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 3f5w_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FSCRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYCQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 2 I N 0.979 121.533 120.570 -0.027 0.000 2.452 2 I HA 0.126 4.296 4.170 0.000 0.000 0.287 2 I C 0.154 176.254 176.117 -0.028 0.000 1.079 2 I CA -0.269 61.018 61.300 -0.022 0.000 1.387 2 I CB 0.163 38.144 38.000 -0.032 0.000 1.404 2 I HN 0.226 nan 8.210 nan 0.000 0.522 3 L N 8.258 129.477 121.223 -0.007 0.000 2.276 3 L HA 0.477 4.817 4.340 0.000 0.000 0.286 3 L C -0.944 175.929 176.870 0.006 0.000 1.061 3 L CA -0.213 54.628 54.840 0.002 0.000 0.807 3 L CB 0.723 42.791 42.059 0.015 0.000 1.177 3 L HN 0.313 nan 8.230 nan 0.000 0.429 4 L N 5.090 126.315 121.223 0.003 0.000 2.280 4 L HA 0.492 4.832 4.340 0.000 0.000 0.287 4 L C 0.054 176.947 176.870 0.038 0.000 1.023 4 L CA 0.058 54.901 54.840 0.004 0.000 0.819 4 L CB 1.250 43.283 42.059 -0.044 0.000 1.212 4 L HN 0.618 nan 8.230 nan 0.000 0.420 5 T N 3.669 118.257 114.554 0.056 0.000 2.749 5 T HA 0.419 4.769 4.350 0.000 0.000 0.287 5 T C -0.012 174.747 174.700 0.098 0.000 0.970 5 T CA -0.411 61.732 62.100 0.072 0.000 0.980 5 T CB 0.654 69.562 68.868 0.067 0.000 0.924 5 T HN 0.393 nan 8.240 nan 0.000 0.456 6 Q N 2.251 122.114 119.800 0.106 0.000 2.425 6 Q HA 0.544 4.884 4.340 0.000 0.000 0.254 6 Q C -0.685 175.392 176.000 0.128 0.000 1.032 6 Q CA -0.459 55.432 55.803 0.147 0.000 0.798 6 Q CB 1.523 30.353 28.738 0.155 0.000 1.210 6 Q HN 0.581 nan 8.270 nan 0.000 0.491 7 S N 3.032 118.808 115.700 0.126 0.000 2.547 7 S HA 0.645 5.115 4.470 0.000 0.000 0.281 7 S C -2.468 172.182 174.600 0.085 0.000 1.118 7 S CA -1.257 56.999 58.200 0.093 0.000 0.947 7 S CB 1.195 64.436 63.200 0.069 0.000 1.053 7 S HN 0.411 nan 8.310 nan 0.000 0.482 8 P HA 0.311 nan 4.420 nan 0.000 0.274 8 P C 0.395 177.742 177.300 0.080 0.000 1.246 8 P CA -0.411 62.722 63.100 0.055 0.000 0.795 8 P CB 0.890 32.607 31.700 0.028 0.000 1.006 9 A N 1.364 124.226 122.820 0.069 0.000 2.066 9 A HA 0.084 4.404 4.320 0.000 0.000 0.218 9 A C 0.953 178.589 177.584 0.086 0.000 1.157 9 A CA 0.993 53.075 52.037 0.075 0.000 0.670 9 A CB -0.547 18.487 19.000 0.056 0.000 0.804 9 A HN 0.505 nan 8.150 nan 0.000 0.453 10 I N -1.101 119.512 120.570 0.073 0.000 2.619 10 I HA 0.490 4.660 4.170 0.000 0.000 0.292 10 I C -1.075 175.070 176.117 0.046 0.000 1.100 10 I CA -0.452 60.894 61.300 0.077 0.000 1.043 10 I CB 2.177 40.216 38.000 0.065 0.000 1.239 10 I HN 0.003 nan 8.210 nan 0.000 0.420 11 L N 4.829 126.073 121.223 0.036 0.000 2.376 11 L HA 0.659 4.999 4.340 0.000 0.000 0.275 11 L C -0.685 176.170 176.870 -0.025 0.000 0.987 11 L CA 0.046 54.857 54.840 -0.047 0.000 0.828 11 L CB 1.769 43.710 42.059 -0.197 0.000 1.249 11 L HN 0.585 nan 8.230 nan 0.000 0.409 12 S N 3.723 119.411 115.700 -0.020 0.000 2.433 12 S HA 0.783 5.253 4.470 0.000 0.000 0.310 12 S C -0.697 173.888 174.600 -0.025 0.000 1.097 12 S CA -0.494 57.711 58.200 0.009 0.000 1.103 12 S CB 1.641 64.864 63.200 0.038 0.000 0.992 12 S HN 0.515 nan 8.310 nan 0.000 0.469 13 V N 2.799 122.699 119.914 -0.024 0.000 3.078 13 V HA 0.683 4.803 4.120 0.000 0.000 0.311 13 V C -0.454 175.622 176.094 -0.030 0.000 1.138 13 V CA -0.509 61.763 62.300 -0.048 0.000 1.007 13 V CB 2.535 34.304 31.823 -0.091 0.000 1.045 13 V HN 0.829 nan 8.190 nan 0.000 0.432 14 S N 4.371 120.046 115.700 -0.041 0.000 2.646 14 S HA 0.573 5.043 4.470 0.000 0.000 0.276 14 S C -2.690 171.878 174.600 -0.053 0.000 1.222 14 S CA -0.906 57.269 58.200 -0.043 0.000 1.014 14 S CB 1.405 64.582 63.200 -0.039 0.000 0.991 14 S HN 0.748 nan 8.310 nan 0.000 0.533 15 P HA 0.142 nan 4.420 nan 0.000 0.265 15 P C 0.883 178.150 177.300 -0.055 0.000 1.187 15 P CA 1.033 64.099 63.100 -0.057 0.000 0.766 15 P CB 0.154 31.817 31.700 -0.061 0.000 0.820 16 G N 1.151 109.916 108.800 -0.058 0.000 2.189 16 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 16 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 16 G C 0.220 175.079 174.900 -0.067 0.000 0.975 16 G CA 0.147 45.211 45.100 -0.060 0.000 0.644 16 G HN 0.635 nan 8.290 nan 0.000 0.537 17 E N 0.111 120.268 120.200 -0.072 0.000 2.319 17 E HA 0.503 4.854 4.350 0.000 0.000 0.268 17 E C 0.656 177.195 176.600 -0.102 0.000 1.050 17 E CA -0.988 55.365 56.400 -0.079 0.000 0.878 17 E CB 0.538 30.193 29.700 -0.074 0.000 1.066 17 E HN 0.343 nan 8.360 nan 0.000 0.406 18 R N 2.572 123.009 120.500 -0.104 0.000 2.438 18 R HA 0.312 4.652 4.340 0.000 0.000 0.287 18 R C -1.154 175.053 176.300 -0.155 0.000 1.077 18 R CA -0.322 55.702 56.100 -0.125 0.000 1.034 18 R CB 1.099 31.336 30.300 -0.105 0.000 0.993 18 R HN 0.328 nan 8.270 nan 0.000 0.459 19 V N 2.639 122.433 119.914 -0.200 0.000 2.962 19 V HA 0.531 4.651 4.120 0.000 0.000 0.313 19 V C -1.307 174.587 176.094 -0.333 0.000 1.099 19 V CA -0.403 61.718 62.300 -0.297 0.000 0.971 19 V CB 2.712 34.300 31.823 -0.393 0.000 1.028 19 V HN 0.898 nan 8.190 nan 0.000 0.430 20 S N 5.283 120.744 115.700 -0.398 0.000 2.647 20 S HA 0.682 5.152 4.470 0.000 0.000 0.300 20 S C -1.121 173.254 174.600 -0.374 0.000 1.129 20 S CA -0.261 57.762 58.200 -0.295 0.000 1.029 20 S CB 1.123 64.231 63.200 -0.153 0.000 1.007 20 S HN 0.515 nan 8.310 nan 0.000 0.484 21 F N 1.735 121.566 119.950 -0.198 0.000 2.399 21 F HA 0.588 5.115 4.527 0.000 0.000 0.334 21 F C 1.000 176.822 175.800 0.037 0.000 1.097 21 F CA -0.528 57.409 58.000 -0.105 0.000 1.076 21 F CB 1.361 40.245 39.000 -0.193 0.000 1.162 21 F HN 0.437 nan 8.300 nan 0.000 0.495 22 S N 2.046 117.943 115.700 0.329 0.000 2.509 22 S HA 0.643 5.113 4.470 0.000 0.000 0.297 22 S C -1.159 173.708 174.600 0.446 0.000 1.118 22 S CA -0.501 57.899 58.200 0.333 0.000 1.074 22 S CB 1.083 64.392 63.200 0.182 0.000 1.038 22 S HN 0.857 nan 8.310 nan 0.000 0.498 23 C N 6.199 125.770 119.300 0.452 0.000 2.505 23 C HA 0.701 5.161 4.460 0.000 0.000 0.342 23 C C -0.682 174.490 174.990 0.303 0.000 1.121 23 C CA -0.637 58.576 59.018 0.325 0.000 1.306 23 C CB 0.243 28.093 27.740 0.183 0.000 1.897 23 C HN 1.072 nan 8.230 nan 0.000 0.446 24 R N 4.649 125.267 120.500 0.197 0.000 2.437 24 R HA 0.755 5.095 4.340 0.000 0.000 0.310 24 R C -0.369 176.014 176.300 0.138 0.000 0.955 24 R CA -0.127 56.076 56.100 0.172 0.000 0.851 24 R CB 1.533 31.898 30.300 0.110 0.000 1.161 24 R HN 0.903 nan 8.270 nan 0.000 0.446 25 A N 2.296 125.219 122.820 0.170 0.000 2.310 25 A HA 0.252 4.572 4.320 0.000 0.000 0.299 25 A C 0.987 178.617 177.584 0.077 0.000 1.147 25 A CA -0.331 51.772 52.037 0.110 0.000 0.818 25 A CB 1.113 20.201 19.000 0.145 0.000 1.096 25 A HN 0.983 nan 8.150 nan 0.000 0.495 26 S N 0.908 116.638 115.700 0.049 0.000 2.469 26 S HA -0.050 4.420 4.470 0.000 0.000 0.238 26 S C 0.600 175.224 174.600 0.040 0.000 0.998 26 S CA 1.195 59.418 58.200 0.039 0.000 0.957 26 S CB -0.550 62.666 63.200 0.028 0.000 0.764 26 S HN 0.930 nan 8.310 nan 0.000 0.514 27 Q N -0.484 119.345 119.800 0.048 0.000 2.534 27 Q HA 0.586 4.926 4.340 0.000 0.000 0.290 27 Q C -1.089 174.951 176.000 0.066 0.000 0.991 27 Q CA -0.927 54.905 55.803 0.047 0.000 0.783 27 Q CB 1.105 29.866 28.738 0.039 0.000 1.470 27 Q HN -0.022 nan 8.270 nan 0.000 0.406 28 S N 1.110 116.847 115.700 0.062 0.000 2.525 28 S HA 0.188 4.658 4.470 0.000 0.000 0.285 28 S C 0.692 175.348 