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 3d3v_1_D DATA FIRST_RESID 1 DATA SEQUENCE KEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMSIY DATA SEQUENCE SNGDKEDGXX RFTAQLNKAS QYVSLLIRDS QPSDSATYLc AVTXXXXTDS DATA SEQUENCE WGKLQFGAGT QVVVTPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.039 0.000 0.988 1 K CA 0.000 56.307 56.287 0.034 0.000 0.838 1 K CB 0.000 32.519 32.500 0.031 0.000 1.064 2 E N 0.310 120.535 120.200 0.042 0.000 2.112 2 E HA -0.019 4.331 4.350 0.000 0.000 0.190 2 E C 0.137 176.780 176.600 0.072 0.000 0.979 2 E CA 0.988 57.419 56.400 0.053 0.000 0.814 2 E CB 0.481 30.207 29.700 0.045 0.000 0.762 2 E HN 0.095 nan 8.360 nan 0.000 0.460 3 V N 2.493 122.443 119.914 0.059 0.000 2.275 3 V HA 0.144 4.264 4.120 0.000 0.000 0.272 3 V C -0.264 175.863 176.094 0.055 0.000 1.028 3 V CA -0.381 61.958 62.300 0.065 0.000 0.810 3 V CB 0.983 32.822 31.823 0.026 0.000 1.043 3 V HN 0.077 nan 8.190 nan 0.000 0.453 4 E N 3.970 124.205 120.200 0.059 0.000 2.129 4 E HA 0.257 4.607 4.350 0.000 0.000 0.283 4 E C -0.291 176.347 176.600 0.063 0.000 1.080 4 E CA -0.194 56.240 56.400 0.056 0.000 0.867 4 E CB 0.806 30.537 29.700 0.051 0.000 1.056 4 E HN 0.729 nan 8.360 nan 0.000 0.404 5 Q N 4.248 124.089 119.800 0.069 0.000 2.309 5 Q HA 0.180 4.521 4.340 0.000 0.000 0.264 5 Q C -0.514 175.546 176.000 0.101 0.000 1.008 5 Q CA -0.945 54.912 55.803 0.090 0.000 0.853 5 Q CB 1.046 29.841 28.738 0.096 0.000 1.314 5 Q HN 0.519 nan 8.270 nan 0.000 0.448 6 N N 1.154 119.924 118.700 0.117 0.000 1.763 6 N HA -0.184 4.557 4.740 0.000 0.000 0.337 6 N C 0.469 176.037 175.510 0.097 0.000 1.240 6 N CA 1.041 54.156 53.050 0.108 0.000 0.785 6 N CB 0.676 39.237 38.487 0.123 0.000 1.003 6 N HN 0.781 nan 8.380 nan 0.000 0.508 7 S N 2.665 118.412 115.700 0.078 0.000 2.317 7 S HA 0.280 4.750 4.470 0.000 0.000 0.212 7 S C 1.067 175.711 174.600 0.072 0.000 1.030 7 S CA 0.654 58.896 58.200 0.070 0.000 0.970 7 S CB -0.627 62.607 63.200 0.056 0.000 0.928 7 S HN 1.145 nan 8.310 nan 0.000 0.451 8 G N 1.508 110.349 108.800 0.067 0.000 2.570 8 G HA2 0.264 4.224 3.960 0.000 0.000 0.686 8 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 8 G C -3.229 171.706 174.900 0.059 0.000 1.257 8 G CA -0.707 44.434 45.100 0.068 0.000 0.846 8 G HN 0.558 nan 8.290 nan 0.000 0.627 9 P HA 0.652 nan 4.420 nan 0.000 0.276 9 P C -0.717 176.619 177.300 0.060 0.000 1.244 9 P CA -0.734 62.406 63.100 0.067 0.000 0.801 9 P CB 1.049 32.790 31.700 0.068 0.000 1.006 10 L N 0.935 122.195 121.223 0.061 0.000 2.294 10 L HA 0.406 4.746 4.340 0.000 0.000 0.283 10 L C -0.207 176.688 176.870 0.042 0.000 1.015 10 L CA -0.001 54.866 54.840 0.044 0.000 0.831 10 L CB 1.094 43.172 42.059 0.033 0.000 1.217 10 L HN 0.240 nan 8.230 nan 0.000 0.420 11 S N 3.821 119.544 115.700 0.039 0.000 2.438 11 S HA 0.790 5.261 4.470 0.000 0.000 0.293 11 S C -0.740 173.876 174.600 0.027 0.000 1.141 11 S CA -0.522 57.701 58.200 0.039 0.000 1.080 11 S CB 0.494 63.719 63.200 0.042 0.000 0.978 11 S HN 0.445 nan 8.310 nan 0.000 0.479 12 V N 4.050 123.979 119.914 0.023 0.000 2.925 12 V HA 0.766 4.886 4.120 0.000 0.000 0.311 12 V C -2.705 173.397 176.094 0.013 0.000 1.104 12 V CA -2.353 59.955 62.300 0.013 0.000 0.954 12 V CB 1.722 33.546 31.823 0.002 0.000 1.022 12 V HN 0.613 nan 8.190 nan 0.000 0.427 13 P HA 0.415 nan 4.420 nan 0.000 0.284 13 P C -0.876 176.425 177.300 0.001 0.000 1.287 13 P CA -0.584 62.518 63.100 0.004 0.000 0.824 13 P CB 0.723 32.424 31.700 0.001 0.000 1.180 14 E N -0.468 119.730 120.200 -0.003 0.000 2.299 14 E HA 0.409 4.759 4.350 0.000 0.000 0.272 14 E C 0.801 177.397 176.600 -0.006 0.000 1.043 14 E CA -0.265 56.133 56.400 -0.003 0.000 0.895 14 E CB -0.573 29.123 29.700 -0.007 0.000 1.011 14 E HN 0.784 nan 8.360 nan 0.000 0.432 15 G N 2.033 110.829 108.800 -0.007 0.000 2.278 15 G HA2 -0.232 3.729 3.960 0.000 0.000 0.210 15 G HA3 -0.232 3.729 3.960 0.000 0.000 0.210 15 G C 0.434 175.327 174.900 -0.012 0.000 1.000 15 G CA -0.299 44.794 45.100 -0.010 0.000 0.635 15 G HN 0.898 nan 8.290 nan 0.000 0.495 16 A N 0.659 123.474 122.820 -0.009 0.000 2.366 16 A HA 0.676 4.997 4.320 0.000 0.000 0.249 16 A C 0.536 178.109 177.584 -0.019 0.000 1.084 16 A CA 0.139 52.169 52.037 -0.012 0.000 0.794 16 A CB 0.188 19.183 19.000 -0.008 0.000 1.034 16 A HN 0.742 nan 8.150 nan 0.000 0.491 17 I N 0.734 121.291 120.570 -0.022 0.000 2.353 17 I HA 0.411 4.581 4.170 0.000 0.000 0.293 17 I C 0.571 176.662 176.117 -0.044 0.000 0.992 17 I CA -0.133 61.147 61.300 -0.034 0.000 1.268 17 I CB 1.598 39.580 38.000 -0.030 0.000 1.387 17 I HN 0.638 nan 8.210 nan 0.000 0.478 18 A N 4.979 127.755 122.820 -0.072 0.000 2.937 18 A HA 0.366 4.687 4.320 0.000 0.000 0.338 18 A C 0.388 177.887 177.584 -0.142 0.000 1.273 18 A CA -0.505 51.475 52.037 -0.095 0.000 0.937 18 A CB 0.009 18.939 19.000 -0.117 0.000 1.133 18 A HN 0.762 nan 8.150 nan 0.000 0.491 19 S N 2.380 118.021 115.700 -0.099 0.000 2.516 19 S HA 0.502 4.972 4.470 0.000 0.000 0.282 19 S C -0.111 174.413 174.600 -0.127 0.000 1.286 19 S CA -0.064 58.069 58.200 -0.111 0.000 1.066 19 S CB -0.043 63.134 63.200 -0.039 0.000 0.884 19 S HN 0.484 nan 8.310 nan 0.000 0.491 20 L N 3.248 124.336 121.223 -0.225 0.000 2.322 20 L HA 0.634 4.974 4.340 0.000 0.000 0.269 20 L C -0.124 176.710 176.870 -0.061 0.000 1.012 20 L CA -1.066 53.668 54.840 -0.177 0.000 0.815 20 L CB 1.411 43.232 42.059 -0.397 0.000 1.295 20 L HN 0.629 nan 8.230 nan 0.000 0.438 21 N N 0.605 119.369 118.700 0.107 0.000 2.225 21 N HA 0.630 5.370 4.740 0.000 0.000 0.298 21 N C -1.379 174.234 175.510 0.172 0.000 1.076 21 N CA -0.437 52.657 53.050 0.074 0.000 0.792 21 N CB 2.401 40.975 38.487 0.146 0.000 1.498 21 N HN 0.745 nan 8.380 nan 0.000 0.474 22 c N -0.755 117.856 118.600 0.019 0.000 2.880 22 c HA 0.811 5.381 4.570 0.000 0.000 0.320 22 c C -0.081 174.004 174.090 -0.008 0.000 1.176 22 c CA -0.495 55.839 56.329 0.008 0.000 1.390 22 c CB 1.237 43.697 42.510 -0.083 0.000 1.846 22 c HN 0.636 nan 8.230 nan 0.000 0.478 23 T N 1.904 116.495 114.554 0.061 0.000 2.918 23 T HA 0.847 5.198 4.350 0.000 0.000 0.286 23 T C -1.069 173.684 174.700 0.088 0.000 1.026 23 T CA -0.189 61.943 62.100 0.052 0.000 1.031 23 T CB 1.039 69.942 68.868 0.059 0.000 1.046 23 T HN 1.113 nan 8.240 nan 0.000 0.479 24 Y N -0.287 120.027 120.300 0.023 0.000 2.638 24 Y HA 0.694 5.244 4.550 -0.000 0.000 0.339 24 Y C 0.791 176.710 175.900 0.032 0.000 1.084 24 Y CA -0.724 57.388 58.100 0.021 0.000 1.068 24 Y CB 1.234 39.715 38.460 0.034 0.000 1.294 24 Y HN 0.458 nan 8.280 nan 0.000 0.480 25 S N -1.216 114.631 115.700 0.245 0.000 2.575 25 S HA 0.125 4.595 4.470 0.000 0.000 0.230 25 S C -0.298 174.403 174.600 0.168 0.000 1.062 25 S CA 0.217 58.490 58.200 0.122 0.000 0.913 25 S CB -0.128 63.112 