0.141 0.000 2.455 105 L HA 0.481 4.813 4.340 -0.014 0.000 0.272 105 L C 0.453 177.258 176.870 -0.109 0.000 1.174 105 L CA 0.101 54.835 54.840 -0.176 0.000 0.869 105 L CB 1.200 43.202 42.059 -0.095 0.000 1.130 105 L HN 0.667 nan 8.230 nan 0.000 0.474 106 A N 6.570 129.247 122.820 -0.238 0.000 2.943 106 A HA 0.615 4.926 4.320 -0.014 0.000 0.327 106 A C -0.673 176.859 177.584 -0.086 0.000 1.141 106 A CA -0.457 51.557 52.037 -0.037 0.000 0.773 106 A CB 0.261 19.175 19.000 -0.143 0.000 1.143 106 A HN 0.594 nan 8.150 nan 0.000 0.463 107 L N 1.254 122.476 121.223 -0.003 0.000 2.334 107 L HA 0.766 5.098 4.340 -0.014 0.000 0.273 107 L C 1.392 178.317 176.870 0.092 0.000 1.013 107 L CA -0.105 54.723 54.840 -0.021 0.000 0.816 107 L CB 1.518 43.568 42.059 -0.014 0.000 1.278 107 L HN 0.914 nan 8.230 nan 0.000 0.431 108 G N 1.789 110.641 108.800 0.086 0.000 2.651 108 G HA2 -0.359 3.593 3.960 -0.014 0.000 0.315 108 G HA3 -0.359 3.593 3.960 -0.014 0.000 0.315 108 G C 0.942 176.032 174.900 0.316 0.000 1.258 108 G CA 0.489 45.760 45.100 0.286 0.000 1.002 108 G HN 1.016 nan 8.290 nan 0.000 0.551 109 G N 0.402 109.364 108.800 0.272 0.000 2.475 109 G HA2 0.128 4.079 3.960 -0.014 0.000 0.220 109 G HA3 0.128 4.079 3.960 -0.014 0.000 0.220 109 G C 1.880 177.038 174.900 0.430 0.000 1.125 109 G CA 2.098 47.378 45.100 0.300 0.000 0.755 109 G HN 1.769 nan 8.290 nan 0.000 0.565 110 G N 0.277 109.292 108.800 0.358 0.000 2.418 110 G HA2 -0.207 3.745 3.960 -0.014 0.000 0.217 110 G HA3 -0.207 3.745 3.960 -0.014 0.000 0.217 110 G C 1.606 176.838 174.900 0.554 0.000 1.158 110 G CA 0.887 46.246 45.100 0.433 0.000 0.771 110 G HN 0.282 nan 8.290 nan 0.000 0.545 111 F N 1.902 121.958 119.950 0.176 0.000 2.113 111 F HA 0.028 4.551 4.527 -0.007 0.000 0.297 111 F C 2.558 178.471 175.800 0.188 0.000 1.103 111 F CA 1.454 59.503 58.000 0.082 0.000 1.248 111 F CB -0.728 38.040 39.000 -0.388 0.000 0.999 111 F HN 0.313 nan 8.300 nan 0.000 0.475 112 E N -0.086 120.344 120.200 0.383 0.000 2.118 112 E HA -0.255 4.087 4.350 -0.014 0.000 0.195 112 E C 2.121 178.988 176.600 0.446 0.000 0.992 112 E CA 1.364 57.919 56.400 0.258 0.000 0.804 112 E CB -0.449 29.272 29.700 0.035 0.000 0.741 112 E HN 0.307 nan 8.360 nan 0.000 0.458 113 L N 0.913 122.526 121.223 0.651 0.000 2.017 113 L HA -0.117 4.214 4.340 -0.014 0.000 0.208 113 L C 2.205 179.364 176.870 0.482 0.000 1.073 113 L CA 2.043 57.264 54.840 0.635 0.000 0.745 113 L CB -0.639 41.750 42.059 0.550 0.000 0.894 113 L HN 0.040 nan 8.230 nan 0.000 0.432 114 A N -0.624 122.488 122.820 0.485 0.000 1.933 114 A HA -0.156 4.156 4.320 -0.014 0.000 0.218 114 A C 2.251 179.930 177.584 0.160 0.000 1.175 114 A CA 1.882 54.057 52.037 0.230 0.000 0.628 114 A CB -0.914 18.131 19.000 0.074 0.000 0.814 114 A HN 0.504 nan 8.150 nan 0.000 0.444 115 L N -0.255 121.065 121.223 0.160 0.000 2.275 115 L HA -0.114 4.218 4.340 -0.014 0.000 0.215 115 L C 2.448 179.361 176.870 0.070 0.000 1.119 115 L CA 1.102 55.965 54.840 0.038 0.000 0.790 115 L CB -0.246 41.762 42.059 -0.085 0.000 0.919 115 L HN 0.286 nan 8.230 nan 0.000 0.443 116 S N -1.348 114.446 115.700 0.157 0.000 2.515 116 S HA -0.038 4.424 4.470 -0.014 0.000 0.231 116 S C 0.952 175.618 174.600 0.110 0.000 0.987 116 S CA 0.096 58.390 58.200 0.157 0.000 0.936 116 S CB -0.297 63.051 63.200 0.247 0.000 0.766 116 S HN 0.374 nan 8.310 nan 0.000 0.528 117 C N 2.117 121.478 119.300 0.101 0.000 2.422 117 C HA 0.261 4.712 4.460 -0.014 0.000 0.364 117 C C 1.718 176.730 174.990 0.036 0.000 1.251 117 C CA -0.926 58.135 59.018 0.072 0.000 2.441 117 C CB 0.502 28.291 27.740 0.080 0.000 2.393 117 C HN 0.466 nan 8.230 nan 0.000 0.606 118 D N 0.120 120.534 120.400 0.023 0.000 2.162 118 D HA 0.072 4.704 4.640 -0.014 0.000 0.203 118 D C 0.157 176.453 176.300 -0.006 0.000 0.967 118 D CA 1.347 55.350 54.000 0.005 0.000 0.840 118 D CB 0.165 40.966 40.800 0.003 0.000 0.972 118 D HN 0.417 nan 8.370 nan 0.000 0.482 119 L N 0.300 121.521 121.223 -0.003 0.000 2.393 119 L HA 0.500 4.831 4.340 -0.014 0.000 0.260 119 L C -0.723 176.138 176.870 -0.015 0.000 1.002 119 L CA -0.729 54.103 54.840 -0.014 0.000 0.818 119 L CB 2.995 45.047 42.059 -0.012 0.000 1.369 119 L HN -0.281 nan 8.230 nan 0.000 0.412 120 I N 2.106 122.658 120.570 -0.030 0.000 2.447 120 I HA 0.422 4.583 4.170 -0.014 0.000 0.287 120 I C -0.891 175.210 176.117 -0.027 0.000 1.023 120 I CA -0.805 60.472 61.300 -0.038 0.000 1.083 120 I CB 2.315 40.272 38.000 -0.072 0.000 1.245 120 I HN 0.148 nan 8.210 nan 0.000 0.434 121 V N 5.504 125.408 119.914 -0.018 0.000 2.357 121 V HA 0.705 4.816 4.120 -0.014 0.000 0.284 121 V C 0.247 176.338 176.094 -0.005 0.000 1.018 121 V CA -0.410 61.885 62.300 -0.008 0.000 0.841 121 V CB 1.403 33.223 31.823 -0.004 0.000 0.991 121 V HN 0.825 nan 8.190 nan 0.000 0.437 122 A N 3.560 126.388 122.820 0.013 0.000 2.337 122 A HA 0.824 5.135 4.320 -0.014 0.000 0.331 122 A C 0.088 177.663 177.584 -0.016 0.000 1.137 122 A CA -0.454 51.591 52.037 0.013 0.000 0.807 122 A CB 1.735 20.804 19.000 0.115 0.000 1.250 122 A HN 0.742 nan 8.150 nan 0.000 0.468 123 S N 0.381 116.051 115.700 -0.049 0.000 2.603 123 S HA 0.255 4.716 4.470 -0.014 0.000 0.268 123 S C 1.342 175.909 174.600 -0.055 0.000 1.317 123 S CA 0.121 58.293 58.200 -0.047 0.000 1.012 123 S CB 0.738 63.905 63.200 -0.055 0.000 0.926 123 S HN 0.709 nan 8.310 nan 0.000 0.539 124 S N 2.504 118.180 