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_B 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 0.000 177.589 177.584 0.009 0.000 1.274 9 A CA 0.000 52.042 52.037 0.008 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 E N 0.493 120.699 120.200 0.011 0.000 1.187 10 E HA -0.091 4.259 4.350 -0.000 0.000 0.211 10 E C 0.240 176.854 176.600 0.023 0.000 1.052 10 E CA 0.537 56.946 56.400 0.014 0.000 1.004 10 E CB -1.109 28.600 29.700 0.016 0.000 4.808 10 E HN 0.748 nan 8.360 nan 0.000 0.631 11 Q N 1.188 121.004 119.800 0.028 0.000 2.938 11 Q HA 0.359 4.699 4.340 -0.000 0.000 0.343 11 Q C 1.211 177.234 176.000 0.039 0.000 1.185 11 Q CA -0.028 55.800 55.803 0.041 0.000 0.939 11 Q CB 0.010 28.772 28.738 0.040 0.000 1.480 11 Q HN 0.686 nan 8.270 nan 0.000 0.442 12 I N -0.446 120.139 120.570 0.025 0.000 2.617 12 I HA -0.132 4.038 4.170 -0.000 0.000 0.256 12 I C 1.746 177.874 176.117 0.019 0.000 1.167 12 I CA 0.590 61.895 61.300 0.008 0.000 1.469 12 I CB -0.609 37.378 38.000 -0.022 0.000 1.098 12 I HN 0.230 nan 8.210 nan 0.000 0.436 13 M N 0.915 120.547 119.600 0.053 0.000 2.149 13 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 13 M C 2.753 179.186 176.300 0.222 0.000 1.064 13 M CA 2.113 57.506 55.300 0.154 0.000 1.102 13 M CB -2.005 30.732 32.600 0.227 0.000 1.369 13 M HN 0.381 nan 8.290 nan 0.000 0.408 14 R N 0.988 121.574 120.500 0.143 0.000 2.097 14 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 14 R C 1.849 178.227 176.300 0.130 0.000 1.135 14 R CA 2.478 58.657 56.100 0.131 0.000 0.934 14 R CB -2.127 28.222 30.300 0.082 0.000 0.846 14 R HN 0.526 nan 8.270 nan 0.000 0.431 15 D N -0.363 120.089 120.400 0.086 0.000 2.120 15 D HA -0.144 4.496 4.640 -0.000 0.000 0.191 15 D C 2.250 178.601 176.300 0.085 0.000 0.994 15 D CA 1.781 55.820 54.000 0.065 0.000 0.838 15 D CB -0.214 40.605 40.800 0.031 0.000 0.976 15 D HN 0.505 nan 8.370 nan 0.000 0.447 16 R N 0.533 121.067 120.500 0.057 0.000 2.136 16 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 16 R C 2.439 178.897 176.300 0.262 0.000 1.131 16 R CA 1.563 57.689 56.100 0.043 0.000 0.937 16 R CB -0.925 29.226 30.300 -0.249 0.000 0.863 16 R HN 0.118 nan 8.270 nan 0.000 0.435 17 S N 0.166 116.158 115.700 0.487 0.000 2.380 17 S HA -0.326 4.144 4.470 -0.000 0.000 0.229 17 S C 2.364 177.110 174.600 0.243 0.000 1.050 17 S CA 2.484 61.064 58.200 0.634 0.000 1.100 17 S CB -0.347 63.152 63.200 0.498 0.000 0.984 17 S HN 0.611 nan 8.310 nan 0.000 0.434 18 E N 1.408 121.698 120.200 0.149 0.000 2.049 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 18 E C 2.136 178.738 176.600 0.002 0.000 1.007 18 E CA 1.593 58.024 56.400 0.051 0.000 0.809 18 E CB -1.332 28.400 29.700 0.052 0.000 0.749 18 E HN 0.669 nan 8.360 nan 0.000 0.450 19 L N -0.474 120.770 121.223 0.034 0.000 2.064 19 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 19 L C 2.838 179.694 176.870 -0.024 0.000 1.077 19 L CA 2.119 56.969 54.840 0.017 0.000 0.766 19 L CB -0.369 41.716 42.059 0.043 0.000 0.890 19 L HN 0.498 nan 8.230 nan 0.000 0.435 20 A N -0.319 122.459 122.820 -0.070 0.000 1.840 20 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 20 A C 2.607 179.988 177.584 -0.338 0.000 1.198 20 A CA 2.096 54.008 52.037 -0.208 0.000 0.608 20 A CB -0.997 17.780 19.000 -0.371 0.000 0.839 20 A HN 0.446 nan 8.150 nan 0.000 0.443 21 R N -0.900 119.297 120.500 -0.506 0.000 2.136 21 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 21 R C 2.550 178.764 176.300 -0.144 0.000 1.131 21 R CA 3.807 59.713 56.100 -0.323 0.000 0.937 21 R CB -1.975 28.207 30.300 -0.196 0.000 0.863 21 R HN 0.869 nan 8.270 nan 0.000 0.435 22 K N -0.178 120.166 120.400 -0.094 0.000 2.032 22 K HA 0.021 4.341 4.320 -0.000 0.000 0.209 22 K C 2.836 179.413 176.600 -0.037 0.000 1.048 22 K CA 1.897 58.156 56.287 -0.046 0.000 0.927 22 K CB -1.652 30.833 32.500 -0.025 0.000 0.712 22 K HN 0.806 nan 8.250 nan 0.000 0.441 23 G N 0.663 109.438 108.800 -0.042 0.000 2.432 23 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 23 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 23 G C 1.805 176.700 174.900 -0.008 0.000 1.135 23 G CA 1.049 46.139 45.100 -0.017 0.000 0.767 23 G HN 0.531 nan 8.290 nan 0.000 0.550 24 I N 1.135 121.685 120.570 -0.033 0.000 2.233 24 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 24 I C 3.293 179.406 176.117 -0.007 0.000 1.093 24 I CA 0.815 62.108 61.300 -0.012 0.000 1.380 24 I CB -0.298 37.677 38.000 -0.041 0.000 1.067 24 I HN 0.217 nan 8.210 nan 0.000 0.413 25 A N 1.214 124.021 122.820 -0.023 0.000 1.859 25 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 25 A C 2.293 179.876 177.584 -0.003 0.000 1.198 25 A CA 2.285 54.314 52.037 -0.013 0.000 0.629 25 A CB -1.232 17.757 19.000 -0.018 0.000 0.830 25 A HN 0.431 nan 8.150 nan 0.000 0.446 26 R N 0.619 121.118 120.500 -0.002 0.000 5.015 26 R HA 0.425 4.765 4.340 -0.000 0.000 0.181 26 R C 0.533 176.841 176.300 0.013 0.000 2.160 26 R CA 0.895 56.997 56.100 0.004 0.000 1.752 26 R CB -1.949 28.353 30.300 0.003 0.000 1.324 26 R HN 1.433 nan 8.270 nan 0.000 0.820 27 G N -1.743 107.067 108.800 0.016 0.000 2.673 27 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 27 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 27 G C -0.191 174.724 174.900 0.024 0.000 1.450 27 G CA -0.209 44.908 45.100 0.028 0.000 0.837 27 G HN 0.917 nan 8.290 nan 0.000 0.505 28 R N -0.195 120.322 120.500 0.029 0.000 2.767 28 R HA 0.532 4.872 4.340 -0.000 0.000 0.264 28 R C 0.609 176.919 176.300 0.016 0.000 0.987 28 R CA 1.019 57.133 56.100 0.022 0.000 1.114 28 R CB -0.465 29.853 30.300 0.029 0.000 0.976 28 R HN 1.125 nan 8.270 nan 0.000 0.437 29 S N -1.072 114.634 115.700 0.009 0.000 2.689 29 S HA 0.785 5.255 4.470 -0.000 0.000 0.306 29 S C -0.806 173.795 174.600 0.002 0.000 1.104 29 S CA -0.521 57.681 58.200 0.002 0.000 0.973 29 S CB 2.075 65.275 63.200 0.000 0.000 1.121 29 S HN 0.697 nan 8.310 nan 0.000 0.523 30 V N 1.284 121.196 119.914 -0.003 0.000 2.925 30 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 30 V C -1.090 175.009 176.094 0.007 0.000 1.104 30 V CA -0.673 61.631 62.300 0.006 0.000 0.954 30 V CB 2.013 33.834 31.823 -0.003 0.000 1.022 30 V HN 0.664 nan 8.190 nan 0.000 0.427 31 V N 3.342 123.267 119.914 0.018 0.000 2.638 31 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 31 V C -0.686 175.404 176.094 -0.008 0.000 1.052 31 V CA -0.580 61.728 62.300 0.014 0.000 0.885 31 V CB 2.029 33.863 31.823 0.019 0.000 0.999 31 V HN 0.610 nan 8.190 nan 0.000 0.424 32 V N 5.711 125.602 119.914 -0.040 0.000 2.735 32 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 32 V C -0.706 175.338 176.094 -0.084 0.000 1.061 32 V CA -0.565 61.622 62.300 -0.189 0.000 0.913 32 V CB 1.811 33.457 31.823 -0.296 0.000 1.005 32 V HN 0.824 nan 8.190 nan 0.000 0.428 33 L N 1.632 122.780 121.223 -0.124 0.000 2.409 33 L HA 0.864 5.204 4.340 -0.000 0.000 0.255 33 L C -0.324 176.419 176.870 -0.212 0.000 1.027 33 L CA -0.545 54.223 54.840 -0.119 0.000 0.834 33 L CB 1.769 43.977 42.059 0.249 0.000 1.426 33 L HN 0.405 nan 8.230 nan 0.000 0.411 34 T N 2.147 116.400 114.554 -0.501 0.000 2.749 34 T HA 0.734 5.084 4.350 -0.000 0.000 0.287 34 T C -0.503 174.130 174.700 -0.113 0.000 0.970 34 T CA 0.018 61.921 62.100 -0.329 0.000 0.980 34 T CB 0.353 68.977 68.868 -0.406 0.000 0.924 34 T HN 0.635 nan 8.240 nan 0.000 0.456 35 F N 1.042 120.895 119.950 -0.162 0.000 3.585 35 F HA 0.760 5.287 4.527 -0.000 0.000 0.307 35 F C 1.640 177.413 175.800 -0.046 0.000 1.405 35 F CA -0.857 57.097 58.000 -0.076 0.000 0.986 35 F CB -0.206 38.777 39.000 -0.029 0.000 1.695 35 F HN 0.342 