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 3h86_1_G DATA FIRST_RESID 2 DATA SEQUENCE KNKVVVVTGV PGVGGTTVTQ KAMDILSEEG LNYKMVNFGS AMFDVANEEG DATA SEQUENCE LASDRDQMRK LDPETQKRIQ KMAGRKIAEM AKESPVAVDT HSTVKTPKGY DATA SEQUENCE LPGLPAWVLT ELNPDIVIVV ETDGDEILMR RLSDESRKRD LETTASIEEH DATA SEQUENCE QFMNRAAAMS YGVLTGATVK IVKNKNGLVD NAVEELMSVL R 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.585 176.600 -0.025 0.000 0.988 2 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 2 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 3 N N 1.753 120.432 118.700 -0.035 0.000 2.328 3 N HA 0.149 4.890 4.740 0.002 0.000 0.277 3 N C -0.693 174.790 175.510 -0.046 0.000 1.286 3 N CA -0.364 52.649 53.050 -0.061 0.000 0.949 3 N CB 0.492 38.923 38.487 -0.092 0.000 1.136 3 N HN 0.363 nan 8.380 nan 0.000 0.550 4 K N 1.021 121.377 120.400 -0.073 0.000 2.425 4 K HA 0.316 4.638 4.320 0.002 0.000 0.259 4 K C -1.449 175.180 176.600 0.048 0.000 0.978 4 K CA -0.403 55.883 56.287 -0.002 0.000 0.883 4 K CB 0.614 33.134 32.500 0.033 0.000 1.110 4 K HN 0.139 nan 8.250 nan 0.000 0.436 5 V N 5.085 125.039 119.914 0.066 0.000 2.385 5 V HA 0.212 4.334 4.120 0.002 0.000 0.269 5 V C -0.306 175.859 176.094 0.118 0.000 1.043 5 V CA -0.707 61.651 62.300 0.097 0.000 0.906 5 V CB 1.385 33.240 31.823 0.054 0.000 0.995 5 V HN 0.477 nan 8.190 nan 0.000 0.467 6 V N 6.521 126.537 119.914 0.171 0.000 2.357 6 V HA 0.375 4.497 4.120 0.002 0.000 0.284 6 V C -0.003 176.118 176.094 0.046 0.000 1.018 6 V CA -0.516 61.837 62.300 0.087 0.000 0.841 6 V CB 1.959 33.805 31.823 0.039 0.000 0.991 6 V HN 0.605 nan 8.190 nan 0.000 0.437 7 V N 6.307 126.232 119.914 0.019 0.000 2.465 7 V HA 0.426 4.548 4.120 0.002 0.000 0.279 7 V C -0.025 176.057 176.094 -0.019 0.000 1.045 7 V CA -0.379 61.920 62.300 -0.001 0.000 0.938 7 V CB 1.784 33.597 31.823 -0.016 0.000 0.986 7 V HN 0.602 nan 8.190 nan 0.000 0.467 8 V N 4.575 124.470 119.914 -0.033 0.000 2.448 8 V HA 0.728 4.850 4.120 0.002 0.000 0.295 8 V C 0.236 176.287 176.094 -0.072 0.000 1.025 8 V CA -0.290 61.980 62.300 -0.050 0.000 0.859 8 V CB 1.795 33.584 31.823 -0.055 0.000 0.988 8 V HN 1.060 nan 8.190 nan 0.000 0.431 9 T N 0.524 115.039 114.554 -0.065 0.000 2.864 9 T HA 0.968 5.319 4.350 0.002 0.000 0.289 9 T C -0.212 174.451 174.700 -0.062 0.000 1.082 9 T CA -0.467 61.588 62.100 -0.075 0.000 1.009 9 T CB 2.207 71.062 68.868 -0.021 0.000 1.234 9 T HN 1.762 nan 8.240 nan 0.000 0.526 10 G N 0.136 108.921 108.800 -0.025 0.000 2.282 10 G HA2 0.470 4.432 3.960 0.002 0.000 0.274 10 G HA3 0.470 4.432 3.960 0.002 0.000 0.274 10 G C -0.636 174.320 174.900 0.092 0.000 1.718 10 G CA -0.323 44.771 45.100 -0.011 0.000 0.927 10 G HN 1.797 nan 8.290 nan 0.000 0.733 11 V N 0.075 120.004 119.914 0.025 0.000 2.924 11 V HA 0.712 4.833 4.120 0.002 0.000 0.305 11 V C -1.939 174.250 176.094 0.159 0.000 1.073 11 V CA -1.754 60.593 62.300 0.077 0.000 1.098 11 V CB 0.954 32.731 31.823 -0.076 0.000 1.000 11 V HN 0.538 nan 8.190 nan 0.000 0.484 12 P HA 0.248 nan 4.420 nan 0.000 0.260 12 P C 0.801 178.161 177.300 0.100 0.000 1.185 12 P CA 2.021 65.228 63.100 0.179 0.000 0.763 12 P CB 0.372 32.147 31.700 0.124 0.000 0.776 13 G N 2.093 110.940 108.800 0.077 0.000 2.134 13 G HA2 -0.222 3.739 3.960 0.002 0.000 0.209 13 G HA3 -0.222 3.739 3.960 0.002 0.000 0.209 13 G C 0.522 175.442 174.900 0.034 0.000 0.993 13 G CA -0.032 45.096 45.100 0.047 0.000 0.669 13 G HN 0.528 nan 8.290 nan 0.000 0.519 14 V N -0.373 119.560 119.914 0.033 0.000 3.661 14 V HA 0.569 4.690 4.120 0.002 0.000 0.271 14 V C 1.862 177.958 176.094 0.004 0.000 1.315 14 V CA 2.362 64.672 62.300 0.016 0.000 1.072 14 V CB 0.319 32.150 31.823 0.012 0.000 0.830 14 V HN 2.078 nan 8.190 nan 0.000 0.443 15 G N -0.973 107.830 108.800 0.005 0.000 2.192 15 G HA2 -0.186 3.775 3.960 0.002 0.000 0.193 15 G HA3 -0.186 3.775 3.960 0.002 0.000 0.193 15 G C 1.039 175.928 174.900 -0.017 0.000 0.999 15 G CA 0.280 45.377 45.100 -0.005 0.000 0.659 15 G HN 0.941 nan 8.290 nan 0.000 0.503 16 G N 0.685 109.469 108.800 -0.027 0.000 2.719 16 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 16 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 16 G C 1.759 176.634 174.900 -0.041 0.000 1.234 16 G CA 2.649 47.718 45.100 -0.050 0.000 0.788 16 G HN 0.845 nan 8.290 nan 0.000 0.619 17 T N 1.144 115.679 114.554 -0.032 0.000 2.665 17 T HA -0.205 4.147 4.350 0.002 0.000 0.268 17 T C 2.711 177.403 174.700 -0.014 0.000 1.035 17 T CA 2.614 64.703 62.100 -0.018 0.000 1.151 17 T CB -0.904 67.961 68.868 -0.005 0.000 0.862 17 T HN 0.595 nan 8.240 nan 0.000 0.438 18 T N 0.431 114.978 114.554 -0.011 0.000 2.962 18 T HA 0.003 4.354 4.350 0.002 0.000 0.270 18 T C 1.992 176.682 174.700 -0.016 0.000 1.088 18 T CA 0.594 62.688 62.100 -0.009 0.000 1.127 18 T CB -0.532 68.333 68.868 -0.005 0.000 0.883 18 T HN 0.223 nan 8.240 nan 0.000 0.493 19 V N 1.770 121.671 119.914 -0.023 0.000 2.599 19 V HA -0.076 4.045 4.120 0.002 0.000 0.245 19 V C 2.883 178.954 176.094 -0.038 0.000 1.046 19 V CA 1.794 64.076 62.300 -0.029 0.000 1.065 19 V CB -0.793 31.010 31.823 -0.033 0.000 0.703 19 V HN 0.550 nan 8.190 nan 0.000 0.464 20 T N 0.973 115.503 114.554 -0.040 0.000 2.737 20 T HA -0.245 4.107 4.350 0.002 0.000 0.265 20 T C 1.885 176.562 174.700 -0.037 0.000 1.038 20 T CA 1.870 63.940 62.100 -0.050 0.000 1.144 20 T CB -0.333 68.509 68.868 -0.043 0.000 0.866 20 T HN 0.747 nan 8.240 nan 0.000 0.434 21 Q N 1.761 121.549 119.800 -0.021 0.000 2.030 21 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 21 Q C 2.115 178.108 176.000 -0.013 0.000 0.986 21 Q CA 1.420 57.217 55.803 -0.010 0.000 0.843 21 Q CB -0.444 28.292 28.738 -0.002 0.000 0.904 21 Q HN 0.356 nan 8.270 nan 0.000 0.420 22 K N 0.632 121.023 120.400 -0.015 0.000 2.147 22 K HA -0.077 4.245 4.320 0.002 0.000 0.205 22 K C 2.245 178.832 176.600 -0.021 0.000 1.049 22 K CA 1.016 57.294 56.287 -0.014 0.000 0.936 22 K CB -0.222 32.270 32.500 -0.014 0.000 0.722 22 K HN 0.383 nan 8.250 nan 0.000 0.446 23 A N 1.208 124.008 122.820 -0.033 0.000 1.902 23 A HA -0.158 4.163 4.320 0.002 0.000 0.217 23 A C 2.091 179.650 177.584 -0.042 0.000 1.181 23 A CA 1.501 53.510 52.037 -0.048 0.000 0.623 23 A CB -0.339 18.613 19.000 -0.078 0.000 0.818 23 A HN 0.189 nan 8.150 nan 0.000 0.443 24 M N -0.763 118.818 119.600 -0.033 0.000 2.349 24 M HA -0.065 4.416 4.480 0.002 0.000 0.266 24 M C 1.021 177.324 176.300 0.005 0.000 1.076 24 M CA 0.882 56.176 55.300 -0.010 0.000 1.126 24 M CB -0.108 32.496 32.600 0.007 0.000 1.392 24 M HN 0.255 nan 8.290 nan 0.000 0.440 25 D N 0.526 120.926 120.400 0.000 0.000 2.265 25 D HA -0.123 4.518 4.640 