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 2flh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVKEFNTQTE LSVRLEALWA VLSKDFITVV PKVLPHIVKD VQLIEGDGGV DATA SEQUENCE GTILIFNFLP EVSPSYQREE ITEFDESSHE IGLQVIEGGY LSQGLSYYKT DATA SEQUENCE TFKLSEIEED KTLVNVKISY DHDSDIEEKV TPTKTSQSTL MYLRRLERYL DATA SEQUENCE SN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.199 176.300 -0.169 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 V N 2.310 122.091 119.914 -0.222 0.000 2.655 2 V HA 0.179 4.300 4.120 0.001 0.000 0.300 2 V C 0.443 176.367 176.094 -0.284 0.000 1.044 2 V CA 0.226 62.350 62.300 -0.293 0.000 1.095 2 V CB 0.393 31.996 31.823 -0.368 0.000 0.952 2 V HN 0.650 nan 8.190 nan 0.000 0.485 3 K N 3.243 123.376 120.400 -0.445 0.000 2.295 3 K HA 0.668 4.988 4.320 0.001 0.000 0.239 3 K C -0.658 175.777 176.600 -0.276 0.000 0.991 3 K CA -0.785 55.249 56.287 -0.423 0.000 0.845 3 K CB 2.279 34.391 32.500 -0.647 0.000 1.197 3 K HN 0.728 nan 8.250 nan 0.000 0.441 4 E N 1.168 121.355 120.200 -0.023 0.000 2.238 4 E HA 0.357 4.708 4.350 0.001 0.000 0.267 4 E C -1.808 174.972 176.600 0.300 0.000 0.887 4 E CA -0.706 55.775 56.400 0.136 0.000 0.769 4 E CB 1.188 30.914 29.700 0.043 0.000 1.187 4 E HN 0.349 nan 8.360 nan 0.000 0.416 5 F N 3.858 123.902 119.950 0.157 0.000 2.493 5 F HA 0.493 5.020 4.527 0.001 0.000 0.329 5 F C -1.023 174.784 175.800 0.011 0.000 1.126 5 F CA -0.616 57.434 58.000 0.084 0.000 0.937 5 F CB 1.189 40.211 39.000 0.037 0.000 1.146 5 F HN 0.327 nan 8.300 nan 0.000 0.442 6 N N 3.996 122.499 118.700 -0.327 0.000 2.284 6 N HA 0.442 5.183 4.740 0.001 0.000 0.300 6 N C -0.983 174.350 175.510 -0.294 0.000 1.047 6 N CA -0.261 52.677 53.050 -0.187 0.000 0.821 6 N CB 2.343 40.747 38.487 -0.140 0.000 1.337 6 N HN 0.711 nan 8.380 nan 0.000 0.482 7 T N 0.018 114.527 114.554 -0.075 0.000 2.645 7 T HA 0.454 4.805 4.350 0.001 0.000 0.300 7 T C -1.936 172.774 174.700 0.017 0.000 1.210 7 T CA -0.365 61.717 62.100 -0.030 0.000 1.034 7 T CB 1.432 70.349 68.868 0.081 0.000 1.537 7 T HN 0.568 nan 8.240 nan 0.000 0.492 8 Q N 0.256 120.078 119.800 0.038 0.000 2.756 8 Q HA 0.584 4.925 4.340 0.001 0.000 0.295 8 Q C -1.638 174.396 176.000 0.057 0.000 0.903 8 Q CA -0.742 55.090 55.803 0.049 0.000 0.768 8 Q CB 1.262 30.017 28.738 0.027 0.000 1.472 8 Q HN 0.724 nan 8.270 nan 0.000 0.416 9 T N -0.608 113.983 114.554 0.061 0.000 2.889 9 T HA 0.467 4.818 4.350 0.001 0.000 0.315 9 T C -1.681 173.044 174.700 0.042 0.000 1.291 9 T CA -0.382 61.748 62.100 0.050 0.000 1.028 9 T CB 1.705 70.608 68.868 0.058 0.000 1.235 9 T HN 0.524 nan 8.240 nan 0.000 0.491 10 E N 2.533 122.751 120.200 0.029 0.000 2.151 10 E HA 0.556 4.907 4.350 0.001 0.000 0.275 10 E C -0.772 175.838 176.600 0.017 0.000 0.936 10 E CA -0.663 55.750 56.400 0.022 0.000 0.777 10 E CB 1.712 31.421 29.700 0.015 0.000 1.108 10 E HN 0.414 nan 8.360 nan 0.000 0.401 11 L N 1.769 123.000 121.223 0.014 0.000 2.346 11 L HA 0.326 4.667 4.340 0.001 0.000 0.276 11 L C 0.223 177.095 176.870 0.004 0.000 1.006 11 L CA -0.778 54.066 54.840 0.007 0.000 0.817 11 L CB 1.897 43.956 42.059 0.001 0.000 1.272 11 L HN 0.460 nan 8.230 nan 0.000 0.421 12 S N 2.548 118.250 115.700 0.003 0.000 3.811 12 S HA 0.249 4.720 4.470 0.001 0.000 0.205 12 S C -0.115 174.486 174.600 0.001 0.000 1.445 12 S CA -0.432 57.769 58.200 0.002 0.000 1.097 12 S CB -0.623 62.579 63.200 0.002 0.000 1.350 12 S HN 0.405 nan 8.310 nan 0.000 0.471 13 V N -0.834 119.081 119.914 0.001 0.000 2.841 13 V HA 0.593 4.714 4.120 0.001 0.000 0.310 13 V C -0.298 175.796 176.094 0.000 0.000 1.090 13 V CA -1.698 60.604 62.300 0.003 0.000 0.930 13 V CB 1.389 33.215 31.823 0.006 0.000 1.014 13 V HN 0.321 nan 8.190 nan 0.000 0.425 14 R N 2.025 122.525 120.500 0.001 0.000 2.585 14 R HA 0.197 4.538 4.340 0.001 0.000 0.275 14 R C 1.245 177.539 176.300 -0.010 0.000 1.018 14 R CA 0.182 56.279 56.100 -0.005 0.000 1.072 14 R CB 0.531 30.831 30.300 0.000 0.000 0.953 14 R HN 0.896 nan 8.270 nan 0.000 0.419 15 L N 2.348 123.547 121.223 -0.041 0.000 2.013 15 L HA -0.267 4.074 4.340 0.001 0.000 0.212 15 L C 1.781 178.617 176.870 -0.058 0.000 1.073 15 L CA 1.749 56.537 54.840 -0.087 0.000 0.753 15 L CB -0.033 41.914 42.059 -0.186 0.000 0.890 15 L HN 0.624 nan 8.230 nan 0.000 0.432 16 E N -0.020 120.163 120.200 -0.028 0.000 2.150 16 E HA -0.160 4.191 4.350 0.001 0.000 0.193 16 E C 2.177 178.846 176.600 0.114 0.000 0.985 16 E CA 1.202 57.634 56.400 0.054 0.000 0.814 16 E CB -0.310 29.422 29.700 0.054 0.000 0.752 16 E HN 0.678 nan 8.360 nan 0.000 0.466 17 A N 1.011 123.872 122.820 0.068 0.000 1.898 17 A HA -0.126 4.195 4.320 0.001 0.000 0.216 17 A C 2.233 179.861 177.584 0.074 0.000 1.181 17 A CA 1.016 53.093 52.037 0.066 0.000 0.620 17 A CB -0.560 18.466 19.000 0.043 0.000 0.819 17 A HN 0.232 nan 8.150 nan 0.000 0.442 18 L N -0.901 120.362 121.223 0.068 0.000 2.046 18 L HA -0.138 4.202 4.340 0.001 0.000 0.208 18 L C 2.280 179.223 176.870 0.121 0.000 1.077 18 L CA 1.918 56.797 54.840 0.065 0.000 0.747 18 L CB -0.670 41.416 42.059 0.045 0.000 0.896 18 L HN 0.706 nan 8.230 nan 0.000 0.432 19 W N 0.061 121.332 121.300 -0.049 0.000 2.358 19 W HA -0.258 4.402 4.660 0.001 0.000 0.303 19 W C 2.184 178.726 176.519 0.039 0.000 1.208 19 W CA 1.616 