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 1kuu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.510 176.300 0.350 0.000 1.140 1 M CA 0.000 55.474 55.300 0.290 0.000 0.988 1 M CB 0.000 32.740 32.600 0.233 0.000 1.302 2 Y N 2.601 123.005 120.300 0.173 0.000 2.518 2 Y HA 0.537 5.070 4.550 -0.029 0.000 0.344 2 Y C 0.561 176.574 175.900 0.189 0.000 0.982 2 Y CA -0.332 57.895 58.100 0.210 0.000 1.234 2 Y CB 0.431 39.025 38.460 0.222 0.000 1.114 2 Y HN 0.187 nan 8.280 nan 0.000 0.515 3 L N 5.451 126.546 121.223 -0.213 0.000 2.567 3 L HA 0.279 4.600 4.340 -0.031 0.000 0.225 3 L C 1.510 178.152 176.870 -0.381 0.000 1.119 3 L CA 0.455 55.132 54.840 -0.273 0.000 0.871 3 L CB -0.732 41.109 42.059 -0.363 0.000 1.036 3 L HN 0.973 nan 8.230 nan 0.000 0.459 4 G N 1.294 109.688 108.800 -0.676 0.000 2.509 4 G HA2 -0.256 3.686 3.960 -0.031 0.000 0.259 4 G HA3 -0.256 3.686 3.960 -0.031 0.000 0.259 4 G C -0.227 174.524 174.900 -0.247 0.000 1.169 4 G CA -0.398 44.425 45.100 -0.460 0.000 0.953 4 G HN 0.228 nan 8.290 nan 0.000 0.563 5 R N 0.544 120.900 120.500 -0.239 0.000 2.441 5 R HA 0.713 5.035 4.340 -0.031 0.000 0.284 5 R C 0.274 176.464 176.300 -0.183 0.000 1.070 5 R CA -0.302 55.686 56.100 -0.187 0.000 1.047 5 R CB 0.004 30.276 30.300 -0.048 0.000 1.016 5 R HN 0.650 nan 8.270 nan 0.000 0.477 6 I N 2.547 122.987 120.570 -0.216 0.000 2.828 6 I HA 0.502 4.654 4.170 -0.031 0.000 0.302 6 I C -0.708 175.403 176.117 -0.010 0.000 1.101 6 I CA -1.486 59.793 61.300 -0.035 0.000 1.031 6 I CB 1.954 40.001 38.000 0.080 0.000 1.231 6 I HN 0.422 nan 8.210 nan 0.000 0.427 7 L N 2.687 124.016 121.223 0.177 0.000 2.434 7 L HA 1.064 5.386 4.340 -0.031 0.000 0.260 7 L C -1.066 175.951 176.870 0.245 0.000 0.983 7 L CA -0.544 54.434 54.840 0.229 0.000 0.820 7 L CB 1.875 44.108 42.059 0.289 0.000 1.361 7 L HN 0.660 nan 8.230 nan 0.000 0.410 8 A N 1.529 124.454 122.820 0.175 0.000 2.454 8 A HA 0.964 5.266 4.320 -0.031 0.000 0.302 8 A C -1.367 176.199 177.584 -0.030 0.000 1.079 8 A CA -0.429 51.702 52.037 0.157 0.000 0.731 8 A CB 2.146 21.208 19.000 0.103 0.000 1.299 8 A HN 1.747 nan 8.150 nan 0.000 0.413 9 V N 0.467 120.280 119.914 -0.167 0.000 3.048 9 V HA 0.929 5.031 4.120 -0.031 0.000 0.303 9 V C -0.054 175.660 176.094 -0.634 0.000 1.214 9 V CA 0.875 62.870 62.300 -0.509 0.000 0.984 9 V CB 1.915 33.587 31.823 -0.253 0.000 1.054 9 V HN 2.548 nan 8.190 nan 0.000 0.430 10 G N 5.154 113.351 108.800 -1.006 0.000 2.345 10 G HA2 0.377 4.319 3.960 -0.031 0.000 0.285 10 G HA3 0.377 4.319 3.960 -0.031 0.000 0.285 10 G C -1.763 172.857 174.900 -0.466 0.000 1.297 10 G CA -0.850 43.922 45.100 -0.546 0.000 0.875 10 G HN 0.840 nan 8.290 nan 0.000 0.506 11 R N 0.080 120.543 120.500 -0.062 0.000 2.750 11 R HA 0.610 4.932 4.340 -0.031 0.000 0.281 11 R C -0.824 175.600 176.300 0.206 0.000 0.972 11 R CA -0.995 55.139 56.100 0.057 0.000 0.912 11 R CB 2.023 32.312 30.300 -0.018 0.000 1.187 11 R HN 0.522 nan 8.270 nan 0.000 0.464 12 N N -0.668 118.168 118.700 0.228 0.000 2.906 12 N HA 0.167 4.889 4.740 -0.031 0.000 0.327 12 N C 0.634 176.225 175.510 0.134 0.000 1.344 12 N CA -0.462 52.716 53.050 0.213 0.000 0.823 12 N CB 1.222 39.876 38.487 0.279 0.000 1.351 12 N HN 0.555 nan 8.380 nan 0.000 0.604 13 S N -0.709 115.060 115.700 0.115 0.000 2.527 13 S HA 0.089 4.541 4.470 -0.031 0.000 0.222 13 S C 0.699 175.358 174.600 0.099 0.000 0.985 13 S CA 0.443 58.691 58.200 0.079 0.000 0.921 13 S CB -0.091 63.142 63.200 0.055 0.000 0.772 13 S HN 0.392 nan 8.310 nan 0.000 0.529 14 N N 1.497 120.302 118.700 0.175 0.000 2.356 14 N HA 0.341 5.063 4.740 -0.031 0.000 0.178 14 N C 0.926 176.640 175.510 0.341 0.000 1.075 14 N CA 0.905 54.109 53.050 0.256 0.000 0.889 14 N CB 0.933 39.588 38.487 0.280 0.000 0.999 14 N HN 0.611 nan 8.380 nan 0.000 0.464 15 G N -0.055 108.855 108.800 0.184 0.000 2.350 15 G HA2 0.127 4.068 3.960 -0.031 0.000 0.276 15 G HA3 0.127 4.068 3.960 -0.031 0.000 0.276 15 G C -1.495 173.209 174.900 -0.327 0.000 1.313 15 G CA -0.240 44.746 45.100 -0.191 0.000 0.903 15 G HN 0.194 nan 8.290 nan 0.000 0.490 16 S N -0.894 114.458 115.700 -0.580 0.000 2.681 16 S HA 0.965 5.417 4.470 -0.031 0.000 0.299 16 S C -0.521 173.884 174.600 -0.325 0.000 1.113 16 S CA 0.051 58.047 58.200 -0.340 0.000 1.013 16 S CB 1.895 64.950 63.200 -0.242 0.000 1.076 16 S HN 2.107 nan 8.310 nan 0.000 0.534 17 F N -2.122 117.800 119.950 -0.047 0.000 2.817 17 F HA 0.841 5.351 4.527 -0.028 0.000 0.317 17 F C -1.878 173.983 175.800 0.102 0.000 1.168 17 F CA -1.266 56.820 58.000 0.144 0.000 0.911 17 F CB 1.054 40.159 39.000 0.174 0.000 1.337 17 F HN 0.599 nan 8.300 nan 0.000 0.464 18 V N 1.269 121.341 119.914 0.262 0.000 2.777 18 V HA 0.875 4.976 4.120 -0.031 0.000 0.306 18 V C -1.246 175.008 176.094 0.266 0.000 1.112 18 V CA -0.161 62.178 62.300 0.065 0.000 0.917 18 V CB 1.599 33.361 31.823 -0.103 0.000 1.018 18 V HN 1.463 nan 8.190 nan 0.000 0.426 19 A N 5.161 128.115 122.820 0.222 0.000 2.414 19 A HA 0.911 5.212 4.320 -0.031 0.000 0.306 19 A C -2.029 175.696 177.584 0.235 0.000 1.054 19 A CA -0.495 51.681 52.037 0.231 0.000 0.724 19 A CB 1.743 20.866 19.000 0.206 0.000 1.267 19 A HN 1.108 nan 8.150 nan 0.000 0.418 20 Y N 1.095 121.443 120.300 0.080 0.000 2.492 20 Y HA 0.726 5.258 4.550 -0.030 0.000 0.346 20 Y C -0.369 175.570 175.900 0.066 0.000 0.997 20 Y CA -0.708 57.433 58.100 0.067 0.000 1.025 20 Y CB 1.730 40.228 38.460 0.062 0.000 1.263 20 Y HN 0.839 nan 8.280 nan 0.000 0.454 21 R N 4.828 124.907 120.500 -0.702 0.000 2.564 21 R HA 0.675 4.997 4.340 -0.031 0.000 0.284 21 R C -2.286 173.689 176.300 -0.541 0.000 1.031 21 R CA -0.699 55.135 56.100 -0.444 0.000 0.904 21 R CB 1.669 31.859 30.300 -0.183 0.000 1.199 21 R HN 0.571 nan 8.270 nan 0.000 0.443 22 V N 3.334 123.098 119.914 -0.249 0.000 2.406 22 V HA 0.341 4.443 4.120 -0.031 0.000 0.272 22 V C -0.277 175.845 176.094 0.046 0.000 1.043 22 V CA -0.187 62.073 62.300 -0.066 0.000 0.915 22 V CB 1.496 33.372 31.823 0.089 0.000 0.988 22 V HN 0.757 nan 8.190 nan 0.000 0.466 23 S N 3.535 119.293 115.700 0.096 0.000 2.502 23 S HA 0.752 5.204 4.470 -0.031 0.000 0.304 23 S C -0.355 174.471 174.600 0.377 0.000 1.097 23 S CA -0.504 57.845 58.200 0.247 0.000 1.045 23 S CB 1.716 65.051 63.200 0.224 0.000 1.019 23 S HN 0.811 nan 8.310 nan 0.000 0.481 24 S N 1.590 117.535 115.700 0.408 0.000 2.547 24 S HA 0.532 4.984 4.470 -0.031 0.000 0.270 24 S C -0.062 174.562 174.600 0.040 0.000 1.150 24 S CA -0.696 57.701 58.200 0.328 0.000 0.850 24 S CB 1.294 64.663 63.200 0.282 0.000 1.118 24 S HN 0.694 nan 8.310 nan 0.000 0.461 25 R N 1.052 121.468 120.500 -0.140 0.000 2.225 25 R HA 0.277 4.599 4.340 -0.031 0.000 0.194 25 R C 1.717 177.904 176.300 -0.188 0.000 0.949 25 R CA 0.542 56.413 56.100 -0.381 0.000 1.088 25 R CB -0.227 29.715 30.300 -0.596 0.000 1.106 25 R HN 0.507 nan 8.270 nan 0.000 0.566 26 S N 0.041 115.687 115.700 -0.090 0.000 2.458 26 S HA 0.150 4.602 4.470 -0.031 0.000 0.223 26 S C -0.129 174.155 174.600 -0.527 