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 3a6j_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVXXX DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYQ NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.617 176.600 0.028 0.000 0.988 3 K CA 0.000 56.296 56.287 0.016 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 S N 0.640 116.373 115.700 0.055 0.000 2.572 4 S HA 0.144 4.613 4.470 -0.002 0.000 0.279 4 S C 0.880 175.506 174.600 0.044 0.000 1.341 4 S CA -0.041 58.218 58.200 0.099 0.000 1.043 4 S CB 0.771 64.071 63.200 0.166 0.000 0.887 4 S HN 0.511 nan 8.310 nan 0.000 0.516 5 V N 2.445 122.337 119.914 -0.036 0.000 3.647 5 V HA 0.471 4.590 4.120 -0.002 0.000 0.279 5 V C -0.109 175.820 176.094 -0.275 0.000 1.314 5 V CA -0.120 62.067 62.300 -0.188 0.000 1.125 5 V CB -1.112 30.526 31.823 -0.309 0.000 0.907 5 V HN 0.635 nan 8.190 nan 0.000 0.434 6 F N -0.009 119.959 119.950 0.031 0.000 2.411 6 F HA 0.509 5.035 4.527 -0.002 0.000 0.355 6 F C 1.478 177.309 175.800 0.051 0.000 1.117 6 F CA -0.220 57.802 58.000 0.037 0.000 1.139 6 F CB 1.747 40.761 39.000 0.025 0.000 1.120 6 F HN -0.203 nan 8.300 nan 0.000 0.493 7 V N 3.400 123.444 119.914 0.218 0.000 2.324 7 V HA -0.290 3.829 4.120 -0.002 0.000 0.250 7 V C 2.349 178.513 176.094 0.118 0.000 1.060 7 V CA 2.427 64.830 62.300 0.172 0.000 1.042 7 V CB -1.100 30.803 31.823 0.135 0.000 0.650 7 V HN 1.073 nan 8.190 nan 0.000 0.450 8 G N -0.549 108.329 108.800 0.130 0.000 2.462 8 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 8 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 8 G C 1.290 176.231 174.900 0.068 0.000 1.121 8 G CA 0.704 45.847 45.100 0.072 0.000 0.758 8 G HN 0.633 nan 8.290 nan 0.000 0.559 9 E N -0.440 119.825 120.200 0.109 0.000 2.479 9 E HA 0.243 4.592 4.350 -0.002 0.000 0.193 9 E C 0.280 176.928 176.600 0.080 0.000 1.049 9 E CA -0.312 56.139 56.400 0.084 0.000 0.870 9 E CB 0.318 30.081 29.700 0.105 0.000 0.944 9 E HN 0.343 nan 8.360 nan 0.000 0.492 10 L N 1.109 122.386 121.223 0.090 0.000 2.352 10 L HA 0.287 4.626 4.340 -0.002 0.000 0.269 10 L C 0.854 177.766 176.870 0.071 0.000 1.034 10 L CA -0.850 54.040 54.840 0.082 0.000 0.806 10 L CB 1.376 43.511 42.059 0.126 0.000 1.244 10 L HN -0.013 nan 8.230 nan 0.000 0.447 11 T N -3.325 111.254 114.554 0.042 0.000 2.816 11 T HA 0.070 4.419 4.350 -0.002 0.000 0.282 11 T C 1.172 175.918 174.700 0.077 0.000 0.993 11 T CA -0.677 61.441 62.100 0.029 0.000 0.994 11 T CB 0.907 69.728 68.868 -0.078 0.000 1.025 11 T HN 0.807 nan 8.240 nan 0.000 0.529 12 W N 0.777 122.087 121.300 0.016 0.000 2.425 12 W HA 0.006 4.665 4.660 -0.001 0.000 0.277 12 W C 0.987 177.549 176.519 0.071 0.000 1.231 12 W CA 0.363 57.725 57.345 0.028 0.000 1.248 12 W CB -0.759 28.691 29.460 -0.017 0.000 1.117 12 W HN 0.487 nan 8.180 nan 0.000 0.568 13 K N 1.466 121.471 120.400 -0.658 0.000 2.057 13 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 13 K C 1.823 178.285 176.600 -0.230 0.000 1.050 13 K CA 1.690 57.576 56.287 -0.669 0.000 0.935 13 K CB -0.592 31.451 32.500 -0.761 0.000 0.715 13 K HN 0.330 nan 8.250 nan 0.000 0.439 14 E N -0.111 120.007 120.200 -0.137 0.000 2.077 14 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 14 E C 1.990 178.601 176.600 0.017 0.000 0.989 14 E CA 1.121 57.491 56.400 -0.050 0.000 0.800 14 E CB -0.264 29.425 29.700 -0.019 0.000 0.746 14 E HN 0.285 nan 8.360 nan 0.000 0.452 15 Y N 1.849 122.131 120.300 -0.030 0.000 2.145 15 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 15 Y C 2.295 178.197 175.900 0.002 0.000 1.145 15 Y CA 2.042 60.142 58.100 0.000 0.000 1.148 15 Y CB -0.059 38.416 38.460 0.025 0.000 0.981 15 Y HN -0.005 nan 8.280 nan 0.000 0.507 16 E N 0.106 120.363 120.200 0.095 0.000 2.058 16 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 16 E C 2.258 178.809 176.600 -0.082 0.000 0.997 16 E CA 1.273 57.690 56.400 0.029 0.000 0.801 16 E CB -0.381 29.427 29.700 0.180 0.000 0.746 16 E HN 0.565 nan 8.360 nan 0.000 0.450 17 A N 1.236 124.007 122.820 -0.081 0.000 1.933 17 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 17 A C 2.168 179.685 177.584 -0.113 0.000 1.175 17 A CA 1.194 53.179 52.037 -0.087 0.000 0.628 17 A CB -0.389 18.561 19.000 -0.083 0.000 0.814 17 A HN 0.126 nan 8.150 nan 0.000 0.444 18 R N -0.380 120.027 120.500 -0.154 0.000 2.115 18 R HA 0.056 4.395 4.340 -0.002 0.000 0.226 18 R C 0.942 177.112 176.300 -0.215 0.000 1.100 18 R CA 0.511 56.508 56.100 -0.172 0.000 0.980 18 R CB -1.021 29.175 30.300 -0.174 0.000 0.875 18 R HN 0.413 nan 8.270 nan 0.000 0.445 24 C N 1.615 120.812 119.300 -0.171 0.000 2.648 24 C HA 0.574 5.033 4.460 -0.002 0.000 0.419 24 C C 0.716 175.552 174.990 -0.257 0.000 1.352 24 C CA 0.191 59.097 59.018 -0.186 0.000 1.816 24 C CB -0.312 27.314 27.740 -0.189 0.000 2.598 24 C HN 0.486 nan 8.230 nan 0.000 0.598 25 V N 8.388 128.162 119.914 -0.233 0.000 2.394 25 V HA 0.382 4.501 4.120 -0.002 0.000 0.282 25 V C 0.219 176.203 176.094 -0.184 0.000 1.031 25 V CA -0.194 61.924 62.300 -0.304 0.000 0.881 25 V CB 1.236 32.928 31.823 -0.217 0.000 0.982 25 V HN 0.720 nan 8.190 nan 0.000 0.451 26 L N 5.927 127.043 121.223 -0.177 0.000 2.322 26 L HA 0.657 4.996 4.340 -0.002 0.000 0.279 26 L C -0.258 176.598 176.870 -0.023 0.000 1.036 26 L CA -0.378 54.431 54.840 -0.051 0.000 0.807 26 L CB 1.714 43.785 42.059 0.020 0.000 1.226 26 L HN 0.494 nan 8.230 nan 0.000 0.433 27 M N 4.472 124.075 119.600 0.005 0.000 2.326 27 M HA 0.446 4.925 4.480 -0.002 0.000 0.306 27 M C -1.378 174.951 176.300 0.047 0.000 1.054 27 M CA -0.658 54.653 55.300 0.019 0.000 0.922 27 M CB 2.738 35.328 32.600 -0.016 0.000 1.632 27 M HN 0.280 nan 8.290 nan 0.000 0.436 28 L N 6.246 127.508 121.223 0.065 0.000 2.372 28 L HA 0.659 4.998 4.340 -0.002 0.000 0.273 28 L C -2.621 174.297 176.870 0.079 0.000 0.989 28 L CA -1.499 53.389 54.840 0.081 0.000 0.841 28 L CB 1.549 43.663 42.059 0.092 0.000 1.225 28 L HN 0.319 nan 8.230 nan 0.000 0.414 29 P HA 0.230 nan 4.420 nan 0.000 0.279 29 P C -1.213 176.145 177.300 0.098 0.000 1.239 29 P CA -0.223 62.928 63.100 0.084 0.000 0.789 29 P CB 1.716 33.464 31.700 0.080 0.000 0.933 30 V N 3.176 123.161 119.914 0.118 0.000 2.349 30 V HA 0.559 4.678 4.120 -0.002 0.000 0.284 30 V C 0.881 177.081 176.094 0.177 0.000 1.014 30 V CA -0.139 62.244 62.300 0.138 0.000 0.826 30 V CB 1.072 32.983 31.823 0.146 0.000 1.009 30 V HN 0.834 nan 8.190 nan 0.000 0.431 31 G N 2.960 111.843 108.800 0.139 0.000 3.247 31 G HA2 0.978 4.937 3.960 -0.002 0.000 0.163 31 G HA3 0.978 4.937 3.960 -0.002 0.000 0.163 31 G C -0.426 174.503 174.900 0.048 0.000 1.206 31 G CA -0.098 45.087 45.100 0.142 0.000 0.918 31 G HN 1.280 nan 8.290 nan 0.000 0.625 32 A N -2.103 120.674 122.820 -0.072 0.000 2.522 32 A HA 0.540 4.859 4.320 -0.002 0.000 0.291 32 A C -2.268 175.197 177.584 -0.197 0.000 1.039 32 A CA -0.464 51.435 52.037 -0.230 0.000 0.643 32 A CB 1.014 19.597 19.000 -0.696 0.000 1.310 32 A HN 1.474 nan 8.150 nan 0.000 0.436 33 L N 1.080 122.180 121.223 -0.204 0.000 2.301 33 L HA 0.770 5.109 4.340 -0.002 0.000 0.278 33 L C -0.220 176.637 176.870 -0.022 0.000 1.022 33 L CA 0.269 55.025 54.840 -0.139 0.000 0.854 33 L CB 0.715 42.649 42.059 -0.208 0.000 1.226 33 L HN 0.781 nan 8.230 nan 0.000 0.429 34 E N 2.304 122.552 120.200 0.081 0.000 2.356 34 E HA 0.371 4.720 4.350 -0.002 0.000 0.275 34 E C -1.268 175.462 176.600 0.217 0.000 0.904 34 E CA -0.873 55.605 56.400 0.131 0.000 0.757 34 E CB 1.576 31.371 29.700 0.158 0.000 1.232 34 E HN 0.636 nan 8.360 nan 0.000 0.442 35 Q N 1.935 121.783 119.800 0.079 0.000 2.315 35 Q HA 0.083 4.422 4.340 -0.002 0.000 0.289 35 Q C -0.980 175.001 176.000 -0.033 0.000 1.044 35 Q CA 0.828 56.658 55.803 0.045 0.000 0.920 35 Q CB 0.417 29.111 28.738 -0.073 0.000 1.214 35 Q HN 0.491 nan 8.270 nan 0.000 0.392 36 H N 1.950 120.980 119.070 -0.067 0.000 2.674 36 H HA 0.499 5.054 4.556 -0.002 0.000 0.235 36 H C 0.215 175.436 175.328 -0.177 0.000 1.330 36 H CA 0.428 56.353 56.048 -0.204 0.000 1.052 36 H CB 0.634 30.268 29.762 -0.214 0.000 1.954 36 H HN 1.109 nan 8.280 nan 0.000 0.566 37 G N -0.426 108.372 108.800 -0.003 0.000 2.725 37 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 37 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 37 G C 0.401 175.467 174.900 0.277 0.000 1.357 37 G CA -0.089 45.093 45.100 0.138 0.000 0.866 37 G HN 0.655 nan 8.290 nan 0.000 0.548 38 H N 0.184 119.373 119.070 0.197 0.000 2.535 38 H HA 0.005 4.560 4.556 -0.002 0.000 0.273 38 H C 2.000 177.420 175.328 0.153 0.000 0.983 38 H CA 0.963 57.104 56.048 0.155 0.000 1.238 38 H CB 0.192 30.046 29.762 0.153 0.000 1.412 38 H HN 0.658 nan 8.280 nan 0.000 0.562 39 H N -0.809 118.356 119.070 0.158 0.000 2.586 39 H HA 0.263 4.818 4.556 -0.002 0.000 0.273 39 H C 0.304 175.673 175.328 0.069 0.000 0.997 39 H CA -0.161 55.943 