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 3pyq_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.162 176.300 -0.229 0.000 2.045 5 D CA 0.000 53.881 54.000 -0.199 0.000 0.868 5 D CB 0.000 40.688 40.800 -0.186 0.000 0.688 6 F N 1.529 121.482 119.950 0.005 0.000 2.408 6 F HA 0.396 4.922 4.527 -0.000 0.000 0.303 6 F C 1.477 177.279 175.800 0.004 0.000 1.268 6 F CA -0.455 57.547 58.000 0.002 0.000 1.218 6 F CB 0.310 39.310 39.000 -0.000 0.000 1.283 6 F HN -0.195 nan 8.300 nan 0.000 0.545 7 E N 0.922 121.250 120.200 0.214 0.000 2.383 7 E HA 0.107 4.457 4.350 -0.000 0.000 0.264 7 E C -0.856 175.804 176.600 0.101 0.000 1.050 7 E CA -0.101 56.367 56.400 0.114 0.000 0.896 7 E CB 0.589 30.339 29.700 0.083 0.000 0.982 7 E HN 0.481 nan 8.360 nan 0.000 0.424 8 E N 3.591 123.833 120.200 0.069 0.000 2.292 8 E HA 0.373 4.723 4.350 -0.000 0.000 0.272 8 E C -1.567 175.058 176.600 0.043 0.000 0.881 8 E CA -0.741 55.694 56.400 0.058 0.000 0.754 8 E CB 1.297 31.037 29.700 0.065 0.000 1.201 8 E HN 0.486 nan 8.360 nan 0.000 0.425 9 K N 5.151 125.574 120.400 0.037 0.000 2.587 9 K HA 0.164 4.484 4.320 -0.000 0.000 0.256 9 K C -0.217 176.403 176.600 0.033 0.000 0.974 9 K CA -0.709 55.597 56.287 0.032 0.000 0.855 9 K CB 0.959 33.474 32.500 0.025 0.000 1.292 9 K HN 0.559 nan 8.250 nan 0.000 0.444 10 M N 4.525 124.149 119.600 0.039 0.000 2.228 10 M HA 0.197 4.676 4.480 -0.000 0.000 0.326 10 M C -0.076 176.248 176.300 0.041 0.000 1.122 10 M CA 0.093 55.422 55.300 0.049 0.000 1.161 10 M CB -0.003 32.632 32.600 0.058 0.000 1.437 10 M HN 0.673 nan 8.290 nan 0.000 0.465 11 I N 1.023 121.621 120.570 0.046 0.000 2.685 11 I HA 0.211 4.381 4.170 -0.000 0.000 0.251 11 I C 0.704 176.845 176.117 0.040 0.000 1.102 11 I CA 0.862 62.182 61.300 0.034 0.000 1.442 11 I CB -0.418 37.596 38.000 0.022 0.000 1.194 11 I HN 0.742 nan 8.210 nan 0.000 0.448 12 L N -0.578 120.681 121.223 0.060 0.000 2.775 12 L HA 0.592 4.932 4.340 -0.000 0.000 0.263 12 L C -1.675 175.259 176.870 0.106 0.000 1.017 12 L CA -0.886 53.995 54.840 0.068 0.000 0.891 12 L CB 1.862 43.951 42.059 0.050 0.000 1.482 12 L HN -0.082 nan 8.230 nan 0.000 0.410 13 I N 1.880 122.517 120.570 0.111 0.000 2.497 13 I HA 0.550 4.720 4.170 -0.000 0.000 0.284 13 I C 0.210 176.425 176.117 0.164 0.000 1.060 13 I CA -0.212 61.180 61.300 0.153 0.000 1.071 13 I CB 1.780 39.858 38.000 0.131 0.000 1.216 13 I HN 0.820 nan 8.210 nan 0.000 0.442 14 R N 4.821 125.435 120.500 0.189 0.000 2.705 14 R HA 0.770 5.110 4.340 -0.000 0.000 0.246 14 R C -0.163 176.245 176.300 0.179 0.000 1.142 14 R CA -0.990 55.205 56.100 0.160 0.000 1.114 14 R CB 1.267 31.644 30.300 0.128 0.000 1.256 14 R HN 0.533 nan 8.270 nan 0.000 0.536 15 R N 1.247 121.800 120.500 0.089 0.000 2.644 15 R HA 0.107 4.447 4.340 -0.000 0.000 0.271 15 R C -0.704 175.592 176.300 -0.007 0.000 1.687 15 R CA -0.200 55.857 56.100 -0.072 0.000 1.655 15 R CB 0.859 31.092 30.300 -0.112 0.000 1.285 15 R HN 0.900 nan 8.270 nan 0.000 0.643 16 T N -0.174 114.376 114.554 -0.007 0.000 2.734 16 T HA 0.517 4.866 4.350 -0.000 0.000 0.314 16 T C 0.139 174.817 174.700 -0.037 0.000 1.057 16 T CA 0.216 62.316 62.100 0.000 0.000 1.047 16 T CB 1.198 70.068 68.868 0.004 0.000 0.991 16 T HN 0.527 nan 8.240 nan 0.000 0.540 17 A N 1.866 124.608 122.820 -0.130 0.000 2.593 17 A HA 0.801 5.121 4.320 -0.000 0.000 0.290 17 A C -0.890 176.535 177.584 -0.266 0.000 1.126 17 A CA -1.196 50.625 52.037 -0.360 0.000 0.695 17 A CB 1.472 20.036 19.000 -0.726 0.000 1.290 17 A HN 0.920 nan 8.150 nan 0.000 0.414 18 R N 0.465 120.779 120.500 -0.310 0.000 2.686 18 R HA 0.623 4.963 4.340 -0.000 0.000 0.286 18 R C -0.904 175.278 176.300 -0.196 0.000 0.969 18 R CA -0.879 55.105 56.100 -0.192 0.000 0.898 18 R CB 1.754 31.972 30.300 -0.136 0.000 1.183 18 R HN 0.627 nan 8.270 nan 0.000 0.456 19 M N 2.030 121.550 119.600 -0.134 0.000 2.288 19 M HA 0.322 4.802 4.480 -0.000 0.000 0.334 19 M C -0.196 176.055 176.300 -0.081 0.000 1.150 19 M CA 0.168 55.403 55.300 -0.108 0.000 1.118 19 M CB 1.263 33.814 32.600 -0.080 0.000 1.501 19 M HN 0.520 nan 8.290 nan 0.000 0.462 20 Q N 1.164 120.923 119.800 -0.068 0.000 2.646 20 Q HA 0.353 4.693 4.340 -0.000 0.000 0.260 20 Q C -1.687 174.291 176.000 -0.037 0.000 0.975 20 Q CA -0.378 55.396 55.803 -0.048 0.000 0.936 20 Q CB 1.572 30.281 28.738 -0.048 0.000 1.591 20 Q HN 0.894 nan 8.270 nan 0.000 0.412 21 A N 1.283 124.087 122.820 -0.026 0.000 2.615 21 A HA 0.324 4.644 4.320 -0.000 0.000 0.240 21 A C 1.358 178.933 177.584 -0.016 0.000 1.003 21 A CA 2.183 54.209 52.037 -0.019 0.000 0.778 21 A CB -0.850 18.142 19.000 -0.014 0.000 0.907 21 A HN 1.860 nan 8.150 nan 0.000 0.507 22 G N 1.486 110.278 108.800 -0.013 0.000 2.454 22 G HA2 0.171 4.131 3.960 -0.000 0.000 0.225 22 G HA3 0.171 4.131 3.960 -0.000 0.000 0.225 22 G C 1.281 176.177 174.900 -0.008 0.000 1.138 22 G CA 0.882 45.978 45.100 -0.007 0.000 0.667 22 G HN 2.748 nan 8.290 nan 0.000 0.512 23 G N -0.858 107.931 108.800 -0.019 0.000 2.561 23 G HA2 0.741 4.701 3.960 -0.000 0.000 0.310 23 G HA3 0.741 4.701 3.960 -0.000 0.000 0.310 23 G C -1.176 173.685 174.900 -0.065 0.000 1.292 23 G CA 0.085 45.171 45.100 -0.024 0.000 0.811 23 G HN 1.195 nan 8.290 nan 0.000 0.482 24 R N 0.171 120.611 120.500 -0.099 0.000 2.451 24 R HA 0.751 5.091 4.340 -0.000 0.000 0.307 24 R C -0.863 175.224 176.300 -0.354 0.000 0.965 24 R CA -0.940 55.014 56.100 -0.242 0.000 0.865 24 R CB 1.970 32.079 30.300 -0.319 0.000 1.174 24 R HN 0.272 nan 8.270 nan 0.000 0.455 25 R N 2.172 122.497 120.500 -0.291 0.000 2.500 25 R HA 0.458 4.798 4.340 -0.000 0.000 0.277 25 R C -0.772 175.298 176.300 -0.383 0.000 1.026 25 R CA -0.121 55.865 56.100 -0.191 0.000 1.058 25 R CB 0.515 30.786 30.300 -0.049 0.000 1.078 25 R HN 0.450 nan 8.270 nan 0.000 0.509 26 F N 0.122 120.016 119.950 -0.093 0.000 2.557 26 F HA 0.624 5.151 4.527 -0.000 0.000 0.336 26 F C 0.412 176.085 175.800 -0.211 0.000 1.058 26 F CA -0.770 57.097 58.000 -0.221 0.000 0.988 26 F CB 1.466 40.222 39.000 -0.407 0.000 1.275 26 F HN 0.024 nan 8.300 nan 0.000 0.488 27 R N 1.230 121.661 120.500 -0.115 0.000 2.549 27 R HA 0.318 4.658 4.340 -0.000 0.000 0.291 27 R C -1.910 174.327 176.300 -0.105 0.000 1.164 27 R CA -0.545 55.529 56.100 -0.044 0.000 0.973 27 R CB 1.224 31.523 30.300 -0.001 0.000 1.210 27 R HN 0.400 nan 8.270 nan 0.000 0.422 28 F N 0.694 120.696 119.950 0.086 0.000 2.389 28 F HA 0.530 5.057 4.527 -0.000 0.000 0.337 28 F C 1.418 177.246 175.800 0.047 0.000 1.112 28 F CA -0.130 57.914 58.000 0.073 0.000 1.192 28 F CB 1.114 40.145 39.000 0.051 0.000 1.185 28 F HN 0.435 nan 8.300 nan 0.000 0.552 29 G N 0.045 108.996 108.800 0.252 0.000 2.519 29 G HA2 0.744 4.704 3.960 -0.000 0.000 0.307 29 G HA3 0.744 4.704 3.960 -0.000 0.000 0.307 29 G C -1.928 173.140 174.900 0.280 0.000 1.266 29 G CA -0.979 44.235 45.100 0.190 0.000 0.970 29 G HN 0.903 nan 8.290 nan 0.000 0.481 30 A N 1.450 124.430 122.820 0.267 0.000 2.437 30 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 30 A C -1.066 176.746 177.584 0.380 0.000 1.038 30 A CA -0.479 51.721 52.037 0.271 0.000 0.708 30 A CB 1.361 20.454 19.000 0.155 0.000 1.251 30 A HN 0.859 nan 8.150 nan 0.000 0.409 31 L N 3.205 124.623 121.223 0.326 0.000 2.312 31 L HA 0.780 5.120 4.340 -0.000 0.000 0.281 31 L C -1.001 175.955 176.870 0.144 0.000 1.070 31 L CA -0.478 54.515 54.840 0.255 0.000 0.805 31 L CB 1.379 43.494 42.059 0.093 0.000 1.174 31 L HN 0.525 nan 8.230 nan 0.000 0.434 32 V N 4.445 124.430 119.914 0.118 0.000 3.049 32 V HA 0.558 4.677 4.120 -0.000 0.000 0.309 32 V C -0.751 175.365 176.094 0.037 0.000 1.148 32 V CA -0.662 61.682 62.300 0.074 0.000 0.990 32 V CB 2.391 34.266 31.823 0.086 0.000 1.039 32 V HN 0.464 nan 8.190 nan 0.000 0.430 33 V N 2.688 122.614 119.914 0.020 0.000 2.789 33 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 33 V C -0.695 175.397 176.094 -0.003 0.000 1.073 33 V CA -0.644 61.651 62.300 -0.008 0.000 0.921 33 V CB 2.184 33.995 31.823 -0.020 0.000 1.009 33 V HN 0.612 nan 8.190 nan 0.000 0.426 34 V N 1.680 121.577 119.914 -0.029 0.000 2.823 34 V HA 1.035 5.155 4.120 -0.000 0.000 0.312 34 V C 0.302 176.352 176.094 -0.074 0.000 1.072 34 V CA -0.072 62.214 62.300 -0.024 0.000 0.937 34 V CB 2.009 33.817 31.823 -0.024 0.000 1.013 34 V HN 1.185 nan 8.190 nan 0.000 0.430 35 G N 1.442 110.228 108.800 -0.025 0.000 2.655 35 G HA2 0.423 4.383 3.960 -0.000 0.000 0.296 35 G HA3 0.423 4.383 3.960 -0.000 0.000 0.296 35 G C -0.355 174.613 174.900 0.113 0.000 1.485 35 G CA 0.031 45.103 45.100 -0.046 0.000 0.869 35 G HN 0.666 nan 8.290 nan 0.000 0.540 36 D N 0.251 120.756 120.400 0.175 0.000 2.355 36 D HA -0.028 4.612 4.640 -0.000 0.000 0.218 36 D C 0.994 177.375 176.300 0.135 0.000 1.004 36 D CA -0.213 53.972 54.000 0.308 0.000 0.880 36 D CB 0.102 41.172 40.800 0.450 0.000 0.911 36 D HN 0.633 nan 8.370 nan 0.000 0.528 37 R N -0.427 120.118 120.500 0.075 0.000 3.527 37 R HA -0.182 4.158 4.340 -0.000 0.000 0.288 37 R C -0.432 175.891 176.300 0.037 0.000 1.146 37 R CA 0.774 56.899 56.100 0.042 0.000 0.778 37 R CB -2.506 27.818 30.300 0.041 0.000 1.289 37 R HN 0.503 nan 8.270 nan 0.000 0.454 38 Q N -1.221 118.601 119.800 0.037 0.000 3.775 38 Q HA 0.255 4.595 4.340 -0.000 0.000 0.163 38 Q C 0.529 176.540 176.000 0.019 0.000 0.819 38 Q CA 0.618 56.438 55.803 0.029 0.000 0.893 38 Q CB 0.498 29.261 28.738 0.041 0.000 1.515 38 Q HN 0.399 nan 8.270 nan 0.000 0.482 39 G N 2.310 111.107 108.800 -0.004 0.000 2.609 39 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.235 39 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.235 39 G C 0.021 174.890 174.900 -0.053 0.000 1.177 39 G CA 0.312 45.401 45.100 -0.019 0.000 0.707 39 G HN 0.439 nan 8.290 nan 0.000 0.513 40 R N 0.945 121.407 120.500 -0.064 0.000 2.242 40 R HA 0.534 4.874 4.340 -0.000 0.000 0.334 40 R C 0.207 176.352 176.300 -0.259 0.000 1.071 40 R CA 0.620 56.610 56.100 -0.182 0.000 0.922 40 R CB 0.583 30.758 30.300 -0.209 0.000 1.023 40 R HN 1.147 nan 8.270 nan 0.000 0.458 41 V N -1.093 118.676 119.914 -0.241 0.000 3.048 41 V HA 0.964 5.084 4.120 -0.000 0.000 0.303 41 V C -0.165 175.808 176.094 -0.200 0.000 1.214 41 V CA -1.054 61.120 62.300 -0.211 0.000 0.984 41 V CB 2.388 34.136 31.823 -0.126 0.000 1.054 41 V HN 0.713 nan 8.190 nan 0.000 0.430 42 G N 1.654 110.346 108.800 -0.180 0.000 2.733 42 G HA2 0.704 4.663 3.960 -0.000 0.000 0.297 42 G HA3 0.704 4.663 3.960 -0.000 0.000 0.297 42 G C -2.033 172.797 174.900 -0.117 0.000 1.422 42 G CA -0.720 44.288 