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 2qao_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 0.354 120.750 120.400 -0.006 0.000 2.587 2 K HA 0.659 4.979 4.320 -0.000 0.000 0.256 2 K C -2.117 174.480 176.600 -0.005 0.000 0.974 2 K CA -0.443 55.840 56.287 -0.008 0.000 0.855 2 K CB 1.435 33.928 32.500 -0.012 0.000 1.292 2 K HN 0.245 nan 8.250 nan 0.000 0.444 3 K N 1.248 121.645 120.400 -0.004 0.000 2.762 3 K HA 0.396 4.716 4.320 -0.000 0.000 0.272 3 K C -1.479 175.118 176.600 -0.004 0.000 1.093 3 K CA -0.552 55.734 56.287 -0.001 0.000 1.048 3 K CB 2.115 34.614 32.500 -0.001 0.000 1.304 3 K HN 0.467 nan 8.250 nan 0.000 0.511 4 V N 2.165 122.078 119.914 -0.002 0.000 3.114 4 V HA 0.410 4.530 4.120 -0.000 0.000 0.308 4 V C -0.909 175.185 176.094 -0.001 0.000 1.168 4 V CA -0.811 61.487 62.300 -0.004 0.000 1.015 4 V CB 2.153 33.974 31.823 -0.004 0.000 1.050 4 V HN 0.838 nan 8.190 nan 0.000 0.433 5 Q N 4.156 123.951 119.800 -0.007 0.000 2.593 5 Q HA 0.398 4.738 4.340 -0.000 0.000 0.285 5 Q C 0.143 176.147 176.000 0.006 0.000 1.185 5 Q CA 0.485 56.282 55.803 -0.011 0.000 1.012 5 Q CB 0.120 28.847 28.738 -0.020 0.000 1.322 5 Q HN 2.480 nan 8.270 nan 0.000 0.500 6 A N -0.248 122.572 122.820 0.000 0.000 2.435 6 A HA -0.069 4.251 4.320 -0.000 0.000 0.686 6 A C -0.328 177.322 177.584 0.110 0.000 0.138 6 A CA 0.005 52.060 52.037 0.029 0.000 0.024 6 A CB -1.736 17.289 19.000 0.042 0.000 3.974 6 A HN 2.013 nan 8.150 nan 0.000 0.548 7 Y N -0.648 119.600 120.300 -0.087 0.000 2.903 7 Y HA -0.032 4.518 4.550 0.000 0.000 0.119 7 Y C 0.470 176.319 175.900 -0.086 0.000 1.882 7 Y CA 1.764 59.816 58.100 -0.081 0.000 1.019 7 Y CB -1.102 37.333 38.460 -0.041 0.000 1.646 7 Y HN 2.252 nan 8.280 nan 0.000 0.329 8 V N 1.854 121.642 119.914 -0.210 0.000 2.997 8 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 8 V C 0.020 175.959 176.094 -0.259 0.000 1.066 8 V CA -1.080 61.106 62.300 -0.190 0.000 1.039 8 V CB 2.061 33.747 31.823 -0.228 0.000 1.081 8 V HN 0.481 nan 8.190 nan 0.000 0.467 9 K N 3.129 123.434 120.400 -0.158 0.000 2.464 9 K HA 0.851 5.171 4.320 -0.000 0.000 0.253 9 K C -1.618 174.913 176.600 -0.116 0.000 0.933 9 K CA -0.665 55.542 56.287 -0.132 0.000 0.801 9 K CB 2.116 34.591 32.500 -0.041 0.000 1.271 9 K HN 0.818 nan 8.250 nan 0.000 0.430 10 L N -1.575 119.579 121.223 -0.115 0.000 2.653 10 L HA 0.397 4.737 4.340 -0.000 0.000 0.257 10 L C -1.496 175.331 176.870 -0.071 0.000 0.969 10 L CA -0.848 53.932 54.840 -0.099 0.000 0.869 10 L CB 1.747 43.721 42.059 -0.142 0.000 1.439 10 L HN 0.518 nan 8.230 nan 0.000 0.414 11 Q N 1.556 121.331 119.800 -0.043 0.000 2.466 11 Q HA 0.676 5.016 4.340 -0.000 0.000 0.242 11 Q C -0.881 175.110 176.000 -0.014 0.000 1.046 11 Q CA -0.578 55.219 55.803 -0.009 0.000 0.841 11 Q CB 2.472 31.217 28.738 0.011 0.000 1.193 11 Q HN 0.607 nan 8.270 nan 0.000 0.508 12 V N 1.480 121.377 119.914 -0.029 0.000 2.667 12 V HA 0.780 4.900 4.120 -0.000 0.000 0.308 12 V C -0.113 176.053 176.094 0.119 0.000 1.048 12 V CA -0.573 61.717 62.300 -0.017 0.000 0.928 12 V CB 1.562 33.287 31.823 -0.163 0.000 1.004 12 V HN 0.869 nan 8.190 nan 0.000 0.444 13 A N 4.519 127.408 122.820 0.115 0.000 2.521 13 A HA 0.507 4.827 4.320 -0.000 0.000 0.237 13 A C 1.563 179.288 177.584 0.235 0.000 1.087 13 A CA 0.801 52.920 52.037 0.136 0.000 0.777 13 A CB -0.302 18.747 19.000 0.082 0.000 1.035 13 A HN 1.908 nan 8.150 nan 0.000 0.510 14 A N 1.107 124.006 122.820 0.131 0.000 1.827 14 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 14 A C 1.645 179.223 177.584 -0.009 0.000 1.212 14 A CA 1.690 53.755 52.037 0.048 0.000 0.624 14 A CB -1.204 17.795 19.000 -0.002 0.000 0.853 14 A HN 1.864 nan 8.150 nan 0.000 0.450 15 G N -0.982 107.813 108.800 -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 -0.573 174.336 174.900 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 1.173 120.808 119.600 0.058 0.000 2.447 16 M HA 0.634 5.114 4.480 -0.000 0.000 0.292 16 M C -1.498 174.840 176.300 0.063 0.000 1.083 16 M CA -0.383 54.945 55.300 0.047 0.000 0.907 16 M CB 1.198 33.820 32.600 0.037 0.000 1.829 16 M HN 1.022 nan 8.290 nan 0.000 0.518 17 A N 3.213 126.046 122.820 0.022 0.000 2.544 17 A HA 0.793 5.113 4.320 -0.000 0.000 0.291 17 A C 0.080 177.657 177.584 -0.010 0.000 1.055 17 A CA 0.315 52.347 52.037 -0.007 0.000 0.651 17 A CB 0.887 19.850 19.000 -0.061 0.000 1.296 17 A HN 1.582 nan 8.150 nan 0.000 0.431 18 N N -1.977 116.719 118.700 -0.007 0.000 3.005 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.170 18 N C -2.328 173.181 175.510 -0.002 0.000 1.356 18 N CA 1.182 54.234 53.050 0.002 0.000 1.242 18 N CB -2.065 36.423 38.487 0.002 0.000 1.010 18 N HN 0.507 nan 8.380 nan 0.000 