nan 8.300 nan 0.000 0.470 36 R N 0.316 120.885 120.500 0.114 0.000 2.055 36 R HA 0.058 4.398 4.340 -0.000 0.000 0.226 36 R C 1.354 177.494 176.300 -0.268 0.000 1.135 36 R CA 2.038 58.129 56.100 -0.015 0.000 0.959 36 R CB -2.032 28.386 30.300 0.197 0.000 0.854 36 R HN 0.740 nan 8.270 nan 0.000 0.431 37 D N -1.417 118.682 120.400 -0.502 0.000 2.149 37 D HA 0.111 4.751 4.640 -0.000 0.000 0.201 37 D C 1.372 177.351 176.300 -0.534 0.000 0.972 37 D CA 2.044 55.812 54.000 -0.386 0.000 0.835 37 D CB 0.494 41.217 40.800 -0.128 0.000 0.966 37 D HN 0.629 nan 8.370 nan 0.000 0.476 38 G N -1.259 106.937 108.800 -1.008 0.000 3.118 38 G HA2 0.053 4.013 3.960 -0.000 0.000 0.105 38 G HA3 0.053 4.013 3.960 -0.000 0.000 0.105 38 G C -0.903 173.655 174.900 -0.571 0.000 1.918 38 G CA 0.083 44.830 45.100 -0.588 0.000 1.038 38 G HN 0.118 nan 8.290 nan 0.000 0.293 39 V N 1.166 120.858 119.914 -0.369 0.000 2.817 39 V HA 0.685 4.805 4.120 -0.000 0.000 0.303 39 V C -1.445 174.732 176.094 0.139 0.000 1.151 39 V CA -0.524 61.712 62.300 -0.106 0.000 0.929 39 V CB 2.004 33.765 31.823 -0.103 0.000 1.030 39 V HN 0.789 nan 8.190 nan 0.000 0.427 40 L N 4.684 125.999 121.223 0.153 0.000 2.322 40 L HA 0.769 5.109 4.340 -0.000 0.000 0.281 40 L C -1.386 175.387 176.870 -0.162 0.000 1.014 40 L CA 0.049 54.964 54.840 0.125 0.000 0.815 40 L CB 1.402 43.532 42.059 0.118 0.000 1.247 40 L HN 0.476 nan 8.230 nan 0.000 0.421 41 F N 5.051 125.035 119.950 0.057 0.000 2.375 41 F HA 0.610 5.137 4.527 -0.000 0.000 0.361 41 F C -0.330 175.477 175.800 0.012 0.000 1.117 41 F CA -0.700 57.324 58.000 0.040 0.000 1.037 41 F CB 1.732 40.766 39.000 0.056 0.000 1.192 41 F HN 0.099 nan 8.300 nan 0.000 0.452 42 V N 3.064 123.065 119.914 0.145 0.000 2.443 42 V HA 0.876 4.996 4.120 -0.000 0.000 0.293 42 V C -0.513 175.626 176.094 0.074 0.000 1.021 42 V CA -0.816 61.534 62.300 0.082 0.000 0.848 42 V CB 1.355 33.197 31.823 0.031 0.000 0.998 42 V HN 0.852 nan 8.190 nan 0.000 0.424 43 A N 2.954 125.816 122.820 0.070 0.000 2.488 43 A HA 0.821 5.141 4.320 -0.000 0.000 0.298 43 A C -0.068 177.542 177.584 0.043 0.000 1.044 43 A CA -0.112 51.956 52.037 0.052 0.000 0.693 43 A CB 1.417 20.451 19.000 0.058 0.000 1.272 43 A HN 1.178 nan 8.150 nan 0.000 0.402 44 E N 1.345 121.563 120.200 0.031 0.000 2.614 44 E HA 0.320 4.670 4.350 -0.000 0.000 0.245 44 E C -0.352 176.272 176.600 0.039 0.000 1.039 44 E CA 0.534 56.951 56.400 0.029 0.000 0.948 44 E CB -0.110 29.603 29.700 0.021 0.000 0.937 44 E HN 0.720 nan 8.360 nan 0.000 0.498 45 N N 3.554 122.279 118.700 0.043 0.000 2.653 45 N HA 0.256 4.996 4.740 -0.000 0.000 0.261 45 N C -1.979 173.557 175.510 0.043 0.000 1.216 45 N CA -1.837 51.245 53.050 0.052 0.000 0.784 45 N CB 2.107 40.643 38.487 0.083 0.000 1.327 45 N HN 0.203 nan 8.380 nan 0.000 0.539 46 P HA -0.112 nan 4.420 nan 0.000 0.218 46 P C 0.442 177.752 177.300 0.017 0.000 1.148 46 P CA 0.602 63.713 63.100 0.018 0.000 0.822 46 P CB 0.246 31.951 31.700 0.009 0.000 0.784 47 S N -0.050 115.657 115.700 0.012 0.000 2.552 47 S HA 0.064 4.534 4.470 -0.000 0.000 0.289 47 S C 1.570 176.187 174.600 0.027 0.000 1.304 47 S CA 0.493 58.693 58.200 -0.001 0.000 1.063 47 S CB 0.108 63.286 63.200 -0.035 0.000 0.848 47 S HN 0.366 nan 8.310 nan 0.000 0.499 48 T N 2.260 116.822 114.554 0.013 0.000 3.044 48 T HA 0.279 4.629 4.350 -0.000 0.000 0.255 48 T C 1.469 176.185 174.700 0.027 0.000 1.073 48 T CA 0.573 62.692 62.100 0.031 0.000 1.125 48 T CB -0.150 68.729 68.868 0.017 0.000 0.908 48 T HN 0.625 nan 8.240 nan 0.000 0.480 49 A N 1.392 124.197 122.820 -0.025 0.000 1.970 49 A HA 0.563 4.883 4.320 -0.000 0.000 0.204 49 A C 0.946 178.402 177.584 -0.213 0.000 1.325 49 A CA -0.214 51.771 52.037 -0.087 0.000 0.767 49 A CB -0.101 18.858 19.000 -0.068 0.000 0.949 49 A HN 0.492 nan 8.150 nan 0.000 0.481 50 L N 2.505 123.633 121.223 -0.159 0.000 2.281 50 L HA 0.344 4.684 4.340 -0.000 0.000 0.285 50 L C -0.064 176.799 176.870 -0.012 0.000 1.074 50 L CA -0.833 53.908 54.840 -0.165 0.000 0.817 50 L CB 0.214 42.078 42.059 -0.325 0.000 1.168 50 L HN 0.348 nan 8.230 nan 0.000 0.434 51 H N 2.663 121.845 119.070 0.187 0.000 2.490 51 H HA 0.438 4.994 4.556 -0.000 0.000 0.354 51 H C 0.620 176.142 175.328 0.324 0.000 1.365 51 H CA -0.128 56.044 56.048 0.208 0.000 1.413 51 H CB 0.951 30.829 29.762 0.194 0.000 1.631 51 H HN 0.581 nan 8.280 nan 0.000 0.607 52 K N -0.195 120.438 120.400 0.389 0.000 2.589 52 K HA 0.428 4.748 4.320 -0.000 0.000 0.218 52 K C -0.038 176.661 176.600 0.166 0.000 1.468 52 K CA 0.305 56.738 56.287 0.243 0.000 1.002 52 K CB 0.255 32.820 32.500 0.108 0.000 1.200 52 K HN 0.255 nan 8.250 nan 0.000 0.614 53 V N 0.934 120.964 119.914 0.193 0.000 2.735 53 V HA 0.825 4.945 4.120 -0.000 0.000 0.310 53 V C -0.611 175.587 176.094 0.173 0.000 1.061 53 V CA -0.409 61.961 62.300 0.116 0.000 0.913 53 V CB 1.705 33.517 31.823 -0.017 0.000 1.005 53 V HN 0.425 nan 8.190 nan 0.000 0.428 54 S N 2.040 117.800 115.700 0.100 0.000 2.550 54 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 54 S C -0.972 173.195 174.600 -0.723 0.000 1.145 54 S CA -0.673 57.435 58.200 -0.153 0.000 0.852 54 S CB 1.895 65.062 63.200 -0.055 0.000 1.119 54 S HN 0.943 nan 8.310 nan 0.000 0.465 55 E N 1.946 121.349 120.200 -1.329 0.000 2.351 55 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 55 E C 0.989 177.317 176.600 -0.453 0.000 1.031 55 E CA 0.115 55.730 56.400 -1.308 0.000 0.911 55 E CB 0.786 29.871 29.700 -1.025 0.000 0.986 55 E HN 0.725 nan 8.360 nan 0.000 0.446 56 L N 4.935 126.038 121.223 -0.200 0.000 2.253 56 L HA 0.175 4.515 4.340 -0.000 0.000 0.205 56 L C 0.615 177.569 176.870 0.141 0.000 1.078 56 L CA 1.032 55.863 54.840 -0.015 0.000 0.805 56 L CB -0.820 41.309 42.059 0.117 0.000 0.963 56 L HN 0.781 nan 8.230 nan 0.000 0.459 57 Y N -2.227 118.041 120.300 -0.052 0.000 2.989 57 Y HA 0.413 4.963 4.550 -0.000 0.000 0.301 57 Y C 0.746 176.650 175.900 0.006 0.000 1.694 57 Y CA -0.642 57.448 58.100 -0.017 0.000 1.088 57 Y CB -0.004 38.467 38.460 0.018 0.000 2.191 57 Y HN 0.053 nan 8.280 nan 0.000 0.409 58 D N 0.297 120.359 120.400 -0.563 0.000 2.092 58 D HA -0.073 4.567 4.640 -0.000 0.000 0.193 58 D C 0.612 176.884 176.300 -0.047 0.000 0.994 58 D CA 1.748 55.538 54.000 -0.351 0.000 0.828 58 D CB 0.164 40.710 40.800 -0.423 0.000 0.963 58 D HN 0.231 nan 8.370 nan 0.000 0.450 59 R N -0.188 120.354 120.500 0.071 0.000 2.727 59 R HA 0.369 4.709 4.340 -0.000 0.000 0.410 59 R C -0.545 175.864 176.300 0.182 0.000 1.101 59 R CA -0.185 55.985 56.100 0.117 0.000 1.045 59 R CB 0.563 30.924 30.300 0.101 0.000 1.380 59 R HN 0.141 nan 8.270 nan 0.000 0.587 60 L N -0.386 120.960 121.223 0.206 0.000 2.436 60 L HA 0.713 5.053 4.340 -0.000 0.000 0.268 60 L C 0.211 177.216 176.870 0.225 0.000 0.974 60 L CA -1.010 53.976 54.840 0.244 0.000 0.826 60 L CB 2.513 44.731 42.059 0.265 0.000 1.291 60 L HN 0.127 nan 8.230 nan 0.000 0.406 61 G N 1.367 110.360 108.800 0.322 0.000 2.498 61 G HA2 0.745 4.705 3.960 -0.000 0.000 0.312 61 G HA3 0.745 4.705 3.960 -0.000 0.000 0.312 61 G C -2.057 173.061 174.900 0.363 0.000 1.230 61 G CA -0.379 44.894 45.100 0.288 0.000 0.968 61 G HN 0.353 nan 8.290 nan 0.000 0.481 62 F N 0.617 120.545 119.950 -0.035 0.000 2.596 62 F HA 0.780 5.307 4.527 -0.000 0.000 0.311 62 F C -0.750 175.028 175.800 -0.036 0.000 1.116 62 F CA -1.051 56.974 58.000 0.042 0.000 0.957 62 F CB 2.012 41.037 39.000 0.042 0.000 1.250 62 F HN 0.883 nan 8.300 nan 0.000 0.444 63 A N 3.825 126.361 122.820 -0.472 0.000 2.517 63 A HA 0.955 5.275 4.320 -0.000 0.000 0.297 63 A C -1.728 175.420 177.584 -0.727 0.000 1.050 63 A CA -0.005 51.811 