115.700 -0.040 0.000 2.399 124 S HA -0.059 4.403 4.470 -0.014 0.000 0.231 124 S C 1.806 176.371 174.600 -0.058 0.000 1.022 124 S CA 1.193 59.370 58.200 -0.038 0.000 0.983 124 S CB -0.456 62.729 63.200 -0.025 0.000 0.803 124 S HN 0.823 nan 8.310 nan 0.000 0.480 125 A N 0.774 123.552 122.820 -0.071 0.000 2.251 125 A HA 0.605 4.916 4.320 -0.014 0.000 0.209 125 A C 0.992 178.488 177.584 -0.147 0.000 1.187 125 A CA 0.261 52.245 52.037 -0.087 0.000 0.823 125 A CB -0.360 18.599 19.000 -0.067 0.000 0.846 125 A HN 0.439 nan 8.150 nan 0.000 0.486 126 A N 0.392 123.093 122.820 -0.199 0.000 2.462 126 A HA 0.487 4.798 4.320 -0.014 0.000 0.243 126 A C 0.059 177.345 177.584 -0.495 0.000 1.076 126 A CA 0.067 51.878 52.037 -0.377 0.000 0.773 126 A CB 0.099 18.830 19.000 -0.448 0.000 1.010 126 A HN 0.519 nan 8.150 nan 0.000 0.493 127 E N 0.340 120.153 120.200 -0.644 0.000 2.317 127 E HA 0.594 4.936 4.350 -0.014 0.000 0.270 127 E C -1.621 174.443 176.600 -0.895 0.000 0.885 127 E CA -0.306 55.748 56.400 -0.577 0.000 0.760 127 E CB 1.899 31.424 29.700 -0.292 0.000 1.227 127 E HN 0.558 nan 8.360 nan 0.000 0.434 128 F N 0.211 119.843 119.950 -0.529 0.000 2.575 128 F HA 0.836 5.355 4.527 -0.013 0.000 0.330 128 F C 0.732 176.093 175.800 -0.732 0.000 1.056 128 F CA -0.362 57.074 58.000 -0.940 0.000 0.964 128 F CB 2.473 40.496 39.000 -1.628 0.000 1.258 128 F HN 0.578 nan 8.300 nan 0.000 0.484 129 G N 0.076 108.544 108.800 -0.554 0.000 2.328 129 G HA2 0.413 4.364 3.960 -0.014 0.000 0.299 129 G HA3 0.413 4.364 3.960 -0.014 0.000 0.299 129 G C -2.335 172.411 174.900 -0.257 0.000 1.435 129 G CA -0.954 44.022 45.100 -0.206 0.000 0.865 129 G HN 0.293 nan 8.290 nan 0.000 0.601 130 F N 1.573 121.689 119.950 0.277 0.000 2.550 130 F HA 0.398 4.920 4.527 -0.008 0.000 0.348 130 F C -1.336 174.567 175.800 0.171 0.000 1.219 130 F CA -2.024 56.106 58.000 0.217 0.000 1.203 130 F CB 2.380 41.492 39.000 0.187 0.000 1.436 130 F HN 0.253 nan 8.300 nan 0.000 0.541 131 P HA -0.072 nan 4.420 nan 0.000 0.237 131 P C 0.748 178.152 177.300 0.173 0.000 1.178 131 P CA 0.845 64.059 63.100 0.190 0.000 0.766 131 P CB 0.397 32.175 31.700 0.129 0.000 0.876 132 E N 0.360 120.680 120.200 0.200 0.000 2.114 132 E HA -0.174 4.168 4.350 -0.014 0.000 0.199 132 E C 2.056 178.728 176.600 0.121 0.000 1.008 132 E CA 1.203 57.693 56.400 0.151 0.000 0.810 132 E CB -1.300 28.491 29.700 0.151 0.000 0.739 132 E HN 0.051 nan 8.360 nan 0.000 0.456 133 V N 1.773 121.771 119.914 0.140 0.000 2.380 133 V HA -0.305 3.806 4.120 -0.014 0.000 0.251 133 V C 1.414 177.559 176.094 0.085 0.000 1.063 133 V CA 2.032 64.400 62.300 0.114 0.000 1.055 133 V CB -0.364 31.551 31.823 0.153 0.000 0.657 133 V HN 0.332 nan 8.190 nan 0.000 0.455 134 N N 0.079 118.835 118.700 0.093 0.000 2.453 134 N HA -0.039 4.693 4.740 -0.014 0.000 0.183 134 N C 1.373 176.915 175.510 0.054 0.000 1.041 134 N CA 1.258 54.349 53.050 0.068 0.000 0.900 134 N CB -0.200 38.331 38.487 0.074 0.000 0.961 134 N HN 0.481 nan 8.380 nan 0.000 0.443 135 L N -0.511 120.749 121.223 0.062 0.000 2.628 135 L HA 0.235 4.566 4.340 -0.014 0.000 0.229 135 L C 1.000 177.896 176.870 0.043 0.000 1.137 135 L CA -0.070 54.801 54.840 0.051 0.000 0.909 135 L CB -0.107 41.988 42.059 0.060 0.000 1.137 135 L HN 0.108 nan 8.230 nan 0.000 0.470 136 G N 0.542 109.367 108.800 0.041 0.000 2.143 136 G HA2 -0.231 3.721 3.960 -0.014 0.000 0.248 136 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.248 136 G C 0.047 174.968 174.900 0.034 0.000 0.991 136 G CA 0.299 45.417 45.100 0.030 0.000 0.689 136 G HN 0.167 nan 8.290 nan 0.000 0.522 137 V N 0.622 120.564 119.914 0.047 0.000 3.181 137 V HA 0.942 5.054 4.120 -0.014 0.000 0.314 137 V C 0.518 176.638 176.094 0.044 0.000 1.173 137 V CA -0.303 62.023 62.300 0.044 0.000 1.052 137 V CB 2.022 33.878 31.823 0.056 0.000 1.123 137 V HN 0.739 nan 8.190 nan 0.000 0.454 138 M N -0.155 119.455 119.600 0.017 0.000 2.667 138 M HA 0.766 5.237 4.480 -0.014 0.000 0.286 138 M C -3.118 173.138 176.300 -0.073 0.000 1.270 138 M CA -1.923 53.365 55.300 -0.019 0.000 0.826 138 M CB 1.933 34.506 32.600 -0.044 0.000 1.743 138 M HN 0.252 nan 8.290 nan 0.000 0.460 139 P HA 0.305 nan 4.420 nan 0.000 0.271 139 P C 0.086 177.183 177.300 -0.338 0.000 1.218 139 P CA 0.020 62.969 63.100 -0.252 0.000 0.780 139 P CB 0.740 32.118 31.700 -0.537 0.000 0.901 140 G N 0.866 109.401 108.800 -0.442 0.000 3.342 140 G HA2 0.329 4.280 3.960 -0.014 0.000 0.252 140 G HA3 0.329 4.280 3.960 -0.014 0.000 0.252 140 G C 0.474 174.567 174.900 -1.346 0.000 1.011 140 G CA 0.161 44.757 45.100 -0.839 0.000 0.869 140 G HN 0.577 nan 8.290 nan 0.000 0.514 141 A N 0.024 122.307 122.820 -0.895 0.000 2.911 141 A HA 0.593 4.905 4.320 -0.014 0.000 0.304 141 A C 1.506 178.754 177.584 -0.559 0.000 1.144 141 A CA 0.658 52.131 52.037 -0.940 0.000 0.988 141 A CB -0.530 17.474 19.000 -1.661 0.000 1.141 141 A HN 1.407 nan 8.150 nan 0.000 0.552 142 G N -1.241 107.299 108.800 -0.434 0.000 2.195 142 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.246 142 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.246 142 G C 1.386 176.109 174.900 -0.295 0.000 0.984 142 G CA 0.645 45.577 45.100 -0.281 0.000 0.633 142 G HN 1.395 nan 8.290 nan 0.000 0.525 143 G N 0.714 109.284 108.800 -0.383 0.000 2.476 143 G HA2 -0.085 3.866 3.960 -0.014 0.000 0.218 143 G HA3 -0.085 3.866 3.960 -0.014 0.000 0.218 143 