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 3mlu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.720 29.700 0.034 0.000 0.812 2 V N 1.853 121.810 119.914 0.071 0.000 2.405 2 V HA 0.279 4.436 4.120 0.062 0.000 0.264 2 V C -0.283 175.869 176.094 0.097 0.000 1.048 2 V CA 0.705 63.073 62.300 0.112 0.000 0.966 2 V CB -0.168 31.701 31.823 0.077 0.000 1.015 2 V HN 0.644 nan 8.190 nan 0.000 0.477 3 Q N 5.019 124.896 119.800 0.129 0.000 2.479 3 Q HA 0.666 5.043 4.340 0.062 0.000 0.276 3 Q C -2.127 173.944 176.000 0.118 0.000 0.989 3 Q CA -1.006 54.860 55.803 0.105 0.000 0.864 3 Q CB 1.934 30.716 28.738 0.074 0.000 1.444 3 Q HN 0.501 nan 8.270 nan 0.000 0.388 4 L N 1.861 123.144 121.223 0.101 0.000 2.307 4 L HA 0.760 5.137 4.340 0.062 0.000 0.284 4 L C -0.817 176.088 176.870 0.058 0.000 1.023 4 L CA -1.167 53.717 54.840 0.074 0.000 0.810 4 L CB 1.931 44.017 42.059 0.045 0.000 1.231 4 L HN 0.495 nan 8.230 nan 0.000 0.423 5 V N 2.539 122.474 119.914 0.034 0.000 2.540 5 V HA 0.435 4.593 4.120 0.062 0.000 0.302 5 V C -0.312 175.798 176.094 0.027 0.000 1.035 5 V CA -0.712 61.608 62.300 0.034 0.000 0.873 5 V CB 2.029 33.866 31.823 0.023 0.000 0.992 5 V HN 0.724 nan 8.190 nan 0.000 0.428 6 E N 1.572 121.797 120.200 0.042 0.000 2.244 6 E HA 0.529 4.916 4.350 0.062 0.000 0.266 6 E C -0.414 176.220 176.600 0.058 0.000 0.914 6 E CA -0.611 55.823 56.400 0.057 0.000 0.794 6 E CB 2.287 32.027 29.700 0.067 0.000 1.210 6 E HN 0.797 nan 8.360 nan 0.000 0.414 7 S N 0.253 115.998 115.700 0.076 0.000 2.580 7 S HA 0.267 4.774 4.470 0.062 0.000 0.266 7 S C 0.649 175.281 174.600 0.053 0.000 1.354 7 S CA -0.542 57.698 58.200 0.066 0.000 1.008 7 S CB 0.780 64.030 63.200 0.083 0.000 0.898 7 S HN 0.599 nan 8.310 nan 0.000 0.555 8 G N -0.411 108.413 108.800 0.041 0.000 2.616 8 G HA2 0.517 4.514 3.960 0.062 0.000 0.268 8 G HA3 0.517 4.514 3.960 0.062 0.000 0.268 8 G C 0.321 175.240 174.900 0.032 0.000 1.213 8 G CA -0.585 44.533 45.100 0.031 0.000 0.926 8 G HN 1.026 nan 8.290 nan 0.000 0.523 9 G N -0.351 108.464 108.800 0.025 0.000 2.380 9 G HA2 0.483 4.480 3.960 0.062 0.000 0.262 9 G HA3 0.483 4.480 3.960 0.062 0.000 0.262 9 G C -0.211 174.707 174.900 0.031 0.000 1.243 9 G CA -0.292 44.826 45.100 0.030 0.000 0.865 9 G HN 0.489 nan 8.290 nan 0.000 0.513 10 E N 1.095 121.321 120.200 0.042 0.000 2.212 10 E HA 0.345 4.732 4.350 0.062 0.000 0.268 10 E C -1.002 175.633 176.600 0.059 0.000 0.902 10 E CA -0.821 55.604 56.400 0.042 0.000 0.779 10 E CB 2.725 32.448 29.700 0.038 0.000 1.172 10 E HN 0.176 nan 8.360 nan 0.000 0.409 11 V N 3.855 123.807 119.914 0.063 0.000 2.294 11 V HA 0.208 4.365 4.120 0.062 0.000 0.272 11 V C 0.054 176.211 176.094 0.105 0.000 1.027 11 V CA -0.633 61.728 62.300 0.101 0.000 0.823 11 V CB 0.504 32.390 31.823 0.106 0.000 1.030 11 V HN 0.419 nan 8.190 nan 0.000 0.457 12 K N 3.269 123.729 120.400 0.100 0.000 2.185 12 K HA 0.595 4.952 4.320 0.062 0.000 0.240 12 K C -0.362 176.284 176.600 0.077 0.000 0.983 12 K CA -0.717 55.614 56.287 0.073 0.000 0.873 12 K CB 1.961 34.489 32.500 0.047 0.000 1.118 12 K HN 0.555 nan 8.250 nan 0.000 0.441 13 Q N 1.135 120.966 119.800 0.052 0.000 2.214 13 Q HA 0.344 4.721 4.340 0.062 0.000 0.251 13 Q C -2.266 173.747 176.000 0.023 0.000 0.936 13 Q CA -2.038 53.787 55.803 0.037 0.000 0.894 13 Q CB 0.878 29.633 28.738 0.027 0.000 1.252 13 Q HN 0.182 nan 8.270 nan 0.000 0.448 14 P HA -0.078 nan 4.420 nan 0.000 0.262 14 P C 0.571 177.873 177.300 0.003 0.000 1.182 14 P CA 1.162 64.266 63.100 0.007 0.000 0.761 14 P CB 0.257 31.955 31.700 -0.003 0.000 0.795 15 G N 1.498 110.299 108.800 0.001 0.000 2.199 15 G HA2 -0.252 3.745 3.960 0.062 0.000 0.254 15 G HA3 -0.252 3.745 3.960 0.062 0.000 0.254 15 G C 0.186 175.083 174.900 -0.004 0.000 0.982 15 G CA -0.300 44.797 45.100 -0.003 0.000 0.632 15 G HN 0.570 nan 8.290 nan 0.000 0.529 16 Q N 1.072 120.872 119.800 -0.000 0.000 2.354 16 Q HA 0.524 4.901 4.340 0.062 0.000 0.244 16 Q C 1.090 177.084 176.000 -0.011 0.000 0.969 16 Q CA 0.330 56.132 55.803 -0.002 0.000 0.885 16 Q CB 1.014 29.755 28.738 0.006 0.000 1.241 16 Q HN 0.650 nan 8.270 nan 0.000 0.461 17 S N 1.167 116.857 115.700 -0.017 0.000 2.661 17 S HA 0.671 5.179 4.470 0.062 0.000 0.265 17 S C -0.603 173.977 174.600 -0.034 0.000 1.225 17 S CA -0.749 57.434 58.200 -0.028 0.000 0.986 17 S CB 0.916 64.096 63.200 -0.032 0.000 1.008 17 S HN 0.475 nan 8.310 nan 0.000 0.565 18 L N -0.483 120.708 121.223 -0.052 0.000 2.643 18 L HA 0.652 5.029 4.340 0.062 0.000 0.256 18 L C -1.535 175.284 176.870 -0.085 0.000 0.931 18 L CA -0.294 54.509 54.840 -0.062 0.000 0.895 18 L CB 1.896 43.911 42.059 -0.073 0.000 1.430 18 L HN 1.013 nan 8.230 nan 0.000 0.419 19 K N 5.327 125.686 120.400 -0.067 0.000 2.581 19 K HA 0.679 5.036 4.320 0.062 0.000 0.249 19 K C -1.590 175.012 176.600 0.004 0.000 0.966 19 K CA -0.643 55.608 56.287 -0.060 0.000 0.811 19 K CB 1.386 33.846 32.500 -0.068 0.000 1.223 19 K HN 0.721 nan 8.250 nan 0.000 0.438 20 I N 0.546 121.113 120.570 -0.005 0.000 2.797 20 I HA 0.633 4.840 4.170 0.062 0.000 0.307 20 I C -0.716 175.541 176.117 0.234 0.000 1.033 20 I CA -0.586 60.764 61.300 0.083 0.000 1.071 20 I CB 2.206 40.222 38.000 0.027 0.000 1.255 20 I HN 0.644 nan 8.210 nan 0.000 0.445 21 S N 4.275 120.116 115.700 0.235 0.000 2.500 21 S HA 0.576 5.083 4.470 0.062 0.000 0.301 21 S C -0.779 173.896 174.600 0.124 0.000 1.092 21 S CA -0.686 57.593 58.200 0.132 0.000 1.030 21 S CB 1.325 64.592 63.200 0.112 0.000 1.031 21 S HN 0.897 nan 8.310 nan 0.000 0.483 22 c N 4.565 123.185 118.600 0.034 0.000 2.534 22 c HA 0.555 5.162 4.570 0.062 0.000 0.309 22 c C -0.140 173.910 174.090 -0.067 0.000 1.072 22 c CA -0.607 55.719 56.329 -0.006 0.000 1.441 22 c CB -0.626 41.827 42.510 -0.095 0.000 1.906 22 c HN 1.070 nan 8.230 nan 0.000 0.429 23 K N 3.560 123.916 120.400 -0.072 0.000 2.249 23 K HA 0.484 4.842 4.320 0.062 0.000 0.280 23 K C -0.043 176.522 176.600 -0.059 0.000 1.033 23 K CA 0.213 56.433 56.287 -0.111 0.000 0.946 23 K CB 0.916 33.354 32.500 -0.103 0.000 1.005 23 K HN 0.744 nan 8.250 nan 0.000 0.469 24 S N 2.091 117.727 115.700 -0.107 0.000 2.536 24 S HA 0.627 5.135 4.470 0.062 0.000 0.298 24 S C -1.466 173.061 174.600 -0.122 0.000 1.083 24 S CA -0.450 57.748 58.200 -0.004 0.000 0.995 24 S CB 1.231 64.562 63.200 0.218 0.000 1.058 24 S HN 0.730 nan 8.310 nan 0.000 0.488 25 S N 1.662 117.334 115.700 -0.046 0.000 2.556 25 S HA 0.689 5.196 4.470 0.062 0.000 0.280 25 S C 0.318 174.953 174.600 0.058 0.000 1.141 25 S CA -0.101 58.052 58.200 -0.078 0.000 0.883 25 S CB 0.712 63.885 63.200 -0.047 0.000 1.103 25 S HN 2.278 nan 8.310 nan 0.000 0.453 26 G N 0.715 109.531 108.800 0.028 0.000 2.231 26 G HA2 -0.038 3.959 3.960 0.062 0.000 0.206 26 G HA3 -0.038 3.959 3.960 0.062 0.000 0.206 26 G C -0.297 174.737 174.900 0.224 0.000 0.996 26 G CA 0.543 45.725 45.100 0.137 0.000 0.645 26 G HN 2.044 nan 8.290 nan 0.000 0.498 27 Y N -1.093 119.230 120.300 0.038 0.000 2.829 27 Y HA 0.701 5.288 4.550 0.061 0.000 0.322 27 Y C -0.380 175.560 175.900 0.067 0.000 1.357 27 Y CA -1.485 56.643 58.100 0.046 0.000 1.081 27 Y CB 0.285 38.773 38.460 0.046 0.000 1.339 27 Y HN -0.052 nan 8.280 nan 0.000 0.469 28 N N 1.802 120.582 118.700 0.132 0.000 2.399 28 N HA 0.049 4.827 4.740 0.062 0.000 0.259 28 N C -0.035 175.486 175.510 0.019 0.000 1.160 28 N CA -0.060 53.011 53.050 0.036 0.000 0.946 28 N CB 0.786 39.317 38.487 0.073 0.000 1.156 28 N HN 0.735 nan 8.380 nan 0.000 0.489 29 F N 3.361 123.122 119.950 -0.315 0.000 2.250 29 F HA -0.122 4.441 4.527 0.060 0.000 0.301 29 F C 1.342 177.105 175.800 -0.062 0.000 1.077 29 F CA 1.321 59.152 58.000 -0.282 0.000 1.348 29 F CB 0.176 39.010 39.000 -0.278 0.000 1.040 29 F HN 0.404 nan 8.300 nan 0.000 0.509 30 L N -0.987 120.163 121.223 -0.122 0.000 2.513 30 L HA 0.094 4.471 4.340 0.062 0.000 0.222 30 L C 1.379 178.125 176.870 -0.207 0.000 1.096 30 L CA 0.243 54.949 54.840 -0.225 0.000 0.857 30 L CB -0.473 41.539 42.059 -0.078 0.000 1.026 30 L HN -0.099 nan 8.230 nan 0.000 0.469 31 D N -0.488 119.852 120.400 -0.099 0.000 2.327 31 D HA 0.052 4.729 4.640 0.062 0.000 0.205 31 D C 0.548 176.792 176.300 -0.093 0.000 0.989 31 D CA 0.525 54.473 54.000 -0.087 0.000 0.873 31 D CB 0.454 41.245 40.800 -0.016 0.000 0.955 31 D HN 0.069 nan 8.370 nan 0.000 0.515 32 S N 0.637 116.319 115.700 -0.031 0.000 2.437 32 S HA 0.246 4.753 4.470 0.062 0.000 0.305 32 S C -0.424 174.162 174.600 -0.023 0.000 1.109 32 S CA -0.813 57.388 58.200 0.001 0.000 1.099 32 S CB 1.001 64.226 63.200 0.042 0.000 1.004 32 S HN 0.078 nan 8.310 nan 0.000 0.475 33 W N 3.041 124.295 121.300 -0.076 0.000 2.253 33 W HA 0.171 4.867 4.660 0.061 0.000 0.348 33 W C 0.332 176.832 176.519 -0.031 0.000 1.267 33 W CA -0.071 57.247 57.345 -0.046 0.000 1.298 33 W CB 0.256 29.710 29.460 -0.010 0.000 1.181 33 W HN 0.302 nan 8.180 nan 0.000 0.585 34 I N 2.073 122.791 120.570 0.247 0.000 2.493 34 I HA 0.522 4.729 4.170 0.062 0.000 0.298 34 I C 0.633 176.820 176.117 0.118 0.000 0.998 34 I CA -0.483 60.873 61.300 0.093 0.000 1.137 34 I CB 1.028 39.019 38.000 -0.016 0.000 1.310 34 I HN 0.500 nan 8.210 nan 0.000 0.445 35 G N 4.229 112.958 108.800 -0.118 0.000 2.498 35 G HA2 0.606 4.603 3.960 0.062 0.000 0.312 35 G HA3 0.606 4.603 3.960 0.062 0.000 0.312 35 G C -2.302 172.285 174.900 -0.520 0.000 1.230 35 G CA -0.422 44.569 45.100 -0.181 0.000 0.968 35 G HN 0.540 nan 8.290 nan 0.000 0.481 36 W N 1.132 122.348 121.300 -0.141 0.000 2.631 36 W HA 0.528 5.221 4.660 0.055 0.000 0.321 36 W C -0.653 175.781 176.519 -0.142 0.000 1.004 36 W CA -0.612 56.654 57.345 -0.130 0.000 1.291 36 W CB 2.315 31.671 29.460 -0.174 0.000 1.300 36 W HN 0.332 nan 8.180 nan 0.000 0.422 37 V N 3.291 123.321 119.914 0.194 0.000 2.715 37 V HA 0.580 4.737 4.120 0.062 0.000 0.310 37 V C -0.155 176.081 176.094 0.238 0.000 1.054 37 V CA -1.337 61.089 62.300 0.209 0.000 0.928 37 V CB 1.972 33.975 31.823 0.300 0.000 1.007 37 V HN 0.460 nan 8.190 nan 0.000 0.437 38 R N 2.181 122.736 120.500 0.092 0.000 2.664 38 R HA 0.517 4.894 4.340 0.062 0.000 0.286 38 R C -0.711 175.613 176.300 0.040 0.000 0.967 38 R CA -0.556 55.477 56.100 -0.112 0.000 0.933 38 R CB 1.459 31.606 30.300 -0.256 0.000 1.146 38 R HN 0.813 nan 8.270 nan 0.000 0.468 39 Q N 5.016 124.831 119.800 0.025 0.000 2.381 39 Q HA 0.240 4.617 4.340 0.062 0.000 0.263 39 Q C -1.180 174.836 176.000 0.026 0.000 1.030 39 Q CA -0.747 55.115 55.803 0.099 0.000 0.772 39 Q CB 0.972 29.873 28.738 0.273 0.000 1.232 39 Q HN 0.562 nan 8.270 nan 0.000 0.476 40 I N 5.362 125.952 120.570 0.033 0.000 2.206 40 I HA 0.274 4.481 4.170 0.062 0.000 0.292 40 I C -2.251 173.898 176.117 0.052 0.000 1.156 40 I CA -2.125 59.198 61.300 0.039 0.000 1.356 40 I CB -0.109 37.921 38.000 0.050 0.000 1.494 40 I HN 0.307 nan 8.210 nan 0.000 0.601 41 P HA 0.132 nan 4.420 nan 0.000 0.261 41 P C 1.202 178.536 177.300 0.057 0.000 1.183 41 P CA 0.798 63.937 63.100 0.064 0.000 0.761 41 P CB 0.756 32.501 31.700 0.075 0.000 0.785 42 G N 1.987 110.815 108.800 0.047 0.000 2.358 42 G HA2 -0.204 3.793 3.960 0.062 0.000 0.224 42 G HA3 -0.204 3.793 3.960 0.062 0.000 0.224 42 G C 0.332 175.254 174.900 0.037 0.000 1.073 42 G CA -0.127 44.998 45.100 0.042 0.000 0.635 42 G HN 0.500 nan 8.290 nan 0.000 0.509 43 K N 1.320 121.745 120.400 0.042 0.000 2.520 43 K HA 0.640 4.997 4.320 0.062 0.000 0.256 43 K C 1.271 177.896 176.600 0.041 0.000 1.033 43 K CA 0.098 56.410 56.287 0.042 0.000 1.007 43 K CB -0.263 32.266 32.500 0.047 0.000 1.330 43 K HN 0.443 nan 8.250 nan 0.000 0.507 44 G N -0.086 108.742 108.800 0.047 0.000 2.516 44 G HA2 0.370 4.367 3.960 0.062 0.000 0.276 44 G HA3 0.370 4.367 3.960 0.062 0.000 0.276 44 G C -0.313 174.621 174.900 0.056 0.000 1.390 44 G CA -0.660 44.468 45.100 0.047 0.000 1.050 44 G HN 0.267 nan 8.290 nan 0.000 0.519 45 L N -0.483 120.776 121.223 0.060 0.000 2.357 45 L HA 0.488 4.865 4.340 0.062 0.000 0.273 45 L C -0.068 176.885 176.870 0.138 0.000 1.080 45 L CA -0.319 54.572 54.840 0.086 0.000 0.803 45 L CB 1.699 43.796 42.059 0.063 0.000 1.174 45 L HN 0.605 nan 8.230 nan 0.000 0.443 46 E N 2.088 122.389 120.200 0.169 0.000 2.316 46 E HA 0.128 4.515 4.350 0.062 0.000 0.254 46 E C -1.373 175.367 176.600 0.235 0.000 0.902 46 E CA -0.663 55.873 56.400 0.227 0.000 0.801 46 E CB 0.990 30.834 29.700 0.239 0.000 1.270 46 E HN 0.431 nan 8.360 nan 0.000 0.414 47 W N 6.494 127.859 121.300 0.108 0.000 2.190 47 W HA 0.259 4.954 4.660 0.057 0.000 0.330 47 W C -0.378 176.144 176.519 0.006 0.000 1.299 47 W CA 0.063 57.438 57.345 0.051 0.000 1.215 47 W CB 0.542 30.039 29.460 0.061 0.000 1.147 47 W HN 0.658 nan 8.180 nan 0.000 0.563 48 I N 3.753 123.650 120.570 -1.122 0.000 3.366 48 I HA 0.466 4.673 4.170 0.062 0.000 0.267 48 I C 1.237 176.455 176.117 -1.498 0.000 1.149 48 I CA 0.410 60.937 61.300 -1.288 0.000 1.436 48 I CB -0.071 37.319 38.000 -1.017 0.000 1.379 48 I HN 0.561 nan 8.210 nan 0.000 0.460 49 G N 1.307 109.356 108.800 -1.253 0.000 2.489 49 G HA2 0.520 4.517 3.960 0.062 0.000 0.291 49 G HA3 0.520 4.517 3.960 0.062 0.000 0.291 49 G C -1.583 173.391 174.900 0.124 0.000 1.487 49 G CA -0.613 44.096 45.100 -0.651 0.000 0.795 49 G HN 0.168 nan 8.290 nan 0.000 0.513 50 I N -1.123 119.687 120.570 0.400 0.000 2.693 50 I HA 0.919 5.126 4.170 0.062 0.000 0.303 50 I C -0.351 176.079 176.117 0.521 0.000 1.025 50 I CA -1.102 60.472 61.300 0.457 0.000 1.086 50 I CB 2.271 40.485 38.000 0.356 0.000 1.268 50 I HN 0.722 nan 8.210 nan 0.000 0.440 51 I N 2.907 123.859 120.570 0.637 0.000 3.848 51 I HA 0.510 4.717 4.170 0.062 0.000 0.280 51 I C -2.471 173.766 176.117 0.199 0.000 1.127 51 I CA -1.517 60.072 61.300 0.481 0.000 1.295 51 I CB 2.592 40.734 38.000 0.237 0.000 1.270 51 I HN 0.434 nan 8.210 nan 0.000 0.418 52 P HA 0.223 nan 4.420 nan 0.000 0.373 52 P C -0.187 176.987 177.300 -0.210 0.000 1.219 52 P CA 0.068 62.949 63.100 -0.366 0.000 1.291 52 P CB 0.829 31.974 31.700 -0.926 0.000 1.527 53 D N 0.919 121.172 120.400 -0.244 0.000 2.123 53 D HA -0.151 4.526 4.640 0.062 0.000 0.200 53 D C 0.974 177.212 176.300 -0.103 0.000 0.976 53 D CA 1.760 55.672 54.000 -0.147 0.000 0.831 53 D CB 0.071 