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 2fzv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRLRHLSDPD SLPALDKSFA IERPALGLAP DAPPVRILLL YGSLRARSFS DATA SEQUENCE RLAVEEAARL LQFFGAETRI FDPSDLPLPD QVQSDDHPAV KELRALSEWS DATA SEQUENCE EGQVWCSPER HGQITSVMKA QIDHLPXXXX XXRPTQGRTL AVMQVSGGSQ DATA SEQUENCE SFNAVNTLRL LGRWMRMFTI PNQSSIAKAF QEFDAAGRMK PSPYYDRIAD DATA SEQUENCE VMEELVRFTA LVRPHREALT DRYSERKAAG HVIDEATDLS SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 R N 3.139 123.631 120.500 -0.014 0.000 4.792 2 R HA 0.421 4.765 4.340 0.007 0.000 0.205 2 R C -1.223 175.020 176.300 -0.095 0.000 1.875 2 R CA 0.217 56.260 56.100 -0.094 0.000 1.588 2 R CB -0.716 29.492 30.300 -0.154 0.000 1.401 2 R HN 0.388 nan 8.270 nan 0.000 0.834 3 L N 1.117 122.317 121.223 -0.038 0.000 2.365 3 L HA 0.512 4.856 4.340 0.007 0.000 0.273 3 L C 0.176 177.060 176.870 0.023 0.000 1.000 3 L CA -1.297 53.545 54.840 0.003 0.000 0.819 3 L CB 1.793 43.857 42.059 0.009 0.000 1.284 3 L HN 0.114 nan 8.230 nan 0.000 0.418 4 R N 0.643 121.176 120.500 0.056 0.000 2.390 4 R HA 0.201 4.545 4.340 0.007 0.000 0.291 4 R C -0.477 175.877 176.300 0.090 0.000 1.070 4 R CA -0.657 55.488 56.100 0.075 0.000 1.014 4 R CB 0.620 30.979 30.300 0.098 0.000 1.007 4 R HN 0.481 nan 8.270 nan 0.000 0.466 5 H N 1.935 121.007 119.070 0.004 0.000 2.742 5 H HA 0.155 4.713 4.556 0.003 0.000 0.302 5 H C -0.703 174.633 175.328 0.012 0.000 1.069 5 H CA -0.476 55.576 56.048 0.006 0.000 1.446 5 H CB 0.560 30.322 29.762 -0.001 0.000 1.462 5 H HN 0.244 nan 8.280 nan 0.000 0.499 6 L N 5.960 126.912 121.223 -0.452 0.000 2.302 6 L HA 0.242 4.586 4.340 0.007 0.000 0.285 6 L C -0.197 176.405 176.870 -0.447 0.000 1.090 6 L CA -0.084 54.567 54.840 -0.314 0.000 0.866 6 L CB -0.348 41.622 42.059 -0.149 0.000 1.244 6 L HN 0.780 nan 8.230 nan 0.000 0.435 7 S N 2.572 118.117 115.700 -0.259 0.000 2.576 7 S HA 0.191 4.665 4.470 0.007 0.000 0.276 7 S C 0.023 174.590 174.600 -0.054 0.000 1.339 7 S CA -0.541 57.594 58.200 -0.107 0.000 1.039 7 S CB 0.498 63.713 63.200 0.025 0.000 0.902 7 S HN 0.677 nan 8.310 nan 0.000 0.516 8 D N 2.009 122.401 120.400 -0.014 0.000 2.810 8 D HA -0.100 4.544 4.640 0.007 0.000 0.224 8 D C -1.524 174.772 176.300 -0.008 0.000 1.222 8 D CA 0.651 54.651 54.000 0.000 0.000 0.698 8 D CB -0.705 40.100 40.800 0.010 0.000 0.961 8 D HN 0.548 nan 8.370 nan 0.000 0.403 9 P HA -0.114 nan 4.420 nan 0.000 0.221 9 P C 0.807 178.120 177.300 0.021 0.000 1.150 9 P CA 0.881 63.977 63.100 -0.006 0.000 0.800 9 P CB 0.456 32.147 31.700 -0.015 0.000 0.787 10 D N -0.871 119.545 120.400 0.027 0.000 2.350 10 D HA 0.015 4.659 4.640 0.007 0.000 0.213 10 D C 0.514 176.826 176.300 0.020 0.000 1.031 10 D CA 0.474 54.500 54.000 0.043 0.000 0.861 10 D CB 0.005 40.836 40.800 0.053 0.000 0.926 10 D HN 0.072 nan 8.370 nan 0.000 0.520 11 S N 0.753 116.456 115.700 0.005 0.000 2.400 11 S HA 0.311 4.785 4.470 0.007 0.000 0.295 11 S C -0.028 174.553 174.600 -0.032 0.000 1.113 11 S CA -0.424 57.768 58.200 -0.013 0.000 1.064 11 S CB -0.294 62.902 63.200 -0.007 0.000 0.990 11 S HN 0.057 nan 8.310 nan 0.000 0.502 12 L N 8.243 129.425 121.223 -0.067 0.000 2.637 12 L HA 0.365 4.709 4.340 0.007 0.000 0.241 12 L C -1.491 175.297 176.870 -0.138 0.000 1.398 12 L CA -1.183 53.596 54.840 -0.102 0.000 0.895 12 L CB 1.385 43.334 42.059 -0.183 0.000 1.183 12 L HN 0.478 nan 8.230 nan 0.000 0.497 13 P HA -0.070 nan 4.420 nan 0.000 0.225 13 P C 1.137 178.306 177.300 -0.218 0.000 1.156 13 P CA 0.662 63.673 63.100 -0.148 0.000 0.787 13 P CB 0.524 32.151 31.700 -0.121 0.000 0.802 14 A N -0.882 121.697 122.820 -0.401 0.000 2.251 14 A HA 0.179 4.503 4.320 0.007 0.000 0.209 14 A C 0.850 178.205 177.584 -0.382 0.000 1.187 14 A CA -0.036 51.645 52.037 -0.593 0.000 0.823 14 A CB -0.718 17.544 19.000 -1.231 0.000 0.846 14 A HN 0.209 nan 8.150 nan 0.000 0.486 15 L N 0.136 121.265 121.223 -0.156 0.000 2.295 15 L HA 0.448 4.792 4.340 0.007 0.000 0.285 15 L C -0.887 175.986 176.870 0.005 0.000 1.035 15 L CA -0.486 54.382 54.840 0.045 0.000 0.806 15 L CB 1.397 43.448 42.059 -0.013 0.000 1.214 15 L HN 0.068 nan 8.230 nan 0.000 0.426 16 D N 3.858 124.318 120.400 0.100 0.000 2.441 16 D HA 0.125 4.769 4.640 0.007 0.000 0.221 16 D C 0.587 176.970 176.300 0.138 0.000 1.156 16 D CA -0.023 54.064 54.000 0.146 0.000 0.896 16 D CB 0.868 41.860 40.800 0.321 0.000 1.028 16 D HN 0.557 nan 8.370 nan 0.000 0.509 17 K N 0.793 121.218 120.400 0.041 0.000 2.442 17 K HA -0.083 4.241 4.320 0.007 0.000 0.198 17 K C 1.798 178.422 176.600 0.040 0.000 1.042 17 K CA 0.580 56.906 56.287 0.065 0.000 0.958 17 K CB 0.192 32.727 32.500 0.057 0.000 0.766 17 K HN 0.322 nan 8.250 nan 0.000 0.474 18 S N -0.229 115.412 115.700 -0.098 0.000 2.481 18 S HA -0.052 4.422 4.470 0.007 0.000 0.231 18 S C 1.339 175.666 174.600 -0.455 0.000 0.996 18 S CA 0.587 58.593 58.200 -0.322 0.000 0.942 18 S CB -0.151 62.731 63.200 -0.531 0.000 0.768 18 S HN 0.203 nan 8.310 nan 0.000 0.520 19 F N 1.350 121.347 119.950 0.079 0.000 2.752 19 F HA 0.564 5.095 4.527 0.006 0.000 0.310 19 F C 1.238 177.112 175.800 0.124 0.000 1.097 19 F CA -0.583 57.467 58.000 0.082 0.000 1.238 19 F CB -0.160 38.878 39.000 0.064 0.000 1.061 19 F HN 0.205 nan 8.300 nan 0.000 0.591 20 A N 1.852 124.866 122.820 0.325 0.000 2.354 20 A HA 0.462 4.786 4.320 0.007 0.000 0.281 20 A C 0.047 177.872 177.584 0.401 0.000 1.174 20 A CA -0.290 51.986 52.037 0.397 0.000 0.828 20 A CB -0.551 18.700 19.000 0.419 0.000 1.099 20 A HN 0.251 nan 8.150 nan 0.000 0.516 21 I N 2.881 123.646 120.570 0.326 0.000 2.436 21 I HA 0.008 4.182 4.170 0.007 0.000 0.289 21 I C 1.517 177.794 176.117 0.267 0.000 1.083 21 I CA 0.102 61.526 61.300 0.205 0.000 1.372 21 I CB 0.957 39.002 38.000 0.075 0.000 1.408 21 I HN 1.011 nan 8.210 nan 0.000 0.516 22 E N 5.799 126.079 120.200 0.133 0.000 2.077 22 E HA -0.129 4.225 4.350 0.007 0.000 0.193 22 E C 0.410 176.980 176.600 -0.049 0.000 0.989 22 E CA 1.072 57.397 56.400 -0.124 0.000 0.800 22 E CB 0.412 29.988 29.700 -0.208 0.000 0.746 22 E HN 0.395 nan 8.360 nan 0.000 0.452 23 R N 0.227 120.717 120.500 -0.016 0.000 2.396 23 R HA 0.192 4.537 4.340 0.007 0.000 0.292 23 R C -2.174 174.102 176.300 -0.041 0.000 1.240 23 R CA -1.938 54.149 56.100 -0.022 0.000 1.270 23 R CB 0.986 31.267 30.300 -0.032 0.000 1.108 23 R HN 0.166 nan 8.270 nan 0.000 0.573 24 P HA -0.061 nan 4.420 nan 0.000 0.218 24 P C 0.946 178.190 177.300 -0.093 0.000 1.149 24 P CA 0.856 63.867 63.100 -0.149 0.000 0.817 24 P CB 0.417 31.921 31.700 -0.327 0.000 0.785 25 A N -1.015 121.763 122.820 -0.070 0.000 2.169 25 A HA 0.035 4.359 4.320 0.007 0.000 0.212 25 A C 0.940 178.499 177.584 -0.042 0.000 1.153 25 A CA -0.106 51.899 52.037 -0.053 0.000 0.756 25 A CB -1.200 17.771 19.000 -0.048 0.000 0.813 25 A HN 0.145 nan 8.150 nan 0.000 0.471 26 L N 0.745 121.946 121.223 -0.037 0.000 2.660 26 L HA 0.367 4.711 4.340 0.007 0.000 0.272 26 L C 1.296 178.150 176.870 -0.026 0.000 1.194 26 L CA 1.599 56.422 54.840 -0.029 0.000 0.945 26 L CB -0.285 41.760 42.059 -0.024 0.000 1.212 26 L HN 0.678 nan 8.230 nan 0.000 0.490 27 G N 3.105 111.891 108.800 -0.024 0.000 2.234 27 G HA2 -0.269 3.695 3.960 0.007 0.000 0.235 27 G HA3 -0.269 3.695 3.960 0.007 0.000 0.235 27 G C 0.767 175.654 174.900 -0.022 0.000 0.997 27 G CA 0.323 45.411 45.100 -0.020 0.000 0.623 27 G HN 0.564 nan 8.290 nan 0.000 0.514 28 L N -0.167 121.039 121.223 -0.027 0.000 2.200 28 L HA 0.633 4.977 4.340 0.007 0.000 0.200 28 L C 1.301 178.153 176.870 -0.030 0.000 1.072 28 L CA 1.313 56.136 54.840 -0.029 0.000 0.787 28 L CB -0.282 41.755 42.059 -0.036 0.000 0.957 28 L HN 0.871 nan 8.230 nan 0.000 0.459 29 A N -1.062 121.736 122.820 -0.037 0.000 2.599 29 A HA 0.594 4.918 4.320 0.007 0.000 0.294 29 A C -2.697 174.859 177.584 -0.047 0.000 1.055 29 A CA -0.864 51.149 52.037 -0.040 0.000 0.683 29 A CB 0.168 19.136 19.000 -0.054 0.000 1.278 29 A HN -0.143 nan 8.150 nan 0.000 0.412 30 P HA 0.100 nan 4.420 nan 0.000 0.264 30 P C -0.260 177.008 177.300 -0.053 0.000 1.179 30 P CA 0.591 