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 1bbj_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSDAEL VKPGASVKIS cKASGYTFTD HAIHWAKQKP EQGLEWIGYI DATA SEQUENCE SPGNDDIKYN EKFKGKATLT ADKSSSTAYM QLNSLTSEDS AVYFcKRSYY DATA SEQUENCE GHWGQGTTLT VSSASTKGPS VFPLAPCSRS TSESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TKTYTcNVDH DATA SEQUENCE KPSNTKVDKR V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.230 176.094 0.226 0.000 1.182 2 V CA 0.000 62.415 62.300 0.191 0.000 1.235 2 V CB 0.000 31.875 31.823 0.087 0.000 1.184 3 Q N 5.536 125.444 119.800 0.180 0.000 2.347 3 Q HA 0.758 5.098 4.340 -0.000 0.000 0.271 3 Q C -2.031 174.017 176.000 0.081 0.000 1.064 3 Q CA -0.487 55.378 55.803 0.104 0.000 0.800 3 Q CB 2.226 31.012 28.738 0.079 0.000 1.304 3 Q HN 0.801 nan 8.270 nan 0.000 0.438 4 L N 3.892 125.123 121.223 0.014 0.000 2.372 4 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 4 L C -0.915 175.949 176.870 -0.010 0.000 0.989 4 L CA -0.953 53.893 54.840 0.009 0.000 0.841 4 L CB 1.895 43.941 42.059 -0.022 0.000 1.225 4 L HN 0.630 nan 8.230 nan 0.000 0.414 5 Q N 2.814 122.610 119.800 -0.007 0.000 2.331 5 Q HA 0.402 4.742 4.340 -0.000 0.000 0.257 5 Q C -0.608 175.393 176.000 0.002 0.000 0.957 5 Q CA -0.063 55.737 55.803 -0.005 0.000 0.923 5 Q CB 1.963 30.696 28.738 -0.008 0.000 1.212 5 Q HN 0.439 nan 8.270 nan 0.000 0.443 6 Q N 0.474 120.284 119.800 0.017 0.000 2.199 6 Q HA 0.503 4.842 4.340 -0.000 0.000 0.232 6 Q C -0.270 175.753 176.000 0.038 0.000 0.969 6 Q CA -0.625 55.203 55.803 0.042 0.000 0.925 6 Q CB 1.234 30.004 28.738 0.053 0.000 1.198 6 Q HN 0.594 nan 8.270 nan 0.000 0.494 7 S N 0.918 116.654 115.700 0.061 0.000 2.584 7 S HA 0.052 4.522 4.470 -0.000 0.000 0.270 7 S C -0.281 174.332 174.600 0.022 0.000 1.346 7 S CA -0.496 57.732 58.200 0.046 0.000 1.018 7 S CB 0.332 63.571 63.200 0.065 0.000 0.899 7 S HN 0.396 nan 8.310 nan 0.000 0.542 8 D N 0.704 121.107 120.400 0.005 0.000 2.398 8 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 8 D C 0.412 176.701 176.300 -0.018 0.000 1.227 8 D CA -0.218 53.772 54.000 -0.016 0.000 0.980 8 D CB 0.530 41.312 40.800 -0.029 0.000 1.106 8 D HN 0.604 nan 8.370 nan 0.000 0.493 9 A N 0.614 123.410 122.820 -0.040 0.000 2.466 9 A HA 0.153 4.472 4.320 -0.000 0.000 0.238 9 A C 0.219 177.785 177.584 -0.030 0.000 1.074 9 A CA 0.257 52.271 52.037 -0.038 0.000 0.774 9 A CB 0.334 19.293 19.000 -0.068 0.000 1.015 9 A HN 0.360 nan 8.150 nan 0.000 0.498 10 E N 0.082 120.276 120.200 -0.010 0.000 2.272 10 E HA 0.400 4.750 4.350 -0.000 0.000 0.269 10 E C -1.597 175.011 176.600 0.014 0.000 0.877 10 E CA -0.739 55.661 56.400 0.001 0.000 0.755 10 E CB 1.942 31.647 29.700 0.008 0.000 1.192 10 E HN 0.505 nan 8.360 nan 0.000 0.422 11 L N 3.353 124.593 121.223 0.029 0.000 2.275 11 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 11 L C -1.196 175.716 176.870 0.069 0.000 1.046 11 L CA -0.453 54.427 54.840 0.067 0.000 0.805 11 L CB 1.182 43.313 42.059 0.120 0.000 1.193 11 L HN 0.233 nan 8.230 nan 0.000 0.426 12 V N 3.999 123.955 119.914 0.071 0.000 2.876 12 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 12 V C -0.139 175.993 176.094 0.062 0.000 1.085 12 V CA -1.166 61.165 62.300 0.051 0.000 0.945 12 V CB 1.904 33.743 31.823 0.027 0.000 1.017 12 V HN 0.635 nan 8.190 nan 0.000 0.428 13 K N 2.879 123.306 120.400 0.046 0.000 2.326 13 K HA 0.338 4.658 4.320 -0.000 0.000 0.275 13 K C -2.462 174.159 176.600 0.035 0.000 1.018 13 K CA -1.368 54.946 56.287 0.044 0.000 0.962 13 K CB 0.835 33.353 32.500 0.031 0.000 0.953 13 K HN 0.398 nan 8.250 nan 0.000 0.475 14 P HA -0.135 nan 4.420 nan 0.000 0.269 14 P C 0.500 177.809 177.300 0.016 0.000 1.205 14 P CA 0.773 63.891 63.100 0.030 0.000 0.780 14 P CB 0.361 32.079 31.700 0.031 0.000 0.858 15 G N -0.049 108.758 108.800 0.011 0.000 2.216 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.269 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.269 15 G C 0.588 175.485 174.900 -0.004 0.000 0.981 15 G CA 0.626 45.727 45.100 0.001 0.000 0.658 15 G HN 0.852 nan 8.290 nan 0.000 0.539 16 A N -0.747 122.072 122.820 -0.002 0.000 2.951 16 A HA 0.960 5.280 4.320 -0.000 0.000 0.239 16 A C 0.675 178.247 177.584 -0.020 0.000 1.623 16 A CA 0.748 52.779 52.037 -0.010 0.000 0.868 16 A CB 0.821 19.819 19.000 -0.004 0.000 1.712 16 A HN 1.899 nan 8.150 nan 0.000 0.558 17 S N -1.681 114.001 115.700 -0.030 0.000 2.575 17 S HA 0.568 5.038 4.470 -0.000 0.000 0.278 17 S C -0.924 173.644 174.600 -0.053 0.000 1.139 17 S CA -0.495 57.677 58.200 -0.047 0.000 0.954 17 S CB 0.844 64.011 63.200 -0.056 0.000 1.054 17 S HN 1.505 nan 8.310 nan 0.000 0.483 18 V N 1.748 121.621 119.914 -0.069 0.000 2.966 18 V HA 0.748 4.868 4.120 -0.000 0.000 0.317 18 V C -0.692 175.343 176.094 -0.097 0.000 1.070 18 V CA -0.827 61.431 62.300 -0.070 0.000 1.008 18 V CB 1.812 33.596 31.823 -0.065 0.000 1.070 18 V HN 1.047 nan 8.190 nan 0.000 0.457 19 K N 5.162 125.513 120.400 -0.082 0.000 2.616 19 K HA 0.514 4.834 4.320 -0.000 0.000 0.241 19 K C -1.318 175.277 176.600 -0.008 0.000 0.961 19 K CA -0.492 55.742 56.287 -0.089 0.000 0.942 19 K CB 0.988 33.409 32.500 -0.131 0.000 1.153 19 K HN 0.680 nan 8.250 nan 0.000 0.452 20 I N 3.230 123.793 120.570 -0.013 0.000 2.365 20 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 20 I C 0.621 176.866 176.117 0.213 0.000 1.004 20 I CA -0.399 60.947 61.300 0.077 0.000 1.311 20 I CB 1.628 39.653 38.000 0.041 0.000 1.401 20 I HN 0.581 nan 8.210 nan 0.000 0.491 21 S N 5.003 120.846 115.700 0.237 0.000 2.672 21 S HA 0.525 4.995 4.470 -0.000 0.000 0.276 21 S C -0.526 174.167 174.600 0.155 0.000 1.207 21 S CA -0.697 57.571 58.200 0.114 0.000 1.002 21 S CB 1.805 65.063 63.200 0.097 0.000 0.998 21 S HN 0.770 nan 8.310 nan 0.000 0.542 22 c N 3.189 121.818 118.600 0.048 0.000 2.660 22 c HA 0.518 5.088 4.570 -0.000 0.000 0.336 22 c C -0.568 173.473 174.090 -0.082 0.000 1.058 22 c CA -0.677 55.685 56.329 0.056 0.000 1.368 22 c CB 0.013 42.574 42.510 0.084 0.000 1.884 22 c HN 0.936 nan 8.230 nan 0.000 0.454 23 K N 4.157 124.502 120.400 -0.092 0.000 2.231 23 K HA 0.467 4.787 4.320 -0.000 0.000 0.275 23 K C 0.300 176.834 176.600 -0.111 0.000 1.105 23 K CA 0.102 56.298 56.287 -0.151 0.000 0.931 23 K CB 0.973 33.407 32.500 -0.110 0.000 1.296 23 K HN 0.882 nan 8.250 nan 0.000 0.446 24 A N 3.145 125.870 122.820 -0.158 0.000 2.492 24 A HA 0.263 4.583 4.320 -0.000 0.000 0.254 24 A C -0.262 177.288 177.584 -0.056 0.000 1.091 24 A CA 0.128 52.156 52.037 -0.016 0.000 0.768 24 A CB 0.271 19.303 19.000 0.054 0.000 1.028 24 A HN 0.618 nan 8.150 nan 0.000 0.498 25 S N 0.534 116.279 115.700 0.075 0.000 2.542 25 S HA 0.705 5.175 4.470 -0.000 0.000 0.293 25 S C 0.631 175.326 174.600 0.158 0.000 1.089 25 S CA 0.215 58.444 58.200 0.048 0.000 0.961 25 S CB 1.753 64.972 63.200 0.033 0.000 1.062 25 S HN 2.243 nan 8.310 nan 0.000 0.483 26 G N 1.509 110.366 108.800 0.095 0.000 2.225 26 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.264 26 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.264 26 G C -0.450 174.602 174.900 0.253 0.000 1.060 26 G CA 0.908 46.092 45.100 0.139 0.000 0.833 26 G HN 1.465 nan 8.290 nan 0.000 0.498 27 Y N -3.473 116.870 120.300 0.072 0.000 2.732 27 Y HA 0.622 5.172 4.550 -0.000 0.000 0.342 27 Y C -0.221 175.735 175.900 0.094 0.000 1.203 27 Y CA -0.921 57.234 58.100 0.091 0.000 1.092 27 Y