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 3kit_1_H DATA FIRST_RESID 7 DATA SEQUENCE LPIPVPKGVS VEVAPGRVKV KGPKGELEVP VSPEMRVVVE EGVVRVERPS DATA SEQUENCE DERRHKSLHG LTRTLIANAV KGVSEGYSKE LLIKGIGYRA RLVGRALELT DATA SEQUENCE VGFSHPVVVE PPEGITFEVP EPTRVRVSGI DKQKVGQVAA NIRAIRKPSA DATA SEQUENCE YHEKGIYYAG EPVR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.852 176.870 -0.030 0.000 1.165 7 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 7 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 8 P HA 0.015 nan 4.420 nan 0.000 0.217 8 P C 0.319 177.606 177.300 -0.022 0.000 1.176 8 P CA -0.083 63.002 63.100 -0.025 0.000 0.852 8 P CB 0.162 31.845 31.700 -0.028 0.000 0.571 9 I N -1.477 119.079 120.570 -0.022 0.000 7.356 9 I HA -0.102 4.068 4.170 -0.000 0.000 0.126 9 I C -2.482 173.628 176.117 -0.013 0.000 1.829 9 I CA -0.169 61.121 61.300 -0.018 0.000 2.068 9 I CB -1.261 36.727 38.000 -0.020 0.000 3.620 9 I HN 0.166 nan 8.210 nan 0.000 0.179 10 P HA 0.313 nan 4.420 nan 0.000 0.291 10 P C -0.290 177.004 177.300 -0.009 0.000 1.340 10 P CA -0.254 62.840 63.100 -0.009 0.000 0.799 10 P CB 1.241 32.935 31.700 -0.010 0.000 0.917 11 V N 7.308 127.218 119.914 -0.007 0.000 2.488 11 V HA 0.176 4.296 4.120 -0.000 0.000 0.277 11 V C -1.593 174.497 176.094 -0.007 0.000 1.046 11 V CA -1.189 61.107 62.300 -0.007 0.000 0.986 11 V CB 0.406 32.226 31.823 -0.005 0.000 0.989 11 V HN 0.530 nan 8.190 nan 0.000 0.475 12 P HA 0.263 nan 4.420 nan 0.000 0.277 12 P C 0.578 177.874 177.300 -0.007 0.000 1.276 12 P CA -0.628 62.467 63.100 -0.009 0.000 0.788 12 P CB 0.716 32.409 31.700 -0.012 0.000 1.114 13 K N 0.727 121.123 120.400 -0.007 0.000 1.992 13 K HA -0.112 4.208 4.320 -0.000 0.000 0.225 13 K C 2.097 178.695 176.600 -0.005 0.000 1.020 13 K CA 2.302 58.586 56.287 -0.006 0.000 1.042 13 K CB -1.598 30.899 32.500 -0.006 0.000 0.772 13 K HN 0.509 nan 8.250 nan 0.000 0.444 14 G N 0.585 109.383 108.800 -0.005 0.000 2.785 14 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 14 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 14 G C 0.422 175.322 174.900 -0.001 0.000 1.093 14 G CA 1.598 46.697 45.100 -0.003 0.000 0.740 14 G HN 0.459 nan 8.290 nan 0.000 0.629 15 V N -1.910 118.002 119.914 -0.002 0.000 2.775 15 V HA 0.656 4.776 4.120 -0.000 0.000 0.299 15 V C -0.179 175.915 176.094 -0.001 0.000 1.062 15 V CA -0.778 61.522 62.300 -0.001 0.000 1.063 15 V CB 1.627 33.449 31.823 -0.002 0.000 0.994 15 V HN 0.084 nan 8.190 nan 0.000 0.483 16 S N 2.887 118.587 115.700 0.001 0.000 2.707 16 S HA 0.578 5.048 4.470 -0.000 0.000 0.303 16 S C -0.550 174.050 174.600 0.001 0.000 1.132 16 S CA -0.549 57.651 58.200 0.001 0.000 1.046 16 S CB 1.518 64.719 63.200 0.001 0.000 1.004 16 S HN 0.750 nan 8.310 nan 0.000 0.483 17 V N 4.164 124.079 119.914 0.001 0.000 2.383 17 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 17 V C 0.024 176.119 176.094 0.001 0.000 1.036 17 V CA -0.360 61.941 62.300 0.001 0.000 0.889 17 V CB 1.166 32.990 31.823 0.001 0.000 0.985 17 V HN 0.744 nan 8.190 nan 0.000 0.459 18 E N 3.282 123.483 120.200 0.002 0.000 2.281 18 E HA 0.717 5.067 4.350 -0.000 0.000 0.262 18 E C -1.244 175.357 176.600 0.002 0.000 0.933 18 E CA -0.679 55.722 56.400 0.002 0.000 0.809 18 E CB 2.766 32.467 29.700 0.002 0.000 1.242 18 E HN 0.335 nan 8.360 nan 0.000 0.418 19 V N 0.645 120.560 119.914 0.002 0.000 2.577 19 V HA 0.632 4.752 4.120 -0.000 0.000 0.303 19 V C -0.140 175.955 176.094 0.001 0.000 1.042 19 V CA -0.648 61.653 62.300 0.002 0.000 0.872 19 V CB 1.468 33.292 31.823 0.002 0.000 0.998 19 V HN 0.829 nan 8.190 nan 0.000 0.423 20 A N 5.661 128.482 122.820 0.002 0.000 2.468 20 A HA 0.906 5.226 4.320 -0.000 0.000 0.277 20 A C -1.739 175.845 177.584 0.001 0.000 1.203 20 A CA -1.396 50.642 52.037 0.001 0.000 0.932 20 A CB 0.275 19.276 19.000 0.002 0.000 1.438 20 A HN 0.620 nan 8.150 nan 0.000 0.468 21 P HA -0.066 nan 4.420 nan 0.000 0.213 21 P C 0.873 178.174 177.300 0.001 0.000 1.176 21 P CA 2.259 65.359 63.100 0.001 0.000 0.919 21 P CB 0.110 31.811 31.700 0.002 0.000 0.791 22 G N -2.128 106.673 108.800 0.003 0.000 4.379 22 G HA2 0.252 4.212 3.960 -0.000 0.000 0.290 22 G HA3 0.252 4.212 3.960 -0.000 0.000 0.290 22 G C 0.216 175.119 174.900 0.005 0.000 1.065 22 G CA -0.264 44.838 45.100 0.004 0.000 0.833 22 G HN 0.109 nan 8.290 nan 0.000 0.512 23 R N -1.226 119.276 120.500 0.004 0.000 3.328 23 R HA 0.839 5.179 4.340 -0.000 0.000 0.232 23 R C -1.495 174.807 176.300 0.005 0.000 1.606 23 R CA -0.995 55.108 56.100 0.005 0.000 1.025 23 R CB 2.050 32.353 30.300 0.004 0.000 1.701 23 R HN 0.256 nan 8.270 nan 0.000 0.526 24 V N 1.442 121.359 119.914 0.004 0.000 3.678 24 V HA 0.112 4.232 4.120 -0.000 0.000 0.238 24 V C -1.629 174.467 176.094 0.004 0.000 1.328 24 V CA -0.681 61.621 62.300 0.004 0.000 1.037 24 V CB 0.964 32.789 31.823 0.005 0.000 0.979 24 V HN 0.572 nan 8.190 nan 0.000 0.487 25 K N 3.875 124.277 120.400 0.003 0.000 2.295 25 K HA 0.672 4.992 4.320 -0.000 0.000 0.270 25 K C -0.581 176.021 176.600 0.003 0.000 1.011 25 K CA -0.266 56.023 56.287 0.003 0.000 0.953 25 K CB 1.802 34.303 32.500 0.003 0.000 0.956 25 K HN 0.512 nan 8.250 nan 0.000 0.477 26 V N 3.629 123.546 119.914 0.004 0.000 2.501 26 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 26 V C -0.655 175.443 176.094 0.006 0.000 1.004 26 V CA -0.850 61.452 62.300 0.005 0.000 0.862 26 V CB 1.146 32.972 31.823 0.005 0.000 1.035 26 V HN 0.666 nan 8.190 nan 0.000 0.448 27 K N 2.501 122.904 120.400 0.005 0.000 2.143 27 K HA 0.810 5.130 4.320 -0.000 0.000 0.272 27 K C 0.405 177.009 176.600 0.007 0.000 1.001 27 K CA -0.194 56.097 56.287 0.006 0.000 0.915 27 K CB 2.157 34.660 32.500 