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 1rz8_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.422 176.600 -0.297 0.000 1.382 1 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 V N -0.103 119.460 119.914 -0.585 0.000 3.036 2 V HA 0.579 4.698 4.120 -0.000 0.000 0.308 2 V C -0.537 175.340 176.094 -0.362 0.000 1.070 2 V CA -0.579 61.453 62.300 -0.447 0.000 1.056 2 V CB 1.409 32.946 31.823 -0.476 0.000 1.084 2 V HN 0.686 nan 8.190 nan 0.000 0.471 3 Q N 2.666 122.370 119.800 -0.161 0.000 2.310 3 Q HA 0.615 4.955 4.340 -0.000 0.000 0.270 3 Q C -1.189 174.797 176.000 -0.024 0.000 1.025 3 Q CA -0.404 55.363 55.803 -0.061 0.000 0.772 3 Q CB 2.165 30.881 28.738 -0.037 0.000 1.253 3 Q HN 0.810 nan 8.270 nan 0.000 0.450 4 L N 1.690 122.926 121.223 0.023 0.000 2.282 4 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 4 L C -0.289 176.597 176.870 0.026 0.000 1.033 4 L CA -1.082 53.768 54.840 0.016 0.000 0.807 4 L CB 1.496 43.573 42.059 0.029 0.000 1.209 4 L HN 0.234 nan 8.230 nan 0.000 0.423 5 V N 3.235 123.149 119.914 0.000 0.000 2.349 5 V HA 0.253 4.373 4.120 -0.000 0.000 0.284 5 V C 0.051 176.154 176.094 0.014 0.000 1.014 5 V CA -0.664 61.645 62.300 0.014 0.000 0.826 5 V CB 1.421 33.244 31.823 0.001 0.000 1.009 5 V HN 0.739 nan 8.190 nan 0.000 0.431 6 E N 2.134 122.363 120.200 0.049 0.000 2.345 6 E HA 0.422 4.772 4.350 -0.000 0.000 0.259 6 E C 0.294 176.930 176.600 0.061 0.000 1.117 6 E CA -0.342 56.106 56.400 0.080 0.000 0.913 6 E CB 1.076 30.857 29.700 0.135 0.000 1.057 6 E HN 0.748 nan 8.360 nan 0.000 0.432 7 S N 0.207 115.949 115.700 0.070 0.000 2.624 7 S HA 0.365 4.835 4.470 -0.000 0.000 0.263 7 S C 0.660 175.277 174.600 0.027 0.000 1.287 7 S CA -0.706 57.518 58.200 0.039 0.000 0.990 7 S CB 1.009 64.234 63.200 0.041 0.000 0.950 7 S HN 0.611 nan 8.310 nan 0.000 0.561 8 G N -0.128 108.674 108.800 0.003 0.000 2.699 8 G HA2 0.461 4.421 3.960 -0.000 0.000 0.246 8 G HA3 0.461 4.421 3.960 -0.000 0.000 0.246 8 G C 0.278 175.163 174.900 -0.024 0.000 1.219 8 G CA -0.396 44.695 45.100 -0.015 0.000 0.866 8 G HN 1.222 nan 8.290 nan 0.000 0.572 9 A N -0.202 122.593 122.820 -0.042 0.000 2.483 9 A HA 0.501 4.821 4.320 -0.000 0.000 0.238 9 A C 0.377 177.928 177.584 -0.055 0.000 1.070 9 A CA 0.320 52.328 52.037 -0.050 0.000 0.770 9 A CB 0.224 19.180 19.000 -0.073 0.000 1.008 9 A HN 0.668 nan 8.150 nan 0.000 0.497 10 E N 0.014 120.186 120.200 -0.045 0.000 2.356 10 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 10 E C -1.594 174.992 176.600 -0.024 0.000 0.904 10 E CA -0.810 55.565 56.400 -0.041 0.000 0.757 10 E CB 2.355 32.026 29.700 -0.048 0.000 1.232 10 E HN 0.408 nan 8.360 nan 0.000 0.442 11 V N 2.399 122.311 119.914 -0.003 0.000 2.459 11 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 11 V C -0.322 175.794 176.094 0.036 0.000 1.029 11 V CA -0.796 61.528 62.300 0.040 0.000 0.874 11 V CB 1.466 33.345 31.823 0.094 0.000 0.985 11 V HN 0.485 nan 8.190 nan 0.000 0.438 12 K N 2.979 123.405 120.400 0.043 0.000 2.501 12 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 12 K C -0.860 175.763 176.600 0.039 0.000 0.934 12 K CA -0.803 55.498 56.287 0.022 0.000 0.797 12 K CB 2.793 35.285 32.500 -0.013 0.000 1.270 12 K HN 0.599 nan 8.250 nan 0.000 0.431 13 K N 2.253 122.671 120.400 0.029 0.000 2.326 13 K HA 0.193 4.513 4.320 -0.000 0.000 0.275 13 K C -2.346 174.266 176.600 0.020 0.000 1.018 13 K CA -1.566 54.739 56.287 0.030 0.000 0.962 13 K CB 0.038 32.549 32.500 0.018 0.000 0.953 13 K HN 0.149 nan 8.250 nan 0.000 0.475 14 P HA -0.096 nan 4.420 nan 0.000 0.262 14 P C 0.583 177.887 177.300 0.006 0.000 1.182 14 P CA 1.022 64.133 63.100 0.018 0.000 0.761 14 P CB 0.549 32.261 31.700 0.021 0.000 0.795 15 G N 1.659 110.459 108.800 -0.000 0.000 2.234 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 15 G C 0.532 175.422 174.900 -0.018 0.000 0.997 15 G CA 0.323 45.418 45.100 -0.008 0.000 0.623 15 G HN 0.780 nan 8.290 nan 0.000 0.514 16 S N -0.073 115.616 115.700 -0.019 0.000 2.652 16 S HA 0.778 5.248 4.470 -0.000 0.000 0.267 16 S C 0.321 174.893 174.600 -0.048 0.000 1.201 16 S CA 0.742 58.924 58.200 -0.031 0.000 0.996 16 S CB 1.685 64.870 63.200 -0.026 0.000 1.054 16 S HN 1.894 nan 8.310 nan 0.000 0.561 17 S N -0.598 115.064 115.700 -0.063 0.000 2.521 17 S HA 0.686 5.156 4.470 -0.000 0.000 0.295 17 S C -0.880 173.656 174.600 -0.108 0.000 1.098 17 S CA -0.774 57.373 58.200 -0.089 0.000 0.999 17 S CB 1.209 64.354 63.200 -0.091 0.000 1.034 17 S HN 1.083 nan 8.310 nan 0.000 0.483 18 V N 2.117 121.942 119.914 -0.149 0.000 2.581 18 V HA 0.704 4.824 4.120 -0.000 0.000 0.303 18 V C -0.872 175.095 176.094 -0.212 0.000 1.041 18 V CA -0.744 61.452 62.300 -0.175 0.000 0.907 18 V CB 1.742 33.434 31.823 -0.220 0.000 0.994 18 V HN 1.040 nan 8.190 nan 0.000 0.442 19 K N 4.823 125.117 120.400 -0.177 0.000 2.463 19 K HA 0.686 5.006 4.320 -0.000 0.000 0.255 19 K C -1.801 174.719 176.600 -0.132 0.000 0.942 19 K CA -0.522 55.664 56.287 -0.169 0.000 0.814 19 K CB 1.945 34.370 32.500 -0.125 0.000 1.122 19 K HN 0.562 nan 8.250 nan 0.000 0.425 20 V N 3.075 122.869 119.914 -0.200 0.000 2.513 20 V HA 0.353 4.473 4.120 -0.000 0.000 0.299 20 V C -0.035 176.077 176.094 0.029 0.000 1.035 20 V CA -0.723 61.506 62.300 -0.119 0.000 0.889 20 V CB 1.609 33.297 31.823 -0.225 0.000 0.988 20 V HN 0.932 nan 8.190 nan 0.000 0.440 21 S N 2.856 118.632 115.700 0.127 0.000 2.690 21 S HA 0.709 5.179 4.470 -0.000 0.000 0.291 21 S C -0.558 174.113 174.600 0.119 0.000 1.138 21 S CA -0.707 57.526 58.200 0.054 0.000 1.013 21 S CB 1.784 64.989 63.200 0.009 0.000 1.053 21 S HN 0.935 nan 8.310 nan 0.000 0.539 22 c N 2.038 120.618 118.600 -0.033 0.000 2.599 22 c HA 0.719 5.289 4.570 -0.000 0.000 0.354 22 c C -0.858 173.127 174.090 -0.175 0.000 1.092 22 c CA -0.560 55.741 56.329 -0.047 0.000 1.280 22 c CB 0.432 42.893 42.510 -0.082 0.000 1.829 22 c HN 1.087 nan 8.230 nan 0.000 0.454 23 K N 4.132 124.456 120.400 -0.127 0.000 2.183 23 K HA 0.781 5.101 4.320 -0.000 0.000 0.274 23 K C -0.312 176.224 176.600 -0.106 0.000 1.009 23 K CA 0.040 56.242 56.287 -0.140 0.000 0.888 23 K CB 1.317 33.755 32.500 -0.102 0.000 1.078 23 K HN 0.870 nan 8.250 nan 0.000 0.459 24 A N 3.053 125.813 122.820 -0.100 0.000 2.318 24 A HA 0.662 4.981 4.320 -0.000 0.000 0.324 24 A C -0.893 176.669 177.584 -0.037 0.000 1.170 24 A CA -0.603 51.419 52.037 -0.024 0.000 0.810 24 A CB 1.025 20.097 19.000 0.121 0.000 1.198 24 A HN 0.685 nan 8.150 nan 0.000 0.484 25 S N 0.299 115.969 115.700 -0.051 0.000 2.566 25 S HA 0.926 5.395 4.470 -0.000 0.000 0.298 25 S C 0.532 175.090 174.600 -0.071 0.000 1.083 25 S CA 0.251 58.418 58.200 -0.054 0.000 0.978 25 S CB 1.768 64.938 63.200 -0.049 0.000 1.073 25 S HN 2.348 nan 8.310 nan 0.000 0.491 26 G N 2.437 111.207 108.800 -0.050 0.000 2.545 26 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.211 26 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.211 26 G C -0.787 174.102 174.900 -0.018 0.000 1.167 26 G CA -0.314 44.755 45.100 -0.051 0.000 1.151 26 G HN 0.679 nan 8.290 nan 0.000 0.581 27 D N 0.811 121.202 120.400 -0.015 0.000 2.173 27 D HA 0.364 5.004 4.640 -0.000 0.000 0.233 27 D C 1.082 177.470 176.300 0.147 0.000 1.388 27 D CA 1.391 55.452 54.000 0.102 0.000 0.903 27 D CB 0.043 41.012 40.800 0.280 0.000 1.302 27 D HN 0.451 nan 8.370 nan 0.000 0.522 28 T N 1.546 116.260 114.554 0.267 0.000 2.751 28 T HA 0.010 4.360 4.350 -0.000 