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 3i9e_1_P DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 L N 2.740 123.978 121.223 0.024 0.000 2.294 2 L HA 0.879 5.219 4.340 0.000 0.000 0.283 2 L C -0.556 176.248 176.870 -0.110 0.000 1.015 2 L CA -0.646 54.217 54.840 0.038 0.000 0.831 2 L CB 1.298 43.442 42.059 0.142 0.000 1.217 2 L HN 0.764 nan 8.230 nan 0.000 0.420 3 M N 2.279 121.810 119.600 -0.116 0.000 2.719 3 M HA 0.823 5.303 4.480 0.000 0.000 0.291 3 M C -2.769 173.429 176.300 -0.171 0.000 1.264 3 M CA -1.886 53.192 55.300 -0.371 0.000 0.811 3 M CB 1.482 33.796 32.600 -0.477 0.000 1.756 3 M HN 0.181 nan 8.290 nan 0.000 0.464 4 P HA 0.330 nan 4.420 nan 0.000 0.280 4 P C -1.502 175.750 177.300 -0.080 0.000 1.244 4 P CA -0.390 62.666 63.100 -0.073 0.000 0.784 4 P CB 0.509 32.141 31.700 -0.114 0.000 0.913 5 R N 2.495 122.985 120.500 -0.017 0.000 2.357 5 R HA 0.521 4.861 4.340 0.000 0.000 0.296 5 R C -0.204 176.083 176.300 -0.021 0.000 1.052 5 R CA -0.999 55.091 56.100 -0.017 0.000 0.988 5 R CB 0.932 31.229 30.300 -0.007 0.000 1.025 5 R HN 0.445 nan 8.270 nan 0.000 0.469 6 R N 2.112 122.602 120.500 -0.018 0.000 1.328 6 R HA -0.222 4.118 4.340 0.000 0.000 0.395 6 R C -1.338 174.945 176.300 -0.027 0.000 1.339 6 R CA 1.010 57.098 56.100 -0.019 0.000 1.351 6 R CB -0.008 30.279 30.300 -0.021 0.000 3.744 6 R HN 0.852 nan 8.270 nan 0.000 0.472 7 M N 3.500 123.083 119.600 -0.027 0.000 2.667 7 M HA 0.270 4.750 4.480 0.000 0.000 0.286 7 M C 0.781 177.026 176.300 -0.090 0.000 1.270 7 M CA -0.833 54.444 55.300 -0.038 0.000 0.826 7 M CB 1.979 34.582 32.600 0.005 0.000 1.743 7 M HN 0.634 nan 8.290 nan 0.000 0.460 8 K N -0.247 120.049 120.400 -0.173 0.000 2.242 8 K HA 0.183 4.503 4.320 0.000 0.000 0.200 8 K C -0.839 175.419 176.600 -0.570 0.000 1.050 8 K CA 0.915 56.954 56.287 -0.414 0.000 0.981 8 K CB 0.585 32.748 32.500 -0.563 0.000 0.795 8 K HN 0.527 nan 8.250 nan 0.000 0.477 9 Y N 0.833 121.147 120.300 0.023 0.000 2.470 9 Y HA 0.323 4.873 4.550 0.000 0.000 0.341 9 Y C -0.850 175.070 175.900 0.034 0.000 1.021 9 Y CA -1.542 56.571 58.100 0.021 0.000 1.025 9 Y CB 1.590 40.058 38.460 0.014 0.000 1.266 9 Y HN -0.132 nan 8.280 nan 0.000 0.448 10 R N 1.931 122.552 120.500 0.201 0.000 2.540 10 R HA 0.720 5.060 4.340 0.000 0.000 0.287 10 R C -1.302 175.048 176.300 0.084 0.000 0.980 10 R CA -1.205 54.974 56.100 0.131 0.000 0.966 10 R CB 1.439 31.799 30.300 0.099 0.000 1.106 10 R HN 0.690 nan 8.270 nan 0.000 0.480 11 K N 1.477 