52.037 -0.368 0.000 0.694 63 A CB 1.114 20.181 19.000 0.112 0.000 1.277 63 A HN 1.746 nan 8.150 nan 0.000 0.400 64 A N 0.672 123.058 122.820 -0.724 0.000 2.548 64 A HA 1.003 5.323 4.320 -0.000 0.000 0.262 64 A C -0.495 176.709 177.584 -0.633 0.000 1.271 64 A CA -0.133 51.473 52.037 -0.718 0.000 0.839 64 A CB 1.064 19.599 19.000 -0.774 0.000 1.381 64 A HN 2.312 nan 8.150 nan 0.000 0.468 65 V N -3.884 115.741 119.914 -0.481 0.000 3.098 65 V HA 0.880 5.000 4.120 -0.000 0.000 0.294 65 V C 0.058 176.212 176.094 0.101 0.000 1.351 65 V CA -0.019 62.160 62.300 -0.202 0.000 0.999 65 V CB 0.699 32.471 31.823 -0.084 0.000 1.104 65 V HN 2.792 nan 8.190 nan 0.000 0.438 66 G N 0.575 109.540 108.800 0.274 0.000 2.280 66 G HA2 0.509 4.469 3.960 -0.000 0.000 0.277 66 G HA3 0.509 4.469 3.960 -0.000 0.000 0.277 66 G C -0.273 174.836 174.900 0.347 0.000 1.288 66 G CA 0.204 45.472 45.100 0.280 0.000 1.075 66 G HN 1.939 nan 8.290 nan 0.000 0.480 67 K N -0.778 119.709 120.400 0.144 0.000 2.416 67 K HA 0.545 4.865 4.320 -0.000 0.000 0.283 67 K C 0.911 177.348 176.600 -0.271 0.000 1.037 67 K CA 0.667 56.952 56.287 -0.004 0.000 0.995 67 K CB 0.176 32.623 32.500 -0.088 0.000 0.938 67 K HN 1.509 nan 8.250 nan 0.000 0.475 68 Y N 3.365 123.362 120.300 -0.504 0.000 1.979 68 Y HA -0.427 4.123 4.550 -0.000 0.000 0.262 68 Y C 2.383 177.665 175.900 -1.030 0.000 1.142 68 Y CA 3.380 60.800 58.100 -1.135 0.000 1.096 68 Y CB -0.245 37.967 38.460 -0.413 0.000 0.958 68 Y HN 0.947 nan 8.280 nan 0.000 0.484 69 N N 0.494 118.875 118.700 -0.531 0.000 2.111 69 N HA -0.300 4.440 4.740 -0.000 0.000 0.197 69 N C 1.592 176.799 175.510 -0.505 0.000 1.011 69 N CA 2.388 55.141 53.050 -0.495 0.000 0.880 69 N CB -1.010 37.339 38.487 -0.230 0.000 1.031 69 N HN 0.660 nan 8.380 nan 0.000 0.444 70 E N 0.195 120.073 120.200 -0.536 0.000 2.051 70 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 70 E C 1.902 178.345 176.600 -0.262 0.000 0.991 70 E CA 1.642 57.677 56.400 -0.608 0.000 0.799 70 E CB -0.299 28.868 29.700 -0.889 0.000 0.748 70 E HN 0.672 nan 8.360 nan 0.000 0.449 71 F N 0.895 120.802 119.950 -0.072 0.000 2.512 71 F HA 0.147 4.674 4.527 -0.000 0.000 0.296 71 F C 1.951 177.801 175.800 0.084 0.000 1.110 71 F CA 0.600 58.660 58.000 0.101 0.000 1.446 71 F CB -0.539 38.547 39.000 0.143 0.000 1.092 71 F HN -0.124 nan 8.300 nan 0.000 0.554 72 E N 1.603 121.617 120.200 -0.309 0.000 2.023 72 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 72 E C 1.693 178.237 176.600 -0.093 0.000 1.003 72 E CA 2.115 58.340 56.400 -0.292 0.000 0.809 72 E CB -0.543 28.690 29.700 -0.778 0.000 0.755 72 E HN 0.410 nan 8.360 nan 0.000 0.449 73 N N 0.061 118.710 118.700 -0.086 0.000 2.002 73 N HA -0.194 4.546 4.740 -0.000 0.000 0.199 73 N C 1.810 177.394 175.510 0.125 0.000 1.067 73 N CA 1.925 54.992 53.050 0.027 0.000 0.870 73 N CB -0.687 37.862 38.487 0.104 0.000 1.073 73 N HN 0.151 nan 8.380 nan 0.000 0.432 74 L N 0.376 121.764 121.223 0.275 0.000 2.230 74 L HA -0.283 4.057 4.340 -0.000 0.000 0.217 74 L C 2.580 179.680 176.870 0.383 0.000 1.090 74 L CA 1.216 56.325 54.840 0.447 0.000 0.771 74 L CB -0.392 42.008 42.059 0.567 0.000 0.892 74 L HN 0.270 nan 8.230 nan 0.000 0.438 75 R N 0.282 120.836 120.500 0.090 0.000 2.055 75 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 75 R C 2.459 178.614 176.300 -0.242 0.000 1.135 75 R CA 1.173 56.998 56.100 -0.459 0.000 0.959 75 R CB -0.101 29.885 30.300 -0.524 0.000 0.854 75 R HN 0.343 nan 8.270 nan 0.000 0.431 76 R N 0.232 120.661 120.500 -0.119 0.000 2.094 76 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 76 R C 2.350 178.613 176.300 -0.062 0.000 1.137 76 R CA 1.607 57.656 56.100 -0.086 0.000 0.943 76 R CB -0.698 29.569 30.300 -0.056 0.000 0.850 76 R HN 0.251 nan 8.270 nan 0.000 0.433 77 A N 1.050 123.856 122.820 -0.023 0.000 1.940 77 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 77 A C 2.417 179.953 177.584 -0.081 0.000 1.190 77 A CA 2.178 54.197 52.037 -0.031 0.000 0.647 77 A CB -1.313 17.688 19.000 0.001 0.000 0.821 77 A HN 0.543 nan 8.150 nan 0.000 0.457 78 G N -0.106 108.641 108.800 -0.088 0.000 2.434 78 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 78 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 78 G C 1.409 176.271 174.900 -0.064 0.000 1.202 78 G CA 0.958 45.985 45.100 -0.122 0.000 0.788 78 G HN 0.366 nan 8.290 nan 0.000 0.539 79 I N 0.980 121.502 120.570 -0.079 0.000 2.181 79 I HA -0.188 3.982 4.170 -0.000 0.000 0.247 79 I C 2.860 178.948 176.117 -0.049 0.000 1.081 79 I CA 0.982 62.248 61.300 -0.058 0.000 1.340 79 I CB -1.191 36.764 38.000 -0.075 0.000 1.036 79 I HN 0.039 nan 8.210 nan 0.000 0.417 80 V N 0.212 120.095 119.914 -0.050 0.000 2.239 80 V HA -0.285 3.835 4.120 -0.000 0.000 0.242 80 V C 2.546 178.602 176.094 -0.063 0.000 1.038 80 V CA 2.050 64.320 62.300 -0.051 0.000 1.002 80 V CB -0.923 30.876 31.823 -0.039 0.000 0.641 80 V HN 0.411 nan 8.190 nan 0.000 0.449 81 H N 0.474 119.463 119.070 -0.136 0.000 2.431 81 H HA -0.217 4.339 4.556 -0.000 0.000 0.297 81 H C 2.004 177.227 175.328 -0.175 0.000 1.115 81 H CA 1.979 57.937 56.048 -0.150 0.000 1.277 81 H CB -0.112 29.533 29.762 -0.196 0.000 1.372 81 H HN 0.419 nan 8.280 nan 0.000 0.516 82 A N 0.169 122.868 122.820 -0.202 0.000 1.840 82 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 82 A C 2.240 179.533 177.584 -0.485 0.000 1.198 82 A CA 1.458 53.238 52.037 -0.427 0.000 0.608 82 A CB -0.590 18.120 19.000 -0.483 0.000 0.839 82 A HN 0.481 nan 8.150 nan 0.000 0.443 83 D N -0.590 119.654 120.400 -0.260 0.000 2.133 83 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 83 D C 1.987 178.245 176.300 -0.070 0.000 1.001 83 D CA 1.365 55.321 54.000 -0.073 0.000 0.844 83 D CB -0.275 40.517 40.800 -0.014 0.000 0.944 83 D HN 0.195 nan 8.370 nan 0.000 0.447 84 M N 0.238 119.762 119.600 -0.128 0.000 2.082 84 M HA -0.176 4.304 4.480 -0.000 0.000 0.258 84 M C 2.276 178.538 176.300 -0.064 0.000 1.071 84 M CA 1.525 56.767 55.300 -0.096 0.000 1.103 84 M CB -0.851 31.647 32.600 -0.170 0.000 1.307 84 M HN 0.016 nan 8.290 nan 0.000 0.409 85 R N -0.842 119.555 120.500 -0.173 0.000 2.080 85 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 85 R C 2.314 178.660 176.300 0.076 0.000 1.137 85 R CA 1.528 57.609 56.100 -0.032 0.000 0.943 85 R CB -0.998 29.203 30.300 -0.165 0.000 0.846 85 R HN 0.568 nan 8.270 nan 0.000 0.431 86 G N -0.026 108.763 108.800 -0.019 0.000 2.469 86 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.219 86 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.219 86 G C 1.242 176.243 174.900 0.169 0.000 1.150 86 G CA 0.934 46.111 45.100 0.128 0.000 0.763 86 G HN 0.361 nan 8.290 nan 0.000 0.561 87 Y N 1.320 121.627 120.300 0.012 0.000 2.184 87 Y HA -0.014 4.536 4.550 -0.000 0.000 0.290 87 Y C 3.131 178.993 175.900 -0.063 0.000 1.129 87 Y CA 1.571 59.663 58.100 -0.013 0.000 1.144 87 Y CB -0.494 37.946 38.460 -0.034 0.000 0.995 87 Y HN 0.231 nan 8.280 nan 0.000 0.513 88 S N -1.272 114.394 115.700 -0.056 0.000 2.382 88 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 88 S C 1.184 175.475 174.600 -0.517 0.000 1.027 88 S CA 1.789 59.786 58.200 -0.339 0.000 0.991 88 S CB -0.263 62.719 63.200 -0.363 0.000 0.823 88 S HN 0.563 nan 8.310 nan 0.000 0.469 89 Y N -0.349 119.905 120.300 -0.077 0.000 3.052 89 Y HA 0.505 5.055 4.550 -0.000 0.000 0.176 89 Y C -0.083 175.789 175.900 -0.047 0.000 0.916 89 Y CA -0.372 57.691 58.100 -0.063 0.000 1.720 89 Y CB 0.434 38.867 38.460 -0.046 0.000 1.299 89 Y HN 0.145 nan 8.280 nan 0.000 0.428 90 D N -1.359 119.170 120.400 0.214 0.000 2.812 90 D HA 0.237 4.877 4.640 -0.000 0.000 