174.600 0.093 0.000 1.283 28 S CA -0.429 57.819 58.200 0.081 0.000 1.072 28 S CB -0.014 63.220 63.200 0.057 0.000 0.867 28 S HN 0.584 nan 8.310 nan 0.000 0.492 29 I N 3.066 123.721 120.570 0.142 0.000 3.707 29 I HA 0.394 4.564 4.170 0.000 0.000 0.330 29 I C 1.014 177.209 176.117 0.129 0.000 1.572 29 I CA 0.087 61.447 61.300 0.100 0.000 1.104 29 I CB -1.183 36.830 38.000 0.022 0.000 1.240 29 I HN 0.842 nan 8.210 nan 0.000 0.475 30 G N 2.844 111.741 108.800 0.163 0.000 2.629 30 G HA2 -0.406 3.554 3.960 0.000 0.000 0.313 30 G HA3 -0.406 3.554 3.960 0.000 0.000 0.313 30 G C 0.629 175.689 174.900 0.267 0.000 1.217 30 G CA 1.585 46.782 45.100 0.161 0.000 0.994 30 G HN 0.775 nan 8.290 nan 0.000 0.549 31 T N -2.642 112.028 114.554 0.193 0.000 3.252 31 T HA 0.439 4.789 4.350 0.000 0.000 0.286 31 T C 0.073 174.782 174.700 0.016 0.000 1.013 31 T CA 0.791 63.024 62.100 0.221 0.000 0.914 31 T CB 0.598 69.594 68.868 0.214 0.000 1.131 31 T HN 0.328 nan 8.240 nan 0.000 0.529 32 D N 1.968 122.311 120.400 -0.096 0.000 3.032 32 D HA 0.321 4.961 4.640 0.000 0.000 0.241 32 D C -0.441 175.423 176.300 -0.727 0.000 1.196 32 D CA -0.080 53.750 54.000 -0.283 0.000 0.927 32 D CB 0.028 40.752 40.800 -0.128 0.000 1.129 32 D HN 0.413 nan 8.370 nan 0.000 0.458 33 I N 0.787 120.796 120.570 -0.934 0.000 2.569 33 I HA 0.222 4.392 4.170 0.000 0.000 0.296 33 I C -0.945 174.492 176.117 -1.134 0.000 1.028 33 I CA -0.654 59.982 61.300 -1.106 0.000 1.082 33 I CB 1.479 38.697 38.000 -1.305 0.000 1.264 33 I HN 0.029 nan 8.210 nan 0.000 0.429 34 H N 4.592 123.334 119.070 -0.547 0.000 2.717 34 H HA 0.361 4.917 4.556 0.000 0.000 0.366 34 H C -1.708 173.299 175.328 -0.536 0.000 1.132 34 H CA -0.556 55.212 56.048 -0.467 0.000 1.180 34 H CB 1.182 30.655 29.762 -0.481 0.000 1.678 34 H HN 0.544 nan 8.280 nan 0.000 0.537 35 W N 1.694 122.819 121.300 -0.291 0.000 2.573 35 W HA 0.454 5.114 4.660 0.000 0.000 0.326 35 W C -0.867 175.387 176.519 -0.442 0.000 1.049 35 W CA -0.499 56.722 57.345 -0.207 0.000 1.220 35 W CB 1.034 30.442 29.460 -0.085 0.000 1.373 35 W HN 0.400 nan 8.180 nan 0.000 0.507 36 Y N 0.984 121.451 120.300 0.279 0.000 2.499 36 Y HA 0.384 4.934 4.550 0.000 0.000 0.347 36 Y C -0.058 175.870 175.900 0.047 0.000 0.987 36 Y CA -1.462 56.714 58.100 0.125 0.000 1.044 36 Y CB 1.989 40.504 38.460 0.091 0.000 1.245 36 Y HN 0.309 nan 8.280 nan 0.000 0.461 37 Q N 2.583 122.393 119.800 0.017 0.000 2.312 37 Q HA 0.403 4.743 4.340 0.000 0.000 0.263 37 Q C -1.488 174.414 176.000 -0.163 0.000 0.995 37 Q CA -0.864 54.752 55.803 -0.312 0.000 0.853 37 Q CB 1.829 30.337 28.738 -0.382 0.000 1.300 37 Q HN 0.820 nan 8.270 nan 0.000 0.448 38 Q N 4.278 123.962 119.800 -0.194 0.000 2.337 38 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 38 Q C -1.189 174.756 176.000 -0.090 0.000 0.982 38 Q CA -0.494 55.263 55.803 -0.077 0.000 0.734 38 Q CB 1.265 30.020 28.738 0.028 0.000 1.272 38 Q HN 0.632 nan 8.270 nan 0.000 0.461 39 R N 1.130 121.584 120.500 -0.077 0.000 2.577 39 R HA 0.295 4.635 4.340 0.000 0.000 0.269 39 R C -0.151 176.134 176.300 -0.025 0.000 1.084 39 R CA -0.380 55.691 56.100 -0.048 0.000 1.163 39 R CB 0.606 30.884 30.300 -0.036 0.000 1.100 39 R HN 0.537 nan 8.270 nan 0.000 0.547 40 T N 3.308 117.855 114.554 -0.012 0.000 2.849 40 T HA -0.070 4.280 4.350 0.000 0.000 0.289 40 T C 0.642 175.336 174.700 -0.011 0.000 1.010 40 T CA 0.393 62.492 62.100 -0.003 0.000 1.161 40 T CB -0.142 68.726 68.868 0.001 0.000 0.989 40 T HN 0.634 nan 8.240 nan 0.000 0.523 41 N N 0.239 118.933 118.700 -0.009 0.000 2.713 41 N HA -0.144 4.596 4.740 0.000 0.000 0.251 41 N C 0.376 175.871 175.510 -0.025 0.000 1.117 41 N CA 1.346 54.386 53.050 -0.016 0.000 0.770 41 N CB -1.191 37.288 38.487 -0.013 0.000 1.137 41 N HN 0.845 nan 8.380 nan 0.000 0.566 42 G N -0.655 108.127 108.800 -0.031 0.000 2.597 42 G HA2 0.645 4.605 3.960 0.000 0.000 0.317 42 G HA3 0.645 4.605 3.960 0.000 0.000 0.317 42 G C -0.079 174.791 174.900 -0.051 0.000 1.230 42 G CA 0.202 45.280 45.100 -0.037 0.000 0.996 42 G HN 0.232 nan 8.290 nan 0.000 0.490 43 S N -0.133 115.535 115.700 -0.054 0.000 2.646 43 S HA 0.664 5.134 4.470 0.000 0.000 0.276 43 S C -2.681 171.877 174.600 -0.071 0.000 1.222 43 S CA -1.097 57.059 58.200 -0.073 0.000 1.014 43 S CB 1.563 64.725 63.200 -0.063 0.000 0.991 43 S HN 0.320 nan 8.310 nan 0.000 0.533 44 P HA 0.291 nan 4.420 nan 0.000 0.269 44 P C -0.720 176.597 177.300 0.027 0.000 1.209 44 P CA -0.233 62.828 63.100 -0.065 0.000 0.776 44 P CB 0.353 31.927 31.700 -0.209 0.000 0.876 45 R N 2.626 123.182 120.500 0.093 0.000 2.532 45 R HA 0.401 4.741 4.340 0.000 0.000 0.297 45 R C -1.145 175.216 176.300 0.101 0.000 0.984 45 R CA -1.072 55.075 56.100 0.079 0.000 0.884 45 R CB 0.782 31.072 30.300 -0.017 0.000 1.182 45 R HN 0.325 nan 8.270 nan 0.000 0.442 46 L N 5.536 126.806 121.223 0.078 0.000 2.513 46 L HA 0.088 4.428 4.340 0.000 0.000 0.272 46 L C -0.117 176.644 176.870 -0.182 0.000 1.187 46 L CA 0.786 55.525 54.840 -0.168 0.000 0.895 46 L CB 0.618 42.593 42.059 -0.140 0.000 1.147 46 L HN 0.852 nan 8.230 nan 0.000 0.483 47 L N 5.286 126.373 121.223 -0.228 0.000 2.433 47 L HA 0.360 4.700 4.340 0.000 0.000 0.200 47 L C 0.190 176.993 176.870 -0.113 0.000 1.059 47 L CA 0.142 54.851 54.840 -0.217 0.000 0.835 47 L CB 0.157 42.047 42.059 -0.282 0.000 1.076 47 L HN 0.467 nan 8.230 nan 0.000 0.481 48 I N 0.356 120.897 120.570 -0.048 0.000 2.722 48 I HA 0.235 4.405 4.170 0.000 0.000 0.295 48 I C -1.071 175.076 176.117 0.050 0.000 1.161 48 I CA -0.651 60.679 61.300 0.050 0.000 1.032 48 I CB 2.563 40.647 38.000 0.140 0.000 1.244 48 I HN 0.032 nan 8.210 nan 0.000 0.421 49 K N 4.064 124.515 120.400 0.085 0.000 2.328 49 K HA 0.550 4.870 4.320 0.000 0.000 0.246 49 K C -0.999 175.730 176.600 0.214 0.000 0.955 49 K CA -0.764 55.585 56.287 0.103 0.000 0.817 49 K CB 1.363 33.852 32.500 -0.019 0.000 1.208 49 K HN 0.508 nan 8.250 nan 0.000 0.432 50 Y N 0.896 121.331 120.300 0.225 0.000 3.037 50 Y HA -0.338 4.212 4.550 0.000 0.000 0.204 50 Y C 1.082 177.005 175.900 0.038 0.000 1.275 50 Y CA 0.857 58.978 58.100 0.035 0.000 1.066 50 Y CB -2.445 36.065 38.460 0.084 0.000 1.305 50 Y HN 1.064 nan 8.280 nan 0.000 0.499 51 A N -1.389 121.484 122.820 0.087 0.000 3.292 51 A HA -0.406 3.914 4.320 0.000 0.000 0.241 51 A C 1.679 179.418 177.584 0.259 0.000 0.569 51 A CA 2.756 54.928 52.037 0.225 0.000 1.149 51 A CB -2.053 17.143 19.000 0.327 0.000 1.321 51 A HN 1.758 nan 8.150 nan 0.000 0.679 52 S N -1.260 114.565 115.700 0.209 0.000 2.911 52 S HA 0.381 4.851 4.470 0.000 0.000 0.261 52 S C -0.201 174.481 174.600 0.137 0.000 1.021 52 S CA 0.514 58.810 58.200 0.160 0.000 1.222 52 S CB 0.101 63.381 63.200 0.134 0.000 1.171 52 S HN 0.635 nan 8.310 nan 0.000 0.669 53 E N 2.456 122.755 120.200 0.165 0.000 2.289 53 E HA 0.423 4.773 4.350 0.000 0.000 0.278 53 E C -0.530 176.136 176.600 0.110 0.000 1.032 53 E CA -0.255 56.230 56.400 0.141 0.000 0.854 53 E CB 1.072 30.887 29.700 0.192 0.000 1.046 53 E HN 0.293 nan 8.360 nan 0.000 0.409 54 S N 2.788 118.538 115.700 0.083 0.000 2.585 54 S HA 0.189 4.659 4.470 0.000 0.000 0.273 54 S C 0.185 174.815 174.600 0.051 0.000 1.339 54 S CA -0.386 57.853 58.200 0.065 0.000 1.028 54 S CB 0.462 63.697 63.200 0.059 0.000 0.906 54 S HN 0.322 nan 8.310 nan 0.000 0.528 55 I N 2.360 122.948 120.570 