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 3h02_1_A DATA FIRST_RESID 5 DATA SEQUENCE DETXLYAPVE WHDCSEGYTD IRYEKSTDGI AKITINRPQV RNAFRPLTVK DATA SEQUENCE EXIQALADAR YDDNVGVIIL TGEGDKAFCA GGDQXXXXXX XXXXXXXXXH DATA SEQUENCE HLNVLDFQRQ IRTCPKPVVA XVAGYSIGGG HVLHXXCDLT IAAENAIFGQ DATA SEQUENCE TGPKVGSFDG GWGASYXARI VGQKKAREIW FLCRQYDAQQ ALDXGLVNTV DATA SEQUENCE VPLADLEKET VRWCREXLQN SPXALRCLKA ALNADCDGQA GLQELAGNAT DATA SEQUENCE XLFYXTEEGQ EGRNAFNQKR QPDFSKFKRN P 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.266 176.300 -0.057 0.000 2.045 5 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 5 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 6 E N 1.133 121.316 120.200 -0.028 0.000 2.065 6 E HA -0.107 4.244 4.350 0.000 0.000 0.201 6 E C 0.608 177.237 176.600 0.047 0.000 1.016 6 E CA 1.628 58.033 56.400 0.008 0.000 0.818 6 E CB 0.067 29.826 29.700 0.099 0.000 0.749 6 E HN 0.567 nan 8.360 nan 0.000 0.453 10 Y N 1.735 122.042 120.300 0.011 0.000 2.524 10 Y HA 0.540 5.090 4.550 0.000 0.000 0.266 10 Y C 1.352 177.254 175.900 0.003 0.000 1.180 10 Y CA -0.405 57.705 58.100 0.017 0.000 1.244 10 Y CB -0.083 38.390 38.460 0.022 0.000 1.125 10 Y HN 0.103 nan 8.280 nan 0.000 0.524 11 A N 1.756 124.636 122.820 0.100 0.000 2.466 11 A HA 0.287 4.607 4.320 0.000 0.000 0.238 11 A C -1.874 175.730 177.584 0.033 0.000 1.074 11 A CA -1.074 50.993 52.037 0.051 0.000 0.774 11 A CB -0.422 18.583 19.000 0.009 0.000 1.015 11 A HN 0.063 nan 8.150 nan 0.000 0.498 12 P HA 0.154 nan 4.420 nan 0.000 0.268 12 P C -0.447 176.809 177.300 -0.073 0.000 1.208 12 P CA 0.005 63.099 63.100 -0.010 0.000 0.777 12 P CB 0.540 32.232 31.700 -0.013 0.000 0.875 13 V N 1.522 121.364 119.914 -0.120 0.000 2.483 13 V HA 0.238 4.358 4.120 0.000 0.000 0.295 13 V C -0.075 175.785 176.094 -0.390 0.000 1.035 13 V CA -0.669 61.442 62.300 -0.315 0.000 0.896 13 V CB 1.050 32.615 31.823 -0.430 0.000 0.986 13 V HN 0.605 nan 8.190 nan 0.000 0.447 14 E N 6.417 126.349 120.200 -0.447 0.000 2.073 14 E HA 0.266 4.617 4.350 0.000 0.000 0.269 14 E C -1.399 174.867 176.600 -0.556 0.000 0.917 14 E CA -0.627 55.541 56.400 -0.387 0.000 0.757 14 E CB 0.651 30.206 29.700 -0.241 0.000 1.111 14 E HN 0.746 nan 8.360 nan 0.000 0.410 15 W N 3.097 124.242 121.300 -0.258 0.000 2.316 15 W HA 0.271 4.931 4.660 0.000 0.000 0.321 15 W C 0.383 176.652 176.519 -0.418 0.000 1.203 15 W CA -0.565 56.639 57.345 -0.235 0.000 1.214 15 W CB 0.968 30.362 29.460 -0.110 0.000 1.169 15 W HN 0.423 nan 8.180 nan 0.000 0.561 16 H N 1.622 120.853 119.070 0.269 0.000 2.609 16 H HA 0.117 4.674 4.556 0.000 0.000 0.344 16 H C -1.190 174.197 175.328 0.099 0.000 1.040 16 H CA -1.000 55.127 56.048 0.131 0.000 1.216 16 H CB 1.804 31.606 29.762 0.066 0.000 1.529 16 H HN 0.359 nan 8.280 nan 0.000 0.519 17 D N 1.513 122.015 120.400 0.170 0.000 2.350 17 D HA 0.152 4.792 4.640 0.000 0.000 0.249 17 D C -0.220 176.130 176.300 0.084 0.000 1.119 17 D CA -0.069 53.989 54.000 0.096 0.000 0.886 17 D CB 0.642 41.489 40.800 0.079 0.000 1.195 17 D HN 0.426 nan 8.370 nan 0.000 0.437 18 C N 2.894 122.230 119.300 0.060 0.000 2.887 18 C HA 0.252 4.712 4.460 0.000 0.000 0.240 18 C C 1.300 176.464 174.990 0.290 0.000 1.872 18 C CA -0.511 58.572 59.018 0.109 0.000 1.626 18 C CB -0.899 26.821 27.740 -0.034 0.000 3.115 18 C HN 0.583 nan 8.230 nan 0.000 0.488 19 S N 0.363 116.210 115.700 0.245 0.000 2.593 19 S HA 0.018 4.489 4.470 0.000 0.000 0.217 19 S C 0.484 175.252 174.600 0.280 0.000 0.966 19 S CA 0.275 58.684 58.200 0.349 0.000 0.914 19 S CB -0.029 63.290 63.200 0.199 0.000 0.776 19 S HN 0.699 nan 8.310 nan 0.000 0.523 20 E N 0.988 121.274 120.200 0.143 0.000 2.558 20 E HA 0.344 4.694 4.350 0.000 0.000 0.255 20 E C 1.239 177.777 176.600 -0.105 0.000 0.968 20 E CA 0.958 57.376 56.400 0.031 0.000 0.939 20 E CB -0.111 29.599 29.700 0.017 0.000 0.921 20 E HN 0.259 nan 8.360 nan 0.000 0.477 21 G N 2.127 110.858 108.800 -0.114 0.000 2.217 21 G HA2 -0.290 3.671 3.960 0.000 0.000 0.246 21 G HA3 -0.290 3.671 3.960 0.000 0.000 0.246 21 G C -0.388 174.356 174.900 -0.259 0.000 0.990 21 G CA -0.225 44.740 45.100 -0.225 0.000 0.627 21 G HN 0.404 nan 8.290 nan 0.000 0.522 22 Y N 0.898 121.204 120.300 0.010 0.000 2.323 22 Y HA 0.610 5.160 4.550 0.001 0.000 0.331 22 Y C 1.727 177.621 175.900 -0.009 0.000 1.092 22 Y CA 0.446 58.543 58.100 -0.005 0.000 1.150 22 Y CB 1.921 40.382 38.460 0.002 0.000 1.200 22 Y HN 0.021 nan 8.280 nan 0.000 0.472 23 T N 0.209 114.857 114.554 0.155 0.000 3.042 23 T HA -0.015 4.336 4.350 0.000 0.000 0.245 23 T C 0.536 175.264 174.700 0.047 0.000 1.029 23 T CA 0.739 62.882 62.100 0.073 0.000 1.120 23 T CB 0.115 69.006 68.868 0.038 0.000 0.917 23 T HN 0.509 nan 8.240 nan 0.000 0.467 24 D N 0.951 121.372 120.400 0.036 0.000 2.389 24 D HA 0.271 4.911 4.640 0.000 0.000 0.206 24 D C 0.556 176.830 176.300 -0.042 0.000 1.055 24 D CA 0.089 54.086 54.000 -0.006 0.000 0.856 24 D CB 0.488 41.279 40.800 -0.015 0.000 0.957 24 D HN 0.541 nan 8.370 nan 0.000 0.509 25 I N -3.019 117.515 120.570 -0.059 0.000 3.042 25 I HA 0.563 4.733 4.170 0.000 0.000 0.310 25 I C -0.766 175.302 176.117 -0.083 0.000 1.117 25 I CA -1.201 60.024 61.300 -0.125 0.000 1.003 25 I CB 2.465 40.300 38.000 -0.274 0.000 1.228 25 I HN -0.453 nan 8.210 nan 0.000 0.443 26 R N 1.839 122.290 120.500 -0.081 0.000 2.668 26 R HA 0.559 4.899 4.340 0.000 0.000 0.279 26 R C -1.815 174.486 176.300 0.003 0.000 0.976 26 R CA -0.874 55.213 56.100 -0.021 0.000 0.978 26 R CB 2.040 32.312 30.300 -0.046 0.000 1.133 26 R HN 0.677 nan 8.270 nan 0.000 0.484 27 Y N 1.038 121.280 120.300 -0.096 0.000 2.332 27 Y HA 0.312 4.862 4.550 0.001 0.000 0.325 27 Y C -1.354 174.556 175.900 0.016 0.000 1.054 27 Y CA -0.817 57.236 58.100 -0.079 0.000 1.119 27 Y CB 1.561 39.960 38.460 -0.103 0.000 1.168 27 Y HN 0.626 nan 8.280 nan 0.000 0.439 28 E N 4.369 124.437 120.200 -0.220 0.000 2.369 28 E HA 0.586 4.937 4.350 0.000 0.000 0.270 28 E C -1.496 175.071 176.600 -0.055 0.000 0.909 28 E CA -1.348 54.971 56.400 -0.135 0.000 0.775 28 E CB 2.903 32.537 29.700 -0.110 0.000 1.270 28 E HN 0.439 nan 8.360 nan 0.000 0.445 29 K N 0.775 121.264 120.400 0.147 0.000 2.422 29 K HA 0.405 4.725 4.320 0.000 0.000 0.251 29 K C -0.875 175.908 176.600 0.306 0.000 0.933 29 K CA -0.693 55.717 56.287 0.204 0.000 0.798 29 K CB 2.147 34.666 32.500 0.032 0.000 1.238 29 K HN 0.569 nan 8.250 nan 0.000 0.428 30 S N -0.450 115.319 115.700 0.116 0.000 2.654 30 S HA 0.122 4.592 4.470 0.000 0.000 0.283 30 S C 1.283 175.880 174.600 -0.006 0.000 1.180 30 S CA -0.284 57.815 58.200 -0.168 0.000 1.021 30 S CB 1.301 64.093 63.200 -0.680 0.000 1.018 30 S HN 0.723 nan 8.310 nan 0.000 0.532 31 T N -1.686 112.872 114.554 0.006 0.000 2.929 31 T HA -0.110 4.240 4.350 0.000 0.000 0.271 31 T C 0.651 175.336 174.700 -0.023 0.000 1.085 31 T CA 1.290 63.415 62.100 0.041 0.000 1.125 31 T CB -0.780 68.126 68.868 0.062 0.000 0.874 31 T HN 0.800 nan 8.240 nan 0.000 0.494 32 D N 0.385 120.741 120.400 -0.074 0.000 2.491 32 D HA 0.341 4.981 4.640 0.000 0.000 0.228 32 D C 1.334 177.609 176.300 -0.040 0.000 1.183 32 D CA -0.032 53.932 54.000 -0.059 0.000 0.827 32 D CB -0.465 40.289 40.800 -0.076 0.000 0.989 32 D HN 0.547 nan 8.370 nan 0.000 0.494 33 G N 0.381 109.168 108.800 -0.020 0.000 2.141 33 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 33 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 33 G C -0.007 174.917 174.900 0.039 0.000 0.984 33 G CA -0.075 45.032 45.100 0.013 0.000 0.660 33 G HN 0.431 nan 8.290 nan 0.000 0.525 34 I N 1.238 121.829 120.570 0.034 0.000 2.353 34 I HA 0.639 4.809 4.170 0.000 0.000 0.293 34 I C 0.632 176.885 176.117 0.227 0.000 0.992 34 I CA -0.450 60.922 61.300 0.120 0.000 1.268 34 I CB 1.816 39.885 38.000 0.115 0.000 1.387 34 I HN 0.261 nan 8.210 nan 0.000 0.478 35 A N 6.443 129.405 122.820 0.237 0.000 2.330 35 A HA 0.661 4.981 4.320 0.000 0.000 0.327 35 A C -0.589 177.155 177.584 0.266 0.000 1.155 35 A CA -0.650 51.531 52.037 0.240 0.000 0.803 35 A CB 1.177 20.317 19.000 0.234 0.000 1.208 35 A HN 0.738 nan 8.150 nan 0.000 0.477 36 K N 3.049 123.562 120.400 0.188 0.000 2.463 36 K HA 0.620 4.940 4.320 