63.661 63.100 -0.049 0.000 0.763 30 P CB 0.520 32.187 31.700 -0.055 0.000 0.806 31 D N 0.889 121.264 120.400 -0.042 0.000 2.369 31 D HA 0.145 4.789 4.640 0.007 0.000 0.211 31 D C 0.040 176.318 176.300 -0.035 0.000 1.077 31 D CA -0.016 53.961 54.000 -0.038 0.000 0.842 31 D CB 0.045 40.828 40.800 -0.028 0.000 0.947 31 D HN 0.262 nan 8.370 nan 0.000 0.509 32 A N 1.623 124.420 122.820 -0.038 0.000 2.331 32 A HA 0.634 4.958 4.320 0.007 0.000 0.320 32 A C -2.269 175.288 177.584 -0.044 0.000 1.138 32 A CA -1.124 50.893 52.037 -0.033 0.000 0.790 32 A CB 0.945 19.930 19.000 -0.024 0.000 1.206 32 A HN 0.046 nan 8.150 nan 0.000 0.470 33 P HA 0.406 nan 4.420 nan 0.000 0.274 33 P C -2.819 174.458 177.300 -0.039 0.000 1.246 33 P CA -1.356 61.724 63.100 -0.033 0.000 0.795 33 P CB -0.439 31.241 31.700 -0.032 0.000 1.006 34 P HA -0.045 nan 4.420 nan 0.000 0.266 34 P C -0.194 177.077 177.300 -0.048 0.000 1.193 34 P CA 0.135 63.228 63.100 -0.013 0.000 0.770 34 P CB 0.153 31.868 31.700 0.025 0.000 0.836 35 V N 4.556 124.445 119.914 -0.041 0.000 2.673 35 V HA -0.007 4.118 4.120 0.007 0.000 0.303 35 V C 1.092 177.127 176.094 -0.099 0.000 1.046 35 V CA 0.546 62.801 62.300 -0.075 0.000 1.126 35 V CB -0.290 31.512 31.823 -0.034 0.000 0.934 35 V HN 0.438 nan 8.190 nan 0.000 0.487 36 R N 5.150 125.507 120.500 -0.238 0.000 2.265 36 R HA 0.592 4.936 4.340 0.007 0.000 0.328 36 R C -1.129 175.014 176.300 -0.260 0.000 0.969 36 R CA -0.605 55.222 56.100 -0.456 0.000 0.832 36 R CB 1.235 30.835 30.300 -1.168 0.000 1.139 36 R HN 0.463 nan 8.270 nan 0.000 0.457 37 I N 4.587 125.191 120.570 0.056 0.000 2.436 37 I HA 0.244 4.418 4.170 0.007 0.000 0.289 37 I C -0.580 175.800 176.117 0.438 0.000 1.010 37 I CA -1.078 60.344 61.300 0.203 0.000 1.098 37 I CB 1.631 39.737 38.000 0.176 0.000 1.266 37 I HN 0.428 nan 8.210 nan 0.000 0.434 38 L N 7.834 129.299 121.223 0.403 0.000 2.275 38 L HA 0.576 4.920 4.340 0.007 0.000 0.288 38 L C -1.154 175.907 176.870 0.319 0.000 1.046 38 L CA -0.094 54.984 54.840 0.396 0.000 0.805 38 L CB 1.069 43.353 42.059 0.376 0.000 1.193 38 L HN 0.370 nan 8.230 nan 0.000 0.426 39 L N 6.277 127.678 121.223 0.298 0.000 2.322 39 L HA 0.598 4.942 4.340 0.007 0.000 0.281 39 L C -0.728 176.331 176.870 0.315 0.000 1.014 39 L CA -0.127 54.894 54.840 0.302 0.000 0.815 39 L CB 1.643 43.861 42.059 0.264 0.000 1.247 39 L HN 0.507 nan 8.230 nan 0.000 0.421 40 L N 3.615 125.038 121.223 0.334 0.000 2.365 40 L HA 0.610 4.954 4.340 0.007 0.000 0.273 40 L C -0.944 176.066 176.870 0.233 0.000 1.000 40 L CA -0.905 54.066 54.840 0.218 0.000 0.819 40 L CB 1.649 43.790 42.059 0.138 0.000 1.284 40 L HN 0.533 nan 8.230 nan 0.000 0.418 41 Y N -0.541 119.840 120.300 0.135 0.000 2.587 41 Y HA 0.806 5.361 4.550 0.007 0.000 0.337 41 Y C 0.559 176.492 175.900 0.054 0.000 1.065 41 Y CA -1.284 56.871 58.100 0.092 0.000 1.126 41 Y CB 1.687 40.182 38.460 0.058 0.000 1.279 41 Y HN 0.466 nan 8.280 nan 0.000 0.489 42 G N 0.315 109.245 108.800 0.217 0.000 4.044 42 G HA2 0.358 4.322 3.960 0.007 0.000 0.297 42 G HA3 0.358 4.322 3.960 0.007 0.000 0.297 42 G C -0.812 174.156 174.900 0.113 0.000 1.101 42 G CA -0.081 45.079 45.100 0.099 0.000 0.884 42 G HN 0.641 nan 8.290 nan 0.000 0.538 43 S N -0.476 115.349 115.700 0.209 0.000 2.541 43 S HA 0.512 4.986 4.470 0.007 0.000 0.280 43 S C 0.645 175.329 174.600 0.140 0.000 1.112 43 S CA -0.674 57.596 58.200 0.117 0.000 0.925 43 S CB 1.444 64.670 63.200 0.044 0.000 1.067 43 S HN 0.051 nan 8.310 nan 0.000 0.479 44 L N 2.902 124.158 121.223 0.054 0.000 2.554 44 L HA 0.313 4.657 4.340 0.007 0.000 0.225 44 L C 1.073 177.938 176.870 -0.009 0.000 1.104 44 L CA -0.008 54.855 54.840 0.038 0.000 0.866 44 L CB -0.028 42.036 42.059 0.009 0.000 1.047 44 L HN 0.525 nan 8.230 nan 0.000 0.468 45 R N 0.341 120.816 120.500 -0.042 0.000 2.640 45 R HA 0.056 4.400 4.340 0.007 0.000 0.270 45 R C 1.404 177.631 176.300 -0.123 0.000 1.024 45 R CA 0.320 56.367 56.100 -0.088 0.000 1.085 45 R CB 0.467 30.694 30.300 -0.123 0.000 0.963 45 R HN 0.075 nan 8.270 nan 0.000 0.426 46 A N 3.412 126.162 122.820 -0.117 0.000 1.892 46 A HA -0.201 4.123 4.320 0.007 0.000 0.218 46 A C 1.443 178.913 177.584 -0.190 0.000 1.188 46 A CA 1.338 53.300 52.037 -0.125 0.000 0.631 46 A CB -0.170 18.773 19.000 -0.096 0.000 0.822 46 A HN 0.671 nan 8.150 nan 0.000 0.447 47 R N 0.550 120.901 120.500 -0.248 0.000 3.070 47 R HA 0.303 4.647 4.340 0.007 0.000 0.252 47 R C -0.520 175.412 176.300 -0.615 0.000 1.370 47 R CA 0.150 56.020 56.100 -0.382 0.000 1.482 47 R CB 0.024 30.122 30.300 -0.337 0.000 1.220 47 R HN 0.322 nan 8.270 nan 0.000 0.622 48 S N 2.410 117.808 115.700 -0.503 0.000 2.439 48 S HA 0.134 4.608 4.470 0.007 0.000 0.282 48 S C 0.870 175.127 174.600 -0.572 0.000 1.170 48 S CA -0.614 57.296 58.200 -0.482 0.000 1.054 48 S CB 0.323 63.342 63.200 -0.302 0.000 0.956 48 S HN 0.558 nan 8.310 nan 0.000 0.490 49 F N 3.015 122.775 119.950 -0.318 0.000 2.325 49 F HA -0.029 4.502 4.527 0.006 0.000 0.299 49 F C 2.725 178.310 175.800 -0.358 0.000 1.090 49 F CA 0.404 58.067 58.000 -0.562 0.000 1.392 49 F CB -0.220 38.555 39.000 -0.374 0.000 1.053 49 F HN 0.515 nan 8.300 nan 0.000 0.521 50 S N 0.165 115.847 115.700 -0.031 0.000 2.353 50 S HA -0.229 4.245 4.470 0.007 0.000 0.222 50 S C 2.121 176.705 174.600 -0.028 0.000 1.035 50 S CA 1.303 59.530 58.200 0.044 0.000 1.025 50 S CB -0.335 62.935 63.200 0.117 0.000 0.902 50 S HN 0.307 nan 8.310 nan 0.000 0.440 51 R N 0.819 121.158 120.500 -0.268 0.000 2.070 51 R HA -0.033 4.311 4.340 0.007 0.000 0.233 51 R C 2.238 178.379 176.300 -0.265 0.000 1.137 51 R CA 1.313 57.084 56.100 -0.548 0.000 0.945 51 R CB -0.467 29.202 30.300 -1.051 0.000 0.845 51 R HN 0.351 nan 8.270 nan 0.000 0.430 52 L N 0.340 121.399 121.223 -0.273 0.000 2.127 52 L HA -0.151 4.193 4.340 0.007 0.000 0.211 52 L C 2.723 179.657 176.870 0.106 0.000 1.089 52 L CA 1.285 56.034 54.840 -0.151 0.000 0.757 52 L CB -0.556 41.279 42.059 -0.374 0.000 0.899 52 L HN 0.340 nan 8.230 nan 0.000 0.434 53 A N -0.415 122.476 122.820 0.119 0.000 1.898 53 A HA -0.132 4.192 4.320 0.007 0.000 0.216 53 A C 2.371 180.071 177.584 0.194 0.000 1.181 53 A CA 1.572 53.795 52.037 0.309 0.000 0.620 53 A CB -0.803 18.377 19.000 0.300 0.000 0.819 53 A HN 0.160 nan 8.150 nan 0.000 0.442 54 V N 0.215 120.213 119.914 0.139 0.000 2.407 54 V HA -0.263 3.861 4.120 0.007 0.000 0.248 54 V C 2.421 178.590 176.094 0.125 0.000 1.055 54 V CA 2.336 64.728 62.300 0.153 0.000 1.049 54 V CB -0.686 31.260 31.823 0.205 0.000 0.662 54 V HN 0.646 nan 8.190 nan 0.000 0.455 55 E N -0.697 119.554 120.200 0.084 0.000 2.106 55 E HA -0.180 4.174 4.350 0.007 0.000 0.192 55 E C 2.285 178.946 176.600 0.102 0.000 0.984 55 E CA 0.975 57.418 56.400 0.072 0.000 0.806 55 E CB -0.069 29.647 29.700 0.027 0.000 0.750 55 E HN 0.553 nan 8.360 nan 0.000 0.458 56 E N 0.562 120.853 120.200 0.151 0.000 2.106 56 E HA -0.151 4.203 4.350 0.007 0.000 0.192 56 E C 2.030 178.682 176.600 0.086 0.000 0.984 56 E CA 0.905 57.406 56.400 0.168 0.000 0.806 56 E CB -0.179 29.682 29.700 0.267 0.000 0.750 56 E HN 0.220 nan 8.360 nan 0.000 0.458 57 A N 1.528 124.401 122.820 0.088 0.000 1.902 57 A HA -0.077 4.247 4.320 0.007 0.000 0.217 57 A C 2.425 180.061 177.584 0.086 0.000 1.181 57 A CA 1.956 54.038 52.037 0.075 0.000 0.623 57 A CB -0.511 18.556 19.000 0.112 0.000 0.818 57 A HN 0.266 nan 8.150 nan 0.000 0.443 58 A N -0.114 122.765 122.820 0.098 0.000 1.877 58 A HA -0.158 4.166 4.320 0.007 0.000 0.216 58 A C 2.242 179.868 177.584 0.069 0.000 1.186 58 A CA 1.498 53.594 52.037 0.099 0.000 0.620 58 A CB -0.490 18.568 19.000 0.096 0.000 0.822 58 A HN 0.543 nan 8.150 nan 0.000 0.443 59 R N -0.621 119.909 120.500 0.051 0.000 2.091 59 R HA -0.095 4.249 4.340 0.007 0.000 0.238 59 R C 2.090 178.383 176.300 -0.012 0.000 1.136 59 R CA 1.558 57.677 56.100 0.031 0.000 0.959 59 R CB -0.591 29.732 30.300 0.039 0.000 0.856 59 R HN 0.507 nan 8.270 nan 0.000 0.437 60 L N 0.539 121.725 121.223 -0.062 0.000 2.046 60 L HA -0.201 4.144 4.340 0.007 0.000 0.208 60 L C 