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 1x1v_1_B DATA FIRST_RESID 2 DATA SEQUENCE NGAIKVGAWG GNGGSAFDMG PAYRIISVKI FSGDVVDAVD VTFTYYGKTE DATA SEQUENCE TRHFGGSGGT PHEIVLQEGE YLVGMKGEFG NYHGVVVVGK LGFSTNKKSY DATA SEQUENCE GPFGNTGGTP FSLPIAAGKI SGFFGRGGDF IDAIGVYLEP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.528 175.510 0.030 0.000 1.280 2 N CA 0.000 53.075 53.050 0.042 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 G N -0.053 108.767 108.800 0.033 0.000 3.026 3 G HA2 0.130 4.090 3.960 0.001 0.000 0.208 3 G HA3 0.130 4.090 3.960 0.001 0.000 0.208 3 G C 1.429 176.351 174.900 0.037 0.000 1.169 3 G CA 0.603 45.717 45.100 0.024 0.000 0.788 3 G HN 0.362 nan 8.290 nan 0.000 0.533 4 A N 0.886 123.750 122.820 0.073 0.000 2.214 4 A HA -0.026 4.294 4.320 0.001 0.000 0.221 4 A C 1.289 178.950 177.584 0.128 0.000 1.167 4 A CA 0.416 52.561 52.037 0.179 0.000 0.670 4 A CB -0.595 18.627 19.000 0.371 0.000 0.797 4 A HN 0.748 nan 8.150 nan 0.000 0.477 5 I N -1.298 119.283 120.570 0.018 0.000 6.340 5 I HA -0.248 3.922 4.170 0.001 0.000 0.126 5 I C -0.252 175.803 176.117 -0.103 0.000 1.427 5 I CA 0.768 62.050 61.300 -0.031 0.000 2.506 5 I CB -0.769 37.234 38.000 0.005 0.000 2.696 5 I HN 0.384 nan 8.210 nan 0.000 0.291 6 K N 5.630 125.891 120.400 -0.232 0.000 2.274 6 K HA 0.728 5.048 4.320 0.001 0.000 0.262 6 K C -0.710 175.806 176.600 -0.139 0.000 0.961 6 K CA -0.738 55.325 56.287 -0.373 0.000 0.833 6 K CB 2.987 34.992 32.500 -0.825 0.000 1.102 6 K HN 0.213 nan 8.250 nan 0.000 0.436 7 V N 2.903 122.829 119.914 0.020 0.000 2.444 7 V HA 0.625 4.746 4.120 0.001 0.000 0.294 7 V C 0.470 176.466 176.094 -0.163 0.000 1.022 7 V CA 0.679 62.966 62.300 -0.021 0.000 0.850 7 V CB 0.994 32.867 31.823 0.083 0.000 0.992 7 V HN 1.106 nan 8.190 nan 0.000 0.426 8 G N 4.840 113.327 108.800 -0.522 0.000 2.826 8 G HA2 0.348 4.308 3.960 0.001 0.000 0.233 8 G HA3 0.348 4.308 3.960 0.001 0.000 0.233 8 G C 0.380 174.855 174.900 -0.710 0.000 1.296 8 G CA -0.069 44.291 45.100 -1.235 0.000 1.001 8 G HN 2.428 nan 8.290 nan 0.000 0.576 9 A N -1.546 120.799 122.820 -0.792 0.000 1.478 9 A HA 0.062 4.383 4.320 0.001 0.000 0.209 9 A C -0.043 177.010 177.584 -0.883 0.000 1.187 9 A CA 1.643 53.287 52.037 -0.655 0.000 0.583 9 A CB -1.607 17.149 19.000 -0.406 0.000 1.272 9 A HN 1.916 nan 8.150 nan 0.000 0.177 10 W N 1.971 122.918 121.300 -0.589 0.000 2.532 10 W HA 0.574 5.235 4.660 0.001 0.000 0.321 10 W C 0.610 176.650 176.519 -0.798 0.000 1.037 10 W CA 0.447 57.298 57.345 -0.823 0.000 1.220 10 W CB 2.078 30.732 29.460 -1.343 0.000 1.361 10 W HN 1.956 nan 8.180 nan 0.000 0.468 11 G N 1.160 109.432 108.800 -0.879 0.000 2.278 11 G HA2 0.229 4.190 3.960 0.001 0.000 0.265 11 G HA3 0.229 4.190 3.960 0.001 0.000 0.265 11 G C -0.527 174.107 174.900 -0.442 0.000 1.329 11 G CA -0.427 44.288 45.100 -0.640 0.000 1.017 11 G HN 0.663 nan 8.290 nan 0.000 0.472 12 G N -1.104 107.603 108.800 -0.156 0.000 2.557 12 G HA2 0.483 4.443 3.960 0.001 0.000 0.292 12 G HA3 0.483 4.443 3.960 0.001 0.000 0.292 12 G C 0.433 175.292 174.900 -0.068 0.000 1.237 12 G CA 0.061 45.122 45.100 -0.066 0.000 0.978 12 G HN 0.605 nan 8.290 nan 0.000 0.498 13 N N -0.165 118.515 118.700 -0.033 0.000 2.280 13 N HA 0.071 4.812 4.740 0.001 0.000 0.192 13 N C 1.128 176.639 175.510 0.001 0.000 1.109 13 N CA 0.132 53.163 53.050 -0.032 0.000 0.855 13 N CB 0.906 39.376 38.487 -0.028 0.000 0.974 13 N HN 0.495 nan 8.380 nan 0.000 0.482 14 G N -0.361 108.456 108.800 0.029 0.000 2.621 14 G HA2 0.482 4.443 3.960 0.001 0.000 0.271 14 G HA3 0.482 4.443 3.960 0.001 0.000 0.271 14 G C 0.646 175.581 174.900 0.058 0.000 1.236 14 G CA 0.305 45.437 45.100 0.052 0.000 0.958 14 G HN 0.293 nan 8.290 nan 0.000 0.512 15 G N -1.159 107.681 108.800 0.067 0.000 2.697 15 G HA2 0.044 4.004 3.960 0.001 0.000 0.240 15 G HA3 0.044 4.004 3.960 0.001 0.000 0.240 15 G C 0.037 174.978 174.900 0.069 0.000 1.346 15 G CA 0.096 45.242 45.100 0.076 0.000 0.887 15 G HN 1.434 nan 8.290 nan 0.000 0.569 16 S N 0.072 115.829 115.700 0.095 0.000 2.475 16 S HA 0.752 5.223 4.470 0.001 0.000 0.298 16 S C 0.754 175.425 174.600 0.118 0.000 1.119 16 S CA 0.239 58.495 58.200 0.092 0.000 1.085 16 S CB 1.603 64.862 63.200 0.099 0.000 1.028 16 S HN 1.931 nan 8.310 nan 0.000 0.489 17 A N 2.541 125.397 122.820 0.061 0.000 2.531 17 A HA 0.505 4.825 4.320 0.001 0.000 0.236 17 A C -0.171 177.483 177.584 0.116 0.000 1.062 17 A CA 0.100 52.143 52.037 0.010 0.000 0.760 17 A CB -0.543 18.445 19.000 -0.020 0.000 0.995 17 A HN 0.826 nan 8.150 nan 0.000 0.501 18 F N -0.371 119.585 119.950 0.010 0.000 2.613 18 F HA 0.814 5.342 4.527 0.001 0.000 0.314 18 F C -0.867 174.911 175.800 -0.037 0.000 1.075 18 F CA -1.206 56.779 58.000 -0.024 0.000 0.945 18 F CB 2.115 41.038 39.000 -0.128 0.000 1.310 18 F HN 0.404 nan 8.300 