45.100 -0.154 0.000 0.942 42 G HN 1.307 nan 8.290 nan 0.000 0.510 43 L N 0.858 122.006 121.223 -0.124 0.000 2.341 43 L HA 0.985 5.325 4.340 -0.000 0.000 0.267 43 L C 0.087 176.902 176.870 -0.091 0.000 1.009 43 L CA -0.580 54.192 54.840 -0.113 0.000 0.819 43 L CB 2.293 44.249 42.059 -0.172 0.000 1.323 43 L HN 0.897 nan 8.230 nan 0.000 0.425 44 G N 2.316 111.101 108.800 -0.025 0.000 2.746 44 G HA2 0.504 4.464 3.960 -0.000 0.000 0.297 44 G HA3 0.504 4.464 3.960 -0.000 0.000 0.297 44 G C -2.376 172.607 174.900 0.139 0.000 1.426 44 G CA -0.354 44.774 45.100 0.046 0.000 0.989 44 G HN 0.409 nan 8.290 nan 0.000 0.520 45 F N 2.174 122.069 119.950 -0.093 0.000 2.499 45 F HA 0.770 5.297 4.527 -0.000 0.000 0.333 45 F C 0.077 175.771 175.800 -0.178 0.000 1.138 45 F CA -1.344 56.614 58.000 -0.068 0.000 0.945 45 F CB 2.034 41.037 39.000 0.005 0.000 1.181 45 F HN 0.666 nan 8.300 nan 0.000 0.435 46 G N 4.990 113.527 108.800 -0.439 0.000 2.609 46 G HA2 0.569 4.529 3.960 -0.000 0.000 0.308 46 G HA3 0.569 4.529 3.960 -0.000 0.000 0.308 46 G C -1.623 173.016 174.900 -0.434 0.000 1.369 46 G CA -0.833 44.013 45.100 -0.423 0.000 0.958 46 G HN 0.445 nan 8.290 nan 0.000 0.499 47 K N 0.491 120.649 120.400 -0.403 0.000 2.182 47 K HA 0.849 5.169 4.320 -0.000 0.000 0.262 47 K C -0.151 176.418 176.600 -0.052 0.000 0.957 47 K CA -0.280 55.866 56.287 -0.236 0.000 0.842 47 K CB 2.232 34.577 32.500 -0.259 0.000 1.099 47 K HN 0.846 nan 8.250 nan 0.000 0.438 48 A N 2.986 125.827 122.820 0.034 0.000 2.594 48 A HA 0.464 4.784 4.320 -0.000 0.000 0.296 48 A C -2.518 175.164 177.584 0.164 0.000 1.056 48 A CA -1.242 50.844 52.037 0.082 0.000 0.693 48 A CB 1.012 20.056 19.000 0.075 0.000 1.278 48 A HN 0.463 nan 8.150 nan 0.000 0.408 49 P HA 0.032 nan 4.420 nan 0.000 0.240 49 P C -0.023 177.459 177.300 0.302 0.000 1.186 49 P CA 1.567 64.799 63.100 0.219 0.000 0.755 49 P CB 0.261 32.043 31.700 0.136 0.000 0.870 50 E N -2.703 117.625 120.200 0.213 0.000 2.412 50 E HA 0.210 4.560 4.350 -0.000 0.000 0.279 50 E C 0.655 177.150 176.600 -0.174 0.000 0.984 50 E CA -0.628 55.763 56.400 -0.016 0.000 0.788 50 E CB 0.698 30.380 29.700 -0.031 0.000 1.277 50 E HN -0.379 nan 8.360 nan 0.000 0.455 51 V N 2.612 122.247 119.914 -0.466 0.000 2.216 51 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 51 V C -1.284 174.726 176.094 -0.140 0.000 1.044 51 V CA 2.058 64.133 62.300 -0.374 0.000 0.995 51 V CB -1.336 30.219 31.823 -0.445 0.000 0.633 51 V HN 0.659 nan 8.190 nan 0.000 0.446 52 P HA -0.072 nan 4.420 nan 0.000 0.218 52 P C 1.905 179.192 177.300 -0.021 0.000 1.149 52 P CA 1.265 64.333 63.100 -0.053 0.000 0.817 52 P CB -0.085 31.584 31.700 -0.052 0.000 0.785 53 L N -0.813 120.396 121.223 -0.023 0.000 2.046 53 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 53 L C 2.505 179.396 176.870 0.035 0.000 1.077 53 L CA 1.717 56.562 54.840 0.008 0.000 0.747 53 L CB -1.447 40.620 42.059 0.012 0.000 0.896 53 L HN -0.043 nan 8.230 nan 0.000 0.432 54 A N -0.054 122.787 122.820 0.036 0.000 1.933 54 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 54 A C 2.337 179.961 177.584 0.067 0.000 1.175 54 A CA 1.721 53.793 52.037 0.058 0.000 0.628 54 A CB -0.739 18.307 19.000 0.077 0.000 0.814 54 A HN 0.221 nan 8.150 nan 0.000 0.444 55 V N -0.314 119.632 119.914 0.054 0.000 2.307 55 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 55 V C 2.696 178.837 176.094 0.079 0.000 1.045 55 V CA 1.989 64.328 62.300 0.065 0.000 1.024 55 V CB -0.839 31.009 31.823 0.042 0.000 0.651 55 V HN 0.579 nan 8.190 nan 0.000 0.449 56 Q N 0.406 120.243 119.800 0.062 0.000 2.112 56 Q HA -0.256 4.083 4.340 -0.000 0.000 0.206 56 Q C 2.356 178.417 176.000 0.100 0.000 0.987 56 Q CA 1.936 57.777 55.803 0.063 0.000 0.858 56 Q CB -0.181 28.578 28.738 0.035 0.000 0.905 56 Q HN 0.639 nan 8.270 nan 0.000 0.420 57 K N -0.344 120.133 120.400 0.130 0.000 2.026 57 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 57 K C 2.096 178.912 176.600 0.359 0.000 1.048 57 K CA 1.151 57.573 56.287 0.226 0.000 0.929 57 K CB -0.240 32.427 32.500 0.278 0.000 0.713 57 K HN 0.166 nan 8.250 nan 0.000 0.439 58 A N 1.446 124.431 122.820 0.276 0.000 1.948 58 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 58 A C 2.389 180.101 177.584 0.214 0.000 1.177 58 A CA 2.080 54.271 52.037 0.257 0.000 0.636 58 A CB -1.304 17.788 19.000 0.153 0.000 0.815 58 A HN 0.465 nan 8.150 nan 0.000 0.449 59 G N -1.412 107.486 108.800 0.163 0.000 2.459 59 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 59 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 59 G C 1.569 176.550 174.900 0.136 0.000 1.183 59 G CA 1.385 46.562 45.100 0.128 0.000 0.776 59 G HN 0.605 nan 8.290 nan 0.000 0.552 60 Y N 0.653 120.945 120.300 -0.013 0.000 2.181 60 Y HA -0.092 4.458 4.550 -0.000 0.000 0.288 60 Y C 2.568 178.399 175.900 -0.115 0.000 1.146 60 Y CA 1.095 59.130 58.100 -0.108 0.000 1.164 60 Y CB -0.435 37.887 38.460 -0.230 0.000 0.982 60 Y HN 0.293 nan 8.280 nan 0.000 0.515 61 Y N -0.396 119.817 120.300 -0.146 0.000 2.242 61 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 61 Y C 2.675 178.466 175.900 -0.182 0.000 1.137 61 Y CA 1.316 59.280 58.100 -0.227 0.000 1.181 61 Y CB -1.001 37.409 38.460 -0.083 0.000 0.989 61 Y HN 0.204 nan 