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 2qec_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPTVLPATQA DFPKIVDVLV EAFANDPTFL RWIPQPDPGS AKLRALFELQ DATA SEQUENCE IEKQYAVAGN IDVARDSEGE IVGVALWDRP DXXXXXXXXX XXXPRLVSIF DATA SEQUENCE GXKAAXXXXX XXXXARFHPK FPHWYLYTVA TSSSARGTGV GSALLNHGIA DATA SEQUENCE RAGDEAIYLE ATSTRAAQLY NRLGFVPLGY IPSDDDGTPE LAXWKPPAXP DATA SEQUENCE TV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 P HA 0.260 nan 4.420 nan 0.000 0.268 3 P C -0.157 177.139 177.300 -0.006 0.000 1.208 3 P CA 0.032 63.127 63.100 -0.008 0.000 0.777 3 P CB -0.045 31.647 31.700 -0.012 0.000 0.875 4 T N -1.195 113.351 114.554 -0.014 0.000 2.837 4 T HA 0.478 4.777 4.350 -0.085 0.000 0.285 4 T C 0.002 174.670 174.700 -0.053 0.000 0.984 4 T CA -0.759 61.329 62.100 -0.019 0.000 1.049 4 T CB 0.987 69.845 68.868 -0.015 0.000 0.947 4 T HN 0.159 nan 8.240 nan 0.000 0.472 5 V N 4.291 124.149 119.914 -0.094 0.000 2.459 5 V HA 0.636 4.705 4.120 -0.085 0.000 0.295 5 V C -0.252 175.607 176.094 -0.391 0.000 1.029 5 V CA -0.746 61.406 62.300 -0.248 0.000 0.874 5 V CB 1.104 32.747 31.823 -0.301 0.000 0.985 5 V HN 0.841 nan 8.190 nan 0.000 0.438 6 L N 4.993 126.032 121.223 -0.306 0.000 2.409 6 L HA 0.588 4.877 4.340 -0.085 0.000 0.255 6 L C -2.742 174.061 176.870 -0.112 0.000 1.027 6 L CA -2.115 52.609 54.840 -0.195 0.000 0.834 6 L CB 3.022 45.042 42.059 -0.065 0.000 1.426 6 L HN 0.379 nan 8.230 nan 0.000 0.411 7 P HA 0.104 nan 4.420 nan 0.000 0.269 7 P C -0.803 176.540 177.300 0.071 0.000 1.209 7 P CA -0.156 62.981 63.100 0.062 0.000 0.776 7 P CB 0.610 32.368 31.700 0.096 0.000 0.876 8 A N 2.498 125.395 122.820 0.127 0.000 2.366 8 A HA 0.518 4.787 4.320 -0.085 0.000 0.249 8 A C 0.574 178.240 177.584 0.137 0.000 1.084 8 A CA 0.231 52.365 52.037 0.162 0.000 0.794 8 A CB -0.359 18.819 19.000 0.297 0.000 1.034 8 A HN 0.617 nan 8.150 nan 0.000 0.491 9 T N -1.251 113.331 114.554 0.047 0.000 2.942 9 T HA 0.416 4.715 4.350 -0.085 0.000 0.289 9 T C 0.784 175.256 174.700 -0.381 0.000 1.044 9 T CA -0.249 61.801 62.100 -0.084 0.000 1.023 9 T CB 1.373 70.196 68.868 -0.076 0.000 1.123 9 T HN 0.623 nan 8.240 nan 0.000 0.512 10 Q N 0.366 119.816 119.800 -0.584 0.000 2.135 10 Q HA -0.084 4.205 4.340 -0.085 0.000 0.204 10 Q C 2.390 177.960 176.000 -0.715 0.000 0.981 10 Q CA 1.856 56.991 55.803 -1.113 0.000 0.856 10 Q CB -0.745 27.637 28.738 -0.592 0.000 0.902 10 Q HN 0.918 nan 8.270 nan 0.000 0.425 11 A N 0.681 123.301 122.820 -0.334 0.000 2.024 11 A HA -0.199 4.070 4.320 -0.085 0.000 0.220 11 A C 1.356 178.885 177.584 -0.090 0.000 1.164 11 A CA 1.727 53.668 52.037 -0.161 0.000 0.643 11 A CB -0.314 18.627 19.000 -0.099 0.000 0.806 11 A HN 0.410 nan 8.150 nan 0.000 0.451 12 D N -1.023 119.327 120.400 -0.084 0.000 2.347 12 D HA -0.003 4.586 4.640 -0.085 0.000 0.213 12 D C 1.207 177.638 176.300 0.217 0.000 0.985 12 D CA 0.267 54.303 54.000 0.060 0.000 0.879 12 D CB -0.231 40.626 40.800 0.095 0.000 0.919 12 D HN 0.388 nan 8.370 nan 0.000 0.526 13 F N 1.115 121.079 119.950 0.024 0.000 2.095 13 F HA -0.049 4.428 4.527 -0.083 0.000 0.298 13 F C -0.327 175.487 175.800 0.024 0.000 1.104 13 F CA 0.186 58.205 58.000 0.032 0.000 1.232 13 F CB -2.205 36.824 39.000 0.048 0.000 0.987 13 F HN 0.066 nan 8.300 nan 0.000 0.475 14 P HA -0.213 nan 4.420 nan 0.000 0.215 14 P C 1.727 179.071 177.300 0.074 0.000 1.157 14 P CA 2.000 65.168 63.100 0.114 0.000 0.874 14 P CB -0.014 31.733 31.700 0.078 0.000 0.790 15 K N -0.191 120.248 120.400 0.065 0.000 2.097 15 K HA -0.047 4.222 4.320 -0.085 0.000 0.205 15 K C 1.983 178.590 176.600 0.011 0.000 1.050 15 K CA 1.122 57.426 56.287 0.029 0.000 0.938 15 K CB -1.104 31.410 32.500 0.023 0.000 0.718 15 K HN 0.018 nan 8.250 nan 0.000 0.442 16 I N -0.044 120.550 120.570 0.040 0.000 2.163 16 I HA -0.301 3.818 4.170 -0.085 0.000 0.243 16 I C 1.958 178.031 176.117 -0.073 0.000 1.085 16 I CA 1.149 62.446 61.300 -0.006 0.000 1.347 16 I CB -0.203 37.823 38.000 0.043 0.000 1.044 16 I HN -0.031 nan 8.210 nan 0.000 0.408 17 V N 0.613 120.510 119.914 -0.028 0.000 2.343 17 V HA -0.296 3.773 4.120 -0.085 0.000 0.247 17 V C 2.072 178.139 176.094 -0.046 0.000 1.051 17 V CA 1.960 64.239 62.300 -0.034 0.000 1.036 17 V CB -0.706 31.150 31.823 0.055 0.000 0.654 17 V HN 0.402 nan 8.190 nan 0.000 0.451 18 D N 0.137 120.524 120.400 -0.022 0.000 2.133 18 D HA -0.154 4.435 4.640 -0.085 0.000 0.195 18 D C 2.157 178.409 176.300 -0.080 0.000 0.997 18 D CA 1.436 55.418 54.000 -0.030 0.000 0.840 18 D CB -0.379 40.410 40.800 -0.019 0.000 0.947 18 D HN 0.331 nan 8.370 nan 0.000 0.452 19 V N 0.860 120.708 119.914 -0.110 0.000 2.358 19 V HA -0.201 3.868 4.120 -0.085 0.000 0.246 19 V C 2.658 178.590 176.094 -0.270 0.000 1.047 19 V CA 1.053 63.255 62.300 -0.164 0.000 1.035 19 V CB -0.454 31.284 31.823 -0.143 0.000 0.658 19 V HN 0.178 nan 8.190 nan 0.000 0.452 20 L N -0.476 120.542 121.223 -0.343 0.000 2.012 20 L HA -0.176 4.113 4.340 -0.085 0.000 0.210 20 L C 2.479 179.142 176.870 -0.345 0.000 1.073 20 L CA 1.288 55.792 54.840 -0.561 0.000 0.748 20 L CB -0.709 40.677 42.059 -1.122 0.000 0.891 20 L HN 0.185 nan 8.230 nan 0.000 0.431 21 V N -0.258 119.577 119.914 -0.131 0.000 2.295 21 V HA -0.303 3.766 4.120 -0.085 0.000 0.246 21 V C 2.503 178.585 176.094 -0.020 0.000 1.049 21 V CA 2.055 64.397 62.300 0.070 0.000 1.024 21 V CB -0.499 31.379 31.823 0.090 0.000 0.648 21 V HN 0.518 nan 8.190 nan 0.000 0.447 22 E N 0.228 120.370 120.200 -0.097 0.000 2.077 22 E HA -0.232 4.067 4.350 -0.085 0.000 0.193 22 E C 2.228 178.718 176.600 -0.184 0.000 0.989 22 E CA 1.436 57.770 56.400 -0.110 0.000 0.800 22 E CB -0.180 29.453 29.700 -0.112 0.000 0.746 22 E HN 0.559 nan 8.360 nan 0.000 0.452 23 A N 0.020 122.625 122.820 -0.358 