0.031 0.000 2.433 55 I HA 0.243 4.413 4.170 0.000 0.000 0.292 55 I C 0.650 176.776 176.117 0.016 0.000 1.001 55 I CA -0.663 60.645 61.300 0.013 0.000 1.119 55 I CB 1.469 39.457 38.000 -0.020 0.000 1.289 55 I HN 0.715 nan 8.210 nan 0.000 0.438 56 S N 3.363 119.073 115.700 0.017 0.000 2.549 56 S HA 0.460 4.930 4.470 0.000 0.000 0.286 56 S C 1.060 175.668 174.600 0.013 0.000 1.314 56 S CA 0.361 58.572 58.200 0.018 0.000 1.062 56 S CB 1.105 64.316 63.200 0.017 0.000 0.865 56 S HN 1.290 nan 8.310 nan 0.000 0.498 57 G N 1.992 110.803 108.800 0.019 0.000 2.232 57 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 57 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 57 G C -0.004 174.910 174.900 0.023 0.000 0.996 57 G CA -0.055 45.055 45.100 0.017 0.000 0.626 57 G HN 0.693 nan 8.290 nan 0.000 0.509 58 I N 2.484 123.068 120.570 0.024 0.000 2.365 58 I HA 0.350 4.520 4.170 0.000 0.000 0.291 58 I C -1.730 174.463 176.117 0.126 0.000 1.004 58 I CA -2.688 58.635 61.300 0.039 0.000 1.311 58 I CB 0.529 38.515 38.000 -0.025 0.000 1.401 58 I HN -0.105 nan 8.210 nan 0.000 0.491 59 P HA 0.016 nan 4.420 nan 0.000 0.265 59 P C 0.967 178.389 177.300 0.203 0.000 1.187 59 P CA 0.080 63.303 63.100 0.205 0.000 0.766 59 P CB 0.501 32.345 31.700 0.241 0.000 0.820 60 S N 3.144 118.905 115.700 0.102 0.000 2.440 60 S HA -0.248 4.222 4.470 0.000 0.000 0.238 60 S C 1.818 176.442 174.600 0.039 0.000 1.010 60 S CA 0.809 59.051 58.200 0.069 0.000 0.972 60 S CB -0.593 62.627 63.200 0.034 0.000 0.774 60 S HN 0.456 nan 8.310 nan 0.000 0.501 61 R N 0.190 120.684 120.500 -0.010 0.000 2.139 61 R HA -0.026 4.314 4.340 0.000 0.000 0.243 61 R C -0.462 175.690 176.300 -0.247 0.000 1.145 61 R CA 0.889 56.890 56.100 -0.166 0.000 0.976 61 R CB -0.242 29.888 30.300 -0.284 0.000 0.866 61 R HN 0.457 nan 8.270 nan 0.000 0.449 62 F N 0.507 120.450 119.950 -0.012 0.000 2.410 62 F HA 0.189 4.716 4.527 0.000 0.000 0.348 62 F C 0.406 176.184 175.800 -0.037 0.000 1.106 62 F CA -0.029 57.953 58.000 -0.030 0.000 1.163 62 F CB 1.651 40.642 39.000 -0.015 0.000 1.129 62 F HN -0.019 nan 8.300 nan 0.000 0.516 63 S N 1.378 117.142 115.700 0.107 0.000 2.570 63 S HA 0.918 5.388 4.470 0.000 0.000 0.270 63 S C -0.773 173.826 174.600 -0.002 0.000 1.149 63 S CA -0.752 57.479 58.200 0.051 0.000 0.837 63 S CB 1.699 64.911 63.200 0.020 0.000 1.124 63 S HN 0.941 nan 8.310 nan 0.000 0.465 64 G N 0.176 108.991 108.800 0.025 0.000 2.574 64 G HA2 0.806 4.766 3.960 0.000 0.000 0.299 64 G HA3 0.806 4.766 3.960 0.000 0.000 0.299 64 G C -0.788 174.170 174.900 0.097 0.000 1.298 64 G CA -0.390 44.728 45.100 0.031 0.000 0.952 64 G HN 1.750 nan 8.290 nan 0.000 0.477 65 S N -1.350 114.436 115.700 0.142 0.000 2.615 65 S HA 0.939 5.409 4.470 0.000 0.000 0.269 65 S C -0.118 174.589 174.600 0.178 0.000 1.161 65 S CA 0.149 58.429 58.200 0.133 0.000 0.817 65 S CB 1.576 64.813 63.200 0.061 0.000 1.131 65 S HN 2.729 nan 8.310 nan 0.000 0.467 66 G N 0.019 108.868 108.800 0.082 0.000 2.515 66 G HA2 0.457 4.417 3.960 0.000 0.000 0.686 66 G HA3 0.457 4.417 3.960 0.000 0.000 0.686 66 G C -0.552 174.278 174.900 -0.118 0.000 1.274 66 G CA 0.090 45.131 45.100 -0.098 0.000 0.874 66 G HN 2.460 nan 8.290 nan 0.000 0.631 67 S N -0.757 114.686 115.700 -0.429 0.000 2.578 67 S HA 1.000 5.470 4.470 0.000 0.000 0.272 67 S C 0.909 175.304 174.600 -0.341 0.000 1.145 67 S CA 0.739 58.828 58.200 -0.186 0.000 0.835 67 S CB 1.349 64.554 63.200 0.008 0.000 1.104 67 S HN 3.198 nan 8.310 nan 0.000 0.458 68 G N 1.585 110.360 108.800 -0.042 0.000 2.866 68 G HA2 -0.264 3.696 3.960 0.000 0.000 0.274 68 G HA3 -0.264 3.696 3.960 0.000 0.000 0.274 68 G C 0.852 175.771 174.900 0.032 0.000 1.413 68 G CA 1.164 46.252 45.100 -0.020 0.000 0.997 68 G HN 2.247 nan 8.290 nan 0.000 0.559 69 T N -2.333 112.164 114.554 -0.095 0.000 2.959 69 T HA 0.393 4.743 4.350 0.000 0.000 0.254 69 T C 0.162 174.834 174.700 -0.047 0.000 1.003 69 T CA 1.143 63.265 62.100 0.037 0.000 0.950 69 T CB 0.667 69.552 68.868 0.029 0.000 1.090 69 T HN 0.464 nan 8.240 nan 0.000 0.503 70 D N 0.991 121.160 120.400 -0.386 0.000 2.408 70 D HA 0.547 5.187 4.640 0.000 0.000 0.243 70 D C -1.389 174.534 176.300 -0.628 0.000 1.075 70 D CA -0.277 53.546 54.000 -0.296 0.000 0.832 70 D CB 1.569 42.282 40.800 -0.144 0.000 1.162 70 D HN 0.217 nan 8.370 nan 0.000 0.515 71 F N 0.132 120.167 119.950 0.141 0.000 2.577 71 F HA 0.465 4.992 4.527 0.000 0.000 0.318 71 F C 0.538 176.527 175.800 0.315 0.000 1.065 71 F CA -0.602 57.533 58.000 0.226 0.000 0.929 71 F CB 2.275 41.435 39.000 0.267 0.000 1.237 71 F HN -0.082 nan 8.300 nan 0.000 0.468 72 T N 2.705 117.520 114.554 0.435 0.000 2.916 72 T HA 0.547 4.897 4.350 0.000 0.000 0.298 72 T C -1.755 172.916 174.700 -0.047 0.000 1.031 72 T CA -0.476 61.749 62.100 0.209 0.000 0.993 72 T CB 1.867 70.783 68.868 0.080 0.000 1.045 72 T HN 0.465 nan 8.240 nan 0.000 0.454 73 L N 2.690 123.648 121.223 -0.442 0.000 2.305 73 L HA 0.793 5.133 4.340 0.000 0.000 0.284 73 L C -0.600 176.136 176.870 -0.223 0.000 1.013 73 L CA 0.115 54.505 54.840 -0.750 0.000 0.819 73 L CB 1.427 42.455 42.059 -1.719 0.000 1.227 73 L HN 0.607 nan 8.230 nan 0.000 0.417 74 S N 5.037 120.654 115.700 -0.139 0.000 2.532 74 S HA 0.798 5.268 4.470 0.000 0.000 0.301 74 S C -0.921 173.616 174.600 -0.105 0.000 1.083 74 S CA -0.378 57.769 58.200 -0.090 0.000 1.025 74 S CB 1.605 64.751 63.200 -0.089 0.000 1.056 74 S HN 0.436 nan 8.310 nan 0.000 0.494 75 I N 2.808 123.279 120.570 -0.164 0.000 2.439 75 I HA 0.339 4.509 4.170 0.000 0.000 0.285 75 I C -0.708 175.264 176.117 -0.241 0.000 1.021 75 I CA -0.624 60.486 61.300 -0.317 0.000 1.091 75 I CB 1.319 39.103 38.000 -0.359 0.000 1.242 75 I HN 0.414 nan 8.210 nan 0.000 0.439 76 N N 3.864 122.428 118.700 -0.228 0.000 2.408 76 N HA 0.393 5.133 4.740 0.000 0.000 0.257 76 N C -0.094 175.322 175.510 -0.157 0.000 1.064 76 N CA 0.049 53.005 53.050 -0.157 0.000 0.952 76 N CB 0.772 39.188 38.487 -0.117 0.000 1.093 76 N HN 0.602 nan 8.380 nan 0.000 0.490 77 S N 0.949 116.573 115.700 -0.128 0.000 3.590 77 S HA -0.142 4.328 4.470 0.000 0.000 0.527 77 S C -0.194 174.333 174.600 -0.122 0.000 0.745 77 S CA -0.419 57.717 58.200 -0.107 0.000 1.392 77 S CB -1.011 62.137 63.200 -0.087 0.000 0.906 77 S HN 0.320 nan 8.310 nan 0.000 0.760 78 V N 5.265 125.110 119.914 -0.116 0.000 2.843 78 V HA 0.429 4.549 4.120 0.000 0.000 0.305 78 V C 0.738 176.795 176.094 -0.062 0.000 1.065 78 V CA 0.890 63.131 62.300 -0.099 0.000 1.116 78 V CB 1.093 32.870 31.823 -0.077 0.000 0.968 78 V HN 0.836 nan 8.190 nan 0.000 0.487 79 E N 2.011 122.188 120.200 -0.037 0.000 2.416 79 E HA 0.467 4.817 4.350 0.000 0.000 0.273 79 E C 0.439 177.045 176.600 0.010 0.000 0.935 79 E CA -0.625 55.764 56.400 -0.019 0.000 0.784 79 E CB 1.632 31.321 29.700 -0.018 0.000 1.301 79 E HN 0.262 nan 8.360 nan 0.000 0.454 80 S N 0.656 116.356 115.700 -0.000 0.000 2.389 80 S HA -0.313 4.157 4.470 0.000 0.000 0.231 80 S C 1.530 176.149 174.600 0.033 0.000 1.052 80 S CA 2.266 60.469 58.200 0.004 0.000 1.053 80 S CB -0.627 62.562 63.200 -0.018 0.000 0.886 80 S HN 0.750 nan 8.310 nan 0.000 0.456 81 E N 0.985 121.212 120.200 0.044 0.000 2.401 81 E HA -0.170 4.180 4.350 0.000 0.000 0.199 81 E C 0.524 177.203 176.600 0.132 0.000 1.023 81 E CA 1.227 57.669 56.400 0.070 0.000 0.859 81 E CB -0.246 29.496 29.700 