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 1yox_1_C DATA FIRST_RESID 5 DATA SEQUENCE ELDYRILGES XQTVEIELDP GETVIAEAGA XNYXTGDIRF TARXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XTHFTNEGQG KQHVAFAAPY PGSVVAVDLD DATA SEQUENCE DVGGRLFCQK DSFLCAAYGT RVGIAFTKRL GAGFFGGEGF ILQKLEGDGL DATA SEQUENCE VFVHAGGTLI RRQLNGETLR VDTGCLVAFT DGIDYDVQLA GXXXXXXXXX DATA SEQUENCE XGLLLTTLKG SGTVWLQSLP FSRLAGRIYD ATF 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.662 176.600 0.103 0.000 1.382 5 E CA 0.000 56.446 56.400 0.077 0.000 0.976 5 E CB 0.000 29.744 29.700 0.073 0.000 0.812 6 L N 2.951 124.261 121.223 0.146 0.000 2.296 6 L HA 0.519 4.859 4.340 0.000 0.000 0.286 6 L C -0.970 176.057 176.870 0.262 0.000 1.023 6 L CA -0.724 54.235 54.840 0.199 0.000 0.812 6 L CB 1.464 43.676 42.059 0.255 0.000 1.223 6 L HN 0.200 nan 8.230 nan 0.000 0.421 7 D N 1.827 122.339 120.400 0.187 0.000 2.253 7 D HA 0.543 5.183 4.640 0.000 0.000 0.249 7 D C -1.080 175.364 176.300 0.242 0.000 1.049 7 D CA 0.339 54.428 54.000 0.147 0.000 0.929 7 D CB 1.166 41.990 40.800 0.040 0.000 1.176 7 D HN 0.373 nan 8.370 nan 0.000 0.437 8 Y N -2.402 117.957 120.300 0.100 0.000 2.677 8 Y HA 0.568 5.118 4.550 0.000 0.000 0.334 8 Y C -1.689 174.253 175.900 0.069 0.000 1.196 8 Y CA -1.550 56.590 58.100 0.065 0.000 1.059 8 Y CB 1.156 39.654 38.460 0.063 0.000 1.315 8 Y HN 0.382 nan 8.280 nan 0.000 0.455 9 R N 1.817 122.409 120.500 0.153 0.000 2.673 9 R HA 0.770 5.110 4.340 0.000 0.000 0.281 9 R C -1.980 174.443 176.300 0.205 0.000 0.991 9 R CA -0.917 55.247 56.100 0.106 0.000 0.896 9 R CB 2.423 32.737 30.300 0.023 0.000 1.201 9 R HN 0.770 nan 8.270 nan 0.000 0.457 10 I N 3.924 124.628 120.570 0.222 0.000 2.315 10 I HA 0.240 4.410 4.170 0.000 0.000 0.291 10 I C -0.187 175.981 176.117 0.085 0.000 1.006 10 I CA -0.711 60.681 61.300 0.154 0.000 1.265 10 I CB 1.148 39.262 38.000 0.190 0.000 1.387 10 I HN 0.372 nan 8.210 nan 0.000 0.475 11 L N 6.052 127.305 121.223 0.051 0.000 2.360 11 L HA 0.827 5.167 4.340 0.000 0.000 0.271 11 L C 0.641 177.531 176.870 0.033 0.000 1.057 11 L CA -0.536 54.326 54.840 0.037 0.000 0.803 11 L CB 1.335 43.413 42.059 0.031 0.000 1.207 11 L HN 0.828 nan 8.230 nan 0.000 0.445 12 G N 1.386 110.203 108.800 0.028 0.000 2.707 12 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 12 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 12 G C -0.114 174.803 174.900 0.029 0.000 1.315 12 G CA -0.538 44.578 45.100 0.026 0.000 0.832 12 G HN 0.560 nan 8.290 nan 0.000 0.573 13 E N -0.058 120.158 120.200 0.026 0.000 2.068 13 E HA 0.275 4.625 4.350 0.000 0.000 0.201 13 E C 1.933 178.550 176.600 0.028 0.000 0.947 13 E CA 1.082 57.498 56.400 0.026 0.000 0.909 13 E CB -0.597 29.116 29.700 0.022 0.000 1.015 13 E HN 0.630 nan 8.360 nan 0.000 0.484 17 T N -0.468 114.087 114.554 0.001 0.000 2.900 17 T HA 0.634 4.984 4.350 0.000 0.000 0.295 17 T C -1.768 172.894 174.700 -0.063 0.000 1.044 17 T CA -0.558 61.514 62.100 -0.046 0.000 0.995 17 T CB 1.851 70.679 68.868 -0.066 0.000 1.072 17 T HN 0.330 nan 8.240 nan 0.000 0.473 18 V N 4.184 124.020 119.914 -0.130 0.000 2.347 18 V HA 0.542 4.662 4.120 0.000 0.000 0.280 18 V C -0.115 175.843 176.094 -0.227 0.000 1.021 18 V CA -0.569 61.621 62.300 -0.184 0.000 0.847 18 V CB 1.091 32.674 31.823 -0.400 0.000 0.990 18 V HN 0.970 nan 8.190 nan 0.000 0.444 19 E N 7.093 127.213 120.200 -0.134 0.000 2.081 19 E HA 0.320 4.670 4.350 0.000 0.000 0.281 19 E C -0.871 175.708 176.600 -0.034 0.000 0.986 19 E CA -0.697 55.620 56.400 -0.139 0.000 0.796 19 E CB 0.950 30.636 29.700 -0.023 0.000 1.085 19 E HN 0.587 nan 8.360 nan 0.000 0.398 20 I N 4.033 124.549 120.570 -0.089 0.000 2.342 20 I HA 0.146 4.316 4.170 0.000 0.000 0.291 20 I C 0.401 176.542 176.117 0.040 0.000 1.010 20 I CA -0.166 61.132 61.300 -0.004 0.000 1.308 20 I CB 1.120 39.114 38.000 -0.009 0.000 1.400 20 I HN 0.638 nan 8.210 nan 0.000 0.488 21 E N 6.218 126.455 120.200 0.061 0.000 2.115 21 E HA 0.324 4.674 4.350 0.000 0.000 0.282 21 E C -1.426 175.120 176.600 -0.090 0.000 0.987 21 E CA -0.735 55.605 56.400 -0.101 0.000 0.797 21 E CB 0.937 30.625 29.700 -0.019 0.000 1.086 21 E HN 0.283 nan 8.360 nan 0.000 0.397 22 L N 5.307 126.439 121.223 -0.153 0.000 2.272 22 L HA 0.284 4.624 4.340 0.000 0.000 0.289 22 L C -0.173 176.654 176.870 -0.073 0.000 1.032 22 L CA -0.387 54.418 54.840 -0.058 0.000 0.810 22 L CB 1.189 43.239 42.059 -0.016 0.000 1.205 22 L HN 0.595 nan 8.230 nan 0.000 0.422 23 D N 5.011 125.394 120.400 -0.028 0.000 2.360 23 D HA 0.190 4.830 4.640 0.000 0.000 0.242 23 D C -2.225 174.071 176.300 -0.006 0.000 1.184 23 D CA -1.251 52.738 54.000 -0.018 0.000 0.930 23 D CB 0.414 41.214 40.800 0.000 0.000 1.161 23 D HN 0.241 nan 8.370 nan 0.000 0.447 24 P HA 0.064 nan 4.420 nan 0.000 0.264 24 P C 0.871 178.175 177.300 0.005 0.000 1.183 24 P CA 0.807 63.907 63.100 -0.001 0.000 0.763 24 P CB 0.464 32.164 31.700 -0.000 0.000 0.807 25 G N 1.643 110.444 108.800 0.003 0.000 2.234 25 G HA2 -0.251 3.710 3.960 0.000 0.000 0.260 25 G HA3 -0.251 3.710 3.960 0.000 0.000 0.260 25 G C 0.141 175.047 174.900 0.009 0.000 0.987 25 G CA -0.164 44.937 45.100 0.002 0.000 0.625 25 G HN 0.553 nan 8.290 nan 0.000 0.532 26 E N 0.446 120.659 120.200 0.023 0.000 2.349 26 E HA 0.576 4.926 4.350 0.000 0.000 0.262 26 E C -0.298 176.331 176.600 0.049 0.000 1.088 26 E CA 0.240 56.668 56.400 0.046 0.000 0.899 26 E CB 0.963 30.695 29.700 0.053 0.000 1.044 26 E HN 0.163 nan 8.360 nan 0.000 0.420 27 T N 0.758 115.359 114.554 0.079 0.000 2.933 27 T HA 0.362 4.712 4.350 0.000 0.000 0.305 27 T C -1.300 173.487 174.700 0.145 0.000 1.092 27 T CA -0.574 61.572 62.100 0.076 0.000 1.008 27 T CB 1.838 70.643 68.868 -0.104 0.000 1.102 27 T HN 0.205 nan 8.240 nan 0.000 0.469 28 V N 4.346 124.359 119.914 0.164 0.000 2.680 28 V HA 0.786 4.906 4.120 0.000 0.000 0.309 28 V C -0.964 175.200 176.094 0.118 0.000 1.052 28 V CA -1.171 61.212 62.300 0.139 0.000 0.908 28 V CB 1.399 33.303 31.823 0.134 0.000 1.001 28 V HN 0.852 nan 8.190 nan 0.000 0.431 29 I N 4.266 124.840 120.570 0.007 0.000 2.441 29 I HA 1.006 5.176 4.170 0.000 0.000 0.295 29 I C -0.372 175.733 176.117 -0.019 0.000 0.994 29 I CA -0.384 60.901 61.300 -0.025 0.000 1.144 29 I CB 1.687 39.584 38.000 -0.171 0.000 1.314 29 I HN 0.795 nan 8.210 nan 0.000 0.445 30 A N 4.156 127.005 122.820 0.048 0.000 2.612 30 A HA 0.483 4.803 4.320 0.000 0.000 0.293 