58.949 57.345 -0.020 0.000 1.274 19 W CB -0.101 29.340 29.460 -0.033 0.000 1.138 19 W HN 0.345 nan 8.180 nan 0.000 0.515 20 A N 0.434 123.281 122.820 0.045 0.000 1.883 20 A HA -0.220 4.100 4.320 0.001 0.000 0.217 20 A C 2.049 179.605 177.584 -0.047 0.000 1.186 20 A CA 2.450 54.466 52.037 -0.035 0.000 0.624 20 A CB -1.193 17.838 19.000 0.052 0.000 0.822 20 A HN 0.162 nan 8.150 nan 0.000 0.444 21 V N -0.116 119.804 119.914 0.010 0.000 2.307 21 V HA -0.197 3.924 4.120 0.001 0.000 0.245 21 V C 2.508 178.650 176.094 0.080 0.000 1.045 21 V CA 1.836 64.173 62.300 0.062 0.000 1.024 21 V CB -0.635 31.233 31.823 0.076 0.000 0.651 21 V HN 0.557 nan 8.190 nan 0.000 0.449 22 L N 0.563 121.754 121.223 -0.052 0.000 2.217 22 L HA -0.068 4.272 4.340 0.001 0.000 0.211 22 L C 2.463 179.202 176.870 -0.217 0.000 1.107 22 L CA 1.608 56.353 54.840 -0.157 0.000 0.783 22 L CB -0.454 41.469 42.059 -0.228 0.000 0.919 22 L HN 0.549 nan 8.230 nan 0.000 0.442 23 S N -0.340 115.123 115.700 -0.396 0.000 2.492 23 S HA -0.031 4.439 4.470 0.001 0.000 0.218 23 S C 1.467 176.149 174.600 0.136 0.000 1.016 23 S CA 0.420 58.348 58.200 -0.453 0.000 0.916 23 S CB 0.272 62.483 63.200 -1.649 0.000 0.791 23 S HN 0.586 nan 8.310 nan 0.000 0.513 24 K N -1.047 119.421 120.400 0.113 0.000 2.570 24 K HA 0.268 4.588 4.320 0.001 0.000 0.201 24 K C -0.336 176.199 176.600 -0.108 0.000 1.730 24 K CA 0.232 56.537 56.287 0.030 0.000 1.034 24 K CB 0.116 32.628 32.500 0.019 0.000 1.471 24 K HN 0.017 nan 8.250 nan 0.000 0.608 25 D N 0.935 121.315 120.400 -0.034 0.000 2.398 25 D HA 0.116 4.756 4.640 0.001 0.000 0.210 25 D C 1.224 177.493 176.300 -0.053 0.000 1.094 25 D CA -0.105 53.858 54.000 -0.063 0.000 0.839 25 D CB 0.033 40.839 40.800 0.010 0.000 0.963 25 D HN 0.337 nan 8.370 nan 0.000 0.506 26 F N 0.321 120.268 119.950 -0.004 0.000 2.269 26 F HA 0.008 4.535 4.527 0.001 0.000 0.301 26 F C 1.839 177.634 175.800 -0.008 0.000 1.082 26 F CA 0.487 58.502 58.000 0.026 0.000 1.360 26 F CB -0.885 38.152 39.000 0.062 0.000 1.041 26 F HN -0.141 nan 8.300 nan 0.000 0.512 27 I N 0.708 120.907 120.570 -0.617 0.000 2.179 27 I HA -0.255 3.915 4.170 0.001 0.000 0.242 27 I C 2.360 178.352 176.117 -0.208 0.000 1.088 27 I CA 1.899 62.925 61.300 -0.457 0.000 1.357 27 I CB -0.774 36.886 38.000 -0.567 0.000 1.051 27 I HN 0.237 nan 8.210 nan 0.000 0.409 28 T N -0.165 114.294 114.554 -0.158 0.000 2.851 28 T HA -0.045 4.306 4.350 0.001 0.000 0.262 28 T C 1.876 176.564 174.700 -0.021 0.000 1.043 28 T CA 1.000 63.054 62.100 -0.076 0.000 1.140 28 T CB 0.014 68.850 68.868 -0.054 0.000 0.872 28 T HN 0.086 nan 8.240 nan 0.000 0.446 29 V N 1.028 120.947 119.914 0.008 0.000 2.788 29 V HA -0.017 4.104 4.120 0.001 0.000 0.251 29 V C 2.559 178.653 176.094 -0.001 0.000 1.068 29 V CA 0.638 62.944 62.300 0.009 0.000 1.090 29 V CB -0.333 31.522 31.823 0.053 0.000 0.710 29 V HN 0.267 nan 8.190 nan 0.000 0.467 30 V N 0.805 120.779 119.914 0.099 0.000 2.287 30 V HA -0.167 3.954 4.120 0.001 0.000 0.248 30 V C 0.038 176.169 176.094 0.062 0.000 1.053 30 V CA 2.568 64.942 62.300 0.124 0.000 1.027 30 V CB -1.620 30.321 31.823 0.197 0.000 0.646 30 V HN 0.513 nan 8.190 nan 0.000 0.447 31 P HA -0.107 nan 4.420 nan 0.000 0.222 31 P C 1.440 178.754 177.300 0.023 0.000 1.147 31 P CA 1.100 64.223 63.100 0.039 0.000 0.790 31 P CB -0.030 31.683 31.700 0.022 0.000 0.780 32 K N -0.859 119.526 120.400 -0.026 0.000 2.167 32 K HA 0.058 4.378 4.320 0.001 0.000 0.203 32 K C 1.890 178.402 176.600 -0.147 0.000 1.052 32 K CA 0.796 57.055 56.287 -0.046 0.000 0.956 32 K CB -1.028 31.458 32.500 -0.024 0.000 0.735 32 K HN 0.122 nan 8.250 nan 0.000 0.451 33 V N 0.956 120.723 119.914 -0.245 0.000 2.535 33 V HA -0.029 4.091 4.120 0.001 0.000 0.246 33 V C 1.418 177.556 176.094 0.073 0.000 1.045 33 V CA 1.036 63.213 62.300 -0.205 0.000 1.058 33 V CB -0.150 31.574 31.823 -0.165 0.000 0.689 33 V HN 0.128 nan 8.190 nan 0.000 0.461 34 L N 1.681 122.967 121.223 0.105 0.000 2.892 34 L HA 0.280 4.621 4.340 0.001 0.000 0.251 34 L C -1.636 175.302 176.870 0.113 0.000 1.339 34 L CA -0.833 54.089 54.840 0.138 0.000 0.900 34 L CB 0.955 43.021 42.059 0.010 0.000 1.246 34 L HN 0.177 nan 8.230 nan 0.000 0.524 35 P HA -0.149 nan 4.420 nan 0.000 0.233 35 P C 0.962 178.368 177.300 0.177 0.000 1.167 35 P CA 1.155 64.350 63.100 0.158 0.000 0.770 35 P CB -0.050 31.735 31.700 0.142 0.000 0.837 36 H N -1.524 117.571 119.070 0.042 0.000 2.539 36 H HA 0.274 4.830 4.556 0.001 0.000 0.267 36 H C 1.405 176.753 175.328 0.033 0.000 0.982 36 H CA 0.045 56.114 56.048 0.034 0.000 1.146 36 H CB -0.557 29.219 29.762 0.024 0.000 1.382 36 H HN 0.209 nan 8.280 nan 0.000 0.577 37 I N -0.076 120.306 120.570 -0.314 0.000 4.046 37 I HA 0.084 4.255 4.170 0.001 0.000 0.285 37 I C -0.067 176.084 176.117 0.057 0.000 1.183 37 I CA 0.044 61.202 61.300 -0.237 0.000 1.337 37 I CB 0.987 38.736 38.000 -0.418 0.000 1.478 37 I HN -0.105 nan 8.210 nan 0.000 0.452 38 V N 2.768 122.742 119.914 0.099 0.000 2.347 38 V HA 0.185 4.305 4.120 0.001 0.000 0.280 38 V C 0.935 177.099 176.094 0.117 0.000 1.021 38 V CA -0.338 62.099 62.300 0.228 0.000 0.847 38 V CB 1.490 33.446 31.823 0.223 0.000 0.990 38 V HN 0.212 nan 8.190 nan 0.000 0.444 39 K N 3.150 123.607 120.400 0.095 0.000 2.044 39 