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 1mrf_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VKPGASVKLS cKASGYTFTS YWMQWVKQRP GQGLEWIGEI DATA SEQUENCE PSDSYTNYNQ KFKGKATLTV DXXXSTAYMQ LTSEDSAVYY cANLRGYFXD DATA SEQUENCE YWGQGTTLTV SSAKTTPPSV YPLAPXXXXX XXXGSSVTLG cLVKGYFPES DATA SEQUENCE VTVXTWXXXX NSGSLSSSXV HTFPALLQSX XGLYTMSSSV TVPSSXTWPX DATA SEQUENCE SQTVTXcSVA HPASSTTVDK KLXXEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.955 176.094 -0.231 0.000 1.182 2 V CA 0.000 62.086 62.300 -0.357 0.000 1.235 2 V CB 0.000 31.328 31.823 -0.826 0.000 1.184 3 Q N 3.012 122.797 119.800 -0.025 0.000 2.268 3 Q HA 0.834 5.172 4.340 -0.003 0.000 0.266 3 Q C -1.926 174.117 176.000 0.072 0.000 1.006 3 Q CA -0.622 55.188 55.803 0.013 0.000 0.824 3 Q CB 2.204 30.949 28.738 0.011 0.000 1.306 3 Q HN 0.792 nan 8.270 nan 0.000 0.424 4 L N 2.434 123.701 121.223 0.074 0.000 2.313 4 L HA 0.591 4.929 4.340 -0.003 0.000 0.273 4 L C 0.024 176.927 176.870 0.055 0.000 1.028 4 L CA -0.704 54.183 54.840 0.078 0.000 0.871 4 L CB 1.020 43.121 42.059 0.071 0.000 1.242 4 L HN 0.936 nan 8.230 nan 0.000 0.434 5 Q N 3.421 123.244 119.800 0.039 0.000 2.296 5 Q HA 0.381 4.718 4.340 -0.003 0.000 0.262 5 Q C -0.418 175.608 176.000 0.042 0.000 0.981 5 Q CA -0.045 55.779 55.803 0.034 0.000 0.905 5 Q CB 0.831 29.579 28.738 0.018 0.000 1.186 5 Q HN 0.688 nan 8.270 nan 0.000 0.399 6 Q N 1.328 121.162 119.800 0.056 0.000 2.356 6 Q HA 0.395 4.733 4.340 -0.003 0.000 0.270 6 Q C 0.551 176.593 176.000 0.069 0.000 1.058 6 Q CA -0.462 55.387 55.803 0.077 0.000 0.802 6 Q CB 2.160 30.953 28.738 0.092 0.000 1.303 6 Q HN 0.920 nan 8.270 nan 0.000 0.444 7 S N 1.000 116.748 115.700 0.080 0.000 2.433 7 S HA -0.322 4.146 4.470 -0.003 0.000 0.270 7 S C 1.114 175.738 174.600 0.039 0.000 1.068 7 S CA 2.087 60.323 58.200 0.061 0.000 1.375 7 S CB -0.325 62.919 63.200 0.073 0.000 1.255 7 S HN 1.025 nan 8.310 nan 0.000 0.442 8 G N -0.090 108.733 108.800 0.038 0.000 3.638 8 G HA2 0.364 4.322 3.960 -0.003 0.000 0.196 8 G HA3 0.364 4.322 3.960 -0.003 0.000 0.196 8 G C -0.252 174.650 174.900 0.004 0.000 1.315 8 G CA 0.079 45.187 45.100 0.015 0.000 0.944 8 G HN 1.513 nan 8.290 nan 0.000 0.434 9 A N -0.416 122.407 122.820 0.004 0.000 2.605 9 A HA 0.766 5.084 4.320 -0.003 0.000 0.294 9 A C -1.741 175.848 177.584 0.010 0.000 1.062 9 A CA -0.287 51.748 52.037 -0.003 0.000 0.682 9 A CB 1.729 20.705 19.000 -0.040 0.000 1.278 9 A HN 0.389 nan 8.150 nan 0.000 0.410 10 E N 0.716 120.929 120.200 0.022 0.000 2.352 10 E HA 0.407 4.755 4.350 -0.003 0.000 0.280 10 E C -1.859 174.766 176.600 0.041 0.000 0.930 10 E CA -0.502 55.918 56.400 0.032 0.000 0.765 10 E CB 2.426 32.154 29.700 0.047 0.000 1.219 10 E HN 0.576 nan 8.360 nan 0.000 0.434 11 L N 2.726 123.980 121.223 0.051 0.000 2.356 11 L HA 0.618 4.956 4.340 -0.003 0.000 0.277 11 L C -0.835 176.088 176.870 0.088 0.000 0.996 11 L CA -0.901 53.992 54.840 0.088 0.000 0.822 11 L CB 1.558 43.687 42.059 0.116 0.000 1.256 11 L HN 0.453 nan 8.230 nan 0.000 0.413 12 V N 1.490 121.462 119.914 0.096 0.000 3.049 12 V HA 0.551 4.669 4.120 -0.003 0.000 0.309 12 V C -0.789 175.352 176.094 0.078 0.000 1.148 12 V CA -1.143 61.201 62.300 0.073 0.000 0.990 12 V CB 2.058 33.911 31.823 0.050 0.000 1.039 12 V HN 0.717 nan 8.190 nan 0.000 0.430 13 K N 2.368 122.802 120.400 0.057 0.000 2.185 13 K HA 0.491 4.809 4.320 -0.003 0.000 0.271 13 K C -2.635 173.988 176.600 0.039 0.000 1.013 13 K CA -1.500 54.816 56.287 0.048 0.000 0.943 13 K CB 0.477 32.997 32.500 0.033 0.000 0.998 13 K HN 0.484 nan 8.250 nan 0.000 0.468 14 P HA -0.141 nan 4.420 nan 0.000 0.267 14 P C 0.848 178.158 177.300 0.017 0.000 1.201 14 P CA 1.052 64.169 63.100 0.029 0.000 0.775 14 P CB 0.370 32.085 31.700 0.024 0.000 0.854 15 G N 0.307 109.113 108.800 0.011 0.000 2.377 15 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.250 15 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.250 15 G C 0.627 175.526 174.900 -0.002 0.000 1.039 15 G CA 0.352 45.453 45.100 0.002 0.000 0.625 15 G HN 0.874 nan 8.290 nan 0.000 0.526 16 A N -0.160 122.662 122.820 0.004 0.000 2.310 16 A HA 0.734 5.052 4.320 -0.003 0.000 0.260 16 A C 0.711 178.290 177.584 -0.009 0.000 1.112 16 A CA 1.152 53.188 52.037 -0.001 0.000 0.804 16 A CB 0.471 19.475 19.000 0.006 0.000 1.081 16 A HN 1.133 nan 8.150 nan 0.000 0.499 17 S N -1.681 114.009 115.700 -0.017 0.000 2.532 17 S HA 0.605 5.073 4.470 -0.003 0.000 0.301 17 S C -0.828 173.753 174.600 -0.033 0.000 1.083 17 S CA -0.497 57.685 58.200 -0.031 0.000 1.025 17 S CB 1.601 64.778 63.200 -0.038 0.000 1.056 17 S HN 1.043 nan 8.310 nan 0.000 0.494 18 V N 2.178 122.062 119.914 -0.050 0.000 2.962 18 V HA 0.724 4.842 4.120 -0.003 0.000 0.313 18 V C -1.372 174.677 176.094 -0.075 0.000 1.099 18 V CA -0.834 61.437 62.300 -0.049 0.000 0.971 18 V CB 2.107 33.905 31.823 -0.042 0.000 1.028 18 V HN 0.855 nan 8.190 nan 0.000 0.430 19 K N 5.661 126.032 120.400 -0.050 0.000 2.559 19 K HA 0.571 4.889 4.320 -0.003 0.000 0.249 19 K C -1.545 175.059 176.600 0.007 0.000 0.958 19 K CA -0.597 55.664 56.287 -0.044 0.000 0.901 19 K CB 1.010 33.491 32.500 -0.032 0.000 1.124 19 K HN 0.513 nan 8.250 nan 0.000 0.437 20 L N 2.693 123.896 121.223 -0.033 0.000 2.379 20 L HA 0.480 4.818 4.340 -0.003 0.000 0.269 20 L C 0.194 177.160 176.870 0.161 0.000 1.084 20 L CA -0.217 54.655 54.840 0.053 0.000 0.802 20 L CB 1.210 43.290 42.059 0.034 0.000 1.175 20 L HN 0.830 nan 8.230 nan 0.000 0.448 21 S N 0.142 115.973 115.700 0.218 0.000 2.536 21 S HA 0.598 5.066 4.470 -0.003 0.000 0.298 21 S C -0.685 174.019 174.600 0.173 0.000 1.083 21 S CA -0.788 57.505 58.200 0.154 0.000 0.995 21 S CB 1.927 65.198 63.200 0.119 0.000 1.058 21 S HN 0.644 nan 8.310 nan 0.000 0.488 22 c N 2.618 121.265 118.600 0.079 0.000 2.383 22 c HA 0.693 5.261 4.570 -0.003 0.000 0.330 22 c C -1.187 172.881 174.090 -0.037 0.000 1.168 22 c CA -0.643 55.724 56.329 0.063 0.000 1.374 22 c CB -0.321 42.236 42.510 0.079 0.000 2.014 22 c HN 0.945 nan 8.230 nan 0.000 0.439 23 K N 4.415 124.793 120.400 -0.036 0.000 2.264 23 K HA 0.617 4.935 4.320 -0.003 0.000 0.277 23 K C 0.055 176.633 176.600 -0.037 0.000 1.067 23 K CA 0.224 56.461 56.287 -0.085 