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 1kt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 R N 1.868 122.380 120.500 0.021 0.000 2.401 2 R HA 0.233 4.573 4.340 0.000 0.000 0.299 2 R C -0.461 175.868 176.300 0.048 0.000 1.064 2 R CA -0.344 55.775 56.100 0.030 0.000 1.000 2 R CB 0.548 30.863 30.300 0.025 0.000 0.973 2 R HN 0.225 nan 8.270 nan 0.000 0.438 3 D N 3.296 123.732 120.400 0.060 0.000 2.382 3 D HA 0.028 4.668 4.640 0.000 0.000 0.259 3 D C -0.346 176.038 176.300 0.140 0.000 1.224 3 D CA -0.390 53.654 54.000 0.072 0.000 0.894 3 D CB 0.684 41.521 40.800 0.061 0.000 1.127 3 D HN 0.650 nan 8.370 nan 0.000 0.487 4 c N 4.788 123.455 118.600 0.111 0.000 2.881 4 c HA 0.248 4.819 4.570 0.000 0.000 0.290 4 c C 0.877 174.969 174.090 0.002 0.000 1.362 4 c CA -0.492 55.954 56.329 0.196 0.000 1.757 4 c CB -1.103 41.496 42.510 0.148 0.000 2.265 4 c HN 0.417 nan 8.230 nan 0.000 0.600 5 R N 0.627 121.060 120.500 -0.112 0.000 2.401 5 R HA 0.172 4.512 4.340 0.000 0.000 0.299 5 R C 1.151 177.049 176.300 -0.669 0.000 1.064 5 R CA -0.175 55.774 56.100 -0.252 0.000 1.000 5 R CB 0.739 30.958 30.300 -0.135 0.000 0.973 5 R HN 0.139 nan 8.270 nan 0.000 0.438 6 V N 2.177 121.686 119.914 -0.675 0.000 2.392 6 V HA -0.302 3.818 4.120 0.000 0.000 0.249 6 V C 2.227 178.065 176.094 -0.427 0.000 1.059 6 V CA 2.452 64.233 62.300 -0.866 0.000 1.051 6 V CB -0.495 31.174 31.823 -0.257 0.000 0.658 6 V HN 0.957 nan 8.190 nan 0.000 0.455 7 S N 0.693 116.278 115.700 -0.191 0.000 2.469 7 S HA -0.147 4.323 4.470 0.000 0.000 0.238 7 S C 1.864 176.421 174.600 -0.072 0.000 0.998 7 S CA 1.311 59.482 58.200 -0.050 0.000 0.957 7 S CB -0.490 62.691 63.200 -0.032 0.000 0.764 7 S HN 0.755 nan 8.310 nan 0.000 0.514 8 S N -0.018 115.597 115.700 -0.142 0.000 2.575 8 S HA 0.323 4.793 4.470 0.000 0.000 0.215 8 S C 0.011 174.682 174.600 0.118 0.000 0.966 8 S CA -0.752 57.436 58.200 -0.020 0.000 0.911 8 S CB -0.584 62.613 63.200 -0.005 0.000 0.780 8 S HN 0.280 nan 8.310 nan 0.000 0.514 9 F N 3.264 123.236 119.950 0.037 0.000 2.506 9 F HA 0.503 5.030 4.527 0.000 0.000 0.371 9 F C 1.073 176.854 175.800 -0.031 0.000 1.078 9 F CA -1.564 56.444 58.000 0.013 0.000 1.195 9 F CB -0.112 38.914 39.000 0.044 0.000 1.099 9 F HN 0.033 nan 8.300 nan 0.000 0.548 10 R N 1.861 122.443 120.500 0.137 0.000 2.570 10 R HA 0.395 4.735 4.340 0.000 0.000 0.277 10 R C -0.506 175.794 176.300 -0.001 0.000 1.039 10 R CA 0.013 56.131 56.100 0.029 0.000 1.065 10 R CB 0.402 30.707 30.300 0.009 0.000 0.964 10 R HN 0.544 nan 8.270 nan 0.000 0.428 11 V N -0.218 119.663 119.914 -0.055 0.000 3.158 11 V HA 0.583 4.704 4.120 0.000 0.000 0.311 11 V C -0.743 175.309 176.094 -0.070 0.000 1.181 11 V CA -1.378 60.872 62.300 -0.083 0.000 1.054 11 V CB 1.770 33.481 31.823 -0.187 0.000 1.085 11 V HN 0.530 nan 8.190 nan 0.000 0.446 12 K N 2.128 122.482 120.400 -0.077 0.000 2.412 12 K HA 0.148 4.468 4.320 0.000 0.000 0.284 12 K C 0.289 176.909 176.600 0.033 0.000 1.046 12 K CA 0.568 56.845 56.287 -0.016 0.000 0.999 12 K CB 0.008 32.505 32.500 -0.006 0.000 0.941 12 K HN 1.000 nan 8.250 nan 0.000 0.474 13 E N 4.432 124.657 120.200 0.043 0.000 2.360 13 E HA 0.017 4.367 4.350 0.000 0.000 0.269 13 E C -0.601 176.059 176.600 0.101 0.000 1.022 13 E CA -0.471 55.959 56.400 0.050 0.000 0.887 13 E CB 0.270 29.987 29.700 0.029 0.000 0.990 13 E HN 0.632 nan 8.360 nan 0.000 0.426 14 N N 1.855 120.607 118.700 0.087 0.000 2.727 14 N HA -0.254 4.486 4.740 0.000 0.000 0.249 14 N C -0.850 174.755 175.510 0.159 0.000 1.048 14 N CA 0.815 53.921 53.050 0.094 0.000 0.714 14 N CB -1.673 36.851 38.487 0.061 0.000 0.959 14 N HN 0.566 nan 8.380 nan 0.000 0.544 15 F N 1.746 121.733 119.950 0.061 0.000 2.623 15 F HA 0.049 4.577 4.527 0.001 0.000 0.383 15 F C 0.792 176.684 175.800 0.154 0.000 1.077 15 F CA -0.130 57.945 58.000 0.125 0.000 1.268 15 F CB 0.475 39.505 39.000 0.051 0.000 1.053 15 F HN 0.043 nan 8.300 nan 0.000 0.571 16 D N 6.512 126.506 120.400 -0.677 0.000 2.472 16 D HA 0.157 4.797 4.640 0.000 0.000 0.234 16 D C 0.712 176.542 176.300 -0.783 0.000 1.088 16 D CA -0.272 53.382 54.000 -0.576 0.000 0.882 16 D CB 0.891 41.384 40.800 -0.511 0.000 1.037 16 D HN 0.672 nan 8.370 nan 0.000 0.520 17 K N 1.768 121.846 120.400 -0.537 0.000 2.063 17 K HA -0.172 4.148 4.320 0.000 0.000 0.208 17 K C 1.828 178.389 176.600 -0.064 0.000 1.048 17 K CA 1.521 57.672 56.287 -0.228 0.000 0.928 17 K CB 0.104 32.641 32.500 0.062 0.000 0.713 17 K HN 0.415 nan 8.250 nan 0.000 0.442 18 A N 1.626 124.391 122.820 -0.092 0.000 1.877 18 A HA -0.186 4.135 4.320 0.000 0.000 0.216 18 A C 2.038 179.583 177.584 -0.065 0.000 1.186 18 A CA 1.385 53.392 52.037 -0.051 0.000 0.620 18 A CB -0.433 18.530 19.000 -0.061 0.000 0.822 18 A HN 0.229 nan 8.150 nan 0.000 0.443 19 R N -2.100 118.296 120.500 -0.174 0.000 2.105 19 R HA -0.143 4.198 4.340 0.000 0.000 0.239 19 R C 1.789 178.132 176.300 0.073 0.000 1.135 19 R CA 1.605 57.567 56.100 -0.230 0.000 0.967 19 R CB -0.459 29.413 30.300 -0.713 0.000 0.861 19 R HN 0.543 nan 8.270 nan 0.000 0.442 20 F N 1.411 121.399 119.950 0.064 0.000 2.661 20 F HA 0.188 4.715 4.527 0.000 0.000 0.298 20 F C 1.033 176.985 175.800 0.252 0.000 1.137 20 F CA -0.405 57.794 58.000 0.332 0.000 1.454 20 F CB -0.140 39.016 39.000 0.260 0.000 1.103 20 F HN -0.068 nan 8.300 nan 0.000 0.577 21 A N 0.347 123.258 122.820 0.152 0.000 2.448 21 A HA 0.494 4.815 4.320 0.000 0.000 0.239 21 A C 0.939 178.495 177.584 -0.048 0.000 1.080 21 A CA 0.621 52.727 52.037 0.115 0.000 0.779 21 A CB -0.814 18.232 19.000 0.076 0.000 1.026 21 A HN 0.950 nan 8.150 nan 0.000 0.499 22 G N -0.805 107.980 108.800 -0.024 0.000 2.396 22 G HA2 0.201 4.161 3.960 0.000 0.000 0.254 22 G HA3 0.201 4.161 3.960 0.000 0.000 0.254 22 G C -0.290 174.470 174.900 -0.234 0.000 1.248 22 G CA -0.252 44.747 45.100 -0.169 0.000 1.033 22 G HN 1.295 nan 8.290 nan 0.000 0.502 23 T N 0.740 115.070 114.554 -0.374 0.000 2.780 23 T HA 0.529 4.879 4.350 0.000 0.000 0.294 23 T C -0.824 173.490 174.700 -0.643 0.000 0.949 23 T CA 0.546 