0.210 90 D C -0.075 176.314 176.300 0.149 0.000 1.260 90 D CA -0.474 53.602 54.000 0.127 0.000 0.817 90 D CB 1.182 42.036 40.800 0.091 0.000 1.694 90 D HN 0.175 nan 8.370 nan 0.000 0.530 91 R N 1.796 122.407 120.500 0.185 0.000 2.178 91 R HA -0.260 4.080 4.340 -0.000 0.000 0.257 91 R C 2.094 178.537 176.300 0.239 0.000 1.163 91 R CA 2.053 58.334 56.100 0.302 0.000 0.981 91 R CB -0.695 29.732 30.300 0.212 0.000 0.878 91 R HN 0.473 nan 8.270 nan 0.000 0.454 92 R N 1.761 122.340 120.500 0.132 0.000 2.241 92 R HA -0.117 4.223 4.340 -0.000 0.000 0.224 92 R C 1.349 177.690 176.300 0.068 0.000 1.101 92 R CA 1.880 58.033 56.100 0.088 0.000 0.995 92 R CB -0.818 29.515 30.300 0.055 0.000 0.870 92 R HN 0.387 nan 8.270 nan 0.000 0.463 93 D N -0.619 119.816 120.400 0.059 0.000 2.379 93 D HA 0.104 4.744 4.640 -0.000 0.000 0.208 93 D C -0.266 176.025 176.300 -0.016 0.000 1.065 93 D CA 0.127 54.121 54.000 -0.010 0.000 0.848 93 D CB 0.544 41.288 40.800 -0.093 0.000 0.949 93 D HN 0.223 nan 8.370 nan 0.000 0.509 94 V N 2.321 122.258 119.914 0.038 0.000 2.529 94 V HA 0.115 4.235 4.120 -0.000 0.000 0.292 94 V C 1.032 177.152 176.094 0.042 0.000 1.028 94 V CA 0.309 62.592 62.300 -0.029 0.000 1.074 94 V CB 0.892 32.626 31.823 -0.148 0.000 0.958 94 V HN 0.194 nan 8.190 nan 0.000 0.481 95 T N 1.795 116.355 114.554 0.009 0.000 2.883 95 T HA 0.640 4.990 4.350 -0.000 0.000 0.284 95 T C 1.062 175.793 174.700 0.053 0.000 1.041 95 T CA 0.006 62.132 62.100 0.044 0.000 1.007 95 T CB 1.832 70.710 68.868 0.016 0.000 1.220 95 T HN 0.572 nan 8.240 nan 0.000 0.552 96 G N -0.119 108.728 108.800 0.079 0.000 2.417 96 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.212 96 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.212 96 G C 1.492 176.290 174.900 -0.171 0.000 1.187 96 G CA 0.633 45.778 45.100 0.074 0.000 0.804 96 G HN 0.865 nan 8.290 nan 0.000 0.534 97 R N 0.773 121.151 120.500 -0.204 0.000 2.140 97 R HA -0.174 4.166 4.340 -0.000 0.000 0.250 97 R C 2.618 178.757 176.300 -0.269 0.000 1.150 97 R CA 2.351 58.224 56.100 -0.378 0.000 0.966 97 R CB -0.548 29.695 30.300 -0.095 0.000 0.869 97 R HN 0.321 nan 8.270 nan 0.000 0.445 98 S N 0.451 116.074 115.700 -0.129 0.000 2.354 98 S HA -0.159 4.311 4.470 -0.000 0.000 0.219 98 S C 1.798 176.340 174.600 -0.097 0.000 1.035 98 S CA 1.702 59.860 58.200 -0.070 0.000 1.037 98 S CB -0.349 62.847 63.200 -0.007 0.000 0.956 98 S HN 0.290 nan 8.310 nan 0.000 0.428 99 L N 1.186 122.374 121.223 -0.060 0.000 2.353 99 L HA -0.071 4.269 4.340 -0.000 0.000 0.220 99 L C 2.343 179.211 176.870 -0.003 0.000 1.133 99 L CA 0.847 55.640 54.840 -0.077 0.000 0.798 99 L CB -0.674 41.425 42.059 0.066 0.000 0.922 99 L HN 0.296 nan 8.230 nan 0.000 0.445 100 A N 0.337 123.090 122.820 -0.111 0.000 1.819 100 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 100 A C 2.098 179.649 177.584 -0.055 0.000 1.226 100 A CA 1.639 53.595 52.037 -0.135 0.000 0.608 100 A CB -0.741 17.874 19.000 -0.642 0.000 0.877 100 A HN 0.401 nan 8.150 nan 0.000 0.452 101 N N 0.493 119.112 118.700 -0.134 0.000 2.073 101 N HA -0.309 4.431 4.740 -0.000 0.000 0.199 101 N C 1.956 177.411 175.510 -0.090 0.000 1.023 101 N CA 2.006 55.002 53.050 -0.090 0.000 0.880 101 N CB -0.711 37.718 38.487 -0.097 0.000 1.052 101 N HN 0.521 nan 8.380 nan 0.000 0.449 102 A N 0.807 123.518 122.820 -0.182 0.000 1.884 102 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 102 A C 2.117 179.586 177.584 -0.190 0.000 1.197 102 A CA 1.696 53.547 52.037 -0.311 0.000 0.637 102 A CB -1.315 17.293 19.000 -0.654 0.000 0.827 102 A HN 0.472 nan 8.150 nan 0.000 0.450 103 Y N -0.466 119.773 120.300 -0.101 0.000 2.181 103 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 103 Y C 2.955 178.839 175.900 -0.028 0.000 1.146 103 Y CA 0.758 58.842 58.100 -0.027 0.000 1.164 103 Y CB -0.276 38.203 38.460 0.032 0.000 0.982 103 Y HN 0.395 nan 8.280 nan 0.000 0.515 104 A N 0.070 122.969 122.820 0.132 0.000 1.859 104 A HA -0.337 3.983 4.320 -0.000 0.000 0.217 104 A C 2.135 179.728 177.584 0.016 0.000 1.198 104 A CA 2.141 54.207 52.037 0.048 0.000 0.629 104 A CB -1.022 17.984 19.000 0.011 0.000 0.830 104 A HN 0.525 nan 8.150 nan 0.000 0.446 105 Q N -1.074 118.720 119.800 -0.011 0.000 2.077 105 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 105 Q C 2.170 178.160 176.000 -0.016 0.000 0.989 105 Q CA 2.352 58.140 55.803 -0.025 0.000 0.853 105 Q CB -0.332 28.376 28.738 -0.051 0.000 0.907 105 Q HN 0.680 nan 8.270 nan 0.000 0.418 106 T N 1.501 116.048 114.554 -0.011 0.000 2.674 106 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 106 T C 1.909 176.608 174.700 -0.002 0.000 1.039 106 T CA 1.280 63.374 62.100 -0.010 0.000 1.150 106 T CB -0.288 68.587 68.868 0.012 0.000 0.864 106 T HN 0.228 nan 8.240 nan 0.000 0.427 107 L N 0.668 121.921 121.223 0.049 0.000 2.017 107 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 107 L C 3.063 179.962 176.870 0.047 0.000 1.073 107 L CA 1.420 56.290 54.840 0.051 0.000 0.745 107 L CB -1.095 41.021 42.059 0.094 0.000 0.894 107 L HN 0.391 nan 8.230 nan 0.000 0.432 108 G N -0.815 107.996 108.800 0.019 0.000 2.469 108 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 108 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 108 G C 1.538 176.482 174.900 0.073 0.000 1.150 108 G CA 1.546 46.659 45.100 0.022 0.000 0.763 108 G HN 0.332 nan 8.290 nan 0.000 0.561 109 T N 1.219 115.791 114.554 0.030 0.000 2.732 109 T HA 0.003 4.353 4.350 -0.000 0.000 0.261 109 T C 2.411 177.120 174.700 0.015 0.000 1.040 109 T CA 0.939 63.049 62.100 0.017 0.000 1.145 109 T CB -0.193 68.666 68.868 -0.015 0.000 0.866 109 T HN 0.255 nan 8.240 nan 0.000 0.427 110 I N 0.617 121.170 120.570 -0.028 0.000 2.145 110 I HA -0.241 3.929 4.170 -0.000 0.000 0.244 110 I C 2.159 178.288 176.117 0.021 0.000 1.075 110 I CA 1.603 62.850 61.300 -0.088 0.000 1.332 110 I CB -0.483 37.353 38.000 -0.274 0.000 1.033 110 I HN 0.117 nan 8.210 nan 0.000 0.410 111 F N 1.743 121.671 119.950 -0.037 0.000 2.043 111 F HA -0.302 4.225 4.527 -0.000 0.000 0.297 111 F C 2.670 178.477 175.800 0.011 0.000 1.121 111 F CA 2.464 60.474 58.000 0.016 0.000 1.199 111 F CB -0.728 38.274 39.000 0.003 0.000 0.968 111 F HN -0.006 nan 8.300 nan 0.000 0.478 112 T N -0.500 114.111 114.554 0.095 0.000 2.777 112 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 112 T C 1.719 176.386 174.700 -0.055 0.000 1.040 112 T CA 1.880 63.982 62.100 0.002 0.000 1.141 112 T CB -0.234 68.673 68.868 0.065 0.000 0.868 112 T HN 0.393 nan 8.240 nan 0.000 0.444 113 E N 0.116 120.293 120.200 -0.037 0.000 2.152 113 E HA 0.129 4.479 4.350 -0.000 0.000 0.195 113 E C 0.930 177.501 176.600 -0.049 0.000 0.934 113 E CA -0.237 56.138 56.400 -0.042 0.000 0.869 113 E CB 0.114 29.798 29.700 -0.027 0.000 0.842 113 E HN 0.196 nan 8.360 nan 0.000 0.472 114 Q N 1.838 121.607 119.800 -0.051 0.000 2.394 114 Q HA -0.076 4.264 4.340 -0.000 0.000 0.303 114 Q C -1.638 174.346 176.000 -0.028 0.000 1.117 114 Q CA -0.186 55.596 55.803 -0.035 0.000 0.966 114 Q CB 0.482 29.196 28.738 -0.039 0.000 1.275 114 Q HN -0.025 nan 8.270 nan 0.000 0.429 115 P HA -0.142 nan 4.420 nan 0.000 0.217 115 P C -0.564 176.734 177.300 -0.003 0.000 1.150 115 P CA 1.415 64.511 63.100 -0.007 0.000 0.832 115 P CB 0.339 32.043 31.700 0.007 0.000 0.787 116 K N 0.625 121.045 120.400 0.033 0.000 2.426 116 K HA 0.358 4.678 4.320 -0.000 0.000 0.254 116 K C -2.645 174.025 176.600 0.117 0.000 0.936 116 K CA -2.642 53.678 56.287 0.055 0.000 0.801 116 K CB 2.499 35.043 32.500 0.073 0.000 1.139 116 K HN -0.172 nan 8.250 nan 0.000 0.424 117 P HA -0.039 nan 4.420 nan 0.000 0.271 117 P C -0.951 176.592 177.300 0.406 0.000 1.244 117 P CA -0.165 63.070 63.100 0.225 0.000 0.793 117 P CB 0.404 32.243 31.700 0.232 0.000 0.984 118 Y N 0.239 120.675 120.300 0.226 0.000 2.383 118 Y HA 0.144 4.694 4.550 -0.000 0.000 0.344 118 Y C 1.123 177.146 175.900 0.204 0.000 0.986 118 Y CA -0.463 57.749 58.100 0.187 0.000 1.175 118 Y CB 0.183 38.755 38.460 0.188 0.000 1.152 118 Y HN 0.370 nan 8.280 nan 0.000 0.511 119 E N 3.435 123.740 120.200 0.175 0.000 1.999 119 E HA 0.299 4.649 4.350 -0.000 0.000 0.296 119 E C -0.963 175.719 176.600 0.136 0.000 1.187 119 E CA -0.056 56.409 56.400 0.109 0.000 1.229 119 E CB 0.078 29.804 29.700 0.043 0.000 1.131 119 E HN 0.223 nan 8.360 nan 0.000 0.478 120 V N 0.973 121.017 119.914 0.215 0.000 3.049 120 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 120 V C -0.231 175.978 176.094 0.192 0.000 1.148 120 V CA -0.862 61.574 62.300 0.227 0.000 0.990 120 V CB 2.056 34.053 31.823 0.291 0.000 1.039 120 V HN 0.416 nan 8.190 nan 0.000 0.430 121 E N 2.781 123.039 120.200 0.097 0.000 2.275 121 E HA 0.838 5.188 4.350 -0.000 0.000 0.270 121 E C -1.406 175.142 176.600 -0.087 0.000 0.882 121 E CA -0.438 55.987 56.400 0.041 0.000 0.758 121 E CB 2.087 31.804 29.700 0.029 0.000 1.195 121 E HN 0.679 nan 8.360 nan 0.000 0.419 122 I N 0.569 121.058 120.570 -0.135 0.000 2.689 122 I HA 0.630 4.800 4.170 -0.000 0.000 0.299 122 I C -0.557 175.408 176.117 -0.254 0.000 1.059 122 I CA -1.185 59.921 61.300 -0.323 0.000 1.055 122 I CB 2.285 40.020 38.000 -0.442 0.000 1.243 122 I HN 0.707 nan 8.210 nan 0.000 0.425 123 C N 6.411 125.516 119.300 -0.326 0.000 2.346 123 C HA 0.707 5.167 4.460 -0.000 0.000 0.326 123 C C -0.631 174.346 174.990 -0.021 0.000 1.224 123 C CA -0.270 58.679 59.018 -0.114 0.000 1.408 123 C CB 0.438 28.152 27.740 -0.043 0.000 2.089 123 C HN 0.522 nan 8.230 nan 0.000 0.456 124 V N 5.925 125.920 119.914 0.134 0.000 2.398 124 V HA 0.803 4.923 4.120 -0.000 0.000 0.286 124 V C 0.529 176.820 176.094 0.328 0.000 1.026 124 V CA -0.026 62.441 62.300 0.278 0.000 0.868 124 V CB 1.395 33.406 31.823 0.313 0.000 0.982 124 V HN 1.121 nan 8.190 nan 0.000 0.443 125 A N 3.793 126.832 122.820 0.366 0.000 2.355 125 A HA 0.920 5.240 4.320 -0.000 0.000 0.317 125 A C -0.196 177.564 177.584 0.293 0.000 1.094 125 A CA -0.235 51.979 52.037 0.294 0.000 0.764 125 A CB 1.589 20.740 19.000 0.252 0.000 1.230 125 A HN 1.049 nan 8.150 nan 0.000 0.448 126 E N 0.892 121.221 120.200 0.216 0.000 2.224 126 E HA 0.588 4.938 4.350 -0.000 0.000 0.265 126 E C -1.452 175.213 176.600 0.108 0.000 0.878 126 E CA -0.717 55.794 56.400 0.185 0.000 0.759 126 E CB 1.702 31.516 29.700 0.191 0.000 1.164 126 E HN 1.022 nan 8.360 nan 0.000 0.414 127 V N 2.788 122.760 119.914 0.096 0.000 2.328 127 V HA 0.636 4.756 4.120 -0.000 0.000 0.278 127 V C 1.321 177.431 176.094 0.028 0.000 1.021 127 V CA -0.427 61.892 62.300 0.032 0.000 0.838 127 V CB 0.888 32.722 31.823 0.018 0.000 0.999 127 V HN 1.195 nan 8.190 nan 0.000 0.447 128 G N 4.068 112.873 108.800 0.009 0.000 3.455 128 G HA2 0.125 4.085 3.960 -0.000 0.000 0.225 128 G HA3 0.125 4.085 3.960 -0.000 0.000 0.225 128 G C 0.758 175.667 174.900 0.015 0.000 1.138 128 G CA 0.487 45.593 45.100 0.010 0.000 0.883 128 G HN 1.218 nan 8.290 nan 0.000 0.527 129 R N -0.310 120.201 120.500 0.018 0.000 3.445 129 R HA 0.505 4.845 4.340 -0.000 0.000 0.244 129 R C 1.532 177.836 176.300 0.006 0.000 1.011 129 R CA 1.386 57.496 56.100 0.017 0.000 1.124 129 R CB -0.824 29.486 30.300 0.017 0.000 0.927 129 R HN 2.220 nan 8.270 nan 0.000 0.474 130 V N -1.020 118.896 119.914 0.005 0.000 2.838 130 V HA 0.562 4.682 4.120 -0.000 0.000 0.356 130 V C 1.042 177.135 176.094 -0.002 0.000 1.302 130 V CA 1.075 63.375 62.300 -0.000 0.000 1.495 130 V CB -0.354 31.470 31.823 0.001 0.000 1.505 130 V HN 1.355 nan 8.190 nan 0.000 0.574 131 G N 0.125 108.922 108.800 -0.005 0.000 4.328 131 G HA2 0.228 4.188 3.960 -0.000 0.000 0.133 131 G HA3 0.228 4.188 3.960 -0.000 0.000 0.133 131 G C 0.707 175.603 174.900 -0.007 0.000 1.397 131 G CA 0.717 45.814 45.100 -0.005 0.000 1.001 131 G HN 1.514 nan 8.290 nan 0.000 0.325 132 S N 2.441 118.138 115.700 -0.005 0.000 2.536 132 S HA 0.209 4.679 4.470 -0.000 0.000 0.290 132 S C -0.993 173.601 174.600 -0.011 0.000 1.302 132 S CA 0.698 58.895 58.200 -0.006 0.000 1.037 132 S CB 0.802 64.001 63.200 -0.003 0.000 0.804 132 S HN 0.461 nan 8.310 nan 0.000 0.506 133 P HA 0.223 nan 4.420 nan 0.000 0.258 133 P C -0.094 177.194 177.300 -0.019 0.000 1.559 133 P CA -0.049 63.042 63.100 -0.015 0.000 0.855 133 P CB -0.785 30.908 31.700 -0.011 0.000 1.594 134 K N 0.371 120.759 120.400 -0.020 0.000 2.234 134 K HA 0.616 4.936 4.320 -0.000 0.000 0.282 134 K C 0.286 176.863 176.600 -0.037 0.000 1.039 134 K CA -0.424 55.849 56.287 -0.023 0.000 0.928 134 K CB 0.577 33.069 32.500 -0.013 0.000 1.039 134 K HN 0.264 nan 8.250 nan 0.000 0.470 135 A N 4.803 127.594 122.820 -0.047 0.000 2.366 135 A HA 0.603 4.923 4.320 -0.000 0.000 0.272 135 A C -1.613 175.922 177.584 -0.081 0.000 1.135 135 A CA -1.290 50.705 52.037 -0.070 0.000 0.804 135 A CB -0.347 18.609 19.000 -0.073 0.000 1.064 135 A HN 0.789 nan 8.150 nan 0.000 0.499 136 P HA 0.012 nan 4.420 nan 0.000 0.269 136 P C -0.669 176.562 177.300 -0.115 0.000 1.200 136 P CA 0.334 63.377 63.100 -0.094 0.000 0.779 136 P CB 0.404 32.026 31.700 -0.130 0.000 0.841 137 Q N 0.383 120.128 119.800 -0.092 0.000 2.372 137 Q HA 0.606 4.946 4.340 -0.000 0.000 0.273 137 Q C -1.781 174.113 176.000 -0.176 0.000 1.078 137 Q CA -0.664 55.043 55.803 -0.161 0.000 0.806 137 Q CB 1.239 29.916 28.738 -0.102 0.000 1.332 137 Q HN 0.218 nan 8.270 nan 0.000 0.435 138 L N 3.279 124.308 121.223 -0.324 0.000 2.342 138 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 138 L C -1.443 175.151 176.870 -0.461 0.000 1.008 138 L CA -0.413 54.276 54.840 -0.252 0.000 0.818 138 L CB 1.741 43.687 42.059 -0.188 0.000 1.296 138 L HN 0.716 nan 8.230 nan 0.000 0.427 139 Y N 1.123 121.426 120.300 0.004 0.000 2.386 139 Y HA 0.754 5.304 4.550 -0.000 0.000 0.334 139 Y C 0.358 176.253 175.900 -0.009 0.000 1.002 139 Y CA -0.768 57.338 58.100 0.009 0.000 1.068 139 Y CB 1.615 40.101 38.460 0.043 0.000 1.203 139 Y HN 0.537 nan 8.280 nan 0.000 0.443 140 R N 2.623 123.196 120.500 0.120 0.000 2.534 140 R HA 0.879 5.219 4.340 -0.000 0.000 0.301 140 R C -1.750 174.579 176.300 0.049 0.000 0.961 140 R CA -0.696 55.432 56.100 0.047 0.000 0.871 140 R CB 0.828 31.137 30.300 0.014 0.000 1.170 140 R HN 0.664 nan 8.270 nan 0.000 0.446 141 I N 1.456 122.031 120.570 0.008 0.000 2.466 141 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 141 I C 0.824 176.940 176.117 -0.002 0.000 1.026 141 I CA -0.734 60.568 61.300 0.004 0.000 1.078 141 I CB 2.380 40.385 38.000 0.008 0.000 1.249 141 I HN 0.776 nan 8.210 nan 0.000 0.429 142 T N 1.501 116.039 114.554 -0.027 0.000 2.922 142 T HA 0.269 4.619 4.350 -0.000 0.000 0.285 142 T C 1.254 175.901 174.700 -0.088 0.000 1.005 142 T CA -0.379 61.712 62.100 -0.016 0.000 1.061 142 T CB 0.582 69.372 68.868 -0.130 0.000 1.007 142 T HN 0.615 nan 8.240 nan 0.000 0.502 143 Y N 1.049 121.348 120.300 -0.001 0.000 2.405 143 Y HA -0.142 4.408 4.550 -0.000 0.000 0.282 143 Y C 1.365 177.240 175.900 -0.042 0.000 1.182 143 Y CA 1.431 59.566 58.100 0.059 0.000 1.312 143 Y CB -1.035 37.492 38.460 0.111 0.000 0.971 143 Y HN 0.725 nan 8.280 nan 0.000 0.560 144 D N -0.707 119.125 120.400 -0.948 0.000 2.440 144 D HA 0.212 4.852 4.640 -0.000 0.000 0.216 144 D C 1.282 177.274 176.300 -0.514 0.000 1.150 144 D CA 0.225 53.590 54.000 -1.057 0.000 0.832 144 D CB 0.021 39.734 40.800 -1.813 0.000 0.992 144 D HN 0.499 