G C 2.022 176.555 174.900 -0.611 0.000 1.164 143 G CA 2.934 47.709 45.100 -0.543 0.000 0.768 143 G HN 1.584 nan 8.290 nan 0.000 0.560 144 T N -1.690 112.539 114.554 -0.542 0.000 2.867 144 T HA -0.081 4.260 4.350 -0.014 0.000 0.268 144 T C 2.227 176.762 174.700 -0.275 0.000 1.057 144 T CA 1.659 63.519 62.100 -0.399 0.000 1.136 144 T CB -0.148 68.530 68.868 -0.316 0.000 0.874 144 T HN 0.244 nan 8.240 nan 0.000 0.466 145 Q N 1.307 120.959 119.800 -0.247 0.000 2.008 145 Q HA 0.131 4.463 4.340 -0.014 0.000 0.196 145 Q C 2.683 178.589 176.000 -0.156 0.000 0.973 145 Q CA 1.225 56.922 55.803 -0.177 0.000 0.826 145 Q CB -0.410 28.236 28.738 -0.154 0.000 0.894 145 Q HN 0.588 nan 8.270 nan 0.000 0.439 146 R N 0.275 120.675 120.500 -0.167 0.000 2.096 146 R HA -0.086 4.246 4.340 -0.014 0.000 0.235 146 R C 2.364 178.570 176.300 -0.157 0.000 1.127 146 R CA 0.762 56.776 56.100 -0.144 0.000 0.968 146 R CB -0.397 29.821 30.300 -0.137 0.000 0.861 146 R HN 0.099 nan 8.270 nan 0.000 0.440 147 L N 0.674 121.780 121.223 -0.195 0.000 2.017 147 L HA -0.147 4.185 4.340 -0.014 0.000 0.208 147 L C 1.988 178.797 176.870 -0.102 0.000 1.073 147 L CA 1.941 56.687 54.840 -0.157 0.000 0.745 147 L CB -0.644 41.340 42.059 -0.124 0.000 0.894 147 L HN 0.075 nan 8.230 nan 0.000 0.432 148 T N -0.473 114.012 114.554 -0.115 0.000 2.720 148 T HA -0.211 4.131 4.350 -0.014 0.000 0.268 148 T C 1.863 176.518 174.700 -0.074 0.000 1.037 148 T CA 1.709 63.754 62.100 -0.092 0.000 1.144 148 T CB -0.172 68.627 68.868 -0.115 0.000 0.864 148 T HN 0.336 nan 8.240 nan 0.000 0.444 149 K N 0.510 120.862 120.400 -0.080 0.000 2.211 149 K HA 0.083 4.394 4.320 -0.014 0.000 0.203 149 K C 2.126 178.693 176.600 -0.055 0.000 1.050 149 K CA 0.807 57.056 56.287 -0.063 0.000 0.945 149 K CB -0.178 32.284 32.500 -0.064 0.000 0.732 149 K HN 0.320 nan 8.250 nan 0.000 0.451 150 L N 0.409 121.594 121.223 -0.062 0.000 2.162 150 L HA 0.021 4.352 4.340 -0.014 0.000 0.205 150 L C 2.059 178.908 176.870 -0.035 0.000 1.086 150 L CA 0.813 55.620 54.840 -0.054 0.000 0.778 150 L CB 0.020 42.035 42.059 -0.073 0.000 0.928 150 L HN 0.218 nan 8.230 nan 0.000 0.446 151 I N -3.873 116.682 120.570 -0.025 0.000 4.147 151 I HA 0.516 4.678 4.170 -0.014 0.000 0.329 151 I C 0.543 176.664 176.117 0.007 0.000 1.424 151 I CA -0.184 61.119 61.300 0.005 0.000 1.127 151 I CB 0.450 38.474 38.000 0.041 0.000 1.128 151 I HN 0.097 nan 8.210 nan 0.000 0.417 152 G N 2.899 111.689 108.800 -0.017 0.000 2.712 152 G HA2 -0.153 3.798 3.960 -0.014 0.000 0.686 152 G HA3 -0.153 3.798 3.960 -0.014 0.000 0.686 152 G C -2.211 172.665 174.900 -0.041 0.000 1.321 152 G CA -0.213 44.871 45.100 -0.026 0.000 0.813 152 G HN 0.112 nan 8.290 nan 0.000 0.599 153 P HA -0.070 nan 4.420 nan 0.000 0.219 153 P C 1.634 178.858 177.300 -0.127 0.000 1.150 153 P CA 1.179 64.215 63.100 -0.107 0.000 0.814 153 P CB 0.111 31.746 31.700 -0.109 0.000 0.787 154 K N 0.641 120.989 120.400 -0.087 0.000 1.991 154 K HA -0.103 4.208 4.320 -0.014 0.000 0.212 154 K C 2.400 178.955 176.600 -0.075 0.000 1.049 154 K CA 1.393 57.628 56.287 -0.087 0.000 0.932 154 K CB -0.688 31.783 32.500 -0.048 0.000 0.717 154 K HN 0.173 nan 8.250 nan 0.000 0.441 155 R N 0.313 120.807 120.500 -0.011 0.000 2.075 155 R HA -0.047 4.285 4.340 -0.014 0.000 0.232 155 R C 2.428 178.820 176.300 0.153 0.000 1.126 155 R CA 1.183 57.323 56.100 0.066 0.000 0.963 155 R CB -0.400 29.991 30.300 0.150 0.000 0.858 155 R HN 0.220 nan 8.270 nan 0.000 0.435 156 A N 1.306 124.185 122.820 0.098 0.000 1.908 156 A HA -0.151 4.161 4.320 -0.014 0.000 0.218 156 A C 2.168 179.746 177.584 -0.010 0.000 1.181 156 A CA 1.199 53.297 52.037 0.102 0.000 0.627 156 A CB -0.596 18.390 19.000 -0.024 0.000 0.818 156 A HN 0.203 nan 8.150 nan 0.000 0.445 157 L N -0.883 120.209 121.223 -0.218 0.000 2.131 157 L HA -0.210 4.122 4.340 -0.014 0.000 0.210 157 L C 2.659 179.327 176.870 -0.336 0.000 1.092 157 L CA 1.769 56.290 54.840 -0.532 0.000 0.759 157 L CB -0.401 41.139 42.059 -0.865 0.000 0.903 157 L HN 0.646 nan 8.230 nan 0.000 0.435 158 E N -0.237 119.863 120.200 -0.167 0.000 2.051 158 E HA -0.248 4.093 4.350 -0.014 0.000 0.192 158 E C 2.112 178.677 176.600 -0.059 0.000 0.991 158 E CA 1.641 57.965 56.400 -0.127 0.000 0.799 158 E CB -0.202 29.322 29.700 -0.292 0.000 0.748 158 E HN 0.427 nan 8.360 nan 0.000 0.449 159 W N 0.702 122.047 121.300 0.074 0.000 2.358 159 W HA -0.082 4.572 4.660 -0.009 0.000 0.303 159 W C 2.257 178.892 176.519 0.194 0.000 1.208 159 W CA 0.430 57.863 57.345 0.147 0.000 1.274 159 W CB -0.253 29.317 29.460 0.185 0.000 1.138 159 W HN 0.125 nan 8.180 nan 0.000 0.515 160 L N -1.690 119.737 121.223 0.341 0.000 2.156 160 L HA -0.154 4.177 4.340 -0.014 0.000 0.208 160 L C 2.179 179.237 176.870 0.313 0.000 1.095 160 L CA 0.783 55.764 54.840 0.236 0.000 0.770 160 L CB -0.664 41.393 42.059 -0.003 0.000 0.914 160 L HN 0.100 nan 8.230 nan 0.000 0.439 161 W N 0.083 121.434 121.300 0.086 0.000 2.523 161 W HA -0.029 4.623 4.660 -0.015 0.000 0.278 161 W C 2.789 179.338 176.519 0.050 0.000 1.236 161 W CA 1.472 58.843 57.345 0.044 0.000 1.306 161 W CB -0.943 28.524 29.460 0.011 0.000 1.101 161 W HN 0.286 nan 8.180 nan 0.000 0.577 162 T N -4.180 110.544 114.554 0.284 0.000 3.031 162 T HA 0.278 4.619 4.350 -0.014 0.000 0.254 162 T C 1.805 176.617 174.700 0.187 0.000 1.060 162 T CA 1.079 63.283 62.100 0.173 0.000 1.135 162 T CB -0.125 