8.280 nan 0.000 0.527 62 A N 0.478 123.331 122.820 0.054 0.000 1.873 62 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 62 A C 2.215 179.766 177.584 -0.055 0.000 1.186 62 A CA 1.571 53.608 52.037 0.001 0.000 0.616 62 A CB -0.497 18.522 19.000 0.031 0.000 0.823 62 A HN 0.408 nan 8.150 nan 0.000 0.442 63 R N -0.906 119.568 120.500 -0.044 0.000 2.148 63 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 63 R C 2.316 178.554 176.300 -0.103 0.000 1.088 63 R CA 1.201 57.282 56.100 -0.033 0.000 0.985 63 R CB -0.270 30.068 30.300 0.064 0.000 0.880 63 R HN 0.510 nan 8.270 nan 0.000 0.451 64 R N 2.033 122.396 120.500 -0.228 0.000 2.126 64 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 64 R C 0.638 176.848 176.300 -0.151 0.000 1.128 64 R CA 1.607 57.547 56.100 -0.268 0.000 0.895 64 R CB -1.018 29.007 30.300 -0.459 0.000 0.817 64 R HN 0.044 nan 8.270 nan 0.000 0.435 65 N N 0.189 118.812 118.700 -0.129 0.000 2.344 65 N HA 0.095 4.835 4.740 -0.000 0.000 0.236 65 N C -0.437 174.998 175.510 -0.125 0.000 1.279 65 N CA 0.717 53.702 53.050 -0.109 0.000 0.882 65 N CB 0.371 38.794 38.487 -0.106 0.000 1.110 65 N HN 0.419 nan 8.380 nan 0.000 0.436 66 M N 1.571 121.096 119.600 -0.125 0.000 2.958 66 M HA 0.272 4.752 4.480 -0.000 0.000 0.265 66 M C -2.204 174.024 176.300 -0.121 0.000 0.976 66 M CA -0.659 54.552 55.300 -0.148 0.000 0.792 66 M CB 0.461 32.954 32.600 -0.178 0.000 1.668 66 M HN 0.338 nan 8.290 nan 0.000 0.559 67 V N 3.165 123.004 119.914 -0.126 0.000 2.891 67 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 67 V C -1.096 174.947 176.094 -0.086 0.000 1.171 67 V CA -0.402 61.843 62.300 -0.093 0.000 0.943 67 V CB 2.259 34.029 31.823 -0.087 0.000 1.037 67 V HN 0.921 nan 8.190 nan 0.000 0.427 68 E N 5.299 125.463 120.200 -0.059 0.000 2.360 68 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 68 E C -1.141 175.438 176.600 -0.036 0.000 1.022 68 E CA -0.457 55.917 56.400 -0.043 0.000 0.887 68 E CB 1.633 31.319 29.700 -0.024 0.000 0.990 68 E HN 0.429 nan 8.360 nan 0.000 0.426 69 V N 5.081 124.976 119.914 -0.031 0.000 2.325 69 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 69 V C -2.230 173.859 176.094 -0.008 0.000 1.016 69 V CA -1.965 60.320 62.300 -0.024 0.000 0.818 69 V CB 1.262 33.064 31.823 -0.035 0.000 1.019 69 V HN 0.720 nan 8.190 nan 0.000 0.434 70 P HA 0.156 nan 4.420 nan 0.000 0.263 70 P C 0.115 177.426 177.300 0.017 0.000 1.276 70 P CA 0.436 63.547 63.100 0.018 0.000 0.986 70 P CB 0.253 31.977 31.700 0.039 0.000 1.105 71 L N 2.378 123.608 121.223 0.011 0.000 2.598 71 L HA 0.342 4.682 4.340 -0.000 0.000 0.202 71 L C 0.862 177.741 176.870 0.016 0.000 1.190 71 L CA -0.124 54.722 54.840 0.010 0.000 0.869 71 L CB 0.198 42.261 42.059 0.007 0.000 1.529 71 L HN 0.180 nan 8.230 nan 0.000 0.520 72 Q N 0.566 120.373 119.800 0.013 0.000 4.160 72 Q HA 0.107 4.447 4.340 -0.000 0.000 0.159 72 Q C -0.391 175.616 176.000 0.011 0.000 0.806 72 Q CA 0.051 55.863 55.803 0.015 0.000 0.820 72 Q CB -0.314 28.436 28.738 0.021 0.000 1.555 72 Q HN 0.589 nan 8.270 nan 0.000 0.430 73 N N 0.812 119.518 118.700 0.010 0.000 2.741 73 N HA -0.288 4.452 4.740 -0.000 0.000 0.250 73 N C 0.632 176.146 175.510 0.007 0.000 1.115 73 N CA 1.086 54.141 53.050 0.008 0.000 0.724 73 N CB -0.833 37.659 38.487 0.008 0.000 1.090 73 N HN 1.096 nan 8.380 nan 0.000 0.558 74 G N -2.003 106.801 108.800 0.006 0.000 2.218 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 74 G C 0.076 174.976 174.900 0.001 0.000 0.994 74 G CA 0.613 45.715 45.100 0.004 0.000 0.637 74 G HN 0.609 nan 8.290 nan 0.000 0.505 75 T N 0.161 114.717 114.554 0.003 0.000 2.948 75 T HA 0.717 5.067 4.350 -0.000 0.000 0.285 75 T C 0.624 175.324 174.700 0.000 0.000 1.019 75 T CA -0.423 61.678 62.100 0.000 0.000 1.013 75 T CB 1.233 70.103 68.868 0.003 0.000 1.117 75 T HN 0.374 nan 8.240 nan 0.000 0.533 76 I N 3.055 123.620 120.570 -0.008 0.000 2.886 76 I HA 0.294 4.464 4.170 -0.000 0.000 0.299 76 I C -1.027 175.101 176.117 0.018 0.000 1.044 76 I CA -2.396 58.896 61.300 -0.015 0.000 1.310 76 I CB 2.040 40.005 38.000 -0.058 0.000 1.441 76 I HN 0.599 nan 8.210 nan 0.000 0.578 77 P HA -0.027 nan 4.420 nan 0.000 0.221 77 P C -0.576 176.869 177.300 0.242 0.000 1.155 77 P CA 1.382 64.579 63.100 0.163 0.000 0.812 77 P CB 0.296 32.154 31.700 0.263 0.000 0.801 78 H N -2.198 116.870 119.070 -0.003 0.000 2.950 78 H HA 0.389 4.945 4.556 -0.000 0.000 0.307 78 H C -1.128 174.199 175.328 -0.001 0.000 1.403 78 H CA -0.921 55.126 56.048 -0.002 0.000 1.145 78 H CB 0.152 29.913 29.762 -0.001 0.000 1.844 78 H HN -0.185 nan 8.280 nan 0.000 0.515 79 E N 1.978 122.176 120.200 -0.003 0.000 2.349 79 E HA 0.588 4.938 4.350 -0.000 0.000 0.262 79 E C 0.274 176.833 176.600 -0.069 0.000 1.088 79 E CA -0.722 55.643 56.400 -0.058 0.000 0.899 79 E CB 1.197 30.898 29.700 0.001 0.000 1.044 79 E HN 0.642 nan 8.360 nan 0.000 0.420 80 I N -2.968 117.559 120.570 -0.071 0.000 2.680 80 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 80 I C -1.086 175.021 176.117 -0.016 0.000 1.244 80 I CA -1.072 60.205 61.300 -0.038 0.000 1.042 80 I CB 2.210 40.161 38.000 -0.081 0.000 1.277 80 I HN 0.348 nan 8.210 nan 0.000 0.423 81 E N 4.949 125.152 120.200 0.006 0.000 2.081 81 E HA 0.503 4.853 4.350 -0.000 0.000 0.281 81 E C -1.129 175.482 176.600 0.019 0.000 0.986 81 E CA -0.678 55.729 56.400 0.011 0.000 0.796 81 E CB 2.463 32.172 29.700 0.016 0.000 1.085 81 E HN 0.418 nan 8.360 nan 0.000 0.398 82 V N 4.337 124.264 119.914 0.022 0.000 2.376 82 V HA 0.144 4.264 4.120 -0.000 0.000 0.287 82 V C -0.344 175.788 176.094 0.064 0.000 1.015 82 V CA -0.706 61.617 62.300 0.039 0.000 0.834 82 V CB 1.408 33.248 31.823 0.029 0.000 1.001 82 V HN 0.623 nan 8.190 nan 0.000 0.428 83 E N 4.456 124.700 120.200 0.074 0.000 2.081 83 E HA 0.261 4.611 4.350 -0.000 0.000 0.276 83 E C -0.813 175.877 176.600 0.150 0.000 0.950 83 E CA -0.569 55.882 56.400 0.084 0.000 0.776 83 E CB 1.535 31.260 29.700 0.041 0.000 1.094 83 E HN 0.563 nan 8.360 nan 0.000 0.402 84 F N 3.695 123.645 119.950 -0.000 0.000 2.660 84 F HA 0.282 4.809 4.527 -0.000 0.000 0.342 84 F C 1.097 176.886 175.800 -0.019 0.000 1.195 84 F CA -0.114 57.885 58.000 -0.001 0.000 1.300 84 F CB -0.529 38.478 39.000 0.012 0.000 1.616 84 F HN 0.734 nan 8.300 nan 0.000 0.592 85 G N 2.152 110.837 108.800 -0.190 0.000 5.059 85 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.336 85 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.336 85 G C 1.397 176.182 174.900 -0.191 0.000 1.364 85 G CA 0.647 45.593 45.100 -0.257 0.000 1.020 85 G HN 1.006 nan 8.290 nan 0.000 0.807 86 A N 0.142 122.812 122.820 -0.250 0.000 1.840 86 A HA 0.534 4.854 4.320 -0.000 0.000 0.214 86 A C 1.901 179.447 177.584 -0.064 0.000 1.198 86 A CA 2.297 54.248 52.037 -0.142 0.000 0.608 86 A CB -0.583 18.325 19.000 -0.153 0.000 0.839 86 A HN 1.338 nan 8.150 nan 0.000 0.443 87 S N -0.806 114.881 115.700 -0.021 0.000 2.669 87 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 87 S C -0.134 174.500 174.600 0.057 0.000 1.225 87 S CA -0.525 57.698 58.200 0.038 0.000 0.991 87 S CB 1.156 64.409 63.200 0.089 0.000 0.987 87 S HN 0.510 nan 8.310 nan 0.000 0.552 88 K N 0.644 121.073 120.400 0.047 0.000 2.542 88 K HA 0.656 4.976 4.320 -0.000 0.000 0.259 88 K C -2.010 174.610 176.600 0.033 0.000 0.932 88 K CA -0.526 55.787 56.287 0.043 0.000 0.820 88 K CB 1.569 34.083 32.500 0.024 0.000 1.345 88 K HN 0.686 nan 8.250 nan 0.000 0.432 89 I N 3.516 124.104 120.570 0.030 0.000 2.692 89 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 89 I C -1.775 174.345 176.117 0.004 0.000 1.200 89 I CA -0.891 60.417 61.300 0.015 0.000 1.036 89 I CB 2.141 40.148 38.000 0.013 0.000 1.258 89 I HN 0.386 nan 8.210 nan 0.000 0.421 90 V N 7.401 127.313 119.914 -0.003 0.000 2.531 90 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 90 V C -0.468 175.614 176.094 -0.020 0.000 1.034 90 V CA -0.495 61.798 62.300 -0.010 0.000 0.865 90 V CB 1.681 33.501 31.823 -0.004 0.000 0.995 90 V HN 0.480 nan 8.190 nan 0.000 0.424 91 L N 3.903 125.104 121.223 -0.036 0.000 2.332 91 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 91 L C -0.248 176.595 176.870 -0.044 0.000 1.016 91 L CA -0.399 54.413 54.840 -0.046 0.000 0.809 91 L CB 1.391 43.408 42.059 -0.070 0.000 1.280 91 L HN 0.632 nan 8.230 nan 0.000 0.447 92 K N 1.299 121.677 120.400 -0.037 0.000 2.575 92 K HA 0.402 4.722 4.320 -0.000 0.000 0.255 92 K C -2.834 173.755 176.600 -0.017 0.000 0.953 92 K CA -1.376 54.897 56.287 -0.024 0.000 0.840 92 K CB 2.033 34.527 32.500 -0.010 0.000 1.303 92 K HN 0.205 nan 8.250 nan 0.000 0.438 93 P HA 0.045 nan 4.420 nan 0.000 0.265 93 P C -1.262 176.039 177.300 0.002 0.000 1.187 93 P CA -0.081 63.019 63.100 -0.001 0.000 0.766 93 P CB 1.036 32.745 31.700 0.016 0.000 0.820 94 A N 2.254 125.075 122.820 0.001 0.000 2.435 94 A HA 0.690 5.010 4.320 -0.000 0.000 0.304 94 A C -0.311 177.275 177.584 0.004 0.000 1.064 94 A CA -0.753 51.285 52.037 0.002 0.000 0.727 94 A CB 1.470 20.470 19.000 -0.001 0.000 1.284 94 A HN 0.552 nan 8.150 nan 0.000 0.415 95 A N 2.575 125.398 122.820 0.004 0.000 2.462 95 A HA 0.586 4.906 4.320 -0.000 0.000 0.243 95 A C -2.344 175.242 177.584 0.004 0.000 1.076 95 A CA -0.932 51.108 52.037 0.005 0.000 0.773 95 A CB -0.736 18.267 19.000 0.005 0.000 1.010 95 A HN 0.555 nan 8.150 nan 0.000 0.493 96 P HA 0.203 nan 4.420 nan 0.000 0.266 96 P C 1.004 178.306 177.300 0.003 0.000 1.186 96 P CA 1.922 65.024 63.100 0.003 0.000 0.767 96 P CB 0.431 32.133 31.700 0.004 0.000 0.820 97 G N 0.834 109.636 108.800 0.002 0.000 2.157 97 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 97 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 97 G C 0.959 175.860 174.900 0.002 0.000 0.979 97 G CA 0.603 45.705 45.100 0.002 0.000 0.650 97 G HN 0.504 nan 8.290 nan 0.000 0.529 98 T N -0.281 114.274 114.554 0.001 0.000 2.739 98 T HA 0.510 4.860 4.350 -0.000 0.000 0.246 98 T C 1.449 176.149 174.700 0.000 0.000 1.058 98 T CA 2.101 64.201 62.100 0.001 0.000 1.184 98 T CB -0.113 68.755 68.868 0.000 0.000 0.887 98 T HN 2.109 nan 8.240 nan 0.000 0.408 99 G N -0.231 108.569 108.800 -0.000 0.000 2.357 99 G HA2 0.071 4.031 3.960 -0.000 0.000 0.643 99 G HA3 0.071 4.031 3.960 -0.000 0.000 0.643 99 G C -1.162 173.736 174.900 -0.003 0.000 1.358 99 G CA -0.781 44.319 45.100 -0.001 0.000 0.986 99 G HN 0.301 nan 8.290 nan 0.000 0.620 100 V N 1.628 121.541 119.914 -0.003 0.000 2.222 100 V HA 0.337 4.457 4.120 -0.000 0.000 0.253 100 V C 1.120 177.212 176.094 -0.005 