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 3l75_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 E N 1.388 121.586 120.200 -0.003 0.000 2.364 2 E HA 0.522 4.872 4.350 -0.000 0.000 0.270 2 E C -0.199 176.391 176.600 -0.016 0.000 1.398 2 E CA -0.257 56.138 56.400 -0.009 0.000 1.721 2 E CB -0.509 29.185 29.700 -0.010 0.000 1.525 2 E HN 0.287 nan 8.360 nan 0.000 0.446 3 L N 2.528 123.743 121.223 -0.014 0.000 2.290 3 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 3 L C 0.296 177.145 176.870 -0.035 0.000 1.078 3 L CA -0.147 54.676 54.840 -0.027 0.000 0.815 3 L CB 0.757 42.809 42.059 -0.012 0.000 1.162 3 L HN 0.280 nan 8.230 nan 0.000 0.435 4 E N 3.693 123.847 120.200 -0.076 0.000 2.331 4 E HA 0.505 4.855 4.350 -0.000 0.000 0.275 4 E C -1.474 175.026 176.600 -0.167 0.000 0.895 4 E CA -1.064 55.293 56.400 -0.071 0.000 0.753 4 E CB 2.654 32.359 29.700 0.008 0.000 1.216 4 E HN 0.269 nan 8.360 nan 0.000 0.434 5 L N 2.473 123.656 121.223 -0.066 0.000 2.282 5 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 5 L C -1.198 175.805 176.870 0.222 0.000 1.033 5 L CA -0.200 54.602 54.840 -0.063 0.000 0.807 5 L CB 0.701 42.632 42.059 -0.213 0.000 1.209 5 L HN 0.622 nan 8.230 nan 0.000 0.423 6 H N 5.617 124.797 119.070 0.183 0.000 2.488 6 H HA 0.399 4.955 4.556 -0.000 0.000 0.322 6 H C -2.035 173.515 175.328 0.370 0.000 1.078 6 H CA -2.107 54.093 56.048 0.253 0.000 1.260 6 H CB 0.929 30.773 29.762 0.137 0.000 1.425 6 H HN 0.580 nan 8.280 nan 0.000 0.471 7 P HA 0.003 nan 4.420 nan 0.000 0.267 7 P C -2.478 174.990 177.300 0.279 0.000 1.200 7 P CA -0.982 62.345 63.100 0.377 0.000 0.772 7 P CB 0.591 32.446 31.700 0.259 0.000 0.855 8 P HA 0.256 nan 4.420 nan 0.000 0.279 8 P C -0.961 176.314 177.300 -0.041 0.000 1.276 8 P CA -0.566 62.532 63.100 -0.003 0.000 0.801 8 P CB 0.686 32.275 31.700 -0.184 0.000 1.127 9 A N 1.194 123.950 122.820 -0.105 0.000 2.260 9 A HA 0.504 4.824 4.320 -0.000 0.000 0.312 9 A C -0.428 177.045 177.584 -0.184 0.000 1.321 9 A CA -0.501 51.534 52.037 -0.002 0.000 0.928 9 A CB -0.864 18.161 19.000 0.042 0.000 1.158 9 A HN 0.324 nan 8.150 nan 0.000 0.542 10 F N 3.701 123.591 119.950 -0.100 0.000 2.399 10 F HA 0.379 4.906 4.527 -0.000 0.000 0.342 10 F C -1.384 174.138 175.800 -0.464 0.000 1.106 10 F CA -1.966 55.769 58.000 -0.441 0.000 1.196 10 F CB 0.983 39.405 39.000 -0.964 0.000 1.163 10 F HN 0.424 nan 8.300 nan 0.000 0.547 11 P HA 0.006 nan 4.420 nan 0.000 0.230 11 P C -1.103 176.078 177.300 -0.199 0.000 1.791 11 P CA -0.266 62.741 63.100 -0.155 0.000 1.020 11 P CB -0.525 31.104 31.700 -0.119 0.000 1.977 12 W N 1.322 122.534 121.300 -0.147 0.000 2.231 12 W HA 0.020 4.680 4.660 -0.000 0.000 0.341 12 W C 1.861 178.216 176.519 -0.273 0.000 1.298 12 W CA 0.099 57.263 57.345 -0.302 0.000 1.266 12 W CB -0.215 28.837 29.460 -0.679 0.000 1.172 12 W HN 0.270 nan 8.180 nan 0.000 0.568 13 S N 0.698 116.434 115.700 0.059 0.000 2.595 13 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 13 S C 0.918 175.603 174.600 0.141 0.000 0.974 13 S CA 1.154 59.406 58.200 0.087 0.000 0.942 13 S CB -0.863 62.408 63.200 0.117 0.000 0.766 13 S HN 0.704 nan 8.310 nan 0.000 0.536 14 H N -2.185 117.005 119.070 0.200 0.000 2.662 14 H HA 0.443 4.999 4.556 -0.000 0.000 0.268 14 H C 1.313 176.769 175.328 0.213 0.000 1.152 14 H CA 0.103 56.257 56.048 0.177 0.000 1.072 14 H CB -0.283 29.499 29.762 0.032 0.000 1.660 14 H HN 0.385 nan 8.280 nan 0.000 0.584 15 G N 1.038 109.864 108.800 0.043 0.000 2.494 15 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 15 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 15 G C 0.973 175.944 174.900 0.119 0.000 1.140 15 G CA 0.308 45.468 45.100 0.099 0.000 0.801 15 G HN 0.482 nan 8.290 nan 0.000 0.536 16 G N 0.700 109.564 108.800 0.106 0.000 2.544 16 G HA2 0.379 4.339 3.960 -0.000 0.000 0.242 16 G HA3 0.379 4.339 3.960 -0.000 0.000 0.242 16 G C -0.640 174.309 174.900 0.081 0.000 1.247 16 G CA -0.474 44.675 45.100 0.082 0.000 0.840 16 G HN 0.034 nan 8.290 nan 0.000 0.578 17 P HA -0.072 nan 4.420 nan 0.000 0.221 17 P C 1.056 178.370 177.300 0.022 0.000 1.145 17 P CA 1.025 64.142 63.100 0.028 0.000 0.795 17 P CB 0.254 31.964 31.700 0.016 0.000 0.775 18 L N -1.298 119.949 121.223 0.040 0.000 2.959 18 L HA 0.203 4.543 4.340 -0.000 0.000 0.259 18 L C 0.285 177.200 176.870 0.074 0.000 1.185 18 L CA -0.065 54.799 54.840 0.040 0.000 0.998 18 L CB 0.218 42.296 42.059 0.031 0.000 1.337 18 L HN -0.224 nan 8.230 nan 0.000 0.555 19 S N 1.486 117.253 115.700 0.111 0.000 2.416 19 S HA 0.561 5.031 4.470 -0.000 0.000 0.287 19 S C 0.645 175.408 174.600 0.271 0.000 1.139 19 S CA -0.522 57.777 58.200 0.165 0.000 1.058 19 S CB 1.436 64.736 63.200 0.167 0.000 0.967 19 S HN 0.302 nan 8.310 nan 0.000 0.495 20 A N 3.887 126.852 122.820 0.240 0.000 2.262 20 A HA 0.592 4.912 4.320 -0.000 0.000 0.273 20 A C 0.168 177.937 177.584 0.309 0.000 1.202 20 A CA -0.483 51.741 52.037 0.311 0.000 0.811 20 A CB 0.066 19.203 19.000 0.227 0.000 1.159 20 A HN 0.788 nan 8.150 nan 0.000 0.505 21 L N 0.183 121.551 121.223 0.241 0.000 2.379 21 L HA 0.232 4.572 4.340 -0.000 0.000 0.269 21 L C 0.249 177.245 176.870 0.209 0.000 1.084 21 L CA -0.481 54.406 54.840 0.078 0.000 0.802 21 L CB 0.863 42.804 42.059 -0.197 0.000 1.175 21 L HN 0.690 nan 8.230 nan 0.000 0.448 22 D N 1.371 121.864 120.400 0.155 0.000 2.374 22 D HA 0.014 4.654 4.640 -0.000 0.000 0.240 22 D C 1.053 177.413 176.300 0.099 0.000 1.229 22 D CA 0.003 54.095 54.000 0.154 0.000 0.895 22 D CB 0.537 41.410 40.800 0.123 0.000 1.046 22 D HN 0.514 nan 8.370 nan 0.000 0.498 23 H N 1.749 120.800 119.070 -0.031 0.000 2.456 23 H HA -0.075 4.481 4.556 -0.000 0.000 0.296 23 H C 1.631 176.902 175.328 -0.096 0.000 1.079 23 H CA 0.638 56.635 56.048 -0.084 0.000 1.322 23 H CB 0.619 30.327 29.762 -0.089 0.000 1.388 23 H HN 0.333 nan 8.280 nan 0.000 0.538 24 S N -0.042 115.679 115.700 0.034 0.000 2.368 24 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 24 S C 2.343 176.897 174.600 -0.076 0.000 1.029 24 S CA 0.969 59.144 58.200 -0.041 0.000 0.988 24 S CB -0.093 63.084 63.200 -0.039 0.000 0.838 24 S HN 0.324 nan 8.310 nan 0.000 0.462 25 S N 0.738 116.416 115.700 -0.037 0.000 2.402 25 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 25 S C 1.808 176.401 174.600 -0.011 0.000 1.021 25 S CA 0.803 58.986 58.200 -0.028 0.000 0.974 25 S CB -0.219 63.011 63.200 0.050 0.000 0.800 25 S HN 0.301 nan 8.310 nan 0.000 0.484 26 V N 1.721 121.611 119.914 -0.040 0.000 2.453 26 V HA -0.029 4.091 4.120 -0.000 0.000 0.247 26 V C 2.568 178.662 176.094 -0.000 0.000 1.048 26 V CA 1.839 64.125 62.300 -0.022 0.000 1.049 26 V CB -0.662 30.999 31.823 -0.270 0.000 0.672 26 V HN 0.448 nan 8.190 nan 0.000 0.457 27 R N 0.105 120.560 120.500 -0.076 0.000 2.073 27 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 27 R C 2.574 178.872 176.300 -0.004 0.000 1.134 27 R CA 1.555 57.624 56.100 -0.052 0.000 0.952 27 R CB -0.191 30.008 30.300 -0.169 0.000 0.850 27 R HN 0.381 nan 8.270 nan 0.000 0.433 28 R N -0.568 119.870 120.500 -0.103 0.000 2.083 28 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 28 R C 2.370 178.660 176.300 -0.016 0.000 1.137 28 R CA 1.526 57.523 56.100 -0.171 0.000 0.951 28 R CB -0.695 29.268 30.300 -0.562 0.000 0.851 28 R HN 0.435 nan 8.270 nan 0.000 0.434 29 G N 0.710 109.504 108.800 -0.009 0.000 2.469 29 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 29 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 29 G C 1.228 175.891 174.900 -0.395 0.000 1.136 29 G CA 0.642 45.744 45.100 0.004 0.000 0.759 29 G HN 0.318 nan 8.290 nan 0.000 0.562 30 F N 1.136 120.625 119.950 -0.768 0.000 2.126 30 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 30 F C 2.676 178.215 175.800 -0.436 0.000 1.096 30 F CA 2.105 59.451 58.000 -1.089 0.000 1.255 30 F CB -0.417 38.285 39.000 -0.496 0.000 0.997 30 F HN 0.275 nan 8.300 nan 0.000 0.479 31 Q N 0.024 119.586 119.800 -0.396 0.000 2.050 31 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 31 Q C 2.233 178.034 176.000 -0.332 0.000 0.980 31 Q CA 2.327 57.926 55.803 -0.341 0.000 0.840 31 Q CB -0.283 28.448 28.738 -0.011 0.000 0.898 31 Q HN 0.374 nan 8.270 nan 0.000 0.424 32 V N 0.460 120.267 119.914 -0.178 0.000 2.332 32 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 32 V C 2.025 178.002 176.094 -0.196 0.000 1.055 32 V CA 2.087 