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 2itc_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 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 2 I N 1.120 121.673 120.570 -0.028 0.000 2.452 2 I HA 0.134 4.304 4.170 0.000 0.000 0.287 2 I C 0.031 176.128 176.117 -0.033 0.000 1.079 2 I CA -0.504 60.780 61.300 -0.026 0.000 1.387 2 I CB 0.551 38.529 38.000 -0.037 0.000 1.404 2 I HN 0.151 nan 8.210 nan 0.000 0.522 3 L N 8.450 129.665 121.223 -0.014 0.000 2.275 3 L HA 0.426 4.766 4.340 0.000 0.000 0.288 3 L C -0.905 175.963 176.870 -0.004 0.000 1.046 3 L CA -0.264 54.573 54.840 -0.005 0.000 0.805 3 L CB 0.973 43.037 42.059 0.010 0.000 1.193 3 L HN 0.340 nan 8.230 nan 0.000 0.426 4 L N 4.984 126.203 121.223 -0.007 0.000 2.280 4 L HA 0.521 4.861 4.340 0.000 0.000 0.287 4 L C -0.002 176.888 176.870 0.033 0.000 1.023 4 L CA 0.066 54.900 54.840 -0.010 0.000 0.819 4 L CB 1.318 43.341 42.059 -0.060 0.000 1.212 4 L HN 0.629 nan 8.230 nan 0.000 0.420 5 T N 3.665 118.250 114.554 0.052 0.000 2.758 5 T HA 0.449 4.799 4.350 0.000 0.000 0.285 5 T C -0.079 174.681 174.700 0.100 0.000 0.981 5 T CA -0.478 61.665 62.100 0.071 0.000 0.965 5 T CB 0.844 69.752 68.868 0.066 0.000 0.927 5 T HN 0.392 nan 8.240 nan 0.000 0.448 6 Q N 2.215 122.081 119.800 0.110 0.000 2.394 6 Q HA 0.556 4.896 4.340 0.000 0.000 0.259 6 Q C -0.634 175.445 176.000 0.132 0.000 1.021 6 Q CA -0.493 55.401 55.803 0.152 0.000 0.805 6 Q CB 1.512 30.351 28.738 0.167 0.000 1.226 6 Q HN 0.624 nan 8.270 nan 0.000 0.476 7 S N 3.011 118.789 115.700 0.129 0.000 2.541 7 S HA 0.689 5.159 4.470 0.000 0.000 0.280 7 S C -2.527 172.126 174.600 0.088 0.000 1.112 7 S CA -1.322 56.936 58.200 0.096 0.000 0.925 7 S CB 1.257 64.500 63.200 0.071 0.000 1.067 7 S HN 0.389 nan 8.310 nan 0.000 0.479 8 P HA 0.316 nan 4.420 nan 0.000 0.274 8 P C 0.461 177.811 177.300 0.082 0.000 1.246 8 P CA -0.417 62.718 63.100 0.058 0.000 0.795 8 P CB 0.815 32.534 31.700 0.032 0.000 1.006 9 A N 1.793 124.655 122.820 0.069 0.000 2.066 9 A HA 0.096 4.416 4.320 0.000 0.000 0.218 9 A C 1.189 178.824 177.584 0.085 0.000 1.157 9 A CA 0.872 52.953 52.037 0.073 0.000 0.670 9 A CB -0.533 18.499 19.000 0.054 0.000 0.804 9 A HN 0.556 nan 8.150 nan 0.000 0.453 10 I N -0.627 119.989 120.570 0.077 0.000 2.619 10 I HA 0.396 4.566 4.170 0.000 0.000 0.292 10 I C -1.622 174.531 176.117 0.060 0.000 1.100 10 I CA -0.797 60.553 61.300 0.084 0.000 1.043 10 I CB 2.281 40.322 38.000 0.067 0.000 1.239 10 I HN -0.013 nan 8.210 nan 0.000 0.420 11 L N 4.670 125.930 121.223 0.063 0.000 2.372 11 L HA 0.501 4.841 4.340 0.000 0.000 0.274 11 L C -0.597 176.274 176.870 0.002 0.000 0.988 11 L CA -0.053 54.778 54.840 -0.016 0.000 0.833 11 L CB 1.818 43.792 42.059 -0.140 0.000 1.236 11 L HN 0.488 nan 8.230 nan 0.000 0.410 12 S N 3.623 119.321 115.700 -0.003 0.000 2.429 12 S HA 0.775 5.245 4.470 0.000 0.000 0.302 12 S C -0.650 173.942 174.600 -0.013 0.000 1.115 12 S CA -0.495 57.718 58.200 0.021 0.000 1.095 12 S CB 1.662 64.887 63.200 0.043 0.000 0.987 12 S HN 0.485 nan 8.310 nan 0.000 0.474 13 V N 2.851 122.759 119.914 -0.010 0.000 3.007 13 V HA 0.632 4.752 4.120 0.000 0.000 0.311 13 V C -0.433 175.646 176.094 -0.025 0.000 1.120 13 V CA -0.528 61.749 62.300 -0.038 0.000 0.980 13 V CB 2.534 34.312 31.823 -0.076 0.000 1.033 13 V HN 0.832 nan 8.190 nan 0.000 0.429 14 S N 5.375 121.053 115.700 -0.036 0.000 2.586 14 S HA 0.530 5.000 4.470 0.000 0.000 0.274 14 S C -2.643 171.927 174.600 -0.050 0.000 1.281 14 S CA -0.819 57.358 58.200 -0.040 0.000 1.035 14 S CB 1.351 64.530 63.200 -0.035 0.000 0.962 14 S HN 0.737 nan 8.310 nan 0.000 0.512 15 P HA 0.097 nan 4.420 nan 0.000 0.264 15 P C 0.943 178.211 177.300 -0.054 0.000 1.179 15 P CA 1.076 64.143 63.100 -0.055 0.000 0.763 15 P CB 0.138 31.802 31.700 -0.060 0.000 0.806 16 G N 0.954 109.720 108.800 -0.057 0.000 2.189 16 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 16 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 16 G C 0.233 175.094 174.900 -0.066 0.000 0.975 16 G CA 0.231 45.296 45.100 -0.059 0.000 0.644 16 G HN 0.643 nan 8.290 nan 0.000 0.537 17 E N 0.077 120.235 120.200 -0.070 0.000 2.319 17 E HA 0.499 4.850 4.350 0.000 0.000 0.268 17 E C 0.658 177.199 176.600 -0.098 0.000 1.050 17 E CA -0.993 55.361 56.400 -0.076 0.000 0.878 17 E CB 0.526 30.183 29.700 -0.070 0.000 1.066 17 E HN 0.339 nan 8.360 nan 0.000 0.406 18 R N 2.534 122.972 120.500 -0.102 0.000 2.390 18 R HA 0.308 4.648 4.340 0.000 0.000 0.291 18 R C -1.185 175.022 176.300 -0.155 0.000 1.070 18 R CA -0.325 55.701 56.100 -0.124 0.000 1.014 18 R CB 1.106 31.343 30.300 -0.105 0.000 1.007 18 R HN 0.318 nan 8.270 nan 0.000 0.466 19 V N 2.836 122.629 119.914 -0.201 0.000 2.823 19 V HA 0.523 4.643 4.120 0.000 0.000 0.312 19 V C -1.298 174.576 176.094 -0.367 0.000 1.072 19 V CA -0.392 61.726 62.300 -0.303 0.000 0.937 19 V CB 2.646 34.249 31.823 -0.366 0.000 1.013 19 V HN 0.900 nan 8.190 nan 0.000 0.430 20 S N 5.780 121.211 115.700 -0.448 0.000 2.647 20 S HA 0.684 5.154 4.470 0.000 0.000 0.300 20 S C -1.067 173.247 174.600 -0.477 0.000 1.129 20 S CA -0.263 57.721 58.200 -0.361 0.000 1.029 20 S CB 1.108 64.201 63.200 -0.178 0.000 1.007 20 S HN 0.527 nan 8.310 nan 0.000 0.484 21 F N 1.783 121.617 119.950 -0.194 0.000 2.399 21 F HA 0.616 5.143 4.527 0.000 0.000 0.334 21 F C 0.983 176.811 175.800 0.047 0.000 1.097 21 F CA -0.548 57.384 58.000 -0.112 0.000 1.076 21 F CB 1.377 40.230 39.000 -0.244 0.000 1.162 21 F HN 0.457 nan 8.300 nan 0.000 0.495 22 S N 2.033 117.930 115.700 0.328 0.000 2.482 22 S HA 0.641 5.111 4.470 0.000 0.000 0.303 22 S C -1.273 173.584 174.600 0.429 0.000 1.091 22 S CA -0.524 57.879 58.200 0.339 0.000 1.057 22 S CB 1.236 64.546 63.200 0.184 0.000 1.031 22 S HN 0.865 nan 8.310 nan 0.000 0.485 23 c N 6.159 125.024 118.600 0.441 0.000 2.442 23 c HA 0.673 5.243 4.570 0.000 0.000 0.335 23 c C -0.495 173.760 174.090 0.275 0.000 1.134 23 c CA -0.607 55.890 56.329 0.281 0.000 1.344 23 c CB 0.115 42.661 42.510 0.060 0.000 1.956 23 c HN 1.081 nan 8.230 nan 0.000 0.438 24 R N 4.486 125.098 120.500 0.186 0.000 2.393 24 R HA 0.750 5.090 4.340 0.000 0.000 0.310 24 R C -0.312 176.066 176.300 0.129 0.000 0.968 24 R CA -0.121 56.084 56.100 0.174 0.000 0.867 24 R CB 1.411 31.780 30.300 0.116 0.000 1.124 24 R HN 0.875 nan 8.270 nan 0.000 0.450 25 A N 2.317 125.234 122.820 0.162 0.000 2.306 25 A HA 0.235 4.555 4.320 0.000 0.000 0.314 25 A C 0.972 178.599 177.584 0.071 0.000 1.164 25 A CA -0.358 51.734 52.037 0.092 0.000 0.822 25 A CB 1.181 20.246 19.000 0.109 0.000 1.130 25 A HN 0.983 nan 8.150 nan 0.000 0.496 26 S N 1.082 116.806 115.700 0.041 0.000 2.500 26 S HA -0.054 4.416 4.470 0.000 0.000 0.239 26 S C 0.547 175.170 174.600 0.038 0.000 0.989 26 S CA 1.228 59.449 58.200 0.036 0.000 0.951 26 S CB -0.589 62.626 63.200 0.024 0.000 0.759 26 S HN 0.937 nan 8.310 nan 0.000 0.523 27 Q N -0.640 119.187 119.800 0.046 0.000 2.522 27 Q HA 0.544 4.884 4.340 0.000 0.000 0.285 27 Q C -1.114 174.926 176.000 0.066 0.000 0.982 27 Q CA -0.864 54.967 55.803 0.047 0.000 0.805 27 Q CB 1.027 29.787 28.738 0.037 0.000 1.457 27 Q HN -0.025 nan 8.270 nan 0.000 0.394 28 S N 1.049 116.787 115.700 0.063 0.000 2.546 28 S HA 0.158 4.628 4.470 0.000 0.000 0.290 28 S C 0.551 175.205 174.600 0.089 0.000 