nan 0.000 0.467 19 D N 3.351 123.903 120.400 0.254 0.000 2.419 19 D HA 0.182 4.823 4.640 0.001 0.000 0.219 19 D C -0.216 176.264 176.300 0.299 0.000 1.349 19 D CA -0.295 53.847 54.000 0.237 0.000 0.964 19 D CB 1.532 42.413 40.800 0.135 0.000 1.463 19 D HN 0.821 nan 8.370 nan 0.000 0.573 20 M N 1.528 121.336 119.600 0.346 0.000 2.556 20 M HA 0.439 4.919 4.480 0.001 0.000 0.245 20 M C 1.051 177.348 176.300 -0.006 0.000 1.128 20 M CA 0.657 56.119 55.300 0.270 0.000 1.069 20 M CB 0.303 33.119 32.600 0.360 0.000 1.469 20 M HN 0.333 nan 8.290 nan 0.000 0.494 21 G N 1.694 110.447 108.800 -0.079 0.000 2.855 21 G HA2 -0.165 3.795 3.960 0.001 0.000 0.352 21 G HA3 -0.165 3.795 3.960 0.001 0.000 0.352 21 G C -3.011 171.381 174.900 -0.846 0.000 1.415 21 G CA -0.584 44.190 45.100 -0.542 0.000 0.871 21 G HN 0.373 nan 8.290 nan 0.000 0.543 22 P HA 0.580 nan 4.420 nan 0.000 0.276 22 P C -0.157 177.024 177.300 -0.198 0.000 1.252 22 P CA 0.535 63.324 63.100 -0.517 0.000 0.802 22 P CB 1.411 32.903 31.700 -0.347 0.000 1.035 23 A N 0.767 123.525 122.820 -0.103 0.000 2.384 23 A HA 0.359 4.679 4.320 0.001 0.000 0.312 23 A C 0.466 178.121 177.584 0.118 0.000 1.113 23 A CA -0.616 51.475 52.037 0.091 0.000 0.779 23 A CB 0.368 19.438 19.000 0.116 0.000 1.307 23 A HN 0.597 nan 8.150 nan 0.000 0.436 24 Y N 0.690 121.021 120.300 0.050 0.000 2.181 24 Y HA 0.056 4.607 4.550 0.001 0.000 0.288 24 Y C 0.940 176.875 175.900 0.059 0.000 1.146 24 Y CA 2.022 60.118 58.100 -0.007 0.000 1.164 24 Y CB 0.200 38.624 38.460 -0.059 0.000 0.982 24 Y HN 0.522 nan 8.280 nan 0.000 0.515 25 R N 0.674 121.335 120.500 0.268 0.000 2.522 25 R HA 0.209 4.549 4.340 0.001 0.000 0.273 25 R C -1.804 174.654 176.300 0.263 0.000 1.133 25 R CA -0.656 55.572 56.100 0.213 0.000 0.969 25 R CB 1.152 31.609 30.300 0.262 0.000 1.235 25 R HN 0.023 nan 8.270 nan 0.000 0.433 26 I N 6.315 127.016 120.570 0.218 0.000 2.452 26 I HA 0.052 4.222 4.170 0.001 0.000 0.287 26 I C 1.796 178.015 176.117 0.171 0.000 1.079 26 I CA 0.285 61.723 61.300 0.230 0.000 1.387 26 I CB 0.490 38.611 38.000 0.201 0.000 1.404 26 I HN 0.659 nan 8.210 nan 0.000 0.522 27 I N 4.090 124.756 120.570 0.161 0.000 2.270 27 I HA -0.073 4.097 4.170 0.001 0.000 0.239 27 I C 0.903 177.039 176.117 0.032 0.000 1.080 27 I CA 0.840 62.191 61.300 0.084 0.000 1.383 27 I CB 0.049 38.089 38.000 0.066 0.000 1.097 27 I HN 0.719 nan 8.210 nan 0.000 0.420 28 S N -0.371 115.342 115.700 0.022 0.000 2.541 28 S HA 0.641 5.112 4.470 0.001 0.000 0.271 28 S C -0.988 173.569 174.600 -0.072 0.000 1.133 28 S CA -0.755 57.416 58.200 -0.048 0.000 0.876 28 S CB 2.318 65.477 63.200 -0.067 0.000 1.105 28 S HN -0.126 nan 8.310 nan 0.000 0.470 29 V N 2.211 122.027 119.914 -0.163 0.000 2.448 29 V HA 0.612 4.732 4.120 0.001 0.000 0.295 29 V C -0.314 175.640 176.094 -0.234 0.000 1.025 29 V CA -0.601 61.559 62.300 -0.233 0.000 0.859 29 V CB 1.672 33.252 31.823 -0.404 0.000 0.988 29 V HN 0.971 nan 8.190 nan 0.000 0.431 30 K N 4.838 125.128 120.400 -0.184 0.000 2.394 30 K HA 0.631 4.952 4.320 0.001 0.000 0.260 30 K C -1.461 175.057 176.600 -0.136 0.000 0.967 30 K CA -0.655 55.514 56.287 -0.197 0.000 0.855 30 K CB 1.173 33.583 32.500 -0.150 0.000 1.101 30 K HN 0.570 nan 8.250 nan 0.000 0.433 31 I N 5.318 125.755 120.570 -0.222 0.000 2.312 31 I HA 0.251 4.422 4.170 0.001 0.000 0.290 31 I C -0.541 175.484 176.117 -0.153 0.000 1.008 31 I CA -0.279 60.973 61.300 -0.080 0.000 1.226 31 I CB 0.544 38.517 38.000 -0.044 0.000 1.371 31 I HN 0.432 nan 8.210 nan 0.000 0.468 32 F N 4.595 124.549 119.950 0.007 0.000 2.420 32 F HA 0.509 5.037 4.527 0.001 0.000 0.352 32 F C 0.836 176.694 175.800 0.096 0.000 1.108 32 F CA 0.147 58.174 58.000 0.044 0.000 1.162 32 F CB 1.196 40.221 39.000 0.041 0.000 1.118 32 F HN 0.409 nan 8.300 nan 0.000 0.510 33 S N 1.971 117.813 115.700 0.237 0.000 2.543 33 S HA 0.771 5.241 4.470 0.001 0.000 0.271 33 S C -0.184 174.523 174.600 0.177 0.000 1.148 33 S CA -0.164 58.154 58.200 0.198 0.000 0.914 33 S CB 1.244 64.561 63.200 0.196 0.000 1.096 33 S HN 0.861 nan 8.310 nan 0.000 0.471 34 G N 2.331 111.201 108.800 0.116 0.000 3.259 34 G HA2 0.298 4.259 3.960 0.001 0.000 0.193 34 G HA3 0.298 4.259 3.960 0.001 0.000 0.193 34 G C -0.008 174.913 174.900 0.034 0.000 1.457 34 G CA 0.273 45.428 45.100 0.092 0.000 0.771 34 G HN 0.698 nan 8.290 nan 0.000 0.765 35 D N -0.699 119.694 120.400 -0.011 0.000 2.347 35 D HA 0.198 4.839 4.640 0.001 0.000 0.213 35 D C 0.733 176.898 176.300 -0.226 0.000 0.985 35 D CA 0.193 54.161 54.000 -0.052 0.000 0.879 35 D CB 0.668 41.495 40.800 0.046 0.000 0.919 35 D HN 0.220 nan 8.370 nan 0.000 0.526 36 V N -0.203 119.498 119.914 -0.355 0.000 3.158 36 V HA 0.332 4.452 4.120 0.001 0.000 0.311 36 V C -0.665 175.330 176.094 -0.165 0.000 1.181 36 V CA -1.216 60.815 62.300 -0.448 0.000 1.054 36 