56.048 0.094 0.000 1.177 39 H CB 0.333 30.134 29.762 0.065 0.000 1.471 39 H HN 0.223 nan 8.280 nan 0.000 0.538 40 M N 1.543 120.909 119.600 -0.389 0.000 2.531 40 M HA 0.406 4.885 4.480 -0.002 0.000 0.286 40 M C -0.450 175.766 176.300 -0.140 0.000 1.232 40 M CA -0.770 54.348 55.300 -0.303 0.000 0.877 40 M CB 2.417 34.719 32.600 -0.497 0.000 1.726 40 M HN 0.270 nan 8.290 nan 0.000 0.463 41 C N 1.449 120.680 119.300 -0.114 0.000 2.705 41 C HA 0.343 4.802 4.460 -0.002 0.000 0.348 41 C C 1.240 176.174 174.990 -0.094 0.000 1.386 41 C CA -0.463 58.503 59.018 -0.087 0.000 2.361 41 C CB -0.108 27.573 27.740 -0.100 0.000 2.486 41 C HN 1.020 nan 8.230 nan 0.000 0.728 42 M N 1.428 120.995 119.600 -0.054 0.000 2.428 42 M HA 0.065 4.544 4.480 -0.002 0.000 0.239 42 M C 1.393 177.648 176.300 -0.076 0.000 1.121 42 M CA 0.548 55.849 55.300 0.002 0.000 1.019 42 M CB -0.698 31.926 32.600 0.040 0.000 1.485 42 M HN 0.938 nan 8.290 nan 0.000 0.484 43 N N -0.318 118.291 118.700 -0.151 0.000 2.251 43 N HA 0.076 4.815 4.740 -0.002 0.000 0.217 43 N C 0.887 176.279 175.510 -0.196 0.000 1.124 43 N CA -0.301 52.647 53.050 -0.169 0.000 0.843 43 N CB 0.318 38.700 38.487 -0.176 0.000 1.024 43 N HN -0.033 nan 8.380 nan 0.000 0.501 44 V N 1.380 121.111 119.914 -0.304 0.000 2.282 44 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 44 V C 1.509 177.555 176.094 -0.081 0.000 1.057 44 V CA 1.950 64.079 62.300 -0.286 0.000 1.032 44 V CB -0.459 30.994 31.823 -0.616 0.000 0.645 44 V HN 0.418 nan 8.190 nan 0.000 0.447 45 D N -0.654 119.745 120.400 -0.002 0.000 2.350 45 D HA -0.072 4.567 4.640 -0.002 0.000 0.216 45 D C 1.808 178.194 176.300 0.143 0.000 0.968 45 D CA 0.759 54.884 54.000 0.208 0.000 0.894 45 D CB 0.121 41.115 40.800 0.324 0.000 0.909 45 D HN 0.391 nan 8.370 nan 0.000 0.520 46 V N -0.006 119.923 119.914 0.025 0.000 2.690 46 V HA -0.012 4.106 4.120 -0.002 0.000 0.240 46 V C 2.487 178.573 176.094 -0.013 0.000 1.078 46 V CA 0.290 62.591 62.300 0.001 0.000 1.102 46 V CB -0.098 31.685 31.823 -0.066 0.000 0.800 46 V HN 0.118 nan 8.190 nan 0.000 0.479 47 L N -0.190 120.992 121.223 -0.067 0.000 2.013 47 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 47 L C 2.441 179.339 176.870 0.046 0.000 1.073 47 L CA 1.789 56.581 54.840 -0.079 0.000 0.753 47 L CB -0.591 41.323 42.059 -0.243 0.000 0.890 47 L HN 0.309 nan 8.230 nan 0.000 0.432 48 L N -0.264 120.979 121.223 0.033 0.000 1.976 48 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 48 L C -0.049 176.675 176.870 -0.243 0.000 1.071 48 L CA 1.340 56.146 54.840 -0.057 0.000 0.746 48 L CB -2.215 39.836 42.059 -0.014 0.000 0.890 48 L HN 0.237 nan 8.230 nan 0.000 0.432 49 P HA -0.139 nan 4.420 nan 0.000 0.218 49 P C 1.452 178.703 177.300 -0.082 0.000 1.148 49 P CA 1.538 64.504 63.100 -0.224 0.000 0.822 49 P CB -0.131 31.574 31.700 0.009 0.000 0.784 50 T N 0.157 114.711 114.554 0.000 0.000 2.777 50 T HA -0.032 4.317 4.350 -0.002 0.000 0.266 50 T C 2.110 176.867 174.700 0.096 0.000 1.040 50 T CA 1.591 63.740 62.100 0.081 0.000 1.141 50 T CB -0.737 68.198 68.868 0.112 0.000 0.868 50 T HN 0.092 nan 8.240 nan 0.000 0.444 51 A N 0.988 123.852 122.820 0.072 0.000 1.902 51 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 51 A C 2.560 180.136 177.584 -0.014 0.000 1.181 51 A CA 1.257 53.338 52.037 0.073 0.000 0.623 51 A CB -0.940 18.107 19.000 0.078 0.000 0.818 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 V N -1.064 118.797 119.914 -0.088 0.000 2.358 52 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 52 V C 2.638 178.678 176.094 -0.090 0.000 1.047 52 V CA 1.892 64.124 62.300 -0.112 0.000 1.035 52 V CB -1.085 30.625 31.823 -0.190 0.000 0.658 52 V HN 0.706 nan 8.190 nan 0.000 0.452 53 C N -0.235 119.019 119.300 -0.076 0.000 2.413 53 C HA -0.190 4.269 4.460 -0.002 0.000 0.276 53 C C 2.837 177.752 174.990 -0.125 0.000 1.236 53 C CA 1.633 60.601 59.018 -0.083 0.000 1.735 53 C CB -0.868 26.842 27.740 -0.050 0.000 2.031 53 C HN 0.602 nan 8.230 nan 0.000 0.474 54 K N 0.484 120.818 120.400 -0.110 0.000 2.020 54 K HA -0.201 4.118 4.320 -0.002 0.000 0.212 54 K C 2.252 178.780 176.600 -0.120 0.000 1.050 54 K CA 1.645 57.826 56.287 -0.176 0.000 0.929 54 K CB -0.211 32.303 32.500 0.023 0.000 0.714 54 K HN 0.456 nan 8.250 nan 0.000 0.443 55 R N -0.011 120.447 120.500 -0.068 0.000 2.092 55 R HA -0.072 4.266 4.340 -0.002 0.000 0.231 55 R C 2.311 178.569 176.300 -0.070 0.000 1.119 55 R CA 1.219 57.283 56.100 -0.059 0.000 0.970 55 R CB -0.194 30.078 30.300 -0.047 0.000 0.864 55 R HN 0.067 nan 8.270 nan 0.000 0.440 56 V N 0.918 120.782 119.914 -0.084 0.000 2.307 56 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 56 V C 2.414 178.459 176.094 -0.082 0.000 1.045 56 V CA 1.939 64.189 62.300 -0.083 0.000 1.024 56 V CB -0.654 31.111 31.823 -0.097 0.000 0.651 56 V HN 0.401 nan 8.190 nan 0.000 0.449 57 A N -0.192 122.564 122.820 -0.108 0.000 1.908 57 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 57 A C 2.148 179.670 177.584 -0.102 0.000 1.181 57 A CA 2.004 53.969 52.037 -0.120 0.000 0.627 57 A CB -0.481 18.403 19.000 -0.193 0.000 0.818 57 A HN 0.649 nan 8.150 nan 0.000 0.445 58 E N -0.999 119.142 120.200 -0.099 0.000 2.106 58 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 58 E C 2.285 178.855 176.600 -0.051 0.000 0.984 58 E CA 1.112 57.469 56.400 -0.070 0.000 0.806 58 E CB -0.139 29.527 29.700 -0.056 0.000 0.750 58 E HN 0.606 nan 8.360 nan 0.000 0.458 59 R N 1.096 121.567 120.500 -0.049 0.000 2.093 59 R HA -0.030 4.309 4.340 -0.002 0.000 0.224 59 R C 2.244 178.524 176.300 -0.032 0.000 1.101 59 R CA 1.039 57.117 56.100 -0.036 0.000 0.979 59 R CB 0.034 30.313 30.300 -0.034 0.000 0.877 59 R HN 0.282 nan 8.270 nan 0.000 0.441 60 I N -3.919 116.629 120.570 -0.038 0.000 4.018 60 I HA 0.426 4.595 4.170 -0.002 0.000 0.337 60 I C 0.477 176.574 176.117 -0.034 0.000 1.327 60 I CA 0.319 61.603 61.300 -0.028 0.000 1.100 60 I CB 0.942 38.931 38.000 -0.018 0.000 1.025 60 I HN 0.180 nan 8.210 nan 0.000 0.396 61 G N 2.074 110.846 108.800 -0.046 0.000 2.256 61 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.272 61 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.272 61 G C 0.112 174.974 174.900 -0.064 0.000 1.076 61 G CA 0.164 45.233 45.100 -0.052 0.000 0.882 61 G HN 0.940 nan 8.290 nan 0.000 0.497 62 A N -0.825 121.951 122.820 -0.074 0.000 2.284 62 A HA 0.978 5.297 4.320 -0.002 0.000 0.317 62 A C 0.106 177.633 177.584 -0.095 0.000 1.120 62 A CA -0.761 51.226 52.037 -0.084 0.000 0.900 62 A CB 1.178 20.133 19.000 -0.076 0.000 1.319 62 A HN 0.871 nan 8.150 nan 0.000 0.494 63 L N 0.001 121.176 121.223 -0.081 0.000 2.354 63 L HA 0.579 4.918 4.340 -0.002 0.000 0.269 63 L C -1.144 175.687 176.870 -0.065 0.000 1.005 63 L CA -0.982 53.820 54.840 -0.063 0.000 0.819 63 L CB 2.096 44.167 42.059 0.021 0.000 1.311 63 L HN 0.398 nan 8.230 nan 0.000 0.423 64 V N 3.071 122.915 119.914 -0.117 0.000 2.384 64 V HA 0.408 4.527 4.120 -0.002 0.000 0.287 64 V C 0.361 176.513 176.094 0.096 0.000 1.020 64 V CA -0.607 61.648 62.300 -0.075 0.000 0.850 64 V CB 1.593 33.238 31.823 -0.296 0.000 0.987 64 V HN 0.636 nan 8.190 nan 0.000 0.436 65 M N 5.002 124.672 119.600 0.116 0.000 2.227 65 M HA 0.402 4.881 4.480 -0.002 0.000 0.316 65 M C -2.366 174.028 176.300 0.157 0.000 1.144 65 M CA -2.247 53.136 55.300 0.137 0.000 1.121 65 M CB 0.236 32.905 32.600 0.115 0.000 1.440 65 M HN 0.274 nan 8.290 nan 0.000 0.473 66 P HA 0.096 nan 4.420 nan 0.000 0.268 66 P C 0.005 177.361 177.300 0.093 0.000 1.204 66 P CA 0.105 63.267 63.100 0.103 0.000 0.768 66 P CB 0.292 32.030 31.700 0.064 0.000 0.842 67 G N 3.133 111.984 108.800 0.085 0.000 2.569 67 G HA2 0.316 4.275 3.960 -0.002 0.000 0.249 67 G HA3 0.316 4.275 3.960 -0.002 0.000 0.249 67 G C -0.480 174.459 174.900 0.065 0.000 1.216 67 G CA -0.669 44.477 45.100 0.076 0.000 0.845 67 G HN 0.427 nan 8.290 nan 0.000 0.568 68 L N 1.818 123.087 121.223 0.077 0.000 2.313 68 L HA 0.124 4.463 4.340 -0.002 0.000 0.282 68 L C 1.288 178.191 176.870 0.054 0.000 1.092 68 L CA -0.559 54.335 54.840 0.090 0.000 0.831 68 L CB 1.361 43.486 42.059 0.111 0.000 1.159 68 L HN 0.562 nan 8.230 nan 0.000 0.442 69 Q N 2.589 122.409 119.800 0.033 0.000 2.269 69 Q HA 0.033 4.372 4.340 -0.002 0.000 0.201 69 Q C -0.541 175.248 176.000 -0.352 0.000 0.946 69 Q CA 1.041 56.742 55.803 -0.170 0.000 0.877 69 Q CB 0.124 28.712 28.738 -0.250 0.000 0.963 69 Q HN 0.504 nan 8.270 nan 0.000 0.472 70 Y N -0.535 119.767 120.300 0.003 0.000 2.376 70 Y HA 0.627 5.176 4.550 -0.002 0.000 0.340 70 Y C 0.739 176.642 175.900 0.006 0.000 0.965 70 Y CA -0.800 57.291 58.100 -0.015 0.000 1.078 70 Y CB 1.904 40.356 38.460 -0.012 0.000 1.193 70 Y HN -0.101 nan 8.280 nan 0.000 0.452 71 G N 0.575 109.434 108.800 0.098 0.000 3.075 71 G HA2 0.302 4.261 3.960 -0.002 0.000 0.253 71 G HA3 0.302 