121.896 120.400 0.032 0.000 6.399 11 K HA -0.188 4.132 4.320 0.000 0.000 0.786 11 K C -1.328 175.265 176.600 -0.012 0.000 1.948 11 K CA 0.760 57.035 56.287 -0.021 0.000 1.668 11 K CB -0.653 31.830 32.500 -0.027 0.000 2.091 11 K HN 0.930 nan 8.250 nan 0.000 0.304 12 Q N 1.945 121.727 119.800 -0.030 0.000 2.372 12 Q HA 0.418 4.758 4.340 0.000 0.000 0.273 12 Q C -0.566 175.410 176.000 -0.040 0.000 1.078 12 Q CA -1.293 54.497 55.803 -0.023 0.000 0.806 12 Q CB 1.792 30.539 28.738 0.014 0.000 1.332 12 Q HN 0.363 nan 8.270 nan 0.000 0.435 13 Q N 0.934 120.719 119.800 -0.026 0.000 2.498 13 Q HA -0.104 4.236 4.340 0.000 0.000 0.299 13 Q C 0.653 176.671 176.000 0.029 0.000 1.178 13 Q CA 0.655 56.455 55.803 -0.005 0.000 0.997 13 Q CB 0.570 29.309 28.738 0.001 0.000 1.306 13 Q HN 0.593 nan 8.270 nan 0.000 0.468 14 R N 0.480 121.027 120.500 0.079 0.000 2.073 14 R HA -0.031 4.309 4.340 0.000 0.000 0.229 14 R C 1.107 177.556 176.300 0.248 0.000 1.120 14 R CA 0.806 57.028 56.100 0.203 0.000 0.967 14 R CB -0.485 29.940 30.300 0.208 0.000 0.862 14 R HN 0.905 nan 8.270 nan 0.000 0.436 15 G N 0.762 109.650 108.800 0.147 0.000 2.601 15 G HA2 -0.343 3.617 3.960 0.000 0.000 0.252 15 G HA3 -0.343 3.617 3.960 0.000 0.000 0.252 15 G C -0.607 174.383 174.900 0.151 0.000 1.294 15 G CA 0.150 45.331 45.100 0.136 0.000 0.912 15 G HN 0.393 nan 8.290 nan 0.000 0.574 16 R N -1.535 119.049 120.500 0.140 0.000 2.561 16 R HA 0.432 4.772 4.340 0.000 0.000 0.266 16 R C -0.884 175.473 176.300 0.095 0.000 1.091 16 R CA -0.948 55.211 56.100 0.099 0.000 0.927 16 R CB 0.880 31.210 30.300 0.051 0.000 1.240 16 R HN 0.526 nan 8.270 nan 0.000 0.449 17 L N 4.483 125.745 121.223 0.063 0.000 2.727 17 L HA 0.266 4.606 4.340 0.000 0.000 0.237 17 L C 1.043 177.925 176.870 0.020 0.000 1.370 17 L CA 0.051 54.922 54.840 0.053 0.000 1.248 17 L CB -0.269 41.800 42.059 0.017 0.000 1.556 17 L HN 0.515 nan 8.230 nan 0.000 0.420 18 K N 1.034 121.449 120.400 0.024 0.000 2.151 18 K HA 0.085 4.405 4.320 0.000 0.000 0.205 18 K C 1.048 177.653 176.600 0.007 0.000 0.952 18 K CA 0.531 56.825 56.287 0.011 0.000 0.993 18 K CB -0.439 32.069 32.500 0.013 0.000 1.164 18 K HN 0.477 nan 8.250 nan 0.000 0.638 19 G N 0.098 108.902 108.800 0.006 0.000 2.224 19 G HA2 0.211 4.171 3.960 0.000 0.000 0.239 19 G HA3 0.211 4.171 3.960 0.000 0.000 0.239 19 G C -0.580 174.323 174.900 0.004 0.000 1.240 19 G CA 0.077 45.178 45.100 0.002 0.000 0.896 19 G HN 0.508 nan 8.290 nan 0.000 0.496 20 A N 3.063 125.883 