0.000 1.930 23 A HA -0.108 4.162 4.320 -0.085 0.000 0.217 23 A C 1.429 178.682 177.584 -0.551 0.000 1.175 23 A CA 1.100 52.772 52.037 -0.609 0.000 0.627 23 A CB -0.329 18.028 19.000 -1.072 0.000 0.815 23 A HN 0.327 nan 8.150 nan 0.000 0.443 24 F N -1.201 118.723 119.950 -0.044 0.000 2.661 24 F HA 0.438 4.916 4.527 -0.082 0.000 0.306 24 F C 2.143 177.978 175.800 0.058 0.000 1.094 24 F CA -0.508 57.500 58.000 0.013 0.000 1.254 24 F CB -0.372 38.538 39.000 -0.150 0.000 1.040 24 F HN 0.208 nan 8.300 nan 0.000 0.562 25 A N 0.489 123.397 122.820 0.147 0.000 1.978 25 A HA -0.221 4.049 4.320 -0.085 0.000 0.220 25 A C 1.476 179.133 177.584 0.121 0.000 1.170 25 A CA 2.077 54.184 52.037 0.117 0.000 0.636 25 A CB -0.694 18.341 19.000 0.059 0.000 0.810 25 A HN 0.466 nan 8.150 nan 0.000 0.448 26 N N -0.694 118.080 118.700 0.125 0.000 2.238 26 N HA 0.104 4.793 4.740 -0.085 0.000 0.235 26 N C -0.754 174.839 175.510 0.139 0.000 1.209 26 N CA -0.188 52.926 53.050 0.107 0.000 0.879 26 N CB 0.619 39.145 38.487 0.065 0.000 1.136 26 N HN 0.253 nan 8.380 nan 0.000 0.517 27 D N 1.073 121.611 120.400 0.231 0.000 2.316 27 D HA 0.120 4.709 4.640 -0.085 0.000 0.245 27 D C -1.605 174.813 176.300 0.197 0.000 1.171 27 D CA -2.128 52.033 54.000 0.268 0.000 0.856 27 D CB 1.573 42.678 40.800 0.509 0.000 1.090 27 D HN 0.004 nan 8.370 nan 0.000 0.476 28 P HA -0.130 nan 4.420 nan 0.000 0.217 28 P C 1.287 178.545 177.300 -0.070 0.000 1.148 28 P CA 1.156 64.260 63.100 0.006 0.000 0.828 28 P CB 0.247 31.936 31.700 -0.019 0.000 0.783 29 T N -1.657 112.859 114.554 -0.063 0.000 2.759 29 T HA -0.145 4.155 4.350 -0.085 0.000 0.269 29 T C 1.259 175.724 174.700 -0.392 0.000 1.042 29 T CA 1.417 63.371 62.100 -0.242 0.000 1.140 29 T CB -0.693 68.027 68.868 -0.247 0.000 0.864 29 T HN 0.068 nan 8.240 nan 0.000 0.455 30 F N 0.039 119.980 119.950 -0.014 0.000 2.383 30 F HA 0.356 4.833 4.527 -0.082 0.000 0.287 30 F C 1.981 177.804 175.800 0.038 0.000 1.069 30 F CA 0.018 58.057 58.000 0.065 0.000 1.402 30 F CB -0.404 38.645 39.000 0.081 0.000 1.116 30 F HN -0.004 nan 8.300 nan 0.000 0.549 31 L N 0.818 122.148 121.223 0.179 0.000 2.081 31 L HA -0.268 4.021 4.340 -0.085 0.000 0.212 31 L C 2.617 179.490 176.870 0.005 0.000 1.080 31 L CA 1.706 56.603 54.840 0.093 0.000 0.754 31 L CB -0.783 41.315 42.059 0.065 0.000 0.893 31 L HN 0.215 nan 8.230 nan 0.000 0.433 32 R N -0.485 119.919 120.500 -0.160 0.000 2.127 32 R HA -0.197 4.093 4.340 -0.085 0.000 0.238 32 R C 1.795 177.940 176.300 -0.257 0.000 1.134 32 R CA 1.845 57.754 56.100 -0.318 0.000 0.975 32 R CB -0.752 29.169 30.300 -0.632 0.000 0.865 32 R HN 0.419 nan 8.270 nan 0.000 0.447 33 W N 1.087 122.453 121.300 0.111 0.000 2.576 33 W HA 0.306 4.915 4.660 -0.086 0.000 0.275 33 W C 0.430 177.132 176.519 0.305 0.000 1.241 33 W CA -0.867 56.594 57.345 0.194 0.000 1.328 33 W CB 0.312 29.930 29.460 0.264 0.000 1.092 33 W HN -0.111 nan 8.180 nan 0.000 0.586 34 I N 2.143 122.950 120.570 0.395 0.000 2.315 34 I HA 0.185 4.304 4.170 -0.085 0.000 0.291 34 I C -2.072 174.143 176.117 0.163 0.000 1.006 34 I CA -2.264 59.184 61.300 0.245 0.000 1.265 34 I CB 0.848 38.930 38.000 0.137 0.000 1.387 34 I HN -0.521 nan 8.210 nan 0.000 0.475 35 P HA -0.023 nan 4.420 nan 0.000 0.262 35 P C -0.956 176.382 177.300 0.063 0.000 1.182 35 P CA 0.089 63.248 63.100 0.099 0.000 0.761 35 P CB 0.369 32.124 31.700 0.092 0.000 0.795 36 Q N 3.172 123.004 119.800 0.053 0.000 2.297 36 Q HA 0.487 4.776 4.340 -0.085 0.000 0.268 36 Q C -1.775 174.244 176.000 0.031 0.000 1.045 36 Q CA -1.705 54.121 55.803 0.040 0.000 0.861 36 Q CB 0.106 28.865 28.738 0.036 0.000 1.344 36 Q HN 0.406 nan 8.270 nan 0.000 0.452 37 P HA 0.200 nan 4.420 nan 0.000 0.272 37 P C -0.858 176.457 177.300 0.025 0.000 1.240 37 P CA -0.182 62.933 63.100 0.025 0.000 0.791 37 P CB 0.567 32.279 31.700 0.020 0.000 0.978 38 D N 0.298 120.713 120.400 0.025 0.000 2.443 38 D HA 0.291 4.880 4.640 -0.085 0.000 0.281 38 D C -2.510 173.801 176.300 0.019 0.000 1.210 38 D CA -2.141 51.871 54.000 0.020 0.000 0.875 38 D CB -0.119 40.696 40.800 0.025 0.000 1.125 38 D HN 0.008 nan 8.370 nan 0.000 0.503 39 P HA 0.225 nan 4.420 nan 0.000 0.260 39 P C 0.923 178.232 177.300 0.015 0.000 1.185 39 P CA 0.529 63.638 63.100 0.014 0.000 0.763 39 P CB 0.728 32.435 31.700 0.012 0.000 0.776 40 G N 2.889 111.699 108.800 0.017 0.000 2.153 40 G HA2 -0.325 3.584 3.960 -0.085 0.000 0.252 40 G HA3 -0.325 3.584 3.960 -0.085 0.000 0.252 40 G C 0.579 175.492 174.900 0.023 0.000 0.994 40 G CA 0.238 45.349 45.100 0.018 0.000 0.698 40 G HN 0.558 nan 8.290 nan 0.000 0.521 41 S N -2.247 113.469 115.700 0.026 0.000 3.581 41 S HA -0.238 4.182 4.470 -0.085 0.000 0.354 41 S C 2.078 176.692 174.600 0.023 0.000 1.059 41 S CA 1.549 59.768 58.200 0.032 0.000 1.060 41 S CB -1.581 61.649 63.200 0.050 0.000 0.908 41 S HN 2.213 nan 8.310 nan 0.000 0.475 42 A N 0.746 123.573 122.820 0.011 0.000 1.930 42 A HA -0.074 4.195 4.320 -0.085 0.000 0.217 42 A C 1.982 179.556 177.584 -0.017 0.000 1.175 42 A CA 1.538 53.577 52.037 0.004 0.000 0.627 42 A CB -0.241 18.760 19.000 0.002 0.000 0.815 42 A HN 0.616 nan 8.150 nan 0.000 0.443 43 K N -0.900 119.478 120.400 -0.036 0.000 2.103 43 K HA -0.005 4.264 4.320 -0.085 0.000 0.204 43 K C 1.888 178.416 176.600 -0.120 0.000 1.052 43 K CA 1.068 57.303 56.287 -0.087 0.000 0.945 43 K CB -0.299 32.144 32.500 -0.095 0.000 0.722 43 K HN 0.367 nan 8.250 nan 0.000 0.443 44 L N 1.872 123.045 121.223 -0.084 0.000 2.017 44 L HA -0.161 4.128 4.340 -0.085 0.000 0.208 44 L C 2.393 179.184 176.870 -0.132 0.000 1.073 44 L CA 1.632 56.383 54.840 -0.149 0.000 0.745 44 L CB -0.432 41.592 42.059 -0.059 0.000 0.894 44 L HN 0.044 nan 8.230 nan 0.000 0.432 45 R N -0.497 120.016 120.500 0.021 0.000 