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 2e6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XXXXXXXAHP DATA SEQUENCE VRAYPHPSPX XAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP XXGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 R N 0.325 120.888 120.500 0.105 0.000 2.393 2 R HA 0.877 5.214 4.340 -0.005 0.000 0.315 2 R C -1.140 175.235 176.300 0.125 0.000 0.952 2 R CA -0.414 55.787 56.100 0.168 0.000 0.842 2 R CB 1.877 32.345 30.300 0.280 0.000 1.163 2 R HN 0.525 nan 8.270 nan 0.000 0.450 3 I N 3.839 124.443 120.570 0.056 0.000 2.406 3 I HA 0.260 4.427 4.170 -0.005 0.000 0.290 3 I C -0.930 175.198 176.117 0.018 0.000 0.999 3 I CA -1.104 60.202 61.300 0.011 0.000 1.124 3 I CB 1.889 39.852 38.000 -0.062 0.000 1.289 3 I HN 0.278 nan 8.210 nan 0.000 0.441 4 L N 8.428 129.679 121.223 0.046 0.000 2.282 4 L HA 0.613 4.949 4.340 -0.005 0.000 0.288 4 L C -0.751 176.089 176.870 -0.049 0.000 1.033 4 L CA -0.245 54.623 54.840 0.046 0.000 0.807 4 L CB 1.449 43.574 42.059 0.110 0.000 1.209 4 L HN 0.315 nan 8.230 nan 0.000 0.423 5 V N 4.620 124.457 119.914 -0.128 0.000 2.555 5 V HA 0.799 4.915 4.120 -0.005 0.000 0.302 5 V C 0.078 176.057 176.094 -0.192 0.000 1.038 5 V CA -0.308 61.871 62.300 -0.202 0.000 0.887 5 V CB 1.681 33.294 31.823 -0.350 0.000 0.991 5 V HN 0.926 nan 8.190 nan 0.000 0.434 6 T N 3.039 117.496 114.554 -0.163 0.000 2.731 6 T HA 0.660 5.007 4.350 -0.005 0.000 0.300 6 T C -1.501 173.122 174.700 -0.128 0.000 1.283 6 T CA -0.372 61.646 62.100 -0.137 0.000 1.005 6 T CB 1.960 70.797 68.868 -0.052 0.000 1.420 6 T HN 1.001 nan 8.240 nan 0.000 0.503 7 N N 0.126 118.769 118.700 -0.095 0.000 3.517 7 N HA 0.354 5.091 4.740 -0.005 0.000 0.329 7 N C -1.348 174.146 175.510 -0.027 0.000 1.569 7 N CA -0.135 52.879 53.050 -0.061 0.000 0.852 7 N CB 0.286 38.719 38.487 -0.091 0.000 1.955 7 N HN 0.632 nan 8.380 nan 0.000 0.555 8 D N -2.672 117.725 120.400 -0.004 0.000 2.556 8 D HA 0.222 4.859 4.640 -0.005 0.000 0.237 8 D C -0.657 175.659 176.300 0.027 0.000 1.296 8 D CA -0.022 53.986 54.000 0.015 0.000 0.807 8 D CB -0.100 40.716 40.800 0.028 0.000 1.084 8 D HN 0.417 nan 8.370 nan 0.000 0.510 9 D N 0.640 121.054 120.400 0.024 0.000 2.360 9 D HA 0.336 4.973 4.640 -0.005 0.000 0.210 9 D C 1.105 177.440 176.300 0.058 0.000 1.047 9 D CA 1.034 55.063 54.000 0.049 0.000 0.854 9 D CB 1.189 42.025 40.800 0.061 0.000 0.936 9 D HN 0.443 nan 8.370 nan 0.000 0.514 10 G N 1.078 109.893 108.800 0.025 0.000 2.570 10 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.686 10 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.686 10 G C 0.293 175.183 174.900 -0.017 0.000 1.257 10 G CA -0.496 44.620 45.100 0.027 0.000 0.846 10 G HN 0.065 nan 8.290 nan 0.000 0.627 11 I N -0.073 120.436 120.570 -0.102 0.000 2.700 11 I HA 0.058 4.225 4.170 -0.005 0.000 0.261 11 I C 1.785 177.852 176.117 -0.083 0.000 1.219 11 I CA 1.513 62.681 61.300 -0.219 0.000 1.463 11 I CB -0.224 37.436 38.000 -0.565 0.000 1.092 11 I HN 0.513 nan 8.210 nan 0.000 0.452 12 Y N -1.268 119.177 120.300 0.241 0.000 2.458 12 Y HA 0.304 4.852 4.550 -0.004 0.000 0.256 12 Y C 1.462 177.523 175.900 0.269 0.000 1.159 12 Y CA -0.154 58.117 58.100 0.285 0.000 1.261 12 Y CB -0.103 38.463 38.460 0.177 0.000 1.119 12 Y HN -0.018 nan 8.280 nan 0.000 0.524 13 S N 3.664 119.548 115.700 0.306 0.000 2.498 13 S HA 0.046 4.512 4.470 -0.005 0.000 0.281 13 S C -1.173 173.578 174.600 0.251 0.000 1.265 13 S CA -1.327 57.007 58.200 0.225 0.000 1.071 13 S CB 0.699 63.965 63.200 0.110 0.000 0.894 13 S HN 0.147 nan 8.310 nan 0.000 0.491 14 P HA -0.027 nan 4.420 nan 0.000 0.223 14 P C 1.381 178.595 177.300 -0.143 0.000 1.144 14 P CA 1.065 64.302 63.100 0.230 0.000 0.783 14 P CB -0.309 31.581 31.700 0.317 0.000 0.771 15 G N 0.227 108.916 108.800 -0.184 0.000 2.484 15 G HA2 -0.170 3.786 3.960 -0.005 0.000 0.218 15 G HA3 -0.170 3.786 3.960 -0.005 0.000 0.218 15 G C 1.422 176.061 174.900 -0.434 0.000 1.130 15 G CA 0.244 45.033 45.100 -0.518 0.000 0.784 15 G HN 0.277 nan 8.290 nan 0.000 0.543 16 L N -1.066 119.946 121.223 -0.353 0.000 2.068 16 L HA 0.241 4.578 4.340 -0.005 0.000 0.204 16 L C 2.333 178.802 176.870 -0.668 0.000 1.076 16 L CA 1.224 55.748 54.840 -0.526 0.000 0.753 16 L CB -0.475 41.195 42.059 -0.649 0.000 0.910 16 L HN 0.326 nan 8.230 nan 0.000 0.439 17 W N -0.434 120.737 121.300 -0.215 0.000 2.595 17 W HA 0.107 4.763 4.660 -0.007 0.000 0.257 17 W C 2.348 178.740 176.519 -0.212 0.000 1.267 17 W CA 0.729 57.968 57.345 -0.177 0.000 1.300 17 W CB -0.451 28.978 29.460 -0.051 0.000 1.120 17 W HN 0.268 nan 8.180 nan 0.000 0.618 18 A N -0.370 122.307 122.820 -0.239 0.000 1.975 18 A HA -0.018 4.299 4.320 -0.005 0.000 0.215 18 A C 1.840 179.267 177.584 -0.262 0.000 1.170 18 A CA 0.872 52.737 52.037 -0.286 0.000 0.656 18 A CB -0.534 18.015 19.000 -0.751 0.000 0.821 18 A HN 0.231 nan 8.150 nan 0.000 0.449 19 L N -0.391 120.614 121.223 -0.362 0.000 2.095 19 L HA 0.146 4.482 4.340 -0.005 0.000 0.204 19 L C 2.627 179.272 176.870 -0.375 0.000 1.080 19 L CA 1.838 56.443 54.840 -0.391 0.000 0.759 19 L CB -0.756 41.035 42.059 -0.448 0.000 0.914 19 L HN 0.306 nan 8.230 nan 0.000 0.439 20 A N -0.726 121.820 122.820 -0.456 0.000 1.883 20 A HA -0.243 4.074 4.320 -0.005 0.000 0.217 20 A C 2.315 179.606 177.584 -0.489 0.000 1.186 20 A CA 1.851 53.507 52.037 -0.635 0.000 0.624 20 A CB -0.772 17.647 19.000 -0.967 0.000 0.822 20 A HN 0.536 nan 8.150 nan 0.000 0.444 21 E N 0.398 120.491 120.200 -0.177 0.000 2.077 21 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 21 E C 2.180 178.837 176.600 0.096 0.000 0.989 21 E CA 1.340 57.841 56.400 0.168 0.000 0.800 21 E CB -0.346 29.496 29.700 0.236 0.000 0.746 21 E HN 0.458 nan 8.360 nan 0.000 0.452 22 A N 1.245 124.073 122.820 0.014 0.000 1.902 22 A HA -0.043 4.274 4.320 -0.005 0.000 0.217 22 A C 2.418 180.098 177.584 0.160 0.000 1.181 22 A CA 2.019 54.103 52.037 0.077 0.000 0.623 22 A CB -0.655 18.350 19.000 0.008 0.000 0.818 22 A HN 0.357 nan 8.150 nan 0.000 0.443 23 A N 0.331 123.153 122.820 0.003 0.000 2.015 23 A HA -0.016 4.300 4.320 -0.005 0.000 0.219 23 A C 2.327 180.000 177.584 0.147 0.000 1.163 23 A CA 1.868 53.927 52.037 0.037 0.000 0.646 23 A CB -0.834 18.068 19.000 -0.163 0.000 0.806 23 A HN 0.961 nan 8.150 nan 0.000 0.448 24 S N -0.725 115.038 115.700 0.105 0.000 2.507 24 S HA -0.100 4.367 4.470 -0.005 0.000 0.235 24 S C 1.283 175.939 174.600 0.092 0.000 0.988 24 S CA 0.874 59.160 58.200 0.143 0.000 0.944 24 S CB -0.198 63.202 63.200 0.334 0.000 0.762 24 S HN 0.540 nan 8.310 nan 0.000 0.526 25 Q N -0.168 119.679 119.800 0.078 0.000 2.365 25 Q HA 0.298 4.635 4.340 -0.005 0.000 0.203 25 Q C -0.093 175.628 176.000 -0.464 0.000 0.929 25 Q CA 0.350 56.035 55.803 -0.197 0.000 0.948 25 Q CB -0.302 28.236 28.738 -0.334 0.000 1.043 25 Q HN 0.771 nan 8.270 nan 0.000 0.505 26 F N -1.593 118.353 119.950 -0.006 0.000 2.925 26 F HA 0.434 4.957 4.527 -0.007 0.000 0.359 26 F C 1.032 176.830 175.800 -0.003 0.000 1.038 26 F CA -0.002 57.999 58.000 0.001 0.000 1.130 26 F CB 1.267 40.274 39.000 0.011 0.000 1.093 26 F HN -0.023 nan 8.300 nan 0.000 0.561 27 G N 0.103 108.989 108.800 0.143 0.000 2.342 27 G HA2 0.340 4.297 3.960 -0.005 0.000 0.297 27 G HA3 0.340 4.297 3.960 -0.005 0.000 0.297 27 G C -1.659 173.230 174.900 -0.018 0.000 1.313 27 G CA -0.996 44.142 45.100 0.063 0.000 