40.768 40.800 -0.172 0.000 0.974 53 D HN 0.116 nan 8.370 nan 0.000 0.469 54 D N -2.775 117.543 120.400 -0.137 0.000 2.502 54 D HA 0.140 4.818 4.640 0.062 0.000 0.232 54 D C 0.133 176.401 176.300 -0.053 0.000 1.137 54 D CA 0.346 54.298 54.000 -0.080 0.000 0.827 54 D CB 0.220 40.973 40.800 -0.079 0.000 1.141 54 D HN -0.058 nan 8.370 nan 0.000 0.517 55 S N -0.229 115.422 115.700 -0.081 0.000 3.482 55 S HA -0.199 4.308 4.470 0.062 0.000 0.294 55 S C -0.141 174.482 174.600 0.038 0.000 1.244 55 S CA 0.592 58.787 58.200 -0.008 0.000 0.911 55 S CB -2.126 61.099 63.200 0.041 0.000 1.070 55 S HN 0.649 nan 8.310 nan 0.000 0.614 56 D N 1.640 122.042 120.400 0.003 0.000 2.458 56 D HA 0.540 5.217 4.640 0.062 0.000 0.243 56 D C 0.193 176.656 176.300 0.273 0.000 1.146 56 D CA 1.131 55.198 54.000 0.112 0.000 0.877 56 D CB 0.699 41.593 40.800 0.157 0.000 1.176 56 D HN 0.574 nan 8.370 nan 0.000 0.461 57 A N 4.197 127.146 122.820 0.215 0.000 2.387 57 A HA 0.666 5.023 4.320 0.062 0.000 0.298 57 A C -0.955 176.654 177.584 0.042 0.000 1.165 57 A CA -0.606 51.597 52.037 0.277 0.000 0.814 57 A CB 1.425 20.590 19.000 0.275 0.000 1.357 57 A HN 0.741 nan 8.150 nan 0.000 0.443 58 H N 0.151 119.397 119.070 0.293 0.000 3.239 58 H HA 0.254 4.847 4.556 0.061 0.000 0.320 58 H C -1.787 173.719 175.328 0.296 0.000 1.074 58 H CA -0.076 56.170 56.048 0.330 0.000 1.553 58 H CB 0.716 30.653 29.762 0.293 0.000 1.752 58 H HN 0.590 nan 8.280 nan 0.000 0.513 59 Y N 1.033 121.467 120.300 0.223 0.000 2.309 59 Y HA 0.044 4.631 4.550 0.062 0.000 0.327 59 Y C 1.285 177.230 175.900 0.075 0.000 1.172 59 Y CA 0.092 58.229 58.100 0.062 0.000 1.280 59 Y CB 1.124 39.618 38.460 0.056 0.000 1.234 59 Y HN 0.433 nan 8.280 nan 0.000 0.512 60 S N 4.190 119.816 115.700 -0.124 0.000 2.537 60 S HA 0.065 4.572 4.470 0.062 0.000 0.286 60 S C -1.780 172.993 174.600 0.288 0.000 1.299 60 S CA -1.140 57.124 58.200 0.106 0.000 1.067 60 S CB 0.390 63.594 63.200 0.006 0.000 0.864 60 S HN 0.435 nan 8.310 nan 0.000 0.494 61 P HA 0.054 nan 4.420 nan 0.000 0.249 61 P C 0.196 177.550 177.300 0.089 0.000 1.227 61 P CA 0.598 63.801 63.100 0.172 0.000 0.753 61 P CB 0.115 31.909 31.700 0.157 0.000 0.966 62 S N -2.745 112.995 115.700 0.066 0.000 2.603 62 S HA 0.291 4.798 4.470 0.062 0.000 0.232 62 S C 0.632 174.940 174.600 -0.486 0.000 1.016 62 S CA -0.143 57.922 58.200 -0.226 0.000 0.976 62 S CB -0.140 62.847 63.200 -0.355 0.000 0.921 62 S HN 0.135 nan 8.310 nan 0.000 0.516 63 F N 1.053 121.029 119.950 0.044 0.000 2.834 63 F HA 0.353 4.914 4.527 0.056 0.000 0.332 63 F C 0.732 176.571 175.800 0.065 0.000 1.056 63 F CA -0.587 57.443 58.000 0.050 0.000 1.178 63 F CB 0.250 39.273 39.000 0.038 0.000 1.037 63 F HN -0.012 nan 8.300 nan 0.000 0.580 64 E N 1.021 121.352 120.200 0.218 0.000 2.606 64 E HA 0.250 4.638 4.350 0.062 0.000 0.248 64 E C 1.143 177.720 176.600 -0.038 0.000 1.005 64 E CA 1.182 57.586 56.400 0.007 0.000 0.946 64 E CB 0.061 29.765 29.700 0.007 0.000 0.928 64 E HN 0.557 nan 8.360 nan 0.000 0.494 65 G N 3.500 112.243 108.800 -0.095 0.000 2.279 65 G HA2 -0.349 3.648 3.960 0.062 0.000 0.223 65 G HA3 -0.349 3.648 3.960 0.062 0.000 0.223 65 G C 0.807 175.688 174.900 -0.031 0.000 1.015 65 G CA 0.455 45.516 45.100 -0.067 0.000 0.621 65 G HN 0.628 nan 8.290 nan 0.000 0.506 66 Q N -0.313 119.493 119.800 0.010 0.000 2.317 66 Q HA 0.666 5.043 4.340 0.062 0.000 0.220 66 Q C 0.337 176.369 176.000 0.052 0.000 0.873 66 Q CA 0.521 56.339 55.803 0.024 0.000 0.936 66 Q CB 1.023 29.773 28.738 0.019 0.000 1.105 66 Q HN 0.649 nan 8.270 nan 0.000 0.520 67 V N 0.636 120.607 119.914 0.096 0.000 3.007 67 V HA 0.513 4.670 4.120 0.062 0.000 0.311 67 V C -1.176 175.018 176.094 0.167 0.000 1.120 67 V CA -0.447 61.910 62.300 0.095 0.000 0.980 67 V CB 2.601 34.495 31.823 0.118 0.000 1.033 67 V HN 0.242 nan 8.190 nan 0.000 0.429 68 T N 5.566 120.179 114.554 0.098 0.000 2.928 68 T HA 0.557 4.944 4.350 0.062 0.000 0.296 68 T C -0.653 174.089 174.700 0.070 0.000 1.000 68 T CA -0.339 61.864 62.100 0.171 0.000 0.989 68 T CB 1.296 70.194 68.868 0.050 0.000 1.005 68 T HN 0.496 nan 8.240 nan 0.000 0.442 69 M N 3.257 122.947 119.600 0.150 0.000 2.205 69 M HA 0.552 5.069 4.480 0.062 0.000 0.344 69 M C 0.025 176.400 176.300 0.127 0.000 1.085 69 M CA -0.496 54.802 55.300 -0.004 0.000 1.001 69 M CB 1.504 34.020 32.600 -0.140 0.000 1.626 69 M HN 0.758 nan 8.290 nan 0.000 0.442 70 S N 2.310 118.111 115.700 0.169 0.000 2.661 70 S HA 0.908 5.415 4.470 0.062 0.000 0.285 70 S C -0.742 174.049 174.600 0.318 0.000 1.138 70 S CA -0.885 57.444 58.200 0.216 0.000 0.855 70 S CB 2.051 65.354 63.200 0.171 0.000 1.136 70 S HN 0.686 nan 8.310 nan 0.000 0.484 71 V N -1.370 118.719 119.914 0.291 0.000 2.876 71 V HA 0.834 4.992 4.120 0.062 0.000 0.312 71 V C -1.839 174.456 176.094 0.335 0.000 1.085 71 V CA -0.651 61.855 62.300 0.343 0.000 0.945 71 V CB 1.847 33.830 31.823 0.265 0.000 1.017 71 V HN 0.982 nan 8.190 nan 0.000 0.428 72 D N 2.608 123.220 120.400 0.353 0.000 2.440 72 D HA 0.428 5.105 4.640 0.062 0.000 0.252 72 D C 0.799 177.174 176.300 0.126 0.000 1.180 72 D CA -0.495 53.653 54.000 0.247 0.000 0.894 72 D CB 1.914 42.903 40.800 0.315 0.000 1.111 72 D HN 0.683 nan 8.370 nan 0.000 0.544 73 K N 0.957 121.445 120.400 0.146 0.000 2.148 73 K HA -0.045 4.312 4.320 0.062 0.000 0.204 73 K C 1.461 178.030 176.600 -0.053 0.000 1.050 73 K CA 0.708 57.062 56.287 0.113 0.000 0.942 73 K CB 0.079 32.678 32.500 0.165 0.000 0.724 73 K HN 0.216 nan 8.250 nan 0.000 0.446 74 S N 1.762 117.445 115.700 -0.028 0.000 2.453 74 S HA -0.026 4.481 4.470 0.062 0.000 0.231 74 S C 1.893 176.436 174.600 -0.096 0.000 1.005 74 S CA 0.916 59.088 58.200 -0.047 0.000 0.949 74 S CB -0.300 62.891 63.200 -0.015 0.000 0.774 74 S HN 0.495 nan 8.310 nan 0.000 0.510 75 I N -2.603 117.889 120.570 -0.129 0.000 4.009 75 I HA 0.411 4.618 4.170 0.062 0.000 0.331 75 I C -0.269 175.644 176.117 -0.341 0.000 1.462 75 I CA -0.465 60.737 61.300 -0.164 0.000 1.117 75 I CB 0.066 38.023 38.000 -0.071 0.000 1.091 75 I HN -0.085 nan 8.210 nan 0.000 0.410 76 S N 1.579 116.928 115.700 -0.585 0.000 3.524 76 S HA -0.148 4.359 4.470 0.062 0.000 0.377 76 S C 0.144 174.035 174.600 -1.182 0.000 0.949 76 S CA 1.179 58.536 58.200 -1.404 0.000 1.264 76 S CB -1.547 61.050 63.200 -1.004 0.000 0.918 76 S HN 0.792 nan 8.310 nan 0.000 0.517 77 T N 1.328 115.472 114.554 -0.685 0.000 2.916 77 T HA 0.711 5.098 4.350 0.062 0.000 0.298 77 T C -0.138 174.415 174.700 -0.244 0.000 1.031 77 T CA 0.065 61.934 62.100 -0.384 0.000 0.993 77 T CB 1.904 70.539 68.868 -0.388 0.000 1.045 77 T HN 0.561 nan 8.240 nan 0.000 0.454 78 A N 2.769 125.508 122.820 -0.136 0.000 2.340 78 A HA 0.883 5.240 4.320 0.062 0.000 0.331 78 A C -1.620 175.958 177.584 -0.011 0.000 1.140 78 A CA -0.643 51.439 52.037 0.075 0.000 0.801 78 A CB 0.801 19.984 19.000 0.304 0.000 1.234 78 A HN 0.840 nan 8.150 nan 0.000 0.469 79 Y N 0.306 120.820 120.300 0.356 0.000 2.477 79 Y HA 0.607 5.194 4.550 0.061 0.000 0.347 79 Y C -0.497 175.306 175.900 -0.162 0.000 0.981 79 Y CA -0.765 57.415 58.100 