122.820 -0.000 0.000 2.376 20 A HA 0.688 5.008 4.320 0.000 0.000 0.298 20 A C 0.919 178.500 177.584 -0.005 0.000 1.271 20 A CA 0.424 52.461 52.037 0.000 0.000 0.926 20 A CB 0.056 19.054 19.000 -0.003 0.000 1.141 20 A HN 1.466 nan 8.150 nan 0.000 0.539 21 T N -0.003 114.548 114.554 -0.004 0.000 2.606 21 T HA 0.554 4.904 4.350 0.000 0.000 0.280 21 T C 0.155 174.842 174.700 -0.022 0.000 1.074 21 T CA -0.424 61.667 62.100 -0.015 0.000 1.140 21 T CB -0.209 68.650 68.868 -0.015 0.000 1.631 21 T HN 1.031 nan 8.240 nan 0.000 0.464 22 K N 0.409 120.787 120.400 -0.036 0.000 2.412 22 K HA 0.177 4.497 4.320 0.000 0.000 0.248 22 K C 0.989 177.558 176.600 -0.051 0.000 1.047 22 K CA 0.645 56.898 56.287 -0.056 0.000 1.029 22 K CB -1.400 31.072 32.500 -0.047 0.000 0.760 22 K HN 2.039 nan 8.250 nan 0.000 0.457 23 G N -0.285 108.470 108.800 -0.075 0.000 2.418 23 G HA2 -0.023 3.937 3.960 0.000 0.000 0.206 23 G HA3 -0.023 3.937 3.960 0.000 0.000 0.206 23 G C 0.776 175.629 174.900 -0.078 0.000 1.202 23 G CA 0.366 45.436 45.100 -0.051 0.000 1.061 23 G HN 1.134 nan 8.290 nan 0.000 0.563 24 G N 0.216 109.014 108.800 -0.003 0.000 2.912 24 G HA2 0.106 4.066 3.960 0.000 0.000 0.214 24 G HA3 0.106 4.066 3.960 0.000 0.000 0.214 24 G C 1.314 176.212 174.900 -0.003 0.000 1.341 24 G CA 3.592 48.731 45.100 0.064 0.000 0.794 24 G HN 2.626 nan 8.290 nan 0.000 0.691 25 D N -2.768 117.647 120.400 0.025 0.000 2.462 25 D HA -0.292 4.348 4.640 0.000 0.000 0.172 25 D C 0.888 177.268 176.300 0.134 0.000 1.218 25 D CA 2.499 56.504 54.000 0.007 0.000 1.131 25 D CB -1.846 38.885 40.800 -0.114 0.000 1.155 25 D HN 1.078 nan 8.370 nan 0.000 0.443 26 Y N -2.020 118.293 120.300 0.022 0.000 2.777 26 Y HA 0.614 5.164 4.550 0.000 0.000 0.248 26 Y C 0.487 176.396 175.900 0.014 0.000 1.127 26 Y CA -1.091 57.021 58.100 0.020 0.000 1.149 26 Y CB 0.033 38.499 38.460 0.010 0.000 1.230 26 Y HN 0.142 nan 8.280 nan 0.000 0.586 27 V N 1.827 121.880 119.914 0.231 0.000 3.739 27 V HA -0.264 3.856 4.120 0.000 0.000 0.533 27 V C 0.506 176.508 176.094 -0.153 0.000 0.682 27 V CA 1.494 63.829 62.300 0.059 0.000 2.094 27 V CB -0.213 31.611 31.823 0.003 0.000 2.496 27 V HN 1.009 nan 8.190 nan 0.000 0.518 28 A N 1.856 124.567 122.820 -0.181 0.000 2.418 28 A HA 0.548 4.868 4.320 0.000 0.000 0.204 28 A C 0.066 177.039 177.584 -1.018 0.000 1.744 28 A CA 0.822 52.520 52.037 -0.564 0.000 1.159 28 A CB -0.098 18.564 19.000 -0.564 0.000 1.020 28 A HN 1.185 nan 8.150 nan 0.000 0.451 29 F N -0.548 