K HA 0.014 4.334 4.320 0.001 0.000 0.204 39 K C 0.069 176.671 176.600 0.004 0.000 1.049 39 K CA 1.572 57.884 56.287 0.042 0.000 0.945 39 K CB 0.387 32.906 32.500 0.032 0.000 0.724 39 K HN 1.003 nan 8.250 nan 0.000 0.440 40 D N -1.962 118.420 120.400 -0.030 0.000 2.653 40 D HA 0.293 4.933 4.640 0.001 0.000 0.258 40 D C -1.457 174.752 176.300 -0.153 0.000 1.252 40 D CA -0.926 53.028 54.000 -0.077 0.000 0.777 40 D CB 1.927 42.675 40.800 -0.087 0.000 1.339 40 D HN -0.163 nan 8.370 nan 0.000 0.422 41 V N 0.122 119.904 119.914 -0.220 0.000 2.588 41 V HA 0.570 4.690 4.120 0.001 0.000 0.304 41 V C -0.758 175.147 176.094 -0.315 0.000 1.042 41 V CA -0.631 61.428 62.300 -0.403 0.000 0.877 41 V CB 1.433 32.950 31.823 -0.510 0.000 0.996 41 V HN 0.544 nan 8.190 nan 0.000 0.425 42 Q N 3.007 122.616 119.800 -0.318 0.000 2.356 42 Q HA 0.584 4.925 4.340 0.001 0.000 0.270 42 Q C -1.046 174.830 176.000 -0.207 0.000 1.058 42 Q CA -0.681 54.989 55.803 -0.223 0.000 0.802 42 Q CB 3.266 31.902 28.738 -0.171 0.000 1.303 42 Q HN 0.728 nan 8.270 nan 0.000 0.444 43 L N 3.968 125.088 121.223 -0.172 0.000 2.315 43 L HA 0.142 4.483 4.340 0.001 0.000 0.283 43 L C 0.089 176.902 176.870 -0.096 0.000 1.089 43 L CA -0.188 54.576 54.840 -0.127 0.000 0.833 43 L CB 0.354 42.335 42.059 -0.129 0.000 1.170 43 L HN 0.766 nan 8.230 nan 0.000 0.442 44 I N 2.778 123.305 120.570 -0.072 0.000 2.628 44 I HA 0.221 4.391 4.170 0.001 0.000 0.255 44 I C 0.630 176.721 176.117 -0.043 0.000 1.119 44 I CA 0.819 62.084 61.300 -0.057 0.000 1.448 44 I CB -0.616 37.356 38.000 -0.046 0.000 1.133 44 I HN 0.551 nan 8.210 nan 0.000 0.438 45 E N 0.064 120.245 120.200 -0.032 0.000 2.390 45 E HA 0.550 4.900 4.350 0.001 0.000 0.277 45 E C -0.203 176.382 176.600 -0.025 0.000 0.939 45 E CA -0.145 56.240 56.400 -0.025 0.000 0.769 45 E CB 2.574 32.267 29.700 -0.012 0.000 1.251 45 E HN 0.186 nan 8.360 nan 0.000 0.450 46 G N 1.934 110.717 108.800 -0.028 0.000 2.685 46 G HA2 -0.182 3.779 3.960 0.001 0.000 0.387 46 G HA3 -0.182 3.779 3.960 0.001 0.000 0.387 46 G C -0.243 174.626 174.900 -0.051 0.000 1.324 46 G CA 0.097 45.177 45.100 -0.033 0.000 0.878 46 G HN 0.673 nan 8.290 nan 0.000 0.527 47 D N -0.895 119.465 120.400 -0.067 0.000 2.431 47 D HA 0.434 5.074 4.640 0.001 0.000 0.213 47 D C 1.685 177.914 176.300 -0.119 0.000 1.130 47 D CA 1.169 55.120 54.000 -0.083 0.000 0.834 47 D CB 0.112 40.865 40.800 -0.077 0.000 0.985 47 D HN 2.269 nan 8.370 nan 0.000 0.504 48 G N -0.804 107.920 108.800 -0.127 0.000 2.213 48 G HA2 -0.147 3.814 3.960 0.001 0.000 0.226 48 G HA3 -0.147 3.814 3.960 0.001 0.000 0.226 48 G C 0.683 175.388 174.900 -0.324 0.000 0.992 48 G CA 0.062 45.067 45.100 -0.158 0.000 0.632 48 G HN 0.795 nan 8.290 nan 0.000 0.511 49 G N -0.586 107.978 108.800 -0.394 0.000 2.782 49 G HA2 0.615 4.575 3.960 0.001 0.000 0.201 49 G HA3 0.615 4.575 3.960 0.001 0.000 0.201 49 G C 0.392 175.167 174.900 -0.208 0.000 1.374 49 G CA 0.108 44.838 45.100 -0.616 0.000 1.039 49 G HN 0.934 nan 8.290 nan 0.000 0.576 50 V N 0.855 120.721 119.914 -0.079 0.000 2.720 50 V HA 0.355 4.475 4.120 0.001 0.000 0.307 50 V C 1.683 177.788 176.094 0.018 0.000 1.071 50 V CA 1.986 64.313 62.300 0.046 0.000 1.199 50 V CB 0.369 32.241 31.823 0.083 0.000 0.900 50 V HN 1.884 nan 8.190 nan 0.000 0.494 51 G N 3.429 112.256 108.800 0.046 0.000 2.176 51 G HA2 -0.243 3.717 3.960 0.001 0.000 0.253 51 G HA3 -0.243 3.717 3.960 0.001 0.000 0.253 51 G C 0.320 175.238 174.900 0.028 0.000 0.979 51 G CA 0.118 45.240 45.100 0.035 0.000 0.641 51 G HN 0.793 nan 8.290 nan 0.000 0.530 52 T N 2.397 116.968 114.554 0.028 0.000 2.916 52 T HA 0.475 4.825 4.350 0.001 0.000 0.303 52 T C 0.572 175.306 174.700 0.057 0.000 1.025 52 T CA 0.312 62.429 62.100 0.028 0.000 1.142 52 T CB 1.082 69.968 68.868 0.029 0.000 0.947 52 T HN 0.234 nan 8.240 nan 0.000 0.544 53 I N 4.357 124.950 120.570 0.038 0.000 2.354 53 I HA 0.434 4.605 4.170 0.001 0.000 0.292 53 I C -0.074 176.063 176.117 0.032 0.000 0.989 53 I CA -0.654 60.675 61.300 0.048 0.000 1.188 53 I CB 1.137 39.155 38.000 0.030 0.000 1.342 53 I HN 0.486 nan 8.210 nan 0.000 0.457 54 L N 6.060 127.321 121.223 0.063 0.000 2.354 54 L HA 0.608 4.948 4.340 0.001 0.000 0.269 54 L C -0.486 176.387 176.870 0.004 0.000 1.005 54 L CA -0.643 54.197 54.840 -0.000 0.000 0.819 54 L CB 2.771 44.864 42.059 0.058 0.000 1.311 54 L HN 0.298 nan 8.230 nan 0.000 0.423 55 I N 2.010 122.509 120.570 -0.118 0.000 2.406 55 I HA 0.347 4.518 4.170 0.001 0.000 0.290 55 I C -0.938 175.034 176.117 -0.241 0.000 0.999 55 I CA -0.259 61.001 61.300 -0.067 0.000 1.124 55 I CB 1.800 39.748 38.000 -0.086 0.000 1.289 55 I HN 0.362 nan 8.210 nan 0.000 0.441 56 F N 4.879 124.726 119.950 -0.172 0.000 2.385 56 F HA 0.355 4.883 4.527 0.001 0.000 0.360 56 F C 0.787 176.248 175.800 -0.564 0.000 1.122 56 F CA -0.562 57.235 58.000 -0.338 0.000 1.090 56 F CB 0.665 39.435 39.000 -0.384 0.000 1.150 56 F HN 0.333 nan 8.300 nan 0.000 0.472 57 N N 3.740 122.256 118.700 -0.306 0.000 2.426 57 N HA 0.309 5.049 4.740 0.001 0.000 0.275 57 N C -0.772 174.570 175.510 -0.281 0.000 1.019 57 N CA -0.226 52.649 53.050 -0.291 0.000 0.941 57 N CB 1.175 39.582 38.487 -0.134 0.000 1.123 57 N HN 0.221 nan 8.380 nan 0.000 0.486 58 F N 0.928 120.916 119.950 0.062 