0.134 0.000 1.033 79 Y CB 2.310 40.803 38.460 0.056 0.000 1.245 79 Y HN 0.641 nan 8.280 nan 0.000 0.455 80 L N 3.990 124.988 121.223 -0.375 0.000 2.386 80 L HA 0.616 4.993 4.340 0.062 0.000 0.271 80 L C -1.406 175.253 176.870 -0.352 0.000 0.993 80 L CA -0.494 53.954 54.840 -0.654 0.000 0.819 80 L CB 1.910 43.122 42.059 -1.413 0.000 1.294 80 L HN 0.772 nan 8.230 nan 0.000 0.414 81 Q N 4.740 124.398 119.800 -0.237 0.000 2.315 81 Q HA 0.809 5.186 4.340 0.062 0.000 0.273 81 Q C -1.737 174.187 176.000 -0.126 0.000 1.053 81 Q CA -0.846 54.860 55.803 -0.162 0.000 0.817 81 Q CB 2.632 31.305 28.738 -0.107 0.000 1.326 81 Q HN 0.588 nan 8.270 nan 0.000 0.423 82 L N 1.032 122.250 121.223 -0.008 0.000 2.491 82 L HA 0.627 5.004 4.340 0.062 0.000 0.254 82 L C -1.409 175.468 176.870 0.010 0.000 1.048 82 L CA -0.737 54.105 54.840 0.003 0.000 0.855 82 L CB 2.965 45.029 42.059 0.007 0.000 1.466 82 L HN 0.907 nan 8.230 nan 0.000 0.409 83 Q N -0.009 119.805 119.800 0.023 0.000 2.545 83 Q HA 0.483 4.860 4.340 0.062 0.000 0.273 83 Q C -0.422 175.599 176.000 0.036 0.000 0.975 83 Q CA -0.225 55.590 55.803 0.020 0.000 0.876 83 Q CB 1.701 30.445 28.738 0.010 0.000 1.472 83 Q HN 0.620 nan 8.270 nan 0.000 0.389 84 A N 1.699 124.535 122.820 0.026 0.000 2.009 84 A HA -0.285 4.072 4.320 0.062 0.000 0.222 84 A C 2.037 179.654 177.584 0.055 0.000 1.175 84 A CA 2.822 54.880 52.037 0.035 0.000 0.651 84 A CB -1.016 17.991 19.000 0.012 0.000 0.815 84 A HN 0.991 nan 8.150 nan 0.000 0.459 85 S N -0.007 115.721 115.700 0.048 0.000 2.368 85 S HA -0.174 4.333 4.470 0.062 0.000 0.224 85 S C 1.279 175.952 174.600 0.121 0.000 1.029 85 S CA 1.206 59.443 58.200 0.062 0.000 0.988 85 S CB -0.590 62.627 63.200 0.027 0.000 0.838 85 S HN 0.542 nan 8.310 nan 0.000 0.462 86 D N 2.167 122.648 120.400 0.135 0.000 2.411 86 D HA 0.001 4.679 4.640 0.062 0.000 0.226 86 D C 0.242 176.719 176.300 0.296 0.000 0.988 86 D CA 0.696 54.830 54.000 0.222 0.000 0.938 86 D CB -0.604 40.275 40.800 0.132 0.000 0.883 86 D HN 0.422 nan 8.370 nan 0.000 0.525 87 T N 0.121 114.802 114.554 0.211 0.000 2.900 87 T HA 0.451 4.838 4.350 0.062 0.000 0.307 87 T C 0.702 175.518 174.700 0.195 0.000 1.065 87 T CA 0.432 62.656 62.100 0.206 0.000 1.105 87 T CB 1.459 70.410 68.868 0.138 0.000 0.979 87 T HN 0.321 nan 8.240 nan 0.000 0.544 88 G N 1.120 110.015 108.800 0.158 0.000 2.351 88 G HA2 0.183 4.180 3.960 0.062 0.000 0.353 88 G HA3 0.183 4.180 3.960 0.062 0.000 0.353 88 G C -1.451 173.412 174.900 -0.062 0.000 1.358 88 G CA -1.060 44.034 45.100 -0.009 0.000 0.995 88 G HN 0.698 nan 8.290 nan 0.000 0.611 89 K N 0.398 120.706 120.400 -0.154 0.000 2.264 89 K HA 0.588 4.945 4.320 0.062 0.000 0.277 89 K C -1.033 175.365 176.600 -0.337 0.000 1.067 89 K CA -0.544 55.639 56.287 -0.174 0.000 0.900 89 K CB 0.335 32.759 32.500 -0.126 0.000 1.124 89 K HN 0.404 nan 8.250 nan 0.000 0.469 90 Y N 4.122 124.342 120.300 -0.132 0.000 2.383 90 Y HA 0.245 4.842 4.550 0.077 0.000 0.344 90 Y C -0.482 175.356 175.900 -0.103 0.000 0.986 90 Y CA -0.259 57.848 58.100 0.012 0.000 1.175 90 Y CB 0.547 39.076 38.460 0.115 0.000 1.152 90 Y HN 0.397 nan 8.280 nan 0.000 0.511 91 F N 2.991 123.115 119.950 0.291 0.000 2.436 91 F HA 0.470 5.017 4.527 0.033 0.000 0.340 91 F C 0.199 176.003 175.800 0.007 0.000 1.113 91 F CA -1.056 57.068 58.000 0.207 0.000 1.022 91 F CB 0.931 40.122 39.000 0.318 0.000 1.128 91 F HN 0.503 nan 8.300 nan 0.000 0.466 92 c N 1.342 119.842 118.600 -0.167 0.000 2.366 92 c HA 0.912 5.519 4.570 0.062 0.000 0.345 92 c C 0.036 173.813 174.090 -0.522 0.000 1.209 92 c CA -0.385 55.455 56.329 -0.815 0.000 2.050 92 c CB 0.994 42.622 42.510 -1.469 0.000 2.359 92 c HN 0.916 nan 8.230 nan 0.000 0.527 93 T N 1.111 115.235 114.554 -0.716 0.000 2.865 93 T HA 0.581 4.968 4.350 0.062 0.000 0.294 93 T C -1.249 173.200 174.700 -0.418 0.000 1.119 93 T CA -0.492 61.114 62.100 -0.823 0.000 1.007 93 T CB 1.472 69.285 68.868 -1.758 0.000 1.225 93 T HN 0.967 nan 8.240 nan 0.000 0.515 94 R N 3.071 123.410 120.500 -0.269 0.000 2.343 94 R HA 0.423 4.800 4.340 0.062 0.000 0.320 94 R C -1.195 175.144 176.300 0.065 0.000 0.956 94 R CA -0.767 55.292 56.100 -0.068 0.000 0.836 94 R CB 0.755 30.953 30.300 -0.171 0.000 1.151 94 R HN 0.616 nan 8.270 nan 0.000 0.450 95 L N 5.846 127.121 121.223 0.087 0.000 2.369 95 L HA 0.194 4.571 4.340 0.062 0.000 0.279 95 L C -1.172 175.594 176.870 -0.174 0.000 1.108 95 L CA -0.028 54.641 54.840 -0.285 0.000 0.852 95 L CB 0.125 41.993 42.059 -0.318 0.000 1.169 95 L HN 0.486 nan 8.230 nan 0.000 0.452 96 Y N 5.397 125.452 120.300 -0.409 0.000 2.326 96 Y HA 0.406 4.993 4.550 0.062 0.000 0.337 96 Y C -0.502 175.105 175.900 -0.489 0.000 1.023 96 Y CA -0.909 56.890 58.100 -0.502 0.000 1.143 96 Y CB 1.368 39.359 38.460 -0.783 0.000 1.183 96 Y HN 0.605 nan 8.280 nan 0.000 0.485 97 L N 7.935 128.631 121.223 -0.878 0.000 2.433 97 L HA 0.271 4.649 4.340 0.062 0.000 0.284 97 L C -1.275 174.967 176.870 -1.047 0.000 1.120 97 L CA 0.184 54.603 54.840 -0.702 0.000 0.879 97 L CB -1.164 40.626 42.059 -0.447 0.000 1.232 97 L HN 0.520 nan 8.230 nan 0.000 0.454 98 F N 4.088 123.790 119.950 -0.413 0.000 2.566 98 F HA 0.142 4.705 4.527 0.060 0.000 0.349 98 F C 1.361 177.071 175.800 -0.149 0.000 1.245 98 F CA -0.032 57.853 58.000 -0.191 0.000 1.169 98 F CB -0.051 38.945 39.000 -0.007 0.000 1.470 98 F HN 0.569 nan 8.300 nan 0.000 0.634 99 E N 2.098 122.266 120.200 -0.053 0.000 2.495 99 E HA -0.111 4.276 4.350 0.062 0.000 0.204 99 E C -0.276 176.352 176.600 0.046 0.000 1.163 99 E CA 0.060 56.448 56.400 -0.021 0.000 0.922 99 E CB -0.273 29.398 29.700 -0.050 0.000 0.918 99 E HN 0.408 nan 8.360 nan 0.000 0.537 100 F N 2.171 122.215 119.950 0.157 0.000 2.556 100 F HA -0.010 4.557 4.527 0.067 0.000 0.344 100 F C 1.537 177.477 175.800 0.233 0.000 1.255 100 F CA -0.276 57.759 58.000 0.059 0.000 1.091 100 F CB 0.145 39.068 39.000 -0.129 0.000 1.325 100 F HN 0.078 nan 8.300 nan 0.000 0.627 101 D N 2.141 122.675 120.400 0.224 0.000 2.323 101 D HA -0.047 4.630 4.640 0.062 0.000 0.209 101 D C 0.411 176.839 176.300 0.214 0.000 0.973 101 D CA 0.563 54.690 54.000 0.213 0.000 0.874 101 D CB 0.786 41.604 40.800 0.029 0.000 0.930 101 D HN 0.347 nan 8.370 nan 0.000 0.521 102 L N 0.188 121.461 121.223 0.084 0.000 2.362 102 L HA 0.443 4.820 4.340 0.062 0.000 0.271 102 L C -1.812 175.020 176.870 -0.062 0.000 1.002 102 L CA -0.694 54.186 54.840 0.067 0.000 0.818 102 L CB 2.057 44.064 42.059 -0.087 0.000 1.298 102 L HN -0.079 nan 8.230 nan 0.000 0.420 103 W N 2.342 123.648 121.300 0.009 0.000 3.129 103 W HA 0.568 5.270 4.660 0.071 0.000 0.333 103 W C 0.396 176.950 176.519 0.059 0.000 1.141 103 W CA -0.412 56.942 57.345 0.016 0.000 1.224 103 W CB 1.678 31.124 29.460 -0.024 0.000 1.393 103 W HN 0.603 nan 8.180 nan 0.000 0.499 104 G N 1.859 110.818 108.800 0.265 0.000 2.667 104 G HA2 0.180 4.177 3.960 0.062 0.000 0.250 104 G HA3 0.180 4.177 3.960 0.062 0.000 0.250 104 G C 0.851 175.960 174.900 0.348 0.000 1.212 104 G CA -0.313 44.917 45.100 0.216 0.000 0.874 104 G HN 0.593 nan 8.290 nan 0.000 0.561 105 