0.830 27 G HN -0.049 nan 8.290 nan 0.000 0.506 28 E N -0.435 119.718 120.200 -0.079 0.000 2.316 28 E HA 0.456 4.803 4.350 -0.005 0.000 0.275 28 E C -0.500 175.780 176.600 -0.533 0.000 1.029 28 E CA -0.468 55.779 56.400 -0.255 0.000 0.871 28 E CB 2.310 31.874 29.700 -0.227 0.000 1.022 28 E HN 0.209 nan 8.360 nan 0.000 0.418 29 V N 4.035 123.601 119.914 -0.580 0.000 2.547 29 V HA 0.415 4.532 4.120 -0.005 0.000 0.299 29 V C -0.803 174.720 176.094 -0.951 0.000 1.040 29 V CA -0.597 61.318 62.300 -0.642 0.000 0.913 29 V CB 0.592 32.177 31.823 -0.397 0.000 0.992 29 V HN 0.490 nan 8.190 nan 0.000 0.449 30 F N 2.769 122.506 119.950 -0.355 0.000 2.565 30 F HA 0.728 5.252 4.527 -0.004 0.000 0.313 30 F C -0.171 175.366 175.800 -0.438 0.000 1.091 30 F CA -0.962 56.641 58.000 -0.662 0.000 0.915 30 F CB 2.007 40.203 39.000 -1.340 0.000 1.208 30 F HN 0.125 nan 8.300 nan 0.000 0.453 31 V N 1.937 121.770 119.914 -0.135 0.000 2.604 31 V HA 0.878 4.994 4.120 -0.005 0.000 0.305 31 V C -0.724 175.460 176.094 0.151 0.000 1.043 31 V CA -0.868 61.382 62.300 -0.085 0.000 0.888 31 V CB 1.740 33.412 31.823 -0.253 0.000 0.995 31 V HN 0.920 nan 8.190 nan 0.000 0.429 32 A N 3.638 126.507 122.820 0.082 0.000 2.569 32 A HA 0.903 5.219 4.320 -0.005 0.000 0.282 32 A C -0.390 177.206 177.584 0.019 0.000 1.165 32 A CA 0.014 52.136 52.037 0.142 0.000 0.747 32 A CB 1.093 20.194 19.000 0.168 0.000 1.215 32 A HN 1.321 nan 8.150 nan 0.000 0.431 33 A N 3.432 126.244 122.820 -0.014 0.000 2.384 33 A HA 1.009 5.326 4.320 -0.005 0.000 0.312 33 A C -3.050 174.516 177.584 -0.030 0.000 1.113 33 A CA -2.023 49.977 52.037 -0.061 0.000 0.779 33 A CB 1.024 19.937 19.000 -0.144 0.000 1.307 33 A HN 0.466 nan 8.150 nan 0.000 0.436 34 P HA 0.140 nan 4.420 nan 0.000 0.273 34 P C -0.330 176.978 177.300 0.012 0.000 1.250 34 P CA -0.298 62.807 63.100 0.009 0.000 0.793 34 P CB 0.381 32.093 31.700 0.020 0.000 1.011 49 H N 0.514 119.580 119.070 -0.006 0.000 2.496 49 H HA 0.828 5.381 4.556 -0.005 0.000 0.342 49 H C -2.162 173.155 175.328 -0.018 0.000 1.170 49 H CA -1.842 54.201 56.048 -0.008 0.000 1.274 49 H CB 0.932 30.692 29.762 -0.002 0.000 1.538 49 H HN 0.314 nan 8.280 nan 0.000 0.542 50 P HA 0.242 nan 4.420 nan 0.000 0.288 50 P C -1.029 176.195 177.300 -0.127 0.000 1.267 50 P CA -0.584 62.472 63.100 -0.074 0.000 0.815 50 P CB 2.036 33.725 31.700 -0.019 0.000 0.989 51 V N 3.306 123.124 119.914 -0.159 0.000 2.841 51 V HA 0.482 4.598 4.120 -0.005 0.000 0.310 51 V C -0.018 175.992 176.094 -0.140 0.000 1.090 51 V CA -0.848 61.356 62.300 -0.159 0.000 0.930 51 V CB 2.446 34.134 31.823 -0.226 0.000 1.014 51 V HN 0.574 nan 8.190 nan 0.000 0.425 52 R N 2.339 122.756 120.500 -0.139 0.000 2.732 52 R HA 0.948 5.285 4.340 -0.005 0.000 0.278 52 R C -0.627 175.455 176.300 -0.363 0.000 0.976 52 R CA -0.711 55.250 56.100 -0.232 0.000 0.963 52 R CB 2.133 32.325 30.300 -0.181 0.000 1.150 52 R HN 0.880 nan 8.270 nan 0.000 0.478 53 A N 1.640 124.128 122.820 -0.555 0.000 2.594 53 A HA 0.730 5.047 4.320 -0.005 0.000 0.295 53 A C -1.881 175.366 177.584 -0.562 0.000 1.071 53 A CA -0.722 51.065 52.037 -0.416 0.000 0.685 53 A CB 1.470 20.433 19.000 -0.063 0.000 1.285 53 A HN 0.595 nan 8.150 nan 0.000 0.405 54 Y N -0.104 120.329 120.300 0.222 0.000 2.492 54 Y HA 0.563 5.110 4.550 -0.005 0.000 0.346 54 Y C -2.579 173.215 175.900 -0.177 0.000 0.997 54 Y CA -2.567 55.581 58.100 0.079 0.000 1.025 54 Y CB 1.606 40.108 38.460 0.070 0.000 1.263 54 Y HN 0.437 nan 8.280 nan 0.000 0.454 55 P HA 0.037 nan 4.420 nan 0.000 0.268 55 P C -0.757 176.501 177.300 -0.070 0.000 1.208 55 P CA 0.509 63.287 63.100 -0.537 0.000 0.777 55 P CB 0.460 31.983 31.700 -0.296 0.000 0.875 56 H N 2.276 121.263 119.070 -0.138 0.000 2.865 56 H HA 0.317 4.869 4.556 -0.006 0.000 0.362 56 H C -2.657 172.699 175.328 0.047 0.000 1.114 56 H CA -2.074 53.976 56.048 0.004 0.000 1.208 56 H CB 2.434 32.229 29.762 0.056 0.000 1.727 56 H HN 0.282 nan 8.280 nan 0.000 0.534 57 P HA 0.080 nan 4.420 nan 0.000 0.287 57 P C -0.318 176.877 177.300 -0.175 0.000 1.281 57 P CA -0.453 62.555 63.100 -0.154 0.000 0.781 57 P CB 1.236 32.830 31.700 -0.176 0.000 0.903 58 S N 4.911 120.552 115.700 -0.098 0.000 2.585 58 S HA 0.368 4.835 4.470 -0.005 0.000 0.273 58 S C -1.362 172.996 174.600 -0.404 0.000 1.339 58 S CA -0.823 57.188 58.200 -0.316 0.000 1.028 58 S CB -0.701 62.497 63.200 -0.003 0.000 0.906 58 S HN 0.413 nan 8.310 nan 0.000 0.528 63 P HA 0.051 nan 4.420 nan 0.000 0.266 63 P C -0.441 176.469 177.300 -0.651 0.000 1.180 63 P CA 0.322 63.183 63.100 -0.399 0.000 0.765 63 P CB 0.173 31.596 31.700 -0.462 0.000 0.806 64 H N 3.741 122.507 119.070 -0.508 0.000 2.742 64 H HA 0.202 4.754 4.556 -0.007 0.000 0.302 64 H C -1.011 174.066 175.328 -0.419 0.000 1.069 64 H CA -0.051 55.773 56.048 -0.373 0.000 1.446 64 H CB -0.085 29.576 29.762 -0.167 0.000 1.462 64 H HN 0.158 nan 8.280 nan 0.000 0.499 65 F N 5.913 125.560 119.950 -0.504 0.000 2.495 65 F HA 0.343 4.865 4.527 -0.007 0.000 0.327 65 F C -2.003 173.530 175.800 -0.446 0.000 1.103 65 F CA -2.947 54.844 58.000 -0.347 0.000 0.949 65 F CB 1.477 40.453 39.000 -0.039 0.000 1.142 65 F HN 0.478 nan 8.300 nan 0.000 0.457 66 P HA 0.350 nan 4.420 nan 0.000 0.271 66 P C -0.999 176.471 177.300 0.283 0.000 1.226 66 P CA 0.049 63.269 63.100 0.200 0.000 0.765 66 P CB 0.837 32.773 31.700 0.395 0.000 0.835 67 A N 3.383 126.415 122.820 0.354 0.000 2.435 67 A HA 0.849 5.166 4.320 -0.005 0.000 0.296 67 A C -1.691 176.141 177.584 0.412 0.000 1.147 67 A CA -0.513 51.771 52.037 0.412 0.000 0.775 67 A CB 1.255 20.532 19.000 0.462 0.000 1.340 67 A HN 0.436 nan 8.150 nan 0.000 0.427 68 Y N -0.432 120.040 120.300 0.288 0.000 2.480 68 Y HA 0.461 5.007 4.550 -0.006 0.000 0.329 68 Y C -0.043 175.913 175.900 0.093 0.000 1.127 68 Y CA -0.476 57.750 58.100 0.211 0.000 1.037 68 Y CB 1.944 40.516 38.460 0.187 0.000 1.320 68 Y HN 0.833 nan 8.280 nan 0.000 0.446 69 R N 2.505 123.116 120.500 0.185 0.000 2.295 69 R HA 0.794 5.130 4.340 -0.005 0.000 0.324 69 R C -1.961 174.400 176.300 0.101 0.000 0.968 69 R CA -0.752 55.385 56.100 0.061 0.000 0.837 69 R CB 1.177 31.454 30.300 -0.037 0.000 1.133 69 R HN 0.328 nan 8.270 nan 0.000 0.450 70 V N 4.682 124.629 119.914 0.056 0.000 2.370 70 V HA 0.301 4.418 4.120 -0.005 0.000 0.279 70 V C 0.596 176.700 176.094 0.017 0.000 1.029 70 V CA -0.889 61.420 62.300 0.014 0.000 0.870 70 V CB 1.196 33.020 31.823 0.001 0.000 0.984 70 V HN 0.758 nan 8.190 nan 0.000 0.451 71 R N 4.173 124.676 120.500 0.005 0.000 3.247 71 R HA 0.506 4.843 4.340 -0.005 0.000 0.212 71 R C 0.571 176.883 176.300 0.021 0.000 1.604 71 R CA 0.145 56.270 56.100 0.043 0.000 1.279 71 R CB 0.136 30.480 30.300 0.074 0.000 1.277 71 R HN 0.945 nan 8.270 nan 0.000 0.669 72 G N 0.040 108.858 108.800 0.030 0.000 2.340 72 G HA2 0.074 4.031 3.960 -0.005 0.000 0.299 72 G HA3 0.074 4.031 3.960 -0.005 0.000 0.299 72 G C -0.482 174.451 174.900 0.054 0.000 1.291 72 G CA -0.707 44.417 45.100 0.040 0.000 0.841 72 G HN 0.255 nan 8.290 nan 0.000 0.500 73 T N -1.244 113.359 114.554 0.082 0.000 2.726 73 T HA 0.474 4.820 4.350 -0.005 0.000 0.294 73 T C -1.564 173.169 174.700 0.054 0.000 1.013 73 T CA -0.573 61.572 62.100 0.076 0.000 0.996 73 T CB 1.715 70.644 68.868 0.103 0.000 1.016 73 T HN 0.125 nan 8.240 nan 0.000 0.529 74 P HA 0.069 nan 4.420 nan 0.000 0.217 74 P C 1.752 179.077 177.300 0.042 