V CB 2.657 33.821 31.823 -1.100 0.000 1.085 36 V HN -0.110 nan 8.190 nan 0.000 0.446 37 V N 2.200 122.077 119.914 -0.062 0.000 2.389 37 V HA 0.181 4.301 4.120 0.001 0.000 0.264 37 V C 0.372 176.575 176.094 0.182 0.000 1.049 37 V CA 0.190 62.551 62.300 0.102 0.000 0.932 37 V CB 0.589 32.505 31.823 0.156 0.000 1.011 37 V HN 0.990 nan 8.190 nan 0.000 0.475 38 D N 3.205 123.759 120.400 0.256 0.000 2.183 38 D HA 0.375 5.016 4.640 0.001 0.000 0.205 38 D C 0.734 177.189 176.300 0.257 0.000 0.962 38 D CA 1.369 55.586 54.000 0.362 0.000 0.849 38 D CB 0.283 41.286 40.800 0.338 0.000 0.978 38 D HN 0.746 nan 8.370 nan 0.000 0.488 39 A N -0.683 122.287 122.820 0.251 0.000 2.567 39 A HA 0.566 4.886 4.320 0.001 0.000 0.291 39 A C -1.898 175.832 177.584 0.245 0.000 1.048 39 A CA -0.714 51.430 52.037 0.178 0.000 0.661 39 A CB 1.076 20.070 19.000 -0.010 0.000 1.288 39 A HN -0.096 nan 8.150 nan 0.000 0.424 40 V N 1.591 121.596 119.914 0.152 0.000 2.577 40 V HA 0.514 4.634 4.120 0.001 0.000 0.303 40 V C -1.359 174.735 176.094 -0.001 0.000 1.042 40 V CA -0.692 61.673 62.300 0.110 0.000 0.872 40 V CB 1.916 33.754 31.823 0.025 0.000 0.998 40 V HN 0.853 nan 8.190 nan 0.000 0.423 41 D N 2.709 123.106 120.400 -0.005 0.000 2.163 41 D HA 0.659 5.300 4.640 0.001 0.000 0.248 41 D C -0.615 175.574 176.300 -0.186 0.000 1.035 41 D CA -0.095 53.780 54.000 -0.208 0.000 0.872 41 D CB 2.268 42.961 40.800 -0.178 0.000 1.183 41 D HN 0.295 nan 8.370 nan 0.000 0.445 42 V N 1.502 121.302 119.914 -0.190 0.000 2.531 42 V HA 0.465 4.586 4.120 0.001 0.000 0.301 42 V C -0.012 176.145 176.094 0.106 0.000 1.034 42 V CA -0.901 61.398 62.300 -0.001 0.000 0.865 42 V CB 1.779 33.688 31.823 0.143 0.000 0.995 42 V HN 0.683 nan 8.190 nan 0.000 0.424 43 T N 2.603 117.213 114.554 0.093 0.000 2.771 43 T HA 0.855 5.206 4.350 0.001 0.000 0.281 43 T C -0.741 174.082 174.700 0.205 0.000 0.982 43 T CA -0.454 61.676 62.100 0.050 0.000 0.978 43 T CB 0.973 69.820 68.868 -0.034 0.000 0.930 43 T HN 0.686 nan 8.240 nan 0.000 0.447 44 F N -0.889 119.092 119.950 0.050 0.000 2.662 44 F HA 0.730 5.257 4.527 0.001 0.000 0.312 44 F C -0.305 175.566 175.800 0.118 0.000 1.113 44 F CA -1.352 56.708 58.000 0.100 0.000 0.951 44 F CB 1.010 40.093 39.000 0.139 0.000 1.344 44 F HN 0.538 nan 8.300 nan 0.000 0.462 45 T N -0.139 114.589 114.554 0.290 0.000 2.891 45 T HA 0.309 4.659 4.350 0.001 0.000 0.315 45 T C -0.309 174.601 174.700 0.349 0.000 1.054 45 T CA -0.349 61.859 62.100 0.181 0.000 0.958 45 T CB -0.350 68.600 68.868 0.137 0.000 1.008 45 T HN 0.756 nan 8.240 nan 0.000 0.521 46 Y N 2.954 123.378 120.300 0.206 0.000 2.360 46 Y HA 0.158 4.709 4.550 0.001 0.000 0.433 46 Y C 0.203 176.167 175.900 0.106 0.000 1.305 46 Y CA -0.887 57.374 58.100 0.268 0.000 1.980 46 Y CB 0.432 39.093 38.460 0.335 0.000 1.700 46 Y HN 0.536 nan 8.280 nan 0.000 0.700 47 Y N 1.844 121.747 120.300 -0.661 0.000 2.603 47 Y HA 0.191 4.742 4.550 0.001 0.000 0.341 47 Y C 1.012 176.737 175.900 -0.291 0.000 1.272 47 Y CA 0.593 58.373 58.100 -0.532 0.000 1.891 47 Y CB -0.050 37.973 38.460 -0.728 0.000 1.910 47 Y HN 0.784 nan 8.280 nan 0.000 0.432 48 G N 1.048 109.743 108.800 -0.175 0.000 2.299 48 G HA2 -0.300 3.661 3.960 0.001 0.000 0.237 48 G HA3 -0.300 3.661 3.960 0.001 0.000 0.237 48 G C 0.321 175.177 174.900 -0.074 0.000 1.027 48 G CA -0.252 44.769 45.100 -0.132 0.000 0.619 48 G HN 0.383 nan 8.290 nan 0.000 0.513 49 K N 1.575 121.962 120.400 -0.022 0.000 2.118 49 K HA 0.608 4.928 4.320 0.001 0.000 0.267 49 K C 0.402 176.988 176.600 -0.024 0.000 0.991 49 K CA 0.351 56.640 56.287 0.003 0.000 0.916 49 K CB 1.526 34.065 32.500 0.064 0.000 1.041 49 K HN 0.359 nan 8.250 nan 0.000 0.455 50 T N 0.069 114.584 114.554 -0.065 0.000 2.781 50 T HA 0.339 4.689 4.350 0.001 0.000 0.305 50 T C -0.277 174.293 174.700 -0.217 0.000 1.001 50 T CA -0.894 61.128 62.100 -0.130 0.000 0.950 50 T CB 0.286 69.106 68.868 -0.079 0.000 0.955 50 T HN 0.295 nan 8.240 nan 0.000 0.471 51 E N 2.446 122.372 120.200 -0.458 0.000 2.232 51 E HA 0.596 4.946 4.350 0.001 0.000 0.264 51 E C 0.009 176.263 176.600 -0.576 0.000 0.973 51 E CA -0.745 55.353 56.400 -0.503 0.000 0.849 51 E CB 2.032 31.385 29.700 -0.579 0.000 1.198 51 E HN 0.809 nan 8.360 nan 0.000 0.407 52 T N -1.169 113.197 114.554 -0.312 0.000 2.903 52 T HA 0.490 4.840 4.350 0.001 0.000 0.299 52 T C 0.240 174.817 174.700 -0.205 0.000 1.093 52 T CA -0.735 61.225 62.100 -0.233 0.000 1.002 52 T CB 1.875 70.594 68.868 -0.248 0.000 1.127 52 T HN 0.233 nan 8.240 nan 0.000 0.488 53 R N -0.036 120.266 120.500 -0.330 0.000 2.435 53 R HA 0.174 4.514 4.340 0.001 0.000 0.221 53 R C -0.188 175.664 176.300 -0.746 0.000 0.885 53 R CA 0.109 55.925 56.100 -0.473 0.000 1.018 53 R CB -0.332 29.683 30.300 -0.475 0.000 1.259 53 R HN 0.923 nan 8.270 nan 0.000 0.597 54 H N 0.141 118.807 