2.096 45 R HA -0.220 4.069 4.340 -0.085 0.000 0.240 45 R C 2.155 178.494 176.300 0.066 0.000 1.139 45 R CA 1.736 57.898 56.100 0.104 0.000 0.952 45 R CB -0.515 29.831 30.300 0.077 0.000 0.854 45 R HN 0.522 nan 8.270 nan 0.000 0.436 46 A N 1.024 123.841 122.820 -0.004 0.000 1.940 46 A HA -0.175 4.094 4.320 -0.085 0.000 0.219 46 A C 2.041 179.604 177.584 -0.035 0.000 1.176 46 A CA 1.380 53.406 52.037 -0.019 0.000 0.631 46 A CB -0.609 18.358 19.000 -0.056 0.000 0.814 46 A HN 0.420 nan 8.150 nan 0.000 0.446 47 L N -1.360 119.792 121.223 -0.118 0.000 1.994 47 L HA -0.082 4.207 4.340 -0.085 0.000 0.208 47 L C 2.173 179.040 176.870 -0.004 0.000 1.071 47 L CA 2.044 56.803 54.840 -0.134 0.000 0.745 47 L CB -0.890 41.012 42.059 -0.261 0.000 0.892 47 L HN 0.319 nan 8.230 nan 0.000 0.431 48 F N 0.656 120.645 119.950 0.065 0.000 2.126 48 F HA -0.186 4.290 4.527 -0.085 0.000 0.299 48 F C 2.516 178.344 175.800 0.046 0.000 1.096 48 F CA 1.622 59.664 58.000 0.069 0.000 1.255 48 F CB -0.988 38.024 39.000 0.021 0.000 0.997 48 F HN 0.250 nan 8.300 nan 0.000 0.479 49 E N -0.152 120.171 120.200 0.205 0.000 2.085 49 E HA -0.242 4.057 4.350 -0.085 0.000 0.194 49 E C 2.168 178.826 176.600 0.096 0.000 0.994 49 E CA 1.343 57.816 56.400 0.121 0.000 0.801 49 E CB -0.457 29.300 29.700 0.096 0.000 0.743 49 E HN 0.284 nan 8.360 nan 0.000 0.453 50 L N 1.111 122.389 121.223 0.092 0.000 2.056 50 L HA -0.192 4.097 4.340 -0.085 0.000 0.207 50 L C 2.183 179.109 176.870 0.094 0.000 1.078 50 L CA 1.716 56.601 54.840 0.075 0.000 0.749 50 L CB -0.196 41.896 42.059 0.054 0.000 0.901 50 L HN 0.037 nan 8.230 nan 0.000 0.433 51 Q N -0.505 119.388 119.800 0.154 0.000 2.050 51 Q HA -0.208 4.081 4.340 -0.085 0.000 0.202 51 Q C 2.287 178.437 176.000 0.251 0.000 0.980 51 Q CA 2.265 58.201 55.803 0.221 0.000 0.840 51 Q CB -0.237 28.726 28.738 0.374 0.000 0.898 51 Q HN 0.575 nan 8.270 nan 0.000 0.424 52 I N 0.497 121.177 120.570 0.184 0.000 2.179 52 I HA -0.283 3.837 4.170 -0.085 0.000 0.242 52 I C 2.533 178.624 176.117 -0.045 0.000 1.088 52 I CA 1.254 62.565 61.300 0.019 0.000 1.357 52 I CB -0.266 37.596 38.000 -0.231 0.000 1.051 52 I HN 0.314 nan 8.210 nan 0.000 0.409 53 E N 0.972 121.173 120.200 0.002 0.000 2.072 53 E HA -0.199 4.100 4.350 -0.085 0.000 0.191 53 E C 1.703 178.337 176.600 0.057 0.000 0.985 53 E CA 1.041 57.474 56.400 0.055 0.000 0.801 53 E CB 0.273 30.022 29.700 0.082 0.000 0.750 53 E HN 0.282 nan 8.360 nan 0.000 0.452 54 K N -0.495 119.926 120.400 0.034 0.000 2.360 54 K HA 0.085 4.354 4.320 -0.085 0.000 0.196 54 K C 1.488 178.062 176.600 -0.044 0.000 1.049 54 K CA 0.193 56.484 56.287 0.006 0.000 1.049 54 K CB 0.963 33.466 32.500 0.005 0.000 0.881 54 K HN 0.192 nan 8.250 nan 0.000 0.542 55 Q N -1.272 118.480 119.800 -0.080 0.000 2.589 55 Q HA 0.095 4.384 4.340 -0.085 0.000 0.216 55 Q C 1.153 176.974 176.000 -0.299 0.000 0.774 55 Q CA 0.126 55.775 55.803 -0.256 0.000 0.909 55 Q CB 0.380 28.853 28.738 -0.442 0.000 1.283 55 Q HN 0.083 nan 8.270 nan 0.000 0.597 56 Y N 0.036 120.352 120.300 0.028 0.000 2.314 56 Y HA 0.181 4.680 4.550 -0.085 0.000 0.294 56 Y C 2.178 178.118 175.900 0.067 0.000 1.119 56 Y CA 1.099 59.236 58.100 0.061 0.000 1.179 56 Y CB -0.095 38.409 38.460 0.073 0.000 1.025 56 Y HN 0.308 nan 8.280 nan 0.000 0.541 57 A N -0.509 122.400 122.820 0.148 0.000 1.930 57 A HA -0.083 4.186 4.320 -0.085 0.000 0.217 57 A C 2.270 179.948 177.584 0.157 0.000 1.175 57 A CA 1.772 53.917 52.037 0.180 0.000 0.627 57 A CB -1.032 18.093 19.000 0.208 0.000 0.815 57 A HN 0.209 nan 8.150 nan 0.000 0.443 58 V N -0.916 119.053 119.914 0.091 0.000 2.231 58 V HA -0.012 4.057 4.120 -0.085 0.000 0.240 58 V C 2.573 178.691 176.094 0.039 0.000 1.039 58 V CA 1.965 64.298 62.300 0.055 0.000 0.998 58 V CB -0.842 30.990 31.823 0.015 0.000 0.639 58 V HN 0.548 nan 8.190 nan 0.000 0.451 59 A N -1.050 121.770 122.820 0.000 0.000 2.470 59 A HA 0.634 4.903 4.320 -0.085 0.000 0.251 59 A C 0.909 178.500 177.584 0.011 0.000 1.245 59 A CA 0.659 52.686 52.037 -0.017 0.000 0.932 59 A CB -0.102 18.857 19.000 -0.068 0.000 1.037 59 A HN 0.552 nan 8.150 nan 0.000 0.522 60 G N -0.378 108.475 108.800 0.088 0.000 3.212 60 G HA2 0.516 4.425 3.960 -0.085 0.000 0.188 60 G HA3 0.516 4.425 3.960 -0.085 0.000 0.188 60 G C -1.133 173.950 174.900 0.306 0.000 1.254 60 G CA -0.743 44.489 45.100 0.221 0.000 0.957 60 G HN 0.248 nan 8.290 nan 0.000 0.596 61 N N -1.045 117.926 118.700 0.451 0.000 2.295 61 N HA 0.571 5.260 4.740 -0.085 0.000 0.293 61 N C -1.206 174.552 175.510 0.414 0.000 1.040 61 N CA -0.406 52.882 53.050 0.397 0.000 0.840 61 N CB 2.650 41.363 38.487 0.377 0.000 1.468 61 N HN 0.295 nan 8.380 nan 0.000 0.478 62 I N 1.341 122.092 120.570 0.301 0.000 2.382 62 I HA 0.345 4.464 4.170 -0.085 0.000 0.286 62 I C -0.852 175.385 176.117 0.199 0.000 1.002 62 I CA -0.746 60.694 61.300 0.234 0.000 1.135 62 I CB 1.266 39.370 38.000 0.173 0.000 1.288 62 I HN 0.293 nan 8.210 nan 0.000 0.448 63 D N 5.973 126.491 120.400 0.198 0.000 2.185 63 D HA 0.525 5.114 4.640 -0.085 0.000 0.247 63 D C -0.409 175.924 176.300 0.054 0.000 1.027 63 D CA -0.152 53.909 54.000 0.100 0.000 0.861 63 D CB 2.647 43.523 40.800 0.127 0.000 1.202 63 D HN 0.261 nan 8.370 nan 0.000 0.453 64 V N -1.547 118.366 119.914 -0.002 0.000 2.769 64 V HA 0.933 5.002 4.120 -0.085 0.000 0.312 64 V C -0.429 175.638 176.094 -0.046 0.000 1.061 64 V CA -1.129 61.165 62.300 -0.009 0.000 0.931 64 V CB 1.610 33.439 31.823 0.009 0.000 1.010 64 V HN 0.590 nan 8.190 nan 0.000 0.433 65 A N 4.054 126.854 122.820 -0.033 0.000 2.317 65 A HA 0.898 5.167 4.320 -0.085 0.000 0.327 65 A C -0.050 177.517 177.584 -0.029 0.000 1.178 65 A CA -0.880 51.136 52.037 -0.035 0.000 0.817 65 A CB 1.043 20.028 19.000 -0.024 0.000 1.189 