64.302 62.300 -0.142 0.000 1.038 32 V CB -0.867 30.949 31.823 -0.012 0.000 0.651 32 V HN 0.491 nan 8.190 nan 0.000 0.450 33 Y N 1.503 121.595 120.300 -0.347 0.000 2.133 33 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 33 Y C 2.634 178.323 175.900 -0.351 0.000 1.134 33 Y CA 2.246 60.186 58.100 -0.267 0.000 1.133 33 Y CB -0.393 37.935 38.460 -0.219 0.000 0.987 33 Y HN 0.196 nan 8.280 nan 0.000 0.502 34 K N -0.048 119.832 120.400 -0.866 0.000 2.097 34 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 34 K C 1.782 178.044 176.600 -0.563 0.000 1.049 34 K CA 2.116 57.890 56.287 -0.854 0.000 0.933 34 K CB -0.167 31.754 32.500 -0.966 0.000 0.717 34 K HN 0.522 nan 8.250 nan 0.000 0.442 35 Q N -0.715 118.821 119.800 -0.441 0.000 2.356 35 Q HA 0.058 4.398 4.340 -0.000 0.000 0.205 35 Q C 1.186 177.024 176.000 -0.269 0.000 0.901 35 Q CA 0.108 55.728 55.803 -0.306 0.000 0.938 35 Q CB 1.132 29.722 28.738 -0.246 0.000 1.081 35 Q HN 0.136 nan 8.270 nan 0.000 0.517 36 V N -1.726 118.016 119.914 -0.287 0.000 3.278 36 V HA -0.107 4.013 4.120 -0.000 0.000 0.215 36 V C 1.835 177.824 176.094 -0.174 0.000 1.287 36 V CA 0.440 62.614 62.300 -0.210 0.000 1.302 36 V CB -0.134 31.580 31.823 -0.182 0.000 1.228 36 V HN 0.321 nan 8.190 nan 0.000 0.523 37 C N 1.773 120.991 119.300 -0.137 0.000 2.440 37 C HA -0.084 4.376 4.460 -0.000 0.000 0.278 37 C C 3.053 178.001 174.990 -0.070 0.000 1.295 37 C CA 1.133 60.173 59.018 0.038 0.000 1.738 37 C CB -1.234 26.678 27.740 0.287 0.000 1.987 37 C HN 0.722 nan 8.230 nan 0.000 0.492 38 S N 1.895 117.278 115.700 -0.528 0.000 2.571 38 S HA 0.006 4.476 4.470 -0.000 0.000 0.245 38 S C 1.620 176.066 174.600 -0.257 0.000 0.976 38 S CA 1.085 58.970 58.200 -0.525 0.000 0.954 38 S CB -0.440 62.191 63.200 -0.949 0.000 0.756 38 S HN 0.673 nan 8.310 nan 0.000 0.535 39 A N -0.097 122.593 122.820 -0.216 0.000 2.067 39 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 39 A C 1.955 179.419 177.584 -0.200 0.000 1.156 39 A CA 0.950 52.870 52.037 -0.195 0.000 0.683 39 A CB -0.653 18.260 19.000 -0.146 0.000 0.808 39 A HN 0.746 nan 8.150 nan 0.000 0.455 40 C N -2.051 117.165 119.300 -0.138 0.000 3.919 40 C HA 0.343 4.803 4.460 -0.000 0.000 0.422 40 C C 0.282 175.233 174.990 -0.064 0.000 1.533 40 C CA -0.743 58.239 59.018 -0.060 0.000 2.014 40 C CB -0.669 26.987 27.740 -0.140 0.000 2.967 40 C HN 0.513 nan 8.230 nan 0.000 0.692 41 H N 2.074 121.235 119.070 0.151 0.000 2.459 41 H HA 0.482 5.038 4.556 -0.000 0.000 0.332 41 H C 0.077 175.573 175.328 0.279 0.000 1.094 41 H CA 0.330 56.518 56.048 0.233 0.000 1.224 41 H CB 1.796 31.729 29.762 0.283 0.000 1.449 41 H HN 0.382 nan 8.280 nan 0.000 0.484 42 S N 2.080 118.009 115.700 0.381 0.000 2.672 42 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 42 S C 0.411 175.183 174.600 0.286 0.000 1.207 42 S CA -0.935 57.450 58.200 0.308 0.000 1.002 42 S CB 1.736 65.061 63.200 0.209 0.000 0.998 42 S HN 0.679 nan 8.310 nan 0.000 0.542 43 M N 1.594 121.346 119.600 0.254 0.000 3.600 43 M HA 0.291 4.770 4.480 -0.000 0.000 0.397 43 M C -0.588 175.758 176.300 0.077 0.000 1.860 43 M CA -0.254 55.128 55.300 0.135 0.000 0.514 43 M CB 0.288 32.962 32.600 0.123 0.000 1.473 43 M HN 0.695 nan 8.290 nan 0.000 0.485 44 D N 0.841 121.243 120.400 0.003 0.000 2.203 44 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 44 D C 0.536 176.567 176.300 -0.448 0.000 0.997 44 D CA 1.991 55.846 54.000 -0.241 0.000 0.863 44 D CB -0.114 40.436 40.800 -0.417 0.000 0.928 44 D HN 0.622 nan 8.370 nan 0.000 0.458 45 Y N -0.175 120.038 120.300 -0.145 0.000 2.470 45 Y HA 0.207 4.757 4.550 -0.000 0.000 0.284 45 Y C 0.407 176.240 175.900 -0.113 0.000 1.188 45 Y CA -0.235 57.771 58.100 -0.156 0.000 1.269 45 Y CB 0.478 38.797 38.460 -0.236 0.000 1.094 45 Y HN -0.283 nan 8.280 nan 0.000 0.518 46 V N 0.313 120.143 119.914 -0.141 0.000 2.495 46 V HA 0.813 4.933 4.120 -0.000 0.000 0.298 46 V C 0.032 175.547 176.094 -0.966 0.000 1.031 46 V CA -1.270 60.715 62.300 -0.525 0.000 0.871 46 V CB 1.291 32.703 31.823 -0.685 0.000 0.988 46 V HN 0.146 nan 8.190 nan 0.000 0.432 47 A N 2.655 124.908 122.820 -0.945 0.000 2.322 47 A HA 0.817 5.137 4.320 -0.000 0.000 0.327 47 A C 0.255 177.440 177.584 -0.665 0.000 1.134 47 A CA -0.508 50.907 52.037 -1.035 0.000 0.831 47 A CB 0.699 18.990 19.000 -1.181 0.000 1.288 47 A HN 0.670 nan 8.150 nan 0.000 0.472 48 F N 0.359 120.196 119.950 -0.188 0.000 2.202 48 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 48 F C 2.632 178.397 175.800 -0.059 0.000 1.082 48 F CA 2.054 60.078 58.000 0.039 0.000 1.313 48 F CB -0.114 38.942 39.000 0.093 0.000 1.024 48 F HN 0.762 nan 8.300 nan 0.000 0.495 49 R N 0.465 120.989 120.500 0.041 0.000 2.120 49 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 49 R C 1.578 177.886 176.300 0.014 0.000 1.123 49 R CA 1.631 57.739 56.100 0.013 0.000 0.975 49 R CB -0.898 29.384 30.300 -0.031 0.000 0.866 49 R HN 0.224 nan 8.270 nan 0.000 0.446 50 N N 1.234 119.922 118.700 -0.019 0.000 2.272 50 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 50 N C 1.829 177.477 175.510 0.231 0.000 1.014 50 N CA 1.154 54.257 53.050 0.089 0.000 0.870 50 N CB -0.092 38.413 38.487 0.029 0.000 0.975 50 N HN 0.338 nan 8.380 nan 0.000 0.433 51 L N 0.985 122.278 121.223 0.117 0.000 2.056 51 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 51 L C 0.860 177.760 176.870 0.051 0.000 1.078 51 L CA 0.345 55.187 54.840 0.004 0.000 0.749 51 L CB -0.410 41.511 42.059 -0.230 0.000 0.901 51 L HN 0.022 nan 8.230 nan 0.000 0.433 52 I N 0.938 121.546 120.570 0.063 0.000 2.919 52 I HA -0.147 4.023 4.170 -0.000 0.000 0.303 52 I C 1.567 177.729 176.117 0.075 0.000 1.221 52 I CA 1.041 62.384 61.300 0.070 0.000 1.444 52 I CB -0.161 37.872 38.000 0.056 0.000 1.331 52 I HN 0.435 nan 8.210 nan 0.000 0.572 53 G N 3.741 112.579 108.800 0.063 0.000 2.186 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.266 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.266 53 G C 0.567 175.515 174.900 0.079 0.000 0.982 53 G CA 0.571 45.705 45.100 0.057 0.000 0.670 53 G HN 0.512 nan 8.290 nan 0.000 0.533 54 V N -0.657 119.309 119.914 0.087 0.000 2.950 54 V HA 0.214 4.334 4.120 -0.000 0.000 0.231 54 V C 2.268 178.405 176.094 0.072 0.000 1.205 54 V CA 2.471 64.840 62.300 0.115 0.000 1.239 54 V CB 0.406 32.243 31.823 0.023 0.000 1.050 54 V HN 0.751 nan 8.190 nan 0.000 0.498 55 T N -2.974 111.561 114.554 -0.031 0.000 2.966 55 T HA 0.323 4.673 4.350 -0.000 0.000 0.254 55 T C 0.312 174.908 174.700 -0.174 0.000 0.961 55 T CA 0.114 62.164 62.100 -0.083 0.000 0.915 55 T CB 0.250 69.049 68.868 -0.114 0.000 1.186 55 T HN 0.456 nan 8.240 nan 0.000 0.505 56 H N 1.461 120.477 119.070 -0.090 0.000 2.946 56 H HA 0.663 5.219 4.556 -0.000 0.000 0.365 56 H C 0.024 175.338 175.328 -0.024 0.000 1.197 56 H CA -0.484 55.532 56.048 -0.054 0.000 1.131 56 H CB 1.506 31.228 29.762 -0.067 0.000 1.849 56 H HN 0.240 nan 8.280 nan 0.000 0.555 57 T N -2.506 112.114 114.554 0.110 0.000 2.847 57 T HA 0.111 4.461 4.350 -0.000 0.000 0.279 57 T C 1.264 176.008 174.700 0.073 0.000 0.984 57 T CA -0.538 61.600 62.100 0.064 0.000 0.988 57 T CB 1.231 70.122 68.868 0.038 0.000 1.040 57 T HN 0.809 nan 8.240 nan 0.000 0.528 58 E N 0.452 120.680 120.200 0.048 0.000 2.077 58 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 58 E C 2.278 178.899 176.600 0.034 0.000 0.989 58 E CA 1.227 57.651 56.400 0.039 0.000 0.800 58 E CB -0.645 29.071 29.700 0.028 0.000 0.746 58 E HN 0.780 nan 8.360 nan 0.000 0.452 59 A N 1.076 123.915 122.820 0.032 0.000 1.865 59 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 59 A C 1.990 179.594 177.584 0.034 0.000 1.191 59 A CA 1.839 53.891 52.037 0.025 0.000 0.623 59 A CB -0.668 18.345 19.000 0.022 0.000 0.826 59 A HN 0.368 nan 8.150 nan 0.000 0.444 60 E N -0.356 119.881 120.200 0.062 0.000 2.085 60 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 60 E C 2.322 178.965 176.600 0.070 0.000 0.994 60 E CA 1.068 57.527 56.400 0.099 0.000 0.801 60 E CB -0.314 29.500 29.700 0.191 0.000 0.743 60 E HN 0.629 nan 8.360 nan 0.000 0.453 61 A N 1.638 124.489 122.820 0.053 0.000 1.877 61 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 61 A C 2.069 179.641 177.584 -0.020 0.000 1.186 61 A CA 1.766 53.811 52.037 0.014 0.000 0.620 61 A CB -0.434 18.590 19.000 0.039 0.000 0.822 61 A HN 0.094 nan 8.150 nan 0.000 0.443 62 