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 2qbk_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N 0.433 120.828 120.400 -0.007 0.000 2.571 2 K HA 0.696 5.016 4.320 -0.000 0.000 0.252 2 K C -2.090 174.507 176.600 -0.006 0.000 0.956 2 K CA -0.454 55.828 56.287 -0.008 0.000 0.822 2 K CB 1.617 34.109 32.500 -0.013 0.000 1.286 2 K HN 0.273 nan 8.250 nan 0.000 0.439 3 K N 1.119 121.516 120.400 -0.005 0.000 2.729 3 K HA 0.391 4.711 4.320 -0.000 0.000 0.269 3 K C -1.571 175.027 176.600 -0.004 0.000 1.065 3 K CA -0.550 55.736 56.287 -0.002 0.000 1.000 3 K CB 2.127 34.626 32.500 -0.002 0.000 1.283 3 K HN 0.458 nan 8.250 nan 0.000 0.491 4 V N 2.554 122.467 119.914 -0.002 0.000 3.049 4 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 4 V C -0.927 175.167 176.094 -0.001 0.000 1.148 4 V CA -0.765 61.532 62.300 -0.004 0.000 0.990 4 V CB 2.111 33.932 31.823 -0.004 0.000 1.039 4 V HN 0.843 nan 8.190 nan 0.000 0.430 5 Q N 4.551 124.347 119.800 -0.007 0.000 2.681 5 Q HA 0.362 4.702 4.340 -0.000 0.000 0.286 5 Q C 0.178 176.182 176.000 0.006 0.000 1.231 5 Q CA 0.550 56.347 55.803 -0.010 0.000 1.043 5 Q CB 0.098 28.825 28.738 -0.019 0.000 1.336 5 Q HN 2.514 nan 8.270 nan 0.000 0.516 6 A N -0.301 122.519 122.820 0.001 0.000 2.435 6 A HA -0.054 4.266 4.320 -0.000 0.000 0.686 6 A C -0.321 177.330 177.584 0.110 0.000 0.138 6 A CA -0.000 52.054 52.037 0.029 0.000 0.024 6 A CB -1.705 17.321 19.000 0.043 0.000 3.974 6 A HN 2.058 nan 8.150 nan 0.000 0.548 7 Y N -0.713 119.535 120.300 -0.087 0.000 2.903 7 Y HA -0.030 4.520 4.550 0.000 0.000 0.119 7 Y C 0.470 176.318 175.900 -0.085 0.000 1.882 7 Y CA 1.770 59.822 58.100 -0.080 0.000 1.019 7 Y CB -1.100 37.335 38.460 -0.041 0.000 1.646 7 Y HN 2.256 nan 8.280 nan 0.000 0.329 8 V N 1.869 121.657 119.914 -0.209 0.000 2.997 8 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 8 V C 0.011 175.951 176.094 -0.257 0.000 1.066 8 V CA -1.079 61.108 62.300 -0.189 0.000 1.039 8 V CB 2.062 33.749 31.823 -0.227 0.000 1.081 8 V HN 0.481 nan 8.190 nan 0.000 0.467 9 K N 3.147 123.453 120.400 -0.157 0.000 2.468 9 K HA 0.845 5.165 4.320 -0.000 0.000 0.252 9 K C -1.619 174.913 176.600 -0.114 0.000 0.932 9 K CA -0.660 55.549 56.287 -0.130 0.000 0.794 9 K CB 2.109 34.586 32.500 -0.039 0.000 1.241 9 K HN 0.813 nan 8.250 nan 0.000 0.428 10 L N -1.557 119.598 121.223 -0.114 0.000 2.653 10 L HA 0.406 4.746 4.340 -0.000 0.000 0.257 10 L C -1.479 175.349 176.870 -0.070 0.000 0.969 10 L CA -0.852 53.929 54.840 -0.098 0.000 0.869 10 L CB 1.752 43.726 42.059 -0.141 0.000 1.439 10 L HN 0.518 nan 8.230 nan 0.000 0.414 11 Q N 1.528 121.303 119.800 -0.042 0.000 2.466 11 Q HA 0.672 5.013 4.340 -0.000 0.000 0.242 11 Q C -0.887 175.105 176.000 -0.013 0.000 1.046 11 Q CA -0.574 55.224 55.803 -0.008 0.000 0.841 11 Q CB 2.461 31.206 28.738 0.011 0.000 1.193 11 Q HN 0.605 nan 8.270 nan 0.000 0.508 12 V N 1.451 121.348 119.914 -0.028 0.000 2.667 12 V HA 0.780 4.900 4.120 -0.000 0.000 0.308 12 V C -0.103 176.063 176.094 0.120 0.000 1.048 12 V CA -0.571 61.720 62.300 -0.015 0.000 0.928 12 V CB 1.558 33.285 31.823 -0.159 0.000 1.004 12 V HN 0.867 nan 8.190 nan 0.000 0.444 13 A N 4.521 127.410 122.820 0.116 0.000 2.521 13 A HA 0.508 4.828 4.320 -0.000 0.000 0.237 13 A C 1.560 179.286 177.584 0.236 0.000 1.087 13 A CA 0.800 52.919 52.037 0.137 0.000 0.777 13 A CB -0.301 18.748 19.000 0.083 0.000 1.035 13 A HN 1.902 nan 8.150 nan 0.000 0.510 14 A N 1.093 123.992 122.820 0.131 0.000 1.821 14 A HA 0.266 4.586 4.320 -0.000 0.000 0.215 14 A C 1.644 179.222 177.584 -0.010 0.000 1.216 14 A CA 1.684 53.749 52.037 0.048 0.000 0.615 14 A CB -1.202 17.796 19.000 -0.002 0.000 0.862 14 A HN 1.861 nan 8.150 nan 0.000 0.450 15 G N -0.975 107.820 108.800 -0.009 0.000 3.727 15 G HA2 0.507 4.467 3.960 -0.000 0.000 0.301 15 G HA3 0.507 4.467 3.960 -0.000 0.000 0.301 15 G C -0.572 174.337 174.900 0.015 0.000 1.128 15 G CA 0.151 45.236 45.100 -0.025 0.000 1.545 15 G HN 0.464 nan 8.290 nan 0.000 0.555 16 M N 1.174 120.809 119.600 0.057 0.000 2.447 16 M HA 0.634 5.114 4.480 -0.000 0.000 0.292 16 M C -1.500 174.839 176.300 0.064 0.000 1.083 16 M CA -0.389 54.939 55.300 0.047 0.000 0.907 16 M CB 1.193 33.815 32.600 0.037 0.000 1.829 16 M HN 1.021 nan 8.290 nan 0.000 0.518 17 A N 3.224 126.057 122.820 0.022 0.000 2.544 17 A HA 0.794 5.114 4.320 -0.000 0.000 0.291 17 A C 0.079 177.657 177.584 -0.010 0.000 1.055 17 A CA 0.316 52.349 52.037 -0.007 0.000 0.651 17 A CB 0.892 19.855 19.000 -0.061 0.000 1.296 17 A HN 1.582 nan 8.150 nan 0.000 0.431 18 N N -1.976 116.720 118.700 -0.006 0.000 3.005 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.170 18 N C -2.329 173.180 175.510 -0.002 0.000 1.356 18 N CA 1.183 54.234 53.050 0.002 0.000 1.242 18 N CB -2.067 36.421 38.487 0.003 0.000 1.010 18 N HN 0.508 nan 8.380 nan 0.000 0.597 19 P HA 0.040 nan 4.420 nan 0.000 0.264 