0.004 0.000 1.047 27 K HN 0.802 nan 8.250 nan 0.000 0.458 28 G N 1.413 110.219 108.800 0.009 0.000 2.721 28 G HA2 0.292 4.252 3.960 -0.000 0.000 0.296 28 G HA3 0.292 4.252 3.960 -0.000 0.000 0.296 28 G C -2.458 172.450 174.900 0.013 0.000 1.383 28 G CA -0.961 44.144 45.100 0.009 0.000 0.788 28 G HN 0.263 nan 8.290 nan 0.000 0.500 29 P HA 0.031 nan 4.420 nan 0.000 0.222 29 P C 1.441 178.758 177.300 0.028 0.000 1.147 29 P CA 0.884 63.993 63.100 0.015 0.000 0.790 29 P CB 0.339 32.044 31.700 0.009 0.000 0.780 30 K N -1.276 119.148 120.400 0.040 0.000 2.379 30 K HA 0.347 4.667 4.320 -0.000 0.000 0.194 30 K C 1.207 177.839 176.600 0.053 0.000 1.031 30 K CA 0.593 56.922 56.287 0.070 0.000 1.037 30 K CB 0.393 32.964 32.500 0.118 0.000 0.824 30 K HN 0.199 nan 8.250 nan 0.000 0.516 31 G N 1.020 109.840 108.800 0.033 0.000 2.369 31 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.295 31 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.295 31 G C -1.844 173.066 174.900 0.016 0.000 1.298 31 G CA -0.860 44.252 45.100 0.021 0.000 0.940 31 G HN 0.022 nan 8.290 nan 0.000 0.536 32 E N -0.930 119.276 120.200 0.010 0.000 2.212 32 E HA 0.766 5.116 4.350 -0.000 0.000 0.270 32 E C -0.784 175.820 176.600 0.007 0.000 0.956 32 E CA -0.879 55.526 56.400 0.008 0.000 0.825 32 E CB 1.361 31.063 29.700 0.004 0.000 1.167 32 E HN 0.484 nan 8.360 nan 0.000 0.400 33 L N 2.840 124.067 121.223 0.008 0.000 2.464 33 L HA 0.382 4.722 4.340 -0.000 0.000 0.266 33 L C -0.698 176.175 176.870 0.006 0.000 0.965 33 L CA -0.836 54.009 54.840 0.007 0.000 0.833 33 L CB 2.131 44.196 42.059 0.010 0.000 1.296 33 L HN 0.536 nan 8.230 nan 0.000 0.405 34 E N 2.935 123.138 120.200 0.005 0.000 2.146 34 E HA 0.303 4.653 4.350 -0.000 0.000 0.282 34 E C -0.982 175.621 176.600 0.005 0.000 0.989 34 E CA -0.392 56.010 56.400 0.004 0.000 0.799 34 E CB 2.711 32.413 29.700 0.003 0.000 1.088 34 E HN 0.203 nan 8.360 nan 0.000 0.397 35 V N 6.423 126.341 119.914 0.006 0.000 2.250 35 V HA 0.171 4.291 4.120 -0.000 0.000 0.268 35 V C -2.045 174.054 176.094 0.007 0.000 1.043 35 V CA -1.763 60.541 62.300 0.007 0.000 0.814 35 V CB 0.822 32.649 31.823 0.006 0.000 1.072 35 V HN 0.484 nan 8.190 nan 0.000 0.451 36 P HA 0.090 nan 4.420 nan 0.000 0.264 36 P C -0.645 176.661 177.300 0.011 0.000 1.183 36 P CA 0.475 63.580 63.100 0.009 0.000 0.763 36 P CB 1.356 33.062 31.700 0.009 0.000 0.807 37 V N 1.741 121.661 119.914 0.011 0.000 2.841 37 V HA 0.232 4.352 4.120 -0.000 0.000 0.310 37 V C 0.495 176.597 176.094 0.014 0.000 1.090 37 V CA -0.883 61.425 62.300 0.014 0.000 0.930 37 V CB 1.900 33.731 31.823 0.013 0.000 1.014 37 V HN 0.625 nan 8.190 nan 0.000 0.425 38 S N 3.813 119.523 115.700 0.018 0.000 2.546 38 S HA 0.132 4.602 4.470 -0.000 0.000 0.290 38 S C -1.504 173.101 174.600 0.009 0.000 1.290 38 S CA -0.469 57.742 58.200 0.018 0.000 1.069 38 S CB 0.730 63.947 63.200 0.028 0.000 0.846 38 S HN 0.651 nan 8.310 nan 0.000 0.495 39 P HA 0.006 nan 4.420 nan 0.000 0.242 39 P C -0.171 177.121 177.300 -0.013 0.000 1.198 39 P CA 0.589 63.689 63.100 -0.000 0.000 0.756 39 P CB 0.024 31.727 31.700 0.005 0.000 0.911 40 E N -0.074 120.114 120.200 -0.020 0.000 2.452 40 E HA 0.276 4.626 4.350 -0.000 0.000 0.293 40 E C 0.288 176.824 176.600 -0.107 0.000 1.535 40 E CA 0.103 56.460 56.400 -0.072 0.000 1.816 40 E CB -0.244 29.418 29.700 -0.063 0.000 1.494 40 E HN 0.214 nan 8.360 nan 0.000 0.464 41 M N -0.084 119.475 119.600 -0.069 0.000 3.472 41 M HA 0.274 4.754 4.480 -0.000 0.000 0.293 41 M C -1.801 174.478 176.300 -0.036 0.000 1.316 41 M CA -0.479 54.787 55.300 -0.058 0.000 0.857 41 M CB 1.631 34.218 32.600 -0.022 0.000 1.708 41 M HN -0.073 nan 8.290 nan 0.000 0.505 42 R N 1.486 121.971 120.500 -0.025 0.000 2.714 42 R HA 0.524 4.864 4.340 -0.000 0.000 0.214 42 R C -1.915 174.381 176.300 -0.006 0.000 1.474 42 R CA -0.147 55.944 56.100 -0.016 0.000 1.435 42 R CB 0.499 30.787 30.300 -0.020 0.000 1.517 42 R HN 0.669 nan 8.270 nan 0.000 0.748 43 V N 0.271 120.185 119.914 0.000 0.000 2.350 43 V HA 0.714 4.834 4.120 -0.000 0.000 0.276 43 V C 0.008 176.104 176.094 0.004 0.000 1.028 43 V CA -0.530 61.774 62.300 0.006 0.000 0.860 43 V CB 1.382 33.214 31.823 0.014 0.000 0.990 43 V HN 0.008 nan 8.190 nan 0.000 0.453 44 V N 3.924 123.839 119.914 0.003 0.000 2.960 44 V HA 0.445 4.565 4.120 -0.000 0.000 0.315 44 V C 0.444 176.539 176.094 0.002 0.000 1.087 44 V CA -1.135 61.166 62.300 0.002 0.000 0.982 44 V CB 2.041 33.864 31.823 0.000 0.000 1.039 44 V HN 0.756 nan 8.190 nan 0.000 0.437 45 V N 3.396 123.311 119.914 0.001 0.000 2.810 45 V HA -0.084 4.036 4.120 -0.000 0.000 0.290 45 V C 0.498 176.592 176.094 0.001 0.000 1.029 45 V CA 0.797 63.097 62.300 0.001 0.000 1.219 45 V CB -1.371 30.452 31.823 0.001 0.000 0.829 45 V HN 1.027 nan 8.190 nan 0.000 0.457 46 E N 4.832 125.033 120.200 0.002 0.000 2.255 46 E HA 0.655 5.005 4.350 -0.000 0.000 0.256 46 E C -0.268 176.333 176.600 0.001 0.000 0.887 46 E CA -0.838 55.563 56.400 0.002 0.000 0.782 46 E CB 1.820 31.522 29.700 0.003 0.000 1.214 46 E HN 0.748 nan 8.360 nan 0.000 0.417 47 E N 1.077 121.278 120.200 0.001 0.000 4.179 47 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 47 E C 0.523 177.122 176.600 -0.001 0.000 1.422 47 E CA 0.622 57.022 56.400 0.000 0.000 2.251 47 E CB -1.192 28.508 29.700 0.001 0.000 2.090 47 E HN 0.724 nan 8.360 nan 0.000 0.508 48 G N -0.154 108.646 108.800 -0.001 0.000 2.985 48 G HA2 0.346 4.306 3.960 -0.000 0.000 0.209 48 G HA3 0.346 4.306 3.960 -0.000 0.000 0.209 48 G C 0.483 175.382 174.900 -0.003 0.000 1.165 48 G CA 0.871 45.970 45.100 -0.002 0.000 0.776 48 G HN 0.484 nan 8.290 nan 0.000 0.541 49 V N -3.504 116.409 119.914 -0.002 0.000 