2.412 179.121 176.870 -0.267 0.000 1.077 60 L CA 1.218 55.911 54.840 -0.245 0.000 0.747 60 L CB -0.399 41.549 42.059 -0.185 0.000 0.896 60 L HN 0.190 nan 8.230 nan 0.000 0.432 61 L N -0.881 120.352 121.223 0.017 0.000 2.046 61 L HA -0.256 4.088 4.340 0.007 0.000 0.208 61 L C 2.723 179.668 176.870 0.125 0.000 1.077 61 L CA 1.376 56.311 54.840 0.158 0.000 0.747 61 L CB -0.487 41.676 42.059 0.174 0.000 0.896 61 L HN 0.340 nan 8.230 nan 0.000 0.432 62 Q N -0.991 118.860 119.800 0.085 0.000 2.124 62 Q HA -0.234 4.110 4.340 0.007 0.000 0.202 62 Q C 2.147 178.189 176.000 0.071 0.000 0.977 62 Q CA 1.671 57.525 55.803 0.086 0.000 0.850 62 Q CB -0.225 28.561 28.738 0.079 0.000 0.901 62 Q HN 0.423 nan 8.270 nan 0.000 0.429 63 F N 0.334 120.202 119.950 -0.137 0.000 2.171 63 F HA -0.160 4.370 4.527 0.005 0.000 0.300 63 F C 1.260 177.013 175.800 -0.079 0.000 1.090 63 F CA 1.270 59.163 58.000 -0.178 0.000 1.293 63 F CB -0.124 38.669 39.000 -0.346 0.000 1.013 63 F HN -0.034 nan 8.300 nan 0.000 0.486 64 F N 0.348 120.336 119.950 0.063 0.000 2.816 64 F HA 0.197 4.730 4.527 0.010 0.000 0.302 64 F C 1.835 177.596 175.800 -0.066 0.000 1.178 64 F CA 0.282 58.259 58.000 -0.038 0.000 1.421 64 F CB -0.460 38.586 39.000 0.077 0.000 1.114 64 F HN 0.196 nan 8.300 nan 0.000 0.573 65 G N 0.656 109.499 108.800 0.071 0.000 2.143 65 G HA2 -0.189 3.775 3.960 0.007 0.000 0.249 65 G HA3 -0.189 3.775 3.960 0.007 0.000 0.249 65 G C 0.149 175.089 174.900 0.068 0.000 0.981 65 G CA -0.131 44.993 45.100 0.039 0.000 0.665 65 G HN 0.607 nan 8.290 nan 0.000 0.528 66 A N -0.381 122.504 122.820 0.109 0.000 2.279 66 A HA 0.758 5.082 4.320 0.007 0.000 0.303 66 A C 0.278 177.934 177.584 0.120 0.000 1.108 66 A CA 0.284 52.384 52.037 0.106 0.000 0.830 66 A CB 0.790 19.872 19.000 0.136 0.000 1.106 66 A HN 0.644 nan 8.150 nan 0.000 0.493 67 E N 0.402 120.684 120.200 0.137 0.000 2.197 67 E HA 0.486 4.840 4.350 0.007 0.000 0.281 67 E C -0.250 176.549 176.600 0.330 0.000 0.995 67 E CA -0.375 56.158 56.400 0.221 0.000 0.808 67 E CB 0.868 30.724 29.700 0.261 0.000 1.093 67 E HN 0.746 nan 8.360 nan 0.000 0.394 68 T N 1.895 116.630 114.554 0.302 0.000 2.932 68 T HA 0.689 5.043 4.350 0.007 0.000 0.289 68 T C -0.458 174.369 174.700 0.212 0.000 1.039 68 T CA -1.065 61.217 62.100 0.304 0.000 1.024 68 T CB 1.709 70.695 68.868 0.195 0.000 1.090 68 T HN 0.423 nan 8.240 nan 0.000 0.496 69 R N 0.852 121.457 120.500 0.175 0.000 2.510 69 R HA 0.576 4.920 4.340 0.007 0.000 0.287 69 R C -1.532 174.840 176.300 0.120 0.000 1.084 69 R CA -0.516 55.584 56.100 -0.001 0.000 0.934 69 R CB 1.126 31.222 30.300 -0.340 0.000 1.201 69 R HN 0.795 nan 8.270 nan 0.000 0.431 70 I N 5.223 125.867 120.570 0.123 0.000 2.328 70 I HA 0.293 4.467 4.170 0.007 0.000 0.287 70 I C -0.311 175.929 176.117 0.205 0.000 1.012 70 I CA -0.818 60.601 61.300 0.198 0.000 1.195 70 I CB 0.929 39.049 38.000 0.200 0.000 1.350 70 I HN 0.485 nan 8.210 nan 0.000 0.464 71 F N 6.340 126.326 119.950 0.060 0.000 2.484 71 F HA 0.154 4.686 4.527 0.008 0.000 0.360 71 F C 0.440 176.217 175.800 -0.037 0.000 1.101 71 F CA -0.042 57.955 58.000 -0.006 0.000 1.251 71 F CB 0.521 39.498 39.000 -0.038 0.000 1.132 71 F HN 0.405 nan 8.300 nan 0.000 0.570 72 D N 8.047 127.924 120.400 -0.871 0.000 2.454 72 D HA 0.273 4.918 4.640 0.007 0.000 0.225 72 D C -2.131 173.482 176.300 -1.144 0.000 1.081 72 D CA -2.335 51.260 54.000 -0.675 0.000 0.864 72 D CB 1.492 42.114 40.800 -0.297 0.000 1.040 72 D HN 0.287 nan 8.370 nan 0.000 0.517 73 P HA 0.060 nan 4.420 nan 0.000 0.255 73 P C 1.005 178.174 177.300 -0.219 0.000 1.301 73 P CA -0.057 62.770 63.100 -0.456 0.000 0.817 73 P CB 0.397 31.974 31.700 -0.205 0.000 1.259 74 S N 1.955 117.532 115.700 -0.205 0.000 2.393 74 S HA -0.195 4.279 4.470 0.007 0.000 0.234 74 S C 1.364 175.928 174.600 -0.059 0.000 1.064 74 S CA 2.289 60.432 58.200 -0.094 0.000 1.088 74 S CB -0.734 62.419 63.200 -0.078 0.000 0.939 74 S HN 0.473 nan 8.310 nan 0.000 0.448 75 D N -0.148 120.224 120.400 -0.046 0.000 2.395 75 D HA 0.160 4.804 4.640 0.007 0.000 0.213 75 D C 0.185 176.499 176.300 0.024 0.000 1.110 75 D CA -0.403 53.606 54.000 0.016 0.000 0.835 75 D CB -0.519 40.320 40.800 0.064 0.000 0.965 75 D HN 0.243 nan 8.370 nan 0.000 0.505 76 L N 1.840 123.060 121.223 -0.005 0.000 2.499 76 L HA 0.277 4.621 4.340 0.007 0.000 0.273 76 L C -2.350 174.420 176.870 -0.168 0.000 1.195 76 L CA -1.283 53.520 54.840 -0.060 0.000 0.882 76 L CB 0.203 42.295 42.059 0.055 0.000 1.133 76 L HN -0.217 nan 8.230 nan 0.000 0.483 77 P HA 0.088 nan 4.420 nan 0.000 0.265 77 P C -0.640 176.598 177.300 -0.104 0.000 1.193 77 P CA 0.068 63.020 63.100 -0.247 0.000 0.765 77 P CB 0.417 31.916 31.700 -0.335 0.000 0.823 78 L N 6.140 127.329 121.223 -0.057 0.000 2.456 78 L HA 0.199 4.543 4.340 0.007 0.000 0.257 78 L C -1.051 175.821 176.870 0.003 0.000 1.162 78 L CA -1.817 53.013 54.840 -0.018 0.000 0.808 78 L CB 0.341 42.388 42.059 -0.019 0.000 1.136 78 L HN 0.299 nan 8.230 nan 0.000 0.466 79 P HA -0.181 nan 4.420 nan 0.000 0.217 79 P C 0.384 177.686 177.300 0.003 0.000 1.151 79 P CA 1.365 64.470 63.100 0.008 0.000 0.849 79 P CB 0.160 31.854 31.700 -0.011 0.000 0.787 80 D N -1.989 118.410 120.400 -0.002 0.000 2.350 80 D HA 0.031 4.675 4.640 0.007 0.000 0.213 80 D C 0.811 177.109 176.300 -0.003 0.000 1.031 80 D CA 0.377 54.375 54.000 -0.003 0.000 0.861 80 D CB 0.068 40.866 40.800 -0.004 0.000 0.926 80 D HN 0.365 nan 8.370 nan 0.000 0.520 81 Q N 0.367 120.164 119.800 -0.006 0.000 2.318 81 Q HA 0.272 4.616 4.340 0.007 0.000 0.222 81 Q C 0.014 176.009 176.000 -0.008 0.000 1.003 81 Q CA -0.609 55.187 55.803 -0.012 0.000 0.936 81 Q CB 1.822 30.543 28.738 -0.028 0.000 1.204 81 Q HN -0.145 nan 8.270 nan 0.000 0.524 82 V N 3.231 123.140 119.914 -0.008 0.000 2.479 82 V HA -0.129 3.995 4.120 0.007 0.000 0.284 82 V C 0.225 176.319 176.094 -0.001 0.000 0.981 82 V CA 0.656 62.958 62.300 0.002 0.000 1.139 82 V CB -0.611 31.217 31.823 0.009 0.000 0.947 82 V HN 0.554 nan 8.190 nan 0.000 0.468 83 Q N 3.237 123.050 119.800 0.021 0.000 2.261 83 Q HA 0.547 4.891 4.340 0.007 0.000 0.252 83 Q C 0.067 176.102 176.000 0.057 0.000 0.915 83 Q CA -0.010 55.822 55.803 0.049 0.000 0.915 83 Q CB 1.794 30.579 28.738 0.079 0.000 1.204 83 Q HN 0.757 nan 8.270 nan 0.000 0.421 84 S N 1.527 117.271 115.700 0.072 0.000 2.481 84 S HA 0.093 4.567 4.470 0.007 0.000 0.262 84 S C -0.601 174.058 174.600 0.100 0.000 1.061 84 S CA -0.748 57.502 58.200 0.082 0.000 1.039 84 S CB 0.260 63.508 63.200 0.079 0.000 1.170 84 S HN 0.580 nan 8.310 nan 0.000 0.437 85 D N 2.512 122.978 120.400 0.110 0.000 2.379 85 D HA 0.030 4.674 4.640 0.007 0.000 0.243 85 D C 0.454 176.803 176.300 0.081 0.000 1.088 85 D CA 0.260 54.327 54.000 0.112 0.000 0.925 85 D CB -0.030 40.849 40.800 0.131 0.000 0.888 85 D HN 0.432 nan 8.370 nan 0.000 0.529 86 D N -0.862 119.585 120.400 0.078 0.000 2.349 86 D HA -0.047 4.597 4.640 0.007 0.000 0.214 86 D C 0.242 176.575 176.300 0.055 0.000 1.063 86 D CA -0.095 53.937 54.000 0.054 0.000 0.847 86 D CB -0.276 40.548 40.800 0.040 0.000 0.933 86 D HN 0.397 nan 8.370 nan 0.000 0.513 87 H N 1.101 120.161 119.070 -0.017 0.000 2.803 87 H HA 0.027 4.587 4.556 0.006 0.000 0.330 87 H C -1.593 173.719 175.328 -0.026 0.000 1.057 87 H CA -1.193 54.838 56.048 -0.029 0.000 1.458 87 H CB 1.712 31.440 29.762 -0.056 0.000 1.470 87 H HN -0.169 nan 8.280 nan 0.000 0.560 88 P HA -0.182 nan 4.420 nan 0.000 0.216 88 P C 1.070 178.381 177.300 0.018 0.000 1.154 88 P CA 2.252 65.260 63.100 -0.153 0.000 0.865 88 P CB 0.074 31.630 31.700 -0.240 0.000 0.789 89 A N -0.921 122.004 122.820 0.176 0.000 1.930 89 A HA -0.125 4.199 4.320 0.007 0.000 0.217 89 A C 2.314 180.007 177.584 0.181 0.000 1.175 89 A CA 1.615 53.828 52.037 0.293 0.000 0.627 89 A CB -1.593 17.633 19.000 0.378 0.000 0.815 89 A HN 0.035 nan 8.150 nan 0.000 0.443 90 V N 0.321 120.304 119.914 0.116 0.000 2.307 90 V HA -0.272 3.852 4.120 0.007 0.000 0.245 90 V C 2.422 178.505 176.094 -0.019 0.000 1.045 90 V CA 2.308 64.572 62.300 -0.059 0.000 1.024 90 V CB -0.708 31.038 31.823 -0.128 0.000 0.651 90 V HN 0.534 nan 8.190 nan 0.000 0.449 91 K N -0.063 120.350 120.400 0.021 0.000 2.063 91 K HA -0.206 4.118 4.320 0.007 0.000 0.208 91 K C 2.150 178.750 176.600 -0.000 0.000 1.048 91 K CA 1.782 58.077 56.287 0.013 0.000 0.928 91 K CB -0.215 32.293 32.500 0.014 0.000 0.713 91 K HN 0.561 nan 8.250 nan 0.000 0.442 92 E N 0.684 120.894 120.200 0.015 0.000 2.150 92 E HA -0.169 4.185 4.350 0.007 0.000 0.193 92 E C 1.992 178.539 176.600 -0.087 0.000 0.985 92 E CA 0.568 56.980 56.400 0.020 0.000 0.814 92 E CB -0.026 29.744 29.700 0.117 0.000 0.752 92 E HN 0.099 nan 8.360 nan 0.000 0.466 93 L N 1.204 122.275 121.223 -0.253 0.000 2.046 93 L HA -0.145 4.199 4.340 0.007 0.000 0.208 93 L C 2.176 178.906 176.870 -0.234 0.000 1.077 93 L CA 1.689 56.196 54.840 -0.556 0.000 0.747 93 L CB -0.161 41.459 42.059 -0.732 0.000 0.896 93 L HN -0.144 nan 8.230 nan 0.000 0.432 94 R N -0.411 120.024 120.500 -0.108 0.000 2.081 94 R HA -0.063 4.281 4.340 0.007 0.000 0.235 94 R C 2.323 178.628 176.300 0.008 0.000 1.131 94 R CA 1.500 57.584 56.100 -0.026 0.000 0.960 94 R CB -0.810 29.493 30.300 0.005 0.000 0.856 94 R HN 0.545 nan 8.270 nan 0.000 0.436 95 A N 0.545 123.368 122.820 0.005 0.000 1.877 95 A HA -0.142 4.183 4.320 0.007 0.000 0.216 95 A C 2.114 179.751 177.584 0.089 0.000 1.186 95 A CA 1.304 53.366 52.037 0.043 0.000 0.620 95 A CB -0.628 18.387 19.000 0.024 0.000 0.822 95 A HN 0.234 nan 8.150 nan 0.000 0.443 96 L N -0.859 120.387 121.223 0.038 0.000 2.083 96 L HA -0.146 4.198 4.340 0.007 0.000 0.209 96 L C 2.897 179.910 176.870 0.239 0.000 1.083 96 L CA 1.411 56.307 54.840 0.093 0.000 0.752 96 L CB -0.468 41.586 42.059 -0.008 0.000 0.899 96 L HN 0.489 nan 8.230 nan 0.000 0.433 97 S N -0.463 115.314 115.700 0.129 0.000 2.356 97 S HA -0.178 4.297 4.470 0.007 0.000 0.223 97 S C 1.955 176.648 174.600 0.156 0.000 1.032 97 S CA 1.159 59.446 58.200 0.145 0.000 1.005 97 S CB -0.084 63.165 63.200 0.082 0.000 0.867 97 S HN 0.350 nan 8.310 nan 0.000 0.449 98 E N -0.227 120.053 120.200 0.134 0.000 2.153 98 E HA -0.152 4.203 4.350 0.007 0.000 0.194 98 E C 1.542 178.230 176.600 0.147 0.000 0.988 98 E CA 0.825 57.292 56.400 0.111 0.000 0.811 98 E CB -0.337 29.415 29.700 0.087 0.000 0.746 98 E HN 0.811 nan 8.360 nan 0.000 0.466 99 W N 2.533 123.845 121.300 0.020 0.000 2.355 99 W HA -0.150 4.514 4.660 0.007 0.000 0.309 99 W C 1.142 177.679 176.519 0.030 0.000 1.206 99 W CA 1.707 59.066 57.345 0.025 0.000 1.284 99 W CB -0.193 29.286 29.460 0.032 0.000 1.145 99 W HN -0.116 nan 8.180 nan 0.000 0.502 100 S N 0.879 116.669 115.700 0.151 0.000 2.566 100 S HA -0.019 4.455 4.470 0.007 0.000 0.280 100 S C 0.522 175.018 174.600 -0.173 0.000 1.343 100 S CA 0.344 58.485 58.200 -0.098 0.000 1.036 100 S CB 1.306 64.628 63.200 0.204 0.000 0.866 100 S HN 0.484 nan 8.310 nan 0.000 0.526 101 E N 1.144 121.212 120.200 -0.220 0.000 2.465 101 E HA 0.293 4.647 4.350 0.007 0.000 0.209 101 E C 0.760 177.317 176.600 -0.071 0.000 0.951 101 E CA 0.191 56.500 56.400 -0.153 0.000 0.997 101 E CB 0.736 30.316 29.700 -0.201 0.000 1.025 101 E HN 0.838 nan 8.360 nan 0.000 0.500 102 G N 0.246 109.025 108.800 -0.035 0.000 2.692 102 G HA2 0.545 4.509 3.960 0.007 0.000 0.291 102 G HA3 0.545 4.509 3.960 0.007 0.000 0.291 102 G C -1.484 173.455 174.900 0.065 0.000 1.423 102 G CA -0.532 44.578 45.100 0.017 0.000 0.843 102 G HN -0.094 nan 8.290 nan 0.000 0.486 103 Q N -1.086 118.741 119.800 0.045 0.000 2.456 103 Q HA 0.651 4.995 4.340 0.007 0.000 0.283 103 Q C -1.431 174.574 176.000 0.007 0.000 1.084 103 Q CA -0.948 54.906 55.803 0.084 0.000 0.801 103 Q CB 3.452 32.278 28.738 0.146 0.000 1.434 103 Q HN 0.371 nan 8.270 nan 0.000 0.419 104 V N 1.356 121.351 119.914 0.135 0.000 2.483 104 V HA 0.453 4.577 4.120 0.007 0.000 0.297 104 V C -1.390 174.922 176.094 0.363 0.000 1.027 104 V CA -0.715 61.673 62.300 0.146 0.000 0.855 104 V CB 1.064 32.995 31.823 0.180 0.000 0.995 104 V HN 0.620 nan 8.190 nan 0.000 0.424 105 W N 3.601 124.977 121.300 0.127 0.000 2.475 105 W HA 0.625 5.288 4.660 0.006 0.000 0.317 105 W C -0.148 176.446 176.519 0.125 0.000 1.046 105 W CA -1.441 55.977 57.345 0.122 0.000 1.215 105 W CB 1.510 31.034 29.460 0.106 0.000 1.335 105 W HN 0.588 nan 8.180 nan 0.000 0.471 106 C N 3.713 123.223 119.300 0.351 0.000 2.346 106 C HA 0.754 5.218 4.460 0.007 0.000 0.326 106 C C -0.174 174.945 174.990 0.215 0.000 1.224 106 C CA -0.082 59.091 59.018 0.259 0.000 1.408 106 C CB 0.306 28.189 27.740 0.237 0.000 2.089 106 C HN 0.576 nan 8.230 nan 0.000 0.456 107 S N 6.215 122.019 115.700 0.174 0.000 2.526 107 S HA 0.811 5.285 4.470 0.007 0.000 0.293 107 S C -2.856 171.802 174.600 0.097 0.000 1.092 107 S CA -0.959 57.316 58.200 0.124 0.000 0.980 107 S CB 1.885 65.143 63.200 0.098 0.000 1.048 107 S HN 0.691 nan 8.310 nan 0.000 0.483 108 P HA 0.229 nan 4.420 nan 0.000 0.274 108 P C -1.170 176.147 177.300 0.028 0.000 1.237 108 P CA -0.266 62.871 63.100 0.062 0.000 0.793 108 P CB 0.329 32.065 31.700 0.061 0.000 0.977 109 E N 1.805 122.014 120.200 0.015 0.000 2.035 109 E HA 0.153 4.507 4.350 0.007 0.000 0.271 109 E C -0.456 176.119 176.600 -0.042 0.000 0.953 109 E CA -0.620 55.769 56.400 -0.017 0.000 0.777 109 E CB 0.232 29.925 29.700 -0.013 0.000 1.104 109 E HN 0.204 nan 8.360 nan 0.000 0.408 110 R N 4.604 125.034 120.500 -0.118 0.000 2.230 110 R HA 0.046 4.390 4.340 0.007 0.000 0.337 110 R C -0.190 175.832 176.300 -0.463 0.000 1.063 110 R CA -0.140 55.848 56.100 -0.187 0.000 0.935 110 R CB -0.008 30.176 30.300 -0.194 0.000 1.121 110 R HN 0.778 nan 8.270 nan 0.000 0.486 111 H N 1.848 120.931 119.070 0.021 0.000 2.626 111 H HA -0.205 4.355 4.556 0.007 0.000 0.317 111 H C 0.414 175.754 175.328 0.020 0.000 1.140 111 H CA 0.825 56.885 56.048 0.018 0.000 1.134 111 H CB -1.833 27.937 29.762 0.014 0.000 1.486 111 H HN 1.042 nan 8.280 nan 0.000 0.417 112 G N -0.243 108.557 108.800 -0.001 0.000 2.143 112 G HA2 -0.259 3.705 3.960 0.007 0.000 0.249 112 G HA3 -0.259 3.705 3.960 0.007 0.000 0.249 112 G C -0.105 174.778 174.900 -0.029 0.000 0.981 112 G CA 0.548 45.656 45.100 0.014 0.000 0.665 112 G HN 0.795 nan 8.290 nan 0.000 0.528 113 Q N -0.358 119.362 119.800 -0.134 0.000 2.451 113 Q HA 0.648 4.993 4.340 0.007 0.000 0.281 113 Q C 0.852 176.788 176.000 -0.107 0.000 1.099 113 Q CA -0.744 54.987 55.803 -0.121 0.000 0.806 113 Q CB 2.087 30.721 28.738 -0.174 0.000 1.419 113 Q HN 0.788 nan 8.270 nan 0.000 0.427 114 I N -1.560 118.979 120.570 -0.052 0.000 3.079 114 I HA 0.471 4.645 4.170 0.007 0.000 0.295 114 I C 0.551 176.637 176.117 -0.051 0.000 1.094 114 I CA -0.597 60.686 61.300 -0.028 0.000 1.295 114 I CB 0.787 38.789 38.000 0.005 0.000 1.443 114 I HN 0.557 nan 8.210 nan 0.000 0.607 115 T N 0.674 115.209 114.554 -0.032 0.000 2.913 115 T HA 0.240 4.594 4.350 0.007 0.000 0.287 115 T C 0.991 175.673 174.700 -0.031 0.000 1.008 115 T CA -0.392 61.690 62.100 -0.031 0.000 1.067 115 T CB 1.476 70.338 68.868 -0.010 0.000 0.996 115 T HN 0.691 nan 8.240 nan 0.000 0.513 116 S N 0.704 116.390 115.700 -0.024 0.000 2.372 116 S HA -0.158 4.316 4.470 0.007 0.000 0.227 116 S C 2.088 176.672 174.600 -0.026 0.000 1.044 116 S CA 1.357 59.544 58.200 -0.022 0.000 1.050 116 S CB -0.682 62.511 63.200 -0.012 0.000 0.901 116 S HN 0.658 nan 8.310 nan 0.000 0.447 117 V N 0.937 120.837 119.914 -0.024 0.000 2.626 117 V HA -0.130 3.994 4.120 0.007 0.000 0.252 117 V C 2.014 178.076 176.094 -0.053 0.000 1.067 117 V CA 1.972 64.253 62.300 -0.031 0.000 1.081 117 V CB -0.334 31.473 31.823 -0.028 0.000 0.686 117 V HN 0.478 nan 8.190 nan 0.000 0.468 118 M N 0.225 119.791 119.600 -0.056 0.000 2.123 118 M HA -0.061 4.423 4.480 0.007 0.000 0.263 118 M C 2.043 178.261 176.300 -0.138 0.000 1.069 118 M CA 1.985 57.228 55.300 -0.094 0.000 1.133 118 M CB -0.550 32.018 32.600 -0.052 0.000 1.356 118 M HN 0.190 nan 8.290 nan 0.000 0.415 119 K N -0.127 120.215 120.400 -0.096 0.000 2.032 119 K HA -0.125 4.199 4.320 0.007 0.000 0.209 119 K C 2.024 178.571 176.600 -0.088 0.000 1.048 119 K CA 1.620 57.846 56.287 -0.101 0.000 0.927 119 K CB -0.609 31.848 32.500 -0.071 0.000 0.712 119 K HN 0.457 nan 8.250 nan 0.000 0.441 120 A N 1.551 124.348 122.820 -0.038 0.000 1.917 120 A HA -0.295 4.029 4.320 0.007 0.000 0.219 120 A C 2.113 179.747 177.584 0.083 0.000 1.182 120 A CA 1.711 53.776 52.037 0.046 0.000 0.633 120 A CB -0.595 18.438 19.000 0.056 0.000 0.819 120 A HN 0.352 nan 8.150 nan 0.000 0.448 121 Q N -0.612 119.173 119.800 -0.025 0.000 2.020 121 Q HA -0.127 4.217 4.340 0.007 0.000 0.202 121 Q C 2.125 178.031 176.000 -0.157 0.000 0.982 121 Q CA 1.698 57.452 55.803 -0.081 0.000 0.838 121 Q CB -0.352 28.304 28.738 -0.138 0.000 0.899 121 Q HN 0.756 nan 8.270 nan 0.000 0.423 122 I N 1.209 121.609 120.570 -0.284 0.000 2.163 122 I HA -0.294 3.880 4.170 0.007 0.000 0.243 122 I C 1.491 177.546 176.117 -0.103 0.000 1.085 122 I CA 1.123 62.227 61.300 -0.327 0.000 1.347 122 I CB -0.383 37.347 38.000 -0.450 0.000 1.044 122 I HN 0.164 nan 8.210 nan 0.000 0.408 123 D N -0.283 120.055 120.400 -0.103 0.000 2.263 123 D HA -0.159 4.485 4.640 0.007 0.000 0.208 123 D C 1.677 177.821 176.300 -0.259 0.000 0.971 123 D CA 1.230 55.143 54.000 -0.144 0.000 0.867 123 D CB -0.260 40.403 40.800 -0.229 0.000 0.929 123 D HN 0.458 nan 8.370 nan 0.000 0.492 124 H N -0.539 118.507 119.070 -0.040 0.000 2.505 124 H HA 0.227 4.787 4.556 0.007 0.000 0.289 124 H C 0.436 175.732 175.328 -0.054 0.000 1.052 124 H CA -0.176 55.846 56.048 -0.044 0.000 1.156 124 H CB 0.625 30.349 29.762 -0.065 0.000 1.507 124 H HN 0.095 nan 8.280 nan 0.000 0.548 125 L N 2.017 123.258 121.223 0.030 0.000 2.395 125 L HA 0.200 4.545 4.340 0.007 0.000 0.269 125 L C -1.599 175.288 176.870 0.030 0.000 1.133 125 L CA -1.808 53.050 54.840 0.029 0.000 0.812 125 L CB 0.345 42.441 42.059 0.060 0.000 1.125 125 L HN -0.052 nan 8.230 nan 0.000 0.452 134 P HA -0.108 nan 4.420 nan 0.000 0.223 134 P C 1.339 178.632 177.300 -0.013 0.000 1.144 134 P CA 1.390 64.476 63.100 -0.023 0.000 0.783 134 P CB 0.177 31.872 31.700 -0.009 0.000 0.771 135 T N -4.347 110.194 114.554 -0.021 0.000 3.072 135 T HA -0.065 4.289 4.350 0.007 0.000 0.266 135 T C 0.850 175.553 174.700 0.005 0.000 1.127 135 T CA 0.095 62.199 62.100 0.007 0.000 1.107 135 T CB -0.917 67.963 68.868 0.021 0.000 0.910 135 T HN 0.220 nan 8.240 nan 0.000 0.513 136 Q N 1.115 120.906 119.800 -0.016 0.000 2.304 136 Q HA 0.301 4.645 4.340 0.007 0.000 0.315 136 Q C 1.483 177.493 176.000 0.018 0.000 1.075 136 Q CA 0.902 56.702 55.803 -0.005 0.000 0.988 136 Q CB -0.099 28.631 28.738 -0.013 0.000 1.146 136 Q HN 0.637 nan 8.270 nan 0.000 0.383 137 G N 2.550 111.377 108.800 0.045 0.000 2.205 137 G HA2 -0.326 3.638 3.960 0.007 0.000 0.261 137 G HA3 -0.326 3.638 3.960 0.007 0.000 0.261 137 G C 0.183 175.116 174.900 0.054 0.000 0.980 137 G CA 0.119 45.256 45.100 0.061 0.000 0.632 137 G HN 0.540 nan 8.290 nan 0.000 0.533 138 R N 1.524 122.053 120.500 0.049 0.000 2.539 138 R HA 0.508 4.852 4.340 0.007 0.000 0.275 138 R C 1.226 177.574 176.300 0.080 0.000 1.077 138 R CA 0.508 56.631 56.100 0.039 0.000 1.097 138 R CB 0.527 30.849 30.300 0.037 0.000 1.018 138 R HN 0.410 nan 8.270 nan 0.000 0.483 139 T N -0.102 114.496 114.554 0.074 0.000 2.847 139 T HA 0.538 4.892 4.350 0.007 0.000 0.279 139 T C -0.399 174.318 174.700 0.029 0.000 0.984 139 T CA -0.809 61.371 62.100 0.135 0.000 0.988 139 T CB 1.061 70.035 68.868 0.176 0.000 1.040 139 T HN 0.291 nan 8.240 nan 0.000 0.528 140 L N 0.098 121.321 121.223 0.000 0.000 2.513 140 L HA 0.736 5.080 4.340 0.007 0.000 0.261 140 L C -1.338 175.457 176.870 -0.126 0.000 0.945 140 L CA -0.686 54.048 54.840 -0.178 0.000 0.848 140 L CB 1.709 43.527 42.059 -0.402 0.000 1.334 140 L HN 1.150 nan 8.230 nan 0.000 0.407 141 A N 4.053 126.794 122.820 -0.132 0.000 2.343 141 A HA 0.796 5.120 4.320 0.007 0.000 0.316 141 A C -0.935 176.620 177.584 -0.048 0.000 1.104 141 A CA -0.229 51.776 52.037 -0.053 0.000 0.768 141 A CB 1.483 20.491 19.000 0.014 0.000 1.213 141 A HN 1.318 nan 8.150 nan 0.000 0.456 142 V N 0.493 120.408 119.914 0.001 0.000 2.547 142 V HA 0.898 5.022 4.120 0.007 0.000 0.299 142 V C -0.264 175.906 176.094 0.127 0.000 1.040 142 V CA -0.712 61.637 62.300 0.083 0.000 0.913 142 V CB 1.067 32.947 31.823 0.097 0.000 0.992 142 V HN 0.885 nan 8.190 nan 0.000 0.449 143 M N 4.082 123.782 119.600 0.168 0.000 2.531 143 M HA 0.637 5.121 4.480 0.007 0.000 0.286 143 M C -1.007 175.388 176.300 0.158 0.000 1.232 143 M CA -0.502 54.893 55.300 0.159 0.000 0.877 143 M CB 2.780 35.476 32.600 0.160 0.000 1.726 143 M HN 0.975 nan 8.290 nan 0.000 0.463 144 Q N 0.800 120.674 119.800 0.125 0.000 2.456 144 Q HA 0.870 5.214 4.340 0.007 0.000 0.284 144 Q C -1.613 174.425 176.000 0.063 0.000 1.061 144 Q CA -1.089 54.771 55.803 0.096 0.000 0.799 144 Q CB 2.676 31.456 28.738 0.070 0.000 1.445 144 Q HN 0.645 nan 8.270 nan 0.000 0.411 145 V N -1.876 118.075 119.914 0.062 0.000 2.962 145 V HA 0.956 5.080 4.120 0.007 0.000 0.313 145 V C -0.804 175.310 176.094 0.032 0.000 1.099 145 V CA -0.435 61.894 62.300 0.047 0.000 0.971 145 V CB 1.663 33.560 31.823 0.123 0.000 1.028 145 V HN 0.871 nan 8.190 nan 0.000 0.430 146 S N 1.276 116.976 115.700 0.001 0.000 2.541 146 S HA 0.700 5.174 4.470 0.007 0.000 0.271 146 S C 0.777 175.407 174.600 0.050 0.000 1.133 146 S CA 0.162 58.374 58.200 0.021 0.000 0.876 146 S CB 1.752 64.938 63.200 -0.023 0.000 1.105 146 S HN 1.630 nan 8.310 nan 0.000 0.470 147 G N 1.831 110.705 108.800 0.123 0.000 2.712 147 G HA2 0.398 4.362 3.960 0.007 0.000 0.212 147 G HA3 0.398 4.362 3.960 0.007 0.000 0.212 147 G C 0.644 175.685 174.900 0.235 0.000 1.142 147 G CA 0.487 45.733 45.100 0.242 0.000 0.789 147 G HN 0.946 nan 8.290 nan 0.000 0.535 148 G N -0.192 108.674 108.800 0.110 0.000 3.008 148 G HA2 0.461 4.425 3.960 0.007 0.000 0.181 148 G HA3 0.461 4.425 3.960 0.007 0.000 0.181 148 G C -0.139 174.777 174.900 0.026 0.000 1.309 148 G CA -0.215 44.934 45.100 0.082 0.000 1.009 148 G HN 0.152 nan 8.290 nan 0.000 0.584 149 S N -0.296 115.415 115.700 0.019 0.000 2.566 149 S HA 0.094 4.568 4.470 0.007 0.000 0.280 149 S C 0.445 175.017 174.600 -0.048 0.000 1.343 149 S CA -0.122 58.077 58.200 -0.002 0.000 1.036 149 S CB 0.839 64.047 63.200 0.012 0.000 0.866 149 S HN 0.536 nan 8.310 nan 0.000 0.526 150 Q N 1.700 121.460 119.800 -0.067 0.000 2.271 150 Q HA 0.220 4.564 4.340 0.007 0.000 0.273 150 Q C -0.239 175.583 176.000 -0.296 0.000 1.051 150 Q CA -0.116 55.575 55.803 -0.188 0.000 0.901 150 Q CB 0.255 28.913 28.738 -0.134 0.000 1.174 150 Q HN 0.766 nan 8.270 nan 0.000 0.385 151 S N 2.572 118.003 115.700 -0.448 0.000 2.697 151 S HA 0.606 5.080 4.470 0.007 0.000 0.289 151 S C -0.557 173.637 174.600 -0.678 0.000 1.149 151 S CA -0.797 57.174 58.200 -0.380 0.000 0.850 151 S CB 0.748 63.883 63.200 -0.109 0.000 1.151 151 S HN 0.597 nan 8.310 nan 0.000 0.491 152 F N 0.364 120.341 119.950 0.045 0.000 2.825 152 F HA 0.405 4.936 4.527 0.007 0.000 0.322 152 F C 1.596 177.423 175.800 0.044 0.000 1.127 152 F CA -0.760 57.268 58.000 0.046 0.000 1.164 152 F CB 0.051 39.076 39.000 0.042 0.000 1.101 152 F HN 0.403 nan 8.300 nan 0.000 0.529 153 N N 1.362 120.148 118.700 0.143 0.000 2.069 153 N HA -0.174 4.570 4.740 0.007 0.000 0.191 153 N C 2.175 177.740 175.510 0.093 0.000 1.031 153 N CA 1.562 54.675 53.050 0.105 0.000 0.852 153 N CB -0.310 38.217 38.487 0.067 0.000 1.018 153 N HN 0.359 nan 8.380 nan 0.000 0.423 154 A N 1.214 124.080 122.820 0.076 0.000 1.858 154 A HA -0.114 4.210 4.320 0.007 0.000 0.216 154 A C 2.522 180.181 177.584 0.125 0.000 1.190 154 A CA 2.175 54.261 52.037 0.081 0.000 0.617 154 A CB -1.020 18.016 19.000 0.060 0.000 0.827 154 A HN 0.201 nan 8.150 nan 0.000 0.443 155 V N -1.233 118.770 119.914 0.150 0.000 2.407 155 V HA -0.244 3.880 4.120 0.007 0.000 0.248 155 V C 1.871 178.059 176.094 0.156 0.000 1.055 155 V CA 2.307 64.711 62.300 0.174 0.000 1.049 155 V CB -1.265 30.684 31.823 0.209 0.000 0.662 155 V HN 0.443 nan 8.190 nan 0.000 0.455 156 N N 0.827 119.617 118.700 0.150 0.000 2.188 156 N HA -0.094 4.650 4.740 0.007 0.000 0.184 156 N