19 P C 0.769 178.061 177.300 -0.014 0.000 1.179 19 P CA 0.549 63.645 63.100 -0.008 0.000 0.763 19 P CB 0.748 32.443 31.700 -0.007 0.000 0.806 20 S N 4.121 119.812 115.700 -0.014 0.000 2.338 20 S HA -0.056 4.414 4.470 -0.000 0.000 0.218 20 S C -0.760 173.825 174.600 -0.025 0.000 1.032 20 S CA 1.602 59.790 58.200 -0.020 0.000 0.999 20 S CB -1.598 61.591 63.200 -0.017 0.000 0.905 20 S HN 0.362 nan 8.310 nan 0.000 0.439 21 P HA -0.029 nan 4.420 nan 0.000 0.213 21 P C -1.432 175.852 177.300 -0.027 0.000 1.170 21 P CA 1.872 64.959 63.100 -0.022 0.000 0.902 21 P CB -0.955 30.735 31.700 -0.016 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.151 178.427 177.300 -0.041 0.000 1.170 22 P CA 1.247 64.330 63.100 -0.028 0.000 0.893 22 P CB -0.249 31.439 31.700 -0.019 0.000 0.784 23 V N -2.234 117.657 119.914 -0.038 0.000 6.292 23 V HA 0.465 4.585 4.120 -0.000 0.000 0.171 23 V C 1.813 177.872 176.094 -0.057 0.000 1.422 23 V CA 0.346 62.616 62.300 -0.050 0.000 1.121 23 V CB -0.909 30.902 31.823 -0.019 0.000 2.044 23 V HN 0.326 nan 8.190 nan 0.000 0.328 24 G N 1.129 109.900 108.800 -0.048 0.000 2.699 24 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.347 24 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.347 24 G C -0.875 173.979 174.900 -0.075 0.000 1.225 24 G CA 1.197 46.265 45.100 -0.053 0.000 0.973 24 G HN 0.519 nan 8.290 nan 0.000 0.551 25 P HA -0.099 nan 4.420 nan 0.000 0.218 25 P C 2.242 179.492 177.300 -0.083 0.000 1.152 25 P CA 3.232 66.293 63.100 -0.065 0.000 0.857 25 P CB -0.429 31.242 31.700 -0.048 0.000 0.787 26 A N 0.238 123.004 122.820 -0.090 0.000 1.863 26 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 26 A C 2.100 179.600 177.584 -0.140 0.000 1.233 26 A CA 2.647 54.620 52.037 -0.106 0.000 0.655 26 A CB -1.823 17.109 19.000 -0.113 0.000 0.839 26 A HN 0.340 nan 8.150 nan 0.000 0.454 27 L N -2.979 118.128 121.223 -0.193 0.000 2.529 27 L HA 0.351 4.691 4.340 -0.000 0.000 0.223 27 L C 2.122 178.854 176.870 -0.230 0.000 1.113 27 L CA 1.009 55.696 54.840 -0.257 0.000 0.861 27 L CB -0.900 40.916 42.059 -0.406 0.000 1.012 27 L HN 0.287 nan 8.230 nan 0.000 0.461 28 G N 0.622 109.317 108.800 -0.175 0.000 2.450 28 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G C 1.438 176.272 174.900 -0.111 0.000 1.130 28 G CA 0.907 45.925 45.100 -0.137 0.000 0.760 28 G HN 0.575 nan 8.290 nan 0.000 0.557 29 Q N -0.222 119.518 119.800 -0.101 0.000 2.050 29 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 29 Q C 2.727 178.679 176.000 -0.081 0.000 0.980 29 Q CA 1.273 57.029 55.803 -0.077 0.000 0.840 29 Q CB -0.215 28.482 28.738 -0.069 0.000 0.898 29 Q HN 0.373 nan 8.270 nan 0.000 0.424 30 Q N -0.559 119.176 119.800 -0.109 0.000 2.234 30 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 30 Q C 1.289 177.230 176.000 -0.099 0.000 0.980 30 Q CA 1.460 57.199 55.803 -0.107 0.000 0.869 30 Q CB -0.081 28.566 28.738 -0.152 0.000 0.912 30 Q HN 0.628 nan 8.270 nan 0.000 0.436 31 G N -0.512 108.218 108.800 -0.116 0.000 2.145 31 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.145 31 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.145 31 G C -0.015 174.810 174.900 -0.125 0.000 1.017 31 G CA 0.031 45.079 45.100 -0.087 0.000 0.682 31 G HN 0.156 nan 8.290 nan 0.000 0.504 32 V N 0.475 120.242 119.914 -0.245 0.000 2.881 32 V HA 0.254 4.374 4.120 -0.000 0.000 0.303 32 V C 0.864 176.797 176.094 -0.268 0.000 1.070 32 V CA -0.263 61.770 62.300 -0.445 0.000 1.074 32 V CB 1.204 32.564 31.823 -0.770 0.000 1.012 32 V HN 0.401 nan 8.190 nan 0.000 0.482 33 N N 3.650 122.250 118.700 -0.166 0.000 2.521 33 N HA 0.213 4.953 4.740 -0.000 0.000 0.236 33 N C 0.840 176.398 175.510 0.079 0.000 1.067 33 N CA -0.638 52.457 53.050 0.074 0.000 0.939 33 N CB 0.716 39.376 38.487 0.287 0.000 1.201 33 N HN 0.520 nan 8.380 nan 0.000 0.511 34 I N 1.575 122.149 120.570 0.007 0.000 2.065 34 I HA -0.367 3.803 4.170 -0.000 0.000 0.236 34 I C 2.489 178.678 176.117 0.121 0.000 1.028 34 I CA 1.765 63.090 61.300 0.042 0.000 1.299 34 I CB -0.835 37.171 38.000 0.011 0.000 1.015 34 I HN 0.590 nan 8.210 nan 0.000 0.396 35 M N 0.891 120.547 119.600 0.094 0.000 2.110 35 M HA -0.273 4.207 4.480 -0.000 0.000 0.257 35 M C 2.293 178.672 176.300 0.130 0.000 1.071 35 M CA 2.065 57.419 55.300 0.090 0.000 1.096 35 M CB -0.858 31.784 32.600 0.070 0.000 1.300 35 M HN 0.322 nan 8.290 nan 0.000 0.411 36 E N -1.064 119.252 120.200 0.193 0.000 2.049 36 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 36 E C 2.037 178.810 176.600 0.288 0.000 1.007 36 E CA 2.095 58.631 56.400 0.227 0.000 0.809 36 E CB -0.558 29.307 29.700 0.275 0.000 0.749 36 E HN 0.579 nan 8.360 nan 0.000 0.450 37 F N 1.424 121.546 119.950 0.286 0.000 2.102 37 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 37 F C 2.631 178.467 175.800 0.059 0.000 1.105 37 F CA 1.567 59.670 58.000 0.172 0.000 1.239 37 F