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 2h6j_1_F DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.591 177.584 0.012 0.000 1.274 9 A CA 0.000 52.043 52.037 0.010 0.000 0.836 9 A CB 0.000 19.004 19.000 0.007 0.000 0.831 10 E N 0.712 120.921 120.200 0.015 0.000 1.160 10 E HA -0.095 4.255 4.350 0.000 0.000 0.206 10 E C 0.292 176.910 176.600 0.030 0.000 0.973 10 E CA 0.595 57.007 56.400 0.019 0.000 0.950 10 E CB -1.145 28.567 29.700 0.020 0.000 4.871 10 E HN 0.736 nan 8.360 nan 0.000 0.589 11 Q N 0.988 120.807 119.800 0.032 0.000 2.412 11 Q HA 0.361 4.701 4.340 0.000 0.000 0.298 11 Q C 1.333 177.361 176.000 0.046 0.000 0.938 11 Q CA -0.083 55.747 55.803 0.046 0.000 0.968 11 Q CB 0.018 28.781 28.738 0.042 0.000 1.187 11 Q HN 0.679 nan 8.270 nan 0.000 0.421 12 I N -0.330 120.261 120.570 0.034 0.000 2.439 12 I HA -0.159 4.011 4.170 0.000 0.000 0.251 12 I C 1.755 177.893 176.117 0.035 0.000 1.139 12 I CA 0.721 62.032 61.300 0.018 0.000 1.438 12 I CB -0.657 37.337 38.000 -0.009 0.000 1.085 12 I HN 0.229 nan 8.210 nan 0.000 0.427 13 M N 0.753 120.397 119.600 0.074 0.000 2.202 13 M HA -0.212 4.268 4.480 0.000 0.000 0.262 13 M C 2.701 179.143 176.300 0.236 0.000 1.063 13 M CA 1.965 57.377 55.300 0.186 0.000 1.097 13 M CB -2.002 30.746 32.600 0.248 0.000 1.382 13 M HN 0.399 nan 8.290 nan 0.000 0.413 14 R N 0.955 121.543 120.500 0.147 0.000 2.070 14 R HA -0.162 4.178 4.340 0.000 0.000 0.233 14 R C 1.813 178.187 176.300 0.124 0.000 1.137 14 R CA 2.292 58.470 56.100 0.129 0.000 0.945 14 R CB -1.977 28.372 30.300 0.082 0.000 0.845 14 R HN 0.492 nan 8.270 nan 0.000 0.430 15 D N -0.238 120.213 120.400 0.084 0.000 2.106 15 D HA -0.131 4.509 4.640 0.000 0.000 0.194 15 D C 2.213 178.558 176.300 0.075 0.000 0.988 15 D CA 1.690 55.726 54.000 0.059 0.000 0.845 15 D CB -0.243 40.574 40.800 0.028 0.000 0.990 15 D HN 0.471 nan 8.370 nan 0.000 0.448 16 R N 0.521 121.050 120.500 0.047 0.000 2.133 16 R HA -0.232 4.108 4.340 0.000 0.000 0.245 16 R C 2.435 178.866 176.300 0.217 0.000 1.137 16 R CA 1.620 57.734 56.100 0.022 0.000 0.947 16 R CB -0.897 29.257 30.300 -0.243 0.000 0.865 16 R HN 0.119 nan 8.270 nan 0.000 0.437 17 S N 0.120 116.087 115.700 0.444 0.000 2.369 17 S HA -0.315 4.155 4.470 0.000 0.000 0.225 17 S C 2.372 177.070 174.600 0.163 0.000 1.043 17 S CA 2.409 60.949 58.200 0.567 0.000 1.074 17 S CB -0.355 63.139 63.200 0.489 0.000 0.962 17 S HN 0.606 nan 8.310 nan 0.000 0.433 18 E N 1.342 121.610 120.200 0.114 0.000 2.097 18 E HA -0.179 4.171 4.350 0.000 0.000 0.196 18 E C 2.104 178.690 176.600 -0.022 0.000 1.000 18 E CA 1.609 58.026 56.400 0.028 0.000 0.804 18 E CB -1.287 28.437 29.700 0.039 0.000 0.740 18 E HN 0.681 nan 8.360 nan 0.000 0.454 19 L N -0.519 120.709 121.223 0.007 0.000 2.021 19 L HA -0.198 4.141 4.340 0.000 0.000 0.215 19 L C 2.878 179.711 176.870 -0.061 0.000 1.074 19 L CA 2.058 56.892 54.840 -0.011 0.000 0.760 19 L CB -0.388 41.680 42.059 0.016 0.000 0.889 19 L HN 0.483 nan 8.230 nan 0.000 0.433 20 A N -0.207 122.535 122.820 -0.129 0.000 1.841 20 A HA -0.207 4.114 4.320 0.000 0.000 0.214 20 A C 2.610 179.966 177.584 -0.381 0.000 1.195 20 A CA 2.330 54.193 52.037 -0.290 0.000 0.611 20 A CB -1.087 17.564 19.000 -0.582 0.000 0.835 20 A HN 0.456 nan 8.150 nan 0.000 0.443 21 R N -0.981 119.197 120.500 -0.537 0.000 2.159 21 R HA -0.271 4.069 4.340 0.000 0.000 0.249 21 R C 2.534 178.754 176.300 -0.133 0.000 1.136 21 R CA 3.827 59.746 56.100 -0.301 0.000 0.951 21 R CB -1.976 28.224 30.300 -0.166 0.000 0.876 21 R HN 0.878 nan 8.270 nan 0.000 0.440 22 K N -0.306 120.036 120.400 -0.096 0.000 2.002 22 K HA 0.062 4.382 4.320 0.000 0.000 0.209 22 K C 2.863 179.440 176.600 -0.038 0.000 1.048 22 K CA 1.762 58.021 56.287 -0.047 0.000 0.930 22 K CB -1.658 30.823 32.500 -0.031 0.000 0.714 22 K HN 0.794 nan 8.250 nan 0.000 0.438 23 G N 0.751 109.524 108.800 -0.045 0.000 2.450 23 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 23 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 23 G C 1.784 176.682 174.900 -0.003 0.000 1.130 23 G CA 1.117 46.205 45.100 -0.020 0.000 0.760 23 G HN 0.534 nan 8.290 nan 0.000 0.557 24 I N 1.006 121.563 120.570 -0.021 0.000 2.206 24 I HA -0.052 4.118 4.170 0.000 0.000 0.239 24 I C 3.304 179.427 176.117 0.011 0.000 1.078 24 I CA 0.811 62.116 61.300 0.008 0.000 1.367 24 I CB -0.399 37.596 38.000 -0.009 0.000 1.078 24 I HN 0.213 nan 8.210 nan 0.000 0.413 25 A N 1.219 124.035 122.820 -0.006 0.000 1.884 25 A HA -0.268 4.052 4.320 0.000 0.000 0.219 25 A C 2.318 179.905 177.584 0.007 0.000 1.197 25 A CA 2.450 54.487 52.037 0.001 0.000 0.637 25 A CB -1.262 17.734 19.000 -0.006 0.000 0.827 25 A HN 0.453 nan 8.150 nan 0.000 0.450 26 R N 0.543 121.046 120.500 0.005 0.000 4.160 26 R HA 0.427 4.767 4.340 0.000 0.000 0.216 26 R C 0.570 176.881 176.300 0.018 0.000 2.009 26 R CA 0.903 57.008 56.100 0.009 0.000 1.664 26 R CB -1.852 28.451 30.300 0.005 0.000 1.216 26 R HN 1.311 nan 8.270 nan 0.000 0.648 27 G N -1.829 106.985 108.800 0.024 0.000 2.704 27 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 27 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 27 G C -0.105 174.815 174.900 0.034 0.000 1.421 27 G CA -0.181 44.941 45.100 0.037 0.000 0.870 27 G HN 0.869 nan 8.290 nan 0.000 0.492 28 R N -0.244 120.278 120.500 0.037 0.000 2.919 28 R HA 0.544 4.884 4.340 0.000 0.000 0.271 28 R C 0.610 176.925 176.300 0.024 0.000 0.995 28 R CA 0.975 57.093 56.100 0.029 0.000 1.158 28 R CB -0.531 29.789 30.300 0.033 0.000 1.071 28 R HN 1.095 nan 8.270 nan 0.000 0.476 29 S N -1.404 114.306 115.700 0.016 0.000 2.677 29 S HA 0.795 5.265 4.470 0.000 0.000 0.304 29 S C -0.861 173.744 174.600 0.008 0.000 1.108 29 S CA -0.496 57.710 58.200 0.010 0.000 0.944 29 S CB 2.102 65.307 63.200 0.007 0.000 1.127 29 S HN 0.704 nan 8.310 nan 0.000 0.511 30 V N 1.067 120.983 119.914 0.004 0.000 3.007 30 V HA 0.693 4.813 4.120 0.000 0.000 0.311 30 V C -1.214 174.889 176.094 0.016 0.000 1.120 30 V CA -0.681 61.627 62.300 0.012 0.000 0.980 30 V CB 2.106 33.931 31.823 0.004 0.000 1.033 30 V HN 0.676 nan 8.190 nan 0.000 0.429 31 V N 2.750 122.679 119.914 0.025 0.000 2.569 31 V HA 0.604 4.724 4.120 0.000 0.000 0.301 31 V C -0.662 175.432 176.094 -0.000 0.000 1.044 31 V CA -0.565 61.747 62.300 0.019 0.000 0.874 31 V CB 1.839 33.671 31.823 0.015 0.000 1.002 31 V HN 0.593 nan 8.190 nan 0.000 0.424 32 V N 5.966 125.866 119.914 -0.024 0.000 2.628 32 V HA 0.780 4.900 4.120 0.000 0.000 0.306 32 V C -0.532 175.518 176.094 -0.073 0.000 1.045 32 V CA -0.572 61.632 62.300 -0.162 0.000 0.905 32 V CB 1.731 33.422 31.823 -0.220 0.000 0.997 32 V HN 0.835 nan 8.190 nan 0.000 0.436 33 L N 1.504 122.641 121.223 -0.144 0.000 2.469 33 L HA 0.822 5.162 4.340 0.000 0.000 0.256 33 L C -0.386 176.352 176.870 -0.221 0.000 1.006 33 L CA -0.533 54.227 54.840 -0.134 0.000 0.832 33 L CB 1.670 43.876 42.059 0.245 0.000 1.421 33 L HN 0.402 nan 8.230 nan 0.000 0.410 34 T N 2.206 116.456 114.554 -0.507 0.000 2.799 34 T HA 0.764 5.114 4.350 0.000 0.000 0.286 34 T C -0.495 174.176 174.700 -0.048 0.000 0.973 34 T CA 0.136 62.053 62.100 -0.305 0.000 1.035 34 T CB 0.478 69.102 68.868 -0.407 0.000 0.932 34 T HN 0.670 nan 8.240 nan 0.000 0.469 35 F N 0.677 120.528 119.950 -0.165 0.000 3.754 35 F HA 0.731 5.258 4.527 0.000 0.000 0.316 35 F C 1.544 177.315 175.800 -0.049 0.000 1.326 35 F CA -0.729 57.225 58.000 -0.078 0.000 0.958 35 F CB -0.231 38.748 39.000 -0.034 0.000 1.703 35 F HN 0.371 nan 8.300 nan 0.000 0.497 36 R N 0.442 