62.397 62.100 -0.416 0.000 1.074 23 T CB 0.618 69.246 68.868 -0.399 0.000 0.910 23 T HN 0.478 nan 8.240 nan 0.000 0.501 24 W N 2.395 123.460 121.300 -0.392 0.000 2.683 24 W HA 0.477 5.137 4.660 0.000 0.000 0.329 24 W C -1.010 175.387 176.519 -0.203 0.000 1.037 24 W CA -1.084 56.076 57.345 -0.308 0.000 1.232 24 W CB 1.125 30.244 29.460 -0.568 0.000 1.390 24 W HN 0.617 nan 8.180 nan 0.000 0.465 25 Y N 2.467 123.012 120.300 0.407 0.000 2.327 25 Y HA 0.511 5.061 4.550 0.001 0.000 0.336 25 Y C 0.721 176.949 175.900 0.546 0.000 1.035 25 Y CA -0.939 57.352 58.100 0.318 0.000 1.165 25 Y CB 0.982 39.453 38.460 0.018 0.000 1.181 25 Y HN 0.455 nan 8.280 nan 0.000 0.494 26 A N 4.951 128.194 122.820 0.704 0.000 2.354 26 A HA 0.310 4.630 4.320 0.000 0.000 0.281 26 A C 0.611 178.487 177.584 0.487 0.000 1.174 26 A CA -0.452 51.886 52.037 0.501 0.000 0.828 26 A CB 0.257 19.467 19.000 0.350 0.000 1.099 26 A HN 0.847 nan 8.150 nan 0.000 0.516 27 M N 1.344 121.153 119.600 0.349 0.000 2.534 27 M HA 0.287 4.767 4.480 0.000 0.000 0.263 27 M C 0.766 177.202 176.300 0.228 0.000 1.152 27 M CA 0.922 56.378 55.300 0.259 0.000 1.145 27 M CB -0.941 31.704 32.600 0.075 0.000 1.333 27 M HN 0.816 nan 8.290 nan 0.000 0.477 28 A N 1.304 124.268 122.820 0.239 0.000 2.572 28 A HA 0.723 5.044 4.320 0.000 0.000 0.295 28 A C -0.883 176.860 177.584 0.265 0.000 1.072 28 A CA -0.724 51.451 52.037 0.229 0.000 0.691 28 A CB 1.987 21.102 19.000 0.192 0.000 1.291 28 A HN 0.269 nan 8.150 nan 0.000 0.404 29 K N 0.666 121.194 120.400 0.215 0.000 2.536 29 K HA 0.679 5.000 4.320 0.000 0.000 0.269 29 K C -1.374 175.126 176.600 -0.167 0.000 0.965 29 K CA -1.000 55.282 56.287 -0.008 0.000 0.860 29 K CB 1.971 34.312 32.500 -0.264 0.000 1.423 29 K HN 0.414 nan 8.250 nan 0.000 0.438 30 K N 2.025 122.117 120.400 -0.513 0.000 2.307 30 K HA 0.219 4.539 4.320 0.000 0.000 0.263 30 K C -1.334 174.976 176.600 -0.483 0.000 0.973 30 K CA -0.401 55.520 56.287 -0.610 0.000 0.846 30 K CB 1.358 33.283 32.500 -0.959 0.000 1.100 30 K HN 0.700 nan 8.250 nan 0.000 0.438 31 D N 5.061 125.207 120.400 -0.423 0.000 2.264 31 D HA 0.355 4.995 4.640 0.000 0.000 0.249 31 D C -1.997 173.989 176.300 -0.524 0.000 1.070 31 D CA -1.311 52.334 54.000 -0.591 0.000 0.912 31 D CB 1.351 41.946 40.800 -0.342 0.000 1.193 31 D HN 0.347 nan 8.370 nan 0.000 0.427 32 P HA 0.234 nan 4.420 nan 0.000 0.301 32 P C -0.519 176.627 177.300 -0.258 0.000 1.309 32 P CA -0.613 62.265 63.100 -0.370 0.000 0.782 32 P CB 1.138 32.642 31.700 -0.327 0.000 1.282 33 E N -0.685 119.429 120.200 -0.143 0.000 2.404 33 E HA 0.389 4.739 4.350 0.000 0.000 0.261 33 E C 0.719 177.290 176.600 -0.050 0.000 1.074 33 E CA 0.360 56.711 56.400 -0.082 0.000 0.917 33 E CB -0.228 29.444 29.700 -0.047 0.000 0.965 33 E HN 0.798 nan 8.360 nan 0.000 0.433 34 G N 1.065 109.855 108.800 -0.016 0.000 2.632 34 G HA2 -0.255 3.706 3.960 0.000 0.000 0.224 34 G HA3 -0.255 3.706 3.960 0.000 0.000 0.224 34 G C -0.379 174.557 174.900 0.060 0.000 1.341 34 G CA -0.829 44.287 45.100 0.026 0.000 0.880 34 G HN 0.411 nan 8.290 nan 0.000 0.566 35 L N -0.330 120.951 121.223 0.098 0.000 2.461 35 L HA 0.641 4.982 4.340 0.000 0.000 0.272 35 L C 0.314 177.320 176.870 0.227 0.000 1.197 35 L CA 0.184 55.104 54.840 0.134 0.000 0.836 35 L CB 0.615 42.751 42.059 0.128 0.000 1.105 35 L HN 0.661 nan 8.230 nan 0.000 0.477 36 F N 1.317 121.255 119.950 -0.021 0.000 2.744 36 F HA 0.338 4.865 4.527 0.000 0.000 0.311 36 F C -0.836 174.950 175.800 -0.024 0.000 1.144 36 F CA -0.811 57.150 58.000 -0.065 0.000 0.938 36 F CB 1.042 39.967 39.000 -0.126 0.000 1.292 36 F HN 0.095 nan 8.300 nan 0.000 0.444 37 L N 4.489 125.344 121.223 -0.614 0.000 2.540 37 L HA 0.012 4.352 4.340 0.000 0.000 0.276 37 L C 0.711 177.513 176.870 -0.112 0.000 1.212 37 L CA 0.269 54.900 54.840 -0.347 0.000 0.893 37 L CB 0.561 42.371 42.059 -0.414 0.000 1.138 37 L HN 0.684 nan 8.230 nan 0.000 0.491 38 Q N 1.883 121.660 119.800 -0.038 0.000 2.274 38 Q HA 0.083 4.423 4.340 0.000 0.000 0.198 38 Q C -0.181 175.812 176.000 -0.012 0.000 0.955 38 Q CA 0.783 56.586 55.803 0.000 0.000 0.859 38 Q CB 0.513 29.234 28.738 -0.027 0.000 0.956 38 Q HN 0.909 nan 8.270 nan 0.000 0.516 39 D N -2.413 117.956 120.400 -0.052 0.000 2.779 39 D HA 0.149 4.789 4.640 0.000 0.000 0.331 39 D C -0.657 175.571 176.300 -0.120 0.000 1.331 39 D CA -0.691 53.251 54.000 -0.096 0.000 0.866 39 D CB -0.003 40.727 40.800 -0.117 0.000 1.409 39 D HN -0.084 nan 8.370 nan 0.000 0.486 40 N N -0.948 117.597 118.700 -0.259 0.000 2.740 40 N HA -0.153 4.587 4.740 0.000 0.000 0.248 40 N C -0.828 174.683 175.510 0.001 0.000 1.062 40 N CA 0.569 53.534 53.050 -0.143 0.000 0.704 40 N CB -1.153 37.351 38.487 0.029 0.000 0.968 40 N HN 0.483 nan 8.380 nan 0.000 0.547 41 I N 0.894 121.458 120.570 -0.011 0.000 2.315 41 I HA 0.330 4.500 4.170 0.000 0.000 0.291 41 I C 0.343 176.646 176.117 0.310 0.000 1.006 41 I CA -0.605 60.776 61.300 0.134 0.000 1.265 41 I CB 1.606 39.681 38.000 0.125 0.000 1.387 41 I HN -0.253 nan 8.210 nan 0.000 0.475 42 V N 5.517 125.544 119.914 0.188 0.000 2.686 42 V HA 0.731 4.851 4.120 0.000 0.000 0.306 42 V C -0.138 175.962 176.094 0.009 0.000 1.065 42 V CA -0.581 61.786 62.300 0.112 0.000 0.894 42 V CB 1.740 33.590 31.823 0.046 0.000 1.004 42 V HN 0.809 nan 8.190 nan 0.000 0.424 43 A N 3.174 125.988 122.820 -0.009 0.000 2.355 43 A HA 0.945 5.265 4.320 0.000 0.000 0.324 43 A C -0.738 176.821 177.584 -0.042 0.000 1.117 43 A CA -0.597 51.411 52.037 -0.048 0.000 0.785 43 A CB 1.735 20.729 19.000 -0.009 0.000 1.254 43 A HN 0.845 nan 8.150 nan 0.000 0.453 44 E N 1.016 121.152 120.200 -0.107 0.000 2.235 44 E HA 0.580 4.930 4.350 0.000 0.000 0.252 44 E C -1.878 174.679 176.600 -0.072 0.000 0.886 44 E CA -0.193 56.174 56.400 -0.056 0.000 0.767 44 E CB 0.396 30.040 29.700 -0.093 0.000 1.205 44 E HN 0.375 nan 8.360 nan 0.000 0.421 45 F N 2.034 121.969 119.950 -0.024 0.000 2.385 45 F HA 0.575 5.102 4.527 0.000 0.000 0.336 45 F C 0.428 176.242 175.800 0.023 0.000 1.100 45 F CA -0.189 57.831 58.000 0.034 0.000 