CB -1.052 37.989 39.000 0.067 0.000 0.991 37 F HN 0.232 nan 8.300 nan 0.000 0.474 38 C N 1.766 121.011 119.300 -0.091 0.000 2.367 38 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 38 C C 2.928 177.842 174.990 -0.126 0.000 1.195 38 C CA 1.809 60.725 59.018 -0.169 0.000 1.756 38 C CB -1.193 26.529 27.740 -0.029 0.000 2.046 38 C HN 0.425 nan 8.230 nan 0.000 0.453 39 K N 0.675 121.054 120.400 -0.035 0.000 2.062 39 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 39 K C 2.325 178.926 176.600 0.003 0.000 1.051 39 K CA 1.522 57.802 56.287 -0.011 0.000 0.941 39 K CB -1.019 31.492 32.500 0.018 0.000 0.719 39 K HN 0.628 nan 8.250 nan 0.000 0.440 40 A N 1.177 124.027 122.820 0.050 0.000 1.865 40 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 40 A C 2.137 179.858 177.584 0.228 0.000 1.191 40 A CA 1.450 53.595 52.037 0.179 0.000 0.623 40 A CB -0.795 18.407 19.000 0.338 0.000 0.826 40 A HN 0.275 nan 8.150 nan 0.000 0.444 41 F N 1.675 121.490 119.950 -0.225 0.000 2.010 41 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 41 F C 2.005 177.747 175.800 -0.098 0.000 1.146 41 F CA 2.195 60.040 58.000 -0.259 0.000 1.181 41 F CB -0.555 37.808 39.000 -1.060 0.000 0.965 41 F HN 0.231 nan 8.300 nan 0.000 0.480 42 N N 0.879 119.438 118.700 -0.236 0.000 2.417 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 42 N C 1.827 177.224 175.510 -0.190 0.000 1.027 42 N CA 1.066 53.963 53.050 -0.255 0.000 0.891 42 N CB -0.605 37.826 38.487 -0.094 0.000 0.956 42 N HN 0.479 nan 8.380 nan 0.000 0.442 43 A N 1.562 124.312 122.820 -0.117 0.000 1.841 43 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 43 A C 2.166 179.695 177.584 -0.093 0.000 1.195 43 A CA 1.288 53.284 52.037 -0.068 0.000 0.611 43 A CB -0.271 18.723 19.000 -0.010 0.000 0.835 43 A HN 0.210 nan 8.150 nan 0.000 0.443 44 K N -0.440 119.897 120.400 -0.105 0.000 2.228 44 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 44 K C 1.992 178.486 176.600 -0.176 0.000 1.051 44 K CA 1.347 57.567 56.287 -0.111 0.000 0.960 44 K CB -0.258 32.197 32.500 -0.075 0.000 0.743 44 K HN 0.713 nan 8.250 nan 0.000 0.458 45 T N -0.341 114.022 114.554 -0.319 0.000 2.977 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 45 T C 1.284 175.870 174.700 -0.190 0.000 1.105 45 T CA 1.111 63.000 62.100 -0.352 0.000 1.116 45 T CB -0.140 68.366 68.868 -0.603 0.000 0.878 45 T HN 0.053 nan 8.240 nan 0.000 0.509 46 D N 1.548 121.860 120.400 -0.146 0.000 2.097 46 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 46 D C 2.434 178.692 176.300 -0.070 0.000 0.984 46 D CA 1.363 55.308 54.000 -0.091 0.000 0.826 46 D CB -0.234 40.522 40.800 -0.072 0.000 0.973 46 D HN 0.445 nan 8.370 nan 0.000 0.460 47 S N 0.666 116.325 115.700 -0.070 0.000 2.355 47 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 47 S C 1.349 175.920 174.600 -0.047 0.000 1.031 47 S CA 0.035 58.205 58.200 -0.051 0.000 0.993 47 S CB 0.164 63.336 63.200 -0.046 0.000 0.859 47 S HN 0.241 nan 8.310 nan 0.000 0.453 48 I N 2.397 122.930 120.570 -0.062 0.000 2.938 48 I HA -0.010 4.160 4.170 -0.000 0.000 0.285 48 I C -0.065 176.027 176.117 -0.042 0.000 1.182 48 I CA -0.504 60.767 61.300 -0.047 0.000 1.388 48 I CB 0.485 38.451 38.000 -0.056 0.000 1.390 48 I HN 0.117 nan 8.210 nan 0.000 0.600 49 E N 6.277 126.464 120.200 -0.021 0.000 2.868 49 E HA -0.095 4.255 4.350 -0.000 0.000 0.246 49 E C -0.579 176.010 176.600 -0.018 0.000 0.962 49 E CA 0.668 57.060 56.400 -0.014 0.000 0.955 49 E CB -0.072 29.628 29.700 -0.000 0.000 0.903 49 E HN 0.363 nan 8.360 nan 0.000 0.524 50 K N 0.582 120.970 120.400 -0.021 0.000 2.218 50 K HA 0.309 4.629 4.320 -0.000 0.000 0.276 50 K C 1.080 177.677 176.600 -0.005 0.000 1.022 50 K CA 0.324 56.599 56.287 -0.021 0.000 0.946 50 K CB 0.981 33.467 32.500 -0.024 0.000 1.000 50 K HN 0.687 nan 8.250 nan 0.000 0.468 51 G N 1.753 110.554 108.800 0.003 0.000 2.176 51 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 51 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 51 G C -0.090 174.822 174.900 0.019 0.000 0.979 51 G CA -0.296 44.811 45.100 0.011 0.000 0.641 51 G HN 0.441 nan 8.290 nan 0.000 0.530 52 L N 2.257 123.494 121.223 0.023 0.000 2.287 52 L HA 0.416 4.756 4.340 -0.000 0.000 0.287 52 L C -1.860 175.043 176.870 0.055 0.000 1.022 52 L CA -2.197 52.662 54.840 0.033 0.000 0.814 52 L CB 1.762 43.837 42.059 0.027 0.000 1.217 52 L HN -0.065 nan 8.230 nan 0.000 0.420 53 P HA 0.036 nan 4.420 nan 0.000 0.264 53 P C -0.764 176.593 177.300 0.095 0.000 1.229 53 P CA 0.044 63.191 63.100 0.079 0.000 0.780 53 P CB 1.179 32.911 31.700 0.055 0.000 0.808 54 I N 6.925 127.586 120.570 0.151 0.000 2.362 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 54 I C -2.496 173.739 176.117 0.196 0.000 0.994 54 I CA -3.532 57.870 61.300 0.171 0.000 1.158 54 I CB 2.368 40.484 38.000 0.194 0.000 1.315 54 I HN 0.137 nan 8.210 nan 0.000 0.451 55 P HA 