0.000 2.380 58 F HA 0.420 4.947 4.527 0.001 0.000 0.319 58 F C 1.268 177.073 175.800 0.008 0.000 1.113 58 F CA -0.802 57.206 58.000 0.014 0.000 1.056 58 F CB 0.426 39.412 39.000 -0.022 0.000 1.289 58 F HN 0.080 nan 8.300 nan 0.000 0.515 59 L N 2.655 124.004 121.223 0.210 0.000 2.483 59 L HA 0.054 4.394 4.340 0.001 0.000 0.275 59 L C -1.198 175.732 176.870 0.101 0.000 1.220 59 L CA -1.300 53.606 54.840 0.111 0.000 0.833 59 L CB 0.269 42.373 42.059 0.076 0.000 1.102 59 L HN 0.402 nan 8.230 nan 0.000 0.490 60 P HA -0.172 nan 4.420 nan 0.000 0.221 60 P C 1.042 178.373 177.300 0.051 0.000 1.145 60 P CA 0.845 63.980 63.100 0.059 0.000 0.795 60 P CB 0.231 31.955 31.700 0.041 0.000 0.775 61 E N -0.105 120.121 120.200 0.043 0.000 2.274 61 E HA -0.038 4.312 4.350 0.001 0.000 0.194 61 E C 0.153 176.765 176.600 0.019 0.000 0.996 61 E CA 0.328 56.744 56.400 0.028 0.000 0.840 61 E CB -0.372 29.342 29.700 0.023 0.000 0.772 61 E HN -0.046 nan 8.360 nan 0.000 0.491 62 V N 0.839 120.770 119.914 0.028 0.000 2.461 62 V HA 0.331 4.451 4.120 0.001 0.000 0.275 62 V C -0.070 176.044 176.094 0.033 0.000 1.047 62 V CA -0.325 61.973 62.300 -0.003 0.000 0.955 62 V CB 1.311 33.116 31.823 -0.030 0.000 0.988 62 V HN 0.067 nan 8.190 nan 0.000 0.471 63 S N 5.394 121.089 115.700 -0.008 0.000 2.594 63 S HA 0.667 5.138 4.470 0.001 0.000 0.296 63 S C -2.523 172.059 174.600 -0.029 0.000 1.124 63 S CA -1.101 57.105 58.200 0.009 0.000 1.011 63 S CB 1.528 64.734 63.200 0.009 0.000 1.016 63 S HN 0.685 nan 8.310 nan 0.000 0.485 64 P HA 0.167 nan 4.420 nan 0.000 0.267 64 P C 0.374 177.747 177.300 0.122 0.000 1.200 64 P CA -0.235 62.863 63.100 -0.004 0.000 0.772 64 P CB 0.588 32.229 31.700 -0.099 0.000 0.855 65 S N 0.691 116.490 115.700 0.166 0.000 2.593 65 S HA 0.111 4.581 4.470 0.001 0.000 0.217 65 S C 0.204 174.978 174.600 0.290 0.000 0.966 65 S CA -0.081 58.286 58.200 0.279 0.000 0.914 65 S CB -0.855 62.466 63.200 0.202 0.000 0.776 65 S HN 0.584 nan 8.310 nan 0.000 0.523 66 Y N -1.112 119.211 120.300 0.038 0.000 2.689 66 Y HA 0.721 5.272 4.550 0.001 0.000 0.333 66 Y C -1.259 174.561 175.900 -0.133 0.000 1.208 66 Y CA -1.337 56.591 58.100 -0.287 0.000 1.055 66 Y CB 0.866 39.207 38.460 -0.198 0.000 1.304 66 Y HN 0.047 nan 8.280 nan 0.000 0.455 67 Q N 2.482 122.162 119.800 -0.201 0.000 2.263 67 Q HA 0.394 4.734 4.340 0.001 0.000 0.266 67 Q C -1.582 174.499 176.000 0.135 0.000 1.002 67 Q CA -0.888 54.843 55.803 -0.120 0.000 0.790 67 Q CB 1.961 30.638 28.738 -0.102 0.000 1.272 67 Q HN 0.832 nan 8.270 nan 0.000 0.435 68 R N 2.940 123.539 120.500 0.165 0.000 2.297 68 R HA 0.325 4.665 4.340 0.001 0.000 0.308 68 R C -0.896 175.485 176.300 0.136 0.000 1.029 68 R CA 0.155 56.368 56.100 0.187 0.000 0.929 68 R CB 0.868 31.282 30.300 0.191 0.000 1.046 68 R HN 0.648 nan 8.270 nan 0.000 0.461 69 E N 2.375 122.678 120.200 0.172 0.000 2.343 69 E HA 0.181 4.532 4.350 0.001 0.000 0.270 69 E C -1.399 175.283 176.600 0.137 0.000 0.895 69 E CA -0.855 55.635 56.400 0.150 0.000 0.767 69 E CB 2.686 32.509 29.700 0.205 0.000 1.248 69 E HN 0.515 nan 8.360 nan 0.000 0.440 70 E N 2.239 122.504 120.200 0.109 0.000 2.210 70 E HA 0.316 4.666 4.350 0.001 0.000 0.266 70 E C -0.893 175.777 176.600 0.117 0.000 0.883 70 E CA -0.621 55.840 56.400 0.101 0.000 0.761 70 E CB 1.183 30.929 29.700 0.076 0.000 1.156 70 E HN 0.419 nan 8.360 nan 0.000 0.412 71 I N 4.515 125.167 120.570 0.136 0.000 2.505 71 I HA 0.012 4.182 4.170 0.001 0.000 0.287 71 I C 1.288 177.492 176.117 0.145 0.000 1.104 71 I CA 0.297 61.696 61.300 0.166 0.000 1.387 71 I CB 0.774 38.900 38.000 0.209 0.000 1.404 71 I HN 0.683 nan 8.210 nan 0.000 0.528 72 T N 0.939 115.580 114.554 0.145 0.000 3.001 72 T HA 0.189 4.539 4.350 0.001 0.000 0.251 72 T C 0.356 175.145 174.700 0.149 0.000 1.040 72 T CA -0.202 61.974 62.100 0.127 0.000 0.985 72 T CB 0.360 69.289 68.868 0.101 0.000 1.011 72 T HN 0.630 nan 8.240 nan 0.000 0.509 73 E N -0.366 119.950 120.200 0.193 0.000 2.308 73 E HA 0.549 4.899 4.350 0.001 0.000 0.275 73 E C -2.242 174.558 176.600 0.333 0.000 0.890 73 E CA -1.077 55.451 56.400 0.214 0.000 0.754 73 E CB 1.946 31.740 29.700 0.158 0.000 1.207 73 E HN 0.172 nan 8.360 nan 0.000 0.426 74 F N 4.143 124.194 119.950 0.169 0.000 3.228 74 F HA 0.268 4.795 4.527 0.001 0.000 0.385 74 F C -1.717 174.222 175.800 0.231 0.000 1.247 74 F CA -0.636 57.507 58.000 0.238 0.000 1.211 74 F CB 1.130 40.242 39.000 0.185 0.000 1.719 74 F HN 0.343 nan 8.300 nan 0.000 0.630 75 D N 3.993 124.485 120.400 0.153 0.000 2.454 75 D HA 0.148 4.789 4.640 0.001 0.000 0.247 75 D C 0.655 176.854 176.300 -0.167 0.000 1.129 75 D CA -0.037 53.992 54.000 0.048 0.000 0.877 75 D CB 1.591 42.392 40.800 0.002 0.000 1.082 75 D HN 0.717 nan 8.370 nan 0.000 0.537 76 E N 1.524 121.665 120.200 -0.098 0.000 2.274 76 E HA -0.123 4.228 4.350 0.001 0.000 0.194 76 E C 1.502 177.688 176.600 -0.690 0.000 0.996 76 E CA 0.992 57.175 56.400 -0.362 0.000 0.840 76 E CB 0.425 30.142 29.700 0.028 0.000 0.772 76 E HN 0.454 nan 8.360 nan 0.000 0.491 77 S N -0.477 114.977 115.700 -0.410 0.000 2.377 77 S HA -0.124 4.347 4.470 0.001 0.000 0.223 77 S C 2.041 176.358 174.600 -0.472 0.000 1.030 77 S CA 0.962 58.934 58.200 -0.380 0.000 0.970 77 S CB -0.144 62.949 63.200 -0.178 0.000 