65 A HN 0.933 nan 8.150 nan 0.000 0.489 66 R N 1.170 121.654 120.500 -0.027 0.000 2.740 66 R HA 0.451 4.740 4.340 -0.085 0.000 0.282 66 R C -0.978 175.310 176.300 -0.019 0.000 0.969 66 R CA -0.828 55.259 56.100 -0.022 0.000 0.918 66 R CB 1.725 32.014 30.300 -0.019 0.000 1.175 66 R HN 0.910 nan 8.270 nan 0.000 0.464 67 D N -0.058 120.331 120.400 -0.018 0.000 2.478 67 D HA -0.008 4.581 4.640 -0.085 0.000 0.269 67 D C 0.889 177.181 176.300 -0.013 0.000 1.232 67 D CA -0.553 53.437 54.000 -0.016 0.000 1.059 67 D CB 0.388 41.177 40.800 -0.018 0.000 1.104 67 D HN 0.393 nan 8.370 nan 0.000 0.566 68 S N -1.313 114.381 115.700 -0.012 0.000 2.481 68 S HA -0.125 4.294 4.470 -0.085 0.000 0.231 68 S C 1.019 175.614 174.600 -0.009 0.000 0.996 68 S CA 0.509 58.703 58.200 -0.009 0.000 0.942 68 S CB -0.540 62.655 63.200 -0.008 0.000 0.768 68 S HN 0.496 nan 8.310 nan 0.000 0.520 69 E N 1.011 121.205 120.200 -0.010 0.000 2.489 69 E HA 0.369 4.668 4.350 -0.085 0.000 0.193 69 E C 1.325 177.919 176.600 -0.010 0.000 1.057 69 E CA 0.437 56.831 56.400 -0.010 0.000 0.866 69 E CB -0.223 29.471 29.700 -0.011 0.000 0.916 69 E HN 0.624 nan 8.360 nan 0.000 0.500 70 G N 0.863 109.656 108.800 -0.011 0.000 2.176 70 G HA2 -0.299 3.610 3.960 -0.085 0.000 0.253 70 G HA3 -0.299 3.610 3.960 -0.085 0.000 0.253 70 G C -0.150 174.743 174.900 -0.011 0.000 0.979 70 G CA -0.053 45.041 45.100 -0.010 0.000 0.641 70 G HN 0.322 nan 8.290 nan 0.000 0.530 71 E N -0.094 120.098 120.200 -0.013 0.000 2.313 71 E HA 0.532 4.831 4.350 -0.085 0.000 0.272 71 E C 0.325 176.915 176.600 -0.017 0.000 1.038 71 E CA -0.821 55.571 56.400 -0.014 0.000 0.863 71 E CB 1.497 31.187 29.700 -0.016 0.000 1.060 71 E HN 0.343 nan 8.360 nan 0.000 0.402 72 I N 2.623 123.184 120.570 -0.016 0.000 2.517 72 I HA -0.079 4.040 4.170 -0.085 0.000 0.285 72 I C 1.094 177.192 176.117 -0.031 0.000 1.106 72 I CA 0.082 61.371 61.300 -0.019 0.000 1.402 72 I CB 0.504 38.498 38.000 -0.010 0.000 1.399 72 I HN 0.432 nan 8.210 nan 0.000 0.535 73 V N 2.590 122.483 119.914 -0.036 0.000 3.477 73 V HA 0.607 4.676 4.120 -0.085 0.000 0.297 73 V C 0.549 176.608 176.094 -0.058 0.000 1.433 73 V CA 0.150 62.422 62.300 -0.046 0.000 1.052 73 V CB 0.017 31.817 31.823 -0.039 0.000 0.895 73 V HN 0.774 nan 8.190 nan 0.000 0.438 74 G N -0.636 108.132 108.800 -0.053 0.000 2.673 74 G HA2 0.614 4.523 3.960 -0.085 0.000 0.292 74 G HA3 0.614 4.523 3.960 -0.085 0.000 0.292 74 G C -1.934 172.938 174.900 -0.047 0.000 1.450 74 G CA -0.377 44.686 45.100 -0.061 0.000 0.837 74 G HN 0.329 nan 8.290 nan 0.000 0.505 75 V N -0.212 119.667 119.914 -0.057 0.000 2.808 75 V HA 0.855 4.925 4.120 -0.085 0.000 0.308 75 V C -0.043 176.033 176.094 -0.031 0.000 1.099 75 V CA -0.450 61.825 62.300 -0.043 0.000 0.920 75 V CB 1.641 33.409 31.823 -0.092 0.000 1.014 75 V HN 1.581 nan 8.190 nan 0.000 0.425 76 A N 4.922 127.760 122.820 0.030 0.000 2.371 76 A HA 0.952 5.221 4.320 -0.085 0.000 0.311 76 A C -1.298 176.309 177.584 0.039 0.000 1.068 76 A CA -0.548 51.495 52.037 0.010 0.000 0.744 76 A CB 1.373 20.470 19.000 0.161 0.000 1.239 76 A HN 0.779 nan 8.150 nan 0.000 0.435 77 L N 1.478 122.590 121.223 -0.185 0.000 2.325 77 L HA 0.556 4.845 4.340 -0.085 0.000 0.281 77 L C -1.392 175.376 176.870 -0.170 0.000 1.004 77 L CA -0.247 54.456 54.840 -0.229 0.000 0.823 77 L CB 1.397 43.094 42.059 -0.604 0.000 1.236 77 L HN 0.803 nan 8.230 nan 0.000 0.415 78 W N 1.903 123.301 121.300 0.163 0.000 2.702 78 W HA 0.433 5.041 4.660 -0.086 0.000 0.331 78 W C -0.368 176.481 176.519 0.550 0.000 1.049 78 W CA -0.465 57.102 57.345 0.370 0.000 1.230 78 W CB 1.777 31.495 29.460 0.430 0.000 1.408 78 W HN 0.310 nan 8.180 nan 0.000 0.492 79 D N 2.355 123.201 120.400 0.743 0.000 2.163 79 D HA 0.366 4.955 4.640 -0.085 0.000 0.248 79 D C 0.050 176.504 176.300 0.255 0.000 1.035 79 D CA -0.625 53.648 54.000 0.454 0.000 0.872 79 D CB 1.546 42.585 40.800 0.398 0.000 1.183 79 D HN 0.188 nan 8.370 nan 0.000 0.445 80 R N 1.524 121.951 120.500 -0.121 0.000 2.528 80 R HA 0.389 4.678 4.340 -0.085 0.000 0.271 80 R C -2.199 173.762 176.300 -0.565 0.000 1.056 80 R CA -1.449 54.218 56.100 -0.721 0.000 1.117 80 R CB 0.110 30.046 30.300 -0.606 0.000 1.085 80 R HN 0.142 nan 8.270 nan 0.000 0.530 81 P HA 0.128 nan 4.420 nan 0.000 0.267 81 P C -0.731 176.405 177.300 -0.272 0.000 1.200 81 P CA 0.453 63.302 63.100 -0.419 0.000 0.772 81 P CB 0.525 32.026 31.700 -0.331 0.000 0.855 96 R N 0.301 120.818 120.500 0.028 0.000 2.189 96 R HA 0.207 4.496 4.340 -0.085 0.000 0.218 96 R C 2.171 178.481 176.300 0.017 0.000 1.074 96 R CA 0.674 56.784 56.100 0.017 0.000 0.991 96 R CB -0.150 30.159 30.300 0.014 0.000 0.883 96 R HN 0.245 nan 8.270 nan 0.000 0.457 97 L N 0.031 121.295 121.223 0.068 0.000 2.156 97 L HA -0.086 4.203 4.340 -0.085 0.000 0.208 97 L C 2.729 179.702 176.870 0.172 0.000 1.095 97 L CA 1.082 56.021 54.840 0.165 0.000 0.770 97 L CB -0.610 41.592 42.059 0.238 0.000 0.914 97 L HN 0.152 nan 8.230 nan 0.000 0.439 98 V N -1.422 118.555 119.914 0.104 0.000 2.469 98 V HA -0.281 3.788 4.120 -0.085 0.000 0.251 98 V C 2.476 178.596 176.094 0.044 0.000 1.064 98 V CA 2.756 65.107 62.300 0.084 0.000 1.066 98 V CB -0.503 31.352 31.823 0.053 0.000 0.667 98 V HN 0.358 nan 8.190 nan 0.000 0.461 99 S N -0.450 115.252 115.700 0.004 0.000 2.436 99 S HA 0.074 4.493 4.470 -0.085 0.000 0.228 99 S C 1.915 176.458 174.600 -0.095 0.000 1.014 99 S CA 1.413 59.595 58.200 -0.031 0.000 0.950 99 S CB -0.093 63.089 63.200 -0.029 0.000 0.784 99 S HN 0.737 nan 8.310 nan 0.000 0.504 100 I N -0.397 120.052 120.570 -0.202 0.000 2.494 100 I HA 0.059 4.178 4.170 -0.085 0.000 0.250 100 I C 1.116 176.932 176.117 -0.503 0.000 1.112 100 I CA 1.083 62.102 61.300 -0.468 0.000 1.438 100 I CB 0.036 37.541 