0.000 0.290 28 T C 0.991 175.913 174.700 0.370 0.000 0.919 28 T CA -0.208 62.056 62.100 0.274 0.000 1.136 28 T CB -0.095 68.922 68.868 0.248 0.000 0.875 28 T HN 0.228 nan 8.240 nan 0.000 0.532 29 F N 4.742 124.780 119.950 0.146 0.000 2.045 29 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 29 F C 2.044 178.022 175.800 0.297 0.000 1.114 29 F CA 1.893 60.009 58.000 0.193 0.000 1.207 29 F CB -0.390 38.682 39.000 0.119 0.000 0.964 29 F HN 0.730 nan 8.300 nan 0.000 0.486 30 I N -1.432 119.327 120.570 0.314 0.000 2.850 30 I HA -0.164 4.006 4.170 -0.000 0.000 0.266 30 I C 1.598 177.752 176.117 0.062 0.000 1.257 30 I CA 1.153 62.542 61.300 0.149 0.000 1.465 30 I CB -0.682 37.415 38.000 0.162 0.000 1.091 30 I HN 0.134 nan 8.210 nan 0.000 0.467 31 R N -0.119 120.457 120.500 0.128 0.000 2.320 31 R HA 0.218 4.558 4.340 -0.000 0.000 0.211 31 R C -0.744 175.388 176.300 -0.280 0.000 0.931 31 R CA 0.084 56.138 56.100 -0.076 0.000 1.071 31 R CB 0.016 30.312 30.300 -0.005 0.000 1.025 31 R HN 0.332 nan 8.270 nan 0.000 0.495 32 Y N -0.377 119.748 120.300 -0.291 0.000 2.524 32 Y HA 0.250 4.800 4.550 -0.000 0.000 0.344 32 Y C 0.408 175.935 175.900 -0.622 0.000 1.012 32 Y CA -1.222 56.570 58.100 -0.513 0.000 1.068 32 Y CB 1.923 39.940 38.460 -0.737 0.000 1.249 32 Y HN -0.135 nan 8.280 nan 0.000 0.468 33 S N 1.173 116.558 115.700 -0.526 0.000 2.578 33 S HA 0.847 5.317 4.470 -0.000 0.000 0.301 33 S C -1.334 172.906 174.600 -0.601 0.000 1.091 33 S CA -0.643 57.340 58.200 -0.362 0.000 1.032 33 S CB 1.125 64.207 63.200 -0.196 0.000 1.064 33 S HN 0.361 nan 8.310 nan 0.000 0.508 34 F N 0.200 120.088 119.950 -0.103 0.000 2.563 34 F HA 0.642 5.169 4.527 -0.000 0.000 0.316 34 F C 0.470 176.175 175.800 -0.158 0.000 1.076 34 F CA -0.498 57.406 58.000 -0.159 0.000 0.921 34 F CB 2.765 41.649 39.000 -0.192 0.000 1.209 34 F HN 0.585 nan 8.300 nan 0.000 0.462 35 T N 0.687 115.179 114.554 -0.103 0.000 2.893 35 T HA 0.370 4.720 4.350 -0.000 0.000 0.291 35 T C -1.650 172.836 174.700 -0.356 0.000 1.028 35 T CA -0.685 61.310 62.100 -0.175 0.000 0.995 35 T CB 1.105 69.897 68.868 -0.128 0.000 1.051 35 T HN 0.405 nan 8.240 nan 0.000 0.470 36 W N 1.713 122.914 121.300 -0.165 0.000 2.417 36 W HA 0.647 5.307 4.660 -0.000 0.000 0.315 36 W C -0.941 175.534 176.519 -0.074 0.000 1.045 36 W CA -0.570 56.744 57.345 -0.051 0.000 1.221 36 W CB 1.343 30.817 29.460 0.022 0.000 1.309 36 W HN 0.318 nan 8.180 nan 0.000 0.453 37 V N 4.841 124.908 119.914 0.254 0.000 2.540 37 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 37 V C -0.078 176.229 176.094 0.356 0.000 1.035 37 V CA -1.272 61.202 62.300 0.289 0.000 0.873 37 V CB 1.596 33.645 31.823 0.376 0.000 0.992 37 V HN 0.572 nan 8.190 nan 0.000 0.428 38 R N 3.277 123.879 120.500 0.170 0.000 2.832 38 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 38 R C -0.888 175.423 176.300 0.017 0.000 0.996 38 R CA -0.905 55.130 56.100 -0.108 0.000 0.977 38 R CB 2.137 32.071 30.300 -0.610 0.000 1.168 38 R HN 0.650 nan 8.270 nan 0.000 0.482 39 Q N 1.908 121.677 119.800 -0.053 0.000 2.444 39 Q HA 0.398 4.738 4.340 -0.000 0.000 0.251 39 Q C -1.364 174.627 176.000 -0.015 0.000 0.939 39 Q CA -0.528 55.305 55.803 0.050 0.000 0.740 39 Q CB 1.998 30.862 28.738 0.210 0.000 1.308 39 Q HN 0.871 nan 8.270 nan 0.000 0.461 40 A N 5.083 127.898 122.820 -0.008 0.000 2.483 40 A HA 0.393 4.713 4.320 -0.000 0.000 0.238 40 A C -2.137 175.465 177.584 0.030 0.000 1.070 40 A CA -0.867 51.174 52.037 0.006 0.000 0.770 40 A CB -0.239 18.775 19.000 0.024 0.000 1.008 40 A HN 0.630 nan 8.150 nan 0.000 0.497 41 P HA 0.045 nan 4.420 nan 0.000 0.261 41 P C 0.936 178.267 177.300 0.051 0.000 1.183 41 P CA 1.664 64.792 63.100 0.046 0.000 0.761 41 P CB 0.391 32.124 31.700 0.055 0.000 0.785 42 G N 1.738 110.569 108.800 0.051 0.000 2.189 42 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.267 42 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.267 42 G C 0.197 175.125 174.900 0.046 0.000 0.975 42 G CA 0.099 45.228 45.100 0.048 0.000 0.644 42 G HN 0.599 nan 8.290 nan 0.000 0.537 43 Q N 0.139 119.969 119.800 0.049 0.000 2.252 43 Q HA 0.667 5.007 4.340 -0.000 0.000 0.256 43 Q C 1.114 177.148 176.000 0.056 0.000 1.020 43 Q CA -0.045 55.787 55.803 0.049 0.000 0.913 43 Q CB 0.484 29.251 28.738 0.048 0.000 1.286 43 Q HN 0.424 nan 8.270 nan 0.000 0.480 44 G N -0.181 108.654 108.800 0.058 0.000 2.468 44 G HA2 0.430 4.390 3.960 -0.000 0.000 0.264 44 G HA3 0.430 4.390 3.960 -0.000 0.000 0.264 44 G C -0.398 174.557 174.900 0.093 0.000 1.460 44 G CA -0.553 44.587 45.100 0.066 0.000 1.060 44 G HN 0.336 nan 8.290 nan 0.000 0.543 45 L N -0.328 120.962 121.223 0.110 0.000 2.343 45 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 45 L C 0.043 177.021 176.870 0.181 0.000 1.056 45 L CA -0.364 54.573 54.840 0.163 0.000 0.804 45 L CB 1.702 43.871 42.059 0.183 0.000 1.203 45 L HN 0.510 nan 8.230 nan 0.000 0.440 46 E N 1.737 122.060 120.200 0.206 0.000 2.216 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.260 46 E C -1.636 175.141 176.600 0.295 0.000 0.880 46 E CA -0.750 55.787 56.400 0.228 0.000 0.765 46 E CB 1.435 31.235 29.700 0.167 0.000 1.174 46 E HN 0.471 nan 8.360 nan 0.000 0.417 47 W N 6.594 127.987 121.300 0.156 0.000 2.303 47 W HA 0.111 4.770 4.660 -0.000 0.000 0.318 47 W C 0.349 176.982 176.519 0.191 0.000 1.362 47 W CA 0.170 57.614 57.345 0.164 0.000 1.234 47 W CB 0.633 30.166 29.460 0.123 0.000 1.248 47 W HN 0.709 nan 8.180 nan 0.000 0.546 48 M N 4.176 123.614 119.600 -0.270 0.000 2.556 48 M HA 0.353 4.833 4.480 -0.000 0.000 0.259 48 M C 1.022 177.050 176.300 -0.453 0.000 1.175 48 M CA 1.088 56.295 55.300 -0.155 0.000 1.202 48 M CB 0.002 32.638 32.600 0.060 0.000 1.298 48 M HN 0.499 nan 8.290 nan 0.000 0.492 49 G N 0.215 108.491 108.800 -0.875 0.000 2.466 49 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 49 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 49 G C -1.987 172.568 174.900 -0.576 0.000 1.460 49 G CA -0.793 43.829 45.100 -0.797 0.000 0.791 49 G HN 0.217 nan 8.290 nan 0.000 0.505 50 R N 0.053 120.405 120.500 -0.246 0.000 2.604 50 R HA 0.721 5.061 4.340 -0.000 0.000 0.281 50 R C -0.986 175.335 176.300 0.035 0.000 1.020 50 R CA -0.771 55.337 56.100 0.012 0.000 0.899 50 R CB 2.039 32.482 30.300 0.239 0.000 1.205 50 R HN 0.649 nan 8.270 nan 0.000 0.450 51 I N 1.196 121.816 120.570 0.084 0.000 4.701 51 I HA 0.464 4.634 4.170 -0.000 0.000 0.198 51 I C -0.180 175.987 176.117 0.083 0.000 1.312 51 I CA -0.357 60.990 61.300 0.078 0.000 1.480 51 I CB 2.081 40.161 38.000 0.135 0.000 1.461 51 I HN 0.816 nan 8.210 nan 0.000 0.513 52 T N -0.183 114.398 114.554 0.045 0.000 3.449 52 T HA 0.126 4.476 4.350 -0.000 0.000 0.268 52 T C 1.273 176.016 174.700 0.071 0.000 0.996 52 T CA 0.465 62.603 62.100 0.064 0.000 1.125 52 T CB -0.193 68.665 68.868 -0.016 0.000 1.172 52 T HN 0.477 nan 8.240 nan 0.000 0.430 53 I N 1.607 122.200 120.570 0.038 0.000 2.151 53 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 53 I C 1.495 177.639 176.117 0.046 0.000 1.080 53 I CA 1.551 62.878 61.300 0.045 0.000 1.339 53 I CB -0.146 37.860 38.000 0.010 0.000 1.039 53 I HN 0.114 nan 8.210 nan 0.000 0.409 54 L N 0.031 121.275 121.223 0.035 0.000 2.567 54 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 54 L C 0.917 177.811 176.870 0.039 0.000 1.119 54 L CA 0.745 55.605 54.840 0.033 0.000 0.871 54 L CB -0.921 41.154 42.059 0.027 0.000 1.036 