4.261 3.960 -0.002 0.000 0.253 71 G C -1.805 173.209 174.900 0.189 0.000 1.353 71 G CA -0.710 44.483 45.100 0.156 0.000 1.051 71 G HN 0.490 nan 8.290 nan 0.000 0.553 72 Y N 0.715 121.131 120.300 0.193 0.000 2.357 72 Y HA 0.334 4.883 4.550 -0.002 0.000 0.340 72 Y C 1.156 177.171 175.900 0.192 0.000 1.260 72 Y CA -0.116 58.021 58.100 0.062 0.000 1.425 72 Y CB 0.542 38.974 38.460 -0.046 0.000 1.326 72 Y HN 0.360 nan 8.280 nan 0.000 0.580 73 K N 2.386 122.150 120.400 -1.060 0.000 2.530 73 K HA -0.001 4.318 4.320 -0.002 0.000 0.280 73 K C 0.150 176.646 176.600 -0.173 0.000 1.004 73 K CA 0.352 56.276 56.287 -0.605 0.000 1.071 73 K CB 0.192 32.220 32.500 -0.786 0.000 0.876 73 K HN 0.593 nan 8.250 nan 0.000 0.487 74 S N 3.021 118.729 115.700 0.013 0.000 2.549 74 S HA -0.011 4.458 4.470 -0.002 0.000 0.283 74 S C -0.388 174.247 174.600 0.058 0.000 1.320 74 S CA -0.578 57.664 58.200 0.071 0.000 1.058 74 S CB 0.417 63.634 63.200 0.030 0.000 0.882 74 S HN 0.305 nan 8.310 nan 0.000 0.498 75 Q N 3.158 122.985 119.800 0.045 0.000 2.282 75 Q HA 0.217 4.555 4.340 -0.002 0.000 0.260 75 Q C 0.918 176.873 176.000 -0.076 0.000 0.964 75 Q CA -0.439 55.401 55.803 0.061 0.000 0.880 75 Q CB 1.515 30.328 28.738 0.125 0.000 1.286 75 Q HN 0.943 nan 8.270 nan 0.000 0.445 76 Q N 3.014 122.759 119.800 -0.092 0.000 2.029 76 Q HA -0.241 4.098 4.340 -0.002 0.000 0.209 76 Q C 0.918 176.638 176.000 -0.467 0.000 0.999 76 Q CA 2.164 57.852 55.803 -0.191 0.000 0.857 76 Q CB 0.179 28.784 28.738 -0.221 0.000 0.926 76 Q HN 0.489 nan 8.270 nan 0.000 0.415 77 K N -0.472 119.499 120.400 -0.715 0.000 2.360 77 K HA -0.118 4.201 4.320 -0.002 0.000 0.201 77 K C 1.671 177.963 176.600 -0.513 0.000 1.046 77 K CA 1.376 57.077 56.287 -0.977 0.000 0.940 77 K CB 0.051 32.139 32.500 -0.688 0.000 0.748 77 K HN 0.358 nan 8.250 nan 0.000 0.465 78 S N -2.759 112.699 115.700 -0.404 0.000 2.787 78 S HA 0.174 4.642 4.470 -0.002 0.000 0.255 78 S C 1.077 175.391 174.600 -0.476 0.000 1.051 78 S CA -0.116 57.793 58.200 -0.485 0.000 1.124 78 S CB 1.429 64.184 63.200 -0.740 0.000 1.104 78 S HN 0.221 nan 8.310 nan 0.000 0.623 79 G N -0.254 108.279 108.800 -0.444 0.000 3.873 79 G HA2 0.511 4.470 3.960 -0.002 0.000 0.232 79 G HA3 0.511 4.470 3.960 -0.002 0.000 0.232 79 G C 0.921 175.487 174.900 -0.558 0.000 1.097 79 G CA -0.018 44.625 45.100 -0.762 0.000 0.889 79 G HN 1.284 nan 8.290 nan 0.000 0.532 80 G N -0.527 108.126 108.800 -0.246 0.000 2.383 80 G HA2 0.332 4.291 3.960 -0.002 0.000 0.229 80 G HA3 0.332 4.291 3.960 -0.002 0.000 0.229 80 G C 1.025 176.052 174.900 0.212 0.000 1.089 80 G CA 0.942 46.011 45.100 -0.051 0.000 0.640 80 G HN 2.344 nan 8.290 nan 0.000 0.510 81 G N -0.942 107.927 108.800 0.115 0.000 2.402 81 G HA2 0.328 4.287 3.960 -0.002 0.000 0.666 81 G HA3 0.328 4.287 3.960 -0.002 0.000 0.666 81 G C -0.334 174.731 174.900 0.275 0.000 1.402 81 G CA 0.350 45.645 45.100 0.325 0.000 0.920 81 G HN 1.078 nan 8.290 nan 0.000 0.651 82 N N -0.100 118.755 118.700 0.258 0.000 2.434 82 N HA 0.019 4.758 4.740 -0.002 0.000 0.196 82 N C 1.803 177.425 175.510 0.186 0.000 1.183 82 N CA 1.001 54.147 53.050 0.160 0.000 0.849 82 N CB -0.039 38.500 38.487 0.087 0.000 0.992 82 N HN 0.688 nan 8.380 nan 0.000 0.460 83 H N -2.014 117.154 119.070 0.163 0.000 2.551 83 H HA 0.063 4.618 4.556 -0.002 0.000 0.266 83 H C -0.109 175.245 175.328 0.043 0.000 0.964 83 H CA -0.178 55.912 56.048 0.071 0.000 1.180 83 H CB -0.525 29.238 29.762 0.002 0.000 1.408 83 H HN 0.029 nan 8.280 nan 0.000 0.563 84 F N 2.863 122.548 119.950 -0.442 0.000 2.450 84 F HA 0.294 4.820 4.527 -0.002 0.000 0.339 84 F C -1.579 174.166 175.800 -0.092 0.000 1.146 84 F CA -1.937 55.896 58.000 -0.279 0.000 1.267 84 F CB 0.294 39.145 39.000 -0.248 0.000 1.178 84 F HN 0.044 nan 8.300 nan 0.000 0.585 85 P HA 0.315 nan 4.420 nan 0.000 0.274 85 P C 0.535 177.905 177.300 0.117 0.000 1.237 85 P CA 0.553 63.709 63.100 0.092 0.000 0.793 85 P CB 1.014 32.755 31.700 0.068 0.000 0.977 86 G N 0.672 109.522 108.800 0.083 0.000 2.900 86 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.223 86 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.223 86 G C 0.329 175.276 174.900 0.078 0.000 1.293 86 G CA 0.357 45.504 45.100 0.077 0.000 0.792 86 G HN 0.658 nan 8.290 nan 0.000 0.527 87 T N 2.766 117.372 114.554 0.086 0.000 2.822 87 T HA 0.435 4.784 4.350 -0.002 0.000 0.288 87 T C 0.144 174.889 174.700 0.076 0.000 0.991 87 T CA 1.385 63.527 62.100 0.071 0.000 1.176 87 T CB 0.645 69.553 68.868 0.066 0.000 0.951 87 T HN 0.501 nan 8.240 nan 0.000 0.526 88 T N 4.144 118.756 114.554 0.097 0.000 2.934 88 T HA 0.403 4.752 4.350 -0.002 0.000 0.328 88 T C -0.109 174.687 174.700 0.160 0.000 1.068 88 T CA -0.697 61.489 62.100 0.143 0.000 1.018 88 T CB 0.765 69.789 68.868 0.260 0.000 1.009 88 T HN 0.469 nan 8.240 nan 0.000 0.471 89 S N 3.068 118.801 115.700 0.055 0.000 2.549 89 S HA 0.666 5.135 4.470 -0.002 0.000 0.297 89 S C 0.038 174.618 174.600 -0.034 0.000 1.115 89 S CA -0.928 57.274 58.200 0.005 0.000 1.059 89 S CB 1.040 64.187 63.200 -0.088 0.000 1.046 89 S HN 0.484 nan 8.310 nan 0.000 0.506 90 L N 1.538 122.747 121.223 -0.023 0.000 2.375 90 L HA 0.478 4.817 4.340 -0.002 0.000 0.268 90 L C -0.048 176.791 176.870 -0.052 0.000 1.058 90 L CA -1.044 53.776 54.840 -0.033 0.000 0.803 90 L CB 0.618 42.684 42.059 0.012 0.000 1.212 90 L HN 0.480 nan 8.230 nan 0.000 0.451 91 D N 0.682 121.062 120.400 -0.033 0.000 2.344 91 D HA 0.118 4.757 4.640 -0.002 0.000 0.244 91 D C 0.978 177.266 176.300 -0.021 0.000 1.134 91 D CA 0.277 54.275 54.000 -0.003 0.000 0.930 91 D CB 1.611 42.410 40.800 -0.003 0.000 1.175 91 D HN 0.682 nan 8.370 nan 0.000 0.437 92 G N 0.928 109.675 108.800 -0.089 0.000 2.446 92 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 92 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 92 G C 1.416 176.281 174.900 -0.059 0.000 1.168 92 G CA 1.238 46.050 45.100 -0.480 0.000 0.771 92 G HN 0.543 nan 8.290 nan 0.000 0.551 93 A N 0.175 123.011 122.820 0.028 0.000 1.940 93 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 93 A C 2.538 180.145 177.584 0.037 0.000 1.176 93 A CA 2.513 54.583 52.037 0.055 0.000 0.631 93 A CB -0.888 18.137 19.000 0.042 0.000 0.814 93 A HN 0.332 nan 8.150 nan 0.000 0.446 94 T N -0.030 114.533 114.554 0.015 0.000 2.737 94 T HA -0.120 4.228 4.350 -0.002 0.000 0.265 94 T C 1.838 176.557 174.700 0.032 0.000 1.038 94 T CA 1.468 63.576 62.100 0.013 0.000 1.144 94 T CB -0.365 68.500 68.868 -0.006 0.000 0.866 94 T HN 0.323 nan 8.240 nan 0.000 0.434 95 L N 1.144 122.390 121.223 0.038 0.000 2.056 95 L HA -0.037 4.302 4.340 -0.002 0.000 0.207 95 L C 2.484 179.416 176.870 0.103 0.000 1.078 95 L CA 1.862 56.750 54.840 0.079 0.000 0.749 95 L CB -1.340 40.773 42.059 0.091 0.000 0.901 95 L HN 0.165 nan 8.230 nan 0.000 0.433 96 T N -0.442 114.185 114.554 0.122 0.000 2.684 96 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 96 T C 1.661 176.401 174.700 0.067 0.000 1.036 96 T CA 1.397 63.569 62.100 0.121 0.000 1.148 96 T CB -0.879 68.075 68.868 0.144 0.000 0.863 96 T HN 0.601 nan 8.240 nan 0.000 0.436 97 G N 0.652 109.483 108.800 0.052 0.000 2.432 97 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 97 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 97 G C 1.697 176.611 174.900 0.025 0.000 1.135 97 G CA 1.375 46.492 45.100 0.030 0.000 0.767 97 G HN 0.444 nan 8.290 nan 0.000 0.550 98 T N 0.735 115.312 114.554 0.037 0.000 2.737 98 T HA -0.092 4.257 4.350 -0.002 0.000 0.265 98 T C 2.571 177.292 174.700 0.036 0.000 1.038 98 T CA 1.190 63.313 62.100 0.037 0.000 1.144 98 T CB -0.236 68.665 68.868 0.054 0.000 0.866 98 T HN 0.062 nan 8.240 nan 0.000 0.434 99 V N 1.589 121.532 119.914 0.047 0.000 2.295 99 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 99 V C 2.661 178.758 176.094 0.004 0.000 1.049 99 V CA 1.874 64.198 62.300 0.040 0.000 1.024 99 V CB -0.708 31.149 31.823 0.057 0.000 0.648 99 V HN 0.501 nan 8.190 nan 0.000 0.447 100 Q N -0.181 119.617 119.800 -0.004 0.000 2.061 100 Q HA -0.283 4.056 4.340 -0.002 0.000 0.204 100 Q C 1.948 177.917 176.000 -0.052 0.000 0.984 100 Q CA 2.285 58.066 55.803 -0.037 0.000 0.846 100 Q CB -0.156 28.569 28.738 -0.023 0.000 0.902 100 Q HN 0.637 nan 8.270 nan 0.000 0.421 101 D N 0.306 120.690 120.400 -0.028 0.000 2.117 101 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 101 D C 1.910 178.183 176.300 -0.045 0.000 0.987 101 D CA 1.113 55.094 54.000 -0.033 0.000 0.829 101 D CB -0.199 40.593 40.800 -0.013 0.000 0.961 101 D HN 0.372 nan 8.370 nan 0.000 0.460 102 I N 0.551 121.105 120.570 -0.027 0.000 2.226 102 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 102 I C 2.341 178.425 176.117 -0.056 0.000 1.100 102 I CA 0.698 61.985 61.300 -0.022 0.000 1.374 102 I CB -0.108 37.904 38.000 0.020 0.000 1.057 102 I HN -0.045 nan 8.210 nan 