63.200 0.066 0.000 0.837 25 S HN 0.676 nan 8.310 nan 0.000 0.487 26 D N 2.186 122.724 120.400 0.229 0.000 2.358 26 D HA 0.252 4.893 4.640 0.000 0.000 0.258 26 D C 1.042 177.501 176.300 0.266 0.000 1.223 26 D CA -0.024 54.082 54.000 0.176 0.000 0.886 26 D CB 0.792 41.649 40.800 0.095 0.000 1.120 26 D HN 0.201 nan 8.370 nan 0.000 0.482 27 R N 2.222 122.830 120.500 0.180 0.000 2.148 27 R HA -0.039 4.301 4.340 0.000 0.000 0.227 27 R C 1.450 177.859 176.300 0.182 0.000 1.103 27 R CA 0.975 57.185 56.100 0.183 0.000 0.983 27 R CB 0.188 30.547 30.300 0.097 0.000 0.874 27 R HN 0.436 nan 8.270 nan 0.000 0.451 28 G N -0.176 108.697 108.800 0.121 0.000 3.434 28 G HA2 0.045 4.006 3.960 0.000 0.000 0.258 28 G HA3 0.045 4.006 3.960 0.000 0.000 0.258 28 G C -0.172 174.746 174.900 0.031 0.000 1.128 28 G CA -0.314 44.831 45.100 0.074 0.000 0.792 28 G HN 0.028 nan 8.290 nan 0.000 0.539 29 S N -0.146 115.572 115.700 0.030 0.000 2.568 29 S HA 0.163 4.634 4.470 0.000 0.000 0.282 29 S C 0.879 175.360 174.600 -0.199 0.000 1.338 29 S CA 0.158 58.252 58.200 -0.176 0.000 1.045 29 S CB 1.694 64.679 63.200 -0.357 0.000 0.873 29 S HN 0.510 nan 8.310 nan 0.000 0.516 30 Q N 0.131 119.653 119.800 -0.463 0.000 2.279 30 Q HA 0.215 4.555 4.340 0.000 0.000 0.261 30 Q C -0.401 175.306 176.000 -0.488 0.000 0.796 30 Q CA 0.134 55.754 55.803 -0.305 0.000 0.971 30 Q CB 0.807 29.462 28.738 -0.137 0.000 1.179 30 Q HN 0.579 nan 8.270 nan 0.000 0.505 31 S N -0.001 115.197 115.700 -0.835 0.000 2.542 31 S HA 0.692 5.162 4.470 0.000 0.000 0.293 31 S C -1.210 172.376 174.600 -1.690 0.000 1.089 31 S CA -0.545 57.099 58.200 -0.928 0.000 0.961 31 S CB 1.095 64.070 63.200 -0.376 0.000 1.062 31 S HN 0.101 nan 8.310 nan 0.000 0.483 32 F N 1.543 120.870 119.950 -1.039 0.000 2.561 32 F HA 0.703 5.230 4.527 0.001 0.000 0.313 32 F C -0.986 174.202 175.800 -1.021 0.000 1.126 32 F CA -0.791 56.648 58.000 -0.935 0.000 0.918 32 F CB 1.262 39.938 39.000 -0.539 0.000 1.199 32 F HN 0.383 nan 8.300 nan 0.000 0.444 33 F N 0.611 120.444 119.950 -0.195 0.000 2.588 33 F HA 0.549 5.076 4.527 -0.000 0.000 0.310 33 F C -1.296 174.347 175.800 -0.263 0.000 1.082 33 F CA -1.694 56.193 58.000 -0.189 0.000 0.929 33 F CB 1.663 40.602 39.000 -0.101 0.000 1.254 33 F HN 0.374 nan 8.300 nan 0.000 0.455 34 W N 1.947 123.315 121.300 0.112 0.000 2.587 34 W HA 0.648 5.309 4.660 0.002 0.000 0.324 34 W C -1.230 175.281 176.519 -0.013 0.000 1.040 34 W CA -0.566 56.829 57.345 0.083 0.000 1.222 34 W CB 1.431 30.876 29.460 -0.026 0.000 1.381 34 W HN 0.320 nan 8.180 nan 0.000 0.483 35 Y N 1.336 121.821 120.300 0.309 0.000 2.587 35 Y HA 0.591 5.142 4.550 0.002 0.000 0.337 35 Y C 0.019 175.928 175.900 0.015 0.000 1.065 35 Y CA -1.518 56.665 58.100 0.140 0.000 1.126 35 Y CB 2.008 40.558 38.460 0.151 0.000 1.279 35 Y HN 0.234 nan 8.280 nan 0.000 0.489 36 R N 2.065 122.556 120.500 -0.015 0.000 2.476 36 R HA 0.347 4.688 4.340 0.000 0.000 0.305 36 R C -1.584 174.481 176.300 -0.392 0.000 0.965 36 R CA -0.605 55.238 56.100 -0.428 0.000 0.867 36 R CB 1.212 31.169 30.300 -0.571 0.000 1.176 36 R HN 0.824 nan 8.270 nan 0.000 0.447 37 Q N 4.405 123.957 119.800 -0.414 0.000 2.401 37 Q HA 0.224 4.564 4.340 0.000 0.000 0.260 37 Q C -1.497 174.387 176.000 -0.193 0.000 1.034 37 Q CA -0.702 54.957 55.803 -0.240 0.000 0.737 37 Q CB 0.835 29.498 28.738 -0.125 0.000 1.227 37 Q HN 0.539 nan 8.270 nan 0.000 0.488 38 Y N 0.906 121.159 120.300 -0.078 0.000 2.336 38 Y HA 0.071 4.621 4.550 -0.000 0.000 0.331 38 Y C 0.896 176.778 175.900 -0.031 0.000 1.211 38 Y CA -0.001 58.069 58.100 -0.050 0.000 1.346 38 Y CB 1.277 39.720 38.460 -0.027 0.000 1.271 38 Y HN 0.490 nan 8.280 nan 0.000 0.538 39 S N 1.664 117.457 115.700 0.155 0.000 2.544 39 S HA 0.312 4.783 4.470 0.000 0.000 0.290 39 S C 1.155 175.794 174.600 0.065 0.000 1.276 39 S CA 0.781 59.030 58.200 0.081 0.000 1.075 39 S CB -0.568 62.674 63.200 0.070 0.000 0.849 39 S HN 1.181 nan 8.310 nan 0.000 0.494 40 G N 4.423 113.246 108.800 0.040 0.000 2.241 40 G HA2 -0.207 3.754 3.960 0.000 0.000 0.244 40 G HA3 -0.207 3.754 3.960 0.000 0.000 0.244 40 G C 0.171 175.087 174.900 0.028 0.000 0.998 40 G CA 0.530 45.647 45.100 0.028 0.000 0.621 40 G HN 0.805 nan 8.290 nan 0.000 0.519 41 K N 0.143 120.570 120.400 0.045 0.000 2.209 41 K HA 0.765 5.085 4.320 0.000 0.000 0.252 41 K C 0.186 176.794 176.600 0.013 0.000 1.062 41 K CA 0.026 56.337 56.287 0.040 0.000 1.003 41 K CB 0.689 33.236 32.500 0.079 0.000 1.495 41 K HN 0.698 nan 8.250 nan 0.000 0.641 42 S N 0.817 116.525 115.700 0.013 0.000 2.549 42 S HA 0.447 4.917 4.470 0.000 0.000 0.297 42 S C -2.560 172.031 174.600 -0.014 0.000 1.115 42 S CA -1.406 56.784 58.200 -0.017 0.000 1.059 42 S CB 1.157 64.353 63.200 -0.006 0.000 1.046 42 S HN 0.345 nan 8.310 nan 0.000 0.506 43 P HA 0.195 nan 4.420 nan 0.000 0.268 43 P C -0.812 176.583 177.300 0.159 0.000 1.204 43 P CA 0.098 63.202 63.100 0.008 0.000 0.768 43 P CB 0.419 32.041 31.700 -0.129 0.000 0.842 44 E N 2.720 123.025 120.200 0.175 0.000 2.224 44 E HA 0.310 4.660 4.350 0.000 0.000 0.265 44 E C -1.184 175.437 176.600 0.035 0.000 0.878 44 E CA -1.114 55.355 56.400 0.114 0.000 0.759 44 E CB 1.414 31.131 29.700 0.028 0.000 1.164 44 E HN 0.250 nan 8.360 nan 0.000 0.414 45 L N 6.438 127.577 121.223 -0.139 0.000 2.360 45 L HA 0.213 4.553 4.340 0.000 0.000 0.276 45 L C 0.466 177.203 176.870 -0.223 0.000 1.121 45 L CA 0.567 55.100 54.840 -0.511 0.000 0.845 45 L CB 0.558 42.254 42.059 -0.605 0.000 1.143 45 L HN 0.721 nan 8.230 nan 0.000 0.452 46 I N 1.700 122.156 120.570 -0.189 0.000 3.883 46 I HA 0.344 4.515 4.170 0.000 0.000 0.305 46 I C -0.056 176.049 176.117 -0.020 0.000 1.247 46 I CA 0.116 61.372 61.300 -0.073 0.000 1.350 46 I CB 0.304 38.192 38.000 -0.188 0.000 1.194 46 I HN 0.384 nan 8.210 nan 0.000 0.441 47 M N 2.074 121.662 119.600 -0.020 0.000 2.206 47 M HA 0.402 4.882 4.480 0.000 0.000 0.272 47 M C -1.281 175.079 176.300 0.099 0.000 1.012 47 M CA -0.345 54.993 55.300 0.063 0.000 0.986 47 M CB 1.908 34.571 32.600 0.105 0.000 1.740 47 M HN 0.006 nan 8.290 nan 0.000 0.472 48 S N 4.305 120.033 115.700 0.047 0.000 2.451 48 S HA 0.804 5.274 4.470 0.000 0.000 0.301 48 S C -0.369 174.021 174.600 -0.349 0.000 1.116 48 S CA -0.732 57.454 58.200 -0.022 0.000 1.093 48 S CB 2.139 65.332 63.200 -0.011 0.000 1.017 48 S HN 0.744 nan 8.310 nan 0.000 0.482 49 I N 2.369 122.673 120.570 -0.444 0.000 2.582 49 I HA 0.429 4.599 4.170 0.000 0.000 0.292 49 I C -1.268 174.656 176.117 -0.321 0.000 1.066 49 I CA -0.851 60.238 61.300 -0.350 0.000 1.053 49 I CB 1.601 39.556 38.000 -0.075 0.000 1.241 49 I HN 0.740 nan 8.210 nan 0.000 0.421 50 Y N 4.226 124.586 120.300 0.100 0.000 2.426 50 Y HA 0.316 4.866 4.550 -0.000 0.000 0.249 50 Y C 0.618 176.593 175.900 0.125 0.000 1.103 