54 L HN 0.337 nan 8.230 nan 0.000 0.459 55 D N 0.245 120.677 120.400 0.053 0.000 2.723 55 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 55 D C -0.516 175.802 176.300 0.031 0.000 1.138 55 D CA 0.332 54.369 54.000 0.062 0.000 0.676 55 D CB -0.431 40.410 40.800 0.070 0.000 1.069 55 D HN 0.025 nan 8.370 nan 0.000 0.430 56 V N 0.228 120.146 119.914 0.006 0.000 2.628 56 V HA 0.857 4.976 4.120 -0.000 0.000 0.306 56 V C 0.492 176.510 176.094 -0.125 0.000 1.045 56 V CA -0.083 62.178 62.300 -0.065 0.000 0.905 56 V CB 1.898 33.685 31.823 -0.059 0.000 0.997 56 V HN 0.375 nan 8.190 nan 0.000 0.436 57 A N 3.105 125.755 122.820 -0.282 0.000 2.475 57 A HA 0.896 5.216 4.320 -0.000 0.000 0.301 57 A C -1.318 175.799 177.584 -0.778 0.000 1.059 57 A CA -0.544 51.250 52.037 -0.405 0.000 0.710 57 A CB 1.280 20.071 19.000 -0.348 0.000 1.288 57 A HN 0.972 nan 8.150 nan 0.000 0.408 58 H N -0.550 118.240 119.070 -0.467 0.000 2.622 58 H HA 0.698 5.254 4.556 -0.000 0.000 0.363 58 H C -1.492 173.552 175.328 -0.473 0.000 1.151 58 H CA -0.167 55.690 56.048 -0.318 0.000 1.184 58 H CB 1.439 31.208 29.762 0.012 0.000 1.643 58 H HN 0.637 nan 8.280 nan 0.000 0.531 59 Y N -0.579 119.872 120.300 0.252 0.000 2.605 59 Y HA 0.596 5.146 4.550 -0.000 0.000 0.343 59 Y C 0.036 176.098 175.900 0.270 0.000 1.036 59 Y CA -1.644 56.551 58.100 0.159 0.000 1.065 59 Y CB 1.258 39.756 38.460 0.064 0.000 1.288 59 Y HN 0.764 nan 8.280 nan 0.000 0.481 60 A N 3.197 126.277 122.820 0.433 0.000 2.520 60 A HA 0.181 4.501 4.320 -0.000 0.000 0.245 60 A C -1.445 176.267 177.584 0.214 0.000 1.072 60 A CA -1.017 51.252 52.037 0.386 0.000 0.761 60 A CB -0.283 18.940 19.000 0.371 0.000 1.004 60 A HN 0.650 nan 8.150 nan 0.000 0.499 61 P HA -0.248 nan 4.420 nan 0.000 0.217 61 P C 0.781 178.052 177.300 -0.048 0.000 1.151 61 P CA 1.826 64.904 63.100 -0.036 0.000 0.849 61 P CB -0.169 31.427 31.700 -0.173 0.000 0.787 62 H N -0.852 118.290 119.070 0.120 0.000 2.462 62 H HA 0.130 4.686 4.556 -0.000 0.000 0.292 62 H C 2.089 177.461 175.328 0.074 0.000 1.049 62 H CA 0.771 56.873 56.048 0.089 0.000 1.334 62 H CB -0.388 29.429 29.762 0.091 0.000 1.404 62 H HN 0.234 nan 8.280 nan 0.000 0.544 63 L N 0.652 121.985 121.223 0.183 0.000 2.585 63 L HA 0.055 4.394 4.340 -0.000 0.000 0.226 63 L C 0.824 177.703 176.870 0.015 0.000 1.113 63 L CA -0.152 54.746 54.840 0.097 0.000 0.876 63 L CB 0.105 42.223 42.059 0.098 0.000 1.072 63 L HN 0.025 nan 8.230 nan 0.000 0.468 64 Q N 1.027 120.857 119.800 0.050 0.000 2.263 64 Q HA 0.243 4.583 4.340 -0.000 0.000 0.289 64 Q C 0.996 176.980 176.000 -0.027 0.000 1.061 64 Q CA 1.373 57.183 55.803 0.011 0.000 0.927 64 Q CB 0.650 29.436 28.738 0.081 0.000 1.154 64 Q HN 0.352 nan 8.270 nan 0.000 0.378 65 G N 3.968 112.714 108.800 -0.089 0.000 2.284 65 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 65 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 65 G C 0.506 175.348 174.900 -0.097 0.000 1.009 65 G CA 0.235 45.294 45.100 -0.069 0.000 0.625 65 G HN 0.723 nan 8.290 nan 0.000 0.501 66 R N -0.363 120.067 120.500 -0.117 0.000 2.572 66 R HA 0.674 5.014 4.340 -0.000 0.000 0.370 66 R C -0.106 176.091 176.300 -0.172 0.000 1.005 66 R CA 0.334 56.364 56.100 -0.117 0.000 1.146 66 R CB 0.783 31.043 30.300 -0.066 0.000 1.390 66 R HN 0.751 nan 8.270 nan 0.000 0.553 67 V N 0.681 120.426 119.914 -0.282 0.000 2.823 67 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 67 V C -1.423 174.323 176.094 -0.581 0.000 1.072 67 V CA -0.282 61.802 62.300 -0.360 0.000 0.937 67 V CB 2.466 34.102 31.823 -0.313 0.000 1.013 67 V HN 0.330 nan 8.190 nan 0.000 0.430 68 T N 7.153 121.488 114.554 -0.364 0.000 2.971 68 T HA 0.588 4.938 4.350 -0.000 0.000 0.304 68 T C -0.942 173.766 174.700 0.013 0.000 1.038 68 T CA -0.172 61.809 62.100 -0.199 0.000 1.007 68 T CB 1.270 70.065 68.868 -0.122 0.000 1.055 68 T HN 0.538 nan 8.240 nan 0.000 0.451 69 I N 3.413 124.158 120.570 0.291 0.000 2.406 69 I HA 0.570 4.740 4.170 -0.000 0.000 0.290 69 I C 0.387 176.640 176.117 0.227 0.000 0.999 69 I CA -0.657 60.792 61.300 0.248 0.000 1.124 69 I CB 2.032 40.244 38.000 0.354 0.000 1.289 69 I HN 0.725 nan 8.210 nan 0.000 0.441 70 T N 2.327 117.022 114.554 0.235 0.000 2.901 70 T HA 0.918 5.268 4.350 -0.000 0.000 0.293 70 T C -0.810 174.072 174.700 0.303 0.000 1.084 70 T CA -0.963 61.280 62.100 0.237 0.000 1.008 70 T CB 2.387 71.370 68.868 0.191 0.000 1.170 70 T HN 0.731 nan 8.240 nan 0.000 0.509 71 A N 1.207 124.194 122.820 0.278 0.000 2.488 71 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 71 A C -1.729 176.034 177.584 0.298 0.000 1.045 71 A CA -0.847 51.376 52.037 0.310 0.000 0.703 71 A CB 1.392 20.585 19.000 0.321 0.000 1.271 71 A HN 0.788 nan 8.150 nan 0.000 0.400 72 D N 2.345 122.877 120.400 0.220 0.000 2.440 72 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 72 D C 0.767 177.017 176.300 -0.082 0.000 1.084 72 D CA -0.417 53.648 54.000 0.109 0.000 0.843 72 D CB 2.234 43.096 40.800 0.104 0.000 1.097 72 D HN 0.579 nan 8.370 nan 0.000 0.531 73 K N 1.629 122.053 120.400 0.041 0.000 2.074 73 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 73 K C 1.609 178.078 176.600 -0.219 0.000 1.048 73 K CA 1.824 58.082 56.287 -0.048 0.000 0.926 73 K CB -0.220 32.379 32.500 0.165 0.000 0.713 73 K HN 0.300 nan 8.250 nan 0.000 0.444 74 S N -1.315 114.316 115.700 -0.115 0.000 2.419 74 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 74 S C 1.705 176.210 174.600 -0.159 0.000 1.016 74 S CA 1.405 59.543 58.200 -0.104 0.000 0.974 74 S CB -0.780 62.392 63.200 -0.047 0.000 0.786 74 S HN 0.539 nan 8.310 nan 0.000 0.492 75 T N -2.780 111.638 114.554 -0.227 0.000 3.040 75 T HA 0.359 4.709 4.350 -0.000 0.000 0.266 75 T C 0.452 174.908 174.700 -0.407 0.000 1.005 75 T CA 0.244 62.206 62.100 -0.229 0.000 0.906 75 T CB -0.330 68.465 68.868 -0.121 0.000 1.082 75 T HN 0.244 nan 8.240 nan 0.000 0.531 76 S N 1.078 116.311 115.700 -0.778 0.000 3.549 76 S HA -0.140 4.330 4.470 -0.000 0.000 0.366 76 S C 0.133 174.230 174.600 -0.839 0.000 1.012 76 S CA 0.859 58.212 58.200 -1.412 0.000 1.141 76 S CB -2.186 60.611 63.200 -0.673 0.000 0.910 76 S HN 0.818 nan 8.310 nan 0.000 0.471 77 T N 1.173 115.356 114.554 -0.618 0.000 2.841 77 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 77 T C 0.100 174.609 174.700 -0.318 0.000 1.000 77 T CA -0.571 61.281 62.100 -0.413 0.000 0.977 77 T CB 1.830 70.413 68.868 -0.475 0.000 0.979 77 T HN 0.092 nan 8.240 nan 0.000 0.446 78 V N 3.483 123.191 119.914 -0.343 0.000 2.483 78 V HA 0.550 4.669 4.120 -0.000 0.000 0.295 78 V C -1.222 174.813 176.094 -0.099 0.000 1.035 78 V CA -0.851 61.371 62.300 -0.131 0.000 0.896 78 V CB 1.043 32.755 31.823 -0.185 0.000 0.986 78 V HN 0.799 nan 8.190 nan 0.000 0.447 79 Y N 3.878 124.321 120.300 0.238 0.000 2.446 79 Y HA 0.731 5.281 4.550 -0.000 0.000 0.345 79 Y C -0.368 175.419 175.900 -0.187 0.000 0.984 79 Y CA -0.907 57.231 58.100 0.063 0.000 1.058 79 Y CB 2.019 40.470 38.460 -0.014 0.000 1.220 79 Y HN 0.532 nan 8.280 nan 0.000 0.455 80 L N 3.226 124.161 121.223 -0.481 0.000 2.349 80 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 80 L C -0.835 175.733 176.870 -0.505 0.000 0.996 80 L CA -0.385 53.923 54.840 -0.886 0.000 0.825 80 L CB 1.485 42.363 42.059 -1.968 0.000 1.243 80 L HN 0.738 nan 8.230 nan 0.000 0.412 81 E N 4.986 124.982 120.200 -0.341 0.000 2.227 81 E HA 0.792 5.142 4.350 -0.000 0.000 0.268 81 E C -1.834 