119.070 -0.673 0.000 3.074 54 H HA -0.170 4.387 4.556 0.001 0.000 0.321 54 H C -0.729 174.216 175.328 -0.638 0.000 0.981 54 H CA 0.872 56.601 56.048 -0.532 0.000 1.019 54 H CB -2.008 27.552 29.762 -0.336 0.000 1.593 54 H HN 0.062 nan 8.280 nan 0.000 0.355 55 F N 0.366 120.174 119.950 -0.237 0.000 2.497 55 F HA 0.568 5.095 4.527 0.001 0.000 0.331 55 F C 1.501 177.136 175.800 -0.276 0.000 1.060 55 F CA 0.373 58.098 58.000 -0.459 0.000 0.989 55 F CB 1.869 40.244 39.000 -1.041 0.000 1.245 55 F HN 0.698 nan 8.300 nan 0.000 0.486 56 G N 0.609 109.411 108.800 0.004 0.000 2.512 56 G HA2 0.146 4.106 3.960 0.001 0.000 0.240 56 G HA3 0.146 4.106 3.960 0.001 0.000 0.240 56 G C -0.211 174.687 174.900 -0.005 0.000 1.246 56 G CA -0.530 44.605 45.100 0.058 0.000 0.919 56 G HN 1.235 nan 8.290 nan 0.000 0.577 57 G N -1.964 106.821 108.800 -0.025 0.000 2.932 57 G HA2 0.691 4.651 3.960 0.001 0.000 0.283 57 G HA3 0.691 4.651 3.960 0.001 0.000 0.283 57 G C 1.155 175.965 174.900 -0.150 0.000 1.336 57 G CA 1.130 46.171 45.100 -0.098 0.000 1.056 57 G HN 1.429 nan 8.290 nan 0.000 0.522 58 S N -0.620 114.988 115.700 -0.152 0.000 2.398 58 S HA 0.252 4.722 4.470 0.001 0.000 0.220 58 S C 1.416 175.911 174.600 -0.175 0.000 1.038 58 S CA 1.702 59.793 58.200 -0.182 0.000 1.080 58 S CB -0.887 62.248 63.200 -0.108 0.000 1.039 58 S HN 2.092 nan 8.310 nan 0.000 0.419 59 G N -0.422 108.375 108.800 -0.005 0.000 2.306 59 G HA2 0.348 4.309 3.960 0.001 0.000 0.262 59 G HA3 0.348 4.309 3.960 0.001 0.000 0.262 59 G C -0.034 174.992 174.900 0.210 0.000 1.263 59 G CA -0.188 44.996 45.100 0.140 0.000 1.088 59 G HN 0.803 nan 8.290 nan 0.000 0.489 60 G N -1.458 107.508 108.800 0.277 0.000 3.441 60 G HA2 0.606 4.567 3.960 0.001 0.000 0.195 60 G HA3 0.606 4.567 3.960 0.001 0.000 0.195 60 G C -0.056 174.976 174.900 0.221 0.000 1.633 60 G CA 0.934 46.165 45.100 0.218 0.000 0.895 60 G HN 1.275 nan 8.290 nan 0.000 0.654 61 T N 3.171 117.800 114.554 0.125 0.000 2.799 61 T HA 0.535 4.885 4.350 0.001 0.000 0.286 61 T C -2.523 172.007 174.700 -0.283 0.000 0.973 61 T CA -0.810 61.261 62.100 -0.048 0.000 1.035 61 T CB 2.012 70.840 68.868 -0.068 0.000 0.932 61 T HN 0.207 nan 8.240 nan 0.000 0.469 62 P HA 0.342 nan 4.420 nan 0.000 0.278 62 P C -1.141 175.639 177.300 -0.866 0.000 1.238 62 P CA -0.497 62.008 63.100 -0.992 0.000 0.794 62 P CB 0.524 31.571 31.700 -1.089 0.000 0.955 63 H N -0.887 117.801 119.070 -0.638 0.000 2.924 63 H HA 0.365 4.921 4.556 0.001 0.000 0.333 63 H C -0.442 174.577 175.328 -0.515 0.000 0.979 63 H CA -0.470 55.227 56.048 -0.586 0.000 1.326 63 H CB 1.477 30.614 29.762 -1.042 0.000 1.600 63 H HN 0.386 nan 8.280 nan 0.000 0.520 64 E N 3.764 123.819 120.200 -0.242 0.000 2.156 64 E HA 0.374 4.725 4.350 0.001 0.000 0.279 64 E C -0.683 175.799 176.600 -0.197 0.000 0.965 64 E CA -0.657 55.613 56.400 -0.217 0.000 0.789 64 E CB 0.972 30.568 29.700 -0.174 0.000 1.098 64 E HN 0.540 nan 8.360 nan 0.000 0.397 65 I N 5.223 125.618 120.570 -0.290 0.000 2.306 65 I HA 0.179 4.350 4.170 0.001 0.000 0.288 65 I C -0.685 175.258 176.117 -0.291 0.000 1.036 65 I CA -0.814 60.199 61.300 -0.480 0.000 1.221 65 I CB 1.312 38.894 38.000 -0.697 0.000 1.385 65 I HN 0.266 nan 8.210 nan 0.000 0.472 66 V N 7.639 127.444 119.914 -0.182 0.000 2.364 66 V HA 0.300 4.420 4.120 0.001 0.000 0.272 66 V C 0.384 176.441 176.094 -0.062 0.000 1.036 66 V CA -0.507 61.738 62.300 -0.091 0.000 0.880 66 V CB 1.091 32.889 31.823 -0.043 0.000 0.991 66 V HN 0.498 nan 8.190 nan 0.000 0.460 67 L N 5.425 126.614 121.223 -0.056 0.000 2.371 67 L HA 0.445 4.786 4.340 0.001 0.000 0.272 67 L C 0.269 177.117 176.870 -0.037 0.000 1.124 67 L CA -0.106 54.710 54.840 -0.040 0.000 0.816 67 L CB 0.869 42.907 42.059 -0.036 0.000 1.129 67 L HN 0.662 nan 8.230 nan 0.000 0.448 68 Q N 0.901 120.670 119.800 -0.051 0.000 2.333 68 Q HA 0.202 4.542 4.340 0.001 0.000 0.266 68 Q C 0.305 176.245 176.000 -0.099 0.000 1.053 68 Q CA -0.836 54.937 55.803 -0.050 0.000 0.890 68 Q CB 1.768 30.493 28.738 -0.022 0.000 1.337 68 Q HN 0.386 nan 8.270 nan 0.000 0.474 69 E N 0.388 120.537 120.200 -0.085 0.000 2.216 69 E HA -0.034 4.317 4.350 0.001 0.000 0.192 69 E C 1.350 177.828 176.600 -0.203 0.000 0.988 69 E CA 0.898 57.243 56.400 -0.092 0.000 0.834 69 E CB -0.039 29.648 29.700 -0.021 0.000 0.772 69 E HN 0.861 nan 8.360 nan 0.000 0.479 70 G N 0.292 108.967 108.800 -0.208 0.000 3.042 70 G HA2 -0.065 3.895 3.960 0.001 0.000 0.212 70 G HA3 -0.065 3.895 3.960 0.001 0.000 0.212 70 G C 0.445 175.043 174.900 -0.504 0.000 1.166 70 G CA -0.278 44.665 45.100 -0.262 0.000 0.767 70 G HN 0.098 nan 8.290 nan 0.000 0.546 71 E N 0.198 120.068 120.200 -0.550 0.000 2.134 71 E HA 0.513 4.864 4.350 0.001 0.000 0.278 71 E C -1.244 175.020 176.600 -0.561 0.000 0.959 71 E CA -0.687 55.472 56.400 -0.401 0.000 0.783 71 E CB 