38.000 -0.824 0.000 1.111 100 I HN 0.198 nan 8.210 nan 0.000 0.431 101 F N 0.320 120.290 119.950 0.034 0.000 2.727 101 F HA 0.483 4.963 4.527 -0.078 0.000 0.302 101 F C 1.345 177.170 175.800 0.041 0.000 1.107 101 F CA 0.120 58.149 58.000 0.048 0.000 1.277 101 F CB -0.382 38.644 39.000 0.043 0.000 1.079 101 F HN 0.048 nan 8.300 nan 0.000 0.594 105 A N 0.925 123.420 122.820 -0.542 0.000 2.446 105 A HA 0.916 5.185 4.320 -0.085 0.000 0.199 105 A C -0.142 177.183 177.584 -0.432 0.000 1.677 105 A CA 0.485 52.129 52.037 -0.656 0.000 1.600 105 A CB -0.340 17.968 19.000 -1.153 0.000 1.583 105 A HN 0.939 nan 8.150 nan 0.000 0.551 117 R N -0.318 120.123 120.500 -0.098 0.000 2.148 117 R HA 0.222 4.511 4.340 -0.085 0.000 0.227 117 R C 1.497 177.589 176.300 -0.346 0.000 1.103 117 R CA 1.988 57.934 56.100 -0.257 0.000 0.983 117 R CB -1.331 28.743 30.300 -0.377 0.000 0.874 117 R HN 0.647 nan 8.270 nan 0.000 0.451 118 F N 0.112 120.087 119.950 0.041 0.000 2.727 118 F HA 0.234 4.734 4.527 -0.045 0.000 0.302 118 F C 0.752 176.475 175.800 -0.128 0.000 1.097 118 F CA -0.732 57.283 58.000 0.025 0.000 1.330 118 F CB 0.102 39.171 39.000 0.114 0.000 1.084 118 F HN 0.287 nan 8.300 nan 0.000 0.578 119 H N 1.942 120.797 119.070 -0.358 0.000 2.886 119 H HA 0.093 4.599 4.556 -0.084 0.000 0.329 119 H C -1.933 173.161 175.328 -0.390 0.000 1.044 119 H CA -1.809 53.785 56.048 -0.758 0.000 1.456 119 H CB 0.206 29.613 29.762 -0.591 0.000 1.464 119 H HN -0.150 nan 8.280 nan 0.000 0.573 120 P HA -0.054 nan 4.420 nan 0.000 0.267 120 P C -0.009 177.266 177.300 -0.043 0.000 1.200 120 P CA -0.126 62.874 63.100 -0.166 0.000 0.772 120 P CB 0.676 32.129 31.700 -0.412 0.000 0.855 121 K N 3.024 123.282 120.400 -0.237 0.000 3.006 121 K HA 0.291 4.560 4.320 -0.085 0.000 0.262 121 K C -0.631 175.516 176.600 -0.755 0.000 1.289 121 K CA 0.151 56.189 56.287 -0.414 0.000 1.245 121 K CB -0.791 31.419 32.500 -0.482 0.000 1.614 121 K HN 0.410 nan 8.250 nan 0.000 0.322 122 F N -0.005 120.039 119.950 0.158 0.000 2.613 122 F HA 0.325 4.809 4.527 -0.070 0.000 0.310 122 F C -2.219 173.819 175.800 0.397 0.000 1.085 122 F CA -2.756 55.380 58.000 0.227 0.000 0.945 122 F CB 1.372 40.514 39.000 0.238 0.000 1.298 122 F HN -0.046 nan 8.300 nan 0.000 0.455 123 P HA 0.187 nan 4.420 nan 0.000 0.268 123 P C -1.150 176.393 177.300 0.405 0.000 1.204 123 P CA 0.378 63.641 63.100 0.272 0.000 0.768 123 P CB 0.284 32.076 31.700 0.154 0.000 0.842 124 H N -0.153 119.053 119.070 0.226 0.000 3.037 124 H HA 0.276 4.778 4.556 -0.090 0.000 0.336 124 H C -1.422 174.048 175.328 0.236 0.000 1.323 124 H CA -0.884 55.317 56.048 0.255 0.000 1.159 124 H CB -0.091 29.899 29.762 0.379 0.000 1.882 124 H HN 0.270 nan 8.280 nan 0.000 0.535 125 W N 1.186 122.677 121.300 0.319 0.000 2.184 125 W HA 0.320 4.931 4.660 -0.083 0.000 0.338 125 W C -0.374 176.563 176.519 0.696 0.000 1.257 125 W CA 0.050 57.649 57.345 0.424 0.000 1.243 125 W CB 0.371 30.084 29.460 0.422 0.000 1.122 125 W HN 0.434 nan 8.180 nan 0.000 0.585 126 Y N 3.934 124.696 120.300 0.770 0.000 2.331 126 Y HA 0.450 4.954 4.550 -0.076 0.000 0.334 126 Y C -1.197 174.972 175.900 0.447 0.000 0.960 126 Y CA -2.342 56.158 58.100 0.667 0.000 1.130 126 Y CB 0.774 39.638 38.460 0.674 0.000 1.164 126 Y HN 0.259 nan 8.280 nan 0.000 0.458 127 L N 8.525 129.695 121.223 -0.088 0.000 2.312 127 L HA 0.215 4.504 4.340 -0.085 0.000 0.287 127 L C 0.054 176.419 176.870 -0.841 0.000 1.091 127 L CA 0.102 54.452 54.840 -0.817 0.000 0.846 127 L CB -0.199 41.222 42.059 -1.064 0.000 1.219 127 L HN 0.812 nan 8.230 nan 0.000 0.439 128 Y N 4.039 123.744 120.300 -0.992 0.000 2.176 128 Y HA 0.152 4.652 4.550 -0.084 0.000 0.291 128 Y C 0.741 176.401 175.900 -0.399 0.000 1.122 128 Y CA 1.052 58.646 58.100 -0.843 0.000 1.128 128 Y CB 0.186 38.370 38.460 -0.460 0.000 1.005 128 Y HN 0.575 nan 8.280 nan 0.000 0.509 129 T N 0.314 114.495 114.554 -0.622 0.000 2.932 129 T HA 0.533 4.832 4.350 -0.085 0.000 0.318 129 T C -2.269 172.262 174.700 -0.282 0.000 1.265 129 T CA -0.461 61.340 62.100 -0.497 0.000 1.036 129 T CB 1.111 69.564 68.868 -0.691 0.000 1.209 129 T HN 0.041 nan 8.240 nan 0.000 0.484 130 V N 3.342 123.204 119.914 -0.087 0.000 2.525 130 V HA 0.934 5.003 4.120 -0.085 0.000 0.299 130 V C -0.801 175.315 176.094 0.036 0.000 1.034 130 V CA -0.179 62.097 62.300 -0.040 0.000 0.863 130 V CB 1.001 32.798 31.823 -0.042 0.000 0.999 130 V HN 1.230 nan 8.190 nan 0.000 0.423 131 A N 4.299 127.080 122.820 -0.066 0.000 2.414 131 A HA 0.912 5.181 4.320 -0.085 0.000 0.306 131 A C -0.317 177.157 177.584 -0.184 0.000 1.054 131 A CA -0.555 51.350 52.037 -0.221 0.000 0.724 131 A CB 2.174 20.946 19.000 -0.379 0.000 1.267 131 A HN 0.802 nan 8.150 nan 0.000 0.418 132 T N 1.585 116.016 114.554 -0.205 0.000 2.841 132 T HA 0.494 4.793 4.350 -0.085 0.000 0.283 132 T C 0.261 174.864 174.700 -0.163 0.000 1.000 132 T CA -0.229 61.784 62.100 -0.144 0.000 0.977 132 T CB 1.364 70.168 68.868 -0.106 0.000 0.979 132 T HN 0.644 nan 8.240 nan 0.000 0.446 133 S N 1.879 117.504 115.700 -0.125 0.000 2.568 133 S HA 0.061 4.480 4.470 -0.085 0.000 0.282 133 S C 1.538 176.079 174.600 -0.098 0.000 1.338 133 S CA -0.574 57.558 58.200 -0.113 0.000 1.045 133 S CB 0.700 63.850 63.200 -0.082 0.000 0.873 133 S HN 0.752 nan 8.310 nan 0.000 0.516 134 S N 2.677 118.321 115.700 -0.093 0.000 2.359 134 S HA -0.159 4.260 4.470 -0.085 0.000 0.224 134 S C 2.370 176.935 174.600 -0.057 0.000 1.035 134 S CA 1.460 59.615 58.200 -0.075 0.000 1.018 134 S CB -0.570 62.591 63.200 -0.066 0.000 0.876 134 S HN 0.944 nan 8.310 nan 0.000 0.448 135 S N 1.875 117.544 115.700 -0.052 0.000 2.440 135 S HA 0.009 4.428 4.470 -0.085 0.000 0.240 135 S C 1.392 175.968 174.600 -0.040 0.000 1.014 135 S CA 0.887 59.063 58.200 -0.041 0.000 0.980 135 S CB -0.352 62.826 63.200 -0.037 0.000 0.775 135 S HN 0.539 nan 8.310 nan 0.000 0.499 136 A N 0.570 123.362 122.820 -0.047 0.000 2.535 136 A HA 0.428 4.697 4.320 -0.085 0.000 0.273 136 A C 0.708 178.265 177.584 -0.044 0.000 1.267 136 A CA -0.660 51.352 52.037 -0.042 0.000 0.940 136 A CB -0.153 18.821 19.000 -0.044 0.000 1.101 136 A HN 0.462 nan 8.150 nan 0.000 0.521 137 R N 0.118 120.590 120.500 -0.047 0.000 2.679 137 R HA 0.295 4.584 4.340 -0.085 0.000 0.268 137 R C 1.123 177.401 176.300 -0.037 0.000 1.044 137 R CA 1.302 57.374 56.100 -0.047 0.000 1.105 137 R CB 0.054 30.326 30.300 -0.047 0.000 0.989 137 R HN 0.906 nan 8.270 nan 0.000 0.447 138 G N 2.521 111.299 108.800 -0.036 0.000 2.160 138 G HA2 -0.254 3.655 3.960 -0.085 0.000 0.251 138 G HA3 -0.254 3.655 3.960 -0.085 0.000 0.251 138 G C 0.375 175.259 174.900 -0.026 0.000 1.008 138 G CA 0.682 45.764 45.100 -0.030 0.000 0.724 138 G HN 0.680 nan 8.290 nan 0.000 0.514 139 T N -0.740 113.798 114.554 -0.026 0.000 3.044 139 T HA 0.447 4.746 4.350 -0.085 0.000 0.260 139 T C 1.970 176.660 174.700 -0.017 0.000 1.019 139 T CA 1.241 63.328 62.100 -0.021 0.000 0.921 139 T CB 0.457 69.311 68.868 -0.023 0.000 1.053 139 T HN 1.944 nan 8.240 nan 0.000 0.533 140 G N 1.306 110.095 108.800 -0.018 0.000 2.136 140 G HA2 -0.287 3.622 3.960 -0.085 0.000 0.242 140 G HA3 -0.287 3.622 3.960 -0.085 0.000 0.242 140 G C 0.990 175.887 174.900 -0.005 0.000 0.989 140 G CA 0.302 45.396 45.100 -0.011 0.000 0.682 140 G HN 0.410 nan 8.290 nan 0.000 0.522 141 V N 0.848 120.755 119.914 -0.013 0.000 2.261 141 V HA -0.047 4.022 4.120 -0.085 0.000 0.246 141 V C 3.130 179.227 176.094 0.005 0.000 1.047 141 V CA 3.241 65.535 62.300 -0.010 0.000 1.015 141 V CB -1.047 30.760 31.823 -0.027 0.000 0.642 141 V HN 0.722 nan 8.190 nan 0.000 0.446 142 G N -1.204 107.594 108.800 -0.003 0.000 2.442 142 G HA2 -0.314 3.595 3.960 -0.085 0.000 0.219 142 G HA3 -0.314 3.595 3.960 -0.085 0.000 0.219 142 G C 1.939 176.867 174.900 0.047 0.000 1.141 142 G CA 1.355 46.464 45.100 0.015 0.000 0.763 142 G HN 0.510 nan 8.290 nan 0.000 0.554 143 S N 0.792 116.510 115.700 0.030 0.000 2.355 143 S HA 0.060 4.479 4.470 -0.085 0.000 0.222 143 S C 2.748 177.393 174.600 0.074 0.000 1.031 143 S CA 1.628 59.856 58.200 0.047 0.000 0.993 143 S CB -0.494 62.718 63.200 0.020 0.000 0.859 143 S HN 0.558 nan 8.310 nan 0.000 0.453 144 A N 1.476 124.331 122.820 0.059 0.000 1.908 144 A HA 0.027 4.296 4.320 -0.085 0.000 0.218 144 A C 2.245 179.898 177.584 0.115 0.000 1.181 144 A CA 1.571 53.650 52.037 0.070 0.000 0.627 144 A CB -0.870 18.153 19.000 0.039 0.000 0.818 144 A HN 0.584 nan 8.150 nan 0.000 0.445 145 L N -1.042 120.252 121.223 0.118 0.000 2.017 145 L HA -0.191 4.098 4.340 -0.085 0.000 0.208 145 L C 2.618 179.667 176.870 0.298 0.000 1.073 145 L CA 1.244 56.197 54.840 0.189 0.000 0.745 145 L CB -0.557 41.594 42.059 0.154 0.000 0.894 145 L HN 0.352 nan 8.230 nan 0.000 0.432 146 L N -0.306 121.076 121.223 0.266 0.000 2.017 146 L HA -0.229 4.060 4.340 -0.085 0.000 0.208 146 L C 2.434 179.457 176.870 0.255 0.000 1.073 146 L CA 1.187 56.228 54.840 0.336 0.000 0.745 146 L CB -0.609 41.624 42.059 0.289 0.000 0.894 146 L HN 0.323 nan 8.230 nan 0.000 0.432 147 N N -0.956 117.844 118.700 0.167 0.000 2.104 147 N HA -0.256 4.433 4.740 -0.085 0.000 0.190 147 N C 1.831 177.359 175.510 0.030 0.000 1.024 147 N CA 1.470 54.574 53.050 0.090 0.000 0.853 147 N CB -0.462 38.068 38.487 0.072 0.000 1.008 147 N HN 0.426 nan 8.380 nan 0.000 0.424 148 H N -0.306 118.761 119.070 -0.006 0.000 2.352 148 H HA -0.025 4.480 4.556 -0.085 0.000 0.299 148 H C 1.964 177.157 175.328 -0.225 0.000 1.097 148 H CA 2.165 58.165 56.048 -0.079 0.000 1.311 148 H CB -0.482 29.261 29.762 -0.033 0.000 1.377 148 H HN 0.257 nan 8.280 nan 0.000 0.504 149 G N -0.273 108.413 108.800 -0.191 0.000 2.430 149 G HA2 -0.119 3.791 3.960 -0.085 0.000 0.216 149 G HA3 -0.119 3.791 3.960 -0.085 0.000 0.216 149 G C 1.742 176.173 174.900 -0.781 0.000 1.146 149 G CA 0.696 45.302 45.100 -0.824 0.000 0.793 149 G HN 0.431 nan 8.290 nan 0.000 0.537 150 I N 1.402 121.801 120.570 -0.285 0.000 2.252 150 I HA -0.137 3.982 4.170 -0.085 0.000 0.245 150 I C 3.242 179.171 176.117 -0.314 0.000 1.102 150 I CA 0.942 62.108 61.300 -0.224 0.000 1.385 150 I CB -0.104 37.883 38.000 -0.022 0.000 1.064 150 I HN 0.223 nan 8.210 nan 0.000 0.414 151 A N 0.716 123.356 122.820 -0.300 0.000 1.933 151 A HA -0.246 4.023 4.320 -0.085 0.000 0.218 151 A C 2.430 179.792 177.584 -0.371 0.000 1.175 151 A CA 1.781 53.644 52.037 -0.290 0.000 0.628 151 A CB -0.631 18.212 19.000 -0.261 0.000 0.814 151 A HN 0.367 nan 8.150 nan 0.000 0.444 152 R N -0.380 119.798 120.500 -0.536 0.000 2.092 152 R HA -0.061 4.228 4.340 -0.085 0.000 0.231 152 R C 2.196 178.132 176.300 -0.606 0.000 1.119 152 R CA 1.381 57.149 56.100 -0.555 0.000 0.970 152 R CB -0.379 29.506 30.300 -0.692 0.000 0.864 152 R HN 0.420 nan 8.270 nan 0.000 0.440 153 A N 0.262 122.555 122.820 -0.878 0.000 1.969 153 A HA 0.094 4.363 4.320 -0.085 0.000 0.218 153 A C 1.626 179.031 177.584 -0.298 0.000 1.169 153 A CA 1.404 52.925 52.037 -0.860 0.000 0.635 153 A CB -0.924 17.486 19.000 -0.983 0.000 0.810 153 A HN 0.667 nan 8.150 nan 0.000 0.445 154 G N -0.205 108.439 108.800 -0.259 0.000 2.665 154 G HA2 -0.443 3.467 3.960 -0.085 0.000 0.326 154 G HA3 -0.443 3.467 3.960 -0.085 0.000 0.326 154 G C 0.593 175.434 174.900 -0.099 0.000 1.231 154 G CA 0.814 45.829 45.100 -0.141 0.000 0.992 154 G HN 0.363 nan 8.290 nan 0.000 0.549 155 D N 2.517 122.891 120.400 -0.044 0.000 2.371 155 D HA 0.186 4.775 4.640 -0.085 0.000 0.221 155 D C 1.349 177.648 176.300 -0.002 0.000 0.986 155 D CA 0.929 54.915 54.000 -0.023 0.000 0.899 155 D CB 0.044 40.845 