0.000 0.413 103 I N 0.326 120.844 120.570 -0.087 0.000 2.226 103 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 103 I C 2.792 178.737 176.117 -0.286 0.000 1.100 103 I CA 1.184 62.362 61.300 -0.204 0.000 1.374 103 I CB -0.427 37.395 38.000 -0.298 0.000 1.057 103 I HN 0.205 nan 8.210 nan 0.000 0.413 104 R N 1.037 121.412 120.500 -0.209 0.000 2.083 104 R HA -0.210 4.129 4.340 -0.002 0.000 0.237 104 R C 2.183 178.387 176.300 -0.159 0.000 1.137 104 R CA 1.692 57.687 56.100 -0.176 0.000 0.951 104 R CB -0.103 30.131 30.300 -0.111 0.000 0.851 104 R HN 0.313 nan 8.270 nan 0.000 0.434 105 E N 0.674 120.775 120.200 -0.166 0.000 2.072 105 E HA -0.173 4.175 4.350 -0.002 0.000 0.191 105 E C 2.182 178.457 176.600 -0.542 0.000 0.985 105 E CA 1.031 57.272 56.400 -0.264 0.000 0.801 105 E CB -0.183 29.399 29.700 -0.195 0.000 0.750 105 E HN 0.431 nan 8.360 nan 0.000 0.452 106 L N 0.559 121.585 121.223 -0.329 0.000 2.042 106 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 106 L C 2.586 179.491 176.870 0.058 0.000 1.076 106 L CA 1.168 55.916 54.840 -0.154 0.000 0.749 106 L CB -0.576 41.594 42.059 0.185 0.000 0.893 106 L HN 0.073 nan 8.230 nan 0.000 0.432 107 A N 0.115 122.993 122.820 0.097 0.000 1.933 107 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 107 A C 2.430 180.072 177.584 0.096 0.000 1.175 107 A CA 1.742 53.893 52.037 0.191 0.000 0.628 107 A CB -0.592 18.400 19.000 -0.014 0.000 0.814 107 A HN 0.374 nan 8.150 nan 0.000 0.444 108 R N -0.785 119.713 120.500 -0.003 0.000 2.096 108 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 108 R C 1.835 178.237 176.300 0.169 0.000 1.127 108 R CA 1.867 57.995 56.100 0.047 0.000 0.968 108 R CB -0.511 29.796 30.300 0.011 0.000 0.861 108 R HN 0.798 nan 8.270 nan 0.000 0.440 109 H N -1.865 117.288 119.070 0.137 0.000 2.491 109 H HA 0.029 4.584 4.556 -0.002 0.000 0.290 109 H C 1.133 176.532 175.328 0.119 0.000 1.050 109 H CA 0.346 56.497 56.048 0.172 0.000 1.309 109 H CB 0.334 30.278 29.762 0.302 0.000 1.392 109 H HN 0.620 nan 8.280 nan 0.000 0.554 110 G N -0.023 108.908 108.800 0.217 0.000 2.184 110 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.206 110 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.206 110 G C 0.354 175.298 174.900 0.073 0.000 0.995 110 G CA -0.098 45.076 45.100 0.122 0.000 0.651 110 G HN 0.613 nan 8.290 nan 0.000 0.511 111 A N -0.113 122.775 122.820 0.113 0.000 2.386 111 A HA 0.765 5.084 4.320 -0.002 0.000 0.248 111 A C 1.235 178.718 177.584 -0.169 0.000 1.082 111 A CA 0.463 52.489 52.037 -0.018 0.000 0.789 111 A CB 0.357 19.397 19.000 0.067 0.000 1.025 111 A HN 0.342 nan 8.150 nan 0.000 0.490 112 R N 0.051 120.257 120.500 -0.490 0.000 2.496 112 R HA 0.134 4.473 4.340 -0.002 0.000 0.369 112 R C -0.654 175.055 176.300 -0.985 0.000 0.896 112 R CA 0.137 55.755 56.100 -0.804 0.000 1.147 112 R CB 0.506 30.619 30.300 -0.311 0.000 1.697 112 R HN 0.783 nan 8.270 nan 0.000 0.518 113 R N 0.911 120.867 120.500 -0.907 0.000 2.473 113 R HA 0.449 4.788 4.340 -0.002 0.000 0.303 113 R C -1.341 174.506 176.300 -0.754 0.000 1.002 113 R CA -0.707 54.768 56.100 -1.040 0.000 0.884 113 R CB 2.033 31.536 30.300 -1.329 0.000 1.173 113 R HN -0.164 nan 8.270 nan 0.000 0.464 114 L N 2.766 123.739 121.223 -0.417 0.000 2.408 114 L HA 0.567 4.905 4.340 -0.002 0.000 0.268 114 L C -1.431 175.527 176.870 0.147 0.000 0.986 114 L CA -0.744 54.061 54.840 -0.058 0.000 0.820 114 L CB 2.434 44.594 42.059 0.169 0.000 1.303 114 L HN 0.326 nan 8.230 nan 0.000 0.411 115 V N 6.160 126.150 119.914 0.126 0.000 2.378 115 V HA 0.446 4.565 4.120 -0.002 0.000 0.288 115 V C -0.237 175.918 176.094 0.102 0.000 1.016 115 V CA -0.458 61.936 62.300 0.157 0.000 0.840 115 V CB 1.494 33.400 31.823 0.138 0.000 0.994 115 V HN 0.606 nan 8.190 nan 0.000 0.431 116 L N 5.581 126.863 121.223 0.099 0.000 2.257 116 L HA 0.548 4.887 4.340 -0.002 0.000 0.290 116 L C -0.031 176.873 176.870 0.056 0.000 1.044 116 L CA 0.012 54.900 54.840 0.081 0.000 0.810 116 L CB 1.237 43.346 42.059 0.083 0.000 1.193 116 L HN 0.627 nan 8.230 nan 0.000 0.425 117 M N 5.482 125.114 119.600 0.053 0.000 2.055 117 M HA 0.238 4.717 4.480 -0.002 0.000 0.347 117 M C -0.330 176.013 176.300 0.070 0.000 1.123 117 M CA -0.169 55.155 55.300 0.041 0.000 1.035 117 M CB 0.534 33.151 32.600 0.028 0.000 1.484 117 M HN 0.570 nan 8.290 nan 0.000 0.428 118 N N 2.571 121.291 118.700 0.034 0.000 2.529 118 N HA 0.280 5.018 4.740 -0.002 0.000 0.278 118 N C 0.360 175.961 175.510 0.152 0.000 1.146 118 N CA 0.188 53.281 53.050 0.072 0.000 0.980 118 N CB 1.165 39.645 38.487 -0.012 0.000 1.124 118 N HN 0.911 nan 8.380 nan 0.000 0.458 119 G N 1.114 110.129 108.800 0.359 0.000 3.342 119 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.252 119 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.252 119 G C -0.484 174.901 174.900 0.809 0.000 1.011 119 G CA -0.030 45.472 45.100 0.670 0.000 0.869 119 G HN 0.726 nan 8.290 nan 0.000 0.514 120 H N -0.858 118.534 119.070 0.537 0.000 2.589 120 H HA 0.389 4.943 4.556 -0.002 0.000 0.335 120 H C 0.534 176.185 175.328 0.539 0.000 1.019 120 H CA -1.161 55.182 56.048 0.491 0.000 1.213 120 H CB 1.065 31.031 29.762 0.340 0.000 1.472 120 H HN -0.019 nan 8.280 nan 0.000 0.508 121 Y N 2.837 123.195 120.300 0.098 0.000 2.181 121 Y HA -0.282 4.267 4.550 -0.002 0.000 0.284 121 Y C 1.663 177.551 175.900 -0.020 0.000 1.179 121 Y CA 2.061 60.208 58.100 0.078 0.000 1.179 121 Y CB 0.386 38.787 38.460 -0.098 0.000 0.973 121 Y HN 0.688 nan 8.280 nan 0.000 0.519 122 Q N -0.606 119.089 119.800 -0.176 0.000 2.389 122 Q HA -0.073 4.266 4.340 -0.002 0.000 0.204 122 Q C 1.480 177.670 176.000 0.317 0.000 0.944 122 Q CA 0.703 56.576 55.803 0.116 0.000 0.908 122 Q CB -0.394 28.469 28.738 0.207 0.000 1.002 122 Q HN 0.546 nan 8.270 nan 0.000 0.493 123 N N 1.067 119.947 118.700 0.300 0.000 2.244 123 N HA -0.069 4.670 4.740 -0.002 0.000 0.183 123 N C 1.639 177.298 175.510 0.247 0.000 1.016 123 N CA 0.907 54.181 53.050 0.374 0.000 0.866 123 N CB -0.169 38.527 38.487 0.348 0.000 0.980 123 N HN 0.084 nan 8.380 nan 0.000 0.430 124 S N 1.371 117.128 115.700 0.095 0.000 2.412 124 S HA -0.222 4.247 4.470 -0.002 0.000 0.246 124 S C 1.860 176.410 174.600 -0.083 0.000 1.073 124 S CA 1.508 59.698 58.200 -0.016 0.000 1.186 124 S CB -0.286 62.859 63.200 -0.092 0.000 1.084 124 S HN 0.298 nan 8.310 nan 0.000 0.434 125 M N -0.048 119.419 119.600 -0.222 0.000 2.279 125 M HA 0.048 4.527 4.480 -0.002 0.000 0.264 125 M C 1.819 177.818 176.300 -0.501 0.000 1.062 125 M CA 1.232 56.282 55.300 -0.416 0.000 1.099 125 M CB -1.518 30.719 32.600 -0.605 0.000 1.394 125 M HN 0.299 nan 8.290 nan 0.000 0.426 126 F N -0.200 119.696 119.950 -0.090 0.000 2.367 126 F HA 0.010 4.536 4.527 -0.002 0.000 0.298 126 F C 2.267 178.055 175.800 -0.020 0.000 1.094 126 F CA 0.549 58.507 58.000 -0.070 0.000 1.409 126 F CB -0.648 38.303 39.000 -0.081 0.000 1.064 126 F HN 0.017 nan 8.300 nan 0.000 0.528 127 I N -0.767 119.877 120.570 0.124 0.000 2.286 127 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 127 I C 2.276 178.409 176.117 0.026 0.000 1.104 127 I CA 0.708 62.060 61.300 0.086 0.000 1.397 127 I CB -0.465 37.582 38.000 0.079 0.000 1.072 127 I HN -0.085 nan 8.210 nan 0.000 0.417 128 V N 0.930 120.830 119.914 -0.024 0.000 2.332 128 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 128 V C 2.534 178.599 176.094 -0.048 0.000 1.055 128 V CA 2.260 64.531 62.300 -0.047 0.000 1.038 128 V CB -0.567 31.203 31.823 -0.088 0.000 0.651 128 V HN 0.438 nan 8.190 nan 0.000 0.450 129 E N 0.725 120.888 120.200 -0.062 0.000 2.106 129 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 129 E C 2.193 178.785 176.600 -0.014 0.000 0.984 129 E CA 1.516 57.888 56.400 -0.046 0.000 0.806 129 E CB -0.746 28.926 29.700 -0.048 0.000 0.750 129 E HN 0.471 nan 8.360 nan 0.000 0.458 130 G N 0.658 109.466 108.800 0.013 0.000 2.422 130 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 130 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 130 G C 1.681 176.569 174.900 -0.020 0.000 1.146 130 G CA 0.965 46.072 45.100 0.011 0.000 0.769 130 G HN 0.322 nan 8.290 nan 0.000 0.547 131 I N 0.657 121.218 120.570 -0.015 0.000 2.179 131 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 131 I C 2.444 178.529 176.117 -0.052 0.000 1.088 131 I CA 1.594 62.877 61.300 -0.027 0.000 1.357 131 I CB -0.218 37.785 38.000 0.004 0.000 1.051 131 I HN 0.141 nan 8.210 nan 0.000 0.409 132 D N 0.918 121.290 120.400 -0.046 0.000 2.117 132 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 132 D C 2.249 178.502 176.300 -0.079 0.000 0.987 132 D CA 1.299 55.265 54.000 -0.058 0.000 0.829 132 D CB -0.021 40.750 40.800 -0.050 0.000 0.961 132 D HN 0.219 nan 8.370 nan 0.000 0.460 133 L N -0.162 121.021 121.223 -0.067 0.000 2.093 133 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 