0.000 0.900 23 K CB 1.172 33.633 32.500 -0.065 0.000 1.124 23 K HN 0.760 nan 8.250 nan 0.000 0.469 24 A N 1.963 124.740 122.820 -0.073 0.000 2.328 24 A HA 0.631 4.949 4.320 -0.003 0.000 0.284 24 A C -0.141 177.404 177.584 -0.064 0.000 1.160 24 A CA -0.301 51.766 52.037 0.049 0.000 0.818 24 A CB 0.735 19.888 19.000 0.254 0.000 1.087 24 A HN 0.557 nan 8.150 nan 0.000 0.504 25 S N 0.816 116.541 115.700 0.042 0.000 2.638 25 S HA 0.648 5.116 4.470 -0.003 0.000 0.274 25 S C 0.546 175.222 174.600 0.125 0.000 1.157 25 S CA 0.680 58.882 58.200 0.004 0.000 0.826 25 S CB 1.077 64.276 63.200 -0.002 0.000 1.139 25 S HN 2.603 nan 8.310 nan 0.000 0.474 26 G N 0.749 109.601 108.800 0.086 0.000 2.162 26 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.260 26 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.260 26 G C -0.247 174.831 174.900 0.296 0.000 0.976 26 G CA 1.365 46.549 45.100 0.141 0.000 0.655 26 G HN 2.033 nan 8.290 nan 0.000 0.533 27 Y N -3.353 117.010 120.300 0.106 0.000 2.774 27 Y HA 0.602 5.150 4.550 -0.003 0.000 0.346 27 Y C -0.146 175.853 175.900 0.164 0.000 1.222 27 Y CA -0.892 57.307 58.100 0.165 0.000 1.088 27 Y CB 0.152 38.794 38.460 0.303 0.000 1.354 27 Y HN 0.221 nan 8.280 nan 0.000 0.455 28 T N 4.245 118.847 114.554 0.080 0.000 2.771 28 T HA 0.043 4.391 4.350 -0.003 0.000 0.277 28 T C 0.757 175.384 174.700 -0.121 0.000 0.919 28 T CA 0.205 62.284 62.100 -0.034 0.000 1.163 28 T CB -0.484 68.390 68.868 0.011 0.000 0.876 28 T HN 0.601 nan 8.240 nan 0.000 0.545 29 F N 4.217 123.898 119.950 -0.447 0.000 2.063 29 F HA -0.280 4.245 4.527 -0.003 0.000 0.298 29 F C 2.589 178.335 175.800 -0.089 0.000 1.105 29 F CA 2.492 60.278 58.000 -0.357 0.000 1.215 29 F CB -0.929 37.927 39.000 -0.240 0.000 0.972 29 F HN 0.675 nan 8.300 nan 0.000 0.483 30 T N -1.929 112.577 114.554 -0.080 0.000 2.897 30 T HA -0.152 4.196 4.350 -0.003 0.000 0.271 30 T C 2.051 176.621 174.700 -0.218 0.000 1.084 30 T CA 1.804 63.791 62.100 -0.188 0.000 1.123 30 T CB -0.838 67.969 68.868 -0.103 0.000 0.865 30 T HN 0.316 nan 8.240 nan 0.000 0.496 31 S N -0.393 115.194 115.700 -0.188 0.000 2.447 31 S HA 0.147 4.615 4.470 -0.003 0.000 0.233 31 S C -0.203 174.001 174.600 -0.659 0.000 1.006 31 S CA 0.527 58.469 58.200 -0.431 0.000 0.957 31 S CB -0.179 62.686 63.200 -0.559 0.000 0.773 31 S HN 0.730 nan 8.310 nan 0.000 0.507 32 Y N -1.903 118.399 120.300 0.002 0.000 2.545 32 Y HA 0.464 5.011 4.550 -0.004 0.000 0.348 32 Y C -0.851 175.085 175.900 0.060 0.000 1.002 32 Y CA -1.811 56.331 58.100 0.071 0.000 1.039 32 Y CB 0.654 39.157 38.460 0.072 0.000 1.271 32 Y HN 0.021 nan 8.280 nan 0.000 0.467 33 W N 2.967 124.324 121.300 0.096 0.000 2.287 33 W HA 0.444 5.102 4.660 -0.003 0.000 0.313 33 W C 0.025 176.570 176.519 0.044 0.000 1.267 33 W CA -0.550 56.815 57.345 0.033 0.000 1.201 33 W CB 0.615 30.097 29.460 0.037 0.000 1.196 33 W HN 0.274 nan 8.180 nan 0.000 0.536 34 M N 4.282 123.986 119.600 0.174 0.000 2.216 34 M HA 0.216 4.694 4.480 -0.003 0.000 0.356 34 M C -0.254 176.128 176.300 0.137 0.000 1.205 34 M CA 0.211 55.572 55.300 0.102 0.000 1.122 34 M CB 0.478 33.127 32.600 0.082 0.000 1.571 34 M HN 0.398 nan 8.290 nan 0.000 0.464 35 Q N 3.233 123.010 119.800 -0.038 0.000 2.306 35 Q HA 0.532 4.870 4.340 -0.003 0.000 0.269 35 Q C -1.579 174.199 176.000 -0.369 0.000 1.053 35 Q CA -0.344 55.469 55.803 0.016 0.000 0.879 35 Q CB 1.714 30.487 28.738 0.058 0.000 1.344 35 Q HN 0.873 nan 8.270 nan 0.000 0.464 36 W N 0.006 121.266 121.300 -0.067 0.000 3.097 36 W HA 0.547 5.205 4.660 -0.003 0.000 0.335 36 W C -1.125 175.325 176.519 -0.114 0.000 1.114 36 W CA -0.407 56.887 57.345 -0.086 0.000 1.231 36 W CB 1.600 30.987 29.460 -0.122 0.000 1.388 36 W HN 0.203 nan 8.180 nan 0.000 0.485 37 V N 2.651 122.681 119.914 0.194 0.000 2.876 37 V HA 0.565 4.683 4.120 -0.003 0.000 0.312 37 V C -0.605 175.658 176.094 0.281 0.000 1.085 37 V CA -1.552 60.877 62.300 0.215 0.000 0.945 37 V CB 2.053 34.039 31.823 0.271 0.000 1.017 37 V HN 0.398 nan 8.190 nan 0.000 0.428 38 K N 2.789 123.274 120.400 0.142 0.000 2.270 38 K HA 0.658 4.976 4.320 -0.003 0.000 0.255 38 K C -1.077 175.550 176.600 0.044 0.000 0.936 38 K CA -0.572 55.701 56.287 -0.024 0.000 0.809 38 K CB 1.982 34.454 32.500 -0.046 0.000 1.131 38 K HN 0.790 nan 8.250 nan 0.000 0.427 39 Q N 4.253 124.031 119.800 -0.037 0.000 2.294 39 Q HA 0.276 4.614 4.340 -0.003 0.000 0.264 39 Q C -1.364 174.619 176.000 -0.029 0.000 0.992 39 Q CA -0.709 55.125 55.803 0.052 0.000 0.747 39 Q CB 1.450 30.312 28.738 0.206 0.000 1.262 39 Q HN 0.574 nan 8.270 nan 0.000 0.452 40 R N 4.867 125.371 120.500 0.007 0.000 2.221 40 R HA 0.227 4.565 4.340 -0.003 0.000 0.327 40 R C -1.725 174.589 176.300 0.024 0.000 1.033 40 R CA -1.561 54.543 56.100 0.007 0.000 0.887 40 R CB 0.757 31.079 30.300 0.036 0.000 1.057 40 R HN 0.573 nan 8.270 nan 0.000 0.455 41 P HA -0.326 nan 4.420 nan 0.000 0.228 41 P C 0.839 178.157 177.300 0.030 0.000 0.810 41 P CA 2.314 65.428 63.100 0.025 0.000 1.088 41 P CB -0.062 31.658 31.700 0.034 0.000 0.687 42 G N -3.422 105.398 108.800 0.034 0.000 3.126 42 G HA2 0.371 4.329 3.960 -0.003 0.000 0.224 42 G HA3 0.371 4.329 3.960 -0.003 0.000 0.224 42 G C 0.716 175.636 174.900 0.032 0.000 1.142 42 G CA 0.807 45.926 45.100 0.032 0.000 0.759 42 G HN 0.751 nan 8.290 nan 0.000 0.550 43 Q N -0.293 119.530 119.800 0.039 0.000 2.293 43 Q HA 0.783 5.121 4.340 -0.003 0.000 0.216 43 Q C 0.857 176.885 176.000 0.047 0.000 1.003 43 Q CA -0.256 55.573 55.803 0.044 0.000 0.995 43 Q CB 0.000 28.770 28.738 0.053 0.000 1.172 43 Q HN 0.439 nan 8.270 nan 0.000 0.518 44 G N -1.159 107.674 108.800 0.053 0.000 2.504 44 G HA2 0.526 4.484 3.960 -0.003 0.000 0.257 44 G HA3 0.526 4.484 3.960 -0.003 0.000 0.257 44 G C -0.300 174.651 174.900 0.084 0.000 1.451 44 G CA -0.505 44.629 45.100 0.057 0.000 1.059 44 G HN 0.636 nan 8.290 nan 0.000 0.550 45 L N -0.408 120.876 121.223 0.100 0.000 2.331 45 L HA 0.482 4.820 4.340 -0.003 0.000 0.275 45 L C -0.056 176.914 176.870 0.167 0.000 1.022 45 L CA -0.396 54.532 54.840 0.146 0.000 0.812 45 L CB 2.026 44.188 42.059 0.171 0.000 1.257 45 L HN 0.445 nan 8.230 nan 0.000 0.435 46 E N 0.992 121.298 120.200 0.178 0.000 2.210 46 E HA 0.182 