40.800 0.002 0.000 0.902 155 D HN 0.643 nan 8.370 nan 0.000 0.530 156 E N -0.047 120.175 120.200 0.037 0.000 2.314 156 E HA 0.535 4.835 4.350 -0.085 0.000 0.262 156 E C -0.143 176.472 176.600 0.024 0.000 1.093 156 E CA -0.736 55.733 56.400 0.114 0.000 0.908 156 E CB 1.225 31.122 29.700 0.327 0.000 1.091 156 E HN -0.028 nan 8.360 nan 0.000 0.425 157 A N 1.715 124.538 122.820 0.005 0.000 2.351 157 A HA 0.495 4.764 4.320 -0.085 0.000 0.257 157 A C -0.307 177.219 177.584 -0.097 0.000 1.087 157 A CA -0.208 51.643 52.037 -0.310 0.000 0.798 157 A CB 0.206 18.856 19.000 -0.583 0.000 1.033 157 A HN 0.508 nan 8.150 nan 0.000 0.488 158 I N 0.606 120.984 120.570 -0.320 0.000 2.533 158 I HA 0.288 4.408 4.170 -0.085 0.000 0.290 158 I C -1.202 175.016 176.117 0.168 0.000 1.056 158 I CA -0.436 60.947 61.300 0.137 0.000 1.057 158 I CB 1.905 40.041 38.000 0.226 0.000 1.240 158 I HN 0.758 nan 8.210 nan 0.000 0.423 159 Y N 7.506 128.015 120.300 0.349 0.000 2.387 159 Y HA 0.771 5.276 4.550 -0.075 0.000 0.336 159 Y C -1.105 175.003 175.900 0.346 0.000 1.067 159 Y CA -0.677 57.628 58.100 0.342 0.000 1.114 159 Y CB 1.404 39.921 38.460 0.095 0.000 1.208 159 Y HN 0.464 nan 8.280 nan 0.000 0.458 160 L N 1.365 122.312 121.223 -0.459 0.000 2.491 160 L HA 0.702 4.992 4.340 -0.085 0.000 0.254 160 L C -1.767 174.675 176.870 -0.714 0.000 1.048 160 L CA -1.256 53.289 54.840 -0.492 0.000 0.855 160 L CB 2.253 43.946 42.059 -0.610 0.000 1.466 160 L HN 0.541 nan 8.230 nan 0.000 0.409 161 E N 0.665 120.629 120.200 -0.394 0.000 2.186 161 E HA 0.716 5.015 4.350 -0.085 0.000 0.255 161 E C -1.008 175.489 176.600 -0.173 0.000 0.881 161 E CA -0.801 55.440 56.400 -0.266 0.000 0.752 161 E CB 1.913 31.556 29.700 -0.094 0.000 1.176 161 E HN 0.905 nan 8.360 nan 0.000 0.421 162 A N 1.918 124.653 122.820 -0.142 0.000 2.331 162 A HA 0.277 4.546 4.320 -0.085 0.000 0.283 162 A C 1.100 178.694 177.584 0.015 0.000 1.142 162 A CA -0.404 51.632 52.037 -0.002 0.000 0.812 162 A CB 0.328 19.380 19.000 0.087 0.000 1.074 162 A HN 0.698 nan 8.150 nan 0.000 0.497 163 T N -1.000 113.580 114.554 0.045 0.000 3.081 163 T HA 0.273 4.572 4.350 -0.085 0.000 0.250 163 T C 0.630 175.361 174.700 0.051 0.000 1.100 163 T CA 0.616 62.742 62.100 0.042 0.000 1.038 163 T CB -0.539 68.356 68.868 0.045 0.000 0.962 163 T HN 1.206 nan 8.240 nan 0.000 0.516 164 S N -0.925 114.804 115.700 0.048 0.000 2.618 164 S HA 0.470 4.889 4.470 -0.085 0.000 0.277 164 S C 0.660 175.284 174.600 0.041 0.000 1.138 164 S CA -0.569 57.656 58.200 0.042 0.000 0.844 164 S CB 1.456 64.666 63.200 0.017 0.000 1.127 164 S HN -0.054 nan 8.310 nan 0.000 0.474 165 T N 1.164 115.747 114.554 0.049 0.000 2.788 165 T HA -0.075 4.224 4.350 -0.085 0.000 0.268 165 T C 1.834 176.533 174.700 -0.001 0.000 1.044 165 T CA 1.679 63.805 62.100 0.044 0.000 1.139 165 T CB -0.415 68.485 68.868 0.054 0.000 0.867 165 T HN 0.661 nan 8.240 nan 0.000 0.454 166 R N 0.860 121.349 120.500 -0.019 0.000 2.080 166 R HA -0.114 4.175 4.340 -0.085 0.000 0.236 166 R C 2.600 178.832 176.300 -0.113 0.000 1.137 166 R CA 1.671 57.739 56.100 -0.054 0.000 0.943 166 R CB -0.496 29.774 30.300 -0.050 0.000 0.846 166 R HN 0.370 nan 8.270 nan 0.000 0.431 167 A N 0.643 123.385 122.820 -0.129 0.000 1.902 167 A HA -0.110 4.160 4.320 -0.085 0.000 0.217 167 A C 2.384 179.779 177.584 -0.314 0.000 1.181 167 A CA 1.722 53.588 52.037 -0.286 0.000 0.623 167 A CB -0.867 18.043 19.000 -0.150 0.000 0.818 167 A HN 0.571 nan 8.150 nan 0.000 0.443 168 A N -0.680 122.103 122.820 -0.062 0.000 1.948 168 A HA -0.274 3.995 4.320 -0.085 0.000 0.220 168 A C 2.119 179.700 177.584 -0.005 0.000 1.177 168 A CA 1.873 53.926 52.037 0.027 0.000 0.636 168 A CB -0.599 18.413 19.000 0.021 0.000 0.815 168 A HN 0.682 nan 8.150 nan 0.000 0.449 169 Q N -1.365 118.406 119.800 -0.048 0.000 2.119 169 Q HA -0.095 4.194 4.340 -0.085 0.000 0.201 169 Q C 2.070 178.033 176.000 -0.062 0.000 0.972 169 Q CA 1.189 56.972 55.803 -0.032 0.000 0.847 169 Q CB -0.272 28.448 28.738 -0.030 0.000 0.903 169 Q HN 0.599 nan 8.270 nan 0.000 0.433 170 L N -0.275 120.842 121.223 -0.177 0.000 2.017 170 L HA -0.182 4.107 4.340 -0.085 0.000 0.208 170 L C 1.769 178.550 176.870 -0.148 0.000 1.073 170 L CA 1.887 56.590 54.840 -0.228 0.000 0.745 170 L CB -0.753 41.056 42.059 -0.418 0.000 0.894 170 L HN 0.144 nan 8.230 nan 0.000 0.432 171 Y N -0.050 120.216 120.300 -0.056 0.000 2.200 171 Y HA -0.176 4.325 4.550 -0.083 0.000 0.290 171 Y C 2.737 178.726 175.900 0.149 0.000 1.137 171 Y CA 1.314 59.370 58.100 -0.075 0.000 1.163 171 Y CB -1.292 36.924 38.460 -0.407 0.000 0.988 171 Y HN 0.426 nan 8.280 nan 0.000 0.518 172 N N 0.709 119.549 118.700 0.233 0.000 2.104 172 N HA -0.213 4.476 4.740 -0.085 0.000 0.190 172 N C 1.804 177.408 175.510 0.156 0.000 1.024 172 N CA 1.078 54.245 53.050 0.195 0.000 0.853 172 N CB -0.062 38.494 38.487 0.115 0.000 1.008 172 N HN 0.365 nan 8.380 nan 0.000 0.424 173 R N 0.236 120.803 120.500 0.112 0.000 2.189 173 R HA 0.014 4.303 4.340 -0.085 0.000 0.223 173 R C 1.598 177.965 176.300 0.111 0.000 1.092 173 R CA 0.519 56.669 56.100 0.084 0.000 0.989 173 R CB -0.005 30.321 30.300 0.043 0.000 0.876 173 R HN 0.320 nan 8.270 nan 0.000 0.457 174 L N -0.490 120.848 121.223 0.191 0.000 2.611 174 L HA 0.204 4.493 4.340 -0.085 0.000 0.229 174 L C 1.016 177.997 176.870 0.185 0.000 1.137 174 L CA 0.280 55.252 54.840 0.219 0.000 0.901 174 L CB 0.458 42.722 42.059 0.342 0.000 1.098 174 L HN 0.394 nan 8.230 nan 0.000 0.456 175 G N -0.784 108.108 108.800 0.152 0.000 2.176 175 G HA2 -0.269 3.640 3.960 -0.085 0.000 0.232 175 G HA3 -0.269 3.640 3.960 -0.085 0.000 0.232 175 G C 0.071 174.951 174.900 -0.034 0.000 0.986 175 G CA -0.638 44.476 45.100 0.024 0.000 0.643 175 G HN 0.136 nan 8.290 nan 