68.796 68.868 0.089 0.000 0.896 162 T HN 0.213 nan 8.240 nan 0.000 0.472 163 G N 1.744 110.703 108.800 0.266 0.000 2.148 163 G HA2 -0.043 3.909 3.960 -0.014 0.000 0.254 163 G HA3 -0.043 3.909 3.960 -0.014 0.000 0.254 163 G C 0.327 175.386 174.900 0.265 0.000 0.981 163 G CA 0.121 45.387 45.100 0.277 0.000 0.670 163 G HN 1.185 nan 8.290 nan 0.000 0.528 164 A N -0.251 122.747 122.820 0.296 0.000 2.406 164 A HA 0.684 4.996 4.320 -0.014 0.000 0.243 164 A C 0.855 178.688 177.584 0.416 0.000 1.082 164 A CA 0.142 52.356 52.037 0.294 0.000 0.786 164 A CB 0.317 19.441 19.000 0.207 0.000 1.029 164 A HN 0.534 nan 8.150 nan 0.000 0.495 165 R N 0.488 121.161 120.500 0.288 0.000 2.357 165 R HA 0.388 4.720 4.340 -0.014 0.000 0.296 165 R C -0.213 176.220 176.300 0.223 0.000 1.052 165 R CA -0.175 56.027 56.100 0.169 0.000 0.988 165 R CB 1.128 31.457 30.300 0.049 0.000 1.025 165 R HN 0.828 nan 8.270 nan 0.000 0.469 166 M N 2.269 121.819 119.600 -0.082 0.000 2.300 166 M HA 0.216 4.688 4.480 -0.014 0.000 0.348 166 M C -0.144 176.101 176.300 -0.091 0.000 1.151 166 M CA -0.364 54.787 55.300 -0.248 0.000 1.046 166 M CB 1.591 33.676 32.600 -0.858 0.000 1.647 166 M HN 0.731 nan 8.290 nan 0.000 0.451 167 S N 3.717 119.414 115.700 -0.005 0.000 2.614 167 S HA 0.451 4.912 4.470 -0.014 0.000 0.265 167 S C 0.978 175.598 174.600 0.034 0.000 1.303 167 S CA -0.181 58.018 58.200 -0.002 0.000 1.000 167 S CB 1.313 64.529 63.200 0.025 0.000 0.935 167 S HN 0.843 nan 8.310 nan 0.000 0.551 168 A N 1.439 124.277 122.820 0.028 0.000 1.933 168 A HA -0.064 4.247 4.320 -0.014 0.000 0.218 168 A C 2.108 179.725 177.584 0.054 0.000 1.175 168 A CA 1.850 53.950 52.037 0.105 0.000 0.628 168 A CB -0.907 18.114 19.000 0.035 0.000 0.814 168 A HN 0.824 nan 8.150 nan 0.000 0.444 169 K N 0.331 120.748 120.400 0.027 0.000 2.026 169 K HA -0.157 4.155 4.320 -0.014 0.000 0.208 169 K C 1.954 178.566 176.600 0.019 0.000 1.048 169 K CA 2.036 58.335 56.287 0.020 0.000 0.929 169 K CB -0.367 32.145 32.500 0.020 0.000 0.713 169 K HN 0.605 nan 8.250 nan 0.000 0.439 170 E N -0.606 119.611 120.200 0.028 0.000 2.077 170 E HA -0.165 4.176 4.350 -0.014 0.000 0.193 170 E C 1.734 178.324 176.600 -0.016 0.000 0.989 170 E CA 1.187 57.608 56.400 0.035 0.000 0.800 170 E CB -0.251 29.501 29.700 0.087 0.000 0.746 170 E HN 0.349 nan 8.360 nan 0.000 0.452 171 A N 1.113 123.894 122.820 -0.065 0.000 1.908 171 A HA -0.288 4.023 4.320 -0.014 0.000 0.218 171 A C 2.118 179.639 177.584 -0.106 0.000 1.181 171 A CA 1.875 53.820 52.037 -0.154 0.000 0.627 171 A CB -0.698 18.138 19.000 -0.273 0.000 0.818 171 A HN 0.494 nan 8.150 nan 0.000 0.445 172 E N -0.725 119.442 120.200 -0.055 0.000 2.077 172 E HA -0.250 4.091 4.350 -0.014 0.000 0.193 172 E C 2.208 178.792 176.600 -0.026 0.000 0.989 172 E CA 1.255 57.632 56.400 -0.039 0.000 0.800 172 E CB -0.168 29.523 29.700 -0.016 0.000 0.746 172 E HN 0.754 nan 8.360 nan 0.000 0.452 173 Q N -0.053 119.741 119.800 -0.011 0.000 2.124 173 Q HA -0.120 4.212 4.340 -0.014 0.000 0.202 173 Q C 2.130 178.130 176.000 0.001 0.000 0.977 173 Q CA 1.051 56.856 55.803 0.003 0.000 0.850 173 Q CB 0.062 28.813 28.738 0.022 0.000 0.901 173 Q HN 0.367 nan 8.270 nan 0.000 0.429 174 L N -1.223 119.995 121.223 -0.009 0.000 2.610 174 L HA 0.088 4.420 4.340 -0.014 0.000 0.232 174 L C 1.179 178.032 176.870 -0.030 0.000 1.149 174 L CA 0.488 55.322 54.840 -0.009 0.000 0.872 174 L CB -0.013 42.038 42.059 -0.013 0.000 0.992 174 L HN 0.429 nan 8.230 nan 0.000 0.447 175 G N 0.038 108.814 108.800 -0.041 0.000 2.136 175 G HA2 -0.285 3.667 3.960 -0.014 0.000 0.242 175 G HA3 -0.285 3.667 3.960 -0.014 0.000 0.242 175 G C 0.732 175.590 174.900 -0.069 0.000 0.989 175 G CA 0.470 45.542 45.100 -0.046 0.000 0.682 175 G HN 0.367 nan 8.290 nan 0.000 0.522 176 I N -0.638 119.872 120.570 -0.101 0.000 2.385 176 I HA 0.092 4.253 4.170 -0.014 0.000 0.244 176 I C 1.250 177.270 176.117 -0.162 0.000 1.089 176 I CA 0.691 61.906 61.300 -0.142 0.000 1.410 176 I CB -0.008 37.873 38.000 -0.198 0.000 1.117 176 I HN 0.057 nan 8.210 nan 0.000 0.429 177 V N 2.503 122.314 119.914 -0.171 0.000 2.481 177 V HA 0.151 4.263 4.120 -0.014 0.000 0.286 177 V C 0.792 176.844 176.094 -0.069 0.000 1.042 177 V CA -0.372 61.849 62.300 -0.131 0.000 0.928 177 V CB 1.407 33.162 31.823 -0.113 0.000 0.986 177 V HN 0.271 nan 8.190 nan 0.000 0.462 178 N N 3.231 121.901 118.700 -0.050 0.000 2.333 178 N HA 0.056 4.788 4.740 -0.014 0.000 0.178 178 N C 0.713 176.210 175.510 -0.021 0.000 1.018 178 N CA 0.588 53.618 53.050 -0.033 0.000 0.882 178 N CB 0.563 39.034 38.487 -0.027 0.000 0.984 178 N HN 0.552 nan 8.380 nan 0.000 0.434 179 R N 0.251 120.741 120.500 -0.017 0.000 2.629 179 R HA 0.372 4.704 4.340 -0.014 0.000 0.266 179 R C -2.017 174.281 176.300 -0.002 0.000 1.051 179 R CA -0.349 55.746 56.100 -0.009 0.000 0.895 179 R CB 1.762 32.057 30.300 -0.007 0.000 1.246 179 R HN -0.265 nan 8.270 nan 0.000 0.459 180 V N 4.581 124.495 119.914 -0.001 0.000 2.487 180 V HA 0.607 4.718 4.120 -0.014 0.000 0.298 180 V C -0.255 175.838 176.094 -0.002 0.000 1.028 180 V CA -0.542 61.760 62.300 0.002 0.000 0.860 180 V CB 1.622 33.448 31.823 0.005 0.000 0.991 180 V HN 0.604 nan 8.190 nan 0.000 0.427 181 V N 1.769 121.680 119.914 -0.005 0.000 3.160 181 V HA 0.837 4.948 4.120 -0.014 0.000 0.310 181 V C 0.082 176.170 176.094 -0.009 0.000 1.181 181 V CA -0.674 61.622 62.300 -0.006 