nan 8.370 nan 0.000 0.502 145 G N 0.222 108.844 108.800 -0.296 0.000 2.325 145 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.248 145 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.248 145 G C -0.373 174.443 174.900 -0.141 0.000 1.108 145 G CA -0.014 44.995 45.100 -0.151 0.000 0.881 145 G HN 0.328 nan 8.290 nan 0.000 0.494 146 S N 0.628 116.242 115.700 -0.144 0.000 2.502 146 S HA 0.817 5.287 4.470 -0.000 0.000 0.304 146 S C 0.201 174.780 174.600 -0.034 0.000 1.097 146 S CA -0.753 57.388 58.200 -0.099 0.000 1.045 146 S CB 1.926 65.043 63.200 -0.139 0.000 1.019 146 S HN 0.966 nan 8.310 nan 0.000 0.481 147 I N 0.669 121.241 120.570 0.003 0.000 2.740 147 I HA 0.897 5.067 4.170 -0.000 0.000 0.303 147 I C -0.643 175.512 176.117 0.063 0.000 1.044 147 I CA -1.446 59.889 61.300 0.059 0.000 1.064 147 I CB 0.917 38.979 38.000 0.103 0.000 1.249 147 I HN 0.448 nan 8.210 nan 0.000 0.433 148 V N 0.257 120.222 119.914 0.085 0.000 2.851 148 V HA 0.486 4.606 4.120 -0.000 0.000 0.307 148 V C -0.936 175.155 176.094 -0.005 0.000 1.129 148 V CA -0.720 61.602 62.300 0.037 0.000 0.932 148 V CB 1.915 33.742 31.823 0.008 0.000 1.024 148 V HN 0.844 nan 8.190 nan 0.000 0.426 149 D N 1.507 121.867 120.400 -0.067 0.000 2.453 149 D HA 0.275 4.915 4.640 -0.000 0.000 0.223 149 D C -0.240 175.918 176.300 -0.236 0.000 1.183 149 D CA -0.083 53.768 54.000 -0.248 0.000 0.933 149 D CB 1.810 42.520 40.800 -0.149 0.000 1.038 149 D HN 0.694 nan 8.370 nan 0.000 0.513 150 E N 1.187 121.230 120.200 -0.263 0.000 2.200 150 E HA 0.093 4.443 4.350 -0.000 0.000 0.283 150 E C 0.521 176.962 176.600 -0.265 0.000 1.015 150 E CA -0.245 56.040 56.400 -0.193 0.000 0.819 150 E CB 1.309 30.942 29.700 -0.112 0.000 1.081 150 E HN 0.284 nan 8.360 nan 0.000 0.397 151 Q N 2.460 122.075 119.800 -0.308 0.000 2.378 151 Q HA 0.049 4.389 4.340 -0.000 0.000 0.216 151 Q C 0.590 176.318 176.000 -0.453 0.000 0.892 151 Q CA 0.184 55.746 55.803 -0.400 0.000 0.931 151 Q CB 0.523 28.978 28.738 -0.473 0.000 1.086 151 Q HN 0.609 nan 8.270 nan 0.000 0.528 152 H N -0.742 118.239 119.070 -0.148 0.000 2.415 152 H HA 0.223 4.779 4.556 -0.000 0.000 0.320 152 H C 0.077 175.062 175.328 -0.572 0.000 1.253 152 H CA 0.621 56.510 56.048 -0.264 0.000 1.883 152 H CB 0.234 30.122 29.762 0.210 0.000 1.527 152 H HN -0.070 nan 8.280 nan 0.000 0.633 153 F N -0.754 119.256 119.950 0.101 0.000 2.629 153 F HA 0.556 5.083 4.527 -0.000 0.000 0.316 153 F C -0.510 175.279 175.800 -0.018 0.000 1.081 153 F CA -1.089 56.919 58.000 0.013 0.000 0.954 153 F CB 1.621 40.626 39.000 0.008 0.000 1.337 153 F HN -0.213 nan 8.300 nan 0.000 0.474 154 V N 1.523 121.520 119.914 0.139 0.000 2.888 154 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 154 V C -1.197 174.921 176.094 0.040 0.000 1.114 154 V CA -0.813 61.522 62.300 0.057 0.000 0.940 154 V CB 2.172 33.993 31.823 -0.003 0.000 1.021 154 V HN 0.579 nan 8.190 nan 0.000 0.426 155 V N 5.320 125.250 119.914 0.026 0.000 2.709 155 V HA 0.747 4.867 4.120 -0.000 0.000 0.308 155 V C -0.329 175.767 176.094 0.003 0.000 1.062 155 V CA -0.417 61.890 62.300 0.012 0.000 0.901 155 V CB 1.846 33.674 31.823 0.009 0.000 1.003 155 V HN 0.979 nan 8.190 nan 0.000 0.425 156 M N 2.472 122.069 119.600 -0.005 0.000 2.578 156 M HA 0.939 5.419 4.480 -0.000 0.000 0.276 156 M C -0.137 176.157 176.300 -0.011 0.000 1.245 156 M CA -0.299 54.996 55.300 -0.009 0.000 0.871 156 M CB 2.337 34.924 32.600 -0.022 0.000 1.722 156 M HN 1.289 nan 8.290 nan 0.000 0.473 157 G N -0.006 108.791 108.800 -0.006 0.000 2.662 157 G HA2 0.394 4.354 3.960 -0.000 0.000 0.686 157 G HA3 0.394 4.354 3.960 -0.000 0.000 0.686 157 G C 0.139 175.039 174.900 0.000 0.000 1.271 157 G CA -0.063 45.035 45.100 -0.003 0.000 0.816 157 G HN 2.268 nan 8.290 nan 0.000 0.608 158 G N -0.375 108.428 108.800 0.004 0.000 2.660 158 G HA2 0.188 4.148 3.960 -0.000 0.000 0.338 158 G HA3 0.188 4.148 3.960 -0.000 0.000 0.338 158 G C 1.015 175.914 174.900 -0.001 0.000 1.336 158 G CA 2.157 47.258 45.100 0.002 0.000 0.990 158 G HN 2.753 nan 8.290 nan 0.000 0.537 159 T N -2.378 112.175 114.554 -0.002 0.000 2.832 159 T HA 0.563 4.913 4.350 -0.000 0.000 0.313 159 T C 1.464 176.161 174.700 -0.004 0.000 1.035 159 T CA 0.726 62.825 62.100 -0.003 0.000 0.950 159 T CB 1.063 69.928 68.868 -0.004 0.000 0.984 159 T HN 1.356 nan 8.240 nan 0.000 0.486 160 T N 0.387 114.940 114.554 -0.003 0.000 2.857 160 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 160 T C 2.117 176.812 174.700 -0.007 0.000 1.048 160 T CA 1.249 63.346 62.100 -0.003 0.000 1.139 160 T CB -0.967 67.902 68.868 0.002 0.000 0.874 160 T HN 0.773 nan 8.240 nan 0.000 0.455 161 E N 3.409 123.606 120.200 -0.006 0.000 2.082 161 E HA -0.207 4.143 4.350 -0.000 0.000 0.215 161 E C 0.602 177.193 176.600 -0.015 0.000 1.048 161 E CA 2.186 58.581 56.400 -0.008 0.000 0.869 161 E CB -2.688 27.009 29.700 -0.006 0.000 0.773 161 E HN 0.697 nan 8.360 nan 0.000 0.466 162 P HA -0.122 nan 4.420 nan 0.000 0.213 162 P C 1.838 179.121 177.300 -0.029 0.000 1.170 162 P CA 1.851 64.938 63.100 -0.021 0.000 0.898 162 P CB -0.326 31.363 31.700 -0.018 0.000 0.787 163 I N -0.324 120.231 120.570 -0.026 0.000 2.361 163 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 163 I C 2.670 178.762 176.117 -0.042 0.000 1.133 163 I CA 1.346 62.626 61.300 -0.033 0.000 1.413 163 I CB -1.106 36.880 38.000 -0.023 0.000 1.073 163 I HN -0.084 nan 8.210 nan 0.000 0.424 164 A N 1.767 124.568 122.820 -0.032 0.000 1.835 164 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 164 A C 2.553 180.106 177.584 -0.052 0.000 1.199 164 A CA 2.944 54.962 52.037 -0.032 0.000 0.615 164 A CB -1.406 17.584 19.000 -0.017 0.000 0.838 164 A HN 0.508 nan 8.150 nan 0.000 0.444 165 T N -1.798 112.729 114.554 -0.045 0.000 2.788 165 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 165 T C 1.876 176.531 174.700 -0.074 0.000 1.044 165 T CA 1.761 63.829 62.100 -0.054 0.000 1.139 165 T CB -0.793 68.052 68.868 -0.040 0.000 0.867 165 T HN 0.781 nan 8.240 nan 0.000 0.454 166 A N 0.952 123.730 122.820 -0.070 0.000 2.194 166 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 166 A C 2.347 179.858 177.584 -0.121 0.000 1.162 166 A CA 1.525 53.514 52.037 -0.080 0.000 0.674 166 A CB -0.693 18.268 19.000 -0.066 0.000 0.789 166 A HN 0.557 nan 8.150 nan 0.000 0.470 167 M N -2.248 117.263 119.600 -0.148 0.000 2.800 167 M HA 0.028 4.508 4.480 -0.000 0.000 0.257 167 M C 2.676 178.813 176.300 -0.270 0.000 1.309 167 M CA 1.109 56.260 55.300 -0.248 0.000 1.202 167 M CB -0.850 31.593 32.600 -0.262 0.000 1.273 167 M HN 0.476 nan 8.290 nan 0.000 0.528 168 R N 1.560 121.955 120.500 -0.175 0.000 2.133 168 R HA -0.117 4.223 4.340 -0.000 0.000 0.247 168 R C 1.175 177.385 176.300 -0.149 0.000 1.151 168 R CA 2.188 58.203 56.100 -0.141 0.000 0.971 168 R CB -2.218 28.034 30.300 -0.079 0.000 0.866 168 R HN 0.625 nan 8.270 nan 0.000 0.447 169 E N -0.597 119.522 120.200 -0.135 0.000 2.561 169 E HA 0.570 4.920 4.350 -0.000 0.000 0.225 169 E C 0.286 176.804 176.600 -0.137 0.000 1.035 169 E CA 0.095 56.426 56.400 -0.115 0.000 0.904 169 E CB 0.083 29.734 29.700 -0.081 0.000 1.291 169 E HN 0.793 nan 8.360 nan 0.000 0.444 170 S N -1.796 113.795 115.700 -0.181 0.000 4.540 170 S HA 0.139 4.609 4.470 -0.000 0.000 0.055 170 S C -0.023 174.417 174.600 -0.267 0.000 0.855 170 S CA 0.453 58.539 58.200 -0.189 0.000 1.001 170 S CB -1.437 61.654 63.200 -0.182 0.000 0.510 170 S HN 1.615 nan 8.310 nan 0.000 0.790 171 Y N 0.793 120.885 120.300 -0.347 0.000 2.342 171 Y HA 0.873 5.423 4.550 -0.000 0.000 0.334 171 Y C 0.036 175.888 175.900 -0.081 0.000 1.067 171 Y CA -0.379 57.455 