0.000 0.000 0.255 36 K C -1.665 174.990 176.600 0.091 0.000 0.942 36 K CA -0.370 55.952 56.287 0.059 0.000 0.814 36 K CB 0.942 33.269 32.500 -0.288 0.000 1.122 36 K HN 0.676 nan 8.250 nan 0.000 0.425 37 I N 3.885 124.516 120.570 0.103 0.000 2.330 37 I HA 0.202 4.372 4.170 0.000 0.000 0.289 37 I C -0.497 175.598 176.117 -0.037 0.000 1.001 37 I CA -0.589 60.741 61.300 0.049 0.000 1.193 37 I CB 1.935 39.940 38.000 0.009 0.000 1.345 37 I HN 0.546 nan 8.210 nan 0.000 0.461 38 T N 7.095 121.599 114.554 -0.082 0.000 2.791 38 T HA 0.495 4.846 4.350 0.000 0.000 0.288 38 T C 0.181 174.809 174.700 -0.121 0.000 0.999 38 T CA -0.421 61.616 62.100 -0.105 0.000 0.952 38 T CB 0.953 69.752 68.868 -0.114 0.000 0.938 38 T HN 0.271 nan 8.240 nan 0.000 0.444 39 I N 3.798 124.284 120.570 -0.140 0.000 2.587 39 I HA 0.079 4.250 4.170 0.000 0.000 0.284 39 I C 0.811 176.874 176.117 -0.090 0.000 1.134 39 I CA -0.039 61.186 61.300 -0.125 0.000 1.410 39 I CB 0.268 38.185 38.000 -0.139 0.000 1.392 39 I HN 0.509 nan 8.210 nan 0.000 0.545 40 N N 6.981 125.640 118.700 -0.069 0.000 2.908 40 N HA 0.226 4.967 4.740 0.000 0.000 0.316 40 N C -0.451 175.038 175.510 -0.034 0.000 1.619 40 N CA -0.326 52.695 53.050 -0.048 0.000 1.045 40 N CB 0.212 38.676 38.487 -0.038 0.000 1.357 40 N HN 0.440 nan 8.380 nan 0.000 0.501 41 R N 0.759 121.238 120.500 -0.036 0.000 2.795 41 R HA 0.237 4.577 4.340 0.000 0.000 0.320 41 R C -1.805 174.478 176.300 -0.028 0.000 1.223 41 R CA -1.146 54.937 56.100 -0.028 0.000 1.305 41 R CB 1.064 31.347 30.300 -0.028 0.000 1.318 41 R HN 0.251 nan 8.270 nan 0.000 0.636 42 P HA -0.251 nan 4.420 nan 0.000 0.221 42 P C 1.180 178.471 177.300 -0.015 0.000 1.145 42 P CA 1.226 64.316 63.100 -0.016 0.000 0.795 42 P CB 0.339 32.032 31.700 -0.012 0.000 0.775 43 Q N 1.070 120.859 119.800 -0.018 0.000 2.291 43 Q HA -0.059 4.281 4.340 0.000 0.000 0.206 43 Q C 1.269 177.252 176.000 -0.029 0.000 0.976 43 Q CA 1.635 57.427 55.803 -0.020 0.000 0.875 43 Q CB -1.297 27.430 28.738 -0.019 0.000 0.927 43 Q HN 0.308 nan 8.270 nan 0.000 0.450 44 V N -2.101 117.792 119.914 -0.035 0.000 2.843 44 V HA 0.445 4.565 4.120 0.000 0.000 0.366 44 V C 0.051 176.110 176.094 -0.058 0.000 1.283 44 V CA -0.648 61.621 62.300 -0.051 0.000 1.303 44 V CB -0.527 31.262 31.823 -0.056 0.000 1.418 44 V HN 0.216 nan 8.190 nan 0.000 0.598 45 R N 1.422 121.898 120.500 -0.041 0.000 3.610 45 R HA -0.232 4.108 4.340 0.000 0.000 0.274 45 R C 0.391 176.679 176.300 -0.021 0.000 1.123 45 R CA 0.782 56.868 56.100 -0.023 0.000 0.747 45 R CB -2.041 28.222 30.300 -0.063 0.000 1.149 45 R HN 0.783 nan 8.270 nan 0.000 0.471 46 N N -2.490 116.191 118.700 -0.033 0.000 2.725 46 N HA -0.191 4.550 4.740 0.000 0.000 0.249 46 N C 0.044 175.525 175.510 -0.049 0.000 1.103 46 N CA 1.382 54.406 53.050 -0.043 0.000 0.707 46 N CB -0.974 37.479 38.487 -0.057 0.000 1.043 46 N HN 0.645 nan 8.380 nan 0.000 0.553 47 A N 0.289 123.060 122.820 -0.081 0.000 2.462 47 A HA 0.434 4.754 4.320 0.000 0.000 0.243 47 A C 0.512 178.028 177.584 -0.114 0.000 1.076 47 A CA -0.239 51.696 52.037 -0.170 0.000 0.773 47 A CB -0.020 18.861 19.000 -0.198 0.000 1.010 47 A HN 0.320 nan 8.150 nan 0.000 0.493 48 F N 0.902 120.834 119.950 -0.030 0.000 2.397 48 F HA 0.762 5.289 4.527 0.000 0.000 0.331 48 F C 0.467 176.253 175.800 -0.023 0.000 1.090 48 F CA -1.193 56.782 58.000 -0.042 0.000 1.065 48 F CB 0.944 39.915 39.000 -0.049 0.000 1.184 48 F HN 0.772 nan 8.300 nan 0.000 0.499 49 R N 1.828 122.452 120.500 0.207 0.000 2.943 49 R HA 0.620 4.960 4.340 0.000 0.000 0.246 49 R C -2.590 173.804 176.300 0.158 0.000 1.201 49 R CA -1.914 54.268 56.100 0.137 0.000 1.056 49 R CB 0.261 30.585 30.300 0.041 0.000 1.243 49 R HN 0.259 nan 8.270 nan 0.000 0.498 50 P HA -0.176 nan 4.420 nan 0.000 0.216 50 P C 1.357 178.664 177.300 0.011 0.000 1.150 50 P CA 0.852 63.992 63.100 0.068 0.000 0.837 50 P CB 0.095 31.791 31.700 -0.007 0.000 0.786 51 L N -0.792 120.429 121.223 -0.002 0.000 2.093 51 L HA -0.107 4.233 4.340 0.000 0.000 0.208 51 L C 1.904 178.758 176.870 -0.027 0.000 1.085 51 L CA 2.188 57.019 54.840 -0.015 0.000 0.755 51 L CB -1.688 40.365 42.059 -0.009 0.000 0.904 51 L HN -0.058 nan 8.230 nan 0.000 0.435 52 T N -1.099 113.445 114.554 -0.017 0.000 2.720 52 T HA -0.169 4.181 4.350 0.000 0.000 0.268 52 T C 1.968 176.556 174.700 -0.186 0.000 1.037 52 T CA 1.705 63.768 62.100 -0.061 0.000 1.144 52 T CB -0.506 68.369 68.868 0.012 0.000 0.864 52 T HN 0.226 nan 8.240 nan 0.000 0.444 53 V N 1.448 121.250 119.914 -0.187 0.000 2.358 53 V HA -0.144 3.976 4.120 0.000 0.000 0.246 53 V C 2.449 178.359 176.094 -0.306 0.000 1.047 53 V CA 1.479 63.560 62.300 -0.365 0.000 1.035 53 V CB -0.498 31.172 31.823 -0.254 0.000 0.658 53 V HN 0.467 nan 8.190 nan 0.000 0.452 54 K N 0.022 120.338 120.400 -0.140 0.000 2.103 54 K HA -0.126 4.194 4.320 0.000 0.000 0.207 54 K C 1.057 177.601 176.600 -0.093 0.000 1.048 54 K CA 0.975 57.212 56.287 -0.083 0.000 0.930 54 K CB -0.113 32.368 32.500 -0.031 0.000 0.716 54 K HN 0.604 nan 8.250 nan 0.000 0.444 58 Q N 2.257 122.035 119.800 -0.036 0.000 2.079 58 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 58 Q C 2.143 178.123 176.000 -0.033 0.000 0.974 58 Q CA 2.149 57.969 55.803 0.029 0.000 0.840 58 Q CB 0.114 28.920 28.738 0.114 0.000 0.898 58 Q HN 0.555 nan 8.270 nan 0.000 0.430 59 A N 0.741 123.420 122.820 -0.234 0.000 1.930 59 A HA -0.157 4.164 4.320 0.000 0.000 0.217 59 A C 1.963 179.307 177.584 -0.401 0.000 1.175 59 A CA 1.174 52.819 52.037 -0.654 0.000 0.627 59 A CB -0.648 17.655 19.000 -1.161 0.000 0.815 59 A HN 0.473 nan 8.150 nan 0.000 0.443 60 L N -0.300 120.824 121.223 -0.165 0.000 2.093 60 L HA -0.019 4.321 4.340 0.000 0.000 0.208 60 L C 2.668 179.536 176.870 -0.004 0.000 1.085 60 L CA 2.012 56.843 54.840 -0.015 0.000 0.755 60 L CB -0.747 41.384 42.059 0.120 0.000 0.904 60 L HN 0.340 nan 8.230 nan 0.000 0.435 61 A N -1.013 121.817 122.820 0.017 0.000 1.902 61 A HA -0.266 4.054 4.320 0.000 0.000 0.217 61 A C 2.190 179.853 177.584 0.131 0.000 1.181 61 A CA 1.807 53.878 52.037 0.057 0.000 0.623 61 A CB -0.929 18.155 19.000 0.140 0.000 0.818 61 A HN 0.618 nan 8.150 nan 0.000 0.443 62 D N 0.195 120.674 120.400 0.131 0.000 2.104 62 D HA -0.140 4.501 4.640 0.000 0.000 0.194 62 D C 2.108 178.546 176.300 0.231 0.000 0.994 62 D CA 1.583 55.711 54.000 0.213 0.000 0.830 62 D CB -0.107 40.831 40.800 0.229 0.000 0.959 62 D HN 0.328 nan 8.370 nan 0.000 0.452 63 A N 1.230 124.177 122.820 0.211 0.000 1.933 63 A HA -0.186 4.134 4.320 0.000 0.000 0.218 63 A C 2.338 179.974 177.584 0.086 0.000 1.175 63 A CA 1.700 53.865 52.037 0.212 0.000 0.628 63 A CB -0.657 18.481 19.000 0.229 0.000 0.814 63 A HN 0.296 nan 8.150 nan 0.000 0.444 64 R N -1.585 118.903 120.500 -0.021 0.000 2.073 64 R HA -0.159 4.181 4.340 0.000 0.000 0.234 64 R C 1.516 177.705 176.300 -0.186 0.000 1.134 64 R CA 1.989 57.985 56.100 -0.175 0.000 0.952 64 R CB -0.430 29.643 30.300 -0.378 0.000 0.850 64 R HN 0.607 nan 8.270 nan 0.000 0.433 65 Y N -0.094 120.241 120.300 0.057 0.000 2.490 65 Y HA 0.060 4.611 4.550 0.001 0.000 0.281 65 Y C 0.199 176.132 175.900 0.055 0.000 1.174 65 Y CA -0.411 57.718 58.100 0.048 0.000 1.295 65 Y CB 0.272 38.758 38.460 0.043 0.000 1.062 65 Y HN 0.068 nan 8.280 nan 0.000 0.522 66 D N 0.879 121.388 120.400 0.183 0.000 2.393 66 D HA -0.013 4.628 4.640 0.000 0.000 0.232 66 D C 0.351 176.711 176.300 0.099 0.000 1.192 66 D CA 0.058 54.142 54.000 0.141 0.000 0.882 66 D CB 0.521 41.407 40.800 0.144 0.000 1.038 66 D HN 0.169 nan 8.370 nan 0.000 0.499 67 D N 2.750 123.203 120.400 0.088 0.000 2.354 67 D HA -0.135 4.506 4.640 0.000 0.000 0.216 67 D C 0.812 177.140 176.300 0.048 0.000 0.970 67 D CA 0.836 54.874 54.000 0.063 0.000 0.905 67 D CB 0.040 40.873 40.800 0.055 0.000 0.903 67 D HN 0.561 nan 8.370 nan 0.000 0.508 68 N N -0.818 117.911 118.700 0.049 0.000 2.336 68 N HA 0.039 4.779 4.740 0.000 0.000 0.189 68 N C -0.362 175.172 175.510 0.041 0.000 1.113 68 N CA -0.072 53.000 53.050 0.036 0.000 0.858 68 N CB 1.029 39.532 38.487 0.028 0.000 0.970 68 N HN -0.101 nan 8.380 nan 0.000 0.471 69 V N 0.174 120.122 119.914 0.056 0.000 2.394 69 V HA 0.443 4.563 