174.612 176.600 -0.257 0.000 0.907 81 E CA -0.686 55.555 56.400 -0.265 0.000 0.786 81 E CB 1.645 31.232 29.700 -0.188 0.000 1.191 81 E HN 0.731 nan 8.360 nan 0.000 0.411 82 L N 2.695 123.905 121.223 -0.020 0.000 2.672 82 L HA 0.482 4.822 4.340 -0.000 0.000 0.256 82 L C -0.877 176.002 176.870 0.013 0.000 0.946 82 L CA -0.775 54.062 54.840 -0.004 0.000 0.889 82 L CB 2.105 44.156 42.059 -0.013 0.000 1.441 82 L HN 0.645 nan 8.230 nan 0.000 0.418 83 R N -0.248 120.270 120.500 0.030 0.000 2.888 83 R HA 0.558 4.898 4.340 -0.000 0.000 0.264 83 R C 0.404 176.735 176.300 0.051 0.000 1.045 83 R CA -0.590 55.531 56.100 0.035 0.000 0.962 83 R CB 1.505 31.823 30.300 0.030 0.000 1.210 83 R HN 0.458 nan 8.270 nan 0.000 0.479 84 S N -0.010 115.720 115.700 0.050 0.000 2.374 84 S HA -0.191 4.278 4.470 -0.000 0.000 0.227 84 S C 0.933 175.574 174.600 0.069 0.000 1.037 84 S CA 1.995 60.233 58.200 0.062 0.000 1.024 84 S CB -0.483 62.749 63.200 0.054 0.000 0.861 84 S HN 0.660 nan 8.310 nan 0.000 0.456 85 D N 0.735 121.170 120.400 0.058 0.000 2.351 85 D HA -0.084 4.555 4.640 -0.000 0.000 0.216 85 D C 0.853 177.201 176.300 0.080 0.000 0.968 85 D CA 0.815 54.850 54.000 0.059 0.000 0.899 85 D CB -0.296 40.531 40.800 0.045 0.000 0.907 85 D HN 0.509 nan 8.370 nan 0.000 0.514 86 D N 0.354 120.814 120.400 0.100 0.000 2.347 86 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 86 D C 0.393 176.818 176.300 0.208 0.000 0.985 86 D CA 0.365 54.462 54.000 0.163 0.000 0.879 86 D CB -0.072 40.812 40.800 0.140 0.000 0.919 86 D HN -0.010 nan 8.370 nan 0.000 0.526 87 T N 1.486 116.125 114.554 0.141 0.000 2.829 87 T HA 0.426 4.776 4.350 -0.000 0.000 0.293 87 T C 0.248 175.012 174.700 0.107 0.000 0.970 87 T CA 0.164 62.347 62.100 0.138 0.000 1.168 87 T CB 0.574 69.507 68.868 0.110 0.000 0.911 87 T HN 0.177 nan 8.240 nan 0.000 0.535 88 A N 3.262 126.154 122.820 0.121 0.000 2.456 88 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 88 A C -1.288 176.267 177.584 -0.048 0.000 1.057 88 A CA -0.800 51.218 52.037 -0.032 0.000 0.623 88 A CB 0.724 19.596 19.000 -0.213 0.000 1.338 88 A HN 0.539 nan 8.150 nan 0.000 0.464 89 V N 0.993 120.798 119.914 -0.182 0.000 2.407 89 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 89 V C -1.119 174.719 176.094 -0.428 0.000 1.037 89 V CA -0.014 62.134 62.300 -0.254 0.000 0.900 89 V CB 0.609 32.207 31.823 -0.375 0.000 0.983 89 V HN 0.642 nan 8.190 nan 0.000 0.459 90 Y N 4.618 124.798 120.300 -0.200 0.000 2.335 90 Y HA 0.560 5.110 4.550 -0.000 0.000 0.339 90 Y C -0.170 175.738 175.900 0.013 0.000 0.987 90 Y CA -0.352 57.760 58.100 0.019 0.000 1.140 90 Y CB 1.135 39.675 38.460 0.133 0.000 1.173 90 Y HN 0.497 nan 8.280 nan 0.000 0.486 91 F N 2.314 122.499 119.950 0.392 0.000 2.443 91 F HA 0.439 4.966 4.527 -0.000 0.000 0.335 91 F C 0.175 175.934 175.800 -0.067 0.000 1.104 91 F CA -1.060 57.094 58.000 0.258 0.000 1.013 91 F CB 0.993 40.228 39.000 0.392 0.000 1.136 91 F HN 0.412 nan 8.300 nan 0.000 0.470 92 c N 3.429 121.936 118.600 -0.156 0.000 2.365 92 c HA 0.952 5.522 4.570 -0.000 0.000 0.351 92 c C -0.231 173.585 174.090 -0.456 0.000 1.240 92 c CA -0.101 55.731 56.329 -0.829 0.000 2.062 92 c CB -0.630 41.421 42.510 -0.766 0.000 2.387 92 c HN 0.988 nan 8.230 nan 0.000 0.537 93 A N 3.791 126.271 122.820 -0.566 0.000 2.612 93 A HA 0.949 5.269 4.320 -0.000 0.000 0.293 93 A C -0.471 176.921 177.584 -0.319 0.000 1.075 93 A CA 0.164 51.839 52.037 -0.604 0.000 0.680 93 A CB 1.063 19.232 19.000 -1.385 0.000 1.279 93 A HN 1.875 nan 8.150 nan 0.000 0.411 94 G N -1.377 107.268 108.800 -0.258 0.000 2.721 94 G HA2 0.792 4.752 3.960 -0.000 0.000 0.296 94 G HA3 0.792 4.752 3.960 -0.000 0.000 0.296 94 G C -1.685 173.127 174.900 -0.148 0.000 1.383 94 G CA -0.028 44.904 45.100 -0.282 0.000 0.788 94 G HN 2.013 nan 8.290 nan 0.000 0.500 95 V N -0.891 118.939 119.914 -0.139 0.000 3.098 95 V HA 0.559 4.679 4.120 -0.000 0.000 0.294 95 V C -1.814 174.091 176.094 -0.315 0.000 1.351 95 V CA -0.982 61.270 62.300 -0.081 0.000 0.999 95 V CB 1.876 33.618 31.823 -0.136 0.000 1.104 95 V HN 1.046 nan 8.190 nan 0.000 0.438 96 Y N 3.850 123.799 120.300 -0.585 0.000 2.442 96 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 96 Y C 1.161 176.750 175.900 -0.518 0.000 1.129 96 Y CA 0.394 57.899 58.100 -0.991 0.000 1.365 96 Y CB 1.178 39.251 38.460 -0.646 0.000 1.233 96 Y HN 0.732 nan 8.280 nan 0.000 0.529 97 E N 4.371 123.976 120.200 -0.991 0.000 2.501 97 E HA 0.269 4.619 4.350 -0.000 0.000 0.201 97 E C 0.875 177.052 176.600 -0.704 0.000 1.016 97 E CA 0.567 56.580 56.400 -0.645 0.000 0.920 97 E CB 0.219 29.653 29.700 -0.443 0.000 1.023 97 E HN 0.992 nan 8.360 nan 0.000 0.474 98 G N 1.959 109.963 108.800 -1.326 0.000 2.500 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.209 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.209 98 G C -0.319 174.268 174.900 -0.522 0.000 1.283 98 G CA -0.585 44.075 45.100 -0.734 0.000 0.960 98 G HN 0.159 nan 8.290 nan 0.000 0.528 99 E N 0.332 120.431 120.200 -0.168 0.000 2.303 99 E HA 0.254 4.604 4.350 -0.000 0.000 0.211 99 E C 0.193 176.743 176.600 -0.083 0.000 1.223 99 E CA -0.005 56.357 56.400 -0.063 0.000 1.344 99 E CB -0.125 29.581 29.700 0.010 0.000 1.299 99 E HN 0.350 nan 8.360 nan 0.000 0.441 100 L N 1.372 122.616 121.223 0.036 0.000 2.262 100 L HA 0.250 4.590 4.340 -0.000 0.000 0.288 100 L C 1.103 178.025 176.870 0.086 0.000 1.035 100 L CA -0.469 54.340 54.840 -0.052 0.000 0.820 100 L CB 1.049 42.959 42.059 -0.247 0.000 1.204 100 L HN -0.063 nan 8.230 nan 0.000 0.424 101 K N 1.539 121.901 120.400 -0.064 0.000 2.168 101 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 101 K C 0.473 176.973 176.600 -0.167 0.000 1.049 101 K CA 0.972 57.176 56.287 -0.139 0.000 0.974 101 K CB 0.438 32.728 32.500 -0.350 0.000 0.792 101 K HN 0.429 nan 8.250 nan 0.000 0.463 102 H N -0.815 118.315 119.070 0.100 0.000 2.459 102 H HA 0.234 4.790 4.556 -0.000 0.000 0.332 102 H C -0.937 174.394 175.328 0.005 0.000 1.094 102 H CA -0.617 55.510 56.048 0.132 0.000 1.224 102 H CB 0.542 30.358 29.762 0.091 0.000 1.449 102 H HN 0.079 nan 8.280 nan 0.000 0.484 103 W N 0.766 122.129 121.300 0.105 0.000 2.864 103 W HA 0.524 5.184 4.660 -0.000 0.000 0.343 103 W C 0.670 177.232 176.519 0.070 0.000 1.109 103 W CA -0.759 56.612 57.345 0.044 0.000 1.192 103 W CB 1.257 30.686 29.460 -0.051 0.000 1.426 103 W HN 0.681 nan 8.180 nan 0.000 0.529 104 G N 0.634 109.620 108.800 0.310 0.000 2.543 104 G HA2 0.290 4.249 3.960 -0.000 0.000 0.290 104 G HA3 0.290 4.249 3.960 -0.000 0.000 0.290 104 G C 0.532 175.639 174.900 0.345 0.000 1.310 104 G CA -0.383 44.860 45.100 0.238 0.000 1.025 104 G HN 0.494 nan 8.290 nan 0.000 0.502 105 Q N -0.593 119.362 119.800 0.259 0.000 2.331 105 Q HA 0.274 4.614 4.340 -0.000 0.000 0.203 105 Q C 0.884 177.082 176.000 0.330 0.000 0.944 105 Q CA 1.114 57.075 55.803 0.265 0.000 0.892 105 Q CB -0.089 28.736 28.738 0.146 0.000 0.983 105 Q HN 1.737 nan 8.270 nan 0.000 0.482 106 G N -0.141 108.810 108.800 0.252 0.000 2.603 106 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 106 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 106 G C -1.006 173.874 174.900 -0.033 0.000 1.286 106 G CA -0.352 44.696 45.100 -0.087 0.000 0.871 106 G HN 0.232 nan 8.290 nan 0.000 0.568 107 T N 0.478 114.987 114.554 -0.074 0.000 3.237 107 T HA 0.487 4.837 4.350 -0.000 0.000 0.319 107 T C -0.583 174.129 174.700 0.020 0.000 