50 Y CA -0.304 57.853 58.100 0.096 0.000 1.256 50 Y CB 0.374 38.859 38.460 0.042 0.000 1.208 50 Y HN 0.547 nan 8.280 nan 0.000 0.519 51 S N -1.248 114.577 115.700 0.210 0.000 2.596 51 S HA 0.374 4.845 4.470 0.000 0.000 0.270 51 S C -1.181 173.461 174.600 0.070 0.000 1.155 51 S CA -1.245 57.038 58.200 0.139 0.000 0.827 51 S CB 1.340 64.613 63.200 0.121 0.000 1.130 51 S HN -0.024 nan 8.310 nan 0.000 0.467 52 N N 0.861 119.589 118.700 0.046 0.000 2.353 52 N HA 0.543 5.283 4.740 0.000 0.000 0.248 52 N C 0.706 176.231 175.510 0.025 0.000 1.240 52 N CA 2.099 55.161 53.050 0.020 0.000 0.862 52 N CB 0.141 38.641 38.487 0.022 0.000 1.086 52 N HN 1.280 nan 8.380 nan 0.000 0.453 53 G N 1.407 110.219 108.800 0.020 0.000 2.318 53 G HA2 -0.081 3.880 3.960 0.000 0.000 0.367 53 G HA3 -0.081 3.880 3.960 0.000 0.000 0.367 53 G C -1.895 173.022 174.900 0.029 0.000 1.260 53 G CA -0.841 44.275 45.100 0.027 0.000 1.055 53 G HN 0.559 nan 8.290 nan 0.000 0.484 54 D N 0.387 120.806 120.400 0.030 0.000 2.163 54 D HA 0.595 5.235 4.640 0.000 0.000 0.248 54 D C 0.060 176.381 176.300 0.034 0.000 1.035 54 D CA -0.318 53.701 54.000 0.031 0.000 0.872 54 D CB 1.973 42.790 40.800 0.027 0.000 1.183 54 D HN 0.628 nan 8.370 nan 0.000 0.445 55 K N 1.324 121.747 120.400 0.037 0.000 2.413 55 K HA 0.292 4.613 4.320 0.000 0.000 0.257 55 K C -0.887 175.741 176.600 0.048 0.000 0.946 55 K CA -0.595 55.718 56.287 0.043 0.000 0.823 55 K CB 1.406 33.931 32.500 0.042 0.000 1.109 55 K HN 0.335 nan 8.250 nan 0.000 0.427 56 E N 2.556 122.783 120.200 0.045 0.000 2.204 56 E HA 0.156 4.506 4.350 0.000 0.000 0.276 56 E C -1.310 175.321 176.600 0.051 0.000 0.974 56 E CA -0.472 55.954 56.400 0.043 0.000 0.815 56 E CB 1.419 31.134 29.700 0.025 0.000 1.119 56 E HN 0.591 nan 8.360 nan 0.000 0.393 57 D N 2.492 122.925 120.400 0.054 0.000 2.826 57 D HA 0.251 4.891 4.640 0.000 0.000 0.239 57 D C -0.114 176.176 176.300 -0.016 0.000 1.329 57 D CA 0.499 54.531 54.000 0.053 0.000 0.854 57 D CB 0.142 41.016 40.800 0.123 0.000 1.494 57 D HN 0.759 nan 8.370 nan 0.000 0.540 62 F N 1.460 121.379 119.950 -0.052 0.000 2.371 62 F HA 0.505 5.033 4.527 0.001 0.000 0.329 62 F C 0.607 176.359 175.800 -0.079 0.000 1.107 62 F CA -0.178 57.768 58.000 -0.089 0.000 1.137 62 F CB 1.300 40.254 39.000 -0.078 0.000 1.214 62 F HN -0.315 nan 8.300 nan 0.000 0.536 63 T N 1.431 116.042 114.554 0.096 0.000 3.293 63 T HA 0.637 4.987 4.350 0.000 0.000 0.320 63 T C -0.729 173.953 174.700 -0.031 0.000 0.995 63 T CA -0.673 61.446 62.100 0.031 0.000 1.041 63 T CB 1.247 70.120 68.868 0.009 0.000 1.058 63 T HN 0.786 nan 8.240 nan 0.000 0.453 64 A N 3.343 126.161 122.820 -0.003 0.000 2.303 64 A HA 0.814 5.134 4.320 0.000 0.000 0.317 64 A C -0.199 177.407 177.584 0.036 0.000 1.149 64 A CA -0.569 51.475 52.037 0.011 0.000 0.822 64 A CB 0.982 20.051 19.000 0.114 0.000 1.131 64 A HN 0.734 nan 8.150 nan 0.000 0.493 65 Q N -0.330 119.500 119.800 0.050 0.000 2.387 65 Q HA 0.657 4.997 4.340 0.000 0.000 0.273 65 Q C -1.887 174.129 176.000 0.028 0.000 1.089 65 Q CA -0.780 55.053 55.803 0.050 0.000 0.824 65 Q CB 2.440 31.228 28.738 0.084 0.000 1.367 65 Q HN 0.645 nan 8.270 nan 0.000 0.443 66 L N 2.292 123.516 121.223 0.001 0.000 2.438 66 L HA 0.528 4.868 4.340 0.000 0.000 0.270 66 L C -1.790 175.064 176.870 -0.026 0.000 0.972 66 L CA -0.233 54.558 54.840 -0.082 0.000 0.831 66 L CB 1.936 43.875 42.059 -0.201 0.000 1.273 66 L HN 0.512 nan 8.230 nan 0.000 0.405 67 N N 3.932 122.634 118.700 0.003 0.000 2.573 67 N HA 0.298 5.038 4.740 0.000 0.000 0.262 67 N C 0.045 175.546 175.510 -0.015 0.000 1.029 67 N CA -0.250 52.812 53.050 0.019 0.000 0.882 67 N CB 1.544 40.072 38.487 0.070 0.000 1.204 67 N HN 0.728 nan 8.380 nan 0.000 0.519 68 K N 1.321 121.712 120.400 -0.016 0.000 2.296 68 K HA 0.081 4.401 4.320 0.000 0.000 0.200 68 K C 1.571 178.185 176.600 0.024 0.000 1.048 68 K CA 0.729 57.041 56.287 0.043 0.000 0.966 68 K CB 0.312 32.866 32.500 0.089 0.000 0.754 68 K HN 0.505 nan 8.250 nan 0.000 0.466 69 A N 0.412 123.231 122.820 -0.002 0.000 1.968 69 A HA -0.078 4.242 4.320 0.000 0.000 0.217 69 A C 2.012 179.567 177.584 -0.049 0.000 1.169 69 A CA 1.642 53.670 52.037 -0.015 0.000 0.638 69 A CB -0.076 18.916 19.000 -0.014 0.000 0.812 69 A HN 0.178 nan 8.150 nan 0.000 0.446 70 S N -1.770 113.888 115.700 -0.070 0.000 2.603 70 S HA 0.229 4.699 4.470 0.000 0.000 0.232 70 S C -0.092 174.416 174.600 -0.152 0.000 1.016 70 S CA 0.087 58.227 58.200 -0.100 0.000 0.976 70 S CB -0.273 62.864 63.200 -0.105 0.000 0.921 70 S HN 0.510 nan 8.310 nan 0.000 0.516 71 Q N 0.393 120.056 119.800 -0.227 0.000 2.451 71 Q HA -0.212 4.128 4.340 0.000 0.000 0.334 71 Q C -1.111 174.634 176.000 -0.424 0.000 1.462 71 Q CA 0.814 56.224 55.803 -0.655 0.000 0.876 71 Q CB -1.913 26.222 28.738 -1.004 0.000 1.125 71 Q HN 0.698 nan 8.270 nan 0.000 0.358 72 Y N -0.616 119.548 120.300 -0.227 0.000 2.362 72 Y HA 0.577 5.127 4.550 -0.001 0.000 0.326 72 Y C -1.156 174.740 175.900 -0.007 0.000 1.083 72 Y CA -0.980 57.074 58.100 -0.078 0.000 1.073 72 Y CB 1.481 39.899 38.460 -0.070 0.000 1.211 72 Y HN 0.000 nan 8.280 nan 0.000 0.433 73 V N 5.163 124.907 119.914 -0.284 0.000 2.495 73 V HA 0.692 4.813 4.120 0.000 0.000 0.298 73 V C -0.244 175.735 176.094 -0.192 0.000 1.031 73 V CA -0.448 61.730 62.300 -0.202 0.000 0.871 73 V CB 1.187 32.918 31.823 -0.153 0.000 0.988 73 V HN 0.815 nan 8.190 nan 0.000 0.432 74 S N 4.711 120.378 115.700 -0.055 0.000 2.689 74 S HA 0.933 5.404 4.470 0.000 0.000 0.306 74 S C -1.144 173.424 174.600 -0.054 0.000 1.104 74 S CA -0.746 57.416 58.200 -0.062 0.000 0.973 74 S CB 2.071 65.202 63.200 -0.115 0.000 1.121 74 S HN 0.978 nan 8.310 nan 0.000 0.523 75 L N 1.507 122.455 121.223 -0.458 0.000 2.580 75 L HA 0.660 5.000 4.340 0.000 0.000 0.266 75 L C -2.283 174.290 176.870 -0.495 0.000 0.955 75 L CA -0.410 53.979 54.840 -0.753 0.000 0.886 75 L CB 1.494 42.491 42.059 -1.769 0.000 1.263 75 L HN 0.758 nan 8.230 nan 0.000 0.406 76 L N 5.992 127.049 121.223 -0.276 0.000 2.322 76 L HA 0.563 4.903 4.340 0.000 0.000 0.281 76 L C -0.365 176.439 176.870 -0.109 0.000 1.014 76 L CA -0.083 54.653 54.840 -0.174 0.000 0.815 76 L CB 1.767 43.773 42.059 -0.088 0.000 1.247 76 L HN 0.486 nan 8.230 nan 0.000 0.421 77 I N 4.018 124.526 120.570 -0.102 0.000 2.310 77 I HA 0.331 4.502 4.170 0.000 0.000 0.287 77 I C 0.366 176.470 176.117 -0.022 0.000 1.073 77 I CA -0.578 60.724 61.300 0.005 0.000 1.216 77 I CB 0.449 38.445 38.000 -0.006 0.000 1.415 77 I HN 0.607 nan 8.210 nan 0.000 0.480 78 R N 6.111 126.595 120.500 -0.026 0.000 2.442 78 R HA 0.029 4.369 4.340 0.000 0.000 0.291 78 R C -0.393 175.880 176.300 -0.045 0.000 1.069 78 R CA 0.035 56.112 56.100 -0.037 0.000 1.022 78 R CB 0.518 30.794 30.300 -0.039 0.000 0.976 78 R HN 0.707 