0.734 30.348 29.700 -0.143 0.000 1.095 71 E HN 0.300 nan 8.360 nan 0.000 0.399 72 Y N 2.362 122.698 120.300 0.061 0.000 2.536 72 Y HA 0.356 4.907 4.550 0.001 0.000 0.347 72 Y C -0.194 175.757 175.900 0.086 0.000 1.000 72 Y CA -1.254 56.881 58.100 0.058 0.000 1.051 72 Y CB 1.365 39.848 38.460 0.038 0.000 1.259 72 Y HN 0.349 nan 8.280 nan 0.000 0.468 73 L N 2.900 124.281 121.223 0.263 0.000 2.315 73 L HA 0.223 4.564 4.340 0.001 0.000 0.283 73 L C 0.582 177.578 176.870 0.210 0.000 1.089 73 L CA -0.343 54.636 54.840 0.231 0.000 0.833 73 L CB 0.471 42.664 42.059 0.223 0.000 1.170 73 L HN 0.675 nan 8.230 nan 0.000 0.442 74 V N -0.286 119.747 119.914 0.198 0.000 3.159 74 V HA 0.679 4.799 4.120 0.001 0.000 0.333 74 V C 0.371 176.542 176.094 0.129 0.000 1.424 74 V CA 0.068 62.456 62.300 0.147 0.000 1.125 74 V CB 0.264 32.163 31.823 0.126 0.000 1.075 74 V HN 0.714 nan 8.190 nan 0.000 0.482 75 G N 0.297 109.198 108.800 0.167 0.000 2.733 75 G HA2 0.595 4.556 3.960 0.001 0.000 0.297 75 G HA3 0.595 4.556 3.960 0.001 0.000 0.297 75 G C -1.722 173.251 174.900 0.122 0.000 1.452 75 G CA -0.539 44.627 45.100 0.108 0.000 0.940 75 G HN 0.242 nan 8.290 nan 0.000 0.547 76 M N 1.687 121.271 119.600 -0.026 0.000 2.324 76 M HA 0.599 5.080 4.480 0.001 0.000 0.288 76 M C -1.548 174.517 176.300 -0.391 0.000 1.097 76 M CA -0.713 54.447 55.300 -0.233 0.000 0.928 76 M CB 2.268 34.808 32.600 -0.100 0.000 1.648 76 M HN 0.496 nan 8.290 nan 0.000 0.460 77 K N 1.775 121.828 120.400 -0.579 0.000 2.444 77 K HA 0.955 5.275 4.320 0.001 0.000 0.252 77 K C -0.765 175.195 176.600 -1.066 0.000 0.993 77 K CA -0.726 55.066 56.287 -0.825 0.000 0.847 77 K CB 2.807 34.990 32.500 -0.527 0.000 1.340 77 K HN 0.918 nan 8.250 nan 0.000 0.446 78 G N 0.526 108.441 108.800 -1.475 0.000 2.341 78 G HA2 0.294 4.255 3.960 0.001 0.000 0.299 78 G HA3 0.294 4.255 3.960 0.001 0.000 0.299 78 G C -1.849 172.693 174.900 -0.597 0.000 1.274 78 G CA -0.655 43.897 45.100 -0.913 0.000 0.853 78 G HN 0.458 nan 8.290 nan 0.000 0.493 79 E N -0.767 119.399 120.200 -0.056 0.000 2.321 79 E HA 0.518 4.869 4.350 0.001 0.000 0.278 79 E C -1.621 175.122 176.600 0.238 0.000 0.902 79 E CA -0.698 55.729 56.400 0.044 0.000 0.758 79 E CB 2.687 32.331 29.700 -0.093 0.000 1.213 79 E HN 0.575 nan 8.360 nan 0.000 0.426 80 F N -0.427 119.633 119.950 0.183 0.000 2.532 80 F HA 0.921 5.448 4.527 0.001 0.000 0.321 80 F C 0.062 175.911 175.800 0.082 0.000 1.089 80 F CA -0.705 57.372 58.000 0.129 0.000 0.926 80 F CB 1.909 40.986 39.000 0.129 0.000 1.168 80 F HN 0.476 nan 8.300 nan 0.000 0.459 81 G N 1.501 110.419 108.800 0.198 0.000 2.649 81 G HA2 0.209 4.170 3.960 0.001 0.000 0.290 81 G HA3 0.209 4.170 3.960 0.001 0.000 0.290 81 G C -2.156 172.828 174.900 0.140 0.000 1.426 81 G CA -1.266 43.895 45.100 0.100 0.000 0.794 81 G HN 0.869 nan 8.290 nan 0.000 0.483 82 N N -0.587 118.173 118.700 0.100 0.000 2.513 82 N HA 0.216 4.957 4.740 0.001 0.000 0.268 82 N C -1.589 173.981 175.510 0.099 0.000 1.180 82 N CA 0.127 53.235 53.050 0.097 0.000 0.948 82 N CB 0.900 39.419 38.487 0.053 0.000 1.083 82 N HN 0.453 nan 8.380 nan 0.000 0.455 83 Y N 4.212 124.477 120.300 -0.059 0.000 2.400 83 Y HA 0.182 4.732 4.550 0.001 0.000 0.335 83 Y C -0.583 175.273 175.900 -0.073 0.000 1.066 83 Y CA -0.449 57.545 58.100 -0.178 0.000 1.285 83 Y CB -0.281 38.076 38.460 -0.171 0.000 1.103 83 Y HN 0.691 nan 8.280 nan 0.000 0.490 84 H N 3.619 122.550 119.070 -0.231 0.000 2.677 84 H HA -0.182 4.375 4.556 0.001 0.000 0.321 84 H C 1.323 176.644 175.328 -0.011 0.000 1.171 84 H CA 1.394 57.343 56.048 -0.166 0.000 1.139 84 H CB -1.320 28.273 29.762 -0.280 0.000 1.515 84 H HN 1.257 nan 8.280 nan 0.000 0.423 85 G N -1.680 107.170 108.800 0.083 0.000 2.157 85 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 85 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 85 G C 0.084 175.057 174.900 0.121 0.000 0.979 85 G CA 0.132 45.289 45.100 0.095 0.000 0.650 85 G HN 0.595 nan 8.290 nan 0.000 0.529 86 V N 0.510 120.521 119.914 0.161 0.000 2.686 86 V HA 0.540 4.661 4.120 0.001 0.000 0.306 86 V C 0.359 176.570 176.094 0.195 0.000 1.065 86 V CA -0.844 61.568 62.300 0.186 0.000 0.894 86 V CB 2.211 34.184 31.823 0.250 0.000 1.004 86 V HN 0.314 nan 8.190 nan 0.000 0.424 87 V N 6.045 126.059 119.914 0.167 0.000 2.387 87 V HA 0.392 4.513 4.120 0.001 0.000 0.260 87 V C 0.174 176.381 176.094 0.187 0.000 1.054 87 V CA 0.065 62.475 62.300 0.184 0.000 0.967 87 V CB 0.878 32.806 31.823 0.174 0.000 1.036 87 V HN 0.725 nan 8.190 nan 0.000 0.481 88 V N 3.292 123.328 119.914 0.204 0.000 3.141 88 V HA 0.661 4.782 4.120 0.001 0.000 0.312 88 V C -0.172 176.040 176.094 0.197 0.000 1.157 88 V CA -1.044 61.368 62.300 0.187 0.000 1.041 88 V CB 2.126 34.059 31.823 0.183 0.000 1.071 88 V HN 0.289 nan 8.190 nan 0.000 0.441 89 V N 2.272 122.301 