1.116 45 F CB 1.834 40.900 39.000 0.110 0.000 1.166 45 F HN 0.283 nan 8.300 nan 0.000 0.511 46 S N 1.054 116.860 115.700 0.178 0.000 2.595 46 S HA 0.817 5.287 4.470 0.000 0.000 0.281 46 S C -1.330 173.357 174.600 0.144 0.000 1.117 46 S CA -0.818 57.455 58.200 0.122 0.000 0.873 46 S CB 2.323 65.560 63.200 0.062 0.000 1.108 46 S HN 0.266 nan 8.310 nan 0.000 0.477 47 V N 2.744 122.725 119.914 0.112 0.000 2.569 47 V HA 0.363 4.483 4.120 0.000 0.000 0.301 47 V C -0.747 175.396 176.094 0.083 0.000 1.044 47 V CA -0.979 61.391 62.300 0.115 0.000 0.874 47 V CB 1.836 33.720 31.823 0.101 0.000 1.002 47 V HN 1.023 nan 8.190 nan 0.000 0.424 48 D N 2.590 123.046 120.400 0.094 0.000 2.447 48 D HA 0.159 4.800 4.640 0.000 0.000 0.265 48 D C 0.851 177.159 176.300 0.013 0.000 1.250 48 D CA -0.502 53.528 54.000 0.050 0.000 1.046 48 D CB 0.805 41.639 40.800 0.057 0.000 1.095 48 D HN 0.510 nan 8.370 nan 0.000 0.555 49 E N -1.249 118.945 120.200 -0.010 0.000 2.401 49 E HA -0.139 4.211 4.350 0.000 0.000 0.199 49 E C 0.478 177.042 176.600 -0.059 0.000 1.023 49 E CA 0.697 57.081 56.400 -0.026 0.000 0.859 49 E CB -0.303 29.385 29.700 -0.020 0.000 0.780 49 E HN 0.417 nan 8.360 nan 0.000 0.523 50 N N -1.022 117.606 118.700 -0.120 0.000 2.230 50 N HA 0.087 4.828 4.740 0.000 0.000 0.202 50 N C 0.527 175.928 175.510 -0.181 0.000 1.119 50 N CA 0.388 53.309 53.050 -0.215 0.000 0.851 50 N CB 1.434 39.679 38.487 -0.403 0.000 0.990 50 N HN 0.150 nan 8.380 nan 0.000 0.497 51 G N 0.500 109.274 108.800 -0.042 0.000 2.143 51 G HA2 -0.293 3.668 3.960 0.000 0.000 0.249 51 G HA3 -0.293 3.668 3.960 0.000 0.000 0.249 51 G C -0.435 174.598 174.900 0.222 0.000 0.981 51 G CA -0.209 44.940 45.100 0.080 0.000 0.665 51 G HN 0.555 nan 8.290 nan 0.000 0.528 52 H N -0.282 118.860 119.070 0.119 0.000 2.742 52 H HA 0.455 5.011 4.556 0.001 0.000 0.302 52 H C 0.762 176.184 175.328 0.158 0.000 1.069 52 H CA -0.271 55.867 56.048 0.151 0.000 1.446 52 H CB 0.829 30.668 29.762 0.129 0.000 1.462 52 H HN 0.375 nan 8.280 nan 0.000 0.499 53 M N 3.475 123.258 119.600 0.304 0.000 2.277 53 M HA 0.236 4.716 4.480 0.000 0.000 0.350 53 M C -0.458 176.069 176.300 0.379 0.000 1.180 53 M CA -0.135 55.310 55.300 0.242 0.000 1.103 53 M CB 0.548 33.168 32.600 0.033 0.000 1.577 53 M HN 0.658 nan 8.290 nan 0.000 0.459 54 S N 3.053 118.938 115.700 0.307 0.000 2.685 54 S HA 1.008 5.478 4.470 0.000 0.000 0.282 54 S C -1.287 173.364 174.600 0.086 0.000 1.159 54 S CA -0.676 57.667 58.200 0.238 0.000 0.833 54 S CB 1.843 65.088 63.200 0.074 0.000 1.151 54 S HN 1.052 nan 8.310 nan 0.000 0.485 55 A N 0.672 123.410 122.820 -0.137 0.000 2.606 55 A HA 0.886 5.207 4.320 0.000 0.000 0.293 55 A C -0.319 177.048 177.584 -0.361 0.000 1.082 55 A CA -0.405 51.387 52.037 -0.409 0.000 0.685 55 A CB 1.185 19.592 19.000 -0.987 0.000 1.284 55 A HN 1.696 nan 8.150 nan 0.000 0.408 56 T N -1.177 113.190 114.554 -0.311 0.000 2.932 56 T HA 0.891 5.241 4.350 0.000 0.000 0.289 56 T C -0.269 174.284 174.700 -0.244 0.000 1.039 56 T CA -0.137 61.805 62.100 -0.264 0.000 1.024 56 T CB 1.812 70.571 68.868 -0.182 0.000 1.090 56 T HN 2.209 nan 8.240 nan 0.000 0.496 57 A N 1.636 124.332 122.820 -0.206 0.000 2.427 57 A HA 0.749 5.069 4.320 0.000 0.000 0.298 57 A C -0.834 176.684 177.584 -0.110 0.000 1.036 57 A CA -1.039 50.905 52.037 -0.155 0.000 0.701 57 A CB 1.343 20.237 19.000 -0.178 0.000 1.250 57 A HN 0.810 nan 8.150 nan 0.000 0.412 58 K N 0.521 120.885 120.400 -0.060 0.000 2.207 58 K HA 0.773 5.093 4.320 0.000 0.000 0.255 58 K C 0.014 176.613 176.600 -0.002 0.000 0.941 58 K CA -0.143 56.129 56.287 -0.024 0.000 0.825 58 K CB 2.419 34.922 32.500 0.005 0.000 1.119 58 K HN 1.133 nan 8.250 nan 0.000 0.430 59 G N 0.941 109.745 108.800 0.006 0.000 2.579 59 G HA2 0.272 4.232 3.960 0.000 0.000 0.292 59 G HA3 0.272 4.232 3.960 0.000 0.000 0.292 59 G C -1.764 173.163 174.900 0.044 0.000 1.484 59 G CA -0.922 44.187 45.100 0.016 0.000 0.813 59 G HN 0.487 nan 8.290 nan 0.000 0.515 60 R N -0.236 120.290 120.500 0.045 0.000 2.490 60 R HA 0.644 4.984 4.340 0.000 0.000 0.280 60 R C -0.951 175.349 176.300 0.001 0.000 1.077 60 R CA -0.348 55.781 56.100 0.048 0.000 1.065 60 R CB 1.304 31.549 30.300 -0.093 0.000 1.003 60 R HN 0.614 nan 8.270 nan 0.000 0.470 61 V N 4.605 124.545 119.914 0.043 0.000 3.012 61 V HA 0.488 4.608 4.120 0.000 0.000 0.307 61 V C -1.334 174.804 176.094 0.074 0.000 1.166 61 V CA -0.884 61.441 62.300 0.041 0.000 0.974 61 V CB 2.311 34.166 31.823 0.055 0.000 1.040 61 V HN 0.878 nan 8.190 nan 0.000 0.428 62 R N 5.565 126.103 120.500 0.064 0.000 2.460 62 R HA 0.659 4.999 4.340 0.000 0.000 0.303 62 R C -0.951 175.425 176.300 0.128 0.000 0.968 62 R CA -0.683 55.471 56.100 0.091 0.000 0.889 62 R CB 1.712 32.043 30.300 0.053 0.000 1.123 62 R HN 0.606 nan 8.270 nan 0.000 0.455 63 L N 2.678 124.004 121.223 0.171 0.000 2.439 63 L HA 0.149 4.489 4.340 0.000 0.000 0.259 63 L C 1.850 178.789 176.870 0.115 0.000 1.129 63 L CA -0.597 54.340 54.840 0.161 0.000 0.803 63 L CB 0.539 42.700 42.059 0.170 0.000 1.161 63 L HN 0.504 nan 8.230 nan 0.000 0.462 64 L N 2.359 123.631 121.223 0.082 0.000 2.187 64 L HA -0.164 4.177 4.340 0.000 0.000 0.213 64 L C 1.512 178.412 176.870 0.049 0.000 1.100 64 L CA 1.703 56.578 54.840 0.058 0.000 0.765 64 L CB -0.733 41.352 42.059 0.044 0.000 0.904 64 L HN 0.930 nan 8.230 nan 0.000 0.437 65 N N -0.263 118.464 118.700 0.044 0.000 2.466 65 N HA -0.089 4.652 4.740 0.000 0.000 0.251 65 N C 0.288 175.876 175.510 0.130 0.000 1.164 65 N CA 0.187 53.264 53.050 0.045 0.000 0.888 65 N CB -0.378 38.091 38.487 -0.031 0.000 1.177 65 N HN 0.364 nan 8.380 nan 0.000 0.498 66 N N -0.731 118.046 118.700 0.128 0.000 2.880 66 N HA -0.252 4.489 4.740 0.000 0.000 0.226 66 N C -0.431 175.184 175.510 0.175 0.000 0.813 66 N CA 1.587 54.712 53.050 0.125 0.000 1.196 66 N CB -1.449 37.092 38.487 0.089 0.000 0.976 66 N HN 0.494 nan 8.380 nan 0.000 0.621 67 W N 2.904 124.198 121.300 -0.010 0.000 2.711 67 W HA -0.116 4.544 4.660 0.000 0.000 0.323 67 W C 0.765 177.293 176.519 0.014 0.000 