nan 8.270 nan 0.000 0.443 79 D N 2.503 122.882 120.400 -0.034 0.000 3.729 79 D HA -0.144 4.496 4.640 0.000 0.000 0.242 79 D C -1.355 174.930 176.300 -0.025 0.000 1.091 79 D CA 0.864 54.846 54.000 -0.031 0.000 1.096 79 D CB -0.557 40.220 40.800 -0.039 0.000 0.901 79 D HN 0.556 nan 8.370 nan 0.000 0.416 80 S N 2.195 117.889 115.700 -0.011 0.000 2.548 80 S HA 0.398 4.868 4.470 0.000 0.000 0.277 80 S C 0.432 175.039 174.600 0.012 0.000 1.315 80 S CA -0.682 57.523 58.200 0.008 0.000 1.050 80 S CB 1.607 64.816 63.200 0.014 0.000 0.918 80 S HN 0.428 nan 8.310 nan 0.000 0.497 81 Q N 1.903 121.721 119.800 0.030 0.000 2.193 81 Q HA 0.371 4.711 4.340 0.000 0.000 0.246 81 Q C -1.802 174.227 176.000 0.048 0.000 0.959 81 Q CA -2.009 53.813 55.803 0.031 0.000 0.904 81 Q CB 0.533 29.294 28.738 0.040 0.000 1.238 81 Q HN 0.244 nan 8.270 nan 0.000 0.469 82 P HA -0.065 nan 4.420 nan 0.000 0.225 82 P C 0.019 177.360 177.300 0.067 0.000 1.156 82 P CA 0.805 63.927 63.100 0.037 0.000 0.787 82 P CB 0.245 31.945 31.700 0.000 0.000 0.802 83 S N -1.558 114.185 115.700 0.070 0.000 2.906 83 S HA 0.030 4.501 4.470 0.000 0.000 0.234 83 S C 0.754 175.516 174.600 0.271 0.000 0.973 83 S CA 0.217 58.476 58.200 0.099 0.000 1.036 83 S CB -0.866 62.366 63.200 0.053 0.000 0.798 83 S HN 0.014 nan 8.310 nan 0.000 0.498 84 D N 1.064 121.628 120.400 0.272 0.000 2.433 84 D HA 0.154 4.794 4.640 0.000 0.000 0.211 84 D C -0.361 176.172 176.300 0.388 0.000 1.114 84 D CA 0.032 54.251 54.000 0.365 0.000 0.837 84 D CB 0.570 41.534 40.800 0.273 0.000 0.984 84 D HN 0.297 nan 8.370 nan 0.000 0.505 85 S N 1.141 117.029 115.700 0.313 0.000 2.465 85 S HA 0.499 4.970 4.470 0.000 0.000 0.307 85 S C 0.300 175.084 174.600 0.307 0.000 1.187 85 S CA -0.230 58.128 58.200 0.264 0.000 1.141 85 S CB 0.563 63.865 63.200 0.170 0.000 1.108 85 S HN 0.319 nan 8.310 nan 0.000 0.525 86 A N 2.703 125.653 122.820 0.216 0.000 2.506 86 A HA 0.836 5.157 4.320 0.000 0.000 0.305 86 A C -0.290 177.301 177.584 0.010 0.000 1.166 86 A CA -0.754 51.294 52.037 0.020 0.000 0.638 86 A CB 0.865 19.603 19.000 -0.436 0.000 1.336 86 A HN 0.565 nan 8.150 nan 0.000 0.493 87 T N -0.821 113.669 114.554 -0.106 0.000 2.823 87 T HA 0.670 5.020 4.350 0.000 0.000 0.279 87 T C -1.663 172.951 174.700 -0.144 0.000 0.998 87 T CA -0.152 61.943 62.100 -0.007 0.000 0.994 87 T CB 0.473 69.371 68.868 0.049 0.000 0.960 87 T HN 0.465 nan 8.240 nan 0.000 0.448 88 Y N 4.505 124.856 120.300 0.084 0.000 2.356 88 Y HA 0.492 5.043 4.550 0.001 0.000 0.334 88 Y C -0.326 175.752 175.900 0.297 0.000 0.958 88 Y CA -1.339 56.856 58.100 0.158 0.000 1.196 88 Y CB 1.189 39.705 38.460 0.094 0.000 1.137 88 Y HN 0.405 nan 8.280 nan 0.000 0.485 89 L N 4.009 125.461 121.223 0.382 0.000 2.275 89 L HA 0.314 4.654 4.340 0.000 0.000 0.288 89 L C 0.263 177.308 176.870 0.291 0.000 1.046 89 L CA -0.927 54.103 54.840 0.316 0.000 0.805 89 L CB 0.567 42.776 42.059 0.251 0.000 1.193 89 L HN 0.743 nan 8.230 nan 0.000 0.426 90 c N 3.722 122.299 118.600 -0.038 0.000 2.369 90 c HA 0.891 5.461 4.570 0.000 0.000 0.358 90 c C 0.337 174.259 174.090 -0.280 0.000 1.274 90 c CA -0.338 55.656 56.329 -0.557 0.000 1.935 90 c CB 0.023 41.944 42.510 -0.981 0.000 2.431 90 c HN 0.999 nan 8.230 nan 0.000 0.545 91 A N 4.628 127.265 122.820 -0.304 0.000 2.498 91 A HA 0.882 5.202 4.320 0.000 0.000 0.298 91 A C -1.291 176.106 177.584 -0.312 0.000 1.075 91 A CA -0.487 51.322 52.037 -0.380 0.000 0.714 91 A CB 1.738 20.340 19.000 -0.664 0.000 1.299 91 A HN 1.252 nan 8.150 nan 0.000 0.407 92 V N 0.395 120.099 119.914 -0.351 0.000 2.851 92 V HA 0.796 4.916 4.120 0.000 0.000 0.307 92 V C -0.077 175.776 176.094 -0.402 0.000 1.129 92 V CA 0.001 62.026 62.300 -0.458 0.000 0.932 92 V CB 2.205 33.799 31.823 -0.383 0.000 1.024 92 V HN 1.263 nan 8.190 nan 0.000 0.426 99 D N -0.136 120.237 120.400 -0.046 0.000 2.764 99 D HA 0.240 4.880 4.640 0.000 0.000 0.293 99 D C 0.220 176.540 176.300 0.033 0.000 1.287 99 D CA -0.156 53.834 54.000 -0.017 0.000 0.768 99 D CB 1.068 41.867 40.800 -0.001 0.000 1.288 99 D HN -0.137 nan 8.370 nan 0.000 0.426 100 S N -1.030 114.674 115.700 0.006 0.000 2.441 100 S HA -0.126 4.344 4.470 0.000 0.000 0.242 100 S C 0.255 174.991 174.600 0.227 0.000 1.018 100 S CA 1.382 59.600 58.200 0.029 0.000 0.988 100 S CB -0.315 62.796 63.200 -0.149 0.000 0.778 100 S HN 0.469 nan 8.310 nan 0.000 0.498 101 W N 0.270 121.563 121.300 -0.011 0.000 2.324 101 W HA 0.442 5.102 4.660 0.000 0.000 0.316 101 W C 0.590 177.102 176.519 -0.012 0.000 0.927 101 W CA -0.954 56.386 57.345 -0.009 0.000 1.438 101 W CB -0.378 29.076 29.460 -0.010 0.000 1.085 101 W HN 0.054 nan 8.180 nan 0.000 0.532 102 G N 1.757 110.671 108.800 0.190 0.000 2.338 102 G HA2 0.364 4.324 3.960 0.000 0.000 0.298 102 G HA3 0.364 4.324 3.960 0.000 0.000 0.298 102 G C 0.056 174.988 174.900 0.054 0.000 1.140 102 G CA -0.533 44.621 45.100 0.091 0.000 0.860 102 G HN -0.147 nan 8.290 nan 0.000 0.470 103 K N 0.736 121.153 120.400 0.029 0.000 2.578 103 K HA -0.103 4.217 4.320 0.000 0.000 0.279 103 K C 0.038 176.637 176.600 -0.002 0.000 0.983 103 K CA -0.176 56.123 56.287 0.019 0.000 1.078 103 K CB 0.599 33.107 32.500 0.013 0.000 0.852 103 K HN 0.307 nan 8.250 nan 0.000 0.490 104 L N 3.915 125.139 121.223 0.001 0.000 2.369 104 L HA 0.005 4.345 4.340 0.000 0.000 0.279 104 L C -0.338 176.447 176.870 -0.140 0.000 1.108 104 L CA 0.405 55.192 54.840 -0.089 0.000 0.852 104 L CB 0.685 42.689 42.059 -0.090 0.000 1.169 104 L HN 0.407 nan 8.230 nan 0.000 0.452 105 Q N 5.745 125.428 119.800 -0.194 0.000 2.389 105 Q HA 0.227 4.567 4.340 0.000 0.000 0.244 105 Q C -0.944 174.917 176.000 -0.232 0.000 1.056 105 Q CA 0.163 55.888 55.803 -0.131 0.000 0.908 105 Q CB 0.333 29.010 28.738 -0.101 0.000 1.273 105 Q HN 0.476 nan 8.270 nan 0.000 0.471 106 F N 0.158 120.077 119.950 -0.053 0.000 2.384 106 F HA 0.417 4.944 4.527 0.000 0.000 0.338 106 F C 1.464 177.235 175.800 -0.049 0.000 1.103 106 F CA -0.105 57.852 58.000 -0.072 0.000 1.157 106 F CB 0.938 39.872 39.000 -0.110 0.000 1.167 106 F HN 0.454 nan 8.300 nan 0.000 0.529 107 G N 0.618 109.484 108.800 0.109 0.000 2.563 107 G HA2 0.421 4.382 3.960 0.000 0.000 0.283 107 G HA3 0.421 4.382 3.960 0.000 0.000 0.283 107 G C 0.636 175.598 174.900 0.102 0.000 1.309 107 G CA -0.128 45.017 45.100 0.076 0.000 1.022 107 G HN 0.833 nan 8.290 nan 0.000 0.501 108 A N -1.583 121.285 122.820 0.080 0.000 1.930 108 A HA 0.539 4.859 4.320 0.000 0.000 0.215 108 A C 1.401 179.029 177.584 0.074 0.000 1.176 108 A CA 1.637 53.714 52.037 0.067 0.000 0.632 108 A CB -0.647 18.387 19.000 0.057 0.000 0.819 108 A HN 2.486 nan 8.150 nan 0.000 0.445 109 G N -1.943 106.920 108.800 0.105 0.000 2.841 109 G HA2 0.337 4.297 3.960 0.000 0.000 0.684 109 G HA3 0.337 4.297 3.960 0.000 0.000 0.684 