CB 0.237 38.779 38.460 0.138 0.000 1.345 27 Y HN 0.276 nan 8.280 nan 0.000 0.458 28 T N 4.246 118.756 114.554 -0.073 0.000 2.776 28 T HA 0.099 4.449 4.350 -0.000 0.000 0.292 28 T C 0.607 175.159 174.700 -0.247 0.000 0.921 28 T CA -0.155 61.859 62.100 -0.144 0.000 1.038 28 T CB -0.135 68.716 68.868 -0.029 0.000 0.910 28 T HN 0.606 nan 8.240 nan 0.000 0.536 29 F N 3.756 123.405 119.950 -0.503 0.000 2.063 29 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 29 F C 2.545 178.293 175.800 -0.087 0.000 1.109 29 F CA 1.805 59.577 58.000 -0.380 0.000 1.212 29 F CB -0.860 37.995 39.000 -0.242 0.000 0.973 29 F HN 0.497 nan 8.300 nan 0.000 0.480 30 T N -0.464 114.019 114.554 -0.118 0.000 2.996 30 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 30 T C 0.644 175.249 174.700 -0.158 0.000 1.126 30 T CA 1.533 63.528 62.100 -0.174 0.000 1.103 30 T CB -0.752 68.085 68.868 -0.050 0.000 0.870 30 T HN 0.607 nan 8.240 nan 0.000 0.528 31 D N -1.432 118.867 120.400 -0.170 0.000 2.535 31 D HA 0.122 4.762 4.640 -0.000 0.000 0.229 31 D C -0.272 175.932 176.300 -0.160 0.000 1.238 31 D CA -0.487 53.404 54.000 -0.182 0.000 0.824 31 D CB 0.183 40.836 40.800 -0.245 0.000 1.045 31 D HN 0.239 nan 8.370 nan 0.000 0.500 32 H N 0.913 120.015 119.070 0.053 0.000 3.018 32 H HA 0.589 5.145 4.556 -0.000 0.000 0.334 32 H C -0.260 175.071 175.328 0.006 0.000 0.983 32 H CA -1.592 54.494 56.048 0.064 0.000 1.363 32 H CB 1.390 31.246 29.762 0.157 0.000 1.668 32 H HN 0.208 nan 8.280 nan 0.000 0.513 33 A N 4.153 127.051 122.820 0.130 0.000 2.587 33 A HA 0.170 4.489 4.320 -0.000 0.000 0.233 33 A C 0.118 177.774 177.584 0.120 0.000 1.049 33 A CA 0.204 52.298 52.037 0.094 0.000 0.754 33 A CB -0.086 18.895 19.000 -0.031 0.000 0.977 33 A HN 0.481 nan 8.150 nan 0.000 0.509 34 I N 2.743 123.393 120.570 0.134 0.000 2.378 34 I HA 0.312 4.481 4.170 -0.000 0.000 0.291 34 I C 0.426 176.581 176.117 0.063 0.000 0.992 34 I CA -0.077 61.259 61.300 0.059 0.000 1.154 34 I CB 0.836 38.889 38.000 0.089 0.000 1.315 34 I HN 0.725 nan 8.210 nan 0.000 0.448 35 H N 4.044 122.917 119.070 -0.329 0.000 2.567 35 H HA 0.404 4.960 4.556 -0.000 0.000 0.345 35 H C -1.302 173.656 175.328 -0.616 0.000 1.169 35 H CA -0.653 55.260 56.048 -0.224 0.000 1.227 35 H CB 2.103 31.807 29.762 -0.097 0.000 1.607 35 H HN 0.461 nan 8.280 nan 0.000 0.534 36 W N 0.344 121.617 121.300 -0.044 0.000 2.736 36 W HA 0.593 5.253 4.660 -0.000 0.000 0.335 36 W C -0.738 175.719 176.519 -0.103 0.000 1.059 36 W CA -0.466 56.823 57.345 -0.093 0.000 1.226 36 W CB 1.861 31.226 29.460 -0.159 0.000 1.416 36 W HN 0.624 nan 8.180 nan 0.000 0.505 37 A N 2.417 125.343 122.820 0.176 0.000 2.556 37 A HA 0.824 5.144 4.320 -0.000 0.000 0.294 37 A C -1.657 176.072 177.584 0.243 0.000 1.091 37 A CA -1.040 51.108 52.037 0.185 0.000 0.704 37 A CB 2.142 21.279 19.000 0.230 0.000 1.300 37 A HN 0.554 nan 8.150 nan 0.000 0.406 38 K N 1.509 121.984 120.400 0.125 0.000 2.502 38 K HA 0.471 4.791 4.320 -0.000 0.000 0.254 38 K C -1.219 175.400 176.600 0.033 0.000 0.947 38 K CA -0.264 55.980 56.287 -0.071 0.000 0.834 38 K CB 1.443 33.869 32.500 -0.123 0.000 1.112 38 K HN 0.771 nan 8.250 nan 0.000 0.427 39 Q N 4.319 124.149 119.800 0.051 0.000 2.333 39 Q HA 0.241 4.581 4.340 -0.000 0.000 0.265 39 Q C -0.933 175.063 176.000 -0.006 0.000 0.989 39 Q CA -0.633 55.228 55.803 0.096 0.000 0.842 39 Q CB 1.573 30.451 28.738 0.233 0.000 1.262 39 Q HN 0.573 nan 8.270 nan 0.000 0.451 40 K N 3.244 123.654 120.400 0.016 0.000 2.386 40 K HA 0.189 4.509 4.320 -0.000 0.000 0.249 40 K C -1.672 174.944 176.600 0.026 0.000 1.055 40 K CA -1.251 55.041 56.287 0.010 0.000 0.930 40 K CB 0.181 32.708 32.500 0.045 0.000 1.230 40 K HN 0.396 nan 8.250 nan 0.000 0.507 41 P HA -0.170 nan 4.420 nan 0.000 0.205 41 P C -0.640 176.687 177.300 0.043 0.000 1.164 41 P CA 1.574 64.697 63.100 0.038 0.000 0.938 41 P CB 0.203 31.932 31.700 0.048 0.000 0.777 42 E N -0.817 119.411 120.200 0.046 0.000 3.351 42 E HA 0.251 4.601 4.350 -0.000 0.000 0.220 42 E C -0.025 176.601 176.600 0.043 0.000 1.150 42 E CA -0.143 56.283 56.400 0.042 0.000 1.359 42 E CB 0.294 30.019 29.700 0.042 0.000 1.365 42 E HN 0.265 nan 8.360 nan 0.000 0.434 43 Q N -0.771 119.058 119.800 0.048 0.000 2.893 43 Q HA 0.522 4.861 4.340 -0.000 0.000 0.331 43 Q C 0.042 176.077 176.000 0.059 0.000 0.893 43 Q CA -1.159 54.676 55.803 0.053 0.000 0.783 43 Q CB 1.418 30.193 28.738 0.061 0.000 1.440 43 Q HN 0.371 nan 8.270 nan 0.000 0.508 44 G N 0.088 108.929 108.800 0.068 0.000 2.634 44 G HA2 0.463 4.422 3.960 -0.000 0.000 0.255 44 G HA3 0.463 4.422 3.960 -0.000 0.000 0.255 44 G C -0.871 174.093 174.900 0.107 0.000 1.205 44 G CA -0.280 44.868 45.100 0.079 0.000 0.884 44 G HN 0.212 nan 8.290 nan 0.000 0.549 45 L N 0.068 121.367 121.223 0.127 0.000 2.344 45 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 45 L C 0.447 177.431 176.870 0.189 0.000 1.035 45 L CA -0.631 54.313 54.840 0.173 0.000 0.807 45 L CB 1.751 43.944 42.059 0.223 0.000 1.237 45 L HN 0.711 nan 8.230 nan 0.000 0.442 46 E N -0.020 120.300 120.200 0.201 0.000 2.392 46 E HA 0.288 4.638 4.350 -0.000 0.000 0.269 46 E C -1.793 174.946 176.600 0.231 0.000 0.924 46 E CA -0.881 55.660 56.400 0.235 0.000 0.784 46 E CB 1.862 31.718 29.700 0.260 0.000 1.292 46 E HN 0.508 nan 8.360 nan 0.000 0.447 47 W N 2.731 124.072 121.300 0.067 0.000 2.338 47 W HA 0.384 5.044 4.660 -0.000 0.000 0.307 47 W C 0.005 176.492 176.519 -0.053 0.000 1.167 47 W CA -0.557 56.808 57.345 0.033 0.000 1.208 47 W CB 0.643 30.146 29.460 0.072 0.000 1.228 47 W HN 0.636 nan 8.180 nan 0.000 0.499 48 I N 4.276 124.460 120.570 -0.643 0.000 2.270 48 I HA 0.270 4.440 4.170 -0.000 0.000 0.239 48 I C 1.459 176.949 176.117 -1.046 0.000 1.080 48 I CA 1.362 62.207 61.300 -0.759 0.000 1.383 48 I CB -0.393 37.344 38.000 -0.438 0.000 1.097 48 I HN 0.614 nan 8.210 nan 0.000 0.420 49 G N -1.109 106.931 108.800 -1.268 0.000 2.325 49 G HA2 0.332 4.292 3.960 -0.000 0.000 0.295 49 G HA3 0.332 4.292 3.960 -0.000 0.000 0.295 49 G C -2.046 172.592 174.900 -0.438 0.000 1.274 49 G CA -0.340 44.013 45.100 -1.245 0.000 0.857 49 G HN 0.141 nan 8.290 nan 0.000 0.499 50 Y N -1.367 118.706 120.300 -0.379 0.000 2.562 50 Y HA 0.856 5.406 4.550 -0.000 0.000 0.345 50 Y C -1.245 174.548 175.900 -0.177 0.000 1.045 50 Y CA -1.940 56.028 58.100 -0.219 0.000 1.028 50 Y CB 2.009 40.203 38.460 -0.442 0.000 1.297 50 Y HN 0.736 nan 8.280 nan 0.000 0.463 51 I N 3.088 123.696 120.570 0.063 0.000 2.468 51 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 51 I C -1.022 175.135 176.117 0.066 0.000 1.039 51 I CA -0.226 61.056 61.300 -0.029 0.000 1.074 51 I CB 1.577 39.598 38.000 0.035 0.000 1.228 51 I HN 0.808 nan 8.210 nan 0.000 0.436 52 S N 10.341 126.075 115.700 0.057 0.000 2.439 52 S HA 0.491 4.960 4.470 -0.000 0.000 0.282 52 S C -2.229 172.317 174.600 -0.090 0.000 1.170 52 S CA -1.191 57.035 58.200 0.044 0.000 1.054 52 S CB 0.493 63.761 63.200 0.114 0.000 0.956 52 S HN 0.492 nan 8.310 nan 0.000 0.490 53 P HA 0.305 nan 4.420 nan 0.000 0.271 53 P C 0.961 178.130 177.300 -0.218 0.000 1.244 53 P CA 0.582 63.463 63.100 -0.366 0.000 0.793 53 P CB 0.109 31.164 31.700 -1.074 0.000 0.984 54 G N 1.687 110.406 108.800 -0.134 0.000 2.554 54 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 54 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 54 G C -0.687 174.192 174.900 -0.035 0.000 1.172 54 