0.000 1.210 100 V CA -0.047 62.250 62.300 -0.005 0.000 1.079 100 V CB -0.243 31.576 31.823 -0.006 0.000 1.265 100 V HN 0.761 nan 8.190 nan 0.000 0.494 101 I N 2.065 122.632 120.570 -0.005 0.000 2.301 101 I HA 0.872 5.042 4.170 -0.000 0.000 0.292 101 I C 0.152 176.266 176.117 -0.006 0.000 1.046 101 I CA 0.111 61.408 61.300 -0.004 0.000 1.282 101 I CB 0.694 38.692 38.000 -0.003 0.000 1.409 101 I HN 0.462 nan 8.210 nan 0.000 0.484 102 A N 4.357 127.174 122.820 -0.005 0.000 2.483 102 A HA 0.811 5.131 4.320 -0.000 0.000 0.306 102 A C -0.207 177.375 177.584 -0.003 0.000 1.137 102 A CA -0.290 51.744 52.037 -0.005 0.000 0.626 102 A CB 0.329 19.324 19.000 -0.009 0.000 1.352 102 A HN 0.853 nan 8.150 nan 0.000 0.508 103 G N -1.472 107.327 108.800 -0.003 0.000 2.599 103 G HA2 0.578 4.538 3.960 -0.000 0.000 0.264 103 G HA3 0.578 4.538 3.960 -0.000 0.000 0.264 103 G C 1.176 176.075 174.900 -0.001 0.000 1.200 103 G CA 0.533 45.633 45.100 -0.001 0.000 0.896 103 G HN 1.880 nan 8.290 nan 0.000 0.536 104 A N -0.114 122.706 122.820 0.001 0.000 1.903 104 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 104 A C 2.527 180.111 177.584 0.000 0.000 1.191 104 A CA 2.319 54.357 52.037 0.002 0.000 0.638 104 A CB -0.739 18.264 19.000 0.005 0.000 0.823 104 A HN 0.550 nan 8.150 nan 0.000 0.451 105 V N 0.931 120.844 119.914 -0.001 0.000 2.221 105 V HA -0.125 3.994 4.120 -0.000 0.000 0.242 105 V C -0.197 175.891 176.094 -0.011 0.000 1.041 105 V CA 2.231 64.528 62.300 -0.005 0.000 0.995 105 V CB -1.573 30.246 31.823 -0.006 0.000 0.635 105 V HN 0.470 nan 8.190 nan 0.000 0.448 106 P HA -0.174 nan 4.420 nan 0.000 0.228 106 P C 1.469 178.759 177.300 -0.017 0.000 1.151 106 P CA 1.319 64.408 63.100 -0.018 0.000 0.770 106 P CB -0.079 31.612 31.700 -0.015 0.000 0.786 107 R N 0.841 121.335 120.500 -0.011 0.000 2.061 107 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 107 R C 2.320 178.615 176.300 -0.009 0.000 1.140 107 R CA 1.760 57.855 56.100 -0.009 0.000 0.940 107 R CB -1.066 29.232 30.300 -0.004 0.000 0.839 107 R HN 0.024 nan 8.270 nan 0.000 0.429 108 A N 1.719 124.534 122.820 -0.007 0.000 1.908 108 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 108 A C 2.211 179.786 177.584 -0.014 0.000 1.181 108 A CA 1.554 53.587 52.037 -0.006 0.000 0.627 108 A CB -0.605 18.394 19.000 -0.002 0.000 0.818 108 A HN 0.384 nan 8.150 nan 0.000 0.445 109 I N 0.059 120.616 120.570 -0.022 0.000 2.069 109 I HA -0.268 3.902 4.170 -0.000 0.000 0.237 109 I C 2.520 178.616 176.117 -0.034 0.000 1.053 109 I CA 1.627 62.906 61.300 -0.035 0.000 1.311 109 I CB -1.356 36.617 38.000 -0.045 0.000 1.030 109 I HN 0.324 nan 8.210 nan 0.000 0.398 110 L N 0.032 121.237 121.223 -0.029 0.000 2.201 110 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 110 L C 2.497 179.356 176.870 -0.018 0.000 1.105 110 L CA 1.073 55.897 54.840 -0.027 0.000 0.775 110 L CB -0.635 41.408 42.059 -0.026 0.000 0.913 110 L HN 0.375 nan 8.230 nan 0.000 0.440 111 E N 1.083 121.275 120.200 -0.013 0.000 2.051 111 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 111 E C 2.207 178.806 176.600 -0.002 0.000 0.991 111 E CA 0.967 57.364 56.400 -0.005 0.000 0.799 111 E CB 0.021 29.720 29.700 -0.002 0.000 0.748 111 E HN 0.480 nan 8.360 nan 0.000 0.449 112 L N 0.202 121.422 121.223 -0.005 0.000 2.552 112 L HA 0.042 4.382 4.340 -0.000 0.000 0.227 112 L C 1.925 178.789 176.870 -0.011 0.000 1.146 112 L CA 0.368 55.207 54.840 -0.001 0.000 0.858 112 L CB -0.074 41.983 42.059 -0.003 0.000 0.969 112 L HN 0.162 nan 8.230 nan 0.000 0.451 113 A N -0.365 122.444 122.820 -0.020 0.000 2.307 113 A HA 0.378 4.698 4.320 -0.000 0.000 0.218 113 A C 1.751 179.328 177.584 -0.011 0.000 1.228 113 A CA 0.577 52.599 52.037 -0.026 0.000 0.857 113 A CB -0.270 18.708 19.000 -0.036 0.000 0.897 113 A HN 0.472 nan 8.150 nan 0.000 0.495 114 G N -1.127 107.673 108.800 -0.001 0.000 2.162 114 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 114 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 114 G C 0.290 175.191 174.900 0.001 0.000 0.976 114 G CA 0.279 45.382 45.100 0.005 0.000 0.655 114 G HN 0.817 nan 8.290 nan 0.000 0.533 115 V N 0.795 120.705 119.914 -0.005 0.000 2.775 115 V HA 0.578 4.698 4.120 -0.000 0.000 0.299 115 V C 1.443 177.535 176.094 -0.004 0.000 1.062 115 V CA 1.172 63.468 62.300 -0.007 0.000 1.063 115 V CB 1.405 33.219 31.823 -0.014 0.000 0.994 115 V HN 0.862 nan 8.190 nan 0.000 0.483 116 T N -2.338 112.214 114.554 -0.003 0.000 3.186 116 T HA 0.244 4.594 4.350 -0.000 0.000 0.292 116 T C -0.179 174.519 174.700 -0.002 0.000 0.915 116 T CA -0.224 61.875 62.100 -0.001 0.000 0.902 116 T CB 0.283 69.152 68.868 0.001 0.000 1.192 116 T HN 0.611 nan 8.240 nan 0.000 0.563 117 D N 0.999 121.397 120.400 -0.003 0.000 2.616 117 D HA 0.623 5.263 4.640 -0.000 0.000 0.238 117 D C -1.629 174.667 176.300 -0.007 0.000 1.354 117 D CA -0.248 53.750 54.000 -0.003 0.000 0.970 117 D CB 2.388 43.188 40.800 -0.001 0.000 1.369 117 D HN 0.272 nan 8.370 nan 0.000 0.585 118 I N 1.421 121.986 120.570 -0.008 0.000 2.753 118 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 118 I C -2.042 174.068 176.117 -0.012 0.000 1.425 118 I CA -0.358 60.934 61.300 -0.013 0.000 1.039 118 I CB 1.848 39.836 38.000 -0.020 0.000 1.349 