120.996 120.500 0.089 0.000 2.052 36 R HA 0.052 4.392 4.340 0.000 0.000 0.226 36 R C 1.378 177.450 176.300 -0.381 0.000 1.145 36 R CA 2.132 58.191 56.100 -0.069 0.000 0.952 36 R CB -2.092 28.308 30.300 0.166 0.000 0.847 36 R HN 0.749 nan 8.270 nan 0.000 0.431 37 D N -1.269 118.709 120.400 -0.703 0.000 2.144 37 D HA 0.073 4.713 4.640 0.000 0.000 0.200 37 D C 1.404 177.331 176.300 -0.622 0.000 0.978 37 D CA 2.180 55.856 54.000 -0.540 0.000 0.833 37 D CB 0.288 40.906 40.800 -0.303 0.000 0.961 37 D HN 0.637 nan 8.370 nan 0.000 0.470 38 G N -1.388 106.767 108.800 -1.075 0.000 3.358 38 G HA2 0.138 4.098 3.960 0.000 0.000 0.106 38 G HA3 0.138 4.098 3.960 0.000 0.000 0.106 38 G C -0.867 173.751 174.900 -0.471 0.000 1.614 38 G CA 0.131 44.893 45.100 -0.562 0.000 1.046 38 G HN 0.126 nan 8.290 nan 0.000 0.320 39 V N 1.001 120.753 119.914 -0.269 0.000 2.891 39 V HA 0.674 4.794 4.120 0.000 0.000 0.304 39 V C -1.606 174.546 176.094 0.096 0.000 1.171 39 V CA -0.540 61.720 62.300 -0.067 0.000 0.943 39 V CB 2.167 33.915 31.823 -0.125 0.000 1.037 39 V HN 0.725 nan 8.190 nan 0.000 0.427 40 L N 4.529 125.777 121.223 0.041 0.000 2.341 40 L HA 0.745 5.085 4.340 0.000 0.000 0.278 40 L C -1.361 175.328 176.870 -0.302 0.000 1.005 40 L CA 0.020 54.852 54.840 -0.013 0.000 0.818 40 L CB 1.459 43.506 42.059 -0.020 0.000 1.259 40 L HN 0.486 nan 8.230 nan 0.000 0.418 41 F N 5.178 125.147 119.950 0.032 0.000 2.347 41 F HA 0.583 5.110 4.527 0.000 0.000 0.366 41 F C -0.308 175.490 175.800 -0.003 0.000 1.107 41 F CA -0.673 57.338 58.000 0.018 0.000 1.058 41 F CB 1.565 40.581 39.000 0.027 0.000 1.236 41 F HN 0.106 nan 8.300 nan 0.000 0.456 42 V N 2.910 122.896 119.914 0.119 0.000 2.483 42 V HA 0.900 5.020 4.120 0.000 0.000 0.297 42 V C -0.419 175.716 176.094 0.069 0.000 1.027 42 V CA -0.852 61.491 62.300 0.071 0.000 0.855 42 V CB 1.351 33.186 31.823 0.019 0.000 0.995 42 V HN 0.822 nan 8.190 nan 0.000 0.424 43 A N 2.874 125.733 122.820 0.065 0.000 2.517 43 A HA 0.789 5.109 4.320 0.000 0.000 0.297 43 A C -0.072 177.537 177.584 0.041 0.000 1.050 43 A CA -0.108 51.958 52.037 0.049 0.000 0.694 43 A CB 1.424 20.456 19.000 0.053 0.000 1.277 43 A HN 1.198 nan 8.150 nan 0.000 0.400 44 E N 1.424 121.643 120.200 0.030 0.000 2.175 44 E HA 0.266 4.616 4.350 0.000 0.000 0.247 44 E C -0.320 176.302 176.600 0.037 0.000 1.259 44 E CA 0.478 56.895 56.400 0.028 0.000 0.969 44 E CB -0.456 29.257 29.700 0.022 0.000 1.051 44 E HN 0.605 nan 8.360 nan 0.000 0.448 45 N N 3.381 122.106 118.700 0.042 0.000 2.682 45 N HA 0.267 5.007 4.740 0.000 0.000 0.252 45 N C -1.696 173.838 175.510 0.040 0.000 1.081 45 N CA -2.151 50.929 53.050 0.050 0.000 0.844 45 N CB 2.007 40.541 38.487 0.079 0.000 1.167 45 N HN 0.179 nan 8.380 nan 0.000 0.523 46 P HA -0.105 nan 4.420 nan 0.000 0.219 46 P C 0.369 177.677 177.300 0.013 0.000 1.146 46 P CA 0.538 63.648 63.100 0.016 0.000 0.808 46 P CB 0.275 31.980 31.700 0.008 0.000 0.779 47 S N 0.058 115.762 115.700 0.007 0.000 2.560 47 S HA 0.100 4.570 4.470 0.000 0.000 0.284 47 S C 1.534 176.146 174.600 0.020 0.000 1.327 47 S CA 0.397 58.593 58.200 -0.008 0.000 1.055 47 S CB 0.165 63.336 63.200 -0.047 0.000 0.868 47 S HN 0.329 nan 8.310 nan 0.000 0.506 48 T N 1.966 116.525 114.554 0.008 0.000 3.051 48 T HA 0.322 4.672 4.350 0.000 0.000 0.255 48 T C 1.320 176.029 174.700 0.016 0.000 1.085 48 T CA 0.519 62.635 62.100 0.027 0.000 1.109 48 T CB -0.039 68.840 68.868 0.017 0.000 0.921 48 T HN 0.622 nan 8.240 nan 0.000 0.488 49 A N 1.238 124.034 122.820 -0.040 0.000 2.026 49 A HA 0.569 4.889 4.320 0.000 0.000 0.201 49 A C 0.853 178.291 177.584 -0.244 0.000 1.318 49 A CA -0.271 51.701 52.037 -0.108 0.000 0.857 49 A CB 0.109 19.065 19.000 -0.072 0.000 0.939 49 A HN 0.490 nan 8.150 nan 0.000 0.476 50 L N 2.930 124.041 121.223 -0.186 0.000 2.261 50 L HA 0.375 4.715 4.340 0.000 0.000 0.289 50 L C -0.154 176.678 176.870 -0.063 0.000 1.059 50 L CA -0.941 53.783 54.840 -0.193 0.000 0.816 50 L CB 0.096 41.934 42.059 -0.368 0.000 1.191 50 L HN 0.298 nan 8.230 nan 0.000 0.431 51 H N 2.859 122.020 119.070 0.151 0.000 2.529 51 H HA 0.327 4.883 4.556 0.000 0.000 0.366 51 H C 0.711 176.197 175.328 0.264 0.000 1.572 51 H CA 0.077 56.228 56.048 0.173 0.000 1.454 51 H CB 0.679 30.545 29.762 0.174 0.000 1.613 51 H HN 0.577 nan 8.280 nan 0.000 0.604 52 K N -0.255 120.353 120.400 0.347 0.000 2.585 52 K HA 0.446 4.766 4.320 0.000 0.000 0.210 52 K C -0.165 176.510 176.600 0.124 0.000 1.294 52 K CA 0.231 56.642 56.287 0.207 0.000 1.025 52 K CB 0.240 32.792 32.500 0.087 0.000 1.076 52 K HN 0.266 nan 8.250 nan 0.000 0.613 53 V N 0.900 120.918 119.914 0.174 0.000 2.760 53 V HA 0.788 4.908 4.120 0.000 0.000 0.309 53 V C -0.766 175.433 176.094 0.175 0.000 1.077 53 V CA -0.501 61.852 62.300 0.089 0.000 0.910 53 V CB 1.655 33.453 31.823 -0.042 0.000 1.008 53 V HN 0.386 nan 8.190 nan 0.000 0.424 54 S N 2.402 118.178 115.700 0.126 0.000 2.588 54 S HA 0.526 4.996 4.470 0.000 0.000 0.275 54 S C -0.947 173.233 174.600 -0.701 0.000 1.130 54 S CA -0.650 57.482 58.200 -0.114 0.000 0.855 54 S CB 1.992 65.176 63.200 -0.027 0.000 1.116 54 S HN 0.932 nan 8.310 nan 0.000 0.472 55 E N 1.506 120.866 120.200 -1.399 0.000 2.299 55 E HA 0.439 4.789 4.350 0.000 0.000 0.272 55 E C 0.850 177.168 176.600 -0.470 0.000 1.043 55 E CA 0.024 55.574 56.400 -1.417 0.000 0.895 55 E CB 0.806 29.849 29.700 -1.094 0.000 1.011 55 E HN 0.683 nan 8.360 nan 0.000 0.432 56 L N 4.888 125.995 121.223 -0.193 0.000 2.357 56 L HA 0.210 4.550 4.340 0.000 0.000 0.211 56 L C 0.469 177.425 176.870 0.143 0.000 1.075 56 L CA 0.889 55.724 54.840 -0.008 0.000 0.830 56 L CB -0.768 41.368 42.059 0.127 0.000 0.996 56 L HN 0.771 nan 8.230 nan 0.000 0.467 57 Y N -2.317 117.951 120.300 -0.054 0.000 2.963 57 Y HA 0.396 4.946 4.550 0.000 0.000 0.322 57 Y C 0.581 176.486 175.900 0.008 0.000 1.553 57 Y CA -0.693 57.396 58.100 -0.018 0.000 1.098 57 Y CB -0.023 38.447 38.460 0.017 0.000 2.098 57 Y HN 0.029 nan 8.280 nan 0.000 0.413 58 D N 0.360 120.474 120.400 -0.476 0.000 2.087 58 D HA -0.079 4.561 4.640 0.000 0.000 0.192 58 D C 0.694 176.987 176.300 -0.012 0.000 0.993 58 D CA 1.740 55.566 54.000 -0.290 0.000 0.828 58 D CB 0.142 40.734 40.800 -0.347 0.000 0.968 58 D HN 0.226 nan 8.370 nan 0.000 0.448 59 R N -0.078 120.482 120.500 0.099 0.000 2.767 59 R HA 0.381 4.721 4.340 0.000 0.000 0.377 59 R C -0.472 175.949 176.300 0.200 0.000 1.151 59 R CA -0.209 55.974 56.100 0.137 0.000 1.046 59 R CB 0.346 30.717 30.300 0.117 0.000 1.404 59 R HN 0.164 nan 8.270 nan 0.000 0.580 60 L N -0.600 120.759 121.223 0.228 0.000 2.431 60 L HA 0.727 5.067 4.340 0.000 0.000 0.266 60 L C 0.179 177.196 176.870 0.246 0.000 0.978 60 L CA -1.008 53.987 54.840 0.259 0.000 0.822 60 L CB 2.555 44.777 42.059 0.272 0.000 1.310 60 L HN 0.118 nan 8.230 nan 0.000 0.409 61 G N 1.309 110.306 108.800 0.329 0.000 2.519 61 G HA2 0.721 4.681 3.960 0.000 0.000 0.307 61 G HA3 0.721 4.681 3.960 0.000 0.000 0.307 61 G C -2.112 172.970 174.900 0.302 0.000 1.266 61 G CA -0.372 44.899 45.100 0.286 0.000 0.970 61 G HN 0.341 nan 8.290 nan 0.000 0.481 62 F N 0.949 120.838 119.950 -0.101 0.000 2.578 62 F HA 0.825 5.352 4.527 0.000 0.000 0.311 62 F C -0.592 175.140 175.800 -0.113 0.000 1.094 62 F CA -0.919 57.067 58.000 -0.023 0.000 0.923 62 F CB 2.269 41.278 39.000 0.015 0.000 1.230 62 F HN 0.905 nan 8.300 nan 0.000 0.450 63 A N 3.488 125.898 122.820 -0.683 0.000 2.540 63 A HA 0.928 5.248 4.320 0.000 0.000 0.297 63 A C -1.828 175.306 177.584 -0.749 0.000 1.056 63 A