119.914 0.192 0.000 2.450 89 V HA 0.356 4.477 4.120 0.001 0.000 0.281 89 V C 1.541 177.697 176.094 0.104 0.000 1.019 89 V CA 1.232 63.666 62.300 0.222 0.000 1.062 89 V CB 0.201 32.171 31.823 0.246 0.000 0.979 89 V HN 1.219 nan 8.190 nan 0.000 0.477 90 G N 5.066 113.912 108.800 0.076 0.000 2.744 90 G HA2 0.120 4.080 3.960 0.001 0.000 0.211 90 G HA3 0.120 4.080 3.960 0.001 0.000 0.211 90 G C 0.530 175.416 174.900 -0.023 0.000 1.146 90 G CA 0.004 45.081 45.100 -0.038 0.000 0.787 90 G HN 0.571 nan 8.290 nan 0.000 0.534 91 K N -0.407 120.005 120.400 0.020 0.000 2.523 91 K HA 0.610 4.930 4.320 0.001 0.000 0.257 91 K C -1.951 174.644 176.600 -0.008 0.000 0.932 91 K CA -0.594 55.683 56.287 -0.017 0.000 0.812 91 K CB 2.746 35.195 32.500 -0.086 0.000 1.326 91 K HN -0.027 nan 8.250 nan 0.000 0.433 92 L N 1.299 122.512 121.223 -0.017 0.000 2.493 92 L HA 0.698 5.039 4.340 0.001 0.000 0.265 92 L C -1.099 175.703 176.870 -0.114 0.000 0.954 92 L CA -0.365 54.447 54.840 -0.047 0.000 0.844 92 L CB 2.145 44.282 42.059 0.130 0.000 1.302 92 L HN 0.888 nan 8.230 nan 0.000 0.405 93 G N 2.439 111.036 108.800 -0.338 0.000 2.672 93 G HA2 0.749 4.709 3.960 0.001 0.000 0.292 93 G HA3 0.749 4.709 3.960 0.001 0.000 0.292 93 G C -2.108 172.515 174.900 -0.461 0.000 1.375 93 G CA -0.398 44.532 45.100 -0.283 0.000 0.890 93 G HN 0.328 nan 8.290 nan 0.000 0.476 94 F N 0.341 120.350 119.950 0.097 0.000 2.588 94 F HA 0.658 5.185 4.527 0.001 0.000 0.310 94 F C 0.412 176.318 175.800 0.176 0.000 1.082 94 F CA -0.768 57.325 58.000 0.155 0.000 0.929 94 F CB 2.938 42.073 39.000 0.225 0.000 1.254 94 F HN 0.577 nan 8.300 nan 0.000 0.455 95 S N 0.034 115.925 115.700 0.318 0.000 2.513 95 S HA 0.851 5.322 4.470 0.001 0.000 0.299 95 S C -0.474 174.285 174.600 0.264 0.000 1.087 95 S CA -0.526 57.822 58.200 0.246 0.000 1.012 95 S CB 1.818 65.080 63.200 0.102 0.000 1.044 95 S HN 0.766 nan 8.310 nan 0.000 0.485 96 T N -0.651 114.056 114.554 0.254 0.000 2.889 96 T HA 0.418 4.768 4.350 0.001 0.000 0.278 96 T C 0.981 175.764 174.700 0.138 0.000 0.995 96 T CA -0.557 61.669 62.100 0.210 0.000 0.966 96 T CB 0.514 69.525 68.868 0.238 0.000 1.237 96 T HN 0.640 nan 8.240 nan 0.000 0.591 97 N N 0.321 119.094 118.700 0.122 0.000 2.512 97 N HA -0.042 4.699 4.740 0.001 0.000 0.183 97 N C 0.989 176.532 175.510 0.055 0.000 1.073 97 N CA 0.505 53.608 53.050 0.088 0.000 0.911 97 N CB -0.187 38.364 38.487 0.106 0.000 0.964 97 N HN 0.427 nan 8.380 nan 0.000 0.447 98 K N -0.042 120.391 120.400 0.055 0.000 2.214 98 K HA 0.221 4.542 4.320 0.001 0.000 0.210 98 K C 0.727 177.327 176.600 0.000 0.000 1.036 98 K CA 0.550 56.854 56.287 0.028 0.000 0.958 98 K CB 0.289 32.809 32.500 0.035 0.000 0.973 98 K HN 0.067 nan 8.250 nan 0.000 0.466 99 K N 0.601 121.000 120.400 -0.003 0.000 2.433 99 K HA 0.321 4.642 4.320 0.001 0.000 0.252 99 K C -1.064 175.429 176.600 -0.178 0.000 1.015 99 K CA -0.443 55.749 56.287 -0.159 0.000 0.860 99 K CB 2.344 34.639 32.500 -0.341 0.000 1.359 99 K HN -0.010 nan 8.250 nan 0.000 0.452 100 S N 0.974 116.492 115.700 -0.303 0.000 2.473 100 S HA 0.599 5.070 4.470 0.001 0.000 0.307 100 S C -1.583 172.818 174.600 -0.333 0.000 1.094 100 S CA -0.506 57.584 58.200 -0.183 0.000 1.070 100 S CB 0.243 63.372 63.200 -0.118 0.000 1.019 100 S HN 0.379 nan 8.310 nan 0.000 0.480 101 Y N 2.603 122.928 120.300 0.042 0.000 2.429 101 Y HA 0.669 5.219 4.550 0.001 0.000 0.342 101 Y C 1.049 176.804 175.900 -0.243 0.000 1.004 101 Y CA 0.346 58.473 58.100 0.045 0.000 1.075 101 Y CB 1.824 40.450 38.460 0.277 0.000 1.214 101 Y HN 1.124 nan 8.280 nan 0.000 0.455 102 G N 2.653 111.096 108.800 -0.596 0.000 2.584 102 G HA2 -0.166 3.794 3.960 0.001 0.000 0.229 102 G HA3 -0.166 3.794 3.960 0.001 0.000 0.229 102 G C -2.727 171.804 174.900 -0.615 0.000 1.320 102 G CA -1.022 43.265 45.100 -1.355 0.000 0.891 102 G HN 0.595 nan 8.290 nan 0.000 0.573 103 P HA 0.597 nan 4.420 nan 0.000 0.275 103 P C -0.818 176.098 177.300 -0.641 0.000 1.228 103 P CA -0.100 62.666 63.100 -0.557 0.000 0.786 103 P CB 0.417 31.925 31.700 -0.321 0.000 0.927 104 F N 0.526 120.411 119.950 -0.109 0.000 2.450 104 F HA 0.636 5.163 4.527 0.001 0.000 0.332 104 F C 1.233 176.980 175.800 -0.088 0.000 1.093 104 F CA 0.158 58.064 58.000 -0.157 0.000 1.003 104 F CB 1.768 40.656 39.000 -0.187 0.000 1.151 104 F HN 0.708 nan 8.300 nan 0.000 0.474 105 G N 2.425 111.281 108.800 0.093 0.000 2.629 105 G HA2 -0.154 3.807 3.960 0.001 0.000 0.686 105 G HA3 -0.154 3.807 3.960 0.001 0.000 0.686 105 G C -0.822 174.068 174.900 -0.017 0.000 1.232 105 G CA -0.966 44.151 45.100 0.028 0.000 0.803 105 G HN 0.661 nan 8.290 nan 0.000 0.638 106 N N -0.582 118.098 118.700 -0.033 0.000 2.240 106 N HA 0.166 4.907 4.740 0.001 0.000 0.240 106 N C -0.161 175.328 175.510 -0.035 0.000 1.277 106 N CA 0.128 53.160 53.050 -0.030 0.000 