0.000 1.019 26 S CA 0.692 58.745 58.200 -0.245 0.000 0.937 26 S CB 0.288 63.415 63.200 -0.122 0.000 0.788 26 S HN 0.071 nan 8.310 nan 0.000 0.511 27 F N 0.912 120.873 119.950 0.019 0.000 2.622 27 F HA 0.395 4.905 4.527 -0.029 0.000 0.338 27 F C -2.453 173.347 175.800 0.001 0.000 1.334 27 F CA -1.952 56.053 58.000 0.007 0.000 1.179 27 F CB 1.347 40.373 39.000 0.044 0.000 1.471 27 F HN -0.029 nan 8.300 nan 0.000 0.576 28 P HA -0.013 nan 4.420 nan 0.000 0.236 28 P C -0.221 177.089 177.300 0.017 0.000 1.177 28 P CA 0.832 63.961 63.100 0.048 0.000 0.773 28 P CB 0.142 31.849 31.700 0.012 0.000 0.878 29 N N 0.737 119.410 118.700 -0.046 0.000 3.303 29 N HA 0.182 4.904 4.740 -0.031 0.000 0.304 29 N C -0.014 175.493 175.510 -0.006 0.000 1.302 29 N CA -0.167 52.808 53.050 -0.125 0.000 1.213 29 N CB -0.039 38.096 38.487 -0.586 0.000 1.481 29 N HN 0.055 nan 8.380 nan 0.000 0.546 30 R N -0.375 120.151 120.500 0.043 0.000 2.774 30 R HA 0.524 4.846 4.340 -0.031 0.000 0.272 30 R C -0.855 175.471 176.300 0.044 0.000 1.000 30 R CA -0.676 55.454 56.100 0.051 0.000 0.906 30 R CB 2.288 32.622 30.300 0.057 0.000 1.227 30 R HN 0.056 nan 8.270 nan 0.000 0.468 31 T N -0.532 114.039 114.554 0.028 0.000 2.812 31 T HA 0.434 4.766 4.350 -0.031 0.000 0.294 31 T C -1.302 173.402 174.700 0.007 0.000 1.159 31 T CA -0.539 61.577 62.100 0.027 0.000 1.008 31 T CB 1.761 70.648 68.868 0.032 0.000 1.289 31 T HN 0.638 nan 8.240 nan 0.000 0.514 32 T N 0.401 114.965 114.554 0.017 0.000 2.756 32 T HA 0.598 4.930 4.350 -0.031 0.000 0.290 32 T C -0.171 174.533 174.700 0.005 0.000 0.985 32 T CA -0.659 61.446 62.100 0.008 0.000 0.955 32 T CB 1.068 69.960 68.868 0.041 0.000 0.930 32 T HN 0.493 nan 8.240 nan 0.000 0.451 33 S N 4.450 120.142 115.700 -0.014 0.000 2.422 33 S HA 0.452 4.904 4.470 -0.031 0.000 0.298 33 S C 0.071 174.667 174.600 -0.007 0.000 1.118 33 S CA -1.023 57.173 58.200 -0.007 0.000 1.083 33 S CB -0.139 63.052 63.200 -0.015 0.000 0.971 33 S HN 0.823 nan 8.310 nan 0.000 0.478 34 I N 4.973 125.547 120.570 0.007 0.000 2.519 34 I HA 0.371 4.523 4.170 -0.031 0.000 0.287 34 I C -0.138 175.984 176.117 0.008 0.000 1.047 34 I CA 0.041 61.348 61.300 0.012 0.000 1.381 34 I CB 0.594 38.610 38.000 0.027 0.000 1.417 34 I HN 0.766 nan 8.210 nan 0.000 0.540 35 Q N 4.041 123.844 119.800 0.006 0.000 2.943 35 Q HA 0.302 4.624 4.340 -0.031 0.000 0.341 35 Q C -1.395 174.611 176.000 0.010 0.000 0.858 35 Q CA -0.962 54.844 55.803 0.005 0.000 0.804 35 Q CB 0.844 29.579 28.738 -0.006 0.000 1.399 35 Q HN 0.512 nan 8.270 nan 0.000 0.511 36 E N 1.788 121.993 120.200 0.008 0.000 2.238 36 E HA 0.051 4.383 4.350 -0.031 0.000 0.264 36 E C -0.968 175.636 176.600 0.007 0.000 1.136 36 E CA 0.332 56.740 56.400 0.013 0.000 0.929 36 E CB -0.196 29.510 29.700 0.011 0.000 1.010 36 E HN 0.430 nan 8.360 nan 0.000 0.440 37 E N 1.619 121.828 120.200 0.015 0.000 2.440 37 E HA -0.326 4.005 4.350 -0.031 0.000 0.246 37 E C -0.189 176.393 176.600 -0.029 0.000 1.165 37 E CA 0.668 57.068 56.400 -0.000 0.000 0.726 37 E CB -0.949 28.751 29.700 -0.001 0.000 1.271 37 E HN 0.509 nan 8.360 nan 0.000 0.397 38 R N -0.547 119.938 120.500 -0.024 0.000 2.736 38 R HA 0.363 4.685 4.340 -0.031 0.000 0.250 38 R C -2.045 174.234 176.300 -0.035 0.000 1.098 38 R CA -0.525 55.549 56.100 -0.043 0.000 0.978 38 R CB 1.444 31.718 30.300 -0.043 0.000 1.263 38 R HN -0.033 nan 8.270 nan 0.000 0.460 39 V N 3.071 122.955 119.914 -0.050 0.000 2.444 39 V HA 0.702 4.803 4.120 -0.031 0.000 0.294 39 V C -0.021 176.026 176.094 -0.079 0.000 1.022 39 V CA -0.550 61.725 62.300 -0.042 0.000 0.850 39 V CB 1.321 33.134 31.823 -0.016 0.000 0.992 39 V HN 0.875 nan 8.190 nan 0.000 0.426 40 A N 4.505 127.275 122.820 -0.083 0.000 2.306 40 A HA 0.860 5.161 4.320 -0.031 0.000 0.330 40 A C -0.592 176.888 177.584 -0.173 0.000 1.146 40 A CA -0.584 51.369 52.037 -0.140 0.000 0.827 40 A CB 1.572 20.504 19.000 -0.113 0.000 1.178 40 A HN 0.643 nan 8.150 nan 0.000 0.490 41 V N 2.764 122.479 119.914 -0.332 0.000 2.350 41 V HA 0.492 4.594 4.120 -0.031 0.000 0.276 41 V C 0.015 175.936 176.094 -0.289 0.000 1.028 41 V CA -0.151 61.949 62.300 -0.334 0.000 0.860 41 V CB 0.683 32.138 31.823 -0.614 0.000 0.990 41 V HN 0.958 nan 8.190 nan 0.000 0.453 42 V N 3.966 123.796 119.914 -0.140 0.000 3.040 42 V HA 0.780 4.881 4.120 -0.031 0.000 0.312 42 V C -2.917 173.163 176.094 -0.023 0.000 1.115 42 V CA -3.048 59.199 62.300 -0.088 0.000 0.998 42 V CB 2.231 34.021 31.823 -0.056 0.000 1.042 42 V HN 0.579 nan 8.190 nan 0.000 0.433 43 P HA 0.272 nan 4.420 nan 0.000 0.271 43 P C -0.233 177.127 177.300 0.101 0.000 1.218 43 P CA 0.007 63.154 63.100 0.078 0.000 0.780 43 P CB 0.690 32.457 31.700 0.113 0.000 0.901 44 V N 2.453 122.455 119.914 0.146 0.000 3.185 44 V HA 0.004 4.106 4.120 -0.031 0.000 0.305 44 V C 0.868 177.069 176.094 0.178 0.000 1.090 44 V CA -0.357 62.036 62.300 0.155 0.000 1.107 44 V CB -0.132 31.796 31.823 0.175 0.000 1.061 44 V HN 0.675 nan 8.190 nan 0.000 0.480 45 E N 2.259 122.526 120.200 0.112 0.000 2.868 45 E HA 0.143 4.475 4.350 -0.031 0.000 0.246 45 E C 0.988 177.597 176.600 0.015 0.000 0.962 45 E CA 0.586 57.023 56.400 0.061 0.000 0.955 45 E CB -0.564 29.162 29.700 0.043 0.000 0.903 45 E HN 1.121 nan 8.360 nan 0.000 0.524 46 G N 3.687 112.471 108.800 -0.026 0.000 2.234 46 G HA2 -0.291 3.651 3.960 -0.031 0.000 0.235 46 G HA3 -0.291 3.651 3.960 -0.031 0.000 0.235 46 G C 0.526 175.292 174.900 -0.224 0.000 0.997 46 G CA 0.200 45.215 45.100 -0.142 0.000 0.623 46 G HN 0.751 nan 8.290 nan 0.000 0.514 47 H N 0.731 119.844 119.070 0.072 0.000 2.505 47 H HA 0.275 4.813 4.556 -0.031 0.000 0.289 47 H C 1.794 177.188 175.328 0.110 0.000 1.052 47 H CA 0.697 56.803 56.048 0.097 0.000 1.156 47 H CB 0.417 30.243 29.762 0.106 0.000 1.507 47 H HN 0.578 nan 8.280 nan 0.000 0.548 48 E N 0.590 120.888 120.200 0.163 0.000 2.401 48 E HA -0.088 4.244 4.350 -0.031 0.000 0.199 48 E C 1.798 178.546 176.600 0.246 0.000 1.023 48 E CA 0.501 56.997 56.400 0.161 0.000 0.859 48 E CB 0.108 29.885 29.700 0.128 0.000 0.780 48 E HN 0.319 nan 8.360 nan 0.000 0.523 49 R N 0.392 121.049 120.500 0.263 0.000 2.276 49 R HA -0.023 4.298 4.340 -0.031 0.000 0.196 49 R C 0.781 177.309 176.300 0.380 0.000 0.961 49 R CA 0.515 56.846 56.100 0.384 0.000 1.024 49 R CB 0.190 30.610 30.300 0.201 0.000 0.940 49 R HN 0.165 nan 8.270 nan 0.000 0.480 50 D N 0.538 121.101 120.400 0.272 0.000 2.265 50 D HA -0.114 4.508 4.640 -0.031 0.000 0.208 50 D C 1.674 178.023 176.300 0.082 0.000 0.977 50 D CA 0.927 55.074 54.000 0.244 0.000 0.871 50 D CB 0.070 41.049 40.800 0.299 0.000 0.925 50 D HN 0.023 nan 8.370 nan 0.000 0.485 51 V N 0.109 120.005 119.914 -0.030 0.000 2.970 51 V HA -0.140 3.962 4.120 -0.031 0.000 0.260 51 V C 1.562 177.432 176.094 -0.373 0.000 1.100 51 V CA 0.905 63.045 62.300 -0.267 0.000 1.122 51 V CB -0.648 30.926 31.823 -0.414 0.000 0.721 51 V HN 0.103 nan 8.190 nan 0.000 0.483 52 F N 0.720 120.666 119.950 -0.006 0.000 2.789 52 F HA 0.102 4.612 4.527 -0.029 