58.100 -0.444 0.000 1.128 171 Y CB 0.842 38.718 38.460 -0.972 0.000 1.200 171 Y HN 0.957 nan 8.280 nan 0.000 0.464 172 R N 1.521 122.094 120.500 0.122 0.000 2.604 172 R HA 0.836 5.176 4.340 -0.000 0.000 0.281 172 R C -0.104 176.309 176.300 0.189 0.000 1.020 172 R CA -0.369 55.799 56.100 0.113 0.000 0.899 172 R CB 0.587 30.918 30.300 0.051 0.000 1.205 172 R HN 2.609 nan 8.270 nan 0.000 0.450 173 A N 0.321 123.218 122.820 0.129 0.000 2.409 173 A HA 0.473 4.793 4.320 -0.000 0.000 0.246 173 A C 1.488 179.132 177.584 0.100 0.000 1.099 173 A CA 1.420 53.525 52.037 0.113 0.000 0.789 173 A CB -0.756 18.294 19.000 0.082 0.000 1.053 173 A HN 2.558 nan 8.150 nan 0.000 0.503 174 D N -1.484 118.968 120.400 0.088 0.000 2.997 174 D HA -0.173 4.467 4.640 -0.000 0.000 0.226 174 D C 0.234 176.610 176.300 0.127 0.000 1.189 174 D CA 1.258 55.311 54.000 0.089 0.000 0.834 174 D CB -2.298 38.536 40.800 0.058 0.000 1.105 174 D HN 0.911 nan 8.370 nan 0.000 0.415 175 L N 0.476 121.797 121.223 0.164 0.000 2.628 175 L HA 0.263 4.603 4.340 -0.000 0.000 0.274 175 L C 0.897 177.857 176.870 0.150 0.000 1.209 175 L CA 0.142 55.067 54.840 0.142 0.000 0.930 175 L CB 0.686 42.840 42.059 0.158 0.000 1.183 175 L HN 0.519 nan 8.230 nan 0.000 0.492 176 D N 3.084 123.527 120.400 0.071 0.000 2.390 176 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 176 D C 1.072 177.318 176.300 -0.089 0.000 1.189 176 D CA 0.605 54.635 54.000 0.050 0.000 0.887 176 D CB 1.103 41.910 40.800 0.012 0.000 1.198 176 D HN 0.351 nan 8.370 nan 0.000 0.444 177 L N 2.681 123.840 121.223 -0.107 0.000 1.976 177 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 177 L C 2.709 179.403 176.870 -0.294 0.000 1.071 177 L CA 2.977 57.576 54.840 -0.403 0.000 0.746 177 L CB -2.341 39.652 42.059 -0.110 0.000 0.890 177 L HN 0.800 nan 8.230 nan 0.000 0.432 178 E N -0.195 119.923 120.200 -0.138 0.000 2.147 178 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 178 E C 2.442 178.976 176.600 -0.110 0.000 1.005 178 E CA 2.857 59.197 56.400 -0.101 0.000 0.810 178 E CB -1.134 28.533 29.700 -0.055 0.000 0.736 178 E HN 1.354 nan 8.360 nan 0.000 0.460 179 A N 0.240 122.994 122.820 -0.110 0.000 1.930 179 A HA 0.456 4.776 4.320 -0.000 0.000 0.215 179 A C 2.778 180.295 177.584 -0.112 0.000 1.176 179 A CA 1.798 53.782 52.037 -0.089 0.000 0.632 179 A CB -0.389 18.580 19.000 -0.053 0.000 0.819 179 A HN 1.016 nan 8.150 nan 0.000 0.445 180 A N -0.430 122.274 122.820 -0.194 0.000 2.015 180 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 180 A C 2.113 179.593 177.584 -0.174 0.000 1.163 180 A CA 1.568 53.486 52.037 -0.199 0.000 0.646 180 A CB -0.655 18.074 19.000 -0.451 0.000 0.806 180 A HN 0.330 nan 8.150 nan 0.000 0.448 181 V N -0.207 119.590 119.914 -0.196 0.000 2.427 181 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 181 V C 2.751 178.795 176.094 -0.084 0.000 1.051 181 V CA 1.774 63.996 62.300 -0.130 0.000 1.048 181 V CB -1.354 30.399 31.823 -0.116 0.000 0.666 181 V HN 0.582 nan 8.190 nan 0.000 0.456 182 G N 0.472 109.223 108.800 -0.081 0.000 2.524 182 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 182 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 182 G C 1.470 176.333 174.900 -0.062 0.000 1.239 182 G CA 0.962 46.025 45.100 -0.062 0.000 0.798 182 G HN 0.281 nan 8.290 nan 0.000 0.557 183 I N 2.149 122.678 120.570 -0.069 0.000 2.141 183 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 183 I C 3.147 179.216 176.117 -0.081 0.000 1.035 183 I CA 1.836 63.087 61.300 -0.082 0.000 1.302 183 I CB -1.386 36.562 38.000 -0.086 0.000 1.006 183 I HN 0.300 nan 8.210 nan 0.000 0.413 184 A N -0.036 122.749 122.820 -0.059 0.000 1.840 184 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 184 A C 2.510 180.071 177.584 -0.038 0.000 1.198 184 A CA 1.597 53.609 52.037 -0.041 0.000 0.608 184 A CB -1.266 17.725 19.000 -0.014 0.000 0.839 184 A HN 0.257 nan 8.150 nan 0.000 0.443 185 V N 1.111 121.004 119.914 -0.036 0.000 2.660 185 V HA -0.280 3.840 4.120 -0.000 0.000 0.257 185 V C 2.405 178.481 176.094 -0.031 0.000 1.088 185 V CA 2.915 65.198 62.300 -0.029 0.000 1.106 185 V CB -1.542 30.264 31.823 -0.029 0.000 0.686 185 V HN 0.807 nan 8.190 nan 0.000 0.481 186 N N -0.224 118.452 118.700 -0.040 0.000 2.124 186 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 186 N C 2.167 177.652 175.510 -0.041 0.000 1.050 186 N CA 1.970 54.996 53.050 -0.040 0.000 0.848 186 N CB -1.196 37.262 38.487 -0.049 0.000 1.027 186 N HN 0.734 nan 8.380 nan 0.000 0.435 187 A N 0.518 123.306 122.820 -0.053 0.000 1.954 187 A HA 0.031 4.351 4.320 -0.000 0.000 0.222 187 A C 2.890 180.452 177.584 -0.037 0.000 1.199 187 A CA 3.497 55.502 52.037 -0.053 0.000 0.657 187 A CB -1.462 17.496 19.000 -0.071 0.000 0.823 187 A HN 1.476 nan 8.150 nan 0.000 0.463 188 L N -1.354 119.851 121.223 -0.030 0.000 2.042 188 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 188 L C 3.046 179.906 176.870 -0.017 0.000 1.076 188 L CA 3.517 58.345 54.840 -0.020 0.000 0.749 188 L CB -2.501 39.550 42.059 -0.014 0.000 0.893 188 L HN 0.811 nan 8.230 nan 0.000 0.432 189 R N -0.167 120.321 120.500 -0.020 0.000 2.148 189 R HA 0.135 4.475 4.340 -0.000 0.000 0.227 189 R C 2.076 178.365 176.300 -0.018 0.000 1.103 189 R CA 1.694 57.784 56.100 -0.017 0.000 0.983 189 R CB -1.844 28.445 30.300 -0.019 0.000 0.874 189 R HN 1.330 nan 8.270 nan 0.000 0.451 190 Q N 0.483 120.269 119.800 -0.023 0.000 2.903 190 Q HA 0.467 4.807 4.340 -0.000 0.000 0.295 190 Q C 1.098 177.086 176.000 -0.020 0.000 1.157 190 Q CA 0.298 56.087 55.803 -0.023 0.000 0.930 190 Q CB -0.983 27.737 28.738 -0.030 0.000 1.571 190 Q HN 1.106 nan 8.270 nan 0.000 0.440 191 G N -2.256 106.535 108.800 -0.015 0.000 4.660 191 G HA2 0.495 4.455 3.960 -0.000 0.000 0.217 191 G HA3 0.495 4.455 3.960 -0.000 0.000 0.217 191 G C 0.301 175.196 174.900 -0.009 0.000 0.646 191 G CA 0.584 45.677 45.100 -0.012 0.000 0.852 191 G HN 1.526 nan 8.290 nan 0.000 0.640 202 D N 0.044 120.442 120.400 -0.003 0.000 2.783 202 D HA 0.513 5.153 4.640 -0.000 0.000 0.306 202 D C 0.107 176.405 176.300 -0.003 0.000 1.633 202 D CA 0.775 54.773 54.000 -0.004 0.000 0.796 202 D CB 1.207 42.002 40.800 -0.008 0.000 1.230 202 D HN 0.465 nan 8.370 nan 0.000 0.441 203 V N 0.631 120.545 119.914 -0.001 0.000 3.376 203 V HA 0.562 4.682 4.120 -0.000 0.000 0.303 203 V C 1.239 177.334 176.094 0.002 0.000 1.100 203 V CA 0.296 62.596 62.300 0.000 0.000 1.126 203 V CB 0.472 32.296 31.823 0.002 0.000 1.085 203 V HN 0.184 nan 8.190 nan 0.000 0.480 204 A N 2.168 124.989 122.820 0.002 0.000 2.810 204 A HA 0.443 4.763 4.320 -0.000 0.000 0.247 204 A C 0.942 178.531 177.584 0.009 0.000 1.576 204 A CA 1.059 53.098 52.037 0.004 0.000 1.294 204 A CB -0.830 18.171 19.000 0.002 0.000 0.976 204 A HN 1.225 nan 8.150 nan 0.000 0.631 205 S N 0.573 116.280 115.700 0.011 0.000 2.150 205 S HA 0.653 5.123 4.470 -0.000 0.000 0.171 205 S C -0.495 174.117 174.600 0.021 0.000 1.620 205 S CA -0.473 57.737 58.200 0.016 0.000 1.190 205 S CB -0.900 62.307 63.200 0.013 0.000 1.102 205 S HN 0.494 nan 8.310 nan 0.000 0.464 206 L N 0.193 121.431 121.223 0.026 0.000 2.933 206 L HA 0.869 5.209 4.340 -0.000 0.000 0.271 206 L C -0.426 176.467 176.870 0.038 0.000 1.071 206 L CA -1.271 53.588 54.840 0.033 0.000 0.938 206 L CB 1.009 43.083 42.059 0.026 0.000 1.534 206 L HN 0.218 nan 8.230 nan 0.000 0.396 207 E N 0.155 120.382 120.200 0.045 0.000 2.199 207 E HA 0.766 5.116 4.350 -0.000 0.000 0.265 207 E C -1.388 175.231 176.600 0.032 0.000 0.882 207 E CA -0.610 55.811 56.400 0.035 0.000 0.759 207 E CB 2.254 31.986 29.700 0.053 0.000 1.148 207 E HN 0.443 nan 8.360 