G CA 0.059 45.116 45.100 -0.073 0.000 0.950 54 G HN 0.748 nan 8.290 nan 0.000 0.557 55 N N 2.374 121.066 118.700 -0.014 0.000 2.412 55 N HA 0.398 5.138 4.740 -0.000 0.000 0.279 55 N C -0.830 174.678 175.510 -0.003 0.000 1.287 55 N CA 0.518 53.568 53.050 0.000 0.000 0.948 55 N CB 0.337 38.834 38.487 0.016 0.000 1.255 55 N HN 0.574 nan 8.380 nan 0.000 0.485 56 D N 0.914 121.309 120.400 -0.009 0.000 2.619 56 D HA -0.075 4.564 4.640 -0.000 0.000 0.238 56 D C -0.549 175.735 176.300 -0.026 0.000 1.158 56 D CA 0.508 54.498 54.000 -0.017 0.000 1.251 56 D CB -0.186 40.611 40.800 -0.005 0.000 1.134 56 D HN 0.467 nan 8.370 nan 0.000 0.487 57 D N 1.787 122.166 120.400 -0.034 0.000 2.249 57 D HA 0.272 4.912 4.640 -0.000 0.000 0.246 57 D C -0.359 175.815 176.300 -0.209 0.000 1.114 57 D CA -0.614 53.348 54.000 -0.064 0.000 0.854 57 D CB 0.570 41.383 40.800 0.023 0.000 1.132 57 D HN 0.316 nan 8.370 nan 0.000 0.461 58 I N -0.163 120.246 120.570 -0.269 0.000 2.730 58 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 58 I C -1.022 174.801 176.117 -0.490 0.000 1.089 58 I CA -1.113 59.908 61.300 -0.466 0.000 1.041 58 I CB 2.286 40.127 38.000 -0.266 0.000 1.235 58 I HN 0.065 nan 8.210 nan 0.000 0.423 59 K N 3.621 123.580 120.400 -0.734 0.000 2.523 59 K HA 0.609 4.929 4.320 -0.000 0.000 0.257 59 K C -2.364 174.064 176.600 -0.285 0.000 0.932 59 K CA -0.489 55.632 56.287 -0.276 0.000 0.812 59 K CB 1.713 34.161 32.500 -0.087 0.000 1.326 59 K HN 0.622 nan 8.250 nan 0.000 0.433 60 Y N 1.089 121.337 120.300 -0.086 0.000 2.485 60 Y HA 0.404 4.954 4.550 -0.000 0.000 0.345 60 Y C 0.247 176.133 175.900 -0.023 0.000 0.998 60 Y CA -0.970 57.035 58.100 -0.160 0.000 1.059 60 Y CB 1.682 40.091 38.460 -0.086 0.000 1.234 60 Y HN 0.643 nan 8.280 nan 0.000 0.461 61 N N 2.113 120.817 118.700 0.006 0.000 2.468 61 N HA -0.063 4.677 4.740 -0.000 0.000 0.265 61 N C 1.013 176.702 175.510 0.298 0.000 1.199 61 N CA 0.542 53.762 53.050 0.283 0.000 0.928 61 N CB 0.737 39.407 38.487 0.306 0.000 1.059 61 N HN 0.919 nan 8.380 nan 0.000 0.467 62 E N 3.262 123.614 120.200 0.255 0.000 2.086 62 E HA -0.309 4.041 4.350 -0.000 0.000 0.205 62 E C 0.945 177.613 176.600 0.113 0.000 1.027 62 E CA 1.494 57.988 56.400 0.158 0.000 0.830 62 E CB 0.040 29.820 29.700 0.134 0.000 0.751 62 E HN 0.670 nan 8.360 nan 0.000 0.456 63 K N -0.965 119.509 120.400 0.123 0.000 2.519 63 K HA -0.135 4.185 4.320 -0.000 0.000 0.196 63 K C 0.665 177.057 176.600 -0.346 0.000 1.041 63 K CA 0.832 57.075 56.287 -0.073 0.000 0.954 63 K CB 0.031 32.501 32.500 -0.050 0.000 0.774 63 K HN 0.121 nan 8.250 nan 0.000 0.480 64 F N 0.281 120.259 119.950 0.047 0.000 2.746 64 F HA 0.216 4.743 4.527 -0.000 0.000 0.320 64 F C 0.131 175.912 175.800 -0.032 0.000 1.097 64 F CA -0.589 57.431 58.000 0.034 0.000 1.195 64 F CB 0.601 39.642 39.000 0.067 0.000 1.056 64 F HN -0.327 nan 8.300 nan 0.000 0.562 65 K N 1.126 121.519 120.400 -0.011 0.000 2.447 65 K HA 0.332 4.652 4.320 -0.000 0.000 0.281 65 K C 1.084 177.558 176.600 -0.209 0.000 1.031 65 K CA 1.094 57.204 56.287 -0.295 0.000 1.019 65 K CB 0.465 32.815 32.500 -0.249 0.000 0.918 65 K HN 0.427 nan 8.250 nan 0.000 0.476 66 G N 3.448 112.104 108.800 -0.241 0.000 2.493 66 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.206 66 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.206 66 G C 1.140 175.983 174.900 -0.096 0.000 1.109 66 G CA 0.295 45.306 45.100 -0.148 0.000 0.689 66 G HN 0.528 nan 8.290 nan 0.000 0.516 67 K N 1.223 121.590 120.400 -0.056 0.000 2.242 67 K HA 0.688 5.008 4.320 -0.000 0.000 0.200 67 K C 1.200 177.815 176.600 0.026 0.000 1.050 67 K CA 1.445 57.727 56.287 -0.009 0.000 0.981 67 K CB 0.139 32.646 32.500 0.013 0.000 0.795 67 K HN 0.850 nan 8.250 nan 0.000 0.477 68 A N -0.319 122.548 122.820 0.079 0.000 2.330 68 A HA 0.633 4.953 4.320 -0.000 0.000 0.329 68 A C -1.012 176.623 177.584 0.086 0.000 1.135 68 A CA -0.598 51.473 52.037 0.056 0.000 0.817 68 A CB 1.511 20.567 19.000 0.093 0.000 1.269 68 A HN 0.107 nan 8.150 nan 0.000 0.469 69 T N 2.246 116.820 114.554 0.033 0.000 2.985 69 T HA 0.449 4.798 4.350 -0.000 0.000 0.315 69 T C -0.846 173.859 174.700 0.008 0.000 1.001 69 T CA -0.353 61.808 62.100 0.101 0.000 1.016 69 T CB 0.444 69.307 68.868 -0.010 0.000 0.993 69 T HN 0.346 nan 8.240 nan 0.000 0.454 70 L N 2.699 123.921 121.223 -0.002 0.000 2.375 70 L HA 0.778 5.118 4.340 -0.000 0.000 0.271 70 L C 0.805 177.652 176.870 -0.039 0.000 1.107 70 L CA 0.285 55.007 54.840 -0.197 0.000 0.806 70 L CB 0.933 42.785 42.059 -0.344 0.000 1.146 70 L HN 0.671 nan 8.230 nan 0.000 0.447 71 T N 0.832 115.401 114.554 0.025 0.000 2.885 71 T HA 0.839 5.189 4.350 -0.000 0.000 0.322 71 T C -1.427 173.405 174.700 0.219 0.000 1.387 71 T CA -0.494 61.673 62.100 0.112 0.000 1.041 71 T CB 2.124 71.055 68.868 0.105 0.000 1.287 71 T HN 0.793 nan 8.240 nan 0.000 0.491 72 A N 1.401 124.360 122.820 0.232 0.000 2.587 72 A HA 0.782 5.102 4.320 -0.000 0.000 0.293 72 A C -1.882 175.884 177.584 0.304 0.000 1.087 72 A CA -0.689 51.536 52.037 0.315 0.000 0.692 72 A CB 1.931 21.120 19.000 0.315 0.000 1.291 72 A HN 0.770 nan 8.150 nan 0.000 0.407 73 D N 0.350 120.951 120.400 0.335 0.000 2.462 73 D HA 0.390 5.030 4.640 -0.000 0.000 0.245 73 D C 0.529 176.993 176.300 0.274 0.000 1.122 73 D CA -0.362 53.786 54.000 0.247 0.000 0.864 73 D CB 1.229 42.166 40.800 0.229 0.000 1.098 73 D HN 0.406 nan 8.370 nan 0.000 0.541 74 K N 1.138 121.705 120.400 0.278 0.000 2.360 74 K HA -0.098 4.222 4.320 -0.000 0.000 0.201 74 K C 1.291 178.007 176.600 0.194 0.000 1.046 74 K CA 1.466 57.940 56.287 0.312 0.000 0.940 74 K CB 0.203 32.798 32.500 0.159 0.000 0.748 74 K HN 0.489 nan 8.250 nan 0.000 0.465 75 S N -1.301 114.447 115.700 0.080 0.000 2.497 75 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 75 S C 1.473 176.043 174.600 -0.050 0.000 1.037 75 S CA 0.256 58.466 58.200 0.017 0.000 0.920 75 S CB 0.560 63.775 63.200 0.024 0.000 0.800 75 S HN 0.179 nan 8.310 nan 0.000 0.505 76 S N 0.887 116.527 115.700 -0.099 0.000 2.593 76 S HA 0.350 4.820 4.470 -0.000 0.000 0.236 76 S C 0.281 174.680 174.600 -0.335 0.000 0.991 76 S CA 0.011 58.119 58.200 -0.154 0.000 0.963 76 S CB -0.388 62.760 63.200 -0.088 0.000 0.865 76 S HN 0.381 nan 8.310 nan 0.000 0.488 77 S N 0.967 116.332 115.700 -0.558 0.000 3.628 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.373 77 S C -0.107 173.734 174.600 -1.265 0.000 0.968 77 S CA 0.881 58.248 58.200 -1.389 0.000 1.215 77 S CB -2.451 60.232 63.200 -0.862 0.000 0.912 77 S HN 0.762 nan 8.310 nan 0.000 0.495 78 T N 1.234 115.265 114.554 -0.871 0.000 2.815 78 T HA 0.704 5.053 4.350 -0.000 0.000 0.289 78 T C 0.291 174.756 174.700 -0.392 0.000 1.000 78 T CA 0.051 61.809 62.100 -0.569 0.000 0.958 78 T CB 1.749 70.318 68.868 -0.498 0.000 0.944 78 T HN 0.662 nan 8.240 nan 0.000 0.442 79 A N 3.124 125.881 122.820 -0.106 0.000 2.264 79 A HA 0.873 5.193 4.320 -0.000 0.000 0.304 79 A C -1.291 176.199 177.584 -0.157 0.000 1.100 79 A CA -0.503 51.636 52.037 0.169 0.000 0.839 79 A CB 0.526 19.866 19.000 0.566 0.000 1.121 79 A HN 0.785 nan 8.150 nan 0.000 0.496 80 Y N -1.103 119.287 120.300 0.149 0.000 2.562 80 Y HA 0.623 5.173 4.550 -0.000 0.000 0.345 80 Y C -0.165 175.427 175.900 -0.515 0.000 1.045 80 Y CA -0.544 57.483 58.100 -0.122 0.000 1.028 80 Y CB 2.316 40.720 38.460 -0.093 0.000 1.297 80 Y HN 0.771 nan 8.280 nan 0.000 0.463 81 M N 