Q N 0.119 120.055 119.800 0.226 0.000 2.369 105 Q HA 0.163 4.540 4.340 0.062 0.000 0.206 105 Q C 0.887 177.006 176.000 0.199 0.000 0.963 105 Q CA 1.024 56.968 55.803 0.235 0.000 0.894 105 Q CB -0.294 28.521 28.738 0.127 0.000 0.965 105 Q HN 1.817 nan 8.270 nan 0.000 0.475 106 G N 0.674 109.470 108.800 -0.008 0.000 2.895 106 G HA2 -0.137 3.860 3.960 0.062 0.000 0.686 106 G HA3 -0.137 3.860 3.960 0.062 0.000 0.686 106 G C -0.761 173.987 174.900 -0.253 0.000 1.108 106 G CA -0.234 44.513 45.100 -0.588 0.000 0.761 106 G HN 0.206 nan 8.290 nan 0.000 0.611 107 T N 2.668 117.133 114.554 -0.148 0.000 2.795 107 T HA 0.585 4.972 4.350 0.062 0.000 0.282 107 T C 0.490 175.191 174.700 0.003 0.000 0.980 107 T CA -0.296 61.798 62.100 -0.009 0.000 1.012 107 T CB 1.580 70.502 68.868 0.090 0.000 0.936 107 T HN 0.827 nan 8.240 nan 0.000 0.457 108 M N 4.857 124.464 119.600 0.013 0.000 2.144 108 M HA 0.458 4.975 4.480 0.062 0.000 0.356 108 M C -1.464 174.896 176.300 0.099 0.000 1.217 108 M CA -0.901 54.426 55.300 0.046 0.000 1.087 108 M CB 0.085 32.700 32.600 0.025 0.000 1.609 108 M HN 0.391 nan 8.290 nan 0.000 0.467 109 I N 6.781 127.449 120.570 0.163 0.000 2.382 109 I HA 0.316 4.524 4.170 0.062 0.000 0.286 109 I C -1.295 174.921 176.117 0.164 0.000 1.002 109 I CA -0.754 60.645 61.300 0.166 0.000 1.135 109 I CB 1.143 39.272 38.000 0.214 0.000 1.288 109 I HN 0.620 nan 8.210 nan 0.000 0.448 110 L N 8.660 129.969 121.223 0.144 0.000 2.262 110 L HA 0.448 4.825 4.340 0.062 0.000 0.288 110 L C -0.534 176.440 176.870 0.173 0.000 1.035 110 L CA -0.292 54.653 54.840 0.174 0.000 0.820 110 L CB 1.310 43.491 42.059 0.202 0.000 1.204 110 L HN 0.269 nan 8.230 nan 0.000 0.424 111 V N 5.198 125.202 119.914 0.149 0.000 2.334 111 V HA 0.721 4.878 4.120 0.062 0.000 0.267 111 V C 0.127 176.274 176.094 0.088 0.000 1.040 111 V CA 0.137 62.504 62.300 0.111 0.000 0.866 111 V CB 0.640 32.515 31.823 0.088 0.000 1.019 111 V HN 0.923 nan 8.190 nan 0.000 0.468 112 S N 3.086 118.831 115.700 0.076 0.000 2.587 112 S HA 0.377 4.884 4.470 0.062 0.000 0.269 112 S C 0.553 175.111 174.600 -0.069 0.000 1.154 112 S CA 0.166 58.353 58.200 -0.021 0.000 0.824 112 S CB 1.927 65.086 63.200 -0.069 0.000 1.118 112 S HN 0.840 nan 8.310 nan 0.000 0.462 113 S N 1.251 116.856 115.700 -0.158 0.000 2.511 113 S HA 0.355 4.862 4.470 0.062 0.000 0.214 113 S C 1.165 175.630 174.600 -0.226 0.000 0.997 113 S CA 0.440 58.559 58.200 -0.134 0.000 0.908 113 S CB -0.808 62.333 63.200 -0.099 0.000 0.803 113 S HN 1.566 nan 8.310 nan 0.000 0.504 114 G N 1.714 110.215 108.800 -0.498 0.000 2.460 114 G HA2 0.325 4.323 3.960 0.062 0.000 0.230 114 G HA3 0.325 4.323 3.960 0.062 0.000 0.230 114 G C -0.208 174.515 174.900 -0.295 0.000 1.248 114 G CA 0.279 44.980 45.100 -0.665 0.000 0.863 114 G HN 0.417 nan 8.290 nan 0.000 0.549 115 T N 0.723 115.253 114.554 -0.040 0.000 2.934 115 T HA 0.439 4.826 4.350 0.062 0.000 0.283 115 T C 0.650 175.568 174.700 0.364 0.000 1.005 115 T CA -0.419 61.774 62.100 0.156 0.000 1.041 115 T CB 1.352 70.276 68.868 0.093 0.000 1.042 115 T HN 0.495 nan 8.240 nan 0.000 0.505 116 T N 3.112 117.863 114.554 0.329 0.000 2.902 116 T HA 0.327 4.714 4.350 0.062 0.000 0.301 116 T C 0.066 174.919 174.700 0.256 0.000 1.012 116 T CA 0.118 62.404 62.100 0.311 0.000 1.151 116 T CB -0.088 68.901 68.868 0.202 0.000 0.946 116 T HN 0.639 nan 8.240 nan 0.000 0.542 117 K N 1.767 122.346 120.400 0.299 0.000 2.579 117 K HA 0.470 4.828 4.320 0.062 0.000 0.257 117 K C -0.391 176.300 176.600 0.152 0.000 0.950 117 K CA -0.680 55.729 56.287 0.204 0.000 0.862 117 K CB 1.089 33.694 32.500 0.176 0.000 1.317 117 K HN 0.712 nan 8.250 nan 0.000 0.436 118 G N 3.870 112.747 108.800 0.128 0.000 2.420 118 G HA2 0.448 4.445 3.960 0.062 0.000 0.284 118 G HA3 0.448 4.445 3.960 0.062 0.000 0.284 118 G C -2.381 172.515 174.900 -0.007 0.000 1.177 118 G CA -1.216 43.919 45.100 0.059 0.000 0.841 118 G HN 0.459 nan 8.290 nan 0.000 0.527 119 P HA 0.197 nan 4.420 nan 0.000 0.274 119 P C -0.061 177.183 177.300 -0.094 0.000 1.231 119 P CA -0.277 62.793 63.100 -0.050 0.000 0.790 119 P CB 1.315 32.919 31.700 -0.160 0.000 0.951 120 S N 0.345 115.985 115.700 -0.099 0.000 2.669 120 S HA 0.493 5.000 4.470 0.062 0.000 0.270 120 S C 0.011 174.284 174.600 -0.545 0.000 1.225 120 S CA -0.571 57.466 58.200 -0.272 0.000 0.991 120 S CB 0.768 63.882 63.200 -0.144 0.000 0.987 120 S HN 0.327 nan 8.310 nan 0.000 0.552 121 V N 2.058 121.407 119.914 -0.941 0.000 2.668 121 V HA 0.481 4.638 4.120 0.062 0.000 0.304 121 V C -1.729 173.810 176.094 -0.925 0.000 1.071 121 V CA -0.582 61.261 62.300 -0.761 0.000 0.894 121 V CB 1.150 32.751 31.823 -0.371 0.000 1.008 121 V HN 0.765 nan 8.190 nan 0.000 0.425 122 F N 5.764 125.721 119.950 0.011 0.000 2.507 122 F HA 0.598 5.161 4.527 0.060 0.000 0.328 122 F C -2.212 173.610 175.800 0.038 0.000 1.136 122 F CA -2.943 55.070 58.000 0.022 0.000 0.930 122 F CB 2.002 41.016 39.000 0.023 0.000 1.166 122 F HN 0.258 nan 8.300 nan 0.000 0.436 123 P HA 0.029 nan 4.420 nan 0.000 0.264 123 P C -0.566 176.834 177.300 0.166 0.000 1.183 123 P CA 0.190 63.391 63.100 0.168 0.000 0.763 123 P CB 1.019 32.805 31.700 0.144 0.000 0.807 124 L N 2.502 123.820 121.223 0.158 0.000 2.353 124 L HA 0.389 4.766 4.340 0.062 0.000 0.269 124 L C 1.028 177.951 176.870 0.088 0.000 1.085 124 L CA -0.778 54.129 54.840 0.112 0.000 0.938 124 L CB 0.442 42.563 42.059 0.105 0.000 1.312 124 L HN 0.385 nan 8.230 nan 0.000 0.429 125 A N 4.504 127.369 122.820 0.075 0.000 2.425 125 A HA 0.603 4.960 4.320 0.062 0.000 0.242 125 A C -2.247 175.356 177.584 0.031 0.000 1.077 125 A CA -0.826 51.247 52.037 0.061 0.000 0.781 125 A CB -0.192 18.845 19.000 0.061 0.000 1.020 125 A HN 0.361 nan 8.150 nan 0.000 0.494 126 P HA 0.560 nan 4.420 nan 0.000 0.281 126 P C -0.478 176.827 177.300 0.008 0.000 1.249 126 P CA -0.104 62.996 63.100 0.000 0.000 0.810 126 P CB 1.420 33.111 31.700 -0.014 0.000 1.008 135 T N -0.936 113.612 114.554 -0.010 0.000 2.908 135 T HA 0.843 5.231 4.350 0.062 0.000 0.290 135 T C -0.278 174.406 174.700 -0.027 0.000 1.034 135 T CA 0.016 62.104 62.100 -0.020 0.000 1.010 135 T CB 2.600 71.453 68.868 -0.024 0.000 1.068 135 T HN 1.139 nan 8.240 nan 0.000 0.481 136 A N 1.045 123.838 122.820 -0.046 0.000 2.384 136 A HA 0.935 5.292 4.320 0.062 0.000 0.312 136 A C -0.248 177.281 177.584 -0.093 0.000 1.113 136 A CA -0.983 51.021 52.037 -0.056 0.000 0.779 136 A CB 1.225 20.195 19.000 -0.050 0.000 1.307 136 A HN 1.529 nan 8.150 nan 0.000 0.436 137 A N 1.209 123.981 122.820 -0.079 0.000 2.273 137 A HA 0.650 5.007 4.320 0.062 0.000 0.315 137 A C -0.451 177.073 177.584 -0.101 0.000 1.256 137 A CA -0.425 51.554 52.037 -0.097 0.000 0.851 137 A CB -0.077 18.895 19.000 -0.046 0.000 1.172 137 A HN 1.548 nan 8.150 nan 0.000 0.508 138 L N 0.783 121.902 121.223 -0.174 0.000 2.286 138 L HA 1.103 5.480 4.340 0.062 0.000 0.265 138 L C 0.290 177.115 176.870 -0.076 0.000 1.012 138 L CA -0.426 54.346 54.840 -0.114 0.000 0.818 138 L CB 1.547 43.506 42.059 -0.165 0.000 1.337 138 L HN 0.978 nan 8.230 nan 0.000 0.438 