0.000 0.300 52 F C 2.322 178.119 175.800 -0.006 0.000 1.132 52 F CA 0.519 58.512 58.000 -0.011 0.000 1.404 52 F CB -0.157 38.845 39.000 0.004 0.000 1.114 52 F HN 0.164 nan 8.300 nan 0.000 0.584 53 R N -0.767 119.817 120.500 0.141 0.000 2.191 53 R HA 0.143 4.464 4.340 -0.031 0.000 0.196 53 R C 0.156 176.481 176.300 0.042 0.000 0.991 53 R CA 0.341 56.511 56.100 0.118 0.000 1.075 53 R CB -0.070 30.338 30.300 0.180 0.000 1.040 53 R HN 0.000 nan 8.270 nan 0.000 0.526 54 N N 1.995 120.666 118.700 -0.048 0.000 2.617 54 N HA 0.200 4.922 4.740 -0.031 0.000 0.263 54 N C -2.216 173.146 175.510 -0.247 0.000 1.074 54 N CA -1.963 50.996 53.050 -0.151 0.000 0.841 54 N CB 2.076 40.382 38.487 -0.301 0.000 1.221 54 N HN -0.014 nan 8.380 nan 0.000 0.529 55 P HA -0.020 nan 4.420 nan 0.000 0.242 55 P C 0.174 177.246 177.300 -0.379 0.000 1.197 55 P CA 0.649 63.508 63.100 -0.402 0.000 0.765 55 P CB -0.102 31.315 31.700 -0.473 0.000 0.936 56 Y N -0.198 120.065 120.300 -0.061 0.000 2.458 56 Y HA 0.225 4.755 4.550 -0.033 0.000 0.256 56 Y C 2.295 178.246 175.900 0.084 0.000 1.159 56 Y CA -0.430 57.659 58.100 -0.019 0.000 1.261 56 Y CB -0.191 38.248 38.460 -0.036 0.000 1.119 56 Y HN -0.106 nan 8.280 nan 0.000 0.524 57 I N -2.321 118.313 120.570 0.106 0.000 3.419 57 I HA 0.360 4.512 4.170 -0.031 0.000 0.286 57 I C 0.791 176.958 176.117 0.083 0.000 1.268 57 I CA -0.049 61.308 61.300 0.096 0.000 1.414 57 I CB 0.104 37.961 38.000 -0.238 0.000 1.074 57 I HN -0.026 nan 8.210 nan 0.000 0.457 58 A N 1.520 124.390 122.820 0.083 0.000 2.318 58 A HA 0.782 5.083 4.320 -0.031 0.000 0.317 58 A C -0.954 176.663 177.584 0.056 0.000 1.159 58 A CA -0.358 51.630 52.037 -0.082 0.000 0.799 58 A CB 0.524 19.459 19.000 -0.108 0.000 1.194 58 A HN 0.520 nan 8.150 nan 0.000 0.479 59 Y N -1.171 119.092 120.300 -0.062 0.000 2.841 59 Y HA 0.380 4.913 4.550 -0.028 0.000 0.373 59 Y C -1.068 174.767 175.900 -0.108 0.000 1.170 59 Y CA -1.401 56.648 58.100 -0.084 0.000 1.196 59 Y CB 0.219 38.629 38.460 -0.083 0.000 1.433 59 Y HN 0.551 nan 8.280 nan 0.000 0.479 60 N N 0.438 119.152 118.700 0.022 0.000 2.458 60 N HA 0.403 5.124 4.740 -0.031 0.000 0.270 60 N C 0.287 175.777 175.510 -0.034 0.000 1.102 60 N CA -0.125 52.886 53.050 -0.066 0.000 0.967 60 N CB 1.075 39.523 38.487 -0.065 0.000 1.078 60 N HN 0.846 nan 8.380 nan 0.000 0.471 61 C N 1.716 120.921 119.300 -0.158 0.000 2.735 61 C HA 0.470 4.912 4.460 -0.031 0.000 0.271 61 C C 0.481 175.282 174.990 -0.315 0.000 1.281 61 C CA -0.505 58.309 59.018 -0.341 0.000 1.719 61 C CB -0.924 26.440 27.740 -0.627 0.000 2.024 61 C HN 0.556 nan 8.230 nan 0.000 0.566 62 I N 1.312 121.768 120.570 -0.190 0.000 2.607 62 I HA 0.498 4.650 4.170 -0.031 0.000 0.290 62 I C -0.976 175.056 176.117 -0.142 0.000 1.129 62 I CA -0.418 60.786 61.300 -0.161 0.000 1.042 62 I CB 1.621 39.556 38.000 -0.107 0.000 1.242 62 I HN 0.050 nan 8.210 nan 0.000 0.421 63 R N 5.808 126.209 120.500 -0.165 0.000 2.686 63 R HA 0.622 4.943 4.340 -0.031 0.000 0.286 63 R C -1.295 174.889 176.300 -0.195 0.000 0.969 63 R CA -0.935 55.078 56.100 -0.145 0.000 0.898 63 R CB 2.849 33.074 30.300 -0.126 0.000 1.183 63 R HN 0.413 nan 8.270 nan 0.000 0.456 64 I N 4.010 124.483 120.570 -0.162 0.000 2.382 64 I HA 0.241 4.392 4.170 -0.031 0.000 0.286 64 I C 0.085 176.134 176.117 -0.114 0.000 1.002 64 I CA -0.808 60.369 61.300 -0.205 0.000 1.135 64 I CB 1.616 39.536 38.000 -0.133 0.000 1.288 64 I HN 0.253 nan 8.210 nan 0.000 0.448 65 V N 3.829 123.673 119.914 -0.116 0.000 2.325 65 V HA 0.897 4.999 4.120 -0.031 0.000 0.280 65 V C 0.649 176.738 176.094 -0.009 0.000 1.016 65 V CA 0.010 62.280 62.300 -0.051 0.000 0.818 65 V CB 0.457 32.246 31.823 -0.056 0.000 1.019 65 V HN 1.035 nan 8.190 nan 0.000 0.434 66 G N 5.251 114.070 108.800 0.032 0.000 2.591 66 G HA2 -0.363 3.579 3.960 -0.031 0.000 0.298 66 G HA3 -0.363 3.579 3.960 -0.031 0.000 0.298 66 G C 0.556 175.547 174.900 0.153 0.000 1.195 66 G CA 0.870 46.013 45.100 0.072 0.000 0.989 66 G HN 1.341 nan 8.290 nan 0.000 0.551 67 D N 0.883 121.378 120.400 0.158 0.000 2.328 67 D HA 0.198 4.819 4.640 -0.031 0.000 0.226 67 D C 0.818 177.343 176.300 0.375 0.000 1.066 67 D CA 1.221 55.383 54.000 0.271 0.000 0.861 67 D CB -0.259 40.632 40.800 0.153 0.000 0.912 67 D HN 0.436 nan 8.370 nan 0.000 0.521 68 T N 0.495 115.135 114.554 0.143 0.000 2.823 68 T HA 0.654 4.985 4.350 -0.031 0.000 0.279 68 T C -0.452 174.019 174.700 -0.381 0.000 0.998 68 T CA -0.678 61.410 62.100 -0.020 0.000 0.994 68 T CB 1.886 70.735 68.868 -0.032 0.000 0.960 68 T HN 0.226 nan 8.240 nan 0.000 0.448 69 A N 2.777 125.212 122.820 -0.642 0.000 2.304 69 A HA 0.768 5.070 4.320 -0.031 0.000 0.323 69 A C -0.534 176.780 177.584 -0.449 0.000 1.195 69 A CA -0.602 50.901 52.037 -0.890 0.000 0.826 69 A CB 0.702 18.688 19.000 -1.690 0.000 1.184 69 A HN 0.679 nan 8.150 nan 0.000 0.496 70 V N 2.594 122.307 119.914 -0.335 0.000 2.555 70 V HA 0.681 4.782 4.120 -0.031 0.000 0.302 70 V C -0.399 175.574 176.094 -0.202 0.000 1.038 70 V CA -0.569 61.601 62.300 -0.216 0.000 0.887 70 V CB 1.491 33.215 31.823 -0.166 0.000 0.991 70 V HN 0.840 nan 8.190 nan 0.000 0.434 71 V N 4.070 123.887 119.914 -0.162 0.000 2.841 71 V HA 0.990 5.091 4.120 -0.031 0.000 0.310 71 V C -0.519 175.478 176.094 -0.162 0.000 1.090 71 V CA 0.423 62.625 62.300 -0.163 0.000 0.930 71 V CB 2.422 34.198 31.823 -0.078 0.000 1.014 71 V HN 1.272 nan 8.190 nan 0.000 0.425 72 S N 3.701 119.226 115.700 -0.292 0.000 2.615 72 S HA 0.357 4.809 4.470 -0.031 0.000 0.268 72 S C -0.333 173.995 174.600 -0.453 0.000 1.146 72 S CA -0.160 57.867 58.200 -0.289 0.000 0.818 72 S CB 1.488 64.396 63.200 -0.486 0.000 1.111 72 S HN 1.127 nan 8.310 nan 0.000 0.465 73 N N 0.715 119.290 118.700 -0.209 0.000 2.313 73 N HA 0.340 5.061 4.740 -0.031 0.000 0.207 73 N C 0.469 175.504 175.510 -0.792 0.000 1.141 73 N CA 0.444 53.391 53.050 -0.173 0.000 0.830 73 N CB 0.351 38.897 38.487 0.098 0.000 1.008 73 N HN 1.043 nan 8.380 nan 0.000 0.481 74 G N -0.661 107.567 108.800 -0.955 0.000 2.619 74 G HA2 0.252 4.194 3.960 -0.031 0.000 0.305 74 G HA3 0.252 4.194 3.960 -0.031 0.000 0.305 74 G C 0.139 174.726 174.900 -0.521 0.000 1.330 74 G CA -0.052 44.506 45.100 -0.904 0.000 0.789 74 G HN 0.091 nan 8.290 nan 0.000 0.487 75 S N -0.241 115.382 115.700 -0.128 0.000 2.500 75 S HA -0.161 4.291 4.470 -0.031 0.000 0.239 75 S C 1.706 176.278 174.600 -0.046 0.000 0.989 75 S CA 1.830 60.018 58.200 -0.020 0.000 0.951 75 S CB -0.679 62.550 63.200 0.048 0.000 0.759 75 S HN 0.836 nan 8.310 nan 0.000 0.523 76 H N 0.032 119.053 119.070 -0.081 0.000 2.563 76 H HA 0.111 4.649 4.556 -0.030 0.000 0.272 76 H C 1.376 176.658 175.328 -0.077 0.000 1.005 76 H CA 1.082 57.085 56.048 -0.075 0.000 1.171 76 H CB -1.344 28.367 29.762 -0.085 0.000 1.351 76 H HN 0.353 nan 8.280 nan 0.000 0.602 77 T N 1.410 115.763 114.554 -0.335 0.000 2.746 77 T HA -0.125 4.207 4.350 -0.031 0.000 0.267 77 T C 1.414 176.038 174.700 -0.127 0.000 1.039 77 T CA 1.592 63.545 62.100 -0.244 0.000 