109 G C -0.364 174.620 174.900 0.139 0.000 1.273 109 G CA -0.110 45.068 45.100 0.131 0.000 0.811 109 G HN 1.102 nan 8.290 nan 0.000 0.631 110 T N 0.001 114.668 114.554 0.189 0.000 2.771 110 T HA 0.631 4.981 4.350 0.000 0.000 0.281 110 T C 0.241 175.049 174.700 0.180 0.000 0.982 110 T CA 0.026 62.225 62.100 0.165 0.000 0.978 110 T CB 1.456 70.422 68.868 0.164 0.000 0.930 110 T HN 1.016 nan 8.240 nan 0.000 0.447 111 Q N 3.953 123.836 119.800 0.137 0.000 2.288 111 Q HA 0.539 4.879 4.340 0.000 0.000 0.258 111 Q C -1.344 174.745 176.000 0.149 0.000 0.957 111 Q CA -0.621 55.266 55.803 0.140 0.000 0.919 111 Q CB 0.909 29.707 28.738 0.101 0.000 1.185 111 Q HN 0.577 nan 8.270 nan 0.000 0.408 112 V N 5.125 125.160 119.914 0.202 0.000 2.384 112 V HA 0.353 4.474 4.120 0.000 0.000 0.287 112 V C -0.572 175.613 176.094 0.152 0.000 1.020 112 V CA -0.784 61.615 62.300 0.164 0.000 0.850 112 V CB 1.705 33.634 31.823 0.177 0.000 0.987 112 V HN 0.678 nan 8.190 nan 0.000 0.436 113 V N 5.898 125.875 119.914 0.105 0.000 2.334 113 V HA 0.335 4.455 4.120 0.000 0.000 0.281 113 V C 0.011 176.150 176.094 0.074 0.000 1.016 113 V CA -0.617 61.739 62.300 0.094 0.000 0.832 113 V CB 1.707 33.577 31.823 0.078 0.000 0.999 113 V HN 0.606 nan 8.190 nan 0.000 0.439 114 V N 5.162 125.123 119.914 0.079 0.000 2.389 114 V HA 0.246 4.366 4.120 0.000 0.000 0.264 114 V C 0.929 177.043 176.094 0.033 0.000 1.049 114 V CA -0.191 62.141 62.300 0.054 0.000 0.932 114 V CB 1.432 33.292 31.823 0.060 0.000 1.011 114 V HN 1.026 nan 8.190 nan 0.000 0.475 115 T N 5.582 120.148 114.554 0.021 0.000 2.907 115 T HA 0.470 4.821 4.350 0.000 0.000 0.298 115 T C -2.162 172.528 174.700 -0.018 0.000 1.017 115 T CA -1.499 60.602 62.100 0.002 0.000 1.118 115 T CB 1.675 70.549 68.868 0.010 0.000 0.948 115 T HN 0.505 nan 8.240 nan 0.000 0.531 116 P HA 0.363 nan 4.420 nan 0.000 0.281 116 P C -0.896 176.364 177.300 -0.067 0.000 1.264 116 P CA -0.625 62.437 63.100 -0.063 0.000 0.824 116 P CB 0.793 32.431 31.700 -0.103 0.000 1.092 117 D N 1.448 121.811 120.400 -0.061 0.000 2.374 117 D HA 0.209 4.849 4.640 0.000 0.000 0.240 117 D C -0.031 176.224 176.300 -0.075 0.000 1.229 117 D CA 0.099 54.069 54.000 -0.051 0.000 0.895 117 D CB -0.121 40.660 40.800 -0.031 0.000 1.046 117 D HN 0.182 nan 8.370 nan 0.000 0.498 118 I N 1.372 121.893 120.570 -0.082 0.000 2.308 118 I HA 0.115 4.285 4.170 0.000 0.000 0.293 118 I C 1.406 177.506 176.117 -0.028 0.000 1.078 118 I CA -0.408 60.840 61.300 -0.087 0.000 1.292 118 I CB 1.061 38.990 38.000 -0.118 0.000 1.423 118 I HN 0.029 nan 8.210 nan 0.000 0.493 119 Q N 4.291 124.090 119.800 -0.002 0.000 2.172 119 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 119 Q C 0.121 176.137 176.000 0.027 0.000 0.964 119 Q CA 1.501 57.315 55.803 0.018 0.000 0.855 119 Q CB 0.098 28.856 28.738 0.033 0.000 0.918 119 Q HN 0.815 nan 8.270 nan 0.000 0.444 120 N N 0.287 119.012 118.700 0.043 0.000 2.701 120 N HA 0.237 4.978 4.740 0.000 0.000 0.258 120 N C -2.865 172.678 175.510 0.056 0.000 1.262 120 N CA -1.216 51.860 53.050 0.043 0.000 0.780 120 N CB 1.117 39.630 38.487 0.042 0.000 1.380 120 N HN -0.084 nan 8.380 nan 0.000 0.548 121 P HA 0.298 nan 4.420 nan 0.000 0.279 121 P C -1.370 175.958 177.300 0.047 0.000 1.239 121 P CA -0.013 63.107 63.100 0.033 0.000 0.789 121 P CB 0.943 32.654 31.700 0.018 0.000 0.933 122 D N 1.486 121.921 120.400 0.058 0.000 2.389 122 D HA 0.258 4.899 4.640 0.000 0.000 0.256 122 D C -2.896 173.439 176.300 0.058 0.000 1.239 122 D CA -2.179 51.853 54.000 0.054 0.000 0.925 122 D CB 0.893 41.718 40.800 0.042 0.000 1.145 122 D HN 0.008 nan 8.370 nan 0.000 0.542 123 P HA 0.327 nan 4.420 nan 0.000 0.261 123 P C -0.851 176.462 177.300 0.022 0.000 1.183 123 P CA 0.115 63.262 63.100 0.078 0.000 0.761 123 P CB 0.735 32.493 31.700 0.098 0.000 0.785 124 A N 3.247 126.052 122.820 -0.025 0.000 2.455 124 A HA 0.599 4.919 4.320 0.000 0.000 0.300 124 A C -1.101 176.269 177.584 -0.357 0.000 1.040 124 A CA -0.546 51.366 52.037 -0.208 0.000 0.697 124 A CB 1.386 20.247 19.000 -0.232 0.000 1.265 124 A HN 0.266 nan 8.150 nan 0.000 0.407 125 V N 2.499 122.148 119.914 -0.442 0.000 2.459 125 V HA 0.647 4.768 4.120 0.000 0.000 0.295 125 V C -1.107 174.771 176.094 -0.360 0.000 1.029 125 V CA -0.435 61.696 62.300 -0.281 0.000 0.874 125 V CB 0.845 32.650 31.823 -0.031 0.000 0.985 125 V HN 0.775 nan 8.190 nan 0.000 0.438 126 Y N 1.733 122.118 120.300 0.143 0.000 2.576 126 Y HA 0.640 5.190 4.550 0.000 0.000 0.346 126 Y C -0.019 175.949 175.900 0.114 0.000 1.018 126 Y CA -1.115 57.056 58.100 0.119 0.000 1.050 126 Y CB 1.911 40.448 38.460 0.129 0.000 1.280 126 Y HN 0.564 nan 8.280 nan 0.000 0.474 127 Q N 2.020 121.974 119.800 0.257 0.000 2.316 127 Q HA 0.716 5.057 4.340 0.000 0.000 0.264 127 Q C -1.919 174.163 176.000 0.137 0.000 0.987 127 Q CA -0.616 55.282 55.803 0.160 0.000 0.852 127 Q CB 1.133 29.919 28.738 0.081 0.000 1.287 127 Q HN 0.703 nan 8.270 nan 0.000 0.448 128 L N 3.486 124.787 121.223 0.130 0.000 2.341 128 L HA 0.646 4.986 4.340 0.000 0.000 0.278 128 L C -0.143 176.774 176.870 0.079 0.000 1.005 128 L CA -0.933 53.965 54.840 0.097 0.000 0.818 128 L CB 1.673 43.794 42.059 0.104 0.000 1.259 128 L HN 0.531 nan 8.230 nan 0.000 0.418 129 R N 1.053 121.587 120.500 0.056 0.000 2.549 129 R HA 0.305 4.645 4.340 0.000 0.000 0.267 129 R C -0.550 175.773 176.300 0.038 0.000 1.045 129 R CA -0.834 55.295 56.100 0.048 0.000 1.115 129 R CB 1.206 31.527 30.300 0.036 0.000 1.121 129 R HN 0.675 nan 8.270 nan 0.000 0.543 130 D N -0.176 120.243 120.400 0.033 0.000 2.440 130 D HA -0.035 4.605 4.640 0.000 0.000 0.269 130 D C 0.807 177.116 176.300 0.015 0.000 1.249 130 D CA -0.299 53.714 54.000 0.021 0.000 1.055 130 D CB 0.321 41.130 40.800 0.014 0.000 1.104 130 D HN 0.439 nan 8.370 nan 0.000 0.561 131 S N -0.997 114.708 115.700 0.009 0.000 2.388 131 S HA 0.002 4.472 4.470 0.000 0.000 0.223 131 S C 1.191 175.795 174.600 0.008 0.000 1.034 131 S CA 0.652 58.856 58.200 0.007 0.000 0.963 131 S CB 0.016 63.218 63.200 0.003 0.000 0.827 131 S HN 0.524 nan 8.310 nan 0.000 0.481 132 K N -0.141 120.264 120.400 0.008 0.000 3.857 132 K HA 0.418 4.738 4.320 0.000 0.000 0.259 132 K C -0.329 176.278 176.600 0.012 0.000 1.373 132 K CA 0.082 56.374 56.287 0.009 0.000 1.484 132 K CB 0.204 32.708 32.500 0.005 0.000 2.418 132 K HN 0.104 nan 8.250 nan 0.000 0.500 133 S N 1.006 116.713 115.700 0.012 0.000 2.356 133 S HA 0.342 4.812 4.470 0.000 0.000 0.171 133 S C -1.730 172.880 174.600 0.017 0.000 1.399 133 S CA -0.321 57.888 58.200 0.016 0.000 1.225 133 S CB 0.709 63.918 63.200 0.015 0.000 1.271 133 S HN 0.254 nan 8.310 nan 0.000 0.427 134 S N 2.184 117.897 115.700 0.021 0.000 2.647 134 S HA 0.371 4.841 4.470 0.000 0.000 0.300 134 S C -0.923 173.703 174.600 0.044 