30 A C -1.106 176.560 177.584 0.138 0.000 1.075 30 A CA -0.647 51.333 52.037 -0.095 0.000 0.680 30 A CB 1.579 20.100 19.000 -0.798 0.000 1.279 30 A HN 0.783 nan 8.150 nan 0.000 0.411 31 E N 1.027 121.303 120.200 0.127 0.000 2.344 31 E HA 0.385 4.735 4.350 0.000 0.000 0.270 31 E C 1.116 177.802 176.600 0.143 0.000 1.021 31 E CA 0.458 56.934 56.400 0.127 0.000 0.887 31 E CB 1.520 31.282 29.700 0.104 0.000 0.997 31 E HN 0.795 nan 8.360 nan 0.000 0.429 32 A N 4.039 126.961 122.820 0.170 0.000 2.121 32 A HA -0.042 4.278 4.320 0.000 0.000 0.218 32 A C 1.817 179.478 177.584 0.129 0.000 1.154 32 A CA 1.315 53.489 52.037 0.229 0.000 0.679 32 A CB -0.330 18.744 19.000 0.123 0.000 0.795 32 A HN 0.688 nan 8.150 nan 0.000 0.458 33 G N -0.611 108.228 108.800 0.065 0.000 2.598 33 G HA2 0.298 4.258 3.960 0.000 0.000 0.215 33 G HA3 0.298 4.258 3.960 0.000 0.000 0.215 33 G C 0.799 175.701 174.900 0.003 0.000 1.131 33 G CA 0.790 45.903 45.100 0.022 0.000 0.785 33 G HN 0.777 nan 8.290 nan 0.000 0.539 40 G N -0.087 108.763 108.800 0.083 0.000 2.408 40 G HA2 0.035 3.995 3.960 0.000 0.000 0.217 40 G HA3 0.035 3.995 3.960 0.000 0.000 0.217 40 G C 0.545 175.479 174.900 0.057 0.000 1.150 40 G CA 0.925 46.064 45.100 0.065 0.000 0.776 40 G HN 0.822 nan 8.290 nan 0.000 0.542 41 D N 0.140 120.571 120.400 0.052 0.000 2.388 41 D HA 0.169 4.809 4.640 0.000 0.000 0.221 41 D C 0.209 176.535 176.300 0.044 0.000 1.133 41 D CA -0.350 53.670 54.000 0.033 0.000 0.831 41 D CB 0.538 41.350 40.800 0.020 0.000 0.962 41 D HN 0.195 nan 8.370 nan 0.000 0.502 42 I N 2.007 122.627 120.570 0.085 0.000 2.517 42 I HA -0.006 4.164 4.170 0.000 0.000 0.285 42 I C 0.686 176.874 176.117 0.117 0.000 1.106 42 I CA 0.201 61.582 61.300 0.135 0.000 1.402 42 I CB 0.389 38.517 38.000 0.213 0.000 1.399 42 I HN -0.379 nan 8.210 nan 0.000 0.535 43 R N 6.534 127.060 120.500 0.044 0.000 2.664 43 R HA 0.604 4.944 4.340 0.000 0.000 0.286 43 R C -1.003 175.237 176.300 -0.100 0.000 0.967 43 R CA -0.802 55.211 56.100 -0.145 0.000 0.933 43 R CB 1.709 31.893 30.300 -0.193 0.000 1.146 43 R HN 0.477 nan 8.270 nan 0.000 0.468 44 F N -1.721 118.146 119.950 -0.139 0.000 2.540 44 F HA 0.681 5.208 4.527 0.000 0.000 0.317 44 F C -0.516 175.124 175.800 -0.267 0.000 1.104 44 F CA -0.874 56.897 58.000 -0.382 0.000 0.913 44 F CB 1.964 40.585 39.000 -0.632 0.000 1.170 44 F HN 0.143 nan 8.300 nan 0.000 0.450 45 T N 2.109 116.614 114.554 -0.081 0.000 2.921 45 T HA 0.669 5.019 4.350 0.000 0.000 0.297 45 T C -0.426 174.242 174.700 -0.054 0.000 1.013 45 T CA -0.633 61.426 62.100 -0.069 0.000 0.990 45 T CB 1.645 70.433 68.868 -0.132 0.000 1.023 45 T HN 0.975 nan 8.240 nan 0.000 0.447 46 A N 4.979 127.786 122.820 -0.020 0.000 2.505 46 A HA 0.441 4.761 4.320 0.000 0.000 0.271 46 A C 0.862 178.407 177.584 -0.065 0.000 1.112 46 A CA 0.143 52.171 52.037 -0.016 0.000 0.781 46 A CB -0.617 18.383 19.000 0.000 0.000 1.059 46 A HN 0.941 nan 8.150 nan 0.000 0.508 77 H N 1.319 120.330 119.070 -0.099 0.000 2.517 77 H HA 0.653 5.209 4.556 0.000 0.000 0.317 77 H C -0.871 174.353 175.328 -0.173 0.000 1.080 77 H CA -1.000 55.029 56.048 -0.032 0.000 1.301 77 H CB 0.491 30.213 29.762 -0.066 0.000 1.425 77 H HN 0.523 nan 8.280 nan 0.000 0.471 78 F N 1.908 121.969 119.950 0.185 0.000 2.388 78 F HA 0.352 4.879 4.527 0.000 0.000 0.358 78 F C 0.406 176.266 175.800 0.100 0.000 1.122 78 F CA -0.509 57.605 58.000 0.189 0.000 1.056 78 F CB 1.294 40.443 39.000 0.249 0.000 1.155 78 F HN 0.320 nan 8.300 nan 0.000 0.461 79 T N 2.411 117.068 114.554 0.171 0.000 2.856 79 T HA 0.202 4.552 4.350 0.000 0.000 0.283 79 T C -0.341 174.402 174.700 0.071 0.000 1.008 79 T CA -0.953 61.194 62.100 0.078 0.000 0.997 79 T CB 1.271 70.133 68.868 -0.009 0.000 0.992 79 T HN 0.545 nan 8.240 nan 0.000 0.454 80 N N 2.095 120.824 118.700 0.048 0.000 2.399 80 N HA 0.024 4.764 4.740 0.000 0.000 0.259 80 N C 0.654 176.167 175.510 0.006 0.000 1.160 80 N CA -0.233 52.833 53.050 0.027 0.000 0.946 80 N CB 0.390 38.883 38.487 0.010 0.000 1.156 80 N HN 0.494 nan 8.380 nan 0.000 0.489 81 E N 2.386 122.586 120.200 0.001 0.000 2.465 81 E HA 0.083 4.433 4.350 0.000 0.000 0.195 81 E C 0.830 177.424 176.600 -0.009 0.000 1.028 81 E CA -0.228 56.164 56.400 -0.013 0.000 0.899 81 E CB 0.907 30.589 29.700 -0.029 0.000 1.032 81 E HN 0.688 nan 8.360 nan 0.000 0.468 82 G N 0.764 109.564 108.800 -0.001 0.000 2.782 82 G HA2 0.136 4.096 3.960 0.000 0.000 0.201 82 G HA3 0.136 4.096 3.960 0.000 0.000 0.201 82 G C 0.667 175.566 174.900 -0.001 0.000 1.374 82 G CA -0.080 45.020 45.100 0.001 0.000 1.039 82 G HN -0.073 nan 8.290 nan 0.000 0.576 83 Q N -1.050 118.751 119.800 0.002 0.000 2.245 83 Q HA 0.245 4.585 4.340 0.000 0.000 0.250 83 Q C 0.842 176.843 176.000 0.002 0.000 0.830 83 Q CA 0.420 56.224 55.803 0.002 0.000 0.950 83 Q CB 1.560 30.300 28.738 0.002 0.000 1.124 83 Q HN 0.538 nan 8.270 nan 0.000 0.502 84 G N 0.510 109.312 108.800 0.003 0.000 3.042 84 G HA2 0.472 4.432 3.960 0.000 0.000 0.278 84 G HA3 0.472 4.432 3.960 0.000 0.000 0.278 84 G C -0.952 173.941 174.900 -0.012 0.000 1.371 84 G CA -0.771 44.330 45.100 0.002 0.000 1.009 84 G HN -0.126 nan 8.290 nan 0.000 0.523 85 K N 0.749 121.137 120.400 -0.020 0.000 2.484 85 K HA 0.168 4.488 4.320 0.000 0.000 0.280 85 K C -0.145 176.387 176.600 -0.113 0.000 1.013 85 K CA 0.523 56.761 56.287 -0.081 0.000 1.029 85 K CB 0.387 32.849 32.500 -0.064 0.000 0.902 85 K HN 0.301 nan 8.250 nan 0.000 0.481 86 Q N 1.694 121.364 119.800 -0.215 0.000 2.496 86 Q HA 0.424 4.764 4.340 0.000 0.000 0.286 86 Q C -0.572 175.182 176.000 -0.410 0.000 1.103 86 Q CA -0.679 55.025 55.803 -0.164 0.000 0.813 86 Q CB 2.194 30.917 28.738 -0.025 0.000 1.444 86 Q HN 0.615 nan 8.270 nan 0.000 0.443 87 H N -0.679 118.411 119.070 0.033 0.000 2.851 87 H HA 0.659 5.215 4.556 0.000 0.000 0.372 87 H C -0.991 174.295 175.328 -0.071 0.000 1.158 87 H CA -0.622 55.428 56.048 0.003 0.000 1.159 87 H CB 2.181 31.976 29.762 0.055 0.000 1.757 87 H HN 0.221 nan 8.280 nan 0.000 0.546 88 V N 0.943 120.774 119.914 -0.138 0.000 2.733 88 V HA 0.587 4.708 4.120 0.000 0.000 0.306 88 V C -0.180 175.366 176.094 -0.912 0.000 1.084 88 V CA -0.934 61.045 62.300 -0.535 0.000 0.905 88 V CB 1.602 33.049 31.823 -0.626 0.000 1.010 88 V HN 0.944 nan 8.190 nan 0.000 0.424 89 A N 3.992 126.012 122.820 -1.333 0.000 2.325 89 A HA 0.999 5.319 4.320 0.000 0.000 0.333 89 A C -1.228 175.552 177.584 -1.340 0.000 