0.000 0.522 176 F N 1.082 121.067 119.950 0.057 0.000 2.456 176 F HA 0.517 4.992 4.527 -0.087 0.000 0.358 176 F C 1.094 176.941 175.800 0.079 0.000 1.095 176 F CA -0.098 57.938 58.000 0.060 0.000 1.216 176 F CB 1.379 40.414 39.000 0.058 0.000 1.125 176 F HN 0.293 nan 8.300 nan 0.000 0.549 177 V N 1.883 121.949 119.914 0.252 0.000 2.732 177 V HA 0.684 4.753 4.120 -0.085 0.000 0.310 177 V C -2.497 173.707 176.094 0.184 0.000 1.053 177 V CA -2.596 59.818 62.300 0.190 0.000 0.957 177 V CB 1.256 33.174 31.823 0.158 0.000 1.018 177 V HN 0.529 nan 8.190 nan 0.000 0.452 178 P HA 0.343 nan 4.420 nan 0.000 0.275 178 P C 0.272 177.600 177.300 0.046 0.000 1.228 178 P CA -0.252 62.873 63.100 0.041 0.000 0.786 178 P CB 1.717 33.409 31.700 -0.014 0.000 0.927 179 L N 0.917 122.155 121.223 0.024 0.000 2.262 179 L HA 0.407 4.696 4.340 -0.085 0.000 0.197 179 L C 1.368 178.233 176.870 -0.009 0.000 1.073 179 L CA 1.071 55.924 54.840 0.022 0.000 0.800 179 L CB -0.401 41.698 42.059 0.067 0.000 0.987 179 L HN 0.662 nan 8.230 nan 0.000 0.470 180 G N -2.266 106.489 108.800 -0.074 0.000 2.324 180 G HA2 0.163 4.073 3.960 -0.085 0.000 0.293 180 G HA3 0.163 4.073 3.960 -0.085 0.000 0.293 180 G C -2.057 172.718 174.900 -0.208 0.000 1.297 180 G CA -0.839 44.200 45.100 -0.102 0.000 0.853 180 G HN -0.203 nan 8.290 nan 0.000 0.535 181 Y N -0.113 120.173 120.300 -0.025 0.000 2.304 181 Y HA 0.581 5.079 4.550 -0.086 0.000 0.328 181 Y C 1.189 177.002 175.900 -0.145 0.000 1.123 181 Y CA -0.156 57.903 58.100 -0.069 0.000 1.218 181 Y CB 1.177 39.606 38.460 -0.051 0.000 1.207 181 Y HN 0.337 nan 8.280 nan 0.000 0.495 182 I N 6.236 126.741 120.570 -0.108 0.000 2.371 182 I HA 0.216 4.335 4.170 -0.085 0.000 0.290 182 I C -2.120 173.864 176.117 -0.222 0.000 1.028 182 I CA -2.087 58.954 61.300 -0.431 0.000 1.345 182 I CB 0.826 38.457 38.000 -0.616 0.000 1.407 182 I HN 0.386 nan 8.210 nan 0.000 0.501 183 P HA 0.050 nan 4.420 nan 0.000 0.267 183 P C -0.799 176.473 177.300 -0.047 0.000 1.205 183 P CA -0.228 62.841 63.100 -0.050 0.000 0.765 183 P CB 0.530 32.248 31.700 0.030 0.000 0.828 184 S N 0.960 116.636 115.700 -0.039 0.000 2.475 184 S HA 0.499 4.918 4.470 -0.085 0.000 0.298 184 S C -0.580 173.998 174.600 -0.037 0.000 1.119 184 S CA -0.770 57.402 58.200 -0.047 0.000 1.085 184 S CB 1.304 64.462 63.200 -0.069 0.000 1.028 184 S HN 0.317 nan 8.310 nan 0.000 0.489 185 D N 0.983 121.360 120.400 -0.038 0.000 2.277 185 D HA 0.510 5.099 4.640 -0.085 0.000 0.250 185 D C 1.353 177.609 176.300 -0.073 0.000 1.032 185 D CA 1.038 55.017 54.000 -0.036 0.000 0.947 185 D CB 1.219 42.012 40.800 -0.011 0.000 1.159 185 D HN 0.810 nan 8.370 nan 0.000 0.460 186 D N -0.505 119.860 120.400 -0.058 0.000 2.657 186 D HA -0.296 4.293 4.640 -0.085 0.000 0.173 186 D C 0.440 176.691 176.300 -0.083 0.000 1.460 186 D CA 2.476 56.435 54.000 -0.068 0.000 1.277 186 D CB -2.236 38.515 40.800 -0.082 0.000 1.156 186 D HN 0.786 nan 8.370 nan 0.000 0.430 187 D N -1.238 119.100 120.400 -0.104 0.000 2.387 187 D HA 0.686 5.275 4.640 -0.085 0.000 0.255 187 D C 1.278 177.528 176.300 -0.084 0.000 1.081 187 D CA 0.565 54.493 54.000 -0.120 0.000 0.994 187 D CB 0.701 41.393 40.800 -0.181 0.000 1.127 187 D HN 1.181 nan 8.370 nan 0.000 0.513 188 G N -1.134 107.621 108.800 -0.076 0.000 2.529 188 G HA2 0.379 4.288 3.960 -0.085 0.000 0.234 188 G HA3 0.379 4.288 3.960 -0.085 0.000 0.234 188 G C 0.568 175.440 174.900 -0.047 0.000 1.527 188 G CA 0.595 45.664 45.100 -0.051 0.000 1.062 188 G HN 0.739 nan 8.290 nan 0.000 0.558 189 T N 2.754 117.290 114.554 -0.030 0.000 2.849 189 T HA 0.220 4.519 4.350 -0.085 0.000 0.289 189 T C -2.048 172.646 174.700 -0.010 0.000 1.010 189 T CA -0.256 61.831 62.100 -0.022 0.000 1.161 189 T CB 0.468 69.338 68.868 0.004 0.000 0.989 189 T HN 0.197 nan 8.240 nan 0.000 0.523 190 P HA 0.074 nan 4.420 nan 0.000 0.265 190 P C 0.102 177.494 177.300 0.154 0.000 1.187 190 P CA 0.028 63.152 63.100 0.040 0.000 0.766 190 P CB 0.456 32.156 31.700 0.000 0.000 0.820 191 E N 1.119 121.374 120.200 0.093 0.000 2.301 191 E HA 0.276 4.575 4.350 -0.085 0.000 0.275 191 E C -0.568 176.033 176.600 0.002 0.000 1.030 191 E CA -0.860 55.571 56.400 0.052 0.000 0.852 191 E CB 0.762 30.451 29.700 -0.018 0.000 1.060 191 E HN 0.239 nan 8.360 nan 0.000 0.401 192 L N 3.008 124.151 121.223 -0.135 0.000 2.259 192 L HA 0.338 4.627 4.340 -0.085 0.000 0.288 192 L C -0.108 176.595 176.870 -0.277 0.000 1.051 192 L CA -0.028 54.552 54.840 -0.434 0.000 0.824 192 L CB 0.097 41.843 42.059 -0.523 0.000 1.206 192 L HN 0.635 nan 8.230 nan 0.000 0.429 196 K N 7.649 127.688 120.400 -0.602 0.000 2.267 196 K HA 0.375 4.644 4.320 -0.085 0.000 0.282 196 K C -2.075 174.025 176.600 -0.834 0.000 1.078 196 K CA -1.286 54.471 56.287 -0.883 0.000 0.903 196 K CB 1.267 32.904 32.500 -1.439 0.000 1.111 196 K HN -0.045 nan 8.250 nan 0.000 0.475 197 P HA 0.156 nan 4.420 nan 0.000 0.274 197 P C -2.626 174.529 177.300 -0.241 0.000 1.237 197 P CA -1.377 61.531 63.100 -0.319 0.000 0.793 197 P CB 0.121 31.848 31.700 0.044 0.000 0.977 198 P HA 0.136 nan 4.420 nan 0.000 0.274 198 P C -0.146 177.140 177.300 -0.024 0.000 1.256 198 P CA -0.194 62.877 63.100 -0.048 0.000 0.795 198 P CB 0.387 32.109 31.700 0.037 0.000 1.038 202 T N -0.220 114.340 114.554 0.009 0.000 2.720 202 T HA 0.065 4.364 4.350 -0.085 0.000 0.268 202 T C 0.969 175.673 174.700 0.006 0.000 1.037 202 T CA 1.734 63.838 62.100 0.006 0.000 1.144 202 T CB 0.034 68.906 68.868 0.006 0.000 0.864 202 T HN 0.488 nan 8.240 nan 0.000 0.444 203 V N 0.000 119.918 119.914 0.007 0.000 2.409 203 V HA 0.000 4.069 4.120 -0.085 0.000 0.244 203 V CA 0.000 62.304 62.300 0.007 0.000 1.235 203 V CB 0.000 31.827 31.823 0.006 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556