139 G N -1.490 107.383 108.800 0.121 0.000 2.451 139 G HA2 0.466 4.463 3.960 0.062 0.000 0.292 139 G HA3 0.466 4.463 3.960 0.062 0.000 0.292 139 G C -2.051 173.089 174.900 0.401 0.000 1.427 139 G CA -0.612 44.679 45.100 0.318 0.000 0.792 139 G HN 0.795 nan 8.290 nan 0.000 0.498 140 c N 0.091 118.947 118.600 0.427 0.000 2.351 140 c HA 0.701 5.308 4.570 0.062 0.000 0.326 140 c C 0.049 174.230 174.090 0.152 0.000 1.272 140 c CA -0.567 55.880 56.329 0.196 0.000 1.650 140 c CB 0.518 43.024 42.510 -0.006 0.000 2.257 140 c HN 0.752 nan 8.230 nan 0.000 0.505 141 L N 5.535 126.843 121.223 0.142 0.000 2.276 141 L HA 0.617 4.994 4.340 0.062 0.000 0.286 141 L C -0.485 176.443 176.870 0.097 0.000 1.061 141 L CA 0.330 55.267 54.840 0.162 0.000 0.807 141 L CB 1.028 43.247 42.059 0.266 0.000 1.177 141 L HN 0.478 nan 8.230 nan 0.000 0.429 142 V N 6.334 126.302 119.914 0.091 0.000 2.304 142 V HA 0.446 4.603 4.120 0.062 0.000 0.278 142 V C 0.038 176.224 176.094 0.154 0.000 1.018 142 V CA -0.674 61.642 62.300 0.027 0.000 0.814 142 V CB 0.943 32.745 31.823 -0.035 0.000 1.021 142 V HN 0.731 nan 8.190 nan 0.000 0.440 143 K N 2.686 123.175 120.400 0.149 0.000 2.259 143 K HA 0.423 4.780 4.320 0.062 0.000 0.252 143 K C -0.834 175.911 176.600 0.242 0.000 0.936 143 K CA -0.569 55.862 56.287 0.240 0.000 0.810 143 K CB 1.250 33.943 32.500 0.323 0.000 1.143 143 K HN 0.641 nan 8.250 nan 0.000 0.427 144 D N 2.189 122.720 120.400 0.217 0.000 2.956 144 D HA -0.224 4.453 4.640 0.062 0.000 0.240 144 D C -1.209 175.204 176.300 0.188 0.000 1.141 144 D CA 1.187 55.271 54.000 0.140 0.000 0.820 144 D CB -1.301 39.568 40.800 0.114 0.000 0.988 144 D HN 0.483 nan 8.370 nan 0.000 0.417 145 Y N -1.361 118.990 120.300 0.084 0.000 2.570 145 Y HA 0.806 5.392 4.550 0.060 0.000 0.345 145 Y C -1.101 174.945 175.900 0.242 0.000 1.014 145 Y CA -1.721 56.384 58.100 0.009 0.000 1.063 145 Y CB 1.730 40.038 38.460 -0.255 0.000 1.272 145 Y HN -0.010 nan 8.280 nan 0.000 0.477 146 F N 3.991 123.993 119.950 0.086 0.000 2.622 146 F HA 0.664 5.225 4.527 0.057 0.000 0.318 146 F C -3.069 172.905 175.800 0.290 0.000 1.135 146 F CA -2.034 56.075 58.000 0.182 0.000 1.015 146 F CB 2.414 41.492 39.000 0.130 0.000 1.275 146 F HN 0.435 nan 8.300 nan 0.000 0.457 147 P HA 0.326 nan 4.420 nan 0.000 0.325 147 P C -1.166 176.067 177.300 -0.112 0.000 1.298 147 P CA -0.328 62.324 63.100 -0.746 0.000 0.771 147 P CB 1.309 32.404 31.700 -1.008 0.000 1.389 148 E N 0.160 120.151 120.200 -0.349 0.000 2.374 148 E HA 0.333 4.720 4.350 0.062 0.000 0.260 148 E C -1.787 174.793 176.600 -0.033 0.000 1.101 148 E CA -1.220 55.115 56.400 -0.108 0.000 0.907 148 E CB -0.248 29.263 29.700 -0.314 0.000 1.014 148 E HN 0.442 nan 8.360 nan 0.000 0.427 149 P HA 0.213 nan 4.420 nan 0.000 0.298 149 P C -0.918 176.422 177.300 0.066 0.000 1.341 149 P CA -0.703 62.427 63.100 0.050 0.000 1.032 149 P CB 1.412 33.109 31.700 -0.004 0.000 1.386 150 V N -1.548 118.323 119.914 -0.072 0.000 3.170 150 V HA 0.847 5.004 4.120 0.062 0.000 0.309 150 V C 0.003 176.046 176.094 -0.086 0.000 1.071 150 V CA -0.316 61.896 62.300 -0.146 0.000 1.063 150 V CB 0.812 32.395 31.823 -0.400 0.000 1.123 150 V HN 0.830 nan 8.190 nan 0.000 0.464 151 T N -0.071 114.434 114.554 -0.081 0.000 2.841 151 T HA 0.745 5.132 4.350 0.062 0.000 0.285 151 T C -0.820 173.835 174.700 -0.075 0.000 0.991 151 T CA -0.601 61.466 62.100 -0.055 0.000 0.966 151 T CB 1.166 70.008 68.868 -0.042 0.000 0.962 151 T HN 0.974 nan 8.240 nan 0.000 0.438 152 V N 3.365 123.248 119.914 -0.051 0.000 2.448 152 V HA 0.753 4.911 4.120 0.062 0.000 0.295 152 V C 0.365 176.435 176.094 -0.040 0.000 1.025 152 V CA -0.779 61.464 62.300 -0.094 0.000 0.859 152 V CB 1.154 32.930 31.823 -0.078 0.000 0.988 152 V HN 1.222 nan 8.190 nan 0.000 0.431 153 S N 2.545 118.184 115.700 -0.102 0.000 2.759 153 S HA 0.854 5.361 4.470 0.062 0.000 0.310 153 S C -1.533 173.008 174.600 -0.098 0.000 1.123 153 S CA -0.810 57.396 58.200 0.011 0.000 0.959 153 S CB 1.875 65.087 63.200 0.020 0.000 1.172 153 S HN 0.557 nan 8.310 nan 0.000 0.539 154 W N 0.273 121.594 121.300 0.034 0.000 2.883 154 W HA 0.551 5.246 4.660 0.058 0.000 0.335 154 W C -0.172 176.379 176.519 0.054 0.000 1.083 154 W CA -0.333 57.045 57.345 0.055 0.000 1.233 154 W CB 0.971 30.478 29.460 0.079 0.000 1.412 154 W HN 0.795 nan 8.180 nan 0.000 0.490 155 N N 1.766 120.632 118.700 0.278 0.000 2.721 155 N HA -0.264 4.513 4.740 0.062 0.000 0.249 155 N C 0.502 176.065 175.510 0.088 0.000 1.072 155 N CA 1.815 54.962 53.050 0.161 0.000 0.710 155 N CB -1.314 37.272 38.487 0.164 0.000 0.993 155 N HN 0.595 nan 8.380 nan 0.000 0.547 156 S N -4.169 111.563 115.700 0.053 0.000 2.261 156 S HA -0.193 4.314 4.470 0.062 0.000 0.247 156 S C 1.107 175.727 174.600 0.034 0.000 1.195 156 S CA 2.030 60.244 58.200 0.023 0.000 1.464 156 S CB -1.360 61.850 63.200 0.017 0.000 1.835 156 S HN 1.647 nan 8.310 nan 0.000 0.598 157 G N -0.404 108.437 108.800 0.068 0.000 2.234 157 G HA2 0.245 4.242 3.960 0.062 0.000 0.153 157 G HA3 0.245 4.242 3.960 0.062 0.000 0.153 157 G C 0.563 175.504 174.900 0.069 0.000 1.013 157 G CA 0.891 46.031 45.100 0.067 0.000 0.712 157 G HN 1.418 nan 8.290 nan 0.000 0.491 158 A N -0.684 122.184 122.820 0.079 0.000 2.021 158 A HA 0.627 4.985 4.320 0.062 0.000 0.216 158 A C 0.924 178.557 177.584 0.082 0.000 1.163 158 A CA 1.098 53.174 52.037 0.066 0.000 0.676 158 A CB 0.112 19.145 19.000 0.055 0.000 0.818 158 A HN 0.914 nan 8.150 nan 0.000 0.453 159 L N 1.272 122.572 121.223 0.130 0.000 2.295 159 L HA 0.418 4.795 4.340 0.062 0.000 0.281 159 L C 0.923 177.870 176.870 0.128 0.000 1.018 159 L CA 0.759 55.681 54.840 0.136 0.000 0.841 159 L CB 1.117 43.304 42.059 0.213 0.000 1.218 159 L HN 0.299 nan 8.230 nan 0.000 0.424 160 T N -2.190 112.406 114.554 0.069 0.000 3.004 160 T HA 0.223 4.610 4.350 0.062 0.000 0.266 160 T C 0.367 175.072 174.700 0.008 0.000 0.986 160 T CA 0.061 62.193 62.100 0.053 0.000 0.902 160 T CB 0.069 68.962 68.868 0.042 0.000 1.118 160 T HN 0.432 nan 8.240 nan 0.000 0.522 161 S N 0.747 116.443 115.700 -0.007 0.000 2.433 161 S HA 0.661 5.168 4.470 0.062 0.000 0.310 161 S C 1.191 175.753 174.600 -0.063 0.000 1.097 161 S CA -0.258 57.924 58.200 -0.029 0.000 1.103 161 S CB 1.036 64.228 63.200 -0.013 0.000 0.992 161 S HN 0.999 nan 8.310 nan 0.000 0.469 162 G N 1.392 110.144 108.800 -0.080 0.000 2.194 162 G HA2 -0.236 3.761 3.960 0.062 0.000 0.236 162 G HA3 -0.236 3.761 3.960 0.062 0.000 0.236 162 G C -0.044 174.772 174.900 -0.140 0.000 0.987 162 G CA -0.219 44.817 45.100 -0.107 0.000 0.635 162 G HN 0.821 nan 8.290 nan 0.000 0.520 163 V N 2.652 122.484 119.914 -0.136 0.000 2.408 163 V HA 0.488 4.645 4.120 0.062 0.000 0.267 163 V C 0.181 176.261 176.094 -0.022 0.000 1.047 163 V CA -0.498 61.720 62.300 -0.137 0.000 0.937 163 V CB 1.224 32.994 31.823 -0.087 0.000 0.999 163 V HN 0.405 nan 8.190 nan 0.000 0.472 164 H N 3.584 122.600 119.070 -0.089 0.000 2.638 164 H HA 0.429 5.020 4.556 0.057 0.000 0.317 164 H C -0.398 174.898 175.328 -0.053 0.000 1.006 164 H CA -0.580 55.384 56.048 -0.141 