0.115 nan 4.420 nan 0.000 0.282 55 P C -0.758 176.618 177.300 0.127 0.000 1.274 55 P CA 0.002 63.158 63.100 0.094 0.000 0.770 55 P CB 1.824 33.562 31.700 0.063 0.000 0.867 56 V N 5.234 125.204 119.914 0.093 0.000 2.628 56 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 56 V C -0.661 175.440 176.094 0.012 0.000 1.045 56 V CA -0.874 61.514 62.300 0.147 0.000 0.905 56 V CB 2.333 34.307 31.823 0.252 0.000 0.997 56 V HN 0.217 nan 8.190 nan 0.000 0.436 57 V N 8.043 127.969 119.914 0.019 0.000 2.334 57 V HA 0.483 4.603 4.120 -0.000 0.000 0.281 57 V C 0.045 176.008 176.094 -0.218 0.000 1.016 57 V CA -0.370 61.834 62.300 -0.160 0.000 0.832 57 V CB 1.212 32.929 31.823 -0.177 0.000 0.999 57 V HN 0.695 nan 8.190 nan 0.000 0.439 58 I N 3.793 124.155 120.570 -0.345 0.000 2.365 58 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 58 I C 0.401 176.263 176.117 -0.426 0.000 1.004 58 I CA 0.040 61.152 61.300 -0.313 0.000 1.311 58 I CB 1.801 39.479 38.000 -0.538 0.000 1.401 58 I HN 0.554 nan 8.210 nan 0.000 0.491 59 T N 6.303 120.687 114.554 -0.284 0.000 2.833 59 T HA 0.504 4.854 4.350 -0.000 0.000 0.297 59 T C -0.586 173.893 174.700 -0.368 0.000 1.015 59 T CA -0.448 61.484 62.100 -0.279 0.000 0.963 59 T CB 0.570 69.383 68.868 -0.092 0.000 0.955 59 T HN 0.239 nan 8.240 nan 0.000 0.449 60 V N 6.454 126.189 119.914 -0.298 0.000 2.644 60 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 60 V C -0.569 175.343 176.094 -0.304 0.000 1.053 60 V CA -0.602 61.518 62.300 -0.300 0.000 0.987 60 V CB 0.861 32.589 31.823 -0.159 0.000 1.006 60 V HN 0.802 nan 8.190 nan 0.000 0.472 61 Y N 1.024 121.391 120.300 0.111 0.000 2.618 61 Y HA 0.615 5.165 4.550 -0.000 0.000 0.326 61 Y C 1.381 177.319 175.900 0.064 0.000 1.168 61 Y CA -0.511 57.639 58.100 0.083 0.000 1.269 61 Y CB 0.772 39.279 38.460 0.080 0.000 1.388 61 Y HN 0.552 nan 8.280 nan 0.000 0.528 62 A N -0.292 122.670 122.820 0.237 0.000 2.019 62 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 62 A C 1.778 179.438 177.584 0.127 0.000 1.164 62 A CA 1.903 54.020 52.037 0.133 0.000 0.644 62 A CB -0.693 18.365 19.000 0.097 0.000 0.805 62 A HN 0.861 nan 8.150 nan 0.000 0.449 63 D N -0.843 119.659 120.400 0.171 0.000 2.350 63 D HA -0.144 4.496 4.640 -0.000 0.000 0.216 63 D C 0.822 177.213 176.300 0.151 0.000 0.968 63 D CA 0.760 54.847 54.000 0.146 0.000 0.894 63 D CB -0.091 40.804 40.800 0.159 0.000 0.909 63 D HN 0.477 nan 8.370 nan 0.000 0.520 64 R N -0.986 119.610 120.500 0.160 0.000 3.785 64 R HA -0.167 4.173 4.340 -0.000 0.000 0.476 64 R C 0.799 177.229 176.300 0.217 0.000 0.905 64 R CA 0.910 57.088 56.100 0.129 0.000 1.412 64 R CB -2.230 28.126 30.300 0.093 0.000 2.077 64 R HN 0.099 nan 8.270 nan 0.000 0.504 65 S N -0.105 115.760 115.700 0.274 0.000 2.633 65 S HA 0.633 5.103 4.470 -0.000 0.000 0.257 65 S C -0.143 174.693 174.600 0.393 0.000 1.265 65 S CA 0.054 58.455 58.200 0.335 0.000 0.980 65 S CB 0.503 63.860 63.200 0.262 0.000 1.017 65 S HN 0.290 nan 8.310 nan 0.000 0.577 66 F N -1.500 118.478 119.950 0.047 0.000 2.770 66 F HA 0.651 5.178 4.527 -0.000 0.000 0.313 66 F C -0.716 175.141 175.800 0.094 0.000 1.154 66 F CA -0.734 57.193 58.000 -0.121 0.000 0.923 66 F CB 0.985 39.886 39.000 -0.165 0.000 1.301 66 F HN 0.647 nan 8.300 nan 0.000 0.449 67 T N -0.347 114.299 114.554 0.152 0.000 2.896 67 T HA 0.895 5.245 4.350 -0.000 0.000 0.297 67 T C -1.363 173.547 174.700 0.350 0.000 1.108 67 T CA -0.741 61.478 62.100 0.198 0.000 1.004 67 T CB 2.371 71.325 68.868 0.144 0.000 1.159 67 T HN 1.375 nan 8.240 nan 0.000 0.499 68 F N -0.367 119.643 119.950 0.100 0.000 2.608 68 F HA 0.708 5.235 4.527 0.000 0.000 0.309 68 F C -1.046 174.827 175.800 0.122 0.000 1.103 68 F CA -1.789 56.270 58.000 0.098 0.000 0.954 68 F CB 1.114 40.234 39.000 0.200 0.000 1.267 68 F HN 0.589 nan 8.300 nan 0.000 0.444 69 V N -0.204 119.809 119.914 0.165 0.000 2.357 69 V HA 0.626 4.746 4.120 -0.000 0.000 0.284 69 V C -0.137 176.073 176.094 0.193 0.000 1.018 69 V CA -0.387 61.974 62.300 0.101 0.000 0.841 69 V CB 0.665 32.536 31.823 0.079 0.000 0.991 69 V HN 1.095 nan 8.190 nan 0.000 0.437 70 T N 5.366 120.039 114.554 0.199 0.000 2.729 70 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 70 T C 0.251 175.037 174.700 0.144 0.000 0.928 70 T CA -0.100 62.149 62.100 0.248 0.000 1.045 70 T CB 0.057 69.074 68.868 0.249 0.000 0.902 70 T HN 0.921 nan 8.240 nan 0.000 0.500 71 K N 2.520 123.004 120.400 0.141 0.000 2.617 71 K HA 0.478 4.798 4.320 -0.000 0.000 0.298 71 K C 0.421 177.072 176.600 0.085 0.000 0.984 71 K CA -0.809 55.536 56.287 0.096 0.000 1.299 71 K CB 0.128 32.681 32.500 0.088 0.000 1.608 71 K HN 0.507 nan 8.250 nan 0.000 0.730 72 T N 2.274 116.869 114.554 0.068 0.000 2.902 72 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 72 T C -2.605 172.132 174.700 0.060 0.000 1.009 72 T CA -2.576 59.558 62.100 0.057 0.000 1.051 72 T