3.856 49 V HA 0.875 4.995 4.120 -0.000 0.000 0.302 49 V C -0.587 175.506 176.094 -0.002 0.000 1.389 49 V CA -0.926 61.373 62.300 -0.003 0.000 0.964 49 V CB 1.543 33.364 31.823 -0.003 0.000 1.227 49 V HN -0.112 nan 8.190 nan 0.000 0.474 50 V N -0.241 119.672 119.914 -0.002 0.000 3.178 50 V HA 0.751 4.871 4.120 -0.000 0.000 0.302 50 V C -0.713 175.381 176.094 0.001 0.000 1.262 50 V CA -0.620 61.680 62.300 -0.000 0.000 1.030 50 V CB 2.422 34.244 31.823 -0.002 0.000 1.074 50 V HN 0.983 nan 8.190 nan 0.000 0.438 51 R N 0.576 121.080 120.500 0.007 0.000 2.781 51 R HA 0.893 5.233 4.340 -0.000 0.000 0.269 51 R C -2.096 174.221 176.300 0.028 0.000 1.025 51 R CA -0.708 55.401 56.100 0.014 0.000 0.914 51 R CB 2.572 32.884 30.300 0.020 0.000 1.236 51 R HN 0.430 nan 8.270 nan 0.000 0.465 52 V N 1.266 121.214 119.914 0.057 0.000 2.851 52 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 52 V C -1.106 175.149 176.094 0.268 0.000 1.129 52 V CA -0.752 61.613 62.300 0.109 0.000 0.932 52 V CB 2.342 34.215 31.823 0.083 0.000 1.024 52 V HN 0.603 nan 8.190 nan 0.000 0.426 53 E N 2.819 123.120 120.200 0.167 0.000 2.263 53 E HA 0.481 4.831 4.350 -0.000 0.000 0.268 53 E C -0.929 175.541 176.600 -0.217 0.000 0.884 53 E CA -0.860 55.555 56.400 0.025 0.000 0.766 53 E CB 2.427 32.124 29.700 -0.005 0.000 1.196 53 E HN 0.793 nan 8.360 nan 0.000 0.416 54 R N 2.852 122.991 120.500 -0.602 0.000 2.459 54 R HA 0.450 4.790 4.340 -0.000 0.000 0.281 54 R C -1.636 174.456 176.300 -0.347 0.000 1.050 54 R CA -0.916 54.890 56.100 -0.489 0.000 1.055 54 R CB -0.148 29.811 30.300 -0.567 0.000 1.045 54 R HN 0.167 nan 8.270 nan 0.000 0.495 55 P HA -0.048 nan 4.420 nan 0.000 0.208 55 P C -0.309 176.959 177.300 -0.053 0.000 1.203 55 P CA 0.691 63.673 63.100 -0.196 0.000 0.920 55 P CB 0.083 31.659 31.700 -0.207 0.000 0.769 56 S N 0.081 115.868 115.700 0.144 0.000 2.707 56 S HA 0.223 4.693 4.470 -0.000 0.000 0.276 56 S C 0.319 175.040 174.600 0.201 0.000 1.179 56 S CA -0.483 57.854 58.200 0.229 0.000 0.992 56 S CB 0.417 63.766 63.200 0.248 0.000 1.030 56 S HN 0.106 nan 8.310 nan 0.000 0.554 57 D N 1.555 122.008 120.400 0.089 0.000 2.895 57 D HA 0.199 4.839 4.640 -0.000 0.000 0.258 57 D C -0.191 176.121 176.300 0.020 0.000 1.311 57 D CA 0.025 54.057 54.000 0.052 0.000 0.843 57 D CB 0.181 40.998 40.800 0.028 0.000 1.055 57 D HN 0.479 nan 8.370 nan 0.000 0.486 58 E N -0.041 120.148 120.200 -0.019 0.000 2.314 58 E HA 0.263 4.613 4.350 -0.000 0.000 0.262 58 E C 1.031 177.589 176.600 -0.070 0.000 1.093 58 E CA -0.772 55.565 56.400 -0.105 0.000 0.908 58 E CB 1.607 31.143 29.700 -0.273 0.000 1.091 58 E HN -0.205 nan 8.360 nan 0.000 0.425 59 R N 1.278 121.740 120.500 -0.063 0.000 2.196 59 R HA -0.238 4.102 4.340 -0.000 0.000 0.227 59 R C 2.062 178.359 176.300 -0.005 0.000 1.108 59 R CA 2.275 58.360 56.100 -0.025 0.000 0.884 59 R CB -0.481 29.803 30.300 -0.028 0.000 0.839 59 R HN 0.539 nan 8.270 nan 0.000 0.431 60 R N -1.207 119.274 120.500 -0.030 0.000 2.134 60 R HA -0.245 4.095 4.340 -0.000 0.000 0.248 60 R C 2.409 178.780 176.300 0.119 0.000 1.143 60 R CA 2.214 58.328 56.100 0.022 0.000 0.957 60 R CB -1.004 29.296 30.300 0.000 0.000 0.867 60 R HN 0.603 nan 8.270 nan 0.000 0.441 61 H N 0.525 119.599 119.070 0.006 0.000 2.267 61 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 61 H C 2.114 177.458 175.328 0.027 0.000 1.080 61 H CA 1.302 57.349 56.048 -0.003 0.000 1.278 61 H CB -0.003 29.738 29.762 -0.034 0.000 1.365 61 H HN 0.182 nan 8.280 nan 0.000 0.489 62 K N 0.439 120.943 120.400 0.172 0.000 2.218 62 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 62 K C 2.384 179.069 176.600 0.142 0.000 1.046 62 K CA 1.322 57.697 56.287 0.148 0.000 0.933 62 K CB 0.020 32.579 32.500 0.099 0.000 0.728 62 K HN 0.153 nan 8.250 nan 0.000 0.454 63 S N 1.087 116.853 115.700 0.110 0.000 2.395 63 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 63 S C 1.838 176.492 174.600 0.090 0.000 1.027 63 S CA 0.708 58.958 58.200 0.083 0.000 0.965 63 S CB -0.002 63.234 63.200 0.059 0.000 0.812 63 S HN 0.199 nan 8.310 nan 0.000 0.482 64 L N 0.348 121.638 121.223 0.112 0.000 2.240 64 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 64 L C 0.940 177.889 176.870 0.132 0.000 1.106 64 L CA 0.460 55.359 54.840 0.099 0.000 0.793 64 L CB -0.385 41.729 42.059 0.092 0.000 0.927 64 L HN 0.283 nan 8.230 nan 0.000 0.446 65 H N -0.163 118.922 119.070 0.025 0.000 2.764 65 H HA 0.343 4.899 4.556 -0.000 0.000 0.341 65 H C 0.932 176.269 175.328 0.014 0.000 1.072 65 H CA 0.465 56.520 56.048 0.012 0.000 1.444 65 H CB 1.012 30.783 29.762 0.016 0.000 1.458 65 H HN 0.223 nan 8.280 nan 0.000 0.572 66 G N 3.433 112.144 108.800 -0.148 0.000 2.812 66 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 66 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 66 G C 1.157 176.032 174.900 -0.042 0.000 1.275 66 G CA 0.443 45.476 45.100 -0.111 0.000 0.769 66 G HN 0.675 nan 8.290 nan 0.000 0.527 67 L N 1.715 122.939 121.223 0.002 0.000 2.131 67 L HA 0.186 4.526 4.340 -0.000 0.000 0.210 67 L C 2.651 179.524 176.870 0.004 0.000 1.092 67 L CA 3.554 58.400 54.840 0.010 0.000 0.759 67 L CB -0.865 41.211 42.059 0.027 0.000 0.903 67 L HN 0.469 nan 8.230 nan 0.000 0.435 68 T N -1.136 113.422 114.554 0.007 0.000 2.866 68 T HA -0.071 4.279 4.350 -0.000 0.000 0.250 68 T C 1.867 176.556 174.700 -0.018 0.000 1.033 68 T CA 0.888 62.991 62.100 0.005 0.000 1.145 68 T CB -0.235 68.650 68.868 0.027 0.000 0.866 68 T HN 0.262 nan 8.240 nan 0.000 0.434 69 R N 0.725 121.193 120.500 -0.053 0.000 2.224 69 R HA -0.246 4.094 4.340 -0.000 0.000 0.255 69 R C 2.208 178.478 176.300 -0.050 0.000 1.130 69 R CA 2.546 58.595 56.100 -0.084 