2.738 122.012 119.600 -0.543 0.000 2.457 81 M HA 0.486 4.966 4.480 -0.000 0.000 0.300 81 M C -1.819 174.259 176.300 -0.371 0.000 1.141 81 M CA -0.489 54.371 55.300 -0.733 0.000 0.901 81 M CB 2.418 34.252 32.600 -1.277 0.000 1.687 81 M HN 0.820 nan 8.290 nan 0.000 0.449 82 Q N 4.679 124.316 119.800 -0.272 0.000 2.356 82 Q HA 0.649 4.988 4.340 -0.000 0.000 0.270 82 Q C -2.298 173.596 176.000 -0.176 0.000 1.058 82 Q CA -0.747 54.940 55.803 -0.194 0.000 0.802 82 Q CB 2.124 30.776 28.738 -0.144 0.000 1.303 82 Q HN 0.857 nan 8.270 nan 0.000 0.444 83 L N 3.722 124.843 121.223 -0.170 0.000 2.325 83 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 83 L C -0.456 176.361 176.870 -0.089 0.000 1.004 83 L CA -0.889 53.869 54.840 -0.137 0.000 0.823 83 L CB 1.654 43.588 42.059 -0.209 0.000 1.236 83 L HN 0.643 nan 8.230 nan 0.000 0.415 84 N N 1.197 119.859 118.700 -0.063 0.000 2.492 84 N HA 0.179 4.919 4.740 -0.000 0.000 0.289 84 N C 0.200 175.688 175.510 -0.035 0.000 1.133 84 N CA -0.166 52.853 53.050 -0.051 0.000 0.961 84 N CB 1.717 40.171 38.487 -0.054 0.000 1.186 84 N HN 0.656 nan 8.380 nan 0.000 0.493 85 S N -0.535 115.147 115.700 -0.031 0.000 3.477 85 S HA -0.208 4.262 4.470 -0.000 0.000 0.371 85 S C 0.451 175.047 174.600 -0.007 0.000 0.965 85 S CA 0.142 58.331 58.200 -0.020 0.000 1.239 85 S CB -2.049 61.137 63.200 -0.024 0.000 0.918 85 S HN 0.483 nan 8.310 nan 0.000 0.498 86 L N 0.698 121.920 121.223 -0.003 0.000 2.543 86 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 86 L C 0.997 177.883 176.870 0.028 0.000 1.236 86 L CA 1.011 55.860 54.840 0.015 0.000 0.871 86 L CB 0.547 42.615 42.059 0.015 0.000 1.121 86 L HN 0.665 nan 8.230 nan 0.000 0.501 87 T N 0.003 114.584 114.554 0.045 0.000 2.816 87 T HA 0.210 4.560 4.350 -0.000 0.000 0.299 87 T C 0.871 175.612 174.700 0.069 0.000 1.230 87 T CA -0.209 61.920 62.100 0.047 0.000 1.007 87 T CB 1.676 70.564 68.868 0.033 0.000 1.289 87 T HN 0.563 nan 8.240 nan 0.000 0.508 88 S N 0.900 116.640 115.700 0.067 0.000 2.387 88 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 88 S C 1.695 176.348 174.600 0.089 0.000 1.035 88 S CA 1.952 60.199 58.200 0.079 0.000 1.014 88 S CB -0.426 62.815 63.200 0.068 0.000 0.836 88 S HN 0.805 nan 8.310 nan 0.000 0.466 89 E N 1.378 121.627 120.200 0.081 0.000 2.153 89 E HA -0.138 4.211 4.350 -0.000 0.000 0.194 89 E C 1.001 177.683 176.600 0.136 0.000 0.988 89 E CA 1.056 57.511 56.400 0.093 0.000 0.811 89 E CB -0.156 29.587 29.700 0.072 0.000 0.746 89 E HN 0.323 nan 8.360 nan 0.000 0.466 90 D N 0.123 120.614 120.400 0.152 0.000 2.392 90 D HA -0.040 4.600 4.640 -0.000 0.000 0.228 90 D C -0.229 176.231 176.300 0.266 0.000 1.003 90 D CA 0.408 54.550 54.000 0.236 0.000 0.917 90 D CB -0.095 40.810 40.800 0.174 0.000 0.890 90 D HN -0.016 nan 8.370 nan 0.000 0.532 91 S N 0.447 116.252 115.700 0.176 0.000 2.455 91 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 91 S C 0.321 174.982 174.600 0.102 0.000 1.216 91 S CA -0.432 57.858 58.200 0.151 0.000 1.055 91 S CB 1.309 64.575 63.200 0.109 0.000 0.939 91 S HN 0.339 nan 8.310 nan 0.000 0.494 92 A N 3.101 125.952 122.820 0.052 0.000 2.456 92 A HA 0.634 4.954 4.320 -0.000 0.000 0.294 92 A C -1.382 176.041 177.584 -0.268 0.000 1.057 92 A CA -0.753 51.198 52.037 -0.143 0.000 0.623 92 A CB 0.464 19.284 19.000 -0.301 0.000 1.338 92 A HN 0.514 nan 8.150 nan 0.000 0.464 93 V N 0.551 120.266 119.914 -0.331 0.000 2.481 93 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 93 V C -1.120 174.631 176.094 -0.572 0.000 1.042 93 V CA -0.163 61.914 62.300 -0.372 0.000 0.928 93 V CB 0.913 32.516 31.823 -0.368 0.000 0.986 93 V HN 0.662 nan 8.190 nan 0.000 0.462 94 Y N 3.658 123.841 120.300 -0.194 0.000 2.377 94 Y HA 0.692 5.242 4.550 -0.000 0.000 0.339 94 Y C -0.402 175.413 175.900 -0.141 0.000 1.011 94 Y CA -0.664 57.420 58.100 -0.026 0.000 1.093 94 Y CB 1.739 40.249 38.460 0.083 0.000 1.201 94 Y HN 0.489 nan 8.280 nan 0.000 0.455 95 F N 2.049 122.146 119.950 0.244 0.000 2.532 95 F HA 0.619 5.146 4.527 -0.000 0.000 0.321 95 F C 0.090 175.778 175.800 -0.187 0.000 1.089 95 F CA -1.144 56.922 58.000 0.111 0.000 0.926 95 F CB 1.283 40.431 39.000 0.246 0.000 1.168 95 F HN 0.611 nan 8.300 nan 0.000 0.459 96 c N 1.171 119.598 118.600 -0.288 0.000 2.423 96 c HA 0.953 5.523 4.570 -0.000 0.000 0.378 96 c C -0.598 173.144 174.090 -0.580 0.000 1.244 96 c CA -0.886 54.923 56.329 -0.867 0.000 1.978 96 c CB 1.519 43.297 42.510 -1.220 0.000 2.252 96 c HN 0.957 nan 8.230 nan 0.000 0.526 97 K N -0.965 119.071 120.400 -0.608 0.000 2.548 97 K HA 0.428 4.748 4.320 -0.000 0.000 0.282 97 K C 0.360 176.744 176.600 -0.360 0.000 1.006 97 K CA -0.658 55.298 56.287 -0.551 0.000 0.892 97 K CB 1.429 33.441 32.500 -0.813 0.000 1.499 97 K HN 0.771 nan 8.250 nan 0.000 0.433 98 R N 0.596 120.885 120.500 -0.352 0.000 2.290 98 R HA 0.160 4.500 4.340 -0.000 0.000 0.197 98 R C 0.285 176.350 176.300 -0.392 0.000 0.913 98 R CA 0.988 56.892 56.100 -0.327 0.000 1.040 98 R CB 0.496 30.558 30.300 -0.397 0.000 0.992 98 R HN 0.502 nan 8.270 nan 0.000 0.500 99 S N -2.399 113.020 115.700 -0.468 0.000 3.483 99 S HA 0.078 4.548 4.470 -0.000 0.000 0.296 99 S C -0.263 173.906 174.600 -0.719 0.000 1.197 99 S CA -0.601 57.321 58.200 -0.462 0.000 1.357 99 S CB -0.437 62.519 63.200 -0.406 0.000 1.590 99 S HN 0.061 nan 8.310 nan 0.000 0.444 100 Y N 0.364 120.362 120.300 -0.502 0.000 2.177 100 Y HA 0.354 4.904 4.550 -0.000 0.000 0.291 100 Y C 0.259 175.702 175.900 -0.760 0.000 1.117 100 Y CA 1.345 59.021 58.100 -0.706 0.000 1.114 100 Y CB -0.020 37.986 38.460 -0.757 0.000 1.017 100 Y HN 0.472 nan 8.280 nan 0.000 0.505 101 Y N 0.653 120.914 120.300 -0.065 0.000 2.717 101 Y HA 0.579 5.129 4.550 -0.000 0.000 0.329 101 Y C 0.499 176.327 175.900 -0.121 0.000 1.017 101 Y CA -1.001 57.052 58.100 -0.078 0.000 1.275 101 Y CB 0.619 39.053 38.460 -0.042 0.000 1.109 101 Y HN 0.000 nan 8.280 nan 0.000 0.511 102 G N 0.000 108.777 108.800 -0.038 0.000 2.866 102 G HA2 0.241 4.201 3.960 -0.000 0.000 0.289 102 G HA3 0.241 4.201 3.960 -0.000 0.000 0.289 102 G C -1.801 173.154 174.900 0.092 0.000 1.396 102 G CA -0.984 44.074 45.100 -0.069 0.000 0.848 102 G HN 0.582 nan 8.290 nan 0.000 0.515 103 H N -0.431 118.595 119.070 -0.072 0.000 2.767 103 H HA 0.220 4.776 4.556 -0.000 0.000 0.316 103 H C -0.471 174.875 175.328 0.030 0.000 1.059 103 H CA -0.619 55.449 56.048 0.033 0.000 1.461 103 H CB 0.664 30.412 29.762 -0.023 0.000 1.475 103 H HN 0.343 nan 8.280 nan 0.000 0.531 104 W N 2.662 123.896 121.300 -0.110 0.000 2.283 104 W HA 0.318 4.978 4.660 -0.000 0.000 0.341 104 W C 0.694 177.075 176.519 -0.230 0.000 1.206 104 W CA -0.225 57.012 57.345 -0.181 0.000 1.294 104 W CB 0.634 29.964 29.460 -0.216 0.000 1.154 104 W HN 0.624 nan 8.180 nan 0.000 0.613 105 G N 0.159 109.025 108.800 0.111 0.000 2.547 105 G HA2 0.265 4.225 3.960 -0.000 0.000 0.291 105 G HA3 0.265 4.225 3.960 -0.000 0.000 0.291 105 G C 0.502 175.561 174.900 0.264 0.000 1.211 105 G CA -0.523 44.626 45.100 0.081 0.000 0.950 105 G HN 0.630 nan 8.290 nan 0.000 0.504 106 Q N -0.721 119.169 119.800 0.152 0.000 2.226 106 Q HA 0.237 4.577 4.340 -0.000 0.000 0.204 106 Q C 1.060 177.170 176.000 0.183 0.000 0.975 106 Q CA 0.690 56.592 55.803 0.165 0.000 0.866 106 Q CB -0.215 28.559 28.738 0.060 0.000 0.915 106 Q HN 1.511 nan 8.270 nan 0.000 0.440 107 G N 0.034 108.840 108.800 0.010 0.000 3.039 107 