1.262 28 S CA -0.177 58.072 58.200 0.081 0.000 1.083 28 S CB -0.371 62.863 63.200 0.056 0.000 0.859 28 S HN 0.573 nan 8.310 nan 0.000 0.495 29 I N 2.782 123.434 120.570 0.136 0.000 3.833 29 I HA 0.509 4.679 4.170 0.000 0.000 0.328 29 I C 1.018 177.212 176.117 0.128 0.000 1.554 29 I CA -0.327 61.029 61.300 0.094 0.000 1.116 29 I CB -0.421 37.585 38.000 0.009 0.000 1.182 29 I HN 0.819 nan 8.210 nan 0.000 0.459 30 G N 3.023 111.925 108.800 0.169 0.000 2.596 30 G HA2 -0.392 3.568 3.960 0.000 0.000 0.304 30 G HA3 -0.392 3.568 3.960 0.000 0.000 0.304 30 G C 0.614 175.683 174.900 0.281 0.000 1.189 30 G CA 1.048 46.248 45.100 0.166 0.000 0.986 30 G HN 0.786 nan 8.290 nan 0.000 0.548 31 T N -2.750 111.935 114.554 0.218 0.000 3.339 31 T HA 0.451 4.801 4.350 0.000 0.000 0.292 31 T C -0.080 174.661 174.700 0.069 0.000 1.012 31 T CA 0.793 63.057 62.100 0.273 0.000 0.937 31 T CB 0.592 69.612 68.868 0.253 0.000 1.164 31 T HN 0.359 nan 8.240 nan 0.000 0.509 32 D N 1.877 122.229 120.400 -0.080 0.000 3.085 32 D HA 0.299 4.939 4.640 0.000 0.000 0.243 32 D C -0.338 175.464 176.300 -0.829 0.000 1.232 32 D CA -0.193 53.618 54.000 -0.314 0.000 0.913 32 D CB 0.217 40.929 40.800 -0.146 0.000 1.108 32 D HN 0.386 nan 8.370 nan 0.000 0.468 33 I N 1.010 121.007 120.570 -0.954 0.000 2.493 33 I HA 0.215 4.385 4.170 0.000 0.000 0.298 33 I C -0.779 174.672 176.117 -1.110 0.000 0.998 33 I CA -0.744 59.870 61.300 -1.142 0.000 1.137 33 I CB 1.235 38.389 38.000 -1.410 0.000 1.310 33 I HN 0.035 nan 8.210 nan 0.000 0.445 34 H N 4.729 123.451 119.070 -0.580 0.000 2.717 34 H HA 0.332 4.888 4.556 0.000 0.000 0.366 34 H C -1.635 173.399 175.328 -0.491 0.000 1.132 34 H CA -0.590 55.172 56.048 -0.478 0.000 1.180 34 H CB 0.992 30.466 29.762 -0.480 0.000 1.678 34 H HN 0.555 nan 8.280 nan 0.000 0.537 35 W N 1.816 122.985 121.300 -0.218 0.000 2.551 35 W HA 0.475 5.135 4.660 0.000 0.000 0.330 35 W C -0.771 175.520 176.519 -0.380 0.000 1.063 35 W CA -0.504 56.756 57.345 -0.142 0.000 1.222 35 W CB 1.038 30.473 29.460 -0.042 0.000 1.349 35 W HN 0.403 nan 8.180 nan 0.000 0.536 36 Y N 0.879 121.374 120.300 0.325 0.000 2.499 36 Y HA 0.355 4.905 4.550 0.000 0.000 0.347 36 Y C -0.105 175.845 175.900 0.083 0.000 0.987 36 Y CA -1.455 56.737 58.100 0.155 0.000 1.044 36 Y CB 2.010 40.540 38.460 0.118 0.000 1.245 36 Y HN 0.308 nan 8.280 nan 0.000 0.461 37 Q N 2.536 122.377 119.800 0.068 0.000 2.312 37 Q HA 0.428 4.768 4.340 0.000 0.000 0.263 37 Q C -1.519 174.397 176.000 -0.141 0.000 0.995 37 Q CA -0.848 54.807 55.803 -0.246 0.000 0.853 37 Q CB 1.894 30.439 28.738 -0.322 0.000 1.300 37 Q HN 0.823 nan 8.270 nan 0.000 0.448 38 Q N 4.041 123.724 119.800 -0.196 0.000 2.337 38 Q HA 0.342 4.682 4.340 0.000 0.000 0.260 38 Q C -1.234 174.700 176.000 -0.109 0.000 0.982 38 Q CA -0.437 55.315 55.803 -0.086 0.000 0.734 38 Q CB 1.322 30.073 28.738 0.022 0.000 1.272 38 Q HN 0.646 nan 8.270 nan 0.000 0.461 39 R N 0.879 121.324 120.500 -0.091 0.000 2.546 39 R HA 0.357 4.697 4.340 0.000 0.000 0.266 39 R C -0.179 176.098 176.300 -0.037 0.000 1.086 39 R CA -0.508 55.554 56.100 -0.064 0.000 1.160 39 R CB 0.647 30.918 30.300 -0.048 0.000 1.138 39 R HN 0.504 nan 8.270 nan 0.000 0.567 40 T N 3.113 117.653 114.554 -0.024 0.000 2.866 40 T HA -0.056 4.294 4.350 0.000 0.000 0.293 40 T C 0.618 175.307 174.700 -0.018 0.000 1.005 40 T CA 0.360 62.452 62.100 -0.013 0.000 1.162 40 T CB -0.162 68.700 68.868 -0.009 0.000 0.968 40 T HN 0.625 nan 8.240 nan 0.000 0.530 41 N N 0.248 118.939 118.700 -0.016 0.000 2.778 41 N HA -0.142 4.598 4.740 0.000 0.000 0.249 41 N C 0.438 175.930 175.510 -0.029 0.000 1.069 41 N CA 1.369 54.407 53.050 -0.021 0.000 0.831 41 N CB -1.179 37.297 38.487 -0.018 0.000 1.142 41 N HN 0.834 nan 8.380 nan 0.000 0.573 42 G N -0.617 108.162 108.800 -0.035 0.000 2.552 42 G HA2 0.655 4.615 3.960 0.000 0.000 0.324 42 G HA3 0.655 4.615 3.960 0.000 0.000 0.324 42 G C -0.008 174.860 174.900 -0.053 0.000 1.217 42 G CA 0.242 45.318 45.100 -0.040 0.000 0.989 42 G HN 0.222 nan 8.290 nan 0.000 0.490 43 S N -0.307 115.360 115.700 -0.055 0.000 2.687 43 S HA 0.664 5.134 4.470 0.000 0.000 0.283 43 S C -2.791 171.766 174.600 -0.071 0.000 1.170 43 S CA -1.194 56.962 58.200 -0.073 0.000 1.008 43 S CB 1.616 64.778 63.200 -0.063 0.000 1.026 43 S HN 0.318 nan 8.310 nan 0.000 0.541 44 P HA 0.331 nan 4.420 nan 0.000 0.271 44 P C -0.768 176.556 177.300 0.040 0.000 1.216 44 P CA -0.247 62.815 63.100 -0.063 0.000 0.776 44 P CB 0.370 31.939 31.700 -0.218 0.000 0.881 45 R N 3.094 123.653 120.500 0.099 0.000 2.502 45 R HA 0.361 4.701 4.340 0.000 0.000 0.300 45 R C -0.951 175.408 176.300 0.098 0.000 0.984 45 R CA -1.098 55.053 56.100 0.085 0.000 0.882 45 R CB 0.695 30.988 30.300 -0.011 0.000 1.180 45 R HN 0.324 nan 8.270 nan 0.000 0.444 46 L N 5.595 126.865 121.223 0.080 0.000 2.601 46 L HA -0.008 4.332 4.340 0.000 0.000 0.277 46 L C -0.086 176.674 176.870 -0.182 0.000 1.219 46 L CA 0.967 55.691 54.840 -0.194 0.000 0.915 46 L CB 0.453 42.409 42.059 -0.172 0.000 1.160 46 L HN 0.854 nan 8.230 nan 0.000 0.494 47 L N 5.268 126.362 121.223 -0.214 0.000 2.433 47 L HA 0.303 4.643 4.340 0.000 0.000 0.200 47 L C 0.019 176.825 176.870 -0.106 0.000 1.059 47 L CA -0.003 54.711 54.840 -0.210 0.000 0.835 47 L CB 0.168 42.056 42.059 -0.284 0.000 1.076 47 L HN 0.443 nan 8.230 nan 0.000 0.481 48 I N 0.883 121.437 120.570 -0.027 0.000 2.619 48 I HA 0.263 4.434 4.170 0.000 0.000 0.292 48 I C -0.691 175.465 176.117 0.065 0.000 1.100 48 I CA -0.471 60.877 61.300 0.079 0.000 1.043 48 I CB 2.007 40.133 38.000 0.211 0.000 1.239 48 I HN 0.159 nan 8.210 nan 0.000 0.420 49 K N 3.985 124.442 120.400 0.094 0.000 2.267 49 K HA 0.546 4.866 4.320 0.000 0.000 0.246 49 K C -1.075 175.713 176.600 0.314 0.000 0.954 49 K CA -0.662 55.691 56.287 0.110 0.000 0.824 49 K CB 1.313 33.793 32.500 -0.033 0.000 1.167 49 K HN 0.391 nan 8.250 nan 0.000 0.431 50 Y N 1.093 121.632 120.300 0.400 0.000 2.981 50 Y HA -0.343 4.208 4.550 0.000 0.000 0.204 50 Y C 1.174 177.138 175.900 0.107 0.000 1.265 50 Y CA 0.879 59.065 58.100 0.142 0.000 0.941 50 Y CB -2.360 36.182 38.460 0.136 0.000 1.254 50 Y HN 1.054 nan 8.280 nan 0.000 0.469 51 A N -1.057 121.859 122.820 0.161 0.000 2.621 51 A HA -0.433 3.887 4.320 0.000 0.000 0.235 51 A C 1.767 179.542 177.584 0.318 0.000 0.477 51 A CA 2.961 55.171 52.037 0.289 0.000 1.115 51 A CB -2.044 17.188 19.000 0.386 0.000 1.400 51 A HN 1.729 nan 8.150 nan 0.000 0.691 52 S N -1.089 114.761 115.700 0.250 0.000 2.817 52 S HA 0.397 4.867 4.470 0.000 0.000 0.262 52 S C -0.114 174.580 174.600 0.156 0.000 1.051 52 S CA 0.546 58.860 58.200 0.190 0.000 1.185 52 S CB 0.193 63.486 63.200 0.154 0.000 1.152 52 S HN 0.637 nan 8.310 nan 0.000 0.653 53 E N 2.554 122.863 120.200 0.181 0.000 2.259 53 E HA 0.400 4.750 4.350 0.000 0.000 0.281 53 E C -0.482 176.187 176.600 0.114 0.000 1.037 53 E CA -0.268 56.219 56.400 0.144 0.000 0.854 53 E CB 1.087 30.894 29.700 0.178 0.000 1.051 53 E HN 0.342 nan 8.360 nan 0.000 0.409 54 S N 2.857 118.608 115.700 0.084 0.000 2.579 54 S HA 0.203 4.673 4.470 0.000 0.000 0.275 54 S C 0.216 174.845 174.600 0.048 0.000 1.345 54 S CA -0.375 57.865 58.200 0.066 0.000 1.031 54 S CB 0.538 63.774 63.200 0.059 0.000 0.892 54 S HN 0.333 nan 8.310 nan 0.000 0.529 55 I N 2.120 122.707 120.570 