0.830 77 S HN 0.259 nan 8.310 nan 0.000 0.473 78 S N -0.120 115.339 115.700 -0.402 0.000 2.556 78 S HA 0.187 4.658 4.470 0.001 0.000 0.216 78 S C 0.013 174.425 174.600 -0.314 0.000 0.970 78 S CA -0.097 57.936 58.200 -0.278 0.000 0.912 78 S CB -0.848 62.271 63.200 -0.135 0.000 0.790 78 S HN 0.609 nan 8.310 nan 0.000 0.504 79 H N 1.315 120.049 119.070 -0.560 0.000 2.672 79 H HA -0.117 4.439 4.556 0.001 0.000 0.325 79 H C -0.613 174.477 175.328 -0.397 0.000 1.158 79 H CA 1.039 56.477 56.048 -1.016 0.000 1.134 79 H CB -1.906 27.348 29.762 -0.847 0.000 1.553 79 H HN 0.642 nan 8.280 nan 0.000 0.419 80 E N 0.721 120.850 120.200 -0.119 0.000 2.187 80 E HA 0.621 4.971 4.350 0.001 0.000 0.268 80 E C -0.267 176.511 176.600 0.296 0.000 0.896 80 E CA -0.919 55.570 56.400 0.149 0.000 0.766 80 E CB 2.660 32.405 29.700 0.074 0.000 1.142 80 E HN 0.292 nan 8.360 nan 0.000 0.408 81 I N 1.270 122.049 120.570 0.349 0.000 2.533 81 I HA 0.554 4.725 4.170 0.001 0.000 0.290 81 I C -0.901 175.385 176.117 0.281 0.000 1.056 81 I CA -0.457 61.009 61.300 0.277 0.000 1.057 81 I CB 1.553 39.642 38.000 0.149 0.000 1.240 81 I HN 0.603 nan 8.210 nan 0.000 0.423 82 G N 7.991 116.924 108.800 0.221 0.000 2.530 82 G HA2 0.616 4.577 3.960 0.001 0.000 0.316 82 G HA3 0.616 4.577 3.960 0.001 0.000 0.316 82 G C -1.567 173.422 174.900 0.150 0.000 1.298 82 G CA -0.407 44.786 45.100 0.156 0.000 0.948 82 G HN 0.369 nan 8.290 nan 0.000 0.486 83 L N 2.069 123.363 121.223 0.119 0.000 2.343 83 L HA 0.441 4.781 4.340 0.001 0.000 0.278 83 L C -0.142 176.760 176.870 0.052 0.000 0.996 83 L CA -0.522 54.381 54.840 0.106 0.000 0.831 83 L CB 1.668 43.797 42.059 0.117 0.000 1.232 83 L HN 0.646 nan 8.230 nan 0.000 0.413 84 Q N 2.405 122.226 119.800 0.036 0.000 2.271 84 Q HA 0.449 4.790 4.340 0.001 0.000 0.258 84 Q C -1.042 174.965 176.000 0.011 0.000 0.936 84 Q CA -0.587 55.198 55.803 -0.030 0.000 0.909 84 Q CB 2.104 30.806 28.738 -0.060 0.000 1.253 84 Q HN 0.435 nan 8.270 nan 0.000 0.440 85 V N 6.888 126.815 119.914 0.022 0.000 2.470 85 V HA 0.035 4.155 4.120 0.001 0.000 0.276 85 V C 1.009 177.105 176.094 0.004 0.000 1.040 85 V CA 0.387 62.702 62.300 0.025 0.000 1.008 85 V CB 0.458 32.300 31.823 0.033 0.000 0.990 85 V HN 0.840 nan 8.190 nan 0.000 0.477 86 I N 0.934 121.520 120.570 0.025 0.000 4.181 86 I HA 0.563 4.734 4.170 0.001 0.000 0.331 86 I C 0.515 176.659 176.117 0.044 0.000 1.312 86 I CA 0.253 61.575 61.300 0.036 0.000 1.146 86 I CB 0.559 38.589 38.000 0.050 0.000 1.074 86 I HN 0.636 nan 8.210 nan 0.000 0.402 87 E N 0.902 121.122 120.200 0.034 0.000 2.400 87 E HA 0.472 4.823 4.350 0.001 0.000 0.285 87 E C -0.129 176.418 176.600 -0.088 0.000 1.005 87 E CA -0.038 56.380 56.400 0.031 0.000 0.816 87 E CB 1.827 31.603 29.700 0.127 0.000 1.220 87 E HN 0.380 nan 8.360 nan 0.000 0.426 88 G N 1.758 110.438 108.800 -0.200 0.000 2.645 88 G HA2 0.076 4.037 3.960 0.001 0.000 0.239 88 G HA3 0.076 4.037 3.960 0.001 0.000 0.239 88 G C 0.747 175.459 174.900 -0.312 0.000 1.331 88 G CA 0.175 44.992 45.100 -0.471 0.000 0.890 88 G HN 1.690 nan 8.290 nan 0.000 0.572 89 G N -1.460 107.132 108.800 -0.347 0.000 2.634 89 G HA2 -0.185 3.775 3.960 0.001 0.000 0.309 89 G HA3 -0.185 3.775 3.960 0.001 0.000 0.309 89 G C 0.946 175.687 174.900 -0.265 0.000 1.265 89 G CA 1.717 46.619 45.100 -0.329 0.000 0.998 89 G HN 1.830 nan 8.290 nan 0.000 0.551 90 Y N -0.269 119.886 120.300 -0.242 0.000 2.421 90 Y HA 0.128 4.679 4.550 0.001 0.000 0.292 90 Y C 2.828 178.637 175.900 -0.152 0.000 1.136 90 Y CA 1.189 59.131 58.100 -0.262 0.000 1.255 90 Y CB -0.526 37.633 38.460 -0.501 0.000 0.991 90 Y HN 0.226 nan 8.280 nan 0.000 0.552 91 L N -1.230 119.998 121.223 0.008 0.000 2.610 91 L HA -0.008 4.333 4.340 0.001 0.000 0.232 91 L C 1.538 178.409 176.870 0.001 0.000 1.149 91 L CA 1.051 55.904 54.840 0.021 0.000 0.872 91 L CB -0.552 41.516 42.059 0.015 0.000 0.992 91 L HN -0.047 nan 8.230 nan 0.000 0.447 92 S N -1.459 114.225 115.700 -0.027 0.000 2.554 92 S HA 0.179 4.650 4.470 0.001 0.000 0.226 92 S C 1.097 175.697 174.600 0.000 0.000 0.980 92 S CA -0.132 58.053 58.200 -0.025 0.000 0.939 92 S CB 0.199 63.353 63.200 -0.077 0.000 0.832 92 S HN 0.463 nan 8.310 nan 0.000 0.486 93 Q N -0.030 119.787 119.800 0.028 0.000 2.112 93 Q HA 0.357 4.698 4.340 0.001 0.000 0.222 93 Q C 0.948 176.987 176.000 0.064 0.000 0.798 93 Q CA 0.086 55.914 55.803 0.041 0.000 1.060 93 Q CB 1.315 30.087 28.738 0.057 0.000 1.184 93 Q HN 0.478 nan 8.270 nan 0.000 0.475 94 G N 0.600 109.449 108.800 0.080 0.000 2.255 94 G HA2 -0.189 3.772 3.960 0.001 0.000 0.196 94 G HA3 -0.189 3.772 3.960 0.001 0.000 0.196 94 G C -0.011 174.994 174.900 0.175 0.000 0.998 94 G CA -0.615 44.561 45.100 0.127 0.000 0.656 94 G HN 0.210 nan 8.290 nan 0.000 0.490 95 L N 2.098 123.386 121.223 0.109 0.000 2.371 95 L HA 0.457 4.798 4.340 0.001 0.000 0.272 95 L C 1.920 178.844 176.870 0.090 0.000 1.124 95 L CA 0.290 55.162 54.840 0.053 0.000 0.816 95 L CB 1.544 43.628 42.059 0.042 0.000 1.129 95 L HN 0.320 nan 8.230 nan 0.000 0.448 96 S N 1.952 117.714 115.700 0.104 0.000 2.503 96 S HA 0.054 4.524 4.470 0.001 0.000 0.215 96 S C -0.117 174.605 174.600 0.203 0.000 1.003 96 S CA -0.051 58.225 58.200 0.128 0.000 0.910 96 S CB 0.148 63.414 63.200 0.110 0.000 