1.155 89 A CA -0.391 50.907 52.037 -1.231 0.000 0.814 89 A CB 0.970 19.192 19.000 -1.297 0.000 1.206 89 A HN 0.682 nan 8.150 nan 0.000 0.482 90 F N 0.171 119.840 119.950 -0.468 0.000 2.565 90 F HA 0.722 5.249 4.527 0.000 0.000 0.313 90 F C 0.369 175.978 175.800 -0.319 0.000 1.091 90 F CA -0.290 57.470 58.000 -0.400 0.000 0.915 90 F CB 2.648 41.392 39.000 -0.427 0.000 1.208 90 F HN 0.800 nan 8.300 nan 0.000 0.453 91 A N 1.283 124.043 122.820 -0.101 0.000 2.549 91 A HA 0.867 5.187 4.320 0.000 0.000 0.297 91 A C -1.100 176.318 177.584 -0.275 0.000 1.061 91 A CA -0.655 51.279 52.037 -0.170 0.000 0.690 91 A CB 1.077 19.991 19.000 -0.144 0.000 1.287 91 A HN 1.082 nan 8.150 nan 0.000 0.402 92 A N 1.794 124.305 122.820 -0.515 0.000 2.366 92 A HA 0.650 4.970 4.320 0.000 0.000 0.249 92 A C -1.736 175.490 177.584 -0.597 0.000 1.084 92 A CA -0.990 50.583 52.037 -0.774 0.000 0.794 92 A CB -0.321 17.672 19.000 -1.678 0.000 1.034 92 A HN 0.577 nan 8.150 nan 0.000 0.491 93 P HA 0.214 nan 4.420 nan 0.000 0.249 93 P C -1.205 176.096 177.300 0.002 0.000 1.544 93 P CA 0.471 63.460 63.100 -0.185 0.000 0.932 93 P CB -0.689 30.942 31.700 -0.115 0.000 1.524 94 Y N -3.445 116.798 120.300 -0.095 0.000 2.609 94 Y HA 0.739 5.289 4.550 0.000 0.000 0.336 94 Y C -3.130 172.859 175.900 0.148 0.000 1.129 94 Y CA -3.609 54.540 58.100 0.082 0.000 1.040 94 Y CB -0.154 38.439 38.460 0.222 0.000 1.310 94 Y HN -0.334 nan 8.280 nan 0.000 0.460 95 P HA 0.531 nan 4.420 nan 0.000 0.271 95 P C 0.068 177.518 177.300 0.250 0.000 1.216 95 P CA 0.582 63.806 63.100 0.207 0.000 0.771 95 P CB 1.245 33.043 31.700 0.163 0.000 0.864 96 G N 0.835 109.732 108.800 0.163 0.000 2.343 96 G HA2 0.394 4.354 3.960 0.000 0.000 0.289 96 G HA3 0.394 4.354 3.960 0.000 0.000 0.289 96 G C -1.238 173.577 174.900 -0.141 0.000 1.295 96 G CA -0.412 44.664 45.100 -0.041 0.000 0.869 96 G HN 0.590 nan 8.290 nan 0.000 0.522 97 S N -1.580 113.957 115.700 -0.273 0.000 2.681 97 S HA 0.844 5.314 4.470 0.000 0.000 0.299 97 S C -0.408 174.096 174.600 -0.160 0.000 1.113 97 S CA -0.775 57.343 58.200 -0.135 0.000 1.013 97 S CB 1.992 65.167 63.200 -0.042 0.000 1.076 97 S HN 1.238 nan 8.310 nan 0.000 0.534 98 V N 1.320 121.226 119.914 -0.014 0.000 2.547 98 V HA 0.703 4.823 4.120 0.000 0.000 0.299 98 V C -0.308 175.810 176.094 0.041 0.000 1.040 98 V CA -0.671 61.647 62.300 0.029 0.000 0.913 98 V CB 1.401 33.262 31.823 0.062 0.000 0.992 98 V HN 0.940 nan 8.190 nan 0.000 0.449 99 V N 1.281 121.206 119.914 0.020 0.000 2.709 99 V HA 0.952 5.072 4.120 0.000 0.000 0.308 99 V C -0.002 176.030 176.094 -0.103 0.000 1.062 99 V CA -1.013 61.292 62.300 0.008 0.000 0.901 99 V CB 1.454 33.301 31.823 0.041 0.000 1.003 99 V HN 1.030 nan 8.190 nan 0.000 0.425 100 A N 3.660 126.396 122.820 -0.141 0.000 2.328 100 A HA 0.794 5.114 4.320 0.000 0.000 0.284 100 A C -0.306 177.043 177.584 -0.391 0.000 1.160 100 A CA -0.476 51.256 52.037 -0.510 0.000 0.818 100 A CB 0.929 19.604 19.000 -0.542 0.000 1.087 100 A HN 1.349 nan 8.150 nan 0.000 0.504 101 V N 3.603 123.205 119.914 -0.520 0.000 2.443 101 V HA 0.209 4.329 4.120 0.000 0.000 0.293 101 V C -0.506 175.399 176.094 -0.314 0.000 1.021 101 V CA -0.795 61.293 62.300 -0.353 0.000 0.848 101 V CB 1.668 33.208 31.823 -0.471 0.000 0.998 101 V HN 0.965 nan 8.190 nan 0.000 0.424 102 D N 3.739 124.033 120.400 -0.176 0.000 2.343 102 D HA 0.135 4.775 4.640 0.000 0.000 0.255 102 D C 0.812 177.049 176.300 -0.104 0.000 1.187 102 D CA -0.292 53.630 54.000 -0.131 0.000 0.875 102 D CB 1.743 42.510 40.800 -0.055 0.000 1.136 102 D HN 0.241 nan 8.370 nan 0.000 0.469 103 L N 4.120 125.271 121.223 -0.120 0.000 2.083 103 L HA -0.156 4.185 4.340 0.000 0.000 0.209 103 L C 1.828 178.665 176.870 -0.055 0.000 1.083 103 L CA 1.381 56.161 54.840 -0.100 0.000 0.752 103 L CB -0.771 41.219 42.059 -0.115 0.000 0.899 103 L HN 0.463 nan 8.230 nan 0.000 0.433 104 D N -0.105 120.269 120.400 -0.042 0.000 2.133 104 D HA -0.207 4.433 4.640 0.000 0.000 0.195 104 D C 1.581 177.880 176.300 -0.002 0.000 0.997 104 D CA 1.294 55.282 54.000 -0.019 0.000 0.840 104 D CB -0.156 40.636 40.800 -0.012 0.000 0.947 104 D HN 0.335 nan 8.370 nan 0.000 0.452 105 D N -0.324 120.079 120.400 0.004 0.000 2.392 105 D HA -0.071 4.569 4.640 0.000 0.000 0.228 105 D C 1.170 177.500 176.300 0.049 0.000 1.003 105 D CA 0.427 54.444 54.000 0.030 0.000 0.917 105 D CB 0.479 41.304 40.800 0.043 0.000 0.890 105 D HN 0.238 nan 8.370 nan 0.000 0.532 106 V N -5.100 114.836 119.914 0.035 0.000 3.047 106 V HA 0.561 4.681 4.120 0.000 0.000 0.374 106 V C 0.977 177.090 176.094 0.032 0.000 1.399 106 V CA 0.020 62.354 62.300 0.058 0.000 1.251 106 V CB 0.454 32.329 31.823 0.087 0.000 1.228 106 V HN 0.064 nan 8.190 nan 0.000 0.589 107 G N 0.027 108.837 108.800 0.018 0.000 2.179 107 G HA2 0.070 4.030 3.960 0.000 0.000 0.260 107 G HA3 0.070 4.030 3.960 0.000 0.000 0.260 107 G C 1.486 176.377 174.900 -0.015 0.000 0.977 107 G CA 0.516 45.623 45.100 0.012 0.000 0.641 107 G HN 2.365 nan 8.290 nan 0.000 0.533 108 G N -1.166 107.612 108.800 -0.038 0.000 2.149 108 G HA2 -0.033 3.927 3.960 0.000 0.000 0.235 108 G HA3 -0.033 3.927 3.960 0.000 0.000 0.235 108 G C -0.002 174.835 174.900 -0.105 0.000 1.018 108 G CA 1.088 46.147 45.100 -0.067 0.000 0.728 108 G HN 1.590 nan 8.290 nan 0.000 0.508 109 R N -1.071 119.355 120.500 -0.124 0.000 2.522 109 R HA 0.677 5.017 4.340 0.000 0.000 0.273 109 R C -1.713 174.422 176.300 -0.276 0.000 1.133 109 R CA -0.842 55.120 56.100 -0.230 0.000 0.969 109 R CB 1.112 31.272 30.300 -0.232 0.000 1.235 109 R HN 0.433 nan 8.270 nan 0.000 0.433 110 L N 4.247 125.227 121.223 -0.406 0.000 2.401 110 L HA 0.636 4.976 4.340 0.000 0.000 0.266 110 L C -1.686 174.797 176.870 -0.644 0.000 0.991 110 L CA -0.350 54.253 54.840 -0.395 0.000 0.818 110 L CB 1.742 43.626 42.059 -0.292 0.000 1.321 110 L HN 0.556 nan 8.230 nan 0.000 0.413 111 F N 3.411 123.080 119.950 -0.469 0.000 2.404 111 F HA 0.608 5.135 4.527 0.000 0.000 0.339 111 F C 0.144 175.624 175.800 -0.534 0.000 1.105 111 F CA -0.200 57.410 58.000 -0.650 0.000 1.087 111 F CB 1.582 39.772 39.000 -1.350 0.000 1.143 111 F HN 0.456 nan 8.300 nan 0.000 0.491 112 C N 4.363 123.555 119.300 -0.181 0.000 2.551 112 C HA 0.305 4.765 4.460 0.000 0.000 0.332 112 C C -0.346 174.617 174.990 -0.044 0.000 1.139 112 C CA -0.696 58.264 59.018 -0.096 0.000 1.328 112 C CB 0.932 28.630 27.740 -0.070 0.000 1.903 112 C HN 0.888 