133 L C 2.534 179.336 176.870 -0.113 0.000 1.085 133 L CA 1.029 55.825 54.840 -0.074 0.000 0.755 133 L CB -0.510 41.526 42.059 -0.038 0.000 0.904 133 L HN 0.089 nan 8.230 nan 0.000 0.435 134 A N 0.125 122.871 122.820 -0.123 0.000 1.897 134 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 134 A C 2.228 179.679 177.584 -0.221 0.000 1.181 134 A CA 1.013 52.945 52.037 -0.176 0.000 0.620 134 A CB -0.516 18.360 19.000 -0.207 0.000 0.821 134 A HN 0.332 nan 8.150 nan 0.000 0.443 135 L N -0.897 120.212 121.223 -0.191 0.000 2.141 135 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 135 L C 2.743 179.485 176.870 -0.213 0.000 1.094 135 L CA 1.453 56.189 54.840 -0.172 0.000 0.763 135 L CB -0.455 41.547 42.059 -0.095 0.000 0.908 135 L HN 0.494 nan 8.230 nan 0.000 0.437 136 R N 0.811 121.161 120.500 -0.251 0.000 2.073 136 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 136 R C 2.030 177.870 176.300 -0.767 0.000 1.134 136 R CA 1.753 57.610 56.100 -0.405 0.000 0.952 136 R CB -0.082 30.034 30.300 -0.306 0.000 0.850 136 R HN 0.424 nan 8.270 nan 0.000 0.433 137 E N 0.495 120.371 120.200 -0.541 0.000 2.106 137 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 137 E C 2.145 178.589 176.600 -0.259 0.000 0.984 137 E CA 1.148 57.287 56.400 -0.435 0.000 0.806 137 E CB -0.085 29.547 29.700 -0.112 0.000 0.750 137 E HN 0.381 nan 8.360 nan 0.000 0.458 138 L N 0.585 121.676 121.223 -0.219 0.000 2.093 138 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 138 L C 2.639 179.457 176.870 -0.088 0.000 1.085 138 L CA 0.778 55.547 54.840 -0.118 0.000 0.755 138 L CB -0.217 41.770 42.059 -0.121 0.000 0.904 138 L HN 0.022 nan 8.230 nan 0.000 0.435 139 R N -0.446 119.953 120.500 -0.169 0.000 2.120 139 R HA -0.195 4.144 4.340 -0.002 0.000 0.234 139 R C 2.099 178.400 176.300 0.002 0.000 1.123 139 R CA 1.500 57.539 56.100 -0.101 0.000 0.975 139 R CB -0.468 29.743 30.300 -0.149 0.000 0.866 139 R HN 0.220 nan 8.270 nan 0.000 0.446 140 Y N -0.538 119.758 120.300 -0.006 0.000 2.333 140 Y HA 0.019 4.568 4.550 -0.000 0.000 0.290 140 Y C 1.929 177.828 175.900 -0.001 0.000 1.144 140 Y CA 0.754 58.852 58.100 -0.005 0.000 1.228 140 Y CB -0.659 37.795 38.460 -0.009 0.000 0.985 140 Y HN 0.189 nan 8.280 nan 0.000 0.542 141 A N -0.905 122.001 122.820 0.143 0.000 2.379 141 A HA 0.497 4.815 4.320 -0.002 0.000 0.236 141 A C 2.009 179.629 177.584 0.061 0.000 1.272 141 A CA 0.592 52.681 52.037 0.087 0.000 0.886 141 A CB -0.929 18.110 19.000 0.066 0.000 0.962 141 A HN 0.539 nan 8.150 nan 0.000 0.504 142 G N -0.486 108.350 108.800 0.060 0.000 2.162 142 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 142 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 142 G C 0.136 175.059 174.900 0.038 0.000 0.976 142 G CA 0.406 45.533 45.100 0.045 0.000 0.655 142 G HN 0.512 nan 8.290 nan 0.000 0.533 143 I N 0.570 121.162 120.570 0.035 0.000 2.352 143 I HA 0.285 4.454 4.170 -0.002 0.000 0.290 143 I C 1.155 177.298 176.117 0.043 0.000 1.036 143 I CA 0.198 61.525 61.300 0.045 0.000 1.336 143 I CB 1.255 39.287 38.000 0.053 0.000 1.407 143 I HN 0.160 nan 8.210 nan 0.000 0.497 144 Q N 3.751 123.584 119.800 0.055 0.000 2.093 144 Q HA 0.030 4.369 4.340 -0.002 0.000 0.217 144 Q C -0.005 176.041 176.000 0.077 0.000 0.785 144 Q CA -0.076 55.761 55.803 0.056 0.000 1.038 144 Q CB 0.726 29.486 28.738 0.036 0.000 1.190 144 Q HN 0.747 nan 8.270 nan 0.000 0.468 145 D N -0.405 120.051 120.400 0.093 0.000 2.402 145 D HA -0.014 4.625 4.640 -0.002 0.000 0.216 145 D C -0.156 176.203 176.300 0.099 0.000 1.128 145 D CA -0.374 53.674 54.000 0.080 0.000 0.833 145 D CB -0.101 40.728 40.800 0.048 0.000 0.971 145 D HN -0.003 nan 8.370 nan 0.000 0.503 146 F N 2.244 122.205 119.950 0.019 0.000 2.421 146 F HA 0.319 4.845 4.527 -0.002 0.000 0.358 146 F C 0.223 176.054 175.800 0.052 0.000 1.115 146 F CA -0.771 57.240 58.000 0.019 0.000 1.160 146 F CB 0.839 39.839 39.000 0.000 0.000 1.123 146 F HN -0.292 nan 8.300 nan 0.000 0.508 147 K N 5.583 126.021 120.400 0.064 0.000 2.221 147 K HA 0.706 5.025 4.320 -0.002 0.000 0.258 147 K C -1.891 174.890 176.600 0.302 0.000 0.944 147 K CA -0.691 55.733 56.287 0.228 0.000 0.823 147 K CB 1.581 34.257 32.500 0.293 0.000 1.113 147 K HN 0.478 nan 8.250 nan 0.000 0.431 148 V N 3.938 124.037 119.914 0.308 0.000 2.588 148 V HA 0.373 4.492 4.120 -0.002 0.000 0.304 148 V C -0.738 175.477 176.094 0.200 0.000 1.042 148 V CA -0.994 61.486 62.300 0.300 0.000 0.877 148 V CB 1.797 33.778 31.823 0.262 0.000 0.996 148 V HN 0.532 nan 8.190 nan 0.000 0.425 149 V N 5.128 125.169 119.914 0.212 0.000 2.384 149 V HA 0.550 4.669 4.120 -0.002 0.000 0.287 149 V C -0.278 175.871 176.094 0.092 0.000 1.020 149 V CA -0.546 61.807 62.300 0.089 0.000 0.850 149 V CB 1.888 33.730 31.823 0.033 0.000 0.987 149 V HN 0.646 nan 8.190 nan 0.000 0.436 150 V N 8.030 127.974 119.914 0.050 0.000 2.555 150 V HA 0.883 5.002 4.120 -0.002 0.000 0.302 150 V C -1.034 175.064 176.094 0.006 0.000 1.038 150 V CA -0.393 61.927 62.300 0.033 0.000 0.887 150 V CB 1.683 33.519 31.823 0.020 0.000 0.991 150 V HN 0.855 nan 8.190 nan 0.000 0.434 151 L N 3.634 124.852 121.223 -0.009 0.000 2.582 151 L HA 0.778 5.117 4.340 -0.002 0.000 0.257 151 L C -0.709 176.060 176.870 -0.169 0.000 0.974 151 L CA -0.431 54.384 54.840 -0.042 0.000 0.851 151 L CB 1.905 44.040 42.059 0.126 0.000 1.424 151 L HN 0.379 nan 8.230 nan 0.000 0.412 152 S N 0.564 116.023 115.700 -0.401 0.000 2.422 152 S HA 0.313 4.782 4.470 -0.002 0.000 0.308 152 S C 0.464 174.537 174.600 -0.879 0.000 1.097 152 S CA -0.335 57.311 58.200 -0.923 0.000 1.099 152 S CB 0.500 62.768 63.200 -1.553 0.000 0.976 152 S HN 0.828 nan 8.310 nan 0.000 0.471 153 Y N 2.174 122.142 120.300 -0.553 0.000 2.241 153 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 153 Y C 1.627 177.470 175.900 -0.095 0.000 1.166 153 Y CA 1.581 59.557 58.100 -0.206 0.000 1.203 153 Y CB -0.809 37.620 38.460 -0.051 0.000 0.977 153 Y HN 0.834 nan 8.280 nan 0.000 0.529 154 W N 1.002 121.782 121.300 -0.866 0.000 2.465 154 W HA 0.046 4.704 4.660 -0.002 0.000 0.268 154 W C 1.057 177.055 176.519 -0.869 0.000 1.242 154 W CA 0.651 57.350 57.345 -1.077 0.000 1.248 154 W CB -0.851 27.375 29.460 -2.056 0.000 1.118 154 W HN -0.051 nan 8.180 nan 0.000 0.587 155 D N 0.714 120.718 120.400 -0.661 0.000 2.351 155 D HA -0.139 4.500 4.640 -0.002 0.000 0.216 155 D C 1.200 177.421 176.300 -0.131 0.000 0.968 155 D CA 0.998 54.811 54.000 -0.311 0.000 0.899 155 D CB -0.550 40.042 40.800 -0.347 0.000 0.907 155 D HN 0.237 nan 8.370 nan 0.000 0.514 156 F N 0.219 120.112 119.950 -0.095 0.000 2.811 156 F HA 0.018 4.544 4.527 -0.002 0.000 0.301 156 F C 1.029 176.893 175.800 0.106 0.000 1.151 156 F CA 0.140 58.151 58.000 0.018 0.000 1.412 156 F CB 0.350 39.370 39.000 0.032 0.000 1.113 156 F HN -0.294 nan 8.300 nan 0.000 0.579 157 V N 2.118 122.214 119.914 0.303 0.000 2.258 157 V HA 0.121 4.240 4.120 -0.002 0.000 0.258 157 V C 0.565 176.825 176.094 0.277 0.000 1.121 157 V CA -0.070 62.447 62.300 0.362 0.000 0.942 157 V CB -0.039 32.138 31.823 0.589 0.000 1.170 157 V HN 0.386 nan 8.190 nan 0.000 0.487 158 K N 0.843 121.328 120.400 0.142 0.000 2.558 158 K HA 0.227 4.546 4.320 -0.002 0.000 0.215 158 K C 0.232 176.842 176.600 0.016 0.000 1.298 158 K CA -0.537 55.776 56.287 0.044 0.000 1.008 158 K CB 0.547 33.059 32.500 0.019 0.000 1.073 158 K HN 0.442 nan 8.250 nan 0.000 0.606 159 D N 3.265 123.696 120.400 0.051 0.000 2.412 159 D HA 0.065 4.704 4.640 -0.002 0.000 0.257 159 D C -1.561 174.757 176.300 0.030 0.000 1.217 159 D CA -1.611 52.414 54.000 0.041 0.000 0.897 159 D CB 1.386 42.223 40.800 0.062 0.000 1.132 159 D HN -0.070 nan 8.370 nan 0.000 0.493 160 P HA -0.236 nan 4.420 nan 0.000 0.216 160 P C 0.889 178.208 177.300 0.031 0.000 1.154 160 P CA 1.858 64.964 63.100 0.010 0.000 0.865 160 P CB 0.108 31.812 31.700 0.007 0.000 0.789 161 A N -1.022 121.820 122.820 0.037 0.000 1.933 161 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 161 A C 2.293 179.913 177.584 0.060 0.000 1.175 161 A CA 1.726 53.789 52.037 0.043 0.000 0.628 161 A CB -1.558 17.465 19.000 0.038 0.000 0.814 161 A HN 0.060 nan 8.150 nan 0.000 0.444 162 V N 0.388 120.346 119.914 0.073 0.000 2.379 162 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 162 V C 2.382 178.555 176.094 0.132 0.000 1.044 162 V CA 1.339 63.700 62.300 0.102 0.000 1.036 162 V CB -0.563 31.335 31.823 0.126 0.000 0.664 162 V HN 0.487 nan 8.190 nan 0.000 0.453 163 I N 0.235 120.873 120.570 0.113 0.000 2.226 163 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 163 I C 2.529 178.762 176.117 0.194 0.000 1.100 163 I CA 1.760 63.147 61.300 0.145 0.000 1.374 163 I CB -1.156 36.833 38.000 -0.019 0.000 1.057 163 I HN 0.473 nan 8.210 nan 0.000 0.413 164 Q N 0.706 120.576 119.800 0.116 0.000 2.084 164 