0.002 0.000 0.208 25 D C 1.631 177.933 176.300 0.004 0.000 0.977 25 D CA 1.287 55.289 54.000 0.004 0.000 0.871 25 D CB -0.072 40.728 40.800 0.001 0.000 0.925 25 D HN 0.423 nan 8.370 nan 0.000 0.485 26 I N -0.778 119.791 120.570 -0.001 0.000 2.927 26 I HA -0.024 4.147 4.170 0.002 0.000 0.268 26 I C 2.006 178.127 176.117 0.006 0.000 1.153 26 I CA 0.229 61.528 61.300 -0.000 0.000 1.459 26 I CB 0.220 38.216 38.000 -0.007 0.000 1.149 26 I HN -0.092 nan 8.210 nan 0.000 0.443 27 L N 0.340 121.568 121.223 0.008 0.000 2.249 27 L HA -0.052 4.290 4.340 0.002 0.000 0.207 27 L C 2.801 179.698 176.870 0.044 0.000 1.090 27 L CA 0.981 55.837 54.840 0.025 0.000 0.802 27 L CB -0.528 41.547 42.059 0.026 0.000 0.947 27 L HN 0.300 nan 8.230 nan 0.000 0.453 28 S N 0.420 116.146 115.700 0.043 0.000 2.378 28 S HA -0.321 4.151 4.470 0.002 0.000 0.229 28 S C 1.750 176.369 174.600 0.032 0.000 1.052 28 S CA 1.992 60.218 58.200 0.044 0.000 1.084 28 S CB -0.413 62.807 63.200 0.034 0.000 0.950 28 S HN 0.480 nan 8.310 nan 0.000 0.440 29 E N 1.374 121.588 120.200 0.023 0.000 2.007 29 E HA -0.204 4.148 4.350 0.002 0.000 0.194 29 E C 2.212 178.823 176.600 0.019 0.000 0.999 29 E CA 1.559 57.970 56.400 0.018 0.000 0.811 29 E CB -0.338 29.369 29.700 0.013 0.000 0.762 29 E HN 0.997 nan 8.360 nan 0.000 0.450 30 E N -0.304 119.908 120.200 0.019 0.000 2.501 30 E HA -0.137 4.214 4.350 0.002 0.000 0.203 30 E C 1.125 177.739 176.600 0.023 0.000 1.072 30 E CA 0.948 57.359 56.400 0.019 0.000 0.885 30 E CB -0.050 29.661 29.700 0.018 0.000 0.813 30 E HN 0.370 nan 8.360 nan 0.000 0.556 31 G N 0.213 109.029 108.800 0.027 0.000 2.316 31 G HA2 -0.223 3.739 3.960 0.002 0.000 0.203 31 G HA3 -0.223 3.739 3.960 0.002 0.000 0.203 31 G C 0.089 175.009 174.900 0.033 0.000 0.999 31 G CA -0.065 45.050 45.100 0.025 0.000 0.649 31 G HN 0.198 nan 8.290 nan 0.000 0.489 32 L N 1.555 122.810 121.223 0.054 0.000 2.319 32 L HA 0.434 4.776 4.340 0.002 0.000 0.280 32 L C -0.173 176.752 176.870 0.092 0.000 1.099 32 L CA -0.441 54.448 54.840 0.081 0.000 0.828 32 L CB 0.919 43.069 42.059 0.152 0.000 1.150 32 L HN 0.063 nan 8.230 nan 0.000 0.442 33 N N 3.029 121.762 118.700 0.054 0.000 2.990 33 N HA 0.188 4.930 4.740 0.002 0.000 0.288 33 N C -0.779 174.758 175.510 0.046 0.000 1.624 33 N CA -0.373 52.711 53.050 0.058 0.000 0.961 33 N CB 0.100 38.601 38.487 0.023 0.000 1.259 33 N HN 0.303 nan 8.380 nan 0.000 0.489 34 Y N 1.013 121.314 120.300 0.002 0.000 2.805 34 Y HA -0.136 4.415 4.550 0.002 0.000 0.337 34 Y C 1.202 177.104 175.900 0.004 0.000 1.252 34 Y CA 0.779 58.881 58.100 0.003 0.000 1.515 34 Y CB 0.609 39.071 38.460 0.003 0.000 1.305 34 Y HN 0.096 nan 8.280 nan 0.000 0.600 35 K N 4.770 125.263 120.400 0.155 0.000 2.274 35 K HA 0.362 4.683 4.320 0.002 0.000 0.262 35 K C -0.716 175.958 176.600 0.122 0.000 0.961 35 K CA -0.601 55.747 56.287 0.101 0.000 0.833 35 K CB 0.693 33.221 32.500 0.046 0.000 1.102 35 K HN 0.655 nan 8.250 nan 0.000 0.436 36 M N 3.575 123.229 119.600 0.090 0.000 2.238 36 M HA 0.149 4.630 4.480 0.002 0.000 0.347 36 M C -0.787 175.551 176.300 0.063 0.000 1.173 36 M CA -0.220 55.123 55.300 0.072 0.000 1.147 36 M CB 1.203 33.831 32.600 0.047 0.000 1.547 36 M HN 0.354 nan 8.290 nan 0.000 0.455 37 V N 3.520 123.474 119.914 0.066 0.000 2.760 37 V HA 0.289 4.410 4.120 0.002 0.000 0.309 37 V C -0.247 175.892 176.094 0.075 0.000 1.077 37 V CA -1.055 61.284 62.300 0.064 0.000 0.910 37 V CB 2.218 34.081 31.823 0.068 0.000 1.008 37 V HN 0.796 nan 8.190 nan 0.000 0.424 38 N N 3.052 121.797 118.700 0.074 0.000 2.678 38 N HA 0.149 4.891 4.740 0.002 0.000 0.231 38 N C 0.815 176.414 175.510 0.149 0.000 1.038 38 N CA -0.294 52.813 53.050 0.096 0.000 0.932 38 N CB 0.549 39.081 38.487 0.076 0.000 1.176 38 N HN 0.727 nan 8.380 nan 0.000 0.511 39 F N 3.351 123.313 119.950 0.020 0.000 2.214 39 F HA -0.180 4.348 4.527 0.001 0.000 0.302 39 F C 1.933 177.772 175.800 0.064 0.000 1.063 39 F CA 2.070 60.091 58.000 0.035 0.000 1.319 39 F CB -0.057 38.956 39.000 0.021 0.000 1.046 39 F HN 0.515 nan 8.300 nan 0.000 0.505 40 G N -1.270 107.715 108.800 0.309 0.000 2.414 40 G HA2 -0.215 3.746 3.960 0.002 0.000 0.215 40 G HA3 -0.215 3.746 3.960 0.002 0.000 0.215 40 G C 1.831 176.841 174.900 0.184 0.000 1.188 40 G CA 0.791 46.041 45.100 0.250 0.000 0.783 40 G HN 0.393 nan 8.290 nan 0.000 0.537 41 S N 1.101 116.898 115.700 0.162 0.000 2.383 41 S HA -0.061 4.411 4.470 0.002 0.000 0.229 41 S C 2.703 177.378 174.600 0.126 0.000 1.030 41 S CA 1.210 59.528 58.200 0.196 0.000 1.002 41 S CB -0.411 62.872 63.200 0.137 0.000 0.829 41 S HN 0.634 nan 8.310 nan 0.000 0.467 42 A N 3.162 125.994 122.820 0.020 0.000 1.836 42 A HA -0.181 4.140 4.320 0.002 0.000 0.215 42 A C 2.151 179.693 177.584 -0.070 0.000 1.214 42 A CA 2.035 54.019 52.037 -0.088 0.000 0.636 42 A CB -0.996 17.849 19.000 -0.259 0.000 0.847 42 A HN 0.650 nan 8.150 nan 0.000 0.451 43 M N -1.887 117.649 119.600 -0.106 0.000 2.706 43 M HA 0.005 4.486 4.480 0.002 0.000 0.253 43 M C 1.614 177.986 176.300 0.120 0.000 1.063 43 M CA 1.681 56.968 55.300 -0.022 0.000 1.067 43 M CB -0.618 31.987 32.600 0.009 0.000 1.423 43 M HN 0.422 nan 8.290 nan 0.000 0.530 44 F N 1.924 121.864 119.950 -0.016 0.000 2.317 44 F HA 0.119 4.647 4.527 0.002 0.000 0.290 44 F C 1.430 177.227 175.800 -0.006 0.000 1.075 44 F CA 0.918 58.920 58.000 0.004 0.000 1.380 44 F CB -0.344 38.668 39.000 0.019 0.000 1.093 44 F HN 0.055 nan 8.300 nan 0.000 0.524 45 D N 0.568 120.817 120.400 -0.251 0.000 2.203 45 D HA -0.175 4.467 4.640 0.002 0.000 0.199 45 D C 2.406 178.591 176.300 -0.192 0.000 0.997 45 D CA 1.638 55.467 54.000 -0.285 0.000 0.863 45 D CB -0.304 40.405 40.800 -0.153 0.000 0.928 45 D HN 0.276 nan 8.370 nan 0.000 0.458 46 V N 0.356 120.206 119.914 -0.107 0.000 2.591 46 V HA -0.056 4.065 4.120 0.002 0.000 0.249 46 V C 2.324 178.392 176.094 -0.044 0.000 1.053 46 V CA 1.411 63.672 62.300 -0.065 0.000 1.068 46 V CB -0.384 31.418 31.823 -0.035 0.000 0.689 46 V HN 0.185 nan 8.190 nan 0.000 0.462 47 A N 0.051 122.865 122.820 -0.010 0.000 1.930 47 A HA -0.105 4.217 4.320 0.002 0.000 0.215 47 A C 2.002 179.594 177.584 0.013 0.000 1.176 47 A CA 1.642 53.711 52.037 0.053 0.000 0.632 47 A CB -0.433 18.669 19.000 0.171 0.000 0.819 47 A HN 0.522 nan 8.150 nan 0.000 0.445 48 N N -0.623 118.020 118.700 -0.096 0.000 2.405 48 N HA -0.030 4.711 4.740 0.002 0.000 0.175 48 N C 1.557 177.001 175.510 -0.110 0.000 1.051 48 N CA 0.485 53.473 53.050 -0.103 0.000 0.899 48 N CB -0.125 38.239 38.487 -0.206 0.000 1.000 48 N HN 0.417 nan 8.380 nan 0.000 0.451 49 E N 1.191 121.310 120.200 -0.136 0.000 2.171 49 E HA -0.169 4.183 4.350 