CA 0.002 51.736 52.037 -0.505 0.000 0.700 63 A CB 0.986 19.961 19.000 -0.041 0.000 1.280 63 A HN 1.826 nan 8.150 nan 0.000 0.398 64 A N 0.404 122.794 122.820 -0.716 0.000 2.548 64 A HA 1.020 5.340 4.320 0.000 0.000 0.282 64 A C -0.615 176.617 177.584 -0.588 0.000 1.288 64 A CA -0.120 51.524 52.037 -0.655 0.000 0.748 64 A CB 0.992 19.587 19.000 -0.675 0.000 1.339 64 A HN 2.422 nan 8.150 nan 0.000 0.475 65 V N -3.904 115.762 119.914 -0.413 0.000 3.023 65 V HA 0.888 5.008 4.120 0.000 0.000 0.294 65 V C -0.089 176.113 176.094 0.179 0.000 1.324 65 V CA 0.205 62.423 62.300 -0.137 0.000 0.979 65 V CB 0.781 32.577 31.823 -0.045 0.000 1.093 65 V HN 2.796 nan 8.190 nan 0.000 0.434 66 G N 1.030 110.048 108.800 0.364 0.000 2.247 66 G HA2 0.554 4.514 3.960 0.000 0.000 0.229 66 G HA3 0.554 4.514 3.960 0.000 0.000 0.229 66 G C -0.300 174.798 174.900 0.329 0.000 1.345 66 G CA 0.220 45.511 45.100 0.318 0.000 1.100 66 G HN 1.868 nan 8.290 nan 0.000 0.473 67 K N -0.704 119.771 120.400 0.126 0.000 2.368 67 K HA 0.579 4.899 4.320 0.000 0.000 0.282 67 K C 0.846 177.273 176.600 -0.289 0.000 1.035 67 K CA 0.484 56.755 56.287 -0.026 0.000 0.973 67 K CB 0.337 32.771 32.500 -0.110 0.000 0.957 67 K HN 1.394 nan 8.250 nan 0.000 0.474 68 Y N 3.322 123.336 120.300 -0.477 0.000 1.974 68 Y HA -0.423 4.127 4.550 0.000 0.000 0.255 68 Y C 2.387 177.708 175.900 -0.965 0.000 1.125 68 Y CA 3.304 60.814 58.100 -0.983 0.000 1.085 68 Y CB -0.375 37.871 38.460 -0.355 0.000 0.957 68 Y HN 0.965 nan 8.280 nan 0.000 0.484 69 N N 0.584 118.950 118.700 -0.558 0.000 2.112 69 N HA -0.333 4.407 4.740 0.000 0.000 0.200 69 N C 1.622 176.830 175.510 -0.504 0.000 1.011 69 N CA 2.519 55.252 53.050 -0.528 0.000 0.891 69 N CB -1.160 37.165 38.487 -0.270 0.000 1.060 69 N HN 0.681 nan 8.380 nan 0.000 0.478 70 E N 0.217 120.114 120.200 -0.505 0.000 2.058 70 E HA -0.165 4.185 4.350 0.000 0.000 0.194 70 E C 1.939 178.480 176.600 -0.098 0.000 0.997 70 E CA 1.851 57.944 56.400 -0.511 0.000 0.801 70 E CB -0.322 28.874 29.700 -0.839 0.000 0.746 70 E HN 0.703 nan 8.360 nan 0.000 0.450 71 F N 0.693 120.672 119.950 0.048 0.000 2.512 71 F HA 0.150 4.677 4.527 0.000 0.000 0.296 71 F C 1.966 177.864 175.800 0.162 0.000 1.110 71 F CA 0.662 58.783 58.000 0.200 0.000 1.446 71 F CB -0.614 38.520 39.000 0.224 0.000 1.092 71 F HN -0.129 nan 8.300 nan 0.000 0.554 72 E N 1.559 121.672 120.200 -0.146 0.000 2.070 72 E HA -0.242 4.108 4.350 0.000 0.000 0.197 72 E C 1.694 178.271 176.600 -0.039 0.000 1.004 72 E CA 2.057 58.355 56.400 -0.170 0.000 0.805 72 E CB -0.529 28.744 29.700 -0.712 0.000 0.744 72 E HN 0.425 nan 8.360 nan 0.000 0.451 73 N N -0.116 118.567 118.700 -0.028 0.000 1.997 73 N HA -0.153 4.587 4.740 0.000 0.000 0.198 73 N C 1.788 177.373 175.510 0.125 0.000 1.063 73 N CA 1.850 54.931 53.050 0.052 0.000 0.860 73 N CB -0.554 38.016 38.487 0.138 0.000 1.063 73 N HN 0.157 nan 8.380 nan 0.000 0.424 74 L N 0.483 121.872 121.223 0.278 0.000 2.151 74 L HA -0.269 4.071 4.340 0.000 0.000 0.215 74 L C 2.606 179.670 176.870 0.324 0.000 1.084 74 L CA 1.155 56.250 54.840 0.426 0.000 0.764 74 L CB -0.406 42.016 42.059 0.606 0.000 0.891 74 L HN 0.263 nan 8.230 nan 0.000 0.435 75 R N 0.577 121.120 120.500 0.072 0.000 2.070 75 R HA -0.135 4.205 4.340 0.000 0.000 0.227 75 R C 2.457 178.596 176.300 -0.269 0.000 1.147 75 R CA 1.653 57.442 56.100 -0.518 0.000 0.924 75 R CB -0.278 29.807 30.300 -0.358 0.000 0.827 75 R HN 0.323 nan 8.270 nan 0.000 0.431 76 R N 0.083 120.505 120.500 -0.131 0.000 2.112 76 R HA -0.176 4.164 4.340 0.000 0.000 0.242 76 R C 2.258 178.508 176.300 -0.083 0.000 1.137 76 R CA 1.800 57.844 56.100 -0.095 0.000 0.944 76 R CB -0.710 29.554 30.300 -0.060 0.000 0.857 76 R HN 0.320 nan 8.270 nan 0.000 0.435 77 A N 0.712 123.497 122.820 -0.058 0.000 2.131 77 A HA -0.103 4.217 4.320 0.000 0.000 0.220 77 A C 2.227 179.728 177.584 -0.139 0.000 1.158 77 A CA 1.791 53.780 52.037 -0.080 0.000 0.665 77 A CB -0.774 18.185 19.000 -0.068 0.000 0.795 77 A HN 0.536 nan 8.150 nan 0.000 0.460 78 G N -0.026 108.684 108.800 -0.149 0.000 2.439 78 G HA2 0.011 3.971 3.960 0.000 0.000 0.212 78 G HA3 0.011 3.971 3.960 0.000 0.000 0.212 78 G C 1.386 176.236 174.900 -0.083 0.000 1.199 78 G CA 0.682 45.685 45.100 -0.162 0.000 0.807 78 G HN 0.292 nan 8.290 nan 0.000 0.537 79 I N 1.207 121.720 120.570 -0.095 0.000 2.161 79 I HA -0.238 3.932 4.170 0.000 0.000 0.246 79 I C 2.848 178.935 176.117 -0.050 0.000 1.048 79 I CA 1.195 62.459 61.300 -0.061 0.000 1.314 79 I CB -1.305 36.650 38.000 -0.075 0.000 1.014 79 I HN 0.026 nan 8.210 nan 0.000 0.418 80 V N 0.311 120.189 119.914 -0.060 0.000 2.229 80 V HA -0.301 3.819 4.120 0.000 0.000 0.243 80 V C 2.547 178.599 176.094 -0.070 0.000 1.042 80 V CA 2.239 64.505 62.300 -0.058 0.000 1.000 80 V CB -1.001 30.792 31.823 -0.050 0.000 0.637 80 V HN 0.453 nan 8.190 nan 0.000 0.446 81 H N 0.433 119.414 119.070 -0.149 0.000 2.501 81 H HA -0.203 4.353 4.556 0.000 0.000 0.296 81 H C 1.911 177.132 175.328 -0.178 0.000 1.115 81 H CA 1.867 57.819 56.048 -0.160 0.000 1.242 81 H CB -0.107 29.529 29.762 -0.211 0.000 1.363 81 H HN 0.422 nan 8.280 nan 0.000 0.537 82 A N 0.003 122.661 122.820 -0.270 0.000 1.850 82 A HA -0.082 4.238 4.320 0.000 0.000 0.212 82 A C 2.224 179.509 177.584 -0.498 0.000 1.208 82 A CA 1.115 52.856 52.037 -0.494 0.000 0.609 82 A CB -0.418 18.281 19.000 -0.501 0.000 0.860 82 A HN 0.454 nan 8.150 nan 0.000 0.448 83 D N -0.350 119.915 120.400 -0.224 0.000 2.149 83 D HA -0.187 4.453 4.640 0.000 0.000 0.194 83 D C 1.987 178.263 176.300 -0.039 0.000 1.001 83 D CA 1.324 55.317 54.000 -0.011 0.000 0.849 83 D CB -0.283 40.531 40.800 0.023 0.000 0.939 83 D HN 0.199 nan 8.370 nan 0.000 0.449 84 M N 0.211 119.743 119.600 -0.112 0.000 2.073 84 M HA -0.174 4.306 4.480 0.000 0.000 0.258 84 M C 2.262 178.533 176.300 -0.048 0.000 1.070 84 M CA 1.522 56.773 55.300 -0.081 0.000 1.103 84 M CB -0.827 31.694 32.600 -0.133 0.000 1.321 84 M HN 0.004 nan 8.290 nan 0.000 0.405 85 R N -0.808 119.602 120.500 -0.150 0.000 2.115 85 R HA -0.080 4.260 4.340 0.000 0.000 0.230 85 R C 2.339 178.695 176.300 0.094 0.000 1.111 85 R CA 1.213 57.311 56.100 -0.003 0.000 0.976 85 R CB -0.719 29.494 30.300 -0.144 0.000 0.870 85 R HN 0.554 nan 8.270 nan 0.000 0.445 86 G N 0.096 108.904 108.800 0.013 0.000 2.433 86 G HA2 -0.336 3.624 3.960 0.000 0.000 0.216 86 G HA3 -0.336 3.624 3.960 0.000 0.000 0.216 86 G C 1.205 176.215 174.900 0.183 0.000 1.186 86 G CA 0.737 45.938 45.100 0.169 0.000 0.779 86 G HN 0.319 nan 8.290 nan 0.000 0.543 87 Y N 1.471 121.791 120.300 0.033 0.000 2.114 87 Y HA -0.101 4.449 4.550 0.000 0.000 0.284 87 Y C 3.204 179.073 175.900 -0.052 0.000 1.143 87 Y CA 1.857 59.956 58.100 -0.003 0.000 1.135 87 Y CB -0.564 37.881 38.460 -0.024 0.000 0.980 87 Y HN 0.241 nan 8.280 nan 0.000 0.499 88 S N -1.313 114.375 115.700 -0.021 0.000 2.383 88 S HA -0.180 4.290 4.470 0.000 0.000 0.229 88 S C 1.111 175.442 174.600 -0.448 0.000 1.030 88 S CA 1.884 59.905 58.200 -0.298 0.000 1.002 88 S CB -0.303 62.670 63.200 -0.378 0.000 0.829 88 S HN 0.570 nan 8.310 nan 0.000 0.467 89 Y N -0.474 119.789 120.300 -0.061 0.000 3.057 89 Y HA 0.533 5.083 4.550 0.000 0.000 0.148 89 Y C -0.103 175.771 175.900 -0.043 0.000 0.877 89 Y CA -0.497 57.570 58.100 -0.055 0.000 1.833 89 Y CB 0.383 38.819 38.460 -0.041 0.000 1.278 89 Y HN 0.118 nan 8.280 nan 0.000 0.357 90 D N -1.133 119.395 120.400 0.214 0.000 2.871 90 D HA 0.262 4.902 4.640 0.000 0.000 0.209 90 D C 0.006 176.390 176.300 0.140 0.000 