0.597 19 P HA 0.041 nan 4.420 nan 0.000 0.265 19 P C 0.769 178.061 177.300 -0.014 0.000 1.187 19 P CA 0.540 63.635 63.100 -0.008 0.000 0.766 19 P CB 0.754 32.450 31.700 -0.007 0.000 0.820 20 S N 4.110 119.801 115.700 -0.015 0.000 2.343 20 S HA -0.057 4.413 4.470 -0.000 0.000 0.219 20 S C -0.761 173.825 174.600 -0.025 0.000 1.033 20 S CA 1.605 59.793 58.200 -0.020 0.000 1.014 20 S CB -1.599 61.590 63.200 -0.017 0.000 0.915 20 S HN 0.362 nan 8.310 nan 0.000 0.435 21 P HA -0.029 nan 4.420 nan 0.000 0.213 21 P C -1.431 175.853 177.300 -0.027 0.000 1.170 21 P CA 1.873 64.959 63.100 -0.022 0.000 0.902 21 P CB -0.955 30.735 31.700 -0.017 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.149 178.424 177.300 -0.041 0.000 1.170 22 P CA 1.249 64.332 63.100 -0.028 0.000 0.893 22 P CB -0.248 31.440 31.700 -0.020 0.000 0.784 23 V N -2.244 117.647 119.914 -0.038 0.000 6.292 23 V HA 0.466 4.586 4.120 -0.000 0.000 0.171 23 V C 1.812 177.872 176.094 -0.057 0.000 1.422 23 V CA 0.342 62.612 62.300 -0.050 0.000 1.121 23 V CB -0.905 30.906 31.823 -0.020 0.000 2.044 23 V HN 0.326 nan 8.190 nan 0.000 0.328 24 G N 1.130 109.901 108.800 -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 -0.875 173.980 174.900 -0.075 0.000 1.225 24 G CA 1.199 46.267 45.100 -0.053 0.000 0.973 24 G HN 0.519 nan 8.290 nan 0.000 0.551 25 P HA -0.100 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 3.233 66.295 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 0.239 123.005 122.820 -0.090 0.000 1.863 26 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 26 A C 2.101 179.600 177.584 -0.141 0.000 1.233 26 A CA 2.644 54.617 52.037 -0.106 0.000 0.655 26 A CB -1.824 17.108 19.000 -0.114 0.000 0.839 26 A HN 0.339 nan 8.150 nan 0.000 0.454 27 L N -2.964 118.143 121.223 -0.193 0.000 2.529 27 L HA 0.349 4.689 4.340 -0.000 0.000 0.223 27 L C 2.122 178.855 176.870 -0.229 0.000 1.113 27 L CA 1.011 55.697 54.840 -0.257 0.000 0.861 27 L CB -0.903 40.913 42.059 -0.406 0.000 1.012 27 L HN 0.287 nan 8.230 nan 0.000 0.461 28 G N 0.625 109.320 108.800 -0.174 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 1.439 176.273 174.900 -0.110 0.000 1.130 28 G CA 0.907 45.925 45.100 -0.136 0.000 0.760 28 G HN 0.576 nan 8.290 nan 0.000 0.557 29 Q N -0.218 119.522 119.800 -0.101 0.000 2.050 29 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 29 Q C 2.725 178.677 176.000 -0.081 0.000 0.980 29 Q CA 1.272 57.029 55.803 -0.077 0.000 0.840 29 Q CB -0.216 28.481 28.738 -0.068 0.000 0.898 29 Q HN 0.372 nan 8.270 nan 0.000 0.424 30 Q N -0.553 119.182 119.800 -0.108 0.000 2.234 30 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 30 Q C 1.293 177.234 176.000 -0.098 0.000 0.980 30 Q CA 1.463 57.202 55.803 -0.107 0.000 0.869 30 Q CB -0.082 28.565 28.738 -0.151 0.000 0.912 30 Q HN 0.629 nan 8.270 nan 0.000 0.436 31 G N -0.522 108.209 108.800 -0.115 0.000 2.145 31 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.145 31 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.145 31 G C -0.011 174.816 174.900 -0.123 0.000 1.017 31 G CA 0.031 45.080 45.100 -0.086 0.000 0.682 31 G HN 0.156 nan 8.290 nan 0.000 0.504 32 V N 0.481 120.250 119.914 -0.242 0.000 2.881 32 V HA 0.252 4.372 4.120 -0.000 0.000 0.303 32 V C 0.864 176.799 176.094 -0.264 0.000 1.070 32 V CA -0.251 61.784 62.300 -0.442 0.000 1.074 32 V CB 1.196 32.560 31.823 -0.766 0.000 1.012 32 V HN 0.401 nan 8.190 nan 0.000 0.482 33 N N 3.642 122.245 118.700 -0.161 0.000 2.521 33 N HA 0.214 4.954 4.740 -0.000 0.000 0.236 33 N C 0.840 176.398 175.510 0.081 0.000 1.067 33 N CA -0.639 52.457 53.050 0.077 0.000 0.939 33 N CB 0.717 39.377 38.487 0.289 0.000 1.201 33 N HN 0.520 nan 8.380 nan 0.000 0.511 34 I N 1.571 122.146 120.570 0.008 0.000 2.065 34 I HA -0.368 3.802 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 1.767 63.093 61.300 0.043 0.000 1.299 34 I CB -0.837 37.169 38.000 0.011 0.000 1.015 34 I HN 0.590 nan 8.210 nan 0.000 0.396 35 M N 0.890 120.547 119.600 0.095 0.000 2.110 35 M HA -0.272 4.208 4.480 -0.000 0.000 0.257 35 M C 2.293 178.672 176.300 0.131 0.000 1.071 35 M CA 2.063 57.417 55.300 0.090 0.000 1.096 35 M CB -0.861 31.781 32.600 0.070 0.000 1.300 35 M HN 0.322 nan 8.290 nan 0.000 0.411 36 E N -1.061 119.255 120.200 0.193 0.000 2.049 36 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 36 E C 2.037 178.811 176.600 0.290 0.000 1.007 36 E CA 2.097 58.633 56.400 0.228 0.000 0.809 36 E CB -0.558 29.307 29.700 0.275 0.000 0.749 36 E HN 0.580 nan 8.360 nan 0.000 0.450 37 F N 1.415 121.538 119.950 0.288 0.000 2.102 37 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 37 F C 2.633 178.469 175.800 0.060 0.000 1.105 37 F CA 1.566 59.671 58.000 0.174 0.000 