0.002 0.000 0.197 49 E C 0.151 176.722 176.600 -0.048 0.000 0.997 49 E CA 1.065 57.412 56.400 -0.089 0.000 0.810 49 E CB 0.167 29.812 29.700 -0.092 0.000 0.738 49 E HN 0.522 nan 8.360 nan 0.000 0.467 50 E N -1.144 119.037 120.200 -0.033 0.000 2.501 50 E HA 0.181 4.533 4.350 0.002 0.000 0.200 50 E C 0.651 177.253 176.600 0.003 0.000 1.016 50 E CA 0.268 56.662 56.400 -0.010 0.000 0.921 50 E CB 0.496 30.196 29.700 0.000 0.000 1.034 50 E HN 0.265 nan 8.360 nan 0.000 0.468 51 G N 2.036 110.837 108.800 0.001 0.000 2.422 51 G HA2 -0.289 3.672 3.960 0.002 0.000 0.301 51 G HA3 -0.289 3.672 3.960 0.002 0.000 0.301 51 G C 0.674 175.597 174.900 0.038 0.000 0.981 51 G CA 0.525 45.637 45.100 0.021 0.000 0.994 51 G HN 0.321 nan 8.290 nan 0.000 0.514 52 L N -1.295 119.958 121.223 0.051 0.000 2.357 52 L HA 0.438 4.779 4.340 0.002 0.000 0.211 52 L C 1.589 178.503 176.870 0.074 0.000 1.075 52 L CA 1.054 55.927 54.840 0.056 0.000 0.830 52 L CB 0.139 42.230 42.059 0.052 0.000 0.996 52 L HN 0.512 nan 8.230 nan 0.000 0.467 53 A N -0.948 121.942 122.820 0.117 0.000 2.457 53 A HA 0.460 4.781 4.320 0.002 0.000 0.283 53 A C 0.875 178.589 177.584 0.217 0.000 1.166 53 A CA -0.437 51.681 52.037 0.136 0.000 0.740 53 A CB 1.048 20.128 19.000 0.134 0.000 1.181 53 A HN 0.066 nan 8.150 nan 0.000 0.446 54 S N 1.429 117.218 115.700 0.149 0.000 2.378 54 S HA -0.180 4.291 4.470 0.002 0.000 0.229 54 S C 0.873 175.608 174.600 0.226 0.000 1.052 54 S CA 2.035 60.335 58.200 0.167 0.000 1.084 54 S CB -0.399 62.853 63.200 0.087 0.000 0.950 54 S HN 0.946 nan 8.310 nan 0.000 0.440 55 D N -0.419 120.005 120.400 0.041 0.000 2.585 55 D HA 0.233 4.875 4.640 0.002 0.000 0.254 55 D C 0.850 176.919 176.300 -0.386 0.000 1.067 55 D CA -0.916 52.947 54.000 -0.229 0.000 1.090 55 D CB 0.809 41.519 40.800 -0.150 0.000 1.408 55 D HN 0.221 nan 8.370 nan 0.000 0.554 56 R N -0.206 119.933 120.500 -0.602 0.000 2.153 56 R HA -0.045 4.296 4.340 0.002 0.000 0.218 56 R C 0.346 176.538 176.300 -0.180 0.000 1.072 56 R CA 0.705 56.529 56.100 -0.461 0.000 0.990 56 R CB -0.480 29.543 30.300 -0.461 0.000 0.889 56 R HN 0.230 nan 8.270 nan 0.000 0.452 57 D N 2.072 122.386 120.400 -0.143 0.000 2.116 57 D HA -0.200 4.441 4.640 0.002 0.000 0.193 57 D C 1.713 177.983 176.300 -0.049 0.000 0.998 57 D CA 1.457 55.411 54.000 -0.075 0.000 0.836 57 D CB -0.309 40.454 40.800 -0.062 0.000 0.951 57 D HN 0.378 nan 8.370 nan 0.000 0.449 58 Q N -0.787 118.986 119.800 -0.044 0.000 2.515 58 Q HA 0.074 4.416 4.340 0.002 0.000 0.212 58 Q C 1.978 177.982 176.000 0.006 0.000 0.970 58 Q CA 0.269 56.065 55.803 -0.012 0.000 0.941 58 Q CB 0.061 28.800 28.738 0.003 0.000 0.998 58 Q HN 0.363 nan 8.270 nan 0.000 0.518 59 M N -0.199 119.403 119.600 0.005 0.000 2.156 59 M HA -0.114 4.368 4.480 0.002 0.000 0.264 59 M C 1.878 178.199 176.300 0.034 0.000 1.067 59 M CA 1.383 56.706 55.300 0.039 0.000 1.131 59 M CB -0.033 32.599 32.600 0.053 0.000 1.368 59 M HN 0.137 nan 8.290 nan 0.000 0.416 60 R N -0.021 120.487 120.500 0.012 0.000 2.313 60 R HA 0.056 4.398 4.340 0.002 0.000 0.199 60 R C 1.280 177.575 176.300 -0.009 0.000 0.958 60 R CA 0.442 56.544 56.100 0.004 0.000 1.047 60 R CB -0.078 30.211 30.300 -0.017 0.000 0.955 60 R HN 0.184 nan 8.270 nan 0.000 0.481 61 K N 1.008 121.406 120.400 -0.003 0.000 2.276 61 K HA 0.160 4.481 4.320 0.002 0.000 0.198 61 K C 0.783 177.389 176.600 0.009 0.000 1.052 61 K CA 0.072 56.356 56.287 -0.004 0.000 0.984 61 K CB 0.039 32.535 32.500 -0.007 0.000 0.836 61 K HN 0.159 nan 8.250 nan 0.000 0.490 62 L N 3.730 124.966 121.223 0.022 0.000 2.558 62 L HA -0.117 4.224 4.340 0.002 0.000 0.301 62 L C 0.414 177.302 176.870 0.030 0.000 1.267 62 L CA 0.165 55.024 54.840 0.031 0.000 0.854 62 L CB -0.102 41.985 42.059 0.046 0.000 1.103 62 L HN 0.271 nan 8.230 nan 0.000 0.522 63 D N 1.834 122.252 120.400 0.030 0.000 2.443 63 D HA -0.040 4.602 4.640 0.002 0.000 0.234 63 D C -1.837 174.488 176.300 0.042 0.000 1.172 63 D CA -1.234 52.784 54.000 0.030 0.000 0.878 63 D CB 0.007 40.824 40.800 0.029 0.000 1.204 63 D HN 0.274 nan 8.370 nan 0.000 0.453 64 P HA -0.187 nan 4.420 nan 0.000 0.216 64 P C 1.077 178.426 177.300 0.081 0.000 1.150 64 P CA 1.499 64.635 63.100 0.060 0.000 0.843 64 P CB 0.198 31.931 31.700 0.055 0.000 0.787 65 E N -0.829 119.412 120.200 0.068 0.000 2.012 65 E HA -0.175 4.176 4.350 0.002 0.000 0.197 65 E C 2.028 178.674 176.600 0.077 0.000 1.007 65 E CA 1.916 58.358 56.400 0.070 0.000 0.816 65 E CB -1.409 28.318 29.700 0.046 0.000 0.762 65 E HN 0.164 nan 8.360 nan 0.000 0.451 66 T N 1.452 116.044 114.554 0.063 0.000 2.531 66 T HA -0.315 4.037 4.350 0.002 0.000 0.261 66 T C 1.881 176.635 174.700 0.090 0.000 1.141 66 T CA 2.062 64.202 62.100 0.067 0.000 1.176 66 T CB -0.575 68.326 68.868 0.056 0.000 0.863 66 T HN 0.263 nan 8.240 nan 0.000 0.424 67 Q N 0.634 120.490 119.800 0.093 0.000 2.156 67 Q HA -0.202 4.139 4.340 0.002 0.000 0.211 67 Q C 2.447 178.538 176.000 0.151 0.000 0.995 67 Q CA 1.566 57.438 55.803 0.115 0.000 0.877 67 Q CB -0.284 28.514 28.738 0.099 0.000 0.920 67 Q HN 0.522 nan 8.270 nan 0.000 0.416 68 K N 0.197 120.694 120.400 0.162 0.000 2.097 68 K HA -0.101 4.220 4.320 0.002 0.000 0.205 68 K C 2.166 178.913 176.600 0.244 0.000 1.050 68 K CA 0.653 57.080 56.287 0.234 0.000 0.938 68 K CB -0.059 32.606 32.500 0.274 0.000 0.718 68 K HN 0.113 nan 8.250 nan 0.000 0.442 69 R N 1.033 121.630 120.500 0.162 0.000 2.056 69 R HA -0.049 4.292 4.340 0.002 0.000 0.227 69 R C 2.205 178.578 176.300 0.121 0.000 1.149 69 R CA 1.052 57.228 56.100 0.127 0.000 0.937 69 R CB -0.145 30.200 30.300 0.075 0.000 0.835 69 R HN 0.040 nan 8.270 nan 0.000 0.430 70 I N 1.556 122.187 120.570 0.102 0.000 2.285 70 I HA -0.383 3.789 4.170 0.002 0.000 0.253 70 I C 2.445 178.622 176.117 0.099 0.000 1.104 70 I CA 1.674 63.026 61.300 0.086 0.000 1.372 70 I CB -1.363 36.693 38.000 0.094 0.000 1.057 70 I HN 0.493 nan 8.210 nan 0.000 0.431 71 Q N 1.272 121.180 119.800 0.180 0.000 2.020 71 Q HA -0.217 4.124 4.340 0.002 0.000 0.198 71 Q C 2.374 178.531 176.000 0.262 0.000 0.974 71 Q CA 1.555 57.527 55.803 0.282 0.000 0.829 71 Q CB 0.039 28.968 28.738 0.319 0.000 0.894 71 Q HN 0.422 nan 8.270 nan 0.000 0.433 72 K N 0.011 120.576 120.400 0.275 0.000 2.044 72 K HA -0.190 4.131 4.320 0.002 0.000 0.210 72 K C 2.157 178.852 176.600 0.159 0.000 1.049 72 K CA 1.940 58.401 56.287 0.291 0.000 0.927 72 K CB -0.080 32.600 32.500 0.301 0.000 0.713 72 K HN 0.258 nan 8.250 nan 0.000 0.443 73 M N -0.067 119.589 119.600 0.094 0.000 2.065 73 M HA -0.170 4.311 4.480 0.002 0.000 0.259 73 M C 2.405 178.688 176.300 -0.028 0.000 1.069 73 M CA 1.823 57.140 55.300 0.029 