0.000 1.129 134 S CA -0.602 57.613 58.200 0.025 0.000 1.029 134 S CB 0.923 64.128 63.200 0.008 0.000 1.007 134 S HN 0.619 nan 8.310 nan 0.000 0.484 135 D N 4.726 125.161 120.400 0.058 0.000 2.845 135 D HA 0.157 4.797 4.640 0.000 0.000 0.235 135 D C -0.095 176.270 176.300 0.109 0.000 1.158 135 D CA 0.186 54.230 54.000 0.073 0.000 0.990 135 D CB 0.119 40.957 40.800 0.063 0.000 1.094 135 D HN 0.455 nan 8.370 nan 0.000 0.486 136 K N -1.282 119.193 120.400 0.126 0.000 2.542 136 K HA 0.446 4.767 4.320 0.000 0.000 0.259 136 K C -0.909 175.803 176.600 0.186 0.000 0.932 136 K CA -0.731 55.673 56.287 0.195 0.000 0.820 136 K CB 1.767 34.436 32.500 0.282 0.000 1.345 136 K HN -0.237 nan 8.250 nan 0.000 0.432 137 S N 0.392 116.233 115.700 0.235 0.000 2.722 137 S HA 0.626 5.096 4.470 0.000 0.000 0.292 137 S C -0.834 173.943 174.600 0.296 0.000 1.135 137 S CA -0.694 57.626 58.200 0.199 0.000 1.003 137 S CB 1.464 64.739 63.200 0.125 0.000 1.067 137 S HN 0.376 nan 8.310 nan 0.000 0.546 138 V N 1.254 121.311 119.914 0.239 0.000 2.540 138 V HA 0.349 4.470 4.120 0.000 0.000 0.302 138 V C -0.797 175.471 176.094 0.291 0.000 1.035 138 V CA -0.660 61.827 62.300 0.310 0.000 0.873 138 V CB 1.362 33.324 31.823 0.231 0.000 0.992 138 V HN 1.008 nan 8.190 nan 0.000 0.428 139 c N 6.328 125.158 118.600 0.384 0.000 2.203 139 c HA 0.467 5.037 4.570 0.000 0.000 0.325 139 c C 0.179 174.529 174.090 0.433 0.000 1.156 139 c CA -0.721 55.833 56.329 0.374 0.000 1.597 139 c CB -0.245 42.517 42.510 0.420 0.000 2.148 139 c HN 0.729 nan 8.230 nan 0.000 0.472 140 L N 4.737 126.169 121.223 0.348 0.000 2.361 140 L HA 0.459 4.799 4.340 0.000 0.000 0.278 140 L C -0.469 176.556 176.870 0.258 0.000 1.113 140 L CA 0.236 55.272 54.840 0.327 0.000 0.849 140 L CB -0.098 42.151 42.059 0.317 0.000 1.155 140 L HN 0.589 nan 8.230 nan 0.000 0.452 141 F N 5.756 125.700 119.950 -0.010 0.000 2.385 141 F HA 0.644 5.172 4.527 0.001 0.000 0.360 141 F C -0.108 175.738 175.800 0.076 0.000 1.122 141 F CA -0.162 57.692 58.000 -0.243 0.000 1.090 141 F CB 0.961 39.377 39.000 -0.973 0.000 1.150 141 F HN 0.643 nan 8.300 nan 0.000 0.472 142 T N 3.096 117.580 114.554 -0.116 0.000 2.778 142 T HA 0.379 4.729 4.350 0.000 0.000 0.293 142 T C -0.724 173.892 174.700 -0.140 0.000 1.144 142 T CA -0.243 61.783 62.100 -0.124 0.000 1.010 142 T CB 1.116 69.995 68.868 0.018 0.000 1.325 142 T HN 0.533 nan 8.240 nan 0.000 0.515 143 D N -0.222 120.006 120.400 -0.287 0.000 3.012 143 D HA -0.125 4.516 4.640 0.000 0.000 0.222 143 D C -0.062 176.108 176.300 -0.218 0.000 1.167 143 D CA 1.555 55.425 54.000 -0.216 0.000 0.854 143 D CB -1.859 38.951 40.800 0.016 0.000 1.107 143 D HN 0.463 nan 8.370 nan 0.000 0.421 144 F N -0.296 119.500 119.950 -0.256 0.000 2.377 144 F HA 0.629 5.156 4.527 0.001 0.000 0.335 144 F C 0.925 176.643 175.800 -0.136 0.000 1.099 144 F CA -1.446 56.428 58.000 -0.210 0.000 1.072 144 F CB 0.279 39.083 39.000 -0.328 0.000 1.417 144 F HN -0.311 nan 8.300 nan 0.000 0.495 145 D N -0.134 120.415 120.400 0.248 0.000 2.424 145 D HA 0.157 4.798 4.640 0.000 0.000 0.244 145 D C 0.743 177.157 176.300 0.189 0.000 1.134 145 D CA 0.311 54.400 54.000 0.148 0.000 0.881 145 D CB 1.336 42.214 40.800 0.130 0.000 1.191 145 D HN 0.574 nan 8.370 nan 0.000 0.445 146 S N 1.717 117.460 115.700 0.072 0.000 2.515 146 S HA -0.121 4.349 4.470 0.000 0.000 0.231 146 S C 1.512 176.173 174.600 0.102 0.000 0.987 146 S CA 0.589 58.827 58.200 0.063 0.000 0.936 146 S CB -0.030 63.172 63.200 0.003 0.000 0.766 146 S HN 0.540 nan 8.310 nan 0.000 0.528 147 Q N 0.652 120.513 119.800 0.101 0.000 2.378 147 Q HA 0.048 4.388 4.340 0.000 0.000 0.205 147 Q C 0.118 176.182 176.000 0.106 0.000 0.954 147 Q CA 0.494 56.350 55.803 0.089 0.000 0.901 147 Q CB -0.096 28.682 28.738 0.067 0.000 0.981 147 Q HN 0.284 nan 8.270 nan 0.000 0.483 148 T N 2.440 117.082 114.554 0.147 0.000 2.817 148 T HA 0.081 4.431 4.350 0.000 0.000 0.295 148 T C 0.043 174.806 174.700 0.104 0.000 0.958 148 T CA -0.335 61.825 62.100 0.100 0.000 1.157 148 T CB 0.274 69.154 68.868 0.020 0.000 0.898 148 T HN 0.127 nan 8.240 nan 0.000 0.536 149 N N 1.917 120.665 118.700 0.080 0.000 2.467 149 N HA 0.343 5.083 4.740 0.000 0.000 0.262 149 N C -0.207 175.374 175.510 0.118 0.000 1.234 149 N CA -0.665 52.442 53.050 0.095 0.000 0.952 149 N CB 0.883 39.412 38.487 0.071 0.000 1.158 149 N HN 0.426 nan 8.380 nan 0.000 0.463 150 V N -1.241 118.766 119.914 0.155 0.000 2.315 150 V HA 0.356 4.476 4.120 0.000 0.000 0.265 150 V C 0.171 176.343 176.094 0.130 0.000 1.019 150 V CA -0.901 61.528 62.300 0.215 0.000 0.824 150 V CB 0.461 32.494 31.823 0.349 0.000 1.072 150 V HN 0.424 nan 8.190 nan 0.000 0.448 151 S N 4.390 120.133 115.700 0.072 0.000 2.465 151 S HA 0.223 4.694 4.470 0.000 0.000 0.280 151 S C 0.479 175.059 174.600 -0.033 0.000 1.232 151 S CA -0.189 58.022 58.200 0.018 0.000 1.066 151 S CB 0.338 63.540 63.200 0.002 0.000 0.929 151 S HN 0.918 nan 8.310 nan 0.000 0.494 152 Q N 2.173 121.953 119.800 -0.033 0.000 2.456 152 Q HA 0.496 4.837 4.340 0.000 0.000 0.234 152 Q C -0.071 175.889 176.000 -0.067 0.000 1.061 152 Q CA -0.484 55.272 55.803 -0.078 0.000 0.896 152 Q CB 0.859 29.558 28.738 -0.065 0.000 1.233 152 Q HN 0.385 nan 8.270 nan 0.000 0.506 153 S N 1.855 117.504 115.700 -0.084 0.000 3.093 153 S HA 0.141 4.611 4.470 0.000 0.000 0.251 153 S C 0.309 174.859 174.600 -0.084 0.000 0.905 153 S CA -0.283 57.877 58.200 -0.067 0.000 1.124 153 S CB 0.354 63.526 63.200 -0.046 0.000 1.124 153 S HN 0.619 nan 8.310 nan 0.000 0.574 154 K N 0.845 121.175 120.400 -0.118 0.000 2.035 154 K HA 0.177 4.498 4.320 0.000 0.000 0.213 154 K C 0.603 177.133 176.600 -0.118 0.000 1.027 154 K CA 1.256 57.464 56.287 -0.131 0.000 0.950 154 K CB 0.093 32.483 32.500 -0.184 0.000 0.790 154 K HN 0.320 nan 8.250 nan 0.000 0.448 155 D N -2.535 117.780 120.400 -0.142 0.000 4.259 155 D HA 0.158 4.798 4.640 0.000 0.000 0.281 155 D C -0.757 175.479 176.300 -0.107 0.000 1.637 155 D CA 0.170 54.101 54.000 -0.115 0.000 0.993 155 D CB 0.731 41.458 40.800 -0.122 0.000 1.417 155 D HN 0.146 nan 8.370 nan 0.000 0.663 156 S N -0.403 115.236 115.700 -0.101 0.000 2.952 156 S HA 0.333 4.803 4.470 0.000 0.000 0.251 156 S C -0.060 174.458 174.600 -0.137 0.000 1.021 156 S CA -0.472 57.703 58.200 -0.041 0.000 1.067 156 S CB 0.570 63.782 63.200 0.020 0.000 1.002 156 S HN 0.201 nan 8.310 nan 0.000 0.574 157 D N 1.503 121.725 120.400 -0.297 0.000 2.338 157 D HA 0.177 4.817 4.640 0.000 0.000 0.224 157 D C 0.130 175.938 176.300 -0.821 0.000 0.967 157 D CA 0.709 54.445 54.000 -0.440 0.000 0.896 157 D CB 0.556 41.174 40.800 -0.304 0.000 1.028 157 D HN 0.286 nan 8.370 nan 0.000 0.493 158 V N 1.956 121.420 119.914 -0.749 0.000 2.357 158 V HA 0.240 4.360 4.120 0.000 0.000 0.284 158 V C -0.895 