1.292 90 D CA -0.477 53.596 54.000 0.123 0.000 0.869 90 D CB 1.362 42.211 40.800 0.083 0.000 1.663 90 D HN 0.196 nan 8.370 nan 0.000 0.557 91 R N 1.803 122.407 120.500 0.173 0.000 2.178 91 R HA -0.266 4.074 4.340 0.000 0.000 0.257 91 R C 2.097 178.531 176.300 0.223 0.000 1.163 91 R CA 2.116 58.385 56.100 0.282 0.000 0.981 91 R CB -0.656 29.750 30.300 0.177 0.000 0.878 91 R HN 0.468 nan 8.270 nan 0.000 0.454 92 R N 1.785 122.357 120.500 0.120 0.000 2.303 92 R HA -0.130 4.210 4.340 0.000 0.000 0.225 92 R C 1.314 177.651 176.300 0.061 0.000 1.114 92 R CA 1.952 58.100 56.100 0.080 0.000 1.007 92 R CB -0.876 29.453 30.300 0.047 0.000 0.861 92 R HN 0.405 nan 8.270 nan 0.000 0.471 93 D N -0.770 119.662 120.400 0.053 0.000 2.379 93 D HA 0.111 4.751 4.640 0.000 0.000 0.208 93 D C -0.362 175.919 176.300 -0.032 0.000 1.065 93 D CA 0.108 54.096 54.000 -0.019 0.000 0.848 93 D CB 0.628 41.367 40.800 -0.101 0.000 0.949 93 D HN 0.221 nan 8.370 nan 0.000 0.509 94 V N 2.388 122.313 119.914 0.018 0.000 2.479 94 V HA 0.122 4.242 4.120 0.000 0.000 0.281 94 V C 1.093 177.197 176.094 0.015 0.000 1.031 94 V CA 0.281 62.539 62.300 -0.070 0.000 1.038 94 V CB 0.893 32.562 31.823 -0.258 0.000 0.981 94 V HN 0.198 nan 8.190 nan 0.000 0.478 95 T N 2.044 116.592 114.554 -0.011 0.000 2.718 95 T HA 0.620 4.970 4.350 0.000 0.000 0.267 95 T C 1.114 175.843 174.700 0.048 0.000 0.957 95 T CA 0.088 62.210 62.100 0.037 0.000 1.025 95 T CB 1.682 70.561 68.868 0.019 0.000 1.355 95 T HN 0.541 nan 8.240 nan 0.000 0.572 96 G N -0.458 108.384 108.800 0.071 0.000 2.486 96 G HA2 0.019 3.979 3.960 0.000 0.000 0.210 96 G HA3 0.019 3.979 3.960 0.000 0.000 0.210 96 G C 1.565 176.360 174.900 -0.175 0.000 1.168 96 G CA 0.500 45.640 45.100 0.066 0.000 0.820 96 G HN 0.793 nan 8.290 nan 0.000 0.544 97 R N 0.928 121.314 120.500 -0.190 0.000 2.117 97 R HA -0.104 4.236 4.340 0.000 0.000 0.243 97 R C 2.554 178.716 176.300 -0.230 0.000 1.143 97 R CA 2.134 58.028 56.100 -0.343 0.000 0.968 97 R CB -0.392 29.858 30.300 -0.084 0.000 0.863 97 R HN 0.310 nan 8.270 nan 0.000 0.444 98 S N 0.558 116.196 115.700 -0.103 0.000 2.354 98 S HA -0.138 4.332 4.470 0.000 0.000 0.219 98 S C 1.792 176.370 174.600 -0.037 0.000 1.035 98 S CA 1.613 59.794 58.200 -0.031 0.000 1.037 98 S CB -0.352 62.862 63.200 0.023 0.000 0.956 98 S HN 0.270 nan 8.310 nan 0.000 0.428 99 L N 1.324 122.548 121.223 0.003 0.000 2.261 99 L HA -0.119 4.221 4.340 0.000 0.000 0.216 99 L C 2.458 179.374 176.870 0.075 0.000 1.114 99 L CA 0.998 55.848 54.840 0.018 0.000 0.777 99 L CB -0.701 41.440 42.059 0.138 0.000 0.910 99 L HN 0.302 nan 8.230 nan 0.000 0.440 100 A N 0.338 123.110 122.820 -0.079 0.000 1.821 100 A HA -0.200 4.120 4.320 0.000 0.000 0.215 100 A C 2.111 179.672 177.584 -0.039 0.000 1.214 100 A CA 1.730 53.693 52.037 -0.123 0.000 0.608 100 A CB -0.741 17.869 19.000 -0.651 0.000 0.862 100 A HN 0.418 nan 8.150 nan 0.000 0.448 101 N N 0.494 119.123 118.700 -0.117 0.000 2.058 101 N HA -0.319 4.421 4.740 0.000 0.000 0.200 101 N C 1.993 177.456 175.510 -0.078 0.000 1.033 101 N CA 2.047 55.052 53.050 -0.076 0.000 0.880 101 N CB -0.871 37.568 38.487 -0.081 0.000 1.069 101 N HN 0.514 nan 8.380 nan 0.000 0.461 102 A N 1.155 123.878 122.820 -0.162 0.000 1.883 102 A HA -0.281 4.039 4.320 0.000 0.000 0.222 102 A C 2.145 179.625 177.584 -0.174 0.000 1.339 102 A CA 2.160 54.018 52.037 -0.298 0.000 0.692 102 A CB -1.620 16.994 19.000 -0.645 0.000 0.845 102 A HN 0.505 nan 8.150 nan 0.000 0.467 103 Y N -0.440 119.791 120.300 -0.116 0.000 2.151 103 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 103 Y C 2.990 178.865 175.900 -0.042 0.000 1.166 103 Y CA 1.192 59.266 58.100 -0.045 0.000 1.163 103 Y CB -0.394 38.079 38.460 0.021 0.000 0.974 103 Y HN 0.421 nan 8.280 nan 0.000 0.511 104 A N -0.126 122.764 122.820 0.117 0.000 1.865 104 A HA -0.331 3.989 4.320 0.000 0.000 0.217 104 A C 2.154 179.742 177.584 0.007 0.000 1.191 104 A CA 2.109 54.169 52.037 0.038 0.000 0.623 104 A CB -0.955 18.049 19.000 0.008 0.000 0.826 104 A HN 0.558 nan 8.150 nan 0.000 0.444 105 Q N -1.054 118.736 119.800 -0.016 0.000 2.084 105 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 105 Q C 2.118 178.101 176.000 -0.029 0.000 0.978 105 Q CA 2.077 57.861 55.803 -0.032 0.000 0.844 105 Q CB -0.282 28.423 28.738 -0.056 0.000 0.898 105 Q HN 0.647 nan 8.270 nan 0.000 0.426 106 T N 1.490 116.025 114.554 -0.033 0.000 2.652 106 T HA -0.148 4.202 4.350 0.000 0.000 0.267 106 T C 1.872 176.553 174.700 -0.031 0.000 1.039 106 T CA 1.381 63.456 62.100 -0.042 0.000 1.153 106 T CB -0.256 68.590 68.868 -0.036 0.000 0.863 106 T HN 0.231 nan 8.240 nan 0.000 0.428 107 L N 0.585 121.820 121.223 0.019 0.000 2.027 107 L HA 0.016 4.356 4.340 0.000 0.000 0.206 107 L C 3.073 179.975 176.870 0.052 0.000 1.074 107 L CA 1.324 56.181 54.840 0.029 0.000 0.745 107 L CB -1.119 40.984 42.059 0.073 0.000 0.898 107 L HN 0.371 nan 8.230 nan 0.000 0.433 108 G N -0.518 108.295 108.800 0.022 0.000 2.505 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 108 G C 1.551 176.504 174.900 0.087 0.000 1.145 108 G CA 1.630 46.749 45.100 0.031 0.000 0.761 108 G HN 0.333 nan 8.290 nan 0.000 0.571 109 T N 1.185 115.762 114.554 0.039 0.000 2.732 109 T HA 0.002 4.352 4.350 0.000 0.000 0.261 109 T C 2.396 177.114 174.700 0.030 0.000 1.040 109 T CA 0.950 63.065 62.100 0.026 0.000 1.145 109 T CB -0.196 68.665 68.868 -0.012 0.000 0.866 109 T HN 0.254 nan 8.240 nan 0.000 0.427 110 I N 0.628 121.193 120.570 -0.009 0.000 2.091 110 I HA -0.262 3.908 4.170 0.000 0.000 0.240 110 I C 2.163 178.313 176.117 0.055 0.000 1.046 110 I CA 1.720 62.995 61.300 -0.042 0.000 1.306 110 I CB -0.515 37.365 38.000 -0.199 0.000 1.018 110 I HN 0.109 nan 8.210 nan 0.000 0.404 111 F N 1.709 121.663 119.950 0.007 0.000 2.087 111 F HA -0.341 4.186 4.527 0.000 0.000 0.299 111 F C 2.627 178.452 175.800 0.042 0.000 1.100 111 F CA 2.517 60.551 58.000 0.057 0.000 1.226 111 F CB -0.702 38.323 39.000 0.042 0.000 0.983 111 F HN 0.041 nan 8.300 nan 0.000 0.479 112 T N -1.040 113.571 114.554 0.095 0.000 2.904 112 T HA -0.084 4.266 4.350 0.000 0.000 0.267 112 T C 1.580 176.258 174.700 -0.036 0.000 1.059 112 T CA 1.682 63.793 62.100 0.019 0.000 1.137 112 T CB -0.109 68.806 68.868 0.079 0.000 0.879 112 T HN 0.402 nan 8.240 nan 0.000 0.467 113 E N -0.118 120.067 120.200 -0.026 0.000 2.354 113 E HA 0.169 4.519 4.350 0.000 0.000 0.203 113 E C 0.709 177.292 176.600 -0.028 0.000 0.841 113 E CA -0.271 56.113 56.400 -0.027 0.000 1.046 113 E CB 0.242 29.933 29.700 -0.014 0.000 1.040 113 E HN 0.157 nan 8.360 nan 0.000 0.504 114 Q N 2.194 121.982 119.800 -0.021 0.000 2.394 114 Q HA -0.055 4.285 4.340 0.000 0.000 0.303 114 Q C -1.645 174.353 176.000 -0.003 0.000 1.117 114 Q CA -0.314 55.491 55.803 0.003 0.000 0.966 114 Q CB 0.539 29.298 28.738 0.035 0.000 1.275 114 Q HN -0.031 nan 8.270 nan 0.000 0.429 115 P HA -0.139 nan 4.420 nan 0.000 0.220 115 P C -0.610 176.691 177.300 0.001 0.000 1.148 115 P CA 1.397 64.498 63.100 0.001 0.000 0.803 115 P CB 0.365 32.071 31.700 0.011 0.000 0.782 116 K N 0.421 120.842 120.400 0.035 0.000 2.507 116 K HA 0.355 4.675 4.320 0.000 0.000 0.251 116 K C -2.746 173.923 176.600 0.115 0.000 0.943 116 K CA -2.530 53.784 56.287 0.045 0.000 0.794 116 K CB 2.636 35.164 32.500 0.048 0.000 1.188 116 K HN -0.203 nan 8.250 nan 0.000 0.428 117 P HA -0.036 nan 4.420 nan 0.000 0.271 117 P C -0.927 176.604 177.300 0.386 0.000 1.244 117 P CA -0.153 63.083 63.100 0.226 0.000 0.793 117 P CB 0.400 32.222 31.700 