4.530 4.350 -0.003 0.000 0.266 46 E C -1.689 175.011 176.600 0.166 0.000 0.883 46 E CA -0.733 55.778 56.400 0.186 0.000 0.761 46 E CB 2.288 32.108 29.700 0.199 0.000 1.156 46 E HN 0.423 nan 8.360 nan 0.000 0.412 47 W N 4.480 125.800 121.300 0.034 0.000 2.261 47 W HA 0.298 4.957 4.660 -0.002 0.000 0.323 47 W C -0.153 176.316 176.519 -0.083 0.000 1.243 47 W CA -0.089 57.255 57.345 -0.001 0.000 1.210 47 W CB 0.490 29.965 29.460 0.025 0.000 1.149 47 W HN 0.609 nan 8.180 nan 0.000 0.562 48 I N 3.139 123.086 120.570 -1.038 0.000 3.345 48 I HA 0.467 4.635 4.170 -0.003 0.000 0.258 48 I C 1.154 176.505 176.117 -1.277 0.000 1.134 48 I CA 0.367 61.063 61.300 -1.006 0.000 1.457 48 I CB 0.070 37.635 38.000 -0.725 0.000 1.425 48 I HN 0.526 nan 8.210 nan 0.000 0.461 49 G N 0.896 108.876 108.800 -1.367 0.000 2.441 49 G HA2 0.458 4.416 3.960 -0.003 0.000 0.294 49 G HA3 0.458 4.416 3.960 -0.003 0.000 0.294 49 G C -1.972 172.820 174.900 -0.181 0.000 1.393 49 G CA -0.511 44.006 45.100 -0.971 0.000 0.796 49 G HN 0.220 nan 8.290 nan 0.000 0.494 50 E N -0.942 119.313 120.200 0.093 0.000 2.393 50 E HA 0.812 5.160 4.350 -0.003 0.000 0.273 50 E C -0.663 176.095 176.600 0.265 0.000 0.918 50 E CA -0.974 55.635 56.400 0.347 0.000 0.773 50 E CB 2.920 32.973 29.700 0.588 0.000 1.275 50 E HN 0.679 nan 8.360 nan 0.000 0.451 51 I N -0.098 120.631 120.570 0.265 0.000 4.133 51 I HA 0.433 4.601 4.170 -0.003 0.000 0.249 51 I C -2.422 173.499 176.117 -0.326 0.000 1.015 51 I CA -1.999 59.314 61.300 0.021 0.000 1.470 51 I CB 2.316 40.320 38.000 0.006 0.000 1.230 51 I HN 0.408 nan 8.210 nan 0.000 0.396 52 P HA 0.173 nan 4.420 nan 0.000 0.501 52 P C 0.826 177.972 177.300 -0.256 0.000 1.067 52 P CA 0.730 63.577 63.100 -0.422 0.000 2.185 52 P CB 0.717 31.949 31.700 -0.781 0.000 1.236 53 S N -0.071 115.455 115.700 -0.290 0.000 2.399 53 S HA -0.117 4.351 4.470 -0.003 0.000 0.231 53 S C 0.845 175.355 174.600 -0.150 0.000 1.022 53 S CA 1.671 59.755 58.200 -0.192 0.000 0.983 53 S CB -1.070 62.009 63.200 -0.203 0.000 0.803 53 S HN 0.225 nan 8.310 nan 0.000 0.480 54 D N -0.491 119.797 120.400 -0.186 0.000 3.237 54 D HA 0.554 5.192 4.640 -0.003 0.000 0.227 54 D C -0.330 175.948 176.300 -0.037 0.000 1.378 54 D CA -0.659 53.292 54.000 -0.083 0.000 1.066 54 D CB 0.086 40.815 40.800 -0.119 0.000 1.237 54 D HN -0.027 nan 8.370 nan 0.000 0.629 55 S N -1.952 113.809 115.700 0.102 0.000 2.924 55 S HA 0.216 4.684 4.470 -0.003 0.000 0.244 55 S C -1.320 173.371 174.600 0.152 0.000 0.842 55 S CA -0.482 57.761 58.200 0.071 0.000 1.086 55 S CB -0.360 62.881 63.200 0.069 0.000 1.295 55 S HN 0.271 nan 8.310 nan 0.000 0.500 56 Y N 2.708 122.927 120.300 -0.135 0.000 2.511 56 Y HA 0.372 4.920 4.550 -0.004 0.000 0.332 56 Y C 1.149 177.050 175.900 0.000 0.000 1.177 56 Y CA -0.182 57.904 58.100 -0.024 0.000 1.422 56 Y CB 0.295 38.775 38.460 0.033 0.000 1.271 56 Y HN 0.085 nan 8.280 nan 0.000 0.550 57 T N 3.437 118.101 114.554 0.185 0.000 2.916 57 T HA 0.312 4.660 4.350 -0.003 0.000 0.298 57 T C -0.949 173.848 174.700 0.161 0.000 1.031 57 T CA -1.141 61.032 62.100 0.121 0.000 0.993 57 T CB 1.751 70.622 68.868 0.004 0.000 1.045 57 T HN 0.445 nan 8.240 nan 0.000 0.454 58 N N 1.069 119.836 118.700 0.112 0.000 2.269 58 N HA 0.577 5.315 4.740 -0.003 0.000 0.304 58 N C -1.875 173.635 175.510 0.001 0.000 1.072 58 N CA -0.608 52.568 53.050 0.210 0.000 0.802 58 N CB 1.290 39.968 38.487 0.319 0.000 1.348 58 N HN 0.602 nan 8.380 nan 0.000 0.484 59 Y N 0.027 120.418 120.300 0.152 0.000 2.581 59 Y HA 0.356 4.904 4.550 -0.004 0.000 0.345 59 Y C 0.386 176.331 175.900 0.075 0.000 1.036 59 Y CA -1.070 57.019 58.100 -0.019 0.000 1.042 59 Y CB 1.105 39.566 38.460 0.001 0.000 1.289 59 Y HN 0.495 nan 8.280 nan 0.000 0.471 60 N N 1.185 119.970 118.700 0.141 0.000 2.530 60 N HA 0.049 4.787 4.740 -0.003 0.000 0.277 60 N C 0.773 176.442 175.510 0.265 0.000 1.168 60 N CA -0.192 53.033 53.050 0.291 0.000 0.979 60 N CB 1.477 40.131 38.487 0.279 0.000 1.141 60 N HN 0.808 nan 8.380 nan 0.000 0.459 61 Q N 2.809 122.743 119.800 0.224 0.000 2.135 61 Q HA -0.147 4.191 4.340 -0.003 0.000 0.204 61 Q C 0.744 176.808 176.000 0.107 0.000 0.981 61 Q CA 1.543 57.431 55.803 0.142 0.000 0.856 61 Q CB -0.038 28.767 28.738 0.111 0.000 0.902 61 Q HN 0.410 nan 8.270 nan 0.000 0.425 62 K N -0.111 120.380 120.400 0.151 0.000 2.209 62 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 62 K C 0.822 177.306 176.600 -0.193 0.000 1.048 62 K CA 0.957 57.253 56.287 0.015 0.000 0.940 62 K CB -0.113 32.442 32.500 0.091 0.000 0.729 62 K HN 0.361 nan 8.250 nan 0.000 0.451 63 F N 0.323 120.287 119.950 0.024 0.000 2.668 63 F HA 0.154 4.678 4.527 -0.004 0.000 0.301 63 F C 2.026 177.790 175.800 -0.060 0.000 1.106 63 F CA -0.009 57.990 58.000 -0.001 0.000 1.289 63 F CB -0.207 38.802 39.000 0.015 0.000 1.006 63 F HN -0.091 nan 8.300 nan 0.000 0.535 64 K N 0.592 121.005 120.400 0.021 0.000 2.057 64 K HA -0.024 4.294 4.320 -0.003 0.000 0.207 64 K C 2.288 178.779 176.600 -0.181 0.000 1.049 64 K CA 1.531 57.739 56.287 -0.132 0.000 0.931 64 K CB -1.563 30.890 32.500 -0.078 0.000 0.714 64 K HN 0.407 nan 8.250 nan 0.000 0.440 65 G N -0.087 108.640 108.800 -0.121 0.000 2.712 65 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.212 65 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.212 65 G C 1.686 176.524 174.900 -0.104 0.000 1.142 65 G CA 0.717 45.746 45.100 -0.117 0.000 0.789 65 G HN 0.546 nan 8.290 nan 0.000 0.535 66 K N -0.465 119.888 120.400 -0.079 0.000 2.350 66 K HA 0.382 4.700 4.320 -0.003 0.000 0.196 66 K C 0.738 177.333 176.600 -0.008 0.000 1.084 66 K CA 0.231 56.498 56.287 -0.034 0.000 0.967 66 K CB 0.882 33.373 32.500 -0.014 0.000 0.950 66 K HN 0.206 nan 8.250 nan 0.000 0.512 67 A N 1.196 124.030 122.820 0.024 0.000 2.337 67 A HA 0.677 4.995 4.320 -0.003 0.000 0.329 67 A C -0.514 177.093 177.584 0.038 0.000 1.146 67 A CA -0.303 51.751 52.037 0.027 0.000 0.800 67 A CB 1.165 20.228 19.000 0.106 0.000 1.220 67 A HN 0.224 nan 8.150 nan 0.000 0.472 68 T N 2.332 116.905 114.554 0.032 0.000 2.963 68 T HA 0.569 4.917 4.350 -0.003 0.000 0.328 68 T C -0.349 174.397 174.700 0.077 0.000 1.048 68 T CA -0.356 61.795 62.100 0.085 0.000 1.033 68 T CB -0.222 68.639 68.868 -0.011 0.000 1.010 68 T HN 0.559 nan 8.240 nan 0.000 0.469 69 L N 3.515 124.844 121.223 0.177 0.000 2.326 69 L HA 0.717 5.055 4.340 -0.003 0.000 0.278 69 L C 0.876 177.798 176.870 0.086 0.000 1.092 69 L CA -0.601 54.256 54.840 0.028 0.000 0.810 69 L CB 1.312 43.326 42.059 -0.075 0.000 1.153 69 L HN 0.858 nan 8.230 nan 0.000 0.439 70 T N -0.060 114.567 114.554 0.121 0.000 2.816 70 T HA 0.807 5.155 4.350 -0.003 0.000 0.299 70 T C -0.429 174.444 174.700 0.289 0.000 1.230 70 T CA -0.723 61.479 62.100 0.169 0.000 1.007 70 T CB 1.941 70.887 68.868 0.129 0.000 1.289 70 T HN 0.417 nan 8.240 nan 0.000 0.508 71 V N -1.757 118.336 119.914 0.299 0.000 3.084 71 V HA 1.017 5.135 4.120 -0.003 0.000 0.311 71 V C -1.273 175.054 176.094 0.389 0.000 1.311 71 V CA -0.773 61.753 62.300 0.378 0.000 1.062 71 V CB 1.289 33.311 31.823 0.331 0.000 1.113 71 V HN 1.334 nan 8.190 nan 0.000 0.468 77 T N 2.418 116.577 114.554 -0.658 0.000 2.794 77 T HA 0.746 5.094 4.350 -0.003 0.000 0.280 77 T C 0.050 174.526 174.700 -0.373 0.000 0.987 77 T CA -0.324 61.483 62.100 -0.489 0.000 0.993 77 T CB 1.644 70.232 68.868 -0.466 0.000 0.939 77 T HN 0.442 nan 8.240 nan 0.000 0.449 78 A N 3.293 126.025 122.820 -0.146 0.000 2.312 78 A HA 0.795 5.113 4.320 -0.003 0.000 0.326 78 A C -1.302 176.201 177.584 -0.134 0.000 1.172 78 A CA -0.607 51.506 52.037 0.128 0.000 0.821 78 A CB 0.431 19.676 19.000 0.407 0.000 1.166 78 A HN 0.811 nan 8.150 nan 0.000 0.493 79 Y N 0.396 120.843 120.300 0.244 0.000 2.562 79 Y HA 0.728 5.277 4.550 -0.001 0.000 0.343 79 Y C 0.073 175.858 175.900 -0.192 0.000 1.025 79 Y CA -0.835 57.306 58.100 0.069 0.000 1.082 79 Y CB 2.250 40.719 38.460 0.015 0.000 1.264 79 Y HN 0.690 nan 8.280 nan 0.000 0.478 80 M N 2.663 122.078 119.600 -0.308 0.000 2.277 80 M HA 0.344 4.822 4.480 -0.003 0.000 0.282 80 M C -2.066 174.002 176.300 -0.387 0.000 1.074 80 M CA -0.363 54.548 55.300 -0.648 0.000 0.954 80 M CB 2.280 33.889 32.600 -1.652 0.000 1.672 80 M HN 0.827 nan 8.290 nan 0.000 0.471 81 Q N 4.159 123.805 119.800 -0.256 0.000 2.351 81 Q HA 0.885 5.223 4.340 -0.003 0.000 0.273 81 Q C -2.066 173.831 176.000 -0.170 0.000 1.077 81 Q CA -0.712 54.984 55.803 -0.179 0.000 0.843 81 Q CB 2.573 31.246 28.738 -0.109 0.000 1.367 81 Q HN 0.904 nan 8.270 nan 0.000 0.449 82 L N 0.776 122.000 121.223 0.001 0.000 2.700 82 L HA 0.386 4.724 4.340 -0.003 0.000 0.255 82 L C -0.774 176.114 176.870 0.030 0.000 0.933 82 L CA -0.677 54.176 54.840 0.021 0.000 0.920 82 L CB 2.301 44.379 42.059 0.031 0.000 1.472 82 L HN 0.852 nan 8.230 nan 0.000 0.426 83 T N -3.540 111.040 114.554 0.042 0.000 2.864 83 T HA 0.332 4.680 4.350 -0.003 0.000 0.289 83 T C 0.855 175.594 174.700 0.065 0.000 1.082 83 T CA -0.024 62.101 62.100 0.043 0.000 1.009 83 T CB 1.648 70.532 68.868 0.027 0.000 1.234 83 T HN 0.629 nan 8.240 nan 0.000 0.526 84 S N -0.998 114.739 115.700 0.062 0.000 2.500 84 S HA 0.006 4.474 4.470 -0.003 0.000 0.239 84 S C 1.823 176.472 174.600 0.081 0.000 0.989 84 S CA 1.162 59.408 58.200 0.077 0.000 0.951 84 S CB -1.153 62.087 63.200 0.067 0.000 0.759 84 S HN 1.056 nan 8.310 nan 0.000 0.523 85 E N 1.219 121.462 120.200 0.072 0.000 2.481 85 E HA 0.041 4.389 4.350 -0.003 0.000 0.195 85 E C 1.039 177.706 176.600 0.112 0.000 1.047 85 E CA 0.874 57.319 56.400 0.076 0.000 0.867 85 E CB -0.779 28.952 29.700 0.051 0.000 0.858 85 E HN 0.745 nan 8.360 nan 0.000 0.513 86 D N -0.317 120.163 120.400 0.133 0.000 2.349 86 D HA 0.095 4.733 4.640 -0.003 0.000 0.214 86 D C 0.035 176.475 176.300 0.233 0.000 1.063 86 D CA 0.167 54.297 54.000 0.217 0.000 0.847 86 D CB 0.601 41.515 40.800 0.191 0.000 0.933 86 D HN 0.172 nan 8.370 nan 0.000 0.513 87 S N 1.014 116.806 115.700 0.154 0.000 2.457 87 S HA 0.522 4.990 4.470 -0.003 0.000 0.294 87 S C 0.174 174.820 174.600 0.077 0.000 1.201 87 S CA -0.276 58.002 58.200 0.130 0.000 1.112 87 S CB 0.401 63.668 63.200 0.112 0.000 1.018 87 S HN 0.311 nan 8.310 nan 0.000 0.511 88 A N 3.277 126.118 122.820 0.036 0.000 2.511 88 A HA 0.678 4.996 4.320 -0.003 0.000 0.293 88 A C -1.235 176.190 177.584 -0.265 0.000 1.098 88 A CA -0.728 51.217 52.037 -0.153 0.000 0.643 88 A CB 0.700 19.521 19.000 -0.298 0.000 1.302 88 A HN 0.470 nan 8.150 nan 0.000 0.446 89 V N 0.792 120.490 119.914 -0.360 0.000 2.439 89 V HA 0.504 4.622 4.120 -0.003 0.000 0.282 89 V C -1.250 174.486 176.094 -0.597 0.000 1.039 89 V CA -0.073 62.002 62.300 -0.374 0.000 0.913 89 V CB 0.796 32.397 31.823 -0.370 0.000 0.983 89 V HN 0.657 nan 8.190 nan 0.000 0.460 90 Y N 3.944 124.149 120.300 -0.159 0.000 2.352 90 Y HA 0.636 5.184 4.550 -0.003 0.000 0.339 90 Y C -0.494 175.367 175.900 -0.066 0.000 0.992 90 Y CA -0.660 57.446 58.100 0.009 0.000 1.100 90 Y CB 1.561 40.138 38.460 0.195 0.000 1.192 90 Y HN 0.528 nan 8.280 nan 0.000 0.458 91 Y N 1.689 122.151 120.300 0.269 0.000 2.429 91 Y HA 0.545 5.093 4.550 -0.003 0.000 0.342 91 Y C 0.105 175.793 175.900 -0.353 0.000 1.004 91 Y CA -1.413 56.726 58.100 0.065 0.000 1.075 91 Y CB 1.308 39.893 38.460 0.208 0.000 1.214 91 Y HN 0.712 nan 8.280 nan 0.000 0.455 92 c N 0.922 119.192 118.600 -0.549 0.000 2.366 92 c HA 1.023 5.591 4.570 -0.003 0.000 0.345 92 c C -0.042 173.674 174.090 -0.624 0.000 1.209 92 c CA -0.733 54.867 56.329 -1.216 0.000 2.050 92 c CB 0.134 41.786 42.510 -1.430 0.000 2.359 92 c HN 1.061 nan 8.230 nan 0.000 0.527 93 A N 2.833 125.269 122.820 -0.640 0.000 2.594 93 A HA 0.676 4.994 4.320 -0.003 0.000 0.296 93 A C -1.367 175.959 177.584 -0.429 0.000 1.061 93 A CA -0.455 51.203 52.037 -0.632 0.000 0.689 93 A CB 0.896 19.094 19.000 -1.337 0.000 1.280 93 A HN 0.857 nan 8.150 nan 0.000 0.406 94 N N 1.361 119.874 118.700 -0.313 0.000 2.439 94 N HA 0.433 5.171 4.740 -0.003 0.000 0.249 94 N C -1.397 173.971 175.510 -0.237 0.000 1.003 94 N CA -0.148 52.810 53.050 -0.152 0.000 0.942 94 N CB 1.350 39.809 38.487 -0.047 0.000 1.115 94 N HN 0.402 nan 8.380 nan 0.000 0.505 95 L N 2.936 124.050 121.223 -0.182 0.000 2.426 95 L HA 0.331 4.669 4.340 -0.003 0.000 0.255 95 L C 0.317 177.121 176.870 -0.110 0.000 1.080 95 L CA 0.003 54.735 54.840 -0.180 0.000 0.960 95 L CB -0.204 41.733 42.059 -0.202 0.000 1.326 95 L HN 0.308 nan 8.230 nan 0.000 0.441 96 R N 