C 1.915 177.486 175.510 0.103 0.000 1.018 156 N CA 2.016 55.133 53.050 0.112 0.000 0.858 156 N CB -0.798 37.751 38.487 0.104 0.000 0.989 156 N HN 0.585 nan 8.380 nan 0.000 0.426 157 T N 1.811 116.429 114.554 0.107 0.000 2.737 157 T HA 0.022 4.376 4.350 0.007 0.000 0.265 157 T C 2.121 176.912 174.700 0.153 0.000 1.038 157 T CA 0.638 62.798 62.100 0.099 0.000 1.144 157 T CB -0.281 68.630 68.868 0.073 0.000 0.866 157 T HN 0.112 nan 8.240 nan 0.000 0.434 158 L N 0.574 121.918 121.223 0.203 0.000 2.012 158 L HA -0.138 4.206 4.340 0.007 0.000 0.210 158 L C 2.849 179.894 176.870 0.292 0.000 1.073 158 L CA 1.538 56.585 54.840 0.345 0.000 0.748 158 L CB -0.526 41.761 42.059 0.381 0.000 0.891 158 L HN 0.173 nan 8.230 nan 0.000 0.431 159 R N 0.513 121.109 120.500 0.160 0.000 2.091 159 R HA -0.179 4.165 4.340 0.007 0.000 0.238 159 R C 2.298 178.660 176.300 0.103 0.000 1.136 159 R CA 1.499 57.649 56.100 0.084 0.000 0.959 159 R CB -0.212 30.120 30.300 0.053 0.000 0.856 159 R HN 0.319 nan 8.270 nan 0.000 0.437 160 L N 0.408 121.704 121.223 0.122 0.000 2.156 160 L HA -0.125 4.219 4.340 0.007 0.000 0.208 160 L C 2.329 179.322 176.870 0.206 0.000 1.095 160 L CA 0.749 55.663 54.840 0.123 0.000 0.770 160 L CB -0.248 41.860 42.059 0.082 0.000 0.914 160 L HN 0.270 nan 8.230 nan 0.000 0.439 161 L N -0.530 120.851 121.223 0.263 0.000 2.056 161 L HA -0.100 4.244 4.340 0.007 0.000 0.207 161 L C 2.672 179.866 176.870 0.540 0.000 1.078 161 L CA 1.306 56.388 54.840 0.403 0.000 0.749 161 L CB -1.042 41.243 42.059 0.378 0.000 0.901 161 L HN 0.287 nan 8.230 nan 0.000 0.433 162 G N -0.506 108.544 108.800 0.417 0.000 2.418 162 G HA2 -0.263 3.701 3.960 0.007 0.000 0.217 162 G HA3 -0.263 3.701 3.960 0.007 0.000 0.217 162 G C 1.773 176.757 174.900 0.139 0.000 1.158 162 G CA 0.379 45.597 45.100 0.196 0.000 0.771 162 G HN 0.181 nan 8.290 nan 0.000 0.545 163 R N -0.587 119.989 120.500 0.127 0.000 2.081 163 R HA -0.141 4.203 4.340 0.007 0.000 0.235 163 R C 2.273 178.652 176.300 0.132 0.000 1.131 163 R CA 1.638 57.782 56.100 0.072 0.000 0.960 163 R CB -0.541 29.788 30.300 0.049 0.000 0.856 163 R HN 0.516 nan 8.270 nan 0.000 0.436 164 W N 1.025 122.348 121.300 0.039 0.000 2.342 164 W HA -0.149 4.515 4.660 0.006 0.000 0.297 164 W C 1.496 178.046 176.519 0.051 0.000 1.213 164 W CA 1.343 58.713 57.345 0.041 0.000 1.251 164 W CB -0.181 29.309 29.460 0.050 0.000 1.136 164 W HN -0.000 nan 8.180 nan 0.000 0.526 165 M N 1.333 120.860 119.600 -0.121 0.000 2.628 165 M HA 0.073 4.557 4.480 0.007 0.000 0.232 165 M C 0.375 176.580 176.300 -0.159 0.000 1.128 165 M CA 0.575 55.690 55.300 -0.308 0.000 1.040 165 M CB -0.079 32.494 32.600 -0.045 0.000 1.608 165 M HN -0.172 nan 8.290 nan 0.000 0.507 166 R N -0.658 119.784 120.500 -0.097 0.000 3.770 166 R HA -0.138 4.206 4.340 0.007 0.000 0.305 166 R C -0.650 175.642 176.300 -0.014 0.000 1.184 166 R CA 0.775 56.839 56.100 -0.060 0.000 0.823 166 R CB -2.778 27.478 30.300 -0.073 0.000 1.285 166 R HN 0.447 nan 8.270 nan 0.000 0.499 167 M N -0.356 119.246 119.600 0.003 0.000 2.291 167 M HA 0.301 4.785 4.480 0.007 0.000 0.324 167 M C 0.371 176.708 176.300 0.061 0.000 1.148 167 M CA -0.310 55.013 55.300 0.039 0.000 1.104 167 M CB 0.512 33.111 32.600 -0.002 0.000 1.483 167 M HN -0.034 nan 8.290 nan 0.000 0.467 168 F N 1.433 121.399 119.950 0.028 0.000 2.335 168 F HA 0.273 4.804 4.527 0.007 0.000 0.365 168 F C -0.208 175.592 175.800 0.000 0.000 1.122 168 F CA -0.550 57.490 58.000 0.068 0.000 1.151 168 F CB 0.421 39.568 39.000 0.244 0.000 1.282 168 F HN 0.365 nan 8.300 nan 0.000 0.513 169 T N 7.357 122.007 114.554 0.160 0.000 2.749 169 T HA 0.358 4.712 4.350 0.007 0.000 0.295 169 T C 0.579 175.340 174.700 0.102 0.000 0.936 169 T CA -0.437 61.695 62.100 0.053 0.000 1.060 169 T CB 0.167 69.005 68.868 -0.051 0.000 0.904 169 T HN 0.525 nan 8.240 nan 0.000 0.500 170 I N 2.531 123.105 120.570 0.006 0.000 2.938 170 I HA 0.267 4.441 4.170 0.007 0.000 0.285 170 I C -1.285 174.786 176.117 -0.076 0.000 1.182 170 I CA -1.912 59.315 61.300 -0.122 0.000 1.388 170 I CB 0.429 38.324 38.000 -0.175 0.000 1.390 170 I HN 0.324 nan 8.210 nan 0.000 0.600 171 P HA -0.134 nan 4.420 nan 0.000 0.216 171 P C 0.251 177.523 177.300 -0.046 0.000 1.153 171 P CA 1.189 64.250 63.100 -0.065 0.000 0.848 171 P CB -0.104 31.551 31.700 -0.075 0.000 0.787 172 N N 0.226 118.898 118.700 -0.047 0.000 2.479 172 N HA 0.098 4.842 4.740 0.007 0.000 0.257 172 N C 0.126 175.644 175.510 0.013 0.000 1.232 172 N CA -0.090 52.950 53.050 -0.016 0.000 0.920 172 N CB 0.292 38.769 38.487 -0.017 0.000 1.105 172 N HN 0.145 nan 8.380 nan 0.000 0.444 173 Q N -0.054 119.774 119.800 0.047 0.000 2.534 173 Q HA 0.409 4.753 4.340 0.007 0.000 0.290 173 Q C -1.742 174.334 176.000 0.126 0.000 0.991 173 Q CA -1.103 54.752 55.803 0.087 0.000 0.783 173 Q CB 1.493 30.295 28.738 0.107 0.000 1.470 173 Q HN 0.354 nan 8.270 nan 0.000 0.406 174 S N 0.339 116.125 115.700 0.142 0.000 2.473 174 S HA 0.627 5.101 4.470 0.007 0.000 0.307 174 S C -1.441 173.256 174.600 0.162 0.000 1.094 174 S CA -0.387 57.906 58.200 0.155 0.000 1.070 174 S CB 1.640 64.916 63.200 0.127 0.000 1.019 174 S HN 0.571 nan 8.310 nan 0.000 0.480 175 S N 5.358 121.157 115.700 0.164 0.000 2.746 175 S HA 0.481 4.955 4.470 0.007 0.000 0.273 175 S C -0.868 173.731 174.600 -0.001 0.000 1.172 175 S CA -0.673 57.555 58.200 0.045 0.000 1.116 175 S CB -0.060 63.079 63.200 -0.102 0.000 1.057 175 S HN 0.713 nan 8.310 nan 0.000 0.483 176 I N 4.213 124.715 120.570 -0.114 0.000 2.352 176 I HA 0.459 4.633 4.170 0.007 0.000 0.290 176 I C 0.683 176.549 176.117 -0.418 0.000 1.036 176 I CA -0.449 60.582 61.300 -0.448 0.000 1.336 176 I CB 1.256 39.036 38.000 -0.366 0.000 1.407 176 I HN 0.660 nan 8.210 nan 0.000 0.497 177 A N 5.695 128.190 122.820 -0.542 0.000 2.310 177 A HA 0.445 4.769 4.320 0.007 0.000 0.299 177 A C 0.508 177.887 177.584 -0.342 0.000 1.147 177 A CA -0.566 51.311 52.037 -0.266 0.000 0.818 177 A CB 0.285 19.253 19.000 -0.053 0.000 1.096 177 A HN 0.840 nan 8.150 nan 0.000 0.495 178 K N 0.703 120.970 120.400 -0.222 0.000 3.156 178 K HA -0.270 4.054 4.320 0.007 0.000 0.266 178 K C 1.191 177.403 176.600 -0.646 0.000 0.966 178 K CA 0.360 56.433 56.287 -0.356 0.000 0.719 178 K CB -1.963 30.262 32.500 -0.458 0.000 1.333 178 K HN 1.090 nan 8.250 nan 0.000 0.468 179 A N 1.281 123.859 122.820 -0.402 0.000 1.954 179 A HA -0.278 4.046 4.320 0.007 0.000 0.222 179 A C 1.731 178.836 177.584 -0.798 0.000 1.199 179 A CA 2.208 53.954 52.037 -0.484 0.000 0.657 179 A CB -0.918 17.891 19.000 -0.318 0.000 0.823 179 A HN 0.677 nan 8.150 nan 0.000 0.463 180 F N -0.374 119.072 119.950 -0.839 0.000 2.154 180 F HA -0.224 4.307 4.527 0.006 0.000 0.301 180 F C 2.041 177.696 175.800 -0.243 0.000 1.087 180 F CA 1.630 59.247 58.000 -0.638 0.000 1.274 180 F CB -0.946 37.963 39.000 -0.152 0.000 1.009 180 F HN 0.280 nan 8.300 nan 0.000 0.485 181 Q N 0.137 119.426 119.800 -0.851 0.000 2.436 181 Q HA -0.075 4.269 4.340 0.007 0.000 0.209 181 Q C 1.304 177.118 176.000 -0.310 0.000 0.965 181 Q CA 0.862 56.363 55.803 -0.504 0.000 0.910 181 Q CB -0.097 28.272 28.738 -0.615 0.000 0.980 181 Q HN 0.535 nan 8.270 nan 0.000 0.491 182 E N -0.617 119.366 120.200 -0.363 0.000 2.476 182 E HA 0.095 4.449 4.350 0.007 0.000 0.199 182 E C -0.534 175.744 176.600 -0.537 0.000 1.021 182 E CA 0.241 56.385 56.400 -0.426 0.000 0.907 182 E CB 0.525 29.883 29.700 -0.569 0.000 0.974 182 E HN 0.144 nan 8.360 nan 0.000 0.489 183 F N 2.249 122.136 119.950 -0.105 0.000 2.467 183 F HA 0.179 4.709 4.527 0.005 0.000 0.336 183 F C 0.671 176.511 175.800 0.067 0.000 1.123 183 F CA -1.586 56.434 58.000 0.034 0.000 0.964 183 F CB 1.167 40.278 39.000 0.185 0.000 1.136 183 F HN -0.217 nan 8.300 nan 0.000 0.447 184 D N 1.853 122.369 120.400 0.193 0.000 2.380 184 D HA 0.246 4.890 4.640 0.007 0.000 0.254 184 D C 1.213 177.610 176.300 0.162 0.000 1.288 184 D CA -0.200 53.880 54.000 0.133 0.000 1.008 184 D CB 0.292 41.133 40.800 0.067 0.000 1.099 184 D HN 0.496 nan 8.370 nan 0.000 0.537 185 A N -0.337 122.548 