1.142 77 T CB -0.059 68.664 68.868 -0.243 0.000 0.866 77 T HN 0.448 nan 8.240 nan 0.000 0.444 78 D N 0.832 121.176 120.400 -0.092 0.000 2.149 78 D HA -0.036 4.586 4.640 -0.031 0.000 0.201 78 D C 2.321 178.596 176.300 -0.041 0.000 0.972 78 D CA 1.105 55.070 54.000 -0.059 0.000 0.835 78 D CB -0.531 40.243 40.800 -0.043 0.000 0.966 78 D HN 0.335 nan 8.370 nan 0.000 0.476 79 T N 1.504 116.044 114.554 -0.023 0.000 2.720 79 T HA -0.100 4.232 4.350 -0.031 0.000 0.268 79 T C 2.281 176.969 174.700 -0.020 0.000 1.037 79 T CA 0.753 62.847 62.100 -0.010 0.000 1.144 79 T CB -0.157 68.721 68.868 0.017 0.000 0.864 79 T HN 0.157 nan 8.240 nan 0.000 0.444 80 I N 1.231 121.788 120.570 -0.021 0.000 2.233 80 I HA -0.084 4.067 4.170 -0.031 0.000 0.243 80 I C 2.983 179.071 176.117 -0.049 0.000 1.093 80 I CA 0.961 62.241 61.300 -0.033 0.000 1.380 80 I CB -0.532 37.451 38.000 -0.028 0.000 1.067 80 I HN 0.177 nan 8.210 nan 0.000 0.413 81 A N 0.697 123.480 122.820 -0.062 0.000 1.908 81 A HA -0.258 4.044 4.320 -0.031 0.000 0.218 81 A C 1.942 179.495 177.584 -0.052 0.000 1.181 81 A CA 2.214 54.210 52.037 -0.069 0.000 0.627 81 A CB -0.658 18.293 19.000 -0.082 0.000 0.818 81 A HN 0.347 nan 8.150 nan 0.000 0.445 82 D N -0.193 120.182 120.400 -0.043 0.000 2.117 82 D HA -0.113 4.509 4.640 -0.031 0.000 0.197 82 D C 1.878 178.159 176.300 -0.032 0.000 0.987 82 D CA 1.093 55.073 54.000 -0.034 0.000 0.829 82 D CB -0.154 40.629 40.800 -0.029 0.000 0.961 82 D HN 0.227 nan 8.370 nan 0.000 0.460 83 K N 0.491 120.870 120.400 -0.034 0.000 2.148 83 K HA -0.021 4.281 4.320 -0.031 0.000 0.204 83 K C 2.206 178.784 176.600 -0.036 0.000 1.050 83 K CA 0.202 56.468 56.287 -0.035 0.000 0.942 83 K CB -0.575 31.901 32.500 -0.039 0.000 0.724 83 K HN 0.116 nan 8.250 nan 0.000 0.446 84 V N 1.470 121.360 119.914 -0.039 0.000 2.358 84 V HA -0.195 3.907 4.120 -0.031 0.000 0.246 84 V C 2.398 178.476 176.094 -0.027 0.000 1.047 84 V CA 1.876 64.154 62.300 -0.036 0.000 1.035 84 V CB -0.691 31.107 31.823 -0.042 0.000 0.658 84 V HN 0.262 nan 8.190 nan 0.000 0.452 85 A N -0.604 122.200 122.820 -0.028 0.000 2.019 85 A HA -0.087 4.215 4.320 -0.031 0.000 0.219 85 A C 2.091 179.666 177.584 -0.016 0.000 1.164 85 A CA 1.398 53.423 52.037 -0.020 0.000 0.644 85 A CB -0.421 18.566 19.000 -0.022 0.000 0.805 85 A HN 0.525 nan 8.150 nan 0.000 0.449 86 L N -1.980 119.231 121.223 -0.020 0.000 2.558 86 L HA 0.187 4.509 4.340 -0.031 0.000 0.225 86 L C 1.675 178.534 176.870 -0.017 0.000 1.128 86 L CA 0.701 55.531 54.840 -0.018 0.000 0.868 86 L CB 0.029 42.076 42.059 -0.019 0.000 1.006 86 L HN 0.600 nan 8.230 nan 0.000 0.454 87 G N -0.328 108.460 108.800 -0.019 0.000 2.227 87 G HA2 -0.229 3.713 3.960 -0.031 0.000 0.168 87 G HA3 -0.229 3.713 3.960 -0.031 0.000 0.168 87 G C 0.196 175.081 174.900 -0.025 0.000 1.006 87 G CA -0.294 44.795 45.100 -0.018 0.000 0.684 87 G HN 0.152 nan 8.290 nan 0.000 0.489 88 M N 2.892 122.472 119.600 -0.033 0.000 2.217 88 M HA 0.340 4.801 4.480 -0.031 0.000 0.354 88 M C 0.976 177.243 176.300 -0.056 0.000 1.225 88 M CA -0.647 54.625 55.300 -0.046 0.000 1.137 88 M CB 0.335 32.904 32.600 -0.052 0.000 1.576 88 M HN 0.444 nan 8.290 nan 0.000 0.461 89 N N 5.103 123.761 118.700 -0.070 0.000 2.381 89 N HA -0.026 4.696 4.740 -0.031 0.000 0.241 89 N C 0.559 175.987 175.510 -0.136 0.000 1.279 89 N CA -0.075 52.923 53.050 -0.088 0.000 0.896 89 N CB 0.577 39.001 38.487 -0.105 0.000 1.118 89 N HN 0.822 nan 8.380 nan 0.000 0.438 90 L N -0.363 120.776 121.223 -0.140 0.000 2.012 90 L HA -0.164 4.158 4.340 -0.031 0.000 0.210 90 L C 2.805 179.454 176.870 -0.369 0.000 1.073 90 L CA 1.191 55.935 54.840 -0.160 0.000 0.748 90 L CB -0.558 41.516 42.059 0.025 0.000 0.891 90 L HN 0.605 nan 8.230 nan 0.000 0.431 91 R N 0.753 120.767 120.500 -0.811 0.000 2.094 91 R HA -0.201 4.120 4.340 -0.031 0.000 0.239 91 R C 1.804 177.865 176.300 -0.399 0.000 1.137 91 R CA 2.281 57.818 56.100 -0.939 0.000 0.943 91 R CB -0.599 29.033 30.300 -1.114 0.000 0.850 91 R HN 0.387 nan 8.270 nan 0.000 0.433 92 D N -0.112 120.114 120.400 -0.290 0.000 2.183 92 D HA -0.048 4.574 4.640 -0.031 0.000 0.203 92 D C 1.726 177.950 176.300 -0.126 0.000 0.969 92 D CA 1.290 55.188 54.000 -0.169 0.000 0.842 92 D CB -0.249 40.472 40.800 -0.130 0.000 0.957 92 D HN 0.317 nan 8.370 nan 0.000 0.484 93 A N 0.735 123.479 122.820 -0.126 0.000 1.902 93 A HA -0.136 4.165 4.320 -0.031 0.000 0.217 93 A C 2.326 179.868 177.584 -0.071 0.000 1.181 93 A CA 0.947 52.933 52.037 -0.085 0.000 0.623 93 A CB -0.613 18.341 19.000 -0.077 0.000 0.818 93 A HN 0.190 nan 8.150 nan 0.000 0.443 94 I N -0.715 119.805 120.570 -0.083 0.000 2.277 94 I HA -0.100 4.051 4.170 -0.031 0.000 0.243 94 I C 2.742 178.826 176.117 -0.056 0.000 1.094 94 I CA 0.916 62.186 61.300 -0.050 0.000 1.393 94 I CB -0.723 37.257 38.000 -0.033 0.000 1.078 94 I HN 0.376 nan 8.210 nan 0.000 0.417 95 G N 1.219 109.970 108.800 -0.081 0.000 2.459 95 G HA2 -0.240 3.702 3.960 -0.031 0.000 0.217 95 G HA3 -0.240 3.702 3.960 -0.031 0.000 0.217 95 G C 1.733 176.597 174.900 -0.061 0.000 1.183 95 G CA 0.493 45.551 45.100 -0.070 0.000 0.776 95 G HN 0.272 nan 8.290 nan 0.000 0.552 96 L N 0.619 121.805 121.223 -0.063 0.000 2.046 96 L HA -0.101 4.221 4.340 -0.031 0.000 0.208 96 L C 3.077 179.918 176.870 -0.048 0.000 1.077 96 L CA 1.825 56.633 54.840 -0.052 0.000 0.747 96 L CB -0.315 41.713 42.059 -0.051 0.000 0.896 96 L HN 0.252 nan 8.230 nan 0.000 0.432 97 S N 0.069 115.742 115.700 -0.044 0.000 2.355 97 S HA -0.153 4.299 4.470 -0.031 0.000 0.222 97 S C 1.890 176.453 174.600 -0.062 0.000 1.031 97 S CA 1.150 59.329 58.200 -0.035 0.000 0.993 97 S CB -0.283 62.913 63.200 -0.007 0.000 0.859 97 S HN 0.355 nan 8.310 nan 0.000 0.453 98 L N 0.798 121.976 121.223 -0.076 0.000 2.056 98 L HA -0.074 4.248 4.340 -0.031 0.000 0.207 98 L C 2.445 179.259 176.870 -0.092 0.000 1.078 98 L CA 0.779 55.549 54.840 -0.117 0.000 0.749 98 L CB -0.593 41.406 42.059 -0.100 0.000 0.901 98 L HN 0.285 nan 8.230 nan 0.000 0.433 99 L N 0.325 121.509 121.223 -0.065 0.000 2.042 99 L HA -0.167 4.154 4.340 -0.031 0.000 0.210 99 L C 2.547 179.383 176.870 -0.057 0.000 1.076 99 L CA 2.115 56.924 54.840 -0.052 0.000 0.749 99 L CB -0.605 41.429 42.059 -0.042 0.000 0.893 99 L HN 0.134 nan 8.230 nan 0.000 0.432 100 A N -0.863 121.921 122.820 -0.059 0.000 1.874 100 A HA -0.093 4.209 4.320 -0.031 0.000 0.214 100 A C 2.172 179.711 177.584 -0.074 0.000 1.189 100 A CA 1.685 53.688 52.037 -0.057 0.000 0.615 100 A CB -0.426 18.547 19.000 -0.045 0.000 0.830 100 A HN 0.458 nan 8.150 nan 0.000 0.443 101 M N -1.297 118.250 119.600 -0.088 0.000 2.099 101 M HA -0.004 4.458 4.480 -0.031 0.000 0.262 101 M C 0.557 176.762 176.300 -0.157 0.000 1.067 101 M CA 1.222 56.457 55.300 -0.109 0.000 1.124 101 M CB -1.319 31.203 32.600 -0.131 0.000 1.353 101 M HN 0.486 nan 8.290 nan 0.000 0.410 102 D N -0.852 119.448 120.400 -0.166 0.000 9.948 102 D HA -0.181 4.440 4.640 -0.031 0.000 0.354 102 D C -0.625 175.549 176.300 -0.211 0.000 2.964 