0.000 0.957 69 R CB -0.725 29.476 30.300 -0.165 0.000 0.907 69 R HN 0.403 nan 8.270 nan 0.000 0.446 70 T N 0.705 115.234 114.554 -0.041 0.000 2.706 70 T HA -0.039 4.311 4.350 -0.000 0.000 0.255 70 T C 1.849 176.541 174.700 -0.014 0.000 1.048 70 T CA 1.017 63.102 62.100 -0.026 0.000 1.153 70 T CB -0.374 68.482 68.868 -0.021 0.000 0.865 70 T HN 0.172 nan 8.240 nan 0.000 0.414 71 L N 0.545 121.763 121.223 -0.008 0.000 2.171 71 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 71 L C 2.313 179.182 176.870 -0.001 0.000 1.084 71 L CA 1.064 55.903 54.840 -0.001 0.000 0.771 71 L CB -0.468 41.593 42.059 0.004 0.000 0.890 71 L HN 0.285 nan 8.230 nan 0.000 0.437 72 I N -0.752 119.815 120.570 -0.005 0.000 2.188 72 I HA -0.186 3.984 4.170 -0.000 0.000 0.237 72 I C 2.798 178.912 176.117 -0.006 0.000 1.073 72 I CA 1.498 62.795 61.300 -0.004 0.000 1.359 72 I CB -1.534 36.462 38.000 -0.006 0.000 1.083 72 I HN 0.191 nan 8.210 nan 0.000 0.412 73 A N 1.449 124.262 122.820 -0.011 0.000 1.971 73 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 73 A C 2.006 179.585 177.584 -0.008 0.000 1.182 73 A CA 2.195 54.225 52.037 -0.012 0.000 0.649 73 A CB -0.848 18.142 19.000 -0.017 0.000 0.818 73 A HN 0.521 nan 8.150 nan 0.000 0.458 74 N N 0.114 118.812 118.700 -0.005 0.000 2.188 74 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 74 N C 1.884 177.397 175.510 0.004 0.000 1.018 74 N CA 1.447 54.497 53.050 -0.000 0.000 0.858 74 N CB -0.595 37.893 38.487 0.002 0.000 0.989 74 N HN 0.501 nan 8.380 nan 0.000 0.426 75 A N 0.920 123.742 122.820 0.004 0.000 1.972 75 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 75 A C 2.487 180.074 177.584 0.006 0.000 1.169 75 A CA 1.043 53.084 52.037 0.007 0.000 0.635 75 A CB -0.604 18.399 19.000 0.006 0.000 0.810 75 A HN 0.080 nan 8.150 nan 0.000 0.446 76 V N 0.305 120.220 119.914 0.001 0.000 2.221 76 V HA -0.254 3.866 4.120 -0.000 0.000 0.240 76 V C 2.324 178.416 176.094 -0.003 0.000 1.041 76 V CA 2.224 64.523 62.300 -0.002 0.000 0.991 76 V CB -0.738 31.081 31.823 -0.006 0.000 0.634 76 V HN 0.532 nan 8.190 nan 0.000 0.450 77 K N 0.325 120.721 120.400 -0.007 0.000 2.293 77 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 77 K C 2.021 178.616 176.600 -0.008 0.000 1.045 77 K CA 1.379 57.658 56.287 -0.013 0.000 0.933 77 K CB -0.582 31.909 32.500 -0.015 0.000 0.736 77 K HN 0.610 nan 8.250 nan 0.000 0.463 78 G N 0.956 109.760 108.800 0.008 0.000 2.430 78 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 78 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 78 G C 1.436 176.361 174.900 0.042 0.000 1.146 78 G CA 0.763 45.881 45.100 0.030 0.000 0.793 78 G HN 0.260 nan 8.290 nan 0.000 0.537 79 V N -0.446 119.483 119.914 0.025 0.000 3.623 79 V HA 0.279 4.399 4.120 -0.000 0.000 0.271 79 V C 0.839 176.942 176.094 0.015 0.000 1.248 79 V CA 0.661 62.979 62.300 0.029 0.000 1.156 79 V CB -0.300 31.534 31.823 0.019 0.000 0.870 79 V HN 0.332 nan 8.190 nan 0.000 0.453 80 S N 0.114 115.810 115.700 -0.007 0.000 2.158 80 S HA 0.479 4.949 4.470 -0.000 0.000 0.160 80 S C -0.317 174.238 174.600 -0.076 0.000 1.693 80 S CA -0.400 57.782 58.200 -0.031 0.000 1.251 80 S CB -0.152 63.032 63.200 -0.026 0.000 1.153 80 S HN 0.578 nan 8.310 nan 0.000 0.439 81 E N 0.351 120.472 120.200 -0.131 0.000 5.642 81 E HA -0.156 4.194 4.350 -0.000 0.000 0.186 81 E C 0.431 176.897 176.600 -0.224 0.000 1.588 81 E CA 0.623 56.845 56.400 -0.297 0.000 1.263 81 E CB -1.240 28.312 29.700 -0.247 0.000 1.005 81 E HN 0.961 nan 8.360 nan 0.000 0.322 82 G N 1.772 110.449 108.800 -0.205 0.000 4.162 82 G HA2 0.163 4.123 3.960 -0.000 0.000 0.252 82 G HA3 0.163 4.123 3.960 -0.000 0.000 0.252 82 G C 0.539 175.504 174.900 0.109 0.000 1.064 82 G CA -0.180 44.902 45.100 -0.030 0.000 0.850 82 G HN 0.466 nan 8.290 nan 0.000 0.454 83 Y N 1.312 121.610 120.300 -0.003 0.000 2.229 83 Y HA 0.134 4.684 4.550 -0.000 0.000 0.203 83 Y C 1.896 177.796 175.900 -0.000 0.000 0.940 83 Y CA 0.943 59.044 58.100 0.002 0.000 0.928 83 Y CB -0.702 37.763 38.460 0.008 0.000 0.947 83 Y HN 0.337 nan 8.280 nan 0.000 0.549 84 S N -0.110 115.713 115.700 0.206 0.000 3.880 84 S HA -0.196 4.274 4.470 -0.000 0.000 0.639 84 S C -0.752 173.891 174.600 0.071 0.000 1.856 84 S CA 0.341 58.595 58.200 0.089 0.000 2.023 84 S CB -0.773 62.447 63.200 0.033 0.000 0.328 84 S HN 0.839 nan 8.310 nan 0.000 1.793 85 K N 0.581 120.992 120.400 0.018 0.000 6.826 85 K HA -0.165 4.155 4.320 -0.000 0.000 0.788 85 K C -0.890 175.722 176.600 0.020 0.000 2.287 85 K CA 1.707 57.980 56.287 -0.023 0.000 1.704 85 K CB -1.467 31.003 32.500 -0.049 0.000 2.053 85 K HN 1.013 nan 8.250 nan 0.000 0.296 86 E N 5.384 125.595 120.200 0.019 0.000 2.367 86 E HA 0.655 5.005 4.350 -0.000 0.000 0.273 86 E C -0.589 176.068 176.600 0.095 0.000 0.903 86 E CA -1.032 55.403 56.400 0.058 0.000 0.764 86 E CB 1.511 31.245 29.700 0.058 0.000 1.252 86 E HN 0.397 nan 8.360 nan 0.000 0.446 87 L N 0.935 122.222 121.223 0.107 0.000 2.354 87 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 87 L C -0.555 176.383 176.870 0.114 0.000 1.005 87 L CA -1.332 53.599 54.840 0.152 0.000 0.819 87 L CB 1.595 43.741 42.059 0.145 0.000 1.311 87 L HN 0.334 nan 8.230 nan 0.000 0.423 88 L N 4.099 125.409 121.223 0.144 0.000 2.295 88 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 88 L C -0.099 176.853 176.870 0.137 0.000 1.018 88 L CA -0.422 54.480 54.840 0.103 0.000 0.841 88 L CB 1.113 43.212 42.059 0.066 0.000 1.218 88 L HN 0.528 nan 8.230 nan 0.000 0.424 89 I N 2.083 122.717 120.570 0.107 0.000 2.575 89 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 89 I C -0.077 176.112 176.117 0.121 0.000 1.085 89 I CA 0.324 61.709 61.300 