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 164 Q C 2.241 178.298 176.000 0.094 0.000 0.978 164 Q CA 1.641 57.506 55.803 0.103 0.000 0.844 164 Q CB 0.058 28.835 28.738 0.065 0.000 0.898 164 Q HN 0.531 nan 8.270 nan 0.000 0.426 165 Q N -0.013 119.835 119.800 0.079 0.000 2.050 165 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 165 Q C 2.210 178.224 176.000 0.024 0.000 0.980 165 Q CA 1.651 57.483 55.803 0.050 0.000 0.840 165 Q CB -0.048 28.720 28.738 0.049 0.000 0.898 165 Q HN 0.425 nan 8.270 nan 0.000 0.424 166 L N -1.232 120.018 121.223 0.044 0.000 2.109 166 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 166 L C 0.321 176.969 176.870 -0.370 0.000 1.086 166 L CA 0.759 55.527 54.840 -0.120 0.000 0.760 166 L CB 0.100 42.162 42.059 0.006 0.000 0.910 166 L HN 0.224 nan 8.230 nan 0.000 0.437 167 Y N -0.751 119.604 120.300 0.093 0.000 2.658 167 Y HA 0.256 4.805 4.550 -0.002 0.000 0.362 167 Y C -1.592 174.341 175.900 0.056 0.000 1.017 167 Y CA -2.203 55.948 58.100 0.085 0.000 1.134 167 Y CB 0.090 38.629 38.460 0.132 0.000 1.144 167 Y HN -0.073 nan 8.280 nan 0.000 0.655 168 P HA -0.168 nan 4.420 nan 0.000 0.223 168 P C 0.391 177.739 177.300 0.081 0.000 1.144 168 P CA 1.527 64.675 63.100 0.080 0.000 0.783 168 P CB 0.611 32.335 31.700 0.039 0.000 0.771 169 E N -0.496 119.764 120.200 0.099 0.000 2.481 169 E HA 0.347 4.696 4.350 -0.002 0.000 0.198 169 E C 1.069 177.720 176.600 0.086 0.000 1.027 169 E CA 0.132 56.577 56.400 0.075 0.000 0.900 169 E CB 0.335 30.068 29.700 0.055 0.000 0.993 169 E HN 0.257 nan 8.360 nan 0.000 0.482 170 G N 1.717 110.600 108.800 0.137 0.000 2.841 170 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.684 170 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.684 170 G C -1.125 173.823 174.900 0.081 0.000 1.273 170 G CA -0.981 44.179 45.100 0.099 0.000 0.811 170 G HN 0.069 nan 8.290 nan 0.000 0.631 171 F N 2.877 122.694 119.950 -0.220 0.000 2.443 171 F HA 0.602 5.128 4.527 -0.002 0.000 0.353 171 F C 1.535 177.072 175.800 -0.438 0.000 1.101 171 F CA -1.036 56.616 58.000 -0.581 0.000 1.226 171 F CB 0.745 39.391 39.000 -0.590 0.000 1.140 171 F HN 0.374 nan 8.300 nan 0.000 0.557 172 L N 4.314 124.823 121.223 -1.190 0.000 2.354 172 L HA 0.350 4.689 4.340 -0.002 0.000 0.212 172 L C 0.920 177.164 176.870 -1.044 0.000 1.091 172 L CA 0.473 54.806 54.840 -0.845 0.000 0.828 172 L CB -0.874 40.870 42.059 -0.525 0.000 0.973 172 L HN 0.901 nan 8.230 nan 0.000 0.461 173 G N -1.826 105.768 108.800 -2.009 0.000 2.697 173 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.684 173 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.684 173 G C -0.541 173.847 174.900 -0.853 0.000 1.274 173 G CA -0.636 43.716 45.100 -1.245 0.000 0.806 173 G HN 0.173 nan 8.290 nan 0.000 0.644 174 W N 0.418 121.611 121.300 -0.177 0.000 2.374 174 W HA -0.034 4.625 4.660 -0.002 0.000 0.288 174 W C 2.548 178.841 176.519 -0.377 0.000 1.218 174 W CA 1.015 58.233 57.345 -0.212 0.000 1.245 174 W CB 0.089 29.515 29.460 -0.057 0.000 1.126 174 W HN 0.829 nan 8.180 nan 0.000 0.545 175 D N 1.500 121.809 120.400 -0.151 0.000 2.123 175 D HA -0.228 4.411 4.640 -0.002 0.000 0.196 175 D C 1.574 177.622 176.300 -0.420 0.000 0.992 175 D CA 1.819 55.497 54.000 -0.536 0.000 0.833 175 D CB -1.206 39.422 40.800 -0.287 0.000 0.954 175 D HN 0.433 nan 8.370 nan 0.000 0.455 176 I N -3.018 117.401 120.570 -0.252 0.000 3.861 176 I HA 0.215 4.384 4.170 -0.002 0.000 0.329 176 I C 0.465 176.528 176.117 -0.089 0.000 1.321 176 I CA -0.197 61.020 61.300 -0.139 0.000 1.126 176 I CB 0.058 38.004 38.000 -0.091 0.000 1.018 176 I HN -0.338 nan 8.210 nan 0.000 0.407 177 E N 2.281 122.416 120.200 -0.109 0.000 2.422 177 E HA 0.031 4.380 4.350 -0.002 0.000 0.267 177 E C -0.691 175.959 176.600 0.083 0.000 1.466 177 E CA 0.016 56.431 56.400 0.024 0.000 1.767 177 E CB -0.540 29.230 29.700 0.116 0.000 1.471 177 E HN 0.503 nan 8.360 nan 0.000 0.446 178 H N -0.511 118.536 119.070 -0.038 0.000 2.690 178 H HA 0.343 4.898 4.556 -0.002 0.000 0.289 178 H C 1.082 176.441 175.328 0.053 0.000 1.089 178 H CA 0.535 56.562 56.048 -0.036 0.000 1.299 178 H CB 0.386 30.062 29.762 -0.142 0.000 1.405 178 H HN 0.365 nan 8.280 nan 0.000 0.463 179 G N 3.350 112.047 108.800 -0.173 0.000 2.160 179 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.251 179 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.251 179 G C 0.657 175.658 174.900 0.169 0.000 1.008 179 G CA 0.458 45.553 45.100 -0.009 0.000 0.724 179 G HN 1.020 nan 8.290 nan 0.000 0.514 180 G N -1.338 107.559 108.800 0.161 0.000 2.695 180 G HA2 0.545 4.504 3.960 -0.002 0.000 0.213 180 G HA3 0.545 4.504 3.960 -0.002 0.000 0.213 180 G C 1.297 176.314 174.900 0.195 0.000 1.406 180 G CA 0.496 45.685 45.100 0.148 0.000 1.049 180 G HN 0.648 nan 8.290 nan 0.000 0.573 181 V N -0.298 119.733 119.914 0.194 0.000 2.287 181 V HA -0.141 3.978 4.120 -0.002 0.000 0.248 181 V C 2.302 178.544 176.094 0.246 0.000 1.053 181 V CA 2.205 64.603 62.300 0.164 0.000 1.027 181 V CB -0.835 31.040 31.823 0.088 0.000 0.646 181 V HN 0.516 nan 8.190 nan 0.000 0.447 182 F N 1.170 121.295 119.950 0.291 0.000 2.026 182 F HA -0.215 4.311 4.527 -0.002 0.000 0.296 182 F C 2.541 178.516 175.800 0.293 0.000 1.133 182 F CA 2.364 60.584 58.000 0.367 0.000 1.188 182 F CB -0.266 39.077 39.000 0.573 0.000 0.968 182 F HN 0.167 nan 8.300 nan 0.000 0.476 183 E N -0.748 119.723 120.200 0.452 0.000 2.072 183 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 183 E C 2.094 178.784 176.600 0.151 0.000 0.985 183 E CA 1.753 58.333 56.400 0.301 0.000 0.801 183 E CB -0.376 29.543 29.700 0.364 0.000 0.750 183 E HN 0.418 nan 8.360 nan 0.000 0.452 184 T N 0.611 115.270 114.554 0.174 0.000 2.821 184 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 184 T C 2.127 176.871 174.700 0.074 0.000 1.046 184 T CA 1.185 63.376 62.100 0.151 0.000 1.139 184 T CB -0.104 68.897 68.868 0.223 0.000 0.871 184 T HN 0.032 nan 8.240 nan 0.000 0.454 185 S N 1.247 116.967 115.700 0.032 0.000 2.368 185 S HA 0.083 4.552 4.470 -0.002 0.000 0.224 185 S C 2.018 176.588 174.600 -0.050 0.000 1.029 185 S CA 0.719 58.907 58.200 -0.020 0.000 0.988 185 S CB -0.411 62.760 63.200 -0.048 0.000 0.838 185 S HN 0.344 nan 8.310 nan 0.000 0.462 186 L N 0.849 122.020 121.223 -0.088 0.000 2.046 186 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 186 L C 2.538 179.391 176.870 -0.029 0.000 1.077 186 L CA 0.936 55.724 54.840 -0.086 0.000 0.747 186 L CB -0.408 41.589 42.059 -0.103 0.000 0.896 186 L HN 0.335 nan 8.230 nan 0.000 0.432 187 M N -0.694 118.921 119.600 0.026 0.000 2.175 187 M HA -0.179 4.300 4.480 -0.002 0.000 0.264 187 M C 2.313 178.633 176.300 0.034 0.000 1.063 187 M CA 1.632 56.975 55.300 0.072 0.000 1.119 187 M CB -0.844 31.805 32.600 0.081 0.000 1.377 187 M HN 0.267 nan 8.290 nan 0.000 0.415 188 L N -0.546 120.687 121.223 0.015 0.000 2.141 188 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 188 L C 2.575 179.424 176.870 -0.035 0.000 1.094 188 L CA 1.037 55.879 54.840 0.003 0.000 0.763 188 L CB -0.721 41.342 42.059 0.006 0.000 0.908 188 L HN 0.251 nan 8.230 nan 0.000 0.437 189 A N -0.612 122.172 122.820 -0.060 0.000 1.975 189 A HA 0.028 4.347 4.320 -0.002 0.000 0.215 189 A C 2.122 179.608 177.584 -0.163 0.000 1.170 189 A CA 0.853 52.836 52.037 -0.090 0.000 0.656 189 A CB -0.130 18.820 19.000 -0.082 0.000 0.821 189 A HN 0.337 nan 8.150 nan 0.000 0.449 190 L N -3.036 118.043 121.223 -0.239 0.000 2.286 190 L HA 0.152 4.491 4.340 -0.002 0.000 0.203 190 L C 0.059 176.427 176.870 -0.837 0.000 1.068 190 L CA 0.547 55.048 54.840 -0.564 0.000 0.811 190 L CB 0.230 41.893 42.059 -0.659 0.000 0.989 190 L HN 0.410 nan 8.230 nan 0.000 0.467 191 Y N -0.636 119.649 120.300 -0.024 0.000 2.490 191 Y HA 0.260 4.809 4.550 -0.002 0.000 0.346 191 Y C -1.769 174.120 175.900 -0.020 0.000 1.023 191 Y CA -2.333 55.752 58.100 -0.025 0.000 1.142 191 Y CB -0.140 38.299 38.460 -0.034 0.000 1.126 191 Y HN -0.074 nan 8.280 nan 0.000 0.647 192 P HA -0.190 nan 4.420 nan 0.000 0.217 192 P C 0.542 177.874 177.300 0.053 0.000 1.148 192 P CA 1.634 64.760 63.100 0.042 0.000 0.828 192 P CB 0.596 32.304 31.700 0.012 0.000 0.783 193 D N -0.275 120.162 120.400 0.062 0.000 2.310 193 D HA -0.039 4.600 4.640 -0.002 0.000 0.212 193 D C 1.681 178.005 176.300 0.041 0.000 0.965 193 D CA 0.738 54.767 54.000 0.047 0.000 0.879 193 D CB -0.428 40.400 40.800 0.045 0.000 0.921 193 D HN 0.299 nan 8.370 nan 0.000 0.510 194 L N 0.142 121.397 121.223 0.054 0.000 2.653 194 L HA 0.167 4.506 4.340 -0.002 0.000 0.231 194 L C -0.191 176.686 176.870 0.012 0.000 1.153 194 L CA -0.101 54.751 54.840 0.019 0.000 0.933 194 L CB 0.559 42.618 42.059 -0.001 0.000 1.175 194 L HN -0.250 nan 8.230 nan 0.000 0.473 195 V N -1.052 118.883 119.914 0.036 0.000 2.841 195 V HA 0.378 4.496 4.120 -0.002 0.000 0.310 