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 107 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 107 G C -0.705 174.064 174.900 -0.218 0.000 1.066 107 G CA -0.290 44.519 45.100 -0.484 0.000 0.774 107 G HN 0.148 nan 8.290 nan 0.000 0.591 108 T N 2.232 116.675 114.554 -0.185 0.000 2.807 108 T HA 0.710 5.059 4.350 -0.000 0.000 0.279 108 T C 0.333 175.008 174.700 -0.042 0.000 0.993 108 T CA -0.055 62.017 62.100 -0.047 0.000 0.970 108 T CB 1.548 70.449 68.868 0.054 0.000 0.950 108 T HN 0.881 nan 8.240 nan 0.000 0.441 109 T N 3.552 118.085 114.554 -0.035 0.000 2.753 109 T HA 0.459 4.809 4.350 -0.000 0.000 0.297 109 T C -0.275 174.443 174.700 0.030 0.000 0.981 109 T CA -0.653 61.429 62.100 -0.029 0.000 0.956 109 T CB 0.511 69.341 68.868 -0.063 0.000 0.936 109 T HN 0.242 nan 8.240 nan 0.000 0.463 110 L N 4.286 125.572 121.223 0.106 0.000 2.257 110 L HA 0.398 4.738 4.340 -0.000 0.000 0.290 110 L C 0.150 177.071 176.870 0.085 0.000 1.044 110 L CA 0.116 55.029 54.840 0.121 0.000 0.810 110 L CB 0.842 43.038 42.059 0.228 0.000 1.193 110 L HN 0.670 nan 8.230 nan 0.000 0.425 111 T N 3.775 118.357 114.554 0.046 0.000 2.767 111 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 111 T C -0.343 174.411 174.700 0.090 0.000 0.973 111 T CA -0.473 61.653 62.100 0.043 0.000 0.996 111 T CB 1.474 70.313 68.868 -0.049 0.000 0.927 111 T HN 0.210 nan 8.240 nan 0.000 0.456 112 V N 3.270 123.252 119.914 0.113 0.000 2.313 112 V HA 0.669 4.789 4.120 -0.000 0.000 0.278 112 V C 0.012 176.190 176.094 0.140 0.000 1.017 112 V CA -0.193 62.176 62.300 0.114 0.000 0.823 112 V CB 1.051 32.934 31.823 0.099 0.000 1.010 112 V HN 0.974 nan 8.190 nan 0.000 0.443 113 S N 2.576 118.374 115.700 0.165 0.000 2.596 113 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 113 S C 0.951 175.628 174.600 0.129 0.000 1.155 113 S CA 0.129 58.438 58.200 0.183 0.000 0.827 113 S CB 2.277 65.687 63.200 0.350 0.000 1.130 113 S HN 0.660 nan 8.310 nan 0.000 0.467 114 S N 1.325 117.074 115.700 0.082 0.000 2.425 114 S HA 0.311 4.781 4.470 -0.000 0.000 0.225 114 S C 1.087 175.685 174.600 -0.004 0.000 1.024 114 S CA 0.377 58.596 58.200 0.032 0.000 0.951 114 S CB -0.557 62.650 63.200 0.012 0.000 0.796 114 S HN 1.011 nan 8.310 nan 0.000 0.498 115 A N 2.048 124.834 122.820 -0.056 0.000 2.409 115 A HA 0.516 4.836 4.320 -0.000 0.000 0.246 115 A C 0.521 178.039 177.584 -0.110 0.000 1.099 115 A CA -0.279 51.637 52.037 -0.203 0.000 0.789 115 A CB 0.022 18.651 19.000 -0.619 0.000 1.053 115 A HN 0.325 nan 8.150 nan 0.000 0.503 116 S N -0.512 115.109 115.700 -0.132 0.000 2.654 116 S HA 0.479 4.949 4.470 -0.000 0.000 0.283 116 S C 0.087 174.721 174.600 0.056 0.000 1.180 116 S CA -0.513 57.680 58.200 -0.012 0.000 1.021 116 S CB 1.228 64.421 63.200 -0.013 0.000 1.018 116 S HN 0.729 nan 8.310 nan 0.000 0.532 117 T N 3.253 117.908 114.554 0.168 0.000 2.834 117 T HA 0.233 4.583 4.350 -0.000 0.000 0.298 117 T C -0.160 174.676 174.700 0.227 0.000 0.966 117 T CA -0.005 62.264 62.100 0.281 0.000 1.141 117 T CB -0.054 68.951 68.868 0.229 0.000 0.905 117 T HN 0.361 nan 8.240 nan 0.000 0.535 118 K N 2.001 122.575 120.400 0.290 0.000 2.463 118 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 118 K C 0.518 177.228 176.600 0.183 0.000 0.942 118 K CA -0.714 55.686 56.287 0.188 0.000 0.814 118 K CB 2.069 34.645 32.500 0.127 0.000 1.122 118 K HN 0.729 nan 8.250 nan 0.000 0.425 119 G N 3.125 111.997 108.800 0.121 0.000 2.572 119 G HA2 0.365 4.325 3.960 -0.000 0.000 0.261 119 G HA3 0.365 4.325 3.960 -0.000 0.000 0.261 119 G C -2.521 172.341 174.900 -0.063 0.000 1.197 119 G CA -0.949 44.154 45.100 0.005 0.000 0.870 119 G HN 0.272 nan 8.290 nan 0.000 0.548 120 P HA 0.381 nan 4.420 nan 0.000 0.281 120 P C -0.650 176.574 177.300 -0.127 0.000 1.264 120 P CA -0.629 62.420 63.100 -0.085 0.000 0.824 120 P CB 1.532 33.145 31.700 -0.145 0.000 1.092 121 S N 0.095 115.680 115.700 -0.192 0.000 2.429 121 S HA 0.352 4.822 4.470 -0.000 0.000 0.302 121 S C -0.279 173.988 174.600 -0.555 0.000 1.115 121 S CA -0.578 57.380 58.200 -0.402 0.000 1.095 121 S CB 0.375 63.252 63.200 -0.538 0.000 0.987 121 S HN 0.122 nan 8.310 nan 0.000 0.474 122 V N 5.428 125.061 119.914 -0.468 0.000 2.334 122 V HA 0.376 4.496 4.120 -0.000 0.000 0.267 122 V C -0.670 175.240 176.094 -0.306 0.000 1.040 122 V CA -0.478 61.621 62.300 -0.334 0.000 0.866 122 V CB -0.583 31.136 31.823 -0.173 0.000 1.019 122 V HN 0.643 nan 8.190 nan 0.000 0.468 123 F N 6.917 126.885 119.950 0.029 0.000 2.379 123 F HA 0.574 5.101 4.527 -0.000 0.000 0.332 123 F C -1.764 174.065 175.800 0.049 0.000 1.096 123 F CA -2.922 55.099 58.000 0.035 0.000 1.105 123 F CB 1.188 40.210 39.000 0.037 0.000 1.189 123 F HN 0.279 nan 8.300 nan 0.000 0.515 124 P HA 0.361 nan 4.420 nan 0.000 0.288 124 P C -1.289 176.109 177.300 0.163 0.000 1.267 124 P CA -0.404 62.817 63.100 0.200 0.000 0.815 124 P CB 1.831 33.632 31.700 0.168 0.000 0.989 125 L N 2.826 124.147 121.223 0.164 0.000 2.342 125 L HA 0.714 5.054 4.340 -0.000 0.000 0.276 125 L C 0.105 177.040 176.870 0.109 0.000 0.997 125 L CA -0.230 54.684 54.840 0.122 0.000 0.838 125 L CB 1.240 43.374 42.059 0.126 0.000 1.224 125 L HN 0.487 nan 8.230 nan 0.000 0.416 126 A N 3.649 126.516 122.820 0.078 0.000 2.520 126 A HA 0.960 5.280 4.320 -0.000 0.000 0.298 126 A C -2.682 174.927 177.584 0.042 0.000 1.051 126 A CA -1.080 50.997 52.037 0.066 0.000 0.690 126 A CB 0.860 19.910 19.000 0.082 0.000 1.281 126 A HN 0.493 nan 8.150 nan 0.000 0.402 127 P HA 0.418 nan 4.420 nan 0.000 0.274 127 P C 0.613 177.924 177.300 0.018 0.000 1.256 127 P CA -0.557 62.554 63.100 0.019 0.000 0.795 127 P CB 0.660 32.367 31.700 0.012 0.000 1.038 128 C N -0.420 118.887 119.300 0.011 0.000 2.468 128 C HA 0.119 4.579 4.460 -0.000 0.000 0.277 128 C C 0.747 175.744 174.990 0.011 0.000 1.400 128 C CA 1.147 60.171 59.018 0.010 0.000 1.770 128 C CB -1.311 26.431 27.740 0.005 0.000 1.905 128 C HN 0.773 nan 8.230 nan 0.000 0.519 129 S N -1.105 114.602 115.700 0.011 0.000 2.595 129 S HA 0.491 4.960 4.470 -0.000 0.000 0.270 129 S C -0.851 173.756 174.600 0.011 0.000 1.145 129 S CA -1.067 57.139 58.200 0.012 0.000 0.825 129 S CB 1.044 64.249 63.200 0.008 0.000 1.107 129 S HN 0.550 nan 8.310 nan 0.000 0.461 130 R N -0.083 120.425 120.500 0.012 0.000 2.652 130 R HA 0.775 5.115 4.340 -0.000 0.000 0.272 130 R C 0.099 176.404 176.300 0.008 0.000 1.162 130 R CA 0.134 56.241 56.100 0.012 0.000 1.199 130 R CB -0.560 29.749 30.300 0.014 0.000 1.166 130 R HN 0.838 nan 8.270 nan 0.000 0.597 131 S N -1.127 114.577 115.700 0.006 0.000 3.614 131 S HA -0.159 4.310 4.470 -0.000 0.000 0.360 131 S C 0.674 175.275 174.600 0.002 0.000 1.023 131 S CA 1.042 59.244 58.200 0.004 0.000 1.114 131 S CB -1.635 61.567 63.200 0.004 0.000 0.907 131 S HN 0.804 nan 8.310 nan 0.000 0.470 132 T N -1.570 112.985 114.554 0.001 0.000 2.915 132 T HA 0.027 4.377 4.350 -0.000 0.000 0.269 132 T C 1.487 176.185 174.700 -0.002 0.000 1.071 132 T CA 1.296 63.395 62.100 -0.000 0.000 1.132 132 T CB 0.001 68.868 68.868 -0.001 0.000 0.878 132 T HN 0.469 nan 8.240 nan 0.000 0.479 133 S N -1.351 114.347 115.700 -0.003 0.000 5.436 133 S HA 0.232 4.702 4.470 -0.000 0.000 0.141 133 S C -0.003 174.596 174.600 -0.002 0.000 1.082 133 S CA -0.506 57.692 58.200 -0.003 0.000 1.393 133 S CB 0.510 63.707 63.200 -0.005 0.000 2.010 133 S HN 0.423 nan 8.310 nan 0.000 0.610 134 E N 0.430 