1.012 67 W CA 1.071 58.411 57.345 -0.009 0.000 1.223 67 W CB 0.179 29.613 29.460 -0.043 0.000 1.120 67 W HN 0.060 nan 8.180 nan 0.000 0.550 68 D N 2.417 122.689 120.400 -0.214 0.000 2.163 68 D HA 0.567 5.207 4.640 0.000 0.000 0.248 68 D C -0.930 175.374 176.300 0.007 0.000 1.035 68 D CA -0.118 53.833 54.000 -0.083 0.000 0.872 68 D CB 1.337 42.062 40.800 -0.125 0.000 1.183 68 D HN 0.171 nan 8.370 nan 0.000 0.445 69 V N -0.521 119.495 119.914 0.169 0.000 3.147 69 V HA 0.424 4.544 4.120 0.000 0.000 0.299 69 V C -0.822 175.442 176.094 0.284 0.000 1.302 69 V CA -1.043 61.404 62.300 0.244 0.000 1.015 69 V CB 1.273 33.304 31.823 0.347 0.000 1.086 69 V HN 0.603 nan 8.190 nan 0.000 0.437 70 c N 3.802 122.542 118.600 0.233 0.000 2.442 70 c HA 0.777 5.348 4.570 0.000 0.000 0.362 70 c C 1.144 175.303 174.090 0.114 0.000 1.242 70 c CA 0.430 56.859 56.329 0.168 0.000 1.741 70 c CB -0.598 41.956 42.510 0.073 0.000 2.378 70 c HN 1.279 nan 8.230 nan 0.000 0.549 71 A N 3.770 126.640 122.820 0.082 0.000 2.331 71 A HA 0.470 4.790 4.320 0.000 0.000 0.283 71 A C -0.165 177.407 177.584 -0.019 0.000 1.142 71 A CA -0.146 51.906 52.037 0.024 0.000 0.812 71 A CB 0.272 19.276 19.000 0.006 0.000 1.074 71 A HN 0.815 nan 8.150 nan 0.000 0.497 72 D N 3.247 123.619 120.400 -0.047 0.000 2.427 72 D HA 0.404 5.044 4.640 0.000 0.000 0.226 72 D C -0.200 176.030 176.300 -0.117 0.000 1.076 72 D CA 0.080 54.037 54.000 -0.072 0.000 0.849 72 D CB 1.029 41.795 40.800 -0.057 0.000 1.052 72 D HN 0.348 nan 8.370 nan 0.000 0.515 73 M N 1.300 120.808 119.600 -0.154 0.000 2.528 73 M HA 0.508 4.988 4.480 0.000 0.000 0.318 73 M C -0.210 175.881 176.300 -0.349 0.000 1.195 73 M CA -1.086 54.079 55.300 -0.225 0.000 1.000 73 M CB 1.906 34.395 32.600 -0.185 0.000 1.615 73 M HN -0.073 nan 8.290 nan 0.000 0.469 74 V N 0.431 119.992 119.914 -0.589 0.000 2.686 74 V HA 0.867 4.987 4.120 0.000 0.000 0.306 74 V C 0.029 175.538 176.094 -0.975 0.000 1.065 74 V CA -0.758 61.048 62.300 -0.824 0.000 0.894 74 V CB 2.047 33.187 31.823 -1.138 0.000 1.004 74 V HN 1.023 nan 8.190 nan 0.000 0.424 75 G N 1.667 110.032 108.800 -0.726 0.000 2.571 75 G HA2 0.749 4.710 3.960 0.000 0.000 0.304 75 G HA3 0.749 4.710 3.960 0.000 0.000 0.304 75 G C -0.625 173.879 174.900 -0.659 0.000 1.314 75 G CA -0.478 44.201 45.100 -0.703 0.000 0.975 75 G HN 0.779 nan 8.290 nan 0.000 0.485 76 T N -1.151 113.083 114.554 -0.532 0.000 2.841 76 T HA 0.706 5.056 4.350 0.000 0.000 0.283 76 T C -0.982 173.467 174.700 -0.417 0.000 1.000 76 T CA -0.681 61.242 62.100 -0.295 0.000 0.977 76 T CB 1.388 70.267 68.868 0.018 0.000 0.979 76 T HN 0.223 nan 8.240 nan 0.000 0.446 77 F N 1.207 121.165 119.950 0.013 0.000 2.427 77 F HA 0.506 5.033 4.527 0.000 0.000 0.346 77 F C 0.888 176.798 175.800 0.182 0.000 1.120 77 F CA -0.788 57.259 58.000 0.079 0.000 1.033 77 F CB 1.968 40.890 39.000 -0.130 0.000 1.126 77 F HN 0.522 nan 8.300 nan 0.000 0.462 78 T N 2.615 117.405 114.554 0.394 0.000 2.767 78 T HA 0.243 4.594 4.350 0.000 0.000 0.288 78 T C -0.581 174.364 174.700 0.409 0.000 0.963 78 T CA -0.758 61.527 62.100 0.308 0.000 1.019 78 T CB 0.515 69.491 68.868 0.181 0.000 0.923 78 T HN 0.403 nan 8.240 nan 0.000 0.468 79 D N 2.259 122.855 120.400 0.327 0.000 2.382 79 D HA 0.389 5.029 4.640 0.000 0.000 0.240 79 D C 0.955 177.264 176.300 0.015 0.000 1.146 79 D CA 0.133 54.218 54.000 0.143 0.000 0.897 79 D CB 0.682 41.581 40.800 0.165 0.000 1.197 79 D HN 0.584 nan 8.370 nan 0.000 0.432 80 T N -2.423 112.051 114.554 -0.134 0.000 2.807 80 T HA 0.234 4.584 4.350 0.000 0.000 0.277 80 T C 1.027 175.666 174.700 -0.101 0.000 1.006 80 T CA -0.784 61.261 62.100 -0.092 0.000 1.006 80 T CB 1.290 70.097 68.868 -0.101 0.000 1.274 80 T HN 0.408 nan 8.240 nan 0.000 0.569 81 E N 0.365 120.518 120.200 -0.078 0.000 2.333 81 E HA -0.140 4.211 4.350 0.000 0.000 0.198 81 E C -0.016 176.518 176.600 -0.110 0.000 1.007 81 E CA 0.919 57.276 56.400 -0.072 0.000 0.845 81 E CB -0.256 29.414 29.700 -0.050 0.000 0.766 81 E HN 0.670 nan 8.360 nan 0.000 0.507 82 D N 1.219 121.514 120.400 -0.176 0.000 2.329 82 D HA 0.173 4.813 4.640 0.000 0.000 0.232 82 D C -1.944 174.194 176.300 -0.269 0.000 1.088 82 D CA -2.563 51.304 54.000 -0.221 0.000 0.835 82 D CB 1.886 42.503 40.800 -0.305 0.000 1.078 82 D HN -0.175 nan 8.370 nan 0.000 0.495 83 P HA -0.031 nan 4.420 nan 0.000 0.222 83 P C 0.536 177.754 177.300 -0.137 0.000 1.147 83 P CA 0.695 63.735 63.100 -0.101 0.000 0.790 83 P CB 0.360 32.096 31.700 0.061 0.000 0.780 84 A N -1.515 121.167 122.820 -0.230 0.000 2.308 84 A HA 0.115 4.436 4.320 0.000 0.000 0.217 84 A C 0.722 178.048 177.584 -0.430 0.000 1.216 84 A CA 0.232 52.067 52.037 -0.337 0.000 0.864 84 A CB -0.281 18.555 19.000 -0.274 0.000 0.902 84 A HN 0.095 nan 8.150 nan 0.000 0.499 85 K N -0.036 120.010 120.400 -0.591 0.000 2.307 85 K HA 0.617 4.937 4.320 0.000 0.000 0.263 85 K C -1.642 174.701 176.600 -0.430 0.000 0.973 85 K CA -0.171 55.831 56.287 -0.475 0.000 0.846 85 K CB 1.302 33.376 32.500 -0.709 0.000 1.100 85 K HN 0.233 nan 8.250 nan 0.000 0.438 86 F N 1.066 121.194 119.950 0.297 0.000 2.598 86 F HA 0.429 4.956 4.527 0.000 0.000 0.327 86 F C 0.326 176.366 175.800 0.399 0.000 1.057 86 F CA -1.146 57.061 58.000 0.344 0.000 0.957 86 F CB 1.384 40.653 39.000 0.448 0.000 1.278 86 F HN 0.004 nan 8.300 nan 0.000 0.484 87 K N 2.394 123.099 120.400 0.508 0.000 2.213 87 K HA 0.406 4.727 4.320 0.000 0.000 0.270 87 K C -0.963 175.834 176.600 0.329 0.000 1.002 87 K CA -0.320 56.192 56.287 0.374 0.000 0.868 87 K CB 1.790 34.438 32.500 0.246 0.000 1.093 87 K HN 0.711 nan 8.250 nan 0.000 0.454 88 M N 3.514 123.270 119.600 0.260 0.000 2.072 88 M HA 0.200 4.681 4.480 0.000 0.000 0.331 88 M C -0.490 175.863 176.300 0.088 0.000 1.004 88 M CA -0.533 54.761 55.300 -0.009 0.000 0.952 88 M CB 0.766 33.347 32.600 -0.031 0.000 1.511 88 M HN 0.337 nan 8.290 nan 0.000 0.422 89 K N 5.486 125.897 120.400 0.017 0.000 2.234 89 K HA 0.350 4.670 4.320 0.000 0.000 0.282 89 K C -1.885 174.803 176.600 0.146 0.000 1.039 89 K CA -0.282 56.076 