0.790 96 S HN 0.551 nan 8.310 nan 0.000 0.514 97 Y N -0.018 120.317 120.300 0.059 0.000 2.482 97 Y HA 0.598 5.148 4.550 0.001 0.000 0.334 97 Y C -2.003 173.994 175.900 0.163 0.000 1.091 97 Y CA -1.468 56.677 58.100 0.075 0.000 1.027 97 Y CB 1.460 39.929 38.460 0.016 0.000 1.306 97 Y HN 0.164 nan 8.280 nan 0.000 0.446 98 Y N 5.705 125.766 120.300 -0.399 0.000 2.399 98 Y HA 0.507 5.057 4.550 0.001 0.000 0.327 98 Y C -1.656 174.041 175.900 -0.338 0.000 1.111 98 Y CA -0.882 57.089 58.100 -0.214 0.000 1.047 98 Y CB 1.397 39.847 38.460 -0.017 0.000 1.259 98 Y HN 0.652 nan 8.280 nan 0.000 0.434 99 K N 3.524 123.569 120.400 -0.591 0.000 2.498 99 K HA 0.657 4.978 4.320 0.001 0.000 0.254 99 K C -1.692 174.677 176.600 -0.385 0.000 0.933 99 K CA -0.625 55.456 56.287 -0.342 0.000 0.806 99 K CB 2.100 34.453 32.500 -0.246 0.000 1.301 99 K HN 0.665 nan 8.250 nan 0.000 0.432 100 T N 2.120 116.554 114.554 -0.199 0.000 2.792 100 T HA 0.355 4.706 4.350 0.001 0.000 0.280 100 T C -0.980 173.551 174.700 -0.282 0.000 0.990 100 T CA -0.472 61.465 62.100 -0.272 0.000 0.960 100 T CB 1.540 70.293 68.868 -0.192 0.000 0.939 100 T HN 0.471 nan 8.240 nan 0.000 0.439 101 T N 3.663 118.003 114.554 -0.356 0.000 2.812 101 T HA 0.582 4.932 4.350 0.001 0.000 0.282 101 T C -0.741 173.749 174.700 -0.351 0.000 0.990 101 T CA -0.491 61.487 62.100 -0.204 0.000 0.960 101 T CB 0.337 69.170 68.868 -0.058 0.000 0.948 101 T HN 0.349 nan 8.240 nan 0.000 0.438 102 F N 2.342 122.341 119.950 0.082 0.000 2.421 102 F HA 0.594 5.121 4.527 0.001 0.000 0.337 102 F C 0.576 176.444 175.800 0.113 0.000 1.105 102 F CA -0.985 57.074 58.000 0.099 0.000 1.049 102 F CB 1.441 40.511 39.000 0.116 0.000 1.139 102 F HN 0.240 nan 8.300 nan 0.000 0.479 103 K N 4.697 125.240 120.400 0.238 0.000 2.426 103 K HA 0.621 4.941 4.320 0.001 0.000 0.254 103 K C -1.794 174.890 176.600 0.140 0.000 0.936 103 K CA -0.490 55.891 56.287 0.156 0.000 0.801 103 K CB 1.229 33.778 32.500 0.080 0.000 1.139 103 K HN 0.720 nan 8.250 nan 0.000 0.424 104 L N 2.706 123.999 121.223 0.117 0.000 2.317 104 L HA 0.479 4.819 4.340 0.001 0.000 0.281 104 L C -0.574 176.305 176.870 0.015 0.000 1.024 104 L CA -0.817 54.062 54.840 0.066 0.000 0.810 104 L CB 2.023 44.106 42.059 0.040 0.000 1.240 104 L HN 0.633 nan 8.230 nan 0.000 0.427 105 S N 1.285 116.987 115.700 0.002 0.000 2.557 105 S HA 0.229 4.700 4.470 0.001 0.000 0.291 105 S C -0.733 173.854 174.600 -0.022 0.000 1.116 105 S CA -0.724 57.472 58.200 -0.007 0.000 0.992 105 S CB 2.100 65.303 63.200 0.006 0.000 1.028 105 S HN 0.598 nan 8.310 nan 0.000 0.484 106 E N 2.748 122.928 120.200 -0.033 0.000 2.324 106 E HA 0.193 4.544 4.350 0.001 0.000 0.271 106 E C 0.560 177.151 176.600 -0.015 0.000 1.028 106 E CA -0.164 56.217 56.400 -0.032 0.000 0.890 106 E CB 0.312 29.991 29.700 -0.036 0.000 1.004 106 E HN 0.752 nan 8.360 nan 0.000 0.431 107 I N 0.437 121.000 120.570 -0.012 0.000 4.124 107 I HA 0.360 4.530 4.170 0.001 0.000 0.311 107 I C 0.174 176.288 176.117 -0.006 0.000 1.259 107 I CA -0.275 61.022 61.300 -0.006 0.000 1.315 107 I CB 0.380 38.379 38.000 -0.002 0.000 1.223 107 I HN 0.292 nan 8.210 nan 0.000 0.441 108 E N 1.217 121.413 120.200 -0.007 0.000 2.446 108 E HA 0.170 4.521 4.350 0.001 0.000 0.276 108 E C -0.243 176.352 176.600 -0.008 0.000 0.969 108 E CA -0.518 55.879 56.400 -0.006 0.000 0.800 108 E CB 2.409 32.107 29.700 -0.004 0.000 1.341 108 E HN 0.103 nan 8.360 nan 0.000 0.460 109 E N 0.666 120.863 120.200 -0.006 0.000 2.136 109 E HA -0.263 4.087 4.350 0.001 0.000 0.202 109 E C 0.075 176.671 176.600 -0.007 0.000 1.019 109 E CA 1.723 58.119 56.400 -0.006 0.000 0.819 109 E CB 0.162 29.860 29.700 -0.003 0.000 0.739 109 E HN 0.333 nan 8.360 nan 0.000 0.458 110 D N -0.181 120.216 120.400 -0.005 0.000 2.696 110 D HA 0.176 4.816 4.640 0.001 0.000 0.269 110 D C -0.744 175.554 176.300 -0.004 0.000 1.319 110 D CA 0.063 54.061 54.000 -0.004 0.000 0.826 110 D CB 0.584 41.382 40.800 -0.002 0.000 1.086 110 D HN 0.041 nan 8.370 nan 0.000 0.481 111 K N 0.255 120.652 120.400 -0.005 0.000 2.501 111 K HA 0.415 4.735 4.320 0.001 0.000 0.252 111 K C -0.813 175.783 176.600 -0.007 0.000 0.934 111 K CA -0.573 55.712 56.287 -0.003 0.000 0.797 111 K CB 3.072 35.571 32.500 -0.001 0.000 1.270 111 K HN -0.169 nan 8.250 nan 0.000 0.431 112 T N 2.185 116.737 114.554 -0.003 0.000 2.881 112 T HA 0.358 4.708 4.350 0.001 0.000 0.290 112 T C -1.342 173.365 174.700 0.011 0.000 1.000 112 T CA -0.774 61.324 62.100 -0.004 0.000 0.978 112 T CB 0.848 69.710 68.868 -0.009 0.000 0.997 112 T HN 0.417 nan 8.240 nan 0.000 0.443 113 L N 6.338 127.568 121.223 0.013 0.000 2.331 113 L HA 0.645 4.985 4.340 0.001 0.000 0.278 113 L C -0.864 176.034 176.870 0.047 0.000 1.106 113 L CA 0.055 54.910 54.840 0.026 0.000 0.824 113 L CB 0.884 42.954 42.059 0.019 0.000 1.142 113 L HN 0.490 nan 8.230 nan 0.000 0.443 114 V N 5.367 125.322 119.914 0.068 0.000 2.326 114 V HA 0.391 4.511 4.120 0.001 0.000 0.281 114 V C -0.153 176.005 176.094 0.108 0.000 1.015 114 V CA -0.729 61.640 62.300 0.116 0.000 0.823 114 V CB 0.947 32.862 31.823 0.152 0.000 1.009 114 V HN 0.813 nan 8.190 nan 0.000 0.436 115 N N 2.914 121.670 118.700 0.093 0.000 2.514 115 N HA 0.512 5.253 4.740 0.001 0.000 0.277 115 N C -0.717 174.825 175.510 