120.628 120.200 -0.003 0.000 2.586 134 E HA 0.499 4.849 4.350 -0.000 0.000 0.232 134 E C -0.914 175.686 176.600 -0.001 0.000 0.854 134 E CA -0.275 56.124 56.400 -0.002 0.000 0.938 134 E CB 1.547 31.245 29.700 -0.003 0.000 1.518 134 E HN 0.198 nan 8.360 nan 0.000 0.400 135 S N 0.477 116.177 115.700 -0.001 0.000 3.122 135 S HA 0.172 4.642 4.470 -0.000 0.000 0.249 135 S C -0.933 173.667 174.600 -0.001 0.000 1.334 135 S CA -0.022 58.178 58.200 0.001 0.000 1.251 135 S CB -0.257 62.944 63.200 0.003 0.000 1.034 135 S HN 0.266 nan 8.310 nan 0.000 0.478 136 T N 1.965 116.515 114.554 -0.006 0.000 3.011 136 T HA 0.641 4.991 4.350 -0.000 0.000 0.303 136 T C -0.422 174.267 174.700 -0.018 0.000 0.997 136 T CA -0.566 61.526 62.100 -0.014 0.000 1.007 136 T CB 1.712 70.571 68.868 -0.016 0.000 1.017 136 T HN 0.267 nan 8.240 nan 0.000 0.443 137 A N 2.257 125.061 122.820 -0.027 0.000 2.337 137 A HA 0.993 5.313 4.320 -0.000 0.000 0.331 137 A C -0.335 177.210 177.584 -0.065 0.000 1.137 137 A CA -0.876 51.143 52.037 -0.029 0.000 0.807 137 A CB 1.149 20.142 19.000 -0.011 0.000 1.250 137 A HN 1.126 nan 8.150 nan 0.000 0.468 138 A N 1.325 124.109 122.820 -0.059 0.000 2.365 138 A HA 0.768 5.088 4.320 -0.000 0.000 0.318 138 A C -1.143 176.391 177.584 -0.082 0.000 1.091 138 A CA -0.395 51.589 52.037 -0.090 0.000 0.763 138 A CB 0.861 19.831 19.000 -0.050 0.000 1.248 138 A HN 0.712 nan 8.150 nan 0.000 0.442 139 L N 0.564 121.698 121.223 -0.148 0.000 2.327 139 L HA 0.971 5.311 4.340 -0.000 0.000 0.258 139 L C 0.573 177.446 176.870 0.005 0.000 1.024 139 L CA -0.077 54.724 54.840 -0.065 0.000 0.825 139 L CB 1.488 43.481 42.059 -0.110 0.000 1.386 139 L HN 1.157 nan 8.230 nan 0.000 0.417 140 G N -0.509 108.445 108.800 0.256 0.000 2.548 140 G HA2 0.563 4.523 3.960 -0.000 0.000 0.301 140 G HA3 0.563 4.523 3.960 -0.000 0.000 0.301 140 G C -2.085 173.103 174.900 0.481 0.000 1.349 140 G CA -0.331 45.057 45.100 0.480 0.000 0.792 140 G HN 0.614 nan 8.290 nan 0.000 0.481 141 c N -0.767 118.056 118.600 0.371 0.000 2.707 141 c HA 0.782 5.352 4.570 -0.000 0.000 0.313 141 c C -0.759 173.431 174.090 0.166 0.000 1.209 141 c CA -0.578 55.851 56.329 0.167 0.000 1.635 141 c CB 1.303 43.796 42.510 -0.029 0.000 2.206 141 c HN 0.750 nan 8.230 nan 0.000 0.485 142 L N 3.088 124.399 121.223 0.146 0.000 2.318 142 L HA 0.580 4.920 4.340 -0.000 0.000 0.277 142 L C -0.535 176.380 176.870 0.076 0.000 1.008 142 L CA 0.058 54.990 54.840 0.154 0.000 0.846 142 L CB 1.180 43.377 42.059 0.231 0.000 1.220 142 L HN 0.528 nan 8.230 nan 0.000 0.423 143 V N 5.697 125.655 119.914 0.072 0.000 2.276 143 V HA 0.307 4.427 4.120 -0.000 0.000 0.249 143 V C 0.464 176.648 176.094 0.150 0.000 1.160 143 V CA -0.392 61.938 62.300 0.049 0.000 1.042 143 V CB -0.077 31.774 31.823 0.047 0.000 1.224 143 V HN 0.687 nan 8.190 nan 0.000 0.496 144 K N 2.589 123.022 120.400 0.055 0.000 2.156 144 K HA 0.340 4.660 4.320 -0.000 0.000 0.250 144 K C -0.300 176.341 176.600 0.069 0.000 0.955 144 K CA -0.661 55.681 56.287 0.091 0.000 0.855 144 K CB 0.886 33.467 32.500 0.134 0.000 1.101 144 K HN 0.611 nan 8.250 nan 0.000 0.434 145 D N 2.255 122.683 120.400 0.047 0.000 2.927 145 D HA -0.230 4.410 4.640 -0.000 0.000 0.236 145 D C -1.140 175.198 176.300 0.062 0.000 1.163 145 D CA 1.221 55.230 54.000 0.014 0.000 0.801 145 D CB -1.099 39.718 40.800 0.028 0.000 0.975 145 D HN 0.458 nan 8.370 nan 0.000 0.413 146 Y N -1.193 119.142 120.300 0.057 0.000 2.602 146 Y HA 0.813 5.363 4.550 -0.000 0.000 0.342 146 Y C -1.166 174.909 175.900 0.290 0.000 1.029 146 Y CA -1.753 56.351 58.100 0.006 0.000 1.080 146 Y CB 1.584 39.867 38.460 -0.297 0.000 1.284 146 Y HN -0.020 nan 8.280 nan 0.000 0.485 147 F N 3.121 123.273 119.950 0.337 0.000 2.650 147 F HA 0.649 5.175 4.527 -0.000 0.000 0.310 147 F C -3.022 173.093 175.800 0.525 0.000 1.112 147 F CA -1.959 56.283 58.000 0.405 0.000 0.986 147 F CB 2.512 41.630 39.000 0.196 0.000 1.285 147 F HN 0.476 nan 8.300 nan 0.000 0.440 148 P HA 0.233 nan 4.420 nan 0.000 0.301 148 P C -1.047 176.358 177.300 0.175 0.000 1.309 148 P CA -0.323 62.638 63.100 -0.232 0.000 0.782 148 P CB 1.238 32.691 31.700 -0.412 0.000 1.282 149 E N 0.541 120.652 120.200 -0.149 0.000 2.404 149 E HA 0.162 4.512 4.350 -0.000 0.000 0.261 149 E C -1.765 174.788 176.600 -0.079 0.000 1.074 149 E CA -0.758 55.565 56.400 -0.129 0.000 0.917 149 E CB -0.074 29.392 29.700 -0.389 0.000 0.965 149 E HN 0.427 nan 8.360 nan 0.000 0.433 150 P HA 0.323 nan 4.420 nan 0.000 0.294 150 P C -0.943 176.292 177.300 -0.109 0.000 1.325 150 P CA -0.634 62.421 63.100 -0.076 0.000 0.978 150 P CB 1.672 33.322 31.700 -0.083 0.000 1.288 151 V N 1.500 121.293 119.914 -0.203 0.000 2.581 151 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 151 V C 0.382 176.385 176.094 -0.151 0.000 1.041 151 V CA -0.225 61.903 62.300 -0.287 0.000 0.907 151 V CB 1.845 33.296 31.823 -0.619 0.000 0.994 151 V HN 0.791 nan 8.190 nan 0.000 0.442 152 T N 1.950 116.433 114.554 -0.117 0.000 2.779 152 T HA 0.747 5.097 4.350 -0.000 0.000 0.280 152 T C -0.688 173.961 174.700 -0.086 0.000 0.987 152 T CA -0.645 61.409 62.100 -0.078 0.000 0.966 152 T CB 1.412 70.244 68.868 -0.059 0.000 0.933 152 T HN 0.268 nan 8.240 nan 0.000 0.442 153 V N 2.992 122.867 119.914 -0.065 0.000 2.532 153 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 153 V C -0.027 176.022 176.094 -0.074 0.000 1.041 153 V CA -0.631 61.605 62.300 -0.107 0.000 0.926 153 V CB 1.846 33.625 31.823 -0.073 0.000 0.992 153 V HN 1.143 nan 8.190 nan 0.000 0.457 154 S N 2.250 117.864 115.700 -0.144 0.000 2.575 154 S HA 0.559 5.029 4.470 -0.000 0.000 0.278 154 S C -1.446 173.122 174.600 -0.054 0.000 1.139 154 S CA -0.719 57.467 58.200 -0.025 0.000 0.954 154 S CB 1.181 64.371 63.200 -0.016 0.000 1.054 154 S HN 0.606 nan 8.310 nan 0.000 0.483 155 W N 1.605 122.920 121.300 0.026 0.000 2.448 155 W HA 0.450 5.110 4.660 -0.000 0.000 0.339 155 W C 0.781 177.336 176.519 0.060 0.000 1.124 155 W CA -0.180 57.196 57.345 0.051 0.000 1.262 155 W CB 0.172 29.664 29.460 0.053 0.000 1.251 155 W HN 0.845 nan 8.180 nan 0.000 0.597 156 N N 1.657 120.561 118.700 0.340 0.000 2.702 156 N HA -0.270 4.470 4.740 -0.000 0.000 0.255 156 N C -0.114 175.466 175.510 0.117 0.000 0.983 156 N CA 1.067 54.242 53.050 0.208 0.000 0.768 156 N CB -0.764 37.855 38.487 0.220 0.000 0.918 156 N HN 0.503 nan 8.380 nan 0.000 0.540 157 S N -2.344 113.400 115.700 0.075 0.000 3.614 157 S HA -0.173 4.297 4.470 -0.000 0.000 0.360 157 S C 1.446 176.074 174.600 0.046 0.000 1.023 157 S CA 1.387 59.609 58.200 0.037 0.000 1.114 157 S CB -1.687 61.529 63.200 0.026 0.000 0.907 157 S HN 1.224 nan 8.310 nan 0.000 0.470 158 G N -0.068 108.773 108.800 0.068 0.000 2.258 158 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.233 158 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.233 158 G C 0.736 175.680 174.900 0.072 0.000 1.006 158 G CA 0.616 45.753 45.100 0.062 0.000 0.620 158 G HN 1.865 nan 8.290 nan 0.000 0.511 159 A N -0.225 122.643 122.820 0.080 0.000 2.252 159 A HA 0.609 4.929 4.320 -0.000 0.000 0.207 159 A C 0.795 178.433 177.584 0.090 0.000 1.194 159 A CA 1.032 53.113 52.037 0.073 0.000 0.809 159 A CB 0.021 19.060 19.000 0.065 0.000 0.814 159 A HN 0.993 nan 8.150 nan 0.000 0.482 160 L N 0.899 122.193 121.223 0.119 0.000 2.427 160 L HA 0.331 4.671 4.340 -0.000 0.000 0.264 160 L C 0.679 177.593 176.870 0.073 0.000 0.989 