119.144 119.950 -0.430 0.000 1.901 29 F HA 0.485 5.012 4.527 0.000 0.000 0.239 29 F C 1.723 177.292 175.800 -0.384 0.000 1.133 29 F CA 0.240 57.842 58.000 -0.663 0.000 1.271 29 F CB -0.498 37.424 39.000 -1.797 0.000 1.652 29 F HN 0.207 nan 8.300 nan 0.000 0.543 30 G N 0.028 108.799 108.800 -0.047 0.000 2.563 30 G HA2 0.188 4.148 3.960 0.000 0.000 0.283 30 G HA3 0.188 4.148 3.960 0.000 0.000 0.283 30 G C -0.054 174.847 174.900 0.000 0.000 1.309 30 G CA -0.186 44.997 45.100 0.139 0.000 1.022 30 G HN 0.182 nan 8.290 nan 0.000 0.501 31 D N -1.255 119.125 120.400 -0.033 0.000 2.340 31 D HA 0.133 4.773 4.640 0.000 0.000 0.220 31 D C -0.724 175.195 176.300 -0.634 0.000 1.039 31 D CA 0.989 54.801 54.000 -0.313 0.000 0.866 31 D CB 0.316 40.922 40.800 -0.324 0.000 0.913 31 D HN 0.188 nan 8.370 nan 0.000 0.523 32 Y N -0.993 119.367 120.300 0.100 0.000 2.474 32 Y HA 0.451 5.001 4.550 0.000 0.000 0.326 32 Y C 0.411 176.393 175.900 0.136 0.000 1.160 32 Y CA -1.184 56.979 58.100 0.104 0.000 1.056 32 Y CB 1.726 40.248 38.460 0.104 0.000 1.330 32 Y HN -0.193 nan 8.280 nan 0.000 0.447 33 G N 1.081 110.060 108.800 0.298 0.000 2.818 33 G HA2 0.660 4.620 3.960 0.000 0.000 0.286 33 G HA3 0.660 4.620 3.960 0.000 0.000 0.286 33 G C -2.401 172.631 174.900 0.221 0.000 1.364 33 G CA -0.916 44.331 45.100 0.246 0.000 0.938 33 G HN 0.434 nan 8.290 nan 0.000 0.490 34 L N 0.918 122.269 121.223 0.215 0.000 2.343 34 L HA 0.734 5.074 4.340 0.000 0.000 0.278 34 L C -0.662 176.270 176.870 0.103 0.000 0.996 34 L CA -1.144 53.807 54.840 0.186 0.000 0.831 34 L CB 1.344 43.590 42.059 0.312 0.000 1.232 34 L HN 0.425 nan 8.230 nan 0.000 0.413 35 V N 5.602 125.565 119.914 0.083 0.000 2.555 35 V HA 0.905 5.025 4.120 0.000 0.000 0.302 35 V C 0.206 176.319 176.094 0.031 0.000 1.038 35 V CA -0.126 62.203 62.300 0.049 0.000 0.887 35 V CB 1.665 33.524 31.823 0.059 0.000 0.991 35 V HN 1.058 nan 8.190 nan 0.000 0.434 36 A N 5.700 128.526 122.820 0.009 0.000 2.304 36 A HA 0.686 5.006 4.320 0.000 0.000 0.271 36 A C 0.324 177.911 177.584 0.006 0.000 1.091 36 A CA -0.341 51.699 52.037 0.004 0.000 0.812 36 A CB 0.705 19.700 19.000 -0.008 0.000 1.056 36 A HN 1.007 nan 8.150 nan 0.000 0.489 37 L N -0.301 120.924 121.223 0.003 0.000 2.966 37 L HA 0.301 4.641 4.340 0.000 0.000 0.262 37 L C 0.018 176.885 176.870 -0.005 0.000 1.165 37 L CA 0.342 55.182 54.840 0.000 0.000 0.978 37 L CB 0.196 42.255 42.059 0.000 0.000 1.337 37 L HN 0.714 nan 8.230 nan 0.000 0.563 38 E N 1.650 121.847 