0.873 106 N CB 1.410 39.894 38.487 -0.004 0.000 1.222 106 N HN 0.520 nan 8.380 nan 0.000 0.507 107 T N 0.678 115.197 114.554 -0.059 0.000 2.753 107 T HA 0.412 4.762 4.350 0.001 0.000 0.297 107 T C 0.764 175.437 174.700 -0.044 0.000 0.981 107 T CA -0.476 61.597 62.100 -0.044 0.000 0.956 107 T CB 1.416 70.244 68.868 -0.066 0.000 0.936 107 T HN 0.134 nan 8.240 nan 0.000 0.463 108 G N 1.725 110.500 108.800 -0.042 0.000 2.569 108 G HA2 0.605 4.565 3.960 0.001 0.000 0.249 108 G HA3 0.605 4.565 3.960 0.001 0.000 0.249 108 G C 0.263 175.125 174.900 -0.064 0.000 1.216 108 G CA 0.047 45.111 45.100 -0.059 0.000 0.845 108 G HN 0.969 nan 8.290 nan 0.000 0.568 109 G N -1.141 107.600 108.800 -0.099 0.000 2.450 109 G HA2 0.430 4.391 3.960 0.001 0.000 0.273 109 G HA3 0.430 4.391 3.960 0.001 0.000 0.273 109 G C -0.640 174.123 174.900 -0.229 0.000 1.221 109 G CA -0.353 44.662 45.100 -0.142 0.000 0.900 109 G HN 0.681 nan 8.290 nan 0.000 0.483 110 T N 3.794 118.103 114.554 -0.409 0.000 2.751 110 T HA 0.439 4.789 4.350 0.001 0.000 0.290 110 T C -2.121 172.301 174.700 -0.463 0.000 0.919 110 T CA -0.184 61.615 62.100 -0.503 0.000 1.136 110 T CB 1.041 69.438 68.868 -0.784 0.000 0.875 110 T HN 0.353 nan 8.240 nan 0.000 0.532 111 P HA 0.364 nan 4.420 nan 0.000 0.274 111 P C -0.801 176.509 177.300 0.016 0.000 1.231 111 P CA -0.496 62.518 63.100 -0.143 0.000 0.790 111 P CB 0.560 32.168 31.700 -0.154 0.000 0.951 112 F N -1.074 118.773 119.950 -0.173 0.000 2.629 112 F HA 0.809 5.337 4.527 0.001 0.000 0.316 112 F C -1.066 174.519 175.800 -0.358 0.000 1.081 112 F CA -1.060 56.781 58.000 -0.266 0.000 0.954 112 F CB 1.752 40.431 39.000 -0.534 0.000 1.337 112 F HN 0.409 nan 8.300 nan 0.000 0.474 113 S N 1.826 117.331 115.700 -0.325 0.000 2.543 113 S HA 0.635 5.105 4.470 0.001 0.000 0.273 113 S C -1.938 172.543 174.600 -0.199 0.000 1.152 113 S CA -0.664 57.326 58.200 -0.350 0.000 0.910 113 S CB 1.615 64.680 63.200 -0.225 0.000 1.105 113 S HN 1.150 nan 8.310 nan 0.000 0.465 114 L N 2.819 123.926 121.223 -0.194 0.000 2.457 114 L HA 0.551 4.891 4.340 0.001 0.000 0.252 114 L C -2.829 174.030 176.870 -0.018 0.000 1.132 114 L CA -1.596 53.216 54.840 -0.048 0.000 0.938 114 L CB 1.101 43.158 42.059 -0.003 0.000 1.246 114 L HN 0.474 nan 8.230 nan 0.000 0.476 115 P HA 0.263 nan 4.420 nan 0.000 0.276 115 P C -0.529 176.792 177.300 0.036 0.000 1.253 115 P CA 0.260 63.364 63.100 0.006 0.000 0.766 115 P CB 0.653 32.350 31.700 -0.004 0.000 0.845 116 I N 2.675 123.273 120.570 0.047 0.000 2.310 116 I HA 0.213 4.383 4.170 0.001 0.000 0.287 116 I C 1.485 177.628 176.117 0.043 0.000 1.073 116 I CA -0.464 60.868 61.300 0.053 0.000 1.216 116 I CB 1.079 39.120 38.000 0.067 0.000 1.415 116 I HN 0.336 nan 8.210 nan 0.000 0.480 117 A N 5.205 128.045 122.820 0.034 0.000 2.015 117 A HA 0.327 4.648 4.320 0.001 0.000 0.219 117 A C 1.150 178.749 177.584 0.026 0.000 1.163 117 A CA 1.257 53.310 52.037 0.027 0.000 0.646 117 A CB 0.028 19.041 19.000 0.022 0.000 0.806 117 A HN 0.712 nan 8.150 nan 0.000 0.448 118 A N -2.155 120.680 122.820 0.025 0.000 2.459 118 A HA 0.646 4.967 4.320 0.001 0.000 0.296 118 A C 0.279 177.871 177.584 0.014 0.000 1.039 118 A CA 0.206 52.253 52.037 0.017 0.000 0.698 118 A CB 0.347 19.354 19.000 0.011 0.000 1.261 118 A HN 2.126 nan 8.150 nan 0.000 0.405 119 G N 1.211 110.012 108.800 0.001 0.000 2.466 119 G HA2 0.429 4.390 3.960 0.001 0.000 0.316 119 G HA3 0.429 4.390 3.960 0.001 0.000 0.316 119 G C -0.705 174.193 174.900 -0.003 0.000 1.270 119 G CA 0.009 45.100 45.100 -0.014 0.000 0.982 119 G HN 1.944 nan 8.290 nan 0.000 0.506 120 K N -1.729 118.666 120.400 -0.008 0.000 2.578 120 K HA 0.734 5.055 4.320 0.001 0.000 0.287 120 K C -0.847 175.770 176.600 0.029 0.000 1.010 120 K CA -1.226 55.073 56.287 0.019 0.000 0.889 120 K CB 1.444 33.928 32.500 -0.027 0.000 1.514 120 K HN 0.618 nan 8.250 nan 0.000 0.424 121 I N 2.270 122.874 120.570 0.057 0.000 2.496 121 I HA 0.006 4.176 4.170 0.001 0.000 0.285 121 I C 0.867 176.980 176.117 -0.006 0.000 1.080 121 I CA 0.025 61.335 61.300 0.016 0.000 1.404 121 I CB 1.475 39.482 38.000 0.012 0.000 1.403 121 I HN 0.943 nan 8.210 nan 0.000 0.539 122 S N 3.037 118.724 115.700 -0.022 0.000 2.559 122 S HA 0.486 4.957 4.470 0.001 0.000 0.226 122 S C 0.394 174.952 174.600 -0.069 0.000 1.030 122 S CA 0.067 58.252 58.200 -0.025 0.000 0.956 122 S CB 0.800 63.989 63.200 -0.018 0.000 0.900 122 S HN 0.826 nan 8.310 nan 0.000 0.510 123 G N -0.014 108.720 108.800 -0.109 0.000 2.488 123 G HA2 0.578 4.539 3.960 0.001 0.000 0.301 123 G HA3 0.578 4.539 3.960 0.001 0.000 0.301 123 G C -2.142 172.701 174.900 -0.095 0.000 1.339 123 G CA -0.796 44.259 45.100 -0.075 0.000 0.803 123 G HN 0.150 nan 8.290 nan 0.000 0.482 124 F N -0.314 119.867 119.950 0.384 0.000 2.599 124 F HA 0.823 5.350 4.527 0.001 0.000 0.311 