0.204 0.000 0.984 118 Y N 0.118 120.547 120.300 0.215 0.000 2.383 118 Y HA 0.136 4.686 4.550 0.000 0.000 0.344 118 Y C 1.114 177.136 175.900 0.204 0.000 0.986 118 Y CA -0.238 57.973 58.100 0.185 0.000 1.175 118 Y CB 0.119 38.694 38.460 0.191 0.000 1.152 118 Y HN 0.348 nan 8.280 nan 0.000 0.511 119 E N 3.452 123.746 120.200 0.157 0.000 2.053 119 E HA 0.281 4.631 4.350 0.000 0.000 0.297 119 E C -0.992 175.707 176.600 0.165 0.000 1.173 119 E CA -0.031 56.432 56.400 0.105 0.000 1.219 119 E CB 0.053 29.770 29.700 0.029 0.000 1.103 119 E HN 0.216 nan 8.360 nan 0.000 0.476 120 V N 1.219 121.290 119.914 0.262 0.000 2.932 120 V HA 0.541 4.661 4.120 0.000 0.000 0.307 120 V C -0.337 175.908 176.094 0.252 0.000 1.147 120 V CA -0.813 61.661 62.300 0.290 0.000 0.951 120 V CB 2.040 34.092 31.823 0.382 0.000 1.031 120 V HN 0.447 nan 8.190 nan 0.000 0.426 121 E N 3.672 123.963 120.200 0.152 0.000 2.224 121 E HA 0.848 5.198 4.350 0.000 0.000 0.265 121 E C -1.276 175.297 176.600 -0.045 0.000 0.878 121 E CA -0.433 56.016 56.400 0.080 0.000 0.759 121 E CB 2.097 31.836 29.700 0.066 0.000 1.164 121 E HN 0.679 nan 8.360 nan 0.000 0.414 122 I N 0.661 121.172 120.570 -0.098 0.000 2.646 122 I HA 0.612 4.782 4.170 0.000 0.000 0.299 122 I C -0.473 175.505 176.117 -0.231 0.000 1.036 122 I CA -1.185 59.950 61.300 -0.275 0.000 1.074 122 I CB 2.280 40.062 38.000 -0.363 0.000 1.258 122 I HN 0.707 nan 8.210 nan 0.000 0.430 123 C N 6.585 125.699 119.300 -0.310 0.000 2.381 123 C HA 0.718 5.178 4.460 0.000 0.000 0.328 123 C C -0.682 174.286 174.990 -0.038 0.000 1.190 123 C CA -0.290 58.661 59.018 -0.112 0.000 1.369 123 C CB 0.382 28.101 27.740 -0.035 0.000 2.029 123 C HN 0.533 nan 8.230 nan 0.000 0.448 124 V N 5.946 125.929 119.914 0.116 0.000 2.398 124 V HA 0.806 4.926 4.120 0.000 0.000 0.286 124 V C 0.553 176.842 176.094 0.324 0.000 1.026 124 V CA 0.040 62.492 62.300 0.253 0.000 0.868 124 V CB 1.336 33.320 31.823 0.267 0.000 0.982 124 V HN 1.146 nan 8.190 nan 0.000 0.443 125 A N 3.834 126.872 122.820 0.363 0.000 2.371 125 A HA 0.925 5.245 4.320 0.000 0.000 0.311 125 A C -0.215 177.549 177.584 0.301 0.000 1.068 125 A CA -0.232 51.997 52.037 0.319 0.000 0.744 125 A CB 1.656 20.855 19.000 0.332 0.000 1.239 125 A HN 1.049 nan 8.150 nan 0.000 0.435 126 E N 0.950 121.283 120.200 0.223 0.000 2.218 126 E HA 0.569 4.919 4.350 0.000 0.000 0.263 126 E C -1.445 175.222 176.600 0.112 0.000 0.879 126 E CA -0.696 55.816 56.400 0.187 0.000 0.762 126 E CB 1.624 31.437 29.700 0.189 0.000 1.166 126 E HN 1.027 nan 8.360 nan 0.000 0.415 127 V N 3.060 123.034 119.914 0.100 0.000 2.288 127 V HA 0.570 4.690 4.120 0.000 0.000 0.266 127 V C 1.335 177.447 176.094 0.030 0.000 1.048 127 V CA -0.357 61.964 62.300 0.034 0.000 0.842 127 V CB 0.550 32.384 31.823 0.018 0.000 1.064 127 V HN 1.163 nan 8.190 nan 0.000 0.472 128 G N 4.038 112.849 108.800 0.017 0.000 3.455 128 G HA2 0.097 4.057 3.960 0.000 0.000 0.225 128 G HA3 0.097 4.057 3.960 0.000 0.000 0.225 128 G C 0.846 175.756 174.900 0.017 0.000 1.138 128 G CA 0.447 45.557 45.100 0.016 0.000 0.883 128 G HN 1.206 nan 8.290 nan 0.000 0.527 129 R N -0.134 120.378 120.500 0.021 0.000 3.523 129 R HA 0.405 4.745 4.340 0.000 0.000 0.242 129 R C 1.567 177.871 176.300 0.006 0.000 0.921 129 R CA 1.775 57.886 56.100 0.018 0.000 1.145 129 R CB -0.904 29.406 30.300 0.017 0.000 0.953 129 R HN 2.296 nan 8.270 nan 0.000 0.461 130 V N -1.128 118.788 119.914 0.004 0.000 2.584 130 V HA 0.567 4.687 4.120 0.000 0.000 0.319 130 V C 1.107 177.199 176.094 -0.004 0.000 1.363 130 V CA 1.120 63.419 62.300 -0.001 0.000 1.518 130 V CB -0.318 31.505 31.823 -0.000 0.000 1.514 130 V HN 1.411 nan 8.190 nan 0.000 0.553 131 G N 0.213 109.009 108.800 -0.007 0.000 4.328 131 G HA2 0.222 4.182 3.960 0.000 0.000 0.133 131 G HA3 0.222 4.182 3.960 0.000 0.000 0.133 131 G C 0.724 175.618 174.900 -0.010 0.000 1.397 131 G CA 0.732 45.828 45.100 -0.008 0.000 1.001 131 G HN 1.531 nan 8.290 nan 0.000 0.325 132 S N 2.403 118.099 115.700 -0.007 0.000 2.525 132 S HA 0.233 4.703 4.470 0.000 0.000 0.282 132 S C -1.112 173.480 174.600 -0.013 0.000 1.324 132 S CA 0.697 58.892 58.200 -0.008 0.000 1.025 132 S CB 0.804 64.001 63.200 -0.005 0.000 0.820 132 S HN 0.458 nan 8.310 nan 0.000 0.514 133 P HA 0.256 nan 4.420 nan 0.000 0.243 133 P C -0.209 177.079 177.300 -0.021 0.000 1.668 133 P CA -0.160 62.929 63.100 -0.017 0.000 0.898 133 P CB -0.703 30.989 31.700 -0.013 0.000 1.637 134 K N 0.273 120.660 120.400 -0.022 0.000 2.201 134 K HA 0.653 4.973 4.320 0.000 0.000 0.278 134 K C 0.204 176.781 176.600 -0.038 0.000 1.027 134 K CA -0.494 55.778 56.287 -0.024 0.000 0.909 134 K CB 0.862 33.353 32.500 -0.014 0.000 1.062 134 K HN 0.262 nan 8.250 nan 0.000 0.465 135 A N 4.539 127.330 122.820 -0.048 0.000 2.366 135 A HA 0.614 4.934 4.320 0.000 0.000 0.272 135 A C -1.698 175.839 177.584 -0.079 0.000 1.135 135 A CA -1.292 50.703 52.037 -0.070 0.000 0.804 135 A CB -0.365 18.589 19.000 -0.078 0.000 1.064 135 A HN 0.765 nan 8.150 nan 0.000 0.499 136 P HA 0.058 nan 4.420 nan 0.000 0.271 136 P C -0.619 176.619 177.300 -0.103 0.000 1.212 136 P CA 0.254 63.305 63.100 -0.082 0.000 0.788 136 P CB 0.400 32.034 31.700 -0.110 0.000 0.865 137 Q N 0.187 119.942 119.800 -0.075 0.000 2.397 137 Q HA 0.641 4.981 4.340 0.000 0.000 0.275 137 Q C -1.861 174.050 176.000 -0.148 0.000 1.090 137 Q CA -0.696 55.021 55.803 -0.144 0.000 0.809 137 Q CB 1.307 29.990 28.738 -0.091 0.000 1.362 137 Q HN 0.229 nan 8.270 nan 0.000 0.431 138 L N 3.036 124.083 121.223 -0.293 0.000 2.354 138 L HA 0.608 4.948 4.340 0.000 0.000 0.269 138 L C -1.552 175.091 176.870 -0.380 0.000 1.005 138 L CA -0.395 54.325 54.840 -0.201 0.000 0.819 138 L CB 1.873 43.840 42.059 -0.153 0.000 1.311 138 L HN 0.734 nan 8.230 nan 0.000 0.423 139 Y N 1.347 121.655 120.300 0.012 0.000 2.442 139 Y HA 0.820 5.370 4.550 0.000 0.000 0.344 139 Y C 0.385 176.280 175.900 -0.008 0.000 0.976 139 Y CA -0.760 57.347 58.100 0.011 0.000 1.040 139 Y CB 1.736 40.218 38.460 0.038 0.000 1.228 139 Y HN 0.523 nan 8.280 nan 0.000 0.451 140 R N 2.232 122.814 120.500 0.136 0.000 2.561 140 R HA 0.873 5.213 4.340 0.000 0.000 0.297 140 R C -1.943 174.386 176.300 0.048 0.000 0.969 140 R CA -0.722 55.410 56.100 0.052 0.000 0.879 140 R CB 0.811 31.124 30.300 0.021 0.000 1.178 140 R HN 0.655 nan 8.270 nan 0.000 0.445 141 I N 1.336 121.907 120.570 0.003 0.000 2.466 141 I HA 0.477 4.647 4.170 0.000 0.000 0.289 141 I C 0.758 176.864 176.117 -0.018 0.000 1.026 141 I CA -0.814 60.481 61.300 -0.008 0.000 1.078 141 I CB 2.313 40.311 38.000 -0.003 0.000 1.249 141 I HN 0.752 nan 8.210 nan 0.000 0.429 142 T N 1.492 116.009 114.554 -0.062 0.000 2.909 142 T HA 0.283 4.633 4.350 0.000 0.000 0.289 142 T C 1.274 175.871 174.700 -0.171 0.000 1.005 142 T CA -0.387 61.661 62.100 -0.087 0.000 1.084 142 T CB 0.535 69.257 68.868 -0.245 0.000 0.975 142 T HN 0.640 nan 8.240 nan 0.000 0.509 143 Y N 1.231 121.544 120.300 0.023 0.000 2.374 143 Y HA -0.219 4.331 4.550 0.000 0.000 0.277 143 Y C 1.398 177.302 175.900 0.007 0.000 1.212 143 Y CA 1.599 59.754 58.100 0.092 0.000 1.334 143 Y CB -1.032 37.516 38.460 0.147 0.000 0.970 143 Y HN 0.737 nan 8.280 nan 0.000 0.568 144 D N -0.458 119.402 120.400 -0.900 0.000 2.440 144 D HA 0.191 4.831 4.640 0.000 0.000 0.216 144 D C 1.288 177.289 176.300 -0.499 0.000 1.150 144 D CA 0.300 53.699 54.000 -1.001 0.000 0.832 144 D CB 0.008 39.773 40.800 -1.724 0.000 0.992 144 D HN 0.532 nan 8.370 nan 0.000 0.502 145 G N 0.327 108.953 108.800 -0.291 