1.037 107 T CA -0.437 61.674 62.100 0.017 0.000 1.048 107 T CB 1.602 70.528 68.868 0.097 0.000 1.081 107 T HN 1.285 nan 8.240 nan 0.000 0.455 108 L N 4.840 126.059 121.223 -0.006 0.000 2.331 108 L HA 0.702 5.042 4.340 -0.000 0.000 0.278 108 L C -0.862 176.032 176.870 0.040 0.000 1.106 108 L CA -0.037 54.809 54.840 0.009 0.000 0.824 108 L CB 0.716 42.755 42.059 -0.033 0.000 1.142 108 L HN 0.468 nan 8.230 nan 0.000 0.443 109 V N 4.602 124.581 119.914 0.110 0.000 2.407 109 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 109 V C -0.073 176.071 176.094 0.084 0.000 1.018 109 V CA -0.479 61.866 62.300 0.075 0.000 0.842 109 V CB 1.640 33.494 31.823 0.051 0.000 0.996 109 V HN 0.858 nan 8.190 nan 0.000 0.426 110 T N 4.769 119.348 114.554 0.042 0.000 2.743 110 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 110 T C -0.116 174.639 174.700 0.091 0.000 0.972 110 T CA -0.283 61.855 62.100 0.063 0.000 0.967 110 T CB 1.300 70.172 68.868 0.007 0.000 0.926 110 T HN 0.325 nan 8.240 nan 0.000 0.459 111 V N 3.952 123.929 119.914 0.107 0.000 2.368 111 V HA 0.662 4.782 4.120 -0.000 0.000 0.266 111 V C 0.336 176.508 176.094 0.130 0.000 1.045 111 V CA -0.174 62.183 62.300 0.096 0.000 0.899 111 V CB 0.652 32.522 31.823 0.079 0.000 1.006 111 V HN 0.941 nan 8.190 nan 0.000 0.470 112 S N 3.062 118.846 115.700 0.141 0.000 2.587 112 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 112 S C 0.447 175.115 174.600 0.113 0.000 1.154 112 S CA 0.135 58.432 58.200 0.161 0.000 0.824 112 S CB 2.065 65.464 63.200 0.332 0.000 1.118 112 S HN 0.907 nan 8.310 nan 0.000 0.462 113 S N 1.248 116.983 115.700 0.058 0.000 2.559 113 S HA 0.569 5.039 4.470 -0.000 0.000 0.226 113 S C 0.682 175.275 174.600 -0.011 0.000 1.000 113 S CA 0.251 58.466 58.200 0.025 0.000 0.948 113 S CB 0.083 63.284 63.200 0.003 0.000 0.870 113 S HN 1.188 nan 8.310 nan 0.000 0.497 114 A N 1.714 124.498 122.820 -0.060 0.000 2.386 114 A HA 0.651 4.971 4.320 -0.000 0.000 0.248 114 A C 0.456 177.994 177.584 -0.077 0.000 1.082 114 A CA -0.365 51.539 52.037 -0.223 0.000 0.789 114 A CB 0.205 18.774 19.000 -0.718 0.000 1.025 114 A HN 0.385 nan 8.150 nan 0.000 0.490 115 S N 0.753 116.405 115.700 -0.081 0.000 2.564 115 S HA 0.288 4.757 4.470 -0.000 0.000 0.278 115 S C 0.528 175.237 174.600 0.182 0.000 1.333 115 S CA -0.203 58.024 58.200 0.045 0.000 1.048 115 S CB 0.519 63.729 63.200 0.016 0.000 0.900 115 S HN 0.742 nan 8.310 nan 0.000 0.505 116 T N 3.806 118.499 114.554 0.232 0.000 2.901 116 T HA 0.266 4.616 4.350 -0.000 0.000 0.301 116 T C 0.106 174.962 174.700 0.261 0.000 1.012 116 T CA 0.058 62.345 62.100 0.312 0.000 1.135 116 T CB 0.179 69.173 68.868 0.210 0.000 0.936 116 T HN 0.512 nan 8.240 nan 0.000 0.539 117 K N 1.536 122.137 120.400 0.334 0.000 2.535 117 K HA 0.521 4.840 4.320 -0.000 0.000 0.251 117 K C -0.028 176.698 176.600 0.209 0.000 0.942 117 K CA -0.717 55.707 56.287 0.227 0.000 0.798 117 K CB 1.481 34.081 32.500 0.166 0.000 1.267 117 K HN 0.750 nan 8.250 nan 0.000 0.434 118 G N 3.774 112.669 108.800 0.157 0.000 2.527 118 G HA2 0.341 4.301 3.960 -0.000 0.000 0.248 118 G HA3 0.341 4.301 3.960 -0.000 0.000 0.248 118 G C -2.431 172.471 174.900 0.003 0.000 1.231 118 G CA -0.889 44.269 45.100 0.097 0.000 0.838 118 G HN 0.447 nan 8.290 nan 0.000 0.570 119 P HA 0.342 nan 4.420 nan 0.000 0.283 119 P C -0.585 176.650 177.300 -0.108 0.000 1.271 119 P CA -0.516 62.562 63.100 -0.036 0.000 0.841 119 P CB 1.858 33.520 31.700 -0.064 0.000 1.122 120 S N -0.112 115.479 115.700 -0.181 0.000 2.525 120 S HA 0.430 4.900 4.470 -0.000 0.000 0.290 120 S C -0.184 174.075 174.600 -0.568 0.000 1.152 120 S CA -0.612 57.339 58.200 -0.416 0.000 1.072 120 S CB 0.919 63.764 63.200 -0.592 0.000 1.027 120 S HN 0.208 nan 8.310 nan 0.000 0.500 121 V N 4.046 123.622 119.914 -0.564 0.000 2.334 121 V HA 0.488 4.608 4.120 -0.000 0.000 0.281 121 V C -1.162 174.684 176.094 -0.413 0.000 1.016 121 V CA -0.545 61.520 62.300 -0.391 0.000 0.832 121 V CB 0.172 31.873 31.823 -0.203 0.000 0.999 121 V HN 0.689 nan 8.190 nan 0.000 0.439 122 F N 6.456 126.430 119.950 0.040 0.000 2.480 122 F HA 0.667 5.194 4.527 -0.000 0.000 0.329 122 F C -2.097 173.741 175.800 0.063 0.000 1.091 122 F CA -2.962 55.066 58.000 0.047 0.000 0.972 122 F CB 1.990 41.018 39.000 0.046 0.000 1.150 122 F HN 0.273 nan 8.300 nan 0.000 0.467 123 P HA 0.317 nan 4.420 nan 0.000 0.288 123 P C -1.132 176.278 177.300 0.182 0.000 1.267 123 P CA -0.450 62.773 63.100 0.206 0.000 0.815 123 P CB 1.787 33.591 31.700 0.175 0.000 0.989 124 L N 2.792 124.124 121.223 0.180 0.000 2.270 124 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 124 L C 0.885 177.820 176.870 0.108 0.000 1.059 124 L CA -0.382 54.538 54.840 0.133 0.000 0.839 124 L CB 0.259 42.401 42.059 0.137 0.000 1.221 124 L HN 0.404 nan 8.230 nan 0.000 0.431 125 A N 5.240 128.110 122.820 0.084 0.000 2.450 125 A HA 0.479 4.799 4.320 -0.000 0.000 0.255 125 A C -1.420 176.192 177.584 0.046 0.000 1.096 125 A CA -0.854 51.224 52.037 0.069 0.000 0.778 125 A CB -0.075 18.960 19.000 0.058 0.000 1.031 125 A HN 0.662 nan 8.150 nan 0.000 0.494 126 P HA -0.069 nan 4.420 nan 0.000 0.236 126 P C 1.337 178.647 177.300 0.017 0.000 1.172 126 P CA 1.027 64.137 63.100 0.017 0.000 0.759 126 P CB 0.241 31.952 31.700 0.019 0.000 0.843 127 S N -0.134 115.580 115.700 0.023 0.000 2.488 127 S HA -0.106 4.364 4.470 -0.000 0.000 0.246 127 S C 0.810 175.417 174.600 0.011 0.000 0.992 127 S CA 0.631 58.842 58.200 0.018 0.000 0.963 127 S CB -0.983 62.228 63.200 0.018 0.000 0.754 127 S HN 0.301 nan 8.310 nan 0.000 0.519 128 S N 3.102 118.807 115.700 0.008 0.000 2.437 128 S HA 0.293 4.762 4.470 -0.000 0.000 0.304 128 S C -0.357 174.243 174.600 -0.001 0.000 1.167 128 S CA -0.781 57.421 58.200 0.003 0.000 1.106 128 S CB 0.401 63.603 63.200 0.003 0.000 1.099 128 S HN 0.415 nan 8.310 nan 0.000 0.524 129 K N 1.948 122.348 120.400 0.000 0.000 2.307 129 K HA 0.426 4.746 4.320 -0.000 0.000 0.263 129 K C 0.276 176.876 176.600 -0.001 0.000 0.973 129 K CA -0.622 55.665 56.287 -0.001 0.000 0.846 129 K CB 1.530 34.031 32.500 0.002 0.000 1.100 129 K HN 0.540 nan 8.250 nan 0.000 0.438 130 S N 2.477 118.176 115.700 -0.003 0.000 2.559 130 S HA 0.051 4.521 4.470 -0.000 0.000 0.212 130 S C 0.567 175.167 174.600 -0.001 0.000 0.994 130 S CA 0.212 58.410 58.200 -0.002 0.000 0.903 130 S CB -0.441 62.757 63.200 -0.002 0.000 0.861 130 S HN 0.590 nan 8.310 nan 0.000 0.601 131 T N 3.630 118.183 114.554 -0.003 0.000 2.856 131 T HA 0.279 4.629 4.350 -0.000 0.000 0.306 131 T C -0.027 174.673 174.700 -0.000 0.000 1.062 131 T CA -0.028 62.072 62.100 -0.002 0.000 1.083 131 T CB 0.561 69.427 68.868 -0.003 0.000 0.984 131 T HN 0.448 nan 8.240 nan 0.000 0.542 132 S N 2.614 118.314 115.700 0.001 0.000 2.870 132 S HA 0.257 4.727 4.470 -0.000 0.000 0.334 132 S C 1.696 176.297 174.600 0.002 0.000 1.115 132 S CA 0.060 58.261 58.200 0.002 0.000 1.570 132 S CB -1.299 61.903 63.200 0.002 0.000 1.405 132 S HN 1.136 nan 8.310 nan 0.000 0.605 133 G N 3.460 112.262 108.800 0.003 0.000 5.431 133 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.322 133 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.322 133 G C 1.165 176.067 174.900 0.002 0.000 1.370 133 G CA 0.514 45.616 45.100 0.005 0.000 0.963 133 G HN 1.547 nan 8.290 nan 0.000 0.797 134 G N 0.035 108.836 108.800 0.002 0.000 3.087 134 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.316 134 