1.631 122.074 120.500 -0.095 0.000 2.713 96 R HA 0.504 4.842 4.340 -0.003 0.000 0.282 96 R C 0.526 176.742 176.300 -0.141 0.000 1.472 96 R CA 0.482 56.534 56.100 -0.080 0.000 1.060 96 R CB 1.011 31.321 30.300 0.018 0.000 1.237 96 R HN 0.648 nan 8.270 nan 0.000 0.484 97 G N 3.838 112.561 108.800 -0.129 0.000 2.596 97 G HA2 -0.461 3.497 3.960 -0.003 0.000 0.304 97 G HA3 -0.461 3.497 3.960 -0.003 0.000 0.304 97 G C 0.266 175.108 174.900 -0.097 0.000 1.189 97 G CA 0.890 45.917 45.100 -0.122 0.000 0.986 97 G HN 0.778 nan 8.290 nan 0.000 0.548 98 Y N -0.401 119.906 120.300 0.012 0.000 2.490 98 Y HA 0.725 5.273 4.550 -0.003 0.000 0.281 98 Y C 1.222 177.092 175.900 -0.051 0.000 1.174 98 Y CA -0.157 57.929 58.100 -0.023 0.000 1.295 98 Y CB -0.366 38.104 38.460 0.016 0.000 1.062 98 Y HN 0.440 nan 8.280 nan 0.000 0.522 102 Y N 1.339 121.437 120.300 -0.337 0.000 2.373 102 Y HA 0.543 5.091 4.550 -0.003 0.000 0.336 102 Y C -0.481 175.331 175.900 -0.147 0.000 0.979 102 Y CA -0.714 57.246 58.100 -0.233 0.000 1.080 102 Y CB 1.274 39.456 38.460 -0.463 0.000 1.190 102 Y HN 0.170 nan 8.280 nan 0.000 0.446 103 W N 1.102 122.351 121.300 -0.085 0.000 2.647 103 W HA 0.746 5.404 4.660 -0.003 0.000 0.353 103 W C 0.384 176.898 176.519 -0.009 0.000 1.080 103 W CA -1.179 56.113 57.345 -0.088 0.000 1.208 103 W CB 1.485 30.838 29.460 -0.178 0.000 1.396 103 W HN 0.678 nan 8.180 nan 0.000 0.573 104 G N 0.431 109.378 108.800 0.245 0.000 2.502 104 G HA2 0.188 4.146 3.960 -0.003 0.000 0.305 104 G HA3 0.188 4.146 3.960 -0.003 0.000 0.305 104 G C 0.269 175.360 174.900 0.318 0.000 1.190 104 G CA -0.431 44.787 45.100 0.196 0.000 0.933 104 G HN 0.455 nan 8.290 nan 0.000 0.503 105 Q N -0.305 119.624 119.800 0.214 0.000 2.364 105 Q HA 0.097 4.435 4.340 -0.003 0.000 0.207 105 Q C 1.365 177.488 176.000 0.205 0.000 0.970 105 Q CA 1.023 56.951 55.803 0.208 0.000 0.888 105 Q CB -0.104 28.699 28.738 0.110 0.000 0.951 105 Q HN 1.131 nan 8.270 nan 0.000 0.469 106 G N 0.308 109.195 108.800 0.146 0.000 2.712 106 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.686 106 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.686 106 G C -0.692 174.176 174.900 -0.054 0.000 1.321 106 G CA -0.336 44.683 45.100 -0.135 0.000 0.813 106 G HN 0.078 nan 8.290 nan 0.000 0.599 107 T N 1.934 116.475 114.554 -0.022 0.000 2.815 107 T HA 0.586 4.934 4.350 -0.003 0.000 0.289 107 T C 0.484 175.209 174.700 0.042 0.000 1.000 107 T CA 0.022 62.153 62.100 0.051 0.000 0.958 107 T CB 1.161 70.111 68.868 0.137 0.000 0.944 107 T HN 0.775 nan 8.240 nan 0.000 0.442 108 T N 5.392 119.947 114.554 0.002 0.000 2.751 108 T HA 0.225 4.573 4.350 -0.003 0.000 0.290 108 T C -0.158 174.572 174.700 0.049 0.000 0.919 108 T CA -0.314 61.783 62.100 -0.005 0.000 1.136 108 T CB 0.020 68.867 68.868 -0.036 0.000 0.875 108 T HN 0.254 nan 8.240 nan 0.000 0.532 109 L N 5.132 126.420 121.223 0.109 0.000 2.276 109 L HA 0.413 4.751 4.340 -0.003 0.000 0.286 109 L C -0.310 176.634 176.870 0.123 0.000 1.024 109 L CA -0.279 54.650 54.840 0.149 0.000 0.826 109 L CB 1.037 43.266 42.059 0.283 0.000 1.211 109 L HN 0.555 nan 8.230 nan 0.000 0.422 110 T N 4.668 119.276 114.554 0.090 0.000 2.756 110 T HA 0.377 4.725 4.350 -0.003 0.000 0.290 110 T C 0.008 174.790 174.700 0.137 0.000 0.985 110 T CA -0.297 61.865 62.100 0.104 0.000 0.955 110 T CB 1.572 70.473 68.868 0.056 0.000 0.930 110 T HN 0.341 nan 8.240 nan 0.000 0.451 111 V N 3.795 123.796 119.914 0.145 0.000 2.334 111 V HA 0.676 4.794 4.120 -0.003 0.000 0.267 111 V C 0.225 176.410 176.094 0.150 0.000 1.040 111 V CA -0.181 62.197 62.300 0.130 0.000 0.866 111 V CB 0.806 32.693 31.823 0.107 0.000 1.019 111 V HN 0.928 nan 8.190 nan 0.000 0.468 112 S N 2.710 118.507 115.700 0.163 0.000 2.567 112 S HA 0.385 4.853 4.470 -0.003 0.000 0.270 112 S C 0.788 175.450 174.600 0.102 0.000 1.152 112 S CA 0.138 58.430 58.200 0.154 0.000 0.835 112 S CB 2.124 65.500 63.200 0.293 0.000 1.115 112 S HN 0.789 nan 8.310 nan 0.000 0.459 113 S N 1.805 117.524 115.700 0.030 0.000 2.486 113 S HA 0.406 4.874 4.470 -0.003 0.000 0.220 113 S C 1.024 175.593 174.600 -0.051 0.000 1.011 113 S CA 0.372 58.571 58.200 -0.001 0.000 0.921 113 S CB -0.478 62.710 63.200 -0.019 0.000 0.785 113 S HN 1.234 nan 8.310 nan 0.000 0.517 114 A N 2.198 124.920 122.820 -0.163 0.000 2.555 114 A HA 0.360 4.678 4.320 -0.003 0.000 0.233 114 A C 0.064 177.533 177.584 -0.192 0.000 1.060 114 A CA -0.193 51.627 52.037 -0.362 0.000 0.759 114 A CB -0.037 18.382 19.000 -0.969 0.000 0.995 114 A HN 0.463 nan 8.150 nan 0.000 0.506 115 K N 1.317 121.633 120.400 -0.139 0.000 2.174 115 K HA 0.454 4.772 4.320 -0.003 0.000 0.275 115 K C -0.003 176.697 176.600 0.167 0.000 1.015 115 K CA -0.192 56.112 56.287 0.028 0.000 0.933 115 K CB 0.349 32.857 32.500 0.013 0.000 1.025 115 K HN 0.479 nan 8.250 nan 0.000 0.463 116 T N 2.640 117.346 114.554 0.254 0.000 2.829 116 T HA 0.115 4.463 4.350 -0.003 0.000 0.293 116 T C -0.342 174.526 174.700 0.281 0.000 0.970 116 T CA 0.152 62.459 62.100 0.345 0.000 1.168 116 T CB -0.147 68.864 68.868 0.240 0.000 0.911 116 T HN 0.465 nan 8.240 nan 0.000 0.535 117 T N 7.368 122.129 114.554 0.344 0.000 2.841 117 T HA 0.443 4.791 4.350 -0.003 0.000 0.285 117 T C -2.489 172.337 174.700 0.209 0.000 0.991 117 T CA -1.336 60.901 62.100 0.228 0.000 0.966 117 T CB 1.846 70.819 68.868 0.176 0.000 0.962 117 T HN 0.319 nan 8.240 nan 0.000 0.438 118 P HA 0.290 nan 4.420 nan 0.000 0.274 118 P C -2.704 174.590 177.300 -0.010 0.000 1.231 118 P CA -1.610 61.525 63.100 0.059 0.000 0.790 118 P CB 0.052 31.803 31.700 0.085 0.000 0.951 119 P HA 0.163 nan 4.420 nan 0.000 0.279 119 P C -0.611 176.626 177.300 -0.106 0.000 1.252 119 P CA -0.259 62.806 63.100 -0.058 0.000 0.811 119 P CB 0.742 32.320 31.700 -0.203 0.000 1.035 120 S N 0.248 115.863 115.700 -0.143 0.000 2.451 120 S HA 0.422 4.890 4.470 -0.003 0.000 0.301 120 S C -0.129 174.145 174.600 -0.545 0.000 1.116 120 S CA -0.611 57.383 58.200 -0.343 0.000 1.093 120 S CB 0.910 63.900 63.200 -0.350 0.000 1.017 120 S HN 0.211 nan 8.310 nan 0.000 0.482 121 V N 4.099 123.678 119.914 -0.558 0.000 2.417 121 V HA 0.466 4.584 4.120 -0.003 0.000 0.291 121 V C -1.431 174.392 176.094 -0.452 0.000 1.024 121 