0.071 0.000 0.780 81 E HN 0.422 nan 8.360 nan 0.000 0.523 82 D N 0.839 121.338 120.400 0.165 0.000 2.349 82 D HA 0.040 4.680 4.640 0.000 0.000 0.224 82 D C 0.396 176.889 176.300 0.321 0.000 1.029 82 D CA 0.148 54.329 54.000 0.302 0.000 0.879 82 D CB 0.187 41.140 40.800 0.255 0.000 0.906 82 D HN 0.225 nan 8.370 nan 0.000 0.528 83 I N 1.858 122.539 120.570 0.186 0.000 2.581 83 I HA 0.233 4.403 4.170 0.000 0.000 0.285 83 I C 0.779 176.978 176.117 0.136 0.000 1.129 83 I CA 0.284 61.683 61.300 0.165 0.000 1.397 83 I CB -0.415 37.627 38.000 0.070 0.000 1.399 83 I HN -0.095 nan 8.210 nan 0.000 0.537 84 A N 6.556 129.481 122.820 0.176 0.000 2.361 84 A HA 0.411 4.731 4.320 0.000 0.000 0.297 84 A C -1.053 176.536 177.584 0.008 0.000 1.036 84 A CA -0.809 51.234 52.037 0.010 0.000 0.589 84 A CB 0.748 19.644 19.000 -0.173 0.000 1.418 84 A HN 0.639 nan 8.150 nan 0.000 0.539 85 N N -0.491 118.125 118.700 -0.140 0.000 2.473 85 N HA 0.617 5.357 4.740 0.000 0.000 0.291 85 N C -1.858 173.417 175.510 -0.392 0.000 1.083 85 N CA -0.045 52.924 53.050 -0.135 0.000 0.951 85 N CB 0.993 39.425 38.487 -0.092 0.000 1.164 85 N HN 0.476 nan 8.380 nan 0.000 0.480 86 Y N 1.695 121.851 120.300 -0.239 0.000 2.350 86 Y HA 0.377 4.927 4.550 0.000 0.000 0.338 86 Y C -0.909 174.892 175.900 -0.164 0.000 0.961 86 Y CA -0.615 57.382 58.100 -0.172 0.000 1.100 86 Y CB 0.862 39.033 38.460 -0.481 0.000 1.179 86 Y HN 0.430 nan 8.280 nan 0.000 0.454 87 Y N 1.652 122.115 120.300 0.272 0.000 2.446 87 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 87 Y C 0.131 176.106 175.900 0.126 0.000 0.984 87 Y CA -1.398 56.823 58.100 0.202 0.000 1.058 87 Y CB 1.432 39.963 38.460 0.117 0.000 1.220 87 Y HN 0.731 nan 8.280 nan 0.000 0.455 88 C N 1.545 120.814 119.300 -0.051 0.000 2.358 88 C HA 0.836 5.296 4.460 0.000 0.000 0.354 88 C C -0.661 174.237 174.990 -0.153 0.000 1.183 88 C CA -0.662 58.008 59.018 -0.581 0.000 2.150 88 C CB 1.477 28.512 27.740 -1.175 0.000 2.361 88 C HN 0.859 nan 8.230 nan 0.000 0.535 89 Q N 1.491 121.121 119.800 -0.283 0.000 2.320 89 Q HA 0.450 4.790 4.340 0.000 0.000 0.272 89 Q C -1.660 174.074 176.000 -0.444 0.000 1.023 89 Q CA 0.012 55.631 55.803 -0.307 0.000 0.855 89 Q CB 2.386 31.005 28.738 -0.199 0.000 1.367 89 Q HN 1.014 nan 8.270 nan 0.000 0.406 90 Q N 0.736 120.264 119.800 -0.453 0.000 2.266 90 Q HA 0.635 4.975 4.340 0.000 0.000 0.261 90 Q C -0.490 175.226 176.000 -0.473 0.000 0.985 90 Q CA -0.378 55.150 55.803 -0.459 0.000 0.873 90 Q CB 1.909 30.445 28.738 -0.335 0.000 1.306 90 Q HN 0.532 nan 8.270 nan 0.000 0.447 91 S N 0.369 115.791 115.700 -0.465 0.000 2.952 91 S HA 0.173 4.643 4.470 0.000 0.000 0.251 91 S C 0.379 174.936 174.600 -0.071 0.000 1.021 91 S CA -0.116 57.760 58.200 -0.540 0.000 1.067 91 S CB -0.262 62.450 63.200 -0.814 0.000 1.002 91 S HN 0.687 nan 8.310 nan 0.000 0.574 92 N N 2.042 120.713 118.700 -0.049 0.000 2.171 92 N HA 0.084 4.824 4.740 0.000 0.000 0.184 92 N C 0.432 176.012 175.510 0.116 0.000 1.021 92 N CA 0.925 53.998 53.050 0.038 0.000 0.854 92 N CB 0.194 38.686 38.487 0.007 0.000 0.994 92 N HN 0.427 nan 8.380 nan 0.000 0.426 93 R N -1.510 119.065 120.500 0.126 0.000 2.795 93 R HA 0.224 4.564 4.340 0.000 0.000 0.275 93 R C -1.608 174.814 176.300 0.203 0.000 0.981 93 R CA -0.888 55.309 56.100 0.163 0.000 0.917 93 R CB 1.197 31.559 30.300 0.104 0.000 1.202 93 R HN 0.118 nan 8.270 nan 0.000 0.469 94 W N 5.123 126.457 121.300 0.057 0.000 2.272 94 W HA 0.312 4.972 4.660 0.000 0.000 0.318 94 W C -1.815 174.695 176.519 -0.015 0.000 1.255 94 W CA -1.070 56.264 57.345 -0.017 0.000 1.200 94 W CB 0.756 30.170 29.460 -0.078 0.000 1.170 94 W HN 0.374 nan 8.180 nan 0.000 0.549 95 P HA 0.277 nan 4.420 nan 0.000 0.282 95 P C -0.828 176.133 177.300 -0.565 0.000 1.259 95 P CA -0.378 61.793 63.100 -1.548 0.000 0.826 95 P CB 0.966 31.580 31.700 -1.809 0.000 1.064 96 F N 0.612 120.199 119.950 -0.606 0.000 2.553 96 F HA 0.143 4.670 4.527 0.000 0.000 0.356 96 F C 1.447 176.967 175.800 -0.468 0.000 1.142 96 F CA 0.200 57.940 58.000 -0.434 0.000 1.322 96 F CB 0.657 39.422 39.000 -0.392 0.000 1.126 96 F HN 0.338 nan 8.300 nan 0.000 0.599 97 T N -0.297 114.096 114.554 -0.267 0.000 2.896 97 T HA 0.625 4.975 4.350 0.000 0.000 0.297 97 T C -1.057 173.404 174.700 -0.398 0.000 1.108 97 T CA -0.886 61.051 62.100 -0.271 0.000 1.004 97 T CB 1.881 70.663 68.868 -0.144 0.000 1.159 97 T HN 0.236 nan 8.240 nan 0.000 0.499 98 F N 0.241 120.142 119.950 -0.083 0.000 2.492 98 F HA 0.715 5.242 4.527 0.000 0.000 0.327 98 F C 1.161 176.949 175.800 -0.020 0.000 1.079 98 F CA -0.475 57.483 58.000 -0.070 0.000 0.967 98 F CB 1.817 40.758 39.000 -0.098 0.000 1.169 98 F HN 1.029 nan 8.300 nan 0.000 0.472 99 G N -0.164 108.774 108.800 0.230 0.000 2.599 99 G HA2 0.343 4.303 3.960 0.000 0.000 0.264 99 G HA3 0.343 4.303 3.960 0.000 0.000 0.264 99 G C 0.561 175.612 174.900 0.252 0.000 1.200 99 G CA -0.162 45.032 45.100 0.156 0.000 0.896 99 G HN 0.733 nan 8.290 nan 0.000 0.536 100 S N -0.991 114.812 115.700 0.170 0.000 2.561 100 S HA 0.389 4.859 4.470 0.000 0.000 0.225 100 S C 1.223 175.889 174.600 0.110 0.000 0.977 100 S CA 0.547 58.850 58.200 0.171 0.000 0.926 100 S CB -0.565 62.699 63.200 0.105 0.000 0.769 100 S HN 2.354 nan 8.310 nan 0.000 0.533 101 G N -0.236 108.543 108.800 -0.034 0.000 2.777 101 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 101 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 101 G C -0.648 174.166 174.900 -0.144 0.000 1.177 101 G CA -0.528 44.305 45.100 -0.444 0.000 0.775 101 G HN 0.461 nan 8.290 nan 0.000 0.613 102 T N 1.936 116.456 114.554 -0.056 0.000 2.848 102 T HA 0.582 4.932 4.350 0.000 0.000 0.285 102 T C 0.059 174.895 174.700 0.226 0.000 0.995 102 T CA -0.586 61.612 62.100 0.163 0.000 0.970 102 T CB 1.786 70.890 68.868 0.393 0.000 0.976 102 T HN 0.767 nan 8.240 nan 0.000 0.441 103 K N 2.732 123.251 120.400 0.199 0.000 2.172 103 K HA 0.580 4.900 4.320 0.000 0.000 0.276 103 K C -0.995 175.788 176.600 0.306 0.000 1.013 103 K CA -0.938 55.485 56.287 0.227 0.000 0.913 103 K CB 0.583 33.165 32.500 0.136 0.000 1.055 103 K HN 0.381 nan 8.250 nan 0.000 0.461 104 L N 3.338 124.795 121.223 0.390 0.000 2.275 104 L HA 0.446 4.786 4.340 0.000 0.000 0.288 104 L C -0.712 176.281 176.870 0.204 0.000 1.046 104 L CA 0.249 55.283 54.840 0.324 0.000 0.805 104 L CB 0.972 43.305 42.059 0.457 0.000 1.193 104 L HN 0.821 nan 8.230 nan 0.000 0.426 105 E N 5.332 125.616 120.200 0.139 0.000 2.210 105 E HA 0.420 4.770 4.350 0.000 0.000 0.266 105 E C -1.481 175.184 176.600 0.108 0.000 0.883 105 E CA -0.808 55.675 56.400 0.138 0.000 0.761 105 E CB 1.375 31.165 29.700 0.150 0.000 1.156 105 E HN 0.523 nan 8.360 nan 0.000 0.412 106 I N 3.903 124.540 120.570 0.112 0.000 2.354 106 I HA 0.253 4.423 4.170 0.000 0.000 0.292 106 I C -0.163 175.999 176.117 0.075 0.000 0.989 106 I CA -0.733 60.602 61.300 0.059 0.000 1.188 106 I CB 1.424 39.429 38.000 0.009 0.000 1.342 106 I HN 0.502 nan 8.210 nan 0.000 0.457 107 K N 7.036 127.456 120.400 0.035 0.000 2.231 107 K HA 0.309 4.629 4.320 0.000 0.000 0.275 107 K C 0.249 176.732 176.600 -0.196 0.000 1.105 107 K CA -0.451 55.848 56.287 0.019 0.000 0.931 107 K CB 0.791 33.346 32.500 0.091 0.000 1.296 107 K HN 0.582 nan 8.250 nan 0.000 0.446 108 R N 0.757 120.921 120.500 -0.560 0.000 2.602 108 R HA 0.629 4.969 4.340 