118 I HN 0.258 nan 8.210 nan 0.000 0.430 119 L N 6.967 128.183 121.223 -0.012 0.000 2.282 119 L HA 0.835 5.174 4.340 -0.000 0.000 0.288 119 L C -0.093 176.769 176.870 -0.013 0.000 1.033 119 L CA -0.315 54.519 54.840 -0.010 0.000 0.807 119 L CB 1.500 43.555 42.059 -0.006 0.000 1.209 119 L HN 0.766 nan 8.230 nan 0.000 0.423 120 T N 0.068 114.616 114.554 -0.011 0.000 2.787 120 T HA 0.725 5.075 4.350 -0.000 0.000 0.297 120 T C -0.973 173.723 174.700 -0.007 0.000 1.221 120 T CA -0.993 61.100 62.100 -0.011 0.000 1.006 120 T CB 2.753 71.612 68.868 -0.015 0.000 1.328 120 T HN 0.596 nan 8.240 nan 0.000 0.509 121 K N -0.035 120.362 120.400 -0.005 0.000 2.622 121 K HA 0.332 4.652 4.320 -0.000 0.000 0.273 121 K C -1.709 174.892 176.600 0.001 0.000 0.957 121 K CA -0.549 55.737 56.287 -0.002 0.000 0.861 121 K CB 1.913 34.412 32.500 -0.001 0.000 1.405 121 K HN 0.829 nan 8.250 nan 0.000 0.406 122 E N 3.439 123.641 120.200 0.003 0.000 2.231 122 E HA 0.480 4.830 4.350 -0.000 0.000 0.277 122 E C -0.596 176.007 176.600 0.006 0.000 0.999 122 E CA -0.679 55.725 56.400 0.007 0.000 0.827 122 E CB 1.455 31.160 29.700 0.007 0.000 1.101 122 E HN 0.291 nan 8.360 nan 0.000 0.393 123 L N 0.943 122.171 121.223 0.008 0.000 2.303 123 L HA 0.571 4.911 4.340 -0.000 0.000 0.256 123 L C 0.995 177.867 176.870 0.004 0.000 1.034 123 L CA -0.727 54.116 54.840 0.005 0.000 0.832 123 L CB 1.685 43.746 42.059 0.005 0.000 1.403 123 L HN 0.858 nan 8.230 nan 0.000 0.419 124 G N 0.743 109.542 108.800 -0.001 0.000 2.629 124 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.313 124 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.313 124 G C 0.307 175.203 174.900 -0.007 0.000 1.217 124 G CA 0.461 45.557 45.100 -0.006 0.000 0.994 124 G HN 0.764 nan 8.290 nan 0.000 0.549 125 S N -0.349 115.346 115.700 -0.009 0.000 2.606 125 S HA 0.579 5.049 4.470 -0.000 0.000 0.257 125 S C 1.199 175.800 174.600 0.001 0.000 1.327 125 S CA 0.984 59.178 58.200 -0.010 0.000 0.984 125 S CB 0.755 63.944 63.200 -0.019 0.000 0.941 125 S HN 0.689 nan 8.310 nan 0.000 0.576 126 R N 0.383 120.883 120.500 0.000 0.000 2.504 126 R HA 0.192 4.532 4.340 -0.000 0.000 0.396 126 R C -0.531 175.771 176.300 0.003 0.000 0.896 126 R CA -0.358 55.745 56.100 0.004 0.000 1.152 126 R CB 0.059 30.360 30.300 0.001 0.000 1.681 126 R HN 0.596 nan 8.270 nan 0.000 0.537 127 N N 2.497 121.196 118.700 -0.001 0.000 2.374 127 N HA -0.037 4.703 4.740 -0.000 0.000 0.269 127 N C -1.841 173.664 175.510 -0.007 0.000 1.310 127 N CA -0.912 52.132 53.050 -0.010 0.000 0.877 127 N CB 1.265 39.739 38.487 -0.021 0.000 1.096 127 N HN -0.078 nan 8.380 nan 0.000 0.484 128 P HA -0.160 nan 4.420 nan 0.000 0.215 128 P C 1.567 178.848 177.300 -0.031 0.000 1.157 128 P CA 1.310 64.399 63.100 -0.018 0.000 0.874 128 P CB 0.232 31.919 31.700 -0.021 0.000 0.790 129 I N -0.797 119.726 120.570 -0.079 0.000 2.091 129 I HA -0.306 3.864 4.170 -0.000 0.000 0.239 129 I C 1.967 178.080 176.117 -0.006 0.000 1.061 129 I CA 1.737 62.959 61.300 -0.131 0.000 1.317 129 I CB -0.856 36.980 38.000 -0.273 0.000 1.031 129 I HN -0.029 nan 8.210 nan 0.000 0.401 130 N N 0.793 119.498 118.700 0.009 0.000 2.188 130 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 130 N C 1.780 177.395 175.510 0.175 0.000 1.018 130 N CA 1.145 54.288 53.050 0.155 0.000 0.858 130 N CB -0.250 38.336 38.487 0.166 0.000 0.989 130 N HN 0.264 nan 8.380 nan 0.000 0.426 131 I N 1.231 121.855 120.570 0.090 0.000 2.286 131 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 131 I C 2.233 178.372 176.117 0.037 0.000 1.115 131 I CA 0.562 61.899 61.300 0.062 0.000 1.392 131 I CB -1.457 36.561 38.000 0.029 0.000 1.065 131 I HN 0.012 nan 8.210 nan 0.000 0.418 132 A N 0.622 123.466 122.820 0.040 0.000 1.841 132 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 132 A C 2.226 179.776 177.584 -0.057 0.000 1.199 132 A CA 1.546 53.579 52.037 -0.007 0.000 0.621 132 A CB -1.304 17.693 19.000 -0.005 0.000 0.835 132 A HN 0.341 nan 8.150 nan 0.000 0.445 133 Y N 0.136 120.275 120.300 -0.269 0.000 2.228 133 Y HA -0.203 4.347 4.550 -0.000 0.000 0.285 133 Y C 2.896 178.532 175.900 -0.441 0.000 1.178 133 Y CA 0.910 58.733 58.100 -0.463 0.000 1.202 133 Y CB -0.758 37.163 38.460 -0.899 0.000 0.974 133 Y HN 0.350 nan 8.280 nan 0.000 0.527 134 A N -0.661 122.082 122.820 -0.128 0.000 1.873 134 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 134 A C 2.318 179.873 177.584 -0.048 0.000 1.186 134 A CA 2.175 54.188 52.037 -0.040 0.000 0.616 134 A CB -1.152 17.894 19.000 0.076 0.000 0.823 134 A HN 0.416 nan 8.150 nan 0.000 0.442 135 T N 0.239 114.760 114.554 -0.054 0.000 2.777 135 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 135 T C 1.994 176.644 174.700 -0.084 0.000 1.040 135 T CA 1.594 63.658 62.100 -0.059 0.000 1.141 135 T CB -0.267 68.569 68.868 -0.054 0.000 0.868 135 T HN 0.267 nan 8.240 nan 0.000 0.444 136 M N 1.353 120.880 119.600 -0.122 0.000 2.065 136 M HA -0.025 4.455 4.480 -0.000 0.000 0.259 136 M C 2.283 178.516 176.300 -0.113 0.000 1.071 136 M CA 1.389 56.605 55.300 -0.140 0.000 1.109 136 M CB -1.279 31.193 32.600 -0.214 0.000 1.313 136 M HN 0.113 nan 8.290 nan 0.000 0.408 137 E N 0.080 120.210 120.200 -0.118 0.000 2.401 137 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 