CB 1.047 69.940 68.868 0.042 0.000 0.999 72 T HN 0.196 nan 8.240 nan 0.000 0.474 73 P HA 0.179 nan 4.420 nan 0.000 0.266 73 P C -2.686 174.640 177.300 0.044 0.000 1.193 73 P CA -1.101 62.031 63.100 0.055 0.000 0.770 73 P CB -0.740 30.988 31.700 0.047 0.000 0.836 74 P HA -0.099 nan 4.420 nan 0.000 0.266 74 P C 0.871 178.187 177.300 0.027 0.000 1.186 74 P CA 0.561 63.681 63.100 0.033 0.000 0.767 74 P CB 0.107 31.825 31.700 0.030 0.000 0.820 75 A N 3.578 126.412 122.820 0.024 0.000 1.933 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 75 A C 2.132 179.727 177.584 0.018 0.000 1.175 75 A CA 2.063 54.112 52.037 0.020 0.000 0.628 75 A CB -1.605 17.406 19.000 0.018 0.000 0.814 75 A HN 0.556 nan 8.150 nan 0.000 0.444 76 A N -0.394 122.436 122.820 0.017 0.000 1.883 76 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 76 A C 2.247 179.840 177.584 0.015 0.000 1.186 76 A CA 1.995 54.041 52.037 0.015 0.000 0.624 76 A CB -1.045 17.964 19.000 0.014 0.000 0.822 76 A HN 0.423 nan 8.150 nan 0.000 0.444 77 V N 0.195 120.120 119.914 0.018 0.000 2.295 77 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 77 V C 2.571 178.675 176.094 0.018 0.000 1.049 77 V CA 1.976 64.287 62.300 0.019 0.000 1.024 77 V CB -0.895 30.942 31.823 0.024 0.000 0.648 77 V HN 0.572 nan 8.190 nan 0.000 0.447 78 L N -0.655 120.580 121.223 0.019 0.000 2.079 78 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 78 L C 2.416 179.295 176.870 0.014 0.000 1.081 78 L CA 1.515 56.366 54.840 0.017 0.000 0.752 78 L CB -0.575 41.495 42.059 0.018 0.000 0.896 78 L HN 0.323 nan 8.230 nan 0.000 0.433 79 L N -0.588 120.643 121.223 0.013 0.000 2.093 79 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 79 L C 2.625 179.501 176.870 0.010 0.000 1.085 79 L CA 1.190 56.036 54.840 0.011 0.000 0.755 79 L CB -0.443 41.623 42.059 0.011 0.000 0.904 79 L HN 0.225 nan 8.230 nan 0.000 0.435 80 K N 0.370 120.777 120.400 0.011 0.000 2.057 80 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 80 K C 2.131 178.737 176.600 0.009 0.000 1.049 80 K CA 1.358 57.651 56.287 0.010 0.000 0.931 80 K CB -0.049 32.457 32.500 0.011 0.000 0.714 80 K HN 0.302 nan 8.250 nan 0.000 0.440 81 K N 0.601 121.007 120.400 0.010 0.000 2.002 81 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 81 K C 2.336 178.940 176.600 0.008 0.000 1.048 81 K CA 1.279 57.571 56.287 0.009 0.000 0.930 81 K CB -0.266 32.241 32.500 0.011 0.000 0.714 81 K HN 0.095 nan 8.250 nan 0.000 0.438 82 A N 1.762 124.587 122.820 0.008 0.000 1.917 82 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 82 A C 2.383 179.971 177.584 0.006 0.000 1.182 82 A CA 2.159 54.201 52.037 0.007 0.000 0.633 82 A CB -0.808 18.197 19.000 0.008 0.000 0.819 82 A HN 0.382 nan 8.150 nan 0.000 0.448 83 A N -2.112 120.712 122.820 0.007 0.000 2.119 83 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 83 A C 2.010 179.597 177.584 0.005 0.000 1.153 83 A CA 1.390 53.430 52.037 0.006 0.000 0.692 83 A CB -0.990 18.014 19.000 0.006 0.000 0.799 83 A HN 2.027 nan 8.150 nan 0.000 0.458 84 G N -0.470 108.333 108.800 0.006 0.000 2.143 84 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 84 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 84 G C 0.264 175.167 174.900 0.005 0.000 0.991 84 G CA 0.498 45.602 45.100 0.005 0.000 0.689 84 G HN 1.317 nan 8.290 nan 0.000 0.522 85 I N -3.991 116.582 120.570 0.006 0.000 2.918 85 I HA 0.755 4.925 4.170 -0.000 0.000 0.316 85 I C 1.117 177.238 176.117 0.006 0.000 1.001 85 I CA -1.245 60.058 61.300 0.006 0.000 1.142 85 I CB 1.084 39.087 38.000 0.005 0.000 1.356 85 I HN -0.110 nan 8.210 nan 0.000 0.524 86 K N 0.692 121.096 120.400 0.006 0.000 2.287 86 K HA 0.227 4.547 4.320 -0.000 0.000 0.199 86 K C 0.714 177.318 176.600 0.006 0.000 1.061 86 K CA 0.342 56.633 56.287 0.006 0.000 0.976 86 K CB 0.487 32.990 32.500 0.005 0.000 0.898 86 K HN 0.703 nan 8.250 nan 0.000 0.492 87 S N -0.928 114.775 115.700 0.006 0.000 2.732 87 S HA 0.567 5.037 4.470 -0.000 0.000 0.293 87 S C 0.121 174.724 174.600 0.005 0.000 1.159 87 S CA -0.644 57.559 58.200 0.006 0.000 0.847 87 S CB 1.275 64.478 63.200 0.005 0.000 1.169 87 S HN 0.239 nan 8.310 nan 0.000 0.501 88 G N 0.975 109.778 108.800 0.005 0.000 2.467 88 G HA2 0.267 4.227 3.960 -0.000 0.000 0.243 88 G HA3 0.267 4.227 3.960 -0.000 0.000 0.243 88 G C 0.806 175.709 174.900 0.004 0.000 1.521 88 G CA 0.484 45.587 45.100 0.005 0.000 1.055 88 G HN 1.251 nan 8.290 nan 0.000 0.553 89 S N -2.470 113.232 115.700 0.004 0.000 2.603 89 S HA 0.413 4.883 4.470 -0.000 0.000 0.232 89 S C 1.732 176.334 174.600 0.003 0.000 1.016 89 S CA 0.808 59.010 58.200 0.003 0.000 0.976 89 S CB 0.542 63.745 63.200 0.003 0.000 0.921 89 S HN 2.215 nan 8.310 nan 0.000 0.516 90 G N 2.328 111.130 108.800 0.003 0.000 4.148 90 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 90 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 90 