122.820 0.108 0.000 1.933 185 A HA 0.064 4.388 4.320 0.007 0.000 0.218 185 A C 2.128 179.759 177.584 0.077 0.000 1.175 185 A CA 2.107 54.198 52.037 0.090 0.000 0.628 185 A CB -1.272 17.765 19.000 0.061 0.000 0.814 185 A HN 0.710 nan 8.150 nan 0.000 0.444 186 A N -1.820 121.044 122.820 0.073 0.000 2.239 186 A HA 0.381 4.705 4.320 0.007 0.000 0.209 186 A C 1.899 179.529 177.584 0.077 0.000 1.171 186 A CA 1.269 53.341 52.037 0.060 0.000 0.768 186 A CB -1.044 17.984 19.000 0.047 0.000 0.790 186 A HN 1.879 nan 8.150 nan 0.000 0.478 187 G N -1.233 107.641 108.800 0.123 0.000 2.179 187 G HA2 -0.251 3.713 3.960 0.007 0.000 0.260 187 G HA3 -0.251 3.713 3.960 0.007 0.000 0.260 187 G C 0.381 175.444 174.900 0.273 0.000 0.977 187 G CA 0.276 45.470 45.100 0.156 0.000 0.641 187 G HN 0.479 nan 8.290 nan 0.000 0.533 188 R N -0.092 120.534 120.500 0.210 0.000 2.582 188 R HA 0.552 4.896 4.340 0.007 0.000 0.271 188 R C 0.722 177.129 176.300 0.178 0.000 1.078 188 R CA -0.698 55.511 56.100 0.183 0.000 1.127 188 R CB 0.478 30.817 30.300 0.065 0.000 1.038 188 R HN 0.443 nan 8.270 nan 0.000 0.500 189 M N 1.786 121.423 119.600 0.061 0.000 2.249 189 M HA 0.184 4.668 4.480 0.007 0.000 0.351 189 M C -0.225 175.926 176.300 -0.248 0.000 1.180 189 M CA -0.018 55.128 55.300 -0.256 0.000 1.127 189 M CB 0.812 33.300 32.600 -0.187 0.000 1.546 189 M HN 0.235 nan 8.290 nan 0.000 0.461 190 K N 5.005 125.238 120.400 -0.278 0.000 2.237 190 K HA 0.314 4.638 4.320 0.007 0.000 0.270 190 K C -2.334 174.141 176.600 -0.209 0.000 1.015 190 K CA -1.463 54.700 56.287 -0.206 0.000 0.949 190 K CB 0.032 32.436 32.500 -0.159 0.000 0.976 190 K HN 0.423 nan 8.250 nan 0.000 0.472 191 P HA -0.053 nan 4.420 nan 0.000 0.264 191 P C -0.906 176.348 177.300 -0.077 0.000 1.229 191 P CA 0.229 63.223 63.100 -0.176 0.000 0.780 191 P CB 0.488 32.099 31.700 -0.148 0.000 0.808 192 S N 3.017 118.710 115.700 -0.011 0.000 2.611 192 S HA 0.509 4.983 4.470 0.007 0.000 0.268 192 S C -2.521 172.081 174.600 0.002 0.000 1.156 192 S CA -1.408 56.788 58.200 -0.006 0.000 0.817 192 S CB 1.413 64.637 63.200 0.039 0.000 1.122 192 S HN -0.022 nan 8.310 nan 0.000 0.466 193 P HA -0.081 nan 4.420 nan 0.000 0.216 193 P C 0.851 178.088 177.300 -0.105 0.000 1.150 193 P CA 1.478 64.486 63.100 -0.152 0.000 0.843 193 P CB -0.257 31.271 31.700 -0.288 0.000 0.787 194 Y N -2.721 117.579 120.300 -0.000 0.000 2.165 194 Y HA -0.254 4.300 4.550 0.006 0.000 0.286 194 Y C 2.613 178.525 175.900 0.021 0.000 1.155 194 Y CA 1.235 59.334 58.100 -0.002 0.000 1.164 194 Y CB -1.106 37.327 38.460 -0.044 0.000 0.978 194 Y HN -0.039 nan 8.280 nan 0.000 0.513 195 Y N 1.219 121.569 120.300 0.083 0.000 2.200 195 Y HA -0.241 4.313 4.550 0.007 0.000 0.290 195 Y C 1.941 177.863 175.900 0.036 0.000 1.137 195 Y CA 1.629 59.747 58.100 0.029 0.000 1.163 195 Y CB -0.408 38.038 38.460 -0.024 0.000 0.988 195 Y HN 0.079 nan 8.280 nan 0.000 0.518 196 D N -0.079 120.414 120.400 0.155 0.000 2.158 196 D HA -0.204 4.440 4.640 0.007 0.000 0.197 196 D C 2.161 178.463 176.300 0.003 0.000 0.995 196 D CA 1.412 55.455 54.000 0.072 0.000 0.846 196 D CB -0.278 40.549 40.800 0.046 0.000 0.941 196 D HN 0.204 nan 8.370 nan 0.000 0.456 197 R N 0.844 121.351 120.500 0.012 0.000 2.075 197 R HA 0.006 4.350 4.340 0.007 0.000 0.232 197 R C 2.201 178.504 176.300 0.005 0.000 1.126 197 R CA 0.914 57.027 56.100 0.022 0.000 0.963 197 R CB -0.722 29.616 30.300 0.064 0.000 0.858 197 R HN 0.204 nan 8.270 nan 0.000 0.435 198 I N 0.450 120.993 120.570 -0.045 0.000 2.226 198 I HA -0.225 3.949 4.170 0.007 0.000 0.245 198 I C 2.344 178.421 176.117 -0.067 0.000 1.100 198 I CA 1.247 62.506 61.300 -0.068 0.000 1.374 198 I CB -0.570 37.348 38.000 -0.137 0.000 1.057 198 I HN 0.286 nan 8.210 nan 0.000 0.413 199 A N 0.996 123.730 122.820 -0.143 0.000 1.873 199 A HA -0.285 4.039 4.320 0.007 0.000 0.218 199 A C 1.962 179.635 177.584 0.148 0.000 1.193 199 A CA 2.401 54.460 52.037 0.037 0.000 0.629 199 A CB -0.777 18.243 19.000 0.034 0.000 0.826 199 A HN 0.341 nan 8.150 nan 0.000 0.447 200 D N -0.409 120.028 120.400 0.062 0.000 2.116 200 D HA -0.126 4.518 4.640 0.007 0.000 0.193 200 D C 2.041 178.355 176.300 0.024 0.000 0.998 200 D CA 1.551 55.569 54.000 0.031 0.000 0.836 200 D CB -0.526 40.281 40.800 0.012 0.000 0.951 200 D HN 0.216 nan 8.370 nan 0.000 0.449 201 V N 0.800 120.738 119.914 0.039 0.000 2.295 201 V HA -0.241 3.883 4.120 0.007 0.000 0.246 201 V C 2.374 178.506 176.094 0.063 0.000 1.049 201 V CA 1.268 63.592 62.300 0.040 0.000 1.024 201 V CB -0.338 31.515 31.823 0.051 0.000 0.648 201 V HN 0.219 nan 8.190 nan 0.000 0.447 202 M N -0.442 119.234 119.600 0.126 0.000 2.175 202 M HA -0.127 4.357 4.480 0.007 0.000 0.264 202 M C 2.145 178.537 176.300 0.154 0.000 1.063 202 M CA 1.478 56.905 55.300 0.213 0.000 1.119 202 M CB -1.209 31.587 32.600 0.327 0.000 1.377 202 M HN 0.527 nan 8.290 nan 0.000 0.415 203 E N 0.681 120.873 120.200 -0.014 0.000 2.051 203 E HA -0.249 4.105 4.350 0.007 0.000 0.192 203 E C 1.974 178.451 176.600 -0.205 0.000 0.991 203 E CA 1.591 57.726 56.400 -0.441 0.000 0.799 203 E CB 0.007 29.466 29.700 -0.401 0.000 0.748 203 E HN 0.599 nan 8.360 nan 0.000 0.449 204 E N 0.073 120.220 120.200 -0.088 0.000 2.077 204 E HA -0.211 4.143 4.350 0.007 0.000 0.193 204 E C 2.249 178.852 176.600 0.005 0.000 0.989 204 E CA 0.942 57.314 56.400 -0.047 0.000 0.800 204 E CB -0.109 29.562 29.700 -0.048 0.000 0.746 204 E HN 0.264 nan 8.360 nan 0.000 0.452 205 L N 0.461 121.699 121.223 0.026 0.000 2.083 205 L HA -0.132 4.212 4.340 0.007 0.000 0.209 205 L C 2.197 179.109 176.870 0.070 0.000 1.083 205 L CA 1.258 56.140 54.840 0.070 0.000 0.752 205 L CB -0.307 41.798 42.059 0.076 0.000 0.899 205 L HN 0.067 nan 8.230 nan 0.000 0.433 206 V N -0.371 119.566 119.914 0.038 0.000 2.307 206 V HA -0.245 3.879 4.120 0.007 0.000 0.245 206 V C 2.693 178.779 176.094 -0.013 0.000 1.045 206 V CA 1.900 64.212 62.300 0.020 0.000 1.024 206 V CB -0.588 31.249 31.823 0.023 0.000 0.651 206 V HN 0.427 nan 8.190 nan 0.000 0.449 207 R N -0.935 119.547 120.500 -0.030 0.000 2.080 207 R HA -0.192 4.152 4.340 0.007 0.000 0.236 207 R C 2.259 178.567 176.300 0.013 0.000 1.137 207 R CA 2.239 58.325 56.100 -0.023 0.000 0.943 207 R CB -0.524 29.759 30.300 -0.029 0.000 0.846 207 R HN 0.524 nan 8.270 nan 0.000 0.431 208 F N 1.109 120.992 119.950 -0.112 0.000 2.146 208 F HA -0.168 4.363 4.527 0.006 0.000 0.298 208 F C 2.174 177.893 175.800 -0.135 0.000 1.096 208 F CA 1.500 59.412 58.000 -0.146 0.000 1.275 208 F CB -0.039 38.849 39.000 -0.186 0.000 1.008 208 F HN -0.059 nan 8.300 nan 0.000 0.480 209 T N 0.345 114.854 114.554 -0.075 0.000 2.708 209 T HA -0.175 4.179 4.350 0.007 0.000 0.266 209 T C 2.200 176.789 174.700 -0.185 0.000 1.037 209 T CA 1.253 63.266 62.100 -0.146 0.000 1.146 209 T CB -0.794 68.046 68.868 -0.048 0.000 0.865 209 T HN 0.351 nan 8.240 nan 0.000 0.435 210 A N 1.255 123.995 122.820 -0.133 0.000 1.940 210 A HA -0.052 4.272 4.320 0.007 0.000 0.219 210 A C 2.249 179.740 177.584 -0.154 0.000 1.176 210 A CA 1.344 53.306 52.037 -0.125 0.000 0.631 210 A CB -0.818 18.131 19.000 -0.085 0.000 0.814 210 A HN 0.393 nan 8.150 nan 0.000 0.446 211 L N 0.288 121.393 121.223 -0.197 0.000 2.027 211 L HA -0.115 4.229 4.340 0.007 0.000 0.206 211 L C 2.525 179.274 176.870 -0.203 0.000 1.074 211 L CA 2.536 57.255 54.840 -0.201 0.000 0.745 211 L CB -0.391 41.514 42.059 -0.257 0.000 0.898 211 L HN 0.380 nan 8.230 nan 0.000 0.433 212 V N -1.893 117.783 119.914 -0.396 0.000 2.878 212 V HA -0.064 4.060 4.120 0.007 0.000 0.250 212 V C 2.587 178.578 176.094 -0.172 0.000 1.075 212 V CA 1.005 63.118 62.300 -0.312 0.000 1.096 212 V CB -1.105 30.368 31.823 -0.584 0.000 0.724 212 V HN 0.613 nan 8.190 nan 0.000 0.467 213 R N 2.259 122.636 120.500 -0.206 0.000 2.117 213 R HA -0.074 4.270 4.340 0.007 0.000 0.243 213 R C -0.414 175.756 176.300 -0.216 0.000 1.143 213 R CA 2.010 58.001 56.100 -0.181 0.000 0.968 213 R CB -2.502 27.695 30.300 -0.172 0.000 0.863 213 R HN 0.526 nan 8.270 nan 0.000 0.444 214 P HA 0.007 nan 