0.000 0.000 0.237 108 R C -0.202 175.831 176.300 -0.445 0.000 1.219 108 R CA -0.897 54.920 56.100 -0.472 0.000 1.121 108 R CB 0.385 30.410 30.300 -0.459 0.000 1.408 108 R HN 0.283 nan 8.270 nan 0.000 0.559 109 A N 0.874 123.558 122.820 -0.226 0.000 2.386 109 A HA 0.148 4.468 4.320 0.000 0.000 0.248 109 A C -0.510 177.084 177.584 0.016 0.000 1.082 109 A CA -0.538 51.457 52.037 -0.071 0.000 0.789 109 A CB -0.008 18.977 19.000 -0.026 0.000 1.025 109 A HN 0.738 nan 8.150 nan 0.000 0.490 110 D N 0.336 120.832 120.400 0.160 0.000 2.423 110 D HA 0.419 5.059 4.640 0.000 0.000 0.238 110 D C 0.069 176.514 176.300 0.241 0.000 1.142 110 D CA 1.346 55.532 54.000 0.310 0.000 0.884 110 D CB 0.988 41.949 40.800 0.267 0.000 1.199 110 D HN 0.731 nan 8.370 nan 0.000 0.438 111 A N 0.760 123.766 122.820 0.310 0.000 2.437 111 A HA 0.621 4.941 4.320 0.000 0.000 0.293 111 A C -0.442 177.227 177.584 0.142 0.000 1.038 111 A CA -0.695 51.460 52.037 0.198 0.000 0.708 111 A CB 1.458 20.561 19.000 0.171 0.000 1.251 111 A HN 0.550 nan 8.150 nan 0.000 0.409 112 A N 3.921 126.791 122.820 0.083 0.000 2.407 112 A HA 0.697 5.017 4.320 0.000 0.000 0.248 112 A C -2.110 175.465 177.584 -0.016 0.000 1.082 112 A CA -1.165 50.866 52.037 -0.009 0.000 0.785 112 A CB -0.317 18.707 19.000 0.041 0.000 1.020 112 A HN 0.619 nan 8.150 nan 0.000 0.489 113 P HA 0.166 nan 4.420 nan 0.000 0.275 113 P C -0.516 176.822 177.300 0.063 0.000 1.228 113 P CA 0.062 63.199 63.100 0.062 0.000 0.786 113 P CB 0.687 32.345 31.700 -0.071 0.000 0.927 114 T N 2.174 116.794 114.554 0.110 0.000 2.733 114 T HA 0.284 4.634 4.350 0.000 0.000 0.294 114 T C 0.168 174.929 174.700 0.101 0.000 0.956 114 T CA -0.282 61.869 62.100 0.085 0.000 0.987 114 T CB 0.243 69.165 68.868 0.090 0.000 0.920 114 T HN 0.097 nan 8.240 nan 0.000 0.470 115 V N 3.689 123.636 119.914 0.055 0.000 2.427 115 V HA 0.588 4.708 4.120 0.000 0.000 0.286 115 V C 0.140 176.239 176.094 0.008 0.000 1.034 115 V CA -0.608 61.717 62.300 0.041 0.000 0.893 115 V CB 1.685 33.496 31.823 -0.020 0.000 0.982 115 V HN 0.910 nan 8.190 nan 0.000 0.452 116 S N 4.523 120.230 115.700 0.011 0.000 2.571 116 S HA 0.716 5.186 4.470 0.000 0.000 0.284 116 S C -0.825 173.559 174.600 -0.360 0.000 1.128 116 S CA -0.381 57.706 58.200 -0.188 0.000 0.970 116 S CB 1.891 65.045 63.200 -0.077 0.000 1.039 116 S HN 0.612 nan 8.310 nan 0.000 0.485 117 I N 2.627 122.882 120.570 -0.526 0.000 2.530 117 I HA 0.712 4.882 4.170 0.000 0.000 0.297 117 I C -1.930 173.802 176.117 -0.642 0.000 1.011 117 I CA -0.789 60.308 61.300 -0.338 0.000 1.107 117 I CB 0.836 38.830 38.000 -0.011 0.000 1.285 117 I HN 0.537 nan 8.210 nan 0.000 0.436 118 F N 7.035 126.926 119.950 -0.099 0.000 2.518 118 F HA 0.618 5.145 4.527 0.000 0.000 0.323 118 F C -2.327 173.261 175.800 -0.353 0.000 1.129 118 F CA -2.128 55.728 58.000 -0.240 0.000 0.920 118 F CB 1.354 40.202 39.000 -0.253 0.000 1.160 118 F HN 0.278 nan 8.300 nan 0.000 0.440 119 P HA 0.174 nan 4.420 nan 0.000 0.274 119 P C -2.434 174.682 177.300 -0.308 0.000 1.231 119 P CA -1.077 61.590 63.100 -0.721 0.000 0.790 119 P CB 0.061 31.212 31.700 -0.915 0.000 0.951 120 P HA -0.012 nan 4.420 nan 0.000 0.267 120 P C -0.254 176.927 177.300 -0.198 0.000 1.200 120 P CA 0.154 63.078 63.100 -0.293 0.000 0.772 120 P CB 0.370 31.769 31.700 -0.500 0.000 0.855 121 S N 0.584 116.194 115.700 -0.150 0.000 2.603 121 S HA 0.098 4.568 4.470 0.000 0.000 0.268 121 S C 1.564 176.118 174.600 -0.078 0.000 1.317 121 S CA 0.037 58.177 58.200 -0.100 0.000 1.012 121 S CB 0.331 63.480 63.200 -0.086 0.000 0.926 121 S HN 0.559 nan 8.310 nan 0.000 0.539 122 S N 0.911 116.583 115.700 -0.047 0.000 2.402 122 S HA -0.135 4.335 4.470 0.000 0.000 0.229 122 S C 1.306 175.889 174.600 -0.028 0.000 1.021 122 S CA 0.994 59.179 58.200 -0.025 0.000 0.974 122 S CB -0.789 62.404 63.200 -0.011 0.000 0.800 122 S HN 0.796 nan 8.310 nan 0.000 0.484 123 E N 1.635 121.813 120.200 -0.036 0.000 2.110 123 E HA -0.150 4.200 4.350 0.000 0.000 0.193 123 E C 2.218 178.794 176.600 -0.040 0.000 0.988 123 E CA 1.395 57.776 56.400 -0.033 0.000 0.804 123 E CB -0.335 29.344 29.700 -0.035 0.000 0.745 123 E HN 0.798 nan 8.360 nan 0.000 0.458 124 Q N 0.438 120.204 119.800 -0.057 0.000 2.049 124 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 124 Q C 2.113 178.077 176.000 -0.059 0.000 0.971 124 Q CA 0.876 56.639 55.803 -0.067 0.000 0.833 124 Q CB -0.053 28.626 28.738 -0.097 0.000 0.896 124 Q HN 0.292 nan 8.270 nan 0.000 0.434 125 L N 0.415 121.602 121.223 -0.060 0.000 2.081 125 L HA -0.206 4.134 4.340 0.000 0.000 0.212 125 L C 2.344 179.209 176.870 -0.008 0.000 1.080 125 L CA 1.580 56.401 54.840 -0.031 0.000 0.754 125 L CB -0.636 41.422 42.059 -0.001 0.000 0.893 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 T N -1.069 113.478 114.554 -0.011 0.000 2.977 126 T HA -0.118 4.232 4.350 0.000 0.000 0.271 126 T C 1.771 176.467 174.700 -0.007 0.000 1.105 126 T CA 1.423 63.520 62.100 -0.005 0.000 1.116 126 T CB -0.192 68.671 68.868 -0.008 0.000 0.878 126 T HN 0.540 nan 8.240 nan 0.000 0.509 127 S N -0.151 115.540 115.700 -0.015 0.000 2.557 127 S HA 0.451 4.921 4.470 0.000 0.000 0.223 127 S C 1.615 176.209 174.600 -0.011 0.000 0.969 127 S CA 0.270 58.461 58.200 -0.015 0.000 0.927 127 S CB 0.134 63.321 63.200 -0.022 0.000 0.806 127 S HN 0.601 nan 8.310 nan 0.000 0.489 128 G N -0.096 108.701 108.800 -0.006 0.000 2.136 128 G HA2 -0.019 3.941 3.960 0.000 0.000 0.242 128 G HA3 -0.019 3.941 3.960 0.000 0.000 0.242 128 G C 0.263 175.160 174.900 -0.005 0.000 0.989 128 G CA -0.229 44.873 45.100 0.003 0.000 0.682 128 G HN 1.225 nan 8.290 nan 0.000 0.522 129 G N -1.234 107.550 108.800 -0.027 0.000 2.519 129 G HA2 0.924 4.884 3.960 0.000 0.000 0.307 129 G HA3 0.924 4.884 3.960 0.000 0.000 0.307 129 G C -0.580 174.259 174.900 -0.100 0.000 1.266 129 G CA -0.045 45.026 45.100 -0.049 0.000 0.970 129 G HN 1.680 nan 8.290 nan 0.000 0.481 130 A N 0.745 123.478 122.820 -0.143 0.000 2.414 130 A HA 0.750 5.070 4.320 0.000 0.000 0.286 130 A C -0.386 177.023 177.584 -0.292 0.000 1.073 130 A CA -0.488 51.367 52.037 -0.303 0.000 0.727 130 A CB 1.417 20.127 19.000 -0.484 0.000 1.215 130 A HN 0.766 nan 8.150 nan 0.000 0.430 131 S N 1.087 116.621 115.700 -0.277 0.000 2.449 131 S HA 0.566 5.036 4.470 0.000 0.000 0.310 131 S C -0.273 174.195 174.600 -0.220 0.000 1.096 131 S CA -0.488 57.580 58.200 -0.220 0.000 1.095 131 S CB 1.450 64.558 63.200 -0.153 0.000 1.007 131 S HN 0.647 nan 8.310 nan 0.000 0.474 132 V N 4.110 123.909 119.914 -0.191 0.000 2.370 132 V HA 0.449 4.569 4.120 0.000 0.000 0.279 132 V C -0.180 175.971 176.094 0.096 0.000 1.029 132 V CA -0.634 61.652 62.300 -0.024 0.000 0.870 132 V CB 1.237 33.086 31.823 0.044 0.000 0.984 132 V HN 0.649 nan 8.190 nan 0.000 0.451 133 V N 4.134 124.142 119.914 0.157 0.000 2.513 133 V HA 0.476 4.596 4.120 0.000 0.000 0.299 133 V C -0.159 176.064 176.094 0.214 0.000 1.035 133 V CA -0.459 61.923 62.300 0.135 0.000 0.889 133 V CB 1.812 33.562 31.823 -0.122 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.440 134 C N 6.349 125.778 119.300 0.216 0.000 2.396 134 C HA 0.766 5.226 4.460 0.000 0.000 0.321 134 C C -1.024 174.079 174.990 0.189 0.000 1.233 134 C CA -0.604 58.484 59.018 0.117 0.000 1.440 134 C CB 0.212 27.961 27.740 0.015 0.000 2.110 134 C HN 0.658 nan 8.230 nan 