0.143 0.000 1.403 89 I CB 0.531 38.590 38.000 0.098 0.000 1.409 89 I HN 0.335 nan 8.210 nan 0.000 0.557 90 K N 4.547 125.050 120.400 0.172 0.000 2.422 90 K HA 0.820 5.140 4.320 -0.000 0.000 0.251 90 K C -0.554 176.080 176.600 0.057 0.000 0.933 90 K CA -0.541 55.780 56.287 0.057 0.000 0.798 90 K CB 1.857 34.310 32.500 -0.077 0.000 1.238 90 K HN 1.188 nan 8.250 nan 0.000 0.428 91 G N 2.001 110.751 108.800 -0.083 0.000 2.634 91 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.568 91 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.568 91 G C 0.651 175.398 174.900 -0.256 0.000 1.495 91 G CA -0.819 44.091 45.100 -0.316 0.000 0.903 91 G HN 0.484 nan 8.290 nan 0.000 0.646 92 I N 1.280 121.703 120.570 -0.245 0.000 2.345 92 I HA -0.328 3.842 4.170 -0.000 0.000 0.228 92 I C 2.727 178.800 176.117 -0.074 0.000 0.960 92 I CA 2.626 63.842 61.300 -0.140 0.000 1.262 92 I CB -0.247 37.674 38.000 -0.132 0.000 0.969 92 I HN 0.720 nan 8.210 nan 0.000 0.385 93 G N -0.840 107.923 108.800 -0.062 0.000 2.920 93 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.208 93 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.208 93 G C 0.183 175.226 174.900 0.238 0.000 1.159 93 G CA -0.154 44.993 45.100 0.079 0.000 0.784 93 G HN 0.142 nan 8.290 nan 0.000 0.535 94 Y N 1.491 121.770 120.300 -0.036 0.000 2.377 94 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 94 Y C 1.006 176.889 175.900 -0.028 0.000 1.108 94 Y CA -1.468 56.608 58.100 -0.040 0.000 1.308 94 Y CB 0.431 38.866 38.460 -0.041 0.000 1.216 94 Y HN 0.317 nan 8.280 nan 0.000 0.518 95 R N 0.959 121.519 120.500 0.100 0.000 2.664 95 R HA 0.908 5.248 4.340 -0.000 0.000 0.266 95 R C -1.947 174.354 176.300 0.002 0.000 1.046 95 R CA -1.101 55.027 56.100 0.046 0.000 0.885 95 R CB 1.200 31.522 30.300 0.036 0.000 1.254 95 R HN 0.563 nan 8.270 nan 0.000 0.465 96 A N 2.046 124.864 122.820 -0.004 0.000 2.325 96 A HA 0.802 5.122 4.320 -0.000 0.000 0.333 96 A C -0.682 176.892 177.584 -0.016 0.000 1.155 96 A CA -0.814 51.208 52.037 -0.025 0.000 0.814 96 A CB 1.550 20.528 19.000 -0.037 0.000 1.206 96 A HN 0.805 nan 8.150 nan 0.000 0.482 97 R N 0.981 121.469 120.500 -0.020 0.000 2.869 97 R HA 0.779 5.119 4.340 -0.000 0.000 0.263 97 R C -2.082 174.219 176.300 0.002 0.000 1.066 97 R CA -0.656 55.440 56.100 -0.006 0.000 0.960 97 R CB 1.327 31.623 30.300 -0.006 0.000 1.221 97 R HN 0.643 nan 8.270 nan 0.000 0.474 98 L N 0.824 122.057 121.223 0.018 0.000 2.341 98 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 98 L C -1.430 175.460 176.870 0.034 0.000 1.009 98 L CA -0.578 54.286 54.840 0.039 0.000 0.819 98 L CB 2.424 44.514 42.059 0.052 0.000 1.323 98 L HN 0.372 nan 8.230 nan 0.000 0.425 99 V N 4.475 124.417 119.914 0.046 0.000 2.763 99 V HA 0.663 4.783 4.120 -0.000 0.000 0.257 99 V C 0.375 176.492 176.094 0.039 0.000 0.906 99 V CA 0.196 62.517 62.300 0.034 0.000 0.894 99 V CB 0.139 31.978 31.823 0.027 0.000 1.052 99 V HN 1.177 nan 8.190 nan 0.000 0.491 100 G N 4.219 113.039 108.800 0.033 0.000 2.512 100 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.240 100 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.240 100 G C 0.567 175.487 174.900 0.034 0.000 1.246 100 G CA 0.391 45.507 45.100 0.026 0.000 0.919 100 G HN 0.547 nan 8.290 nan 0.000 0.577 101 R N 0.964 121.475 120.500 0.018 0.000 2.276 101 R HA 0.392 4.732 4.340 -0.000 0.000 0.203 101 R C 1.620 177.956 176.300 0.060 0.000 1.017 101 R CA 0.850 56.950 56.100 0.001 0.000 1.010 101 R CB -0.258 30.010 30.300 -0.054 0.000 0.900 101 R HN 0.885 nan 8.270 nan 0.000 0.469 102 A N 1.579 124.456 122.820 0.095 0.000 2.313 102 A HA 0.348 4.668 4.320 -0.000 0.000 0.261 102 A C -0.471 177.245 177.584 0.219 0.000 1.090 102 A CA -0.424 51.716 52.037 0.172 0.000 0.807 102 A CB 0.481 19.541 19.000 0.101 0.000 1.055 102 A HN 0.154 nan 8.150 nan 0.000 0.492 103 L N 0.365 121.719 121.223 0.218 0.000 2.343 103 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 103 L C -0.263 176.607 176.870 0.001 0.000 0.996 103 L CA -0.087 54.789 54.840 0.059 0.000 0.831 103 L CB 1.468 43.410 42.059 -0.196 0.000 1.232 103 L HN 0.772 nan 8.230 nan 0.000 0.413 104 E N 6.572 126.768 120.200 -0.007 0.000 2.173 104 E HA 0.401 4.751 4.350 -0.000 0.000 0.249 104 E C -1.410 175.168 176.600 -0.037 0.000 0.923 104 E CA -0.608 55.782 56.400 -0.017 0.000 0.754 104 E CB 0.662 30.356 29.700 -0.010 0.000 1.177 104 E HN 0.767 nan 8.360 nan 0.000 0.430 105 L N 1.837 123.029 121.223 -0.051 0.000 2.334 105 L HA 0.730 5.070 4.340 -0.000 0.000 0.275 105 L C -0.294 176.533 176.870 -0.072 0.000 1.036 105 L CA -0.809 53.992 54.840 -0.065 0.000 0.807 105 L CB 1.768 43.776 42.059 -0.085 0.000 1.231 105 L HN 0.290 nan 8.230 nan 0.000 0.438 106 T N 0.021 114.516 114.554 -0.098 0.000 2.791 106 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 106 T C 0.008 174.520 174.700 -0.313 0.000 0.999 106 T CA -0.407 61.614 62.100 -0.131 0.000 0.952 106 T CB 1.253 70.078 68.868 -0.072 0.000 0.938 106 T HN 0.835 nan 8.240 nan 0.000 0.444 107 V N 0.368 119.956 119.914 -0.544 0.000 2.666 107 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 107 V C 1.138 176.333 176.094 -1.499 0.000 1.156 107 V CA 0.111 61.626 62.300 -1.308 0.000 1.274 107 V CB -0.443 30.773 31.823 -1.012 0.000 1.536 107 V HN 1.435 nan 8.190 nan 0.000 0.640 108 G N 0.803 109.188 108.800 -0.692 0.000 2.299 108 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.237 108 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.237 108 G C -0.183 174.639 174.900 -0.130 0.000 1.027 108 G CA 0.183 45.179 45.100 -0.172 0.000 0.619 108 G HN 0.597 nan 8.290 nan 0.000 0.513 109 F N 2.403 122.325 119.950 -0.046 0.000 2.563 109 