0.028 0.000 2.433 55 I HA 0.241 4.411 4.170 0.000 0.000 0.292 55 I C 0.577 176.701 176.117 0.013 0.000 1.001 55 I CA -0.632 60.674 61.300 0.009 0.000 1.119 55 I CB 1.570 39.556 38.000 -0.024 0.000 1.289 55 I HN 0.738 nan 8.210 nan 0.000 0.438 56 S N 3.308 119.016 115.700 0.013 0.000 2.549 56 S HA 0.451 4.921 4.470 0.000 0.000 0.286 56 S C 1.054 175.661 174.600 0.011 0.000 1.314 56 S CA 0.382 58.592 58.200 0.016 0.000 1.062 56 S CB 1.073 64.281 63.200 0.014 0.000 0.865 56 S HN 1.297 nan 8.310 nan 0.000 0.498 57 G N 1.918 110.729 108.800 0.018 0.000 2.213 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 57 G C -0.044 174.870 174.900 0.023 0.000 0.992 57 G CA -0.066 45.044 45.100 0.016 0.000 0.632 57 G HN 0.686 nan 8.290 nan 0.000 0.511 58 I N 2.265 122.851 120.570 0.026 0.000 2.353 58 I HA 0.369 4.539 4.170 0.000 0.000 0.293 58 I C -1.738 174.455 176.117 0.126 0.000 0.992 58 I CA -2.865 58.462 61.300 0.045 0.000 1.268 58 I CB 0.564 38.555 38.000 -0.016 0.000 1.387 58 I HN -0.134 nan 8.210 nan 0.000 0.478 59 P HA -0.008 nan 4.420 nan 0.000 0.264 59 P C 0.931 178.345 177.300 0.189 0.000 1.179 59 P CA 0.169 63.388 63.100 0.198 0.000 0.763 59 P CB 0.460 32.307 31.700 0.244 0.000 0.806 60 S N 2.755 118.513 115.700 0.096 0.000 2.537 60 S HA -0.180 4.290 4.470 0.000 0.000 0.240 60 S C 1.721 176.342 174.600 0.035 0.000 0.981 60 S CA 0.510 58.751 58.200 0.067 0.000 0.948 60 S CB -0.519 62.701 63.200 0.034 0.000 0.759 60 S HN 0.455 nan 8.310 nan 0.000 0.531 61 R N -0.022 120.475 120.500 -0.005 0.000 2.148 61 R HA 0.079 4.419 4.340 0.000 0.000 0.227 61 R C -0.558 175.594 176.300 -0.247 0.000 1.103 61 R CA 0.602 56.606 56.100 -0.160 0.000 0.983 61 R CB -0.111 30.026 30.300 -0.271 0.000 0.874 61 R HN 0.442 nan 8.270 nan 0.000 0.451 62 F N 0.679 120.622 119.950 -0.012 0.000 2.404 62 F HA 0.217 4.744 4.527 0.000 0.000 0.345 62 F C 0.293 176.074 175.800 -0.032 0.000 1.110 62 F CA -0.129 57.853 58.000 -0.030 0.000 1.130 62 F CB 1.732 40.721 39.000 -0.018 0.000 1.129 62 F HN -0.040 nan 8.300 nan 0.000 0.500 63 S N 1.388 117.163 115.700 0.125 0.000 2.550 63 S HA 0.899 5.369 4.470 0.000 0.000 0.270 63 S C -0.783 173.833 174.600 0.028 0.000 1.145 63 S CA -0.808 57.434 58.200 0.070 0.000 0.852 63 S CB 1.659 64.880 63.200 0.035 0.000 1.119 63 S HN 0.940 nan 8.310 nan 0.000 0.465 64 G N 0.364 109.204 108.800 0.066 0.000 2.519 64 G HA2 0.788 4.748 3.960 0.000 0.000 0.307 64 G HA3 0.788 4.748 3.960 0.000 0.000 0.307 64 G C -0.707 174.281 174.900 0.147 0.000 1.266 64 G CA -0.416 44.743 45.100 0.098 0.000 0.970 64 G HN 1.679 nan 8.290 nan 0.000 0.481 65 S N -1.034 114.778 115.700 0.187 0.000 2.656 65 S HA 0.943 5.413 4.470 0.000 0.000 0.273 65 S C -0.131 174.579 174.600 0.183 0.000 1.168 65 S CA 0.055 58.346 58.200 0.152 0.000 0.817 65 S CB 1.626 64.871 63.200 0.075 0.000 1.146 65 S HN 2.688 nan 8.310 nan 0.000 0.475 66 G N -0.030 108.803 108.800 0.055 0.000 2.539 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 -0.577 174.150 174.900 -0.288 0.000 1.258 66 G CA -0.021 44.973 45.100 -0.175 0.000 0.846 66 G HN 2.409 nan 8.290 nan 0.000 0.647 67 S N -0.251 115.080 115.700 -0.616 0.000 2.565 67 S HA 1.001 5.471 4.470 0.000 0.000 0.274 67 S C 0.854 175.196 174.600 -0.431 0.000 1.144 67 S CA 0.740 58.724 58.200 -0.360 0.000 0.849 67 S CB 1.434 64.605 63.200 -0.048 0.000 1.103 67 S HN 3.167 nan 8.310 nan 0.000 0.455 68 G N 1.747 110.487 108.800 -0.100 0.000 3.226 68 G HA2 -0.249 3.711 3.960 0.000 0.000 0.270 68 G HA3 -0.249 3.711 3.960 0.000 0.000 0.270 68 G C 0.789 175.728 174.900 0.065 0.000 1.592 68 G CA 1.064 46.149 45.100 -0.024 0.000 1.055 68 G HN 2.221 nan 8.290 nan 0.000 0.582 69 T N -2.379 112.136 114.554 -0.065 0.000 2.975 69 T HA 0.406 4.756 4.350 0.000 0.000 0.261 69 T C 0.007 174.735 174.700 0.047 0.000 0.984 69 T CA 1.019 63.177 62.100 0.096 0.000 0.911 69 T CB 0.825 69.730 68.868 0.061 0.000 1.127 69 T HN 0.453 nan 8.240 nan 0.000 0.514 70 D N 1.095 121.326 120.400 -0.282 0.000 2.408 70 D HA 0.551 5.191 4.640 0.000 0.000 0.243 70 D C -1.412 174.589 176.300 -0.499 0.000 1.075 70 D CA -0.259 53.625 54.000 -0.192 0.000 0.832 70 D CB 1.526 42.264 40.800 -0.103 0.000 1.162 70 D HN 0.201 nan 8.370 nan 0.000 0.515 71 F N 0.206 120.232 119.950 0.126 0.000 2.577 71 F HA 0.461 4.988 4.527 0.000 0.000 0.318 71 F C 0.540 176.537 175.800 0.329 0.000 1.065 71 F CA -0.592 57.534 58.000 0.211 0.000 0.929 71 F CB 2.279 41.400 39.000 0.202 0.000 1.237 71 F HN -0.091 nan 8.300 nan 0.000 0.468 72 T N 2.876 117.720 114.554 0.484 0.000 2.921 72 T HA 0.516 4.866 4.350 0.000 0.000 0.297 72 T C -1.656 173.103 174.700 0.099 0.000 1.013 72 T CA -0.458 61.822 62.100 0.299 0.000 0.990 72 T CB 1.781 70.722 68.868 0.123 0.000 1.023 72 T HN 0.460 nan 8.240 nan 0.000 0.447 73 L N 2.840 123.898 121.223 -0.275 0.000 2.287 73 L HA 0.765 5.105 4.340 0.000 0.000 0.287 73 L C -0.505 176.253 176.870 -0.187 0.000 1.022 73 L CA 0.193 54.650 54.840 -0.637 0.000 0.814 73 L CB 1.262 42.312 42.059 -1.680 0.000 1.217 73 L HN 0.594 nan 8.230 nan 0.000 0.420 74 S N 5.497 121.128 115.700 -0.115 0.000 2.532 74 S HA 0.711 5.181 4.470 0.000 0.000 0.301 74 S C -0.596 173.943 174.600 -0.100 0.000 1.083 74 S CA -0.472 57.678 58.200 -0.084 0.000 1.025 74 S CB 1.422 64.573 63.200 -0.081 0.000 1.056 74 S HN 0.520 nan 8.310 nan 0.000 0.494 75 I N 2.882 123.352 120.570 -0.167 0.000 2.410 75 I HA 0.319 4.489 4.170 0.000 0.000 0.286 75 I C -0.871 175.099 176.117 -0.245 0.000 1.009 75 I CA -0.717 60.391 61.300 -0.319 0.000 1.111 75 I CB 1.661 39.445 38.000 -0.360 0.000 1.262 75 I HN 0.483 nan 8.210 nan 0.000 0.443 76 N N 4.147 122.710 118.700 -0.230 0.000 2.408 76 N HA 0.208 4.948 4.740 0.000 0.000 0.257 76 N C -0.174 175.244 175.510 -0.153 0.000 1.064 76 N CA 0.250 53.206 53.050 -0.157 0.000 0.952 76 N CB 0.943 39.360 38.487 -0.116 0.000 1.093 76 N HN 0.603 nan 8.380 nan 0.000 0.490 77 S N 1.038 116.664 115.700 -0.125 0.000 3.551 77 S HA -0.144 4.326 4.470 0.000 0.000 0.547 77 S C -0.167 174.360 174.600 -0.121 0.000 0.699 77 S CA -0.446 57.691 58.200 -0.104 0.000 1.399 77 S CB -0.969 62.180 63.200 -0.085 0.000 0.922 77 S HN 0.313 nan 8.310 nan 0.000 0.818 78 V N 5.363 125.210 119.914 -0.113 0.000 2.811 78 V HA 0.485 4.605 4.120 0.000 0.000 0.302 78 V C 0.683 176.738 176.094 -0.065 0.000 1.063 78 V CA 0.881 63.121 62.300 -0.100 0.000 1.088 78 V CB 1.196 32.975 31.823 -0.075 0.000 0.982 78 V HN 0.861 nan 8.190 nan 0.000 0.485 79 E N 1.643 121.818 120.200 -0.043 0.000 2.383 79 E HA 0.441 4.791 4.350 0.000 0.000 0.275 79 E C 0.365 176.967 176.600 0.004 0.000 0.918 79 E CA -0.561 55.824 56.400 -0.024 0.000 0.764 79 E CB 1.655 31.340 29.700 -0.025 0.000 1.252 79 E HN 0.272 nan 8.360 nan 0.000 0.449 80 S N 1.058 116.754 115.700 -0.006 0.000 2.408 80 S HA -0.352 4.118 4.470 0.000 0.000 0.241 80 S C 1.508 176.122 174.600 0.024 0.000 1.080 80 S CA 2.355 60.553 58.200 -0.003 0.000 1.109 80 S CB -0.681 62.504 63.200 -0.025 0.000 0.966 80 S HN 0.787 nan 8.310 nan 0.000 0.449 81 E N 0.975 121.196 120.200 0.035 0.000 2.396 81 E HA -0.181 4.169 4.350 0.000 0.000 0.200 81 E C 0.587 177.257 176.600 0.117 0.000 1.023 81 E CA 1.262 57.697 56.400 0.059 0.000 0.857 81 E CB -0.244 29.492 29.700 0.062 0.000 0.775 81 E HN 0.408 nan 8.360 nan 0.000 0.525 82 D N 0.843 