K N -0.304 120.085 120.400 -0.019 0.000 2.032 62 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 62 K C 2.190 178.732 176.600 -0.097 0.000 1.048 62 K CA 1.394 57.648 56.287 -0.054 0.000 0.927 62 K CB -0.387 32.098 32.500 -0.025 0.000 0.712 62 K HN 0.360 nan 8.250 nan 0.000 0.441 63 A N 1.578 124.365 122.820 -0.056 0.000 1.865 63 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 63 A C 2.187 179.707 177.584 -0.107 0.000 1.191 63 A CA 1.666 53.669 52.037 -0.057 0.000 0.623 63 A CB -0.866 18.128 19.000 -0.011 0.000 0.826 63 A HN 0.370 nan 8.150 nan 0.000 0.444 64 L N -0.888 120.280 121.223 -0.092 0.000 2.051 64 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 64 L C 3.086 179.661 176.870 -0.492 0.000 1.076 64 L CA 1.371 56.143 54.840 -0.113 0.000 0.758 64 L CB -0.503 41.598 42.059 0.070 0.000 0.890 64 L HN 0.496 nan 8.230 nan 0.000 0.433 65 A N -0.426 121.918 122.820 -0.793 0.000 1.930 65 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 65 A C 2.066 179.351 177.584 -0.499 0.000 1.175 65 A CA 1.394 52.729 52.037 -1.170 0.000 0.627 65 A CB -0.377 18.140 19.000 -0.804 0.000 0.815 65 A HN 0.482 nan 8.150 nan 0.000 0.443 66 E N -0.059 119.972 120.200 -0.280 0.000 2.338 66 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 66 E C 1.489 178.021 176.600 -0.113 0.000 1.007 66 E CA 0.753 57.065 56.400 -0.147 0.000 0.849 66 E CB -0.112 29.532 29.700 -0.094 0.000 0.774 66 E HN 0.704 nan 8.360 nan 0.000 0.506 67 E N 0.473 120.592 120.200 -0.134 0.000 2.409 67 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 67 E C 0.088 176.653 176.600 -0.057 0.000 1.024 67 E CA 0.255 56.608 56.400 -0.079 0.000 0.861 67 E CB 0.432 30.093 29.700 -0.065 0.000 0.788 67 E HN -0.004 nan 8.360 nan 0.000 0.521 68 V N 1.676 121.547 119.914 -0.073 0.000 2.732 68 V HA 0.172 4.292 4.120 -0.000 0.000 0.310 68 V C 0.048 176.141 176.094 -0.002 0.000 1.053 68 V CA -0.739 61.554 62.300 -0.011 0.000 0.957 68 V CB 1.949 33.805 31.823 0.056 0.000 1.018 68 V HN -0.029 nan 8.190 nan 0.000 0.452 69 E N 2.560 122.771 120.200 0.017 0.000 2.151 69 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 69 E C -0.783 175.835 176.600 0.030 0.000 0.936 69 E CA -0.280 56.133 56.400 0.021 0.000 0.777 69 E CB 2.024 31.735 29.700 0.018 0.000 1.108 69 E HN 0.579 nan 8.360 nan 0.000 0.401 70 V N 0.203 120.133 119.914 0.026 0.000 2.864 70 V HA 0.477 4.597 4.120 -0.000 0.000 0.314 70 V C -0.049 176.021 176.094 -0.041 0.000 1.073 70 V CA -1.165 61.145 62.300 0.017 0.000 0.956 70 V CB 1.889 33.737 31.823 0.041 0.000 1.023 70 V HN 0.569 nan 8.190 nan 0.000 0.435 71 Q N 1.604 121.362 119.800 -0.070 0.000 2.259 71 Q HA 0.407 4.747 4.340 -0.000 0.000 0.249 71 Q C -1.002 174.839 176.000 -0.264 0.000 0.914 71 Q CA -0.179 55.526 55.803 -0.164 0.000 0.904 71 Q CB 1.295 29.965 28.738 -0.114 0.000 1.213 71 Q HN 0.983 nan 8.270 nan 0.000 0.428 72 D N 1.018 121.078 120.400 -0.567 0.000 2.798 72 D HA 0.687 5.327 4.640 -0.000 0.000 0.308 72 D C -0.470 175.309 176.300 -0.868 0.000 1.187 72 D CA 0.599 54.204 54.000 -0.657 0.000 1.033 72 D CB 1.892 42.296 40.800 -0.661 0.000 1.445 72 D HN 0.801 nan 8.370 nan 0.000 0.550 73 G N 0.483 108.986 108.800 -0.495 0.000 2.466 73 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.316 73 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.316 73 G C -2.546 172.356 174.900 0.003 0.000 1.270 73 G CA -0.415 44.645 45.100 -0.065 0.000 0.982 73 G HN 0.496 nan 8.290 nan 0.000 0.506 74 P HA 0.376 nan 4.420 nan 0.000 0.272 74 P C -0.373 177.053 177.300 0.210 0.000 1.230 74 P CA 0.468 63.639 63.100 0.118 0.000 0.788 74 P CB 0.792 32.534 31.700 0.071 0.000 0.949 75 D N 0.755 121.305 120.400 0.250 0.000 2.430 75 D HA 0.027 4.667 4.640 -0.000 0.000 0.285 75 D C 0.920 177.268 176.300 0.081 0.000 1.210 75 D CA -0.132 53.970 54.000 0.171 0.000 1.080 75 D CB -0.322 40.529 40.800 0.084 0.000 1.134 75 D HN 0.226 nan 8.370 nan 0.000 0.562 76 E N -1.129 119.090 120.200 0.032 0.000 2.268 76 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 76 E C 0.936 177.550 176.600 0.024 0.000 0.995 76 E CA 0.812 57.224 56.400 0.020 0.000 0.836 76 E CB -0.237 29.462 29.700 -0.001 0.000 0.763 76 E HN 0.308 nan 8.360 nan 0.000 0.491 77 N N -0.277 118.442 118.700 0.031 0.000 2.280 77 N HA 0.077 4.817 4.740 -0.000 0.000 0.192 77 N C 0.614 176.147 175.510 0.040 0.000 1.109 77 N CA 0.815 53.883 53.050 0.030 0.000 0.855 77 N CB 1.226 39.729 38.487 0.027 0.000 0.974 77 N HN 0.234 nan 8.380 nan 0.000 0.482 78 G N 1.072 109.904 108.800 0.053 0.000 2.160 78 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 78 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 78 G C -0.346 174.591 174.900 0.063 0.000 1.022 78 G CA -0.098 45.034 45.100 0.053 0.000 0.741 78 G HN 0.192 nan 8.290 nan 0.000 0.508 79 E N -0.422 119.833 120.200 0.092 0.000 2.214 79 E HA 0.578 4.928 4.350 -0.000 0.000 0.274 79 E C 0.665 177.360 176.600 0.158 0.000 0.977 79 E CA -0.710 55.754 56.400 0.106 0.000 0.827 79 E CB 1.591 31.355 29.700 0.106 0.000 1.130 79 E HN 0.319 nan 8.360 nan 0.000 0.394 80 L N 3.413 124.692 121.223 0.094 0.000 2.334 80 L HA 0.428 4.768 4.340 -0.000 0.000 0.277 80 L C -0.064 176.857 176.870 0.086 0.000 1.075 80 L CA -0.590 54.260 54.840 0.016 0.000 0.804 80 L CB 0.149 42.181 42.059 -0.045 0.000 1.174 80 L HN 0.455 nan 8.230 nan 0.000 0.438 81 F N 0.675 120.633 119.950 0.013 0.000 2.650 81 F HA 0.725 5.252 4.527 -0.000 0.000 0.320 81 F C -0.736 175.073 175.800 0.014 0.000 1.091 81 F CA -1.357 56.651 58.000 0.012 0.000 0.962 81 F CB 1.156 40.162 39.000 0.010 0.000 1.363 81 F HN 0.098 nan 8.300 nan 0.000 0.482 82 M N 1.879 121.603 119.600 0.206 0.000 2.573 82 M HA 0.621 5.101 4.480 -0.000 0.000 0.309 82 M C -0.482 175.966 176.300 0.247 0.000 1.202 82 M CA -0.428 54.935 55.300 0.106 0.000 0.975 82 M CB 1.960 34.608 32.600 0.080 0.000 1.600 82 M HN 0.984 nan 8.290 nan 0.000 0.479 83 R N 0.576 121.156 120.500 0.134 0.000 2.712 83 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 83 R C -3.208 173.135 176.300 0.072 0.000 1.032 83 R CA -1.466 54.724 56.100 0.151 0.000 0.874 83 R CB 1.267 31.704 30.300 0.228 0.000 1.256 83 R HN 0.308 nan 8.270 nan 0.000 0.468 84 P HA 0.107 nan 4.420 nan 0.000 0.275 84 P C -0.005 177.296 177.300 0.002 0.000 1.228 84 P CA 0.088 63.196 63.100 0.013 0.000 0.786 84 P CB 0.986 32.688 31.700 0.003 0.000 0.927 85 G N 2.664 111.443 108.800 -0.035 0.000 2.664 85 G HA2 0.216 4.176 3.960 -0.000 0.000 0.242 85 G HA3 0.216 4.176 3.960 -0.000 0.000 0.242 85 G C -0.440 174.421 174.900 -0.065 0.000 1.225 85 G CA -0.395 44.675 45.100 -0.049 0.000 0.849 85 G HN 0.457 nan 8.290 nan 0.000 0.581 86 K N 0.114 120.501 120.400 -0.022 0.000 2.385 86 K HA 0.279 4.599 4.320 -0.000 0.000 0.248 86 K C 1.479 178.093 176.600 0.023 0.000 0.955 86 K CA -0.820 55.462 56.287 -0.008 0.000 0.816 86 K CB 2.558 35.073 32.500 0.025 0.000 1.250 86 K HN 0.464 nan 8.250 nan 0.000 0.434 87 I N -1.324 119.258 120.570 0.020 0.000 2.657 87 I HA -0.236 3.934 4.170 -0.000 0.000 0.261 87 I C 1.586 177.742 176.117 0.064 0.000 1.212 87 I CA 1.514 62.864 61.300 0.083 0.000 1.453 87 I CB -0.408 37.622 38.000 0.051 0.000 1.092 87 I HN 0.455 nan 8.210 nan 0.000 0.452 88 S N -0.608 115.108 115.700 0.026 0.000 2.603 88 S HA 0.071 4.541 4.470 -0.000 0.000 0.220 88 S C 0.493 175.063 174.600 -0.050 0.000 0.967 88 S CA -0.327 57.855 58.200 -0.029 0.000 0.920 88 S CB -0.558 62.648 63.200 0.009 0.000 0.773 88 S HN 0.391 nan 8.310 nan 0.000 0.529 89 D N 1.191 121.631 120.400 0.068 0.000 2.304 89 D HA 0.333 4.973 4.640 -0.000 0.000 0.247 89 D C -0.538 175.787 176.300 0.041 0.000 1.089 89 D CA -0.105 53.985 54.000 0.150 0.000 0.910 89 D CB 0.554 41.512 40.800 0.263 0.000 1.199 89 D HN 0.238 nan 8.370 nan 0.000 0.426 90 Y N 0.240 120.580 120.300 0.066 0.000 2.326 90 Y HA 0.197 4.747 4.550 -0.000 0.000 0.324 90 Y C 0.810 176.737 175.900 0.045 0.000 1.291 90 Y CA -0.747 57.285 58.100 -0.114 0.000 1.348 90 Y CB 0.428 38.793 38.460 -0.159 0.000 1.294 90 Y HN 0.182 nan 8.280 nan 0.000 0.525 91 F N 2.221 122.144 119.950 -0.045 0.000 2.608 91 F HA 0.129 4.655 4.527 -0.000 0.000 0.380 91 F C -1.768 174.110 175.800 0.130 0.000 1.083 91 F CA -3.052 54.937 58.000 -0.019 0.000 1.266 91 F CB -0.877 38.150 39.000 0.044 0.000 1.076 91 F HN 0.208 nan 8.300 nan 0.000 0.574 92 P HA 0.054 nan 4.420 nan 0.000 0.266 92 P C -0.691 176.703 177.300 0.156 0.000 1.195 92 P CA -0.138 63.092 63.100 0.217 0.000 0.768 92 P CB 0.437 32.241 31.700 0.174 0.000 0.838 93 K N 4.247 124.705 120.400 0.097 0.000 2.205 93 K HA 0.204 4.524 4.320 -0.000 0.000 0.279 93 K C -1.651 174.922 176.600 -0.044 0.000 1.027 93 K CA -1.328 54.996 56.287 0.062 0.000 0.932 93 K CB 0.280 32.820 32.500 0.066 0.000 1.032 93 K HN 0.303 nan 8.250 nan 0.000 0.466 94 P HA -0.062 nan 4.420 nan 0.000 0.225 94 P C -0.899 175.975 177.300 -0.709 0.000 1.156 94 P CA 0.997 63.780 63.100 -0.529 0.000 0.787 94 P CB 0.246 31.474 31.700 -0.787 0.000 0.802 95 Y N -3.376 116.941 120.300 0.028 0.000 2.524 95 Y HA 0.348 4.897 4.550 -0.000 0.000 0.347 95 Y C -1.740 174.174 175.900 0.022 0.000 1.005 95 Y CA -2.516 55.596 58.100 0.020 0.000 1.025 95 Y CB 0.350 38.818 38.460 0.014 0.000 1.275 95 Y HN -0.296 nan 8.280 nan 0.000 0.460 96 P HA -0.084 nan 4.420 nan 0.000 0.220 96 P C -0.958 176.394 177.300 0.086 0.000 1.148 96 P CA 1.411 64.568 63.100 0.095 0.000 0.803 96 P CB 0.222 31.965 31.700 0.073 0.000 0.782 97 N N -5.245 113.516 118.700 0.102 0.000 2.859 97 N HA 0.151 4.891 4.740 -0.000 0.000 0.250 97 N C -2.672 172.870 175.510 0.052 0.000 1.341 97 N CA -1.721 51.369 53.050 0.067 0.000 0.881 97 N CB -0.004 38.507 38.487 0.039 0.000 1.516 97 N HN -0.324 nan 8.380 nan 0.000 0.503 98 P HA -0.198 nan 4.420 nan 0.000 0.217 98 P C 0.399 177.672 177.300 -0.045 0.000 1.148 98 P CA 1.513 64.614 63.100 0.002 0.000 0.828 98 P CB 0.341 32.053 31.700 0.021 0.000 0.783 99 E N 0.733 120.918 120.200 -0.024 0.000 2.038 99 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 99 E C 2.407 178.965 176.600 -0.070 0.000 1.000 99 E CA 1.900 58.279 56.400 -0.035 0.000 0.803 99 E CB -1.389 28.303 29.700 -0.012 0.000 0.750 99 E HN 0.235 nan 8.360 nan 0.000 0.448 100 A N 0.929 123.715 122.820 -0.056 0.000 1.908 100 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 100 A C 2.371 179.783 177.584 -0.287 0.000 1.181 100 A CA 2.153 54.147 52.037 -0.072 0.000 0.627 100 A CB -0.998 18.025 19.000 0.039 0.000 0.818 100 A HN 0.288 nan 8.150 nan 0.000 0.445 101 A N -0.072 122.472 122.820 -0.460 0.000 1.851 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 101 A C 2.253 179.477 177.584 -0.600 0.000 1.195 101 A CA 1.769 53.173 52.037 -1.056 0.000 0.622 101 A CB -0.586 18.072 19.000 -0.570 0.000 0.831 101 A HN 0.558 nan 8.150 nan 0.000 0.444 102 R N -0.675 119.651 120.500 -0.290 0.000 2.083 102 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 102 R C 2.454 178.664 176.300 -0.149 0.000 1.137 102 R CA 1.309 57.309 56.100 -0.166 0.000 0.951 102 R CB -0.603 29.646 30.300 -0.086 0.000 0.851 102 R HN 0.530 nan 8.270 nan 0.000 0.434 103 A N 1.010 123.745 122.820 -0.142 0.000 2.032 103 A HA -0.141 4.179 4.320 -0.000 0.000 0.221 103 A C 2.019 179.549 177.584 -0.091 0.000 1.165 103 A CA 1.861 53.843 52.037 -0.092 0.000 0.645 103 A CB -0.378 18.581 19.000 -0.069 0.000 0.807 103 A HN 0.425 nan 8.150 nan 0.000 0.453 104 A N -1.493 121.230 122.820 -0.160 0.000 2.423 104 A HA 0.302 4.622 4.320 -0.000 0.000 0.246 104 A C 0.624 178.160 177.584 -0.081 0.000 1.278 104 A CA -0.093 51.889 52.037 -0.092 0.000 0.903 104 A CB -0.002 18.974 19.000 -0.040 0.000 0.997 104 A HN 0.417 nan 8.150 nan 0.000 0.510 105 N N 1.104 119.744 118.700 -0.101 0.000 2.545 105 N HA 0.037 4.777 4.740 -0.000 0.000 0.283 105 N C -0.869 174.621 175.510 -0.034 0.000 1.596 105 N CA -0.255 52.757 53.050 -0.063 0.000 0.862 105 N CB 0.372 38.804 38.487 -0.092 0.000 1.422 105 N HN 0.286 nan 8.380 nan 0.000 0.489 106 N N 0.764 119.450 118.700 -0.023 0.000 2.735 106 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 106 N C 0.970 176.477 175.510 -0.005 0.000 1.083 106 N CA 1.247 54.294 53.050 -0.004 0.000 0.703 106 N CB -1.390 37.108 38.487 0.018 0.000 1.005 106 N HN 0.647 nan 8.380 nan 0.000 0.550 107 G N -1.973 106.813 108.800 -0.024 0.000 2.184 107 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.264 107 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.264 107 G C 0.253 175.148 174.900 -0.009 0.000 0.975 107 G CA 1.030 46.119 45.100 -0.017 0.000 0.642 107 G HN 1.191 nan 8.290 nan 0.000 0.536 108 A N -0.417 122.396 122.820 -0.012 0.000 2.304 108 A HA 0.793 5.113 4.320 -0.000 0.000 0.301 108 A C -0.150 177.425 177.584 -0.016 0.000 1.132 108 A CA -0.306 51.735 52.037 0.006 0.000 0.819 108 A CB 1.260 20.267 19.000 0.012 0.000 1.094 108 A HN 1.343 nan 8.150 nan 0.000 0.492 109 L N 4.397 125.633 121.223 0.021 0.000 2.295 109 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 109 L C -2.206 174.714 176.870 0.084 0.000 1.018 109 L CA -2.146 52.708 54.840 0.023 0.000 0.841 109 L CB 1.188 43.270 42.059 0.040 0.000 1.218 109 L HN 0.458 nan 8.230 nan 0.000 0.424 110 P HA 0.245 nan 4.420 nan 0.000 0.275 110 P C -2.659 174.838 177.300 0.327 0.000 1.276 110 P CA -1.103 62.103 63.100 0.177 0.000 0.782 110 P CB 0.124 31.724 31.700 -0.166 0.000 0.851 111 P HA -0.023 nan 4.420 nan 0.000 0.268 111 P C -0.023 177.450 177.300 0.287 0.000 1.208 111 P CA 0.124 63.379 63.100 0.257 0.000 0.777 111 P CB 0.973 32.787 31.700 0.189 0.000 0.875 112 D N 1.459 121.987 120.400 0.212 0.000 2.414 112 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 112 D C 0.717 177.080 176.300 0.105 0.000 1.129 112 D CA -0.062 54.053 54.000 0.192 0.000 0.885 112 D CB 0.683 41.593 40.800 0.184 0.000 1.198 112 D HN 0.294 nan 8.370 nan 0.000 0.437 113 L N 2.789 124.040 121.223 0.046 0.000 2.628 113 L HA 0.010 4.350 4.340 -0.000 0.000 0.229 113 L C 2.301 179.092 176.870 -0.133 0.000 1.137 113 L CA -0.239 54.564 54.840 -0.061 0.000 0.909 113 L CB 0.069 42.062 42.059 -0.111 0.000 1.137 113 L HN 0.302 nan 8.230 nan 0.000 0.470 114 S N -0.141 115.477 115.700 -0.137 0.000 2.383 114 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 114 S C 1.038 175.283 174.600 -0.592 0.000 1.030 114 S CA 1.622 59.598 58.200 -0.373 0.000 1.002 114 S CB -0.159 62.861 63.200 -0.300 0.000 0.829 114 S HN 0.492 nan 8.310 nan 0.000 0.467 115 Y N -0.864 119.353 120.300 -0.138 0.000 2.719 115 Y HA 0.403 4.953 4.550 -0.000 0.000 0.251 115 Y C 1.218 177.047 175.900 -0.117 0.000 1.159 115 Y CA -0.669 57.333 58.100 -0.164 0.000 1.166 115 Y CB 0.127 38.470 38.460 -0.194 0.000 1.219 115 Y HN 0.092 nan 8.280 nan 0.000 0.551 116 I N 0.596 121.168 120.570 0.004 0.000 2.264 116 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 116 I C 2.304 178.431 176.117 0.017 0.000 1.111 116 I CA 1.665 62.976 61.300 0.017 0.000 1.382 116 I CB -0.257 37.744 38.000 0.000 0.000 1.060 116 I HN 0.198 nan 8.210 nan 0.000 0.418 117 V N -1.406 118.496 119.914 -0.020 0.000 2.913 117 V HA -0.083 4.037 4.120 -0.000 0.000 0.260 117 V C 1.841 177.916 176.094 -0.032 0.000 1.098 117 V CA 1.876 64.163 62.300 -0.022 0.000 1.121 117 V CB -1.122 30.652 31.823 -0.081 0.000 0.714 117 V HN 0.385 nan 8.190 nan 0.000 0.487 118 N N 0.848 119.530 118.700 -0.030 0.000 2.356 118 N HA 0.316 5.056 4.740 -0.000 0.000 0.178 118 N C 1.503 176.956 175.510 -0.095 0.000 1.075 118 N CA 1.110 54.125 53.050 -0.058 0.000 0.889 118 N CB 0.436 38.901 38.487 -0.038 0.000 0.999 118 N HN 0.611 nan 8.380 nan 0.000 0.464 119 A N 0.045 122.827 122.820 -0.062 0.000 2.307 119 A HA 0.233 4.553 4.320 -0.000 0.000 0.218 119 A C 0.315 177.831 177.584 -0.113 0.000 1.228 119 A CA 0.231 52.216 52.037 -0.086 0.000 0.857 119 A CB 0.283 19.266 19.000 -0.028 0.000 0.897 119 A HN -0.103 nan 8.150 nan 0.000 0.495 120 R N 0.051 120.479 120.500 -0.120 0.000 2.575 120 R HA 0.329 4.669 4.340 -0.000 0.000 0.293 120 R C -1.536 174.647 176.300 -0.196 0.000 0.983 120 R CA -0.633 55.369 56.100 -0.163 0.000 0.887 120 R CB 0.589 30.855 30.300 -0.057 0.000 1.184 120 R HN 0.448 nan 8.270 nan 0.000 0.445 121 H N 0.065 119.006 119.070 -0.215 0.000 2.929 121 H HA 0.237 4.793 4.556 -0.000 0.000 0.317 121 H C 1.416 176.661 175.328 -0.139 0.000 1.031 121 H CA 2.177 58.122 56.048 -0.171 0.000 1.466 121 H CB 0.656 30.291 29.762 -0.211 0.000 1.482 121 H HN 0.948 nan 8.280 nan 0.000 0.561 122 G N 1.762 110.611 108.800 0.082 0.000 2.259 122 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 122 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 122 G C 0.967 175.968 174.900 0.167 0.000 1.001 122 G CA 0.147 45.337 45.100 0.150 0.000 0.627 122 G HN 1.291 nan 8.290 nan 0.000 0.501 123 G N 1.311 110.178 108.800 0.112 0.000 