0.000 2.370 145 G HA2 -0.166 3.794 3.960 0.000 0.000 0.268 145 G HA3 -0.166 3.794 3.960 0.000 0.000 0.268 145 G C -0.360 174.450 174.900 -0.151 0.000 1.122 145 G CA 0.072 45.082 45.100 -0.150 0.000 0.963 145 G HN 0.329 nan 8.290 nan 0.000 0.500 146 S N 0.590 116.191 115.700 -0.164 0.000 2.502 146 S HA 0.809 5.279 4.470 0.000 0.000 0.304 146 S C 0.292 174.861 174.600 -0.051 0.000 1.097 146 S CA -0.744 57.385 58.200 -0.119 0.000 1.045 146 S CB 1.776 64.876 63.200 -0.166 0.000 1.019 146 S HN 0.893 nan 8.310 nan 0.000 0.481 147 I N 0.925 121.491 120.570 -0.008 0.000 2.797 147 I HA 0.903 5.073 4.170 0.000 0.000 0.307 147 I C -0.509 175.641 176.117 0.055 0.000 1.033 147 I CA -1.538 59.794 61.300 0.053 0.000 1.071 147 I CB 0.800 38.864 38.000 0.107 0.000 1.255 147 I HN 0.449 nan 8.210 nan 0.000 0.445 148 V N -0.100 119.862 119.914 0.081 0.000 2.891 148 V HA 0.474 4.594 4.120 0.000 0.000 0.304 148 V C -1.103 174.978 176.094 -0.021 0.000 1.171 148 V CA -0.749 61.569 62.300 0.029 0.000 0.943 148 V CB 1.880 33.705 31.823 0.004 0.000 1.037 148 V HN 0.849 nan 8.190 nan 0.000 0.427 149 D N 1.547 121.895 120.400 -0.087 0.000 2.483 149 D HA 0.278 4.918 4.640 0.000 0.000 0.220 149 D C -0.165 175.988 176.300 -0.245 0.000 1.173 149 D CA -0.022 53.813 54.000 -0.275 0.000 0.964 149 D CB 1.627 42.313 40.800 -0.190 0.000 1.046 149 D HN 0.719 nan 8.370 nan 0.000 0.517 150 E N 1.064 121.109 120.200 -0.257 0.000 2.229 150 E HA 0.091 4.441 4.350 0.000 0.000 0.283 150 E C 0.602 177.048 176.600 -0.257 0.000 1.030 150 E CA -0.212 56.078 56.400 -0.184 0.000 0.836 150 E CB 1.268 30.908 29.700 -0.100 0.000 1.068 150 E HN 0.273 nan 8.360 nan 0.000 0.401 151 Q N 2.412 122.031 119.800 -0.302 0.000 2.392 151 Q HA 0.030 4.370 4.340 0.000 0.000 0.219 151 Q C 0.733 176.454 176.000 -0.465 0.000 0.895 151 Q CA 0.272 55.831 55.803 -0.407 0.000 0.929 151 Q CB 0.461 28.903 28.738 -0.493 0.000 1.077 151 Q HN 0.624 nan 8.270 nan 0.000 0.532 152 H N -0.854 118.115 119.070 -0.169 0.000 2.292 152 H HA 0.197 4.753 4.556 0.000 0.000 0.325 152 H C 0.102 174.955 175.328 -0.791 0.000 1.119 152 H CA 0.783 56.616 56.048 -0.359 0.000 1.617 152 H CB 0.387 30.260 29.762 0.184 0.000 1.502 152 H HN -0.049 nan 8.280 nan 0.000 0.615 153 F N -0.926 119.081 119.950 0.096 0.000 2.662 153 F HA 0.538 5.065 4.527 0.000 0.000 0.312 153 F C -0.708 175.085 175.800 -0.012 0.000 1.113 153 F CA -1.133 56.875 58.000 0.013 0.000 0.951 153 F CB 1.683 40.687 39.000 0.007 0.000 1.344 153 F HN -0.263 nan 8.300 nan 0.000 0.462 154 V N 1.606 121.609 119.914 0.149 0.000 2.808 154 V HA 0.749 4.869 4.120 0.000 0.000 0.308 154 V C -1.189 174.936 176.094 0.051 0.000 1.099 154 V CA -0.784 61.558 62.300 0.071 0.000 0.920 154 V CB 2.115 33.948 31.823 0.017 0.000 1.014 154 V HN 0.616 nan 8.190 nan 0.000 0.425 155 V N 5.359 125.295 119.914 0.037 0.000 2.735 155 V HA 0.779 4.899 4.120 0.000 0.000 0.310 155 V C -0.328 175.775 176.094 0.015 0.000 1.061 155 V CA -0.445 61.868 62.300 0.021 0.000 0.913 155 V CB 1.931 33.763 31.823 0.015 0.000 1.005 155 V HN 0.998 nan 8.190 nan 0.000 0.428 156 M N 2.272 121.876 119.600 0.008 0.000 2.603 156 M HA 0.892 5.372 4.480 0.000 0.000 0.275 156 M C -0.245 176.058 176.300 0.005 0.000 1.226 156 M CA -0.255 55.049 55.300 0.007 0.000 0.870 156 M CB 2.270 34.868 32.600 -0.003 0.000 1.716 156 M HN 1.353 nan 8.290 nan 0.000 0.482 157 G N 0.104 108.912 108.800 0.013 0.000 2.690 157 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 157 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 157 G C 0.181 175.089 174.900 0.014 0.000 1.277 157 G CA -0.025 45.084 45.100 0.015 0.000 0.799 157 G HN 2.489 nan 8.290 nan 0.000 0.613 158 G N -0.204 108.606 108.800 0.016 0.000 2.672 158 G HA2 0.200 4.160 3.960 0.000 0.000 0.324 158 G HA3 0.200 4.160 3.960 0.000 0.000 0.324 158 G C 0.936 175.841 174.900 0.008 0.000 1.286 158 G CA 2.062 47.169 45.100 0.012 0.000 1.004 158 G HN 2.833 nan 8.290 nan 0.000 0.548 159 T N -2.273 112.285 114.554 0.006 0.000 2.853 159 T HA 0.597 4.947 4.350 0.000 0.000 0.317 159 T C 1.362 176.063 174.700 0.002 0.000 1.059 159 T CA 0.722 62.825 62.100 0.004 0.000 0.954 159 T CB 1.109 69.978 68.868 0.001 0.000 0.994 159 T HN 1.355 nan 8.240 nan 0.000 0.479 160 T N 0.387 114.944 114.554 0.005 0.000 2.812 160 T HA -0.007 4.343 4.350 0.000 0.000 0.264 160 T C 2.166 176.865 174.700 -0.002 0.000 1.042 160 T CA 1.272 63.374 62.100 0.003 0.000 1.140 160 T CB -1.005 67.869 68.868 0.010 0.000 0.870 160 T HN 0.764 nan 8.240 nan 0.000 0.445 161 E N 3.439 123.638 120.200 -0.001 0.000 2.119 161 E HA -0.225 4.125 4.350 0.000 0.000 0.221 161 E C 0.580 177.173 176.600 -0.013 0.000 1.062 161 E CA 2.262 58.659 56.400 -0.005 0.000 0.894 161 E CB -2.718 26.980 29.700 -0.003 0.000 0.785 161 E HN 0.691 nan 8.360 nan 0.000 0.472 162 P HA -0.122 nan 4.420 nan 0.000 0.211 162 P C 1.838 179.122 177.300 -0.027 0.000 1.179 162 P CA 1.865 64.953 63.100 -0.019 0.000 0.910 162 P CB -0.366 31.324 31.700 -0.016 0.000 0.785 163 I N -0.232 120.323 120.570 -0.025 0.000 2.335 163 I HA -0.240 3.930 4.170 0.000 0.000 0.251 163 I C 2.684 178.777 176.117 -0.040 0.000 1.129 163 I CA 1.451 62.731 61.300 -0.032 0.000 1.402 163 I CB -1.101 36.886 38.000 -0.022 0.000 1.069 163 I HN -0.070 nan 8.210 nan 0.000 0.424 164 A N 1.617 124.419 122.820 -0.029 0.000 1.835 164 A HA -0.238 4.082 4.320 0.000 0.000 0.215 164 A C 2.553 180.107 177.584 -0.049 0.000 1.199 164 A CA 2.838 54.857 52.037 -0.030 0.000 0.615 164 A CB -1.379 17.612 19.000 -0.013 0.000 0.838 164 A HN 0.512 nan 8.150 nan 0.000 0.444 165 T N -1.718 112.810 114.554 -0.043 0.000 2.746 165 T HA 0.030 4.380 4.350 0.000 0.000 0.267 165 T C 1.841 176.496 174.700 -0.075 0.000 1.039 165 T CA 1.582 63.650 62.100 -0.053 0.000 1.142 165 T CB -0.798 68.047 68.868 -0.039 0.000 0.866 165 T HN 0.773 nan 8.240 nan 0.000 0.444 166 A N 0.678 123.456 122.820 -0.071 0.000 2.285 166 A HA 0.094 4.414 4.320 0.000 0.000 0.214 166 A C 2.199 179.709 177.584 -0.123 0.000 1.188 166 A CA 1.254 53.242 52.037 -0.082 0.000 0.707 166 A CB -0.735 18.225 19.000 -0.066 0.000 0.771 166 A HN 0.555 nan 8.150 nan 0.000 0.488 167 M N -2.606 116.903 119.600 -0.151 0.000 2.627 167 M HA 0.055 4.535 4.480 0.000 0.000 0.236 167 M C 2.554 178.691 176.300 -0.272 0.000 1.483 167 M CA 1.050 56.198 55.300 -0.254 0.000 1.139 167 M CB -0.729 31.710 32.600 -0.267 0.000 1.399 167 M HN 0.440 nan 8.290 nan 0.000 0.549 168 R N 1.629 122.024 120.500 -0.176 0.000 2.154 168 R HA -0.094 4.246 4.340 0.000 0.000 0.248 168 R C 1.226 177.439 176.300 -0.144 0.000 1.155 168 R CA 2.207 58.223 56.100 -0.140 0.000 0.979 168 R CB -2.158 28.094 30.300 -0.080 0.000 0.869 168 R HN 0.627 nan 8.270 nan 0.000 0.452 169 E N -0.598 119.522 120.200 -0.134 0.000 3.312 169 E HA 0.553 4.903 4.350 0.000 0.000 0.215 169 E C 0.351 176.871 176.600 -0.134 0.000 1.160 169 E CA 0.162 56.494 56.400 -0.114 0.000 1.267 169 E CB -0.062 29.589 29.700 -0.081 0.000 1.361 169 E HN 0.646 nan 8.360 nan 0.000 0.433 170 S N -2.359 113.230 115.700 -0.185 0.000 3.172 170 S HA 0.217 4.687 4.470 0.000 0.000 0.150 170 S C -0.042 174.391 174.600 -0.277 0.000 0.815 170 S CA 0.528 58.612 58.200 -0.194 0.000 1.474 170 S CB -1.090 61.999 63.200 -0.185 0.000 1.136 170 S HN 1.363 nan 8.310 nan 0.000 0.638 171 Y N 0.848 120.936 120.300 -0.352 0.000 2.330 171 Y HA 0.852 5.402 4.550 0.000 0.000 0.336 171 Y C 0.052 175.891 175.900 -0.102 0.000 1.036 171 Y CA -0.465 57.361 58.100 -0.458 0.000 1.125 171 Y CB 0.759 38.655 38.460 -0.939 