1.239 37 F CB -1.053 37.987 39.000 0.066 0.000 0.991 37 F HN 0.231 nan 8.300 nan 0.000 0.474 38 C N 1.771 121.016 119.300 -0.092 0.000 2.367 38 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 38 C C 2.928 177.842 174.990 -0.127 0.000 1.195 38 C CA 1.809 60.725 59.018 -0.170 0.000 1.756 38 C CB -1.194 26.528 27.740 -0.030 0.000 2.046 38 C HN 0.425 nan 8.230 nan 0.000 0.453 39 K N 0.671 121.050 120.400 -0.035 0.000 2.062 39 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 39 K C 2.324 178.926 176.600 0.003 0.000 1.051 39 K CA 1.522 57.802 56.287 -0.011 0.000 0.941 39 K CB -1.014 31.497 32.500 0.019 0.000 0.719 39 K HN 0.628 nan 8.250 nan 0.000 0.440 40 A N 1.171 124.021 122.820 0.050 0.000 1.865 40 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 40 A C 2.137 179.856 177.584 0.226 0.000 1.191 40 A CA 1.443 53.588 52.037 0.179 0.000 0.623 40 A CB -0.794 18.410 19.000 0.339 0.000 0.826 40 A HN 0.275 nan 8.150 nan 0.000 0.444 41 F N 1.677 121.489 119.950 -0.229 0.000 2.010 41 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 41 F C 2.004 177.745 175.800 -0.099 0.000 1.146 41 F CA 2.197 60.038 58.000 -0.264 0.000 1.181 41 F CB -0.554 37.809 39.000 -1.062 0.000 0.965 41 F HN 0.231 nan 8.300 nan 0.000 0.480 42 N N 0.878 119.437 118.700 -0.236 0.000 2.417 42 N HA -0.186 4.554 4.740 -0.000 0.000 0.187 42 N C 1.827 177.223 175.510 -0.190 0.000 1.027 42 N CA 1.063 53.960 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 1.569 124.318 122.820 -0.117 0.000 1.841 43 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 43 A C 2.167 179.695 177.584 -0.093 0.000 1.195 43 A CA 1.291 53.287 52.037 -0.068 0.000 0.611 43 A CB -0.276 18.719 19.000 -0.010 0.000 0.835 43 A HN 0.210 nan 8.150 nan 0.000 0.443 44 K N -0.439 119.898 120.400 -0.105 0.000 2.228 44 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 44 K C 1.993 178.487 176.600 -0.176 0.000 1.051 44 K CA 1.355 57.575 56.287 -0.110 0.000 0.960 44 K CB -0.263 32.193 32.500 -0.074 0.000 0.743 44 K HN 0.714 nan 8.250 nan 0.000 0.458 45 T N -0.344 114.018 114.554 -0.319 0.000 2.977 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 45 T C 1.282 175.868 174.700 -0.190 0.000 1.105 45 T CA 1.110 62.998 62.100 -0.352 0.000 1.116 45 T CB -0.140 68.365 68.868 -0.605 0.000 0.878 45 T HN 0.053 nan 8.240 nan 0.000 0.509 46 D N 1.547 121.860 120.400 -0.146 0.000 2.097 46 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 46 D C 2.436 178.694 176.300 -0.070 0.000 0.984 46 D CA 1.363 55.309 54.000 -0.091 0.000 0.826 46 D CB -0.236 40.521 40.800 -0.072 0.000 0.973 46 D HN 0.444 nan 8.370 nan 0.000 0.460 47 S N 0.672 116.330 115.700 -0.069 0.000 2.355 47 S HA -0.059 4.411 4.470 -0.000 0.000 0.222 47 S C 1.349 175.921 174.600 -0.047 0.000 1.031 47 S CA 0.040 58.209 58.200 -0.050 0.000 0.993 47 S CB 0.157 63.329 63.200 -0.046 0.000 0.859 47 S HN 0.241 nan 8.310 nan 0.000 0.453 48 I N 2.406 122.939 120.570 -0.062 0.000 2.938 48 I HA -0.011 4.159 4.170 -0.000 0.000 0.285 48 I C -0.061 176.031 176.117 -0.042 0.000 1.182 48 I CA -0.500 60.771 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 0.119 nan 8.210 nan 0.000 0.600 49 E N 6.316 126.503 120.200 -0.021 0.000 2.868 49 E HA -0.095 4.255 4.350 -0.000 0.000 0.246 49 E C -0.577 176.013 176.600 -0.018 0.000 0.962 49 E CA 0.668 57.060 56.400 -0.014 0.000 0.955 49 E CB -0.071 29.629 29.700 -0.000 0.000 0.903 49 E HN 0.364 nan 8.360 nan 0.000 0.524 50 K N 0.585 120.973 120.400 -0.021 0.000 2.218 50 K HA 0.308 4.628 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 0.326 56.601 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 0.688 nan 8.250 nan 0.000 0.468 51 G N 1.761 110.563 108.800 0.003 0.000 2.176 51 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 51 G HA3 -0.249 3.711 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 -0.300 44.807 45.100 0.011 0.000 0.641 51 G HN 0.441 nan 8.290 nan 0.000 0.530 52 L N 2.266 123.503 121.223 0.023 0.000 2.287 52 L HA 0.416 4.756 4.340 -0.000 0.000 0.287 52 L C -1.859 175.043 176.870 0.054 0.000 1.022 52 L CA -2.194 52.666 54.840 0.033 0.000 0.814 52 L CB 1.759 43.834 42.059 0.027 0.000 1.217 52 L HN -0.064 nan 8.230 nan 0.000 0.420 53 P HA 0.036 nan 4.420 nan 0.000 0.264 53 P C -0.766 176.591 177.300 0.095 0.000 1.229 53 P CA 0.045 63.191 63.100 0.078 0.000 0.780 53 P CB 1.188 32.921 31.700 0.054 0.000 0.808 54 I N 6.922 127.583 120.570 0.151 0.000 2.362 54 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 54 I C -2.498 173.736 176.117 0.196 0.000 0.994 54 I CA -3.533 57.869 61.300 0.171 0.000 1.158 54 I CB 2.377 40.493 38.000 0.194 0.000 1.315 54 I HN 0.137 nan 8.210 nan 0.000 0.451 55 P HA 0.116 nan 4.420 nan 