0.000 1.047 181 V CB 2.079 33.900 31.823 -0.004 0.000 1.068 181 V HN 0.934 nan 8.190 nan 0.000 0.441 182 S N 0.662 116.358 115.700 -0.008 0.000 2.573 182 S HA 0.310 4.772 4.470 -0.014 0.000 0.277 182 S C -1.656 172.938 174.600 -0.011 0.000 1.346 182 S CA 0.043 58.238 58.200 -0.010 0.000 1.034 182 S CB 0.539 63.735 63.200 -0.007 0.000 0.879 182 S HN 0.754 nan 8.310 nan 0.000 0.528 183 P HA -0.170 nan 4.420 nan 0.000 0.216 183 P C 1.452 178.748 177.300 -0.006 0.000 1.150 183 P CA 1.400 64.492 63.100 -0.014 0.000 0.843 183 P CB -0.025 31.665 31.700 -0.017 0.000 0.787 184 E N -0.515 119.682 120.200 -0.005 0.000 2.481 184 E HA -0.036 4.305 4.350 -0.014 0.000 0.195 184 E C 1.434 178.034 176.600 -0.000 0.000 1.047 184 E CA 0.707 57.106 56.400 -0.002 0.000 0.867 184 E CB -0.740 28.959 29.700 -0.002 0.000 0.858 184 E HN 0.331 nan 8.360 nan 0.000 0.513 185 L N 0.515 121.738 121.223 -0.001 0.000 2.693 185 L HA 0.142 4.473 4.340 -0.014 0.000 0.235 185 L C 1.907 178.778 176.870 0.001 0.000 1.127 185 L CA -0.243 54.597 54.840 0.000 0.000 0.914 185 L CB 0.069 42.128 42.059 -0.001 0.000 1.193 185 L HN 0.042 nan 8.230 nan 0.000 0.502 186 L N 0.572 121.796 121.223 0.001 0.000 1.956 186 L HA -0.251 4.081 4.340 -0.014 0.000 0.216 186 L C 2.479 179.354 176.870 0.009 0.000 1.073 186 L CA 2.186 57.028 54.840 0.004 0.000 0.762 186 L CB -0.329 41.733 42.059 0.005 0.000 0.889 186 L HN 0.179 nan 8.230 nan 0.000 0.433 187 M N -0.653 118.954 119.600 0.012 0.000 2.108 187 M HA -0.222 4.249 4.480 -0.014 0.000 0.261 187 M C 2.304 178.609 176.300 0.008 0.000 1.066 187 M CA 1.800 57.108 55.300 0.014 0.000 1.107 187 M CB -1.504 31.106 32.600 0.016 0.000 1.356 187 M HN 0.500 nan 8.290 nan 0.000 0.406 188 E N -0.023 120.180 120.200 0.006 0.000 2.110 188 E HA -0.195 4.146 4.350 -0.014 0.000 0.193 188 E C 1.851 178.452 176.600 0.002 0.000 0.988 188 E CA 0.940 57.342 56.400 0.003 0.000 0.804 188 E CB 0.234 29.935 29.700 0.003 0.000 0.745 188 E HN 0.343 nan 8.360 nan 0.000 0.458 189 E N -0.249 119.952 120.200 0.002 0.000 2.152 189 E HA -0.082 4.259 4.350 -0.014 0.000 0.192 189 E C 2.047 178.647 176.600 0.000 0.000 0.983 189 E CA 1.094 57.495 56.400 0.001 0.000 0.818 189 E CB -0.041 29.659 29.700 0.000 0.000 0.758 189 E HN 0.257 nan 8.360 nan 0.000 0.467 190 T N 1.147 115.702 114.554 0.002 0.000 2.812 190 T HA -0.068 4.273 4.350 -0.014 0.000 0.264 190 T C 1.787 176.486 174.700 -0.003 0.000 1.042 190 T CA 0.801 62.903 62.100 0.002 0.000 1.140 190 T CB 0.005 68.879 68.868 0.009 0.000 0.870 190 T HN 0.055 nan 8.240 nan 0.000 0.445 191 M N 0.895 120.493 119.600 -0.003 0.000 2.296 191 M HA 0.086 4.557 4.480 -0.014 0.000 0.265 191 M C 2.232 178.527 176.300 -0.009 0.000 1.064 191 M CA 1.080 56.375 55.300 -0.009 0.000 1.109 191 M CB -0.970 31.625 32.600 -0.008 0.000 1.396 191 M HN 0.180 nan 8.290 nan 0.000 0.430 192 R N 0.296 120.793 120.500 -0.005 0.000 2.073 192 R HA -0.135 4.197 4.340 -0.014 0.000 0.229 192 R C 2.184 178.482 176.300 -0.004 0.000 1.120 192 R CA 1.016 57.114 56.100 -0.003 0.000 0.967 192 R CB -0.248 30.051 30.300 -0.001 0.000 0.862 192 R HN 0.252 nan 8.270 nan 0.000 0.436 193 L N 0.751 121.971 121.223 -0.005 0.000 2.056 193 L HA -0.005 4.326 4.340 -0.014 0.000 0.207 193 L C 2.212 179.076 176.870 -0.010 0.000 1.078 193 L CA 2.175 57.011 54.840 -0.006 0.000 0.749 193 L CB -0.751 41.304 42.059 -0.006 0.000 0.901 193 L HN 0.219 nan 8.230 nan 0.000 0.433 194 A N -0.407 122.405 122.820 -0.013 0.000 1.933 194 A HA -0.070 4.242 4.320 -0.014 0.000 0.218 194 A C 2.333 179.905 177.584 -0.020 0.000 1.175 194 A CA 1.561 53.585 52.037 -0.021 0.000 0.628 194 A CB -1.594 17.389 19.000 -0.029 0.000 0.814 194 A HN 0.551 nan 8.150 nan 0.000 0.444 195 G N -0.792 107.999 108.800 -0.015 0.000 2.418 195 G HA2 -0.208 3.743 3.960 -0.014 0.000 0.217 195 G HA3 -0.208 3.743 3.960 -0.014 0.000 0.217 195 G C 1.790 176.688 174.900 -0.004 0.000 1.158 195 G CA 0.830 45.924 45.100 -0.010 0.000 0.771 195 G HN 0.536 nan 8.290 nan 0.000 0.545 196 R N -0.387 120.111 120.500 -0.002 0.000 2.075 196 R HA 0.117 4.449 4.340 -0.014 0.000 0.232 196 R C 2.646 178.945 176.300 -0.001 0.000 1.126 196 R CA 0.780 56.882 56.100 0.003 0.000 0.963 196 R CB -0.466 29.835 30.300 0.003 0.000 0.858 196 R HN 0.315 nan 8.270 nan 0.000 0.435 197 L N 0.141 121.358 121.223 -0.010 0.000 2.131 197 L HA -0.154 4.177 4.340 -0.014 0.000 0.210 197 L C 2.514 179.373 176.870 -0.020 0.000 1.092 197 L CA 1.068 55.897 54.840 -0.018 0.000 0.759 197 L CB -0.453 41.593 42.059 -0.021 0.000 0.903 197 L HN 0.260 nan 8.230 nan 0.000 0.435 198 A N -0.773 122.038 122.820 -0.015 0.000 2.070 198 A HA -0.146 4.165 4.320 -0.014 0.000 0.220 198 A C 1.983 179.569 177.584 0.003 0.000 1.159 198 A CA 1.211 53.240 52.037 -0.012 0.000 0.656 198 A CB -0.196 18.795 19.000 -0.014 0.000 0.800 198 A HN 0.323 nan 8.150 nan 0.000 0.453 199 E N 0.213 120.421 120.200 0.014 0.000 2.474 199 E HA 0.036 4.377 4.350 -0.014 0.000 0.194 199 E C 0.209 176.843 176.600 0.056 0.000 1.041 199 E CA 0.152 56.580 56.400 0.047 0.000 0.874 199 E CB 0.003 29.735 29.700 0.052 0.000 0.914 199 E HN 0.579 nan 8.360 nan 0.000 0.498 200 Q N 0.837 120.630 119.800 -0.011 0.000 2.306 200 Q HA 0.237 4.569 4.340 -0.014 0.000 0.241 200 Q C -2.278 173.607 176.000 -0.192 0.000 0.948 200 Q CA -2.261 53.485 55.803 -0.096 0.000 0.886 200 Q CB 0.007 28.686 28.738 -0.098 0.000 1.227 