0.000 1.110 73 M CB -0.449 32.157 32.600 0.010 0.000 1.328 73 M HN 0.259 nan 8.290 nan 0.000 0.405 74 A N 0.625 123.381 122.820 -0.106 0.000 2.019 74 A HA -0.024 4.298 4.320 0.002 0.000 0.219 74 A C 2.327 179.741 177.584 -0.284 0.000 1.164 74 A CA 1.811 53.656 52.037 -0.320 0.000 0.644 74 A CB -1.401 17.189 19.000 -0.683 0.000 0.805 74 A HN 0.589 nan 8.150 nan 0.000 0.449 75 G N 0.744 109.514 108.800 -0.050 0.000 2.414 75 G HA2 -0.253 3.708 3.960 0.002 0.000 0.215 75 G HA3 -0.253 3.708 3.960 0.002 0.000 0.215 75 G C 1.673 176.603 174.900 0.049 0.000 1.188 75 G CA 0.910 46.074 45.100 0.107 0.000 0.783 75 G HN 0.709 nan 8.290 nan 0.000 0.537 76 R N 0.205 120.730 120.500 0.042 0.000 2.193 76 R HA 0.021 4.363 4.340 0.002 0.000 0.229 76 R C 1.808 178.107 176.300 -0.000 0.000 1.110 76 R CA 1.101 57.217 56.100 0.028 0.000 0.988 76 R CB -0.213 30.108 30.300 0.035 0.000 0.871 76 R HN 0.153 nan 8.270 nan 0.000 0.458 77 K N 1.089 121.471 120.400 -0.030 0.000 2.167 77 K HA 0.074 4.396 4.320 0.002 0.000 0.203 77 K C 2.078 178.658 176.600 -0.034 0.000 1.052 77 K CA 0.793 57.054 56.287 -0.042 0.000 0.956 77 K CB -0.151 32.306 32.500 -0.072 0.000 0.735 77 K HN 0.286 nan 8.250 nan 0.000 0.451 78 I N 1.085 121.635 120.570 -0.032 0.000 2.333 78 I HA -0.147 4.025 4.170 0.002 0.000 0.246 78 I C 2.332 178.458 176.117 0.014 0.000 1.106 78 I CA 0.756 62.055 61.300 -0.002 0.000 1.411 78 I CB -0.327 37.689 38.000 0.027 0.000 1.082 78 I HN -0.007 nan 8.210 nan 0.000 0.420 79 A N 0.366 123.198 122.820 0.021 0.000 1.948 79 A HA -0.250 4.071 4.320 0.002 0.000 0.220 79 A C 2.248 179.837 177.584 0.008 0.000 1.177 79 A CA 1.767 53.817 52.037 0.020 0.000 0.636 79 A CB -0.528 18.488 19.000 0.028 0.000 0.815 79 A HN 0.424 nan 8.150 nan 0.000 0.449 80 E N -1.216 118.986 120.200 0.002 0.000 2.107 80 E HA -0.151 4.200 4.350 0.002 0.000 0.191 80 E C 2.030 178.626 176.600 -0.008 0.000 0.982 80 E CA 1.062 57.460 56.400 -0.004 0.000 0.809 80 E CB -0.219 29.476 29.700 -0.007 0.000 0.756 80 E HN 0.715 nan 8.360 nan 0.000 0.459 81 M N 0.511 120.107 119.600 -0.008 0.000 2.144 81 M HA -0.209 4.272 4.480 0.002 0.000 0.260 81 M C 2.223 178.515 176.300 -0.014 0.000 1.067 81 M CA 1.636 56.931 55.300 -0.009 0.000 1.095 81 M CB -0.070 32.528 32.600 -0.003 0.000 1.365 81 M HN 0.084 nan 8.290 nan 0.000 0.406 82 A N 0.285 123.099 122.820 -0.010 0.000 2.019 82 A HA -0.185 4.136 4.320 0.002 0.000 0.219 82 A C 1.972 179.539 177.584 -0.029 0.000 1.164 82 A CA 1.604 53.629 52.037 -0.019 0.000 0.644 82 A CB -0.583 18.413 19.000 -0.007 0.000 0.805 82 A HN 0.532 nan 8.150 nan 0.000 0.449 83 K N -0.238 120.150 120.400 -0.020 0.000 2.097 83 K HA -0.132 4.189 4.320 0.002 0.000 0.206 83 K C 1.445 178.028 176.600 -0.028 0.000 1.049 83 K CA 1.294 57.568 56.287 -0.021 0.000 0.933 83 K CB -0.157 32.335 32.500 -0.014 0.000 0.717 83 K HN 0.456 nan 8.250 nan 0.000 0.442 84 E N 0.706 120.889 120.200 -0.029 0.000 2.230 84 E HA -0.020 4.331 4.350 0.002 0.000 0.192 84 E C 0.840 177.412 176.600 -0.047 0.000 0.987 84 E CA 0.443 56.824 56.400 -0.032 0.000 0.841 84 E CB 0.190 29.875 29.700 -0.025 0.000 0.783 84 E HN 0.312 nan 8.360 nan 0.000 0.481 85 S N -1.032 114.629 115.700 -0.065 0.000 2.611 85 S HA 0.466 4.937 4.470 0.002 0.000 0.270 85 S C -3.159 171.344 174.600 -0.161 0.000 1.131 85 S CA -1.525 56.613 58.200 -0.105 0.000 0.826 85 S CB 1.811 64.963 63.200 -0.080 0.000 1.095 85 S HN -0.267 nan 8.310 nan 0.000 0.461 86 P HA 0.495 nan 4.420 nan 0.000 0.280 86 P C -1.045 176.026 177.300 -0.381 0.000 1.244 86 P CA -0.440 62.353 63.100 -0.512 0.000 0.784 86 P CB 0.802 31.849 31.700 -1.089 0.000 0.913 87 V N 2.449 122.321 119.914 -0.069 0.000 2.667 87 V HA 0.712 4.833 4.120 0.002 0.000 0.308 87 V C 0.195 176.497 176.094 0.345 0.000 1.048 87 V CA -0.832 61.562 62.300 0.158 0.000 0.928 87 V CB 1.752 33.625 31.823 0.084 0.000 1.004 87 V HN 0.575 nan 8.190 nan 0.000 0.444 88 A N 3.768 126.758 122.820 0.283 0.000 2.536 88 A HA 0.689 5.011 4.320 0.002 0.000 0.329 88 A C -0.601 177.038 177.584 0.092 0.000 1.321 88 A CA -0.421 51.705 52.037 0.149 0.000 0.804 88 A CB 0.515 19.539 19.000 0.041 0.000 1.126 88 A HN 0.654 nan 8.150 nan 0.000 0.480 89 V N 2.540 122.506 119.914 0.086 0.000 2.455 89 V HA 0.170 4.292 4.120 0.002 0.000 0.273 89 V C -0.012 176.112 176.094 0.049 0.000 1.045 89 V CA -0.321 62.035 62.300 0.092 0.000 0.976 89 V CB 1.133 33.033 31.823 0.127 0.000 0.993 89 V HN 0.789 nan 8.190 nan 0.000 0.475 90 D N 3.521 123.950 120.400 0.048 0.000 2.329 90 D HA 0.501 5.143 4.640 0.002 0.000 0.232 90 D C -0.034 176.254 176.300 -0.020 0.000 1.088 90 D CA 0.206 54.200 54.000 -0.010 0.000 0.835 90 D CB 1.837 42.631 40.800 -0.009 0.000 1.078 90 D HN 0.680 nan 8.370 nan 0.000 0.495 91 T N 2.312 116.801 114.554 -0.108 0.000 2.584 91 T HA 0.350 4.702 4.350 0.002 0.000 0.273 91 T C -1.391 173.107 174.700 -0.336 0.000 0.978 91 T CA -0.360 61.638 62.100 -0.169 0.000 1.159 91 T CB 0.786 69.529 68.868 -0.207 0.000 1.556 91 T HN 0.380 nan 8.240 nan 0.000 0.472 92 H N 0.273 119.304 119.070 -0.066 0.000 2.768 92 H HA 0.479 5.036 4.556 0.002 0.000 0.371 92 H C 0.677 175.998 175.328 -0.012 0.000 1.151 92 H CA -0.369 55.670 56.048 -0.016 0.000 1.165 92 H CB 2.199 31.983 29.762 0.036 0.000 1.722 92 H HN 0.545 nan 8.280 nan 0.000 0.543 93 S N 1.513 117.310 115.700 0.161 0.000 2.357 93 S HA -0.037 4.434 4.470 0.002 0.000 0.221 93 S C 0.689 175.386 174.600 0.161 0.000 1.031 93 S CA 1.552 59.837 58.200 0.141 0.000 0.982 93 S CB 0.177 63.389 63.200 0.021 0.000 0.853 93 S HN 0.820 nan 8.310 nan 0.000 0.458 94 T N -1.091 113.585 114.554 0.202 0.000 2.900 94 T HA 0.680 5.031 4.350 0.002 0.000 0.303 94 T C -1.111 173.765 174.700 0.293 0.000 1.142 94 T CA -0.813 61.431 62.100 0.240 0.000 1.007 94 T CB 1.717 70.748 68.868 0.273 0.000 1.156 94 T HN -0.091 nan 8.240 nan 0.000 0.490 95 V N 2.742 122.746 119.914 0.150 0.000 2.370 95 V HA 0.401 4.522 4.120 0.002 0.000 0.279 95 V C 0.551 176.591 176.094 -0.089 0.000 1.029 95 V CA -0.926 61.382 62.300 0.013 0.000 0.870 95 V CB 1.429 33.251 31.823 -0.002 0.000 0.984 95 V HN 0.881 nan 8.190 nan 0.000 0.451 96 K N 3.964 124.211 120.400 -0.255 0.000 2.361 96 K HA 0.187 4.509 4.320 0.002 0.000 0.283 96 K C 0.379 176.830 176.600 -0.249 0.000 1.078 96 K CA 0.157 56.205 56.287 -0.398 0.000 1.041 96 K CB 0.246 32.510 32.500 -0.393 0.000 0.932 96 K HN 0.946 nan 8.250 nan 0.000 0.462 97 T N 0.430 114.838 114.554 -0.243 0.000 2.916 97 T HA 0.340 4.691 4.350 0.002 0.000 0.292 97 T C -2.200 172.403 174.700 -0.163 0.000 1.064 97 T CA -2.122 59.885 62.100 -0.154 0.000 1.011 97 T CB 1.810 70.628 68.868 -0.083 0.000 1.152 97 