0.000 0.282 55 P C -0.760 176.615 177.300 0.126 0.000 1.274 55 P CA 0.002 63.158 63.100 0.093 0.000 0.770 55 P CB 1.831 33.569 31.700 0.063 0.000 0.867 56 V N 5.223 125.192 119.914 0.093 0.000 2.628 56 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 56 V C -0.666 175.435 176.094 0.011 0.000 1.045 56 V CA -0.876 61.511 62.300 0.146 0.000 0.905 56 V CB 2.341 34.315 31.823 0.251 0.000 0.997 56 V HN 0.216 nan 8.190 nan 0.000 0.436 57 V N 8.043 127.967 119.914 0.017 0.000 2.334 57 V HA 0.482 4.602 4.120 -0.000 0.000 0.281 57 V C 0.048 176.009 176.094 -0.221 0.000 1.016 57 V CA -0.369 61.833 62.300 -0.163 0.000 0.832 57 V CB 1.206 32.920 31.823 -0.182 0.000 0.999 57 V HN 0.694 nan 8.190 nan 0.000 0.439 58 I N 3.791 124.153 120.570 -0.346 0.000 2.365 58 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 58 I C 0.406 176.269 176.117 -0.423 0.000 1.004 58 I CA 0.047 61.160 61.300 -0.313 0.000 1.311 58 I CB 1.794 39.471 38.000 -0.540 0.000 1.401 58 I HN 0.553 nan 8.210 nan 0.000 0.491 59 T N 6.307 120.692 114.554 -0.281 0.000 2.833 59 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 59 T C -0.584 173.896 174.700 -0.366 0.000 1.015 59 T CA -0.448 61.487 62.100 -0.274 0.000 0.963 59 T CB 0.569 69.386 68.868 -0.085 0.000 0.955 59 T HN 0.239 nan 8.240 nan 0.000 0.449 60 V N 6.452 126.188 119.914 -0.297 0.000 2.644 60 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 60 V C -0.569 175.342 176.094 -0.304 0.000 1.053 60 V CA -0.603 61.518 62.300 -0.298 0.000 0.987 60 V CB 0.861 32.590 31.823 -0.157 0.000 1.006 60 V HN 0.802 nan 8.190 nan 0.000 0.472 61 Y N 1.020 121.387 120.300 0.112 0.000 2.618 61 Y HA 0.615 5.165 4.550 -0.000 0.000 0.326 61 Y C 1.382 177.321 175.900 0.064 0.000 1.168 61 Y CA -0.508 57.642 58.100 0.083 0.000 1.269 61 Y CB 0.773 39.281 38.460 0.080 0.000 1.388 61 Y HN 0.553 nan 8.280 nan 0.000 0.528 62 A N -0.286 122.676 122.820 0.237 0.000 2.019 62 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 62 A C 1.781 179.441 177.584 0.128 0.000 1.164 62 A CA 1.909 54.026 52.037 0.134 0.000 0.644 62 A CB -0.695 18.363 19.000 0.097 0.000 0.805 62 A HN 0.861 nan 8.150 nan 0.000 0.449 63 D N -0.848 119.655 120.400 0.171 0.000 2.350 63 D HA -0.146 4.494 4.640 -0.000 0.000 0.216 63 D C 0.828 177.219 176.300 0.152 0.000 0.968 63 D CA 0.766 54.854 54.000 0.146 0.000 0.894 63 D CB -0.092 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 -0.991 119.606 120.500 0.161 0.000 3.785 64 R HA -0.167 4.173 4.340 -0.000 0.000 0.476 64 R C 0.796 177.227 176.300 0.219 0.000 0.905 64 R CA 0.912 57.090 56.100 0.131 0.000 1.412 64 R CB -2.230 28.127 30.300 0.094 0.000 2.077 64 R HN 0.100 nan 8.270 nan 0.000 0.504 65 S N -0.103 115.762 115.700 0.275 0.000 2.626 65 S HA 0.632 5.102 4.470 -0.000 0.000 0.257 65 S C -0.141 174.694 174.600 0.392 0.000 1.288 65 S CA 0.053 58.453 58.200 0.334 0.000 0.980 65 S CB 0.503 63.860 63.200 0.262 0.000 0.975 65 S HN 0.290 nan 8.310 nan 0.000 0.577 66 F N -1.494 118.487 119.950 0.051 0.000 2.770 66 F HA 0.653 5.180 4.527 -0.000 0.000 0.313 66 F C -0.709 175.149 175.800 0.096 0.000 1.154 66 F CA -0.734 57.195 58.000 -0.118 0.000 0.923 66 F CB 0.988 39.891 39.000 -0.162 0.000 1.301 66 F HN 0.647 nan 8.300 nan 0.000 0.449 67 T N -0.361 114.286 114.554 0.156 0.000 2.896 67 T HA 0.896 5.246 4.350 -0.000 0.000 0.297 67 T C -1.363 173.548 174.700 0.351 0.000 1.108 67 T CA -0.744 61.475 62.100 0.198 0.000 1.004 67 T CB 2.374 71.329 68.868 0.145 0.000 1.159 67 T HN 1.376 nan 8.240 nan 0.000 0.499 68 F N -0.386 119.625 119.950 0.102 0.000 2.608 68 F HA 0.707 5.234 4.527 0.000 0.000 0.309 68 F C -1.050 174.823 175.800 0.122 0.000 1.103 68 F CA -1.782 56.277 58.000 0.099 0.000 0.954 68 F CB 1.110 40.230 39.000 0.201 0.000 1.267 68 F HN 0.590 nan 8.300 nan 0.000 0.444 69 V N -0.207 119.807 119.914 0.167 0.000 2.357 69 V HA 0.630 4.750 4.120 -0.000 0.000 0.284 69 V C -0.143 176.068 176.094 0.194 0.000 1.018 69 V CA -0.385 61.976 62.300 0.103 0.000 0.841 69 V CB 0.674 32.545 31.823 0.080 0.000 0.991 69 V HN 1.095 nan 8.190 nan 0.000 0.437 70 T N 5.364 120.038 114.554 0.201 0.000 2.729 70 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 70 T C 0.247 175.034 174.700 0.145 0.000 0.928 70 T CA -0.106 62.143 62.100 0.249 0.000 1.045 70 T CB 0.064 69.082 68.868 0.250 0.000 0.902 70 T HN 0.922 nan 8.240 nan 0.000 0.500 71 K N 2.511 122.995 120.400 0.141 0.000 2.617 71 K HA 0.479 4.799 4.320 -0.000 0.000 0.298 71 K C 0.418 177.069 176.600 0.085 0.000 0.984 71 K CA -0.809 55.535 56.287 0.096 0.000 1.299 71 K CB 0.129 32.682 32.500 0.088 0.000 1.608 71 K HN 0.506 nan 8.250 nan 0.000 0.730 72 T N 2.278 116.873 114.554 0.068 0.000 2.902 72 