0.000 1.151 74 P CA 1.363 64.483 63.100 0.033 0.000 0.828 74 P CB -0.357 31.358 31.700 0.026 0.000 0.788 75 A N 0.224 123.074 122.820 0.049 0.000 1.917 75 A HA -0.271 4.046 4.320 -0.005 0.000 0.219 75 A C 1.994 179.628 177.584 0.083 0.000 1.182 75 A CA 2.284 54.354 52.037 0.055 0.000 0.633 75 A CB -1.582 17.448 19.000 0.050 0.000 0.819 75 A HN 0.105 nan 8.150 nan 0.000 0.448 76 D N -0.320 120.126 120.400 0.076 0.000 2.116 76 D HA -0.158 4.479 4.640 -0.005 0.000 0.193 76 D C 2.062 178.374 176.300 0.019 0.000 0.998 76 D CA 1.588 55.608 54.000 0.033 0.000 0.836 76 D CB -0.792 40.004 40.800 -0.007 0.000 0.951 76 D HN 0.487 nan 8.370 nan 0.000 0.449 77 C N 0.270 119.586 119.300 0.027 0.000 2.413 77 C HA -0.100 4.356 4.460 -0.005 0.000 0.276 77 C C 2.966 177.986 174.990 0.050 0.000 1.248 77 C CA 0.223 59.257 59.018 0.026 0.000 1.742 77 C CB -0.916 26.840 27.740 0.026 0.000 2.017 77 C HN 0.182 nan 8.230 nan 0.000 0.481 78 V N 1.311 121.274 119.914 0.082 0.000 2.295 78 V HA -0.209 3.908 4.120 -0.005 0.000 0.246 78 V C 2.711 178.901 176.094 0.161 0.000 1.049 78 V CA 2.266 64.646 62.300 0.132 0.000 1.024 78 V CB -1.259 30.661 31.823 0.162 0.000 0.648 78 V HN 0.611 nan 8.190 nan 0.000 0.447 79 A N -0.354 122.577 122.820 0.185 0.000 1.873 79 A HA -0.178 4.139 4.320 -0.005 0.000 0.215 79 A C 2.165 179.729 177.584 -0.034 0.000 1.186 79 A CA 2.021 54.124 52.037 0.110 0.000 0.616 79 A CB -0.589 18.495 19.000 0.140 0.000 0.823 79 A HN 0.457 nan 8.150 nan 0.000 0.442 80 L N -0.200 120.994 121.223 -0.047 0.000 2.201 80 L HA 0.021 4.358 4.340 -0.005 0.000 0.212 80 L C 2.316 179.100 176.870 -0.143 0.000 1.105 80 L CA 1.777 56.549 54.840 -0.114 0.000 0.775 80 L CB -0.448 41.526 42.059 -0.141 0.000 0.913 80 L HN 0.331 nan 8.230 nan 0.000 0.440 81 G N -0.732 108.036 108.800 -0.054 0.000 2.403 81 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.216 81 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.216 81 G C 1.477 176.375 174.900 -0.003 0.000 1.154 81 G CA 0.676 45.789 45.100 0.022 0.000 0.784 81 G HN 0.385 nan 8.290 nan 0.000 0.538 82 L N -0.241 120.966 121.223 -0.027 0.000 2.201 82 L HA -0.011 4.326 4.340 -0.005 0.000 0.212 82 L C 2.542 179.334 176.870 -0.131 0.000 1.105 82 L CA 1.229 56.025 54.840 -0.072 0.000 0.775 82 L CB -0.437 41.541 42.059 -0.135 0.000 0.913 82 L HN 0.301 nan 8.230 nan 0.000 0.440 83 H N 0.292 119.217 119.070 -0.243 0.000 2.403 83 H HA -0.010 4.545 4.556 -0.002 0.000 0.298 83 H C 2.080 177.208 175.328 -0.332 0.000 1.059 83 H CA 1.269 57.160 56.048 -0.263 0.000 1.363 83 H CB 0.235 29.844 29.762 -0.254 0.000 1.410 83 H HN 0.153 nan 8.280 nan 0.000 0.528 84 L N -1.307 119.595 121.223 -0.535 0.000 2.249 84 L HA 0.057 4.394 4.340 -0.005 0.000 0.207 84 L C 0.922 177.259 176.870 -0.888 0.000 1.090 84 L CA 0.672 54.999 54.840 -0.855 0.000 0.802 84 L CB 0.060 41.363 42.059 -1.261 0.000 0.947 84 L HN 0.257 nan 8.230 nan 0.000 0.453 85 F N -0.687 119.026 119.950 -0.394 0.000 2.746 85 F HA 0.314 4.836 4.527 -0.009 0.000 0.320 85 F C 1.582 177.116 175.800 -0.442 0.000 1.097 85 F CA -0.649 56.998 58.000 -0.588 0.000 1.195 85 F CB 0.035 38.497 39.000 -0.896 0.000 1.056 85 F HN -0.099 nan 8.300 nan 0.000 0.562 86 G N 2.688 111.396 108.800 -0.153 0.000 2.559 86 G HA2 0.251 4.208 3.960 -0.005 0.000 0.235 86 G HA3 0.251 4.208 3.960 -0.005 0.000 0.235 86 G C -2.067 172.771 174.900 -0.103 0.000 1.266 86 G CA -0.661 44.374 45.100 -0.109 0.000 0.847 86 G HN -0.064 nan 8.290 nan 0.000 0.583 87 P HA 0.349 nan 4.420 nan 0.000 0.274 87 P C -0.760 176.549 177.300 0.014 0.000 1.231 87 P CA -0.285 62.798 63.100 -0.029 0.000 0.790 87 P CB 1.548 33.239 31.700 -0.015 0.000 0.951 88 V N 1.979 121.905 119.914 0.020 0.000 2.823 88 V HA 0.224 4.341 4.120 -0.005 0.000 0.312 88 V C 0.593 176.709 176.094 0.036 0.000 1.072 88 V CA -0.327 62.010 62.300 0.062 0.000 0.937 88 V CB 2.099 33.965 31.823 0.070 0.000 1.013 88 V HN 0.568 nan 8.190 nan 0.000 0.430 89 D N 1.665 122.090 120.400 0.043 0.000 2.422 89 D HA 0.200 4.837 4.640 -0.005 0.000 0.218 89 D C -0.132 176.156 176.300 -0.021 0.000 1.047 89 D CA 0.509 54.516 54.000 0.012 0.000 0.885 89 D CB 1.670 42.488 40.800 0.030 0.000 1.035 89 D HN 0.252 nan 8.370 nan 0.000 0.502 90 L N 1.177 122.397 121.223 -0.005 0.000 2.436 90 L HA 0.367 4.704 4.340 -0.005 0.000 0.268 90 L C -1.539 175.323 176.870 -0.013 0.000 0.974 90 L CA -0.808 54.007 54.840 -0.042 0.000 0.826 90 L CB 2.456 44.504 42.059 -0.018 0.000 1.291 90 L HN -0.352 nan 8.230 nan 0.000 0.406 91 V N 6.252 126.153 119.914 -0.022 0.000 2.347 91 V HA 0.471 4.588 4.120 -0.005 0.000 0.280 91 V C -0.186 175.926 176.094 0.031 0.000 1.021 91 V CA -0.409 61.899 62.300 0.014 0.000 0.847 91 V CB 1.369 33.216 31.823 0.040 0.000 0.990 91 V HN 0.592 nan 8.190 nan 0.000 0.444 92 L N 4.183 125.412 121.223 0.009 0.000 2.296 92 L HA 0.583 4.919 4.340 -0.005 0.000 0.286 92 L C 0.151 177.023 176.870 0.004 0.000 1.023 92 L CA -0.087 54.772 54.840 0.032 0.000 0.812 92 L CB 1.872 43.867 42.059 -0.107 0.000 1.223 92 L HN 0.617 nan 8.230 nan 0.000 0.421 93 S N 2.260 118.019 115.700 0.098 0.000 2.530 93 S HA 0.896 5.363 4.470 -0.005 0.000 0.322 93 S C -0.091 174.564 174.600 0.092 0.000 1.085 93 S CA 0.228 58.459 58.200 0.051 0.000 1.096 93 S CB 1.078 64.309 63.200 0.052 0.000 0.988 93 S HN 0.981 nan 8.310 nan 0.000 0.466 94 G N 2.495 111.289 108.800 -0.010 0.000 2.302 94 G HA2 0.089 4.046 3.960 -0.005 0.000 0.264 94 G HA3 0.089 4.046 3.960 -0.005 0.000 0.264 94 G C -1.397 173.427 174.900 -0.125 0.000 1.335 94 G CA -0.296 44.808 45.100 0.005 0.000 0.982 94 G HN 0.953 nan 8.290 nan 0.000 0.473 95 V N 1.505 121.347 119.914 -0.121 0.000 2.488 95 V HA 0.394 4.511 4.120 -0.005 0.000 0.277 95 V C 0.785 176.928 176.094 0.081 0.000 1.046 95 V CA -0.304 62.029 62.300 0.054 0.000 0.986 95 V CB 1.061 32.955 31.823 0.119 0.000 0.989 95 V HN 0.761 nan 8.190 nan 0.000 0.475 96 N N 4.138 122.905 118.700 0.111 0.000 2.518 96 N HA 0.178 4.915 4.740 -0.005 0.000 0.266 96 N C -0.738 174.852 175.510 0.135 0.000 1.196 96 N CA -0.379 52.730 53.050 0.098 0.000 0.947 96 N CB 0.727 39.259 38.487 0.076 0.000 1.098 96 N HN 0.427 nan 8.380 nan 0.000 0.450 97 L N 2.947 124.248 121.223 0.129 0.000 2.334 97 L HA 0.539 4.876 4.340 -0.005 0.000 0.286 97 L C 0.825 177.745 176.870 0.084 0.000 1.108 97 L CA -0.017 54.902 54.840 0.132 0.000 0.875 97 L CB -0.398 41.743 42.059 0.136 0.000 1.246 97 L HN 0.756 nan 8.230 nan 0.000 0.439 98 G N 1.061 109.901 108.800 0.067 0.000 2.435 98 G HA2 0.142 4.099 3.960 -0.005 0.000 0.603 98 G HA3 0.142 4.099 3.960 -0.005 0.000 0.603 98 G C -0.377 174.544 174.900 0.034 0.000 1.496 98 G CA -0.449 44.677 45.100 0.045 0.000 0.896 98 G HN 0.665 nan 8.290 nan 0.000 0.657 99 S N 0.555 116.265 115.700 0.016 0.000 2.587 99 S HA 0.560 5.027 4.470 -0.005 0.000 0.260 99 S C 0.408 175.003 174.600 -0.009 0.000 1.353 99 S CA 0.333 58.530 58.200 -0.004 0.000 0.995 99 S CB 1.085 64.275 63.200 -0.016 0.000 0.912 99 S HN 0.906 nan 8.310 nan 0.000 0.568 100 N N 0.917 119.593 118.700 -0.039 0.000 2.679 100 N HA 0.308 5.045 4.740 -0.005 0.000 0.240 100 N C -1.512 173.939 175.510 -0.097 0.000 1.537 100 N CA -0.120 52.889 53.050 -0.067 0.000 0.793 100 N CB 0.330 38.788 38.487 -0.048 0.000 1.391 100 N HN 0.539 nan 8.380 nan 0.000 0.524 101 L N -0.761 120.400 121.223 -0.103 0.000 2.331 101 L HA 0.681 5.018 4.340 -0.005 0.000 0.268 101 L C 1.728 178.537 176.870 -0.101 0.000 1.015 101 L CA -0.290 54.500 54.840 -0.084 0.000 0.807 101 L CB 0.928 42.960 42.059 -0.046 0.000 1.293 101 L HN 0.334 nan 8.230 nan 0.000 0.451 102 G N 0.534 109.321 108.800 -0.021 0.000 2.698 102 G HA2 -0.421 3.536 3.960 -0.005 0.000 0.346 102 G HA3 -0.421 3.536 3.960 -0.005 0.000 0.346 102 G C 1.087 176.029 174.900 0.069 0.000 1.287 102 G CA 0.992 46.126 45.100 0.058 0.000 0.990 102 G HN 1.015 nan 8.290 nan 0.000 0.545 103 H N 1.238 120.393 119.070 0.142 0.000 2.422 103 H HA -0.018 4.535 4.556 -0.005 0.000 0.298 103 H C 2.236 177.615 175.328 0.085 0.000 1.098 103 H CA 1.932 58.085 56.048 0.175 0.000 1.315 103 H CB -0.663 29.138 29.762 0.065 0.000 1.382 103 H HN 0.772 nan 8.280 nan 0.000 0.523 104 E N 0.977 120.727 120.200 -0.750 0.000 2.171 104 E HA -0.128 4.218 4.350 -0.005 0.000 0.197 104 E C 2.468 178.734 176.600 -0.556 0.000 0.997 104 E CA 1.107 57.061 56.400 -0.744 0.000 0.810 104 E CB -0.100 29.334 29.700 -0.443 0.000 0.738 104 E HN 0.526 nan 8.360 nan 0.000 0.467 105 I N 0.118 120.531 120.570 -0.260 0.000 2.113 105 I HA -0.322 3.845 4.170 -0.005 0.000 0.242 105 I C 2.048 178.052 176.117 -0.189 0.000 1.064 105 I CA 1.565 62.743 61.300 -0.203 0.000 1.320 105 I CB -0.524 37.360 38.000 -0.194 0.000 1.028 105 I HN 0.263 nan 8.210 nan 0.000 0.406 106 W N 0.977 122.126 121.300 -0.251 0.000 2.275 106 W HA -0.283 4.374 4.660 -0.005 0.000 0.321 106 W C 2.503 178.967 176.519 -0.090 0.000 1.269 106 W CA 2.079 59.334 57.345 -0.150 0.000 1.274 106 W CB -0.855 28.551 29.460 -0.090 0.000 1.141 106 W HN 0.432 nan 8.180 nan 0.000 0.493 107 H N -2.568 116.639 119.070 0.228 0.000 2.505 107 H HA 0.370 4.922 4.556 -0.006 0.000 0.289 107 H C 0.355 175.721 175.328 0.063 0.000 1.052 107 H CA 0.190 56.314 56.048 0.127 0.000 1.156 107 H CB -0.211 29.614 29.762 0.106 0.000 1.507 107 H HN -0.129 nan 8.280 nan 0.000 0.548 108 S N 0.814 116.556 115.700 0.071 0.000 2.505 108 S HA 0.253 4.719 4.470 -0.005 0.000 0.276 108 S C 1.475 176.107 174.600 0.054 0.000 1.274 108 S CA -0.068 58.169 58.200 0.062 0.000 1.053 108 S CB 0.946 64.134 63.200 -0.021 0.000 0.919 108 S HN 0.590 nan 8.310 nan 0.000 0.490 109 G N 3.399 112.238 108.800 0.065 0.000 2.396 109 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.214 109 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.214 109 G C 1.328 176.246 174.900 0.029 0.000 1.166 109 G CA 0.959 46.087 45.100 0.047 0.000 0.793 109 G HN 0.704 nan 8.290 nan 0.000 0.533 110 T N 1.044 115.616 114.554 0.030 0.000 2.684 110 T HA -0.134 4.213 4.350 -0.005 0.000 0.267 110 T C 2.508 177.217 174.700 0.014 0.000 1.036 110 T CA 1.370 63.486 62.100 0.026 0.000 1.148 110 T CB -0.291 68.598 68.868 0.035 0.000 0.863 110 T HN 0.041 nan 8.240 nan 0.000 0.436 111 V N 1.501 121.412 119.914 -0.005 0.000 2.427 111 V HA -0.105 4.012 4.120 -0.005 0.000 0.248 111 V C 2.832 178.906 176.094 -0.034 0.000 1.051 111 V CA 1.509 63.790 62.300 -0.032 0.000 1.048 111 V CB -1.081 30.700 31.823 -0.070 0.000 0.666 111 V HN 0.529 nan 8.190 nan 0.000 0.456 112 A N -0.152 122.656 122.820 -0.021 0.000 2.019 112 A HA -0.074 4.242 4.320 -0.005 0.000 0.219 112 A C 2.377 179.950 177.584 -0.019 0.000 1.164 112 A CA 1.887 53.910 52.037 -0.023 0.000 0.644 112 A CB -0.541 18.458 19.000 -0.001 0.000 0.805 112 A HN 0.554 nan 8.150 nan 0.000 0.449 113 A N -0.059 122.761 122.820 -0.001 0.000 1.873 113 A HA 0.220 4.537 4.320 -0.005 0.000 0.215 113 A C 2.514 180.103 177.584 0.009 0.000 1.186 113 A CA 1.872 53.914 52.037 0.008 0.000 0.616 113 A CB -1.046 17.965 19.000 0.017 0.000 0.823 113 A HN 1.010 nan 8.150 nan 0.000 0.442 114 A N -0.082 122.746 122.820 0.014 0.000 1.902 114 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 114 A C 2.105 179.698 177.584 0.015 0.000 1.181 114 A CA 2.109 54.162 52.037 0.027 0.000 0.623 114 A CB -0.481 18.541 19.000 0.036 0.000 0.818 114 A HN 0.559 nan 8.150 nan 0.000 0.443 115 K N -0.819 119.567 120.400 -0.024 0.000 2.152 115 K HA -0.253 4.064 4.320 -0.005 0.000 0.206 115 K C 2.205 178.775 176.600 -0.050 0.000 1.048 115 K CA 1.751 58.013 56.287 -0.041 0.000 0.933 115 K CB -0.122 32.326 32.500 -0.086 0.000 0.721 115 K HN 0.417 nan 8.250 nan 0.000 0.447 116 Q N 0.137 119.884 119.800 -0.090 0.000 2.050 116 Q HA -0.058 4.278 4.340 -0.005 0.000 0.202 116 Q C 1.943 177.807 176.000 -0.228 0.000 0.980 116 Q CA 2.247 57.913 55.803 -0.227 0.000 0.840 116 Q CB -0.875 27.776 28.738 -0.144 0.000 0.898 116 Q HN 0.414 nan 8.270 nan 0.000 0.424 117 G N -0.850 107.947 108.800 -0.004 0.000 2.440 117 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.218 117 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.218 117 G C 1.336 176.275 174.900 0.065 0.000 1.154 117 G CA 0.994 46.155 45.100 0.101 0.000 0.767 117 G HN 0.477 nan 8.290 nan 0.000 0.552 118 Y N 0.936 121.188 120.300 -0.080 0.000 2.145 118 Y HA 0.001 4.549 4.550 -0.004 0.000 0.286 118 Y C 2.670 178.520 175.900 -0.082 0.000 1.145 118 Y CA 1.289 59.343 58.100 -0.078 0.000 1.148 118 Y CB -0.227 38.185 38.460 -0.080 0.000 0.981 118 Y HN 0.088 nan 8.280 nan 0.000 0.507 119 L N -0.970 120.255 121.223 0.005 0.000 2.351 119 L HA -0.253 4.084 4.340 -0.005 0.000 0.220 119 L C 1.498 178.292 176.870 -0.128 0.000 1.127 119 L CA 1.185 55.956 54.840 -0.115 0.000 0.786 119 L CB -0.549 41.355 42.059 -0.259 0.000 0.914 119 L HN 0.259 nan 8.230 nan 0.000 0.443 120 F N -1.021 118.900 119.950 -0.049 0.000 2.693 120 F HA 0.217 4.743 4.527 -0.001 0.000 0.303 120 F C 1.698 177.429 175.800 -0.116 0.000 1.097 120 F CA 0.161 58.121 58.000 -0.065 0.000 1.330 120 F CB 0.550 39.524 39.000 -0.043 0.000 1.067 120 F HN 0.179 nan 8.300 nan 0.000 0.565 121 G N 1.061 109.831 108.800 -0.050 0.000 2.175 121 G HA2 -0.258 3.698 3.960 -0.005 0.000 0.244 121 G HA3 -0.258 3.698 3.960 -0.005 0.000 0.244 121 G C 0.007 174.788 174.900 -0.198 0.000 0.982 121 G CA -0.231 44.773 45.100 -0.160 0.000 0.641 121 G HN 0.223 nan 8.290 nan 0.000 0.527 122 L N 0.886 122.008 121.223 -0.167 0.000 2.334 122 L HA 0.692 5.029 4.340 -0.005 0.000 0.270 122 L C 0.786 177.515 176.870 -0.234 0.000 1.018 122 L CA -1.010 53.737 54.840 -0.154 0.000 0.811 122 L CB 1.653 43.682 42.059 -0.050 0.000 1.271 122 L HN 0.079 nan 8.230 nan 0.000 0.443 123 S N 0.800 116.313 115.700 -0.311 0.000 2.585 123 S HA 0.621 5.088 4.470 -0.005 0.000 0.273 123 S C -0.013 174.295 174.600 -0.486 0.000 1.339 123 S CA -0.489 57.325 58.200 -0.643 0.000 1.028 123 S CB 1.283 63.797 63.200 -1.143 0.000 0.906 123 S HN 0.730 nan 8.310 nan 0.000 0.528 124 A N 0.847 123.393 122.820 -0.458 0.000 2.574 124 A HA 0.846 5.163 4.320 -0.005 0.000 0.297 124 A C -1.121 176.528 177.584 0.109 0.000 1.062 124 A CA -0.529 51.453 52.037 -0.091 0.000 0.686 124 A CB 1.351 20.373 19.000 0.037 0.000 1.285 124 A HN 1.216 nan 8.150 nan 0.000 0.403 125 A N 0.146 123.089 122.820 0.205 0.000 2.520 125 A HA 0.922 5.239 4.320 -0.005 0.000 0.298 125 A C -0.380 177.324 177.584 0.201 0.000 1.051 125 A CA 0.083 52.263 52.037 0.238 0.000 0.690 125 A CB 1.353 20.583 19.000 0.383 0.000 1.281 125 A HN 2.510 nan 8.150 nan 0.000 0.402 126 A N 1.027 123.846 122.820 -0.002 0.000 2.330 126 A HA 0.849 5.166 4.320 -0.005 0.000 0.327 126 A C -1.327 176.176 177.584 -0.135 0.000 1.155 126 A CA -0.314 51.752 52.037 0.048 0.000 0.803 126 A CB 0.307 19.302 19.000 -0.008 0.000 1.208 126 