121.331 120.400 0.146 0.000 2.355 82 D HA 0.095 4.736 4.640 0.000 0.000 0.218 82 D C 0.457 176.929 176.300 0.286 0.000 1.004 82 D CA 0.216 54.377 54.000 0.268 0.000 0.880 82 D CB 0.112 41.035 40.800 0.205 0.000 0.911 82 D HN 0.301 nan 8.370 nan 0.000 0.528 83 I N 1.453 122.120 120.570 0.162 0.000 2.505 83 I HA 0.214 4.384 4.170 0.000 0.000 0.287 83 I C 0.644 176.821 176.117 0.100 0.000 1.104 83 I CA 0.074 61.460 61.300 0.143 0.000 1.387 83 I CB 0.302 38.336 38.000 0.057 0.000 1.404 83 I HN -0.082 nan 8.210 nan 0.000 0.528 84 A N 6.010 128.904 122.820 0.122 0.000 2.526 84 A HA 0.436 4.756 4.320 0.000 0.000 0.306 84 A C -1.438 176.103 177.584 -0.071 0.000 1.088 84 A CA -0.811 51.197 52.037 -0.049 0.000 0.600 84 A CB 0.859 19.726 19.000 -0.222 0.000 1.423 84 A HN 0.634 nan 8.150 nan 0.000 0.582 85 N N -0.691 117.873 118.700 -0.227 0.000 2.405 85 N HA 0.636 5.376 4.740 0.000 0.000 0.299 85 N C -1.997 173.231 175.510 -0.470 0.000 1.075 85 N CA -0.098 52.829 53.050 -0.205 0.000 0.884 85 N CB 1.234 39.647 38.487 -0.124 0.000 1.194 85 N HN 0.474 nan 8.380 nan 0.000 0.491 86 Y N 1.663 121.798 120.300 -0.276 0.000 2.350 86 Y HA 0.372 4.922 4.550 0.000 0.000 0.338 86 Y C -0.925 174.888 175.900 -0.145 0.000 0.961 86 Y CA -0.641 57.339 58.100 -0.199 0.000 1.100 86 Y CB 0.850 38.994 38.460 -0.527 0.000 1.179 86 Y HN 0.436 nan 8.280 nan 0.000 0.454 87 Y N 1.598 122.089 120.300 0.319 0.000 2.468 87 Y HA 0.628 5.178 4.550 0.000 0.000 0.342 87 Y C 0.088 176.143 175.900 0.258 0.000 1.021 87 Y CA -1.401 56.864 58.100 0.275 0.000 1.079 87 Y CB 1.480 40.032 38.460 0.153 0.000 1.226 87 Y HN 0.691 nan 8.280 nan 0.000 0.460 88 c N 1.312 119.970 118.600 0.097 0.000 2.435 88 c HA 0.801 5.371 4.570 0.000 0.000 0.333 88 c C -0.778 173.232 174.090 -0.134 0.000 1.202 88 c CA -0.770 55.291 56.329 -0.447 0.000 1.830 88 c CB 1.377 43.224 42.510 -1.105 0.000 2.326 88 c HN 0.852 nan 8.230 nan 0.000 0.507 89 Q N 1.899 121.546 119.800 -0.254 0.000 2.289 89 Q HA 0.480 4.820 4.340 0.000 0.000 0.270 89 Q C -1.446 174.259 176.000 -0.492 0.000 1.038 89 Q CA -0.004 55.603 55.803 -0.326 0.000 0.812 89 Q CB 2.336 30.925 28.738 -0.248 0.000 1.300 89 Q HN 0.993 nan 8.270 nan 0.000 0.427 90 Q N 0.976 120.479 119.800 -0.494 0.000 2.235 90 Q HA 0.557 4.897 4.340 0.000 0.000 0.256 90 Q C -0.446 175.250 176.000 -0.507 0.000 0.951 90 Q CA -0.374 55.124 55.803 -0.509 0.000 0.890 90 Q CB 1.854 30.368 28.738 -0.372 0.000 1.279 90 Q HN 0.525 nan 8.270 nan 0.000 0.444 91 S N 0.577 115.957 115.700 -0.534 0.000 2.952 91 S HA 0.164 4.634 4.470 0.000 0.000 0.251 91 S C 0.334 174.882 174.600 -0.086 0.000 1.021 91 S CA -0.112 57.719 58.200 -0.615 0.000 1.067 91 S CB -0.276 62.417 63.200 -0.845 0.000 1.002 91 S HN 0.699 nan 8.310 nan 0.000 0.574 92 N N 2.066 120.728 118.700 -0.062 0.000 2.207 92 N HA 0.099 4.839 4.740 0.000 0.000 0.182 92 N C 0.423 176.005 175.510 0.119 0.000 1.020 92 N CA 0.827 53.895 53.050 0.030 0.000 0.858 92 N CB 0.197 38.678 38.487 -0.011 0.000 0.991 92 N HN 0.438 nan 8.380 nan 0.000 0.427 93 R N -1.664 118.919 120.500 0.139 0.000 2.808 93 R HA 0.216 4.556 4.340 0.000 0.000 0.272 93 R C -1.649 174.787 176.300 0.226 0.000 0.995 93 R CA -0.897 55.308 56.100 0.175 0.000 0.917 93 R CB 1.068 31.435 30.300 0.112 0.000 1.217 93 R HN 0.113 nan 8.270 nan 0.000 0.471 94 W N 4.919 126.240 121.300 0.035 0.000 2.272 94 W HA 0.302 4.962 4.660 0.000 0.000 0.318 94 W C -1.806 174.693 176.519 -0.034 0.000 1.255 94 W CA -0.879 56.437 57.345 -0.047 0.000 1.200 94 W CB 0.713 30.113 29.460 -0.101 0.000 1.170 94 W HN 0.370 nan 8.180 nan 0.000 0.549 95 P HA 0.308 nan 4.420 nan 0.000 0.285 95 P C -0.864 176.147 177.300 -0.480 0.000 1.269 95 P CA -0.435 61.886 63.100 -1.299 0.000 0.844 95 P CB 1.012 31.765 31.700 -1.577 0.000 1.094 96 F N 0.525 120.169 119.950 -0.509 0.000 2.545 96 F HA 0.183 4.710 4.527 0.000 0.000 0.348 96 F C 1.430 176.967 175.800 -0.439 0.000 1.163 96 F CA 0.297 58.061 58.000 -0.394 0.000 1.331 96 F CB 0.703 39.483 39.000 -0.368 0.000 1.138 96 F HN 0.348 nan 8.300 nan 0.000 0.602 97 T N -0.702 113.689 114.554 -0.272 0.000 2.864 97 T HA 0.631 4.981 4.350 0.000 0.000 0.299 97 T C -1.109 173.326 174.700 -0.442 0.000 1.166 97 T CA -0.910 61.019 62.100 -0.286 0.000 1.007 97 T CB 1.893 70.673 68.868 -0.147 0.000 1.219 97 T HN 0.259 nan 8.240 nan 0.000 0.506 98 F N -0.049 119.853 119.950 -0.081 0.000 2.556 98 F HA 0.743 5.270 4.527 0.000 0.000 0.327 98 F C 1.177 176.969 175.800 -0.013 0.000 1.059 98 F CA -0.557 57.402 58.000 -0.068 0.000 0.953 98 F CB 1.766 40.705 39.000 -0.103 0.000 1.227 98 F HN 1.035 nan 8.300 nan 0.000 0.478 99 G N -0.289 108.672 108.800 0.268 0.000 2.616 99 G HA2 0.349 4.309 3.960 0.000 0.000 0.268 99 G HA3 0.349 4.309 3.960 0.000 0.000 0.268 99 G C 0.513 175.579 174.900 0.278 0.000 1.213 99 G CA -0.129 45.084 45.100 0.188 0.000 0.926 99 G HN 0.723 nan 8.290 nan 0.000 0.523 100 S N -1.076 114.732 115.700 0.181 0.000 2.562 100 S HA 0.408 4.878 4.470 0.000 0.000 0.221 100 S C 1.253 175.916 174.600 0.105 0.000 0.975 100 S CA 0.542 58.843 58.200 0.169 0.000 0.918 100 S CB -0.522 62.740 63.200 0.103 0.000 0.772 100 S HN 2.328 nan 8.310 nan 0.000 0.531 101 G N -0.275 108.513 108.800 -0.021 0.000 2.712 101 G HA2 0.080 4.040 3.960 0.000 0.000 0.686 101 G HA3 0.080 4.040 3.960 0.000 0.000 0.686 101 G C -0.685 174.139 174.900 -0.126 0.000 1.321 101 G CA -0.538 44.306 45.100 -0.426 0.000 0.813 101 G HN 0.567 nan 8.290 nan 0.000 0.599 102 T N 0.920 115.426 114.554 -0.080 0.000 2.971 102 T HA 0.565 4.915 4.350 0.000 0.000 0.304 102 T C -0.387 174.427 174.700 0.190 0.000 1.038 102 T CA -0.632 61.553 62.100 0.141 0.000 1.007 102 T CB 1.904 70.996 68.868 0.373 0.000 1.055 102 T HN 0.770 nan 8.240 nan 0.000 0.451 103 K N 2.760 123.273 120.400 0.189 0.000 2.213 103 K HA 0.614 4.934 4.320 0.000 0.000 0.270 103 K C -1.005 175.772 176.600 0.296 0.000 1.002 103 K CA -1.019 55.394 56.287 0.210 0.000 0.868 103 K CB 0.611 33.184 32.500 0.121 0.000 1.093 103 K HN 0.408 nan 8.250 nan 0.000 0.454 104 L N 3.547 125.005 121.223 0.392 0.000 2.290 104 L HA 0.421 4.761 4.340 0.000 0.000 0.284 104 L C -0.603 176.397 176.870 0.216 0.000 1.078 104 L CA 0.398 55.448 54.840 0.350 0.000 0.815 104 L CB 0.776 43.131 42.059 0.493 0.000 1.162 104 L HN 0.814 nan 8.230 nan 0.000 0.435 105 E N 5.511 125.804 120.200 0.154 0.000 2.210 105 E HA 0.457 4.807 4.350 0.000 0.000 0.266 105 E C -1.419 175.248 176.600 0.113 0.000 0.883 105 E CA -0.662 55.825 56.400 0.144 0.000 0.761 105 E CB 1.351 31.144 29.700 0.155 0.000 1.156 105 E HN 0.669 nan 8.360 nan 0.000 0.412 106 I N 3.824 124.459 120.570 0.108 0.000 2.377 106 I HA 0.287 4.457 4.170 0.000 0.000 0.293 106 I C -0.136 176.019 176.117 0.064 0.000 0.987 106 I CA -0.855 60.477 61.300 0.053 0.000 1.185 106 I CB 1.639 39.640 38.000 0.001 0.000 1.341 106 I HN 0.341 nan 8.210 nan 0.000 0.455 107 K N 7.173 127.586 120.400 0.021 0.000 2.300 107 K HA 0.332 4.652 4.320 0.000 0.000 0.264 107 K C -0.259 176.226 176.600 -0.192 0.000 1.083 107 K CA -0.549 55.739 56.287 0.002 0.000 0.958 107 K CB 0.843 33.393 32.500 0.084 0.000 1.318 107 K HN 0.583 nan 8.250 nan 0.000 0.448 108 R N 0.824 121.005 120.500 -0.531 0.000 2.602 108 R HA 0.659 5.000 4.340 0.000 0.000 0.237 108 R C -0.193 175.872 176.300 -0.392 0.000 1.219 108 