2.614 123 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.303 123 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.303 123 G C 1.218 176.173 174.900 0.091 0.000 1.270 123 G CA 1.840 46.979 45.100 0.066 0.000 0.988 123 G HN 1.637 nan 8.290 nan 0.000 0.551 124 E N 0.583 120.738 120.200 -0.074 0.000 2.118 124 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 124 E C 1.758 178.477 176.600 0.198 0.000 0.992 124 E CA 2.000 58.306 56.400 -0.157 0.000 0.804 124 E CB -0.549 28.631 29.700 -0.867 0.000 0.741 124 E HN 0.572 nan 8.360 nan 0.000 0.458 125 D N 0.558 121.168 120.400 0.350 0.000 2.116 125 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 125 D C 1.824 178.359 176.300 0.392 0.000 0.998 125 D CA 1.366 55.702 54.000 0.561 0.000 0.836 125 D CB -0.564 40.553 40.800 0.530 0.000 0.951 125 D HN 0.352 nan 8.370 nan 0.000 0.449 126 Y N 1.172 121.583 120.300 0.185 0.000 2.263 126 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 126 Y C 2.096 178.048 175.900 0.087 0.000 1.130 126 Y CA 0.902 59.068 58.100 0.111 0.000 1.179 126 Y CB -0.260 38.264 38.460 0.106 0.000 0.998 126 Y HN -0.203 nan 8.280 nan 0.000 0.532 127 V N 0.082 119.984 119.914 -0.020 0.000 2.427 127 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 127 V C 2.141 178.184 176.094 -0.085 0.000 1.051 127 V CA 1.953 64.174 62.300 -0.133 0.000 1.048 127 V CB -0.992 30.849 31.823 0.032 0.000 0.666 127 V HN 0.486 nan 8.190 nan 0.000 0.456 128 F N 1.229 121.127 119.950 -0.087 0.000 2.084 128 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 128 F C 2.652 178.316 175.800 -0.226 0.000 1.111 128 F CA 1.941 59.866 58.000 -0.125 0.000 1.224 128 F CB -0.312 38.570 39.000 -0.196 0.000 0.991 128 F HN 0.045 nan 8.300 nan 0.000 0.471 129 S N 0.640 116.274 115.700 -0.110 0.000 2.400 129 S HA -0.214 4.256 4.470 -0.000 0.000 0.232 129 S C 1.887 176.204 174.600 -0.473 0.000 1.025 129 S CA 1.487 59.434 58.200 -0.422 0.000 0.993 129 S CB -0.640 62.000 63.200 -0.934 0.000 0.808 129 S HN 0.411 nan 8.310 nan 0.000 0.478 130 L N 1.349 122.306 121.223 -0.444 0.000 2.044 130 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 130 L C 1.974 178.709 176.870 -0.224 0.000 1.075 130 L CA 1.432 56.070 54.840 -0.336 0.000 0.747 130 L CB -0.367 41.396 42.059 -0.492 0.000 0.903 130 L HN 0.254 nan 8.230 nan 0.000 0.435 131 L N -0.738 120.369 121.223 -0.192 0.000 2.083 131 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 131 L C 1.933 178.780 176.870 -0.039 0.000 1.083 131 L CA 1.772 56.573 54.840 -0.065 0.000 0.752 131 L CB -0.921 41.049 42.059 -0.148 0.000 0.899 131 L HN 0.523 nan 8.230 nan 0.000 0.433 132 T N -4.239 110.180 114.554 -0.224 0.000 3.186 132 T HA 0.205 4.555 4.350 -0.000 0.000 0.257 132 T C 1.059 175.778 174.700 0.032 0.000 1.029 132 T CA 0.265 62.276 62.100 -0.147 0.000 0.916 132 T CB 0.366 69.002 68.868 -0.386 0.000 1.041 132 T HN 0.263 nan 8.240 nan 0.000 0.562 133 G N 0.008 108.861 108.800 0.087 0.000 3.651 133 G HA2 0.347 4.307 3.960 -0.000 0.000 0.279 133 G HA3 0.347 4.307 3.960 -0.000 0.000 0.279 133 G C -0.390 174.606 174.900 0.161 0.000 1.024 133 G CA -0.558 44.662 45.100 0.199 0.000 0.813 133 G HN 0.464 nan 8.290 nan 0.000 0.518 134 Y N 0.454 120.822 120.300 0.114 0.000 2.379 134 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 134 Y C 1.193 177.189 175.900 0.160 0.000 1.238 134 Y CA -0.373 57.804 58.100 0.127 0.000 1.405 134 Y CB 0.807 39.326 38.460 0.099 0.000 1.310 134 Y HN 0.381 nan 8.280 nan 0.000 0.569 135 C N -0.927 118.603 119.300 0.383 0.000 3.216 135 C HA 0.350 4.810 4.460 -0.000 0.000 0.346 135 C C -1.559 173.603 174.990 0.288 0.000 1.384 135 C CA -1.405 57.784 59.018 0.285 0.000 1.208 135 C CB 0.969 28.849 27.740 0.234 0.000 1.483 135 C HN 0.715 nan 8.230 nan 0.000 0.453 136 D N 3.102 123.574 120.400 0.120 0.000 2.345 136 D HA 0.418 5.058 4.640 -0.000 0.000 0.247 136 D C -2.058 174.080 176.300 -0.269 0.000 1.108 136 D CA -0.090 53.907 54.000 -0.006 0.000 0.894 136 D CB 1.044 41.830 40.800 -0.023 0.000 1.203 136 D HN 0.595 nan 8.370 nan 0.000 0.430 137 P HA 0.106 nan 4.420 nan 0.000 0.269 137 P C -2.320 174.687 177.300 -0.489 0.000 1.209 137 P CA -0.877 61.655 63.100 -0.947 0.000 0.776 137 P CB -0.132 31.236 31.700 -0.553 0.000 0.876 138 P HA 0.120 nan 4.420 nan 0.000 0.274 138 P C -0.355 176.862 177.300 -0.139 0.000 1.246 138 P CA -0.322 62.657 63.100 -0.202 0.000 0.795 138 P CB 0.411 32.031 31.700 -0.134 0.000 1.006 139 A N 0.406 123.176 122.820 -0.084 0.000 2.565 139 A HA 0.382 4.702 4.320 -0.000 0.000 0.237 139 A C 1.447 179.003 177.584 -0.046 0.000 1.053 139 A CA 0.859 52.861 52.037 -0.058 0.000 0.755 139 A CB -1.508 17.469 19.000 -0.039 0.000 0.980 139 A HN 0.959 nan 8.150 nan 0.000 0.506 140 G N 0.678 109.456 108.800 -0.037 0.000 2.175 140 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.244 140 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.244 140 G C 0.106 174.996 174.900 -0.016 0.000 0.982 140 G CA 0.135 45.222 45.100 -0.022 0.000 0.641 140 G HN 1.528 nan 8.290 nan 0.000 0.527 141 V N 1.428 121.321 119.914 -0.034 0.000 2.417 141 V HA 0.693 4.813 4.120 -0.000 0.000 0.291 141 V C 0.369 176.453 176.094 -0.017 0.000 1.024 141 V CA -0.273 62.018 62.300 -0.016 0.000 0.861 141 V CB 1.820 33.626 31.823 -0.030 0.000 0.985 141 V HN 1.149 nan 8.190 nan 0.000 0.436 142 V N 3.524 123.449 119.914 0.018 0.000 2.443 142 V HA 0.660 4.780 4.120 -0.000 0.000 0.293 142 V C -0.390 175.737 176.094 0.055 0.000 1.021 142 V CA -0.716 61.597 62.300 0.021 0.000 0.848 142 V CB 1.438 33.268 31.823 0.012 0.000 0.998 142 V HN 0.455 nan 8.190 nan 0.000 0.424 143 V N 6.423 126.378 119.914 0.070 0.000 2.555 143 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 143 V C 1.044 177.171 176.094 0.055 0.000 1.044 143 V CA -0.341 62.018 62.300 0.098 0.000 1.026 143 V CB 0.883 32.785 31.823 0.132 0.000 0.981 143 V HN 1.184 nan 8.190 nan 0.000 0.480 144 R N 3.592 124.127 120.500 0.058 0.000 2.738 144 R HA 0.216 4.556 4.340 -0.000 0.000 0.268 144 R C 0.249 176.563 176.300 0.023 0.000 1.062 144 R CA -0.496 55.627 56.100 0.038 0.000 1.158 144 R CB 0.763 31.089 30.300 0.045 0.000 1.046 144 R HN 0.782 nan 8.270 nan 0.000 0.493 145 E N 0.681 120.887 120.200 0.009 0.000 2.480 145 E HA 0.079 4.429 4.350 -0.000 0.000 0.258 145 E C 0.398 177.001 176.600 0.006 0.000 0.984 145 E CA 1.146 57.543 56.400 -0.006 0.000 0.930 145 E CB 0.128 29.826 29.700 -0.005 0.000 0.936 145 E HN 0.851 nan 8.360 nan 0.000 0.466 146 G N 3.848 112.643 108.800 -0.008 0.000 2.307 146 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 146 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 146 G C 0.095 175.064 174.900 0.115 0.000 1.005 146 G CA -0.003 45.123 45.100 0.044 0.000 0.634 146 G HN 0.472 nan 8.290 nan 0.000 0.496 147 L N 1.242 122.517 121.223 0.087 0.000 2.387 147 L HA 0.680 5.020 4.340 -0.000 0.000 0.266 147 L C 0.524 177.478 176.870 0.140 0.000 1.059 147 L CA -1.081 53.869 54.840 0.184 0.000 0.801 147 L CB 1.150 43.284 42.059 0.126 0.000 1.223 147 L HN 0.205 nan 8.230 nan 0.000 0.456 148 H N -0.580 118.546 119.070 0.094 0.000 2.747 148 H HA 0.225 4.781 4.556 -0.000 0.000 0.371 148 H C -1.521 173.923 175.328 0.194 0.000 1.161 148 H CA -0.665 55.485 56.048 0.170 0.000 1.167 148 H CB 2.535 32.432 29.762 0.225 0.000 1.732 148 H HN 0.407 nan 8.280 nan 0.000 0.544 149 Y N 2.385 122.833 120.300 0.247 0.000 2.335 149 Y HA 0.116 4.666 4.550 -0.000 0.000 0.331 149 Y C -0.203 175.778 175.900 0.135 0.000 1.094 149 Y CA -0.026 58.172 58.100 0.163 0.000 1.253 149 Y CB 0.452 38.979 38.460 0.112 0.000 1.203 149 Y HN 0.540 nan 8.280 nan 0.000 0.508 150 N N 8.125 126.411 118.700 -0.691 0.000 2.572 150 N HA 0.194 4.934 4.740 -0.000 0.000 0.287 150 N C -2.550 172.590 175.510 -0.616 0.000 1.136 150 N CA -1.610 51.111 53.050 -0.547 0.000 0.900 150 N CB 2.418 40.572 38.487 -0.556 0.000 1.484 150 N HN 0.334 nan 8.380 nan 0.000 0.526 151 P HA -0.085 nan 4.420 nan 0.000 0.222 151 P C 0.755 177.893 177.300 -0.269 0.000 1.147 151 P CA 1.003 63.885 63.100 -0.363 0.000 0.790 151 P CB 0.258 31.823 31.700 -0.225 0.000 0.780 152 Y N -1.276 119.020 120.300 -0.007 0.000 2.475 152 Y HA 0.124 4.674 4.550 -0.000 0.000 0.289 152 Y C 1.430 177.492 175.900 0.271 0.000 1.121 152 Y CA 0.017 58.195 58.100 0.131 0.000 1.257 152 Y CB -0.798 37.709 38.460 0.079 0.000 1.026 152 Y HN -0.148 nan 8.280 