4.420 nan 0.000 0.249 214 P C -0.228 176.743 177.300 -0.549 0.000 1.229 214 P CA 0.827 63.646 63.100 -0.469 0.000 0.788 214 P CB 0.163 31.495 31.700 -0.613 0.000 1.072 215 H N -1.667 117.349 119.070 -0.091 0.000 2.581 215 H HA 0.275 4.835 4.556 0.007 0.000 0.275 215 H C 1.667 176.960 175.328 -0.058 0.000 1.126 215 H CA -0.230 55.775 56.048 -0.072 0.000 1.097 215 H CB 0.377 30.091 29.762 -0.080 0.000 1.626 215 H HN 0.104 nan 8.280 nan 0.000 0.565 216 R N 1.686 122.186 120.500 0.000 0.000 2.096 216 R HA -0.163 4.181 4.340 0.007 0.000 0.240 216 R C 1.422 177.729 176.300 0.011 0.000 1.139 216 R CA 1.789 57.889 56.100 -0.001 0.000 0.952 216 R CB 0.234 30.515 30.300 -0.030 0.000 0.854 216 R HN 0.368 nan 8.270 nan 0.000 0.436 217 E N -0.324 119.877 120.200 0.002 0.000 2.038 217 E HA -0.209 4.145 4.350 0.007 0.000 0.195 217 E C 2.012 178.622 176.600 0.016 0.000 1.000 217 E CA 1.314 57.716 56.400 0.003 0.000 0.803 217 E CB -0.191 29.504 29.700 -0.008 0.000 0.750 217 E HN 0.497 nan 8.360 nan 0.000 0.448 218 A N 1.147 123.985 122.820 0.031 0.000 1.908 218 A HA -0.171 4.153 4.320 0.007 0.000 0.218 218 A C 2.197 179.801 177.584 0.033 0.000 1.181 218 A CA 1.179 53.236 52.037 0.033 0.000 0.627 218 A CB -0.691 18.337 19.000 0.047 0.000 0.818 218 A HN 0.147 nan 8.150 nan 0.000 0.445 219 L N -0.143 121.106 121.223 0.043 0.000 2.275 219 L HA -0.103 4.241 4.340 0.007 0.000 0.215 219 L C 2.228 179.124 176.870 0.044 0.000 1.119 219 L CA 1.568 56.435 54.840 0.046 0.000 0.790 219 L CB -0.346 41.748 42.059 0.059 0.000 0.919 219 L HN 0.637 nan 8.230 nan 0.000 0.443 220 T N -5.595 108.979 114.554 0.034 0.000 3.134 220 T HA 0.053 4.407 4.350 0.007 0.000 0.260 220 T C 0.409 175.124 174.700 0.025 0.000 1.027 220 T CA -0.427 61.689 62.100 0.027 0.000 0.913 220 T CB -0.127 68.751 68.868 0.017 0.000 1.046 220 T HN -0.043 nan 8.240 nan 0.000 0.553 221 D N 2.261 122.678 120.400 0.028 0.000 2.494 221 D HA 0.196 4.840 4.640 0.007 0.000 0.217 221 D C -0.082 176.246 176.300 0.047 0.000 1.153 221 D CA -0.417 53.601 54.000 0.029 0.000 0.954 221 D CB 0.265 41.077 40.800 0.020 0.000 1.034 221 D HN 0.341 nan 8.370 nan 0.000 0.518 222 R N 2.402 122.932 120.500 0.050 0.000 2.428 222 R HA 0.136 4.481 4.340 0.007 0.000 0.294 222 R C 0.774 177.130 176.300 0.092 0.000 1.000 222 R CA -0.743 55.402 56.100 0.075 0.000 0.960 222 R CB 1.045 31.380 30.300 0.058 0.000 1.076 222 R HN 0.413 nan 8.270 nan 0.000 0.475 223 Y N 2.529 122.840 120.300 0.018 0.000 2.081 223 Y HA -0.331 4.223 4.550 0.007 0.000 0.280 223 Y C 2.244 178.155 175.900 0.019 0.000 1.163 223 Y CA 2.429 60.540 58.100 0.019 0.000 1.135 223 Y CB -0.248 38.220 38.460 0.013 0.000 0.970 223 Y HN 0.707 nan 8.280 nan 0.000 0.498 224 S N -0.433 115.151 115.700 -0.194 0.000 2.399 224 S HA -0.221 4.253 4.470 0.007 0.000 0.231 224 S C 1.745 176.223 174.600 -0.204 0.000 1.022 224 S CA 1.426 59.454 58.200 -0.288 0.000 0.983 224 S CB -0.639 62.529 63.200 -0.052 0.000 0.803 224 S HN 0.720 nan 8.310 nan 0.000 0.480 225 E N 1.261 121.401 120.200 -0.099 0.000 2.072 225 E HA -0.049 4.305 4.350 0.007 0.000 0.191 225 E C 2.525 179.094 176.600 -0.052 0.000 0.985 225 E CA 0.903 57.270 56.400 -0.054 0.000 0.801 225 E CB -0.132 29.567 29.700 -0.003 0.000 0.750 225 E HN 0.528 nan 8.360 nan 0.000 0.452 226 R N 0.976 121.447 120.500 -0.049 0.000 2.081 226 R HA -0.132 4.212 4.340 0.007 0.000 0.235 226 R C 2.430 178.661 176.300 -0.115 0.000 1.131 226 R CA 1.256 57.354 56.100 -0.003 0.000 0.960 226 R CB -0.226 30.092 30.300 0.030 0.000 0.856 226 R HN 0.053 nan 8.270 nan 0.000 0.436 227 K N 1.020 121.265 120.400 -0.259 0.000 2.002 227 K HA -0.137 4.187 4.320 0.007 0.000 0.209 227 K C 2.097 178.590 176.600 -0.178 0.000 1.048 227 K CA 1.618 57.746 56.287 -0.265 0.000 0.930 227 K CB -0.177 32.066 32.500 -0.427 0.000 0.714 227 K HN 0.136 nan 8.250 nan 0.000 0.438 228 A N 0.920 123.642 122.820 -0.164 0.000 1.940 228 A HA -0.087 4.237 4.320 0.007 0.000 0.219 228 A C 2.237 179.736 177.584 -0.141 0.000 1.176 228 A CA 1.957 53.919 52.037 -0.124 0.000 0.631 228 A CB -0.649 18.294 19.000 -0.096 0.000 0.814 228 A HN 0.542 nan 8.150 nan 0.000 0.446 229 A N -2.153 120.553 122.820 -0.190 0.000 2.178 229 A HA 0.413 4.737 4.320 0.007 0.000 0.211 229 A C 1.833 179.162 177.584 -0.426 0.000 1.157 229 A CA 1.214 53.054 52.037 -0.329 0.000 0.780 229 A CB -0.782 17.951 19.000 -0.444 0.000 0.828 229 A HN 1.914 nan 8.150 nan 0.000 0.476 230 G N -0.961 107.676 108.800 -0.272 0.000 2.147 230 G HA2 -0.278 3.686 3.960 0.007 0.000 0.244 230 G HA3 -0.278 3.686 3.960 0.007 0.000 0.244 230 G C -0.047 174.770 174.900 -0.138 0.000 1.005 230 G CA 0.420 45.411 45.100 -0.181 0.000 0.713 230 G HN 0.792 nan 8.290 nan 0.000 0.515 231 H N 0.132 119.182 119.070 -0.033 0.000 3.216 231 H HA 0.363 4.923 4.556 0.007 0.000 0.263 231 H C 0.789 176.108 175.328 -0.013 0.000 1.601 231 H CA -0.541 55.495 56.048 -0.021 0.000 1.509 231 H CB 0.412 30.162 29.762 -0.021 0.000 1.759 231 H HN 0.181 nan 8.280 nan 0.000 0.533 232 V N 4.793 124.766 119.914 0.098 0.000 2.493 232 V HA -0.115 4.009 4.120 0.007 0.000 0.292 232 V C 0.864 176.996 176.094 0.063 0.000 1.016 232 V CA -0.149 62.189 62.300 0.063 0.000 1.097 232 V CB -0.182 31.665 31.823 0.040 0.000 0.947 232 V HN 0.623 nan 8.190 nan 0.000 0.479 233 I N 3.790 124.395 120.570 0.058 0.000 2.845 233 I HA -0.054 4.120 4.170 0.007 0.000 0.296 233 I C 0.911 177.047 176.117 0.031 0.000 1.216 233 I CA 0.263 61.590 61.300 0.046 0.000 1.438 233 I CB -0.321 37.709 38.000 0.051 0.000 1.342 233 I HN 0.713 nan 8.210 nan 0.000 0.577 234 D N 7.541 127.954 120.400 0.021 0.000 2.479 234 D HA -0.113 4.531 4.640 0.007 0.000 0.257 234 D C 0.306 176.615 176.300 0.014 0.000 1.230 234 D CA 0.507 54.515 54.000 0.013 0.000 0.912 234 D CB 0.154 40.957 40.800 0.005 0.000 1.130 234 D HN 0.390 nan 8.370 nan 0.000 0.515 235 E N 2.112 122.320 120.200 0.014 0.000 2.222 235 E HA -0.244 4.110 4.350 0.007 0.000 0.189 235 E C 0.029 176.638 176.600 0.015 0.000 1.415 235 E CA 0.833 57.240 56.400 0.013 0.000 0.689 235 E CB -1.522 28.183 29.700 0.009 0.000 1.107 235 E HN 0.560 nan 8.360 nan 0.000 0.350 236 A N 0.084 122.915 122.820 0.020 0.000 2.252 236 A HA 0.107 4.431 4.320 0.007 0.000 0.213 236 A C 1.125 178.721 177.584 0.020 0.000 1.188 236 A CA 1.137 53.187 52.037 0.022 0.000 0.863 236 A CB 0.409 19.428 19.000 0.032 0.000 0.893 236 A HN 0.420 nan 8.150 nan 0.000 0.495 237 T N -2.469 112.096 114.554 0.018 0.000 2.938 237 T HA 0.414 4.768 4.350 0.007 0.000 0.285 237 T C -0.006 174.701 174.700 0.011 0.000 1.028 237 T CA 0.081 62.190 62.100 0.015 0.000 1.005 237 T CB 1.379 70.257 68.868 0.016 0.000 1.157 237 T HN 0.143 nan 8.240 nan 0.000 0.550 238 D N 0.368 120.774 120.400 0.010 0.000 2.370 238 D HA 0.166 4.810 4.640 0.007 0.000 0.230 238 D C 0.317 176.621 176.300 0.007 0.000 1.143 238 D CA -0.241 53.764 54.000 0.007 0.000 0.834 238 D CB -0.376 40.428 40.800 0.006 0.000 0.944 238 D HN 0.446 nan 8.370 nan 0.000 0.504 239 L N 0.627 121.854 121.223 0.008 0.000 2.330 239 L HA 0.326 4.670 4.340 0.007 0.000 0.271 239 L C 0.494 177.368 176.870 0.008 0.000 1.013 239 L CA -1.227 53.617 54.840 0.007 0.000 0.816 239 L CB 1.868 43.932 42.059 0.008 0.000 1.287 239 L HN -0.073 nan 8.230 nan 0.000 0.435 240 S N 0.393 116.097 115.700 0.006 0.000 2.430 240 S HA 0.246 4.720 4.470 0.007 0.000 0.282 240 S C 0.006 174.611 174.600 0.007 0.000 1.186 240 S CA -0.727 57.477 58.200 0.006 0.000 1.060 240 S CB 0.494 63.697 63.200 0.005 0.000 0.966 240 S HN 0.506 nan 8.310 nan 0.000 0.501 241 S N 3.732 119.437 115.700 0.008 0.000 2.548 241 S HA 0.527 5.001 4.470 0.007 0.000 0.277 241 S C 0.200 174.805 174.600 0.008 0.000 1.315 241 S CA -0.575 57.631 58.200 0.010 0.000 1.050 241 S CB 0.083 63.290 63.200 0.012 0.000 0.918 241 S HN 0.731 nan 8.310 nan 0.000 0.497 242 I N 0.000 120.576 120.570 0.009 0.000 2.984 242 I HA 0.000 4.174 4.170 0.007 0.000 0.288 242 I CA 0.000 61.307 61.300 0.012 0.000 1.566 242 I CB 0.000 38.010 38.000 0.016 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494