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 72 T C -2.603 172.133 174.700 0.060 0.000 1.009 72 T CA -2.576 59.558 62.100 0.057 0.000 1.051 72 T CB 1.045 69.938 68.868 0.042 0.000 0.999 72 T HN 0.196 nan 8.240 nan 0.000 0.474 73 P HA 0.181 nan 4.420 nan 0.000 0.267 73 P C -2.689 174.637 177.300 0.043 0.000 1.200 73 P CA -1.111 62.022 63.100 0.054 0.000 0.772 73 P CB -0.739 30.989 31.700 0.047 0.000 0.855 74 P HA -0.096 nan 4.420 nan 0.000 0.266 74 P C 0.862 178.179 177.300 0.027 0.000 1.186 74 P CA 0.558 63.678 63.100 0.033 0.000 0.767 74 P CB 0.106 31.824 31.700 0.030 0.000 0.820 75 A N 3.595 126.429 122.820 0.024 0.000 1.933 75 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 75 A C 2.128 179.722 177.584 0.017 0.000 1.175 75 A CA 2.032 54.081 52.037 0.020 0.000 0.628 75 A CB -1.585 17.426 19.000 0.018 0.000 0.814 75 A HN 0.556 nan 8.150 nan 0.000 0.444 76 A N -0.383 122.447 122.820 0.017 0.000 1.883 76 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 76 A C 2.244 179.837 177.584 0.015 0.000 1.186 76 A CA 1.980 54.026 52.037 0.015 0.000 0.624 76 A CB -1.033 17.975 19.000 0.014 0.000 0.822 76 A HN 0.417 nan 8.150 nan 0.000 0.444 77 V N 0.198 120.123 119.914 0.018 0.000 2.295 77 V HA -0.268 3.852 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 1.973 64.284 62.300 0.019 0.000 1.024 77 V CB -0.890 30.947 31.823 0.024 0.000 0.648 77 V HN 0.572 nan 8.190 nan 0.000 0.447 78 L N -0.657 120.577 121.223 0.019 0.000 2.079 78 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 78 L C 2.417 179.295 176.870 0.014 0.000 1.081 78 L CA 1.517 56.368 54.840 0.017 0.000 0.752 78 L CB -0.572 41.498 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 2.627 179.502 176.870 0.010 0.000 1.085 79 L CA 1.192 56.038 54.840 0.011 0.000 0.755 79 L CB -0.442 41.623 42.059 0.011 0.000 0.904 79 L HN 0.228 nan 8.230 nan 0.000 0.435 80 K N 0.371 120.778 120.400 0.011 0.000 2.057 80 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 80 K C 2.132 178.737 176.600 0.009 0.000 1.049 80 K CA 1.360 57.653 56.287 0.010 0.000 0.931 80 K CB -0.048 32.458 32.500 0.010 0.000 0.714 80 K HN 0.303 nan 8.250 nan 0.000 0.440 81 K N 0.600 121.006 120.400 0.010 0.000 2.002 81 K HA -0.102 4.218 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 1.281 57.573 56.287 0.009 0.000 0.930 81 K CB -0.267 32.239 32.500 0.011 0.000 0.714 81 K HN 0.096 nan 8.250 nan 0.000 0.438 82 A N 1.764 124.589 122.820 0.008 0.000 1.892 82 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 82 A C 2.384 179.972 177.584 0.006 0.000 1.188 82 A CA 2.165 54.206 52.037 0.007 0.000 0.631 82 A CB -0.811 18.194 19.000 0.008 0.000 0.822 82 A HN 0.383 nan 8.150 nan 0.000 0.447 83 A N -2.117 120.707 122.820 0.007 0.000 2.119 83 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 83 A C 2.011 179.598 177.584 0.005 0.000 1.153 83 A CA 1.391 53.432 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 2.029 nan 8.150 nan 0.000 0.458 84 G N -0.475 108.328 108.800 0.006 0.000 2.143 84 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 84 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 84 G C 0.261 175.164 174.900 0.005 0.000 0.991 84 G CA 0.493 45.596 45.100 0.005 0.000 0.689 84 G HN 1.319 nan 8.290 nan 0.000 0.522 85 I N -3.968 116.605 120.570 0.006 0.000 2.918 85 I HA 0.753 4.923 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 -1.251 60.053 61.300 0.005 0.000 1.142 85 I CB 1.093 39.096 38.000 0.005 0.000 1.356 85 I HN -0.109 nan 8.210 nan 0.000 0.524 86 K N 0.745 121.149 120.400 0.006 0.000 2.287 86 K HA 0.223 4.543 4.320 -0.000 0.000 0.199 86 K C 0.722 177.326 176.600 0.006 0.000 1.061 86 K CA 0.356 56.647 56.287 0.006 0.000 0.976 86 K CB 0.464 32.967 32.500 0.005 0.000 0.898 86 K HN 0.703 nan 8.250 nan 0.000 0.492 87 S N -0.941 114.762 115.700 0.006 0.000 2.740 87 S HA 0.568 5.038 4.470 -0.000 0.000 0.300 87 S C 0.120 174.724 174.600 0.005 0.000 1.147 87 S CA -0.655 57.549 58.200 0.006 0.000 0.871 87 S CB 1.302 64.505 63.200 0.005 0.000 1.173 87 S HN 0.238 nan 8.310 nan 0.000 0.510 88 G N 0.976 109.779 108.800 0.005 0.000 2.529 88 G HA2 0.268 4.228 3.960 -0.000 0.000 0.234 88 G HA3 0.268 4.228 3.960 -0.000 0.000 0.234 88 G C 0.825 175.728 174.900 0.004 0.000 1.527 88 G CA 0.486 45.589 45.100 0.005 0.000 1.062 88 G HN 1.237 nan 8.290 nan 0.000 0.558 89 S N -2.448 113.255 115.700 0.004 0.000 2.603 89 S HA 0.412 4.882 4.470 -0.000 0.000 0.232 89 S C 1.729 176.331 174.600 0.003 0.000 1.016 89 S CA 0.816 59.018 58.200 0.003 0.000 0.976 89 S CB 0.554 63.757 63.200 0.003 0.000 0.921 89 S HN 2.212 nan 8.310 nan 0.000 0.516 90 G N 2.277 111.078 108.800 0.003 0.000 4.148 90 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.221 90 