A HN 0.773 nan 8.150 nan 0.000 0.477 127 F N 1.278 121.228 119.950 -0.001 0.000 2.493 127 F HA 0.625 5.149 4.527 -0.006 0.000 0.329 127 F C 0.475 176.284 175.800 0.015 0.000 1.126 127 F CA -0.122 57.883 58.000 0.008 0.000 0.937 127 F CB 2.494 41.500 39.000 0.010 0.000 1.146 127 F HN 0.497 nan 8.300 nan 0.000 0.442 128 S N 1.498 117.276 115.700 0.131 0.000 2.595 128 S HA 0.876 5.343 4.470 -0.005 0.000 0.281 128 S C -1.058 173.598 174.600 0.093 0.000 1.117 128 S CA -0.966 57.297 58.200 0.104 0.000 0.873 128 S CB 2.395 65.620 63.200 0.041 0.000 1.108 128 S HN 0.558 nan 8.310 nan 0.000 0.477 129 V N -0.733 119.238 119.914 0.094 0.000 2.733 129 V HA 0.724 4.840 4.120 -0.005 0.000 0.306 129 V C -2.901 173.209 176.094 0.027 0.000 1.084 129 V CA -2.301 60.032 62.300 0.056 0.000 0.905 129 V CB 1.571 33.448 31.823 0.089 0.000 1.010 129 V HN 0.717 nan 8.190 nan 0.000 0.424 134 E N 0.292 120.481 120.200 -0.019 0.000 2.355 134 E HA 0.681 5.028 4.350 -0.005 0.000 0.261 134 E C -0.450 176.130 176.600 -0.032 0.000 0.943 134 E CA -0.929 55.457 56.400 -0.024 0.000 0.806 134 E CB 2.538 32.219 29.700 -0.032 0.000 1.286 134 E HN 0.594 nan 8.360 nan 0.000 0.424 135 V N -2.124 117.765 119.914 -0.041 0.000 2.713 135 V HA 0.576 4.693 4.120 -0.005 0.000 0.307 135 V C -2.223 173.790 176.094 -0.135 0.000 1.052 135 V CA -1.972 60.291 62.300 -0.062 0.000 0.967 135 V CB 0.761 32.565 31.823 -0.031 0.000 1.019 135 V HN 0.712 nan 8.190 nan 0.000 0.459 136 P HA 0.259 nan 4.420 nan 0.000 0.279 136 P C -1.190 175.790 177.300 -0.533 0.000 1.239 136 P CA 0.126 62.964 63.100 -0.436 0.000 0.789 136 P CB 1.110 32.412 31.700 -0.663 0.000 0.933 137 D N 2.045 122.229 120.400 -0.360 0.000 2.479 137 D HA 0.126 4.763 4.640 -0.005 0.000 0.218 137 D C 0.492 176.682 176.300 -0.184 0.000 1.131 137 D CA -0.604 53.273 54.000 -0.205 0.000 0.916 137 D CB -0.304 40.451 40.800 -0.074 0.000 1.022 137 D HN 0.037 nan 8.370 nan 0.000 0.515 138 F N 2.533 122.530 119.950 0.078 0.000 2.171 138 F HA -0.055 4.469 4.527 -0.004 0.000 0.300 138 F C 2.534 178.388 175.800 0.090 0.000 1.090 138 F CA 1.011 59.063 58.000 0.088 0.000 1.293 138 F CB -0.778 38.275 39.000 0.090 0.000 1.013 138 F HN 0.517 nan 8.300 nan 0.000 0.486 139 A N 0.220 123.173 122.820 0.222 0.000 1.940 139 A HA -0.114 4.203 4.320 -0.005 0.000 0.219 139 A C 2.578 180.243 177.584 0.136 0.000 1.176 139 A CA 1.909 54.041 52.037 0.158 0.000 0.631 139 A CB -1.533 17.534 19.000 0.113 0.000 0.814 139 A HN 0.403 nan 8.150 nan 0.000 0.446 140 G N -1.044 107.827 108.800 0.119 0.000 2.511 140 G HA2 0.074 4.031 3.960 -0.005 0.000 0.217 140 G HA3 0.074 4.031 3.960 -0.005 0.000 0.217 140 G C 1.426 176.441 174.900 0.192 0.000 1.133 140 G CA 0.674 45.848 45.100 0.123 0.000 0.792 140 G HN 0.425 nan 8.290 nan 0.000 0.539 141 L N -0.565 120.785 121.223 0.211 0.000 2.307 141 L HA 0.168 4.505 4.340 -0.005 0.000 0.211 141 L C 2.743 179.803 176.870 0.316 0.000 1.099 141 L CA 0.152 55.171 54.840 0.298 0.000 0.816 141 L CB -0.257 41.968 42.059 0.277 0.000 0.952 141 L HN 0.171 nan 8.230 nan 0.000 0.455 142 R N 0.961 121.610 120.500 0.249 0.000 2.162 142 R HA -0.247 4.089 4.340 -0.005 0.000 0.245 142 R C -0.496 175.896 176.300 0.153 0.000 1.129 142 R CA 2.551 58.765 56.100 0.189 0.000 0.940 142 R CB -1.313 29.073 30.300 0.142 0.000 0.875 142 R HN 0.174 nan 8.270 nan 0.000 0.437 143 P HA -0.193 nan 4.420 nan 0.000 0.216 143 P C 0.354 177.615 177.300 -0.065 0.000 1.154 143 P CA 1.732 64.802 63.100 -0.049 0.000 0.865 143 P CB -0.222 31.381 31.700 -0.161 0.000 0.789 144 W N -1.271 120.089 121.300 0.100 0.000 2.467 144 W HA 0.031 4.687 4.660 -0.006 0.000 0.275 144 W C 2.144 178.747 176.519 0.141 0.000 1.239 144 W CA 0.221 57.633 57.345 0.113 0.000 1.266 144 W CB -0.644 28.885 29.460 0.115 0.000 1.112 144 W HN -0.103 nan 8.180 nan 0.000 0.576 145 L N -0.442 120.987 121.223 0.343 0.000 2.044 145 L HA -0.202 4.135 4.340 -0.005 0.000 0.205 145 L C 2.273 179.268 176.870 0.208 0.000 1.075 145 L CA 1.092 56.089 54.840 0.261 0.000 0.747 145 L CB -0.976 41.180 42.059 0.161 0.000 0.903 145 L HN 0.006 nan 8.230 nan 0.000 0.435 146 L N -0.785 120.561 121.223 0.204 0.000 1.989 146 L HA -0.226 4.111 4.340 -0.005 0.000 0.211 146 L C 2.874 179.888 176.870 0.241 0.000 1.071 146 L CA 1.059 56.077 54.840 0.296 0.000 0.749 146 L CB -0.727 41.455 42.059 0.205 0.000 0.890 146 L HN 0.276 nan 8.230 nan 0.000 0.431 147 R N 0.197 120.764 120.500 0.112 0.000 2.103 147 R HA -0.156 4.181 4.340 -0.005 0.000 0.242 147 R C 2.122 178.436 176.300 0.024 0.000 1.142 147 R CA 2.238 58.351 56.100 0.022 0.000 0.960 147 R CB -0.752 29.484 30.300 -0.106 0.000 0.858 147 R HN 0.343 nan 8.270 nan 0.000 0.439 148 T N 1.499 116.137 114.554 0.139 0.000 2.857 148 T HA -0.012 4.335 4.350 -0.005 0.000 0.266 148 T C 1.956 176.708 174.700 0.086 0.000 1.048 148 T CA 0.915 63.102 62.100 0.145 0.000 1.139 148 T CB -0.036 69.049 68.868 0.361 0.000 0.874 148 T HN 0.162 nan 8.240 nan 0.000 0.455 149 L N 0.569 121.817 121.223 0.042 0.000 2.027 149 L HA -0.090 4.247 4.340 -0.005 0.000 0.206 149 L C 2.716 179.438 176.870 -0.247 0.000 1.074 149 L CA 1.453 56.175 54.840 -0.196 0.000 0.745 149 L CB -0.489 41.161 42.059 -0.682 0.000 0.898 149 L HN 0.274 nan 8.230 nan 0.000 0.433 150 E N -0.504 119.641 120.200 -0.091 0.000 2.058 150 E HA -0.210 4.137 4.350 -0.005 0.000 0.194 150 E C 2.068 178.668 176.600 0.001 0.000 0.997 150 E CA 2.012 58.458 56.400 0.076 0.000 0.801 150 E CB -0.098 29.706 29.700 0.175 0.000 0.746 150 E HN 0.406 nan 8.360 nan 0.000 0.450 151 T N 1.259 115.776 114.554 -0.062 0.000 2.622 151 T HA -0.179 4.168 4.350 -0.005 0.000 0.266 151 T C 1.916 176.632 174.700 0.027 0.000 1.047 151 T CA 1.186 63.242 62.100 -0.072 0.000 1.159 151 T CB -0.408 68.259 68.868 -0.336 0.000 0.863 151 T HN 0.088 nan 8.240 nan 0.000 0.422 152 L N 0.534 121.765 121.223 0.013 0.000 2.051 152 L HA -0.118 4.219 4.340 -0.005 0.000 0.214 152 L C 2.350 179.119 176.870 -0.167 0.000 1.076 152 L CA 1.248 56.036 54.840 -0.087 0.000 0.758 152 L CB -0.703 41.341 42.059 -0.025 0.000 0.890 152 L HN 0.269 nan 8.230 nan 0.000 0.433 153 L N -0.485 120.729 121.223 -0.015 0.000 2.633 153 L HA -0.119 4.217 4.340 -0.005 0.000 0.235 153 L C 2.038 178.944 176.870 0.060 0.000 1.163 153 L CA 0.591 55.474 54.840 0.073 0.000 0.859 153 L CB -0.347 41.746 42.059 0.057 0.000 0.973 153 L HN 0.220 nan 8.230 nan 0.000 0.451 154 R N -0.780 119.724 120.500 0.007 0.000 2.432 154 R HA 0.273 4.609 4.340 -0.005 0.000 0.260 154 R C 0.005 176.285 176.300 -0.033 0.000 0.935 154 R CA -0.206 55.898 56.100 0.008 0.000 1.080 154 R CB 0.446 30.753 30.300 0.012 0.000 1.155 154 R HN 0.233 nan 8.270 nan 0.000 0.531 155 L N 1.441 122.607 121.223 -0.095 0.000 2.379 155 L HA 0.204 4.541 4.340 -0.005 0.000 0.269 155 L C 0.102 176.979 176.870 0.010 0.000 1.084 155 L CA -0.700 54.055 54.840 -0.142 0.000 0.802 155 L CB 0.968 42.806 42.059 -0.369 0.000 1.175 155 L HN -0.067 nan 8.230 nan 0.000 0.448 156 E N 1.694 121.905 120.200 0.019 0.000 2.384 156 E HA 0.186 4.533 4.350 -0.005 0.000 0.266 156 E C -0.711 176.005 176.600 0.194 0.000 1.012 156 E CA 0.108 56.556 56.400 0.081 0.000 0.901 156 E CB 0.395 30.121 29.700 0.042 0.000 0.967 156 E HN 0.310 nan 8.360 nan 0.000 0.435 157 R N 2.925 123.542 120.500 0.193 0.000 2.643 157 R HA 0.457 4.793 4.340 -0.005 0.000 0.272 157 R C -1.843 174.515 176.300 0.097 