F HA 0.406 4.933 4.527 -0.000 0.000 0.363 109 F C 1.975 177.797 175.800 0.037 0.000 1.123 109 F CA -0.093 57.907 58.000 0.000 0.000 1.307 109 F CB 0.979 39.971 39.000 -0.013 0.000 1.115 109 F HN 0.250 nan 8.300 nan 0.000 0.592 110 S N 0.280 116.142 115.700 0.271 0.000 2.776 110 S HA -0.067 4.403 4.470 -0.000 0.000 0.242 110 S C -0.078 174.686 174.600 0.273 0.000 0.977 110 S CA 0.632 58.950 58.200 0.197 0.000 0.985 110 S CB -1.149 62.134 63.200 0.139 0.000 0.782 110 S HN 0.758 nan 8.310 nan 0.000 0.542 111 H N 0.220 119.358 119.070 0.114 0.000 3.121 111 H HA 0.419 4.975 4.556 -0.000 0.000 0.337 111 H C -2.855 172.529 175.328 0.093 0.000 1.198 111 H CA -1.004 55.089 56.048 0.074 0.000 1.274 111 H CB 1.532 31.318 29.762 0.040 0.000 1.954 111 H HN 0.002 nan 8.280 nan 0.000 0.531 112 P HA 0.192 nan 4.420 nan 0.000 0.273 112 P C -0.910 176.405 177.300 0.025 0.000 1.250 112 P CA -0.388 62.681 63.100 -0.052 0.000 0.793 112 P CB 1.155 32.776 31.700 -0.132 0.000 1.011 113 V N 1.008 120.939 119.914 0.029 0.000 2.443 113 V HA 0.211 4.331 4.120 -0.000 0.000 0.293 113 V C 0.291 176.394 176.094 0.015 0.000 1.021 113 V CA -0.822 61.503 62.300 0.041 0.000 0.848 113 V CB 1.681 33.548 31.823 0.073 0.000 0.998 113 V HN 0.448 nan 8.190 nan 0.000 0.424 114 V N 3.577 123.505 119.914 0.023 0.000 2.439 114 V HA 0.706 4.826 4.120 -0.000 0.000 0.282 114 V C -0.206 175.915 176.094 0.044 0.000 1.039 114 V CA -0.451 61.866 62.300 0.029 0.000 0.913 114 V CB 1.513 33.356 31.823 0.033 0.000 0.983 114 V HN 0.505 nan 8.190 nan 0.000 0.460 115 V N 4.791 124.744 119.914 0.064 0.000 2.260 115 V HA 0.307 4.427 4.120 -0.000 0.000 0.263 115 V C 0.474 176.708 176.094 0.234 0.000 1.036 115 V CA -0.358 62.010 62.300 0.113 0.000 0.874 115 V CB 0.566 32.423 31.823 0.057 0.000 1.116 115 V HN 1.066 nan 8.190 nan 0.000 0.454 116 E N 6.327 126.617 120.200 0.150 0.000 2.493 116 E HA 0.044 4.394 4.350 -0.000 0.000 0.255 116 E C -2.095 174.577 176.600 0.119 0.000 0.999 116 E CA -0.907 55.566 56.400 0.122 0.000 0.934 116 E CB 1.177 30.911 29.700 0.057 0.000 0.940 116 E HN 0.384 nan 8.360 nan 0.000 0.473 117 P HA 0.188 nan 4.420 nan 0.000 0.271 117 P C -2.422 174.789 177.300 -0.149 0.000 1.218 117 P CA -1.062 61.900 63.100 -0.230 0.000 0.780 117 P CB 0.529 31.744 31.700 -0.809 0.000 0.901 118 P HA 0.193 nan 4.420 nan 0.000 0.289 118 P C -0.178 177.060 177.300 -0.105 0.000 1.299 118 P CA -0.275 62.779 63.100 -0.076 0.000 0.766 118 P CB 0.423 32.102 31.700 -0.035 0.000 1.226 119 E N -0.531 119.626 120.200 -0.071 0.000 2.465 119 E HA 0.289 4.639 4.350 -0.000 0.000 0.260 119 E C 0.972 177.519 176.600 -0.088 0.000 0.980 119 E CA 1.343 57.700 56.400 -0.072 0.000 0.927 119 E CB -1.041 28.631 29.700 -0.046 0.000 0.934 119 E HN 0.742 nan 8.360 nan 0.000 0.459 120 G N 4.249 112.987 108.800 -0.103 0.000 2.273 120 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 120 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 120 G C -0.022 174.779 174.900 -0.164 0.000 1.047 120 G CA 0.430 45.460 45.100 -0.116 0.000 0.869 120 G HN 0.455 nan 8.290 nan 0.000 0.502 121 I N -0.265 120.171 120.570 -0.222 0.000 2.656 121 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 121 I C -0.145 175.723 176.117 -0.414 0.000 1.144 121 I CA -0.752 60.370 61.300 -0.296 0.000 1.038 121 I CB 2.593 40.425 38.000 -0.281 0.000 1.244 121 I HN 0.078 nan 8.210 nan 0.000 0.420 122 T N 4.922 119.245 114.554 -0.384 0.000 2.893 122 T HA 0.583 4.933 4.350 -0.000 0.000 0.291 122 T C -0.768 173.833 174.700 -0.165 0.000 1.028 122 T CA -0.470 61.430 62.100 -0.333 0.000 0.995 122 T CB 1.379 70.115 68.868 -0.220 0.000 1.051 122 T HN 0.174 nan 8.240 nan 0.000 0.470 123 F N 1.554 121.481 119.950 -0.039 0.000 2.436 123 F HA 0.443 4.970 4.527 -0.000 0.000 0.340 123 F C 0.812 176.609 175.800 -0.005 0.000 1.113 123 F CA -1.153 56.838 58.000 -0.015 0.000 1.022 123 F CB 1.439 40.435 39.000 -0.006 0.000 1.128 123 F HN 0.278 nan 8.300 nan 0.000 0.466 124 E N 2.711 123.037 120.200 0.210 0.000 2.179 124 E HA 0.376 4.726 4.350 -0.000 0.000 0.275 124 E C -0.687 175.960 176.600 0.079 0.000 0.945 124 E CA -0.493 55.977 56.400 0.118 0.000 0.792 124 E CB 2.763 32.523 29.700 0.100 0.000 1.125 124 E HN 0.326 nan 8.360 nan 0.000 0.397 125 V N 4.447 124.397 119.914 0.060 0.000 2.562 125 V HA 0.090 4.210 4.120 -0.000 0.000 0.274 125 V C -1.403 174.711 176.094 0.032 0.000 1.075 125 V CA -0.904 61.418 62.300 0.037 0.000 1.204 125 V CB 0.627 32.469 31.823 0.031 0.000 1.478 125 V HN 0.514 nan 8.190 nan 0.000 0.622 126 P HA -0.117 nan 4.420 nan 0.000 0.208 126 P C 0.460 177.773 177.300 0.021 0.000 1.189 126 P CA 1.420 64.537 63.100 0.028 0.000 0.931 126 P CB 0.420 32.138 31.700 0.030 0.000 0.783 127 E N -0.516 119.696 120.200 0.019 0.000 2.385 127 E HA 0.125 4.475 4.350 -0.000 0.000 0.254 127 E C -1.617 174.992 176.600 0.014 0.000 1.228 127 E CA -1.758 54.651 56.400 0.015 0.000 0.956 127 E CB -0.503 29.205 29.700 0.013 0.000 1.116 127 E HN 0.265 nan 8.360 nan 0.000 0.507 128 P HA -0.008 nan 4.420 nan 0.000 0.251 128 P C 0.680 177.990 177.300 0.016 0.000 1.223 128 P CA 0.945 64.052 63.100 0.012 0.000 0.796 128 P CB 0.244 31.951 31.700 0.011 0.000 1.068 129 T N -3.778 110.786 114.554 0.018 0.000 3.200 129 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 129 T C 0.515 175.231 174.700 0.027 0.000 1.009 129 T CA -0.480 61.635 62.100 0.025 0.000 0.907 129 T CB 0.056 68.938 68.868 0.023 0.000 1.120 129 T HN -0.102 nan 8.240 nan 0.000 0.534 130 R N 0.428 120.941 120.500 0.022 0.000 2.621 130 R HA 0.773 5.113 4.340 -0.000 0.000 0.292 130 R C -1.756 174.558 176.300 0.023 0.000 0.969 130 R CA -0.710 55.407 56.100 0.028 0.000 0.887 130 R CB 