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.221 90 G C 0.090 174.991 174.900 0.002 0.000 1.373 90 G CA 0.565 45.667 45.100 0.002 0.000 0.940 90 G HN 0.546 nan 8.290 nan 0.000 0.610 91 K N 2.418 122.820 120.400 0.002 0.000 2.602 91 K HA 0.539 4.859 4.320 -0.000 0.000 0.201 91 K C -2.539 174.062 176.600 0.003 0.000 1.070 91 K CA -1.871 54.417 56.287 0.002 0.000 1.026 91 K CB 1.517 34.018 32.500 0.002 0.000 1.534 91 K HN 0.291 nan 8.250 nan 0.000 0.560 92 P HA -0.078 nan 4.420 nan 0.000 0.268 92 P C -0.090 177.212 177.300 0.003 0.000 1.189 92 P CA 0.638 63.740 63.100 0.003 0.000 0.771 92 P CB 0.383 32.085 31.700 0.004 0.000 0.822 93 N N -0.840 117.862 118.700 0.003 0.000 2.649 93 N HA -0.311 4.429 4.740 -0.000 0.000 0.214 93 N C 1.220 176.731 175.510 0.003 0.000 1.042 93 N CA 1.690 54.741 53.050 0.003 0.000 1.906 93 N CB -1.146 37.343 38.487 0.003 0.000 0.898 93 N HN 0.464 nan 8.380 nan 0.000 0.532 94 K N 1.440 121.842 120.400 0.002 0.000 2.031 94 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 94 K C -0.217 176.384 176.600 0.002 0.000 1.049 94 K CA 1.635 57.923 56.287 0.002 0.000 0.939 94 K CB 0.155 32.656 32.500 0.002 0.000 0.717 94 K HN 0.217 nan 8.250 nan 0.000 0.438 95 D N 0.638 121.040 120.400 0.002 0.000 2.593 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 95 D C -1.634 174.668 176.300 0.003 0.000 1.140 95 D CA -0.772 53.230 54.000 0.002 0.000 0.855 95 D CB 1.121 41.922 40.800 0.002 0.000 1.267 95 D HN 0.129 nan 8.370 nan 0.000 0.532 96 K N 2.020 122.422 120.400 0.003 0.000 2.258 96 K HA 0.367 4.687 4.320 -0.000 0.000 0.284 96 K C 0.701 177.303 176.600 0.003 0.000 1.051 96 K CA -0.756 55.533 56.287 0.003 0.000 0.923 96 K CB 1.823 34.325 32.500 0.003 0.000 1.046 96 K HN 0.239 nan 8.250 nan 0.000 0.474 97 V N -0.237 119.679 119.914 0.003 0.000 3.471 97 V HA 0.324 4.444 4.120 -0.000 0.000 0.258 97 V C 0.696 176.792 176.094 0.004 0.000 1.192 97 V CA 0.690 62.992 62.300 0.003 0.000 1.116 97 V CB -0.218 31.607 31.823 0.004 0.000 0.792 97 V HN 0.890 nan 8.190 nan 0.000 0.459 98 G N 0.534 109.336 108.800 0.004 0.000 2.645 98 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 98 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 98 G C -1.685 173.217 174.900 0.004 0.000 1.415 98 G CA -0.517 44.585 45.100 0.004 0.000 0.785 98 G HN 0.411 nan 8.290 nan 0.000 0.483 99 K N -0.684 119.719 120.400 0.004 0.000 2.508 99 K HA 0.769 5.089 4.320 -0.000 0.000 0.260 99 K C -1.724 174.879 176.600 0.005 0.000 0.949 99 K CA -0.832 55.458 56.287 0.004 0.000 0.834 99 K CB 2.183 34.685 32.500 0.004 0.000 1.365 99 K HN 0.536 nan 8.250 nan 0.000 0.437 100 I N 1.350 121.923 120.570 0.005 0.000 2.607 100 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 100 I C -0.070 176.049 176.117 0.005 0.000 1.129 100 I CA -0.899 60.404 61.300 0.005 0.000 1.042 100 I CB 2.529 40.533 38.000 0.006 0.000 1.242 100 I HN 0.847 nan 8.210 nan 0.000 0.421 101 S N 5.385 121.088 115.700 0.005 0.000 2.576 101 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 101 S C 1.127 175.730 174.600 0.005 0.000 1.339 101 S CA -0.584 57.619 58.200 0.004 0.000 1.039 101 S CB 1.365 64.567 63.200 0.004 0.000 0.902 101 S HN 0.594 nan 8.310 nan 0.000 0.516 102 R N 1.476 121.979 120.500 0.004 0.000 2.159 102 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 102 R C 2.366 178.668 176.300 0.005 0.000 1.131 102 R CA 1.393 57.496 56.100 0.005 0.000 0.982 102 R CB -1.422 28.881 30.300 0.004 0.000 0.868 102 R HN 0.882 nan 8.270 nan 0.000 0.453 103 A N 1.001 123.824 122.820 0.005 0.000 1.898 103 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 103 A C 2.124 179.711 177.584 0.005 0.000 1.181 103 A CA 1.017 53.057 52.037 0.005 0.000 0.620 103 A CB -0.326 18.677 19.000 0.004 0.000 0.819 103 A HN 0.327 nan 8.150 nan 0.000 0.442 104 Q N -0.276 119.527 119.800 0.005 0.000 2.061 104 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 104 Q C 2.087 178.092 176.000 0.007 0.000 0.984 104 Q CA 1.528 57.334 55.803 0.006 0.000 0.846 104 Q CB -0.406 28.336 28.738 0.006 0.000 0.902 104 Q HN 0.675 nan 8.270 nan 0.000 0.421 105 L N 0.588 121.816 121.223 0.007 0.000 2.079 105 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 105 L C 2.452 179.327 176.870 0.008 0.000 1.081 105 L CA 1.373 56.218 54.840 0.008 0.000 0.752 105 L CB -0.523 41.540 42.059 0.007 0.000 0.896 105 L HN 0.336 nan 8.230 nan 0.000 0.433 106 Q N -0.196 119.609 119.800 0.007 0.000 2.124 106 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 106 Q C 2.073 178.078 176.000 0.008 0.000 0.977 106 Q CA 1.405 57.212 55.803 0.007 0.000 0.850 106 Q CB -0.073 28.669 28.738 0.006 0.000 0.901 106 Q HN 0.592 nan 8.270 nan 0.000 0.429 107 E N 0.592 120.796 120.200 