0.000 0.473 135 F N 6.377 126.454 119.950 0.212 0.000 2.436 135 F HA 0.620 5.147 4.527 0.000 0.000 0.340 135 F C -0.006 175.865 175.800 0.119 0.000 1.113 135 F CA -1.349 56.756 58.000 0.176 0.000 1.022 135 F CB 1.480 40.622 39.000 0.237 0.000 1.128 135 F HN 0.237 nan 8.300 nan 0.000 0.466 136 L N 4.224 125.647 121.223 0.333 0.000 2.356 136 L HA 0.363 4.703 4.340 0.000 0.000 0.264 136 L C -0.461 176.637 176.870 0.380 0.000 1.029 136 L CA -0.258 54.741 54.840 0.266 0.000 0.897 136 L CB 0.420 42.582 42.059 0.173 0.000 1.256 136 L HN 0.617 nan 8.230 nan 0.000 0.444 137 N N 3.547 122.414 118.700 0.278 0.000 2.443 137 N HA 0.321 5.061 4.740 0.000 0.000 0.295 137 N C -0.146 175.454 175.510 0.150 0.000 1.076 137 N CA -0.739 52.413 53.050 0.171 0.000 0.919 137 N CB 1.010 39.545 38.487 0.080 0.000 1.176 137 N HN 0.387 nan 8.380 nan 0.000 0.487 138 N N 1.336 120.038 118.700 0.005 0.000 2.696 138 N HA -0.190 4.550 4.740 0.000 0.000 0.256 138 N C -1.272 174.269 175.510 0.052 0.000 1.031 138 N CA 0.940 53.971 53.050 -0.031 0.000 0.730 138 N CB -1.166 37.324 38.487 0.005 0.000 0.894 138 N HN 0.399 nan 8.380 nan 0.000 0.544 139 F N -1.002 119.001 119.950 0.088 0.000 2.557 139 F HA 0.840 5.367 4.527 0.000 0.000 0.336 139 F C -0.394 175.561 175.800 0.257 0.000 1.058 139 F CA -1.400 56.616 58.000 0.026 0.000 0.988 139 F CB 1.130 39.987 39.000 -0.239 0.000 1.275 139 F HN 0.036 nan 8.300 nan 0.000 0.488 140 Y N 1.661 122.220 120.300 0.431 0.000 2.474 140 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 140 Y C -3.009 173.186 175.900 0.493 0.000 1.160 140 Y CA -2.418 55.952 58.100 0.450 0.000 1.056 140 Y CB 2.043 40.671 38.460 0.280 0.000 1.330 140 Y HN 0.566 nan 8.280 nan 0.000 0.447 141 P HA 0.055 nan 4.420 nan 0.000 0.271 141 P C -0.330 176.902 177.300 -0.113 0.000 1.244 141 P CA 0.018 62.722 63.100 -0.660 0.000 0.793 141 P CB 0.970 32.409 31.700 -0.434 0.000 0.984 142 K N -0.446 119.642 120.400 -0.519 0.000 2.439 142 K HA 0.001 4.321 4.320 0.000 0.000 0.197 142 K C -0.023 176.638 176.600 0.102 0.000 1.041 142 K CA 0.531 56.656 56.287 -0.271 0.000 0.970 142 K CB -0.358 31.395 32.500 -1.245 0.000 0.773 142 K HN 0.270 nan 8.250 nan 0.000 0.479 143 D N 2.200 122.557 120.400 -0.071 0.000 2.401 143 D HA 0.078 4.718 4.640 0.000 0.000 0.254 143 D C -0.142 176.133 176.300 -0.041 0.000 1.192 143 D CA 0.545 54.494 54.000 -0.085 0.000 0.885 143 D CB 0.865 41.572 40.800 -0.155 0.000 1.147 143 D HN 0.184 nan 8.370 nan 0.000 0.478 144 I N 1.862 122.428 120.570 -0.008 0.000 2.882 144 I HA 0.196 4.366 4.170 0.000 0.000 0.298 144 I C -1.781 174.355 176.117 0.032 0.000 1.462 144 I CA -0.591 60.678 61.300 -0.051 0.000 1.000 144 I CB 2.405 40.207 38.000 -0.331 0.000 1.340 144 I HN 0.219 nan 8.210 nan 0.000 0.462 145 N N 4.318 123.018 118.700 0.001 0.000 2.238 145 N HA 0.542 5.282 4.740 0.000 0.000 0.302 145 N C -1.324 174.192 175.510 0.011 0.000 1.072 145 N CA -0.300 52.776 53.050 0.042 0.000 0.792 145 N CB 3.260 41.760 38.487 0.021 0.000 1.425 145 N HN 0.366 nan 8.380 nan 0.000 0.478 146 V N 1.243 121.182 119.914 0.042 0.000 2.680 146 V HA 0.529 4.649 4.120 0.000 0.000 0.309 146 V C -0.858 175.231 176.094 -0.007 0.000 1.052 146 V CA -0.572 61.713 62.300 -0.025 0.000 0.908 146 V CB 1.918 33.731 31.823 -0.017 0.000 1.001 146 V HN 0.636 nan 8.190 nan 0.000 0.431 147 K N 5.270 125.610 120.400 -0.101 0.000 2.427 147 K HA 0.471 4.791 4.320 0.000 0.000 0.252 147 K C -1.993 174.523 176.600 -0.141 0.000 0.931 147 K CA -0.631 55.636 56.287 -0.034 0.000 0.793 147 K CB 1.678 34.165 32.500 -0.021 0.000 1.211 147 K HN 0.691 nan 8.250 nan 0.000 0.426 148 W N 2.931 124.234 121.300 0.004 0.000 2.551 148 W HA 0.458 5.118 4.660 0.000 0.000 0.330 148 W C -0.332 176.168 176.519 -0.032 0.000 1.063 148 W CA -0.475 56.869 57.345 -0.002 0.000 1.222 148 W CB 1.608 31.078 29.460 0.016 0.000 1.349 148 W HN 0.272 nan 8.180 nan 0.000 0.536 149 K N 3.653 124.163 120.400 0.183 0.000 2.482 149 K HA 0.535 4.855 4.320 0.000 0.000 0.251 149 K C -1.229 175.350 176.600 -0.035 0.000 0.936 149 K CA -0.796 55.516 56.287 0.041 0.000 0.791 149 K CB 2.137 34.623 32.500 -0.022 0.000 1.213 149 K HN 0.352 nan 8.250 nan 0.000 0.428 150 I N 2.790 123.266 120.570 -0.156 0.000 2.389 150 I HA 0.129 4.299 4.170 0.000 0.000 0.288 150 I C -0.350 175.584 176.117 -0.305 0.000 0.999 150 I CA -0.417 60.645 61.300 -0.398 0.000 1.129 150 I CB 1.531 39.159 38.000 -0.620 0.000 1.288 150 I HN 0.671 nan 8.210 nan 0.000 0.444 151 D N 5.453 125.682 120.400 -0.285 0.000 2.708 151 D HA -0.203 4.437 4.640 0.000 0.000 0.236 151 D C 1.141 177.377 176.300 -0.107 0.000 1.146 151 D CA 1.497 55.402 54.000 -0.159 0.000 0.662 151 D CB -0.882 39.861 40.800 -0.095 0.000 1.059 151 D HN 1.167 nan 8.370 nan 0.000 0.428 152 G N -1.260 107.478 108.800 -0.104 0.000 2.179 152 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 152 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 152 G C 0.325 175.191 174.900 -0.057 0.000 0.977 152 G CA 0.552 45.610 45.100 -0.069 0.000 0.641 152 G HN 0.568 nan 8.290 nan 0.000 0.533 153 S N 0.551 116.209 115.700 -0.070 0.000 2.456 153 S HA 0.492 4.962 4.470 0.000 0.000 0.316 153 S C 0.065 174.641 174.600 -0.039 0.000 1.089 153 S CA -0.481 57.689 58.200 -0.050 0.000 1.101 153 S CB 1.956 65.126 63.200 -0.051 0.000 0.995 153 S HN 0.516 nan 8.310 nan 0.000 0.468 154 E N 2.051 122.244 120.200 -0.012 0.000 2.608 154 E HA -0.051 4.299 4.350 0.000 0.000 0.259 154 E C -0.025 176.589 176.600 0.024 0.000 0.951 154 E CA 0.214 56.626 56.400 0.020 0.000 0.945 154 E CB 0.436 30.151 29.700 0.024 0.000 0.916 154 E HN 0.322 nan 8.360 nan 0.000 0.477 155 R N 2.881 123.422 120.500 0.069 0.000 2.670 155 R HA 0.195 4.535 4.340 0.000 0.000 0.289 155 R C -0.219 176.129 176.300 0.080 0.000 0.965 155 R CA -0.099 56.029 56.100 0.046 0.000 0.899 155 R CB 1.245 31.557 30.300 0.020 0.000 1.173 155 R HN 0.688 nan 8.270 nan 0.000 0.456 156 Q N 1.234 121.055 119.800 0.036 0.000 2.459 156 Q HA 0.276 4.616 4.340 0.000 0.000 0.260 156 Q C -0.383 175.619 176.000 0.003 0.000 0.828 156 Q CA -0.203 55.625 55.803 0.042 0.000 0.987 156 Q CB 0.529 29.295 28.738 0.047 0.000 1.216 156 Q HN 0.523 nan 8.270 nan 0.000 0.558 157 N N 0.541 119.234 118.700 -0.012 0.000 2.518 157 N HA 0.279 5.019 4.740 0.000 0.000 0.266 157 N C 0.606 176.079 175.510 -0.061 0.000 1.196 157 N CA 1.399 54.435 53.050 -0.023 0.000 0.947 157 N CB 0.783 39.263 38.487 -0.011 0.000 1.098 157 N HN 0.374 nan 8.380 nan 0.000 0.450 158 G N -0.515 108.249 108.800 -0.059 0.000 2.159 158 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 158 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 158 G C -0.312 174.498 174.900 -0.150 0.000 0.977 158 G CA 0.179 45.224 45.100 -0.092 0.000 0.652 158 G HN 0.461 nan 8.290 nan 0.000 0.531 159 V N 1.503 121.337 119.914 -0.134 0.000 2.394 159 V HA 0.694 4.814 4.120 0.000 0.000 0.282 159 V C 0.506 176.573 176.094 -0.044 0.000 1.031 159 V CA -0.457 61.751 62.300 -0.153 0.000 0.881 159 V CB 1.596 33.347 31.823 -0.120 0.000 0.982 159 V HN 0.304 nan 8.190 nan 0.000 0.451 160 L N 5.423 126.620 121.223 -0.043 0.000 2.385 160 L HA 0.624 4.964 4.340 0.000 0.000 0.273 160 L C -0.440 176.410 176.870 -0.033 0.000 0.990 160 L CA -0.551 54.283 54.840 -0.011 0.000 0.821 160 L CB 2.104 44.154 42.059 -0.015 0.000 1.279 160 L HN 0.567 