4.120 0.000 0.000 0.282 69 V C 1.011 177.136 176.094 0.053 0.000 1.031 69 V CA -0.369 61.970 62.300 0.065 0.000 0.881 69 V CB 1.468 33.348 31.823 0.096 0.000 0.982 69 V HN 0.244 nan 8.190 nan 0.000 0.451 70 G N 3.492 112.321 108.800 0.048 0.000 2.848 70 G HA2 0.379 4.339 3.960 0.000 0.000 0.213 70 G HA3 0.379 4.339 3.960 0.000 0.000 0.213 70 G C 0.009 174.936 174.900 0.044 0.000 1.101 70 G CA 0.212 45.334 45.100 0.037 0.000 0.778 70 G HN 0.496 nan 8.290 nan 0.000 0.536 71 V N 0.615 120.567 119.914 0.065 0.000 3.087 71 V HA 0.562 4.682 4.120 0.000 0.000 0.306 71 V C -1.313 174.845 176.094 0.108 0.000 1.187 71 V CA -0.751 61.596 62.300 0.077 0.000 0.999 71 V CB 2.414 34.288 31.823 0.084 0.000 1.049 71 V HN 0.119 nan 8.190 nan 0.000 0.431 72 I N 3.605 124.238 120.570 0.105 0.000 2.498 72 I HA 0.538 4.708 4.170 0.000 0.000 0.290 72 I C -0.791 175.405 176.117 0.133 0.000 1.032 72 I CA -0.322 61.056 61.300 0.132 0.000 1.073 72 I CB 2.036 40.103 38.000 0.110 0.000 1.251 72 I HN 0.378 nan 8.210 nan 0.000 0.426 73 I N 6.123 126.788 120.570 0.158 0.000 2.359 73 I HA 0.366 4.537 4.170 0.000 0.000 0.294 73 I C -0.874 175.325 176.117 0.137 0.000 0.987 73 I CA -0.769 60.618 61.300 0.146 0.000 1.225 73 I CB 1.813 39.907 38.000 0.157 0.000 1.366 73 I HN 0.316 nan 8.210 nan 0.000 0.466 74 L N 6.531 127.856 121.223 0.170 0.000 2.313 74 L HA 0.698 5.038 4.340 0.000 0.000 0.283 74 L C -0.318 176.730 176.870 0.296 0.000 1.013 74 L CA 0.473 55.431 54.840 0.197 0.000 0.816 74 L CB 1.665 43.877 42.059 0.255 0.000 1.236 74 L HN 0.687 nan 8.230 nan 0.000 0.419 75 T N 2.315 116.946 114.554 0.127 0.000 2.711 75 T HA 0.792 5.142 4.350 0.000 0.000 0.302 75 T C -0.916 173.717 174.700 -0.112 0.000 1.373 75 T CA -0.110 62.074 62.100 0.140 0.000 1.000 75 T CB 1.300 70.246 68.868 0.130 0.000 1.483 75 T HN 0.846 nan 8.240 nan 0.000 0.499 76 G N 0.817 109.582 108.800 -0.058 0.000 2.448 76 G HA2 0.564 4.524 3.960 0.000 0.000 0.324 76 G HA3 0.564 4.524 3.960 0.000 0.000 0.324 76 G C -1.032 173.843 174.900 -0.042 0.000 1.203 76 G CA -0.465 44.571 45.100 -0.106 0.000 0.954 76 G HN 0.690 nan 8.290 nan 0.000 0.480 77 E N 0.424 120.592 120.200 -0.053 0.000 2.415 77 E HA 0.464 4.814 4.350 0.000 0.000 0.263 77 E C 0.944 177.532 176.600 -0.019 0.000 0.995 77 E CA 1.534 57.910 56.400 -0.041 0.000 0.915 77 E CB 0.228 29.902 29.700 -0.042 0.000 0.951 77 E HN 1.507 nan 8.360 nan 0.000 0.449 78 G N 4.292 113.082 108.800 -0.017 0.000 2.728 78 G HA2 -0.210 3.750 3.960 0.000 0.000 0.294 78 G HA3 -0.210 3.750 3.960 0.000 0.000 0.294 78 G C -0.118 174.784 174.900 0.004 0.000 1.342 78 G CA -0.147 44.949 45.100 -0.005 0.000 0.866 78 G HN 0.593 nan 8.290 nan 0.000 0.534 79 D N -0.224 120.178 120.400 0.003 0.000 2.398 79 D HA 0.158 4.798 4.640 0.000 0.000 0.210 79 D C 2.032 178.329 176.300 -0.005 0.000 1.094 79 D CA 0.420 54.419 54.000 -0.002 0.000 0.839 79 D CB 0.493 41.287 40.800 -0.009 0.000 0.963 79 D HN 0.499 nan 8.370 nan 0.000 0.506 80 K N 0.087 120.498 120.400 0.018 0.000 2.323 80 K HA 0.363 4.684 4.320 0.000 0.000 0.197 80 K C 0.553 177.215 176.600 0.104 0.000 1.043 80 K CA 0.263 56.577 56.287 0.044 0.000 0.997 80 K CB 1.154 33.694 32.500 0.067 0.000 0.807 80 K HN -0.046 nan 8.250 nan 0.000 0.497 81 A N 0.077 122.955 122.820 0.097 0.000 2.547 81 A HA 0.376 4.697 4.320 0.000 0.000 0.297 81 A C -0.600 177.071 177.584 0.144 0.000 1.056 81 A CA -0.757 51.371 52.037 0.152 0.000 0.688 81 A CB 0.527 19.618 19.000 0.152 0.000 1.282 81 A HN 0.112 nan 8.150 nan 0.000 0.400 82 F N 1.738 121.700 119.950 0.019 0.000 2.164 82 F HA 0.402 4.929 4.527 0.001 0.000 0.287 82 F C 0.698 176.540 175.800 0.071 0.000 1.086 82 F CA 1.015 59.029 58.000 0.025 0.000 1.249 82 F CB 0.315 39.317 39.000 0.003 0.000 1.059 82 F HN 0.922 nan 8.300 nan 0.000 0.490 83 C N 0.857 120.239 119.300 0.136 0.000 3.097 83 C HA 0.603 5.063 4.460 0.000 0.000 0.422 83 C C 0.691 175.773 174.990 0.153 0.000 0.999 83 C CA -0.485 58.562 59.018 0.048 0.000 1.235 83 C CB -0.057 27.659 27.740 -0.039 0.000 1.615 83 C HN 0.665 nan 8.230 nan 0.000 0.553 84 A N 3.538 126.382 122.820 0.040 0.000 2.238 84 A HA 0.610 4.930 4.320 0.000 0.000 0.208 84 A C 1.431 178.978 177.584 -0.062 0.000 1.177 84 A CA 1.520 53.551 52.037 -0.010 0.000 0.804 84 A CB -0.768 18.176 19.000 -0.094 0.000 0.823 84 A HN 2.765 nan 8.150 nan 0.000 0.482 85 G N -2.012 106.716 108.800 -0.121 0.000 2.466 85 G HA2 0.350 4.311 3.960 0.000 0.000 0.316 85 G HA3 0.350 4.311 3.960 0.000 0.000 0.316 85 G C 0.321 174.684 174.900 -0.895 0.000 1.270 85 G CA -0.351 44.561 45.100 -0.314 0.000 0.982 85 G HN 1.360 nan 8.290 nan 0.000 0.506 86 G N -0.241 108.010 108.800 -0.915 0.000 2.484 86 G HA2 0.444 4.404 3.960 0.000 0.000 0.235 86 G HA3 0.444 4.404 3.960 0.000 0.000 0.235 86 G C -0.028 174.623 174.900 -0.415 0.000 1.282 86 G CA 1.101 45.706 45.100 -0.824 0.000 0.857 86 G HN 0.793 nan 8.290 nan 0.000 0.571 87 D N -0.557 119.670 120.400 -0.287 0.000 2.388 87 D HA 0.421 5.061 4.640 0.000 0.000 0.254 87 D C 0.338 176.588 176.300 -0.084 0.000 1.111 87 D CA -0.397 53.511 54.000 -0.154 0.000 0.993 87 D CB 1.720 42.457 40.800 -0.106 0.000 1.118 87 D HN 0.343 nan 8.370 nan 0.000 0.502 105 H N 1.452 120.531 119.070 0.014 0.000 2.525 105 H HA 0.472 5.029 4.556 0.000 0.000 0.339 105 H C -0.043 175.330 175.328 0.075 0.000 1.109 105 H CA -0.365 55.708 56.048 0.041 0.000 1.352 105 H CB 1.178 30.938 29.762 -0.003 0.000 1.461 105 H HN 0.349 nan 8.280 nan 0.000 0.533 106 L N 4.963 125.915 121.223 -0.452 0.000 2.999 106 L HA 0.168 4.508 4.340 0.000 0.000 0.263 106 L C 1.048 177.775 176.870 -0.238 0.000 1.320 106 L CA -0.182 54.529 54.840 -0.215 0.000 0.913 106 L CB -0.010 41.970 42.059 -0.131 0.000 1.296 106 L HN 0.660 nan 8.230 nan 0.000 0.546 107 N N 0.252 118.842 118.700 -0.184 0.000 2.512 107 N HA -0.115 4.625 4.740 0.000 0.000 0.183 107 N C 1.687 177.218 175.510 0.035 0.000 1.073 107 N CA 0.707 53.754 53.050 -0.005 0.000 0.911 107 N CB 0.355 38.966 38.487 0.207 0.000 0.964 107 N HN 0.299 nan 8.380 nan 0.000 0.447 108 V N 0.628 120.556 119.914 0.023 0.000 2.594 108 V HA -0.140 3.980 4.120 0.000 0.000 0.253 108 V C 2.044 178.195 176.094 0.094 0.000 1.069 108 V CA 1.197 63.507 62.300 0.017 0.000 1.082 108 V CB -0.302 31.494 31.823 -0.046 0.000 0.680 108 V HN 0.331 nan 8.190 nan 0.000 0.469 109 L N -0.308 120.956 121.223 0.068 0.000 2.083 109 L HA -0.140 4.200 4.340 0.000 0.000 0.209 109 L C 2.345 179.283 176.870 0.113 0.000 1.083 109 L CA 1.873 56.765 54.840 0.086 0.000 0.752 109 L CB -0.859 41.216 42.059 0.027 0.000 0.899 109 L HN 0.345 nan 8.230 nan 0.000 0.433 110 D N -0.076 120.381 120.400 0.096 0.000 2.117 110 D HA -0.212 4.428 4.640 0.000 0.000 0.197 110 D C 1.866 178.255 176.300 0.149 0.000 0.987 110 D CA 1.082 55.147 54.000 0.110 0.000 0.829 110 D CB -0.281 40.577 40.800 0.096 0.000 0.961 110 D HN 0.165 nan 8.370 nan 0.000 0.460 111 F N 1.657 121.595 119.950 -0.020 0.000 2.134 111 F HA -0.138 4.389 4.527 0.000 0.000 0.299 111 F C 2.198 177.973 175.800 -0.042 0.000 1.097 111 F CA 1.377 59.344 58.000 -0.055 0.000 1.264 111 F CB -0.426 38.503 39.000 -0.118 0.000 1.001 111 F HN -0.076 nan 8.300 nan 0.000 0.479 112 Q N -0.030 119.721 119.800 -0.081 0.000 2.061 112 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 112 Q C 2.322 178.224 176.000 -0.163 0.000 0.984 112 Q CA 2.054 57.770 55.803 -0.145 0.000 0.846 112 Q CB -0.299 28.529 28.738 0.150 0.000 0.902 112 Q HN 0.442 nan 8.270 nan 0.000 0.421 113 R N 0.364 120.912 120.500 0.080 0.000 2.115 113 R HA -0.158 4.182 4.340 0.000 0.000 0.230 113 R C 2.274 178.517 176.300 -0.095 0.000 1.111 113 R CA 1.228 57.379 56.100 0.084 0.000 0.976 113 R CB -0.193 30.237 30.300 0.216 0.000 0.870 113 R HN 0.359 nan 8.270 nan 0.000 0.445 114 Q N 1.044 120.784 119.800 -0.100 0.000 2.119 114 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 114 Q C 1.991 177.859 176.000 -0.220 0.000 0.972 114 Q CA 1.182 56.921 55.803 -0.108 0.000 0.847 114 Q CB 0.072 28.811 28.738 0.002 0.000 0.903 114 Q HN 0.351 nan 8.270 nan 0.000 0.433 115 I N 0.137 120.478 120.570 -0.383 0.000 2.252 115 I HA -0.251 3.919 4.170 0.000 0.000 0.245 115 I C 2.553 178.457 