V CA -0.676 61.375 62.300 -0.415 0.000 0.861 121 V CB 0.573 32.262 31.823 -0.224 0.000 0.985 121 V HN 0.797 nan 8.190 nan 0.000 0.436 122 Y N 5.734 126.049 120.300 0.024 0.000 2.376 122 Y HA 0.560 5.108 4.550 -0.003 0.000 0.340 122 Y C -2.301 173.627 175.900 0.048 0.000 0.965 122 Y CA -3.198 54.924 58.100 0.036 0.000 1.078 122 Y CB 2.127 40.612 38.460 0.041 0.000 1.193 122 Y HN 0.418 nan 8.280 nan 0.000 0.452 123 P HA 0.263 nan 4.420 nan 0.000 0.280 123 P C -0.984 176.413 177.300 0.161 0.000 1.244 123 P CA -0.162 63.039 63.100 0.168 0.000 0.784 123 P CB 1.458 33.251 31.700 0.155 0.000 0.913 124 L N 2.842 124.155 121.223 0.149 0.000 2.301 124 L HA 0.657 4.995 4.340 -0.003 0.000 0.278 124 L C 0.390 177.290 176.870 0.050 0.000 1.022 124 L CA -0.598 54.303 54.840 0.102 0.000 0.854 124 L CB 1.292 43.411 42.059 0.101 0.000 1.226 124 L HN 0.383 nan 8.230 nan 0.000 0.429 125 A N 4.005 126.859 122.820 0.057 0.000 2.380 125 A HA 0.956 5.274 4.320 -0.003 0.000 0.315 125 A C -2.302 175.317 177.584 0.059 0.000 1.101 125 A CA -1.181 50.872 52.037 0.027 0.000 0.771 125 A CB 0.754 19.874 19.000 0.200 0.000 1.287 125 A HN 0.524 nan 8.150 nan 0.000 0.436 136 S N -0.416 115.292 115.700 0.013 0.000 2.517 136 S HA 0.410 4.878 4.470 -0.003 0.000 0.214 136 S C 0.612 175.218 174.600 0.010 0.000 0.991 136 S CA 0.560 58.768 58.200 0.013 0.000 0.906 136 S CB 0.111 63.316 63.200 0.007 0.000 0.789 136 S HN 0.621 nan 8.310 nan 0.000 0.513 137 S N 0.528 116.230 115.700 0.003 0.000 2.549 137 S HA 0.596 5.064 4.470 -0.003 0.000 0.280 137 S C -1.157 173.432 174.600 -0.019 0.000 1.109 137 S CA -0.628 57.565 58.200 -0.013 0.000 0.905 137 S CB 2.377 65.560 63.200 -0.028 0.000 1.081 137 S HN 0.065 nan 8.310 nan 0.000 0.477 138 V N 2.499 122.387 119.914 -0.044 0.000 2.444 138 V HA 0.577 4.695 4.120 -0.003 0.000 0.294 138 V C -0.674 175.315 176.094 -0.174 0.000 1.022 138 V CA -0.112 62.140 62.300 -0.080 0.000 0.850 138 V CB 1.512 33.310 31.823 -0.042 0.000 0.992 138 V HN 0.945 nan 8.190 nan 0.000 0.426 139 T N 8.917 123.376 114.554 -0.158 0.000 2.728 139 T HA 0.553 4.901 4.350 -0.003 0.000 0.296 139 T C -0.150 174.404 174.700 -0.244 0.000 0.940 139 T CA 0.046 62.036 62.100 -0.185 0.000 1.013 139 T CB 0.357 69.174 68.868 -0.085 0.000 0.912 139 T HN 0.533 nan 8.240 nan 0.000 0.484 140 L N 2.207 123.215 121.223 -0.358 0.000 2.331 140 L HA 0.949 5.287 4.340 -0.003 0.000 0.268 140 L C 0.799 177.555 176.870 -0.190 0.000 1.015 140 L CA -0.863 53.768 54.840 -0.347 0.000 0.807 140 L CB 1.823 43.566 42.059 -0.527 0.000 1.293 140 L HN 0.761 nan 8.230 nan 0.000 0.451 141 G N -0.835 108.007 108.800 0.070 0.000 2.600 141 G HA2 0.562 4.520 3.960 -0.003 0.000 0.293 141 G HA3 0.562 4.520 3.960 -0.003 0.000 0.293 141 G C -2.248 172.898 174.900 0.410 0.000 1.408 141 G CA -0.324 44.963 45.100 0.313 0.000 0.782 141 G HN 0.589 nan 8.290 nan 0.000 0.482 142 c N -0.312 118.512 118.600 0.373 0.000 2.535 142 c HA 0.668 5.236 4.570 -0.003 0.000 0.319 142 c C -0.560 173.631 174.090 0.169 0.000 1.171 142 c CA -0.596 55.848 56.329 0.191 0.000 1.394 142 c CB 0.786 43.299 42.510 0.004 0.000 1.990 142 c HN 0.793 nan 8.230 nan 0.000 0.466 143 L N 4.406 125.726 121.223 0.162 0.000 2.282 143 L HA 0.766 5.104 4.340 -0.003 0.000 0.288 143 L C -0.632 176.305 176.870 0.111 0.000 1.033 143 L CA 0.176 55.121 54.840 0.176 0.000 0.807 143 L CB 1.310 43.516 42.059 0.245 0.000 1.209 143 L HN 0.512 nan 8.230 nan 0.000 0.423 144 V N 5.932 125.911 119.914 0.109 0.000 2.326 144 V HA 0.501 4.619 4.120 -0.003 0.000 0.281 144 V C -0.317 175.898 176.094 0.202 0.000 1.015 144 V CA -0.676 61.654 62.300 0.051 0.000 0.823 144 V CB 0.989 32.795 31.823 -0.027 0.000 1.009 144 V HN 0.845 nan 8.190 nan 0.000 0.436 145 K N 2.383 122.879 120.400 0.159 0.000 2.435 145 K HA 0.835 5.153 4.320 -0.003 0.000 0.251 145 K C 0.378 177.092 176.600 0.189 0.000 0.954 145 K CA -0.387 56.031 56.287 0.218 0.000 0.820 145 K CB 2.234 34.857 32.500 0.206 0.000 1.292 145 K HN 0.951 nan 8.250 nan 0.000 0.436 146 G N 1.455 110.334 108.800 0.131 0.000 2.289 146 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.280 146 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.280 146 G C -0.771 174.203 174.900 0.124 0.000 1.089 146 G CA 0.772 45.921 45.100 0.082 0.000 0.939 146 G HN 0.776 nan 8.290 nan 0.000 0.499 147 Y N -2.164 118.172 120.300 0.061 0.000 2.598 147 Y HA 0.898 5.445 4.550 -0.004 0.000 0.340 147 Y C -0.576 175.482 175.900 0.263 0.000 1.038 147 Y CA -3.181 54.922 58.100 0.005 0.000 1.100 147 Y CB 1.603 39.880 38.460 -0.305 0.000 1.281 147 Y HN 0.542 nan 8.280 nan 0.000 0.488 148 F N 2.866 122.967 119.950 0.251 0.000 2.669 148 F HA 0.557 5.082 4.527 -0.004 0.000 0.315 148 F C -3.005 173.055 175.800 0.433 0.000 1.109 148 F CA -1.903 56.291 58.000 0.324 0.000 1.028 148 F CB 2.139 41.243 39.000 0.173 0.000 1.287 148 F HN 0.461 nan 8.300 nan 0.000 0.452 149 P HA 0.176 nan 4.420 nan 0.000 0.302 149 P C -0.554 176.641 177.300 -0.176 0.000 1.307 149 P CA -0.129 62.456 63.100 -0.860 0.000 0.754 149 P CB 0.884 32.146 31.700 -0.730 0.000 1.298 150 E N -0.429 119.516 120.200 -0.424 0.000 2.435 150 E HA 0.132 4.479 4.350 -0.003 0.000 0.256 150 E C -0.321 176.244 176.600 -0.058 0.000 1.245 150 E CA 0.742 56.924 56.400 -0.364 0.000 0.989 150 E CB -0.186 29.155 29.700 -0.599 0.000 0.983 150 E HN 0.429 nan 8.360 nan 0.000 0.480 151 S N -1.145 114.544 115.700 -0.018 0.000 3.542 151 S HA -0.056 4.411 4.470 -0.003 0.000 0.793 151 S C -0.923 173.688 174.600 0.018 0.000 0.495 151 S CA -0.163 58.025 58.200 -0.020 0.000 1.474 151 S CB -0.843 62.323 63.200 -0.056 0.000 0.927 151 S HN 0.306 nan 8.310 nan 0.000 1.064 152 V N 3.230 123.106 119.914 -0.062 0.000 2.851 152 V HA 0.748 4.866 4.120 -0.003 0.000 0.307 152 V C -0.191 175.835 176.094 -0.113 0.000 1.129 152 V CA -0.525 61.682 62.300 -0.155 0.000 0.932 152 V CB 2.754 34.278 31.823 -0.498 0.000 1.024 152 V HN 0.814 nan 8.190 nan 0.000 0.426 153 T N 3.838 118.328 114.554 -0.107 0.000 2.812 153 T HA 0.730 5.078 4.350 -0.003 0.000 0.282 153 T C -0.401 174.233 174.700 -0.111 0.000 0.990 153 T CA -0.388 61.662 62.100 -0.083 0.000 0.960 153 T CB 1.672 70.501 68.868 -0.064 0.000 0.948 153 T HN 0.369 nan 