0.053 0.000 1.126 115 N CA -0.257 52.828 53.050 0.058 0.000 0.978 115 N CB 1.822 40.328 38.487 0.032 0.000 1.106 115 N HN 0.459 nan 8.380 nan 0.000 0.461 116 V N 2.134 122.056 119.914 0.013 0.000 2.378 116 V HA 0.305 4.426 4.120 0.001 0.000 0.288 116 V C -0.138 175.917 176.094 -0.065 0.000 1.016 116 V CA -0.751 61.504 62.300 -0.076 0.000 0.840 116 V CB 1.063 32.874 31.823 -0.020 0.000 0.994 116 V HN 0.591 nan 8.190 nan 0.000 0.431 117 K N 5.791 126.119 120.400 -0.120 0.000 2.339 117 K HA 0.660 4.980 4.320 0.001 0.000 0.264 117 K C -1.251 175.289 176.600 -0.100 0.000 0.986 117 K CA -0.557 55.693 56.287 -0.062 0.000 0.866 117 K CB 1.208 33.680 32.500 -0.047 0.000 1.103 117 K HN 0.642 nan 8.250 nan 0.000 0.441 118 I N 3.327 123.886 120.570 -0.018 0.000 2.339 118 I HA 0.166 4.336 4.170 0.001 0.000 0.290 118 I C -0.524 175.602 176.117 0.015 0.000 0.994 118 I CA -0.529 60.701 61.300 -0.117 0.000 1.191 118 I CB 1.986 39.912 38.000 -0.122 0.000 1.343 118 I HN 0.542 nan 8.210 nan 0.000 0.458 119 S N 6.458 122.116 115.700 -0.070 0.000 2.437 119 S HA 0.671 5.142 4.470 0.001 0.000 0.305 119 S C -0.951 173.732 174.600 0.138 0.000 1.109 119 S CA -0.583 57.666 58.200 0.081 0.000 1.099 119 S CB 0.899 64.193 63.200 0.158 0.000 1.004 119 S HN 0.529 nan 8.310 nan 0.000 0.475 120 Y N -0.288 120.041 120.300 0.048 0.000 2.609 120 Y HA 0.841 5.392 4.550 0.001 0.000 0.336 120 Y C -1.572 174.360 175.900 0.054 0.000 1.129 120 Y CA -1.191 56.939 58.100 0.050 0.000 1.040 120 Y CB 1.297 39.710 38.460 -0.078 0.000 1.310 120 Y HN 0.461 nan 8.280 nan 0.000 0.460 121 D N -0.061 120.363 120.400 0.038 0.000 2.736 121 D HA 0.340 4.981 4.640 0.001 0.000 0.223 121 D C -1.849 174.415 176.300 -0.060 0.000 1.231 121 D CA -0.465 53.492 54.000 -0.072 0.000 0.818 121 D CB 1.784 42.555 40.800 -0.047 0.000 1.587 121 D HN 0.825 nan 8.370 nan 0.000 0.463 122 H N 0.404 119.556 119.070 0.137 0.000 2.479 122 H HA 0.320 4.876 4.556 0.001 0.000 0.335 122 H C -0.505 174.869 175.328 0.077 0.000 1.142 122 H CA -0.650 55.471 56.048 0.122 0.000 1.234 122 H CB 1.382 31.211 29.762 0.111 0.000 1.503 122 H HN 0.109 nan 8.280 nan 0.000 0.510 123 D N 1.129 121.645 120.400 0.193 0.000 2.336 123 D HA -0.024 4.617 4.640 0.001 0.000 0.249 123 D C 0.784 177.148 176.300 0.108 0.000 1.213 123 D CA 0.016 54.090 54.000 0.122 0.000 0.870 123 D CB 0.765 41.622 40.800 0.095 0.000 1.076 123 D HN 0.671 nan 8.370 nan 0.000 0.483 124 S N 2.489 118.237 115.700 0.081 0.000 2.474 124 S HA -0.132 4.339 4.470 0.001 0.000 0.235 124 S C 0.987 175.610 174.600 0.038 0.000 0.997 124 S CA 0.504 58.737 58.200 0.054 0.000 0.949 124 S CB 0.205 63.429 63.200 0.040 0.000 0.766 124 S HN 0.451 nan 8.310 nan 0.000 0.517 125 D N 1.190 121.614 120.400 0.040 0.000 2.347 125 D HA 0.220 4.860 4.640 0.001 0.000 0.213 125 D C 0.432 176.750 176.300 0.030 0.000 0.985 125 D CA 0.333 54.351 54.000 0.030 0.000 0.879 125 D CB 0.057 40.874 40.800 0.029 0.000 0.919 125 D HN 0.476 nan 8.370 nan 0.000 0.526 126 I N 1.313 121.907 120.570 0.040 0.000 2.395 126 I HA 0.003 4.173 4.170 0.001 0.000 0.289 126 I C 1.659 177.793 176.117 0.027 0.000 1.023 126 I CA -0.316 61.006 61.300 0.038 0.000 1.350 126 I CB 1.909 39.940 38.000 0.053 0.000 1.409 126 I HN -0.280 nan 8.210 nan 0.000 0.507 127 E N 4.691 124.901 120.200 0.017 0.000 2.028 127 E HA -0.137 4.213 4.350 0.001 0.000 0.190 127 E C 0.756 177.355 176.600 -0.001 0.000 0.984 127 E CA 0.974 57.377 56.400 0.004 0.000 0.800 127 E CB 0.104 29.805 29.700 0.002 0.000 0.758 127 E HN 0.575 nan 8.360 nan 0.000 0.448 128 E N 0.669 120.873 120.200 0.006 0.000 2.442 128 E HA -0.064 4.287 4.350 0.001 0.000 0.262 128 E C -0.694 175.911 176.600 0.009 0.000 1.004 128 E CA 0.443 56.845 56.400 0.003 0.000 0.928 128 E CB 0.377 30.084 29.700 0.011 0.000 0.937 128 E HN -0.043 nan 8.360 nan 0.000 0.446 129 K N 4.242 124.630 120.400 -0.020 0.000 2.668 129 K HA 0.212 4.533 4.320 0.001 0.000 0.246 129 K C -1.219 175.354 176.600 -0.045 0.000 0.976 129 K CA -0.678 55.576 56.287 -0.056 0.000 0.902 129 K CB 1.377 33.782 32.500 -0.158 0.000 1.172 129 K HN 0.389 nan 8.250 nan 0.000 0.452 130 V N 1.125 121.054 119.914 0.024 0.000 2.539 130 V HA 0.644 4.765 4.120 0.001 0.000 0.292 130 V C -0.029 176.052 176.094 -0.022 0.000 1.045 130 V CA -0.241 62.019 62.300 -0.067 0.000 0.945 130 V CB 1.328 33.041 31.823 -0.184 0.000 0.993 130 V HN 0.775 nan 8.190 nan 0.000 0.464 131 T N 2.424 116.883 114.554 -0.159 0.000 2.929 131 T HA 0.586 4.937 4.350 0.001 0.000 0.284 131 T C -1.462 172.991 174.700 -0.412 0.000 1.014 131 T CA -1.706 60.268 62.100 -0.210 0.000 1.051 131 T CB 1.641 70.402 68.868 -0.178 0.000 1.028 131 T HN 0.630 nan 8.240 nan 0.000 0.485 132 P HA -0.017 nan 4.420 nan 0.000 0.223 132 P C 1.382 178.077 177.300 -1.007 0.000 1.151 132 P CA 0.728 63.309 63.100 -0.864 0.000 0.787 132 P CB -0.222 30.802 31.700 -1.127 0.000 0.788 133 T N 0.741 114.864 114.554 -0.718 0.000 2.720 133 T HA -0.168 4.183 4.350 0.001 0.000 0.268 133 T C 1.871 176.381 174.700 -0.316 0.000 1.037 133 T CA 1.804 63.624 62.100 -0.467 0.000 1.144 133 T CB -0.383 68.387 68.868 -0.164 0.000 0.864 133 T HN 0.302 nan 8.240 nan 0.000 0.444 134 K N 0.727 120.958 120.400 -0.283 0.000 2.062 134 K HA -0.118 4.203 4.320 0.001 0.000 0.205 