160 L CA 0.477 55.384 54.840 0.111 0.000 0.865 160 L CB 0.976 43.146 42.059 0.186 0.000 1.209 160 L HN 0.373 nan 8.230 nan 0.000 0.430 161 T N -1.767 112.801 114.554 0.023 0.000 3.056 161 T HA 0.030 4.380 4.350 -0.000 0.000 0.241 161 T C 0.920 175.582 174.700 -0.063 0.000 1.006 161 T CA 0.198 62.292 62.100 -0.010 0.000 1.115 161 T CB -0.072 68.792 68.868 -0.006 0.000 0.939 161 T HN 0.536 nan 8.240 nan 0.000 0.462 162 S N 2.102 117.770 115.700 -0.055 0.000 2.898 162 S HA 0.470 4.940 4.470 -0.000 0.000 0.324 162 S C 1.435 175.969 174.600 -0.109 0.000 1.171 162 S CA -0.097 58.060 58.200 -0.071 0.000 1.288 162 S CB -0.771 62.406 63.200 -0.039 0.000 1.490 162 S HN 1.062 nan 8.310 nan 0.000 0.570 163 G N 0.677 109.386 108.800 -0.151 0.000 2.205 163 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.180 163 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.180 163 G C 0.074 174.848 174.900 -0.209 0.000 1.004 163 G CA -0.339 44.663 45.100 -0.162 0.000 0.670 163 G HN 1.483 nan 8.290 nan 0.000 0.496 164 V N -1.393 118.370 119.914 -0.252 0.000 2.834 164 V HA 0.850 4.970 4.120 -0.000 0.000 0.301 164 V C -0.006 175.952 176.094 -0.227 0.000 1.066 164 V CA -0.684 61.485 62.300 -0.218 0.000 1.052 164 V CB 1.271 33.025 31.823 -0.114 0.000 1.021 164 V HN 0.362 nan 8.190 nan 0.000 0.480 165 H N 0.575 119.591 119.070 -0.091 0.000 3.017 165 H HA 0.625 5.180 4.556 -0.000 0.000 0.340 165 H C -0.664 174.588 175.328 -0.127 0.000 1.014 165 H CA -0.231 55.706 56.048 -0.185 0.000 1.341 165 H CB 1.993 31.581 29.762 -0.289 0.000 1.739 165 H HN 0.878 nan 8.280 nan 0.000 0.506 166 T N 4.067 118.599 114.554 -0.036 0.000 2.809 166 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 166 T C -0.297 174.372 174.700 -0.052 0.000 0.992 166 T CA -0.664 61.483 62.100 0.078 0.000 0.957 166 T CB 0.307 69.243 68.868 0.113 0.000 0.942 166 T HN 0.189 nan 8.240 nan 0.000 0.439 167 F N 4.043 124.064 119.950 0.119 0.000 2.406 167 F HA 0.368 4.895 4.527 -0.000 0.000 0.327 167 F C -1.284 174.567 175.800 0.085 0.000 1.153 167 F CA -2.027 56.030 58.000 0.095 0.000 1.218 167 F CB 0.033 39.085 39.000 0.087 0.000 1.215 167 F HN 0.326 nan 8.300 nan 0.000 0.570 168 P HA 0.122 nan 4.420 nan 0.000 0.268 168 P C -0.896 176.517 177.300 0.189 0.000 1.205 168 P CA -0.285 62.912 63.100 0.162 0.000 0.771 168 P CB 0.452 32.230 31.700 0.131 0.000 0.858 169 A N 3.055 125.965 122.820 0.151 0.000 2.498 169 A HA 0.278 4.598 4.320 -0.000 0.000 0.239 169 A C 0.054 177.755 177.584 0.195 0.000 1.068 169 A CA -0.237 51.906 52.037 0.176 0.000 0.766 169 A CB 0.130 19.192 19.000 0.104 0.000 1.003 169 A HN 0.478 nan 8.150 nan 0.000 0.497 170 V N 3.742 123.784 119.914 0.214 0.000 2.628 170 V HA 0.590 4.709 4.120 -0.000 0.000 0.306 170 V C -0.678 175.534 176.094 0.196 0.000 1.045 170 V CA -0.862 61.548 62.300 0.182 0.000 0.905 170 V CB 1.579 33.464 31.823 0.103 0.000 0.997 170 V HN 0.906 nan 8.190 nan 0.000 0.436 171 L N 6.640 127.927 121.223 0.108 0.000 2.255 171 L HA 0.479 4.818 4.340 -0.000 0.000 0.289 171 L C 0.352 177.164 176.870 -0.096 0.000 1.046 171 L CA 0.548 55.312 54.840 -0.128 0.000 0.816 171 L CB 0.975 42.955 42.059 -0.131 0.000 1.197 171 L HN 0.791 nan 8.230 nan 0.000 0.427 172 Q N 2.141 121.865 119.800 -0.128 0.000 2.316 172 Q HA 0.223 4.563 4.340 -0.000 0.000 0.215 172 Q C 1.334 177.285 176.000 -0.081 0.000 1.020 172 Q CA 0.085 55.842 55.803 -0.077 0.000 0.970 172 Q CB 0.823 29.520 28.738 -0.067 0.000 1.187 172 Q HN 0.812 nan 8.270 nan 0.000 0.546 173 S N 0.480 116.148 115.700 -0.053 0.000 2.372 173 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 173 S C 1.953 176.517 174.600 -0.061 0.000 1.044 173 S CA 1.892 60.064 58.200 -0.047 0.000 1.050 173 S CB -0.554 62.627 63.200 -0.032 0.000 0.901 173 S HN 0.758 nan 8.310 nan 0.000 0.447 174 S N 1.009 116.668 115.700 -0.068 0.000 2.442 174 S HA 0.208 4.678 4.470 -0.000 0.000 0.236 174 S C 1.705 176.236 174.600 -0.114 0.000 1.007 174 S CA 0.857 59.009 58.200 -0.080 0.000 0.965 174 S CB -0.777 62.380 63.200 -0.071 0.000 0.773 174 S HN 1.202 nan 8.310 nan 0.000 0.504 175 G N 0.273 108.990 108.800 -0.137 0.000 2.144 175 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 175 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 175 G C -0.189 174.585 174.900 -0.210 0.000 0.988 175 G CA 0.144 45.141 45.100 -0.172 0.000 0.659 175 G HN 0.541 nan 8.290 nan 0.000 0.522 176 L N -0.901 120.199 121.223 -0.206 0.000 2.313 176 L HA 0.797 5.137 4.340 -0.000 0.000 0.268 176 L C 0.434 177.094 176.870 -0.349 0.000 1.010 176 L CA -1.776 52.961 54.840 -0.172 0.000 0.814 176 L CB 0.917 42.925 42.059 -0.085 0.000 1.304 176 L HN 0.019 nan 8.230 nan 0.000 0.441 177 Y N -0.286 119.806 120.300 -0.347 0.000 2.392 177 Y HA 0.566 5.116 4.550 -0.000 0.000 0.323 177 Y C 0.605 176.249 175.900 -0.427 0.000 1.291 177 Y CA -0.141 57.651 58.100 -0.512 0.000 1.345 177 Y CB 1.735 39.601 38.460 -0.990 0.000 1.320 177 Y HN 0.578 nan 8.280 nan 0.000 0.518 178 S N 1.758 117.454 115.700 -0.007 0.000 2.618 178 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 178 S C -1.796 172.916 174.600 0.187 0.000 1.138 178 S CA -0.686 57.570 58.200 0.094 0.000 0.844 178 S CB 1.476 64.716 63.200 0.066 0.000 1.127 178 S HN 0.827 nan 8.310 nan 0.000 0.474 179 L N 1.535 122.884 121.223 0.210 0.000 2.700 179 L HA 0.611 4.950 4.340 -0.000 0.000 0.255 179 L C -1.847 175.143 176.870 0.199 0.000 0.933 179 L CA -0.261 54.715 54.840 0.227 0.000 0.920 179 L CB 1.582 43.816 42.059 0.291 0.000 1.472 179 L HN 0.815 nan 8.230 nan 0.000 0.426 180 S N 1.942 117.776 115.700 0.223 0.000 2.536 180 S HA 0.726 5.196 4.470 -0.000 0.000 0.298 180 S C -0.809 174.021 174.600 0.383 0.000 1.083 180 S CA -0.646 57.690 58.200 0.227 0.000 0.995 180 S CB 1.812 65.060 63.200 0.079 0.000 1.058 180 S HN 0.616 nan 8.310 nan 0.000 0.488 181 S N 1.740 117.672 115.700 0.387 0.000 2.707 181 S HA 0.657 5.127 4.470 -0.000 0.000 0.303 181 S C -0.687 174.256 174.600 0.571 0.000 1.132 181 S CA -0.638 57.849 58.200 0.480 0.000 1.046 181 S CB 0.071 63.534 63.200 0.439 0.000 1.004 181 S HN 0.745 nan 8.310 nan 0.000 0.483 182 V N 2.668 122.837 119.914 0.424 0.000 2.919 182 V HA 0.948 5.068 4.120 -0.000 0.000 0.316 182 V C -0.178 175.871 176.094 -0.076 0.000 1.077 182 V CA -0.876 61.544 62.300 0.200 0.000 0.977 182 V CB 1.467 33.399 31.823 0.182 0.000 1.039 182 V HN 0.679 nan 8.190 nan 0.000 0.441 183 V N 2.260 121.945 119.914 -0.381 0.000 2.789 183 V HA 0.860 4.980 4.120 -0.000 0.000 0.311 183 V C -0.127 175.761 176.094 -0.344 0.000 1.073 183 V CA 0.365 62.348 62.300 -0.528 0.000 0.921 183 V CB 2.498 33.648 31.823 -1.122 0.000 1.009 183 V HN 1.333 nan 8.190 nan 0.000 0.426 184 T N 3.941 118.361 114.554 -0.224 0.000 2.792 184 T HA 0.772 5.122 4.350 -0.000 0.000 0.280 184 T C -0.501 174.102 174.700 -0.162 0.000 0.990 184 T CA -0.456 61.549 62.100 -0.157 0.000 0.960 184 T CB 1.161 69.993 68.868 -0.060 0.000 0.939 184 T HN 1.267 nan 8.240 nan 0.000 0.439 185 V N -0.027 119.792 119.914 -0.158 0.000 3.019 185 V HA 0.850 4.970 4.120 -0.000 0.000 0.317 185 V C -2.726 173.342 176.094 -0.044 0.000 1.094 185 V CA -3.228 59.013 62.300 -0.098 0.000 1.000 185 V CB 1.642 33.413 31.823 -0.086 0.000 1.060 185 V HN 0.746 nan 8.190 nan 0.000 0.443 186 P HA 0.191 nan 4.420 nan 0.000 0.272 186 P C 0.560 177.869 177.300 0.015 0.000 1.223 186 P CA 0.056 63.156 63.100 0.001 0.000 0.784 186 P