124 F C -0.137 175.940 175.800 0.460 0.000 1.076 124 F CA -0.641 57.595 58.000 0.393 0.000 0.937 124 F CB 2.536 41.733 39.000 0.329 0.000 1.282 124 F HN 0.675 nan 8.300 nan 0.000 0.460 125 F N -0.550 119.530 119.950 0.217 0.000 2.789 125 F HA 1.005 5.533 4.527 0.001 0.000 0.319 125 F C -0.189 175.134 175.800 -0.795 0.000 1.168 125 F CA -0.809 57.025 58.000 -0.278 0.000 0.934 125 F CB 1.594 40.456 39.000 -0.229 0.000 1.375 125 F HN 0.825 nan 8.300 nan 0.000 0.480 126 G N 0.719 108.618 108.800 -1.502 0.000 2.441 126 G HA2 0.432 4.393 3.960 0.001 0.000 0.222 126 G HA3 0.432 4.393 3.960 0.001 0.000 0.222 126 G C -2.065 172.194 174.900 -1.069 0.000 1.254 126 G CA -1.215 43.124 45.100 -1.269 0.000 0.959 126 G HN 0.790 nan 8.290 nan 0.000 0.474 127 R N -0.704 119.532 120.500 -0.439 0.000 2.673 127 R HA 0.656 4.996 4.340 0.001 0.000 0.281 127 R C -0.627 175.866 176.300 0.321 0.000 0.991 127 R CA -0.343 55.751 56.100 -0.012 0.000 0.896 127 R CB 2.376 32.656 30.300 -0.033 0.000 1.201 127 R HN 1.136 nan 8.270 nan 0.000 0.457 128 G N -0.063 108.949 108.800 0.353 0.000 2.719 128 G HA2 0.611 4.571 3.960 0.001 0.000 0.298 128 G HA3 0.611 4.571 3.960 0.001 0.000 0.298 128 G C -0.810 174.192 174.900 0.170 0.000 1.411 128 G CA -0.222 45.056 45.100 0.296 0.000 0.991 128 G HN 0.683 nan 8.290 nan 0.000 0.509 129 G N -0.093 108.770 108.800 0.106 0.000 3.495 129 G HA2 0.344 4.304 3.960 0.001 0.000 0.178 129 G HA3 0.344 4.304 3.960 0.001 0.000 0.178 129 G C 0.417 175.277 174.900 -0.067 0.000 1.262 129 G CA 0.820 45.937 45.100 0.029 0.000 1.096 129 G HN 0.501 nan 8.290 nan 0.000 0.727 130 D N -0.558 119.728 120.400 -0.190 0.000 2.144 130 D HA 0.098 4.739 4.640 0.001 0.000 0.200 130 D C 0.294 176.195 176.300 -0.664 0.000 0.978 130 D CA 0.830 54.527 54.000 -0.504 0.000 0.833 130 D CB 0.083 40.441 40.800 -0.737 0.000 0.961 130 D HN 0.154 nan 8.370 nan 0.000 0.470 131 F N -0.839 119.172 119.950 0.102 0.000 2.740 131 F HA 0.435 4.962 4.527 0.001 0.000 0.357 131 F C 0.413 176.283 175.800 0.116 0.000 1.141 131 F CA -1.268 56.791 58.000 0.098 0.000 1.044 131 F CB 0.903 39.959 39.000 0.094 0.000 1.430 131 F HN -0.418 nan 8.300 nan 0.000 0.518 132 I N 1.671 122.447 120.570 0.344 0.000 2.293 132 I HA 0.041 4.211 4.170 0.001 0.000 0.299 132 I C -0.150 176.115 176.117 0.246 0.000 1.153 132 I CA 0.201 61.667 61.300 0.278 0.000 1.302 132 I CB 0.013 38.170 38.000 0.261 0.000 1.460 132 I HN 0.622 nan 8.210 nan 0.000 0.552 133 D N 4.481 125.015 120.400 0.224 0.000 2.123 133 D HA -0.045 4.595 4.640 0.001 0.000 0.196 133 D C 0.742 177.087 176.300 0.076 0.000 0.992 133 D CA 1.288 55.382 54.000 0.156 0.000 0.833 133 D CB 0.232 41.105 40.800 0.121 0.000 0.954 133 D HN 0.647 nan 8.370 nan 0.000 0.455 134 A N -0.788 122.070 122.820 0.063 0.000 2.612 134 A HA 0.685 5.005 4.320 0.001 0.000 0.293 134 A C -1.741 175.818 177.584 -0.042 0.000 1.075 134 A CA -0.626 51.376 52.037 -0.058 0.000 0.680 134 A CB 1.248 20.139 19.000 -0.182 0.000 1.279 134 A HN 0.091 nan 8.150 nan 0.000 0.411 135 I N 0.186 120.691 120.570 -0.108 0.000 2.752 135 I HA 0.726 4.897 4.170 0.001 0.000 0.295 135 I C -0.084 175.887 176.117 -0.243 0.000 1.219 135 I CA -0.132 61.120 61.300 -0.081 0.000 1.030 135 I CB 2.213 40.344 38.000 0.218 0.000 1.259 135 I HN 1.132 nan 8.210 nan 0.000 0.423 136 G N 4.840 113.262 108.800 -0.630 0.000 2.766 136 G HA2 0.733 4.693 3.960 0.001 0.000 0.288 136 G HA3 0.733 4.693 3.960 0.001 0.000 0.288 136 G C -2.136 172.450 174.900 -0.524 0.000 1.408 136 G CA -0.606 43.970 45.100 -0.874 0.000 0.852 136 G HN 0.503 nan 8.290 nan 0.000 0.487 137 V N -0.236 119.609 119.914 -0.115 0.000 2.851 137 V HA 0.466 4.587 4.120 0.001 0.000 0.307 137 V C -1.521 174.659 176.094 0.142 0.000 1.129 137 V CA -0.831 61.500 62.300 0.052 0.000 0.932 137 V CB 1.903 33.772 31.823 0.077 0.000 1.024 137 V HN 0.659 nan 8.190 nan 0.000 0.426 138 Y N 5.154 125.494 120.300 0.067 0.000 2.319 138 Y HA 0.577 5.128 4.550 0.001 0.000 0.328 138 Y C 0.338 176.233 175.900 -0.008 0.000 1.133 138 Y CA -0.098 58.021 58.100 0.032 0.000 1.265 138 Y CB 1.011 39.465 38.460 -0.009 0.000 1.218 138 Y HN 0.376 nan 8.280 nan 0.000 0.508 139 L N 3.922 125.226 121.223 0.136 0.000 2.342 139 L HA 0.611 4.952 4.340 0.001 0.000 0.271 139 L C -0.513 176.393 176.870 0.059 0.000 1.008 139 L CA -0.859 54.028 54.840 0.078 0.000 0.818 139 L CB 2.055 44.151 42.059 0.060 0.000 1.296 139 L HN 0.682 nan 8.230 nan 0.000 0.427 140 E N 1.973 122.184 120.200 0.019 0.000 2.413 140 E HA 0.592 4.942 4.350 0.001 0.000 0.277 140 E C -2.892 173.684 176.600 -0.040 0.000 0.958 140 E CA -2.042 54.352 56.400 -0.010 0.000 0.779 140 E CB 2.135 31.817 29.700 -0.029 0.000 1.278 140 E HN 0.160 nan 8.360 nan 0.000 0.456 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 141 P CB 0.000 31.672 31.700 -0.047 0.000 0.726