0.000 1.194 171 Y HN 0.840 nan 8.280 nan 0.000 0.469 172 R N 1.904 122.457 120.500 0.088 0.000 2.533 172 R HA 0.811 5.151 4.340 0.000 0.000 0.288 172 R C -0.033 176.380 176.300 0.190 0.000 1.039 172 R CA -0.345 55.819 56.100 0.106 0.000 0.909 172 R CB 0.494 30.819 30.300 0.042 0.000 1.195 172 R HN 2.605 nan 8.270 nan 0.000 0.438 173 A N 0.582 123.489 122.820 0.145 0.000 2.455 173 A HA 0.439 4.759 4.320 0.000 0.000 0.244 173 A C 1.541 179.191 177.584 0.110 0.000 1.099 173 A CA 1.434 53.548 52.037 0.129 0.000 0.786 173 A CB -0.779 18.278 19.000 0.096 0.000 1.051 173 A HN 2.535 nan 8.150 nan 0.000 0.508 174 D N -1.570 118.889 120.400 0.098 0.000 2.997 174 D HA -0.179 4.461 4.640 0.000 0.000 0.226 174 D C 0.258 176.637 176.300 0.132 0.000 1.189 174 D CA 1.309 55.366 54.000 0.095 0.000 0.834 174 D CB -2.267 38.569 40.800 0.060 0.000 1.105 174 D HN 0.975 nan 8.370 nan 0.000 0.415 175 L N 0.355 121.676 121.223 0.165 0.000 2.601 175 L HA 0.288 4.628 4.340 0.000 0.000 0.277 175 L C 0.845 177.803 176.870 0.147 0.000 1.219 175 L CA 0.109 55.029 54.840 0.134 0.000 0.915 175 L CB 0.779 42.918 42.059 0.134 0.000 1.160 175 L HN 0.492 nan 8.230 nan 0.000 0.494 176 D N 2.966 123.409 120.400 0.071 0.000 2.378 176 D HA 0.038 4.678 4.640 0.000 0.000 0.238 176 D C 1.054 177.312 176.300 -0.070 0.000 1.180 176 D CA 0.562 54.598 54.000 0.061 0.000 0.895 176 D CB 1.189 42.002 40.800 0.023 0.000 1.192 176 D HN 0.373 nan 8.370 nan 0.000 0.438 177 L N 2.547 123.738 121.223 -0.053 0.000 1.976 177 L HA -0.048 4.292 4.340 0.000 0.000 0.209 177 L C 2.641 179.365 176.870 -0.243 0.000 1.071 177 L CA 2.854 57.515 54.840 -0.299 0.000 0.746 177 L CB -2.319 39.743 42.059 0.005 0.000 0.890 177 L HN 0.783 nan 8.230 nan 0.000 0.432 178 E N -0.229 119.906 120.200 -0.107 0.000 2.171 178 E HA -0.054 4.296 4.350 0.000 0.000 0.197 178 E C 2.415 178.957 176.600 -0.097 0.000 0.997 178 E CA 2.446 58.796 56.400 -0.084 0.000 0.810 178 E CB -0.995 28.679 29.700 -0.042 0.000 0.738 178 E HN 1.276 nan 8.360 nan 0.000 0.467 179 A N 0.179 122.940 122.820 -0.098 0.000 1.975 179 A HA 0.493 4.813 4.320 0.000 0.000 0.215 179 A C 2.745 180.259 177.584 -0.116 0.000 1.170 179 A CA 1.607 53.593 52.037 -0.085 0.000 0.656 179 A CB -0.296 18.673 19.000 -0.052 0.000 0.821 179 A HN 0.910 nan 8.150 nan 0.000 0.449 180 A N -0.317 122.383 122.820 -0.200 0.000 1.930 180 A HA 0.049 4.369 4.320 0.000 0.000 0.217 180 A C 2.148 179.614 177.584 -0.198 0.000 1.175 180 A CA 1.604 53.498 52.037 -0.239 0.000 0.627 180 A CB -0.777 17.879 19.000 -0.573 0.000 0.815 180 A HN 0.324 nan 8.150 nan 0.000 0.443 181 V N 0.015 119.806 119.914 -0.206 0.000 2.295 181 V HA -0.198 3.922 4.120 0.000 0.000 0.246 181 V C 2.784 178.823 176.094 -0.092 0.000 1.049 181 V CA 1.965 64.183 62.300 -0.137 0.000 1.024 181 V CB -1.507 30.248 31.823 -0.113 0.000 0.648 181 V HN 0.597 nan 8.190 nan 0.000 0.447 182 G N 0.365 109.113 108.800 -0.087 0.000 2.524 182 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 182 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 182 G C 1.461 176.318 174.900 -0.071 0.000 1.239 182 G CA 1.042 46.102 45.100 -0.068 0.000 0.798 182 G HN 0.291 nan 8.290 nan 0.000 0.557 183 I N 2.100 122.622 120.570 -0.080 0.000 2.178 183 I HA -0.351 3.819 4.170 0.000 0.000 0.243 183 I C 3.109 179.170 176.117 -0.094 0.000 1.019 183 I CA 1.844 63.088 61.300 -0.095 0.000 1.294 183 I CB -1.396 36.543 38.000 -0.102 0.000 0.996 183 I HN 0.308 nan 8.210 nan 0.000 0.415 184 A N -0.072 122.704 122.820 -0.074 0.000 1.835 184 A HA -0.108 4.212 4.320 0.000 0.000 0.213 184 A C 2.504 180.060 177.584 -0.046 0.000 1.210 184 A CA 1.528 53.532 52.037 -0.055 0.000 0.605 184 A CB -1.312 17.669 19.000 -0.032 0.000 0.860 184 A HN 0.239 nan 8.150 nan 0.000 0.447 185 V N 1.283 121.171 119.914 -0.043 0.000 2.428 185 V HA -0.360 3.760 4.120 0.000 0.000 0.255 185 V C 2.489 178.562 176.094 -0.034 0.000 1.080 185 V CA 3.296 65.576 62.300 -0.033 0.000 1.083 185 V CB -1.580 30.223 31.823 -0.033 0.000 0.665 185 V HN 0.819 nan 8.190 nan 0.000 0.461 186 N N -0.313 118.361 118.700 -0.044 0.000 2.048 186 N HA -0.114 4.626 4.740 0.000 0.000 0.193 186 N C 2.177 177.661 175.510 -0.043 0.000 1.061 186 N CA 2.522 55.546 53.050 -0.043 0.000 0.849 186 N CB -1.310 37.145 38.487 -0.052 0.000 1.044 186 N HN 0.851 nan 8.380 nan 0.000 0.429 187 A N 0.307 123.093 122.820 -0.055 0.000 2.009 187 A HA 0.083 4.403 4.320 0.000 0.000 0.222 187 A C 2.856 180.417 177.584 -0.039 0.000 1.175 187 A CA 3.248 55.252 52.037 -0.055 0.000 0.651 187 A CB -1.359 17.596 19.000 -0.075 0.000 0.815 187 A HN 1.459 nan 8.150 nan 0.000 0.459 188 L N -1.408 119.796 121.223 -0.032 0.000 2.046 188 L HA 0.058 4.398 4.340 0.000 0.000 0.208 188 L C 3.025 179.885 176.870 -0.017 0.000 1.077 188 L CA 3.073 57.901 54.840 -0.020 0.000 0.747 188 L CB -2.430 39.620 42.059 -0.015 0.000 0.896 188 L HN 0.763 nan 8.230 nan 0.000 0.432 189 R N -0.023 120.465 120.500 -0.020 0.000 2.115 189 R HA 0.105 4.445 4.340 0.000 0.000 0.230 189 R C 2.046 178.335 176.300 -0.018 0.000 1.111 189 R CA 1.687 57.777 56.100 -0.017 0.000 0.976 189 R CB -1.871 28.418 30.300 -0.019 0.000 0.870 189 R HN 1.319 nan 8.270 nan 0.000 0.445 190 Q N 0.497 120.283 119.800 -0.023 0.000 3.141 190 Q HA 0.472 4.812 4.340 0.000 0.000 0.304 190 Q C 1.098 177.087 176.000 -0.019 0.000 1.305 190 Q CA 0.297 56.086 55.803 -0.023 0.000 0.929 190 Q CB -1.028 27.692 28.738 -0.030 0.000 1.701 190 Q HN 1.165 nan 8.270 nan 0.000 0.483 191 G N -2.137 106.654 108.800 -0.014 0.000 4.589 191 G HA2 0.489 4.449 3.960 0.000 0.000 0.218 191 G HA3 0.489 4.449 3.960 0.000 0.000 0.218 191 G C 0.338 175.234 174.900 -0.007 0.000 0.678 191 G CA 0.576 45.670 45.100 -0.011 0.000 0.859 191 G HN 1.614 nan 8.290 nan 0.000 0.650 202 D N -0.161 120.237 120.400 -0.002 0.000 2.704 202 D HA 0.491 5.131 4.640 0.000 0.000 0.291 202 D C 0.201 176.499 176.300 -0.003 0.000 1.610 202 D CA 0.813 54.811 54.000 -0.004 0.000 0.807 202 D CB 1.202 41.997 40.800 -0.008 0.000 1.233 202 D HN 0.453 nan 8.370 nan 0.000 0.445 203 V N 0.768 120.682 119.914 -0.000 0.000 3.566 203 V HA 0.531 4.651 4.120 0.000 0.000 0.301 203 V C 1.177 177.272 176.094 0.002 0.000 1.105 203 V CA 0.401 62.702 62.300 0.001 0.000 1.142 203 V CB 0.344 32.168 31.823 0.002 0.000 1.107 203 V HN 0.170 nan 8.190 nan 0.000 0.481 204 A N 2.016 124.838 122.820 0.003 0.000 3.029 204 A HA 0.471 4.791 4.320 0.000 0.000 0.251 204 A C 0.854 178.444 177.584 0.011 0.000 1.749 204 A CA 1.046 53.086 52.037 0.005 0.000 1.386 204 A CB -0.762 18.240 19.000 0.004 0.000 1.043 204 A HN 1.315 nan 8.150 nan 0.000 0.638 205 S N 0.712 116.420 115.700 0.012 0.000 2.128 205 S HA 0.627 5.097 4.470 0.000 0.000 0.157 205 S C -0.497 174.116 174.600 0.022 0.000 1.650 205 S CA -0.475 57.735 58.200 0.017 0.000 1.269 205 S CB -0.893 62.315 63.200 0.014 0.000 1.227 205 S HN 0.528 nan 8.310 nan 0.000 0.405 206 L N -0.290 120.949 121.223 0.027 0.000 2.828 206 L HA 0.914 5.254 4.340 0.000 0.000 0.264 206 L C -0.384 176.510 176.870 0.041 0.000 1.106 206 L CA -1.288 53.572 54.840 0.034 0.000 0.955 206 L CB 0.897 42.972 42.059 0.027 0.000 1.558 206 L HN 0.164 nan 8.230 nan 0.000 0.386 207 E N 0.105 120.334 120.200 0.049 0.000 2.199 207 E HA 0.748 5.098 4.350 0.000 0.000 0.265 207 E C -1.375 175.247 176.600 0.036 0.000 0.882 207 E CA -0.627 55.797 56.400 0.040 0.000 0.759 207 E CB 2.146 31.882 29.700 0.060 0.000 1.148 207 E HN 0.446 nan 8.360 nan 0.000 0.412 208 V N 0.315 120.237 119.914 0.014 0.000 2.735 208 V HA 