56.287 0.118 0.000 0.928 89 K CB 0.724 33.311 32.500 0.146 0.000 1.039 89 K HN 0.689 nan 8.250 nan 0.000 0.470 90 Y N 1.473 121.832 120.300 0.097 0.000 2.581 90 Y HA 0.747 5.297 4.550 0.000 0.000 0.345 90 Y C -1.438 174.588 175.900 0.210 0.000 1.036 90 Y CA -1.300 56.752 58.100 -0.081 0.000 1.042 90 Y CB 0.883 39.241 38.460 -0.169 0.000 1.289 90 Y HN 0.739 nan 8.280 nan 0.000 0.471 91 W N 0.299 121.614 121.300 0.025 0.000 2.937 91 W HA 0.841 5.501 4.660 0.000 0.000 0.360 91 W C -1.272 175.247 176.519 -0.000 0.000 1.215 91 W CA -1.707 55.609 57.345 -0.047 0.000 1.183 91 W CB 0.909 30.306 29.460 -0.105 0.000 1.458 91 W HN 0.874 nan 8.180 nan 0.000 0.574 92 G N 0.213 109.106 108.800 0.156 0.000 2.471 92 G HA2 0.449 4.410 3.960 0.000 0.000 0.332 92 G HA3 0.449 4.410 3.960 0.000 0.000 0.332 92 G C -0.164 174.781 174.900 0.074 0.000 1.176 92 G CA -0.621 44.478 45.100 -0.000 0.000 0.949 92 G HN 0.687 nan 8.290 nan 0.000 0.488 93 V N 0.992 120.897 119.914 -0.016 0.000 2.343 93 V HA -0.037 4.084 4.120 0.000 0.000 0.247 93 V C 2.041 178.108 176.094 -0.045 0.000 1.051 93 V CA 2.044 64.352 62.300 0.012 0.000 1.036 93 V CB -0.820 30.993 31.823 -0.018 0.000 0.654 93 V HN 0.823 nan 8.190 nan 0.000 0.451 94 A N 0.184 122.890 122.820 -0.189 0.000 2.363 94 A HA 0.404 4.724 4.320 0.000 0.000 0.270 94 A C 1.541 178.903 177.584 -0.370 0.000 1.121 94 A CA 0.388 52.200 52.037 -0.376 0.000 0.800 94 A CB 0.633 19.107 19.000 -0.876 0.000 1.052 94 A HN 0.494 nan 8.150 nan 0.000 0.493 95 S N 1.739 117.321 115.700 -0.197 0.000 2.423 95 S HA -0.174 4.296 4.470 0.000 0.000 0.231 95 S C 1.283 175.860 174.600 -0.039 0.000 1.014 95 S CA 1.624 59.784 58.200 -0.067 0.000 0.965 95 S CB -0.755 62.455 63.200 0.016 0.000 0.785 95 S HN 1.121 nan 8.310 nan 0.000 0.495 96 F N 1.235 121.216 119.950 0.052 0.000 2.748 96 F HA 0.477 5.004 4.527 0.001 0.000 0.299 96 F C 0.491 176.330 175.800 0.066 0.000 1.154 96 F CA -0.968 57.059 58.000 0.046 0.000 1.446 96 F CB -0.812 38.209 39.000 0.036 0.000 1.112 96 F HN 0.039 nan 8.300 nan 0.000 0.584 97 L N 1.458 122.579 121.223 -0.170 0.000 2.436 97 L HA 0.171 4.511 4.340 0.000 0.000 0.265 97 L C 0.782 177.698 176.870 0.077 0.000 1.168 97 L CA -0.424 54.409 54.840 -0.013 0.000 0.815 97 L CB 0.521 42.508 42.059 -0.121 0.000 1.109 97 L HN 0.175 nan 8.230 nan 0.000 0.462 98 Q N 2.149 122.030 119.800 0.135 0.000 2.361 98 Q HA 0.092 4.433 4.340 0.000 0.000 0.276 98 Q C -1.025 175.063 176.000 0.147 0.000 1.022 98 Q CA 0.436 56.334 55.803 0.159 0.000 0.898 98 Q CB 0.697 29.578 28.738 0.239 0.000 1.246 98 Q HN 0.451 nan 8.270 nan 0.000 0.410 99 K N 1.195 121.585 120.400 -0.016 0.000 2.281 99 K HA 0.855 5.176 4.320 0.000 0.000 0.242 99 K C -0.446 175.812 176.600 -0.570 0.000 0.971 99 K CA -0.609 55.507 56.287 -0.286 0.000 0.834 99 K CB 2.101 34.526 32.500 -0.125 0.000 1.181 99 K HN 0.814 nan 8.250 nan 0.000 0.435 100 G N 0.478 108.646 108.800 -1.053 0.000 2.325 100 G HA2 0.147 4.107 3.960 0.000 0.000 0.295 100 G HA3 0.147 4.107 3.960 0.000 0.000 0.295 100 G C -1.877 172.797 174.900 -0.376 0.000 1.274 100 G CA -0.799 43.960 45.100 -0.568 0.000 0.857 100 G HN 0.590 nan 8.290 nan 0.000 0.499 101 N N 0.538 119.258 118.700 0.033 0.000 2.558 101 N HA 0.400 5.140 4.740 0.000 0.000 0.285 101 N C -1.993 173.672 175.510 0.258 0.000 1.112 101 N CA -0.482 52.664 53.050 0.160 0.000 0.857 101 N CB 1.471 40.010 38.487 0.086 0.000 1.376 101 N HN 0.327 nan 8.380 nan 0.000 0.526 102 D N 1.418 122.030 120.400 0.352 0.000 2.342 102 D HA 0.238 4.879 4.640 0.000 0.000 0.243 102 D C -0.686 175.752 176.300 0.231 0.000 1.019 102 D CA -0.175 53.995 54.000 0.284 0.000 0.864 102 D CB 1.644 42.663 40.800 0.365 0.000 1.315 102 D HN 0.412 nan 8.370 nan 0.000 0.468 103 D N 0.373 120.835 120.400 0.103 0.000 2.478 103 D HA 0.013 4.653 4.640 0.000 0.000 0.234 103 D C -0.147 176.257 176.300 0.172 0.000 1.154 103 D CA 0.866 54.927 54.000 0.102 0.000 0.874 103 D CB 0.301 40.940 40.800 -0.270 0.000 1.198 103 D HN 0.339 nan 8.370 nan 0.000 0.455 104 H N 1.269 120.541 119.070 0.337 0.000 3.078 104 H HA 0.297 4.853 4.556 0.000 0.000 0.319 104 H C -1.465 174.226 175.328 0.605 0.000 0.995 104 H CA -0.763 55.523 56.048 0.398 0.000 1.417 104 H CB 0.343 30.456 29.762 0.585 0.000 1.598 104 H HN 0.201 nan 8.280 nan 0.000 0.515 105 W N 5.944 127.219 121.300 -0.041 0.000 2.529 105 W HA 0.365 5.025 4.660 0.001 0.000 0.321 105 W C -0.861 175.542 176.519 -0.194 0.000 1.047 105 W CA -1.239 56.089 57.345 -0.028 0.000 1.216 105 W CB 1.071 30.579 29.460 0.081 0.000 1.357 105 W HN 0.442 nan 8.180 nan 0.000 0.489 106 I N 6.055 126.550 120.570 -0.124 0.000 2.269 106 I HA 0.006 4.176 4.170 0.000 0.000 0.293 106 I C 1.138 177.146 176.117 -0.182 0.000 1.106 106 I CA -0.569 60.522 61.300 -0.349 0.000 1.248 106 I CB 0.035 37.477 38.000 -0.929 0.000 1.444 106 I HN 0.344 nan 8.210 nan 0.000 0.497 107 I N 3.182 123.721 120.570 -0.051 0.000 2.252 107 I HA -0.085 4.085 4.170 0.000 0.000 0.245 107 I C 0.821 176.911 176.117 -0.046 0.000 1.102 107 I CA 1.418 62.709 61.300 -0.015 0.000 1.385 107 I CB -0.501 37.503 38.000 0.006 0.000 1.064 107 I HN 0.535 nan 8.210 nan 0.000 0.414 108 D N -1.426 118.941 120.400 -0.055 0.000 2.648 108 D HA 0.416 5.056 4.640 0.000 0.000 0.244 108 D C -1.031 175.126 176.300 -0.239 0.000 1.244 108 D CA -0.185 53.781 54.000 -0.058 0.000 0.772 108 D CB 2.055 42.918 40.800 0.105 0.000 1.379 108 D HN -0.030 nan 8.370 nan 0.000 0.428 109 T N 0.151 114.436 114.554 -0.449 0.000 2.977 109 T HA 0.324 4.675 4.350 0.000 0.000 0.345 109 T C -1.136 173.073 174.700 -0.819 0.000 1.562 109 T CA -0.389 61.183 62.100 -0.879 0.000 1.090 109 T CB 1.026 69.575 68.868 -0.532 0.000 1.383 109 T HN 0.402 nan 8.240 nan 0.000 0.484 110 D N 1.693 121.541 120.400 -0.919 0.000 2.369 110 D HA 0.096 4.736 4.640 0.000 0.000 0.211 110 D C 0.698 177.003 176.300 0.009 0.000 1.077 110 D CA 0.103 53.931 54.000 -0.286 0.000 0.842 110 D CB -0.240 40.557 40.800 -0.006 0.000 0.947 110 D HN 0.707 nan 8.370 nan 0.000 0.509 111 Y N 0.121 120.516 120.300 0.159 