R CA -0.927 54.915 56.100 -0.430 0.000 1.121 108 R CB 0.372 30.417 30.300 -0.424 0.000 1.408 108 R HN 0.305 nan 8.270 nan 0.000 0.559 109 A N 0.738 123.439 122.820 -0.199 0.000 2.386 109 A HA 0.142 4.462 4.320 0.000 0.000 0.248 109 A C -0.474 177.123 177.584 0.020 0.000 1.082 109 A CA -0.483 51.519 52.037 -0.058 0.000 0.789 109 A CB -0.029 18.960 19.000 -0.019 0.000 1.025 109 A HN 0.733 nan 8.150 nan 0.000 0.490 110 D N 0.243 120.737 120.400 0.157 0.000 2.423 110 D HA 0.426 5.066 4.640 0.000 0.000 0.238 110 D C 0.016 176.459 176.300 0.239 0.000 1.142 110 D CA 1.300 55.482 54.000 0.304 0.000 0.884 110 D CB 1.065 42.025 40.800 0.266 0.000 1.199 110 D HN 0.716 nan 8.370 nan 0.000 0.438 111 A N 0.868 123.873 122.820 0.309 0.000 2.429 111 A HA 0.601 4.921 4.320 0.000 0.000 0.289 111 A C -0.450 177.208 177.584 0.124 0.000 1.043 111 A CA -0.717 51.436 52.037 0.193 0.000 0.722 111 A CB 1.401 20.503 19.000 0.169 0.000 1.243 111 A HN 0.538 nan 8.150 nan 0.000 0.415 112 A N 4.452 127.309 122.820 0.062 0.000 2.440 112 A HA 0.664 4.984 4.320 0.000 0.000 0.251 112 A C -1.968 175.594 177.584 -0.036 0.000 1.089 112 A CA -1.122 50.889 52.037 -0.043 0.000 0.779 112 A CB -0.418 18.597 19.000 0.025 0.000 1.022 112 A HN 0.628 nan 8.150 nan 0.000 0.492 113 P HA 0.088 nan 4.420 nan 0.000 0.269 113 P C -0.366 176.961 177.300 0.046 0.000 1.215 113 P CA 0.212 63.327 63.100 0.024 0.000 0.780 113 P CB 0.433 32.037 31.700 -0.159 0.000 0.898 114 T N 2.144 116.761 114.554 0.104 0.000 2.929 114 T HA 0.281 4.631 4.350 0.000 0.000 0.331 114 T C 0.236 174.995 174.700 0.099 0.000 1.120 114 T CA -0.362 61.788 62.100 0.084 0.000 0.973 114 T CB -0.092 68.833 68.868 0.095 0.000 1.036 114 T HN 0.082 nan 8.240 nan 0.000 0.502 115 V N 3.128 123.072 119.914 0.050 0.000 2.732 115 V HA 0.569 4.689 4.120 0.000 0.000 0.297 115 V C 0.427 176.532 176.094 0.019 0.000 1.060 115 V CA -0.445 61.879 62.300 0.040 0.000 1.038 115 V CB 1.498 33.306 31.823 -0.025 0.000 1.003 115 V HN 0.839 nan 8.190 nan 0.000 0.481 116 S N 3.649 119.359 115.700 0.016 0.000 2.603 116 S HA 0.561 5.031 4.470 0.000 0.000 0.274 116 S C -0.794 173.623 174.600 -0.305 0.000 1.168 116 S CA -0.369 57.735 58.200 -0.161 0.000 0.963 116 S CB 1.585 64.773 63.200 -0.019 0.000 1.078 116 S HN 0.687 nan 8.310 nan 0.000 0.477 117 I N 3.242 123.527 120.570 -0.475 0.000 2.493 117 I HA 0.698 4.868 4.170 0.000 0.000 0.298 117 I C -1.820 173.911 176.117 -0.644 0.000 0.998 117 I CA -0.971 60.147 61.300 -0.304 0.000 1.137 117 I CB 0.806 38.798 38.000 -0.013 0.000 1.310 117 I HN 0.547 nan 8.210 nan 0.000 0.445 118 F N 6.776 126.647 119.950 -0.132 0.000 2.529 118 F HA 0.557 5.084 4.527 0.000 0.000 0.320 118 F C -2.377 173.199 175.800 -0.372 0.000 1.118 118 F CA -2.392 55.448 58.000 -0.267 0.000 0.915 118 F CB 1.351 40.182 39.000 -0.282 0.000 1.161 118 F HN 0.244 nan 8.300 nan 0.000 0.445 119 P HA 0.216 nan 4.420 nan 0.000 0.278 119 P C -2.438 174.684 177.300 -0.296 0.000 1.238 119 P CA -1.205 61.478 63.100 -0.695 0.000 0.794 119 P CB 0.128 31.285 31.700 -0.905 0.000 0.955 120 P HA -0.027 nan 4.420 nan 0.000 0.266 120 P C -0.223 176.984 177.300 -0.154 0.000 1.193 120 P CA 0.214 63.158 63.100 -0.260 0.000 0.770 120 P CB 0.303 31.741 31.700 -0.436 0.000 0.836 121 S N 0.491 116.121 115.700 -0.117 0.000 2.603 121 S HA 0.102 4.572 4.470 0.000 0.000 0.268 121 S C 1.548 176.122 174.600 -0.044 0.000 1.317 121 S CA 0.019 58.175 58.200 -0.072 0.000 1.012 121 S CB 0.355 63.515 63.200 -0.066 0.000 0.926 121 S HN 0.554 nan 8.310 nan 0.000 0.539 122 S N 1.101 116.788 115.700 -0.021 0.000 2.402 122 S HA -0.151 4.319 4.470 0.000 0.000 0.229 122 S C 1.293 175.888 174.600 -0.007 0.000 1.021 122 S CA 1.056 59.255 58.200 -0.001 0.000 0.974 122 S CB -0.769 62.434 63.200 0.004 0.000 0.800 122 S HN 0.803 nan 8.310 nan 0.000 0.484 123 E N 1.524 121.714 120.200 -0.018 0.000 2.110 123 E HA -0.137 4.213 4.350 0.000 0.000 0.193 123 E C 2.215 178.801 176.600 -0.023 0.000 0.988 123 E CA 1.330 57.718 56.400 -0.019 0.000 0.804 123 E CB -0.294 29.392 29.700 -0.023 0.000 0.745 123 E HN 0.800 nan 8.360 nan 0.000 0.458 124 Q N 0.408 120.186 119.800 -0.036 0.000 2.062 124 Q HA -0.085 4.255 4.340 0.000 0.000 0.196 124 Q C 2.107 178.088 176.000 -0.032 0.000 0.967 124 Q CA 0.801 56.578 55.803 -0.044 0.000 0.832 124 Q CB -0.034 28.660 28.738 -0.074 0.000 0.899 124 Q HN 0.282 nan 8.270 nan 0.000 0.442 125 L N 0.457 121.666 121.223 -0.022 0.000 2.081 125 L HA -0.219 4.121 4.340 0.000 0.000 0.212 125 L C 2.374 179.254 176.870 0.016 0.000 1.080 125 L CA 1.646 56.493 54.840 0.012 0.000 0.754 125 L CB -0.717 41.372 42.059 0.051 0.000 0.893 125 L HN 0.296 nan 8.230 nan 0.000 0.433 126 T N -0.969 113.590 114.554 0.008 0.000 2.946 126 T HA -0.129 4.221 4.350 0.000 0.000 0.271 126 T C 1.745 176.447 174.700 0.004 0.000 1.104 126 T CA 1.463 63.568 62.100 0.008 0.000 1.114 126 T CB -0.218 68.652 68.868 0.003 0.000 0.867 126 T HN 0.548 nan 8.240 nan 0.000 0.513 127 S N -0.166 115.533 115.700 -0.002 0.000 2.557 127 S HA 0.457 4.927 4.470 0.000 0.000 0.223 127 S C 1.570 176.169 174.600 -0.001 0.000 0.969 127 S CA 0.232 58.429 58.200 -0.004 0.000 0.927 127 S CB 0.152 63.344 63.200 -0.012 0.000 0.806 127 S HN 0.611 nan 8.310 nan 0.000 0.489 128 G N -0.112 108.692 108.800 0.007 0.000 2.147 128 G HA2 0.001 3.961 3.960 0.000 0.000 0.244 128 G HA3 0.001 3.961 3.960 0.000 0.000 0.244 128 G C 0.253 175.157 174.900 0.007 0.000 1.005 128 G CA -0.229 44.880 45.100 0.014 0.000 0.713 128 G HN 1.232 nan 8.290 nan 0.000 0.515 129 G N -1.366 107.429 108.800 -0.009 0.000 2.563 129 G HA2 0.951 4.911 3.960 0.000 0.000 0.302 129 G HA3 0.951 4.911 3.960 0.000 0.000 0.302 129 G C -0.623 174.234 174.900 -0.073 0.000 1.301 129 G CA -0.037 45.043 45.100 -0.033 0.000 0.965 129 G HN 1.719 nan 8.290 nan 0.000 0.480 130 A N 0.612 123.355 122.820 -0.128 0.000 2.442 130 A HA 0.750 5.070 4.320 0.000 0.000 0.284 130 A C -0.455 176.941 177.584 -0.315 0.000 1.058 130 A CA -0.484 51.381 52.037 -0.287 0.000 0.738 130 A CB 1.406 20.140 19.000 -0.443 0.000 1.242 130 A HN 0.832 nan 8.150 nan 0.000 0.421 131 S N 1.085 116.607 115.700 -0.295 0.000 2.478 131 S HA 0.544 5.014 4.470 0.000 0.000 0.312 131 S C -0.331 174.120 174.600 -0.249 0.000 1.094 131 S CA -0.499 57.554 58.200 -0.245 0.000 1.081 131 S CB 1.495 64.598 63.200 -0.162 0.000 1.007 131 S HN 0.667 nan 8.310 nan 0.000 0.475 132 V N 4.276 124.048 119.914 -0.237 0.000 2.318 132 V HA 0.346 4.466 4.120 0.000 0.000 0.271 132 V C -0.091 176.071 176.094 0.114 0.000 1.030 132 V CA -0.625 61.638 62.300 -0.062 0.000 0.844 132 V CB 0.929 32.738 31.823 -0.024 0.000 1.015 132 V HN 0.667 nan 8.190 nan 0.000 0.460 133 V N 4.154 124.150 119.914 0.136 0.000 2.481 133 V HA 0.425 4.545 4.120 0.000 0.000 0.286 133 V C 0.054 176.284 176.094 0.227 0.000 1.042 133 V CA -0.398 61.983 62.300 0.134 0.000 0.928 133 V CB 1.671 33.414 31.823 -0.133 0.000 0.986 133 V HN 0.974 nan 8.190 nan 0.000 0.462 134 c N 6.458 125.197 118.600 0.232 0.000 2.431 134 c HA 0.728 5.298 4.570 0.000 0.000 0.321 134 c C -0.996 173.240 174.090 0.244 0.000 1.202 134 c CA -0.622 55.794 56.329 0.145 0.000 1.398 134 c CB 0.250 42.766 42.510 0.010 0.000 2.047 134 c HN 0.666 nan 8.230 nan 0.000 0.465 135 F N 6.501 126.578 119.950 0.211 0.000 2.427 135 F HA 0.588 5.115 