137 E C 1.826 178.399 176.600 -0.044 0.000 1.023 137 E CA 0.933 57.288 56.400 -0.076 0.000 0.859 137 E CB 0.030 29.688 29.700 -0.071 0.000 0.780 137 E HN 0.454 nan 8.360 nan 0.000 0.523 138 A N 0.382 123.172 122.820 -0.050 0.000 1.855 138 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 138 A C 2.290 179.843 177.584 -0.052 0.000 1.195 138 A CA 0.591 52.603 52.037 -0.041 0.000 0.610 138 A CB -0.551 18.422 19.000 -0.045 0.000 0.837 138 A HN 0.228 nan 8.150 nan 0.000 0.444 139 L N -0.894 120.292 121.223 -0.062 0.000 2.083 139 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 139 L C 2.673 179.518 176.870 -0.041 0.000 1.083 139 L CA 1.591 56.395 54.840 -0.060 0.000 0.752 139 L CB -0.478 41.541 42.059 -0.066 0.000 0.899 139 L HN 0.385 nan 8.230 nan 0.000 0.433 140 R N 0.182 120.657 120.500 -0.042 0.000 2.241 140 R HA -0.155 4.184 4.340 -0.000 0.000 0.224 140 R C 1.979 178.276 176.300 -0.005 0.000 1.101 140 R CA 1.081 57.163 56.100 -0.029 0.000 0.995 140 R CB 0.068 30.345 30.300 -0.038 0.000 0.870 140 R HN 0.512 nan 8.270 nan 0.000 0.463 141 Q N -0.344 119.456 119.800 0.001 0.000 2.384 141 Q HA 0.138 4.478 4.340 -0.000 0.000 0.207 141 Q C 0.051 176.096 176.000 0.075 0.000 0.904 141 Q CA -0.221 55.601 55.803 0.031 0.000 0.933 141 Q CB 0.475 29.230 28.738 0.029 0.000 1.077 141 Q HN 0.271 nan 8.270 nan 0.000 0.522 142 L N 1.977 123.233 121.223 0.054 0.000 2.529 142 L HA 0.002 4.342 4.340 -0.000 0.000 0.287 142 L C 0.216 177.211 176.870 0.209 0.000 1.241 142 L CA 0.486 55.411 54.840 0.141 0.000 0.857 142 L CB 0.217 42.296 42.059 0.034 0.000 1.113 142 L HN 0.036 nan 8.230 nan 0.000 0.504 143 R N 1.024 121.734 120.500 0.350 0.000 2.510 143 R HA 0.251 4.591 4.340 -0.000 0.000 0.294 143 R C -0.375 175.928 176.300 0.005 0.000 1.056 143 R CA -0.635 55.513 56.100 0.080 0.000 0.918 143 R CB 1.583 31.870 30.300 -0.022 0.000 1.187 143 R HN 0.748 nan 8.270 nan 0.000 0.437 144 T N -0.841 113.726 114.554 0.021 0.000 2.802 144 T HA 0.029 4.379 4.350 -0.000 0.000 0.305 144 T C 1.471 176.149 174.700 -0.036 0.000 1.053 144 T CA -0.255 61.848 62.100 0.005 0.000 1.058 144 T CB 1.073 69.950 68.868 0.014 0.000 0.988 144 T HN 0.484 nan 8.240 nan 0.000 0.539 145 K N 1.870 122.251 120.400 -0.033 0.000 2.044 145 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 145 K C 2.378 178.961 176.600 -0.029 0.000 1.049 145 K CA 2.240 58.504 56.287 -0.039 0.000 0.927 145 K CB -1.234 31.252 32.500 -0.024 0.000 0.713 145 K HN 0.778 nan 8.250 nan 0.000 0.443 146 A N 0.893 123.703 122.820 -0.016 0.000 1.877 146 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 146 A C 1.830 179.406 177.584 -0.013 0.000 1.186 146 A CA 2.173 54.203 52.037 -0.011 0.000 0.620 146 A CB -0.968 18.029 19.000 -0.005 0.000 0.822 146 A HN 0.501 nan 8.150 nan 0.000 0.443 147 D N -0.317 120.075 120.400 -0.013 0.000 2.149 147 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 147 D C 1.958 178.247 176.300 -0.019 0.000 0.990 147 D CA 1.358 55.352 54.000 -0.012 0.000 0.839 147 D CB -0.431 40.366 40.800 -0.006 0.000 0.948 147 D HN 0.257 nan 8.370 nan 0.000 0.460 148 V N 1.740 121.634 119.914 -0.033 0.000 2.229 148 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 148 V C 2.382 178.460 176.094 -0.027 0.000 1.042 148 V CA 2.091 64.368 62.300 -0.039 0.000 1.000 148 V CB -0.841 30.946 31.823 -0.061 0.000 0.637 148 V HN 0.360 nan 8.190 nan 0.000 0.446 149 E N 1.089 121.274 120.200 -0.024 0.000 2.265 149 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 149 E C 2.262 178.854 176.600 -0.012 0.000 0.996 149 E CA 1.277 57.667 56.400 -0.017 0.000 0.832 149 E CB -0.404 29.286 29.700 -0.016 0.000 0.756 149 E HN 0.562 nan 8.360 nan 0.000 0.491 150 R N 1.363 121.856 120.500 -0.012 0.000 2.066 150 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 150 R C 2.304 178.600 176.300 -0.007 0.000 1.131 150 R CA 1.235 57.331 56.100 -0.008 0.000 0.955 150 R CB -0.156 30.140 30.300 -0.006 0.000 0.851 150 R HN 0.270 nan 8.270 nan 0.000 0.432 151 L N -0.320 120.898 121.223 -0.008 0.000 2.209 151 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 151 L C 2.756 179.622 176.870 -0.007 0.000 1.094 151 L CA 0.768 55.604 54.840 -0.006 0.000 0.790 151 L CB -0.344 41.711 42.059 -0.007 0.000 0.932 151 L HN 0.148 nan 8.230 nan 0.000 0.447 152 R N 0.469 120.964 120.500 -0.010 0.000 2.236 152 R HA -0.123 4.217 4.340 -0.000 0.000 0.208 152 R C 2.103 178.399 176.300 -0.007 0.000 1.036 152 R CA 0.669 56.763 56.100 -0.009 0.000 1.001 152 R CB 0.200 30.492 30.300 -0.013 0.000 0.896 152 R HN 0.079 nan 8.270 nan 0.000 0.464 153 K N -0.146 120.250 120.400 -0.007 0.000 1.967 153 K HA -0.016 4.304 4.320 -0.000 0.000 0.212 153 K C 1.010 177.608 176.600 -0.004 0.000 1.044 153 K CA 1.804 58.087 56.287 -0.005 0.000 0.942 153 K CB -0.463 32.034 32.500 -0.005 0.000 0.726 153 K HN 0.242 nan 8.250 nan 0.000 0.440 154 G N 1.092 109.890 108.800 -0.003 0.000 2.233 154 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 154 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 154 G C 0.009 174.908 174.900 -0.002 0.000 1.011 154 G CA 0.949 46.048 45.100 -0.002 0.000 0.762 154 G HN 0.509 nan 8.290 nan 0.000 0.511 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440