nan 8.230 nan 0.000 0.412 161 N N 1.187 119.833 118.700 -0.089 0.000 2.404 161 N HA 0.554 5.294 4.740 0.000 0.000 0.297 161 N C -1.090 174.108 175.510 -0.521 0.000 1.163 161 N CA -0.467 52.365 53.050 -0.362 0.000 0.864 161 N CB 2.330 40.473 38.487 -0.573 0.000 1.247 161 N HN 0.441 nan 8.380 nan 0.000 0.510 162 S N 0.361 115.647 115.700 -0.691 0.000 2.572 162 S HA 0.572 5.042 4.470 0.000 0.000 0.274 162 S C -1.887 172.464 174.600 -0.415 0.000 1.150 162 S CA -0.749 57.236 58.200 -0.359 0.000 0.944 162 S CB 0.682 63.831 63.200 -0.086 0.000 1.071 162 S HN 0.419 nan 8.310 nan 0.000 0.479 163 W N 3.542 124.917 121.300 0.125 0.000 2.632 163 W HA 0.349 5.009 4.660 0.000 0.000 0.328 163 W C 0.607 177.193 176.519 0.113 0.000 1.044 163 W CA -0.806 56.626 57.345 0.146 0.000 1.225 163 W CB 1.656 31.210 29.460 0.157 0.000 1.396 163 W HN 0.786 nan 8.180 nan 0.000 0.499 164 T N -1.089 113.632 114.554 0.279 0.000 2.788 164 T HA 0.233 4.583 4.350 0.000 0.000 0.280 164 T C -0.190 174.634 174.700 0.205 0.000 0.984 164 T CA -0.263 61.935 62.100 0.164 0.000 0.972 164 T CB 1.495 70.393 68.868 0.050 0.000 1.039 164 T HN 0.169 nan 8.240 nan 0.000 0.530 165 D N -0.142 120.324 120.400 0.109 0.000 2.423 165 D HA 0.243 4.883 4.640 0.000 0.000 0.255 165 D C 0.105 176.349 176.300 -0.093 0.000 1.174 165 D CA -0.371 53.688 54.000 0.098 0.000 1.008 165 D CB 0.580 41.416 40.800 0.061 0.000 1.101 165 D HN 0.687 nan 8.370 nan 0.000 0.516 166 Q N 0.775 120.428 119.800 -0.245 0.000 2.315 166 Q HA -0.020 4.320 4.340 0.000 0.000 0.289 166 Q C -0.878 174.929 176.000 -0.323 0.000 1.044 166 Q CA 0.003 55.399 55.803 -0.678 0.000 0.920 166 Q CB 0.556 28.992 28.738 -0.503 0.000 1.214 166 Q HN 0.346 nan 8.270 nan 0.000 0.392 167 D N 1.153 121.354 120.400 -0.331 0.000 2.348 167 D HA 0.019 4.659 4.640 0.000 0.000 0.253 167 D C 0.482 176.714 176.300 -0.114 0.000 1.161 167 D CA 0.083 53.978 54.000 -0.176 0.000 0.876 167 D CB 0.916 41.618 40.800 -0.162 0.000 1.160 167 D HN 0.534 nan 8.370 nan 0.000 0.459 168 S N 3.265 118.926 115.700 -0.066 0.000 2.660 168 S HA -0.013 4.457 4.470 0.000 0.000 0.223 168 S C 1.205 175.790 174.600 -0.025 0.000 0.963 168 S CA 0.094 58.277 58.200 -0.028 0.000 0.932 168 S CB 0.007 63.205 63.200 -0.004 0.000 0.775 168 S HN 0.360 nan 8.310 nan 0.000 0.531 169 K N 1.810 122.185 120.400 -0.043 0.000 2.214 169 K HA 0.098 4.418 4.320 0.000 0.000 0.201 169 K C 0.648 177.226 176.600 -0.038 0.000 1.049 169 K CA 1.268 57.534 56.287 -0.035 0.000 0.978 169 K CB -0.104 32.373 32.500 -0.039 0.000 0.842 169 K HN 0.677 nan 8.250 nan 0.000 0.474 170 D N -1.701 118.667 120.400 -0.055 0.000 2.563 170 D HA 0.089 4.729 4.640 0.000 0.000 0.256 170 D C -0.377 175.880 176.300 -0.071 0.000 1.400 170 D CA -0.081 53.887 54.000 -0.053 0.000 0.800 170 D CB 0.263 41.037 40.800 -0.043 0.000 1.145 170 D HN -0.135 nan 8.370 nan 0.000 0.501 171 S N -0.588 115.058 115.700 -0.089 0.000 3.380 171 S HA -0.182 4.288 4.470 0.000 0.000 0.300 171 S C 0.679 175.227 174.600 -0.086 0.000 1.255 171 S CA 1.321 59.460 58.200 -0.102 0.000 0.963 171 S CB -2.396 60.749 63.200 -0.092 0.000 1.106 171 S HN 0.895 nan 8.310 nan 0.000 0.629 172 T N -1.550 112.935 114.554 -0.116 0.000 2.893 172 T HA 0.776 5.126 4.350 0.000 0.000 0.279 172 T C -0.300 174.193 174.700 -0.346 0.000 0.991 172 T CA -0.598 61.476 62.100 -0.043 0.000 0.950 172 T CB 0.989 69.837 68.868 -0.033 0.000 1.223 172 T HN 0.151 nan 8.240 nan 0.000 0.585 173 Y N -1.063 119.030 120.300 -0.346 0.000 2.598 173 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 173 Y C 0.349 175.740 175.900 -0.848 0.000 1.038 173 Y CA -0.905 56.885 58.100 -0.515 0.000 1.100 173 Y CB 2.610 40.751 38.460 -0.532 0.000 1.281 173 Y HN 0.823 nan 8.280 nan 0.000 0.488 174 S N 1.851 117.374 115.700 -0.295 0.000 2.588 174 S HA 0.722 5.192 4.470 0.000 0.000 0.275 174 S C -1.497 173.214 174.600 0.185 0.000 1.130 174 S CA -0.902 57.240 58.200 -0.097 0.000 0.855 174 S CB 2.160 65.314 63.200 -0.076 0.000 1.116 174 S HN 0.631 nan 8.310 nan 0.000 0.472 175 M N 2.406 122.187 119.600 0.301 0.000 2.421 175 M HA 0.557 5.037 4.480 0.000 0.000 0.287 175 M C -1.577 174.785 176.300 0.102 0.000 1.183 175 M CA -0.387 54.994 55.300 0.134 0.000 0.916 175 M CB 2.002 34.704 32.600 0.170 0.000 1.701 175 M HN 0.781 nan 8.290 nan 0.000 0.470 176 S N 2.052 117.749 115.700 -0.004 0.000 2.532 176 S HA 0.769 5.239 4.470 0.000 0.000 0.301 176 S C -0.966 173.657 174.600 0.038 0.000 1.083 176 S CA -0.641 57.665 58.200 0.176 0.000 1.025 176 S CB 1.971 65.326 63.200 0.258 0.000 1.056 176 S HN 0.692 nan 8.310 nan 0.000 0.494 177 S N 1.449 117.253 115.700 0.173 0.000 2.647 177 S HA 0.649 5.119 4.470 0.000 0.000 0.300 177 S C -1.145 173.659 174.600 0.339 0.000 1.129 177 S CA -0.438 57.905 58.200 0.239 0.000 1.029 177 S CB 1.059 64.487 63.200 0.380 0.000 1.007 177 S HN 0.816 nan 8.310 nan 0.000 0.484 178 T N 5.209 119.843 114.554 0.134 0.000 2.786 178 T HA 0.434 4.784 4.350 0.000 0.000 0.283 178 T C -0.958 173.593 174.700 -0.247 0.000 0.992 178 T CA -0.406 61.690 62.100 -0.007 0.000 0.954 178 T CB 1.028 69.883 68.868 -0.022 0.000 0.934 178 T HN 0.525 nan 8.240 nan 0.000 0.440 179 L N 4.405 125.306 121.223 -0.536 0.000 2.264 179 L HA 0.528 4.868 4.340 0.000 0.000 0.287 179 L C -0.232 176.420 176.870 -0.364 0.000 1.039 179 L CA 0.139 54.569 54.840 -0.683 0.000 0.829 179 L CB 0.583 41.859 42.059 -1.305 0.000 1.211 179 L HN 0.546 nan 8.230 nan 0.000 0.427 180 T N 6.654 121.067 114.554 -0.235 0.000 2.767 180 T HA 0.685 5.035 4.350 0.000 0.000 0.284 180 T C -0.244 174.396 174.700 -0.100 0.000 0.973 180 T CA -0.275 61.733 62.100 -0.154 0.000 0.996 180 T CB 0.747 69.549 68.868 -0.111 0.000 0.927 180 T HN 0.463 nan 8.240 nan 0.000 0.456 181 L N 1.939 123.121 121.223 -0.070 0.000 2.359 181 L HA 0.620 4.960 4.340 0.000 0.000 0.256 181 L C 0.764 177.644 176.870 0.017 0.000 1.026 181 L CA -1.395 53.451 54.840 0.010 0.000 0.828 181 L CB 2.199 44.324 42.059 0.110 0.000 1.406 181 L HN 0.625 nan 8.230 nan 0.000 0.413 182 T N -3.156 111.431 114.554 0.054 0.000 2.868 182 T HA 0.128 4.478 4.350 0.000 0.000 0.292 182 T C 0.852 175.610 174.700 0.098 0.000 1.028 182 T CA -0.515 61.614 62.100 0.049 0.000 1.059 182 T CB 1.481 70.377 68.868 0.048 0.000 0.991 182 T HN 0.728 nan 8.240 nan 0.000 0.531 183 K N 0.710 121.158 120.400 0.080 0.000 2.074 183 K HA -0.224 4.096 4.320 0.000 0.000 0.209 183 K C 1.404 178.105 176.600 0.170 0.000 1.048 183 K CA 2.233 58.600 56.287 0.134 0.000 0.926 183 K CB -0.415 32.136 32.500 0.084 0.000 0.713 183 K HN 0.702 nan 8.250 nan 0.000 0.444 184 D N 0.297 120.761 120.400 0.106 0.000 2.087 184 D HA -0.196 4.444 4.640 0.000 0.000 0.192 184 D C 1.825 178.182 176.300 0.095 0.000 0.993 184 D CA 1.548 55.595 54.000 0.078 0.000 0.828 184 D CB -0.205 40.623 40.800 0.048 0.000 0.968 184 D HN 0.296 nan 8.370 nan 0.000 0.448 185 E N -0.504 119.771 120.200 0.126 0.000 2.130 185 E HA -0.248 4.102 4.350 0.000 0.000 0.196 185 E C 1.908 178.688 176.600 0.301 0.000 0.998 185 E CA 1.016 57.522 56.400 0.176 0.000 0.806 185 E CB -0.424 29.385 29.700 0.182 0.000 0.738 185 E HN 0.463 nan 8.360 nan 0.000 0.459 186 Y N 1.075 121.483 120.300 0.180 0.000 2.242 186 Y HA -0.067 4.484 4.550 0.000 0.000 0.291 186 Y C 1.734 177.773 175.900 0.231 0.000 1.137 186 Y CA 1.702 59.951 58.100 0.248 0.000 1.181 