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.316 134 G C 0.785 175.683 174.900 -0.005 0.000 0.941 134 G CA 2.540 47.639 45.100 -0.001 0.000 0.798 134 G HN 1.871 nan 8.290 nan 0.000 1.045 135 T N 1.570 116.118 114.554 -0.010 0.000 2.771 135 T HA 0.641 4.991 4.350 -0.000 0.000 0.291 135 T C 0.317 175.001 174.700 -0.026 0.000 0.954 135 T CA 0.322 62.410 62.100 -0.020 0.000 1.045 135 T CB 1.534 70.389 68.868 -0.021 0.000 0.917 135 T HN 1.079 nan 8.240 nan 0.000 0.484 136 A N 2.401 125.195 122.820 -0.044 0.000 2.340 136 A HA 0.908 5.228 4.320 -0.000 0.000 0.331 136 A C -0.246 177.282 177.584 -0.094 0.000 1.140 136 A CA -0.872 51.132 52.037 -0.053 0.000 0.801 136 A CB 1.080 20.052 19.000 -0.046 0.000 1.234 136 A HN 1.012 nan 8.150 nan 0.000 0.469 137 A N 0.854 123.626 122.820 -0.079 0.000 2.355 137 A HA 0.881 5.200 4.320 -0.000 0.000 0.324 137 A C -0.808 176.714 177.584 -0.104 0.000 1.117 137 A CA -0.427 51.553 52.037 -0.096 0.000 0.785 137 A CB 0.825 19.802 19.000 -0.037 0.000 1.254 137 A HN 2.135 nan 8.150 nan 0.000 0.453 138 L N -1.441 119.691 121.223 -0.151 0.000 2.775 138 L HA 1.028 5.368 4.340 -0.000 0.000 0.263 138 L C -0.164 176.654 176.870 -0.086 0.000 1.017 138 L CA 0.251 55.028 54.840 -0.104 0.000 0.891 138 L CB 1.188 43.155 42.059 -0.153 0.000 1.482 138 L HN 1.635 nan 8.230 nan 0.000 0.410 139 G N -1.163 107.719 108.800 0.137 0.000 2.428 139 G HA2 0.576 4.536 3.960 -0.000 0.000 0.305 139 G HA3 0.576 4.536 3.960 -0.000 0.000 0.305 139 G C -1.962 173.238 174.900 0.500 0.000 1.260 139 G CA -0.111 45.243 45.100 0.423 0.000 0.853 139 G HN 0.865 nan 8.290 nan 0.000 0.480 140 c N -0.545 118.318 118.600 0.438 0.000 2.609 140 c HA 0.702 5.272 4.570 -0.000 0.000 0.313 140 c C -0.589 173.613 174.090 0.186 0.000 1.175 140 c CA -0.545 55.919 56.329 0.225 0.000 1.434 140 c CB 0.869 43.399 42.510 0.034 0.000 2.005 140 c HN 0.762 nan 8.230 nan 0.000 0.471 141 L N 4.269 125.596 121.223 0.174 0.000 2.262 141 L HA 0.604 4.944 4.340 -0.000 0.000 0.288 141 L C -0.471 176.460 176.870 0.103 0.000 1.035 141 L CA 0.229 55.177 54.840 0.179 0.000 0.820 141 L CB 0.960 43.174 42.059 0.259 0.000 1.204 141 L HN 0.540 nan 8.230 nan 0.000 0.424 142 V N 5.880 125.856 119.914 0.102 0.000 2.288 142 V HA 0.387 4.507 4.120 -0.000 0.000 0.266 142 V C 0.256 176.463 176.094 0.188 0.000 1.048 142 V CA -0.599 61.739 62.300 0.062 0.000 0.842 142 V CB 0.429 32.270 31.823 0.031 0.000 1.064 142 V HN 0.698 nan 8.190 nan 0.000 0.472 143 K N 2.697 123.164 120.400 0.111 0.000 2.156 143 K HA 0.395 4.715 4.320 -0.000 0.000 0.254 143 K C -0.547 176.130 176.600 0.129 0.000 0.950 143 K CA -0.611 55.767 56.287 0.151 0.000 0.849 143 K CB 1.007 33.628 32.500 0.201 0.000 1.100 143 K HN 0.649 nan 8.250 nan 0.000 0.434 144 D N 2.283 122.729 120.400 0.076 0.000 2.927 144 D HA -0.233 4.407 4.640 -0.000 0.000 0.236 144 D C -1.153 175.189 176.300 0.071 0.000 1.163 144 D CA 1.225 55.244 54.000 0.032 0.000 0.801 144 D CB -1.307 39.526 40.800 0.055 0.000 0.975 144 D HN 0.474 nan 8.370 nan 0.000 0.413 145 Y N -1.325 118.994 120.300 0.031 0.000 2.570 145 Y HA 0.816 5.366 4.550 -0.000 0.000 0.345 145 Y C -1.183 174.828 175.900 0.184 0.000 1.014 145 Y CA -1.873 56.188 58.100 -0.065 0.000 1.063 145 Y CB 1.635 39.852 38.460 -0.404 0.000 1.272 145 Y HN -0.012 nan 8.280 nan 0.000 0.477 146 F N 3.534 123.622 119.950 0.230 0.000 2.654 146 F HA 0.626 5.153 4.527 -0.000 0.000 0.314 146 F C -2.988 173.076 175.800 0.439 0.000 1.116 146 F CA -1.756 56.447 58.000 0.337 0.000 1.017 146 F CB 2.376 41.474 39.000 0.163 0.000 1.285 146 F HN 0.473 nan 8.300 nan 0.000 0.448 147 P HA 0.286 nan 4.420 nan 0.000 0.344 147 P C -1.054 176.243 177.300 -0.005 0.000 1.282 147 P CA -0.200 62.450 63.100 -0.751 0.000 0.769 147 P CB 1.350 32.519 31.700 -0.886 0.000 1.561 148 E N -0.012 120.055 120.200 -0.222 0.000 2.345 148 E HA 0.307 4.657 4.350 -0.000 0.000 0.259 148 E C -1.838 174.718 176.600 -0.072 0.000 1.117 148 E CA -1.321 55.015 56.400 -0.107 0.000 0.913 148 E CB 0.095 29.598 29.700 -0.328 0.000 1.057 148 E HN 0.428 nan 8.360 nan 0.000 0.432 149 P HA 0.378 nan 4.420 nan 0.000 0.292 149 P C -0.993 176.269 177.300 -0.063 0.000 1.304 149 P CA -0.602 62.468 63.100 -0.050 0.000 0.848 149 P CB 1.494 33.158 31.700 -0.061 0.000 1.260 150 V N 0.035 119.869 119.914 -0.134 0.000 2.686 150 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 150 V C 0.085 176.099 176.094 -0.134 0.000 1.065 150 V CA -0.371 61.795 62.300 -0.224 0.000 0.894 150 V CB 2.092 33.569 31.823 -0.576 0.000 1.004 150 V HN 0.841 nan 8.190 nan 0.000 0.424 151 T N 2.071 116.556 114.554 -0.114 0.000 2.895 151 T HA 0.871 5.220 4.350 -0.000 0.000 0.283 151 T C -0.803 173.835 174.700 -0.104 0.000 1.014 151 T CA -0.727 61.324 62.100 -0.082 0.000 1.037 151 T CB 1.851 70.681 68.868 -0.063 0.000 1.006 151 T HN 0.392 nan 8.240 nan 0.000 0.468 152 V N 2.250 122.111 119.914 -0.088 0.000 2.760 152 V HA 0.802 4.922 4.120 -0.000 0.000 0.309 152 V C -0.137 175.875 176.094 -0.137 0.000 1.077 152 V CA -0.792 61.418 62.300 -0.150 0.000 0.910 152 V CB 1.853 33.599 31.823 -0.127 0.000 1.008 152 V HN 1.338 nan 8.190 nan 0.000 0.424 153 S N 2.222 117.777 115.700 -0.240 0.000 2.661 153 S HA 0.846 5.316 4.470 -0.000 0.000 0.285 153 S C -1.893 172.520 174.600 -0.313 0.000 1.138 153 S CA -0.815 57.307 58.200 -0.131 0.000 0.855 153 S CB 1.988 65.156 63.200 -0.053 0.000 1.136 153 S HN 0.540 nan 8.310 nan 0.000 0.484 154 W N 0.793 122.106 121.300 0.022 0.000 2.702 154 W HA 0.559 5.218 4.660 -0.000 0.000 0.331 154 W C -0.278 176.271 176.519 0.051 0.000 1.049 154 W CA -0.296 57.077 57.345 0.047 0.000 1.230 154 W CB 0.961 30.455 29.460 0.058 0.000 1.408 154 W HN 0.821 nan 8.180 nan 0.000 0.492 155 N N 2.025 120.888 118.700 0.272 0.000 2.688 155 N HA -0.232 4.507 4.740 -0.000 0.000 0.258 155 N C 0.156 175.723 175.510 0.095 0.000 1.016 155 N CA 1.594 54.743 53.050 0.166 0.000 0.747 155 N CB -1.634 36.961 38.487 0.181 0.000 0.895 155 N HN 0.584 nan 8.380 nan 0.000 0.543 156 S N -2.307 113.423 115.700 0.050 0.000 3.477 156 S HA -0.174 4.296 4.470 -0.000 0.000 0.357 156 S C 1.408 176.030 174.600 0.035 0.000 1.083 156 S CA 2.032 60.245 58.200 0.022 0.000 1.042 156 S CB -1.512 61.697 63.200 0.014 0.000 0.911 156 S HN 1.598 nan 8.310 nan 0.000 0.490 157 G N -0.826 108.012 108.800 0.064 0.000 2.175 157 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.244 157 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.244 157 G C 0.811 175.756 174.900 0.076 0.000 0.982 157 G CA 0.841 45.981 45.100 0.067 0.000 0.641 157 G HN 1.565 nan 8.290 nan 0.000 0.527 158 A N -0.771 122.101 122.820 0.086 0.000 1.929 158 A HA 0.547 4.867 4.320 -0.000 0.000 0.216 158 A C 1.292 178.929 177.584 0.089 0.000 1.176 158 A CA 1.670 53.751 52.037 0.074 0.000 0.628 158 A CB 0.013 19.052 19.000 0.065 0.000 0.816 158 A HN 1.323 nan 8.150 nan 0.000 0.444 159 L N 1.509 122.817 121.223 0.142 0.000 2.259 159 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 159 L C 0.794 177.732 176.870 0.113 0.000 1.051 159 L CA 1.070 55.990 54.840 0.134 0.000 0.824 159 L CB 0.921 43.102 42.059 0.205 0.000 1.206 159 L HN 0.276 nan 8.230 nan 0.000 0.429 160 T N -0.978 113.602 114.554 0.043 0.000 2.986 160 T HA 0.181 4.531 4.350 -0.000 0.000 0.264 160 T C 0.721 175.391 174.700 -0.050 0.000 0.964 160 T CA 0.211 62.322 62.100 0.017 0.000 0.895 160 T CB -0.073 68.808 68.868 0.021 0.000 1.163 160 