G C 0.101 175.002 174.900 0.002 0.000 1.373 90 G CA 0.630 45.731 45.100 0.002 0.000 0.940 90 G HN 0.551 nan 8.290 nan 0.000 0.610 91 K N 2.434 122.835 120.400 0.002 0.000 2.602 91 K HA 0.538 4.858 4.320 -0.000 0.000 0.201 91 K C -2.522 174.080 176.600 0.003 0.000 1.070 91 K CA -1.873 54.415 56.287 0.002 0.000 1.026 91 K CB 1.499 34.000 32.500 0.002 0.000 1.534 91 K HN 0.293 nan 8.250 nan 0.000 0.560 92 P HA -0.071 nan 4.420 nan 0.000 0.268 92 P C -0.086 177.216 177.300 0.003 0.000 1.189 92 P CA 0.601 63.703 63.100 0.003 0.000 0.771 92 P CB 0.391 32.093 31.700 0.004 0.000 0.822 93 N N -0.891 117.811 118.700 0.003 0.000 2.319 93 N HA -0.312 4.428 4.740 -0.000 0.000 0.215 93 N C 1.226 176.737 175.510 0.003 0.000 1.091 93 N CA 1.695 54.747 53.050 0.003 0.000 2.762 93 N CB -1.153 37.336 38.487 0.003 0.000 0.823 93 N HN 0.463 nan 8.380 nan 0.000 0.453 94 K N 1.446 121.848 120.400 0.002 0.000 2.031 94 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 94 K C -0.214 176.387 176.600 0.002 0.000 1.049 94 K CA 1.645 57.934 56.287 0.002 0.000 0.939 94 K CB 0.149 32.650 32.500 0.002 0.000 0.717 94 K HN 0.219 nan 8.250 nan 0.000 0.438 95 D N 0.625 121.027 120.400 0.002 0.000 2.593 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 95 D C -1.633 174.669 176.300 0.003 0.000 1.140 95 D CA -0.771 53.230 54.000 0.002 0.000 0.855 95 D CB 1.118 41.919 40.800 0.002 0.000 1.267 95 D HN 0.128 nan 8.370 nan 0.000 0.532 96 K N 2.015 122.417 120.400 0.003 0.000 2.258 96 K HA 0.367 4.687 4.320 -0.000 0.000 0.284 96 K C 0.699 177.301 176.600 0.003 0.000 1.051 96 K CA -0.755 55.533 56.287 0.003 0.000 0.923 96 K CB 1.824 34.326 32.500 0.003 0.000 1.046 96 K HN 0.239 nan 8.250 nan 0.000 0.474 97 V N -0.255 119.661 119.914 0.003 0.000 3.471 97 V HA 0.326 4.446 4.120 -0.000 0.000 0.258 97 V C 0.692 176.788 176.094 0.004 0.000 1.192 97 V CA 0.686 62.988 62.300 0.003 0.000 1.116 97 V CB -0.211 31.614 31.823 0.004 0.000 0.792 97 V HN 0.890 nan 8.190 nan 0.000 0.459 98 G N 0.538 109.340 108.800 0.004 0.000 2.645 98 G HA2 0.619 4.579 3.960 -0.000 0.000 0.292 98 G HA3 0.619 4.579 3.960 -0.000 0.000 0.292 98 G C -1.687 173.215 174.900 0.004 0.000 1.415 98 G CA -0.520 44.583 45.100 0.004 0.000 0.785 98 G HN 0.410 nan 8.290 nan 0.000 0.483 99 K N -0.676 119.727 120.400 0.004 0.000 2.508 99 K HA 0.768 5.088 4.320 -0.000 0.000 0.260 99 K C -1.721 174.881 176.600 0.005 0.000 0.949 99 K CA -0.832 55.457 56.287 0.004 0.000 0.834 99 K CB 2.188 34.690 32.500 0.004 0.000 1.365 99 K HN 0.535 nan 8.250 nan 0.000 0.437 100 I N 1.356 121.929 120.570 0.005 0.000 2.607 100 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 100 I C -0.067 176.053 176.117 0.005 0.000 1.129 100 I CA -0.901 60.403 61.300 0.005 0.000 1.042 100 I CB 2.527 40.531 38.000 0.006 0.000 1.242 100 I HN 0.846 nan 8.210 nan 0.000 0.421 101 S N 5.388 121.091 115.700 0.005 0.000 2.576 101 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 101 S C 1.128 175.731 174.600 0.005 0.000 1.339 101 S CA -0.584 57.618 58.200 0.004 0.000 1.039 101 S CB 1.365 64.568 63.200 0.004 0.000 0.902 101 S HN 0.593 nan 8.310 nan 0.000 0.516 102 R N 1.478 121.981 120.500 0.004 0.000 2.159 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 102 R C 2.361 178.664 176.300 0.005 0.000 1.131 102 R CA 1.395 57.498 56.100 0.005 0.000 0.982 102 R CB -1.424 28.879 30.300 0.004 0.000 0.868 102 R HN 0.882 nan 8.270 nan 0.000 0.453 103 A N 0.987 123.810 122.820 0.005 0.000 1.898 103 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 103 A C 2.122 179.710 177.584 0.005 0.000 1.181 103 A CA 1.006 53.046 52.037 0.005 0.000 0.620 103 A CB -0.320 18.682 19.000 0.004 0.000 0.819 103 A HN 0.327 nan 8.150 nan 0.000 0.442 104 Q N -0.271 119.533 119.800 0.005 0.000 2.061 104 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 104 Q C 2.085 178.089 176.000 0.007 0.000 0.984 104 Q CA 1.521 57.328 55.803 0.006 0.000 0.846 104 Q CB -0.405 28.337 28.738 0.006 0.000 0.902 104 Q HN 0.674 nan 8.270 nan 0.000 0.421 105 L N 0.590 121.817 121.223 0.007 0.000 2.079 105 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 105 L C 2.451 179.326 176.870 0.008 0.000 1.081 105 L CA 1.374 56.218 54.840 0.008 0.000 0.752 105 L CB -0.522 41.541 42.059 0.007 0.000 0.896 105 L HN 0.335 nan 8.230 nan 0.000 0.433 106 Q N -0.196 119.608 119.800 0.007 0.000 2.124 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 106 Q C 2.072 178.077 176.000 0.008 0.000 0.977 106 Q CA 1.403 57.211 55.803 0.007 0.000 0.850 106 Q CB -0.072 28.670 28.738 0.006 0.000 0.901 106 Q HN 0.592 nan 8.270 nan 0.000 0.429 107 E N 0.589 120.793 120.200 0.008 0.000 2.072 107 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 107 E C 1.974 178.580 176.600 0.010 0.000 0.985 107 E CA 0.836 57.241 56.400 0.008 0.000 0.801 107 E CB -0.036 29.668 29.700 0.007 0.000 0.750 107 E HN 0.370 nan 8.360 nan 