0.000 4.167 111 Y HA -0.331 4.219 4.550 0.001 0.000 0.343 111 Y C 1.659 177.626 175.900 0.112 0.000 1.160 111 Y CA 1.473 59.732 58.100 0.266 0.000 1.963 111 Y CB -1.589 36.959 38.460 0.148 0.000 0.922 111 Y HN 0.410 nan 8.280 nan 0.000 0.443 112 E N 0.014 120.347 120.200 0.222 0.000 2.413 112 E HA 0.098 4.448 4.350 0.000 0.000 0.203 112 E C 1.587 178.258 176.600 0.119 0.000 0.957 112 E CA 1.320 57.779 56.400 0.100 0.000 0.950 112 E CB 0.376 30.139 29.700 0.106 0.000 0.957 112 E HN 0.577 nan 8.360 nan 0.000 0.497 113 T N -1.510 113.200 114.554 0.261 0.000 3.254 113 T HA 0.198 4.548 4.350 0.000 0.000 0.267 113 T C 0.176 175.294 174.700 0.695 0.000 0.946 113 T CA -0.100 62.234 62.100 0.391 0.000 0.991 113 T CB -0.199 68.905 68.868 0.393 0.000 1.205 113 T HN 0.216 nan 8.240 nan 0.000 0.494 114 F N 1.308 121.548 119.950 0.482 0.000 2.629 114 F HA 0.952 5.480 4.527 0.001 0.000 0.316 114 F C -1.133 174.833 175.800 0.277 0.000 1.081 114 F CA -1.576 56.713 58.000 0.483 0.000 0.954 114 F CB 1.433 40.428 39.000 -0.008 0.000 1.337 114 F HN 0.301 nan 8.300 nan 0.000 0.474 115 A N 1.263 124.137 122.820 0.089 0.000 2.520 115 A HA 0.740 5.060 4.320 0.000 0.000 0.298 115 A C -2.154 175.534 177.584 0.172 0.000 1.051 115 A CA -0.798 51.127 52.037 -0.187 0.000 0.690 115 A CB 1.652 20.348 19.000 -0.506 0.000 1.281 115 A HN 0.933 nan 8.150 nan 0.000 0.402 116 V N 3.075 123.063 119.914 0.122 0.000 2.409 116 V HA 0.509 4.629 4.120 0.000 0.000 0.291 116 V C -0.091 176.064 176.094 0.103 0.000 1.020 116 V CA -0.514 61.874 62.300 0.147 0.000 0.848 116 V CB 1.420 33.319 31.823 0.127 0.000 0.990 116 V HN 0.933 nan 8.190 nan 0.000 0.430 117 Q N 3.887 123.785 119.800 0.164 0.000 2.248 117 Q HA 0.513 4.854 4.340 0.000 0.000 0.263 117 Q C -2.113 173.986 176.000 0.165 0.000 1.007 117 Q CA -0.565 55.309 55.803 0.118 0.000 0.877 117 Q CB 2.618 31.493 28.738 0.227 0.000 1.315 117 Q HN 0.711 nan 8.270 nan 0.000 0.454 118 Y N -0.087 120.153 120.300 -0.099 0.000 2.544 118 Y HA 0.479 5.029 4.550 0.000 0.000 0.342 118 Y C -1.668 173.982 175.900 -0.416 0.000 1.062 118 Y CA -0.491 57.492 58.100 -0.195 0.000 1.023 118 Y CB 2.174 40.584 38.460 -0.082 0.000 1.308 118 Y HN 0.575 nan 8.280 nan 0.000 0.457 119 S N 4.381 119.291 115.700 -1.317 0.000 2.677 119 S HA 0.453 4.923 4.470 0.000 0.000 0.283 119 S C -1.765 171.997 174.600 -1.396 0.000 1.159 119 S CA -0.535 56.887 58.200 -1.296 0.000 1.001 119 S CB 0.558 62.972 63.200 -1.310 0.000 1.032 119 S HN 0.905 nan 8.310 nan 0.000 0.487 120 c N 6.170 124.105 118.600 -1.107 0.000 2.273 120 c HA 0.567 5.138 4.570 0.000 0.000 0.328 120 c C 1.448 175.319 174.090 -0.364 0.000 1.275 120 c CA -0.460 55.487 56.329 -0.636 0.000 1.704 120 c CB -0.504 41.779 42.510 -0.379 0.000 2.326 120 c HN 1.119 nan 8.230 nan 0.000 0.517 121 R N 2.381 122.743 120.500 -0.230 0.000 2.276 121 R HA 0.270 4.610 4.340 0.000 0.000 0.196 121 R C -0.562 175.702 176.300 -0.059 0.000 0.961 121 R CA 0.308 56.353 56.100 -0.091 0.000 1.024 121 R CB 0.201 30.492 30.300 -0.015 0.000 0.940 121 R HN 0.603 nan 8.270 nan 0.000 0.480 122 L N 0.562 121.739 121.223 -0.076 0.000 2.676 122 L HA 0.311 4.651 4.340 0.000 0.000 0.262 122 L C -1.539 175.303 176.870 -0.046 0.000 0.932 122 L CA -0.363 54.451 54.840 -0.044 0.000 0.932 122 L CB 1.643 43.685 42.059 -0.029 0.000 1.355 122 L HN -0.141 nan 8.230 nan 0.000 0.421 123 L N 4.647 125.850 121.223 -0.034 0.000 2.349 123 L HA 0.412 4.752 4.340 0.000 0.000 0.275 123 L C 0.481 177.339 176.870 -0.020 0.000 1.115 123 L CA -0.486 54.337 54.840 -0.029 0.000 0.820 123 L CB 0.736 42.781 42.059 -0.023 0.000 1.135 123 L HN 0.665 nan 8.230 nan 0.000 0.445 124 N N 1.899 120.588 118.700 -0.019 0.000 2.399 124 N HA 0.118 4.858 4.740 0.000 0.000 0.250 124 N C 1.099 176.601 175.510 -0.013 0.000 1.272 124 N CA -0.241 52.801 53.050 -0.014 0.000 0.928 124 N CB 1.113 39.593 38.487 -0.011 0.000 1.158 124 N HN 0.541 nan 8.380 nan 0.000 0.463 125 L N 0.250 121.467 121.223 -0.010 0.000 2.265 125 L HA -0.184 4.157 4.340 0.000 0.000 0.215 125 L C 1.171 178.035 176.870 -0.010 0.000 1.117 125 L CA 1.108 55.943 54.840 -0.008 0.000 0.782 125 L CB -0.385 41.671 42.059 -0.006 0.000 0.914 125 L HN 0.575 nan 8.230 nan 0.000 0.441 126 D N -1.046 119.347 120.400 -0.011 0.000 2.328 126 D HA 0.069 4.709 4.640 0.000 0.000 0.221 126 D C 1.432 177.719 176.300 -0.022 0.000 1.072 126 D CA 0.699 54.691 54.000 -0.013 0.000 0.850 126 D CB 0.322 41.116 40.800 -0.009 0.000 0.922 126 D HN 0.233 nan 8.370 nan 0.000 0.516 127 G N 0.066 108.850 108.800 -0.027 0.000 2.217 127 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 127 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 127 G C 0.610 175.470 174.900 -0.067 0.000 0.990 127 G CA 0.487 45.560 45.100 -0.045 0.000 0.627 127 G HN 0.786 nan 8.290 nan 0.000 0.522 128 T N -1.918 112.610 114.554 -0.044 0.000 2.788 128 T HA 0.475 4.826 4.350 0.000 0.000 0.287 128 T C 0.860 175.551 174.700 -0.014 0.000 1.007 128 T CA 0.080 62.161 62.100 -0.031 0.000 1.005 128 T CB 1.735 70.607 68.868 0.007 0.000 1.012 128 T HN 1.028 nan 8.240 nan 0.000 0.530 129 c N 1.318 119.935 118.600 0.029 0.000 2.435 129 c HA 0.692 5.262 4.570 0.000 0.000 0.375 129 c C 1.666 175.760 174.090 0.006 0.000 1.281 129 c CA 0.029 56.373 56.329 0.024 0.000 1.963 129 c CB -0.919 41.652 42.510 0.101 0.000 2.490 129 c HN 1.035 nan 8.230 nan 0.000 0.557 130 A N 3.110 125.918 122.820 -0.020 0.000 2.132 130 A HA 0.214 4.535 4.320 0.000 0.000 0.213 130 A C 0.362 177.922 177.584 -0.040 0.000 1.154 130 A CA 0.847 52.870 52.037 -0.024 0.000 0.753 130 A CB -0.043 18.944 19.000 -0.022 0.000 0.826 130 A HN 0.874 nan 8.150 nan 0.000 0.469 131 D N -0.439 119.924 120.400 -0.060 0.000 2.354 131 D HA 0.380 5.020 4.640 0.000 0.000 0.230 131 D C -0.828 175.390 176.300 -0.137 0.000 1.361 131 D CA 0.155 54.105 54.000 -0.083 0.000 0.992 131 D CB 0.969 41.732 40.800 -0.062 0.000 1.409 131 D HN 0.159 nan 8.370 nan 0.000 0.573 132 S N 1.745 117.343 115.700 -0.169 0.000 2.638 132 S HA 0.904 5.374 4.470 0.000 0.000 0.302 