T HN 0.467 nan 8.240 nan 0.000 0.517 161 S N 1.048 116.714 115.700 -0.057 0.000 2.499 161 S HA 0.486 4.956 4.470 -0.000 0.000 0.275 161 S C 1.487 176.002 174.600 -0.142 0.000 1.257 161 S CA 0.595 58.744 58.200 -0.085 0.000 1.050 161 S CB -0.230 62.939 63.200 -0.052 0.000 0.937 161 S HN 1.297 nan 8.310 nan 0.000 0.490 162 G N 3.099 111.789 108.800 -0.184 0.000 2.143 162 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 162 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 162 G C -0.005 174.699 174.900 -0.326 0.000 0.991 162 G CA 0.181 45.144 45.100 -0.228 0.000 0.689 162 G HN 0.922 nan 8.290 nan 0.000 0.522 163 V N 1.926 121.625 119.914 -0.359 0.000 2.465 163 V HA 0.538 4.658 4.120 -0.000 0.000 0.279 163 V C 0.083 175.923 176.094 -0.423 0.000 1.045 163 V CA -0.654 61.458 62.300 -0.312 0.000 0.938 163 V CB 1.487 33.231 31.823 -0.130 0.000 0.986 163 V HN 0.356 nan 8.190 nan 0.000 0.467 164 H N 2.372 121.387 119.070 -0.091 0.000 2.970 164 H HA 0.367 4.923 4.556 -0.000 0.000 0.315 164 H C -0.498 174.717 175.328 -0.188 0.000 0.992 164 H CA -0.382 55.544 56.048 -0.204 0.000 1.363 164 H CB 1.884 31.456 29.762 -0.317 0.000 1.532 164 H HN 0.539 nan 8.280 nan 0.000 0.514 165 T N 5.306 119.840 114.554 -0.032 0.000 2.770 165 T HA 0.262 4.612 4.350 -0.000 0.000 0.297 165 T C 0.431 175.102 174.700 -0.048 0.000 0.997 165 T CA -0.495 61.638 62.100 0.054 0.000 0.949 165 T CB -0.075 68.855 68.868 0.103 0.000 0.941 165 T HN 0.162 nan 8.240 nan 0.000 0.457 166 F N 3.700 123.727 119.950 0.129 0.000 2.450 166 F HA 0.320 4.846 4.527 -0.000 0.000 0.339 166 F C -1.569 174.285 175.800 0.090 0.000 1.146 166 F CA -2.105 55.954 58.000 0.098 0.000 1.267 166 F CB -0.173 38.880 39.000 0.087 0.000 1.178 166 F HN 0.334 nan 8.300 nan 0.000 0.585 167 P HA 0.112 nan 4.420 nan 0.000 0.267 167 P C -0.871 176.544 177.300 0.191 0.000 1.200 167 P CA -0.176 63.026 63.100 0.170 0.000 0.772 167 P CB 0.436 32.225 31.700 0.149 0.000 0.855 168 A N 2.693 125.600 122.820 0.145 0.000 2.466 168 A HA 0.356 4.676 4.320 -0.000 0.000 0.238 168 A C -0.226 177.478 177.584 0.201 0.000 1.074 168 A CA 0.099 52.237 52.037 0.168 0.000 0.774 168 A CB 0.018 19.048 19.000 0.050 0.000 1.015 168 A HN 0.379 nan 8.150 nan 0.000 0.498 169 V N 2.465 122.520 119.914 0.235 0.000 2.588 169 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 169 V C -0.539 175.665 176.094 0.183 0.000 1.042 169 V CA -0.591 61.826 62.300 0.195 0.000 0.877 169 V CB 1.558 33.444 31.823 0.105 0.000 0.996 169 V HN 0.804 nan 8.190 nan 0.000 0.425 170 L N 5.264 126.543 121.223 0.092 0.000 2.325 170 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 170 L C 0.476 177.279 176.870 -0.111 0.000 1.089 170 L CA 0.662 55.397 54.840 -0.175 0.000 0.836 170 L CB 0.683 42.610 42.059 -0.220 0.000 1.184 170 L HN 0.732 nan 8.230 nan 0.000 0.444 171 Q N 2.282 122.005 119.800 -0.129 0.000 2.414 171 Q HA 0.205 4.545 4.340 -0.000 0.000 0.206 171 Q C 1.324 177.273 176.000 -0.085 0.000 1.058 171 Q CA -0.024 55.732 55.803 -0.078 0.000 1.025 171 Q CB 0.409 29.110 28.738 -0.061 0.000 1.196 171 Q HN 0.728 nan 8.270 nan 0.000 0.586 172 S N 0.448 116.113 115.700 -0.059 0.000 2.383 172 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 172 S C 1.967 176.526 174.600 -0.069 0.000 1.030 172 S CA 1.613 59.780 58.200 -0.055 0.000 1.002 172 S CB -0.387 62.790 63.200 -0.038 0.000 0.829 172 S HN 0.740 nan 8.310 nan 0.000 0.467 173 S N 0.756 116.412 115.700 -0.073 0.000 2.442 173 S HA 0.172 4.642 4.470 -0.000 0.000 0.236 173 S C 1.729 176.255 174.600 -0.122 0.000 1.007 173 S CA 1.041 59.192 58.200 -0.083 0.000 0.965 173 S CB -0.574 62.585 63.200 -0.068 0.000 0.773 173 S HN 0.930 nan 8.310 nan 0.000 0.504 174 G N 0.305 109.013 108.800 -0.154 0.000 2.179 174 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 174 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 174 G C -0.102 174.633 174.900 -0.274 0.000 0.990 174 G CA 0.078 45.050 45.100 -0.213 0.000 0.646 174 G HN 0.506 nan 8.290 nan 0.000 0.517 175 L N 0.106 121.198 121.223 -0.218 0.000 2.375 175 L HA 0.683 5.022 4.340 -0.000 0.000 0.268 175 L C 0.624 177.314 176.870 -0.300 0.000 1.058 175 L CA -1.438 53.293 54.840 -0.182 0.000 0.803 175 L CB 0.782 42.788 42.059 -0.089 0.000 1.212 175 L HN 0.074 nan 8.230 nan 0.000 0.451 176 Y N 0.268 120.394 120.300 -0.290 0.000 2.316 176 Y HA 0.426 4.976 4.550 -0.000 0.000 0.324 176 Y C 0.511 176.085 175.900 -0.544 0.000 1.267 176 Y CA 0.005 57.796 58.100 -0.516 0.000 1.311 176 Y CB 1.757 39.653 38.460 -0.939 0.000 1.267 176 Y HN 0.441 nan 8.280 nan 0.000 0.516 177 S N 2.448 118.114 115.700 -0.057 0.000 2.541 177 S HA 0.769 5.239 4.470 -0.000 0.000 0.271 177 S C -1.951 172.767 174.600 0.198 0.000 1.133 177 S CA -0.725 57.528 58.200 0.088 0.000 0.876 177 S CB 0.891 64.136 63.200 0.076 0.000 1.105 177 S HN 0.700 nan 8.310 nan 0.000 0.470 178 L N 2.301 123.682 121.223 0.264 0.000 2.505 178 L HA 0.764 5.104 4.340 -0.000 0.000 0.259 178 L C -1.335 175.669 176.870 0.223 0.000 0.952 178 L CA -0.218 54.773 54.840 0.252 0.000 0.840 178 L CB 2.032 44.270 42.059 0.298 0.000 1.358 178 L HN 0.649 nan 8.230 nan 0.000 0.409 179 S N 1.682 117.530 115.700 0.247 0.000 2.503 179 S HA 0.643 5.113 4.470 -0.000 0.000 0.301 179 S C -0.940 173.903 174.600 0.405 0.000 1.087 179 S CA -0.465 57.897 58.200 0.271 0.000 1.042 179 S CB 1.844 65.154 63.200 0.184 0.000 1.043 179 S HN 0.597 nan 8.310 nan 0.000 0.489 180 S N 2.259 118.182 115.700 0.373 0.000 2.596 180 S HA 0.695 5.164 4.470 -0.000 0.000 0.318 180 S C -0.515 174.400 174.600 0.526 0.000 1.097 180 S CA -0.612 57.852 58.200 0.441 0.000 1.080 180 S CB 0.246 63.681 63.200 0.391 0.000 0.991 180 S HN 0.663 nan 8.310 nan 0.000 0.471 181 V N 2.652 122.800 119.914 0.391 0.000 3.113 181 V HA 1.025 5.144 4.120 -0.000 0.000 0.316 181 V C -0.576 175.472 176.094 -0.078 0.000 1.125 181 V CA -0.695 61.720 62.300 0.191 0.000 1.026 181 V CB 1.608 33.570 31.823 0.232 0.000 1.080 181 V HN 0.724 nan 8.190 nan 0.000 0.444 182 V N 1.359 121.094 119.914 -0.297 0.000 3.000 182 V HA 0.713 4.833 4.120 -0.000 0.000 0.300 182 V C -0.396 175.484 176.094 -0.357 0.000 1.251 182 V CA 0.510 62.547 62.300 -0.437 0.000 0.972 182 V CB 2.576 33.867 31.823 -0.885 0.000 1.065 182 V HN 1.513 nan 8.190 nan 0.000 0.431 183 T N 3.648 118.052 114.554 -0.249 0.000 2.771 183 T HA 0.822 5.171 4.350 -0.000 0.000 0.281 183 T C -0.404 174.169 174.700 -0.213 0.000 0.982 183 T CA -0.241 61.745 62.100 -0.190 0.000 0.978 183 T CB 1.267 70.082 68.868 -0.089 0.000 0.930 183 T HN 1.603 nan 8.240 nan 0.000 0.447 184 V N -0.655 119.128 119.914 -0.218 0.000 3.102 184 V HA 0.837 4.956 4.120 -0.000 0.000 0.312 184 V C -2.971 173.080 176.094 -0.071 0.000 1.135 184 V CA -3.244 58.961 62.300 -0.159 0.000 1.022 184 V CB 1.918 33.582 31.823 -0.264 0.000 1.056 184 V HN 0.734 nan 8.190 nan 0.000 0.436 185 P HA 0.112 nan 4.420 nan 0.000 0.267 185 P C 0.932 178.245 177.300 0.021 0.000 1.209 185 P CA 0.612 63.715 63.100 0.005 0.000 0.763 185 P CB 1.388 33.100 31.700 0.020 0.000 0.816 186 S N 2.008 117.713 115.700 0.009 0.000 2.442 186 S HA -0.142 4.328 4.470 -0.000 0.000 0.236 186 S C 1.626 176.247 174.600 0.035 0.000 1.007 186 S CA 1.217 59.428 58.200 0.019 0.000 0.965 186 S CB -1.199 62.005 63.200 0.008 0.000 0.773 186 S HN 0.541 nan 8.310 nan 0.000 0.504 187 S N 0.413 116.132 115.700 0.030 0.000 2.660 187 S HA 0.196 4.666 4.470 -0.000 0.000 0.228 187 