nan 8.230 nan 0.000 0.459 113 Q N 3.979 123.790 119.800 0.018 0.000 2.286 113 Q HA 0.011 4.351 4.340 0.000 0.000 0.290 113 Q C 1.284 177.306 176.000 0.037 0.000 1.049 113 Q CA 0.532 56.326 55.803 -0.015 0.000 0.923 113 Q CB 0.767 29.575 28.738 0.117 0.000 1.183 113 Q HN 0.875 nan 8.270 nan 0.000 0.383 114 K N 3.597 123.991 120.400 -0.010 0.000 2.103 114 K HA -0.219 4.101 4.320 0.000 0.000 0.207 114 K C 0.662 177.348 176.600 0.143 0.000 1.048 114 K CA 1.848 58.163 56.287 0.047 0.000 0.930 114 K CB 0.198 32.700 32.500 0.002 0.000 0.716 114 K HN 0.667 nan 8.250 nan 0.000 0.444 115 D N 0.074 120.586 120.400 0.186 0.000 2.218 115 D HA -0.074 4.566 4.640 0.000 0.000 0.204 115 D C 1.682 178.148 176.300 0.278 0.000 0.976 115 D CA 0.839 54.981 54.000 0.237 0.000 0.853 115 D CB 0.120 41.105 40.800 0.309 0.000 0.939 115 D HN 0.146 nan 8.370 nan 0.000 0.481 116 S N -0.204 115.651 115.700 0.259 0.000 2.470 116 S HA -0.010 4.461 4.470 0.000 0.000 0.225 116 S C 0.574 175.255 174.600 0.135 0.000 1.006 116 S CA -0.451 57.890 58.200 0.235 0.000 0.934 116 S CB 0.030 63.358 63.200 0.212 0.000 0.778 116 S HN 0.219 nan 8.310 nan 0.000 0.517 117 F N 2.392 122.339 119.950 -0.006 0.000 2.602 117 F HA 0.137 4.664 4.527 0.000 0.000 0.385 117 F C 0.679 176.434 175.800 -0.076 0.000 1.063 117 F CA -0.276 57.687 58.000 -0.060 0.000 1.233 117 F CB 0.461 39.412 39.000 -0.081 0.000 1.067 117 F HN -0.011 nan 8.300 nan 0.000 0.564 118 L N 7.142 127.827 121.223 -0.896 0.000 2.488 118 L HA 0.332 4.672 4.340 0.000 0.000 0.186 118 L C 0.120 176.318 176.870 -1.120 0.000 1.124 118 L CA 1.273 55.662 54.840 -0.750 0.000 0.838 118 L CB 0.260 42.086 42.059 -0.388 0.000 1.107 118 L HN 0.838 nan 8.230 nan 0.000 0.494 119 C N -1.851 116.768 119.300 -1.134 0.000 3.306 119 C HA 0.914 5.374 4.460 0.000 0.000 0.335 119 C C -0.593 174.205 174.990 -0.321 0.000 1.382 119 C CA -0.568 57.918 59.018 -0.886 0.000 1.254 119 C CB 0.767 27.947 27.740 -0.934 0.000 1.555 119 C HN 0.734 nan 8.230 nan 0.000 0.463 120 A N 0.322 123.132 122.820 -0.017 0.000 2.606 120 A HA 0.956 5.276 4.320 0.000 0.000 0.293 120 A C -0.234 177.414 177.584 0.107 0.000 1.082 120 A CA 0.132 52.248 52.037 0.132 0.000 0.685 120 A CB 0.814 19.944 19.000 0.216 0.000 1.284 120 A HN 2.734 nan 8.150 nan 0.000 0.408 121 A N 0.451 123.336 122.820 0.109 0.000 2.540 121 A HA 0.428 4.748 4.320 0.000 0.000 0.239 121 A C 0.027 177.661 177.584 0.084 0.000 1.061 121 A CA 0.114 52.216 52.037 0.107 0.000 0.758 121 A CB -0.407 18.641 19.000 0.080 0.000 0.991 121 A HN 1.530 nan 8.150 nan 0.000 0.502 122 Y N 1.660 121.953 120.300 -0.012 0.000 2.811 122 Y HA 0.249 4.799 4.550 0.000 0.000 0.334 122 Y C 1.507 177.402 175.900 -0.009 0.000 1.247 122 Y CA 1.516 59.595 58.100 -0.034 0.000 1.526 122 Y CB 0.254 38.713 38.460 -0.002 0.000 1.284 122 Y HN 1.536 nan 8.280 nan 0.000 0.586 123 G N 2.636 110.994 108.800 -0.737 0.000 2.234 123 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 123 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 123 G C 0.301 175.041 174.900 -0.266 0.000 0.997 123 G CA 0.052 44.858 45.100 -0.489 0.000 0.623 123 G HN 0.834 nan 8.290 nan 0.000 0.514 124 T N 2.253 116.691 114.554 -0.192 0.000 2.888 124 T HA 0.436 4.786 4.350 0.000 0.000 0.301 124 T C 0.650 175.256 174.700 -0.158 0.000 1.001 124 T CA 0.199 62.216 62.100 -0.139 0.000 1.147 124 T CB 0.718 69.538 68.868 -0.079 0.000 0.931 124 T HN 0.403 nan 8.240 nan 0.000 0.541 125 R N 2.240 122.648 120.500 -0.153 0.000 2.207 125 R HA 0.452 4.792 4.340 0.000 0.000 0.334 125 R C -0.909 175.287 176.300 -0.174 0.000 1.013 125 R CA -0.528 55.483 56.100 -0.147 0.000 0.858 125 R CB 0.908 31.130 30.300 -0.130 0.000 1.094 125 R HN 0.353 nan 8.270 nan 0.000 0.457 126 V N 3.219 123.023 119.914 -0.184 0.000 2.328 126 V HA 0.549 4.669 4.120 0.000 0.000 0.278 126 V C 0.527 176.505 176.094 -0.194 0.000 1.021 126 V CA -0.482 61.669 62.300 -0.249 0.000 0.838 126 V CB 1.391 33.000 31.823 -0.358 0.000 0.999 126 V HN 0.971 nan 8.190 nan 0.000 0.447 127 G N 4.036 112.727 108.800 -0.181 0.000 2.816 127 G HA2 0.776 4.736 3.960 0.000 0.000 0.288 127 G HA3 0.776 4.736 3.960 0.000 0.000 0.288 127 G C -1.088 173.749 174.900 -0.105 0.000 1.334 127 G CA -0.877 44.150 45.100 -0.122 0.000 0.978 127 G HN 0.531 nan 8.290 nan 0.000 0.493 128 I N 1.151 121.690 120.570 -0.051 0.000 2.331 128 I HA 0.365 4.535 4.170 0.000 0.000 0.292 128 I C 1.143 177.303 176.117 0.071 0.000 0.998 128 I CA -0.498 60.797 61.300 -0.009 0.000 1.267 128 I CB 2.021 40.013 38.000 -0.013 0.000 1.386 128 I HN 0.565 nan 8.210 nan 0.000 0.476 129 A N 6.548 129.459 122.820 0.151 0.000 2.220 129 A HA 0.301 4.621 4.320 0.000 0.000 0.211 129 A C 0.132 177.966 177.584 0.417 0.000 1.176 129 A CA 0.369 52.587 52.037 0.302 0.000 0.834 129 A CB 0.286 19.571 19.000 0.475 0.000 0.868 129 A HN 0.590 nan 8.150 nan 0.000 0.488 130 F N -0.372 119.648 119.950 0.117 0.000 2.655 130 F HA 0.372 4.899 4.527 0.000 0.000 0.324 130 F C -1.271 174.565 175.800 0.061 0.000 1.081 130 F CA -0.251 57.832 58.000 0.139 0.000 1.088 130 F CB 0.669 39.821 39.000 0.253 0.000 1.327 130 F HN -0.019 nan 8.300 nan 0.000 0.522 131 T N 3.083 117.347 114.554 -0.484 0.000 2.921 131 T HA 0.669 5.019 4.350 0.000 0.000 0.297 131 T C -1.222 173.146 174.700 -0.552 0.000 1.013 131 T CA -0.912 60.949 62.100 -0.398 0.000 0.990 131 T CB 2.352 71.111 68.868 -0.182 0.000 1.023 131 T HN 0.687 nan 8.240 nan 0.000 0.447 132 K N 1.820 122.003 120.400 -0.362 0.000 2.616 132 K HA 0.323 4.643 4.320 0.000 0.000 0.255 132 K C 0.317 176.903 176.600 -0.023 0.000 0.995 132 K CA -0.728 55.415 56.287 -0.240 0.000 0.860 132 K CB 1.919 34.221 32.500 -0.330 0.000 1.264 132 K HN 0.514 nan 8.250 nan 0.000 0.451 133 R N 1.372 121.869 120.500 -0.005 0.000 2.177 133 R HA -0.003 4.337 4.340 0.000 0.000 0.221 133 R C -0.070 176.297 176.300 0.112 0.000 1.110 133 R CA 0.646 56.778 56.100 0.053 0.000 0.875 133 R CB -0.423 29.891 30.300 0.024 0.000 0.810 133 R HN 0.466 nan 8.270 nan 0.000 0.437 134 L N -1.033 120.242 121.223 0.087 0.000 2.108 134 L HA -0.058 4.282 4.340 0.000 0.000 0.685 134 L C 0.298 177.239 176.870 0.118 0.000 1.058 134 L CA 1.264 56.170 54.840 0.110 0.000 1.399 134 L CB -1.557 40.590 42.059 0.146 0.000 2.171 134 L HN 0.860 nan 8.230 nan 0.000 0.994 135 G N 2.129 110.975 108.800 0.075 0.000 2.601 135 G HA2 0.159 4.119 3.960 0.000 0.000 0.252 135 G HA3 0.159 4.119 3.960 0.000 