0.000 0.452 108 I N 1.178 121.755 120.570 0.010 0.000 2.315 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 108 I C 2.516 178.641 176.117 0.013 0.000 1.117 108 I CA 0.723 62.030 61.300 0.012 0.000 1.404 108 I CB -0.274 37.733 38.000 0.012 0.000 1.071 108 I HN 0.055 nan 8.210 nan 0.000 0.419 109 A N 0.247 123.074 122.820 0.012 0.000 1.969 109 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 109 A C 2.243 179.835 177.584 0.013 0.000 1.169 109 A CA 1.577 53.621 52.037 0.012 0.000 0.635 109 A CB -0.440 18.566 19.000 0.011 0.000 0.810 109 A HN 0.390 nan 8.150 nan 0.000 0.445 110 Q N -0.380 119.427 119.800 0.012 0.000 2.172 110 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 110 Q C 1.853 177.861 176.000 0.013 0.000 0.964 110 Q CA 2.252 58.062 55.803 0.011 0.000 0.855 110 Q CB -0.632 28.112 28.738 0.009 0.000 0.918 110 Q HN 0.539 nan 8.270 nan 0.000 0.444 111 T N 0.514 115.076 114.554 0.014 0.000 2.851 111 T HA -0.008 4.342 4.350 -0.000 0.000 0.262 111 T C 1.284 175.996 174.700 0.020 0.000 1.043 111 T CA 1.010 63.120 62.100 0.016 0.000 1.140 111 T CB 0.026 68.904 68.868 0.017 0.000 0.872 111 T HN 0.150 nan 8.240 nan 0.000 0.446 112 K N 1.522 121.934 120.400 0.021 0.000 2.432 112 K HA 0.314 4.634 4.320 -0.000 0.000 0.196 112 K C 2.450 179.064 176.600 0.023 0.000 1.038 112 K CA 0.550 56.852 56.287 0.024 0.000 0.986 112 K CB -0.565 31.949 32.500 0.023 0.000 0.782 112 K HN 0.318 nan 8.250 nan 0.000 0.485 113 A N 2.117 124.949 122.820 0.019 0.000 1.929 113 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 113 A C 2.439 180.035 177.584 0.020 0.000 1.211 113 A CA 2.603 54.650 52.037 0.018 0.000 0.657 113 A CB -0.779 18.230 19.000 0.015 0.000 0.827 113 A HN 0.337 nan 8.150 nan 0.000 0.462 114 A N -0.857 121.977 122.820 0.022 0.000 1.940 114 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 114 A C 1.710 179.312 177.584 0.030 0.000 1.176 114 A CA 1.916 53.968 52.037 0.025 0.000 0.631 114 A CB -0.446 18.570 19.000 0.027 0.000 0.814 114 A HN 0.562 nan 8.150 nan 0.000 0.446 115 D N -1.106 119.313 120.400 0.032 0.000 2.360 115 D HA 0.154 4.794 4.640 -0.000 0.000 0.210 115 D C 0.478 176.796 176.300 0.031 0.000 1.047 115 D CA 0.243 54.265 54.000 0.037 0.000 0.854 115 D CB 0.080 40.906 40.800 0.042 0.000 0.936 115 D HN 0.469 nan 8.370 nan 0.000 0.514 116 M N -0.128 119.488 119.600 0.026 0.000 2.314 116 M HA 0.111 4.591 4.480 -0.000 0.000 0.342 116 M C 1.476 177.787 176.300 0.019 0.000 1.171 116 M CA -0.088 55.225 55.300 0.022 0.000 1.098 116 M CB 1.864 34.475 32.600 0.019 0.000 1.559 116 M HN -0.339 nan 8.290 nan 0.000 0.459 117 T N 1.046 115.610 114.554 0.017 0.000 3.081 117 T HA 0.104 4.454 4.350 -0.000 0.000 0.255 117 T C 0.899 175.606 174.700 0.013 0.000 1.113 117 T CA 0.314 62.423 62.100 0.015 0.000 1.082 117 T CB -0.289 68.587 68.868 0.014 0.000 0.939 117 T HN 0.892 nan 8.240 nan 0.000 0.506 118 G N 0.633 109.440 108.800 0.012 0.000 2.115 118 G HA2 0.271 4.231 3.960 -0.000 0.000 0.244 118 G HA3 0.271 4.231 3.960 -0.000 0.000 0.244 118 G C 1.128 176.033 174.900 0.010 0.000 1.105 118 G CA 0.200 45.306 45.100 0.011 0.000 0.893 118 G HN 0.466 nan 8.290 nan 0.000 0.443 119 A N 2.576 125.401 122.820 0.008 0.000 1.897 119 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 119 A C 1.222 178.810 177.584 0.007 0.000 1.181 119 A CA 1.747 53.789 52.037 0.008 0.000 0.620 119 A CB -0.153 18.851 19.000 0.006 0.000 0.821 119 A HN 0.810 nan 8.150 nan 0.000 0.443 120 D N -2.201 118.203 120.400 0.007 0.000 2.493 120 D HA 0.408 5.048 4.640 -0.000 0.000 0.239 120 D C 1.115 177.419 176.300 0.007 0.000 1.049 120 D CA -0.328 53.676 54.000 0.007 0.000 1.008 120 D CB 0.455 41.259 40.800 0.006 0.000 1.398 120 D HN 0.065 nan 8.370 nan 0.000 0.513 121 I N -1.526 119.048 120.570 0.007 0.000 2.264 121 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 121 I C 1.177 177.299 176.117 0.007 0.000 1.111 121 I CA 1.431 62.735 61.300 0.007 0.000 1.382 121 I CB -1.421 36.583 38.000 0.006 0.000 1.060 121 I HN 0.333 nan 8.210 nan 0.000 0.418 122 E N 2.284 122.487 120.200 0.006 0.000 2.058 122 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 122 E C 2.472 179.076 176.600 0.006 0.000 0.997 122 E CA 2.120 58.524 56.400 0.006 0.000 0.801 122 E CB -0.595 29.108 29.700 0.005 0.000 0.746 122 E HN 0.659 nan 8.360 nan 0.000 0.450 123 A N 0.646 123.470 122.820 0.007 0.000 1.865 123 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 123 A C 2.248 179.837 177.584 0.008 0.000 1.191 123 A CA 2.021 54.062 52.037 0.007 0.000 0.623 123 A CB -0.613 18.391 19.000 0.007 0.000 0.826 123 A HN 0.194 nan 8.150 nan 0.000 0.444 124 M N -0.870 118.736 119.600 0.009 0.000 2.108 124 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 124 M C 2.262 178.568 176.300 0.010 0.000 1.066 124 M CA 2.027 57.333 55.300 0.010 0.000 1.107 124 M CB -0.829 31.777 32.600 0.011 0.000 1.356 