0.000 0.995 157 R CA -1.757 54.468 56.100 0.208 0.000 1.032 157 R CB 0.194 30.581 30.300 0.144 0.000 1.126 157 R HN 0.517 nan 8.270 nan 0.000 0.505 158 P HA 0.220 nan 4.420 nan 0.000 0.276 158 P C -1.147 176.319 177.300 0.276 0.000 1.252 158 P CA -0.220 62.878 63.100 -0.004 0.000 0.802 158 P CB 0.537 32.076 31.700 -0.269 0.000 1.035 159 F N -0.607 119.526 119.950 0.304 0.000 2.645 159 F HA 0.648 5.172 4.527 -0.004 0.000 0.310 159 F C -2.022 173.987 175.800 0.347 0.000 1.102 159 F CA -1.624 56.582 58.000 0.344 0.000 0.952 159 F CB 1.125 40.221 39.000 0.160 0.000 1.326 159 F HN 0.149 nan 8.300 nan 0.000 0.456 160 L N 3.497 124.923 121.223 0.339 0.000 2.415 160 L HA 0.800 5.137 4.340 -0.005 0.000 0.268 160 L C -1.792 175.171 176.870 0.155 0.000 0.984 160 L CA -0.656 54.221 54.840 0.062 0.000 0.853 160 L CB 1.459 43.210 42.059 -0.513 0.000 1.215 160 L HN 0.654 nan 8.230 nan 0.000 0.419 161 V N 4.198 124.264 119.914 0.253 0.000 2.656 161 V HA 0.518 4.635 4.120 -0.005 0.000 0.307 161 V C -0.477 175.607 176.094 -0.017 0.000 1.051 161 V CA -0.769 61.615 62.300 0.139 0.000 0.893 161 V CB 2.114 34.064 31.823 0.211 0.000 0.999 161 V HN 0.772 nan 8.190 nan 0.000 0.426 162 N N 3.388 122.043 118.700 -0.074 0.000 2.422 162 N HA 0.525 5.262 4.740 -0.005 0.000 0.266 162 N C -1.104 174.270 175.510 -0.227 0.000 1.007 162 N CA -0.088 52.875 53.050 -0.145 0.000 0.941 162 N CB 1.512 39.928 38.487 -0.118 0.000 1.115 162 N HN 0.400 nan 8.380 nan 0.000 0.492 163 V N 3.593 123.301 119.914 -0.342 0.000 2.495 163 V HA 0.473 4.590 4.120 -0.005 0.000 0.298 163 V C -0.580 175.361 176.094 -0.255 0.000 1.031 163 V CA -0.887 61.172 62.300 -0.400 0.000 0.871 163 V CB 1.592 32.966 31.823 -0.748 0.000 0.988 163 V HN 0.697 nan 8.190 nan 0.000 0.432 164 N N 3.690 122.269 118.700 -0.201 0.000 2.399 164 N HA 0.710 5.447 4.740 -0.005 0.000 0.284 164 N C -1.474 173.964 175.510 -0.121 0.000 1.025 164 N CA -0.447 52.529 53.050 -0.122 0.000 0.885 164 N CB 1.883 40.302 38.487 -0.114 0.000 1.339 164 N HN 0.484 nan 8.380 nan 0.000 0.487 165 L N 3.839 125.029 121.223 -0.054 0.000 2.287 165 L HA 0.592 4.928 4.340 -0.005 0.000 0.287 165 L C -2.013 174.800 176.870 -0.096 0.000 1.022 165 L CA -1.660 53.136 54.840 -0.073 0.000 0.814 165 L CB 1.218 43.301 42.059 0.040 0.000 1.217 165 L HN 0.391 nan 8.230 nan 0.000 0.420 166 P HA 0.163 nan 4.420 nan 0.000 0.274 166 P C 0.963 178.184 177.300 -0.131 0.000 1.256 166 P CA -0.483 62.526 63.100 -0.150 0.000 0.795 166 P CB 1.068 32.653 31.700 -0.193 0.000 1.038 167 L N -0.171 120.987 121.223 -0.109 0.000 2.013 167 L HA -0.151 4.185 4.340 -0.005 0.000 0.212 167 L C 1.380 178.201 176.870 -0.082 0.000 1.073 167 L CA 1.908 56.690 54.840 -0.096 0.000 0.753 167 L CB -0.608 41.399 42.059 -0.087 0.000 0.890 167 L HN 0.374 nan 8.230 nan 0.000 0.432 168 R N -0.746 119.697 120.500 -0.095 0.000 2.513 168 R HA 0.303 4.640 4.340 -0.005 0.000 0.283 168 R C -2.468 173.744 176.300 -0.147 0.000 1.535 168 R CA -1.605 54.458 56.100 -0.061 0.000 1.315 168 R CB 0.977 31.264 30.300 -0.022 0.000 1.163 168 R HN -0.038 nan 8.270 nan 0.000 0.573 169 P HA 0.029 nan 4.420 nan 0.000 0.272 169 P C -0.392 176.679 177.300 -0.382 0.000 1.223 169 P CA -0.292 62.416 63.100 -0.654 0.000 0.784 169 P CB 0.698 31.510 31.700 -1.480 0.000 0.923 170 K N 0.703 120.977 120.400 -0.209 0.000 2.860 170 K HA 0.603 4.920 4.320 -0.005 0.000 0.204 170 K C 0.099 176.835 176.600 0.227 0.000 1.127 170 K CA -0.632 55.753 56.287 0.163 0.000 1.050 170 K CB 0.203 32.795 32.500 0.153 0.000 0.745 170 K HN 0.608 nan 8.250 nan 0.000 0.459 171 G N 0.697 109.482 108.800 -0.025 0.000 2.327 171 G HA2 0.293 4.250 3.960 -0.005 0.000 0.291 171 G HA3 0.293 4.250 3.960 -0.005 0.000 0.291 171 G C -2.328 172.503 174.900 -0.115 0.000 1.290 171 G CA -0.885 44.218 45.100 0.005 0.000 0.857 171 G HN 0.125 nan 8.290 nan 0.000 0.520 172 F N -0.716 119.083 119.950 -0.252 0.000 2.664 172 F HA 0.932 5.456 4.527 -0.005 0.000 0.317 172 F C -1.331 174.304 175.800 -0.274 0.000 1.108 172 F CA -1.044 56.843 58.000 -0.188 0.000 0.957 172 F CB 2.207 41.191 39.000 -0.027 0.000 1.365 172 F HN 0.659 nan 8.300 nan 0.000 0.475 173 L N 3.040 123.561 121.223 -1.170 0.000 2.982 173 L HA 0.193 4.530 4.340 -0.005 0.000 0.262 173 L C -2.066 174.353 176.870 -0.752 0.000 0.932 173 L CA -0.303 54.184 54.840 -0.588 0.000 1.058 173 L CB 1.023 42.965 42.059 -0.195 0.000 1.665 173 L HN 0.771 nan 8.230 nan 0.000 0.499 174 W N 4.308 125.486 121.300 -0.204 0.000 2.356 174 W HA 0.434 5.090 4.660 -0.006 0.000 0.311 174 W C 0.815 177.288 176.519 -0.077 0.000 1.328 174 W CA 0.199 57.477 57.345 -0.112 0.000 1.251 174 W CB 1.366 30.846 29.460 0.034 0.000 1.280 174 W HN 0.493 nan 8.180 nan 0.000 0.524 175 T N 0.943 115.550 114.554 0.089 0.000 2.910 175 T HA 0.780 5.126 4.350 -0.005 0.000 0.287 175 T C -0.240 174.507 174.700 0.078 0.000 1.050 175 T CA -1.332 60.811 62.100 0.072 0.000 1.011 175 T CB 1.986 70.862 68.868 0.014 0.000 1.195 175 T HN 0.540 nan 8.240 nan 0.000 0.540 176 R N -0.036 120.498 120.500 0.056 0.000 2.856 176 R HA 0.574 4.911 4.340 -0.005 0.000 0.258 176 R C -0.380 175.937 176.300 0.029 0.000 1.066 176 R CA -1.050 55.073 56.100 0.038 0.000 1.045 176 R CB 1.128 31.445 30.300 0.029 0.000 1.178 176 R HN 0.758 nan 8.270 nan 0.000 0.499 177 Q N 1.203 121.015 119.800 0.021 0.000 2.314 177 Q HA 0.098 4.435 4.340 -0.005 0.000 0.258 177 Q C -0.761 175.271 176.000 0.052 0.000 0.954 177 Q CA -0.253 55.566 55.803 0.027 0.000 0.890 177 Q CB 1.230 29.980 28.738 0.019 0.000 1.210 177 Q HN 0.628 nan 8.270 nan 0.000 0.410 178 S N 3.120 118.862 115.700 0.069 0.000 2.481 178 S HA 0.266 4.733 4.470 -0.005 0.000 0.276 178 S C -0.708 173.964 174.600 0.120 0.000 1.247 178 S CA -0.612 57.639 58.200 0.086 0.000 1.053 178 S CB 0.348 63.608 63.200 0.100 0.000 0.925 178 S HN 0.478 nan 8.310 nan 0.000 0.491 179 V N 7.727 127.703 119.914 0.105 0.000 2.276 179 V HA 0.400 4.517 4.120 -0.005 0.000 0.268 179 V C 0.190 176.347 176.094 0.105 0.000 1.032 179 V CA -0.624 61.755 62.300 0.133 0.000 0.810 179 V CB 0.457 32.349 31.823 0.115 0.000 1.060 179 V HN 0.813 nan 8.190 nan 0.000 0.446 180 R N 2.238 122.815 120.500 0.128 0.000 2.486 180 R HA 0.815 5.152 4.340 -0.005 0.000 0.286 180 R C 0.179 176.520 176.300 0.068 0.000 0.999 180 R CA -0.381 55.736 56.100 0.029 0.000 0.993 180 R CB 1.911 32.149 30.300 -0.104 0.000 1.084 180 R HN 0.672 nan 8.270 nan 0.000 0.487 181 A N 2.252 125.064 122.820 -0.014 0.000 2.316 181 A HA 0.472 4.789 4.320 -0.005 0.000 0.284 181 A C -1.144 176.413 177.584 -0.045 0.000 1.115 181 A CA -0.148 51.919 52.037 0.050 0.000 0.812 181 A CB 0.364 19.373 19.000 0.015 0.000 1.064 181 A HN 0.610 nan 8.150 nan 0.000 0.489 182 Y N -0.545 119.749 120.300 -0.011 0.000 2.630 182 Y HA 0.581 5.128 4.550 -0.005 0.000 0.337 182 Y C 0.289 176.195 175.900 0.009 0.000 1.051 182 Y CA -0.654 57.444 58.100 -0.004 0.000 1.121 182 Y CB 1.823 40.277 38.460 -0.010 0.000 1.299 182 Y HN 0.729 nan 8.280 nan 0.000 0.498 183 E N 0.018 120.334 120.200 0.192 0.000 2.218 183 E HA 0.430 4.777 4.350 -0.005 0.000 0.263 183 E C -0.644 176.063 176.600 0.178 0.000 0.879 183 E CA -0.691 55.783 56.400 0.123 0.000 0.762 183 E CB 1.129 30.868 29.700 0.065 0.000 1.166 183 E HN 0.885 nan 8.360 nan 0.000 0.415 184 G N 3.570 112.453 108.800 0.139 0.000 2.716 184 G HA2 0.189 4.146 3.960 -0.005 0.000 0.296 184 