200 Q HN -0.094 nan 8.270 nan 0.000 0.457 201 P HA -0.023 nan 4.420 nan 0.000 0.257 201 P C -1.912 175.241 177.300 -0.245 0.000 1.189 201 P CA -0.608 62.178 63.100 -0.523 0.000 0.780 201 P CB 0.114 31.299 31.700 -0.860 0.000 0.772 202 P HA -0.198 nan 4.420 nan 0.000 0.216 202 P C 1.393 178.646 177.300 -0.079 0.000 1.157 202 P CA 1.429 64.482 63.100 -0.078 0.000 0.880 202 P CB -0.139 31.539 31.700 -0.038 0.000 0.791 203 L N -1.347 119.822 121.223 -0.090 0.000 2.046 203 L HA -0.184 4.148 4.340 -0.014 0.000 0.208 203 L C 2.516 179.330 176.870 -0.093 0.000 1.077 203 L CA 1.593 56.387 54.840 -0.078 0.000 0.747 203 L CB -1.227 40.783 42.059 -0.080 0.000 0.896 203 L HN -0.041 nan 8.230 nan 0.000 0.432 204 A N 0.375 123.110 122.820 -0.142 0.000 1.865 204 A HA -0.193 4.119 4.320 -0.014 0.000 0.217 204 A C 2.245 179.774 177.584 -0.092 0.000 1.191 204 A CA 1.553 53.507 52.037 -0.137 0.000 0.623 204 A CB -0.794 18.082 19.000 -0.206 0.000 0.826 204 A HN 0.350 nan 8.150 nan 0.000 0.444 205 L N -1.161 120.005 121.223 -0.095 0.000 2.042 205 L HA -0.222 4.109 4.340 -0.014 0.000 0.210 205 L C 2.842 179.691 176.870 -0.035 0.000 1.076 205 L CA 1.962 56.765 54.840 -0.062 0.000 0.749 205 L CB -0.648 41.375 42.059 -0.060 0.000 0.893 205 L HN 0.507 nan 8.230 nan 0.000 0.432 206 R N 0.413 120.894 120.500 -0.031 0.000 2.080 206 R HA -0.200 4.131 4.340 -0.014 0.000 0.236 206 R C 2.271 178.576 176.300 0.007 0.000 1.137 206 R CA 1.629 57.723 56.100 -0.009 0.000 0.943 206 R CB -0.177 30.118 30.300 -0.008 0.000 0.846 206 R HN 0.170 nan 8.270 nan 0.000 0.431 207 L N 0.648 121.870 121.223 -0.001 0.000 2.217 207 L HA -0.038 4.293 4.340 -0.014 0.000 0.211 207 L C 2.123 179.015 176.870 0.037 0.000 1.107 207 L CA 1.259 56.111 54.840 0.021 0.000 0.783 207 L CB -0.273 41.780 42.059 -0.010 0.000 0.919 207 L HN 0.273 nan 8.230 nan 0.000 0.442 208 I N -0.768 119.808 120.570 0.010 0.000 2.353 208 I HA -0.277 3.884 4.170 -0.014 0.000 0.248 208 I C 2.522 178.645 176.117 0.011 0.000 1.119 208 I CA 0.959 62.266 61.300 0.011 0.000 1.417 208 I CB -0.200 37.794 38.000 -0.010 0.000 1.078 208 I HN 0.261 nan 8.210 nan 0.000 0.421 209 K N 1.350 121.753 120.400 0.005 0.000 2.057 209 K HA -0.221 4.090 4.320 -0.014 0.000 0.207 209 K C 1.935 178.534 176.600 -0.001 0.000 1.049 209 K CA 1.605 57.891 56.287 -0.002 0.000 0.931 209 K CB -0.020 32.480 32.500 -0.001 0.000 0.714 209 K HN 0.262 nan 8.250 nan 0.000 0.440 210 E N -0.073 120.147 120.200 0.034 0.000 2.058 210 E HA -0.212 4.129 4.350 -0.014 0.000 0.194 210 E C 1.961 178.563 176.600 0.003 0.000 0.997 210 E CA 1.231 57.661 56.400 0.050 0.000 0.801 210 E CB -0.144 29.677 29.700 0.201 0.000 0.746 210 E HN 0.477 nan 8.360 nan 0.000 0.450 211 A N 0.634 123.512 122.820 0.097 0.000 1.902 211 A HA -0.157 4.154 4.320 -0.014 0.000 0.217 211 A C 2.464 180.004 177.584 -0.073 0.000 1.181 211 A CA 1.268 53.341 52.037 0.061 0.000 0.623 211 A CB -0.665 18.392 19.000 0.095 0.000 0.818 211 A HN 0.141 nan 8.150 nan 0.000 0.443 212 V N 0.127 120.011 119.914 -0.051 0.000 2.407 212 V HA -0.324 3.788 4.120 -0.014 0.000 0.248 212 V C 2.622 178.656 176.094 -0.100 0.000 1.055 212 V CA 2.258 64.520 62.300 -0.063 0.000 1.049 212 V CB -0.929 30.870 31.823 -0.039 0.000 0.662 212 V HN 0.656 nan 8.190 nan 0.000 0.455 213 Q N -0.445 119.284 119.800 -0.119 0.000 2.124 213 Q HA -0.184 4.147 4.340 -0.014 0.000 0.202 213 Q C 2.318 178.184 176.000 -0.223 0.000 0.977 213 Q CA 1.072 56.793 55.803 -0.137 0.000 0.850 213 Q CB -0.178 28.486 28.738 -0.123 0.000 0.901 213 Q HN 0.491 nan 8.270 nan 0.000 0.429 214 K N 0.607 120.766 120.400 -0.402 0.000 2.103 214 K HA -0.016 4.295 4.320 -0.014 0.000 0.204 214 K C 1.983 178.353 176.600 -0.383 0.000 1.052 214 K CA 1.115 56.967 56.287 -0.725 0.000 0.945 214 K CB -0.447 31.260 32.500 -1.322 0.000 0.722 214 K HN 0.166 nan 8.250 nan 0.000 0.443 215 A N 1.223 123.909 122.820 -0.222 0.000 2.019 215 A HA -0.104 4.207 4.320 -0.014 0.000 0.219 215 A C 2.442 180.002 177.584 -0.041 0.000 1.164 215 A CA 1.357 53.340 52.037 -0.091 0.000 0.644 215 A CB -0.579 18.383 19.000 -0.064 0.000 0.805 215 A HN 0.059 nan 8.150 nan 0.000 0.449 216 V N 0.289 120.170 119.914 -0.054 0.000 2.427 216 V HA -0.183 3.929 4.120 -0.014 0.000 0.248 216 V C 1.868 177.964 176.094 0.003 0.000 1.051 216 V CA 2.238 64.521 62.300 -0.029 0.000 1.048 216 V CB -0.507 31.292 31.823 -0.040 0.000 0.666 216 V HN 0.563 nan 8.190 nan 0.000 0.456 217 D N -2.500 117.923 120.400 0.039 0.000 2.490 217 D HA 0.055 4.686 4.640 -0.014 0.000 0.244 217 D C 0.615 177.017 176.300 0.169 0.000 0.979 217 D CA 0.133 54.190 54.000 0.096 0.000 0.924 217 D CB -0.113 40.761 40.800 0.123 0.000 1.075 217 D HN 0.330 nan 8.370 nan 0.000 0.488 218 Y N 1.761 122.021 120.300 -0.066 0.000 2.578 218 Y HA 0.189 4.730 4.550 -0.014 0.000 0.339 218 Y C -1.613 174.273 175.900 -0.022 0.000 1.231 218 Y CA -1.855 56.214 58.100 -0.050 0.000 1.461 218 Y CB -0.564 37.856 38.460 -0.067 0.000 1.323 218 Y HN -0.146 nan 8.280 nan 0.000 0.590 219 P HA 0.026 nan 4.420 nan 0.000 0.274 219 P C 0.668 178.050 177.300 0.136 0.000 1.231 219 P CA -0.423 62.732 63.100 0.092 0.000 0.790 219 P CB 0.768 32.504 31.700 0.061 0.000 0.951 220 L N 3.175 124.465 121.223 0.112 0.000 2.010 220 L HA -0.265 4.066 4.340 -0.014 0.000 0.219 220 L C 2.047 179.015 176.870 0.164 0.000 1.077 220 L CA 2.127 57.037 54.840 0.116 0.000 0.773 220 L CB -1.441 40.673 42.059 0.092 0.000 0.892 220 L HN 0.394 nan 8.230 nan 0.000 0.436 221 Y N 0.397 120.722 120.300 0.041 0.000 2.128 221 Y HA -0.237 4.305 4.550 -0.014 0.000 0.284 221 Y C 2.496 178.439 175.900 0.071 0.000 1.154 221 Y CA 2.113 60.236 58.100 0.040 0.000 1.149 221 Y CB -0.208 38.266 38.460 0.024 0.000 0.976 221 Y HN 0.340 nan 8.280 nan 0.000 0.505 222 E N -0.531 119.717 120.200 0.080 0.000 2.106 222 E HA -0.099 4.242 4.350 -0.014 0.000 0.192 222 E C 2.496 179.226 176.600 0.216 0.000 0.984 222 E CA 1.015 57.452 56.400 0.062 0.000 0.806 222 E CB -0.964 28.783 29.700 0.079 0.000 0.750 222 E HN 0.585 nan 8.360 nan 0.000 0.458 223 G N 0.983 109.931 108.800 0.246 0.000 2.418 223 G HA2 -0.254 3.697 3.960 -0.014 0.000 0.217 223 G HA3 -0.254 3.697 3.960 -0.014 0.000 0.217 223 G C 1.684 176.622 174.900 0.063 0.000 1.158 223 G CA 0.883 46.063 45.100 0.134 0.000 0.771 223 G HN 0.172 nan 8.290 nan 0.000 0.545 224 M N 0.087 119.698 119.600 0.019 0.000 2.229 224 M HA -0.056 4.415 4.480 -0.014 0.000 0.264 224 M C 2.779 179.022 176.300 -0.095 0.000 1.063 224 M CA 0.938 56.217 55.300 -0.035 0.000 1.114 224 M CB -0.198 32.387 32.600 -0.025 0.000 1.387 224 M HN 0.182 nan 8.290 nan 0.000 0.420 225 Q N -0.412 119.309 119.800 -0.131 0.000 2.084 225 Q HA -0.166 4.166 4.340 -0.014 0.000 0.202 225 Q C 2.006 177.961 176.000 -0.075 0.000 0.978 225 Q CA 1.688 57.394 55.803 -0.161 0.000 0.844 225 Q CB -0.494 28.128 28.738 -0.193 0.000 0.898 225 Q HN 0.509 nan 8.270 nan 0.000 0.426 226 F N 1.925 121.815 119.950 -0.099 0.000 2.084 226 F HA -0.179 4.339 4.527 -0.015 0.000 0.296 226 F C 2.448 178.170 175.800 -0.129 0.000 1.111 226 F CA 1.770 59.714 58.000 -0.093 0.000 1.224 226 F CB -0.143 38.788 39.000 -0.115 0.000 0.991 226 F HN 0.122 nan 8.300 nan 0.000 0.471 227 E N 0.838 121.063 120.200 0.041 0.000 2.065 227 E HA -0.345 3.996 4.350 -0.014 0.000 0.201 227 E C 2.384 178.888 176.600 -0.160 0.000 1.016 227 E CA 2.189 58.570 56.400 -0.032 0.000 0.818 227 E CB -0.341 29.355 29.700 -0.008 0.000 0.749 227 E HN 0.590 nan 8.360 nan 0.000 0.453 228 R N -0.012 120.340 120.500 -0.247 0.000 2.148 228 R HA -0.074 4.258 4.340 -0.014 0.000 0.227 228 R C 2.056 177.932 176.300 -0.706 0.000 1.103 228 R CA 0.955 56.808 56.100 -0.411 0.000 0.983 228 R CB -0.160 29.861 30.300 -0.464 0.000 0.874 228 R HN -0.021 nan 8.270 nan 0.000 0.451 229 K N 0.993 121.043 120.400 -0.584 0.000 2.103 229 K HA -0.024 4.287 4.320 -0.014 0.000 0.204 229 K C 1.551 177.960 176.600 -0.319 0.000 1.052 229 K CA 1.047 57.027 56.287 -0.512 0.000 0.945 229 K CB -0.311 31.954 32.500 -0.391 0.000 0.722 229 K HN 0.214 nan 8.250 nan 0.000 0.443 230 N N 0.649 119.140 118.700 -0.348 0.000 2.244 230 N HA -0.116 4.616 4.740 -0.014 0.000 0.183 230 N C 1.554 177.054 175.510 -0.017 0.000 1.016 230 N CA 0.573 53.503 53.050 -0.200 0.000 0.866 230 N CB -0.331 38.028 38.487 -0.212 0.000 0.980 230 N HN 0.094 nan 8.380 nan 0.000 0.430 231 F N 0.840 120.710 119.950 -0.133 0.000 2.069 231 F HA -0.252 4.266 4.527 -0.015 0.000 0.298 231 F C 1.807 177.761 175.800 0.256 0.000 1.113 231 F CA 1.420 59.446 58.000 0.043 0.000 1.214 231 F CB -0.425 38.561 39.000 -0.023 0.000 0.978 231 F HN -0.004 nan 8.300 nan 0.000 0.474 232 Y N 0.685 121.095 120.300 0.184 0.000 2.081 232 Y HA -0.253 4.288 4.550 -0.014 0.000 0.280 232 Y C 2.570 178.509 175.900 0.065 0.000 1.163 232 Y CA 1.240 59.379 58.100 0.066 0.000 1.135 232 Y CB -1.540 36.939 38.460 0.032 0.000 0.970 232 Y HN 0.104 nan 8.280 nan 0.000 0.498 233 L N -0.627 120.710 121.223 0.189 0.000 2.081 233 L HA -0.273 4.058 4.340 -0.014 0.000 0.212 233 L C 2.385 179.288 176.870 0.056 0.000 1.080 233 L CA 1.151 56.044 54.840 0.089 0.000 0.754 233 L CB -0.773 41.296 42.059 0.016 0.000 0.893 233 L HN 0.233 nan 8.230 nan 0.000 0.433 234 L N -1.537 119.700 121.223 0.022 0.000 2.265 234 L HA -0.200 4.132 4.340 -0.014 0.000 0.215 234 L C 1.870 178.643 176.870 -0.162 0.000 1.117 234 L CA 0.914 55.694 54.840 -0.101 0.000 0.782 234 L CB -0.338 41.594 42.059 -0.212 0.000 0.914 234 L HN 0.178 nan 8.230 nan 0.000 0.441 235 F N -0.526 119.332 119.950 -0.153 0.000 2.804 235 F HA 0.054 4.572 4.527 -0.014 0.000 0.303 235 F C 1.991 177.753 175.800 -0.064 0.000 1.154 235 F CA 0.472 58.401 58.000 -0.119 0.000 1.401 235 F CB -0.393 38.531 39.000 -0.127 0.000 1.106 235 F HN -0.018 nan 8.300 nan 0.000 0.568 236 A N -0.954 121.906 122.820 0.065 0.000 2.267 236 A HA 0.168 4.479 4.320 -0.014 0.000 0.213 236 A C 1.254 178.838 177.584 0.000 0.000 1.192 236 A CA 0.304 52.364 52.037 0.038 0.000 0.851 236 A CB -0.437 18.584 19.000 0.036 0.000 0.881 236 A HN 0.200 nan 8.150 nan 0.000 0.494 237 S N -0.611 115.067 115.700 -0.036 0.000 2.646 237 S HA 0.350 4.811 4.470 -0.014 0.000 0.276 237 S C 0.390 174.965 174.600 -0.041 0.000 1.222 237 S CA -0.259 57.916 58.200 -0.041 0.000 1.014 237 S CB 1.142 64.304 63.200 -0.063 0.000 0.991 237 S HN 0.362 nan 8.310 nan 0.000 0.533 238 E N 0.653 120.846 120.200 -0.013 0.000 2.208 238 E HA -0.112 4.229 4.350 -0.014 0.000 0.193 238 E C 0.698 177.312 176.600 0.023 0.000 0.988 238 E CA 0.885 57.285 56.400 0.001 0.000 0.828 238 E CB -0.142 29.565 29.700 0.011 0.000 0.763 238 E HN 0.668 nan 8.360 nan 0.000 0.478 239 D N 0.745 121.175 120.400 0.050 0.000 2.178 239 D HA -0.175 4.456 4.640 -0.014 0.000 0.201 239 D C 1.902 178.266 176.300 0.107 0.000 0.980 239 D CA 0.824 54.929 