120.200 -0.006 0.000 2.275 38 E HA 0.322 4.672 4.350 0.000 0.000 0.270 38 E C -2.578 174.018 176.600 -0.007 0.000 0.882 38 E CA -1.915 54.479 56.400 -0.011 0.000 0.758 38 E CB 2.662 32.352 29.700 -0.017 0.000 1.195 38 E HN -0.177 nan 8.360 nan 0.000 0.419 39 P HA 0.262 nan 4.420 nan 0.000 0.276 39 P C -1.209 176.083 177.300 -0.014 0.000 1.230 39 P CA 0.011 63.112 63.100 0.001 0.000 0.776 39 P CB 1.409 33.107 31.700 -0.003 0.000 0.888 40 A N 3.080 125.916 122.820 0.027 0.000 2.529 40 A HA 0.699 5.019 4.320 0.000 0.000 0.296 40 A C -1.929 175.774 177.584 0.199 0.000 1.205 40 A CA -0.578 51.472 52.037 0.021 0.000 0.671 40 A CB 0.939 19.951 19.000 0.021 0.000 1.301 40 A HN 0.398 nan 8.150 nan 0.000 0.450 41 W N 0.573 121.864 121.300 -0.015 0.000 2.362 41 W HA 0.618 5.278 4.660 0.000 0.000 0.316 41 W C -1.167 175.327 176.519 -0.041 0.000 1.024 41 W CA -1.252 56.083 57.345 -0.018 0.000 1.270 41 W CB 1.110 30.563 29.460 -0.011 0.000 1.273 41 W HN 0.330 nan 8.180 nan 0.000 0.424 42 I N 3.272 123.933 120.570 0.152 0.000 2.342 42 I HA 0.139 4.309 4.170 0.000 0.000 0.291 42 I C 1.175 177.309 176.117 0.027 0.000 1.010 42 I CA -0.332 61.011 61.300 0.072 0.000 1.308 42 I CB 0.812 38.837 38.000 0.042 0.000 1.400 42 I HN 0.280 nan 8.210 nan 0.000 0.488 43 T N 2.843 117.403 114.554 0.009 0.000 2.913 43 T HA 0.397 4.747 4.350 0.000 0.000 0.297 43 T C 1.322 176.019 174.700 -0.005 0.000 1.029 43 T CA -0.238 61.845 62.100 -0.027 0.000 1.104 43 T CB 1.247 70.084 68.868 -0.052 0.000 0.964 43 T HN 0.646 nan 8.240 nan 0.000 0.532 44 A N 2.317 125.128 122.820 -0.015 0.000 1.978 44 A HA -0.125 4.195 4.320 0.000 0.000 0.220 44 A C 2.344 179.941 177.584 0.021 0.000 1.170 44 A CA 1.425 53.458 52.037 -0.007 0.000 0.636 44 A CB -0.672 18.324 19.000 -0.008 0.000 0.810 44 A HN 0.941 nan 8.150 nan 0.000 0.448 45 Q N -0.820 118.990 119.800 0.016 0.000 2.365 45 Q HA 0.044 4.384 4.340 0.000 0.000 0.203 45 Q C 1.284 177.301 176.000 0.028 0.000 0.929 45 Q CA 0.845 56.661 55.803 0.021 0.000 0.948 45 Q CB 0.031 28.776 28.738 0.011 0.000 1.043 45 Q HN 0.820 nan 8.270 nan 0.000 0.505 46 Q N 0.274 120.098 119.800 0.040 0.000 2.462 46 Q HA 0.189 4.529 4.340 0.000 0.000 0.224 46 Q C 1.996 178.062 176.000 0.110 0.000 0.911 46 Q CA 0.072 55.911 55.803 0.060 0.000 0.925 46 Q CB 0.415 29.186 28.738 0.055 0.000 1.063 46 Q HN 0.332 nan 8.270 nan 0.000 0.572 47 I N 0.986 121.634 120.570 0.130 0.000 2.076 47 I HA -0.303 3.867 4.170 0.000 0.000 0.237 47 I C 2.327 178.551 176.117 