8.240 nan 0.000 0.438 163 S N -0.243 115.467 115.700 0.016 0.000 3.402 163 S HA -0.177 4.291 4.470 -0.003 0.000 0.329 163 S C 1.335 175.943 174.600 0.013 0.000 1.194 163 S CA 1.871 60.070 58.200 -0.001 0.000 0.951 163 S CB -1.282 61.918 63.200 0.000 0.000 0.975 163 S HN 1.179 nan 8.310 nan 0.000 0.574 164 G N -0.577 108.247 108.800 0.039 0.000 2.175 164 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.244 164 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.244 164 G C 0.817 175.748 174.900 0.050 0.000 0.982 164 G CA 0.837 45.966 45.100 0.048 0.000 0.641 164 G HN 1.586 nan 8.290 nan 0.000 0.527 165 S N -0.724 115.007 115.700 0.053 0.000 2.489 165 S HA 0.362 4.830 4.470 -0.003 0.000 0.228 165 S C 1.030 175.658 174.600 0.046 0.000 0.995 165 S CA 0.347 58.572 58.200 0.041 0.000 0.934 165 S CB 0.183 63.405 63.200 0.037 0.000 0.771 165 S HN 0.484 nan 8.310 nan 0.000 0.522 166 L N 3.021 124.289 121.223 0.076 0.000 2.321 166 L HA 0.377 4.714 4.340 -0.003 0.000 0.272 166 L C 0.588 177.486 176.870 0.047 0.000 1.050 166 L CA -0.299 54.575 54.840 0.056 0.000 0.893 166 L CB 1.091 43.202 42.059 0.086 0.000 1.272 166 L HN 0.430 nan 8.230 nan 0.000 0.435 167 S N -2.440 113.262 115.700 0.004 0.000 2.604 167 S HA -0.039 4.429 4.470 -0.003 0.000 0.235 167 S C 1.660 176.222 174.600 -0.063 0.000 1.043 167 S CA 0.227 58.419 58.200 -0.013 0.000 0.997 167 S CB 0.442 63.643 63.200 0.003 0.000 0.956 167 S HN 0.573 nan 8.310 nan 0.000 0.535 168 S N 2.923 118.578 115.700 -0.075 0.000 2.356 168 S HA -0.031 4.437 4.470 -0.003 0.000 0.223 168 S C 1.291 175.801 174.600 -0.151 0.000 1.032 168 S CA 0.898 59.043 58.200 -0.092 0.000 1.005 168 S CB -0.845 62.311 63.200 -0.073 0.000 0.867 168 S HN 0.794 nan 8.310 nan 0.000 0.449 172 H N 1.312 120.273 119.070 -0.182 0.000 2.547 172 H HA 0.660 5.214 4.556 -0.004 0.000 0.342 172 H C -0.537 174.527 175.328 -0.440 0.000 1.048 172 H CA -0.477 55.356 56.048 -0.358 0.000 1.204 172 H CB 2.064 31.542 29.762 -0.473 0.000 1.493 172 H HN 0.596 nan 8.280 nan 0.000 0.511 173 T N 4.699 119.078 114.554 -0.292 0.000 2.772 173 T HA 0.244 4.592 4.350 -0.003 0.000 0.288 173 T C -0.612 173.910 174.700 -0.296 0.000 0.994 173 T CA -0.622 61.364 62.100 -0.190 0.000 0.951 173 T CB -0.029 68.812 68.868 -0.046 0.000 0.933 173 T HN 0.251 nan 8.240 nan 0.000 0.447 174 F N 5.652 125.661 119.950 0.098 0.000 2.411 174 F HA 0.356 4.881 4.527 -0.004 0.000 0.350 174 F C -1.516 174.330 175.800 0.077 0.000 1.114 174 F CA -2.674 55.370 58.000 0.074 0.000 1.135 174 F CB 0.465 39.507 39.000 0.070 0.000 1.120 174 F HN 0.319 nan 8.300 nan 0.000 0.495 175 P HA 0.034 nan 4.420 nan 0.000 0.266 175 P C -0.539 176.867 177.300 0.177 0.000 1.193 175 P CA -0.173 63.016 63.100 0.149 0.000 0.770 175 P CB 0.631 32.398 31.700 0.112 0.000 0.836 176 A N 2.713 125.630 122.820 0.161 0.000 2.386 176 A HA 0.444 4.762 4.320 -0.003 0.000 0.248 176 A C -0.295 177.432 177.584 0.238 0.000 1.082 176 A CA 0.045 52.209 52.037 0.210 0.000 0.789 176 A CB -0.245 18.859 19.000 0.173 0.000 1.025 176 A HN 0.492 nan 8.150 nan 0.000 0.490 177 L N 0.561 121.934 121.223 0.249 0.000 2.371 177 L HA 0.500 4.838 4.340 -0.003 0.000 0.262 177 L C -0.473 176.448 176.870 0.085 0.000 1.006 177 L CA -0.322 54.623 54.840 0.175 0.000 0.818 177 L CB 1.840 43.957 42.059 0.098 0.000 1.354 177 L HN 0.670 nan 8.230 nan 0.000 0.415 178 L N 2.336 123.533 121.223 -0.044 0.000 2.281 178 L HA 0.450 4.788 4.340 -0.003 0.000 0.285 178 L C -0.134 176.664 176.870 -0.120 0.000 1.074 178 L CA 0.045 54.747 54.840 -0.230 0.000 0.817 178 L CB 0.806 42.716 42.059 -0.249 0.000 1.168 178 L HN 0.583 nan 8.230 nan 0.000 0.434 179 Q N 3.804 123.529 119.800 -0.125 0.000 2.490 179 Q HA 0.379 4.717 4.340 -0.003 0.000 0.255 179 Q C -0.874 175.078 176.000 -0.080 0.000 0.997 179 Q CA -0.171 55.591 55.803 -0.069 0.000 0.709 179 Q CB 1.114 29.833 28.738 -0.031 0.000 1.255 179 Q HN 0.858 nan 8.270 nan 0.000 0.486 184 L N 1.082 122.178 121.223 -0.212 0.000 2.381 184 L HA 0.664 5.002 4.340 -0.003 0.000 0.268 184 L C -0.619 176.067 176.870 -0.306 0.000 0.997 184 L CA -2.014 52.716 54.840 -0.183 0.000 0.818 184 L CB 1.237 43.248 42.059 -0.081 0.000 1.310 184 L HN 0.094 nan 8.230 nan 0.000 0.416 185 Y N 0.599 120.714 120.300 -0.308 0.000 2.301 185 Y HA 0.530 5.078 4.550 -0.004 0.000 0.328 185 Y C 0.911 176.516 175.900 -0.491 0.000 1.242 185 Y CA 0.026 57.817 58.100 -0.514 0.000 1.323 185 Y CB 1.404 39.305 38.460 -0.931 0.000 1.266 185 Y HN 0.554 nan 8.280 nan 0.000 0.527 186 T N 3.630 118.199 114.554 0.025 0.000 3.105 186 T HA 0.670 5.018 4.350 -0.003 0.000 0.321 186 T C -1.020 173.827 174.700 0.245 0.000 1.135 186 T CA -0.801 61.407 62.100 0.180 0.000 1.053 186 T CB 0.339 69.282 68.868 0.124 0.000 1.133 186 T HN 0.647 nan 8.240 nan 0.000 0.463 187 M N 2.104 121.890 119.600 0.310 0.000 2.779 187 M HA 0.936 5.414 4.480 -0.003 0.000 0.277 187 M C -0.752 175.689 176.300 0.234 0.000 1.284 187 M CA -0.682 54.776 55.300 0.263 0.000 0.801 187 M CB 1.679 34.446 32.600 0.279 0.000 1.712 187 M HN 0.606 nan 8.290 nan 0.000 0.453 188 S N -0.865 115.004 115.700 0.282 0.000 2.638 188 S HA 0.922 5.390 4.470 -0.003 0.000 0.274 188 S C -1.057 173.802 174.600 0.431 0.000 1.157 188 S CA -0.619 57.765 58.200 0.307 0.000 0.826 188 S CB 1.537 64.883 63.200 0.244 0.000 1.139 188 S HN 1.114 nan 8.310 nan 0.000 0.474 189 S N 0.228 116.181 115.700 0.421 0.000 2.541 189 S HA 0.843 5.311 4.470 -0.003 0.000 0.271 189 S C -1.207 173.691 174.600 0.496 0.000 1.133 189 S CA -0.284 58.177 58.200 0.435 0.000 0.876 189 S CB 1.400 64.855 63.200 0.425 0.000 1.105 189 S HN 1.549 nan 8.310 nan 0.000 0.470 190 S N 1.808 117.699 115.700 0.319 0.000 2.570 190 S HA 0.879 5.346 4.470 -0.003 0.000 0.286 190 S C -1.204 173.166 174.600 -0.383 0.000 1.099 190 S CA -0.738 57.496 58.200 0.057 0.000 0.913 190 S CB 1.539 64.852 63.200 0.189 0.000 1.085 190 S HN 1.006 nan 8.310 nan 0.000 0.480 191 V N 1.040 120.507 119.914 -0.744 0.000 2.925 191 V HA 0.778 4.896 4.120 -0.003 0.000 0.311 191 V C -1.174 174.588 176.094 -0.554 0.000 1.104 191 V CA -0.152 61.632 62.300 -0.860 0.000 0.954 191 V CB 2.451 33.381 31.823 -1.488 0.000 1.022 191 V HN 1.151 nan 8.190 nan 0.000 0.427 192 