176.117 -0.356 0.000 1.102 115 I CA 0.915 61.973 61.300 -0.402 0.000 1.385 115 I CB -0.187 37.487 38.000 -0.544 0.000 1.064 115 I HN 0.144 nan 8.210 nan 0.000 0.414 116 R N 1.297 121.527 120.500 -0.449 0.000 2.080 116 R HA -0.171 4.169 4.340 0.000 0.000 0.236 116 R C 2.194 178.308 176.300 -0.310 0.000 1.137 116 R CA 2.411 58.203 56.100 -0.513 0.000 0.943 116 R CB -0.931 28.904 30.300 -0.775 0.000 0.846 116 R HN 0.466 nan 8.270 nan 0.000 0.431 117 T N -2.876 111.547 114.554 -0.218 0.000 3.129 117 T HA 0.093 4.443 4.350 0.000 0.000 0.251 117 T C 0.868 175.492 174.700 -0.126 0.000 1.117 117 T CA 0.029 62.047 62.100 -0.137 0.000 1.034 117 T CB -0.989 67.832 68.868 -0.079 0.000 0.968 117 T HN 0.253 nan 8.240 nan 0.000 0.526 118 C N 4.941 124.153 119.300 -0.148 0.000 2.638 118 C HA 0.288 4.749 4.460 0.000 0.000 0.410 118 C C -0.716 174.210 174.990 -0.107 0.000 1.404 118 C CA -1.749 57.191 59.018 -0.130 0.000 1.651 118 C CB 0.479 28.143 27.740 -0.126 0.000 2.495 118 C HN 0.385 nan 8.230 nan 0.000 0.606 119 P HA 0.036 nan 4.420 nan 0.000 0.249 119 P C -0.318 176.953 177.300 -0.049 0.000 1.241 119 P CA 0.919 63.978 63.100 -0.068 0.000 0.781 119 P CB -0.069 31.594 31.700 -0.062 0.000 1.088 120 K N 0.681 121.052 120.400 -0.049 0.000 2.259 120 K HA 0.499 4.819 4.320 0.000 0.000 0.249 120 K C -2.761 173.828 176.600 -0.019 0.000 0.942 120 K CA -2.806 53.468 56.287 -0.022 0.000 0.816 120 K CB 1.139 33.635 32.500 -0.007 0.000 1.155 120 K HN -0.193 nan 8.250 nan 0.000 0.428 121 P HA 0.021 nan 4.420 nan 0.000 0.268 121 P C -0.985 176.327 177.300 0.019 0.000 1.204 121 P CA -0.278 62.827 63.100 0.009 0.000 0.768 121 P CB 0.570 32.291 31.700 0.034 0.000 0.842 122 V N 4.566 124.483 119.914 0.005 0.000 2.448 122 V HA 0.316 4.437 4.120 0.000 0.000 0.295 122 V C 0.024 176.140 176.094 0.037 0.000 1.025 122 V CA -0.624 61.686 62.300 0.017 0.000 0.859 122 V CB 2.122 33.929 31.823 -0.027 0.000 0.988 122 V HN 0.205 nan 8.190 nan 0.000 0.431 123 V N 4.135 124.090 119.914 0.068 0.000 2.417 123 V HA 0.787 4.907 4.120 0.000 0.000 0.291 123 V C 0.570 176.713 176.094 0.081 0.000 1.024 123 V CA -0.373 61.966 62.300 0.064 0.000 0.861 123 V CB 1.535 33.404 31.823 0.076 0.000 0.985 123 V HN 1.018 nan 8.190 nan 0.000 0.436 127 A N 3.284 126.098 122.820 -0.010 0.000 2.303 127 A HA 0.979 5.299 4.320 0.000 0.000 0.320 127 A C 0.843 178.383 177.584 -0.074 0.000 1.192 127 A CA 0.500 52.510 52.037 -0.045 0.000 0.821 127 A CB 1.197 20.194 19.000 -0.005 0.000 1.188 127 A HN 2.573 nan 8.150 nan 0.000 0.492 128 G N 1.163 109.856 108.800 -0.179 0.000 2.527 128 G HA2 -0.233 3.727 3.960 0.000 0.000 0.268 128 G HA3 -0.233 3.727 3.960 0.000 0.000 0.268 128 G C -0.180 174.494 174.900 -0.377 0.000 1.175 128 G CA 0.335 45.260 45.100 -0.291 0.000 0.962 128 G HN 1.068 nan 8.290 nan 0.000 0.560 129 Y N 0.970 121.203 120.300 -0.111 0.000 2.377 129 Y HA 0.489 5.039 4.550 0.001 0.000 0.330 129 Y C 1.096 176.978 175.900 -0.030 0.000 1.108 129 Y CA 0.917 58.949 58.100 -0.113 0.000 1.308 129 Y CB 1.580 40.011 38.460 -0.047 0.000 1.216 129 Y HN 0.565 nan 8.280 nan 0.000 0.518 130 S N 4.811 120.544 115.700 0.055 0.000 2.539 130 S HA 0.633 5.103 4.470 0.000 0.000 0.235 130 S C -1.203 173.596 174.600 0.331 0.000 1.326 130 S CA -0.409 57.936 58.200 0.242 0.000 1.183 130 S CB -0.531 62.677 63.200 0.013 0.000 1.073 130 S HN 0.482 nan 8.310 nan 0.000 0.480 131 I N 3.008 123.760 120.570 0.303 0.000 2.730 131 I HA 0.771 4.941 4.170 0.000 0.000 0.298 131 I C 1.020 177.261 176.117 0.206 0.000 1.089 131 I CA 0.465 61.892 61.300 0.211 0.000 1.041 131 I CB 1.593 39.656 38.000 0.104 0.000 1.235 131 I HN 0.766 nan 8.210 nan 0.000 0.423 132 G N 3.386 112.281 108.800 0.159 0.000 2.591 132 G HA2 -0.270 3.690 3.960 0.000 0.000 0.298 132 G HA3 -0.270 3.690 3.960 0.000 0.000 0.298 132 G C 1.025 176.093 174.900 0.281 0.000 1.195 132 G CA 0.520 45.721 45.100 0.168 0.000 0.989 132 G HN 1.214 nan 8.290 nan 0.000 0.551 133 G N 0.389 109.365 108.800 0.293 0.000 2.448 133 G HA2 0.224 4.184 3.960 0.000 0.000 0.219 133 G HA3 0.224 4.184 3.960 0.000 0.000 0.219 133 G C 1.807 177.025 174.900 0.530 0.000 1.127 133 G CA 1.878 47.251 45.100 0.455 0.000 0.766 133 G HN 1.782 nan 8.290 nan 0.000 0.552 134 G N -0.971 108.107 108.800 0.464 0.000 2.484 134 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 134 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 134 G C 1.505 176.750 174.900 0.575 0.000 1.130 134 G CA 0.987 46.395 45.100 0.513 0.000 0.784 134 G HN 0.551 nan 8.290 nan 0.000 0.543 135 H N 0.097 119.394 119.070 0.379 0.000 2.372 135 H HA 0.018 4.574 4.556 0.000 0.000 0.301 135 H C 2.571 178.057 175.328 0.263 0.000 1.065 135 H CA 1.195 57.479 56.048 0.393 0.000 1.364 135 H CB 0.308 30.223 29.762 0.254 0.000 1.406 135 H HN 0.163 nan 8.280 nan 0.000 0.521 136 V N 1.715 121.774 119.914 0.241 0.000 2.407 136 V HA -0.272 3.848 4.120 0.000 0.000 0.248 136 V C 2.922 179.064 176.094 0.080 0.000 1.055 136 V CA 1.343 63.736 62.300 0.156 0.000 1.049 136 V CB -0.666 31.333 31.823 0.293 0.000 0.662 136 V HN 0.336 nan 8.190 nan 0.000 0.455 137 L N -0.273 121.077 121.223 0.212 0.000 2.012 137 L HA -0.124 4.217 4.340 0.000 0.000 0.210 137 L C 1.794 178.781 176.870 0.196 0.000 1.073 137 L CA 1.475 56.445 54.840 0.217 0.000 0.748 137 L CB -0.892 41.388 42.059 0.369 0.000 0.891 137 L HN 0.648 nan 8.230 nan 0.000 0.431 142 D N 0.417 120.800 120.400 -0.029 0.000 2.117 142 D HA -0.018 4.622 4.640 0.000 0.000 0.197 142 D C 0.288 176.610 176.300 0.036 0.000 0.987 142 D CA 1.569 55.572 54.000 0.005 0.000 0.829 142 D CB 0.318 41.121 40.800 0.005 0.000 0.961 142 D HN 0.419 nan 8.370 nan 0.000 0.460 143 L N -0.858 120.386 121.223 0.036 0.000 2.376 143 L HA 0.405 4.746 4.340 0.000 0.000 0.258 143 L C -0.553 176.306 176.870 -0.017 0.000 1.013 143 L CA -0.572 54.286 54.840 0.031 0.000 0.822 143 L CB 2.681 44.792 42.059 0.088 0.000 1.388 143 L HN -0.356 nan 8.230 nan 0.000 0.413 144 T N 2.623 117.130 114.554 -0.078 0.000 2.937 144 T HA 0.541 4.891 4.350 0.000 0.000 0.297 144 T C -0.673 173.871 174.700 -0.260 0.000 0.991 144 T CA -0.348 61.679 62.100 -0.122 0.000 0.990 144 T CB 1.431 70.272 68.868 -0.046 0.000 0.991 144 T HN 0.160 nan 8.240 nan 0.000 0.440 145 I N 3.118 123.510 120.570 -0.296 0.000 2.330 145 I HA 0.641 4.811 4.170 0.000 0.000 0.289 145 I C 0.405 176.393 176.117 -0.215 0.000 1.001 145 I CA -0.979 60.094 61.300 -0.379 0.000 1.193 145 I CB 0.638 38.372 38.000 -0.443 0.000 1.345 145 I HN 0.688 nan 8.210 nan 0.000 0.461 146 A N 5.201 127.925 122.820 -0.160 0.000 2.337 146 A HA 0.881 5.201 4.320 0.000 0.000 0.329 146 A C 0.076 177.629 177.584 -0.053 0.000 1.146 146 A CA -0.550 51.453 52.037 -0.057 0.000 0.800 146 A CB 1.300 20.346 19.000 0.077 0.000 1.220 146 A HN 0.803 nan 8.150 nan 0.000 0.472 147 A N 0.816 123.607 122.820 -0.048 0.000 2.304 147 A HA 0.487 4.807 4.320 0.000 0.000 0.271 147 A C 0.693 178.257 177.584 -0.033 0.000 1.091 147 A CA -0.167 51.845 52.037 -0.042 0.000 0.812 147 A CB -0.012 18.959 19.000 -0.048 0.000 1.056 147 A HN 0.910 nan 8.150 nan 0.000 0.489 148 E N 0.607 120.790 120.200 -0.028 0.000 2.267 148 E HA -0.197 4.153 4.350 0.000 0.000 0.197 148 E C 0.831 177.406 176.600 -0.042 0.000 0.998 148 E CA 1.325 57.711 56.400 -0.022 0.000 0.830 148 E CB -0.062 29.627 29.700 -0.018 0.000 0.751 148 E HN 0.760 nan 8.360 nan 0.000 0.491 149 N N 0.635 119.291 118.700 -0.073 0.000 2.314 149 N HA 0.042 4.782 4.740 0.000 0.000 0.200 149 N C -0.178 175.211 175.510 -0.203 0.000 1.135 149 N CA 0.098 53.075 53.050 -0.121 0.000 0.835 149 N CB 0.162 38.578 38.487 -0.119 0.000 0.989 149 N HN -0.054 nan 8.380 nan 0.000 0.478 150 A N 0.955 123.666 122.820 -0.182 0.000 2.425 150 A HA 0.476 4.796 4.320 0.000 0.000 0.249 150 A C -0.180 177.155 177.584 -0.415 0.000 1.084 150 A CA -0.112 51.713 52.037 -0.354 0.000 0.781 150 A CB 0.228 19.057 19.000 -0.286 0.000 1.019 150 A HN 0.276 nan 8.150 nan 0.000 0.490 151 I N 1.855 122.013 120.570 -0.687 0.000 2.533 151 I HA 0.452 4.623 4.170 0.000 0.000 0.290 151 I C -1.098 174.694 176.117 -0.542 0.000 1.056 151 I CA -0.281 60.755 61.300 -0.439 0.000 1.057 151 I CB 1.295 39.053 38.000 -0.404 