0.178 0.000 1.059 47 I CA 1.562 62.996 61.300 0.224 0.000 1.317 47 I CB -0.366 37.736 38.000 0.170 0.000 1.037 47 I HN 0.249 nan 8.210 nan 0.000 0.398 48 E N 1.565 121.829 120.200 0.106 0.000 2.070 48 E HA -0.246 4.104 4.350 0.000 0.000 0.197 48 E C 2.042 178.658 176.600 0.026 0.000 1.004 48 E CA 2.031 58.468 56.400 0.062 0.000 0.805 48 E CB -0.318 29.412 29.700 0.049 0.000 0.744 48 E HN 0.436 nan 8.360 nan 0.000 0.451 49 A N 0.476 123.312 122.820 0.027 0.000 1.972 49 A HA -0.023 4.297 4.320 0.000 0.000 0.219 49 A C 2.393 179.962 177.584 -0.024 0.000 1.169 49 A CA 2.094 54.134 52.037 0.005 0.000 0.635 49 A CB -0.853 18.156 19.000 0.015 0.000 0.810 49 A HN 0.402 nan 8.150 nan 0.000 0.446 50 A N -0.733 122.074 122.820 -0.022 0.000 2.016 50 A HA -0.021 4.299 4.320 0.000 0.000 0.217 50 A C 2.195 179.608 177.584 -0.284 0.000 1.162 50 A CA 1.283 53.245 52.037 -0.125 0.000 0.662 50 A CB -0.389 18.580 19.000 -0.051 0.000 0.812 50 A HN 0.540 nan 8.150 nan 0.000 0.450 51 R N -0.181 120.203 120.500 -0.193 0.000 2.057 51 R HA -0.069 4.271 4.340 0.000 0.000 0.229 51 R C 1.944 178.161 176.300 -0.138 0.000 1.136 51 R CA 1.704 57.691 56.100 -0.188 0.000 0.952 51 R CB -0.454 29.819 30.300 -0.046 0.000 0.848 51 R HN 0.263 nan 8.270 nan 0.000 0.430 52 V N 1.664 121.529 119.914 -0.083 0.000 2.231 52 V HA -0.331 3.789 4.120 0.000 0.000 0.248 52 V C 2.570 178.604 176.094 -0.100 0.000 1.054 52 V CA 2.144 64.405 62.300 -0.064 0.000 1.015 52 V CB -1.093 30.706 31.823 -0.039 0.000 0.638 52 V HN 0.603 nan 8.190 nan 0.000 0.444 53 A N -0.935 121.817 122.820 -0.113 0.000 1.944 53 A HA -0.415 3.905 4.320 0.000 0.000 0.222 53 A C 2.180 179.643 177.584 -0.201 0.000 1.237 53 A CA 3.126 55.085 52.037 -0.130 0.000 0.668 53 A CB -0.633 18.289 19.000 -0.131 0.000 0.830 53 A HN 0.533 nan 8.150 nan 0.000 0.471 54 M N -1.055 118.373 119.600 -0.287 0.000 2.139 54 M HA -0.112 4.368 4.480 0.000 0.000 0.260 54 M C 2.227 178.223 176.300 -0.507 0.000 1.078 54 M CA 2.268 57.294 55.300 -0.458 0.000 1.106 54 M CB -0.465 31.907 32.600 -0.380 0.000 1.275 54 M HN 0.489 nan 8.290 nan 0.000 0.425 55 V N -0.069 119.719 119.914 -0.210 0.000 2.250 55 V HA -0.366 3.754 4.120 0.000 0.000 0.250 55 V C 2.277 178.369 176.094 -0.003 0.000 1.060 55 V CA 2.677 64.983 62.300 0.010 0.000 1.030 55 V CB -0.735 31.125 31.823 0.061 0.000 0.643 55 V HN 0.669 nan 8.190 nan 0.000 0.445 56 R N -0.238 120.236 120.500 -0.043 0.000 2.133 56 R HA -0.227 4.113 4.340 0.000 0.000 0.247 56 R C 2.402 