G HA3 0.189 4.146 3.960 -0.005 0.000 0.296 184 G C 0.047 175.033 174.900 0.145 0.000 0.811 184 G CA -0.337 44.862 45.100 0.164 0.000 1.758 184 G HN 0.351 nan 8.290 nan 0.000 0.512 185 V N 2.952 123.002 119.914 0.225 0.000 2.446 185 V HA 0.092 4.209 4.120 -0.005 0.000 0.276 185 V C 0.210 176.457 176.094 0.254 0.000 1.030 185 V CA -0.029 62.383 62.300 0.186 0.000 1.033 185 V CB 1.037 32.953 31.823 0.154 0.000 0.993 185 V HN 0.339 nan 8.190 nan 0.000 0.477 186 V N 7.637 127.654 119.914 0.172 0.000 2.376 186 V HA 0.510 4.627 4.120 -0.005 0.000 0.287 186 V C -0.231 175.996 176.094 0.222 0.000 1.015 186 V CA -0.367 62.054 62.300 0.202 0.000 0.834 186 V CB 1.575 33.419 31.823 0.035 0.000 1.001 186 V HN 0.699 nan 8.190 nan 0.000 0.428 187 I N 5.501 126.269 120.570 0.331 0.000 2.418 187 I HA 0.467 4.634 4.170 -0.005 0.000 0.287 187 I C -2.683 173.649 176.117 0.357 0.000 1.008 187 I CA -2.307 59.168 61.300 0.292 0.000 1.104 187 I CB 2.081 40.220 38.000 0.231 0.000 1.264 187 I HN 0.346 nan 8.210 nan 0.000 0.438 188 P HA 0.207 nan 4.420 nan 0.000 0.265 188 P C 0.066 177.340 177.300 -0.042 0.000 1.193 188 P CA 0.154 63.295 63.100 0.068 0.000 0.765 188 P CB 0.877 32.593 31.700 0.027 0.000 0.823 189 G N 1.458 110.003 108.800 -0.426 0.000 2.721 189 G HA2 0.688 4.645 3.960 -0.005 0.000 0.296 189 G HA3 0.688 4.645 3.960 -0.005 0.000 0.296 189 G C -1.775 172.415 174.900 -1.183 0.000 1.383 189 G CA -0.711 44.017 45.100 -0.619 0.000 0.788 189 G HN 0.540 nan 8.290 nan 0.000 0.500 190 E N -0.059 119.623 120.200 -0.864 0.000 2.354 190 E HA 0.391 4.738 4.350 -0.005 0.000 0.283 190 E C -1.567 175.009 176.600 -0.039 0.000 0.938 190 E CA -0.927 55.158 56.400 -0.525 0.000 0.777 190 E CB 1.832 31.375 29.700 -0.262 0.000 1.222 190 E HN 0.519 nan 8.360 nan 0.000 0.423 191 D N 2.654 123.186 120.400 0.220 0.000 2.354 191 D HA 0.042 4.679 4.640 -0.005 0.000 0.238 191 D C -1.038 175.326 176.300 0.106 0.000 1.250 191 D CA -1.350 52.788 54.000 0.229 0.000 0.911 191 D CB 0.084 40.985 40.800 0.168 0.000 1.163 191 D HN 0.284 nan 8.370 nan 0.000 0.456 192 P HA -0.256 nan 4.420 nan 0.000 0.215 192 P C 1.682 179.004 177.300 0.038 0.000 1.157 192 P CA 1.427 64.562 63.100 0.059 0.000 0.874 192 P CB 0.069 31.802 31.700 0.055 0.000 0.790 193 M N -1.266 118.355 119.600 0.035 0.000 2.605 193 M HA -0.151 4.326 4.480 -0.005 0.000 0.269 193 M C 2.081 178.388 176.300 0.013 0.000 1.064 193 M CA 2.841 58.153 55.300 0.021 0.000 1.078 193 M CB -1.232 31.379 32.600 0.019 0.000 1.234 193 M HN 0.231 nan 8.290 nan 0.000 0.483 194 G N -1.912 106.894 108.800 0.011 0.000 4.142 194 G HA2 0.050 4.007 3.960 -0.005 0.000 0.200 194 G HA3 0.050 4.007 3.960 -0.005 0.000 0.200 194 G C 0.012 174.901 174.900 -0.018 0.000 0.811 194 G CA -0.627 44.469 45.100 -0.007 0.000 0.855 194 G HN 0.215 nan 8.290 nan 0.000 0.455 195 R N 2.361 122.861 120.500 0.000 0.000 2.502 195 R HA 0.234 4.570 4.340 -0.005 0.000 0.292 195 R C -2.179 174.115 176.300 -0.011 0.000 0.998 195 R CA -0.557 55.542 56.100 -0.001 0.000 1.056 195 R CB 0.527 30.839 30.300 0.020 0.000 0.939 195 R HN 0.245 nan 8.270 nan 0.000 0.411 196 P HA 0.232 nan 4.420 nan 0.000 0.278 196 P C -0.966 176.236 177.300 -0.164 0.000 1.258 196 P CA -0.127 62.844 63.100 -0.216 0.000 0.811 196 P CB 0.787 32.350 31.700 -0.230 0.000 1.063 197 F N -1.935 117.814 119.950 -0.335 0.000 3.169 197 F HA 0.622 5.146 4.527 -0.005 0.000 0.325 197 F C -2.056 173.452 175.800 -0.487 0.000 1.175 197 F CA -1.382 56.372 58.000 -0.411 0.000 0.887 197 F CB 0.433 39.247 39.000 -0.310 0.000 1.457 197 F HN 0.090 nan 8.300 nan 0.000 0.496 198 Y N 0.068 120.590 120.300 0.369 0.000 2.391 198 Y HA 0.450 4.997 4.550 -0.005 0.000 0.341 198 Y C -1.356 174.763 175.900 0.365 0.000 0.965 198 Y CA -1.135 57.118 58.100 0.256 0.000 1.067 198 Y CB 1.690 40.237 38.460 0.145 0.000 1.199 198 Y HN 0.622 nan 8.280 nan 0.000 0.450 199 W N 4.796 126.411 121.300 0.524 0.000 2.331 199 W HA 0.383 5.040 4.660 -0.006 0.000 0.306 199 W C -0.653 176.091 176.519 0.376 0.000 1.162 199 W CA -0.530 57.066 57.345 0.418 0.000 1.232 199 W CB 0.706 30.363 29.460 0.328 0.000 1.235 199 W HN 0.465 nan 8.180 nan 0.000 0.479 200 F N 4.690 124.882 119.950 0.403 0.000 2.311 200 F HA 0.620 5.144 4.527 -0.005 0.000 0.371 200 F C -0.082 175.854 175.800 0.225 0.000 1.083 200 F CA -0.860 57.279 58.000 0.232 0.000 1.113 200 F CB 0.438 39.513 39.000 0.124 0.000 1.349 200 F HN 0.354 nan 8.300 nan 0.000 0.470 201 A N 8.383 131.435 122.820 0.387 0.000 2.938 201 A HA 0.438 4.754 4.320 -0.005 0.000 0.344 201 A C -2.684 174.980 177.584 0.133 0.000 1.142 201 A CA -1.604 50.500 52.037 0.111 0.000 0.841 201 A CB -0.281 18.774 19.000 0.092 0.000 1.083 201 A HN 0.505 nan 8.150 nan 0.000 0.479 202 P HA 0.265 nan 4.420 nan 0.000 0.268 202 P C -0.509 176.928 177.300 0.228 0.000 1.208 202 P CA 0.148 63.382 63.100 0.224 0.000 0.777 202 P CB 0.702 32.431 31.700 0.048 0.000 0.875 203 R N 1.350 122.040 120.500 0.318 0.000 2.584 203 R HA 0.555 4.892 4.340 -0.005 0.000 0.276 203 R C -2.977 173.271 176.300 -0.087 0.000 1.046 203 R CA -2.129 54.066 56.100 0.157 0.000 0.906 203 R CB 1.585 31.921 30.300 0.060 0.000 1.215 203 R HN 0.204 nan 8.270 nan 0.000 0.449 204 P HA 0.018 nan 4.420 nan 0.000 0.271 204 P C 0.216 177.313 177.300 -0.339 0.000 1.216 204 P CA -0.486 62.143 63.100 -0.785 0.000 0.771 204 P CB 0.899 32.226 31.700 -0.621 0.000 0.864 205 L N 2.251 123.300 121.223 -0.290 0.000 2.017 205 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 205 L C 1.455 178.258 176.870 -0.112 0.000 1.073 205 L CA 2.327 57.081 54.840 -0.143 0.000 0.745 205 L CB -1.224 40.774 42.059 -0.101 0.000 0.894 205 L HN 0.539 nan 8.230 nan 0.000 0.432 206 K N -2.161 118.165 120.400 -0.124 0.000 2.279 206 K HA 0.492 4.809 4.320 -0.005 0.000 0.238 206 K C -0.325 176.228 176.600 -0.077 0.000 1.084 206 K CA -0.804 55.434 56.287 -0.082 0.000 0.885 206 K CB 0.518 32.980 32.500 -0.063 0.000 1.319 206 K HN -0.231 nan 8.250 nan 0.000 0.494 207 E N 0.033 120.208 120.200 -0.042 0.000 2.283 207 E HA 0.354 4.701 4.350 -0.005 0.000 0.267 207 E C -0.458 176.145 176.600 0.005 0.000 1.045 207 E CA -0.770 55.624 56.400 -0.012 0.000 0.884 207 E CB 1.444 31.153 29.700 0.015 0.000 1.106 207 E HN 0.717 nan 8.360 nan 0.000 0.408 208 A N 2.570 125.421 122.820 0.052 0.000 2.548 208 A HA -0.017 4.300 4.320 -0.005 0.000 0.247 208 A C 0.331 177.945 177.584 0.049 0.000 1.067 208 A CA 0.256 52.343 52.037 0.084 0.000 0.757 208 A CB -0.205 18.892 19.000 0.160 0.000 0.996 208 A HN 0.462 nan 8.150 nan 0.000 0.504 209 E N 2.201 122.369 120.200 -0.054 0.000 2.408 209 E HA 0.132 4.479 4.350 -0.005 0.000 0.259 209 E C -0.232 176.050 176.600 -0.529 0.000 1.110 209 E CA -0.258 56.008 56.400 -0.224 0.000 0.929 209 E CB 0.539 30.138 29.700 -0.167 0.000 0.971 209 E HN 0.752 nan 8.360 nan 0.000 0.438 210 E N -0.064 119.561 120.200 -0.959 0.000 2.418 210 E HA 0.135 4.482 4.350 -0.005 0.000 0.261 210 E C 0.853 176.941 176.600 -0.853 0.000 1.070 210 E CA 0.490 55.786 56.400 -1.839 0.000 0.931 210 E CB 0.258 29.148 29.700 -1.349 0.000 0.954 210 E HN 0.808 nan 8.360 nan 0.000 0.439 211 G N 1.989 110.437 108.800 -0.587 0.000 2.184 211 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.264 211 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.264 211 G C 0.461 175.422 174.900 0.101 0.000 0.975 211 G CA 0.720 45.816 45.100 -0.007 