0.000 1.240 151 I HN 0.543 nan 8.210 nan 0.000 0.423 152 F N 2.949 122.938 119.950 0.064 0.000 2.546 152 F HA 0.872 5.399 4.527 0.000 0.000 0.320 152 F C 0.678 176.455 175.800 -0.038 0.000 1.076 152 F CA -0.484 57.563 58.000 0.079 0.000 0.928 152 F CB 2.518 41.603 39.000 0.141 0.000 1.189 152 F HN 0.576 nan 8.300 nan 0.000 0.465 153 G N 1.322 109.981 108.800 -0.235 0.000 2.328 153 G HA2 0.384 4.344 3.960 0.000 0.000 0.299 153 G HA3 0.384 4.344 3.960 0.000 0.000 0.299 153 G C -2.265 172.413 174.900 -0.370 0.000 1.435 153 G CA -0.964 43.956 45.100 -0.300 0.000 0.865 153 G HN 0.333 nan 8.290 nan 0.000 0.601 154 Q N -0.943 118.654 119.800 -0.339 0.000 2.195 154 Q HA 0.715 5.056 4.340 0.000 0.000 0.250 154 Q C 0.794 176.745 176.000 -0.082 0.000 0.988 154 Q CA -0.012 55.605 55.803 -0.310 0.000 0.911 154 Q CB 1.682 29.910 28.738 -0.850 0.000 1.258 154 Q HN 0.947 nan 8.270 nan 0.000 0.475 155 T N -4.837 109.737 114.554 0.033 0.000 2.992 155 T HA 0.132 4.483 4.350 0.000 0.000 0.255 155 T C 1.486 176.299 174.700 0.189 0.000 0.938 155 T CA 0.501 62.659 62.100 0.096 0.000 0.895 155 T CB -0.087 68.821 68.868 0.066 0.000 1.221 155 T HN 0.592 nan 8.240 nan 0.000 0.512 156 G N 3.495 112.483 108.800 0.314 0.000 2.859 156 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 156 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 156 G C -0.581 174.502 174.900 0.306 0.000 1.207 156 G CA 1.726 47.061 45.100 0.392 0.000 0.769 156 G HN 0.470 nan 8.290 nan 0.000 0.674 157 P HA -0.044 nan 4.420 nan 0.000 0.217 157 P C 1.646 179.039 177.300 0.154 0.000 1.148 157 P CA 1.844 65.079 63.100 0.225 0.000 0.828 157 P CB -0.074 31.767 31.700 0.235 0.000 0.783 158 K N 0.362 120.852 120.400 0.149 0.000 2.217 158 K HA -0.055 4.265 4.320 0.000 0.000 0.202 158 K C 1.186 177.834 176.600 0.080 0.000 1.051 158 K CA 1.249 57.595 56.287 0.098 0.000 0.952 158 K CB -0.092 32.457 32.500 0.082 0.000 0.736 158 K HN 0.095 nan 8.250 nan 0.000 0.453 159 V N -3.119 116.853 119.914 0.096 0.000 3.176 159 V HA 0.450 4.570 4.120 0.000 0.000 0.332 159 V C 0.418 176.564 176.094 0.086 0.000 1.414 159 V CA -0.110 62.235 62.300 0.076 0.000 1.133 159 V CB -0.037 31.825 31.823 0.065 0.000 1.088 159 V HN 0.259 nan 8.190 nan 0.000 0.473 160 G N 0.120 108.983 108.800 0.106 0.000 2.298 160 G HA2 -0.138 3.822 3.960 0.000 0.000 0.287 160 G HA3 -0.138 3.822 3.960 0.000 0.000 0.287 160 G C -0.069 174.914 174.900 0.138 0.000 1.075 160 G CA 0.762 45.930 45.100 0.113 0.000 0.960 160 G HN 1.434 nan 8.290 nan 0.000 0.502 161 S N -1.231 114.587 115.700 0.197 0.000 2.727 161 S HA 0.956 5.426 4.470 0.000 0.000 0.278 161 S C -1.008 173.792 174.600 0.333 0.000 1.186 161 S CA 0.160 58.461 58.200 0.167 0.000 0.836 161 S CB 1.385 64.627 63.200 0.070 0.000 1.186 161 S HN 1.859 nan 8.310 nan 0.000 0.499 162 F N 0.125 120.130 119.950 0.091 0.000 2.769 162 F HA 0.651 5.178 4.527 0.001 0.000 0.313 162 F C -1.839 173.956 175.800 -0.008 0.000 1.146 162 F CA -0.873 57.143 58.000 0.027 0.000 0.934 162 F CB 0.939 39.857 39.000 -0.135 0.000 1.283 162 F HN 0.455 nan 8.300 nan 0.000 0.443 163 D N 0.892 121.333 120.400 0.067 0.000 2.446 163 D HA 0.379 5.019 4.640 0.000 0.000 0.251 163 D C 0.413 176.697 176.300 -0.028 0.000 1.137 163 D CA -0.185 53.867 54.000 0.087 0.000 0.890 163 D CB 1.510 42.512 40.800 0.337 0.000 1.071 163 D HN 0.962 nan 8.370 nan 0.000 0.528 164 G N 2.030 110.891 108.800 0.101 0.000 3.233 164 G HA2 0.288 4.249 3.960 0.000 0.000 0.227 164 G HA3 0.288 4.249 3.960 0.000 0.000 0.227 164 G C 0.796 175.685 174.900 -0.019 0.000 1.175 164 G CA 0.208 45.314 45.100 0.010 0.000 0.781 164 G HN 0.486 nan 8.290 nan 0.000 0.542 165 G N -0.272 108.523 108.800 -0.009 0.000 3.286 165 G HA2 0.208 4.168 3.960 0.000 0.000 0.173 165 G HA3 0.208 4.168 3.960 0.000 0.000 0.173 165 G C 1.049 175.947 174.900 -0.004 0.000 1.704 165 G CA -0.219 44.815 45.100 -0.110 0.000 1.041 165 G HN 0.149 nan 8.290 nan 0.000 0.561 166 W N 1.317 122.664 121.300 0.077 0.000 2.392 166 W HA -0.005 4.655 4.660 0.000 0.000 0.279 166 W C 2.588 179.235 176.519 0.214 0.000 1.225 166 W CA 0.997 58.412 57.345 0.115 0.000 1.233 166 W CB -1.042 28.424 29.460 0.008 0.000 1.122 166 W HN 0.492 nan 8.180 nan 0.000 0.561 167 G N 0.078 109.141 108.800 0.439 0.000 2.462 167 G HA2 -0.074 3.886 3.960 0.000 0.000 0.220 167 G HA3 -0.074 3.886 3.960 0.000 0.000 0.220 167 G C 1.661 176.938 174.900 0.628 0.000 1.121 167 G CA 1.491 46.914 45.100 0.537 0.000 0.758 167 G HN 0.262 nan 8.290 nan 0.000 0.559 168 A N 0.880 123.915 122.820 0.358 0.000 1.997 168 A HA 0.253 4.573 4.320 0.000 0.000 0.214 168 A C 2.689 180.409 177.584 0.226 0.000 1.458 168 A CA 1.623 53.807 52.037 0.245 0.000 0.692 168 A CB -0.805 18.136 19.000 -0.099 0.000 1.145 168 A HN 0.606 nan 8.150 nan 0.000 0.515 169 S N -0.949 114.854 115.700 0.172 0.000 2.365 169 S HA -0.165 4.305 4.470 0.000 0.000 0.225 169 S C 1.206 175.952 174.600 0.243 0.000 1.039 169 S CA 1.227 59.528 58.200 0.169 0.000 1.033 169 S CB -0.859 62.423 63.200 0.136 0.000 0.887 169 S HN 0.492 nan 8.310 nan 0.000 0.447 173 R N 0.559 120.984 120.500 -0.125 0.000 2.280 173 R HA 0.248 4.588 4.340 0.000 0.000 0.207 173 R C 1.417 177.566 176.300 -0.251 0.000 1.043 173 R CA 1.181 57.176 56.100 -0.173 0.000 1.006 173 R CB -0.461 29.720 30.300 -0.198 0.000 0.885 173 R HN 0.699 nan 8.270 nan 0.000 0.467 174 I N -0.460 119.936 120.570 -0.290 0.000 2.685 174 I HA -0.091 4.079 4.170 0.000 0.000 0.251 174 I C 1.836 177.855 176.117 -0.163 0.000 1.102 174 I CA 0.632 61.776 61.300 -0.260 0.000 1.442 174 I CB 0.087 37.904 38.000 -0.305 0.000 1.194 174 I HN -0.132 nan 8.210 nan 0.000 0.448 175 V N -1.650 118.180 119.914 -0.140 0.000 3.578 175 V HA 0.607 4.727 4.120 0.000 0.000 0.290 175 V C 0.712 176.751 176.094 -0.091 0.000 1.376 175 V CA 0.145 62.376 62.300 -0.117 0.000 1.083 175 V CB -0.560 31.184 31.823 -0.132 0.000 0.911 175 V HN 0.495 nan 8.190 nan 0.000 0.433 176 G N 0.356 109.109 108.800 -0.079 0.000 2.690 176 G HA2 -0.145 3.816 3.960 0.000 0.000 0.686 176 G HA3 -0.145 3.816 3.960 0.000 0.000 0.686 176 G C -0.072 174.798 174.900 -0.051 0.000 1.277 176 G CA 0.140 45.205 45.100 -0.059 0.000 0.799 176 G HN 0.176 nan 8.290 nan 0.000 0.613 177 Q N -0.050 119.726 119.800 -0.041 0.000 2.119 177 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 177 Q C 2.635 178.596 176.000 -0.064 0.000 0.972 177 Q CA 1.546 57.324 55.803 -0.041 0.000 0.847 177 Q CB -0.144 28.577 28.738 -0.029 0.000 0.903 177 Q HN 0.607 nan 8.270 nan 0.000 0.433 178 K N 0.781 121.146 120.400 -0.058 0.000 2.026 178 K HA -0.096 4.225 4.320 0.000 0.000 0.208 178 K C 1.910 178.461 176.600 -0.082 0.000 1.048 178 K CA 0.878 57.126 56.287 -0.064 0.000 0.929 178 K CB -0.020 32.456 32.500 -0.040 0.000 0.713 178 K HN 0.051 nan 8.250 nan 0.000 0.439 179 K N 0.626 120.978 120.400 -0.079 0.000 2.097 179 K HA 0.001 4.321 4.320 0.000 0.000 0.205 179 K C 2.150 178.683 176.600 -0.112 0.000 1.050 179 K CA 1.069 57.295 56.287 -0.101 0.000 0.938 179 K CB -0.447 31.980 32.500 -0.122 0.000 0.718 179 K HN 0.117 nan 8.250 nan 0.000 0.442 180 A N 1.719 124.491 122.820 -0.079 0.000 1.902 180 A HA -0.181 4.139 4.320 0.000 0.000 0.217 180 A C 2.256 179.826 177.584 -0.024 0.000 1.181 180 A CA 1.479 53.511 52.037 -0.008 0.000 0.623 180 A CB -0.394 18.637 19.000 0.052 0.000 0.818 180 A HN 0.263 nan 8.150 nan 0.000 0.443 181 R N -0.653 119.721 120.500 -0.211 0.000 2.092 181 R HA -0.119 4.221 4.340 0.000 0.000 0.231 181 R C 2.320 178.286 176.300 -0.558 0.000 1.119 181 R CA 1.376 57.079 56.100 -0.662 0.000 0.970 181 R CB -0.286 29.559 30.300 -0.758 0.000 0.864 181 R HN 0.817 nan 8.270 nan 0.000 0.440 182 E N 1.255 121.322 120.200 -0.223 0.000 2.031 182 E HA -0.211 4.140 4.350 0.000 0.000 0.193 182 E C 1.932 178.563 176.600 0.053 0.000 0.994 182 E CA 1.271 57.646 56.400 -0.042 0.000 0.800 182 E CB -0.064 29.640 29.700 0.007 0.000 0.752 182 E HN 0.266 nan 8.360 nan 0.000 0.447 183 I N -0.277 120.283 120.570 -0.016 0.000 2.163 183 I HA -0.278 3.893 4.170 0.000 0.000 0.243 183 I C 2.066 178.171 176.117 -0.020 0.000 1.085 183 I CA 1.508 62.778 61.300 -0.049 0.000 1.347 183 I CB -0.313 37.530 38.000 -0.261 