178.687 176.300 -0.025 0.000 1.151 56 R CA 2.329 58.414 56.100 -0.024 0.000 0.971 56 R CB -1.181 29.096 30.300 -0.039 0.000 0.866 56 R HN 0.915 nan 8.270 nan 0.000 0.447 57 H N 0.237 119.178 119.070 -0.214 0.000 2.419 57 H HA -0.173 4.383 4.556 0.000 0.000 0.297 57 H C 0.448 175.718 175.328 -0.097 0.000 1.044 57 H CA 1.940 57.851 56.048 -0.229 0.000 1.178 57 H CB -0.693 28.825 29.762 -0.408 0.000 1.407 57 H HN 0.204 nan 8.280 nan 0.000 0.574 58 F N 2.318 122.457 119.950 0.315 0.000 2.665 58 F HA 0.270 4.797 4.527 0.000 0.000 0.360 58 F C -0.024 175.799 175.800 0.039 0.000 1.168 58 F CA -0.819 57.260 58.000 0.132 0.000 1.366 58 F CB -1.722 37.416 39.000 0.229 0.000 1.592 58 F HN 0.003 nan 8.300 nan 0.000 0.610 59 R N 0.789 121.409 120.500 0.200 0.000 4.377 59 R HA -0.242 4.098 4.340 0.000 0.000 0.109 59 R C 0.218 176.602 176.300 0.141 0.000 0.297 59 R CA 0.339 56.512 56.100 0.122 0.000 0.796 59 R CB -1.371 28.959 30.300 0.049 0.000 1.143 59 R HN 0.411 nan 8.270 nan 0.000 0.254 60 R N 0.123 120.713 120.500 0.151 0.000 3.022 60 R HA -0.185 4.155 4.340 0.000 0.000 0.248 60 R C 0.868 177.209 176.300 0.069 0.000 0.874 60 R CA 1.150 57.311 56.100 0.102 0.000 0.626 60 R CB -2.103 28.225 30.300 0.046 0.000 1.255 60 R HN 0.922 nan 8.270 nan 0.000 0.496 61 G N 0.109 108.964 108.800 0.091 0.000 3.311 61 G HA2 0.464 4.424 3.960 0.000 0.000 0.169 61 G HA3 0.464 4.424 3.960 0.000 0.000 0.169 61 G C 0.853 175.584 174.900 -0.281 0.000 1.852 61 G CA 0.296 45.247 45.100 -0.248 0.000 1.010 61 G HN 0.499 nan 8.290 nan 0.000 0.530 62 G N -0.902 107.603 108.800 -0.493 0.000 2.928 62 G HA2 0.425 4.385 3.960 0.000 0.000 0.163 62 G HA3 0.425 4.385 3.960 0.000 0.000 0.163 62 G C -0.247 174.563 174.900 -0.151 0.000 1.573 62 G CA -0.379 44.566 45.100 -0.258 0.000 1.084 62 G HN 0.518 nan 8.290 nan 0.000 0.569 63 K N -0.022 120.305 120.400 -0.122 0.000 2.274 63 K HA 0.526 4.846 4.320 0.000 0.000 0.262 63 K C -0.768 175.727 176.600 -0.176 0.000 0.961 63 K CA -0.400 55.765 56.287 -0.204 0.000 0.833 63 K CB 0.970 33.293 32.500 -0.295 0.000 1.102 63 K HN 0.278 nan 8.250 nan 0.000 0.436 64 I N 4.580 125.042 120.570 -0.181 0.000 2.437 64 I HA 0.226 4.396 4.170 0.000 0.000 0.298 64 I C 0.132 176.130 176.117 -0.199 0.000 0.984 64 I CA -0.551 60.739 61.300 -0.018 0.000 1.214 64 I CB 1.142 39.178 38.000 0.060 0.000 1.365 64 I HN 0.717 nan 8.210 nan 0.000 0.469 65 F N 4.345 124.349 119.950 0.091 0.000 2.592 65 F HA 0.186 4.713 4.527 0.000 0.000 0.280 65 F C 1.674 