1.000 5.120 4.120 0.000 0.000 0.310 208 V C 0.050 176.135 176.094 -0.015 0.000 1.061 208 V CA -0.071 62.245 62.300 0.026 0.000 0.913 208 V CB 1.371 33.203 31.823 0.015 0.000 1.005 208 V HN 1.393 nan 8.190 nan 0.000 0.428 209 A N 2.878 125.703 122.820 0.009 0.000 2.588 209 A HA 0.983 5.303 4.320 0.000 0.000 0.290 209 A C -1.500 176.091 177.584 0.012 0.000 1.136 209 A CA -0.449 51.506 52.037 -0.136 0.000 0.681 209 A CB 2.127 20.869 19.000 -0.429 0.000 1.282 209 A HN 1.653 nan 8.150 nan 0.000 0.421 210 V N -0.347 119.490 119.914 -0.130 0.000 3.120 210 V HA 0.683 4.803 4.120 0.000 0.000 0.303 210 V C -1.991 174.101 176.094 -0.004 0.000 1.238 210 V CA -0.612 61.736 62.300 0.080 0.000 1.008 210 V CB 1.922 33.833 31.823 0.147 0.000 1.064 210 V HN 0.997 nan 8.190 nan 0.000 0.434 211 L N 4.303 125.622 121.223 0.160 0.000 2.288 211 L HA 0.526 4.866 4.340 0.000 0.000 0.283 211 L C -0.183 176.711 176.870 0.039 0.000 1.072 211 L CA 0.172 55.113 54.840 0.168 0.000 0.862 211 L CB 0.535 42.766 42.059 0.286 0.000 1.245 211 L HN 0.730 nan 8.230 nan 0.000 0.432 212 D N 2.220 122.633 120.400 0.021 0.000 2.402 212 D HA -0.016 4.624 4.640 0.000 0.000 0.235 212 D C 1.008 177.292 176.300 -0.027 0.000 1.226 212 D CA 0.236 54.221 54.000 -0.025 0.000 0.918 212 D CB 0.793 41.593 40.800 -0.000 0.000 1.043 212 D HN 0.530 nan 8.370 nan 0.000 0.506 213 Q N 2.325 122.081 119.800 -0.072 0.000 2.515 213 Q HA -0.173 4.167 4.340 0.000 0.000 0.215 213 Q C 1.467 177.445 176.000 -0.037 0.000 0.983 213 Q CA 1.018 56.789 55.803 -0.053 0.000 0.905 213 Q CB 0.253 28.939 28.738 -0.087 0.000 0.961 213 Q HN 0.549 nan 8.270 nan 0.000 0.503 214 S N -0.489 115.190 115.700 -0.034 0.000 2.345 214 S HA -0.077 4.393 4.470 0.000 0.000 0.219 214 S C 0.905 175.502 174.600 -0.006 0.000 1.031 214 S CA -0.103 58.085 58.200 -0.019 0.000 0.984 214 S CB -0.141 63.051 63.200 -0.013 0.000 0.874 214 S HN 0.208 nan 8.310 nan 0.000 0.451 215 R N 3.306 123.807 120.500 0.002 0.000 2.619 215 R HA 0.106 4.446 4.340 0.000 0.000 0.268 215 R C -1.328 174.976 176.300 0.006 0.000 0.990 215 R CA -0.442 55.664 56.100 0.010 0.000 1.092 215 R CB 0.200 30.514 30.300 0.023 0.000 0.935 215 R HN 0.371 nan 8.270 nan 0.000 0.415 216 P HA 0.001 nan 4.420 nan 0.000 0.222 216 P C 0.316 177.614 177.300 -0.004 0.000 1.157 216 P CA 1.143 64.244 63.100 0.001 0.000 0.816 216 P CB 0.385 32.086 31.700 0.000 0.000 0.813 217 R N -0.166 120.331 120.500 -0.006 0.000 2.076 217 R HA 0.478 4.818 4.340 0.000 0.000 0.125 217 R C 2.768 179.054 176.300 -0.023 0.000 1.907 217 R CA 1.235 57.320 56.100 -0.025 0.000 1.623 217 R CB -1.704 28.577 30.300 -0.031 0.000 1.357 217 R HN 0.006 nan 8.270 nan 0.000 0.476 218 R N -0.767 119.724 120.500 -0.014 0.000 2.224 218 R HA -0.075 4.265 4.340 0.000 0.000 0.251 218 R C 2.488 178.831 176.300 0.072 0.000 1.123 218 R CA 4.075 60.184 56.100 0.015 0.000 0.944 218 R CB -1.905 28.424 30.300 0.049 0.000 0.910 218 R HN 2.544 nan 8.270 nan 0.000 0.440 219 A N -3.118 119.752 122.820 0.082 0.000 3.420 219 A HA -0.108 4.212 4.320 0.000 0.000 0.269 219 A C 0.581 178.286 177.584 0.200 0.000 1.122 219 A CA 1.540 53.642 52.037 0.108 0.000 1.023 219 A CB -2.157 16.899 19.000 0.093 0.000 1.099 219 A HN 1.885 nan 8.150 nan 0.000 0.860 220 F N -1.093 118.877 119.950 0.032 0.000 2.539 220 F HA 0.680 5.207 4.527 0.000 0.000 0.328 220 F C -0.114 175.705 175.800 0.032 0.000 1.148 220 F CA 0.555 58.584 58.000 0.047 0.000 0.940 220 F CB 1.020 40.042 39.000 0.036 0.000 1.194 220 F HN 0.801 nan 8.300 nan 0.000 0.438 221 R N 4.271 124.639 120.500 -0.220 0.000 2.795 221 R HA 0.880 5.220 4.340 0.000 0.000 0.275 221 R C -1.374 174.712 176.300 -0.357 0.000 0.981 221 R CA -1.130 54.883 56.100 -0.145 0.000 0.917 221 R CB 1.513 31.790 30.300 -0.038 0.000 1.202 221 R HN 0.781 nan 8.270 nan 0.000 0.469 222 R N 2.102 122.492 120.500 -0.184 0.000 2.393 222 R HA 0.537 4.877 4.340 0.000 0.000 0.310 222 R C -0.325 175.926 176.300 -0.082 0.000 0.968 222 R CA -0.994 55.001 56.100 -0.175 0.000 0.867 222 R CB 1.543 31.775 30.300 -0.113 0.000 1.124 222 R HN 0.457 nan 8.270 nan 0.000 0.450 223 I N 3.320 123.849 120.570 -0.068 0.000 2.421 223 I HA 0.078 4.248 4.170 0.000 0.000 0.291 223 I C 1.345 177.451 176.117 -0.018 0.000 1.089 223 I CA 0.084 61.366 61.300 -0.030 0.000 1.354 223 I CB -0.300 37.688 38.000 -0.021 0.000 1.413 223 I HN 0.812 nan 8.210 nan 0.000 0.513 224 A N 6.205 129.021 122.820 -0.007 0.000 2.291 224 A HA 0.404 4.724 4.320 0.000 0.000 0.268 224 A C 1.568 179.157 177.584 0.008 0.000 1.579 224 A CA 0.790 52.830 52.037 0.006 0.000 0.854 224 A CB -0.820 18.188 19.000 0.013 0.000 1.370 224 A HN 0.760 nan 8.150 nan 0.000 0.576 225 G N -2.585 106.223 108.800 0.013 0.000 2.564 225 G HA2 0.098 4.058 3.960 0.000 0.000 0.212 225 G HA3 0.098 4.058 3.960 0.000 0.000 0.212 225 G C 1.300 176.205 174.900 0.008 0.000 1.199 225 G CA 1.187 46.295 45.100 0.012 0.000 0.832 225 G HN 0.617 nan 8.290 nan 0.000 0.565 226 T N 1.754 116.314 114.554 0.009 0.000 2.792 226 T HA -0.117 4.233 4.350 0.000 0.000 0.268 226 T C 2.279 176.982 174.700 0.005 0.000 1.059 226 T CA 1.696 63.800 62.100 0.007 0.000 1.136 226 T CB -0.182 68.691 68.868 0.009 0.000 0.846 226 T HN 0.392 nan 8.240 nan 0.000 0.489 227 A N -0.508 122.314 122.820 0.004 0.000 2.303 227 A HA 0.482 4.802 4.320 0.000 0.000 0.217 227 A C 1.999 179.581 177.584 -0.003 0.000 1.205 227 A CA -0.169 51.869 52.037 0.001 0.000 0.875 227 A CB -0.190 18.812 19.000 0.003 0.000 0.910 227 A HN 0.454 nan 8.150 nan 0.000 0.501 228 L N -0.736 120.485 121.223 -0.003 0.000 2.162 228 L HA -0.067 4.273 4.340 0.000 0.000 0.205 228 L C 2.236 179.101 176.870 -0.008 0.000 1.086 228 L CA 0.762 55.597 54.840 -0.007 0.000 0.778 228 L CB -0.212 41.844 42.059 -0.004 0.000 0.928 228 L HN 0.319 nan 8.230 nan 0.000 0.446 229 E N 0.906 121.104 120.200 -0.005 0.000 2.110 229 E HA -0.335 4.015 4.350 0.000 0.000 0.225 229 E C 1.433 178.027 176.600 -0.009 0.000 1.063 229 E CA 1.931 58.328 56.400 -0.005 0.000 0.906 229 E CB -0.977 28.722 29.700 -0.003 0.000 0.795 229 E HN 0.679 nan 8.360 nan 0.000 0.479 230 Q N 0.686 120.481 119.800 -0.008 0.000 2.383 230 Q HA 0.131 4.471 4.340 0.000 0.000 0.210 230 Q C 1.114 177.104 176.000 -0.016 0.000 0.891 230 Q CA 0.311 56.108 55.803 -0.011 0.000 0.985 230 Q CB -0.213 28.521 28.738 -0.007 0.000 1.409 230 Q HN 0.294 nan 8.270 nan 0.000 0.391 231 L N -1.247 119.963 121.223 -0.022 0.000 2.481 231 L HA 0.192 4.532 4.340 0.000 0.000 0.253 231 L C 0.090 176.937 176.870 -0.037 0.000 1.071 231 L CA -0.288 54.532 54.840 -0.033 0.000 1.189 231 L CB 0.908 42.944 42.059 -0.037 0.000 2.356 231 L HN 0.230 nan 8.230 nan 0.000 0.545 232 V N 4.199 124.095 119.914 -0.029 0.000 2.461 232 V HA 0.388 4.508 4.120 0.000 0.000 0.275 232 V C -1.997 174.082 176.094 -0.024 0.000 1.047 232 V CA -1.349 60.934 62.300 -0.028 0.000 0.955 232 V CB 1.094 32.904 31.823 -0.021 0.000 0.988 232 V HN 0.024 nan 8.190 nan 0.000 0.471 233 P HA 0.402 nan 4.420 nan 0.000 0.285 233 P C -0.254 177.034 177.300 -0.020 0.000 1.259 233 P CA -0.287 62.798 63.100 -0.024 0.000 0.794 233 P CB 1.623 33.306 31.700 -0.029 0.000 0.940 234 A N 2.508 125.318 122.820 -0.017 0.000 2.267 234 A HA 0.472 4.792 4.320 0.000 0.000 0.276 234 A C 0.896 178.471 177.584 -0.015 0.000 1.336 234 A CA 0.282 52.311 52.037 -0.014 0.000 0.815 234 A CB -0.973 18.020 19.000 -0.012 0.000 1.256 234 A HN 0.710 nan 8.150 nan 0.000 0.512 235 E N 0.000 120.192 120.200 -0.013 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440