0.000 1.044 183 I HN 0.321 nan 8.210 nan 0.000 0.408 184 W N -0.470 120.877 121.300 0.078 0.000 2.443 184 W HA -0.095 4.566 4.660 0.000 0.000 0.296 184 W C 2.353 179.090 176.519 0.364 0.000 1.202 184 W CA 0.205 57.671 57.345 0.201 0.000 1.312 184 W CB -0.256 29.333 29.460 0.215 0.000 1.120 184 W HN -0.040 nan 8.180 nan 0.000 0.536 185 F N -0.539 119.589 119.950 0.296 0.000 2.206 185 F HA -0.072 4.455 4.527 0.000 0.000 0.298 185 F C 1.871 177.755 175.800 0.141 0.000 1.090 185 F CA 0.962 59.073 58.000 0.185 0.000 1.323 185 F CB -1.334 37.743 39.000 0.129 0.000 1.028 185 F HN -0.169 nan 8.300 nan 0.000 0.492 186 L N -1.850 119.562 121.223 0.316 0.000 2.408 186 L HA 0.098 4.439 4.340 0.000 0.000 0.215 186 L C 1.053 178.010 176.870 0.144 0.000 1.081 186 L CA 0.356 55.311 54.840 0.192 0.000 0.840 186 L CB -0.534 41.614 42.059 0.149 0.000 1.002 186 L HN 0.086 nan 8.230 nan 0.000 0.468 187 C N 1.166 120.559 119.300 0.154 0.000 4.300 187 C HA -0.188 4.273 4.460 0.000 0.000 0.304 187 C C 1.275 176.291 174.990 0.044 0.000 1.367 187 C CA 0.025 59.099 59.018 0.092 0.000 2.032 187 C CB -2.866 24.938 27.740 0.105 0.000 1.285 187 C HN 0.377 nan 8.230 nan 0.000 0.737 188 R N -0.288 120.230 120.500 0.031 0.000 2.541 188 R HA 0.537 4.878 4.340 0.000 0.000 0.263 188 R C 0.285 176.490 176.300 -0.157 0.000 1.112 188 R CA -0.430 55.598 56.100 -0.120 0.000 1.170 188 R CB 0.576 30.690 30.300 -0.310 0.000 1.167 188 R HN 0.548 nan 8.270 nan 0.000 0.582 189 Q N 0.534 120.177 119.800 -0.261 0.000 2.274 189 Q HA 0.325 4.665 4.340 0.000 0.000 0.260 189 Q C -1.443 174.328 176.000 -0.382 0.000 0.974 189 Q CA -0.419 55.293 55.803 -0.152 0.000 0.876 189 Q CB 1.782 30.502 28.738 -0.030 0.000 1.297 189 Q HN 0.426 nan 8.270 nan 0.000 0.446 190 Y N 0.737 121.068 120.300 0.052 0.000 2.393 190 Y HA 0.195 4.745 4.550 0.000 0.000 0.341 190 Y C 0.036 176.012 175.900 0.127 0.000 0.988 190 Y CA -1.130 57.016 58.100 0.076 0.000 1.078 190 Y CB 1.329 39.834 38.460 0.074 0.000 1.203 190 Y HN 0.668 nan 8.280 nan 0.000 0.453 191 D N 0.733 121.249 120.400 0.193 0.000 2.411 191 D HA 0.339 4.980 4.640 0.000 0.000 0.251 191 D C 1.017 177.444 176.300 0.212 0.000 1.201 191 D CA -0.247 53.838 54.000 0.142 0.000 0.996 191 D CB 0.800 41.630 40.800 0.050 0.000 1.101 191 D HN 0.558 nan 8.370 nan 0.000 0.504 192 A N -0.336 122.582 122.820 0.164 0.000 1.908 192 A HA -0.259 4.062 4.320 0.000 0.000 0.218 192 A C 2.065 179.688 177.584 0.066 0.000 1.181 192 A CA 2.199 54.337 52.037 0.167 0.000 0.627 192 A CB -1.050 18.011 19.000 0.102 0.000 0.818 192 A HN 0.597 nan 8.150 nan 0.000 0.445 193 Q N -0.241 119.588 119.800 0.049 0.000 2.119 193 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 193 Q C 2.126 178.141 176.000 0.024 0.000 0.972 193 Q CA 2.078 57.896 55.803 0.024 0.000 0.847 193 Q CB -0.397 28.354 28.738 0.022 0.000 0.903 193 Q HN 0.767 nan 8.270 nan 0.000 0.433 194 Q N -0.709 119.128 119.800 0.062 0.000 2.030 194 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 194 Q C 2.059 178.061 176.000 0.004 0.000 0.986 194 Q CA 1.591 57.444 55.803 0.084 0.000 0.843 194 Q CB -0.349 28.518 28.738 0.215 0.000 0.904 194 Q HN 0.509 nan 8.270 nan 0.000 0.420 195 A N 0.741 123.538 122.820 -0.038 0.000 1.908 195 A HA -0.196 4.124 4.320 0.000 0.000 0.218 195 A C 2.051 179.514 177.584 -0.203 0.000 1.181 195 A CA 1.308 53.206 52.037 -0.233 0.000 0.627 195 A CB -0.672 17.992 19.000 -0.560 0.000 0.818 195 A HN 0.351 nan 8.150 nan 0.000 0.445 196 L N 0.189 121.334 121.223 -0.130 0.000 2.017 196 L HA -0.065 4.275 4.340 0.000 0.000 0.208 196 L C 0.588 177.417 176.870 -0.069 0.000 1.073 196 L CA 1.469 56.252 54.840 -0.095 0.000 0.745 196 L CB -0.686 41.343 42.059 -0.051 0.000 0.894 196 L HN 0.296 nan 8.230 nan 0.000 0.432 200 L N 1.399 122.515 121.223 -0.178 0.000 2.179 200 L HA 0.441 4.782 4.340 0.000 0.000 0.208 200 L C 1.090 177.839 176.870 -0.203 0.000 1.096 200 L CA 1.543 56.260 54.840 -0.205 0.000 0.779 200 L CB 0.264 42.156 42.059 -0.279 0.000 0.922 200 L HN 0.361 nan 8.230 nan 0.000 0.443 201 V N -4.180 115.584 119.914 -0.251 0.000 3.001 201 V HA 0.504 4.624 4.120 0.000 0.000 0.314 201 V C 0.494 176.500 176.094 -0.146 0.000 1.099 201 V CA -0.652 61.511 62.300 -0.229 0.000 0.989 201 V CB 1.583 33.199 31.823 -0.345 0.000 1.040 201 V HN 0.108 nan 8.190 nan 0.000 0.434 202 N N 0.439 119.056 118.700 -0.138 0.000 2.333 202 N HA 0.193 4.934 4.740 0.000 0.000 0.178 202 N C 0.450 175.935 175.510 -0.042 0.000 1.018 202 N CA 1.252 54.265 53.050 -0.062 0.000 0.882 202 N CB 0.280 38.739 38.487 -0.047 0.000 0.984 202 N HN 0.937 nan 8.380 nan 0.000 0.434 203 T N -0.932 113.524 114.554 -0.164 0.000 2.830 203 T HA 0.459 4.809 4.350 0.000 0.000 0.322 203 T C -2.074 172.561 174.700 -0.109 0.000 1.501 203 T CA -0.669 61.380 62.100 -0.084 0.000 1.036 203 T CB 0.995 69.840 68.868 -0.040 0.000 1.379 203 T HN -0.315 nan 8.240 nan 0.000 0.493 204 V N 3.850 123.740 119.914 -0.040 0.000 2.487 204 V HA 0.812 4.932 4.120 0.000 0.000 0.298 204 V C 0.012 176.100 176.094 -0.009 0.000 1.028 204 V CA -0.538 61.743 62.300 -0.031 0.000 0.860 204 V CB 1.345 33.163 31.823 -0.009 0.000 0.991 204 V HN 0.889 nan 8.190 nan 0.000 0.427 205 V N 3.202 123.105 119.914 -0.018 0.000 3.102 205 V HA 0.794 4.915 4.120 0.000 0.000 0.312 205 V C -2.898 173.194 176.094 -0.003 0.000 1.135 205 V CA -3.045 59.257 62.300 0.003 0.000 1.022 205 V CB 2.171 34.000 31.823 0.010 0.000 1.056 205 V HN 0.623 nan 8.190 nan 0.000 0.436 206 P HA 0.125 nan 4.420 nan 0.000 0.266 206 P C 0.701 177.997 177.300 -0.008 0.000 1.195 206 P CA -0.057 63.040 63.100 -0.005 0.000 0.768 206 P CB 0.580 32.278 31.700 -0.004 0.000 0.838 207 L N 4.237 125.452 121.223 -0.014 0.000 2.043 207 L HA -0.221 4.119 4.340 0.000 0.000 0.212 207 L C 2.083 178.950 176.870 -0.005 0.000 1.075 207 L CA 2.457 57.288 54.840 -0.016 0.000 0.752 207 L CB -1.531 40.515 42.059 -0.023 0.000 0.891 207 L HN 0.431 nan 8.230 nan 0.000 0.432 208 A N -1.342 121.475 122.820 -0.004 0.000 2.070 208 A HA -0.149 4.172 4.320 0.000 0.000 0.220 208 A C 1.552 179.142 177.584 0.009 0.000 1.159 208 A CA 1.728 53.766 52.037 0.001 0.000 0.656 208 A CB -0.543 18.454 19.000 -0.004 0.000 0.800 208 A HN 0.583 nan 8.150 nan 0.000 0.453 209 D N -1.070 119.336 120.400 0.010 0.000 2.402 209 D HA 0.123 4.764 4.640 0.000 0.000 0.216 209 D C 1.364 177.690 176.300 0.044 0.000 1.128 209 D CA -0.246 53.767 54.000 0.023 0.000 0.833 209 D CB 0.356 41.163 40.800 0.011 0.000 0.971 209 D HN 0.286 nan 8.370 nan 0.000 0.503 210 L N 1.591 122.831 121.223 0.029 0.000 1.990 210 L HA -0.191 4.149 4.340 0.000 0.000 0.213 210 L C 2.105 179.008 176.870 0.055 0.000 1.072 210 L CA 2.032 56.886 54.840 0.023 0.000 0.755 210 L CB -0.386 41.678 42.059 0.008 0.000 0.889 210 L HN -0.005 nan 8.230 nan 0.000 0.432 211 E N -0.703 119.546 120.200 0.082 0.000 2.072 211 E HA -0.280 4.070 4.350 0.000 0.000 0.191 211 E C 2.305 179.007 176.600 0.171 0.000 0.985 211 E CA 1.231 57.712 56.400 0.135 0.000 0.801 211 E CB -0.225 29.571 29.700 0.160 0.000 0.750 211 E HN 0.523 nan 8.360 nan 0.000 0.452 212 K N 0.309 120.805 120.400 0.160 0.000 2.044 212 K HA -0.227 4.093 4.320 0.000 0.000 0.210 212 K C 1.883 178.665 176.600 0.303 0.000 1.049 212 K CA 1.784 58.200 56.287 0.214 0.000 0.927 212 K CB -0.000 32.588 32.500 0.147 0.000 0.713 212 K HN 0.080 nan 8.250 nan 0.000 0.443 213 E N 0.143 120.496 120.200 0.255 0.000 2.072 213 E HA -0.091 4.259 4.350 0.000 0.000 0.190 213 E C 2.160 178.906 176.600 0.243 0.000 0.982 213 E CA 1.408 57.992 56.400 0.307 0.000 0.803 213 E CB -0.525 29.299 29.700 0.206 0.000 0.755 213 E HN 0.388 nan 8.360 nan 0.000 0.453 214 T N 1.717 116.338 114.554 0.112 0.000 2.684 214 T HA -0.124 4.226 4.350 0.000 0.000 0.267 214 T C 2.175 176.992 174.700 0.194 0.000 1.036 214 T CA 1.504 63.655 62.100 0.084 0.000 1.148 214 T CB -0.347 68.560 68.868 0.065 0.000 0.863 214 T HN -0.033 nan 8.240 nan 0.000 0.436 215 V N 1.658 121.690 119.914 0.197 0.000 2.407 215 V HA -0.176 3.944 4.120 0.000 0.000 0.248 215 V C 2.648 178.817 176.094 0.126 0.000 1.055 215 V CA 1.691 64.088 62.300 0.162 0.000 1.049 215 V CB -0.674 31.230 31.823 0.136 0.000 0.662 215 V