134 K C 2.534 178.996 176.600 -0.230 0.000 1.051 134 K CA 1.740 57.902 56.287 -0.208 0.000 0.941 134 K CB -0.343 32.045 32.500 -0.186 0.000 0.719 134 K HN 0.463 nan 8.250 nan 0.000 0.440 135 T N -0.951 113.393 114.554 -0.351 0.000 2.821 135 T HA -0.144 4.206 4.350 0.001 0.000 0.267 135 T C 2.175 176.797 174.700 -0.131 0.000 1.046 135 T CA 1.629 63.542 62.100 -0.310 0.000 1.139 135 T CB -0.590 67.927 68.868 -0.586 0.000 0.871 135 T HN 0.367 nan 8.240 nan 0.000 0.454 136 S N 1.448 117.017 115.700 -0.219 0.000 2.399 136 S HA -0.162 4.308 4.470 0.001 0.000 0.231 136 S C 2.215 176.816 174.600 0.001 0.000 1.022 136 S CA 0.647 58.794 58.200 -0.089 0.000 0.983 136 S CB -0.627 62.490 63.200 -0.137 0.000 0.803 136 S HN 0.425 nan 8.310 nan 0.000 0.480 137 Q N 1.315 121.095 119.800 -0.033 0.000 2.167 137 Q HA 0.034 4.374 4.340 0.001 0.000 0.202 137 Q C 2.498 178.520 176.000 0.036 0.000 0.970 137 Q CA 1.436 57.246 55.803 0.012 0.000 0.855 137 Q CB -0.660 28.071 28.738 -0.012 0.000 0.911 137 Q HN 0.658 nan 8.270 nan 0.000 0.438 138 S N 0.339 116.055 115.700 0.025 0.000 2.368 138 S HA -0.098 4.373 4.470 0.001 0.000 0.224 138 S C 2.063 176.729 174.600 0.110 0.000 1.029 138 S CA 1.539 59.768 58.200 0.048 0.000 0.988 138 S CB -0.262 62.955 63.200 0.028 0.000 0.838 138 S HN 0.413 nan 8.310 nan 0.000 0.462 139 T N 2.800 117.437 114.554 0.138 0.000 2.746 139 T HA 0.060 4.411 4.350 0.001 0.000 0.267 139 T C 1.744 176.598 174.700 0.257 0.000 1.039 139 T CA 0.895 63.138 62.100 0.239 0.000 1.142 139 T CB -0.380 68.627 68.868 0.231 0.000 0.866 139 T HN 0.232 nan 8.240 nan 0.000 0.444 140 L N 0.803 122.128 121.223 0.171 0.000 2.093 140 L HA -0.047 4.293 4.340 0.001 0.000 0.208 140 L C 2.762 179.701 176.870 0.114 0.000 1.085 140 L CA 0.852 55.775 54.840 0.137 0.000 0.755 140 L CB -0.537 41.587 42.059 0.107 0.000 0.904 140 L HN 0.293 nan 8.230 nan 0.000 0.435 141 M N -0.438 119.232 119.600 0.117 0.000 2.080 141 M HA -0.310 4.171 4.480 0.001 0.000 0.260 141 M C 2.439 178.825 176.300 0.144 0.000 1.068 141 M CA 2.201 57.568 55.300 0.111 0.000 1.109 141 M CB -0.712 31.950 32.600 0.104 0.000 1.342 141 M HN 0.262 nan 8.290 nan 0.000 0.405 142 Y N 1.319 121.651 120.300 0.053 0.000 2.128 142 Y HA -0.210 4.340 4.550 0.001 0.000 0.284 142 Y C 2.059 177.985 175.900 0.043 0.000 1.154 142 Y CA 2.025 60.150 58.100 0.041 0.000 1.149 142 Y CB -0.874 37.603 38.460 0.029 0.000 0.976 142 Y HN 0.289 nan 8.280 nan 0.000 0.505 143 L N -0.211 120.906 121.223 -0.176 0.000 2.083 143 L HA -0.221 4.120 4.340 0.001 0.000 0.209 143 L C 2.614 179.394 176.870 -0.150 0.000 1.083 143 L CA 1.180 55.863 54.840 -0.262 0.000 0.752 143 L CB -0.504 41.532 42.059 -0.040 0.000 0.899 143 L HN 0.124 nan 8.230 nan 0.000 0.433 144 R N -0.176 120.296 120.500 -0.047 0.000 2.090 144 R HA -0.030 4.310 4.340 0.001 0.000 0.228 144 R C 2.302 178.597 176.300 -0.008 0.000 1.110 144 R CA 0.797 56.890 56.100 -0.012 0.000 0.973 144 R CB -0.563 29.750 30.300 0.021 0.000 0.869 144 R HN 0.288 nan 8.270 nan 0.000 0.440 145 R N 0.872 121.370 120.500 -0.002 0.000 2.075 145 R HA -0.056 4.285 4.340 0.001 0.000 0.232 145 R C 2.239 178.547 176.300 0.013 0.000 1.126 145 R CA 0.679 56.800 56.100 0.035 0.000 0.963 145 R CB -0.955 29.398 30.300 0.089 0.000 0.858 145 R HN 0.147 nan 8.270 nan 0.000 0.435 146 L N 1.718 122.871 121.223 -0.117 0.000 2.017 146 L HA -0.132 4.209 4.340 0.001 0.000 0.208 146 L C 2.302 179.169 176.870 -0.004 0.000 1.073 146 L CA 1.903 56.668 54.840 -0.125 0.000 0.745 146 L CB -0.627 41.178 42.059 -0.424 0.000 0.894 146 L HN 0.228 nan 8.230 nan 0.000 0.432 147 E N -0.665 119.512 120.200 -0.038 0.000 2.070 147 E HA -0.347 4.004 4.350 0.001 0.000 0.197 147 E C 2.335 178.954 176.600 0.032 0.000 1.004 147 E CA 1.459 57.858 56.400 -0.001 0.000 0.805 147 E CB -0.115 29.579 29.700 -0.009 0.000 0.744 147 E HN 0.323 nan 8.360 nan 0.000 0.451 148 R N -0.294 120.234 120.500 0.047 0.000 2.092 148 R HA -0.160 4.181 4.340 0.001 0.000 0.231 148 R C 2.149 178.499 176.300 0.083 0.000 1.119 148 R CA 1.645 57.778 56.100 0.055 0.000 0.970 148 R CB -1.078 29.255 30.300 0.056 0.000 0.864 148 R HN 0.354 nan 8.270 nan 0.000 0.440 149 Y N 0.218 120.515 120.300 -0.004 0.000 2.181 149 Y HA -0.111 4.440 4.550 0.001 0.000 0.288 149 Y C 1.564 177.467 175.900 0.004 0.000 1.146 149 Y CA 1.833 59.938 58.100 0.008 0.000 1.164 149 Y CB -0.001 38.470 38.460 0.019 0.000 0.982 149 Y HN 0.052 nan 8.280 nan 0.000 0.515 150 L N -0.860 120.415 121.223 0.085 0.000 2.418 150 L HA 0.019 4.360 4.340 0.001 0.000 0.218 150 L C 0.794 177.649 176.870 -0.025 0.000 1.125 150 L CA 0.035 54.887 54.840 0.020 0.000 0.835 150 L CB -0.335 41.764 42.059 0.066 0.000 0.953 150 L HN -0.054 nan 8.230 nan 0.000 0.454 151 S N 0.553 116.241 115.700 -0.021 0.000 2.565 151 S HA 0.401 4.871 4.470 0.001 0.000 0.274 151 S C -0.224 174.350 174.600 -0.044 0.000 1.309 151 S CA -0.286 57.901 58.200 -0.023 0.000 1.043 151 S CB 1.202 64.397 63.200 -0.008 0.000 0.939 151 S HN 0.378 nan 8.310 nan 0.000 0.504 152 N N 0.000 118.678 118.700 -0.036 0.000 1.763 152 N HA 0.000 4.741 4.740 0.001 0.000 0.220 152 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 152 N CB 0.000 38.454 38.487 -0.056 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667