nan 0.000 0.555 153 F N 4.373 124.399 119.950 0.128 0.000 2.427 153 F HA 0.316 4.843 4.527 -0.000 0.000 0.352 153 F C -2.137 173.714 175.800 0.086 0.000 1.100 153 F CA -3.723 54.367 58.000 0.151 0.000 1.191 153 F CB 0.470 39.485 39.000 0.026 0.000 1.128 153 F HN -0.186 nan 8.300 nan 0.000 0.533 154 P HA 0.139 nan 4.420 nan 0.000 0.264 154 P C 0.451 177.611 177.300 -0.233 0.000 1.193 154 P CA 1.178 64.086 63.100 -0.319 0.000 0.763 154 P CB 0.887 32.358 31.700 -0.383 0.000 0.810 155 G N 3.256 112.028 108.800 -0.047 0.000 2.268 155 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.240 155 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.240 155 G C 0.659 175.624 174.900 0.108 0.000 1.010 155 G CA 0.581 45.710 45.100 0.048 0.000 0.618 155 G HN 0.458 nan 8.290 nan 0.000 0.516 156 Q N -2.306 117.561 119.800 0.111 0.000 2.282 156 Q HA -0.187 4.153 4.340 -0.000 0.000 0.182 156 Q C 0.909 176.889 176.000 -0.034 0.000 0.609 156 Q CA 2.436 58.210 55.803 -0.049 0.000 1.397 156 Q CB -2.060 26.570 28.738 -0.180 0.000 1.458 156 Q HN 2.251 nan 8.270 nan 0.000 0.852 157 A N 0.465 123.400 122.820 0.192 0.000 2.511 157 A HA 0.653 4.973 4.320 -0.000 0.000 0.340 157 A C -0.305 177.340 177.584 0.102 0.000 1.396 157 A CA -0.458 51.673 52.037 0.157 0.000 0.887 157 A CB 0.307 19.412 19.000 0.176 0.000 1.145 157 A HN 0.346 nan 8.150 nan 0.000 0.497 158 I N 1.791 122.276 120.570 -0.141 0.000 2.577 158 I HA 0.470 4.640 4.170 -0.000 0.000 0.300 158 I C 1.256 177.278 176.117 -0.159 0.000 0.990 158 I CA -0.177 60.789 61.300 -0.556 0.000 1.283 158 I CB 1.812 39.291 38.000 -0.868 0.000 1.411 158 I HN 0.543 nan 8.210 nan 0.000 0.515 159 G N 6.352 115.049 108.800 -0.173 0.000 3.141 159 G HA2 0.115 4.075 3.960 -0.000 0.000 0.218 159 G HA3 0.115 4.075 3.960 -0.000 0.000 0.218 159 G C 0.264 175.121 174.900 -0.071 0.000 1.170 159 G CA -0.279 44.807 45.100 -0.024 0.000 0.769 159 G HN 0.522 nan 8.290 nan 0.000 0.546 160 M N 1.872 121.387 119.600 -0.142 0.000 2.149 160 M HA 0.718 5.197 4.480 -0.000 0.000 0.342 160 M C 0.021 176.118 176.300 -0.338 0.000 1.068 160 M CA -0.709 54.502 55.300 -0.147 0.000 0.991 160 M CB 1.514 34.097 32.600 -0.027 0.000 1.596 160 M HN 0.020 nan 8.290 nan 0.000 0.439 161 A N 6.418 128.910 122.820 -0.546 0.000 2.407 161 A HA 0.526 4.846 4.320 -0.000 0.000 0.248 161 A C -2.497 174.753 177.584 -0.557 0.000 1.082 161 A CA -1.237 50.294 52.037 -0.843 0.000 0.785 161 A CB -0.651 18.082 19.000 -0.445 0.000 1.020 161 A HN 0.637 nan 8.150 nan 0.000 0.489 162 P HA -0.016 nan 4.420 nan 0.000 0.255 162 P C -1.683 175.461 177.300 -0.260 0.000 1.161 162 P CA -0.336 62.308 63.100 -0.759 0.000 0.768 162 P CB 0.249 31.528 31.700 -0.702 0.000 0.746 163 P HA 0.009 nan 4.420 nan 0.000 0.224 163 P C 0.368 177.602 177.300 -0.110 0.000 1.157 163 P CA 1.074 64.129 63.100 -0.076 0.000 0.799 163 P CB 0.338 32.025 31.700 -0.021 0.000 0.809 164 I N -2.530 117.975 120.570 -0.108 0.000 2.785 164 I HA 0.668 4.838 4.170 -0.000 0.000 0.302 164 I C -1.091 174.971 176.117 -0.092 0.000 1.069 164 I CA -1.685 59.484 61.300 -0.217 0.000 1.045 164 I CB 2.185 40.081 38.000 -0.174 0.000 1.236 164 I HN -0.169 nan 8.210 nan 0.000 0.429 165 Y N 0.977 121.230 120.300 -0.078 0.000 2.638 165 Y HA 0.512 5.062 4.550 -0.000 0.000 0.335 165 Y C -0.707 175.154 175.900 -0.064 0.000 1.155 165 Y CA -1.489 56.572 58.100 -0.065 0.000 1.046 165 Y CB 0.285 38.706 38.460 -0.064 0.000 1.303 165 Y HN 0.500 nan 8.280 nan 0.000 0.460 166 N N 1.878 120.671 118.700 0.156 0.000 2.294 166 N HA -0.071 4.669 4.740 -0.000 0.000 0.248 166 N C -0.097 175.452 175.510 0.065 0.000 1.242 166 N CA 1.468 54.559 53.050 0.069 0.000 0.848 166 N CB 0.104 38.634 38.487 0.072 0.000 1.084 166 N HN 0.940 nan 8.380 nan 0.000 0.457 167 E N -0.379 119.799 120.200 -0.036 0.000 2.604 167 E HA -0.270 4.079 4.350 -0.000 0.000 0.255 167 E C 0.742 177.286 176.600 -0.093 0.000 1.164 167 E CA 0.140 56.502 56.400 -0.064 0.000 0.737 167 E CB -1.310 28.387 29.700 -0.005 0.000 1.317 167 E HN 0.604 nan 8.360 nan 0.000 0.417 168 I N 0.352 120.770 120.570 -0.254 0.000 3.176 168 I HA -0.008 4.162 4.170 -0.000 0.000 0.275 168 I C 0.801 176.742 176.117 -0.294 0.000 1.298 168 I CA 0.668 61.708 61.300 -0.433 0.000 1.445 168 I CB 0.169 37.552 38.000 -1.029 0.000 1.075 168 I HN 0.289 nan 8.210 nan 0.000 0.482 169 L N -2.158 118.902 121.223 -0.272 0.000 2.892 169 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 169 L C -1.831 174.877 176.870 -0.271 0.000 1.058 169 L CA -0.947 53.740 54.840 -0.256 0.000 0.923 169 L CB 1.670 43.548 42.059 -0.302 0.000 1.518 169 L HN -0.192 nan 8.230 nan 0.000 0.402 170 E N 1.147 121.218 120.200 -0.215 0.000 2.235 170 E HA 0.335 4.685 4.350 -0.000 0.000 0.252 170 E C -1.760 174.785 176.600 -0.090 0.000 0.886 170 E CA -0.504 55.800 56.400 -0.160 0.000 0.767 170 E CB 1.655 31.311 29.700 -0.073 0.000 1.205 170 E HN 0.481 nan 8.360 nan 0.000 0.421 171 Y N 2.275 122.553 120.300 -0.036 0.000 2.677 171 Y HA -0.087 4.463 4.550 -0.000 0.000 0.335 171 Y C 1.247 177.133 175.900 -0.023 0.000 1.162 171 Y CA -0.416 57.665 58.100 -0.031 0.000 1.483 171 Y CB 0.205 38.652 38.460 -0.023 0.000 1.209 171 Y HN 0.607 nan 8.280 nan 0.000 0.528 172 D N -0.357 120.130 120.400 0.144 0.000 2.403 172 D HA -0.199 4.441 4.640 -0.000 0.000 0.227 172 D C 0.896 177.229 176.300 0.056 0.000 0.995 172 D CA 0.898 54.942 54.000 0.073 0.000 0.928 172 D CB -0.102 40.728 40.800 0.049 0.000 0.887 172 D HN 0.630 nan 8.370 nan 0.000 0.529 173 D N -0.673 119.767 120.400 0.067 0.000 2.349 173 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 173 D C 1.696 178.016 176.300 0.032 0.000 1.063 173 D CA 0.481 54.491 54.000 0.018 0.000 0.847 173 D CB -0.052 40.725 40.800 -0.039 0.000 0.933 173 D HN 0.276 nan 8.370 nan 0.000 0.513 174 G N 0.154 108.998 108.800 0.073 0.000 2.217 174 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 174 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 174 G C 0.501 175.457 174.900 0.093 0.000 0.990 174 G CA 0.342 45.482 45.100 0.068 0.000 0.627 174 G HN 0.445 nan 8.290 nan 0.000 0.522 175 T N 3.275 117.902 114.554 0.122 0.000 2.934 175 T HA 0.405 4.755 4.350 -0.000 0.000 0.306 175 T C -2.050 172.791 174.700 0.234 0.000 1.042 175 T CA 0.104 62.293 62.100 0.148 0.000 1.145 175 T CB 1.065 69.969 68.868 0.059 0.000 0.982 175 T HN 0.091 nan 8.240 nan 0.000 0.544 176 P HA 0.183 nan 4.420 nan 0.000 0.263 176 P C -0.489 176.886 177.300 0.124 0.000 1.247 176 P CA -0.160 63.005 63.100 0.107 0.000 0.876 176 P CB 0.028 31.773 31.700 0.076 0.000 0.928 177 A N 3.612 126.455 122.820 0.038 0.000 3.076 177 A HA 0.197 4.517 4.320 -0.000 0.000 0.269 177 A C 0.881 178.433 177.584 -0.053 0.000 1.916 177 A CA 0.044 52.020 52.037 -0.103 0.000 1.492 177 A CB -1.195 17.607 19.000 -0.330 0.000 1.000 177 A HN 0.488 nan 8.150 nan 0.000 0.615 178 T N -1.469 113.102 114.554 0.029 0.000 2.909 178 T HA 0.384 4.734 4.350 -0.000 0.000 0.286 178 T C 1.234 175.948 174.700 0.023 0.000 1.002 178 T CA -0.362 61.755 62.100 0.029 0.000 1.074 178 T CB 1.070 69.972 68.868 0.056 0.000 0.984 178 T HN 0.458 nan 8.240 nan 0.000 0.495 179 M N 2.162 121.768 119.600 0.010 0.000 2.151 179 M HA -0.240 4.240 4.480 -0.000 0.000 0.256 179 M C 2.357 178.653 176.300 -0.008 0.000 1.072 179 M CA 2.871 58.164 55.300 -0.013 0.000 1.090 179 M CB -0.657 31.945 32.600 0.003 0.000 1.294 179 M HN 0.934 nan 8.290 nan 0.000 0.415 180 S N -0.536 115.181 115.700 0.028 0.000 2.382 180 S HA -0.251 4.219 4.470 -0.000 0.000 0.228 180 S C 1.725 176.443 174.600 0.198 0.000 1.027 180 S CA 1.490 59.740 58.200 0.083 0.000 0.991 180 S CB -0.686 62.621 63.200 0.177 0.000 0.823 180 S HN 0.685 nan 8.310 nan 0.000 0.469 181 Q N 1.604 121.500 119.800 0.161 0.000 2.096 181 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 181 Q C 1.878 178.024 176.000 0.242 0.000 0.982 181 Q CA 1.889 57.809 55.803 0.194 0.000 0.850 181 Q CB -0.705 28.149 28.738 0.193 0.000 0.901 181 Q HN 0.743 nan 8.270 nan 0.000 0.422 182 I N 0.064 120.747 120.570 0.188 0.000 2.163 182 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 182 I C 2.284 178.504 176.117 0.172 0.000 1.081 182 I CA 0.969 62.377 61.300 0.179 0.000 1.353 182 I CB -0.661 37.342 38.000 0.005 0.000 1.054 182 I HN 0.337 nan 8.210 nan 0.000 0.407 183 A N 0.877 123.759 122.820 0.104 0.000 1.873 183 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 