2.677 32.993 30.300 0.028 0.000 1.180 130 R HN 0.154 nan 8.270 nan 0.000 0.450 131 V N 3.440 123.370 119.914 0.026 0.000 2.851 131 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 131 V C -0.923 175.192 176.094 0.035 0.000 1.129 131 V CA -0.931 61.375 62.300 0.010 0.000 0.932 131 V CB 2.524 34.318 31.823 -0.049 0.000 1.024 131 V HN 0.821 nan 8.190 nan 0.000 0.426 132 R N 2.576 123.113 120.500 0.061 0.000 2.725 132 R HA 0.901 5.241 4.340 -0.000 0.000 0.277 132 R C -2.044 174.350 176.300 0.157 0.000 0.987 132 R CA -0.799 55.356 56.100 0.092 0.000 0.901 132 R CB 2.210 32.565 30.300 0.091 0.000 1.207 132 R HN 0.323 nan 8.270 nan 0.000 0.463 133 V N 1.857 121.871 119.914 0.166 0.000 2.398 133 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 133 V C -0.332 175.837 176.094 0.124 0.000 1.026 133 V CA -0.542 61.895 62.300 0.229 0.000 0.868 133 V CB 1.820 33.794 31.823 0.252 0.000 0.982 133 V HN 0.857 nan 8.190 nan 0.000 0.443 134 S N 3.344 119.055 115.700 0.018 0.000 2.442 134 S HA 0.832 5.302 4.470 -0.000 0.000 0.297 134 S C 0.284 174.691 174.600 -0.321 0.000 1.131 134 S CA -0.441 57.640 58.200 -0.198 0.000 1.092 134 S CB 1.508 64.440 63.200 -0.447 0.000 0.998 134 S HN 1.116 nan 8.310 nan 0.000 0.478 135 G N 0.996 109.668 108.800 -0.214 0.000 2.718 135 G HA2 0.550 4.510 3.960 -0.000 0.000 0.295 135 G HA3 0.550 4.510 3.960 -0.000 0.000 0.295 135 G C -0.244 174.694 174.900 0.063 0.000 1.421 135 G CA -0.731 44.296 45.100 -0.123 0.000 0.902 135 G HN 0.509 nan 8.290 nan 0.000 0.501 136 I N 0.315 120.903 120.570 0.030 0.000 3.226 136 I HA 0.101 4.271 4.170 -0.000 0.000 0.277 136 I C 1.738 177.894 176.117 0.064 0.000 1.243 136 I CA 0.294 61.651 61.300 0.096 0.000 1.459 136 I CB -0.028 38.003 38.000 0.052 0.000 1.093 136 I HN 0.534 nan 8.210 nan 0.000 0.453 137 D N 0.773 121.195 120.400 0.037 0.000 1.992 137 D HA -0.042 4.598 4.640 -0.000 0.000 0.280 137 D C 1.745 178.065 176.300 0.033 0.000 1.060 137 D CA 1.096 55.112 54.000 0.027 0.000 0.877 137 D CB 0.571 41.378 40.800 0.013 0.000 1.010 137 D HN 0.097 nan 8.370 nan 0.000 0.385 138 K N -1.878 118.539 120.400 0.029 0.000 1.733 138 K HA -0.192 4.128 4.320 -0.000 0.000 0.362 138 K C 1.583 178.195 176.600 0.020 0.000 1.481 138 K CA 0.738 57.040 56.287 0.026 0.000 1.708 138 K CB -1.228 31.284 32.500 0.020 0.000 1.665 138 K HN 0.043 nan 8.250 nan 0.000 0.309 139 Q N 2.220 122.031 119.800 0.018 0.000 2.061 139 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 139 Q C 1.186 177.199 176.000 0.022 0.000 0.984 139 Q CA 2.471 58.285 55.803 0.018 0.000 0.846 139 Q CB -0.044 28.704 28.738 0.015 0.000 0.902 139 Q HN 0.417 nan 8.270 nan 0.000 0.421 140 K N -0.758 119.654 120.400 0.019 0.000 2.504 140 K HA 0.025 4.345 4.320 -0.000 0.000 0.195 140 K C 1.706 178.324 176.600 0.031 0.000 1.036 140 K CA 0.597 56.895 56.287 0.019 0.000 0.984 140 K CB 0.309 32.811 32.500 0.004 0.000 0.788 140 K HN 0.068 nan 8.250 nan 0.000 0.488 141 V N -0.005 119.928 119.914 0.032 0.000 2.326 141 V HA -0.057 4.063 4.120 -0.000 0.000 0.238 141 V C 2.300 178.418 176.094 0.041 0.000 1.038 141 V CA 1.925 64.250 62.300 0.042 0.000 1.032 141 V CB -0.721 31.123 31.823 0.036 0.000 0.675 141 V HN 0.397 nan 8.190 nan 0.000 0.467 142 G N -0.561 108.251 108.800 0.021 0.000 2.545 142 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.222 142 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.222 142 G C 1.512 176.447 174.900 0.060 0.000 1.126 142 G CA 0.998 46.109 45.100 0.018 0.000 0.754 142 G HN 0.412 nan 8.290 nan 0.000 0.583 143 Q N 0.005 119.840 119.800 0.058 0.000 1.967 143 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 143 Q C 3.078 179.131 176.000 0.088 0.000 0.985 143 Q CA 1.256 57.099 55.803 0.068 0.000 0.839 143 Q CB -1.026 27.743 28.738 0.052 0.000 0.906 143 Q HN 0.358 nan 8.270 nan 0.000 0.423 144 V N 1.445 121.418 119.914 0.098 0.000 2.490 144 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 144 V C 2.347 178.525 176.094 0.139 0.000 1.061 144 V CA 1.540 63.922 62.300 0.138 0.000 1.064 144 V CB -1.133 30.809 31.823 0.199 0.000 0.670 144 V HN 0.346 nan 8.190 nan 0.000 0.461 145 A N 0.387 123.285 122.820 0.130 0.000 1.841 145 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 145 A C 2.463 180.198 177.584 0.251 0.000 1.199 145 A CA 2.465 54.594 52.037 0.154 0.000 0.621 145 A CB -1.078 17.956 19.000 0.057 0.000 0.835 145 A HN 0.580 nan 8.150 nan 0.000 0.445 146 A N -0.347 122.631 122.820 0.263 0.000 1.933 146 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 146 A C 1.910 179.554 177.584 0.100 0.000 1.175 146 A CA 1.649 53.820 52.037 0.224 0.000 0.628 146 A CB -0.972 18.148 19.000 0.199 0.000 0.814 146 A HN 0.730 nan 8.150 nan 0.000 0.444 147 N N -0.290 118.465 118.700 0.092 0.000 2.192 147 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 147 N C 1.467 177.002 175.510 0.041 0.000 1.013 147 N CA 1.309 54.395 53.050 0.061 0.000 0.863 147 N CB -0.176 38.354 38.487 0.072 0.000 0.990 147 N HN 0.372 nan 8.380 nan 0.000 0.430 148 I N 0.946 121.541 120.570 0.043 0.000 2.277 148 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 148 I C 2.351 178.463 176.117 -0.008 0.000 1.094 148 I CA 0.944 62.242 61.300 -0.003 0.000 1.393 148 I CB -1.092 36.883 38.000 -0.040 0.000 1.078 148 I HN 0.105 nan 8.210 nan 0.000 0.417 149 R N 1.098 121.598 120.500 -0.001 0.000 2.170 149 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 149 R C 2.184 178.434 176.300 -0.084 0.000 1.145 149 R CA 1.478 57.530 56.100 -0.080 0.000 0.984 149 R CB -0.033 30.144 30.300 -0.204 0.000 0.869 149 R HN 0.364 nan 8.270 nan 0.000 0.455 150 A N 0.930 123.728 122.820 -0.037 0.000 1.968 150 