0.000 1.222 164 H CB 1.371 30.974 29.762 -0.265 0.000 1.419 164 H HN 0.569 nan 8.280 nan 0.000 0.489 165 T N 7.261 122.005 114.554 0.317 0.000 2.781 165 T HA 0.217 4.604 4.350 0.062 0.000 0.305 165 T C 0.227 175.053 174.700 0.210 0.000 1.001 165 T CA -0.384 61.880 62.100 0.273 0.000 0.950 165 T CB -0.476 68.524 68.868 0.220 0.000 0.955 165 T HN 0.244 nan 8.240 nan 0.000 0.471 166 F N 3.837 123.848 119.950 0.101 0.000 2.450 166 F HA 0.318 4.877 4.527 0.054 0.000 0.339 166 F C -1.488 174.367 175.800 0.092 0.000 1.146 166 F CA -2.006 56.013 58.000 0.031 0.000 1.267 166 F CB -0.104 38.859 39.000 -0.061 0.000 1.178 166 F HN 0.345 nan 8.300 nan 0.000 0.585 167 P HA 0.152 nan 4.420 nan 0.000 0.270 167 P C -1.162 176.275 177.300 0.230 0.000 1.227 167 P CA -0.208 63.019 63.100 0.211 0.000 0.788 167 P CB 0.452 32.258 31.700 0.177 0.000 0.926 168 A N 1.188 124.141 122.820 0.221 0.000 2.312 168 A HA 0.569 4.926 4.320 0.062 0.000 0.328 168 A C -0.019 177.712 177.584 0.246 0.000 1.158 168 A CA -0.570 51.624 52.037 0.262 0.000 0.821 168 A CB 0.418 19.627 19.000 0.349 0.000 1.170 168 A HN 0.414 nan 8.150 nan 0.000 0.490 169 V N -0.081 119.953 119.914 0.200 0.000 2.904 169 V HA 0.631 4.788 4.120 0.062 0.000 0.305 169 V C -0.080 176.072 176.094 0.097 0.000 1.067 169 V CA -0.791 61.587 62.300 0.130 0.000 1.044 169 V CB 1.033 32.892 31.823 0.060 0.000 1.050 169 V HN 0.799 nan 8.190 nan 0.000 0.475 170 L N 4.425 125.632 121.223 -0.028 0.000 2.283 170 L HA 0.402 4.779 4.340 0.062 0.000 0.281 170 L C 0.443 177.201 176.870 -0.187 0.000 1.033 170 L CA 0.013 54.680 54.840 -0.288 0.000 0.848 170 L CB 0.762 42.651 42.059 -0.284 0.000 1.226 170 L HN 0.991 nan 8.230 nan 0.000 0.429 171 Q N 2.064 121.752 119.800 -0.188 0.000 2.471 171 Q HA 0.203 4.580 4.340 0.062 0.000 0.223 171 Q C 0.467 176.389 176.000 -0.129 0.000 1.045 171 Q CA -0.173 55.560 55.803 -0.117 0.000 0.956 171 Q CB 0.410 29.097 28.738 -0.084 0.000 1.249 171 Q HN 0.601 nan 8.270 nan 0.000 0.549 172 S N 0.736 116.383 115.700 -0.089 0.000 2.474 172 S HA -0.142 4.365 4.470 0.062 0.000 0.235 172 S C 1.850 176.390 174.600 -0.099 0.000 0.997 172 S CA 1.116 59.266 58.200 -0.083 0.000 0.949 172 S CB -0.254 62.911 63.200 -0.058 0.000 0.766 172 S HN 0.762 nan 8.310 nan 0.000 0.517 173 S N 0.930 116.565 115.700 -0.107 0.000 2.447 173 S HA 0.162 4.669 4.470 0.062 0.000 0.233 173 S C 1.644 176.143 174.600 -0.169 0.000 1.006 173 S CA 0.954 59.085 58.200 -0.115 0.000 0.957 173 S CB -0.471 62.671 63.200 -0.097 0.000 0.773 173 S HN 0.809 nan 8.310 nan 0.000 0.507 174 G N 0.319 108.990 108.800 -0.214 0.000 2.144 174 G HA2 -0.154 3.843 3.960 0.062 0.000 0.218 174 G HA3 -0.154 3.843 3.960 0.062 0.000 0.218 174 G C -0.138 174.529 174.900 -0.389 0.000 0.988 174 G CA 0.156 45.076 45.100 -0.300 0.000 0.659 174 G HN 0.519 nan 8.290 nan 0.000 0.522 175 L N -0.988 120.049 121.223 -0.311 0.000 2.304 175 L HA 0.794 5.171 4.340 0.062 0.000 0.268 175 L C 0.141 176.768 176.870 -0.405 0.000 1.010 175 L CA -1.569 53.121 54.840 -0.250 0.000 0.813 175 L CB 1.163 43.161 42.059 -0.101 0.000 1.315 175 L HN 0.048 nan 8.230 nan 0.000 0.445 176 Y N -0.794 119.310 120.300 -0.327 0.000 2.487 176 Y HA 0.524 5.102 4.550 0.047 0.000 0.337 176 Y C -0.063 175.660 175.900 -0.294 0.000 1.076 176 Y CA -0.524 57.285 58.100 -0.485 0.000 1.115 176 Y CB 2.281 40.107 38.460 -1.057 0.000 1.235 176 Y HN 0.386 nan 8.280 nan 0.000 0.468 177 S N 2.892 118.697 115.700 0.175 0.000 2.548 177 S HA 0.712 5.219 4.470 0.062 0.000 0.276 177 S C -1.604 173.189 174.600 0.322 0.000 1.129 177 S CA -0.758 57.634 58.200 0.321 0.000 0.931 177 S CB 1.542 64.855 63.200 0.188 0.000 1.068 177 S HN 0.523 nan 8.310 nan 0.000 0.480 178 L N -0.181 121.243 121.223 0.336 0.000 2.257 178 L HA 1.023 5.400 4.340 0.062 0.000 0.257 178 L C -0.508 176.467 176.870 0.174 0.000 1.033 178 L CA -0.702 54.281 54.840 0.239 0.000 0.835 178 L CB 1.045 43.255 42.059 0.252 0.000 1.398 178 L HN 0.537 nan 8.230 nan 0.000 0.429 179 S N -0.323 115.482 115.700 0.174 0.000 2.570 179 S HA 0.807 5.314 4.470 0.062 0.000 0.286 179 S C -0.783 173.999 174.600 0.302 0.000 1.099 179 S CA -0.605 57.697 58.200 0.168 0.000 0.913 179 S CB 1.510 64.735 63.200 0.042 0.000 1.085 179 S HN 0.926 nan 8.310 nan 0.000 0.480 180 S N 1.291 117.188 115.700 0.329 0.000 2.756 180 S HA 0.550 5.057 4.470 0.062 0.000 0.303 180 S C -0.925 173.971 174.600 0.494 0.000 1.135 180 S CA -0.604 57.868 58.200 0.454 0.000 1.066 180 S CB 0.871 64.368 63.200 0.495 0.000 1.008 180 S HN 0.814 nan 8.310 nan 0.000 0.482 181 V N 6.015 126.130 119.914 0.334 0.000 2.472 181 V HA 0.794 4.951 4.120 0.062 0.000 0.290 181 V C -0.696 175.316 176.094 -0.137 0.000 1.037 181 V CA -0.296 62.075 62.300 0.119 0.000 0.908 181 V CB 1.661 33.578 31.823 0.156 0.000 0.985 181 V HN 0.740 nan 8.190 nan 0.000 0.454 182 V N 5.058 124.688 119.914 -0.473 0.000 2.532 182 V HA 0.478 4.635 4.120 0.062 0.000 0.295 182 V C 0.366 176.253 176.094 -0.346 0.000 1.041 182 V CA -0.406 61.557 62.300 -0.561 0.000 0.926 182 V CB 1.757 32.997 31.823 -0.971 0.000 0.992 182 V HN 0.971 nan 8.190 nan 0.000 0.457 183 T N 4.445 118.861 114.554 -0.231 0.000 2.749 183 T HA 0.594 4.981 4.350 0.062 0.000 0.287 183 T C -0.202 174.395 174.700 -0.171 0.000 0.970 183 T CA -0.296 61.703 62.100 -0.168 0.000 0.980 183 T CB 1.153 69.970 68.868 -0.085 0.000 0.924 183 T HN 0.781 nan 8.240 nan 0.000 0.456 184 V N 2.010 121.816 119.914 -0.180 0.000 3.074 184 V HA 0.824 4.982 4.120 0.062 0.000 0.314 184 V C -3.048 173.016 176.094 -0.051 0.000 1.117 184 V CA -3.374 58.852 62.300 -0.124 0.000 1.014 184 V CB 1.734 33.422 31.823 -0.225 0.000 1.057 184 V HN 0.439 nan 8.190 nan 0.000 0.438 185 P HA 0.308 nan 4.420 nan 0.000 0.269 185 P C 0.637 177.952 177.300 0.026 0.000 1.209 185 P CA 0.181 63.291 63.100 0.016 0.000 0.776 185 P CB 0.923 32.642 31.700 0.033 0.000 0.876 186 S N 1.472 117.181 115.700 0.016 0.000 2.348 186 S HA -0.170 4.337 4.470 0.062 0.000 0.221 186 S C 1.998 176.621 174.600 0.039 0.000 1.033 186 S CA 1.921 60.135 58.200 0.022 0.000 1.010 186 S CB -1.145 62.062 63.200 0.013 0.000 0.891 186 S HN 0.707 nan 8.310 nan 0.000 0.442 187 S N 2.641 118.360 115.700 0.032 0.000 2.372 187 S HA -0.150 4.358 4.470 0.062 0.000 0.227 187 S C 1.423 176.049 174.600 0.043 0.000 1.044 187 S CA 1.375 59.594 58.200 0.032 0.000 1.050 187 S CB -0.945 62.269 63.200 0.024 0.000 0.901 187 S HN 0.559 nan 8.310 nan 0.000 0.447 188 S N 0.838 116.572 115.700 0.057 0.000 3.811 188 S HA 0.497 5.004 4.470 0.062 0.000 0.205 188 S C 0.610 175.287 174.600 0.129 0.000 1.445 188 S CA -0.555 57.686 58.200 0.069 0.000 1.097 188 S CB -0.284 62.956 63.200 0.068 0.000 1.350 188 S HN 0.508 nan 8.310 nan 0.000 0.471 189 L N 0.146 121.438 121.223 0.116 0.000 2.586 189 L HA 0.351 4.729 4.340 0.062 0.000 0.204 189 L C 2.501 179.440 176.870 0.115 0.000 1.053 189 L CA 0.616 55.561 54.840 0.175 0.000 0.856 189 L CB -0.695 41.441 42.059 0.127 0.000 1.192 189 L HN 0.609 nan 8.230 nan 0.000 0.484 190 G N -0.694 108.146 108.800 0.067 0.000 2.509 190 G HA2 -0.142 3.855 3.960 