4.527 0.000 0.000 0.346 135 F C 0.006 175.874 175.800 0.112 0.000 1.120 135 F CA -1.379 56.720 58.000 0.165 0.000 1.033 135 F CB 1.531 40.665 39.000 0.224 0.000 1.126 135 F HN 0.255 nan 8.300 nan 0.000 0.462 136 L N 4.504 125.914 121.223 0.311 0.000 2.371 136 L HA 0.360 4.700 4.340 0.000 0.000 0.262 136 L C -0.306 176.793 176.870 0.382 0.000 1.054 136 L CA -0.142 54.839 54.840 0.235 0.000 0.924 136 L CB 0.081 42.199 42.059 0.097 0.000 1.295 136 L HN 0.598 nan 8.230 nan 0.000 0.441 137 N N 2.956 121.834 118.700 0.296 0.000 2.430 137 N HA 0.327 5.067 4.740 0.000 0.000 0.298 137 N C -0.057 175.579 175.510 0.210 0.000 1.130 137 N CA -0.822 52.355 53.050 0.212 0.000 0.894 137 N CB 1.025 39.573 38.487 0.103 0.000 1.209 137 N HN 0.373 nan 8.380 nan 0.000 0.503 138 N N 1.032 119.766 118.700 0.057 0.000 2.705 138 N HA -0.195 4.545 4.740 0.000 0.000 0.255 138 N C -1.202 174.360 175.510 0.085 0.000 1.008 138 N CA 0.966 54.019 53.050 0.005 0.000 0.742 138 N CB -1.228 37.274 38.487 0.025 0.000 0.906 138 N HN 0.383 nan 8.380 nan 0.000 0.541 139 F N -1.164 118.841 119.950 0.091 0.000 2.557 139 F HA 0.833 5.360 4.527 0.000 0.000 0.336 139 F C -0.298 175.666 175.800 0.273 0.000 1.058 139 F CA -1.360 56.660 58.000 0.034 0.000 0.988 139 F CB 1.101 39.967 39.000 -0.222 0.000 1.275 139 F HN 0.021 nan 8.300 nan 0.000 0.488 140 Y N 1.377 121.920 120.300 0.406 0.000 2.465 140 Y HA 0.392 4.942 4.550 0.000 0.000 0.323 140 Y C -2.982 173.205 175.900 0.478 0.000 1.191 140 Y CA -2.374 55.978 58.100 0.421 0.000 1.082 140 Y CB 1.852 40.470 38.460 0.263 0.000 1.334 140 Y HN 0.550 nan 8.280 nan 0.000 0.449 141 P HA 0.032 nan 4.420 nan 0.000 0.272 141 P C -0.318 176.895 177.300 -0.145 0.000 1.254 141 P CA 0.127 62.800 63.100 -0.711 0.000 0.795 141 P CB 0.877 32.295 31.700 -0.470 0.000 1.022 142 K N -0.690 119.388 120.400 -0.537 0.000 2.432 142 K HA 0.026 4.346 4.320 0.000 0.000 0.196 142 K C -0.050 176.623 176.600 0.122 0.000 1.038 142 K CA 0.460 56.571 56.287 -0.293 0.000 0.986 142 K CB -0.314 31.473 32.500 -1.187 0.000 0.782 142 K HN 0.246 nan 8.250 nan 0.000 0.485 143 D N 2.081 122.454 120.400 -0.046 0.000 2.382 143 D HA 0.145 4.785 4.640 0.000 0.000 0.259 143 D C -0.361 175.943 176.300 0.006 0.000 1.224 143 D CA 0.523 54.490 54.000 -0.054 0.000 0.894 143 D CB 0.925 41.642 40.800 -0.139 0.000 1.127 143 D HN 0.288 nan 8.370 nan 0.000 0.487 144 I N 1.724 122.325 120.570 0.053 0.000 2.908 144 I HA 0.195 4.365 4.170 0.000 0.000 0.300 144 I C -1.696 174.455 176.117 0.056 0.000 1.385 144 I CA -0.763 60.535 61.300 -0.003 0.000 1.004 144 I CB 2.230 40.082 38.000 -0.247 0.000 1.309 144 I HN 0.107 nan 8.210 nan 0.000 0.449 145 N N 5.057 123.763 118.700 0.010 0.000 2.284 145 N HA 0.504 5.244 4.740 0.000 0.000 0.300 145 N C -1.567 173.947 175.510 0.005 0.000 1.047 145 N CA -0.346 52.729 53.050 0.043 0.000 0.821 145 N CB 3.061 41.562 38.487 0.024 0.000 1.337 145 N HN 0.307 nan 8.380 nan 0.000 0.482 146 V N 1.546 121.480 119.914 0.034 0.000 2.604 146 V HA 0.501 4.621 4.120 0.000 0.000 0.305 146 V C -0.746 175.341 176.094 -0.012 0.000 1.043 146 V CA -0.562 61.718 62.300 -0.033 0.000 0.888 146 V CB 1.828 33.633 31.823 -0.031 0.000 0.995 146 V HN 0.614 nan 8.190 nan 0.000 0.429 147 K N 5.301 125.641 120.400 -0.101 0.000 2.427 147 K HA 0.473 4.793 4.320 0.000 0.000 0.252 147 K C -1.946 174.575 176.600 -0.132 0.000 0.931 147 K CA -0.647 55.621 56.287 -0.031 0.000 0.793 147 K CB 1.698 34.188 32.500 -0.015 0.000 1.211 147 K HN 0.692 nan 8.250 nan 0.000 0.426 148 W N 2.795 124.100 121.300 0.008 0.000 2.551 148 W HA 0.456 5.116 4.660 0.000 0.000 0.330 148 W C -0.361 176.145 176.519 -0.021 0.000 1.063 148 W CA -0.496 56.853 57.345 0.006 0.000 1.222 148 W CB 1.639 31.113 29.460 0.022 0.000 1.349 148 W HN 0.267 nan 8.180 nan 0.000 0.536 149 K N 3.781 124.307 120.400 0.210 0.000 2.535 149 K HA 0.482 4.802 4.320 0.000 0.000 0.250 149 K C -1.191 175.403 176.600 -0.010 0.000 0.948 149 K CA -0.713 55.612 56.287 0.062 0.000 0.796 149 K CB 1.947 34.443 32.500 -0.006 0.000 1.216 149 K HN 0.358 nan 8.250 nan 0.000 0.432 150 I N 3.117 123.612 120.570 -0.125 0.000 2.355 150 I HA 0.124 4.294 4.170 0.000 0.000 0.288 150 I C -0.342 175.598 176.117 -0.294 0.000 0.999 150 I CA -0.361 60.723 61.300 -0.359 0.000 1.163 150 I CB 1.324 38.985 38.000 -0.564 0.000 1.316 150 I HN 0.698 nan 8.210 nan 0.000 0.454 151 D N 5.501 125.735 120.400 -0.277 0.000 2.723 151 D HA -0.188 4.452 4.640 0.000 0.000 0.236 151 D C 1.121 177.360 176.300 -0.102 0.000 1.138 151 D CA 1.429 55.334 54.000 -0.158 0.000 0.676 151 D CB -0.866 39.875 40.800 -0.097 0.000 1.069 151 D HN 1.157 nan 8.370 nan 0.000 0.430 152 G N -1.214 107.527 108.800 -0.097 0.000 2.179 152 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 152 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 152 G C 0.327 175.197 174.900 -0.050 0.000 0.977 152 G CA 0.565 45.627 45.100 -0.063 0.000 0.641 152 G HN 0.567 nan 8.290 nan 0.000 0.533 153 S N 0.509 116.172 115.700 -0.061 0.000 2.456 153 S HA 0.492 4.962 4.470 0.000 0.000 0.316 153 S C 0.055 174.637 174.600 -0.030 0.000 1.089 153 S CA -0.493 57.682 58.200 -0.042 0.000 1.101 153 S CB 1.961 65.135 63.200 -0.043 0.000 0.995 153 S HN 0.507 nan 8.310 nan 0.000 0.468 154 E N 2.039 122.237 120.200 -0.003 0.000 2.608 154 E HA -0.029 4.321 4.350 0.000 0.000 0.259 154 E C -0.030 176.589 176.600 0.033 0.000 0.951 154 E CA 0.176 56.594 56.400 0.029 0.000 0.945 154 E CB 0.443 30.161 29.700 0.030 0.000 0.916 154 E HN 0.318 nan 8.360 nan 0.000 0.477 155 R N 2.875 123.422 120.500 0.078 0.000 2.670 155 R HA 0.197 4.537 4.340 0.000 0.000 0.289 155 R C -0.188 176.161 176.300 0.082 0.000 0.965 155 R CA -0.092 56.040 56.100 0.053 0.000 0.899 155 R CB 1.248 31.565 30.300 0.029 0.000 1.173 155 R HN 0.685 nan 8.270 nan 0.000 0.456 156 Q N 1.160 120.982 119.800 0.037 0.000 2.459 156 Q HA 0.276 4.616 4.340 0.000 0.000 0.260 156 Q C -0.385 175.615 176.000 0.001 0.000 0.828 156 Q CA -0.211 55.617 55.803 0.042 0.000 0.987 156 Q CB 0.529 29.296 28.738 0.048 0.000 1.216 156 Q HN 0.523 nan 8.270 nan 0.000 0.558 157 N N 0.571 119.264 118.700 -0.013 0.000 2.492 157 N HA 0.275 5.016 4.740 0.000 0.000 0.260 157 N C 0.578 176.049 175.510 -0.065 0.000 1.215 157 N CA 1.413 54.449 53.050 -0.024 0.000 0.923 157 N CB 0.757 39.237 38.487 -0.011 0.000 1.092 157 N HN 0.379 nan 8.380 nan 0.000 0.448 158 G N -0.518 108.244 108.800 -0.063 0.000 2.148 158 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 158 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 158 G C -0.382 174.423 174.900 -0.159 0.000 0.981 158 G CA 0.167 45.208 45.100 -0.099 0.000 0.670 158 G HN 0.456 nan 8.290 nan 0.000 0.528 159 V N 1.416 121.248 119.914 -0.136 0.000 2.398 159 V HA 0.692 4.812 4.120 0.000 0.000 0.286 159 V C 0.463 176.532 176.094 -0.042 0.000 1.026 159 V CA -0.546 61.662 62.300 -0.153 0.000 0.868 159 V CB 1.649 33.396 31.823 -0.126 0.000 0.982 159 V HN 0.298 nan 8.190 nan 0.000 0.443 160 L N 5.411 126.611 121.223 -0.038 0.000 2.381 160 L HA 0.614 4.954 4.340 0.000 0.000 0.274 160 L C -0.446 176.409 176.870 -0.025 0.000 0.988 160 L CA -0.539 54.298 54.840 -0.006 0.000 0.824 160 L CB 2.041 44.093 42.059 -0.012 0.000 1.263 160 L HN 0.565 nan 8.230 nan 0.000 0.410 161 N N 1.280 119.932 118.700 -0.080 0.000 