102 D CA 0.717 54.612 54.000 -0.175 0.000 2.324 102 D CB -0.448 40.207 40.800 -0.242 0.000 1.175 102 D HN 0.343 nan 8.370 nan 0.000 1.063 103 Y N 0.031 120.252 120.300 -0.131 0.000 2.457 103 Y HA 0.433 4.965 4.550 -0.030 0.000 0.341 103 Y C 0.952 176.748 175.900 -0.173 0.000 1.240 103 Y CA -0.462 57.544 58.100 -0.157 0.000 1.437 103 Y CB 0.204 38.597 38.460 -0.111 0.000 1.328 103 Y HN 0.152 nan 8.280 nan 0.000 0.588 104 E N 1.703 121.805 120.200 -0.162 0.000 2.373 104 E HA 0.104 4.436 4.350 -0.031 0.000 0.267 104 E C -0.794 175.717 176.600 -0.148 0.000 1.032 104 E CA -0.642 55.495 56.400 -0.437 0.000 0.889 104 E CB 0.580 29.663 29.700 -1.029 0.000 0.984 104 E HN 0.435 nan 8.360 nan 0.000 0.425 105 K N 3.283 123.670 120.400 -0.022 0.000 2.518 105 K HA 0.076 4.378 4.320 -0.031 0.000 0.244 105 K C -0.797 175.938 176.600 0.224 0.000 1.232 105 K CA -0.087 56.285 56.287 0.141 0.000 1.189 105 K CB -0.336 32.236 32.500 0.120 0.000 1.737 105 K HN 0.421 nan 8.250 nan 0.000 0.333 106 D N -1.916 118.581 120.400 0.161 0.000 2.666 106 D HA 0.089 4.710 4.640 -0.031 0.000 0.252 106 D C 0.899 177.283 176.300 0.141 0.000 1.143 106 D CA -0.688 53.424 54.000 0.186 0.000 1.096 106 D CB 0.290 41.195 40.800 0.175 0.000 1.260 106 D HN -0.054 nan 8.370 nan 0.000 0.633 107 E N -1.314 118.963 120.200 0.128 0.000 2.204 107 E HA -0.058 4.274 4.350 -0.031 0.000 0.195 107 E C 1.058 177.699 176.600 0.068 0.000 0.990 107 E CA 1.146 57.600 56.400 0.090 0.000 0.821 107 E CB -0.278 29.470 29.700 0.080 0.000 0.750 107 E HN 0.442 nan 8.360 nan 0.000 0.477 108 L N 0.248 121.520 121.223 0.083 0.000 2.728 108 L HA 0.273 4.594 4.340 -0.031 0.000 0.238 108 L C -0.002 176.914 176.870 0.076 0.000 1.143 108 L CA -0.075 54.804 54.840 0.065 0.000 0.937 108 L CB -0.338 41.758 42.059 0.061 0.000 1.225 108 L HN -0.091 nan 8.230 nan 0.000 0.507 109 N N -0.196 118.558 118.700 0.090 0.000 2.727 109 N HA -0.181 4.541 4.740 -0.031 0.000 0.249 109 N C -0.111 175.448 175.510 0.081 0.000 1.048 109 N CA 1.070 54.179 53.050 0.098 0.000 0.714 109 N CB -1.816 36.547 38.487 -0.207 0.000 0.959 109 N HN 0.295 nan 8.380 nan 0.000 0.544 110 T N 1.476 116.087 114.554 0.095 0.000 2.750 110 T HA 0.071 4.403 4.350 -0.031 0.000 0.277 110 T C -1.921 172.753 174.700 -0.043 0.000 0.996 110 T CA -0.243 61.887 62.100 0.050 0.000 1.195 110 T CB 0.510 69.377 68.868 -0.003 0.000 0.963 110 T HN 0.127 nan 8.240 nan 0.000 0.516 111 P HA 0.163 nan 4.420 nan 0.000 0.270 111 P C 0.017 177.236 177.300 -0.134 0.000 1.227 111 P CA -0.237 62.816 63.100 -0.079 0.000 0.788 111 P CB 0.561 32.202 31.700 -0.098 0.000 0.926 112 R N 1.778 122.181 120.500 -0.161 0.000 2.338 112 R HA 0.543 4.865 4.340 -0.031 0.000 0.317 112 R C -0.059 176.158 176.300 -0.139 0.000 0.968 112 R CA -0.644 55.298 56.100 -0.265 0.000 0.849 112 R CB 0.563 30.465 30.300 -0.662 0.000 1.128 112 R HN 0.514 nan 8.270 nan 0.000 0.448 113 I N -0.778 119.813 120.570 0.035 0.000 2.797 113 I HA 0.951 5.103 4.170 -0.031 0.000 0.307 113 I C -0.589 175.628 176.117 0.168 0.000 1.033 113 I CA -0.963 60.375 61.300 0.063 0.000 1.071 113 I CB 2.355 40.378 38.000 0.038 0.000 1.255 113 I HN 0.627 nan 8.210 nan 0.000 0.445 114 A N 2.886 125.765 122.820 0.097 0.000 2.586 114 A HA 0.980 5.281 4.320 -0.031 0.000 0.290 114 A C -1.474 176.135 177.584 0.042 0.000 1.086 114 A CA -0.182 51.900 52.037 0.076 0.000 0.665 114 A CB 1.401 20.473 19.000 0.119 0.000 1.279 114 A HN 1.724 nan 8.150 nan 0.000 0.423 115 A N -0.876 121.951 122.820 0.011 0.000 2.608 115 A HA 1.043 5.345 4.320 -0.031 0.000 0.292 115 A C -0.674 176.890 177.584 -0.032 0.000 1.066 115 A CA 0.103 52.142 52.037 0.004 0.000 0.676 115 A CB 0.861 19.855 19.000 -0.011 0.000 1.277 115 A HN 2.706 nan 8.150 nan 0.000 0.413 116 A N 0.235 123.045 122.820 -0.016 0.000 2.574 116 A HA 0.818 5.119 4.320 -0.031 0.000 0.297 116 A C -1.503 176.069 177.584 -0.021 0.000 1.062 116 A CA -0.389 51.619 52.037 -0.048 0.000 0.686 116 A CB 0.842 19.827 19.000 -0.025 0.000 1.285 116 A HN 1.691 nan 8.150 nan 0.000 0.403 117 I N 0.995 121.532 120.570 -0.055 0.000 2.722 117 I HA 0.607 4.759 4.170 -0.031 0.000 0.295 117 I C -0.327 175.853 176.117 0.105 0.000 1.161 117 I CA -0.688 60.623 61.300 0.019 0.000 1.032 117 I CB 2.119 40.138 38.000 0.032 0.000 1.244 117 I HN 0.773 nan 8.210 nan 0.000 0.421 118 N N 2.368 121.146 118.700 0.130 0.000 3.201 118 N HA 0.535 5.256 4.740 -0.031 0.000 0.344 118 N C 1.010 176.600 175.510 0.132 0.000 1.465 118 N CA -0.370 52.784 53.050 0.172 0.000 0.731 118 N CB -0.054 38.498 38.487 0.109 0.000 1.677 118 N HN 0.605 nan 8.380 nan 0.000 0.631 119 G N -1.389 107.465 108.800 0.090 0.000 2.462 119 G HA2 -0.154 3.788 3.960 -0.031 0.000 0.220 119 G HA3 -0.154 3.788 3.960 -0.031 0.000 0.220 119 G C 0.807 175.711 174.900 0.007 0.000 1.121 119 G CA 1.484 46.598 45.100 0.024 0.000 0.758 119 G HN 0.778 nan 8.290 nan 0.000 0.559 120 S N -1.976 113.738 115.700 0.023 0.000 2.649 120 S HA 0.347 4.799 4.470 -0.031 0.000 0.246 120 S C 0.297 174.902 174.600 0.008 0.000 1.057 120 S CA -0.384 57.822 58.200 0.010 0.000 1.051 120 S CB 0.934 64.143 63.200 0.014 0.000 1.018 120 S HN 0.366 nan 8.310 nan 0.000 0.569 121 E N 0.167 120.385 120.200 0.029 0.000 2.433 121 E HA 0.823 5.154 4.350 -0.031 0.000 0.273 121 E C -1.521 175.087 176.600 0.013 0.000 0.950 121 E CA -1.091 55.321 56.400 0.019 0.000 0.796 121 E CB 2.373 32.147 29.700 0.123 0.000 1.330 121 E HN 0.349 nan 8.360 nan 0.000 0.455 122 A N 1.352 124.118 122.820 -0.090 0.000 2.540 122 A HA 0.697 4.999 4.320 -0.031 0.000 0.297 122 A C -1.899 175.526 177.584 -0.266 0.000 1.056 122 A CA -0.535 51.454 52.037 -0.079 0.000 0.700 122 A CB 0.655 19.580 19.000 -0.125 0.000 1.280 122 A HN 0.417 nan 8.150 nan 0.000 0.398 123 F N 0.657 120.578 119.950 -0.049 0.000 2.603 123 F HA 0.807 5.325 4.527 -0.016 0.000 0.317 123 F C -0.098 175.675 175.800 -0.044 0.000 1.066 123 F CA -0.723 57.252 58.000 -0.041 0.000 0.941 123 F CB 2.300 41.280 39.000 -0.034 0.000 1.291 123 F HN 0.610 nan 8.300 nan 0.000 0.472 124 I N 0.647 121.306 120.570 0.148 0.000 2.686 124 I HA 0.858 5.009 4.170 -0.031 0.000 0.295 124 I C -0.961 175.203 176.117 0.078 0.000 1.114 124 I CA -0.193 61.151 61.300 0.073 0.000 1.038 124 I CB 2.035 40.046 38.000 0.019 0.000 1.238 124 I HN 0.657 nan 8.210 nan 0.000 0.420 125 G N 6.446 115.275 108.800 0.049 0.000 2.695 125 G HA2 0.708 4.650 3.960 -0.031 0.000 0.290 125 G HA3 0.708 4.650 3.960 -0.031 0.000 0.290 125 G C -2.193 172.708 174.900 0.003 0.000 1.410 125 G CA -0.591 44.526 45.100 0.028 0.000 0.844 125 G HN 0.741 nan 8.290 nan 0.000 0.478 126 I N -0.365 120.196 120.570 -0.016 0.000 2.841 126 I HA 0.676 4.828 4.170 -0.031 0.000 0.298 126 I C -1.666 174.424 176.117 -0.044 0.000 1.304 126 I CA -1.094 60.183 61.300 -0.037 0.000 1.019 126 I CB 2.272 40.247 38.000 -0.041 0.000 1.282 126 I HN 0.549 nan 8.210 nan 0.000 0.432 127 V N 6.641 126.519 119.914 -0.059 0.000 2.531 127 V HA 0.775 4.877 4.120 -0.031 0.000 0.301 127 V C -0.310 175.781 