54.000 0.175 0.000 0.842 239 D CB -0.088 40.780 40.800 0.114 0.000 0.948 239 D HN 0.102 nan 8.370 nan 0.000 0.472 240 Q N 1.098 120.845 119.800 -0.089 0.000 2.049 240 Q HA -0.139 4.192 4.340 -0.014 0.000 0.198 240 Q C 1.658 177.559 176.000 -0.165 0.000 0.971 240 Q CA 1.228 56.882 55.803 -0.248 0.000 0.833 240 Q CB 0.079 28.485 28.738 -0.554 0.000 0.896 240 Q HN 0.218 nan 8.270 nan 0.000 0.434 241 K N 0.433 120.770 120.400 -0.106 0.000 2.057 241 K HA -0.184 4.127 4.320 -0.014 0.000 0.207 241 K C 2.094 178.690 176.600 -0.006 0.000 1.049 241 K CA 1.491 57.752 56.287 -0.045 0.000 0.931 241 K CB -0.121 32.367 32.500 -0.021 0.000 0.714 241 K HN 0.118 nan 8.250 nan 0.000 0.440 242 E N 0.871 121.076 120.200 0.008 0.000 2.106 242 E HA -0.120 4.222 4.350 -0.014 0.000 0.192 242 E C 1.963 178.563 176.600 -0.000 0.000 0.984 242 E CA 1.687 58.077 56.400 -0.017 0.000 0.806 242 E CB -0.487 29.181 29.700 -0.054 0.000 0.750 242 E HN 0.291 nan 8.360 nan 0.000 0.458 243 G N 0.324 109.208 108.800 0.140 0.000 2.404 243 G HA2 -0.233 3.719 3.960 -0.014 0.000 0.215 243 G HA3 -0.233 3.719 3.960 -0.014 0.000 0.215 243 G C 1.659 176.647 174.900 0.147 0.000 1.174 243 G CA 1.093 46.336 45.100 0.238 0.000 0.780 243 G HN 0.276 nan 8.290 nan 0.000 0.537 244 M N 0.667 120.320 119.600 0.089 0.000 2.200 244 M HA 0.115 4.586 4.480 -0.014 0.000 0.265 244 M C 3.033 179.434 176.300 0.169 0.000 1.066 244 M CA 1.117 56.498 55.300 0.134 0.000 1.127 244 M CB -0.137 32.507 32.600 0.074 0.000 1.379 244 M HN 0.307 nan 8.290 nan 0.000 0.420 245 A N 0.697 123.571 122.820 0.091 0.000 1.877 245 A HA -0.052 4.259 4.320 -0.014 0.000 0.216 245 A C 2.394 180.010 177.584 0.053 0.000 1.186 245 A CA 1.929 54.002 52.037 0.061 0.000 0.620 245 A CB -0.973 18.042 19.000 0.024 0.000 0.822 245 A HN 0.471 nan 8.150 nan 0.000 0.443 246 A N -1.181 121.667 122.820 0.046 0.000 1.940 246 A HA -0.092 4.220 4.320 -0.014 0.000 0.219 246 A C 2.045 179.675 177.584 0.077 0.000 1.176 246 A CA 1.717 53.768 52.037 0.024 0.000 0.631 246 A CB -0.747 18.237 19.000 -0.027 0.000 0.814 246 A HN 0.741 nan 8.150 nan 0.000 0.446 247 F N 0.480 120.430 119.950 -0.000 0.000 2.171 247 F HA -0.105 4.413 4.527 -0.014 0.000 0.300 247 F C 1.778 177.585 175.800 0.013 0.000 1.090 247 F CA 1.632 59.641 58.000 0.015 0.000 1.293 247 F CB -0.208 38.812 39.000 0.033 0.000 1.013 247 F HN 0.142 nan 8.300 nan 0.000 0.486 248 L N -0.345 120.833 121.223 -0.074 0.000 2.162 248 L HA -0.069 4.263 4.340 -0.014 0.000 0.205 248 L C 2.100 178.887 176.870 -0.138 0.000 1.086 248 L CA 1.121 55.862 54.840 -0.165 0.000 0.778 248 L CB -0.670 41.385 42.059 -0.007 0.000 0.928 248 L HN 0.035 nan 8.230 nan 0.000 0.446 249 E N 0.143 120.300 120.200 -0.072 0.000 2.478 249 E HA -0.144 4.197 4.350 -0.014 0.000 0.198 249 E C 0.085 176.640 176.600 -0.075 0.000 1.046 249 E CA -0.006 56.357 56.400 -0.061 0.000 0.870 249 E CB 0.207 29.886 29.700 -0.035 0.000 0.818 249 E HN 0.072 nan 8.360 nan 0.000 0.527 250 K N 0.604 120.940 120.400 -0.107 0.000 3.181 250 K HA -0.194 4.117 4.320 -0.014 0.000 0.269 250 K C -0.843 175.726 176.600 -0.052 0.000 1.097 250 K CA 0.577 56.806 56.287 -0.097 0.000 0.783 250 K CB -1.118 31.327 32.500 -0.093 0.000 1.267 250 K HN 0.319 nan 8.250 nan 0.000 0.484 251 R N -0.962 119.516 120.500 -0.037 0.000 2.888 251 R HA 0.478 4.810 4.340 -0.014 0.000 0.264 251 R C -0.834 175.447 176.300 -0.031 0.000 1.045 251 R CA -1.329 54.750 56.100 -0.034 0.000 0.962 251 R CB 1.088 31.363 30.300 -0.043 0.000 1.210 251 R HN 0.040 nan 8.270 nan 0.000 0.479 252 K N 2.503 122.876 120.400 -0.046 0.000 2.312 252 K HA 0.245 4.556 4.320 -0.014 0.000 0.287 252 K C -1.946 174.570 176.600 -0.140 0.000 1.062 252 K CA -1.716 54.533 56.287 -0.063 0.000 0.934 252 K CB 0.795 33.264 32.500 -0.051 0.000 1.027 252 K HN 0.430 nan 8.250 nan 0.000 0.478 253 P HA 0.082 nan 4.420 nan 0.000 0.275 253 P C -1.117 175.807 177.300 -0.627 0.000 1.228 253 P CA -0.238 62.570 63.100 -0.488 0.000 0.786 253 P CB 0.806 32.078 31.700 -0.714 0.000 0.927 254 R N 2.971 123.136 120.500 -0.559 0.000 2.310 254 R HA 0.337 4.668 4.340 -0.014 0.000 0.316 254 R C -0.802 175.277 176.300 -0.367 0.000 1.004 254 R CA -0.679 55.196 56.100 -0.374 0.000 0.900 254 R CB 0.053 30.245 30.300 -0.180 0.000 1.152 254 R HN 0.331 nan 8.270 nan 0.000 0.513 255 F N 2.452 122.391 119.950 -0.018 0.000 2.396 255 F HA 0.152 4.670 4.527 -0.015 0.000 0.343 255 F C 1.591 177.379 175.800 -0.020 0.000 1.104 255 F CA -0.349 57.637 58.000 -0.024 0.000 1.161 255 F CB 1.469 40.452 39.000 -0.028 0.000 1.146 255 F HN 0.450 nan 8.300 nan 0.000 0.522 256 Q N 1.099 121.001 119.800 0.171 0.000 2.189 256 Q HA 0.356 4.687 4.340 -0.014 0.000 0.223 256 Q C 0.975 177.014 176.000 0.066 0.000 0.828 256 Q CA 0.266 56.120 55.803 0.087 0.000 0.967 256 Q CB 1.071 29.838 28.738 0.048 0.000 1.139 256 Q HN 0.923 nan 8.270 nan 0.000 0.497 257 G N 1.196 110.038 108.800 0.070 0.000 2.160 257 G HA2 -0.208 3.743 3.960 -0.014 0.000 0.244 257 G HA3 -0.208 3.743 3.960 -0.014 0.000 0.244 257 G C -0.252 174.656 174.900 0.014 0.000 1.022 257 G CA 0.444 45.559 45.100 0.024 0.000 0.741 257 G HN 0.171 nan 8.290 nan 0.000 0.508 258 K N 0.000 120.414 120.400 0.023 0.000 2.780 258 K HA 0.000 4.311 4.320 -0.014 0.000 0.191 258 K CA 0.000 56.294 56.287 0.012 0.000 0.838 258 K CB 0.000 32.509 32.500 0.016 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543