2.443 161 N HA 0.537 5.277 4.740 0.000 0.000 0.293 161 N C -0.992 174.208 175.510 -0.516 0.000 1.159 161 N CA -0.430 52.407 53.050 -0.355 0.000 0.904 161 N CB 2.300 40.433 38.487 -0.591 0.000 1.214 161 N HN 0.434 nan 8.380 nan 0.000 0.513 162 S N 0.403 115.685 115.700 -0.696 0.000 2.614 162 S HA 0.517 4.987 4.470 0.000 0.000 0.275 162 S C -1.761 172.595 174.600 -0.408 0.000 1.161 162 S CA -0.769 57.212 58.200 -0.365 0.000 0.969 162 S CB 0.583 63.729 63.200 -0.090 0.000 1.059 162 S HN 0.410 nan 8.310 nan 0.000 0.482 163 W N 3.182 124.548 121.300 0.111 0.000 2.627 163 W HA 0.409 5.069 4.660 0.000 0.000 0.339 163 W C 0.530 177.107 176.519 0.097 0.000 1.058 163 W CA -0.813 56.609 57.345 0.130 0.000 1.223 163 W CB 1.705 31.249 29.460 0.140 0.000 1.389 163 W HN 0.743 nan 8.180 nan 0.000 0.541 164 T N -1.284 113.441 114.554 0.285 0.000 2.902 164 T HA 0.288 4.638 4.350 0.000 0.000 0.280 164 T C -0.380 174.442 174.700 0.204 0.000 0.992 164 T CA -0.547 61.650 62.100 0.161 0.000 1.015 164 T CB 1.815 70.710 68.868 0.046 0.000 1.044 164 T HN 0.137 nan 8.240 nan 0.000 0.520 165 D N 0.313 120.780 120.400 0.113 0.000 2.383 165 D HA 0.221 4.861 4.640 0.000 0.000 0.248 165 D C 0.262 176.518 176.300 -0.074 0.000 1.170 165 D CA -0.257 53.807 54.000 0.107 0.000 0.977 165 D CB 0.577 41.415 40.800 0.062 0.000 1.120 165 D HN 0.673 nan 8.370 nan 0.000 0.481 166 Q N 0.772 120.430 119.800 -0.237 0.000 2.326 166 Q HA -0.066 4.274 4.340 0.000 0.000 0.314 166 Q C -0.821 174.970 176.000 -0.349 0.000 1.091 166 Q CA 0.223 55.585 55.803 -0.734 0.000 0.974 166 Q CB 0.513 28.942 28.738 -0.516 0.000 1.220 166 Q HN 0.366 nan 8.270 nan 0.000 0.398 167 D N 0.716 120.902 120.400 -0.357 0.000 2.264 167 D HA 0.061 4.701 4.640 0.000 0.000 0.250 167 D C 0.414 176.638 176.300 -0.127 0.000 1.113 167 D CA -0.003 53.883 54.000 -0.190 0.000 0.871 167 D CB 0.980 41.677 40.800 -0.172 0.000 1.167 167 D HN 0.516 nan 8.370 nan 0.000 0.447 168 S N 3.202 118.856 115.700 -0.077 0.000 2.607 168 S HA -0.007 4.463 4.470 0.000 0.000 0.224 168 S C 1.188 175.768 174.600 -0.033 0.000 0.969 168 S CA 0.121 58.297 58.200 -0.038 0.000 0.927 168 S CB 0.003 63.193 63.200 -0.016 0.000 0.772 168 S HN 0.357 nan 8.310 nan 0.000 0.533 169 K N 1.845 122.215 120.400 -0.050 0.000 2.190 169 K HA 0.096 4.416 4.320 0.000 0.000 0.202 169 K C 0.732 177.307 176.600 -0.043 0.000 1.045 169 K CA 1.323 57.586 56.287 -0.039 0.000 0.976 169 K CB -0.167 32.308 32.500 -0.041 0.000 0.849 169 K HN 0.657 nan 8.250 nan 0.000 0.468 170 D N -1.427 118.937 120.400 -0.061 0.000 2.562 170 D HA 0.095 4.735 4.640 0.000 0.000 0.246 170 D C -0.363 175.887 176.300 -0.082 0.000 1.347 170 D CA -0.066 53.898 54.000 -0.060 0.000 0.800 170 D CB 0.402 41.173 40.800 -0.048 0.000 1.111 170 D HN -0.110 nan 8.370 nan 0.000 0.508 171 S N -0.722 114.915 115.700 -0.104 0.000 3.490 171 S HA -0.173 4.297 4.470 0.000 0.000 0.301 171 S C 0.647 175.171 174.600 -0.127 0.000 1.233 171 S CA 1.233 59.358 58.200 -0.125 0.000 0.914 171 S CB -2.547 60.585 63.200 -0.114 0.000 1.047 171 S HN 0.878 nan 8.310 nan 0.000 0.602 172 T N -1.652 112.812 114.554 -0.151 0.000 2.889 172 T HA 0.806 5.156 4.350 0.000 0.000 0.278 172 T C -0.356 174.125 174.700 -0.365 0.000 0.995 172 T CA -0.653 61.404 62.100 -0.073 0.000 0.966 172 T CB 1.077 69.923 68.868 -0.037 0.000 1.237 172 T HN 0.154 nan 8.240 nan 0.000 0.591 173 Y N -1.054 119.046 120.300 -0.333 0.000 2.633 173 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 173 Y C 0.217 175.642 175.900 -0.791 0.000 1.045 173 Y CA -0.901 56.889 58.100 -0.515 0.000 1.098 173 Y CB 2.610 40.734 38.460 -0.561 0.000 1.296 173 Y HN 0.846 nan 8.280 nan 0.000 0.494 174 S N 1.892 117.441 115.700 -0.252 0.000 2.556 174 S HA 0.702 5.172 4.470 0.000 0.000 0.271 174 S C -1.465 173.256 174.600 0.202 0.000 1.135 174 S CA -0.912 57.271 58.200 -0.029 0.000 0.858 174 S CB 2.180 65.349 63.200 -0.052 0.000 1.114 174 S HN 0.640 nan 8.310 nan 0.000 0.468 175 M N 2.354 122.138 119.600 0.307 0.000 2.484 175 M HA 0.632 5.112 4.480 0.000 0.000 0.289 175 M C -1.581 174.753 176.300 0.056 0.000 1.206 175 M CA -0.400 54.957 55.300 0.095 0.000 0.892 175 M CB 2.089 34.743 32.600 0.091 0.000 1.712 175 M HN 0.778 nan 8.290 nan 0.000 0.462 176 S N 2.021 117.689 115.700 -0.054 0.000 2.500 176 S HA 0.717 5.187 4.470 0.000 0.000 0.301 176 S C -1.145 173.465 174.600 0.017 0.000 1.092 176 S CA -0.579 57.699 58.200 0.131 0.000 1.030 176 S CB 1.960 65.271 63.200 0.185 0.000 1.031 176 S HN 0.708 nan 8.310 nan 0.000 0.483 177 S N 1.934 117.733 115.700 0.167 0.000 2.605 177 S HA 0.660 5.130 4.470 0.000 0.000 0.308 177 S C -1.059 173.747 174.600 0.344 0.000 1.113 177 S CA -0.416 57.926 58.200 0.237 0.000 1.049 177 S CB 1.028 64.452 63.200 0.373 0.000 1.001 177 S HN 0.820 nan 8.310 nan 0.000 0.480 178 T N 5.322 119.963 114.554 0.144 0.000 2.791 178 T HA 0.408 4.758 4.350 0.000 0.000 0.288 178 T C -0.927 173.638 174.700 -0.226 0.000 0.999 178 T CA -0.398 61.708 62.100 0.010 0.000 0.952 178 T CB 0.963 69.823 68.868 -0.013 0.000 0.938 178 T HN 0.513 nan 8.240 nan 0.000 0.444 179 L N 4.572 125.484 121.223 -0.519 0.000 2.264 179 L HA 0.515 4.855 4.340 0.000 0.000 0.287 179 L C -0.213 176.416 176.870 -0.402 0.000 1.039 179 L CA 0.141 54.555 54.840 -0.709 0.000 0.829 179 L CB 0.431 41.631 42.059 -1.432 0.000 1.211 179 L HN 0.534 nan 8.230 nan 0.000 0.427 180 T N 6.556 120.953 114.554 -0.261 0.000 2.795 180 T HA 0.697 5.047 4.350 0.000 0.000 0.282 180 T C -0.230 174.394 174.700 -0.127 0.000 0.980 180 T CA -0.291 61.702 62.100 -0.180 0.000 1.012 180 T CB 0.854 69.647 68.868 -0.125 0.000 0.936 180 T HN 0.465 nan 8.240 nan 0.000 0.457 181 L N 1.815 122.977 121.223 -0.101 0.000 2.359 181 L HA 0.620 4.960 4.340 0.000 0.000 0.256 181 L C 0.711 177.582 176.870 0.003 0.000 1.026 181 L CA -1.401 53.430 54.840 -0.015 0.000 0.828 181 L CB 2.203 44.305 42.059 0.071 0.000 1.406 181 L HN 0.633 nan 8.230 nan 0.000 0.413 182 T N -3.199 111.384 114.554 0.047 0.000 2.868 182 T HA 0.140 4.491 4.350 0.000 0.000 0.292 182 T C 0.836 175.597 174.700 0.103 0.000 1.028 182 T CA -0.536 61.594 62.100 0.050 0.000 1.059 182 T CB 1.535 70.432 68.868 0.047 0.000 0.991 182 T HN 0.727 nan 8.240 nan 0.000 0.531 183 K N 0.721 121.176 120.400 0.092 0.000 2.074 183 K HA -0.226 4.094 4.320 0.000 0.000 0.209 183 K C 1.401 178.100 176.600 0.165 0.000 1.048 183 K CA 2.231 58.609 56.287 0.151 0.000 0.926 183 K CB -0.420 32.140 32.500 0.099 0.000 0.713 183 K HN 0.703 nan 8.250 nan 0.000 0.444 184 D N 0.307 120.768 120.400 0.102 0.000 2.087 184 D HA -0.201 4.439 4.640 0.000 0.000 0.192 184 D C 1.822 178.176 176.300 0.090 0.000 0.993 184 D CA 1.596 55.639 54.000 0.072 0.000 0.828 184 D CB -0.212 40.615 40.800 0.044 0.000 0.968 184 D HN 0.296 nan 8.370 nan 0.000 0.448 185 E N -0.587 119.688 120.200 0.124 0.000 2.130 185 E HA -0.248 4.102 4.350 0.000 0.000 0.196 185 E C 1.880 178.669 176.600 0.316 0.000 0.998 185 E CA 0.997 57.504 56.400 0.178 0.000 0.806 185 E CB -0.384 29.424 29.700 0.179 0.000 0.738 185 E HN 0.451 nan 8.360 nan 0.000 0.459 186 Y N 0.997 121.403 120.300 0.177 0.000 2.314 186 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 186 Y C 1.674 177.714 175.900 0.233 0.000 1.129 186 Y CA 1.521 59.770 58.100 0.249 0.000 1.201 186 Y CB 0.079 38.600 38.460 