0.000 0.252 135 G C 0.551 175.480 174.900 0.049 0.000 1.294 135 G CA 0.393 45.531 45.100 0.063 0.000 0.912 135 G HN 2.101 nan 8.290 nan 0.000 0.574 136 A N -0.250 122.594 122.820 0.041 0.000 2.508 136 A HA 0.742 5.062 4.320 0.000 0.000 0.257 136 A C 1.434 179.023 177.584 0.009 0.000 1.226 136 A CA 1.247 53.297 52.037 0.022 0.000 0.947 136 A CB -0.192 18.824 19.000 0.028 0.000 1.079 136 A HN 2.125 nan 8.150 nan 0.000 0.531 137 G N -1.295 107.521 108.800 0.026 0.000 2.666 137 G HA2 0.317 4.277 3.960 0.000 0.000 0.207 137 G HA3 0.317 4.277 3.960 0.000 0.000 0.207 137 G C 0.773 175.648 174.900 -0.042 0.000 1.481 137 G CA 0.064 45.171 45.100 0.012 0.000 1.071 137 G HN 0.220 nan 8.290 nan 0.000 0.572 138 F N -0.340 119.480 119.950 -0.217 0.000 2.126 138 F HA -0.025 4.502 4.527 0.000 0.000 0.299 138 F C 2.150 177.771 175.800 -0.299 0.000 1.096 138 F CA 1.586 59.367 58.000 -0.364 0.000 1.255 138 F CB -0.156 38.502 39.000 -0.569 0.000 0.997 138 F HN 0.207 nan 8.300 nan 0.000 0.479 139 F N -0.095 119.922 119.950 0.111 0.000 2.802 139 F HA 0.106 4.633 4.527 0.000 0.000 0.300 139 F C 2.384 178.167 175.800 -0.029 0.000 1.168 139 F CA 0.344 58.380 58.000 0.061 0.000 1.433 139 F CB -0.655 38.475 39.000 0.217 0.000 1.115 139 F HN 0.057 nan 8.300 nan 0.000 0.582 140 G N 0.181 109.014 108.800 0.056 0.000 2.534 140 G HA2 -0.036 3.924 3.960 0.000 0.000 0.217 140 G HA3 -0.036 3.924 3.960 0.000 0.000 0.217 140 G C 1.618 176.473 174.900 -0.076 0.000 1.128 140 G CA 0.712 45.810 45.100 -0.003 0.000 0.784 140 G HN 0.459 nan 8.290 nan 0.000 0.542 141 G N 0.938 109.623 108.800 -0.190 0.000 2.751 141 G HA2 0.033 3.993 3.960 0.000 0.000 0.187 141 G HA3 0.033 3.993 3.960 0.000 0.000 0.187 141 G C 1.265 176.080 174.900 -0.142 0.000 1.733 141 G CA 0.743 45.707 45.100 -0.227 0.000 0.898 141 G HN 0.414 nan 8.290 nan 0.000 0.408 142 E N -0.089 120.007 120.200 -0.174 0.000 2.085 142 E HA 0.229 4.579 4.350 0.000 0.000 0.194 142 E C 1.302 177.905 176.600 0.005 0.000 0.994 142 E CA 0.626 56.982 56.400 -0.072 0.000 0.801 142 E CB -0.238 29.425 29.700 -0.062 0.000 0.743 142 E HN 0.781 nan 8.360 nan 0.000 0.453 143 G N 0.496 109.348 108.800 0.086 0.000 2.479 143 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 143 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 143 G C -1.397 173.716 174.900 0.356 0.000 1.295 143 G CA -0.582 44.634 45.100 0.194 0.000 0.922 143 G HN 0.152 nan 8.290 nan 0.000 0.582 144 F N 0.920 120.887 119.950 0.028 0.000 2.411 144 F HA 0.774 5.301 4.527 0.000 0.000 0.355 144 F C 0.438 176.238 175.800 0.000 0.000 1.117 144 F CA -1.053 56.834 58.000 -0.189 0.000 1.139 144 F CB 0.514 39.147 39.000 -0.613 0.000 1.120 144 F HN 0.418 nan 8.300 nan 0.000 0.493 145 I N 7.789 128.052 120.570 -0.512 0.000 2.418 145 I HA 0.285 4.455 4.170 0.000 0.000 0.287 145 I C -1.010 174.861 176.117 -0.410 0.000 1.008 145 I CA -0.596 60.516 61.300 -0.314 0.000 1.104 145 I CB 1.743 39.666 38.000 -0.128 0.000 1.264 145 I HN 0.439 nan 8.210 nan 0.000 0.438 146 L N 6.630 127.747 121.223 -0.177 0.000 2.272 146 L HA 0.432 4.772 4.340 0.000 0.000 0.289 146 L C -0.138 176.730 176.870 -0.003 0.000 1.032 146 L CA -0.414 54.379 54.840 -0.078 0.000 0.810 146 L CB 1.375 43.465 42.059 0.053 0.000 1.205 146 L HN 0.599 nan 8.230 nan 0.000 0.422 147 Q N 3.260 123.021 119.800 -0.064 0.000 2.221 147 Q HA 0.355 4.695 4.340 0.000 0.000 0.242 147 Q C -0.755 175.161 176.000 -0.140 0.000 0.940 147 Q CA -0.756 54.984 55.803 -0.105 0.000 0.896 147 Q CB 2.007 30.633 28.738 -0.187 0.000 1.226 147 Q HN 0.443 nan 8.270 nan 0.000 0.463 148 K N 1.131 121.410 120.400 -0.202 0.000 2.274 148 K HA 0.540 4.860 4.320 0.000 0.000 0.262 148 K C -1.142 175.246 176.600 -0.353 0.000 0.961 148 K CA -0.549 55.497 56.287 -0.402 0.000 0.833 148 K CB 0.879 33.129 32.500 -0.417 0.000 1.102 148 K HN 0.396 nan 8.250 nan 0.000 0.436 149 L N 3.644 124.632 121.223 -0.392 0.000 2.298 149 L HA 0.401 4.741 4.340 0.000 0.000 0.284 149 L C -0.314 176.387 176.870 -0.281 0.000 1.013 149 L CA -0.659 54.009 54.840 -0.288 0.000 0.824 149 L CB 1.096 43.023 42.059 -0.221 0.000 1.221 149 L HN 0.812 nan 8.230 nan 0.000 0.418 150 E N 2.344 122.411 120.200 -0.221 0.000 2.312 150 E HA 0.911 5.261 4.350 0.000 0.000 0.267 150 E C -0.268 176.247 176.600 -0.142 0.000 0.894 150 E CA -0.972 55.318 56.400 -0.184 0.000 0.773 150 E CB 3.125 32.720 29.700 -0.174 0.000 1.241 150 E HN 0.650 nan 8.360 nan 0.000 0.432 151 G N 1.581 110.310 108.800 -0.119 0.000 2.340 151 G HA2 0.008 3.968 3.960 0.000 0.000 0.282 151 G HA3 0.008 3.968 3.960 0.000 0.000 0.282 151 G C -1.139 173.710 174.900 -0.085 0.000 1.312 151 G CA -0.018 45.022 45.100 -0.100 0.000 0.942 151 G HN 0.670 nan 8.290 nan 0.000 0.495 152 D N -0.267 120.090 120.400 -0.072 0.000 2.501 152 D HA 0.411 5.051 4.640 0.000 0.000 0.224 152 D C 0.936 177.205 176.300 -0.051 0.000 1.202 152 D CA 0.938 54.905 54.000 -0.054 0.000 0.829 152 D CB 0.440 41.217 40.800 -0.038 0.000 1.023 152 D HN 0.866 nan 8.370 nan 0.000 0.499 153 G N 0.124 108.885 108.800 -0.065 0.000 2.971 153 G HA2 0.582 4.542 3.960 0.000 0.000 0.235 153 G HA3 0.582 4.542 3.960 0.000 0.000 0.235 153 G C -0.709 174.130 174.900 -0.102 0.000 1.351 153 G CA -0.868 44.198 45.100 -0.056 0.000 1.039 153 G HN 0.135 nan 8.290 nan 0.000 0.563 154 L N -0.052 121.106 121.223 -0.109 0.000 2.312 154 L HA 0.567 4.907 4.340 0.000 0.000 0.281 154 L C -0.316 176.346 176.870 -0.346 0.000 1.070 154 L CA -0.603 54.068 54.840 -0.282 0.000 0.805 154 L CB 1.656 43.543 42.059 -0.288 0.000 1.174 154 L HN 0.092 nan 8.230 nan 0.000 0.434 155 V N 3.114 122.677 119.914 -0.584 0.000 2.823 155 V HA 0.529 4.649 4.120 0.000 0.000 0.312 155 V C -1.039 174.562 176.094 -0.821 0.000 1.072 155 V CA -0.473 61.565 62.300 -0.436 0.000 0.937 155 V CB 2.266 33.931 31.823 -0.263 0.000 1.013 155 V HN 0.390 nan 8.190 nan 0.000 0.430 156 F N 4.117 123.864 119.950 -0.338 0.000 2.518 156 F HA 0.742 5.269 4.527 0.000 0.000 0.323 156 F C -0.036 175.538 175.800 -0.377 0.000 1.129 156 F CA -0.851 56.931 58.000 -0.362 0.000 0.920 156 F CB 2.036 40.810 39.000 -0.376 0.000 1.160 156 F HN 0.361 nan 8.300 nan 0.000 0.440 157 V N -0.456 119.367 119.914 -0.151 0.000 2.960 157 V HA 0.693 4.813 4.120 0.000 0.000 0.315 157 V C -1.437 174.641 176.094 -0.026 0.000 1.087 157 V CA -0.806 61.415 62.300 -0.131 0.000 0.982 157 V CB 1.938 33.648 31.823 -0.188 0.000 1.039 157 V HN 0.895 nan 