183 A C 2.412 180.239 177.584 0.404 0.000 1.193 183 A CA 1.995 54.087 52.037 0.093 0.000 0.629 183 A CB -0.658 18.131 19.000 -0.351 0.000 0.826 183 A HN 0.289 nan 8.150 nan 0.000 0.447 184 K N -0.203 120.550 120.400 0.588 0.000 2.020 184 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 184 K C 1.527 178.377 176.600 0.416 0.000 1.050 184 K CA 2.247 58.839 56.287 0.508 0.000 0.929 184 K CB -0.601 32.044 32.500 0.240 0.000 0.714 184 K HN 0.482 nan 8.250 nan 0.000 0.443 185 D N 0.455 121.030 120.400 0.291 0.000 2.084 185 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 185 D C 1.955 178.404 176.300 0.247 0.000 0.990 185 D CA 1.016 55.148 54.000 0.220 0.000 0.826 185 D CB -0.438 40.444 40.800 0.138 0.000 0.971 185 D HN 0.072 nan 8.370 nan 0.000 0.453 186 V N 0.617 120.680 119.914 0.249 0.000 2.407 186 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 186 V C 2.472 178.739 176.094 0.288 0.000 1.055 186 V CA 1.546 64.008 62.300 0.270 0.000 1.049 186 V CB -0.360 31.587 31.823 0.206 0.000 0.662 186 V HN 0.274 nan 8.190 nan 0.000 0.455 187 C N -0.398 119.054 119.300 0.253 0.000 2.429 187 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 187 C C 2.799 177.799 174.990 0.017 0.000 1.262 187 C CA 1.784 60.884 59.018 0.137 0.000 1.733 187 C CB -1.365 26.509 27.740 0.223 0.000 2.010 187 C HN 0.683 nan 8.230 nan 0.000 0.483 188 T N 0.769 115.403 114.554 0.134 0.000 2.708 188 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 188 T C 1.484 176.206 174.700 0.037 0.000 1.037 188 T CA 1.699 63.830 62.100 0.051 0.000 1.146 188 T CB -0.458 68.519 68.868 0.182 0.000 0.865 188 T HN 0.559 nan 8.240 nan 0.000 0.435 189 F N 1.759 121.721 119.950 0.020 0.000 2.161 189 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 189 F C 1.854 177.723 175.800 0.115 0.000 1.089 189 F CA 1.008 59.060 58.000 0.086 0.000 1.282 189 F CB -0.525 38.556 39.000 0.136 0.000 1.010 189 F HN 0.064 nan 8.300 nan 0.000 0.485 190 L N -0.059 121.148 121.223 -0.027 0.000 2.093 190 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 190 L C 2.623 179.338 176.870 -0.258 0.000 1.085 190 L CA 1.365 56.085 54.840 -0.200 0.000 0.755 190 L CB -0.676 41.342 42.059 -0.069 0.000 0.904 190 L HN 0.110 nan 8.230 nan 0.000 0.435 191 R N 0.029 120.383 120.500 -0.243 0.000 2.081 191 R HA -0.247 4.093 4.340 -0.000 0.000 0.235 191 R C 2.032 178.159 176.300 -0.288 0.000 1.131 191 R CA 1.775 57.691 56.100 -0.307 0.000 0.960 191 R CB -1.095 28.906 30.300 -0.498 0.000 0.856 191 R HN 0.429 nan 8.270 nan 0.000 0.436 192 W N 0.825 121.856 121.300 -0.448 0.000 2.354 192 W HA -0.080 4.580 4.660 -0.000 0.000 0.315 192 W C 2.060 178.338 176.519 -0.401 0.000 1.206 192 W CA 2.585 59.689 57.345 -0.402 0.000 1.290 192 W CB -0.865 28.372 29.460 -0.372 0.000 1.152 192 W HN 0.207 nan 8.180 nan 0.000 0.489 193 A N 0.859 123.313 122.820 -0.610 0.000 1.958 193 A HA -0.171 4.148 4.320 -0.000 0.000 0.221 193 A C 2.104 179.230 177.584 -0.762 0.000 1.178 193 A CA 2.996 54.507 52.037 -0.877 0.000 0.642 193 A CB -1.587 16.976 19.000 -0.729 0.000 0.816 193 A HN 0.530 nan 8.150 nan 0.000 0.453 194 A N -0.232 122.261 122.820 -0.545 0.000 1.929 194 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 194 A C 1.115 178.521 177.584 -0.296 0.000 1.176 194 A CA 1.312 53.104 52.037 -0.408 0.000 0.628 194 A CB -0.204 18.670 19.000 -0.210 0.000 0.816 194 A HN 0.757 nan 8.150 nan 0.000 0.444 195 E N -1.335 118.668 120.200 -0.328 0.000 3.117 195 E HA 0.314 4.664 4.350 -0.000 0.000 0.262 195 E C -2.629 173.800 176.600 -0.284 0.000 1.202 195 E CA -1.682 54.584 56.400 -0.224 0.000 0.853 195 E CB 0.990 30.644 29.700 -0.077 0.000 1.426 195 E HN 0.062 nan 8.360 nan 0.000 0.387 196 P HA -0.237 nan 4.420 nan 0.000 0.220 196 P C 1.099 178.331 177.300 -0.114 0.000 1.144 196 P CA 1.191 63.975 63.100 -0.526 0.000 0.800 196 P CB 0.197 31.555 31.700 -0.569 0.000 0.772 197 E N -1.320 118.835 120.200 -0.075 0.000 2.489 197 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 197 E C 1.622 178.250 176.600 0.045 0.000 1.057 197 E CA 0.286 56.685 56.400 -0.001 0.000 0.866 197 E CB -1.263 28.420 29.700 -0.029 0.000 0.916 197 E HN 0.386 nan 8.360 nan 0.000 0.500 198 H N 2.418 121.469 119.070 -0.033 0.000 2.266 198 H HA -0.225 4.331 4.556 -0.000 0.000 0.286 198 H C 0.700 176.052 175.328 0.040 0.000 1.102 198 H CA 2.792 58.836 56.048 -0.005 0.000 1.182 198 H CB 0.029 29.780 29.762 -0.018 0.000 1.345 198 H HN 0.163 nan 8.280 nan 0.000 0.485 199 D N 0.241 120.805 120.400 0.272 0.000 2.087 199 D HA -0.168 4.472 4.640 -0.000 0.000 0.192 199 D C 2.431 178.772 176.300 0.068 0.000 0.993 199 D CA 1.390 55.512 54.000 0.203 0.000 0.828 199 D CB -0.691 40.276 40.800 0.279 0.000 0.968 199 D HN 0.544 nan 8.370 nan 0.000 0.448 200 Q N 0.373 120.214 119.800 0.068 0.000 2.181 200 Q HA -0.200 4.140 4.340 -0.000 0.000 0.205 200 Q C 2.205 178.201 176.000 -0.005 0.000 0.980 200 Q CA 1.106 56.928 55.803 0.032 0.000 0.862 200 Q CB 0.087 28.846 28.738 0.035 0.000 0.905 200 Q HN 0.111 nan 8.270 nan 0.000 0.429 201 R N 0.469 120.949 120.500 -0.033 0.000 2.091 201 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 201 R C 1.861 178.117 176.300 -0.073 0.000 1.136 201 R CA 1.705 57.768 56.100 -0.063 0.000 0.959 201 R CB 0.039 30.279 30.300 -0.100 0.000 0.856 201 R HN 0.225 nan 8.270 nan 0.000 0.437 202 K N -0.400 119.942 120.400 -0.097 0.000 2.167 202 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 202 K C 2.210 178.795 176.600 -0.026 0.000 1.052 202 K CA 0.689 56.931 56.287 -0.075 0.000 0.956 202 K CB -0.078 32.364 32.500 -0.097 0.000 0.735 202 K HN 0.109 nan 8.250 nan 0.000 0.451 203 R N 0.890 121.384 120.500 -0.009 0.000 2.092 203 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 203 R C 2.178 178.476 176.300 -0.004 0.000 1.119 203 R CA 1.155 57.257 56.100 0.003 0.000 0.970 203 R CB 0.003 30.311 30.300 0.013 0.000 0.864 203 R HN 0.140 nan 8.270 nan 0.000 0.440 204 M N -0.722 118.872 119.600 -0.010 0.000 2.099 204 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 204 M C 2.293 178.586 176.300 -0.013 0.000 1.067 204 M CA 1.788 57.082 55.300 -0.010 0.000 1.124 204 M CB -0.431 32.161 32.600 -0.014 0.000 1.353 204 M HN 0.382 nan 8.290 nan 0.000 0.410 205 G N 0.650 109.438 108.800 -0.020 0.000 2.469 205 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 205 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 205 G C 1.400 176.294 174.900 -0.011 0.000 1.136 205 G CA 0.964 46.053 45.100 -0.019 0.000 0.759 205 G HN 0.340 nan 8.290 nan 0.000 0.562 206 L N 0.692 121.911 121.223 -0.008 0.000 1.970 206 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 206 L C 2.829 179.697 176.870 -0.002 0.000 1.071 206 L CA 2.275 57.113 54.840 -0.002 0.000 0.751 206 L CB -0.545 41.515 42.059 0.002 0.000 0.889 206 L HN 0.184 nan 8.230 nan 0.000 0.432 207 K N -1.101 119.298 120.400 -0.002 0.000 2.026 207 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 207 K C 2.135 178.734 176.600 -0.002 0.000 1.048 207 K CA 1.681 57.967 56.287 -0.001 0.000 0.929 207 K CB -0.505 31.995 32.500 -0.000 0.000 0.713 207 K HN 0.367 nan 8.250 nan 0.000 0.439 208 M N 1.639 121.237 119.600 -0.004 0.000 2.088 208 M HA -0.222 4.258 4.480 -0.000 0.000 0.256 208 M C 1.990 178.288 176.300 -0.003 0.000 1.071 208 M CA 1.765 57.062 55.300 -0.004 0.000 1.097 208 M CB -0.602 31.993 32.600 -0.008 0.000 1.315 208 M HN 0.196 nan 8.290 nan 0.000 0.406 209 L N -0.125 121.095 121.223 -0.004 0.000 2.012 209 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 209 L C 2.565 179.434 176.870 -0.002 0.000 1.073 209 L CA 1.205 56.043 54.840 -0.004 0.000 0.748 209 L CB -0.682 41.375 42.059 -0.004 0.000 0.891 209 L HN 0.367 nan 8.230 nan 0.000 0.431 210 L N -0.794 120.429 121.223 -0.001 0.000 1.976 210 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 210 L C 2.577 179.448 176.870 0.002 0.000 1.071 210 L CA 1.063 55.903 54.840 0.001 0.000 0.746 210 L CB -0.537 41.523 42.059 0.001 0.000 0.890 210 L HN 0.217 nan 8.230 nan 0.000 0.432 211 I N -0.371 120.201 120.570 0.003 0.000 2.194 211 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 211 I C 2.845 178.967 176.117 0.008 0.000 1.093 211 I CA 1.550 62.853 61.300 0.005 0.000 1.355 211 I CB -1.169 36.834 38.000 0.005 0.000 1.046 211 I HN 0.275 nan 8.210 nan 0.000 0.413 212 S N 0.420 116.123 115.700 0.005 0.000 2.359 212 