nan 0.000 0.412 208 V N 0.060 119.979 119.914 0.007 0.000 2.962 208 V HA 1.022 5.142 4.120 -0.000 0.000 0.313 208 V C -0.047 176.027 176.094 -0.033 0.000 1.099 208 V CA -0.015 62.298 62.300 0.022 0.000 0.971 208 V CB 1.614 33.446 31.823 0.013 0.000 1.028 208 V HN 1.486 nan 8.190 nan 0.000 0.430 209 A N 2.162 124.973 122.820 -0.016 0.000 2.586 209 A HA 0.938 5.258 4.320 -0.000 0.000 0.290 209 A C -1.656 175.902 177.584 -0.045 0.000 1.086 209 A CA -0.320 51.598 52.037 -0.199 0.000 0.665 209 A CB 1.978 20.665 19.000 -0.522 0.000 1.279 209 A HN 1.690 nan 8.150 nan 0.000 0.423 210 V N 0.012 119.808 119.914 -0.197 0.000 3.087 210 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 210 V C -1.945 174.155 176.094 0.010 0.000 1.187 210 V CA -0.651 61.691 62.300 0.069 0.000 0.999 210 V CB 1.880 33.799 31.823 0.161 0.000 1.049 210 V HN 1.038 nan 8.190 nan 0.000 0.431 211 L N 4.429 125.764 121.223 0.188 0.000 2.288 211 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 211 L C -0.173 176.728 176.870 0.052 0.000 1.072 211 L CA 0.220 55.171 54.840 0.185 0.000 0.862 211 L CB 0.610 42.841 42.059 0.288 0.000 1.245 211 L HN 0.720 nan 8.230 nan 0.000 0.432 212 D N 2.463 122.884 120.400 0.035 0.000 2.402 212 D HA 0.000 4.640 4.640 -0.000 0.000 0.235 212 D C 1.012 177.302 176.300 -0.016 0.000 1.226 212 D CA 0.166 54.161 54.000 -0.008 0.000 0.918 212 D CB 0.800 41.608 40.800 0.013 0.000 1.043 212 D HN 0.550 nan 8.370 nan 0.000 0.506 213 Q N 2.253 122.018 119.800 -0.057 0.000 2.522 213 Q HA -0.192 4.148 4.340 -0.000 0.000 0.216 213 Q C 1.418 177.402 176.000 -0.026 0.000 0.986 213 Q CA 1.249 57.027 55.803 -0.043 0.000 0.901 213 Q CB 0.269 28.961 28.738 -0.076 0.000 0.954 213 Q HN 0.530 nan 8.270 nan 0.000 0.502 214 S N -0.632 115.055 115.700 -0.022 0.000 2.362 214 S HA -0.053 4.417 4.470 -0.000 0.000 0.221 214 S C 0.918 175.517 174.600 -0.001 0.000 1.032 214 S CA -0.160 58.034 58.200 -0.010 0.000 0.973 214 S CB -0.124 63.074 63.200 -0.004 0.000 0.849 214 S HN 0.193 nan 8.310 nan 0.000 0.465 215 R N 3.259 123.762 120.500 0.006 0.000 2.678 215 R HA 0.124 4.464 4.340 -0.000 0.000 0.264 215 R C -1.433 174.871 176.300 0.007 0.000 0.995 215 R CA -0.515 55.592 56.100 0.011 0.000 1.098 215 R CB 0.198 30.511 30.300 0.023 0.000 0.949 215 R HN 0.336 nan 8.270 nan 0.000 0.422 216 P HA 0.061 nan 4.420 nan 0.000 0.234 216 P C 0.217 177.514 177.300 -0.006 0.000 1.175 216 P CA 0.955 64.055 63.100 0.000 0.000 0.801 216 P CB 0.489 32.190 31.700 0.001 0.000 0.891 217 R N -0.151 120.343 120.500 -0.009 0.000 2.834 217 R HA 0.480 4.820 4.340 -0.000 0.000 0.120 217 R C 2.744 179.023 176.300 -0.034 0.000 1.716 217 R CA 1.162 57.244 56.100 -0.030 0.000 1.406 217 R CB -1.658 28.622 30.300 -0.033 0.000 1.249 217 R HN -0.010 nan 8.270 nan 0.000 0.451 218 R N -0.663 119.823 120.500 -0.023 0.000 2.191 218 R HA 0.006 4.346 4.340 -0.000 0.000 0.248 218 R C 2.452 178.785 176.300 0.054 0.000 1.127 218 R CA 3.924 60.025 56.100 0.001 0.000 0.943 218 R CB -1.838 28.484 30.300 0.037 0.000 0.891 218 R HN 2.529 nan 8.270 nan 0.000 0.439 219 A N -2.975 119.887 122.820 0.070 0.000 3.132 219 A HA -0.101 4.219 4.320 -0.000 0.000 0.266 219 A C 0.550 178.245 177.584 0.186 0.000 1.216 219 A CA 1.472 53.566 52.037 0.096 0.000 0.985 219 A CB -2.219 16.827 19.000 0.078 0.000 1.102 219 A HN 1.880 nan 8.150 nan 0.000 0.833 220 F N -1.122 118.840 119.950 0.020 0.000 2.539 220 F HA 0.680 5.207 4.527 -0.000 0.000 0.328 220 F C -0.160 175.651 175.800 0.018 0.000 1.148 220 F CA 0.560 58.579 58.000 0.031 0.000 0.940 220 F CB 0.954 39.963 39.000 0.015 0.000 1.194 220 F HN 0.797 nan 8.300 nan 0.000 0.438 221 R N 4.376 124.714 120.500 -0.269 0.000 2.744 221 R HA 0.860 5.200 4.340 -0.000 0.000 0.279 221 R C -1.266 174.767 176.300 -0.445 0.000 0.977 221 R CA -1.117 54.858 56.100 -0.209 0.000 0.906 221 R CB 1.433 31.693 30.300 -0.066 0.000 1.197 221 R HN 0.794 nan 8.270 nan 0.000 0.463 222 R N 2.081 122.418 120.500 -0.273 0.000 2.407 222 R HA 0.533 4.873 4.340 -0.000 0.000 0.303 222 R C -0.290 175.940 176.300 -0.116 0.000 0.981 222 R CA -0.943 55.012 56.100 -0.240 0.000 0.905 222 R CB 1.435 31.640 30.300 -0.158 0.000 1.099 222 R HN 0.452 nan 8.270 nan 0.000 0.459 223 I N 3.352 123.867 120.570 -0.091 0.000 2.329 223 I HA 0.104 4.274 4.170 -0.000 0.000 0.295 223 I C 1.273 177.372 176.117 -0.029 0.000 1.109 223 I CA -0.017 61.256 61.300 -0.045 0.000 1.297 223 I CB -0.233 37.747 38.000 -0.032 0.000 1.433 223 I HN 0.801 nan 8.210 nan 0.000 0.509 224 A N 5.934 128.743 122.820 -0.017 0.000 2.180 224 A HA 0.389 4.709 4.320 -0.000 0.000 0.287 224 A C 1.574 179.159 177.584 0.001 0.000 1.417 224 A CA 0.742 52.777 52.037 -0.002 0.000 0.858 224 A CB -0.688 18.316 19.000 0.007 0.000 1.208 224 A HN 0.753 nan 8.150 nan 0.000 0.522 225 G N -2.183 106.623 108.800 0.008 0.000 2.518 225 G HA2 0.035 3.995 3.960 -0.000 0.000 0.213 225 G HA3 0.035 3.995 3.960 -0.000 0.000 0.213 225 G C 1.286 176.189 174.900 0.004 0.000 1.226 225 G CA 1.282 46.387 45.100 0.008 0.000 0.822 225 G HN 0.670 nan 8.290 nan 0.000 0.546 226 T N 1.560 116.118 114.554 0.006 0.000 2.836 226 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 226 T C 2.173 176.873 174.700 0.001 0.000 1.080 226 T CA 1.659 63.761 62.100 0.004 0.000 1.128 226 T CB -0.171 68.700 68.868 0.005 0.000 0.839 226 T HN 0.422 nan 8.240 nan 0.000 0.507 227 A N -0.620 122.200 122.820 -0.001 0.000 2.382 227 A HA 0.511 4.831 4.320 -0.000 0.000 0.228 227 A C 1.922 179.501 177.584 -0.008 0.000 1.217 227 A CA -0.269 51.766 52.037 -0.004 0.000 0.923 227 A CB -0.109 18.890 19.000 -0.003 0.000 0.979 227 A HN 0.446 nan 8.150 nan 0.000 0.515 228 L N -0.659 120.559 121.223 -0.008 0.000 2.162 228 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 228 L C 2.207 179.069 176.870 -0.013 0.000 1.086 228 L CA 0.776 55.609 54.840 -0.012 0.000 0.778 228 L CB -0.189 41.865 42.059 -0.008 0.000 0.928 228 L HN 0.327 nan 8.230 nan 0.000 0.446 229 E N 0.965 121.160 120.200 -0.008 0.000 2.063 229 E HA -0.329 4.021 4.350 -0.000 0.000 0.221 229 E C 1.388 177.980 176.600 -0.012 0.000 1.052 229 E CA 1.824 58.219 56.400 -0.008 0.000 0.891 229 E CB -1.016 28.681 29.700 -0.006 0.000 0.792 229 E HN 0.671 nan 8.360 nan 0.000 0.482 230 Q N 0.883 120.676 119.800 -0.012 0.000 2.035 230 Q HA 0.066 4.406 4.340 -0.000 0.000 0.144 230 Q C 1.059 177.047 176.000 -0.021 0.000 0.747 230 Q CA 0.370 56.164 55.803 -0.014 0.000 1.045 230 Q CB -0.328 28.404 28.738 -0.011 0.000 1.384 230 Q HN 0.299 nan 8.270 nan 0.000 0.354 231 L N -1.242 119.966 121.223 -0.026 0.000 2.481 231 L HA 0.186 4.526 4.340 -0.000 0.000 0.253 231 L C 0.116 176.962 176.870 -0.039 0.000 1.071 231 L CA -0.322 54.496 54.840 -0.038 0.000 1.189 231 L CB 0.795 42.829 42.059 -0.042 0.000 2.356 231 L HN 0.234 nan 8.230 nan 0.000 0.545 232 V N 4.372 124.267 119.914 -0.031 0.000 2.488 232 V HA 0.365 4.485 4.120 -0.000 0.000 0.277 232 V C -1.968 174.111 176.094 -0.025 0.000 1.046 232 V CA -1.338 60.945 62.300 -0.028 0.000 0.986 232 V CB 1.004 32.814 31.823 -0.021 0.000 0.989 232 V HN 0.030 nan 8.190 nan 0.000 0.475 233 P HA 0.397 nan 4.420 nan 0.000 0.279 233 P C -0.251 177.037 177.300 -0.020 0.000 1.239 233 P CA -0.292 62.793 63.100 -0.024 0.000 0.789 233 P CB 1.592 33.276 31.700 -0.028 0.000 0.933 234 A N 2.355 125.165 122.820 -0.017 0.000 2.256 234 A HA 0.478 4.798 4.320 -0.000 0.000 0.276 234 A C 0.883 178.458 177.584 -0.015 0.000 1.259 234 A CA 0.266 52.294 52.037 -0.014 0.000 0.813 234 A CB -0.963 18.030 19.000 -0.012 0.000 1.200 234 A HN 0.710 nan 8.150 nan 0.000 0.506 235 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