T HN 0.135 nan 8.240 nan 0.000 0.510 98 P HA 0.045 nan 4.420 nan 0.000 0.229 98 P C 0.907 178.153 177.300 -0.090 0.000 1.150 98 P CA 0.660 63.702 63.100 -0.097 0.000 0.765 98 P CB 0.136 31.799 31.700 -0.062 0.000 0.783 99 K N -1.173 119.174 120.400 -0.088 0.000 2.358 99 K HA 0.337 4.658 4.320 0.002 0.000 0.200 99 K C 1.026 177.581 176.600 -0.074 0.000 1.030 99 K CA 0.438 56.690 56.287 -0.059 0.000 1.097 99 K CB 0.765 33.248 32.500 -0.029 0.000 0.862 99 K HN 0.180 nan 8.250 nan 0.000 0.534 100 G N 0.590 109.299 108.800 -0.152 0.000 2.396 100 G HA2 -0.208 3.754 3.960 0.002 0.000 0.254 100 G HA3 -0.208 3.754 3.960 0.002 0.000 0.254 100 G C -1.419 173.301 174.900 -0.301 0.000 1.248 100 G CA -0.986 43.984 45.100 -0.216 0.000 1.033 100 G HN 0.047 nan 8.290 nan 0.000 0.502 101 Y N -0.508 119.768 120.300 -0.041 0.000 2.335 101 Y HA 0.592 5.143 4.550 0.002 0.000 0.331 101 Y C 0.787 176.683 175.900 -0.006 0.000 1.094 101 Y CA -0.193 57.882 58.100 -0.041 0.000 1.253 101 Y CB 1.516 39.973 38.460 -0.004 0.000 1.203 101 Y HN 0.620 nan 8.280 nan 0.000 0.508 102 L N 6.875 128.176 121.223 0.131 0.000 2.313 102 L HA 0.632 4.973 4.340 0.002 0.000 0.283 102 L C -2.736 174.190 176.870 0.094 0.000 1.013 102 L CA -2.346 52.550 54.840 0.093 0.000 0.816 102 L CB 1.357 43.451 42.059 0.059 0.000 1.236 102 L HN 0.328 nan 8.230 nan 0.000 0.419 103 P HA 0.136 nan 4.420 nan 0.000 0.264 103 P C 0.499 177.805 177.300 0.010 0.000 1.193 103 P CA 0.163 63.303 63.100 0.065 0.000 0.763 103 P CB 0.844 32.559 31.700 0.025 0.000 0.810 104 G N 2.869 111.687 108.800 0.029 0.000 2.511 104 G HA2 -0.011 3.951 3.960 0.002 0.000 0.217 104 G HA3 -0.011 3.951 3.960 0.002 0.000 0.217 104 G C 0.283 174.988 174.900 -0.326 0.000 1.133 104 G CA 0.200 45.227 45.100 -0.122 0.000 0.792 104 G HN 0.458 nan 8.290 nan 0.000 0.539 105 L N 1.823 122.854 121.223 -0.321 0.000 2.475 105 L HA 0.288 4.630 4.340 0.002 0.000 0.253 105 L C -2.559 173.992 176.870 -0.531 0.000 1.483 105 L CA -1.639 52.864 54.840 -0.560 0.000 0.869 105 L CB 2.219 43.715 42.059 -0.938 0.000 1.086 105 L HN -0.080 nan 8.230 nan 0.000 0.514 106 P HA 0.096 nan 4.420 nan 0.000 0.274 106 P C 0.895 177.752 177.300 -0.738 0.000 1.237 106 P CA -0.105 62.572 63.100 -0.705 0.000 0.793 106 P CB 1.488 32.451 31.700 -1.228 0.000 0.977 107 A N 2.425 124.996 122.820 -0.416 0.000 1.944 107 A HA -0.222 4.099 4.320 0.002 0.000 0.222 107 A C 1.940 179.494 177.584 -0.051 0.000 1.237 107 A CA 2.822 54.795 52.037 -0.106 0.000 0.668 107 A CB -2.109 16.962 19.000 0.118 0.000 0.830 107 A HN 0.839 nan 8.150 nan 0.000 0.471 108 W N -1.265 120.041 121.300 0.010 0.000 2.518 108 W HA 0.210 4.871 4.660 0.003 0.000 0.273 108 W C 1.394 177.918 176.519 0.009 0.000 1.247 108 W CA 0.740 58.092 57.345 0.012 0.000 1.288 108 W CB -0.842 28.631 29.460 0.022 0.000 1.107 108 W HN 0.021 nan 8.180 nan 0.000 0.586 109 V N 2.010 121.780 119.914 -0.240 0.000 2.591 109 V HA -0.214 3.907 4.120 0.002 0.000 0.249 109 V C 2.274 178.293 176.094 -0.125 0.000 1.053 109 V CA 1.408 63.626 62.300 -0.136 0.000 1.068 109 V CB -0.660 31.013 31.823 -0.248 0.000 0.689 109 V HN 0.258 nan 8.190 nan 0.000 0.462 110 L N -0.578 120.524 121.223 -0.202 0.000 2.217 110 L HA -0.089 4.252 4.340 0.002 0.000 0.211 110 L C 2.562 179.397 176.870 -0.060 0.000 1.107 110 L CA 1.234 55.973 54.840 -0.168 0.000 0.783 110 L CB -0.790 41.149 42.059 -0.200 0.000 0.919 110 L HN 0.289 nan 8.230 nan 0.000 0.442 111 T N -0.678 113.871 114.554 -0.010 0.000 2.708 111 T HA -0.220 4.131 4.350 0.002 0.000 0.266 111 T C 1.808 176.531 174.700 0.039 0.000 1.037 111 T CA 1.634 63.756 62.100 0.038 0.000 1.146 111 T CB -0.019 68.903 68.868 0.091 0.000 0.865 111 T HN 0.199 nan 8.240 nan 0.000 0.435 112 E N 0.247 120.478 120.200 0.051 0.000 2.274 112 E HA 0.077 4.428 4.350 0.002 0.000 0.194 112 E C 1.786 178.408 176.600 0.037 0.000 0.996 112 E CA 0.682 57.115 56.400 0.056 0.000 0.840 112 E CB -0.142 29.610 29.700 0.086 0.000 0.772 112 E HN 0.469 nan 8.360 nan 0.000 0.491 113 L N -0.954 120.280 121.223 0.017 0.000 2.362 113 L HA 0.199 4.541 4.340 0.002 0.000 0.204 113 L C 0.505 177.377 176.870 0.003 0.000 1.060 113 L CA 0.103 54.952 54.840 0.014 0.000 0.827 113 L CB -0.086 41.975 42.059 0.004 0.000 1.027 113 L HN -0.004 nan 8.230 nan 0.000 0.474 114 N N 0.688 119.381 118.700 -0.011 0.000 2.667 114 N HA -0.115 4.626 4.740 0.002 0.000 0.263 114 N C -2.431 173.078 175.510 -0.001 0.000 1.038 114 N CA -0.023 53.023 53.050 -0.007 0.000 0.749 114 N CB -0.648 37.843 38.487 0.005 0.000 0.892 114 N HN 0.129 nan 8.380 nan 0.000 0.546 115 P HA 0.115 nan 4.420 nan 0.000 0.271 115 P C 0.384 177.695 177.300 0.017 0.000 1.233 115 P CA -0.204 62.900 63.100 0.006 0.000 0.789 115 P CB 0.633 32.328 31.700 -0.009 0.000 0.951 116 D N -0.190 120.229 120.400 0.032 0.000 2.338 116 D HA 0.139 4.781 4.640 0.002 0.000 0.224 116 D C 0.643 176.961 176.300 0.029 0.000 0.967 116 D CA 1.108 55.128 54.000 0.033 0.000 0.896 116 D CB 0.342 41.169 40.800 0.046 0.000 1.028 116 D HN 0.300 nan 8.370 nan 0.000 0.493 117 I N 1.049 121.638 120.570 0.030 0.000 2.545 117 I HA 0.255 4.427 4.170 0.002 0.000 0.292 117 I C -0.591 175.536 176.117 0.017 0.000 1.040 117 I CA -0.954 60.357 61.300 0.019 0.000 1.068 117 I CB 3.127 41.133 38.000 0.011 0.000 1.251 117 I HN -0.392 nan 8.210 nan 0.000 0.424 118 V N 6.426 126.351 119.914 0.018 0.000 2.427 118 V HA 0.447 4.569 4.120 0.002 0.000 0.286 118 V C 0.050 176.144 176.094 -0.000 0.000 1.034 118 V CA -0.404 61.911 62.300 0.025 0.000 0.893 118 V CB 1.797 33.661 31.823 0.069 0.000 0.982 118 V HN 0.455 nan 8.190 nan 0.000 0.452 119 I N 5.556 126.119 120.570 -0.011 0.000 2.362 119 I HA 0.408 4.579 4.170 0.002 0.000 0.289 119 I C -0.589 175.507 176.117 -0.035 0.000 0.994 119 I CA -0.716 60.567 61.300 -0.029 0.000 1.158 119 I CB 1.893 39.870 38.000 -0.038 0.000 1.315 119 I HN 0.247 nan 8.210 nan 0.000 0.451 120 V N 7.301 127.188 119.914 -0.044 0.000 2.370 120 V HA 0.300 4.421 4.120 0.002 0.000 0.279 120 V C 0.106 176.169 176.094 -0.052 0.000 1.029 120 V CA -0.656 61.611 62.300 -0.056 0.000 0.870 120 V CB 1.721 33.501 31.823 -0.073 0.000 0.984 120 V HN 0.406 nan 8.190 nan 0.000 0.451 121 V N 5.708 125.592 119.914 -0.050 0.000 2.328 121 V HA 0.473 4.594 4.120 0.002 0.000 0.278 121 V C 0.111 176.181 176.094 -0.040 0.000 1.021 121 V CA -0.407 61.868 62.300 -0.042 0.000 0.838 121 V CB 1.003 32.803 31.823 -0.039 0.000 0.999 121 V HN 0.951 nan 8.190 nan 0.000 0.447 122 E N 2.406 122.584 120.200 -0.037 0.000 2.355 122 E HA 0.854 5.205 4.350 0.002 0.000 0.261 122 E C -0.584 176.003 176.600 -0.021 0.000 0.943 122 E CA -0.733 55.647 56.400 -0.034 