174.732 176.094 -0.778 0.000 1.018 158 V CA -0.708 61.052 62.300 -0.900 0.000 0.841 158 V CB 0.753 32.142 31.823 -0.723 0.000 0.991 158 V HN 0.017 nan 8.190 nan 0.000 0.437 159 Y N 5.309 125.171 120.300 -0.731 0.000 2.353 159 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 159 Y C 0.292 175.651 175.900 -0.902 0.000 0.972 159 Y CA -0.789 56.808 58.100 -0.838 0.000 1.157 159 Y CB 0.913 38.693 38.460 -1.133 0.000 1.157 159 Y HN 0.436 nan 8.280 nan 0.000 0.495 160 I N 2.809 123.142 120.570 -0.396 0.000 2.648 160 I HA 0.404 4.574 4.170 0.000 0.000 0.304 160 I C 0.519 176.602 176.117 -0.056 0.000 1.009 160 I CA -0.962 60.198 61.300 -0.233 0.000 1.114 160 I CB 2.124 39.984 38.000 -0.233 0.000 1.293 160 I HN 0.617 nan 8.210 nan 0.000 0.449 161 T N 0.196 114.844 114.554 0.156 0.000 2.833 161 T HA 0.336 4.686 4.350 0.000 0.000 0.312 161 T C -0.342 174.479 174.700 0.200 0.000 1.085 161 T CA -0.636 61.601 62.100 0.229 0.000 0.955 161 T CB 0.684 69.751 68.868 0.332 0.000 1.353 161 T HN 0.471 nan 8.240 nan 0.000 0.544 162 D N -0.738 119.779 120.400 0.194 0.000 2.487 162 D HA 0.390 5.030 4.640 0.000 0.000 0.262 162 D C -0.441 175.987 176.300 0.213 0.000 1.130 162 D CA -0.797 53.312 54.000 0.183 0.000 1.038 162 D CB 0.605 41.486 40.800 0.135 0.000 1.142 162 D HN 0.654 nan 8.370 nan 0.000 0.575 163 K N 0.200 120.724 120.400 0.206 0.000 2.322 163 K HA 0.387 4.707 4.320 0.000 0.000 0.283 163 K C -0.906 175.766 176.600 0.120 0.000 1.042 163 K CA -0.069 56.345 56.287 0.212 0.000 0.958 163 K CB 0.129 32.777 32.500 0.247 0.000 0.984 163 K HN 0.587 nan 8.250 nan 0.000 0.473 164 T N -0.258 114.339 114.554 0.072 0.000 2.883 164 T HA 0.416 4.766 4.350 0.000 0.000 0.296 164 T C -0.773 173.895 174.700 -0.054 0.000 1.117 164 T CA -0.958 61.154 62.100 0.021 0.000 1.006 164 T CB 1.662 70.553 68.868 0.039 0.000 1.191 164 T HN 0.214 nan 8.240 nan 0.000 0.508 165 V N 2.351 122.228 119.914 -0.060 0.000 2.384 165 V HA 0.562 4.682 4.120 0.000 0.000 0.287 165 V C -0.110 175.931 176.094 -0.089 0.000 1.020 165 V CA -0.935 61.301 62.300 -0.107 0.000 0.850 165 V CB 0.601 32.369 31.823 -0.092 0.000 0.987 165 V HN 0.919 nan 8.190 nan 0.000 0.436 166 L N 1.780 122.937 121.223 -0.111 0.000 2.387 166 L HA 0.991 5.331 4.340 0.000 0.000 0.266 166 L C -0.528 176.288 176.870 -0.091 0.000 1.059 166 L CA 0.001 54.794 54.840 -0.078 0.000 0.801 166 L CB 1.253 43.280 42.059 -0.054 0.000 1.223 166 L HN 0.550 nan 8.230 nan 0.000 0.456 167 D N 1.415 121.784 120.400 -0.051 0.000 2.763 167 D HA 0.499 5.139 4.640 0.000 0.000 0.235 167 D C -1.337 174.964 176.300 0.001 0.000 1.334 167 D CA -0.221 53.757 54.000 -0.037 0.000 0.950 167 D CB 1.308 42.084 40.800 -0.040 0.000 1.433 167 D HN 0.686 nan 8.370 nan 0.000 0.580 168 M N 2.381 122.003 119.600 0.037 0.000 2.238 168 M HA 0.416 4.897 4.480 0.000 0.000 0.350 168 M C 0.532 176.858 176.300 0.043 0.000 1.138 168 M CA -0.772 54.559 55.300 0.050 0.000 1.040 168 M CB 2.202 34.855 32.600 0.088 0.000 1.639 168 M HN 0.089 nan 8.290 nan 0.000 0.451 169 R N 2.068 122.582 120.500 0.024 0.000 3.701 169 R HA 0.164 4.504 4.340 0.000 0.000 0.210 169 R C 0.067 176.377 176.300 0.017 0.000 1.598 169 R CA 0.178 56.289 56.100 0.018 0.000 1.427 169 R CB 0.117 30.422 30.300 0.008 0.000 1.339 169 R HN 1.034 nan 8.270 nan 0.000 0.720 170 S N 1.731 117.445 115.700 0.024 0.000 5.096 170 S HA 0.019 4.489 4.470 0.000 0.000 0.162 170 S C 0.983 175.588 174.600 0.010 0.000 1.106 170 S CA -0.376 57.831 58.200 0.012 0.000 1.330 170 S CB -0.082 63.123 63.200 0.009 0.000 1.881 170 S HN 0.431 nan 8.310 nan 0.000 0.584 171 M N 1.657 121.274 119.600 0.027 0.000 2.371 171 M HA 0.297 4.777 4.480 0.000 0.000 0.246 171 M C -0.256 176.095 176.300 0.085 0.000 1.103 171 M CA 0.776 56.088 55.300 0.020 0.000 1.010 171 M CB -0.070 32.491 32.600 -0.065 0.000 1.457 171 M HN 0.545 nan 8.290 nan 0.000 0.486 172 D N 1.138 121.590 120.400 0.086 0.000 2.735 172 D HA -0.260 4.381 4.640 0.000 0.000 0.235 172 D C -1.111 175.279 176.300 0.149 0.000 1.175 172 D CA 0.489 54.540 54.000 0.085 0.000 0.683 172 D CB -1.099 39.731 40.800 0.049 0.000 1.008 172 D HN 0.365 nan 8.370 nan 0.000 0.416 173 F N 2.002 121.935 119.950 -0.028 0.000 2.318 173 F HA 0.290 4.817 4.527 0.000 0.000 0.356 173 F C 0.167 175.941 175.800 -0.043 0.000 1.109 173 F CA -1.029 56.951 58.000 -0.034 0.000 1.234 173 F CB 0.230 39.211 39.000 -0.032 0.000 1.545 173 F HN -0.137 nan 8.300 nan 0.000 0.534 174 K N 3.275 123.509 120.400 -0.277 0.000 2.378 174 K HA 0.350 4.670 4.320 0.000 0.000 0.288 174 K C -0.048 176.204 176.600 -0.579 0.000 1.057 174 K CA -0.131 55.961 56.287 -0.324 0.000 0.971 174 K CB 0.546 32.931 32.500 -0.192 0.000 0.975 174 K HN 0.504 nan 8.250 nan 0.000 0.475 175 S N 2.284 117.660 115.700 -0.539 0.000 2.547 175 S HA 0.277 4.748 4.470 0.000 0.000 0.281 175 S C -0.656 173.684 174.600 -0.433 0.000 1.118 175 S CA -1.083 56.768 58.200 -0.581 0.000 0.947 175 S CB 1.038 63.830 63.200 -0.680 0.000 1.053 175 S HN 0.611 nan 8.310 nan 0.000 0.482 176 N N 1.396 119.754 118.700 -0.571 0.000 2.482 176 N HA 0.559 5.299 4.740 0.000 0.000 0.260 176 N C -0.402 174.714 175.510 -0.657 0.000 1.236 176 N CA -0.055 52.573 53.050 -0.703 0.000 0.938 176 N CB 0.825 38.568 38.487 -1.240 0.000 1.128 176 N HN 0.867 nan 8.380 nan 0.000 0.448 177 S N -0.382 115.104 115.700 -0.357 0.000 2.570 177 S HA 0.838 5.308 4.470 0.000 0.000 0.270 177 S C -1.257 173.430 174.600 0.145 0.000 1.149 177 S CA -1.024 57.122 58.200 -0.091 0.000 0.837 177 S CB 1.925 65.117 63.200 -0.013 0.000 1.124 177 S HN 0.673 nan 8.310 nan 0.000 0.465 178 A N 0.654 123.637 122.820 0.272 0.000 2.566 178 A HA 0.922 5.242 4.320 0.000 0.000 0.292 178 A C -1.436 176.421 177.584 0.455 0.000 1.112 178 A CA -0.908 51.363 52.037 0.390 0.000 0.707 178 A CB 1.681 21.005 19.000 0.539 0.000 1.302 178 A HN 1.220 nan 8.150 nan 0.000 0.409 179 V N 0.138 120.363 119.914 0.519 0.000 2.760 179 V HA 0.772 4.892 4.120 0.000 0.000 0.309 179 V C 0.088 176.552 176.094 0.617 0.000 1.077 179 V CA -0.040 62.596 62.300 0.561 0.000 0.910 179 V CB 1.699 33.801 31.823 0.465 0.000 1.008 179 V HN 1.583 nan 8.190 nan 0.000 0.424 180 A N 4.123 127.308 122.820 0.608 0.000 2.380 180 A HA 1.052 5.372 4.320 0.000 0.000 0.315 180 A C -1.406 176.518 177.584 0.566 0.000 1.101 180 A CA -0.588 51.660 52.037 0.352 0.000 0.771 180 A CB 1.545 20.587 19.000 0.070 0.000 1.287 180 A HN 1.440 nan 8.150 nan 0.000 0.436 181 W N 0.021 121.423 121.300 0.170 0.000 3.248 181 W HA 0.761 5.421 4.660 0.000 0.000 0.311 181 W C -0.967 175.476 176.519 -0.127 0.000 1.258 181 W CA -0.461 56.998 57.345 0.190 0.000 1.191 181 W CB 0.991 30.575 29.460 0.207 0.000 1.389 181 W HN 0.960 nan 8.180 nan 0.000 0.561 182 S N 1.327 117.085 115.700 0.098 0.000 2.535 182 S HA 0.332 4.802 