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 212 S C 2.257 176.862 174.600 0.008 0.000 1.035 212 S CA 1.601 59.805 58.200 0.006 0.000 1.018 212 S CB -0.194 63.007 63.200 0.001 0.000 0.876 212 S HN 0.492 nan 8.310 nan 0.000 0.448 213 A N 1.710 124.532 122.820 0.004 0.000 1.851 213 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 213 A C 2.177 179.768 177.584 0.012 0.000 1.195 213 A CA 1.906 53.945 52.037 0.003 0.000 0.622 213 A CB -1.223 17.777 19.000 -0.000 0.000 0.831 213 A HN 0.576 nan 8.150 nan 0.000 0.444 214 L N -0.831 120.399 121.223 0.012 0.000 1.956 214 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 214 L C 2.313 179.200 176.870 0.029 0.000 1.073 214 L CA 2.454 57.304 54.840 0.016 0.000 0.762 214 L CB -0.781 41.285 42.059 0.010 0.000 0.889 214 L HN 0.351 nan 8.230 nan 0.000 0.433 215 L N -0.745 120.495 121.223 0.028 0.000 2.042 215 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 215 L C 2.425 179.329 176.870 0.056 0.000 1.076 215 L CA 2.530 57.393 54.840 0.038 0.000 0.749 215 L CB -1.181 40.896 42.059 0.030 0.000 0.893 215 L HN 0.434 nan 8.230 nan 0.000 0.432 216 T N -1.063 113.519 114.554 0.047 0.000 2.759 216 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 216 T C 1.961 176.724 174.700 0.104 0.000 1.042 216 T CA 1.579 63.715 62.100 0.060 0.000 1.140 216 T CB -0.274 68.609 68.868 0.024 0.000 0.864 216 T HN 0.428 nan 8.240 nan 0.000 0.455 217 S N 1.527 117.281 115.700 0.091 0.000 2.345 217 S HA 0.039 4.509 4.470 -0.000 0.000 0.220 217 S C 2.087 176.799 174.600 0.185 0.000 1.031 217 S CA 0.891 59.173 58.200 0.137 0.000 0.996 217 S CB -0.577 62.672 63.200 0.080 0.000 0.882 217 S HN 0.352 nan 8.310 nan 0.000 0.445 218 L N 1.238 122.535 121.223 0.123 0.000 2.043 218 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 218 L C 2.268 179.243 176.870 0.175 0.000 1.075 218 L CA 1.154 56.071 54.840 0.128 0.000 0.752 218 L CB -0.659 41.444 42.059 0.074 0.000 0.891 218 L HN 0.292 nan 8.230 nan 0.000 0.432 219 L N -1.944 119.369 121.223 0.151 0.000 2.156 219 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 219 L C 2.530 179.498 176.870 0.163 0.000 1.095 219 L CA 1.058 55.981 54.840 0.139 0.000 0.770 219 L CB -0.547 41.579 42.059 0.111 0.000 0.914 219 L HN 0.243 nan 8.230 nan 0.000 0.439 220 Y N -0.339 120.012 120.300 0.085 0.000 2.181 220 Y HA -0.373 4.177 4.550 -0.000 0.000 0.288 220 Y C 2.765 178.725 175.900 0.100 0.000 1.146 220 Y CA 1.730 59.871 58.100 0.070 0.000 1.164 220 Y CB -0.207 38.290 38.460 0.061 0.000 0.982 220 Y HN 0.112 nan 8.280 nan 0.000 0.515 221 Y N 0.487 120.758 120.300 -0.049 0.000 2.114 221 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 221 Y C 2.254 178.118 175.900 -0.060 0.000 1.143 221 Y CA 2.162 60.203 58.100 -0.097 0.000 1.135 221 Y CB -0.601 37.854 38.460 -0.008 0.000 0.980 221 Y HN 0.145 nan 8.280 nan 0.000 0.499 222 M N 0.153 119.724 119.600 -0.049 0.000 2.149 222 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 222 M C 2.337 178.613 176.300 -0.040 0.000 1.064 222 M CA 1.806 57.069 55.300 -0.062 0.000 1.102 222 M CB -0.344 32.297 32.600 0.069 0.000 1.369 222 M HN 0.112 nan 8.290 nan 0.000 0.408 223 K N 0.567 120.939 120.400 -0.047 0.000 2.057 223 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 223 K C 1.979 178.577 176.600 -0.004 0.000 1.050 223 K CA 1.365 57.667 56.287 0.025 0.000 0.935 223 K CB -0.087 32.389 32.500 -0.040 0.000 0.715 223 K HN 0.231 nan 8.250 nan 0.000 0.439 224 R N -0.105 120.239 120.500 -0.261 0.000 2.075 224 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 224 R C 2.346 178.551 176.300 -0.158 0.000 1.126 224 R CA 1.543 57.486 56.100 -0.262 0.000 0.963 224 R CB -1.144 28.884 30.300 -0.452 0.000 0.858 224 R HN 0.480 nan 8.270 nan 0.000 0.435 225 H N 1.548 120.375 119.070 -0.405 0.000 2.267 225 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 225 H C 1.855 177.088 175.328 -0.158 0.000 1.080 225 H CA 1.912 57.735 56.048 -0.374 0.000 1.278 225 H CB 0.189 29.613 29.762 -0.564 0.000 1.365 225 H HN -0.143 nan 8.280 nan 0.000 0.489 226 K N -0.088 120.239 120.400 -0.121 0.000 2.026 226 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 226 K C 2.160 178.653 176.600 -0.177 0.000 1.048 226 K CA 1.398 57.581 56.287 -0.173 0.000 0.929 226 K CB -0.829 31.632 32.500 -0.066 0.000 0.713 226 K HN 0.472 nan 8.250 nan 0.000 0.439 227 W N 1.879 123.082 121.300 -0.162 0.000 2.699 227 W HA -0.099 4.561 4.660 -0.000 0.000 0.249 227 W C 2.326 178.767 176.519 -0.131 0.000 1.280 227 W CA 1.202 58.470 57.345 -0.127 0.000 1.345 227 W CB -0.483 28.914 29.460 -0.105 0.000 1.128 227 W HN 0.169 nan 8.180 nan 0.000 0.642 228 S N -0.437 115.267 115.700 0.008 0.000 2.374 228 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 228 S C 1.821 176.395 174.600 -0.043 0.000 1.037 228 S CA 1.664 59.846 58.200 -0.030 0.000 1.024 228 S CB -1.175 61.966 63.200 -0.098 0.000 0.861 228 S HN 0.091 nan 8.310 nan 0.000 0.456 229 V N 2.228 122.080 119.914 -0.103 0.000 2.278 229 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 229 V C 2.552 178.605 176.094 -0.067 0.000 1.062 229 V CA 2.248 64.484 62.300 -0.106 0.000 1.038 229 V CB -0.893 30.835 31.823 -0.159 0.000 0.646 229 V HN 0.499 nan 8.190 nan 0.000 0.447 230 L N -1.307 119.884 121.223 -0.052 0.000 2.202 230 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 230 L C 2.603 179.510 176.870 0.062 0.000 1.083 230 L CA 0.796 55.634 54.840 -0.003 0.000 0.790 230 L CB -0.534 41.521 42.059 -0.007 0.000 0.942 230 L HN 0.149 nan 8.230 nan 0.000 0.452 231 K N 0.402 120.862 120.400 0.099 0.000 2.103 231 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 231 K C 2.150 178.776 176.600 0.042 0.000 1.048 231 K CA 1.822 58.160 56.287 0.085 0.000 0.930 231 K CB -0.284 32.267 32.500 0.084 0.000 0.716 231 K HN 0.404 nan 8.250 nan 0.000 0.444 232 S N 0.013 115.727 115.700 0.023 0.000 2.556 232 S HA 0.052 4.522 4.470 -0.000 0.000 0.216 232 S C 0.848 175.452 174.600 0.007 0.000 0.970 232 S CA -0.473 57.734 58.200 0.012 0.000 0.912 232 S CB 0.140 63.343 63.200 0.004 0.000 0.790 232 S HN 0.152 nan 8.310 nan 0.000 0.504 233 R N 2.193 122.696 120.500 0.005 0.000 2.583 233 R HA 0.093 4.433 4.340 -0.000 0.000 0.274 233 R C -0.756 175.548 176.300 0.006 0.000 0.998 233 R CA 0.597 56.697 56.100 -0.001 0.000 1.081 233 R CB 0.313 30.609 30.300 -0.006 0.000 0.940 233 R HN 0.313 nan 8.270 nan 0.000 0.413 234 K N 5.391 125.794 120.400 0.004 0.000 2.318 234 K HA 0.442 4.762 4.320 -0.000 0.000 0.249 234 K C -0.480 176.126 176.600 0.011 0.000 0.942 234 K CA -0.836 55.456 56.287 0.009 0.000 0.808 234 K CB 2.099 34.605 32.500 0.009 0.000 1.189 234 K HN 0.603 nan 8.250 nan 0.000 0.428 235 M N -0.731 118.880 119.600 0.018 0.000 2.618 235 M HA 0.840 5.320 4.480 -0.000 0.000 0.281 235 M C -1.746 174.578 176.300 0.039 0.000 1.267 235 M CA -0.985 54.330 55.300 0.026 0.000 0.845 235 M CB 2.480 35.095 32.600 0.024 0.000 1.732 235 M HN 0.621 nan 8.290 nan 0.000 0.461 236 A N 1.179 124.033 122.820 0.056 0.000 2.549 236 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 236 A C -2.453 175.217 177.584 0.143 0.000 1.061 236 A CA -0.515 51.569 52.037 0.079 0.000 0.690 236 A CB 1.624 20.652 19.000 0.046 0.000 1.287 236 A HN 0.880 nan 8.150 nan 0.000 0.402 237 Y N 2.037 122.336 120.300 -0.002 0.000 2.434 237 Y HA 0.538 5.088 4.550 -0.000 0.000 0.341 237 Y C 0.163 176.061 175.900 -0.002 0.000 0.965 237 Y CA -0.983 57.116 58.100 -0.002 0.000 1.205 237 Y CB 0.717 39.177 38.460 -0.001 0.000 1.121 237 Y HN 0.576 nan 8.280 nan 0.000 0.507 238 R N 7.301 127.669 120.500 -0.220 0.000 3.050 238 R HA 0.280 4.620 4.340 -0.000 0.000 0.275 238 R C -2.459 173.607 176.300 -0.390 0.000 1.373 238 R CA -1.663 54.267 56.100 -0.284 0.000 1.612 238 R CB 0.029 30.259 30.300 -0.118 0.000 1.218 238 R HN 0.523 nan 8.270 nan 0.000 0.621 239 P HA 0.123 nan 4.420 nan 0.000 0.269 239 P C -2.033 175.130 177.300 -0.229 0.000 1.209 239 P CA -0.990 61.829 63.100 -0.469 0.000 0.776 239 P CB 0.827 32.178 31.700 -0.580 0.000 0.876 240 P HA -0.197 nan 4.420 nan 0.000 0.217 240 P C -0.323 176.932 177.300 -0.076 0.000 1.162 240 P CA 1.548 64.600 63.100 -0.080 0.000 0.901 240 P CB -0.206 31.466 31.700 -0.048 0.000 0.793 241 K N 0.000 120.359 120.400 -0.069 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 241 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543