0.062 0.000 0.218 190 G HA3 -0.142 3.855 3.960 0.062 0.000 0.218 190 G C 1.342 176.252 174.900 0.018 0.000 1.124 190 G CA 1.181 46.306 45.100 0.042 0.000 0.776 190 G HN 0.200 nan 8.290 nan 0.000 0.547 191 T N -0.082 114.478 114.554 0.010 0.000 2.824 191 T HA 0.077 4.464 4.350 0.062 0.000 0.238 191 T C 1.113 175.767 174.700 -0.076 0.000 1.067 191 T CA 0.359 62.447 62.100 -0.021 0.000 1.286 191 T CB -0.175 68.686 68.868 -0.012 0.000 0.980 191 T HN 0.299 nan 8.240 nan 0.000 0.414 192 Q N 1.661 121.381 119.800 -0.133 0.000 2.349 192 Q HA 0.107 4.484 4.340 0.062 0.000 0.287 192 Q C -0.566 175.158 176.000 -0.459 0.000 1.044 192 Q CA 0.628 56.239 55.803 -0.320 0.000 0.918 192 Q CB 0.467 28.932 28.738 -0.454 0.000 1.242 192 Q HN 0.221 nan 8.270 nan 0.000 0.405 193 T N 3.837 118.149 114.554 -0.404 0.000 2.875 193 T HA 0.449 4.836 4.350 0.062 0.000 0.284 193 T C -1.428 173.046 174.700 -0.377 0.000 0.995 193 T CA -0.155 61.776 62.100 -0.280 0.000 1.060 193 T CB 0.257 69.067 68.868 -0.095 0.000 0.967 193 T HN 0.424 nan 8.240 nan 0.000 0.476 194 Y N 3.132 123.507 120.300 0.124 0.000 2.363 194 Y HA 0.553 5.141 4.550 0.063 0.000 0.325 194 Y C -0.061 176.011 175.900 0.287 0.000 0.984 194 Y CA -0.897 57.335 58.100 0.221 0.000 1.248 194 Y CB 0.762 39.338 38.460 0.194 0.000 1.116 194 Y HN 0.419 nan 8.280 nan 0.000 0.470 195 I N 3.974 124.787 120.570 0.405 0.000 2.418 195 I HA 0.390 4.598 4.170 0.062 0.000 0.287 195 I C -0.468 175.634 176.117 -0.024 0.000 1.008 195 I CA -0.899 60.503 61.300 0.169 0.000 1.104 195 I CB 1.226 39.268 38.000 0.070 0.000 1.264 195 I HN 0.643 nan 8.210 nan 0.000 0.438 196 c N 5.127 123.455 118.600 -0.453 0.000 2.341 196 c HA 0.596 5.203 4.570 0.062 0.000 0.338 196 c C -0.386 173.385 174.090 -0.531 0.000 1.257 196 c CA -0.673 55.036 56.329 -1.034 0.000 1.883 196 c CB 0.424 41.858 42.510 -1.793 0.000 2.334 196 c HN 0.753 nan 8.230 nan 0.000 0.524 197 N N 2.846 121.275 118.700 -0.452 0.000 2.392 197 N HA 0.511 5.288 4.740 0.062 0.000 0.283 197 N C -1.381 173.980 175.510 -0.249 0.000 1.003 197 N CA -0.412 52.481 53.050 -0.261 0.000 0.892 197 N CB 2.029 40.418 38.487 -0.164 0.000 1.193 197 N HN 0.624 nan 8.380 nan 0.000 0.487 198 V N 2.126 121.920 119.914 -0.199 0.000 2.340 198 V HA 0.190 4.347 4.120 0.062 0.000 0.277 198 V C -0.056 175.962 176.094 -0.126 0.000 1.017 198 V CA -0.911 61.281 62.300 -0.180 0.000 0.820 198 V CB 0.660 32.359 31.823 -0.206 0.000 1.028 198 V HN 0.727 nan 8.190 nan 0.000 0.436 199 N N 2.563 121.204 118.700 -0.099 0.000 2.472 199 N HA 0.241 5.018 4.740 0.062 0.000 0.277 199 N C -0.278 175.215 175.510 -0.027 0.000 1.081 199 N CA -0.367 52.646 53.050 -0.061 0.000 0.973 199 N CB 0.604 39.054 38.487 -0.061 0.000 1.105 199 N HN 0.759 nan 8.380 nan 0.000 0.470 200 H N 3.716 122.716 119.070 -0.117 0.000 2.675 200 H HA 0.186 4.777 4.556 0.059 0.000 0.258 200 H C 0.131 175.421 175.328 -0.063 0.000 1.271 200 H CA -0.417 55.564 56.048 -0.112 0.000 1.462 200 H CB 0.613 30.300 29.762 -0.125 0.000 1.467 200 H HN 0.709 nan 8.280 nan 0.000 0.501 201 K N 2.410 122.628 120.400 -0.303 0.000 2.089 201 K HA -0.131 4.226 4.320 0.062 0.000 0.210 201 K C -0.975 175.431 176.600 -0.323 0.000 1.048 201 K CA 1.668 57.805 56.287 -0.249 0.000 0.926 201 K CB -0.542 31.855 32.500 -0.171 0.000 0.714 201 K HN 0.450 nan 8.250 nan 0.000 0.448 202 P HA -0.198 nan 4.420 nan 0.000 0.218 202 P C 0.880 178.078 177.300 -0.169 0.000 1.152 202 P CA 1.772 64.641 63.100 -0.386 0.000 0.857 202 P CB 0.047 31.433 31.700 -0.525 0.000 0.787 203 S N -3.896 111.733 115.700 -0.119 0.000 2.663 203 S HA 0.135 4.642 4.470 0.062 0.000 0.243 203 S C 0.386 175.002 174.600 0.027 0.000 1.009 203 S CA -0.574 57.663 58.200 0.063 0.000 0.988 203 S CB -1.151 62.189 63.200 0.232 0.000 0.896 203 S HN 0.067 nan 8.310 nan 0.000 0.502 204 N N 1.552 120.230 118.700 -0.038 0.000 2.684 204 N HA -0.132 4.645 4.740 0.062 0.000 0.284 204 N C -1.280 174.231 175.510 0.001 0.000 1.067 204 N CA 1.010 54.042 53.050 -0.029 0.000 0.791 204 N CB -0.580 37.892 38.487 -0.024 0.000 0.934 204 N HN 0.445 nan 8.380 nan 0.000 0.566 205 T N 2.445 117.009 114.554 0.017 0.000 2.847 205 T HA 0.314 4.701 4.350 0.062 0.000 0.291 205 T C -0.466 174.229 174.700 -0.008 0.000 0.998 205 T CA -0.598 61.514 62.100 0.021 0.000 0.967 205 T CB 1.324 70.228 68.868 0.061 0.000 0.954 205 T HN 0.092 nan 8.240 nan 0.000 0.441 206 K N 2.635 123.018 120.400 -0.028 0.000 2.270 206 K HA 0.791 5.148 4.320 0.062 0.000 0.255 206 K C -1.182 175.381 176.600 -0.062 0.000 0.936 206 K CA -0.939 55.318 56.287 -0.050 0.000 0.809 206 K CB 2.634 35.106 32.500 -0.047 0.000 1.131 206 K HN 0.246 nan 8.250 nan 0.000 0.427 207 V N 2.284 122.144 119.914 -0.089 0.000 2.709 207 V HA 0.256 4.413 4.120 0.062 0.000 0.308 207 V C -1.177 174.845 176.094 -0.120 0.000 1.062 207 V CA -0.954 61.285 62.300 -0.101 0.000 0.901 207 V CB 2.278 34.025 31.823 -0.126 0.000 1.003 207 V HN 0.728 nan 8.190 nan 0.000 0.425 208 D N 3.337 123.677 120.400 -0.100 0.000 2.391 208 D HA 0.588 5.265 4.640 0.062 0.000 0.245 208 D C -0.609 175.635 176.300 -0.093 0.000 1.069 208 D CA -0.596 53.342 54.000 -0.104 0.000 0.831 208 D CB 2.387 43.146 40.800 -0.069 0.000 1.204 208 D HN 0.250 nan 8.370 nan 0.000 0.503 209 K N 1.431 121.764 120.400 -0.112 0.000 2.579 209 K HA 0.232 4.589 4.320 0.062 0.000 0.250 209 K C -0.764 175.828 176.600 -0.013 0.000 0.952 209 K CA -0.855 55.391 56.287 -0.069 0.000 0.857 209 K CB 1.338 33.780 32.500 -0.097 0.000 1.123 209 K HN -0.015 nan 8.250 nan 0.000 0.433 210 K N 2.522 122.942 120.400 0.033 0.000 2.383 210 K HA 0.186 4.544 4.320 0.062 0.000 0.286 210 K C -0.977 175.701 176.600 0.130 0.000 1.051 210 K CA -0.169 56.172 56.287 0.091 0.000 0.974 210 K CB 0.557 33.099 32.500 0.070 0.000 0.968 210 K HN 0.289 nan 8.250 nan 0.000 0.475 211 V N 5.986 126.028 119.914 0.212 0.000 2.320 211 V HA 0.178 4.335 4.120 0.062 0.000 0.265 211 V C 0.009 176.216 176.094 0.188 0.000 1.048 211 V CA -0.475 61.953 62.300 0.213 0.000 0.865 211 V CB 0.325 32.319 31.823 0.285 0.000 1.043 211 V HN 0.754 nan 8.190 nan 0.000 0.474 212 E N 6.135 126.415 120.200 0.134 0.000 2.197 212 E HA 0.357 4.745 4.350 0.062 0.000 0.281 212 E C -2.365 174.291 176.600 0.092 0.000 0.995 212 E CA -1.829 54.637 56.400 0.110 0.000 0.808 212 E CB 1.350 31.100 29.700 0.083 0.000 1.093 212 E HN 0.454 nan 8.360 nan 0.000 0.394 213 P HA -0.124 nan 4.420 nan 0.000 0.266 213 P C -0.453 176.878 177.300 0.052 0.000 1.186 213 P CA 0.411 63.549 63.100 0.064 0.000 0.767 213 P CB 0.420 32.157 31.700 0.061 0.000 0.820 214 K N 0.568 120.993 120.400 0.041 0.000 2.148 214 K HA 0.812 5.169 4.320 0.062 0.000 0.239 214 K C -0.146 176.471 176.600 0.027 0.000 1.018 214 K CA -0.669 55.639 56.287 0.034 0.000 0.923 214 K CB 1.134 33.651 32.500 0.029 0.000 1.117 214 K HN 0.384 nan 8.250 nan 0.000 0.477 215 S N 0.000 115.714 115.700 0.023 0.000 2.498 215 S HA 0.000 4.507 4.470 0.062 0.000 0.327 215 S CA 0.000 58.211 58.200 0.018 0.000 1.107 215 S CB 0.000 63.212 63.200 0.020 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517