0.008 0.000 2.072 107 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 107 E C 1.976 178.582 176.600 0.010 0.000 0.985 107 E CA 0.840 57.245 56.400 0.008 0.000 0.801 107 E CB -0.039 29.665 29.700 0.007 0.000 0.750 107 E HN 0.371 nan 8.360 nan 0.000 0.452 108 I N 1.182 121.758 120.570 0.010 0.000 2.315 108 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 108 I C 2.519 178.644 176.117 0.013 0.000 1.117 108 I CA 0.726 62.034 61.300 0.012 0.000 1.404 108 I CB -0.278 37.730 38.000 0.012 0.000 1.071 108 I HN 0.055 nan 8.210 nan 0.000 0.419 109 A N 0.250 123.077 122.820 0.012 0.000 1.969 109 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 109 A C 2.244 179.835 177.584 0.013 0.000 1.169 109 A CA 1.585 53.629 52.037 0.012 0.000 0.635 109 A CB -0.443 18.564 19.000 0.011 0.000 0.810 109 A HN 0.390 nan 8.150 nan 0.000 0.445 110 Q N -0.373 119.434 119.800 0.012 0.000 2.172 110 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 110 Q C 1.858 177.866 176.000 0.013 0.000 0.964 110 Q CA 2.260 58.070 55.803 0.011 0.000 0.855 110 Q CB -0.639 28.104 28.738 0.009 0.000 0.918 110 Q HN 0.540 nan 8.270 nan 0.000 0.444 111 T N 0.527 115.089 114.554 0.014 0.000 2.851 111 T HA -0.010 4.340 4.350 -0.000 0.000 0.262 111 T C 1.286 175.998 174.700 0.020 0.000 1.043 111 T CA 1.022 63.132 62.100 0.016 0.000 1.140 111 T CB 0.023 68.901 68.868 0.017 0.000 0.872 111 T HN 0.151 nan 8.240 nan 0.000 0.446 112 K N 1.521 121.933 120.400 0.021 0.000 2.432 112 K HA 0.313 4.633 4.320 -0.000 0.000 0.196 112 K C 2.449 179.062 176.600 0.023 0.000 1.038 112 K CA 0.550 56.852 56.287 0.024 0.000 0.986 112 K CB -0.570 31.944 32.500 0.023 0.000 0.782 112 K HN 0.319 nan 8.250 nan 0.000 0.485 113 A N 2.120 124.951 122.820 0.019 0.000 1.929 113 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 113 A C 2.440 180.036 177.584 0.020 0.000 1.211 113 A CA 2.614 54.662 52.037 0.018 0.000 0.657 113 A CB -0.786 18.223 19.000 0.015 0.000 0.827 113 A HN 0.338 nan 8.150 nan 0.000 0.462 114 A N -0.858 121.976 122.820 0.022 0.000 1.908 114 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 114 A C 1.713 179.315 177.584 0.030 0.000 1.181 114 A CA 1.921 53.973 52.037 0.025 0.000 0.627 114 A CB -0.451 18.565 19.000 0.027 0.000 0.818 114 A HN 0.563 nan 8.150 nan 0.000 0.445 115 D N -1.102 119.318 120.400 0.032 0.000 2.350 115 D HA 0.153 4.793 4.640 -0.000 0.000 0.213 115 D C 0.485 176.804 176.300 0.031 0.000 1.031 115 D CA 0.246 54.268 54.000 0.037 0.000 0.861 115 D CB 0.077 40.903 40.800 0.042 0.000 0.926 115 D HN 0.471 nan 8.370 nan 0.000 0.520 116 M N -0.145 119.471 119.600 0.026 0.000 2.314 116 M HA 0.110 4.590 4.480 -0.000 0.000 0.342 116 M C 1.486 177.798 176.300 0.019 0.000 1.171 116 M CA -0.086 55.227 55.300 0.022 0.000 1.098 116 M CB 1.846 34.458 32.600 0.019 0.000 1.559 116 M HN -0.340 nan 8.290 nan 0.000 0.459 117 T N 1.024 115.588 114.554 0.017 0.000 3.081 117 T HA 0.105 4.455 4.350 -0.000 0.000 0.255 117 T C 0.900 175.608 174.700 0.013 0.000 1.113 117 T CA 0.323 62.432 62.100 0.015 0.000 1.082 117 T CB -0.291 68.585 68.868 0.014 0.000 0.939 117 T HN 0.892 nan 8.240 nan 0.000 0.506 118 G N 0.645 109.452 108.800 0.012 0.000 2.115 118 G HA2 0.266 4.226 3.960 -0.000 0.000 0.244 118 G HA3 0.266 4.226 3.960 -0.000 0.000 0.244 118 G C 1.125 176.031 174.900 0.010 0.000 1.105 118 G CA 0.205 45.311 45.100 0.011 0.000 0.893 118 G HN 0.469 nan 8.290 nan 0.000 0.443 119 A N 2.572 125.398 122.820 0.008 0.000 1.897 119 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 119 A C 1.221 178.809 177.584 0.007 0.000 1.181 119 A CA 1.746 53.788 52.037 0.008 0.000 0.620 119 A CB -0.149 18.855 19.000 0.007 0.000 0.821 119 A HN 0.811 nan 8.150 nan 0.000 0.443 120 D N -2.195 118.209 120.400 0.007 0.000 2.493 120 D HA 0.407 5.047 4.640 -0.000 0.000 0.239 120 D C 1.116 177.420 176.300 0.007 0.000 1.049 120 D CA -0.328 53.675 54.000 0.007 0.000 1.008 120 D CB 0.455 41.258 40.800 0.006 0.000 1.398 120 D HN 0.065 nan 8.370 nan 0.000 0.513 121 I N -1.522 119.052 120.570 0.007 0.000 2.264 121 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 121 I C 1.180 177.301 176.117 0.007 0.000 1.111 121 I CA 1.432 62.736 61.300 0.007 0.000 1.382 121 I CB -1.423 36.581 38.000 0.006 0.000 1.060 121 I HN 0.333 nan 8.210 nan 0.000 0.418 122 E N 2.286 122.490 120.200 0.006 0.000 2.058 122 E HA -0.123 4.227 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 2.121 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 0.660 nan 8.360 nan 0.000 0.450 123 A N 0.641 123.465 122.820 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 2.017 54.059 52.037 0.007 0.000 0.623 123 A CB -0.610 18.395 19.000 0.007 0.000 0.826 123 A HN 0.193 nan 8.150 