0.000 0.806 122 E CB 2.764 32.441 29.700 -0.039 0.000 1.286 122 E HN 0.579 nan 8.360 nan 0.000 0.424 123 T N -0.186 114.359 114.554 -0.015 0.000 2.672 123 T HA 0.052 4.404 4.350 0.002 0.000 0.302 123 T C -1.831 172.868 174.700 -0.002 0.000 1.863 123 T CA -0.823 61.272 62.100 -0.008 0.000 0.979 123 T CB 0.596 69.460 68.868 -0.006 0.000 1.905 123 T HN 0.380 nan 8.240 nan 0.000 0.507 124 D N 0.949 121.350 120.400 0.001 0.000 2.548 124 D HA 0.269 4.911 4.640 0.002 0.000 0.231 124 D C 1.596 177.902 176.300 0.010 0.000 1.142 124 D CA 1.351 55.354 54.000 0.006 0.000 0.866 124 D CB 0.404 41.207 40.800 0.005 0.000 1.190 124 D HN 0.725 nan 8.370 nan 0.000 0.469 125 G N 1.936 110.745 108.800 0.015 0.000 2.442 125 G HA2 -0.280 3.682 3.960 0.002 0.000 0.219 125 G HA3 -0.280 3.682 3.960 0.002 0.000 0.219 125 G C 1.045 175.956 174.900 0.018 0.000 1.141 125 G CA 0.607 45.719 45.100 0.020 0.000 0.763 125 G HN 0.480 nan 8.290 nan 0.000 0.554 126 D N 0.910 121.318 120.400 0.013 0.000 2.084 126 D HA -0.090 4.552 4.640 0.002 0.000 0.194 126 D C 2.361 178.667 176.300 0.010 0.000 0.990 126 D CA 1.248 55.255 54.000 0.011 0.000 0.826 126 D CB -0.316 40.489 40.800 0.008 0.000 0.971 126 D HN 0.447 nan 8.370 nan 0.000 0.453 127 E N 0.743 120.948 120.200 0.008 0.000 2.070 127 E HA -0.177 4.174 4.350 0.002 0.000 0.197 127 E C 2.391 178.998 176.600 0.011 0.000 1.004 127 E CA 0.763 57.167 56.400 0.008 0.000 0.805 127 E CB -0.214 29.488 29.700 0.005 0.000 0.744 127 E HN 0.309 nan 8.360 nan 0.000 0.451 128 I N 0.466 121.044 120.570 0.013 0.000 2.264 128 I HA -0.251 3.920 4.170 0.002 0.000 0.248 128 I C 2.298 178.427 176.117 0.021 0.000 1.111 128 I CA 0.669 61.981 61.300 0.019 0.000 1.382 128 I CB -0.081 37.933 38.000 0.024 0.000 1.060 128 I HN 0.110 nan 8.210 nan 0.000 0.418 129 L N -0.475 120.760 121.223 0.020 0.000 2.418 129 L HA 0.023 4.364 4.340 0.002 0.000 0.218 129 L C 1.961 178.840 176.870 0.015 0.000 1.125 129 L CA 1.317 56.169 54.840 0.020 0.000 0.835 129 L CB -0.169 41.901 42.059 0.019 0.000 0.953 129 L HN 0.188 nan 8.230 nan 0.000 0.454 130 M N -2.047 117.561 119.600 0.013 0.000 2.428 130 M HA 0.098 4.579 4.480 0.002 0.000 0.239 130 M C 1.703 178.009 176.300 0.010 0.000 1.121 130 M CA 0.546 55.852 55.300 0.010 0.000 1.019 130 M CB 0.097 32.702 32.600 0.008 0.000 1.485 130 M HN 0.041 nan 8.290 nan 0.000 0.484 131 R N -1.058 119.449 120.500 0.013 0.000 2.195 131 R HA 0.192 4.533 4.340 0.002 0.000 0.197 131 R C 1.808 178.116 176.300 0.014 0.000 0.990 131 R CA 0.376 56.483 56.100 0.012 0.000 1.048 131 R CB 0.171 30.479 30.300 0.013 0.000 0.997 131 R HN 0.258 nan 8.270 nan 0.000 0.502 132 R N 0.598 121.109 120.500 0.017 0.000 2.211 132 R HA -0.122 4.220 4.340 0.002 0.000 0.240 132 R C 1.768 178.075 176.300 0.013 0.000 1.144 132 R CA 1.117 57.228 56.100 0.018 0.000 0.992 132 R CB -0.289 30.024 30.300 0.021 0.000 0.869 132 R HN 0.178 nan 8.270 nan 0.000 0.462 133 L N -0.448 120.782 121.223 0.011 0.000 2.102 133 L HA -0.071 4.270 4.340 0.002 0.000 0.202 133 L C 2.329 179.204 176.870 0.007 0.000 1.076 133 L CA 1.068 55.913 54.840 0.008 0.000 0.761 133 L CB -0.342 41.721 42.059 0.007 0.000 0.921 133 L HN 0.085 nan 8.230 nan 0.000 0.444 134 S N -0.988 114.717 115.700 0.008 0.000 2.349 134 S HA -0.187 4.284 4.470 0.002 0.000 0.216 134 S C 0.992 175.597 174.600 0.007 0.000 1.033 134 S CA 0.972 59.176 58.200 0.007 0.000 1.021 134 S CB -0.429 62.775 63.200 0.006 0.000 0.968 134 S HN 0.375 nan 8.310 nan 0.000 0.426 135 D N 2.238 122.643 120.400 0.009 0.000 2.402 135 D HA 0.094 4.736 4.640 0.002 0.000 0.235 135 D C -0.499 175.807 176.300 0.009 0.000 1.226 135 D CA 0.119 54.124 54.000 0.009 0.000 0.918 135 D CB 0.147 40.953 40.800 0.010 0.000 1.043 135 D HN 0.276 nan 8.370 nan 0.000 0.506 136 E N 1.915 122.120 120.200 0.008 0.000 2.663 136 E HA 0.016 4.368 4.350 0.002 0.000 0.240 136 E C 1.312 177.916 176.600 0.006 0.000 1.227 136 E CA -0.093 56.311 56.400 0.007 0.000 1.528 136 E CB 0.458 30.161 29.700 0.005 0.000 1.472 136 E HN 0.475 nan 8.360 nan 0.000 0.433 137 S N 0.147 115.851 115.700 0.007 0.000 2.423 137 S HA -0.050 4.421 4.470 0.002 0.000 0.231 137 S C 1.066 175.668 174.600 0.004 0.000 1.014 137 S CA 0.460 58.665 58.200 0.007 0.000 0.965 137 S CB 0.141 63.347 63.200 0.010 0.000 0.785 137 S HN 0.185 nan 8.310 nan 0.000 0.495 138 R N 1.669 122.172 120.500 0.005 0.000 2.720 138 R HA 0.497 4.838 4.340 0.002 0.000 0.272 138 R C 0.053 176.354 176.300 0.001 0.000 0.991 138 R CA -0.969 55.133 56.100 0.002 0.000 1.010 138 R CB 0.961 31.267 30.300 0.009 0.000 1.141 138 R HN 0.454 nan 8.270 nan 0.000 0.494 139 K N 1.256 121.654 120.400 -0.004 0.000 2.284 139 K HA 0.095 4.417 4.320 0.002 0.000 0.243 139 K C -0.389 176.212 176.600 0.001 0.000 1.075 139 K CA -0.277 56.008 56.287 -0.003 0.000 0.868 139 K CB 0.440 32.935 32.500 -0.008 0.000 1.157 139 K HN 0.686 nan 8.250 nan 0.000 0.512 140 R N 0.034 120.534 120.500 0.000 0.000 2.502 140 R HA 0.175 4.517 4.340 0.002 0.000 0.300 140 R C -0.527 175.773 176.300 0.000 0.000 0.984 140 R CA -0.807 55.295 56.100 0.004 0.000 0.882 140 R CB 1.523 31.826 30.300 0.006 0.000 1.180 140 R HN 0.705 nan 8.270 nan 0.000 0.444 141 D N 2.017 122.417 120.400 0.001 0.000 2.123 141 D HA -0.141 4.500 4.640 0.002 0.000 0.196 141 D C 0.393 176.691 176.300 -0.002 0.000 0.992 141 D CA 0.986 54.983 54.000 -0.005 0.000 0.833 141 D CB 0.147 40.944 40.800 -0.006 0.000 0.954 141 D HN 0.488 nan 8.370 nan 0.000 0.455 142 L N 0.737 121.963 121.223 0.005 0.000 3.291 142 L HA -0.233 4.108 4.340 0.002 0.000 0.659 142 L C 0.031 176.904 176.870 0.004 0.000 1.042 142 L CA 0.620 55.464 54.840 0.006 0.000 1.256 142 L CB -0.893 41.168 42.059 0.002 0.000 1.596 142 L HN 0.368 nan 8.230 nan 0.000 0.819 143 E N 0.524 120.730 120.200 0.011 0.000 2.396 143 E HA 0.832 5.184 4.350 0.002 0.000 0.251 143 E C -0.014 176.594 176.600 0.014 0.000 0.949 143 E CA -0.407 55.999 56.400 0.009 0.000 0.834 143 E CB 1.057 30.765 29.700 0.013 0.000 1.309 143 E HN 0.452 nan 8.360 nan 0.000 0.405 144 T N -2.068 112.495 114.554 0.014 0.000 2.913 144 T HA 0.157 4.508 4.350 0.002 0.000 0.287 144 T C 0.869 175.584 174.700 0.026 0.000 1.008 144 T CA -0.398 61.711 62.100 0.016 0.000 1.067 144 T CB 1.143 70.017 68.868 0.010 0.000 0.996 144 T HN 0.412 nan 8.240 nan 0.000 0.513 145 T N 1.524 116.092 114.554 0.023 0.000 3.007 145 T HA 0.037 4.388 4.350 0.002 0.000 0.270 145 T C 2.188 176.908 174.700 0.032 0.000 1.107 145 T CA 1.003 63.120 62.100 0.028 0.000 1.118 145 T CB -0.508 68.372 68.868 0.020 0.000 0.889 145 T HN 0.820 nan 8.240 nan 0.000 0.506 146 A N 1.487 124.322 122.820 0.025 0.000 2.016 146 A