8.190 nan 0.000 0.437 158 H N 1.959 120.978 119.070 -0.086 0.000 2.495 158 H HA 0.831 5.388 4.556 0.000 0.000 0.348 158 H C -0.330 175.023 175.328 0.041 0.000 1.113 158 H CA 0.103 56.115 56.048 -0.060 0.000 1.195 158 H CB 1.800 31.465 29.762 -0.162 0.000 1.521 158 H HN 1.256 nan 8.280 nan 0.000 0.509 159 A N 3.984 126.575 122.820 -0.382 0.000 2.273 159 A HA 0.538 4.858 4.320 0.000 0.000 0.315 159 A C 0.450 177.897 177.584 -0.228 0.000 1.256 159 A CA -0.263 51.690 52.037 -0.141 0.000 0.851 159 A CB 0.335 19.331 19.000 -0.007 0.000 1.172 159 A HN 0.955 nan 8.150 nan 0.000 0.508 160 G N 1.437 110.337 108.800 0.167 0.000 2.365 160 G HA2 0.542 4.502 3.960 0.000 0.000 0.249 160 G HA3 0.542 4.502 3.960 0.000 0.000 0.249 160 G C 0.972 175.961 174.900 0.149 0.000 1.288 160 G CA 0.754 46.045 45.100 0.318 0.000 0.887 160 G HN 2.190 nan 8.290 nan 0.000 0.524 161 G N 1.695 110.570 108.800 0.125 0.000 2.536 161 G HA2 -0.088 3.872 3.960 0.000 0.000 0.280 161 G HA3 -0.088 3.872 3.960 0.000 0.000 0.280 161 G C 0.502 175.425 174.900 0.039 0.000 1.152 161 G CA 0.813 45.959 45.100 0.077 0.000 0.970 161 G HN 1.735 nan 8.290 nan 0.000 0.549 162 T N 0.675 115.252 114.554 0.040 0.000 2.929 162 T HA 0.615 4.965 4.350 0.000 0.000 0.284 162 T C 0.275 175.001 174.700 0.042 0.000 1.014 162 T CA -0.495 61.623 62.100 0.031 0.000 1.051 162 T CB 2.159 71.045 68.868 0.030 0.000 1.028 162 T HN 1.143 nan 8.240 nan 0.000 0.485 163 L N 3.386 124.636 121.223 0.045 0.000 2.290 163 L HA 0.397 4.737 4.340 0.000 0.000 0.284 163 L C -0.990 175.918 176.870 0.065 0.000 1.078 163 L CA -0.588 54.300 54.840 0.079 0.000 0.815 163 L CB 0.150 42.273 42.059 0.107 0.000 1.162 163 L HN 0.628 nan 8.230 nan 0.000 0.435 164 I N 6.155 126.766 120.570 0.068 0.000 2.359 164 I HA 0.396 4.566 4.170 0.000 0.000 0.284 164 I C 0.224 176.339 176.117 -0.003 0.000 1.018 164 I CA -0.422 60.895 61.300 0.027 0.000 1.173 164 I CB 1.010 39.025 38.000 0.025 0.000 1.326 164 I HN 0.622 nan 8.210 nan 0.000 0.462 165 R N 6.840 127.294 120.500 -0.077 0.000 2.312 165 R HA 0.578 4.918 4.340 0.000 0.000 0.311 165 R C -0.840 175.330 176.300 -0.218 0.000 1.004 165 R CA -0.523 55.430 56.100 -0.245 0.000 0.902 165 R CB 1.303 31.386 30.300 -0.362 0.000 1.073 165 R HN 0.663 nan 8.270 nan 0.000 0.457 166 R N 2.853 123.201 120.500 -0.254 0.000 2.574 166 R HA 0.210 4.550 4.340 0.000 0.000 0.288 166 R C -0.900 175.295 176.300 -0.174 0.000 1.004 166 R CA -0.926 55.075 56.100 -0.164 0.000 0.895 166 R CB 2.354 32.597 30.300 -0.094 0.000 1.191 166 R HN 0.541 nan 8.270 nan 0.000 0.444 167 Q N 3.573 123.295 119.800 -0.129 0.000 2.256 167 Q HA 0.222 4.562 4.340 0.000 0.000 0.254 167 Q C 0.752 176.717 176.000 -0.058 0.000 0.916 167 Q CA -0.233 55.514 55.803 -0.093 0.000 0.932 167 Q CB 2.050 30.741 28.738 -0.078 0.000 1.207 167 Q HN 0.620 nan 8.270 nan 0.000 0.426 168 L N 1.147 122.347 121.223 -0.039 0.000 2.071 168 L HA -0.037 4.303 4.340 0.000 0.000 0.201 168 L C -0.060 176.796 176.870 -0.024 0.000 1.076 168 L CA 0.348 55.170 54.840 -0.030 0.000 0.755 168 L CB -0.033 42.011 42.059 -0.026 0.000 0.915 168 L HN 0.736 nan 8.230 nan 0.000 0.445 169 N N 0.955 119.646 118.700 -0.016 0.000 2.648 169 N HA -0.147 4.593 4.740 0.000 0.000 0.265 169 N C 0.598 176.100 175.510 -0.014 0.000 1.100 169 N CA 0.922 53.965 53.050 -0.013 0.000 0.715 169 N CB -1.575 36.903 38.487 -0.015 0.000 0.881 169 N HN 0.569 nan 8.380 nan 0.000 0.548 170 G N 0.444 109.236 108.800 -0.012 0.000 2.369 170 G HA2 -0.270 3.690 3.960 0.000 0.000 0.286 170 G HA3 -0.270 3.690 3.960 0.000 0.000 0.286 170 G C -0.081 174.807 174.900 -0.021 0.000 0.938 170 G CA 1.100 46.191 45.100 -0.016 0.000 1.271 170 G HN 0.719 nan 8.290 nan 0.000 0.488 171 E N -0.788 119.397 120.200 -0.025 0.000 2.410 171 E HA 0.639 4.989 4.350 0.000 0.000 0.269 171 E C -0.534 176.045 176.600 -0.036 0.000 0.937 171 E CA -0.855 55.528 56.400 -0.029 0.000 0.793 171 E CB 1.722 31.405 29.700 -0.028 0.000 1.314 171 E HN 0.088 nan 8.360 nan 0.000 0.447 172 T N 1.477 116.009 114.554 -0.036 0.000 2.770 172 T HA 0.419 4.769 4.350 0.000 0.000 0.283 172 T C -1.303 173.371 174.700 -0.043 0.000 0.988 172 T CA -0.488 61.586 62.100 -0.044 0.000 0.957 172 T CB 0.407 69.249 68.868 -0.043 0.000 0.930 172 T HN 0.094 nan 8.240 nan 0.000 0.443 173 L N 4.689 125.881 121.223 -0.051 0.000 2.333 173 L HA 0.587 4.927 4.340 0.000 0.000 0.280 173 L C -0.283 176.556 176.870 -0.052 0.000 1.004 173 L CA -0.442 54.370 54.840 -0.047 0.000 0.820 173 L CB 1.160 43.191 42.059 -0.046 0.000 1.247 173 L HN 0.507 nan 8.230 nan 0.000 0.416 174 R N 3.517 123.992 120.500 -0.041 0.000 2.294 174 R HA 0.761 5.101 4.340 0.000 0.000 0.319 174 R C -1.370 174.910 176.300 -0.033 0.000 0.984 174 R CA -0.609 55.465 56.100 -0.042 0.000 0.861 174 R CB 1.796 32.075 30.300 -0.036 0.000 1.104 174 R HN 0.449 nan 8.270 nan 0.000 0.451 175 V N 2.676 122.568 119.914 -0.037 0.000 2.638 175 V HA 0.073 4.193 4.120 0.000 0.000 0.306 175 V C -0.500 175.579 176.094 -0.024 0.000 1.052 175 V CA -1.006 61.282 62.300 -0.021 0.000 0.885 175 V CB 1.999 33.815 31.823 -0.011 0.000 0.999 175 V HN 0.706 nan 8.190 nan 0.000 0.424 176 D N 3.079 123.476 120.400 -0.006 0.000 2.586 176 D HA -0.038 4.602 4.640 0.000 0.000 0.234 176 D C 1.390 177.693 176.300 0.004 0.000 1.132 176 D CA 0.901 54.903 54.000 0.003 0.000 0.860 176 D CB 1.367 42.178 40.800 0.019 0.000 1.159 176 D HN 0.645 nan 8.370 nan 0.000 0.490 177 T N 2.995 117.531 114.554 -0.030 0.000 2.684 177 T HA -0.106 4.244 4.350 0.000 0.000 0.267 177 T C 1.771 176.447 174.700 -0.040 0.000 1.036 177 T CA 1.536 63.540 62.100 -0.160 0.000 1.148 177 T CB -0.406 68.262 68.868 -0.333 0.000 0.863 177 T HN 0.631 nan 8.240 nan 0.000 0.436 178 G N -0.184 108.757 108.800 0.234 0.000 2.471 178 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 178 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 178 G C 1.684 176.758 174.900 0.289 0.000 1.125 178 G CA 0.698 46.061 45.100 0.438 0.000 0.775 178 G HN 0.539 nan 8.290 nan 0.000 0.548 179 C N -0.117 119.288 119.300 0.175 0.000 2.466 179 C HA 0.204 4.664 4.460 0.000 0.000 0.283 179 C C 1.065 176.166 174.990 0.184 0.000 1.472 179 C CA -0.853 58.255 59.018 0.149 0.000 1.765 179 C CB -1.342 26.453 27.740 0.092 0.000 1.724 179 C HN 0.307 nan 8.230 nan 0.000 0.560 180 L N 0.731 122.090 121.223 0.226 0.000 2.385 180 L HA 0.178 4.518 4.340 0.000 0.000 0.281 180 L C 0.925 177.988 176.870 