0.000 0.642 211 G HN 0.720 nan 8.290 nan 0.000 0.536 212 T N -0.972 113.654 114.554 0.120 0.000 2.922 212 T HA 0.505 4.852 4.350 -0.005 0.000 0.285 212 T C 1.494 176.292 174.700 0.164 0.000 1.005 212 T CA 0.500 62.668 62.100 0.113 0.000 1.061 212 T CB 1.687 70.607 68.868 0.085 0.000 1.007 212 T HN 0.306 nan 8.240 nan 0.000 0.502 213 D N 2.085 122.531 120.400 0.077 0.000 2.126 213 D HA -0.293 4.344 4.640 -0.005 0.000 0.190 213 D C 1.834 178.151 176.300 0.028 0.000 1.001 213 D CA 1.426 55.439 54.000 0.023 0.000 0.841 213 D CB -0.399 40.388 40.800 -0.022 0.000 0.949 213 D HN 0.677 nan 8.370 nan 0.000 0.446 214 R N -0.687 119.846 120.500 0.056 0.000 2.073 214 R HA -0.144 4.193 4.340 -0.005 0.000 0.234 214 R C 2.426 178.760 176.300 0.058 0.000 1.134 214 R CA 1.619 57.745 56.100 0.044 0.000 0.952 214 R CB -0.638 29.704 30.300 0.071 0.000 0.850 214 R HN 0.396 nan 8.270 nan 0.000 0.433 215 W N 0.938 122.204 121.300 -0.057 0.000 2.355 215 W HA -0.185 4.471 4.660 -0.006 0.000 0.309 215 W C 2.003 178.454 176.519 -0.113 0.000 1.206 215 W CA 2.048 59.348 57.345 -0.075 0.000 1.284 215 W CB -0.455 28.972 29.460 -0.054 0.000 1.145 215 W HN 0.188 nan 8.180 nan 0.000 0.502 216 A N 0.530 123.375 122.820 0.041 0.000 1.865 216 A HA -0.258 4.059 4.320 -0.005 0.000 0.217 216 A C 2.184 179.554 177.584 -0.356 0.000 1.191 216 A CA 3.237 55.164 52.037 -0.183 0.000 0.623 216 A CB -1.734 17.311 19.000 0.074 0.000 0.826 216 A HN 0.718 nan 8.150 nan 0.000 0.444 217 V N -2.135 117.641 119.914 -0.231 0.000 2.515 217 V HA -0.042 4.075 4.120 -0.005 0.000 0.250 217 V C 2.464 178.370 176.094 -0.314 0.000 1.058 217 V CA 2.036 64.192 62.300 -0.240 0.000 1.064 217 V CB -1.304 30.423 31.823 -0.161 0.000 0.675 217 V HN 0.593 nan 8.190 nan 0.000 0.461 218 A N -0.269 122.347 122.820 -0.341 0.000 1.933 218 A HA -0.192 4.125 4.320 -0.005 0.000 0.218 218 A C 2.160 179.435 177.584 -0.514 0.000 1.175 218 A CA 1.826 53.649 52.037 -0.357 0.000 0.628 218 A CB -0.615 18.197 19.000 -0.313 0.000 0.814 218 A HN 0.616 nan 8.150 nan 0.000 0.444 219 Q N -1.474 117.835 119.800 -0.818 0.000 2.488 219 Q HA 0.075 4.412 4.340 -0.005 0.000 0.211 219 Q C 1.305 176.772 176.000 -0.889 0.000 0.967 219 Q CA 0.952 56.130 55.803 -1.042 0.000 0.926 219 Q CB -0.166 27.532 28.738 -1.733 0.000 0.992 219 Q HN 1.068 nan 8.270 nan 0.000 0.506 220 G N 0.042 108.483 108.800 -0.599 0.000 2.159 220 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.227 220 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.227 220 G C -0.296 174.481 174.900 -0.204 0.000 0.986 220 G CA -0.318 44.565 45.100 -0.362 0.000 0.651 220 G HN 0.167 nan 8.290 nan 0.000 0.523 221 F N 0.507 120.247 119.950 -0.350 0.000 2.385 221 F HA 0.648 5.172 4.527 -0.005 0.000 0.336 221 F C 1.013 176.565 175.800 -0.414 0.000 1.100 221 F CA -2.007 55.772 58.000 -0.369 0.000 1.116 221 F CB 1.387 40.206 39.000 -0.303 0.000 1.166 221 F HN -0.060 nan 8.300 nan 0.000 0.511 222 V N 2.071 121.808 119.914 -0.294 0.000 2.655 222 V HA 0.158 4.274 4.120 -0.005 0.000 0.300 222 V C 0.316 176.137 176.094 -0.455 0.000 1.044 222 V CA 0.066 62.163 62.300 -0.339 0.000 1.095 222 V CB 1.228 32.916 31.823 -0.224 0.000 0.952 222 V HN 0.788 nan 8.190 nan 0.000 0.485 223 S N 3.490 118.958 115.700 -0.387 0.000 2.472 223 S HA 0.821 5.288 4.470 -0.005 0.000 0.303 223 S C -0.411 173.901 174.600 -0.480 0.000 1.099 223 S CA -0.121 57.825 58.200 -0.423 0.000 1.077 223 S CB 1.302 64.363 63.200 -0.232 0.000 1.031 223 S HN 1.140 nan 8.310 nan 0.000 0.487 224 A N 3.684 126.157 122.820 -0.579 0.000 2.385 224 A HA 0.660 4.977 4.320 -0.005 0.000 0.290 224 A C -0.579 176.913 177.584 -0.154 0.000 1.094 224 A CA -0.593 51.155 52.037 -0.481 0.000 0.729 224 A CB 1.381 19.845 19.000 -0.894 0.000 1.194 224 A HN 0.646 nan 8.150 nan 0.000 0.442 225 T N 5.821 120.354 114.554 -0.036 0.000 2.791 225 T HA 0.597 4.944 4.350 -0.005 0.000 0.288 225 T C -2.796 171.961 174.700 0.094 0.000 0.999 225 T CA -1.084 61.053 62.100 0.063 0.000 0.952 225 T CB 1.538 70.399 68.868 -0.011 0.000 0.938 225 T HN 0.527 nan 8.240 nan 0.000 0.444 226 P HA 0.317 nan 4.420 nan 0.000 0.271 226 P C -0.891 176.402 177.300 -0.012 0.000 1.218 226 P CA -0.417 62.730 63.100 0.078 0.000 0.780 226 P CB 0.952 32.673 31.700 0.036 0.000 0.901 227 L N 2.766 123.944 121.223 -0.075 0.000 2.346 227 L HA 0.562 4.899 4.340 -0.005 0.000 0.274 227 L C 1.214 177.969 176.870 -0.192 0.000 1.007 227 L CA -1.078 53.677 54.840 -0.142 0.000 0.818 227 L CB 1.829 43.779 42.059 -0.182 0.000 1.284 227 L HN 0.392 nan 8.230 nan 0.000 0.424 228 R N 2.439 122.836 120.500 -0.172 0.000 2.607 228 R HA 0.535 4.872 4.340 -0.005 0.000 0.261 228 R C -0.171 176.013 176.300 -0.193 0.000 1.051 228 R CA -0.749 55.255 56.100 -0.161 0.000 1.110 228 R CB 1.256 31.495 30.300 -0.100 0.000 1.158 228 R HN 0.651 nan 8.270 nan 0.000 0.543 229 L N -0.858 120.277 121.223 -0.146 0.000 2.537 229 L HA 0.189 4.525 4.340 -0.005 0.000 0.224 229 L C 0.295 177.113 176.870 -0.087 0.000 1.065 229 L CA -0.046 54.719 54.840 -0.126 0.000 0.860 229 L CB 0.165 42.185 42.059 -0.065 0.000 1.086 229 L HN 0.684 nan 8.230 nan 0.000 0.482 230 D N 1.018 121.383 120.400 -0.058 0.000 2.317 230 D HA 0.142 4.779 4.640 -0.005 0.000 0.252 230 D C 0.651 176.929 176.300 -0.037 0.000 1.174 230 D CA 0.178 54.158 54.000 -0.033 0.000 0.866 230 D CB 1.625 42.417 40.800 -0.013 0.000 1.127 230 D HN 0.063 nan 8.370 nan 0.000 0.467 231 L N 2.575 123.786 121.223 -0.019 0.000 2.607 231 L HA 0.085 4.422 4.340 -0.005 0.000 0.228 231 L C 0.908 177.804 176.870 0.043 0.000 1.123 231 L CA 0.036 54.882 54.840 0.010 0.000 0.890 231 L CB 0.088 42.172 42.059 0.041 0.000 1.103 231 L HN 0.226 nan 8.230 nan 0.000 0.468 232 T N 0.464 115.034 114.554 0.026 0.000 2.930 232 T HA -0.044 4.303 4.350 -0.005 0.000 0.306 232 T C 0.275 174.993 174.700 0.029 0.000 1.045 232 T CA 0.153 62.270 62.100 0.029 0.000 1.134 232 T CB 1.005 69.884 68.868 0.020 0.000 0.961 232 T HN 0.027 nan 8.240 nan 0.000 0.545 233 D N 2.285 122.705 120.400 0.033 0.000 2.518 233 D HA 0.144 4.781 4.640 -0.005 0.000 0.230 233 D C 0.860 177.172 176.300 0.021 0.000 1.138 233 D CA -0.332 53.687 54.000 0.030 0.000 0.964 233 D CB 0.440 41.261 40.800 0.036 0.000 1.011 233 D HN 0.515 nan 8.370 nan 0.000 0.517 234 E N -0.019 120.191 120.200 0.017 0.000 2.171 234 E HA -0.198 4.149 4.350 -0.005 0.000 0.197 234 E C 1.847 178.454 176.600 0.011 0.000 0.997 234 E CA 1.476 57.884 56.400 0.013 0.000 0.810 234 E CB 0.019 29.725 29.700 0.010 0.000 0.738 234 E HN 0.494 nan 8.360 nan 0.000 0.467 235 T N -1.107 113.454 114.554 0.012 0.000 3.139 235 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 235 T C 1.106 175.812 174.700 0.011 0.000 1.164 235 T CA 0.576 62.683 62.100 0.010 0.000 1.075 235 T CB -0.047 68.827 68.868 0.011 0.000 0.904 235 T HN 0.080 nan 8.240 nan 0.000 0.540 236 R N -0.324 120.184 120.500 0.012 0.000 2.582 236 R HA 0.382 4.719 4.340 -0.005 0.000 0.453 236 R C -0.756 175.551 176.300 0.011 0.000 0.969 236 R CA -0.504 55.603 56.100 0.012 0.000 1.113 236 R CB 0.524 30.832 30.300 0.014 0.000 1.507 236 R HN 0.264 nan 8.270 nan 0.000 0.587 237 L N 0.000 121.229 121.223 0.011 0.000 2.949 237 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 237 L CA 0.000 54.846 54.840 0.010 0.000 0.813 237 L CB 0.000 42.066 42.059 0.011 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502