HN 0.397 nan 8.190 nan 0.000 0.455 216 R N -1.113 119.471 120.500 0.141 0.000 2.073 216 R HA -0.222 4.118 4.340 0.000 0.000 0.234 216 R C 2.165 178.522 176.300 0.096 0.000 1.134 216 R CA 2.303 58.413 56.100 0.016 0.000 0.952 216 R CB -0.383 29.867 30.300 -0.084 0.000 0.850 216 R HN 0.531 nan 8.270 nan 0.000 0.433 217 W N 0.600 121.885 121.300 -0.025 0.000 2.338 217 W HA -0.167 4.493 4.660 0.000 0.000 0.304 217 W C 2.607 179.121 176.519 -0.008 0.000 1.212 217 W CA 0.813 58.151 57.345 -0.012 0.000 1.264 217 W CB -0.981 28.487 29.460 0.013 0.000 1.142 217 W HN 0.187 nan 8.180 nan 0.000 0.512 218 C N -0.612 118.829 119.300 0.235 0.000 2.429 218 C HA -0.168 4.292 4.460 0.000 0.000 0.277 218 C C 2.586 177.614 174.990 0.064 0.000 1.262 218 C CA 0.912 60.014 59.018 0.140 0.000 1.733 218 C CB -1.295 26.524 27.740 0.132 0.000 2.010 218 C HN 0.322 nan 8.230 nan 0.000 0.483 219 R N 0.557 121.076 120.500 0.032 0.000 2.120 219 R HA -0.037 4.304 4.340 0.000 0.000 0.234 219 R C 1.085 177.361 176.300 -0.041 0.000 1.123 219 R CA 0.705 56.794 56.100 -0.018 0.000 0.975 219 R CB -0.170 30.103 30.300 -0.046 0.000 0.866 219 R HN 0.699 nan 8.270 nan 0.000 0.446 223 Q N 0.602 120.387 119.800 -0.025 0.000 2.369 223 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 223 Q C 0.284 176.270 176.000 -0.023 0.000 0.963 223 Q CA 0.800 56.587 55.803 -0.028 0.000 0.894 223 Q CB -0.190 28.523 28.738 -0.041 0.000 0.965 223 Q HN 0.448 nan 8.270 nan 0.000 0.475 224 N N 0.424 119.112 118.700 -0.020 0.000 2.458 224 N HA 0.061 4.801 4.740 0.000 0.000 0.271 224 N C -0.477 175.028 175.510 -0.008 0.000 1.210 224 N CA -0.227 52.813 53.050 -0.016 0.000 0.978 224 N CB 0.750 39.225 38.487 -0.019 0.000 1.206 224 N HN -0.088 nan 8.380 nan 0.000 0.536 225 S N 1.387 117.084 115.700 -0.006 0.000 2.498 225 S HA 0.165 4.635 4.470 0.000 0.000 0.281 225 S C -2.080 172.521 174.600 0.001 0.000 1.265 225 S CA -1.045 57.154 58.200 -0.001 0.000 1.071 225 S CB -0.116 63.084 63.200 0.001 0.000 0.894 225 S HN 0.258 nan 8.310 nan 0.000 0.491 229 L N 0.615 121.836 121.223 -0.003 0.000 2.046 229 L HA -0.110 4.230 4.340 0.000 0.000 0.208 229 L C 2.628 179.493 176.870 -0.009 0.000 1.077 229 L CA 2.025 56.862 54.840 -0.004 0.000 0.747 229 L CB -0.421 41.637 42.059 -0.001 0.000 0.896 229 L HN 0.597 nan 8.230 nan 0.000 0.432 230 R N -0.217 120.278 120.500 -0.009 0.000 2.083 230 R HA -0.213 4.127 4.340 0.000 0.000 0.237 230 R C 2.393 178.685 176.300 -0.014 0.000 1.137 230 R CA 2.299 58.389 56.100 -0.015 0.000 0.951 230 R CB -0.496 29.797 30.300 -0.012 0.000 0.851 230 R HN 0.409 nan 8.270 nan 0.000 0.434 231 C N 0.435 119.731 119.300 -0.007 0.000 2.440 231 C HA -0.006 4.454 4.460 0.000 0.000 0.278 231 C C 2.625 177.611 174.990 -0.007 0.000 1.295 231 C CA 0.359 59.374 59.018 -0.005 0.000 1.738 231 C CB -0.849 26.891 27.740 0.001 0.000 1.987 231 C HN 0.505 nan 8.230 nan 0.000 0.492 232 L N 0.740 121.959 121.223 -0.007 0.000 2.056 232 L HA -0.135 4.206 4.340 0.000 0.000 0.207 232 L C 2.649 179.514 176.870 -0.009 0.000 1.078 232 L CA 1.484 56.321 54.840 -0.006 0.000 0.749 232 L CB -0.581 41.475 42.059 -0.004 0.000 0.901 232 L HN 0.350 nan 8.230 nan 0.000 0.433 233 K N 0.352 120.742 120.400 -0.017 0.000 2.057 233 K HA -0.198 4.122 4.320 0.000 0.000 0.207 233 K C 2.132 178.710 176.600 -0.036 0.000 1.049 233 K CA 1.403 57.673 56.287 -0.029 0.000 0.931 233 K CB -0.111 32.364 32.500 -0.042 0.000 0.714 233 K HN 0.261 nan 8.250 nan 0.000 0.440 234 A N 0.965 123.766 122.820 -0.031 0.000 1.902 234 A HA -0.105 4.215 4.320 0.000 0.000 0.217 234 A C 2.326 179.902 177.584 -0.015 0.000 1.181 234 A CA 1.880 53.900 52.037 -0.028 0.000 0.623 234 A CB -0.847 18.140 19.000 -0.021 0.000 0.818 234 A HN 0.492 nan 8.150 nan 0.000 0.443 235 A N -0.457 122.359 122.820 -0.008 0.000 1.933 235 A HA -0.010 4.311 4.320 0.000 0.000 0.218 235 A C 2.159 179.747 177.584 0.007 0.000 1.175 235 A CA 1.484 53.521 52.037 -0.000 0.000 0.628 235 A CB -0.522 18.478 19.000 -0.000 0.000 0.814 235 A HN 0.472 nan 8.150 nan 0.000 0.444 236 L N -0.486 120.741 121.223 0.006 0.000 2.072 236 L HA -0.143 4.198 4.340 0.000 0.000 0.205 236 L C 2.214 179.103 176.870 0.030 0.000 1.079 236 L CA 0.955 55.808 54.840 0.022 0.000 0.752 236 L CB -0.545 41.528 42.059 0.023 0.000 0.906 236 L HN 0.307 nan 8.230 nan 0.000 0.436 237 N N 0.532 119.228 118.700 -0.006 0.000 2.166 237 N HA -0.155 4.585 4.740 0.000 0.000 0.186 237 N C 1.835 177.360 175.510 0.026 0.000 1.019 237 N CA 1.478 54.515 53.050 -0.022 0.000 0.856 237 N CB -0.336 38.105 38.487 -0.076 0.000 0.993 237 N HN 0.294 nan 8.380 nan 0.000 0.426 238 A N 0.403 123.236 122.820 0.022 0.000 2.070 238 A HA -0.147 4.173 4.320 0.000 0.000 0.220 238 A C 1.819 179.429 177.584 0.044 0.000 1.159 238 A CA 1.514 53.570 52.037 0.031 0.000 0.656 238 A CB -0.465 18.546 19.000 0.018 0.000 0.800 238 A HN 0.216 nan 8.150 nan 0.000 0.453 239 D N -1.662 118.768 120.400 0.050 0.000 2.348 239 D HA -0.049 4.592 4.640 0.000 0.000 0.216 239 D C 1.364 177.713 176.300 0.082 0.000 0.970 239 D CA 1.329 55.362 54.000 0.056 0.000 0.889 239 D CB -0.143 40.688 40.800 0.052 0.000 0.912 239 D HN 0.427 nan 8.370 nan 0.000 0.524 240 C N -0.815 118.552 119.300 0.111 0.000 2.937 240 C HA 0.244 4.705 4.460 0.000 0.000 0.426 240 C C 1.071 176.159 174.990 0.162 0.000 1.321 240 C CA -0.386 58.730 59.018 0.163 0.000 2.082 240 C CB 0.039 27.932 27.740 0.255 0.000 2.834 240 C HN 0.159 nan 8.230 nan 0.000 0.593 241 D N 0.984 121.470 120.400 0.143 0.000 2.358 241 D HA 0.309 4.950 4.640 0.000 0.000 0.224 241 D C 1.502 177.852 176.300 0.084 0.000 1.123 241 D CA 0.975 55.064 54.000 0.148 0.000 0.833 241 D CB -0.183 40.725 40.800 0.180 0.000 0.946 241 D HN 0.494 nan 8.370 nan 0.000 0.505 242 G N 1.806 110.642 108.800 0.060 0.000 2.661 242 G HA2 -0.447 3.514 3.960 0.000 0.000 0.327 242 G HA3 -0.447 3.514 3.960 0.000 0.000 0.327 242 G C 1.047 175.966 174.900 0.030 0.000 1.320 242 G CA 0.566 45.688 45.100 0.036 0.000 0.997 242 G HN 0.350 nan 8.290 nan 0.000 0.543 243 Q N 0.144 119.957 119.800 0.021 0.000 2.226 243 Q HA 0.081 4.421 4.340 0.000 0.000 0.204 243 Q C 3.150 179.164 176.000 0.023 0.000 0.975 243 Q CA 1.709 57.522 55.803 0.017 0.000 0.866 243 Q CB -0.284 28.460 28.738 0.010 0.000 0.915 243 Q HN 0.774 nan 8.270 nan 0.000 0.440 244 A N 0.792 123.633 122.820 0.034 0.000 1.930 244 A HA -0.090 4.230 4.320 0.000 0.000 0.217 244 A C 2.257 179.867 177.584 0.043 0.000 1.175 244 A CA 1.551 53.616 52.037 0.046 0.000 0.627 244 A CB -0.968 18.077 19.000 0.075 0.000 0.815 244 A HN 0.470 nan 8.150 nan 0.000 0.443 245 G N -0.253 108.575 108.800 0.047 0.000 2.408 245 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 245 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 245 G C 1.521 176.432 174.900 0.018 0.000 1.150 245 G CA 0.919 46.038 45.100 0.033 0.000 0.776 245 G HN 0.427 nan 8.290 nan 0.000 0.542 246 L N -0.056 121.177 121.223 0.017 0.000 2.093 246 L HA -0.100 4.241 4.340 0.000 0.000 0.208 246 L C 2.946 179.820 176.870 0.006 0.000 1.085 246 L CA 1.179 56.024 54.840 0.009 0.000 0.755 246 L CB -0.432 41.631 42.059 0.007 0.000 0.904 246 L HN 0.289 nan 8.230 nan 0.000 0.435 247 Q N 0.632 120.438 119.800 0.010 0.000 2.096 247 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 247 Q C 1.953 177.956 176.000 0.004 0.000 0.982 247 Q CA 1.873 57.681 55.803 0.008 0.000 0.850 247 Q CB 0.055 28.800 28.738 0.012 0.000 0.901 247 Q HN 0.589 nan 8.270 nan 0.000 0.422 248 E N 0.226 120.427 120.200 0.003 0.000 2.072 248 E HA -0.155 4.196 4.350 0.000 0.000 0.191 248 E C 2.277 178.874 176.600 -0.005 0.000 0.985 248 E CA 0.916 57.313 56.400 -0.006 0.000 0.801 248 E CB -0.082 29.610 29.700 -0.014 0.000 0.750 248 E HN 0.359 nan 8.360 nan 0.000 0.452 249 L N 0.764 121.986 121.223 -0.003 0.000 1.994 249 L HA -0.203 4.137 4.340 0.000 0.000 0.208 249 L C 2.654 179.523 176.870 -0.001 0.000 1.071 249 L CA 1.209 56.047 54.840 -0.003 0.000 0.745 249 L CB -0.523 41.535 42.059 -0.002 0.000 0.892 249 L HN 0.149 nan 8.230 nan 0.000 0.431 250 A N 0.101 122.921 122.820 -0.000 0.000 1.972 250 A HA -0.128 4.192 4.320 0.000 0.000 0.219 250 A C 2.362 179.953 177.584 0.011 0.000 