124 M HN 0.457 nan 8.290 nan 0.000 0.406 125 T N -0.214 114.345 114.554 0.009 0.000 2.746 125 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 125 T C 1.856 176.561 174.700 0.008 0.000 1.039 125 T CA 1.279 63.384 62.100 0.008 0.000 1.142 125 T CB -0.308 68.565 68.868 0.007 0.000 0.866 125 T HN 0.368 nan 8.240 nan 0.000 0.444 126 R N 0.689 121.194 120.500 0.008 0.000 2.092 126 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 126 R C 2.662 178.967 176.300 0.008 0.000 1.119 126 R CA 1.262 57.367 56.100 0.007 0.000 0.970 126 R CB -0.272 30.032 30.300 0.007 0.000 0.864 126 R HN 0.261 nan 8.270 nan 0.000 0.440 127 S N 0.829 116.534 115.700 0.009 0.000 2.387 127 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 127 S C 1.824 176.430 174.600 0.010 0.000 1.035 127 S CA 1.362 59.568 58.200 0.010 0.000 1.014 127 S CB -0.147 63.060 63.200 0.011 0.000 0.836 127 S HN 0.337 nan 8.310 nan 0.000 0.466 128 I N 1.093 121.669 120.570 0.011 0.000 2.584 128 I HA -0.077 4.093 4.170 -0.000 0.000 0.255 128 I C 2.343 178.466 176.117 0.010 0.000 1.145 128 I CA 0.830 62.136 61.300 0.011 0.000 1.462 128 I CB -0.362 37.645 38.000 0.012 0.000 1.102 128 I HN 0.295 nan 8.210 nan 0.000 0.433 129 E N 1.126 121.331 120.200 0.008 0.000 2.118 129 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 129 E C 2.279 178.884 176.600 0.007 0.000 0.992 129 E CA 1.256 57.660 56.400 0.007 0.000 0.804 129 E CB -0.281 29.423 29.700 0.007 0.000 0.741 129 E HN 0.585 nan 8.360 nan 0.000 0.458 130 G N 1.028 109.832 108.800 0.007 0.000 2.443 130 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 130 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 130 G C 1.764 176.669 174.900 0.008 0.000 1.131 130 G CA 1.390 46.494 45.100 0.007 0.000 0.775 130 G HN 0.392 nan 8.290 nan 0.000 0.547 131 T N -1.345 113.214 114.554 0.009 0.000 2.896 131 T HA 0.302 4.652 4.350 -0.000 0.000 0.263 131 T C 2.558 177.263 174.700 0.008 0.000 1.050 131 T CA 1.505 63.611 62.100 0.009 0.000 1.140 131 T CB -0.218 68.657 68.868 0.011 0.000 0.877 131 T HN 0.248 nan 8.240 nan 0.000 0.457 132 A N 2.279 125.103 122.820 0.008 0.000 1.873 132 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 132 A C 2.579 180.167 177.584 0.006 0.000 1.186 132 A CA 1.174 53.215 52.037 0.007 0.000 0.616 132 A CB -0.635 18.369 19.000 0.007 0.000 0.823 132 A HN 0.542 nan 8.150 nan 0.000 0.442 133 R N 0.020 120.523 120.500 0.006 0.000 2.193 133 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 133 R C 1.866 178.169 176.300 0.005 0.000 1.110 133 R CA 1.327 57.430 56.100 0.005 0.000 0.988 133 R CB -0.252 30.051 30.300 0.005 0.000 0.871 133 R HN 0.467 nan 8.270 nan 0.000 0.458 134 S N 0.293 115.997 115.700 0.006 0.000 2.528 134 S HA 0.120 4.590 4.470 -0.000 0.000 0.219 134 S C 1.537 176.141 174.600 0.006 0.000 0.985 134 S CA 0.536 58.739 58.200 0.006 0.000 0.914 134 S CB 0.270 63.474 63.200 0.006 0.000 0.776 134 S HN 0.244 nan 8.310 nan 0.000 0.526 135 M N 0.285 119.888 119.600 0.006 0.000 2.371 135 M HA 0.241 4.721 4.480 -0.000 0.000 0.246 135 M C 1.268 177.571 176.300 0.005 0.000 1.103 135 M CA 0.234 55.537 55.300 0.006 0.000 1.010 135 M CB 0.467 33.071 32.600 0.007 0.000 1.457 135 M HN 0.375 nan 8.290 nan 0.000 0.486 136 G N 2.016 110.819 108.800 0.005 0.000 2.160 136 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 136 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 136 G C -0.212 174.691 174.900 0.004 0.000 1.022 136 G CA -0.249 44.853 45.100 0.004 0.000 0.741 136 G HN 0.413 nan 8.290 nan 0.000 0.508 137 L N 0.927 122.153 121.223 0.005 0.000 2.276 137 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 137 L C 0.854 177.726 176.870 0.005 0.000 1.024 137 L CA -1.142 53.701 54.840 0.005 0.000 0.826 137 L CB 1.513 43.576 42.059 0.006 0.000 1.211 137 L HN -0.042 nan 8.230 nan 0.000 0.422 138 V N 4.015 123.932 119.914 0.004 0.000 3.003 138 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 138 V C 0.275 176.372 176.094 0.004 0.000 1.078 138 V CA -0.451 61.851 62.300 0.004 0.000 1.083 138 V CB 1.984 33.809 31.823 0.004 0.000 1.039 138 V HN 0.427 nan 8.190 nan 0.000 0.481 139 V N 3.352 123.268 119.914 0.004 0.000 2.443 139 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 139 V C -0.338 175.758 176.094 0.004 0.000 1.021 139 V CA -0.679 61.624 62.300 0.004 0.000 0.848 139 V CB 1.713 33.539 31.823 0.005 0.000 0.998 139 V HN 0.983 nan 8.190 nan 0.000 0.424 140 E N 2.674 122.876 120.200 0.004 0.000 2.134 140 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 140 E C -0.675 175.927 176.600 0.003 0.000 0.959 140 E CA -0.590 55.812 56.400 0.003 0.000 0.783 140 E CB 2.236 31.938 29.700 0.003 0.000 1.095 140 E HN 0.624 nan 8.360 nan 0.000 0.399 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.003 0.000 0.868 141 D CB 0.000 40.802 40.800 0.003 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683