0.321 0.000 1.106 180 L CA 0.588 55.591 54.840 0.271 0.000 0.856 180 L CB 0.384 42.613 42.059 0.283 0.000 1.186 180 L HN 0.039 nan 8.230 nan 0.000 0.453 181 V N 4.656 124.747 119.914 0.295 0.000 2.249 181 V HA 0.300 4.420 4.120 0.000 0.000 0.239 181 V C 0.924 177.145 176.094 0.213 0.000 1.038 181 V CA 1.177 63.631 62.300 0.257 0.000 1.005 181 V CB -0.749 31.220 31.823 0.243 0.000 0.646 181 V HN 0.884 nan 8.190 nan 0.000 0.455 182 A N -0.335 122.649 122.820 0.273 0.000 2.587 182 A HA 0.817 5.137 4.320 0.000 0.000 0.293 182 A C -1.391 176.511 177.584 0.530 0.000 1.087 182 A CA -0.469 51.650 52.037 0.137 0.000 0.692 182 A CB 1.725 20.530 19.000 -0.325 0.000 1.291 182 A HN 0.580 nan 8.150 nan 0.000 0.407 183 F N -1.193 118.939 119.950 0.303 0.000 2.678 183 F HA 0.744 5.271 4.527 0.000 0.000 0.308 183 F C 0.109 176.137 175.800 0.381 0.000 1.118 183 F CA -0.276 57.949 58.000 0.376 0.000 0.959 183 F CB 0.822 39.941 39.000 0.199 0.000 1.305 183 F HN 0.758 nan 8.300 nan 0.000 0.443 184 T N -1.596 113.272 114.554 0.523 0.000 2.770 184 T HA 0.290 4.640 4.350 0.000 0.000 0.281 184 T C -0.204 174.779 174.700 0.472 0.000 0.981 184 T CA -0.639 61.696 62.100 0.392 0.000 0.955 184 T CB 0.755 69.806 68.868 0.306 0.000 1.060 184 T HN 0.643 nan 8.240 nan 0.000 0.531 185 D N -0.301 120.325 120.400 0.377 0.000 2.361 185 D HA 0.383 5.023 4.640 0.000 0.000 0.239 185 D C 1.460 177.899 176.300 0.231 0.000 1.200 185 D CA 1.480 55.685 54.000 0.342 0.000 0.915 185 D CB 0.542 41.498 40.800 0.259 0.000 1.170 185 D HN 1.067 nan 8.370 nan 0.000 0.444 186 G N 0.180 109.083 108.800 0.171 0.000 2.157 186 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 186 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 186 G C 0.117 175.063 174.900 0.077 0.000 0.979 186 G CA -0.261 44.902 45.100 0.105 0.000 0.650 186 G HN 0.373 nan 8.290 nan 0.000 0.529 187 I N 1.156 121.785 120.570 0.100 0.000 2.406 187 I HA 0.435 4.605 4.170 0.000 0.000 0.290 187 I C -0.394 175.699 176.117 -0.040 0.000 0.999 187 I CA -1.121 60.184 61.300 0.009 0.000 1.124 187 I CB 1.476 39.473 38.000 -0.005 0.000 1.289 187 I HN 0.139 nan 8.210 nan 0.000 0.441 188 D N 5.917 126.263 120.400 -0.091 0.000 2.175 188 D HA 0.553 5.193 4.640 0.000 0.000 0.248 188 D C -1.189 175.006 176.300 -0.176 0.000 1.047 188 D CA 0.009 53.926 54.000 -0.139 0.000 0.883 188 D CB 1.121 41.834 40.800 -0.145 0.000 1.180 188 D HN 0.405 nan 8.370 nan 0.000 0.438 189 Y N 0.518 120.615 120.300 -0.340 0.000 2.492 189 Y HA 0.601 5.151 4.550 0.000 0.000 0.346 189 Y C -1.578 174.139 175.900 -0.305 0.000 0.997 189 Y CA -1.093 56.780 58.100 -0.377 0.000 1.025 189 Y CB 1.632 39.771 38.460 -0.536 0.000 1.263 189 Y HN 0.256 nan 8.280 nan 0.000 0.454 190 D N 1.163 121.429 120.400 -0.224 0.000 2.654 190 D HA 0.400 5.040 4.640 0.000 0.000 0.231 190 D C -1.902 174.326 176.300 -0.121 0.000 1.239 190 D CA -0.538 53.328 54.000 -0.224 0.000 0.790 190 D CB 2.371 43.038 40.800 -0.221 0.000 1.480 190 D HN 0.539 nan 8.370 nan 0.000 0.442 191 V N 1.175 121.042 119.914 -0.078 0.000 2.398 191 V HA 0.409 4.529 4.120 0.000 0.000 0.286 191 V C -0.222 175.854 176.094 -0.030 0.000 1.026 191 V CA -0.491 61.768 62.300 -0.067 0.000 0.868 191 V CB 1.259 33.055 31.823 -0.044 0.000 0.982 191 V HN 0.452 nan 8.190 nan 0.000 0.443 192 Q N 2.907 122.682 119.800 -0.042 0.000 2.394 192 Q HA 0.504 4.844 4.340 0.000 0.000 0.273 192 Q C -0.800 175.191 176.000 -0.015 0.000 1.089 192 Q CA -0.740 55.050 55.803 -0.021 0.000 0.812 192 Q CB 3.050 31.772 28.738 -0.027 0.000 1.353 192 Q HN 0.639 nan 8.270 nan 0.000 0.438 193 L N 2.152 123.375 121.223 -0.000 0.000 2.369 193 L HA 0.304 4.645 4.340 0.000 0.000 0.279 193 L C 0.544 177.414 176.870 0.000 0.000 1.108 193 L CA 0.099 54.943 54.840 0.006 0.000 0.852 193 L CB 0.755 42.824 42.059 0.016 0.000 1.169 193 L HN 0.828 nan 8.230 nan 0.000 0.452 194 A N 5.029 127.848 122.820 -0.002 0.000 3.188 194 A HA 0.385 4.705 4.320 0.000 0.000 0.158 194 A C 0.917 178.501 177.584 -0.000 0.000 1.832 194 A CA 0.503 52.538 52.037 -0.005 0.000 1.046 194 A CB -0.947 18.049 19.000 -0.006 0.000 1.770 194 A HN 0.762 nan 8.150 nan 0.000 0.817 207 L N 2.074 123.311 121.223 0.023 0.000 2.264 207 L HA 0.609 4.950 4.340 0.000 0.000 0.287 207 L C -0.589 176.292 176.870 0.018 0.000 1.039 207 L CA -1.025 53.826 54.840 0.019 0.000 0.829 207 L CB 0.930 42.994 42.059 0.009 0.000 1.211 207 L HN 0.352 nan 8.230 nan 0.000 0.427 208 L N 6.747 127.987 121.223 0.027 0.000 2.261 208 L HA 0.387 4.728 4.340 0.000 0.000 0.289 208 L C -0.190 176.662 176.870 -0.030 0.000 1.059 208 L CA 0.078 54.923 54.840 0.007 0.000 0.816 208 L CB 0.815 42.898 42.059 0.040 0.000 1.191 208 L HN 0.551 nan 8.230 nan 0.000 0.431 209 L N 2.858 124.053 121.223 -0.047 0.000 2.325 209 L HA 0.542 4.882 4.340 0.000 0.000 0.278 209 L C 0.158 176.971 176.870 -0.096 0.000 1.023 209 L CA -0.387 54.417 54.840 -0.061 0.000 0.811 209 L CB 2.219 44.252 42.059 -0.043 0.000 1.249 209 L HN 0.498 nan 8.230 nan 0.000 0.431 210 T N 0.698 115.189 114.554 -0.106 0.000 2.791 210 T HA 0.309 4.659 4.350 0.000 0.000 0.288 210 T C -0.173 174.470 174.700 -0.096 0.000 0.999 210 T CA -0.373 61.654 62.100 -0.123 0.000 0.952 210 T CB 1.345 70.114 68.868 -0.165 0.000 0.938 210 T HN 0.444 nan 8.240 nan 0.000 0.444 211 T N 4.962 119.458 114.554 -0.096 0.000 2.744 211 T HA 0.496 4.846 4.350 0.000 0.000 0.291 211 T C -0.018 174.613 174.700 -0.113 0.000 0.957 211 T CA -0.531 61.513 62.100 -0.092 0.000 1.002 211 T CB 0.281 69.099 68.868 -0.084 0.000 0.919 211 T HN 0.330 nan 8.240 nan 0.000 0.468 212 L N 4.642 125.796 121.223 -0.116 0.000 2.317 212 L HA 0.629 4.970 4.340 0.000 0.000 0.281 212 L C 0.207 177.012 176.870 -0.109 0.000 1.024 212 L CA -0.822 53.931 54.840 -0.145 0.000 0.810 212 L CB 1.168 43.128 42.059 -0.165 0.000 1.240 212 L HN 0.603 nan 8.230 nan 0.000 0.427 213 K N 2.204 122.539 120.400 -0.108 0.000 2.553 213 K HA 0.843 5.164 4.320 0.000 0.000 0.250 213 K C -0.466 176.098 176.600 -0.060 0.000 0.953 213 K CA -0.474 55.767 56.287 -0.076 0.000 0.800 213 K CB 2.582 35.039 32.500 -0.072 0.000 1.243 213 K HN 0.726 nan 8.250 nan 0.000 0.435 214 G N 1.528 110.304 108.800 -0.040 0.000 2.217 214 G HA2 -0.161 3.799 3.960 0.000 0.000 0.126 214 G HA3 -0.161 3.799 3.960 0.000 0.000 0.126 214 G C 0.382 175.279 174.900 -0.006 0.000 1.293 214 G CA 0.077 45.166 45.100 -0.020 0.000 1.219 214 G HN 0.843 nan 8.290 nan 0.000 