176.094 -0.005 0.000 1.034 127 V CA 0.362 62.642 62.300 -0.035 0.000 0.865 127 V CB 2.023 33.816 31.823 -0.050 0.000 0.995 127 V HN 0.943 nan 8.190 nan 0.000 0.424 128 T N 3.289 117.844 114.554 0.002 0.000 2.742 128 T HA 0.703 5.034 4.350 -0.031 0.000 0.282 128 T C 1.077 175.729 174.700 -0.080 0.000 1.025 128 T CA -0.022 62.052 62.100 -0.044 0.000 1.020 128 T CB 1.708 70.523 68.868 -0.088 0.000 1.317 128 T HN 1.102 nan 8.240 nan 0.000 0.538 129 A N -0.039 122.558 122.820 -0.371 0.000 2.067 129 A HA 0.058 4.359 4.320 -0.031 0.000 0.219 129 A C 1.519 179.012 177.584 -0.152 0.000 1.158 129 A CA 1.371 53.141 52.037 -0.446 0.000 0.661 129 A CB -0.755 17.848 19.000 -0.662 0.000 0.801 129 A HN 0.825 nan 8.150 nan 0.000 0.452 130 D N -1.376 118.955 120.400 -0.115 0.000 2.369 130 D HA 0.356 4.978 4.640 -0.031 0.000 0.211 130 D C 0.856 177.135 176.300 -0.035 0.000 1.077 130 D CA 1.170 55.132 54.000 -0.063 0.000 0.842 130 D CB 0.788 41.550 40.800 -0.063 0.000 0.947 130 D HN 0.471 nan 8.370 nan 0.000 0.509 131 G N 0.364 109.149 108.800 -0.025 0.000 2.315 131 G HA2 0.375 4.317 3.960 -0.031 0.000 0.294 131 G HA3 0.375 4.317 3.960 -0.031 0.000 0.294 131 G C -2.403 172.491 174.900 -0.010 0.000 1.300 131 G CA -0.865 44.227 45.100 -0.014 0.000 0.843 131 G HN 0.052 nan 8.290 nan 0.000 0.527 132 L N 0.258 121.474 121.223 -0.011 0.000 2.439 132 L HA 0.913 5.235 4.340 -0.031 0.000 0.270 132 L C -0.677 176.185 176.870 -0.013 0.000 0.972 132 L CA -0.652 54.180 54.840 -0.014 0.000 0.836 132 L CB 1.803 43.853 42.059 -0.015 0.000 1.255 132 L HN 0.793 nan 8.230 nan 0.000 0.404 133 M N 6.114 125.706 119.600 -0.013 0.000 2.165 133 M HA 0.612 5.074 4.480 -0.031 0.000 0.283 133 M C -2.035 174.270 176.300 0.010 0.000 0.978 133 M CA -0.522 54.776 55.300 -0.003 0.000 0.948 133 M CB 1.799 34.395 32.600 -0.008 0.000 1.599 133 M HN 0.438 nan 8.290 nan 0.000 0.450 134 V N 3.779 123.710 119.914 0.028 0.000 2.531 134 V HA 0.703 4.805 4.120 -0.031 0.000 0.301 134 V C -0.497 175.675 176.094 0.130 0.000 1.034 134 V CA -0.490 61.849 62.300 0.066 0.000 0.865 134 V CB 1.939 33.778 31.823 0.028 0.000 0.995 134 V HN 0.941 nan 8.190 nan 0.000 0.424 135 S N 3.985 119.792 115.700 0.178 0.000 2.564 135 S HA 0.691 5.142 4.470 -0.031 0.000 0.274 135 S C -0.670 173.984 174.600 0.090 0.000 1.124 135 S CA -0.996 57.301 58.200 0.162 0.000 0.869 135 S CB 2.005 65.232 63.200 0.046 0.000 1.105 135 S HN 0.747 nan 8.310 nan 0.000 0.472 136 R N 1.158 121.578 120.500 -0.134 0.000 2.570 136 R HA 0.355 4.676 4.340 -0.031 0.000 0.277 136 R C -0.822 175.239 176.300 -0.398 0.000 1.039 136 R CA -0.268 55.391 56.100 -0.734 0.000 1.065 136 R CB 0.222 30.183 30.300 -0.565 0.000 0.964 136 R HN 0.618 nan 8.270 nan 0.000 0.428 137 V N 7.791 127.446 119.914 -0.431 0.000 2.488 137 V HA 0.179 4.281 4.120 -0.031 0.000 0.277 137 V C -1.590 174.391 176.094 -0.188 0.000 1.046 137 V CA -1.378 60.787 62.300 -0.226 0.000 0.986 137 V CB 1.014 32.721 31.823 -0.192 0.000 0.989 137 V HN 0.868 nan 8.190 nan 0.000 0.475 138 P HA 0.011 nan 4.420 nan 0.000 0.265 138 P C 0.597 177.859 177.300 -0.064 0.000 1.193 138 P CA 0.072 63.125 63.100 -0.079 0.000 0.765 138 P CB 0.947 32.623 31.700 -0.040 0.000 0.823 139 E N 2.567 122.733 120.200 -0.058 0.000 2.204 139 E HA -0.202 4.129 4.350 -0.031 0.000 0.194 139 E C 1.501 178.094 176.600 -0.011 0.000 0.989 139 E CA 1.072 57.448 56.400 -0.041 0.000 0.824 139 E CB 0.161 29.839 29.700 -0.036 0.000 0.756 139 E HN 0.608 nan 8.360 nan 0.000 0.477 140 E N -0.129 120.070 120.200 -0.002 0.000 2.047 140 E HA -0.097 4.235 4.350 -0.031 0.000 0.191 140 E C 0.862 177.488 176.600 0.044 0.000 0.987 140 E CA 1.143 57.555 56.400 0.019 0.000 0.799 140 E CB -0.097 29.613 29.700 0.018 0.000 0.752 140 E HN 0.013 nan 8.360 nan 0.000 0.449 141 T N 0.643 115.227 114.554 0.050 0.000 2.903 141 T HA 0.410 4.742 4.350 -0.031 0.000 0.299 141 T C -2.858 171.906 174.700 0.107 0.000 1.093 141 T CA -2.323 59.834 62.100 0.095 0.000 1.002 141 T CB 1.937 70.870 68.868 0.108 0.000 1.127 141 T HN -0.166 nan 8.240 nan 0.000 0.488 142 P HA 0.455 nan 4.420 nan 0.000 0.274 142 P C -1.054 176.381 177.300 0.225 0.000 1.246 142 P CA -0.416 62.804 63.100 0.200 0.000 0.795 142 P CB 0.635 32.602 31.700 0.445 0.000 1.006 143 V N -1.589 118.440 119.914 0.190 0.000 3.159 143 V HA 0.828 4.929 4.120 -0.031 0.000 0.308 143 V C -1.405 174.884 176.094 0.324 0.000 1.190 143 V CA -1.058 61.379 62.300 0.227 0.000 1.037 143 V CB 1.741 33.608 31.823 0.072 0.000 1.060 143 V HN 0.668 nan 8.190 nan 0.000 0.437 144 Y N 0.788 121.202 120.300 0.189 0.000 2.609 144 Y HA 0.927 5.459 4.550 -0.030 0.000 0.342 144 Y C -1.111 174.860 175.900 0.119 0.000 1.058 144 Y CA -1.350 56.877 58.100 0.212 0.000 1.055 144 Y CB 2.106 40.831 38.460 0.441 0.000 1.292 144 Y HN 0.945 nan 8.280 nan 0.000 0.476 145 I N 1.645 122.294 120.570 0.132 0.000 2.984 145 I HA 0.617 4.769 4.170 -0.031 0.000 0.303 145 I C -1.399 174.750 176.117 0.053 0.000 1.381 145 I CA -0.508 60.766 61.300 -0.043 0.000 0.988 145 I CB 2.431 40.405 38.000 -0.042 0.000 1.307 145 I HN 1.053 nan 8.210 nan 0.000 0.460 146 S N 1.018 116.689 115.700 -0.049 0.000 2.685 146 S HA 0.404 4.855 4.470 -0.031 0.000 0.282 146 S C 0.440 174.920 174.600 -0.201 0.000 1.159 146 S CA 0.162 58.301 58.200 -0.102 0.000 0.833 146 S CB 1.503 64.623 63.200 -0.134 0.000 1.151 146 S HN 0.785 nan 8.310 nan 0.000 0.485 147 T N -1.820 112.511 114.554 -0.372 0.000 2.904 147 T HA 0.151 4.482 4.350 -0.031 0.000 0.267 147 T C 0.106 174.456 174.700 -0.584 0.000 1.059 147 T CA 0.675 62.430 62.100 -0.576 0.000 1.137 147 T CB -0.792 67.512 68.868 -0.940 0.000 0.879 147 T HN 0.656 nan 8.240 nan 0.000 0.467 148 Y N 0.812 121.030 120.300 -0.137 0.000 2.446 148 Y HA 0.544 5.076 4.550 -0.030 0.000 0.345 148 Y C 0.862 176.686 175.900 -0.127 0.000 0.984 148 Y CA -1.397 56.628 58.100 -0.126 0.000 1.058 148 Y CB 1.600 39.969 38.460 -0.152 0.000 1.220 148 Y HN -0.120 nan 8.280 nan 0.000 0.455 149 E N -0.145 120.102 120.200 0.078 0.000 4.120 149 E HA -0.338 3.994 4.350 -0.031 0.000 0.191 149 E C 0.498 177.074 176.600 -0.041 0.000 1.227 149 E CA 1.540 57.948 56.400 0.013 0.000 2.327 149 E CB -0.847 28.855 29.700 0.004 0.000 1.820 149 E HN 0.682 nan 8.360 nan 0.000 0.383 150 Q N 2.346 122.089 119.800 -0.094 0.000 3.181 150 Q HA 0.182 4.504 4.340 -0.031 0.000 0.293 150 Q C 0.246 176.164 176.000 -0.136 0.000 1.406 150 Q CA 0.899 56.619 55.803 -0.139 0.000 1.026 150 Q CB -0.490 28.124 28.738 -0.208 0.000 1.630 150 Q HN 0.415 nan 8.270 nan 0.000 0.553 151 T N -1.824 112.673 114.554 -0.095 0.000 3.324 151 T HA 0.273 4.604 4.350 -0.031 0.000 0.250 151 T C 0.143 174.794 174.700 -0.082 0.000 1.059 151 T CA -0.172 61.877 62.100 -0.084 0.000 0.951 151 T CB 0.034 68.866 68.868 -0.059 0.000 1.030 151 T HN 0.345 nan 8.240 nan 0.000 0.576 152 E N 1.287 121.424 120.200 -0.105 0.000 2.314 152 E HA 0.375 4.706 4.350 -0.031 0.000 0.272 152 E C -3.007 173.508 176.600 -0.143 0.000 0.884 152 E CA -2.769 53.574 56.400 -0.096 0.000 0.753 152 E CB 2.364 32.017 29.700 -0.079 0.000 1.213 152 E HN 0.076 nan 8.360 nan 0.000 0.432 153 P HA 0.056 nan 4.420 nan 0.000 0.266 153 P C -1.469 175.723 177.300 -0.181 0.000 1.195 153 P CA 0.189 63.205 63.100 -0.139 0.000 0.768 153 P CB 0.657 32.315 31.700 -0.071 0.000 0.838 154 A N 2.486 125.133 122.820 -0.288 0.000 2.449 154 A HA 0.720 5.022 4.320 -0.031 0.000 0.302 154 A C -0.374 177.186 177.584 -0.041 0.000 1.048 154 A CA -0.703 51.191 52.037 -0.237 0.000 0.708 154 A CB 1.337 20.073 19.000 -0.440 0.000 1.274 154 A HN 0.536 nan 8.150 nan 0.000 0.410 155 A N 1.211 124.073 122.820 0.071 0.000 2.466 155 A HA 0.633 4.935 4.320 -0.031 0.000 0.238 155 A C 0.352 178.126 177.584 0.317 0.000 1.074 155 A CA 0.598 52.738 52.037 0.171 0.000 0.774 155 A CB -0.071 19.001 19.000 0.121 0.000 1.015 155 A HN 1.193 nan 8.150 nan 0.000 0.498 156 T N 0.975 115.746 114.554 0.362 0.000 3.193 156 T HA 0.247 4.578 4.350 -0.031 0.000 0.332 156 T C -0.746 174.198 174.700 0.406 0.000 1.208 156 T CA -0.577 61.789 62.100 0.444 0.000 1.080 156 T CB 1.342 70.622 68.868 0.687 0.000 1.180 156 T HN 0.724 nan 8.240 nan 0.000 0.469 157 E N 2.782 123.176 120.200 0.324 0.000 1.856 157 E HA 0.254 4.586 4.350 -0.031 0.000 0.263 157 E C -0.916 175.807 176.600 0.204 0.000 1.137 157 E CA -0.426 56.114 56.400 0.233 0.000 1.007 157 E CB 0.019 29.806 29.700 0.145 0.000 1.117 157 E HN 0.417 nan 8.360 nan 0.000 0.438 158 F N 3.804 123.809 119.950 0.092 0.000 2.472 158 F HA 0.139 4.649 4.527 -0.028 0.000 0.364 158 F C 0.158 175.661 175.800 -0.495 0.000 1.090 158 F CA -0.106 57.778 58.000 -0.193 0.000 1.188 158 F CB 0.486 39.447 39.000 -0.066 0.000 1.105 158 F HN 0.108 nan 8.300 nan 0.000 0.536 159 K N 5.318 124.996 120.400 -1.204 0.000 2.265 159 K HA 0.802 5.104 4.320 -0.031 0.000 0.267 159 K C -0.878 175.291 176.600 -0.719 0.000 0.994 159 K CA -0.551 55.269 56.287 -0.778 0.000 0.860 159 K CB 1.370 33.440 32.500 -0.717 0.000 1.099 159 K HN 0.669 nan 8.250 nan 0.000 0.448 160 A N 0.668 123.277 122.820 -0.351 0.000 2.586 160 A HA 0.577 4.879 4.320 -0.031 0.000 0.296 160 A C -0.048 177.338 177.584 -0.330 0.000 1.040 160 A CA -0.283 51.567 52.037 -0.312 0.000 0.701 160 A CB 1.005 19.856 19.000 -0.249 0.000 1.277 160 A HN 0.596 nan 8.150 nan 0.000 0.413 161 G N 0.051 108.517 108.800 -0.557 0.000 3.979 161 G HA2 0.598 4.540 3.960 -0.031 0.000 0.287 161 G HA3 0.598 4.540 3.960 -0.031 0.000 0.287 161 G C 0.041 174.278 174.900 -1.104 0.000 1.011 161 G CA 0.915 45.584 45.100 -0.718 0.000 0.818 161 G HN 2.037 nan 8.290 nan 0.000 0.470 162 S N -1.242 113.731 115.700 -1.212 0.000 2.595 162 S HA 0.568 5.019 4.470 -0.031 0.000 0.270 162 S C -2.588 171.810 174.600 -0.336 0.000 1.145 162 S CA -0.778 57.003 58.200 -0.698 0.000 0.825 162 S CB 2.234 65.253 63.200 -0.303 0.000 1.107 162 S HN -0.133 nan 8.310 nan 0.000 0.461 163 P HA -0.130 nan 4.420 nan 0.000 0.216 163 P C 1.244 178.594 177.300 0.083 0.000 1.153 163 P CA 1.610 64.805 63.100 0.159 0.000 0.848 163 P CB -0.110 31.715 31.700 0.208 0.000 0.787 164 E N 1.138 121.353 120.200 0.025 0.000 2.110 164 E HA -0.195 4.136 4.350 -0.031 0.000 0.193 164 E C 1.827 178.425 176.600 -0.003 0.000 0.988 164 E CA 1.169 57.579 56.400 0.017 0.000 0.804 164 E CB -0.992 28.708 29.700 0.001 0.000 0.745 164 E HN 0.400 nan 8.360 nan 0.000 0.458 165 E N 1.150 121.317 120.200 -0.056 0.000 2.072 165 E HA -0.054 4.277 4.350 -0.031 0.000 0.191 165 E C 2.162 178.744 176.600 -0.031 0.000 0.985 165 E CA 1.045 57.399 56.400 -0.077 0.000 0.801 165 E CB -0.138 29.458 29.700 -0.172 0.000 0.750 165 E HN 0.369 nan 8.360 nan 0.000 0.452 166 A N 1.568 124.402 122.820 0.024 0.000 1.902 166 A HA -0.140 4.162 4.320 -0.031 0.000 0.217 166 A C 2.392 180.120 177.584 0.239 0.000 1.181 166 A CA 1.752 53.917 52.037 0.213 0.000 0.623 166 A CB -0.669 18.526 19.000 0.326 0.000 0.818 166 A HN 0.295 nan 8.150 nan 0.000 0.443 167 A N -0.748 122.167 122.820 0.158 0.000 1.877 167 A HA -0.158 4.144 4.320 -0.031 0.000 0.216 167 A C 2.029 179.649 177.584 0.060 0.000 1.186 167 A CA 1.733 53.843 52.037 0.121 0.000 0.620 167 A CB -0.480 18.579 19.000 0.099 0.000 0.822 167 A HN 0.446 nan 8.150 nan 0.000 0.443 168 E N -0.902 119.322 120.200 0.040 0.000 2.058 168 E HA -0.196 4.135 4.350 -0.031 0.000 0.194 168 E C 1.780 178.362 176.600 -0.029 0.000 0.997 168 E CA 1.208 57.611 56.400 0.005 0.000 0.801 168 E CB -0.466 29.238 29.700 0.006 0.000 0.746 168 E HN 0.610 nan 8.360 nan 0.000 0.450 169 F N 1.145 120.969 119.950 -0.211 0.000 2.095 169 F HA -0.163 4.345 4.527 -0.031 0.000 0.298 169 F C 2.406 177.965 175.800 -0.403 0.000 1.104 169 F CA 1.268 59.052 58.000 -0.361 0.000 1.232 169 F CB -0.271 38.305 39.000 -0.706 0.000 0.987 169 F HN -0.006 nan 8.300 nan 0.000 0.475 170 I N -0.732 119.650 120.570 -0.313 0.000 2.830 170 I HA -0.190 3.962 4.170 -0.031 0.000 0.263 170 I C 1.883 177.789 176.117 -0.351 0.000 1.230 170 I CA 0.668 61.571 61.300 -0.662 0.000 1.480 170 I CB -0.053 37.777 38.000 -0.284 0.000 1.095 170 I HN 0.253 nan 8.210 nan 0.000 0.455 171 L N 0.605 121.720 121.223 -0.179 0.000 2.102 171 L HA -0.031 4.291 4.340 -0.031 0.000 0.202 171 L C 1.881 178.703 176.870 -0.081 0.000 1.076 171 L CA 1.800 56.590 54.840 -0.082 0.000 0.761 171 L CB -0.257 41.778 42.059 -0.040 0.000 0.921 171 L HN 0.062 nan 8.230 nan 0.000 0.444 172 K N -1.597 118.718 120.400 -0.142 0.000 2.544 172 K HA 0.321 4.623 4.320 -0.031 0.000 0.213 172 K C 0.921 177.364 176.600 -0.263 0.000 1.392 172 K CA 0.360 56.559 56.287 -0.147 0.000 0.980 172 K CB 0.329 32.770 32.500 -0.098 0.000 1.177 172 K HN 0.253 nan 8.250 nan 0.000 0.570 173 G N 1.269 109.798 108.800 -0.452 0.000 2.664 173 G HA2 0.315 4.257 3.960 -0.031 0.000 0.242 173 G HA3 0.315 4.257 3.960 -0.031 0.000 0.242 173 G C 0.863 175.163 174.900 -1.000 0.000 1.225 173 G CA 0.201 44.811 45.100 -0.818 0.000 0.849 173 G HN 0.227 nan 8.290 nan 0.000 0.581 174 G N 0.902 109.273 108.800 -0.715 0.000 2.651 174 G HA2 -0.401 3.541 3.960 -0.031 0.000 0.387 174 G HA3 -0.401 3.541 3.960 -0.031 0.000 0.387 174 G C 1.399 176.068 174.900 -0.385 0.000 1.291 174 G CA 1.263 46.152 45.100 -0.352 0.000 0.958 174 G HN 1.077 nan 8.290 nan 0.000 0.549 175 E N 0.514 120.463 120.200 -0.418 0.000 2.265 175 E HA -0.083 4.249 4.350 -0.031 0.000 0.196 175 E C 2.280 178.266 176.600 -1.024 0.000 0.996 175 E CA 1.812 57.838 56.400 -0.623 0.000 0.832 175 E CB -0.352 29.010 29.700 -0.563 0.000 0.756 175 E HN 0.601 nan 8.360 nan 0.000 0.491 176 F N 1.586 121.151 119.950 -0.641 0.000 2.661 176 F HA 0.204 4.712 4.527 -0.032 0.000 0.298 176 F C 2.595 178.107 175.800 -0.480 0.000 1.137 176 F CA 0.525 58.202 58.000 -0.537 0.000 1.454 176 F CB -0.312 38.526 39.000 -0.270 0.000 1.103 176 F HN 0.077 nan 8.300 nan 0.000 0.577 177 A N 0.500 123.124 122.820 -0.326 0.000 1.933 177 A HA -0.099 4.203 4.320 -0.031 0.000 0.218 177 A C 2.452 179.890 177.584 -0.243 0.000 1.175 177 A CA 1.719 53.616 52.037 -0.234 0.000 0.628 177 A CB -1.101 17.767 19.000 -0.221 