nan 0.000 0.444 124 M N -0.891 118.715 119.600 0.009 0.000 2.117 124 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 124 M C 2.271 178.577 176.300 0.010 0.000 1.065 124 M CA 2.033 57.340 55.300 0.010 0.000 1.114 124 M CB -0.838 31.769 32.600 0.011 0.000 1.361 124 M HN 0.454 nan 8.290 nan 0.000 0.408 125 T N -0.201 114.358 114.554 0.009 0.000 2.720 125 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 125 T C 1.862 176.567 174.700 0.008 0.000 1.037 125 T CA 1.287 63.392 62.100 0.008 0.000 1.144 125 T CB -0.308 68.564 68.868 0.007 0.000 0.864 125 T HN 0.364 nan 8.240 nan 0.000 0.444 126 R N 0.647 121.151 120.500 0.008 0.000 2.092 126 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 126 R C 2.682 178.987 176.300 0.008 0.000 1.119 126 R CA 1.229 57.333 56.100 0.007 0.000 0.970 126 R CB -0.261 30.043 30.300 0.007 0.000 0.864 126 R HN 0.263 nan 8.270 nan 0.000 0.440 127 S N 0.838 116.543 115.700 0.009 0.000 2.387 127 S HA -0.149 4.321 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 1.334 59.540 58.200 0.010 0.000 1.014 127 S CB -0.145 63.062 63.200 0.011 0.000 0.836 127 S HN 0.332 nan 8.310 nan 0.000 0.466 128 I N 1.117 121.694 120.570 0.011 0.000 2.500 128 I HA -0.083 4.087 4.170 -0.000 0.000 0.252 128 I C 2.350 178.473 176.117 0.010 0.000 1.142 128 I CA 0.851 62.158 61.300 0.011 0.000 1.451 128 I CB -0.369 37.638 38.000 0.011 0.000 1.093 128 I HN 0.300 nan 8.210 nan 0.000 0.430 129 E N 1.112 121.317 120.200 0.008 0.000 2.118 129 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 129 E C 2.280 178.885 176.600 0.007 0.000 0.992 129 E CA 1.259 57.663 56.400 0.007 0.000 0.804 129 E CB -0.284 29.420 29.700 0.007 0.000 0.741 129 E HN 0.584 nan 8.360 nan 0.000 0.458 130 G N 1.008 109.813 108.800 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 1.752 176.656 174.900 0.008 0.000 1.131 130 G CA 1.381 46.486 45.100 0.007 0.000 0.775 130 G HN 0.391 nan 8.290 nan 0.000 0.547 131 T N -1.212 113.347 114.554 0.009 0.000 2.896 131 T HA 0.283 4.633 4.350 -0.000 0.000 0.263 131 T C 2.568 177.273 174.700 0.008 0.000 1.050 131 T CA 1.562 63.668 62.100 0.009 0.000 1.140 131 T CB -0.254 68.621 68.868 0.011 0.000 0.877 131 T HN 0.250 nan 8.240 nan 0.000 0.457 132 A N 2.231 125.056 122.820 0.008 0.000 1.873 132 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 132 A C 2.587 180.174 177.584 0.006 0.000 1.186 132 A CA 1.233 53.274 52.037 0.007 0.000 0.616 132 A CB -0.654 18.351 19.000 0.007 0.000 0.823 132 A HN 0.555 nan 8.150 nan 0.000 0.442 133 R N 0.007 120.510 120.500 0.006 0.000 2.193 133 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 133 R C 1.955 178.258 176.300 0.005 0.000 1.110 133 R CA 1.359 57.462 56.100 0.005 0.000 0.988 133 R CB -0.269 30.034 30.300 0.005 0.000 0.871 133 R HN 0.476 nan 8.270 nan 0.000 0.458 134 S N 0.367 116.071 115.700 0.006 0.000 2.501 134 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 134 S C 1.594 176.198 174.600 0.006 0.000 0.997 134 S CA 0.590 58.793 58.200 0.006 0.000 0.919 134 S CB 0.238 63.442 63.200 0.006 0.000 0.778 134 S HN 0.249 nan 8.310 nan 0.000 0.523 135 M N 0.341 119.944 119.600 0.006 0.000 2.441 135 M HA 0.228 4.708 4.480 -0.000 0.000 0.244 135 M C 1.317 177.620 176.300 0.005 0.000 1.122 135 M CA 0.306 55.610 55.300 0.006 0.000 1.041 135 M CB 0.324 32.928 32.600 0.007 0.000 1.438 135 M HN 0.390 nan 8.290 nan 0.000 0.484 136 G N 2.015 110.818 108.800 0.005 0.000 2.147 136 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 136 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 136 G C -0.204 174.699 174.900 0.004 0.000 1.005 136 G CA -0.266 44.837 45.100 0.004 0.000 0.713 136 G HN 0.413 nan 8.290 nan 0.000 0.515 137 L N 0.935 122.161 121.223 0.005 0.000 2.276 137 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 137 L C 0.854 177.727 176.870 0.005 0.000 1.024 137 L CA -1.146 53.697 54.840 0.005 0.000 0.826 137 L CB 1.519 43.582 42.059 0.006 0.000 1.211 137 L HN -0.043 nan 8.230 nan 0.000 0.422 138 V N 4.012 123.929 119.914 0.004 0.000 3.003 138 V HA 0.246 4.366 4.120 -0.000 0.000 0.305 138 V C 0.272 176.369 176.094 0.004 0.000 1.078 138 V CA -0.455 61.847 62.300 0.004 0.000 1.083 138 V CB 1.988 33.813 31.823 0.004 0.000 1.039 138 V HN 0.428 nan 8.190 nan 0.000 0.481 139 V N 3.336 123.253 119.914 0.004 0.000 2.443 139 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 139 V C -0.339 175.757 176.094 0.004 0.000 1.021 139 V CA -0.679 61.624 62.300 0.004 0.000 0.848 139 V CB 1.712 33.538 31.823 0.005 0.000 0.998 139 V HN 0.983 nan 8.190 nan 0.000 0.424 140 E N 2.672 122.874 120.200 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 -0.589 55.813 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