132 S C -0.732 173.702 174.600 -0.278 0.000 1.096 132 S CA -0.799 57.218 58.200 -0.305 0.000 0.953 132 S CB 1.534 64.595 63.200 -0.231 0.000 1.107 132 S HN 0.460 nan 8.310 nan 0.000 0.503 133 Y N -1.564 118.451 120.300 -0.475 0.000 2.609 133 Y HA 0.877 5.428 4.550 0.000 0.000 0.342 133 Y C -0.565 175.113 175.900 -0.369 0.000 1.058 133 Y CA -0.981 56.819 58.100 -0.500 0.000 1.055 133 Y CB 1.441 39.516 38.460 -0.641 0.000 1.292 133 Y HN 0.875 nan 8.280 nan 0.000 0.476 134 S N 1.312 116.902 115.700 -0.183 0.000 2.543 134 S HA 0.683 5.153 4.470 0.000 0.000 0.273 134 S C -2.184 172.360 174.600 -0.093 0.000 1.152 134 S CA -0.589 57.586 58.200 -0.041 0.000 0.910 134 S CB 0.495 63.758 63.200 0.105 0.000 1.105 134 S HN 0.558 nan 8.310 nan 0.000 0.465 135 F N 2.610 122.639 119.950 0.132 0.000 2.480 135 F HA 0.621 5.148 4.527 0.000 0.000 0.329 135 F C 0.056 175.767 175.800 -0.148 0.000 1.091 135 F CA -0.671 57.265 58.000 -0.107 0.000 0.972 135 F CB 2.067 40.676 39.000 -0.651 0.000 1.150 135 F HN 0.323 nan 8.300 nan 0.000 0.467 136 V N 4.438 124.414 119.914 0.102 0.000 2.350 136 V HA 0.339 4.459 4.120 0.000 0.000 0.276 136 V C -0.581 175.597 176.094 0.138 0.000 1.028 136 V CA -0.679 61.702 62.300 0.134 0.000 0.860 136 V CB 0.544 32.471 31.823 0.174 0.000 0.990 136 V HN 0.445 nan 8.190 nan 0.000 0.453 137 F N 2.728 122.921 119.950 0.406 0.000 2.470 137 F HA 0.850 5.377 4.527 0.001 0.000 0.329 137 F C 0.479 176.684 175.800 0.675 0.000 1.072 137 F CA -0.601 57.661 58.000 0.436 0.000 0.989 137 F CB 1.895 41.014 39.000 0.199 0.000 1.193 137 F HN 0.537 nan 8.300 nan 0.000 0.481 138 A N 2.072 125.422 122.820 0.884 0.000 2.435 138 A HA 0.669 4.990 4.320 0.000 0.000 0.304 138 A C 0.583 178.510 177.584 0.571 0.000 1.064 138 A CA -0.760 51.716 52.037 0.731 0.000 0.727 138 A CB 1.554 20.660 19.000 0.176 0.000 1.284 138 A HN 0.691 nan 8.150 nan 0.000 0.415 139 R N 0.438 121.105 120.500 0.279 0.000 2.148 139 R HA 0.020 4.360 4.340 0.000 0.000 0.223 139 R C -0.419 175.972 176.300 0.152 0.000 1.088 139 R CA 0.895 56.970 56.100 -0.040 0.000 0.985 139 R CB -0.025 30.143 30.300 -0.219 0.000 0.880 139 R HN 0.763 nan 8.270 nan 0.000 0.451 140 D N 0.639 121.097 120.400 0.097 0.000 2.408 140 D HA 0.149 4.790 4.640 0.000 0.000 0.243 140 D C -1.956 174.204 176.300 -0.232 0.000 1.075 140 D CA -2.272 51.685 54.000 -0.071 0.000 0.832 140 D CB 2.237 43.011 40.800 -0.042 0.000 1.162 140 D HN -0.096 nan 8.370 nan 0.000 0.515 141 P HA 0.034 nan 4.420 nan 0.000 0.252 141 P C -0.025 177.049 177.300 -0.377 0.000 1.265 141 P CA -0.071 62.652 63.100 -0.628 0.000 0.775 141 P CB 0.234 31.252 31.700 -1.137 0.000 1.128 142 S N 0.065 115.604 115.700 -0.268 0.000 2.634 142 S HA 0.353 4.823 4.470 0.000 0.000 0.261 142 S C 1.875 176.341 174.600 -0.224 0.000 1.271 142 S CA -0.063 58.025 58.200 -0.188 0.000 0.985 142 S CB 0.105 63.228 63.200 -0.127 0.000 0.968 142 S HN 0.165 nan 8.310 nan 0.000 0.568 143 G N -0.276 108.430 108.800 -0.157 0.000 2.916 143 G HA2 0.072 4.032 3.960 0.000 0.000 0.205 143 G HA3 0.072 4.032 3.960 0.000 0.000 0.205 143 G C 0.119 174.963 174.900 -0.092 0.000 1.163 143 G CA -0.210 44.808 45.100 -0.136 0.000 0.821 143 G HN 0.474 nan 8.290 nan 0.000 0.515 144 F N 1.292 121.257 119.950 0.025 0.000 2.684 144 F HA 0.025 4.552 4.527 0.000 0.000 0.334 144 F C 1.823 177.624 175.800 0.002 0.000 1.170 144 F CA 0.334 58.347 58.000 0.021 0.000 1.376 144 F CB 0.296 39.299 39.000 0.006 0.000 1.056 144 F HN 0.141 nan 8.300 nan 0.000 0.632 145 S N 2.130 117.955 115.700 0.208 0.000 3.332 145 S HA -0.117 4.354 4.470 0.000 0.000 0.398 145 S C -1.692 172.948 174.600 0.067 0.000 1.174 145 S CA -1.002 57.264 58.200 0.110 0.000 0.953 145 S CB 0.295 63.542 63.200 0.080 0.000 0.664 145 S HN 0.389 nan 8.310 nan 0.000 0.491 146 P HA -0.156 nan 4.420 nan 0.000 0.216 146 P C 1.479 178.755 177.300 -0.041 0.000 1.154 146 P CA 1.691 64.791 63.100 -0.000 0.000 0.865 146 P CB 0.030 31.730 31.700 -0.000 0.000 0.789 147 E N -0.678 119.497 120.200 -0.042 0.000 2.031 147 E HA -0.122 4.229 4.350 0.000 0.000 0.193 147 E C 2.004 178.514 176.600 -0.149 0.000 0.994 147 E CA 1.250 57.608 56.400 -0.070 0.000 0.800 147 E CB -0.595 29.082 29.700 -0.038 0.000 0.752 147 E HN 0.033 nan 8.360 nan 0.000 0.447 148 V N 1.402 121.206 119.914 -0.184 0.000 2.427 148 V HA -0.264 3.856 4.120 0.000 0.000 0.248 148 V C 2.270 178.053 176.094 -0.519 0.000 1.051 148 V CA 1.641 63.682 62.300 -0.432 0.000 1.048 148 V CB -0.489 31.054 31.823 -0.466 0.000 0.666 148 V HN 0.263 nan 8.190 nan 0.000 0.456 149 Q N -0.200 119.433 119.800 -0.279 0.000 2.096 149 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 149 Q C 2.385 178.246 176.000 -0.231 0.000 0.982 149 Q CA 1.817 57.490 55.803 -0.215 0.000 0.850 149 Q CB -0.233 28.475 28.738 -0.050 0.000 0.901 149 Q HN 0.568 nan 8.270 nan 0.000 0.422 150 K N 0.382 120.668 120.400 -0.191 0.000 2.032 150 K HA -0.188 4.133 4.320 0.000 0.000 0.209 150 K C 1.984 178.456 176.600 -0.212 0.000 1.048 150 K CA 1.235 57.424 56.287 -0.163 0.000 0.927 150 K CB 0.024 32.451 32.500 -0.121 0.000 0.712 150 K HN 0.123 nan 8.250 nan 0.000 0.441 151 I N 0.875 121.266 120.570 -0.298 0.000 2.202 151 I HA -0.219 3.952 4.170 0.000 0.000 0.242 151 I C 2.366 178.260 176.117 -0.373 0.000 1.091 151 I CA 1.049 62.151 61.300 -0.329 0.000 1.368 151 I CB -1.074 36.659 38.000 -0.445 0.000 1.058 151 I HN 0.014 nan 8.210 nan 0.000 0.410 152 V N 0.875 120.473 119.914 -0.526 0.000 2.332 152 V HA -0.285 3.836 4.120 0.000 0.000 0.248 152 V C 2.745 178.673 176.094 -0.277 0.000 1.055 152 V CA 1.801 63.855 62.300 -0.410 0.000 1.038 152 V CB -0.817 30.734 31.823 -0.453 0.000 0.651 152 V HN 0.360 nan 8.190 nan 0.000 0.450 153 R N -0.571 119.785 120.500 -0.241 0.000 2.091 153 R HA -0.241 4.100 4.340 0.000 0.000 0.238 153 R C 2.486 178.697 176.300 -0.148 0.000 1.136 153 R CA 2.009 58.002 56.100 -0.179 0.000 0.959 153 R CB -0.262 29.958 30.300 -0.134 0.000 0.856 153 R HN 0.608 nan 8.270 nan 0.000 0.437 154 Q N -0.227 119.487 119.800 -0.144 0.000 2.084 154 