HA 0.024 4.346 4.320 0.002 0.000 0.217 146 A C 2.480 180.089 177.584 0.041 0.000 1.162 146 A CA 1.492 53.542 52.037 0.021 0.000 0.662 146 A CB -0.420 18.584 19.000 0.007 0.000 0.812 146 A HN 0.557 nan 8.150 nan 0.000 0.450 147 S N -0.848 114.885 115.700 0.055 0.000 2.486 147 S HA 0.128 4.599 4.470 0.002 0.000 0.220 147 S C 1.745 176.431 174.600 0.144 0.000 1.011 147 S CA 0.628 58.880 58.200 0.087 0.000 0.921 147 S CB -0.467 62.764 63.200 0.052 0.000 0.785 147 S HN 0.410 nan 8.310 nan 0.000 0.517 148 I N 1.716 122.355 120.570 0.116 0.000 2.333 148 I HA -0.046 4.125 4.170 0.002 0.000 0.246 148 I C 2.683 178.879 176.117 0.132 0.000 1.106 148 I CA 1.013 62.398 61.300 0.143 0.000 1.411 148 I CB -0.206 37.847 38.000 0.090 0.000 1.082 148 I HN 0.232 nan 8.210 nan 0.000 0.420 149 E N 0.739 120.993 120.200 0.090 0.000 2.051 149 E HA -0.292 4.059 4.350 0.002 0.000 0.192 149 E C 1.930 178.595 176.600 0.108 0.000 0.991 149 E CA 1.270 57.718 56.400 0.079 0.000 0.799 149 E CB -0.383 29.349 29.700 0.052 0.000 0.748 149 E HN 0.535 nan 8.360 nan 0.000 0.449 150 E N 0.277 120.536 120.200 0.099 0.000 2.118 150 E HA -0.249 4.102 4.350 0.002 0.000 0.195 150 E C 2.146 178.824 176.600 0.130 0.000 0.992 150 E CA 1.233 57.679 56.400 0.078 0.000 0.804 150 E CB -0.159 29.593 29.700 0.088 0.000 0.741 150 E HN 0.473 nan 8.360 nan 0.000 0.458 151 H N -0.184 118.925 119.070 0.066 0.000 2.333 151 H HA -0.027 4.531 4.556 0.002 0.000 0.302 151 H C 1.874 177.168 175.328 -0.056 0.000 1.075 151 H CA 1.182 57.236 56.048 0.011 0.000 1.348 151 H CB 0.214 30.114 29.762 0.230 0.000 1.393 151 H HN 0.234 nan 8.280 nan 0.000 0.509 152 Q N -0.405 119.387 119.800 -0.012 0.000 2.500 152 Q HA -0.128 4.213 4.340 0.002 0.000 0.213 152 Q C 1.569 177.555 176.000 -0.024 0.000 0.974 152 Q CA 0.722 56.469 55.803 -0.094 0.000 0.918 152 Q CB 0.052 28.758 28.738 -0.052 0.000 0.980 152 Q HN 0.470 nan 8.270 nan 0.000 0.505 153 F N 0.428 120.304 119.950 -0.124 0.000 2.179 153 F HA -0.087 4.442 4.527 0.002 0.000 0.292 153 F C 1.909 177.603 175.800 -0.176 0.000 1.089 153 F CA 0.713 58.638 58.000 -0.125 0.000 1.295 153 F CB 0.143 39.086 39.000 -0.095 0.000 1.041 153 F HN -0.004 nan 8.300 nan 0.000 0.487 154 M N 0.667 120.273 119.600 0.009 0.000 2.267 154 M HA -0.195 4.286 4.480 0.002 0.000 0.263 154 M C 1.559 177.736 176.300 -0.205 0.000 1.063 154 M CA 1.190 56.381 55.300 -0.182 0.000 1.090 154 M CB -1.637 30.610 32.600 -0.587 0.000 1.392 154 M HN 0.156 nan 8.290 nan 0.000 0.422 155 N N -0.160 118.426 118.700 -0.190 0.000 2.244 155 N HA -0.063 4.678 4.740 0.002 0.000 0.183 155 N C 1.769 177.138 175.510 -0.236 0.000 1.016 155 N CA 0.939 53.873 53.050 -0.192 0.000 0.866 155 N CB -0.212 38.154 38.487 -0.201 0.000 0.980 155 N HN 0.364 nan 8.380 nan 0.000 0.430 156 R N 0.025 120.366 120.500 -0.265 0.000 2.093 156 R HA 0.162 4.503 4.340 0.002 0.000 0.224 156 R C 1.860 177.970 176.300 -0.317 0.000 1.101 156 R CA 0.991 56.918 56.100 -0.287 0.000 0.979 156 R CB -0.084 30.017 30.300 -0.331 0.000 0.877 156 R HN 0.169 nan 8.270 nan 0.000 0.441 157 A N 0.551 123.165 122.820 -0.343 0.000 2.016 157 A HA 0.034 4.356 4.320 0.002 0.000 0.217 157 A C 2.167 179.573 177.584 -0.295 0.000 1.162 157 A CA 1.290 53.151 52.037 -0.294 0.000 0.662 157 A CB -0.243 18.608 19.000 -0.248 0.000 0.812 157 A HN 0.373 nan 8.150 nan 0.000 0.450 158 A N -0.007 122.598 122.820 -0.359 0.000 1.872 158 A HA 0.272 4.593 4.320 0.002 0.000 0.214 158 A C 2.430 179.410 177.584 -1.007 0.000 1.187 158 A CA 1.693 53.398 52.037 -0.553 0.000 0.614 158 A CB -0.931 17.784 19.000 -0.475 0.000 0.826 158 A HN 0.974 nan 8.150 nan 0.000 0.442 159 A N -1.527 120.824 122.820 -0.782 0.000 2.066 159 A HA 0.054 4.375 4.320 0.002 0.000 0.218 159 A C 2.047 179.425 177.584 -0.343 0.000 1.157 159 A CA 1.854 53.493 52.037 -0.663 0.000 0.670 159 A CB -0.381 18.461 19.000 -0.262 0.000 0.804 159 A HN 0.510 nan 8.150 nan 0.000 0.453 160 M N -0.794 118.626 119.600 -0.299 0.000 2.388 160 M HA 0.106 4.587 4.480 0.002 0.000 0.265 160 M C 1.920 178.136 176.300 -0.140 0.000 1.088 160 M CA 1.368 56.564 55.300 -0.175 0.000 1.134 160 M CB -0.362 32.141 32.600 -0.162 0.000 1.384 160 M HN 0.207 nan 8.290 nan 0.000 0.447 161 S N -0.456 115.122 115.700 -0.203 0.000 2.399 161 S HA -0.112 4.360 4.470 0.002 0.000 0.231 161 S C 1.531 176.149 174.600 0.030 0.000 1.022 161 S CA 1.064 59.199 58.200 -0.109 0.000 0.983 161 S CB -0.420 62.698 63.200 -0.137 0.000 0.803 161 S HN 0.529 nan 8.310 nan 0.000 0.480 162 Y N 1.498 121.763 120.300 -0.058 0.000 2.200 162 Y HA 0.061 4.613 4.550 0.002 0.000 0.290 162 Y C 2.725 178.600 175.900 -0.042 0.000 1.137 162 Y CA 0.157 58.223 58.100 -0.056 0.000 1.163 162 Y CB -1.520 36.900 38.460 -0.066 0.000 0.988 162 Y HN 0.285 nan 8.280 nan 0.000 0.518 163 G N -0.165 108.698 108.800 0.104 0.000 2.440 163 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 163 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 163 G C 1.877 176.796 174.900 0.032 0.000 1.154 163 G CA 1.517 46.644 45.100 0.045 0.000 0.767 163 G HN 0.296 nan 8.290 nan 0.000 0.552 164 V N 0.683 120.610 119.914 0.022 0.000 2.343 164 V HA -0.098 4.023 4.120 0.002 0.000 0.247 164 V C 2.881 178.993 176.094 0.028 0.000 1.051 164 V CA 1.429 63.738 62.300 0.015 0.000 1.036 164 V CB -0.363 31.462 31.823 0.005 0.000 0.654 164 V HN 0.328 nan 8.190 nan 0.000 0.451 165 L N 0.369 121.621 121.223 0.049 0.000 2.023 165 L HA -0.092 4.249 4.340 0.002 0.000 0.205 165 L C 2.546 179.437 176.870 0.035 0.000 1.073 165 L CA 2.050 56.918 54.840 0.048 0.000 0.745 165 L CB -0.793 41.305 42.059 0.066 0.000 0.900 165 L HN 0.538 nan 8.230 nan 0.000 0.435 166 T N -3.436 111.139 114.554 0.035 0.000 3.107 166 T HA 0.196 4.547 4.350 0.002 0.000 0.249 166 T C 1.405 176.117 174.700 0.020 0.000 1.096 166 T CA 0.374 62.486 62.100 0.021 0.000 1.012 166 T CB 0.304 69.177 68.868 0.009 0.000 0.977 166 T HN 0.501 nan 8.240 nan 0.000 0.527 167 G N 1.316 110.129 108.800 0.022 0.000 2.180 167 G HA2 -0.142 3.820 3.960 0.002 0.000 0.263 167 G HA3 -0.142 3.820 3.960 0.002 0.000 0.263 167 G C 0.371 175.281 174.900 0.016 0.000 0.989 167 G CA 0.083 45.193 45.100 0.016 0.000 0.692 167 G HN 1.238 nan 8.290 nan 0.000 0.526 168 A N 0.155 122.989 122.820 0.022 0.000 2.386 168 A HA 0.692 5.014 4.320 0.002 0.000 0.248 168 A C 1.032 178.626 177.584 0.017 0.000 1.082 168 A CA 0.993 53.043 52.037 0.022 0.000 0.789 168 A CB 0.263 19.280 19.000 0.029 0.000 1.025 168 A HN 1.778 nan 8.150 nan 0.000 0.490 169 T N -0.628 113.933 114.554 0.011 0.000 2.897 169 T HA 0.495 4.846 4.350 0.002 0.000 0.294 169 T C -0.297 174.403 174.700 -0.001 0.000 1.004 169 T CA -0.584 61.517 62.100 0.002 0.000 1.106 169 T CB 0.773 69.641 68.868 -0.000 0.000 0.949 169 T HN 0.508 nan 8.240 nan 0.000 0.520 170 V N 3.497 123.403 119.914 -0.013 0.000 2.347 170 V HA 0.534 4.655 4.120 0.002 0.000 0.280 170 V C 0.162 176.237 176.094 -0.032 0.000 1.021 170 V CA -0.793 61.493 62.300 -0.023 0.000 0.847 170 V CB 1.156 32.956 31.823 -0.040 0.000 0.990 170 V HN 1.009 nan 8.190 nan 0.000 0.444 171 K N 5.058 125.440 120.400 -0.031 0.000 2.203 171 K HA 0.708 5.029 4.320 0.002 0.000 0.251 171 K C -1.099 175.475 176.600 -0.043 0.000 0.944 171 K CA -0.454 55.812 56.287 -0.035 0.000 0.829 171 K CB 1.525 34.007 32.500 -0.030 0.000 1.125 171 K HN 0.595 nan 8.250 nan 0.000 0.430 172 I N 4.253 124.797 120.570 -0.043 0.000 2.411 172 I HA 0.288 4.459 4.170 0.002 0.000 0.284 172 I C -1.027 175.067 176.117 -0.039 0.000 1.012 172 I CA -1.217 60.055 61.300 -0.047 0.000 1.119 172 I CB 1.818 39.786 38.000 -0.053 0.000 1.261 172 I HN 0.239 nan 8.210 nan 0.000 0.448 173 V N 6.475 126.366 119.914 -0.039 0.000 2.398 173 V HA 0.343 4.464 4.120 0.002 0.000 0.286 173 V C 0.146 176.222 176.094 -0.031 0.000 1.026 173 V CA -0.924 61.355 62.300 -0.034 0.000 0.868 173 V CB 1.778 33.580 31.823 -0.035 0.000 0.982 173 V HN 0.521 nan 8.190 nan 0.000 0.443 174 K N 3.569 123.954 120.400 -0.026 0.000 2.285 174 K HA 0.263 4.585 4.320 0.002 0.000 0.286 174 K C -0.156 176.432 176.600 -0.019 0.000 1.072 174 K CA -0.197 56.077 56.287 -0.022 0.000 0.913 174 K CB 0.666 33.155 32.500 -0.019 0.000 1.067 174 K HN 0.573 nan 8.250 nan 0.000 0.479 175 N N 3.584 122.273 118.700 -0.018 0.000 3.105 175 N HA 0.042 4.783 4.740 0.002 0.000 0.256 175 N C -0.742 174.762 175.510 -0.010 0.000 1.174 175 N CA -0.176 52.865 53.050 -0.015 0.000 1.030 175 N CB 0.245 38.723 38.487 -0.016 0.000 1.305 175 N HN 0.262 nan 8.380 nan 0.000 0.509 176 K N 1.254 121.648 120.400 -0.010 0.000 2.355 176 K HA 0.119 4.441 4.320 0.002 0.000 0.270 176 K C -0.098 176.499 176.600 -0.005 0.000 1.003 176 K CA -0.487 55.796 56.287 -0.007 0.000 0.957 176 K CB 0.405 32.901 32.500 -0.007 0.000 0.939 176 K HN 0.421 nan 8.250 nan 0.000 0.482 177 N N 1.183 119.881 118.700 -0.003 0.000 2.294 177 N HA -0.057 4.684 4.740 0.002 0.000 0.263 177 N C 1.077 176.586 175.510 -0.002 0.000 1.281 177 N CA 1.411 54.460 53.050 -0.002 0.000 0.846 177 N CB 0.351 38.838 38.487 0.000 0.000 1.061 177 N HN 0.851 nan 8.380 nan 0.000 0.478 178 G N 1.510 110.308 108.800 -0.002 0.000 2.212 178 G HA2 -0.263 3.699 3.960 0.002 0.000 0.266 178 G HA3 -0.263 3.699 3.960 0.002 0.000 0.266 178 G C 0.320 175.217 174.900 -0.004 0.000 0.978 178 G CA 0.234 45.332 45.100 -0.003 0.000 0.632 178 G HN 0.522 nan 8.290 nan 0.000 0.537 179 L N 1.408 122.627 121.223 -0.006 0.000 3.209 179 L HA 0.254 4.595 4.340 0.002 0.000 0.279 179 L C 2.066 178.930 176.870 -0.010 0.000 1.301 179 L CA -0.337 54.499 54.840 -0.007 0.000 1.004 179 L CB 0.684 42.739 42.059 -0.008 0.000 1.402 179 L HN 0.088 nan 8.230 nan 0.000 0.577 180 V N -1.691 118.217 119.914 -0.009 0.000 2.343 180 V HA -0.244 3.878 4.120 0.002 0.000 0.247 180 V C 1.726 177.812 176.094 -0.013 0.000 1.051 180 V CA 1.898 64.191 62.300 -0.011 0.000 1.036 180 V CB -0.451 31.366 31.823 -0.009 0.000 0.654 180 V HN 0.454 nan 8.190 nan 0.000 0.451 181 D N 0.744 121.137 120.400 -0.012 0.000 2.182 181 D HA -0.142 4.500 4.640 0.002 0.000 0.201 181 D C 2.025 178.316 176.300 -0.014 0.000 0.986 181 D CA 1.354 55.347 54.000 -0.012 0.000 0.847 181 D CB -0.365 40.429 40.800 -0.010 0.000 0.942 181 D HN 0.456 nan 8.370 nan 0.000 0.467 182 N N 0.070 118.762 118.700 -0.014 0.000 2.171 182 N HA 0.007 4.748 4.740 0.002 0.000 0.184 182 N C 1.634 177.133 175.510 -0.019 0.000 1.021 182 N CA 1.234 54.275 53.050 -0.015 0.000 0.854 182 N CB -0.451 38.028 38.487 -0.013 0.000 0.994 182 N HN 0.141 nan 8.380 nan 0.000 0.426 183 A N 0.576 123.384 122.820 -0.020 0.000 1.902 183 A HA -0.069 4.252 4.320 0.002 0.000 0.217 183 A C 2.395 179.962 177.584 -0.029 0.000 1.181 183 A CA 1.260 53.283 52.037 -0.025 0.000 0.623 183 A CB -0.897 18.088 19.000 -0.024 0.000 0.818 183 A HN 0.087 nan 8.150 nan 0.000 0.443 184 V N -0.077 119.821 119.914 -0.027 0.000 2.255 184 V HA -0.311 3.810 4.120 0.002 0.000 0.247 184 V C 2.495 178.569 176.094 -0.033 0.000 1.051 184 V CA 2.477 64.759 62.300 -0.031 0.000 1.018 184 V CB -0.777 31.032 31.823 -0.025 0.000 0.641 184 V HN 0.752 nan 8.190 nan 0.000 0.445 185 E N 0.012 120.196 120.200 -0.027 0.000 2.026 185 E HA -0.357 3.995 4.350 0.002 0.000 0.206 185 E C 2.238 178.820 176.600 -0.030 0.000 1.028 185 E CA 2.114 58.499 56.400 -0.025 0.000 0.845 185 E CB -0.249 29.439 29.700 -0.019 0.000 0.772 185 E HN 0.677 nan 8.360 nan 0.000 0.462 186 E N -0.101 120.083 120.200 -0.028 0.000 2.136 186 E HA -0.267 4.084 4.350 0.002 0.000 0.202 186 E C 2.018 178.596 176.600 -0.038 0.000 1.019 186 E CA 1.558 57.940 56.400 -0.030 0.000 0.819 186 E CB -0.265 29.418 29.700 -0.028 0.000 0.739 186 E HN 0.262 nan 8.360 nan 0.000 0.458 187 L N 0.329 121.524 121.223 -0.046 0.000 1.976 187 L HA -0.126 4.216 4.340 0.002 0.000 0.209 187 L C 2.272 179.097 176.870 -0.074 0.000 1.071 187 L CA 2.131 56.933 54.840 -0.063 0.000 0.746 187 L CB -0.860 41.156 42.059 -0.071 0.000 0.890 187 L HN 0.327 nan 8.230 nan 0.000 0.432 188 M N -0.419 119.140 119.600 -0.068 0.000 2.149 188 M HA -0.224 4.258 4.480 0.002 0.000 0.261 188 M C 2.341 178.609 176.300 -0.054 0.000 1.064 188 M CA 2.022 57.279 55.300 -0.072 0.000 1.102 188 M CB -0.485 32.084 32.600 -0.051 0.000 1.369 188 M HN 0.615 nan 8.290 nan 0.000 0.408 189 S N -0.745 114.932 115.700 -0.038 0.000 2.402 189 S HA -0.137 4.334 4.470 0.002 0.000 0.233 189 S C 1.717 176.304 174.600 -0.023 0.000 1.030 189 S CA 1.565 59.750 58.200 -0.025 0.000 1.003 189 S CB -0.686 62.501 63.200 -0.022 0.000 0.813 189 S HN 0.403 nan 8.310 nan 0.000 0.477 190 V N 0.447 120.339 119.914 -0.037 0.000 3.590 190 V HA 0.387 4.509 4.120 0.002 0.000 0.265 190 V C 1.511 177.584 176.094 -0.035 0.000 1.239 190 V CA 0.363 62.645 62.300 -0.030 0.000 1.117 190 V CB -0.171 31.631 31.823 -0.035 0.000 0.818 190 V HN 0.577 nan 8.190 nan 0.000 0.451 191 L N -0.012 121.168 121.223 -0.072 0.000 2.592 191 L HA 0.279 4.620 4.340 0.002 0.000 0.227 191 L C 1.097 177.977 176.870 0.017 0.000 1.127 191 L CA 0.258 55.031 54.840 -0.112 0.000 0.884 191 L CB -0.166 41.708 42.059 -0.308 0.000 1.065 191 L HN 0.235 nan 8.230 nan 0.000 0.457 192 R N 0.000 120.513 120.500 0.021 0.000 2.786 192 R HA 0.000 4.341 4.340 0.002 0.000 0.208 192 R CA 0.000 56.128 56.100 0.047 0.000 0.921 192 R CB 0.000 30.315 30.300 0.026 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535