CB 1.144 32.848 31.700 0.007 0.000 0.923 187 S N 1.275 116.983 115.700 0.013 0.000 2.399 187 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 187 S C 2.040 176.658 174.600 0.030 0.000 1.022 187 S CA 1.646 59.859 58.200 0.022 0.000 0.983 187 S CB -0.974 62.235 63.200 0.015 0.000 0.803 187 S HN 0.562 nan 8.310 nan 0.000 0.480 188 S N 2.591 118.306 115.700 0.025 0.000 2.389 188 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 188 S C 1.915 176.535 174.600 0.033 0.000 1.052 188 S CA 1.643 59.858 58.200 0.025 0.000 1.053 188 S CB -0.708 62.504 63.200 0.020 0.000 0.886 188 S HN 0.719 nan 8.310 nan 0.000 0.456 189 S N 1.365 117.093 115.700 0.047 0.000 2.660 189 S HA 0.169 4.639 4.470 -0.000 0.000 0.228 189 S C 0.431 175.081 174.600 0.085 0.000 0.966 189 S CA 0.093 58.333 58.200 0.066 0.000 0.940 189 S CB -0.361 62.897 63.200 0.096 0.000 0.773 189 S HN 0.218 nan 8.310 nan 0.000 0.535 190 L N 2.838 124.107 121.223 0.077 0.000 2.448 190 L HA 0.354 4.694 4.340 -0.000 0.000 0.278 190 L C 1.348 178.243 176.870 0.041 0.000 1.201 190 L CA 0.899 55.790 54.840 0.084 0.000 1.036 190 L CB -0.766 41.337 42.059 0.075 0.000 1.325 190 L HN 0.557 nan 8.230 nan 0.000 0.441 191 G N 1.508 110.315 108.800 0.013 0.000 3.211 191 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.202 191 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.202 191 G C 0.973 175.848 174.900 -0.040 0.000 1.035 191 G CA 0.163 45.254 45.100 -0.016 0.000 0.846 191 G HN 0.350 nan 8.290 nan 0.000 0.464 192 T N 0.989 115.526 114.554 -0.028 0.000 2.849 192 T HA 0.147 4.497 4.350 -0.000 0.000 0.270 192 T C 0.897 175.551 174.700 -0.077 0.000 1.066 192 T CA 1.638 63.720 62.100 -0.031 0.000 1.130 192 T CB 0.015 68.886 68.868 0.005 0.000 0.864 192 T HN 0.432 nan 8.240 nan 0.000 0.481 193 K N 0.077 120.370 120.400 -0.177 0.000 2.512 193 K HA 0.439 4.759 4.320 -0.000 0.000 0.263 193 K C -1.281 175.005 176.600 -0.524 0.000 0.966 193 K CA -0.613 55.483 56.287 -0.318 0.000 0.851 193 K CB 2.283 34.581 32.500 -0.336 0.000 1.395 193 K HN -0.149 nan 8.250 nan 0.000 0.440 194 T N 1.544 115.834 114.554 -0.440 0.000 2.767 194 T HA 0.361 4.711 4.350 -0.000 0.000 0.284 194 T C -1.073 173.392 174.700 -0.392 0.000 0.973 194 T CA -0.443 61.458 62.100 -0.331 0.000 0.996 194 T CB 0.150 68.942 68.868 -0.126 0.000 0.927 194 T HN 0.211 nan 8.240 nan 0.000 0.456 195 Y N 2.050 122.429 120.300 0.132 0.000 2.341 195 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 195 Y C 0.968 177.024 175.900 0.260 0.000 0.997 195 Y CA -0.903 57.338 58.100 0.235 0.000 1.149 195 Y CB 0.916 39.527 38.460 0.253 0.000 1.171 195 Y HN 0.535 nan 8.280 nan 0.000 0.494 196 T N 3.161 117.952 114.554 0.394 0.000 2.792 196 T HA 0.455 4.804 4.350 -0.000 0.000 0.280 196 T C -0.596 174.100 174.700 -0.007 0.000 0.990 196 T CA -0.736 61.461 62.100 0.161 0.000 0.960 196 T CB 0.218 69.137 68.868 0.085 0.000 0.939 196 T HN 0.748 nan 8.240 nan 0.000 0.439 197 c N 2.730 121.126 118.600 -0.342 0.000 2.329 197 c HA 0.771 5.341 4.570 -0.000 0.000 0.329 197 c C -0.285 173.556 174.090 -0.414 0.000 1.275 197 c CA -1.248 54.593 56.329 -0.813 0.000 1.726 197 c CB -0.718 40.991 42.510 -1.335 0.000 2.291 197 c HN 0.842 nan 8.230 nan 0.000 0.514 198 N N 2.018 120.520 118.700 -0.330 0.000 2.444 198 N HA 0.557 5.297 4.740 -0.000 0.000 0.262 198 N C -0.792 174.601 175.510 -0.195 0.000 0.974 198 N CA -0.424 52.511 53.050 -0.192 0.000 0.933 198 N CB 1.705 40.121 38.487 -0.118 0.000 1.137 198 N HN 0.655 nan 8.380 nan 0.000 0.498 199 V N 1.397 121.209 119.914 -0.171 0.000 2.439 199 V HA 0.368 4.488 4.120 -0.000 0.000 0.282 199 V C -0.304 175.719 176.094 -0.119 0.000 1.039 199 V CA -0.432 61.772 62.300 -0.161 0.000 0.913 199 V CB 1.512 33.235 31.823 -0.167 0.000 0.983 199 V HN 0.621 nan 8.190 nan 0.000 0.460 200 D N 2.089 122.423 120.400 -0.110 0.000 2.649 200 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 200 D C -0.962 175.307 176.300 -0.053 0.000 1.112 200 D CA -0.316 53.640 54.000 -0.073 0.000 0.850 200 D CB 1.373 42.133 40.800 -0.066 0.000 1.399 200 D HN 0.705 nan 8.370 nan 0.000 0.503 201 H N 4.067 123.046 119.070 -0.151 0.000 2.791 201 H HA 0.197 4.753 4.556 -0.000 0.000 0.272 201 H C 0.479 175.753 175.328 -0.091 0.000 1.188 201 H CA -0.338 55.611 56.048 -0.165 0.000 1.436 201 H CB 0.897 30.556 29.762 -0.171 0.000 1.467 201 H HN 0.342 nan 8.280 nan 0.000 0.500 202 K N 2.782 123.066 120.400 -0.192 0.000 2.148 202 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 202 K C -0.839 175.636 176.600 -0.208 0.000 1.050 202 K CA 0.823 57.015 56.287 -0.157 0.000 0.942 202 K CB -0.376 32.055 32.500 -0.116 0.000 0.724 202 K HN 0.529 nan 8.250 nan 0.000 0.446 203 P HA -0.123 nan 4.420 nan 0.000 0.226 203 P C 0.255 177.476 177.300 -0.131 0.000 1.146 203 P CA 1.399 64.351 63.100 -0.247 0.000 0.773 203 P CB 0.150 31.669 31.700 -0.302 0.000 0.772 204 S N -2.452 113.192 115.700 -0.094 0.000 3.031 204 S HA 0.159 4.629 4.470 -0.000 0.000 0.253 204 S C 0.415 175.047 174.600 0.053 0.000 0.996 204 S CA -0.422 57.814 58.200 0.060 0.000 1.098 204 S CB -1.314 62.014 63.200 0.214 0.000 1.042 204 S HN -0.011 nan 8.310 nan 0.000 0.593 205 N N 1.737 120.440 118.700 0.005 0.000 2.702 205 N HA -0.167 4.573 4.740 -0.000 0.000 0.261 205 N C -0.985 174.538 175.510 0.021 0.000 0.965 205 N CA 1.329 54.382 53.050 0.004 0.000 0.795 205 N CB -1.302 37.185 38.487 0.001 0.000 0.909 205 N HN 0.593 nan 8.380 nan 0.000 0.546 206 T N 1.618 116.197 114.554 0.042 0.000 2.758 206 T HA 0.385 4.734 4.350 -0.000 0.000 0.285 206 T C -0.040 174.660 174.700 0.001 0.000 0.981 206 T CA -0.581 61.536 62.100 0.028 0.000 0.965 206 T CB 1.486 70.384 68.868 0.050 0.000 0.927 206 T HN 0.127 nan 8.240 nan 0.000 0.448 207 K N 2.660 123.049 120.400 -0.018 0.000 2.545 207 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 207 K C -1.238 175.336 176.600 -0.043 0.000 0.948 207 K CA -0.676 55.590 56.287 -0.034 0.000 0.827 207 K CB 2.149 34.632 32.500 -0.029 0.000 1.128 207 K HN 0.339 nan 8.250 nan 0.000 0.429 208 V N 1.670 121.545 119.914 -0.064 0.000 2.864 208 V HA 0.386 4.506 4.120 -0.000 0.000 0.314 208 V C -0.906 175.141 176.094 -0.078 0.000 1.073 208 V CA -0.926 61.334 62.300 -0.067 0.000 0.956 208 V CB 2.186 33.958 31.823 -0.084 0.000 1.023 208 V HN 0.657 nan 8.190 nan 0.000 0.435 209 D N 2.394 122.756 120.400 -0.064 0.000 2.408 209 D HA 0.345 4.985 4.640 -0.000 0.000 0.261 209 D C -0.227 176.040 176.300 -0.055 0.000 1.190 209 D CA -0.466 53.492 54.000 -0.070 0.000 0.910 209 D CB 1.240 42.014 40.800 -0.044 0.000 1.097 209 D HN 0.212 nan 8.370 nan 0.000 0.522 210 K N 1.253 121.608 120.400 -0.076 0.000 2.126 210 K HA 0.469 4.789 4.320 -0.000 0.000 0.257 210 K C 0.220 176.826 176.600 0.009 0.000 1.007 210 K CA -0.320 55.948 56.287 -0.031 0.000 0.928 210 K CB 1.266 33.745 32.500 -0.036 0.000 1.013 210 K HN 0.314 nan 8.250 nan 0.000 0.473 211 R N 0.430 120.965 120.500 0.058 0.000 2.744 211 R HA 0.504 4.844 4.340 -0.000 0.000 0.279 211 R C -0.692 175.694 176.300 0.143 0.000 0.977 211 R CA -0.825 55.340 56.100 0.108 0.000 0.906 211 R CB 1.803 32.150 30.300 0.077 0.000 1.197 211 R HN 0.252 nan 8.270 nan 0.000 0.463 212 V N 0.000 120.045 119.914 0.219 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 212 V CA 0.000 62.441 62.300 0.235 0.000 1.235 212 V CB 0.000 32.029 31.823 0.344 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556