1.169 250 A CA 1.659 53.697 52.037 0.001 0.000 0.635 250 A CB -1.191 17.809 19.000 -0.000 0.000 0.810 250 A HN 0.484 nan 8.150 nan 0.000 0.446 251 G N 0.029 108.833 108.800 0.006 0.000 2.418 251 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 251 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 251 G C 1.444 176.349 174.900 0.007 0.000 1.158 251 G CA 1.011 46.113 45.100 0.003 0.000 0.771 251 G HN 0.541 nan 8.290 nan 0.000 0.545 252 N N 1.287 119.992 118.700 0.008 0.000 2.142 252 N HA -0.078 4.662 4.740 0.000 0.000 0.186 252 N C 2.571 178.104 175.510 0.039 0.000 1.023 252 N CA 1.273 54.332 53.050 0.016 0.000 0.852 252 N CB -0.530 37.961 38.487 0.008 0.000 0.998 252 N HN 0.295 nan 8.380 nan 0.000 0.424 253 A N 0.887 123.728 122.820 0.035 0.000 1.908 253 A HA -0.084 4.237 4.320 0.000 0.000 0.218 253 A C 1.583 179.239 177.584 0.119 0.000 1.181 253 A CA 1.259 53.325 52.037 0.048 0.000 0.627 253 A CB -0.996 18.006 19.000 0.003 0.000 0.818 253 A HN 0.272 nan 8.150 nan 0.000 0.445 257 F N 1.604 121.619 119.950 0.107 0.000 2.134 257 F HA -0.016 4.512 4.527 0.000 0.000 0.299 257 F C 1.367 177.205 175.800 0.062 0.000 1.097 257 F CA 0.991 59.030 58.000 0.066 0.000 1.264 257 F CB -0.270 38.764 39.000 0.056 0.000 1.001 257 F HN -0.126 nan 8.300 nan 0.000 0.479 261 E N 0.897 121.076 120.200 -0.036 0.000 2.077 261 E HA -0.126 4.224 4.350 0.000 0.000 0.193 261 E C 1.743 178.252 176.600 -0.152 0.000 0.989 261 E CA 2.300 58.703 56.400 0.005 0.000 0.800 261 E CB -0.205 29.602 29.700 0.179 0.000 0.746 261 E HN 0.783 nan 8.360 nan 0.000 0.452 262 E N -0.834 119.108 120.200 -0.431 0.000 2.085 262 E HA -0.145 4.206 4.350 0.000 0.000 0.194 262 E C 1.932 178.212 176.600 -0.533 0.000 0.994 262 E CA 1.305 57.165 56.400 -0.900 0.000 0.801 262 E CB -0.589 28.645 29.700 -0.777 0.000 0.743 262 E HN 0.389 nan 8.360 nan 0.000 0.453 263 G N -0.222 108.097 108.800 -0.800 0.000 2.509 263 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 263 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 263 G C 1.266 175.754 174.900 -0.686 0.000 1.124 263 G CA 0.410 44.736 45.100 -1.290 0.000 0.776 263 G HN 0.288 nan 8.290 nan 0.000 0.547 264 Q N -0.689 118.885 119.800 -0.376 0.000 2.396 264 Q HA 0.082 4.422 4.340 0.000 0.000 0.209 264 Q C 2.107 178.037 176.000 -0.116 0.000 0.906 264 Q CA 0.430 56.110 55.803 -0.206 0.000 0.927 264 Q CB 0.259 28.932 28.738 -0.108 0.000 1.069 264 Q HN 0.459 nan 8.270 nan 0.000 0.523 265 E N 1.054 121.199 120.200 -0.092 0.000 2.153 265 E HA -0.154 4.196 4.350 0.000 0.000 0.194 265 E C 1.770 178.313 176.600 -0.096 0.000 0.988 265 E CA 1.742 58.110 56.400 -0.054 0.000 0.811 265 E CB -0.472 29.219 29.700 -0.014 0.000 0.746 265 E HN 0.325 nan 8.360 nan 0.000 0.466 266 G N 0.612 109.376 108.800 -0.060 0.000 2.453 266 G HA2 -0.305 3.655 3.960 0.000 0.000 0.215 266 G HA3 -0.305 3.655 3.960 0.000 0.000 0.215 266 G C 1.700 176.607 174.900 0.012 0.000 1.201 266 G CA 0.906 46.005 45.100 -0.002 0.000 0.784 266 G HN 0.260 nan 8.290 nan 0.000 0.545 267 R N 0.243 120.731 120.500 -0.019 0.000 2.096 267 R HA -0.063 4.277 4.340 0.000 0.000 0.235 267 R C 2.478 178.839 176.300 0.102 0.000 1.127 267 R CA 1.278 57.409 56.100 0.052 0.000 0.968 267 R CB -0.269 30.043 30.300 0.019 0.000 0.861 267 R HN 0.277 nan 8.270 nan 0.000 0.440 268 N N 0.910 119.632 118.700 0.037 0.000 2.084 268 N HA -0.133 4.607 4.740 0.000 0.000 0.190 268 N C 1.715 177.242 175.510 0.027 0.000 1.030 268 N CA 1.548 54.615 53.050 0.027 0.000 0.849 268 N CB -0.516 37.971 38.487 0.001 0.000 1.012 268 N HN 0.200 nan 8.380 nan 0.000 0.423 269 A N 0.806 123.636 122.820 0.017 0.000 1.892 269 A HA -0.190 4.130 4.320 0.000 0.000 0.218 269 A C 2.177 179.795 177.584 0.056 0.000 1.188 269 A CA 1.356 53.399 52.037 0.010 0.000 0.631 269 A CB -1.118 17.875 19.000 -0.013 0.000 0.822 269 A HN 0.297 nan 8.150 nan 0.000 0.447 270 F N 1.462 121.397 119.950 -0.026 0.000 2.046 270 F HA -0.228 4.300 4.527 0.000 0.000 0.297 270 F C 2.116 177.910 175.800 -0.010 0.000 1.123 270 F CA 2.217 60.210 58.000 -0.011 0.000 1.199 270 F CB -0.464 38.535 39.000 -0.001 0.000 0.972 270 F HN 0.224 nan 8.300 nan 0.000 0.474 271 N N 0.488 119.206 118.700 0.030 0.000 2.132 271 N HA -0.239 4.501 4.740 0.000 0.000 0.191 271 N C 1.491 176.915 175.510 -0.143 0.000 1.015 271 N CA 1.934 54.939 53.050 -0.074 0.000 0.864 271 N CB -0.596 37.909 38.487 0.031 0.000 1.006 271 N HN 0.601 nan 8.380 nan 0.000 0.430 272 Q N 0.237 119.979 119.800 -0.096 0.000 2.360 272 Q HA 0.167 4.508 4.340 0.000 0.000 0.202 272 Q C -0.413 175.519 176.000 -0.114 0.000 0.915 272 Q CA -0.155 55.595 55.803 -0.089 0.000 0.943 272 Q CB 0.238 28.946 28.738 -0.051 0.000 1.064 272 Q HN 0.172 nan 8.270 nan 0.000 0.511 273 K N 1.872 122.164 120.400 -0.180 0.000 3.356 273 K HA -0.259 4.062 4.320 0.000 0.000 0.270 273 K C -0.398 176.155 176.600 -0.079 0.000 0.901 273 K CA 0.730 56.914 56.287 -0.172 0.000 0.688 273 K CB -1.246 31.118 32.500 -0.226 0.000 1.460 273 K HN 0.408 nan 8.250 nan 0.000 0.458 274 R N -1.393 119.079 120.500 -0.046 0.000 2.930 274 R HA 0.426 4.766 4.340 0.000 0.000 0.257 274 R C -0.726 175.567 176.300 -0.012 0.000 1.107 274 R CA -1.364 54.718 56.100 -0.030 0.000 0.999 274 R CB 0.753 31.030 30.300 -0.039 0.000 1.209 274 R HN -0.167 nan 8.270 nan 0.000 0.486 275 Q N 0.587 120.379 119.800 -0.014 0.000 2.299 275 Q HA 0.338 4.678 4.340 0.000 0.000 0.246 275 Q C -2.166 173.803 176.000 -0.052 0.000 0.935 275 Q CA -2.082 53.717 55.803 -0.007 0.000 0.887 275 Q CB 0.616 29.357 28.738 0.004 0.000 1.223 275 Q HN 0.421 nan 8.270 nan 0.000 0.439 276 P HA 0.026 nan 4.420 nan 0.000 0.268 276 P C -0.730 176.394 177.300 -0.294 0.000 1.205 276 P CA 0.098 63.047 63.100 -0.251 0.000 0.771 276 P CB 0.485 32.044 31.700 -0.235 0.000 0.858 277 D N 2.043 122.202 120.400 -0.401 0.000 2.440 277 D HA 0.236 4.877 4.640 0.000 0.000 0.252 277 D C -0.607 175.565 176.300 -0.214 0.000 1.180 277 D CA -0.418 53.449 54.000 -0.222 0.000 0.894 277 D CB -0.043 40.684 40.800 -0.122 0.000 1.111 277 D HN 0.124 nan 8.370 nan 0.000 0.544 278 F N 1.380 121.451 119.950 0.202 0.000 2.693 278 F HA 0.060 4.587 4.527 0.000 0.000 0.303 278 F C 2.452 178.401 175.800 0.247 0.000 1.097 278 F CA -0.113 58.125 58.000 0.397 0.000 1.330 278 F CB 0.178 39.357 39.000 0.298 0.000 1.067 278 F HN 0.318 nan 8.300 nan 0.000 0.565 279 S N 1.003 116.817 115.700 0.189 0.000 2.383 279 S HA -0.259 4.211 4.470 0.000 0.000 0.229 279 S C 2.176 176.776 174.600 -0.001 0.000 1.030 279 S CA 1.269 59.522 58.200 0.089 0.000 1.002 279 S CB -0.424 62.792 63.200 0.028 0.000 0.829 279 S HN 0.459 nan 8.310 nan 0.000 0.467 280 K N 1.316 121.610 120.400 -0.177 0.000 2.283 280 K HA 0.019 4.340 4.320 0.000 0.000 0.202 280 K C 0.022 176.437 176.600 -0.308 0.000 1.048 280 K CA 0.253 56.348 56.287 -0.319 0.000 0.948 280 K CB -0.885 31.317 32.500 -0.497 0.000 0.742 280 K HN 0.504 nan 8.250 nan 0.000 0.458 281 F N 3.169 123.176 119.950 0.095 0.000 2.443 281 F HA 0.175 4.702 4.527 0.000 0.000 0.353 281 F C 1.035 176.880 175.800 0.074 0.000 1.101 281 F CA -0.766 57.293 58.000 0.098 0.000 1.226 281 F CB 0.530 39.622 39.000 0.153 0.000 1.140 281 F HN -0.303 nan 8.300 nan 0.000 0.557 282 K N 2.910 123.440 120.400 0.217 0.000 2.319 282 K HA 0.181 4.501 4.320 0.000 0.000 0.265 282 K C 0.004 176.677 176.600 0.122 0.000 1.000 282 K CA -0.145 56.220 56.287 0.129 0.000 0.943 282 K CB 0.488 33.045 32.500 0.096 0.000 0.950 282 K HN 0.638 nan 8.250 nan 0.000 0.485 283 R N 2.714 123.261 120.500 0.079 0.000 2.575 283 R HA 0.199 4.539 4.340 0.000 0.000 0.281 283 R C -0.329 175.991 176.300 0.034 0.000 1.272 283 R CA -0.626 55.506 56.100 0.054 0.000 1.417 283 R CB 0.231 30.558 30.300 0.044 0.000 1.121 283 R HN 0.476 nan 8.270 nan 0.000 0.583 284 N N 3.232 121.952 118.700 0.032 0.000 2.344 284 N HA 0.083 4.823 4.740 0.000 0.000 0.236 284 N C -1.274 174.241 175.510 0.008 0.000 1.279 284 N CA -0.399 52.664 53.050 0.021 0.000 0.882 284 N CB 0.152 38.652 38.487 0.022 0.000 1.110 284 N HN 0.368 nan 8.380 nan 0.000 0.436 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.101 63.100 0.002 0.000 0.800 285 P CB 0.000 31.702 31.700 0.004 0.000 0.726