S C 0.996 175.620 174.600 0.039 0.000 0.966 187 S CA 0.285 58.503 58.200 0.029 0.000 0.940 187 S CB -0.422 62.791 63.200 0.021 0.000 0.773 187 S HN 0.428 nan 8.310 nan 0.000 0.535 188 S N 0.402 116.140 115.700 0.063 0.000 2.701 188 S HA 0.404 4.874 4.470 -0.000 0.000 0.242 188 S C 1.145 175.815 174.600 0.116 0.000 1.025 188 S CA -0.460 57.787 58.200 0.078 0.000 1.016 188 S CB -0.012 63.248 63.200 0.100 0.000 0.977 188 S HN 0.407 nan 8.310 nan 0.000 0.546 189 L N 0.935 122.230 121.223 0.121 0.000 2.141 189 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 189 L C 2.420 179.343 176.870 0.088 0.000 1.094 189 L CA 1.449 56.378 54.840 0.148 0.000 0.763 189 L CB -0.593 41.529 42.059 0.106 0.000 0.908 189 L HN 0.468 nan 8.230 nan 0.000 0.437 190 G N -1.311 107.519 108.800 0.051 0.000 2.880 190 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.209 190 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.209 190 G C 1.491 176.394 174.900 0.006 0.000 1.157 190 G CA 0.909 46.026 45.100 0.028 0.000 0.779 190 G HN 0.440 nan 8.290 nan 0.000 0.539 191 T N -3.215 111.336 114.554 -0.006 0.000 2.987 191 T HA 0.222 4.572 4.350 -0.000 0.000 0.248 191 T C 0.884 175.538 174.700 -0.077 0.000 0.997 191 T CA -0.030 62.053 62.100 -0.029 0.000 1.013 191 T CB 0.233 69.091 68.868 -0.017 0.000 1.077 191 T HN 0.104 nan 8.240 nan 0.000 0.483 192 Q N 2.341 122.065 119.800 -0.127 0.000 2.278 192 Q HA 0.496 4.836 4.340 -0.000 0.000 0.257 192 Q C -1.035 174.656 176.000 -0.514 0.000 0.928 192 Q CA -0.046 55.570 55.803 -0.310 0.000 0.932 192 Q CB 1.231 29.756 28.738 -0.356 0.000 1.221 192 Q HN 0.213 nan 8.270 nan 0.000 0.434 193 T N 4.885 119.186 114.554 -0.421 0.000 2.817 193 T HA 0.380 4.730 4.350 -0.000 0.000 0.293 193 T C -1.072 173.374 174.700 -0.424 0.000 0.964 193 T CA 0.079 61.996 62.100 -0.306 0.000 1.085 193 T CB 0.111 68.911 68.868 -0.114 0.000 0.921 193 T HN 0.372 nan 8.240 nan 0.000 0.502 194 Y N 2.618 122.987 120.300 0.115 0.000 2.364 194 Y HA 0.649 5.199 4.550 -0.000 0.000 0.340 194 Y C 0.185 176.249 175.900 0.273 0.000 0.975 194 Y CA -1.249 56.973 58.100 0.203 0.000 1.089 194 Y CB 1.111 39.668 38.460 0.162 0.000 1.192 194 Y HN 0.435 nan 8.280 nan 0.000 0.454 195 I N 3.535 124.385 120.570 0.467 0.000 2.607 195 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 195 I C -0.876 175.253 176.117 0.020 0.000 1.129 195 I CA -0.916 60.520 61.300 0.228 0.000 1.042 195 I CB 1.651 39.711 38.000 0.098 0.000 1.242 195 I HN 0.683 nan 8.210 nan 0.000 0.421 196 c N 2.617 120.979 118.600 -0.396 0.000 2.350 196 c HA 0.594 5.163 4.570 -0.000 0.000 0.348 196 c C -0.104 173.703 174.090 -0.472 0.000 1.260 196 c CA -0.754 54.992 56.329 -0.971 0.000 1.966 196 c CB -0.212 41.498 42.510 -1.334 0.000 2.380 196 c HN 0.793 nan 8.230 nan 0.000 0.535 197 N N 1.919 120.366 118.700 -0.422 0.000 2.546 197 N HA 0.509 5.249 4.740 -0.000 0.000 0.238 197 N C -0.787 174.587 175.510 -0.228 0.000 0.984 197 N CA -0.381 52.526 53.050 -0.238 0.000 0.935 197 N CB 1.466 39.860 38.487 -0.155 0.000 1.122 197 N HN 0.648 nan 8.380 nan 0.000 0.510 198 V N 1.984 121.778 119.914 -0.199 0.000 2.481 198 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 198 V C 0.055 176.071 176.094 -0.129 0.000 1.042 198 V CA -0.713 61.482 62.300 -0.174 0.000 0.928 198 V CB 1.267 32.983 31.823 -0.179 0.000 0.986 198 V HN 0.730 nan 8.190 nan 0.000 0.462 199 N N 1.425 120.053 118.700 -0.120 0.000 2.454 199 N HA 0.302 5.042 4.740 -0.000 0.000 0.291 199 N C -1.096 174.371 175.510 -0.072 0.000 1.079 199 N CA -0.563 52.436 53.050 -0.086 0.000 0.893 199 N CB 1.012 39.451 38.487 -0.080 0.000 1.512 199 N HN 0.924 nan 8.380 nan 0.000 0.497 200 H N 4.314 123.281 119.070 -0.172 0.000 2.439 200 H HA 0.202 4.758 4.556 -0.000 0.000 0.239 200 H C 0.323 175.586 175.328 -0.109 0.000 1.432 200 H CA -0.326 55.608 56.048 -0.191 0.000 1.373 200 H CB 0.603 30.235 29.762 -0.217 0.000 1.463 200 H HN 0.613 nan 8.280 nan 0.000 0.530 201 K N 1.855 122.117 120.400 -0.229 0.000 2.089 201 K HA -0.138 4.181 4.320 -0.000 0.000 0.210 201 K C -0.984 175.440 176.600 -0.293 0.000 1.048 201 K CA 1.552 57.716 56.287 -0.206 0.000 0.926 201 K CB -0.649 31.766 32.500 -0.142 0.000 0.714 201 K HN 0.458 nan 8.250 nan 0.000 0.448 202 P HA -0.168 nan 4.420 nan 0.000 0.220 202 P C 0.839 177.968 177.300 -0.285 0.000 1.144 202 P CA 1.543 64.397 63.100 -0.409 0.000 0.800 202 P CB 0.087 31.480 31.700 -0.511 0.000 0.772 203 S N -3.715 111.803 115.700 -0.304 0.000 2.730 203 S HA 0.212 4.682 4.470 -0.000 0.000 0.244 203 S C 0.457 175.061 174.600 0.007 0.000 1.022 203 S CA -0.388 57.811 58.200 -0.002 0.000 1.014 203 S CB -0.930 62.426 63.200 0.261 0.000 0.963 203 S HN -0.072 nan 8.310 nan 0.000 0.540 204 N N 0.902 119.570 118.700 -0.052 0.000 2.725 204 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 204 N C -1.029 174.478 175.510 -0.005 0.000 1.103 204 N CA 1.426 54.457 53.050 -0.031 0.000 0.707 204 N CB -1.838 36.639 38.487 -0.017 0.000 1.043 204 N HN 0.542 nan 8.380 nan 0.000 0.553 205 T N 0.577 115.142 114.554 0.018 0.000 2.743 205 T HA 0.372 4.721 4.350 -0.000 0.000 0.292 205 T C 0.214 174.908 174.700 -0.009 0.000 0.972 205 T CA -0.428 61.686 62.100 0.023 0.000 0.967 205 T CB 1.650 70.557 68.868 0.065 0.000 0.926 205 T HN 0.123 nan 8.240 nan 0.000 0.459 206 K N 3.505 123.888 120.400 -0.028 0.000 2.579 206 K HA 0.610 4.929 4.320 -0.000 0.000 0.250 206 K C -1.468 175.101 176.600 -0.052 0.000 0.952 206 K CA -0.522 55.738 56.287 -0.046 0.000 0.857 206 K CB 1.012 33.486 32.500 -0.043 0.000 1.123 206 K HN 0.362 nan 8.250 nan 0.000 0.433 207 V N 2.541 122.411 119.914 -0.072 0.000 2.864 207 V HA 0.432 4.551 4.120 -0.000 0.000 0.314 207 V C -0.951 175.087 176.094 -0.093 0.000 1.073 207 V CA -0.908 61.346 62.300 -0.077 0.000 0.956 207 V CB 2.137 33.907 31.823 -0.088 0.000 1.023 207 V HN 0.742 nan 8.190 nan 0.000 0.435 208 D N 2.609 122.964 120.400 -0.076 0.000 2.481 208 D HA 0.444 5.084 4.640 -0.000 0.000 0.246 208 D C -0.660 175.604 176.300 -0.061 0.000 1.109 208 D CA -0.517 53.435 54.000 -0.079 0.000 0.845 208 D CB 2.154 42.923 40.800 -0.051 0.000 1.160 208 D HN 0.384 nan 8.370 nan 0.000 0.534 209 K N 1.794 122.147 120.400 -0.078 0.000 2.394 209 K HA 0.226 4.546 4.320 -0.000 0.000 0.260 209 K C -0.590 176.023 176.600 0.022 0.000 0.967 209 K CA -0.760 55.510 56.287 -0.028 0.000 0.855 209 K CB 1.030 33.508 32.500 -0.036 0.000 1.101 209 K HN 0.097 nan 8.250 nan 0.000 0.433 210 K N 4.206 124.641 120.400 0.057 0.000 2.285 210 K HA 0.241 4.561 4.320 -0.000 0.000 0.286 210 K C -0.970 175.714 176.600 0.140 0.000 1.072 210 K CA -0.601 55.748 56.287 0.103 0.000 0.913 210 K CB 0.685 33.229 32.500 0.073 0.000 1.067 210 K HN 0.358 nan 8.250 nan 0.000 0.479 211 V N 4.622 124.666 119.914 0.218 0.000 2.465 211 V HA 0.239 4.359 4.120 -0.000 0.000 0.279 211 V C -0.224 175.988 176.094 0.198 0.000 1.045 211 V CA -0.441 61.993 62.300 0.223 0.000 0.938 211 V CB 1.189 33.195 31.823 0.305 0.000 0.986 211 V HN 0.852 nan 8.190 nan 0.000 0.467 212 E N 5.508 125.796 120.200 0.146 0.000 2.288 212 E HA 0.521 4.871 4.350 -0.000 0.000 0.268 212 E C -2.433 174.228 176.600 0.101 0.000 0.885 212 E CA -1.650 54.822 56.400 0.120 0.000 0.767 212 E CB 2.430 32.183 29.700 0.088 0.000 1.220 212 E HN 0.550 nan 8.360 nan 0.000 0.427 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.141 63.100 0.069 0.000 0.800 213 P CB 0.000 31.740 31.700 0.067 0.000 0.726