0.000 0.814 177 A HN 0.306 nan 8.150 nan 0.000 0.444 178 A N -0.779 121.793 122.820 -0.414 0.000 1.969 178 A HA 0.203 4.504 4.320 -0.031 0.000 0.218 178 A C 0.474 177.945 177.584 -0.188 0.000 1.169 178 A CA 0.283 52.114 52.037 -0.343 0.000 0.635 178 A CB -0.534 18.207 19.000 -0.432 0.000 0.810 178 A HN 0.349 nan 8.150 nan 0.000 0.445 179 F N 1.968 121.916 119.950 -0.005 0.000 2.506 179 F HA 0.299 4.808 4.527 -0.029 0.000 0.371 179 F C 1.508 177.350 175.800 0.070 0.000 1.078 179 F CA -0.304 57.727 58.000 0.052 0.000 1.195 179 F CB -0.378 38.666 39.000 0.073 0.000 1.099 179 F HN 0.152 nan 8.300 nan 0.000 0.548 180 T N 0.542 115.264 114.554 0.280 0.000 2.788 180 T HA 0.135 4.466 4.350 -0.031 0.000 0.287 180 T C 0.202 175.049 174.700 0.246 0.000 1.007 180 T CA -0.354 61.815 62.100 0.114 0.000 1.005 180 T CB 0.300 69.105 68.868 -0.105 0.000 1.012 180 T HN 0.713 nan 8.240 nan 0.000 0.530 181 H N -1.825 117.356 119.070 0.185 0.000 2.756 181 H HA -0.087 4.451 4.556 -0.031 0.000 0.315 181 H C -2.610 172.821 175.328 0.172 0.000 1.210 181 H CA 0.351 56.499 56.048 0.166 0.000 1.150 181 H CB -2.383 27.496 29.762 0.195 0.000 1.463 181 H HN 0.546 nan 8.280 nan 0.000 0.427 182 P HA 0.074 nan 4.420 nan 0.000 0.271 182 P C 0.905 178.278 177.300 0.121 0.000 1.220 182 P CA -0.070 63.111 63.100 0.135 0.000 0.768 182 P CB 1.350 33.097 31.700 0.078 0.000 0.848 183 V N 1.360 121.339 119.914 0.108 0.000 2.950 183 V HA 0.244 4.346 4.120 -0.031 0.000 0.231 183 V C 0.810 176.945 176.094 0.067 0.000 1.205 183 V CA 1.083 63.440 62.300 0.094 0.000 1.239 183 V CB 0.479 32.371 31.823 0.115 0.000 1.050 183 V HN 0.622 nan 8.190 nan 0.000 0.498 184 T N -1.317 113.273 114.554 0.059 0.000 2.786 184 T HA 0.745 5.077 4.350 -0.031 0.000 0.316 184 T C -1.869 172.857 174.700 0.042 0.000 1.503 184 T CA 0.301 62.431 62.100 0.051 0.000 1.019 184 T CB 1.766 70.669 68.868 0.058 0.000 1.415 184 T HN 0.631 nan 8.240 nan 0.000 0.496 185 A N 0.932 123.784 122.820 0.054 0.000 2.593 185 A HA 1.070 5.372 4.320 -0.031 0.000 0.290 185 A C -1.019 176.631 177.584 0.111 0.000 1.126 185 A CA -0.170 51.908 52.037 0.068 0.000 0.695 185 A CB 1.341 20.361 19.000 0.034 0.000 1.290 185 A HN 1.823 nan 8.150 nan 0.000 0.414 186 A N -1.088 121.826 122.820 0.156 0.000 2.610 186 A HA 1.059 5.360 4.320 -0.031 0.000 0.291 186 A C -0.585 177.110 177.584 0.184 0.000 1.086 186 A CA 0.053 52.184 52.037 0.156 0.000 0.677 186 A CB 0.869 19.960 19.000 0.151 0.000 1.278 186 A HN 2.751 nan 8.150 nan 0.000 0.414 187 A N -0.847 122.077 122.820 0.173 0.000 2.586 187 A HA 0.982 5.284 4.320 -0.031 0.000 0.291 187 A C -0.767 176.955 177.584 0.230 0.000 1.062 187 A CA 0.070 52.239 52.037 0.221 0.000 0.666 187 A CB 0.642 19.805 19.000 0.270 0.000 1.281 187 A HN 2.638 nan 8.150 nan 0.000 0.421 188 A N 0.118 123.116 122.820 0.297 0.000 2.393 188 A HA 0.839 5.141 4.320 -0.031 0.000 0.306 188 A C -1.421 176.567 177.584 0.673 0.000 1.050 188 A CA -0.333 51.932 52.037 0.380 0.000 0.724 188 A CB 0.889 19.964 19.000 0.125 0.000 1.248 188 A HN 1.765 nan 8.150 nan 0.000 0.424 189 F N 2.370 122.634 119.950 0.523 0.000 2.565 189 F HA 0.597 5.106 4.527 -0.029 0.000 0.313 189 F C -0.580 175.263 175.800 0.071 0.000 1.091 189 F CA -0.547 57.679 58.000 0.377 0.000 0.915 189 F CB 2.042 41.173 39.000 0.218 0.000 1.208 189 F HN 0.537 nan 8.300 nan 0.000 0.453 190 N N 3.712 121.944 118.700 -0.779 0.000 2.524 190 N HA 0.170 4.892 4.740 -0.031 0.000 0.261 190 N C -0.481 174.698 175.510 -0.552 0.000 0.998 190 N CA -0.493 52.037 53.050 -0.866 0.000 0.915 190 N CB 1.115 38.558 38.487 -1.741 0.000 1.187 190 N HN 0.702 nan 8.380 nan 0.000 0.507 191 D N 1.990 122.332 120.400 -0.096 0.000 2.336 191 D HA 0.181 4.803 4.640 -0.031 0.000 0.229 191 D C 1.168 177.427 176.300 -0.069 0.000 1.061 191 D CA 0.463 54.502 54.000 0.066 0.000 0.875 191 D CB -0.099 40.809 40.800 0.179 0.000 0.904 191 D HN 0.686 nan 8.370 nan 0.000 0.525 192 G N 0.243 108.929 108.800 -0.191 0.000 2.184 192 G HA2 -0.292 3.650 3.960 -0.031 0.000 0.206 192 G HA3 -0.292 3.650 3.960 -0.031 0.000 0.206 192 G C 0.552 175.373 174.900 -0.132 0.000 0.995 192 G CA 0.116 45.118 45.100 -0.163 0.000 0.651 192 G HN 0.456 nan 8.290 nan 0.000 0.511 193 E N -0.084 120.042 120.200 -0.125 0.000 2.603 193 E HA 0.492 4.823 4.350 -0.031 0.000 0.211 193 E C 0.852 177.398 176.600 -0.090 0.000 0.995 193 E CA 0.750 57.101 56.400 -0.080 0.000 0.990 193 E CB 0.427 30.105 29.700 -0.036 0.000 1.036 193 E HN 1.623 nan 8.360 nan 0.000 0.475 194 G N 0.361 109.049 108.800 -0.186 0.000 2.355 194 G HA2 -0.101 3.840 3.960 -0.031 0.000 0.619 194 G HA3 -0.101 3.840 3.960 -0.031 0.000 0.619 194 G C -1.670 173.091 174.900 -0.231 0.000 1.337 194 G CA -0.819 44.182 45.100 -0.164 0.000 0.993 194 G HN 0.105 nan 8.290 nan 0.000 0.599 195 W N 1.008 122.326 121.300 0.030 0.000 2.365 195 W HA 0.653 5.297 4.660 -0.028 0.000 0.316 195 W C 0.353 176.911 176.519 0.067 0.000 1.164 195 W CA -0.499 56.872 57.345 0.044 0.000 1.204 195 W CB 1.446 30.921 29.460 0.024 0.000 1.213 195 W HN 0.443 nan 8.180 nan 0.000 0.539 196 N N 3.327 122.251 118.700 0.374 0.000 2.258 196 N HA 0.502 5.224 4.740 -0.031 0.000 0.299 196 N C -1.203 174.465 175.510 0.264 0.000 1.047 196 N CA -0.693 52.510 53.050 0.256 0.000 0.814 196 N CB 2.060 40.666 38.487 0.199 0.000 1.413 196 N HN 0.190 nan 8.380 nan 0.000 0.478 197 L N 1.106 122.437 121.223 0.180 0.000 2.352 197 L HA 0.916 5.238 4.340 -0.031 0.000 0.269 197 L C 0.213 177.155 176.870 0.119 0.000 1.034 197 L CA -0.698 54.230 54.840 0.147 0.000 0.806 197 L CB 1.532 43.649 42.059 0.098 0.000 1.244 197 L HN 0.570 nan 8.230 nan 0.000 0.447 198 A N 0.507 123.394 122.820 0.112 0.000 2.608 198 A HA 0.779 5.080 4.320 -0.031 0.000 0.292 198 A C -0.746 176.889 177.584 0.084 0.000 1.066 198 A CA -0.310 51.780 52.037 0.088 0.000 0.676 198 A CB 1.917 20.968 19.000 0.085 0.000 1.277 198 A HN 0.690 nan 8.150 nan 0.000 0.413 199 T N -0.783 113.810 114.554 0.065 0.000 2.865 199 T HA 0.923 5.255 4.350 -0.031 0.000 0.294 199 T C -1.038 173.692 174.700 0.050 0.000 1.119 199 T CA -0.927 61.210 62.100 0.063 0.000 1.007 199 T CB 1.808 70.708 68.868 0.053 0.000 1.225 199 T HN 0.743 nan 8.240 nan 0.000 0.515 200 R N 0.957 121.485 120.500 0.047 0.000 2.515 200 R HA 0.347 4.668 4.340 -0.031 0.000 0.278 200 R C -1.453 174.866 176.300 0.032 0.000 1.107 200 R CA -0.525 55.595 56.100 0.034 0.000 0.945 200 R CB 2.100 32.418 30.300 0.029 0.000 1.219 200 R HN 0.746 nan 8.270 nan 0.000 0.434 201 E N 3.511 123.727 120.200 0.027 0.000 2.167 201 E HA 0.138 4.470 4.350 -0.031 0.000 0.247 201 E C 0.525 177.139 176.600 0.023 0.000 0.961 201 E CA -0.811 55.606 56.400 0.028 0.000 0.797 201 E CB 0.717 30.434 29.700 0.028 0.000 1.182 201 E HN 0.466 nan 8.360 nan 0.000 0.437 202 M N 0.000 119.613 119.600 0.022 0.000 2.572 202 M HA 0.000 4.462 4.480 -0.031 0.000 0.227 202 M CA 0.000 55.310 55.300 0.016 0.000 0.988 202 M CB 0.000 32.614 32.600 0.024 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411