186 Y CB 0.061 38.580 38.460 0.099 0.000 0.989 186 Y HN 0.039 nan 8.280 nan 0.000 0.527 187 E N 0.768 120.990 120.200 0.038 0.000 2.268 187 E HA -0.151 4.199 4.350 0.000 0.000 0.195 187 E C 1.393 177.927 176.600 -0.110 0.000 0.995 187 E CA 1.076 57.432 56.400 -0.073 0.000 0.836 187 E CB -0.272 29.434 29.700 0.010 0.000 0.763 187 E HN 0.689 nan 8.360 nan 0.000 0.491 188 R N 0.467 120.881 120.500 -0.145 0.000 2.568 188 R HA 0.171 4.511 4.340 0.000 0.000 0.288 188 R C -0.030 175.951 176.300 -0.532 0.000 1.077 188 R CA -0.032 55.894 56.100 -0.289 0.000 1.102 188 R CB 0.053 30.170 30.300 -0.305 0.000 1.278 188 R HN -0.029 nan 8.270 nan 0.000 0.560 189 H N -0.150 118.872 119.070 -0.081 0.000 2.851 189 H HA 0.181 4.737 4.556 0.000 0.000 0.372 189 H C -0.566 174.675 175.328 -0.144 0.000 1.158 189 H CA -0.943 55.016 56.048 -0.148 0.000 1.159 189 H CB 2.130 31.747 29.762 -0.242 0.000 1.757 189 H HN 0.102 nan 8.280 nan 0.000 0.546 190 N N 1.009 119.685 118.700 -0.040 0.000 2.255 190 N HA -0.059 4.681 4.740 0.000 0.000 0.192 190 N C 0.079 175.555 175.510 -0.057 0.000 1.049 190 N CA 0.360 53.388 53.050 -0.037 0.000 0.886 190 N CB 0.396 38.858 38.487 -0.041 0.000 1.064 190 N HN 0.508 nan 8.380 nan 0.000 0.457 191 S N -0.587 115.009 115.700 -0.174 0.000 2.525 191 S HA 0.410 4.880 4.470 0.000 0.000 0.290 191 S C -1.284 173.063 174.600 -0.422 0.000 1.152 191 S CA -0.705 57.367 58.200 -0.213 0.000 1.072 191 S CB 1.072 64.184 63.200 -0.147 0.000 1.027 191 S HN 0.249 nan 8.310 nan 0.000 0.500 192 Y N 0.877 120.902 120.300 -0.459 0.000 2.376 192 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 192 Y C 0.615 176.362 175.900 -0.256 0.000 0.965 192 Y CA -0.547 57.369 58.100 -0.306 0.000 1.078 192 Y CB 2.382 40.638 38.460 -0.340 0.000 1.193 192 Y HN 0.961 nan 8.280 nan 0.000 0.452 193 T N -0.436 114.136 114.554 0.031 0.000 2.912 193 T HA 0.572 4.923 4.350 0.000 0.000 0.299 193 T C -1.290 173.254 174.700 -0.259 0.000 1.052 193 T CA -0.748 61.299 62.100 -0.089 0.000 0.996 193 T CB 1.329 70.137 68.868 -0.100 0.000 1.070 193 T HN 0.789 nan 8.240 nan 0.000 0.465 194 C N 3.103 122.141 119.300 -0.438 0.000 2.379 194 C HA 0.739 5.199 4.460 0.000 0.000 0.323 194 C C -0.642 174.111 174.990 -0.396 0.000 1.262 194 C CA -0.257 58.313 59.018 -0.747 0.000 1.581 194 C CB 0.090 27.258 27.740 -0.954 0.000 2.221 194 C HN 1.015 nan 8.230 nan 0.000 0.497 195 E N 3.673 123.669 120.200 -0.340 0.000 2.210 195 E HA 0.625 4.975 4.350 0.000 0.000 0.266 195 E C -0.897 175.605 176.600 -0.164 0.000 0.883 195 E CA -0.443 55.841 56.400 -0.194 0.000 0.761 195 E CB 1.983 31.603 29.700 -0.134 0.000 1.156 195 E HN 0.802 nan 8.360 nan 0.000 0.412 196 A N 2.379 125.126 122.820 -0.122 0.000 2.303 196 A HA 0.561 4.881 4.320 0.000 0.000 0.320 196 A C -0.451 177.095 177.584 -0.063 0.000 1.192 196 A CA -0.581 51.395 52.037 -0.101 0.000 0.821 196 A CB 1.164 20.098 19.000 -0.110 0.000 1.188 196 A HN 0.476 nan 8.150 nan 0.000 0.492 197 T N 3.340 117.865 114.554 -0.049 0.000 2.772 197 T HA 0.494 4.844 4.350 0.000 0.000 0.288 197 T C -0.712 173.988 174.700 0.000 0.000 0.994 197 T CA -0.085 62.001 62.100 -0.023 0.000 0.951 197 T CB 0.154 69.004 68.868 -0.029 0.000 0.933 197 T HN 0.702 nan 8.240 nan 0.000 0.447 198 H N 2.083 121.092 119.070 -0.100 0.000 2.851 198 H HA 0.322 4.878 4.556 0.000 0.000 0.372 198 H C 0.868 176.164 175.328 -0.053 0.000 1.158 198 H CA -0.695 55.286 56.048 -0.110 0.000 1.159 198 H CB 1.939 31.608 29.762 -0.156 0.000 1.757 198 H HN 0.587 nan 8.280 nan 0.000 0.546 199 K N 1.302 121.378 120.400 -0.539 0.000 2.189 199 K HA -0.180 4.140 4.320 0.000 0.000 0.207 199 K C 1.245 177.807 176.600 -0.063 0.000 1.046 199 K CA 2.405 58.515 56.287 -0.294 0.000 0.928 199 K CB -0.117 32.158 32.500 -0.375 0.000 0.720 199 K HN 0.671 nan 8.250 nan 0.000 0.458 200 T N -2.139 112.495 114.554 0.133 0.000 3.098 200 T HA -0.025 4.325 4.350 0.000 0.000 0.266 200 T C 0.759 175.525 174.700 0.111 0.000 1.145 200 T CA 0.557 62.773 62.100 0.194 0.000 1.092 200 T CB 0.011 69.068 68.868 0.315 0.000 0.908 200 T HN 0.124 nan 8.240 nan 0.000 0.526 201 S N 0.098 115.845 115.700 0.078 0.000 2.543 201 S HA 0.436 4.906 4.470 0.000 0.000 0.271 201 S C 0.967 175.577 174.600 0.017 0.000 1.148 201 S CA -0.099 58.127 58.200 0.043 0.000 0.914 201 S CB 1.616 64.843 63.200 0.045 0.000 1.096 201 S HN 0.365 nan 8.310 nan 0.000 0.471 202 T N 0.982 115.541 114.554 0.008 0.000 2.995 202 T HA 0.155 4.505 4.350 0.000 0.000 0.269 202 T C 0.681 175.378 174.700 -0.005 0.000 1.091 202 T CA 0.613 62.711 62.100 -0.002 0.000 1.128 202 T CB -0.179 68.688 68.868 -0.002 0.000 0.891 202 T HN 0.381 nan 8.240 nan 0.000 0.492 203 S N 3.121 118.821 115.700 -0.001 0.000 2.509 203 S HA 0.553 5.023 4.470 0.000 0.000 0.297 203 S C -2.524 172.071 174.600 -0.008 0.000 1.118 203 S CA -1.326 56.870 58.200 -0.007 0.000 1.074 203 S CB 1.689 64.885 63.200 -0.006 0.000 1.038 203 S HN 0.344 nan 8.310 nan 0.000 0.498 204 P HA 0.262 nan 4.420 nan 0.000 0.272 204 P C -1.079 176.202 177.300 -0.031 0.000 1.223 204 P CA -0.381 62.703 63.100 -0.028 0.000 0.784 204 P CB 0.408 32.084 31.700 -0.039 0.000 0.923 205 I N 2.325 122.871 120.570 -0.040 0.000 2.312 205 I HA 0.176 4.346 4.170 0.000 0.000 0.290 205 I C 0.481 176.558 176.117 -0.066 0.000 1.008 205 I CA -0.482 60.792 61.300 -0.042 0.000 1.226 205 I CB 1.230 39.208 38.000 -0.037 0.000 1.371 205 I HN 0.149 nan 8.210 nan 0.000 0.468 206 V N 4.090 123.966 119.914 -0.063 0.000 2.628 206 V HA 0.774 4.894 4.120 0.000 0.000 0.306 206 V C -0.615 175.434 176.094 -0.075 0.000 1.045 206 V CA -0.633 61.617 62.300 -0.084 0.000 0.905 206 V CB 2.005 33.783 31.823 -0.075 0.000 0.997 206 V HN 0.525 nan 8.190 nan 0.000 0.436 207 K N 2.795 123.137 120.400 -0.097 0.000 2.427 207 K HA 0.780 5.100 4.320 0.000 0.000 0.252 207 K C -0.963 175.604 176.600 -0.054 0.000 0.931 207 K CA -0.360 55.884 56.287 -0.071 0.000 0.793 207 K CB 2.261 34.707 32.500 -0.089 0.000 1.211 207 K HN 0.960 nan 8.250 nan 0.000 0.426 208 S N 1.142 116.842 115.700 0.001 0.000 2.720 208 S HA 0.831 5.301 4.470 0.000 0.000 0.287 208 S C -1.304 173.387 174.600 0.151 0.000 1.168 208 S CA -0.879 57.329 58.200 0.013 0.000 0.832 208 S CB 1.376 64.551 63.200 -0.042 0.000 1.166 208 S HN 0.543 nan 8.310 nan 0.000 0.493 209 F N -0.733 119.263 119.950 0.077 0.000 2.708 209 F HA 0.675 5.202 4.527 0.000 0.000 0.309 209 F C -1.884 174.002 175.800 0.143 0.000 1.120 209 F CA -0.960 57.090 58.000 0.082 0.000 0.978 209 F CB 0.411 39.452 39.000 0.067 0.000 1.283 209 F HN 0.389 nan 8.300 nan 0.000 0.439 210 N N 1.855 120.723 118.700 0.280 0.000 2.443 210 N HA 0.419 5.159 4.740 0.000 0.000 0.295 210 N C 0.666 176.394 175.510 0.363 0.000 1.076 210 N CA -0.904 52.261 53.050 0.191 0.000 0.919 210 N CB 1.997 40.549 38.487 0.107 0.000 1.176 210 N HN 0.807 nan 8.380 nan 0.000 0.487 211 R N 1.063 121.740 120.500 0.295 0.000 2.200 211 R HA -0.122 4.218 4.340 0.000 0.000 0.234 211 R C -0.093 176.309 176.300 0.170 0.000 1.127 211 R CA 1.052 57.315 56.100 0.273 0.000 0.989 211 R CB -0.219 30.107 30.300 0.044 0.000 0.869 211 R HN 0.757 nan 8.270 nan 0.000 0.459 212 N N 0.000 118.775 118.700 0.126 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.101 53.050 0.085 0.000 0.885 212 N CB 0.000 38.519 38.487 0.053 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667