0.477 215 S N 0.267 115.976 115.700 0.015 0.000 2.315 215 S HA 0.468 4.938 4.470 0.000 0.000 0.196 215 S C 2.044 176.662 174.600 0.029 0.000 1.045 215 S CA 2.030 60.246 58.200 0.027 0.000 1.055 215 S CB -1.034 62.195 63.200 0.048 0.000 0.963 215 S HN 2.035 nan 8.310 nan 0.000 0.439 216 G N 1.070 109.906 108.800 0.061 0.000 3.224 216 G HA2 0.442 4.402 3.960 0.000 0.000 0.161 216 G HA3 0.442 4.402 3.960 0.000 0.000 0.161 216 G C -0.474 174.448 174.900 0.036 0.000 1.872 216 G CA 0.310 45.450 45.100 0.067 0.000 1.012 216 G HN 0.615 nan 8.290 nan 0.000 0.504 217 T N 0.080 114.676 114.554 0.070 0.000 2.824 217 T HA 0.559 4.909 4.350 0.000 0.000 0.280 217 T C -0.590 174.123 174.700 0.022 0.000 0.995 217 T CA -0.324 61.740 62.100 -0.060 0.000 1.009 217 T CB 2.004 70.786 68.868 -0.143 0.000 0.955 217 T HN 0.238 nan 8.240 nan 0.000 0.452 218 V N 2.531 122.369 119.914 -0.127 0.000 2.628 218 V HA 0.547 4.667 4.120 0.000 0.000 0.306 218 V C -1.262 174.736 176.094 -0.160 0.000 1.045 218 V CA -1.100 61.229 62.300 0.048 0.000 0.905 218 V CB 1.570 33.424 31.823 0.052 0.000 0.997 218 V HN 0.887 nan 8.190 nan 0.000 0.436 219 W N 4.855 126.229 121.300 0.124 0.000 2.417 219 W HA 0.811 5.471 4.660 0.000 0.000 0.315 219 W C -0.662 175.918 176.519 0.102 0.000 1.045 219 W CA -0.698 56.702 57.345 0.092 0.000 1.221 219 W CB 0.629 30.136 29.460 0.079 0.000 1.309 219 W HN 0.281 nan 8.180 nan 0.000 0.453 220 L N 3.343 124.711 121.223 0.241 0.000 2.319 220 L HA 0.632 4.972 4.340 0.000 0.000 0.267 220 L C -0.014 176.949 176.870 0.156 0.000 1.011 220 L CA -1.338 53.609 54.840 0.179 0.000 0.818 220 L CB 2.059 44.183 42.059 0.108 0.000 1.316 220 L HN 0.453 nan 8.230 nan 0.000 0.432 221 Q N -0.406 119.480 119.800 0.143 0.000 2.356 221 Q HA 0.353 4.693 4.340 0.000 0.000 0.270 221 Q C -0.126 175.932 176.000 0.097 0.000 1.058 221 Q CA -0.599 55.279 55.803 0.124 0.000 0.802 221 Q CB 2.073 30.907 28.738 0.161 0.000 1.303 221 Q HN 0.691 nan 8.270 nan 0.000 0.444 222 S N 2.692 118.438 115.700 0.076 0.000 2.428 222 S HA -0.045 4.425 4.470 0.000 0.000 0.230 222 S C 0.713 175.345 174.600 0.054 0.000 1.014 222 S CA 0.427 58.661 58.200 0.057 0.000 0.957 222 S CB 0.019 63.246 63.200 0.045 0.000 0.784 222 S HN 0.597 nan 8.310 nan 0.000 0.499 223 L N 2.985 124.252 121.223 0.074 0.000 2.488 223 L HA 0.555 4.895 4.340 0.000 0.000 0.250 223 L C -2.913 173.998 176.870 0.068 0.000 1.280 223 L CA -2.340 52.536 54.840 0.059 0.000 0.929 223 L CB 1.445 43.547 42.059 0.071 0.000 1.200 223 L HN -0.087 nan 8.230 nan 0.000 0.495 224 P HA 0.037 nan 4.420 nan 0.000 0.271 224 P C 0.826 177.985 177.300 -0.235 0.000 1.218 224 P CA -0.195 62.894 63.100 -0.019 0.000 0.780 224 P CB 0.578 32.297 31.700 0.032 0.000 0.901 225 F N 2.903 122.442 119.950 -0.686 0.000 2.202 225 F HA -0.246 4.281 4.527 0.000 0.000 0.301 225 F C 2.100 177.409 175.800 -0.819 0.000 1.082 225 F CA 2.400 59.851 58.000 -0.914 0.000 1.313 225 F CB -0.783 37.430 39.000 -1.312 0.000 1.024 225 F HN 0.319 nan 8.300 nan 0.000 0.495 226 S N 0.187 115.240 115.700 -1.079 0.000 2.383 226 S HA -0.206 4.264 4.470 0.000 0.000 0.227 226 S C 2.230 176.164 174.600 -1.110 0.000 1.026 226 S CA 1.001 58.031 58.200 -1.950 0.000 0.981 226 S CB -0.718 61.599 63.200 -1.471 0.000 0.818 226 S HN 0.587 nan 8.310 nan 0.000 0.472 227 R N 0.804 120.946 120.500 -0.596 0.000 2.073 227 R HA 0.168 4.508 4.340 0.000 0.000 0.229 227 R C 2.438 178.535 176.300 -0.340 0.000 1.120 227 R CA 0.889 56.776 56.100 -0.355 0.000 0.967 227 R CB -0.383 29.806 30.300 -0.185 0.000 0.862 227 R HN 0.458 nan 8.270 nan 0.000 0.436 228 L N 0.550 121.551 121.223 -0.370 0.000 1.976 228 L HA -0.154 4.187 4.340 0.000 0.000 0.209 228 L C 2.432 179.092 176.870 -0.351 0.000 1.071 228 L CA 1.930 56.607 54.840 -0.273 0.000 0.746 228 L CB -0.624 41.327 42.059 -0.180 0.000 0.890 228 L HN 0.375 nan 8.230 nan 0.000 0.432 229 A N -0.251 122.172 122.820 -0.660 0.000 1.877 229 A HA -0.148 4.172 4.320 0.000 0.000 0.216 229 A C 2.276 179.686 177.584 -0.289 0.000 1.186 229 A CA 1.668 53.373 52.037 -0.553 0.000 0.620 229 A CB -1.395 17.038 19.000 -0.945 0.000 0.822 229 A HN 0.565 nan 8.150 nan 0.000 0.443 230 G N -0.318 108.270 108.800 -0.353 0.000 2.491 230 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 230 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 230 G C 1.659 176.519 174.900 -0.067 0.000 1.180 230 G CA 0.913 45.925 45.100 -0.147 0.000 0.774 230 G HN 0.440 nan 8.290 nan 0.000 0.562 231 R N 0.122 120.556 120.500 -0.111 0.000 2.120 231 R HA 0.089 4.429 4.340 0.000 0.000 0.234 231 R C 2.567 178.835 176.300 -0.053 0.000 1.123 231 R CA 0.605 56.664 56.100 -0.068 0.000 0.975 231 R CB -0.734 29.524 30.300 -0.070 0.000 0.866 231 R HN 0.457 nan 8.270 nan 0.000 0.446 232 I N -0.057 120.480 120.570 -0.056 0.000 2.353 232 I HA -0.276 3.894 4.170 0.000 0.000 0.248 232 I C 2.380 178.483 176.117 -0.023 0.000 1.119 232 I CA 0.977 62.260 61.300 -0.028 0.000 1.417 232 I CB -0.326 37.663 38.000 -0.018 0.000 1.078 232 I HN 0.038 nan 8.210 nan 0.000 0.421 233 Y N 2.705 122.907 120.300 -0.165 0.000 2.070 233 Y HA -0.341 4.209 4.550 0.000 0.000 0.280 233 Y C 2.067 177.725 175.900 -0.403 0.000 1.148 233 Y CA 2.238 60.172 58.100 -0.277 0.000 1.125 233 Y CB -0.516 37.761 38.460 -0.304 0.000 0.975 233 Y HN 0.433 nan 8.280 nan 0.000 0.492 234 D N -0.200 119.959 120.400 -0.402 0.000 2.349 234 D HA 0.073 4.713 4.640 0.000 0.000 0.224 234 D C 1.587 177.776 176.300 -0.185 0.000 1.029 234 D CA 0.818 54.522 54.000 -0.493 0.000 0.879 234 D CB -0.440 40.250 40.800 -0.184 0.000 0.906 234 D HN 0.363 nan 8.370 nan 0.000 0.528 235 A N 0.417 123.169 122.820 -0.114 0.000 2.081 235 A HA 0.050 4.370 4.320 0.000 0.000 0.214 235 A C 1.888 179.484 177.584 0.019 0.000 1.158 235 A CA 1.091 53.111 52.037 -0.028 0.000 0.724 235 A CB -0.672 18.316 19.000 -0.020 0.000 0.826 235 A HN 0.329 nan 8.150 nan 0.000 0.463 236 T N -2.888 111.690 114.554 0.040 0.000 3.332 236 T HA 0.557 4.907 4.350 0.000 0.000 0.246 236 T C -0.274 174.623 174.700 0.328 0.000 0.943 236 T CA -0.316 61.864 62.100 0.133 0.000 0.922 236 T CB -0.833 68.112 68.868 0.130 0.000 1.086 236 T HN 0.030 nan 8.240 nan 0.000 0.590 237 F N 0.000 119.852 119.950 -0.163 0.000 2.286 237 F HA 0.000 4.527 4.527 0.000 0.000 0.279 237 F CA 0.000 57.895 58.000 -0.176 0.000 1.383 237 F CB 0.000 38.818 39.000 -0.304 0.000 1.145 237 F HN 0.000 nan 8.300 nan 0.000 0.574