195 V C -1.076 175.062 176.094 0.073 0.000 1.090 195 V CA -0.673 61.658 62.300 0.052 0.000 0.930 195 V CB 2.799 34.667 31.823 0.076 0.000 1.014 195 V HN -0.071 nan 8.190 nan 0.000 0.425 196 D N 3.191 123.658 120.400 0.111 0.000 2.363 196 D HA 0.317 4.956 4.640 -0.002 0.000 0.258 196 D C 0.558 176.939 176.300 0.134 0.000 1.259 196 D CA -0.405 53.656 54.000 0.102 0.000 0.921 196 D CB 1.576 42.428 40.800 0.087 0.000 1.201 196 D HN 0.265 nan 8.370 nan 0.000 0.524 197 L N 1.820 123.102 121.223 0.097 0.000 2.129 197 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 197 L C 1.794 178.676 176.870 0.021 0.000 1.087 197 L CA 1.347 56.215 54.840 0.047 0.000 0.757 197 L CB -0.265 41.803 42.059 0.015 0.000 0.896 197 L HN 0.363 nan 8.230 nan 0.000 0.434 198 D N -0.496 119.927 120.400 0.037 0.000 2.351 198 D HA -0.140 4.499 4.640 -0.002 0.000 0.216 198 D C 2.040 178.368 176.300 0.047 0.000 0.968 198 D CA 0.790 54.808 54.000 0.030 0.000 0.899 198 D CB -0.014 40.805 40.800 0.032 0.000 0.907 198 D HN 0.403 nan 8.370 nan 0.000 0.514 199 R N -0.058 120.491 120.500 0.082 0.000 2.334 199 R HA 0.131 4.470 4.340 -0.002 0.000 0.216 199 R C 0.349 176.716 176.300 0.112 0.000 0.905 199 R CA -0.144 56.032 56.100 0.127 0.000 1.064 199 R CB 0.846 31.254 30.300 0.179 0.000 1.046 199 R HN -0.058 nan 8.270 nan 0.000 0.508 200 V N 2.191 122.097 119.914 -0.012 0.000 2.599 200 V HA -0.030 4.089 4.120 -0.002 0.000 0.300 200 V C 0.389 176.417 176.094 -0.111 0.000 1.034 200 V CA 0.315 62.496 62.300 -0.198 0.000 1.115 200 V CB 1.339 32.953 31.823 -0.348 0.000 0.934 200 V HN -0.078 nan 8.190 nan 0.000 0.485 201 V N 4.479 124.322 119.914 -0.118 0.000 2.348 201 V HA 0.165 4.284 4.120 -0.002 0.000 0.270 201 V C 0.277 176.291 176.094 -0.132 0.000 1.037 201 V CA -0.439 61.823 62.300 -0.065 0.000 0.872 201 V CB 1.316 33.117 31.823 -0.037 0.000 1.002 201 V HN 0.941 nan 8.190 nan 0.000 0.464 202 D N 4.490 124.819 120.400 -0.119 0.000 2.508 202 D HA 0.196 4.835 4.640 -0.002 0.000 0.224 202 D C 0.204 176.431 176.300 -0.121 0.000 1.171 202 D CA -0.141 53.755 54.000 -0.173 0.000 1.006 202 D CB -0.126 40.608 40.800 -0.110 0.000 1.073 202 D HN 0.802 nan 8.370 nan 0.000 0.513 203 H N 0.681 119.716 119.070 -0.057 0.000 2.595 203 H HA 0.682 5.237 4.556 -0.002 0.000 0.346 203 H C -2.465 172.831 175.328 -0.053 0.000 1.181 203 H CA -2.318 53.699 56.048 -0.051 0.000 1.242 203 H CB -0.021 29.709 29.762 -0.052 0.000 1.652 203 H HN 0.016 nan 8.280 nan 0.000 0.548 204 P HA 0.168 nan 4.420 nan 0.000 0.272 204 P C -2.568 174.810 177.300 0.130 0.000 1.230 204 P CA -1.307 61.830 63.100 0.062 0.000 0.788 204 P CB -0.029 31.680 31.700 0.016 0.000 0.949 205 P HA 0.035 nan 4.420 nan 0.000 0.265 205 P C -0.242 177.043 177.300 -0.025 0.000 1.187 205 P CA 0.465 63.574 63.100 0.014 0.000 0.766 205 P CB 0.075 31.744 31.700 -0.052 0.000 0.820 206 A N 2.967 125.769 122.820 -0.031 0.000 2.425 206 A HA 0.510 4.829 4.320 -0.002 0.000 0.249 206 A C 0.483 177.895 177.584 -0.286 0.000 1.084 206 A CA 0.308 52.223 52.037 -0.204 0.000 0.781 206 A CB -0.324 18.604 19.000 -0.122 0.000 1.019 206 A HN 0.597 nan 8.150 nan 0.000 0.490 207 T N -0.699 113.533 114.554 -0.537 0.000 2.900 207 T HA 0.798 5.147 4.350 -0.002 0.000 0.295 207 T C -0.734 173.523 174.700 -0.738 0.000 1.044 207 T CA -0.519 61.339 62.100 -0.404 0.000 0.995 207 T CB 0.972 69.699 68.868 -0.234 0.000 1.072 207 T HN 0.400 nan 8.240 nan 0.000 0.473 208 F N 0.874 120.745 119.950 -0.130 0.000 2.626 208 F HA 0.686 5.212 4.527 -0.002 0.000 0.311 208 F C -2.059 173.615 175.800 -0.211 0.000 1.088 208 F CA -1.899 55.994 58.000 -0.179 0.000 0.949 208 F CB 1.258 40.143 39.000 -0.191 0.000 1.322 208 F HN 0.542 nan 8.300 nan 0.000 0.461 209 P HA 0.260 nan 4.420 nan 0.000 0.275 209 P C -2.567 174.589 177.300 -0.241 0.000 1.266 209 P CA -1.423 61.524 63.100 -0.256 0.000 0.793 209 P CB 0.252 31.616 31.700 -0.560 0.000 1.074 210 P HA 0.103 nan 4.420 nan 0.000 0.271 210 P C -0.845 176.527 177.300 0.121 0.000 1.535 210 P CA 0.455 63.573 63.100 0.030 0.000 0.820 210 P CB -0.929 30.827 31.700 0.094 0.000 1.606 211 Y N -3.723 116.591 120.300 0.022 0.000 2.689 211 Y HA 0.701 5.250 4.550 -0.002 0.000 0.333 211 Y C -1.332 174.551 175.900 -0.027 0.000 1.208 211 Y CA -1.784 56.322 58.100 0.010 0.000 1.055 211 Y CB 0.564 39.033 38.460 0.015 0.000 1.304 211 Y HN -0.341 nan 8.280 nan 0.000 0.455 212 D N 0.321 120.840 120.400 0.198 0.000 2.433 212 D HA 0.713 5.352 4.640 -0.002 0.000 0.236 212 D C -1.444 174.852 176.300 -0.007 0.000 1.026 212 D CA -0.510 53.469 54.000 -0.034 0.000 0.884 212 D CB 2.612 43.355 40.800 -0.094 0.000 1.384 212 D HN 0.560 nan 8.370 nan 0.000 0.477 213 V N 2.124 121.871 119.914 -0.278 0.000 2.656 213 V HA 0.587 4.706 4.120 -0.002 0.000 0.307 213 V C -1.091 174.694 176.094 -0.515 0.000 1.051 213 V CA -0.697 61.488 62.300 -0.192 0.000 0.893 213 V CB 1.191 33.000 31.823 -0.024 0.000 0.999 213 V HN 0.435 nan 8.190 nan 0.000 0.426 214 F N 2.652 122.634 119.950 0.053 0.000 2.569 214 F HA 0.676 5.202 4.527 -0.001 0.000 0.312 214 F C -1.900 173.915 175.800 0.026 0.000 1.109 214 F CA -2.024 55.997 58.000 0.036 0.000 0.919 214 F CB 1.220 40.246 39.000 0.044 0.000 1.211 214 F HN 0.355 nan 8.300 nan 0.000 0.446 215 P HA 0.124 nan 4.420 nan 0.000 0.267 215 P C -0.678 176.653 177.300 0.051 0.000 1.200 215 P CA -0.380 62.818 63.100 0.163 0.000 0.772 215 P CB 0.639 32.389 31.700 0.083 0.000 0.855 216 V N 2.260 122.198 119.914 0.041 0.000 2.617 216 V HA -0.018 4.101 4.120 -0.002 0.000 0.304 216 V C 0.022 176.004 176.094 -0.187 0.000 1.040 216 V CA 0.144 62.369 62.300 -0.124 0.000 1.149 216 V CB 0.378 32.164 31.823 -0.063 0.000 0.914 216 V HN 0.538 nan 8.190 nan 0.000 0.487 217 D N 7.796 128.083 120.400 -0.188 0.000 2.396 217 D HA 0.411 5.050 4.640 -0.002 0.000 0.225 217 D C -1.652 174.516 176.300 -0.221 0.000 1.121 217 D CA -2.234 51.667 54.000 -0.166 0.000 0.853 217 D CB 1.898 42.648 40.800 -0.083 0.000 1.043 217 D HN 0.352 nan 8.370 nan 0.000 0.500 218 P HA -0.159 nan 4.420 nan 0.000 0.217 218 P C 0.983 178.251 177.300 -0.054 0.000 1.148 218 P CA 1.311 64.233 63.100 -0.298 0.000 0.828 218 P CB 0.244 31.802 31.700 -0.237 0.000 0.783 219 A N -0.023 122.763 122.820 -0.056 0.000 2.070 219 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 219 A C 1.928 179.507 177.584 -0.008 0.000 1.159 219 A CA 1.195 53.218 52.037 -0.023 0.000 0.656 219 A CB -0.876 18.106 19.000 -0.030 0.000 0.800 219 A HN 0.203 nan 8.150 nan 0.000 0.453 220 R N -0.433 120.073 120.500 0.011 0.000 2.320 220 R HA 0.097 4.436 4.340 -0.002 0.000 0.211 220 R C -0.470 175.902 176.300 0.120 0.000 0.931 220 R CA 0.382 56.507 56.100 0.042 0.000 1.071 220 R CB -0.121 30.234 30.300 0.092 0.000 1.025 220 R HN 0.280 nan 8.270 nan 0.000 0.495 221 T N 1.982 116.620 114.554 0.140 0.000 2.856 221 T HA 0.319 4.668 4.350 -0.002 0.000 0.283 221 T C -2.561 172.195 174.700 0.093 0.000 1.008 221 T CA -1.720 60.505 62.100 0.208 0.000 0.997 221 T CB 2.350 71.450 68.868 0.387 0.000 0.992 221 T HN -0.191 nan 8.240 nan 0.000 0.454 222 P HA 0.151 nan 4.420 nan 0.000 0.264 222 P C 0.580 177.886 177.300 0.010 0.000 1.193 222 P CA -0.062 62.928 63.100 -0.184 0.000 0.763 222 P CB 0.389 31.735 31.700 -0.589 0.000 0.810 223 A N 6.481 129.312 122.820 0.019 0.000 1.958 223 A HA -0.180 4.139 4.320 -0.002 0.000 0.221 223 A C -0.357 177.356 177.584 0.215 0.000 1.178 223 A CA 1.905 54.017 52.037 0.124 0.000 0.642 223 A CB -2.370 16.680 19.000 0.084 0.000 0.816 223 A HN 0.516 nan 8.150 nan 0.000 0.453 224 P HA 0.100 nan 4.420 nan 0.000 0.223 224 P C 1.118 178.482 177.300 0.107 0.000 1.151 224 P CA 1.623 64.664 63.100 -0.099 0.000 0.787 224 P CB -0.004 31.526 31.700 -0.282 0.000 0.788 225 G N -1.889 106.976 108.800 0.108 0.000 2.232 225 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.226 225 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.226 225 G C 0.483 175.342 174.900 -0.068 0.000 0.996 225 G CA 0.258 45.229 45.100 -0.215 0.000 0.626 225 G HN 0.510 nan 8.290 nan 0.000 0.509 226 T N -0.387 114.206 114.554 0.066 0.000 2.868 226 T HA 0.683 5.032 4.350 -0.002 0.000 0.292 226 T C 1.399 176.227 174.700 0.213 0.000 1.028 226 T CA -0.060 62.135 62.100 0.158 0.000 1.059 226 T CB 1.754 70.761 68.868 0.232 0.000 0.991 226 T HN 0.286 nan 8.240 nan 0.000 0.531 227 L N 0.726 122.076 121.223 0.212 0.000 2.664 227 L HA 0.270 4.609 4.340 -0.002 0.000 0.233 227 L C 0.817 177.822 176.870 0.225 0.000 1.113 227 L CA -0.205 54.750 54.840 0.192 0.000 0.896 227 L CB 0.110 42.247 42.059 0.130 0.000 1.163 227 L HN 0.959 nan 8.230 nan 0.000 0.497 228 S N -2.273 113.543 115.700 0.194 0.000 2.547 228 S HA 0.313 4.782 4.470 -0.002 0.000 0.270 228 S C -0.644 173.870 174.600 -0.143 0.000 1.150 228 S CA -0.661 57.559 58.200 0.034 0.000 0.850 228 S CB 1.954 65.157 63.200 0.006 0.000 