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 150 A C 1.932 179.527 177.584 0.019 0.000 1.169 150 A CA 0.843 52.868 52.037 -0.019 0.000 0.638 150 A CB -0.275 18.724 19.000 -0.002 0.000 0.812 150 A HN 0.253 nan 8.150 nan 0.000 0.446 151 I N -1.158 119.432 120.570 0.033 0.000 2.300 151 I HA -0.167 4.003 4.170 -0.000 0.000 0.252 151 I C 1.299 177.517 176.117 0.168 0.000 1.119 151 I CA 1.548 62.914 61.300 0.110 0.000 1.384 151 I CB -0.822 37.224 38.000 0.077 0.000 1.062 151 I HN 0.398 nan 8.210 nan 0.000 0.426 152 R N 1.609 122.123 120.500 0.024 0.000 3.107 152 R HA 0.119 4.459 4.340 -0.000 0.000 0.224 152 R C -0.207 176.048 176.300 -0.074 0.000 1.734 152 R CA -0.468 55.609 56.100 -0.037 0.000 1.303 152 R CB 0.363 30.537 30.300 -0.210 0.000 1.570 152 R HN 0.020 nan 8.270 nan 0.000 0.606 153 K N 2.699 123.051 120.400 -0.079 0.000 2.285 153 K HA 0.155 4.475 4.320 -0.000 0.000 0.255 153 K C -1.909 174.585 176.600 -0.177 0.000 1.000 153 K CA -0.722 55.466 56.287 -0.164 0.000 0.887 153 K CB 0.073 32.495 32.500 -0.130 0.000 0.997 153 K HN 0.233 nan 8.250 nan 0.000 0.510 154 P HA -0.078 nan 4.420 nan 0.000 0.200 154 P C 0.612 177.881 177.300 -0.052 0.000 1.198 154 P CA 0.623 63.558 63.100 -0.276 0.000 0.892 154 P CB -0.149 31.098 31.700 -0.755 0.000 0.724 155 S N 0.572 116.242 115.700 -0.051 0.000 2.951 155 S HA -0.340 4.130 4.470 -0.000 0.000 0.410 155 S C 1.342 175.937 174.600 -0.009 0.000 1.454 155 S CA 1.981 60.167 58.200 -0.023 0.000 1.613 155 S CB -2.556 60.622 63.200 -0.037 0.000 1.466 155 S HN 0.807 nan 8.310 nan 0.000 0.480 156 A N 1.240 124.070 122.820 0.018 0.000 2.554 156 A HA 0.005 4.325 4.320 -0.000 0.000 0.303 156 A C 0.354 177.983 177.584 0.074 0.000 1.416 156 A CA 0.651 52.714 52.037 0.043 0.000 1.186 156 A CB -1.600 17.432 19.000 0.054 0.000 0.839 156 A HN 0.825 nan 8.150 nan 0.000 0.506 157 Y N 2.622 122.838 120.300 -0.141 0.000 3.059 157 Y HA -0.258 4.292 4.550 -0.000 0.000 0.227 157 Y C 0.838 176.667 175.900 -0.119 0.000 0.982 157 Y CA 1.680 59.652 58.100 -0.213 0.000 0.753 157 Y CB -1.856 36.547 38.460 -0.095 0.000 1.017 157 Y HN 0.907 nan 8.280 nan 0.000 0.424 158 H N -0.434 118.696 119.070 0.099 0.000 4.339 158 H HA -0.151 4.405 4.556 -0.000 0.000 0.258 158 H C 0.861 176.209 175.328 0.033 0.000 0.579 158 H CA 1.065 57.137 56.048 0.041 0.000 0.709 158 H CB -0.309 29.415 29.762 -0.062 0.000 1.090 158 H HN 0.574 nan 8.280 nan 0.000 0.300 159 E N 0.481 120.808 120.200 0.211 0.000 2.553 159 E HA -0.153 4.197 4.350 -0.000 0.000 0.286 159 E C -0.571 176.112 176.600 0.138 0.000 1.245 159 E CA 1.568 58.016 56.400 0.081 0.000 1.173 159 E CB -1.068 28.632 29.700 0.001 0.000 1.850 159 E HN 0.658 nan 8.360 nan 0.000 0.587 160 K N 1.417 121.840 120.400 0.039 0.000 2.619 160 K HA 0.295 4.615 4.320 -0.000 0.000 0.278 160 K C 0.563 177.347 176.600 0.306 0.000 0.969 160 K CA 1.727 58.047 56.287 0.055 0.000 1.042 160 K CB -0.570 31.902 32.500 -0.046 0.000 0.845 160 K HN 0.839 nan 8.250 nan 0.000 0.497 161 G N 1.207 110.260 108.800 0.422 0.000 2.465 161 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.681 161 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.681 161 G C -0.735 174.354 174.900 0.315 0.000 1.340 161 G CA -0.750 44.508 45.100 0.263 0.000 0.884 161 G HN 0.669 nan 8.290 nan 0.000 0.650 162 I N -0.235 120.382 120.570 0.078 0.000 2.297 162 I HA 0.664 4.834 4.170 -0.000 0.000 0.291 162 I C -0.503 175.629 176.117 0.025 0.000 1.033 162 I CA -0.952 60.422 61.300 0.122 0.000 1.253 162 I CB 0.361 38.375 38.000 0.022 0.000 1.396 162 I HN 0.350 nan 8.210 nan 0.000 0.476 163 Y N 4.852 125.154 120.300 0.003 0.000 2.392 163 Y HA 0.364 4.914 4.550 -0.000 0.000 0.323 163 Y C 0.874 176.831 175.900 0.095 0.000 1.291 163 Y CA -0.671 57.427 58.100 -0.003 0.000 1.345 163 Y CB 0.527 39.002 38.460 0.025 0.000 1.320 163 Y HN 0.448 nan 8.280 nan 0.000 0.518 164 Y N -0.264 120.138 120.300 0.171 0.000 2.226 164 Y HA 0.239 4.789 4.550 -0.000 0.000 0.275 164 Y C 1.539 177.499 175.900 0.100 0.000 1.087 164 Y CA 0.567 58.728 58.100 0.101 0.000 1.086 164 Y CB 0.083 38.584 38.460 0.070 0.000 1.026 164 Y HN 0.581 nan 8.280 nan 0.000 0.484 165 A N -0.784 122.219 122.820 0.304 0.000 2.408 165 A HA 0.238 4.558 4.320 -0.000 0.000 0.195 165 A C 0.367 178.044 177.584 0.154 0.000 2.215 165 A CA 0.320 52.458 52.037 0.168 0.000 1.224 165 A CB -1.064 18.000 19.000 0.107 0.000 0.924 165 A HN 0.363 nan 8.150 nan 0.000 0.450 166 G N -0.119 108.808 108.800 0.213 0.000 2.528 166 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 166 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 166 G C -0.397 174.603 174.900 0.166 0.000 1.192 166 G CA -0.225 44.977 45.100 0.170 0.000 0.921 166 G HN 0.302 nan 8.290 nan 0.000 0.512 167 E N 0.236 120.513 120.200 0.128 0.000 2.244 167 E HA 0.352 4.702 4.350 -0.000 0.000 0.266 167 E C -1.989 174.700 176.600 0.148 0.000 0.914 167 E CA -1.396 55.076 56.400 0.120 0.000 0.794 167 E CB 1.867 31.600 29.700 0.055 0.000 1.210 167 E HN 0.416 nan 8.360 nan 0.000 0.414 168 P HA 0.131 nan 4.420 nan 0.000 0.275 168 P C -0.933 176.506 177.300 0.232 0.000 1.227 168 P CA -0.320 62.935 63.100 0.259 0.000 0.781 168 P CB 1.044 32.960 31.700 0.359 0.000 0.906 169 V N 3.868 123.962 119.914 0.300 0.000 2.667 169 V HA 0.338 4.458 4.120 -0.000 0.000 0.308 169 V C 0.903 177.245 176.094 0.413 0.000 1.048 169 V CA -1.033 61.421 62.300 0.257 0.000 0.928 169 V CB 1.629 33.538 31.823 0.144 0.000 1.004 169 V HN 0.760 nan 8.190 nan 0.000 0.444 170 R N 0.000 120.748 120.500 0.413 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.405 56.100 0.508 0.000 0.921 170 R CB 0.000 30.429 30.300 0.214 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535