T N 5.271 119.587 114.554 -0.397 0.000 2.812 192 T HA 0.688 5.036 4.350 -0.003 0.000 0.282 192 T C -0.605 173.964 174.700 -0.218 0.000 0.990 192 T CA -0.309 61.632 62.100 -0.266 0.000 0.960 192 T CB 1.344 70.103 68.868 -0.182 0.000 0.948 192 T HN 1.016 nan 8.240 nan 0.000 0.438 193 V N 1.514 121.324 119.914 -0.175 0.000 3.074 193 V HA 0.814 4.932 4.120 -0.003 0.000 0.314 193 V C -3.064 173.003 176.094 -0.044 0.000 1.117 193 V CA -3.438 58.801 62.300 -0.101 0.000 1.014 193 V CB 1.552 33.327 31.823 -0.080 0.000 1.057 193 V HN 0.471 nan 8.190 nan 0.000 0.438 194 P HA 0.341 nan 4.420 nan 0.000 0.267 194 P C 0.991 178.319 177.300 0.047 0.000 1.205 194 P CA 0.917 64.024 63.100 0.011 0.000 0.765 194 P CB 0.948 32.656 31.700 0.014 0.000 0.828 195 S N 2.368 118.098 115.700 0.049 0.000 2.392 195 S HA -0.176 4.292 4.470 -0.003 0.000 0.232 195 S C 1.210 175.871 174.600 0.101 0.000 1.041 195 S CA 1.895 60.147 58.200 0.086 0.000 1.026 195 S CB -1.070 62.169 63.200 0.065 0.000 0.845 195 S HN 0.634 nan 8.310 nan 0.000 0.465 199 W N 2.738 124.040 121.300 0.002 0.000 2.839 199 W HA 0.723 5.381 4.660 -0.004 0.000 0.334 199 W C -3.109 173.416 176.519 0.010 0.000 1.064 199 W CA -1.754 55.596 57.345 0.009 0.000 1.236 199 W CB 1.887 31.350 29.460 0.006 0.000 1.405 199 W HN -0.073 nan 8.180 nan 0.000 0.478 203 Q N 2.191 122.007 119.800 0.027 0.000 2.235 203 Q HA 0.613 4.951 4.340 -0.003 0.000 0.256 203 Q C -0.899 175.192 176.000 0.152 0.000 0.951 203 Q CA -0.357 55.493 55.803 0.077 0.000 0.890 203 Q CB 1.628 30.427 28.738 0.102 0.000 1.279 203 Q HN 0.495 nan 8.270 nan 0.000 0.444 204 T N -1.339 113.307 114.554 0.154 0.000 2.875 204 T HA 0.568 4.916 4.350 -0.003 0.000 0.284 204 T C -0.172 174.686 174.700 0.264 0.000 0.995 204 T CA -0.923 61.324 62.100 0.246 0.000 1.060 204 T CB 1.166 70.136 68.868 0.170 0.000 0.967 204 T HN 0.427 nan 8.240 nan 0.000 0.476 205 V N 0.278 120.399 119.914 0.346 0.000 2.555 205 V HA 0.921 5.039 4.120 -0.003 0.000 0.302 205 V C -0.170 176.118 176.094 0.323 0.000 1.038 205 V CA -0.199 62.283 62.300 0.304 0.000 0.887 205 V CB 1.328 33.298 31.823 0.246 0.000 0.991 205 V HN 1.293 nan 8.190 nan 0.000 0.434 209 S N 1.433 116.867 115.700 -0.443 0.000 2.454 209 S HA 0.796 5.264 4.470 -0.003 0.000 0.306 209 S C -0.414 174.034 174.600 -0.254 0.000 1.100 209 S CA -0.509 57.535 58.200 -0.261 0.000 1.087 209 S CB 1.595 64.690 63.200 -0.176 0.000 1.019 209 S HN 0.922 nan 8.310 nan 0.000 0.480 210 V N 2.724 122.518 119.914 -0.200 0.000 2.409 210 V HA 0.753 4.871 4.120 -0.003 0.000 0.291 210 V C -0.084 175.931 176.094 -0.132 0.000 1.020 210 V CA -0.691 61.499 62.300 -0.184 0.000 0.848 210 V CB 1.303 33.005 31.823 -0.202 0.000 0.990 210 V HN 0.953 nan 8.190 nan 0.000 0.430 211 A N 3.379 126.131 122.820 -0.113 0.000 2.303 211 A HA 0.672 4.990 4.320 -0.003 0.000 0.320 211 A C -0.483 177.081 177.584 -0.033 0.000 1.192 211 A CA -0.444 51.553 52.037 -0.068 0.000 0.821 211 A CB 0.525 19.486 19.000 -0.065 0.000 1.188 211 A HN 0.985 nan 8.150 nan 0.000 0.492 212 H N 4.832 123.825 119.070 -0.129 0.000 2.541 212 H HA 0.269 4.823 4.556 -0.003 0.000 0.246 212 H C -2.303 172.985 175.328 -0.067 0.000 1.341 212 H CA -1.837 54.136 56.048 -0.127 0.000 1.469 212 H CB 1.398 31.077 29.762 -0.138 0.000 1.472 212 H HN 0.392 nan 8.280 nan 0.000 0.503 213 P HA -0.224 nan 4.420 nan 0.000 0.215 213 P C 1.524 178.677 177.300 -0.246 0.000 1.163 213 P CA 2.293 65.286 63.100 -0.179 0.000 0.894 213 P CB 0.161 31.779 31.700 -0.136 0.000 0.791 214 A N -0.287 122.278 122.820 -0.425 0.000 1.997 214 A HA -0.223 4.095 4.320 -0.003 0.000 0.221 214 A C 2.051 179.501 177.584 -0.223 0.000 1.172 214 A CA 2.526 54.357 52.037 -0.345 0.000 0.645 214 A CB -1.431 17.314 19.000 -0.426 0.000 0.813 214 A HN 0.391 nan 8.150 nan 0.000 0.454 215 S N -2.348 113.204 115.700 -0.248 0.000 2.664 215 S HA 0.370 4.838 4.470 -0.003 0.000 0.245 215 S C 0.339 174.954 174.600 0.024 0.000 1.019 215 S CA 0.654 58.865 58.200 0.020 0.000 0.996 215 S CB -0.385 62.969 63.200 0.257 0.000 0.878 215 S HN 0.707 nan 8.310 nan 0.000 0.493 216 S N 1.282 116.963 115.700 -0.031 0.000 3.447 216 S HA -0.124 4.344 4.470 -0.003 0.000 0.371 216 S C -0.016 174.589 174.600 0.008 0.000 0.951 216 S CA 1.010 59.201 58.200 -0.015 0.000 1.269 216 S CB -1.895 61.301 63.200 -0.006 0.000 0.919 216 S HN 0.803 nan 8.310 nan 0.000 0.516 217 T N 1.842 116.408 114.554 0.021 0.000 2.841 217 T HA 0.619 4.967 4.350 -0.003 0.000 0.283 217 T C -0.013 174.685 174.700 -0.004 0.000 1.000 217 T CA -0.510 61.606 62.100 0.026 0.000 0.977 217 T CB 1.992 70.902 68.868 0.070 0.000 0.979 217 T HN 0.152 nan 8.240 nan 0.000 0.446 218 T N 2.220 116.761 114.554 -0.022 0.000 3.262 218 T HA 0.381 4.729 4.350 -0.003 0.000 0.336 218 T C -1.042 173.628 174.700 -0.050 0.000 0.911 218 T CA -0.441 61.633 62.100 -0.042 0.000 1.154 218 T CB 0.922 69.768 68.868 -0.037 0.000 1.007 218 T HN 0.482 nan 8.240 nan 0.000 0.488 219 V N 2.845 122.717 119.914 -0.071 0.000 2.459 219 V HA 0.669 4.787 4.120 -0.003 0.000 0.295 219 V C -1.245 174.791 176.094 -0.097 0.000 1.029 219 V CA -0.570 61.685 62.300 -0.075 0.000 0.874 219 V CB 1.649 33.423 31.823 -0.081 0.000 0.985 219 V HN 0.654 nan 8.190 nan 0.000 0.438 220 D N 4.549 124.902 120.400 -0.079 0.000 2.198 220 D HA 0.579 5.217 4.640 -0.003 0.000 0.247 220 D C -0.792 175.464 176.300 -0.074 0.000 1.010 220 D CA -0.316 53.630 54.000 -0.091 0.000 0.880 220 D CB 1.936 42.699 40.800 -0.063 0.000 1.209 220 D HN 0.539 nan 8.370 nan 0.000 0.451 221 K N 1.013 121.359 120.400 -0.089 0.000 2.507 221 K HA 0.280 4.598 4.320 -0.003 0.000 0.252 221 K C -0.943 175.657 176.600 -0.000 0.000 0.943 221 K CA -0.653 55.610 56.287 -0.041 0.000 0.808 221 K CB 1.314 33.782 32.500 -0.054 0.000 1.142 221 K HN 0.131 nan 8.250 nan 0.000 0.426 222 K N 4.260 124.692 120.400 0.053 0.000 2.234 222 K HA 0.318 4.636 4.320 -0.003 0.000 0.282 222 K C -0.544 176.162 176.600 0.177 0.000 1.039 222 K CA -0.562 55.791 56.287 0.111 0.000 0.928 222 K CB 0.598 33.158 32.500 0.099 0.000 1.039 222 K HN 0.470 nan 8.250 nan 0.000 0.470 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.213 63.100 0.188 0.000 0.800 227 P CB 0.000 31.651 31.700 -0.082 0.000 0.726