1.118 228 S HN -0.053 nan 8.310 nan 0.000 0.461 229 S N 0.627 116.149 115.700 -0.297 0.000 2.548 229 S HA 0.541 5.010 4.470 -0.002 0.000 0.277 229 S C 0.913 175.413 174.600 -0.167 0.000 1.315 229 S CA -0.071 57.931 58.200 -0.329 0.000 1.050 229 S CB 0.446 63.442 63.200 -0.339 0.000 0.918 229 S HN 1.475 nan 8.310 nan 0.000 0.497 230 A N 4.743 127.442 122.820 -0.201 0.000 2.415 230 A HA 0.240 4.559 4.320 -0.002 0.000 0.248 230 A C 1.781 179.280 177.584 -0.140 0.000 1.299 230 A CA -0.081 51.879 52.037 -0.129 0.000 0.899 230 A CB -0.320 18.601 19.000 -0.132 0.000 0.997 230 A HN 0.960 nan 8.150 nan 0.000 0.506 231 K N 0.604 120.912 120.400 -0.153 0.000 2.089 231 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 231 K C 1.606 178.160 176.600 -0.077 0.000 1.048 231 K CA 2.087 58.304 56.287 -0.117 0.000 0.926 231 K CB -0.196 32.239 32.500 -0.107 0.000 0.714 231 K HN 0.547 nan 8.250 nan 0.000 0.448 232 T N -1.945 112.568 114.554 -0.067 0.000 3.188 232 T HA 0.373 4.722 4.350 -0.002 0.000 0.250 232 T C 0.368 175.034 174.700 -0.057 0.000 1.077 232 T CA -0.084 61.981 62.100 -0.057 0.000 0.967 232 T CB 0.223 69.056 68.868 -0.058 0.000 1.006 232 T HN 0.265 nan 8.240 nan 0.000 0.552 233 A N 1.811 124.604 122.820 -0.045 0.000 2.445 233 A HA 0.603 4.922 4.320 -0.002 0.000 0.242 233 A C 0.652 178.222 177.584 -0.025 0.000 1.075 233 A CA -0.200 51.821 52.037 -0.027 0.000 0.777 233 A CB 0.096 19.101 19.000 0.009 0.000 1.013 233 A HN 0.954 nan 8.150 nan 0.000 0.493 234 S N 0.827 116.511 115.700 -0.027 0.000 2.596 234 S HA 0.508 4.976 4.470 -0.002 0.000 0.270 234 S C 0.520 175.105 174.600 -0.025 0.000 1.155 234 S CA -0.290 57.895 58.200 -0.024 0.000 0.827 234 S CB 1.341 64.524 63.200 -0.029 0.000 1.130 234 S HN 0.887 nan 8.310 nan 0.000 0.467 235 R N 0.667 121.154 120.500 -0.022 0.000 2.092 235 R HA -0.039 4.300 4.340 -0.002 0.000 0.231 235 R C 1.899 178.181 176.300 -0.030 0.000 1.119 235 R CA 1.800 57.884 56.100 -0.027 0.000 0.970 235 R CB -0.428 29.857 30.300 -0.025 0.000 0.864 235 R HN 0.872 nan 8.270 nan 0.000 0.440 236 E N 0.589 120.774 120.200 -0.025 0.000 2.058 236 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 236 E C 1.702 178.289 176.600 -0.022 0.000 0.997 236 E CA 1.531 57.918 56.400 -0.021 0.000 0.801 236 E CB 0.134 29.823 29.700 -0.018 0.000 0.746 236 E HN 0.331 nan 8.360 nan 0.000 0.450 237 K N -0.552 119.830 120.400 -0.030 0.000 2.097 237 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 237 K C 2.145 178.725 176.600 -0.034 0.000 1.049 237 K CA 1.020 57.288 56.287 -0.033 0.000 0.933 237 K CB -0.248 32.218 32.500 -0.058 0.000 0.717 237 K HN 0.192 nan 8.250 nan 0.000 0.442 238 G N 1.565 110.336 108.800 -0.048 0.000 2.418 238 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 238 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 238 G C 1.306 176.176 174.900 -0.050 0.000 1.158 238 G CA 0.562 45.621 45.100 -0.067 0.000 0.771 238 G HN 0.185 nan 8.290 nan 0.000 0.545 239 E N -0.005 120.174 120.200 -0.035 0.000 2.150 239 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 239 E C 2.454 179.053 176.600 -0.003 0.000 0.985 239 E CA 0.476 56.861 56.400 -0.025 0.000 0.814 239 E CB -0.276 29.410 29.700 -0.024 0.000 0.752 239 E HN 0.419 nan 8.360 nan 0.000 0.466 240 L N 0.925 122.153 121.223 0.008 0.000 2.044 240 L HA -0.065 4.274 4.340 -0.002 0.000 0.205 240 L C 2.173 179.082 176.870 0.065 0.000 1.075 240 L CA 1.332 56.194 54.840 0.036 0.000 0.747 240 L CB -0.559 41.525 42.059 0.042 0.000 0.903 240 L HN -0.000 nan 8.230 nan 0.000 0.435 241 I N -0.865 119.743 120.570 0.063 0.000 2.163 241 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 241 I C 2.427 178.607 176.117 0.105 0.000 1.085 241 I CA 1.397 62.764 61.300 0.111 0.000 1.347 241 I CB -0.462 37.529 38.000 -0.015 0.000 1.044 241 I HN 0.344 nan 8.210 nan 0.000 0.408 242 L N 1.078 122.322 121.223 0.035 0.000 2.012 242 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 242 L C 2.468 179.359 176.870 0.034 0.000 1.073 242 L CA 2.087 56.940 54.840 0.021 0.000 0.748 242 L CB -0.699 41.345 42.059 -0.024 0.000 0.891 242 L HN 0.195 nan 8.230 nan 0.000 0.431 243 E N -0.783 119.436 120.200 0.033 0.000 2.077 243 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 243 E C 2.093 178.727 176.600 0.058 0.000 0.989 243 E CA 1.822 58.241 56.400 0.033 0.000 0.800 243 E CB -0.496 29.221 29.700 0.029 0.000 0.746 243 E HN 0.339 nan 8.360 nan 0.000 0.452 244 V N -0.100 119.871 119.914 0.094 0.000 2.287 244 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 244 V C 2.592 178.775 176.094 0.148 0.000 1.053 244 V CA 1.867 64.247 62.300 0.133 0.000 1.027 244 V CB -0.603 31.328 31.823 0.180 0.000 0.646 244 V HN 0.456 nan 8.190 nan 0.000 0.447 245 C N -0.728 118.666 119.300 0.157 0.000 2.436 245 C HA -0.099 4.360 4.460 -0.002 0.000 0.277 245 C C 2.747 177.716 174.990 -0.035 0.000 1.241 245 C CA 0.880 59.969 59.018 0.118 0.000 1.721 245 C CB -0.839 27.024 27.740 0.205 0.000 2.043 245 C HN 0.438 nan 8.230 nan 0.000 0.472 246 V N 0.677 120.580 119.914 -0.019 0.000 2.287 246 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 246 V C 2.525 178.586 176.094 -0.055 0.000 1.053 246 V CA 2.330 64.596 62.300 -0.058 0.000 1.027 246 V CB -0.860 30.941 31.823 -0.036 0.000 0.646 246 V HN 0.520 nan 8.190 nan 0.000 0.447 247 Q N 0.814 120.608 119.800 -0.009 0.000 2.046 247 Q HA -0.079 4.260 4.340 -0.002 0.000 0.200 247 Q C 2.209 178.221 176.000 0.019 0.000 0.975 247 Q CA 2.221 58.029 55.803 0.009 0.000 0.836 247 Q CB -1.024 27.735 28.738 0.035 0.000 0.896 247 Q HN 0.547 nan 8.270 nan 0.000 0.428 248 G N 0.340 109.174 108.800 0.057 0.000 2.418 248 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 248 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 248 G C 1.449 176.344 174.900 -0.009 0.000 1.158 248 G CA 1.000 46.202 45.100 0.170 0.000 0.771 248 G HN 0.417 nan 8.290 nan 0.000 0.545 249 I N 1.272 121.586 120.570 -0.427 0.000 2.353 249 I HA -0.089 4.080 4.170 -0.002 0.000 0.248 249 I C 3.265 179.260 176.117 -0.204 0.000 1.119 249 I CA 0.793 61.731 61.300 -0.602 0.000 1.417 249 I CB -0.180 37.419 38.000 -0.669 0.000 1.078 249 I HN 0.232 nan 8.210 nan 0.000 0.421 250 A N 0.669 123.414 122.820 -0.123 0.000 1.908 250 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 250 A C 1.956 179.530 177.584 -0.017 0.000 1.181 250 A CA 2.090 54.093 52.037 -0.056 0.000 0.627 250 A CB -0.552 18.423 19.000 -0.042 0.000 0.818 250 A HN 0.340 nan 8.150 nan 0.000 0.445 251 D N -0.015 120.387 120.400 0.004 0.000 2.117 251 D HA -0.017 4.622 4.640 -0.002 0.000 0.198 251 D C 2.266 178.590 176.300 0.039 0.000 0.982 251 D CA 1.477 55.495 54.000 0.030 0.000 0.828 251 D CB -0.477 40.354 40.800 0.052 0.000 0.967 251 D HN 0.417 nan 8.370 nan 0.000 0.464 252 A N 0.904 123.769 122.820 0.075 0.000 1.902 252 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 252 A C 2.374 179.958 177.584 0.000 0.000 1.181 252 A CA 0.901 52.989 52.037 0.086 0.000 0.623 252 A CB -0.699 18.453 19.000 0.254 0.000 0.818 252 A HN 0.191 nan 8.150 nan 0.000 0.443 253 I N -1.164 119.406 120.570 0.001 0.000 2.315 253 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 253 I C 2.739 178.876 176.117 0.034 0.000 1.117 253 I CA 1.269 62.581 61.300 0.020 0.000 1.404 253 I CB -0.352 37.698 38.000 0.084 0.000 1.071 253 I HN 0.276 nan 8.210 nan 0.000 0.419 254 R N 0.449 120.966 120.500 0.027 0.000 2.096 254 R HA -0.209 4.130 4.340 -0.002 0.000 0.235 254 R C 2.238 178.540 176.300 0.005 0.000 1.127 254 R CA 1.384 57.502 56.100 0.030 0.000 0.968 254 R CB -0.195 30.116 30.300 0.017 0.000 0.861 254 R HN 0.232 nan 8.270 nan 0.000 0.440 255 E N 0.808 120.994 120.200 -0.023 0.000 2.072 255 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 255 E C 1.521 178.060 176.600 -0.101 0.000 0.985 255 E CA 1.363 57.737 56.400 -0.044 0.000 0.801 255 E CB 0.132 29.810 29.700 -0.036 0.000 0.750 255 E HN 0.156 nan 8.360 nan 0.000 0.452 256 E N -0.858 119.219 120.200 -0.205 0.000 2.230 256 E HA -0.029 4.320 4.350 -0.002 0.000 0.192 256 E C -0.122 176.181 176.600 -0.495 0.000 0.987 256 E CA 0.459 56.603 56.400 -0.427 0.000 0.841 256 E CB 0.122 29.411 29.700 -0.684 0.000 0.783 256 E HN 0.229 nan 8.360 nan 0.000 0.481 257 F N 1.731 121.666 119.950 -0.025 0.000 2.523 257 F HA 0.295 4.821 4.527 -0.002 0.000 0.322 257 F C -2.114 173.665 175.800 -0.035 0.000 1.361 257 F CA -3.098 54.878 58.000 -0.039 0.000 1.151 257 F CB 0.837 39.806 39.000 -0.052 0.000 1.391 257 F HN -0.186 nan 8.300 nan 0.000 0.566 258 P HA 0.320 nan 4.420 nan 0.000 0.276 258 P C -2.153 175.175 177.300 0.047 0.000 1.252 258 P CA -0.986 62.149 63.100 0.059 0.000 0.802 258 P CB 0.588 32.304 31.700 0.027 0.000 1.035 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.105 63.100 0.009 0.000 0.800 259 P CB 0.000 31.701 31.700 0.002 0.000 0.726