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 154 Q C 1.847 177.775 176.000 -0.119 0.000 0.978 154 Q CA 1.338 57.073 55.803 -0.114 0.000 0.844 154 Q CB 0.167 28.845 28.738 -0.101 0.000 0.898 154 Q HN 0.126 nan 8.270 nan 0.000 0.426 155 R N 0.349 120.770 120.500 -0.132 0.000 2.075 155 R HA -0.110 4.230 4.340 0.000 0.000 0.232 155 R C 2.139 178.347 176.300 -0.154 0.000 1.126 155 R CA 1.465 57.489 56.100 -0.127 0.000 0.963 155 R CB -0.711 29.540 30.300 -0.081 0.000 0.858 155 R HN 0.503 nan 8.270 nan 0.000 0.435 156 Q N 0.363 120.074 119.800 -0.149 0.000 2.096 156 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 156 Q C 1.893 177.848 176.000 -0.075 0.000 0.982 156 Q CA 1.200 56.947 55.803 -0.094 0.000 0.850 156 Q CB -0.034 28.602 28.738 -0.169 0.000 0.901 156 Q HN 0.290 nan 8.270 nan 0.000 0.422 157 E N 0.667 120.809 120.200 -0.097 0.000 2.152 157 E HA -0.182 4.168 4.350 0.000 0.000 0.192 157 E C 1.814 178.333 176.600 -0.135 0.000 0.983 157 E CA 0.620 56.968 56.400 -0.086 0.000 0.818 157 E CB 0.038 29.696 29.700 -0.070 0.000 0.758 157 E HN 0.417 nan 8.360 nan 0.000 0.467 158 E N 0.731 120.821 120.200 -0.184 0.000 2.118 158 E HA -0.179 4.171 4.350 0.000 0.000 0.195 158 E C 1.668 177.927 176.600 -0.568 0.000 0.992 158 E CA 0.776 57.015 56.400 -0.268 0.000 0.804 158 E CB -0.048 29.497 29.700 -0.258 0.000 0.741 158 E HN 0.205 nan 8.360 nan 0.000 0.458 159 L N 0.560 121.388 121.223 -0.658 0.000 2.645 159 L HA 0.053 4.393 4.340 0.000 0.000 0.235 159 L C 0.526 177.121 176.870 -0.458 0.000 1.150 159 L CA -0.403 53.805 54.840 -1.054 0.000 0.911 159 L CB -0.343 41.280 42.059 -0.727 0.000 1.077 159 L HN 0.248 nan 8.230 nan 0.000 0.438 160 c N 0.534 119.020 118.600 -0.190 0.000 3.989 160 c HA -0.195 4.375 4.570 0.000 0.000 0.297 160 c C 1.473 175.559 174.090 -0.006 0.000 1.435 160 c CA 0.364 56.678 56.329 -0.025 0.000 2.040 160 c CB -2.663 39.893 42.510 0.077 0.000 1.308 160 c HN 0.567 nan 8.230 nan 0.000 0.704 161 L N -0.922 120.301 121.223 -0.001 0.000 3.135 161 L HA 0.301 4.642 4.340 0.000 0.000 0.279 161 L C 1.481 178.447 176.870 0.159 0.000 1.200 161 L CA 0.263 55.135 54.840 0.054 0.000 1.016 161 L CB -0.119 41.980 42.059 0.067 0.000 1.391 161 L HN 0.517 nan 8.230 nan 0.000 0.588 162 A N 0.669 123.547 122.820 0.096 0.000 2.561 162 A HA 0.190 4.510 4.320 0.000 0.000 0.234 162 A C 1.016 178.656 177.584 0.093 0.000 1.055 162 A CA 0.391 52.481 52.037 0.088 0.000 0.756 162 A CB -0.087 18.924 19.000 0.017 0.000 0.986 162 A HN 0.630 nan 8.150 nan 0.000 0.505 163 R N 0.066 120.633 120.500 0.112 0.000 3.989 163 R HA -0.191 4.149 4.340 0.000 0.000 0.377 163 R C 0.346 176.698 176.300 0.086 0.000 1.158 163 R CA 1.672 57.822 56.100 0.083 0.000 1.035 163 R CB -1.754 28.570 30.300 0.039 0.000 1.557 163 R HN 0.888 nan 8.270 nan 0.000 0.551 164 Q N -0.703 119.172 119.800 0.125 0.000 2.159 164 Q HA 0.185 4.525 4.340 0.000 0.000 0.217 164 Q C -0.730 175.210 176.000 -0.100 0.000 0.818 164 Q CA 0.018 55.810 55.803 -0.017 0.000 1.008 164 Q CB 0.643 29.313 28.738 -0.113 0.000 1.148 164 Q HN 0.228 nan 8.270 nan 0.000 0.491 165 Y N 0.226 120.510 120.300 -0.027 0.000 2.453 165 Y HA 0.461 5.011 4.550 0.000 0.000 0.326 165 Y C 0.192 176.085 175.900 -0.011 0.000 1.186 165 Y CA -0.863 57.222 58.100 -0.025 0.000 1.200 165 Y CB 1.080 39.534 38.460 -0.011 0.000 1.247 165 Y HN -0.126 nan 8.280 nan 0.000 0.482 166 R N 1.723 122.308 120.500 0.141 0.000 2.740 166 R HA 0.578 4.918 4.340 0.000 0.000 0.282 166 R C -1.476 174.894 176.300 0.117 0.000 0.969 166 R CA -0.718 55.439 56.100 0.094 0.000 0.918 166 R CB 1.037 31.363 30.300 0.044 0.000 1.175 166 R HN 0.752 nan 8.270 nan 0.000 0.464 167 L N 4.488 125.768 121.223 0.095 0.000 2.456 167 L HA 0.204 4.544 4.340 0.000 0.000 0.272 167 L C 0.021 176.942 176.870 0.086 0.000 1.189 167 L CA 0.155 55.053 54.840 0.096 0.000 0.846 167 L CB 0.513 42.617 42.059 0.075 0.000 1.111 167 L HN 0.528 nan 8.230 nan 0.000 0.475 168 I N 3.945 124.580 120.570 0.109 0.000 2.355 168 I HA 0.291 4.461 4.170 0.000 0.000 0.288 168 I C -2.067 174.057 176.117 0.012 0.000 0.999 168 I CA -2.015 59.319 61.300 0.057 0.000 1.163 168 I CB 1.539 39.597 38.000 0.097 0.000 1.316 168 I HN 0.347 nan 8.210 nan 0.000 0.454 169 P HA 0.196 nan 4.420 nan 0.000 0.272 169 P C -1.237 175.940 177.300 -0.205 0.000 1.223 169 P CA -0.092 62.993 63.100 -0.026 0.000 0.784 169 P CB 0.369 32.052 31.700 -0.029 0.000 0.923 170 H N 0.939 120.038 119.070 0.049 0.000 2.727 170 H HA 0.433 4.990 4.556 0.000 0.000 0.330 170 H C -0.106 175.251 175.328 0.049 0.000 0.986 170 H CA -0.414 55.673 56.048 0.064 0.000 1.251 170 H CB 0.628 30.432 29.762 0.069 0.000 1.493 170 H HN 0.355 nan 8.280 nan 0.000 0.515 171 N N 0.948 119.734 118.700 0.143 0.000 2.545 171 N HA 0.154 4.894 4.740 0.000 0.000 0.283 171 N C 0.641 176.220 175.510 0.115 0.000 1.596 171 N CA -0.099 53.016 53.050 0.108 0.000 0.862 171 N CB 0.465 38.996 38.487 0.075 0.000 1.422 171 N HN 0.762 nan 8.380 nan 0.000 0.489 172 G N 0.665 109.542 108.800 0.129 0.000 2.467 172 G HA2 -0.425 3.536 3.960 0.000 0.000 0.302 172 G HA3 -0.425 3.536 3.960 0.000 0.000 0.302 172 G C 0.474 175.442 174.900 0.113 0.000 0.930 172 G CA 0.967 46.135 45.100 0.114 0.000 1.008 172 G HN 0.629 nan 8.290 nan 0.000 0.512 173 Y N -1.178 119.132 120.300 0.016 0.000 2.384 173 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 173 Y C 2.614 178.516 175.900 0.003 0.000 1.152 173 Y CA 2.205 60.306 58.100 0.001 0.000 1.258 173 Y CB 0.084 38.538 38.460 -0.010 0.000 0.979 173 Y HN 0.461 nan 8.280 nan 0.000 0.549 174 c N -0.967 117.645 118.600 0.020 0.000 2.487 174 c HA 0.074 4.644 4.570 0.000 0.000 0.311 174 c C 0.963 175.039 174.090 -0.023 0.000 1.367 174 c CA -0.571 55.758 56.329 -0.001 0.000 1.865 174 c CB -0.805 41.754 42.510 0.082 0.000 2.277 174 c HN 0.347 nan 8.230 nan 0.000 0.521 175 D N 0.000 120.401 120.400 0.001 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 54.001 54.000 0.001 0.000 0.868 175 D CB 0.000 40.809 40.800 0.015 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683