4.470 0.000 0.000 0.272 182 S C -0.124 174.544 174.600 0.113 0.000 1.149 182 S CA -0.543 57.533 58.200 -0.208 0.000 0.888 182 S CB 0.715 63.442 63.200 -0.788 0.000 1.110 182 S HN 0.663 nan 8.310 nan 0.000 0.463 183 N N 3.518 122.268 118.700 0.083 0.000 2.118 183 N HA 0.086 4.826 4.740 0.000 0.000 0.199 183 N C -0.364 175.196 175.510 0.084 0.000 1.050 183 N CA 0.320 53.445 53.050 0.125 0.000 1.009 183 N CB -0.883 37.687 38.487 0.138 0.000 1.219 183 N HN 0.581 nan 8.380 nan 0.000 0.519 184 K N 0.569 121.000 120.400 0.051 0.000 1.985 184 K HA 0.167 4.487 4.320 0.000 0.000 0.234 184 K C -0.391 176.222 176.600 0.023 0.000 1.140 184 K CA 0.162 56.472 56.287 0.037 0.000 1.141 184 K CB -0.192 32.323 32.500 0.025 0.000 1.165 184 K HN 0.213 nan 8.250 nan 0.000 0.301 185 S N 0.798 116.530 115.700 0.054 0.000 2.685 185 S HA 0.247 4.717 4.470 0.000 0.000 0.282 185 S C -1.400 173.249 174.600 0.081 0.000 1.159 185 S CA -0.805 57.433 58.200 0.063 0.000 0.833 185 S CB 1.439 64.706 63.200 0.111 0.000 1.151 185 S HN 0.492 nan 8.310 nan 0.000 0.485 186 D N 1.535 121.986 120.400 0.085 0.000 2.886 186 D HA 0.330 4.970 4.640 0.000 0.000 0.355 186 D C -1.289 175.077 176.300 0.111 0.000 1.274 186 D CA -0.226 53.814 54.000 0.066 0.000 0.836 186 D CB -0.108 40.709 40.800 0.028 0.000 1.109 186 D HN 0.334 nan 8.370 nan 0.000 0.488 187 F N 0.473 120.397 119.950 -0.043 0.000 2.520 187 F HA 0.802 5.329 4.527 0.000 0.000 0.322 187 F C -0.977 174.805 175.800 -0.031 0.000 1.103 187 F CA -0.629 57.340 58.000 -0.053 0.000 0.926 187 F CB 1.361 40.315 39.000 -0.078 0.000 1.154 187 F HN 0.009 nan 8.300 nan 0.000 0.453 188 A N 3.293 125.761 122.820 -0.588 0.000 2.470 188 A HA 0.559 4.879 4.320 0.000 0.000 0.271 188 A C -0.117 177.136 177.584 -0.553 0.000 1.269 188 A CA -0.365 51.317 52.037 -0.592 0.000 0.828 188 A CB 0.804 19.637 19.000 -0.278 0.000 1.374 188 A HN 0.991 nan 8.150 nan 0.000 0.454 189 c N -0.808 117.612 118.600 -0.299 0.000 2.590 189 c HA 0.370 4.940 4.570 0.000 0.000 0.272 189 c C 2.631 176.689 174.090 -0.055 0.000 1.338 189 c CA 0.785 57.050 56.329 -0.107 0.000 1.746 189 c CB -0.853 41.654 42.510 -0.005 0.000 2.020 189 c HN 0.842 nan 8.230 nan 0.000 0.531 190 A N 0.353 123.035 122.820 -0.231 0.000 2.208 190 A HA 0.060 4.380 4.320 0.000 0.000 0.209 190 A C 1.076 178.390 177.584 -0.450 0.000 1.161 190 A CA 1.155 52.847 52.037 -0.574 0.000 0.782 190 A CB -0.207 18.379 19.000 -0.689 0.000 0.816 190 A HN 0.555 nan 8.150 nan 0.000 0.477 191 N N -1.096 117.482 118.700 -0.203 0.000 2.517 191 N HA 0.393 5.133 4.740 0.000 0.000 0.285 191 N C 0.438 175.938 175.510 -0.017 0.000 1.528 191 N CA 0.706 53.687 53.050 -0.115 0.000 0.892 191 N CB 1.083 39.505 38.487 -0.109 0.000 1.356 191 N HN 0.302 nan 8.380 nan 0.000 0.495 192 A N -0.975 121.871 122.820 0.044 0.000 2.288 192 A HA 0.342 4.662 4.320 0.000 0.000 0.216 192 A C 0.492 177.927 177.584 -0.247 0.000 1.199 192 A CA 0.315 52.380 52.037 0.046 0.000 0.891 192 A CB 0.053 19.201 19.000 0.247 0.000 0.923 192 A HN 0.157 nan 8.150 nan 0.000 0.500 193 F N -0.461 119.437 119.950 -0.087 0.000 2.775 193 F HA 0.252 4.779 4.527 0.001 0.000 0.313 193 F C 0.765 176.473 175.800 -0.154 0.000 1.121 193 F CA -0.391 57.502 58.000 -0.179 0.000 1.206 193 F CB 0.368 39.120 39.000 -0.414 0.000 1.052 193 F HN 0.048 nan 8.300 nan 0.000 0.524 194 N N 0.477 119.177 118.700 -0.000 0.000 2.421 194 N HA -0.020 4.720 4.740 0.000 0.000 0.201 194 N C 1.012 176.498 175.510 -0.039 0.000 1.198 194 N CA 0.218 53.257 53.050 -0.020 0.000 0.838 194 N CB -0.381 38.084 38.487 -0.038 0.000 1.011 194 N HN 0.410 nan 8.380 nan 0.000 0.463 195 N N -1.614 117.050 118.700 -0.059 0.000 2.280 195 N HA 0.062 4.803 4.740 0.000 0.000 0.192 195 N C -0.444 175.046 175.510 -0.033 0.000 1.109 195 N CA -0.045 52.970 53.050 -0.058 0.000 0.855 195 N CB 0.477 38.910 38.487 -0.091 0.000 0.974 195 N HN -0.120 nan 8.380 nan 0.000 0.482 196 S N 1.279 116.969 115.700 -0.015 0.000 2.634 196 S HA 0.487 4.957 4.470 0.000 0.000 0.296 196 S C 0.124 174.721 174.600 -0.005 0.000 1.104 196 S CA -1.005 57.198 58.200 0.006 0.000 0.920 196 S CB 1.883 65.112 63.200 0.047 0.000 1.111 196 S HN 0.184 nan 8.310 nan 0.000 0.493 197 I N 0.781 121.351 120.570 0.001 0.000 2.294 197 I HA 0.405 4.576 4.170 0.000 0.000 0.295 197 I C -0.966 175.140 176.117 -0.018 0.000 1.098 197 I CA -0.038 61.262 61.300 -0.000 0.000 1.277 197 I CB -1.057 36.952 38.000 0.015 0.000 1.434 197 I HN 0.472 nan 8.210 nan 0.000 0.498 198 I N 7.317 127.867 120.570 -0.034 0.000 2.377 198 I HA 0.476 4.646 4.170 0.000 0.000 0.293 198 I C -1.903 174.211 176.117 -0.005 0.000 0.987 198 I CA -2.004 59.265 61.300 -0.051 0.000 1.185 198 I CB 1.296 39.222 38.000 -0.123 0.000 1.341 198 I HN 0.395 nan 8.210 nan 0.000 0.455 199 P HA 0.088 nan 4.420 nan 0.000 0.271 199 P C -0.002 177.303 177.300 0.007 0.000 1.233 199 P CA -0.201 62.910 63.100 0.018 0.000 0.789 199 P CB 0.863 32.582 31.700 0.032 0.000 0.951 200 E N 0.311 120.522 120.200 0.018 0.000 2.512 200 E HA -0.060 4.290 4.350 0.000 0.000 0.195 200 E C -0.149 176.462 176.600 0.018 0.000 1.083 200 E CA 0.531 56.946 56.400 0.024 0.000 0.873 200 E CB -0.021 29.698 29.700 0.031 0.000 0.897 200 E HN 0.513 nan 8.360 nan 0.000 0.514 201 D N 0.013 120.416 120.400 0.004 0.000 2.788 201 D HA 0.032 4.672 4.640 0.000 0.000 0.289 201 D C -0.300 175.987 176.300 -0.023 0.000 1.340 201 D CA -0.392 53.611 54.000 0.006 0.000 0.831 201 D CB -0.142 40.670 40.800 0.019 0.000 1.103 201 D HN -0.314 nan 8.370 nan 0.000 0.476 202 T N 0.924 115.412 114.554 -0.111 0.000 2.780 202 T HA 0.234 4.584 4.350 0.000 0.000 0.294 202 T C -0.339 174.148 174.700 -0.355 0.000 0.949 202 T CA -0.544 61.409 62.100 -0.244 0.000 1.074 202 T CB 0.711 69.327 68.868 -0.420 0.000 0.910 202 T HN 0.191 nan 8.240 nan 0.000 0.501 203 F N 4.736 124.478 119.950 -0.347 0.000 2.434 203 F HA 0.458 4.986 4.527 0.000 0.000 0.358 203 F C -0.669 174.944 175.800 -0.311 0.000 1.136 203 F CA -1.097 56.754 58.000 -0.249 0.000 1.157 203 F CB -0.162 38.783 39.000 -0.092 0.000 1.167 203 F HN 0.477 nan 8.300 nan 0.000 0.539 204 F N 7.224 126.840 119.950 -0.557 0.000 2.384 204 F HA 0.376 4.903 4.527 0.001 0.000 0.338 204 F C -1.730 173.500 175.800 -0.950 0.000 1.103 204 F CA -2.099 55.562 58.000 -0.565 0.000 1.157 204 F CB 0.542 39.372 39.000 -0.284 0.000 1.167 204 F HN 0.384 nan 8.300 nan 0.000 0.529 205 P HA 0.329 nan 4.420 nan 0.000 0.282 205 P C -1.227 176.003 177.300 -0.117 0.000 1.249 205 P CA -0.423 62.468 63.100 -0.347 0.000 0.806 205 P CB 1.782 33.474 31.700 -0.014 0.000 0.984 206 S N 0.000 115.698 115.700 -0.003 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.223 58.200 0.039 0.000 1.107 206 S CB 0.000 63.225 63.200 0.042 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517