0.102 0.000 0.999 186 Y HN 0.030 nan 8.280 nan 0.000 0.541 187 E N 0.805 121.011 120.200 0.010 0.000 2.274 187 E HA -0.141 4.209 4.350 0.000 0.000 0.194 187 E C 1.337 177.867 176.600 -0.117 0.000 0.996 187 E CA 0.992 57.327 56.400 -0.108 0.000 0.840 187 E CB -0.256 29.428 29.700 -0.026 0.000 0.772 187 E HN 0.681 nan 8.360 nan 0.000 0.491 188 R N 0.465 120.886 120.500 -0.133 0.000 2.568 188 R HA 0.178 4.518 4.340 0.000 0.000 0.288 188 R C -0.094 175.909 176.300 -0.494 0.000 1.077 188 R CA -0.050 55.887 56.100 -0.271 0.000 1.102 188 R CB 0.047 30.170 30.300 -0.294 0.000 1.278 188 R HN -0.046 nan 8.270 nan 0.000 0.560 189 H N -0.174 118.855 119.070 -0.069 0.000 2.894 189 H HA 0.172 4.728 4.556 0.000 0.000 0.367 189 H C -0.588 174.646 175.328 -0.157 0.000 1.144 189 H CA -0.952 55.011 56.048 -0.141 0.000 1.180 189 H CB 2.079 31.712 29.762 -0.214 0.000 1.758 189 H HN 0.115 nan 8.280 nan 0.000 0.541 190 N N 1.091 119.758 118.700 -0.055 0.000 2.272 190 N HA -0.065 4.675 4.740 0.000 0.000 0.195 190 N C 0.152 175.603 175.510 -0.099 0.000 1.048 190 N CA 0.449 53.463 53.050 -0.060 0.000 0.912 190 N CB 0.367 38.822 38.487 -0.053 0.000 1.096 190 N HN 0.511 nan 8.380 nan 0.000 0.471 191 S N -0.670 114.904 115.700 -0.210 0.000 2.525 191 S HA 0.394 4.864 4.470 0.000 0.000 0.290 191 S C -1.269 173.045 174.600 -0.477 0.000 1.152 191 S CA -0.712 57.337 58.200 -0.252 0.000 1.072 191 S CB 1.048 64.153 63.200 -0.159 0.000 1.027 191 S HN 0.255 nan 8.310 nan 0.000 0.500 192 Y N 0.922 120.955 120.300 -0.445 0.000 2.376 192 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 192 Y C 0.650 176.409 175.900 -0.233 0.000 0.965 192 Y CA -0.532 57.391 58.100 -0.295 0.000 1.078 192 Y CB 2.383 40.631 38.460 -0.353 0.000 1.193 192 Y HN 0.953 nan 8.280 nan 0.000 0.452 193 T N -0.432 114.155 114.554 0.054 0.000 2.900 193 T HA 0.558 4.908 4.350 0.000 0.000 0.295 193 T C -1.294 173.271 174.700 -0.226 0.000 1.044 193 T CA -0.782 61.281 62.100 -0.062 0.000 0.995 193 T CB 1.380 70.199 68.868 -0.082 0.000 1.072 193 T HN 0.793 nan 8.240 nan 0.000 0.473 194 c N 3.580 121.940 118.600 -0.400 0.000 2.340 194 c HA 0.668 5.238 4.570 0.000 0.000 0.323 194 c C -0.518 173.338 174.090 -0.390 0.000 1.260 194 c CA -0.298 55.599 56.329 -0.721 0.000 1.464 194 c CB -0.365 41.611 42.510 -0.889 0.000 2.156 194 c HN 1.001 nan 8.230 nan 0.000 0.476 195 E N 3.995 123.995 120.200 -0.334 0.000 2.171 195 E HA 0.628 4.978 4.350 0.000 0.000 0.271 195 E C -0.690 175.810 176.600 -0.166 0.000 0.916 195 E CA -0.406 55.879 56.400 -0.193 0.000 0.774 195 E CB 1.973 31.596 29.700 -0.129 0.000 1.128 195 E HN 0.800 nan 8.360 nan 0.000 0.403 196 A N 2.568 125.311 122.820 -0.127 0.000 2.287 196 A HA 0.477 4.797 4.320 0.000 0.000 0.317 196 A C -0.414 177.129 177.584 -0.069 0.000 1.220 196 A CA -0.642 51.329 52.037 -0.110 0.000 0.835 196 A CB 0.992 19.914 19.000 -0.130 0.000 1.180 196 A HN 0.486 nan 8.150 nan 0.000 0.500 197 T N 3.583 118.106 114.554 -0.052 0.000 2.756 197 T HA 0.462 4.812 4.350 0.000 0.000 0.290 197 T C -0.544 174.158 174.700 0.004 0.000 0.985 197 T CA -0.001 62.086 62.100 -0.023 0.000 0.955 197 T CB 0.032 68.884 68.868 -0.027 0.000 0.930 197 T HN 0.695 nan 8.240 nan 0.000 0.451 198 H N 2.099 121.113 119.070 -0.095 0.000 2.851 198 H HA 0.315 4.871 4.556 0.000 0.000 0.372 198 H C 0.868 176.172 175.328 -0.041 0.000 1.158 198 H CA -0.727 55.263 56.048 -0.097 0.000 1.159 198 H CB 1.878 31.555 29.762 -0.142 0.000 1.757 198 H HN 0.583 nan 8.280 nan 0.000 0.546 199 K N 1.328 121.394 120.400 -0.557 0.000 2.242 199 K HA -0.172 4.149 4.320 0.000 0.000 0.206 199 K C 1.204 177.782 176.600 -0.037 0.000 1.045 199 K CA 2.323 58.436 56.287 -0.290 0.000 0.930 199 K CB -0.037 32.241 32.500 -0.369 0.000 0.726 199 K HN 0.660 nan 8.250 nan 0.000 0.462 200 T N -2.394 112.277 114.554 0.196 0.000 3.072 200 T HA 0.004 4.354 4.350 0.000 0.000 0.266 200 T C 0.773 175.547 174.700 0.122 0.000 1.127 200 T CA 0.404 62.635 62.100 0.219 0.000 1.107 200 T CB 0.123 69.179 68.868 0.313 0.000 0.910 200 T HN 0.097 nan 8.240 nan 0.000 0.513 201 S N 0.225 115.981 115.700 0.093 0.000 2.536 201 S HA 0.451 4.921 4.470 0.000 0.000 0.271 201 S C 0.995 175.609 174.600 0.023 0.000 1.134 201 S CA -0.127 58.104 58.200 0.050 0.000 0.897 201 S CB 1.722 64.950 63.200 0.047 0.000 1.094 201 S HN 0.368 nan 8.310 nan 0.000 0.473 202 T N 0.891 115.453 114.554 0.013 0.000 2.951 202 T HA 0.167 4.517 4.350 0.000 0.000 0.268 202 T C 0.673 175.372 174.700 -0.002 0.000 1.073 202 T CA 0.509 62.610 62.100 0.002 0.000 1.134 202 T CB -0.156 68.713 68.868 0.001 0.000 0.884 202 T HN 0.366 nan 8.240 nan 0.000 0.479 203 S N 3.102 118.803 115.700 0.001 0.000 2.509 203 S HA 0.562 5.032 4.470 0.000 0.000 0.297 203 S C -2.538 172.058 174.600 -0.007 0.000 1.118 203 S CA -1.304 56.893 58.200 -0.005 0.000 1.074 203 S CB 1.650 64.847 63.200 -0.005 0.000 1.038 203 S HN 0.341 nan 8.310 nan 0.000 0.498 204 P HA 0.267 nan 4.420 nan 0.000 0.272 204 P C -0.967 176.314 177.300 -0.032 0.000 1.223 204 P CA -0.274 62.810 63.100 -0.027 0.000 0.784 204 P CB 0.530 32.207 31.700 -0.037 0.000 0.923 205 I N 2.300 122.845 120.570 -0.041 0.000 2.304 205 I HA 0.208 4.378 4.170 0.000 0.000 0.291 205 I C 0.647 176.723 176.117 -0.068 0.000 1.018 205 I CA -0.858 60.415 61.300 -0.045 0.000 1.260 205 I CB 1.412 39.386 38.000 -0.043 0.000 1.390 205 I HN 0.150 nan 8.210 nan 0.000 0.475 206 V N 4.218 124.094 119.914 -0.063 0.000 2.715 206 V HA 0.710 4.830 4.120 0.000 0.000 0.310 206 V C -0.644 175.406 176.094 -0.074 0.000 1.054 206 V CA -0.648 61.603 62.300 -0.082 0.000 0.928 206 V CB 2.096 33.876 31.823 -0.072 0.000 1.007 206 V HN 0.549 nan 8.190 nan 0.000 0.437 207 K N 2.436 122.780 120.400 -0.093 0.000 2.468 207 K HA 0.778 5.098 4.320 0.000 0.000 0.252 207 K C -1.047 175.525 176.600 -0.047 0.000 0.932 207 K CA -0.369 55.877 56.287 -0.067 0.000 0.794 207 K CB 2.296 34.744 32.500 -0.087 0.000 1.241 207 K HN 0.975 nan 8.250 nan 0.000 0.428 208 S N 1.029 116.734 115.700 0.008 0.000 2.720 208 S HA 0.834 5.304 4.470 0.000 0.000 0.287 208 S C -1.349 173.352 174.600 0.168 0.000 1.168 208 S CA -0.904 57.314 58.200 0.030 0.000 0.832 208 S CB 1.426 64.608 63.200 -0.031 0.000 1.166 208 S HN 0.559 nan 8.310 nan 0.000 0.493 209 F N -0.721 119.277 119.950 0.079 0.000 2.704 209 F HA 0.662 5.189 4.527 0.000 0.000 0.312 209 F C -1.985 173.907 175.800 0.153 0.000 1.108 209 F CA -0.940 57.112 58.000 0.087 0.000 1.005 209 F CB 0.354 39.396 39.000 0.070 0.000 1.277 209 F HN 0.391 nan 8.300 nan 0.000 0.445 210 N N 2.034 120.892 118.700 0.265 0.000 2.430 210 N HA 0.411 5.151 4.740 0.000 0.000 0.292 210 N C 0.661 176.385 175.510 0.357 0.000 1.051 210 N CA -0.899 52.258 53.050 0.178 0.000 0.917 210 N CB 1.958 40.505 38.487 0.099 0.000 1.164 210 N HN 0.813 nan 8.380 nan 0.000 0.484 211 R N 1.267 121.945 120.500 0.297 0.000 2.249 211 R HA -0.057 4.283 4.340 0.000 0.000 0.230 211 R C 0.287 176.680 176.300 0.156 0.000 1.121 211 R CA 0.944 57.207 56.100 0.272 0.000 0.997 211 R CB 0.010 30.336 30.300 0.044 0.000 0.867 211 R HN 0.543 nan 8.270 nan 0.000 0.465 212 N N 0.000 118.771 118.700 0.119 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.095 53.050 0.076 0.000 0.885 212 N CB 0.000 38.514 38.487 0.045 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667