177.485 175.800 0.018 0.000 1.083 65 F CA 0.731 58.724 58.000 -0.013 0.000 1.365 65 F CB 0.245 39.176 39.000 -0.115 0.000 1.100 65 F HN 0.599 nan 8.300 nan 0.000 0.633 66 I N -1.728 119.046 120.570 0.340 0.000 4.795 66 I HA -0.581 3.589 4.170 0.000 0.000 0.040 66 I C 1.087 177.253 176.117 0.083 0.000 0.632 66 I CA 1.786 63.254 61.300 0.280 0.000 0.581 66 I CB -1.221 36.925 38.000 0.242 0.000 0.565 66 I HN 0.240 nan 8.210 nan 0.000 0.153 67 R N 1.366 121.903 120.500 0.062 0.000 3.862 67 R HA -0.183 4.157 4.340 0.000 0.000 0.470 67 R C 0.519 176.840 176.300 0.035 0.000 0.879 67 R CA 1.962 58.078 56.100 0.025 0.000 1.508 67 R CB -1.996 28.327 30.300 0.039 0.000 2.170 67 R HN 0.884 nan 8.270 nan 0.000 0.496 68 I N -2.861 117.729 120.570 0.033 0.000 2.863 68 I HA 0.803 4.973 4.170 0.000 0.000 0.311 68 I C -0.533 175.702 176.117 0.197 0.000 1.026 68 I CA -0.969 60.367 61.300 0.061 0.000 1.077 68 I CB 1.708 39.692 38.000 -0.026 0.000 1.262 68 I HN -0.140 nan 8.210 nan 0.000 0.461 69 F N 4.002 123.941 119.950 -0.019 0.000 2.623 69 F HA 0.535 5.062 4.527 0.000 0.000 0.323 69 F C -2.815 172.975 175.800 -0.016 0.000 1.158 69 F CA -2.123 55.869 58.000 -0.014 0.000 1.030 69 F CB 2.330 41.318 39.000 -0.020 0.000 1.280 69 F HN 0.307 nan 8.300 nan 0.000 0.474 70 P HA 0.237 nan 4.420 nan 0.000 0.275 70 P C -0.902 176.029 177.300 -0.615 0.000 1.276 70 P CA 0.134 62.945 63.100 -0.481 0.000 0.782 70 P CB 0.945 32.442 31.700 -0.339 0.000 0.851 71 D N 1.128 121.366 120.400 -0.271 0.000 2.594 71 D HA 0.121 4.761 4.640 0.000 0.000 0.256 71 D C 0.040 176.337 176.300 -0.005 0.000 1.393 71 D CA -0.313 53.594 54.000 -0.155 0.000 0.797 71 D CB 0.005 40.792 40.800 -0.023 0.000 1.110 71 D HN 0.055 nan 8.370 nan 0.000 0.495 72 K N 1.624 122.014 120.400 -0.016 0.000 2.263 72 K HA 0.472 4.792 4.320 0.000 0.000 0.272 72 K C -2.795 173.807 176.600 0.003 0.000 1.033 72 K CA -2.296 53.949 56.287 -0.069 0.000 0.884 72 K CB 1.390 33.718 32.500 -0.286 0.000 1.107 72 K HN -0.174 nan 8.250 nan 0.000 0.460 73 P HA -0.005 nan 4.420 nan 0.000 0.275 73 P C -1.498 175.680 177.300 -0.203 0.000 1.276 73 P CA -0.088 62.927 63.100 -0.141 0.000 0.782 73 P CB 0.091 31.761 31.700 -0.051 0.000 0.851 74 Y N 4.829 124.915 120.300 -0.356 0.000 2.477 74 Y HA 0.260 4.810 4.550 0.000 0.000 0.349 74 Y C 0.632 176.426 175.900 -0.176 0.000 0.977 74 Y CA -0.136 57.815 58.100 -0.249 0.000 1.214 74 Y CB 0.129 38.471 38.460 -0.197 0.000 1.124 74 Y HN 0.297 nan 8.280 nan 0.000 0.521 75 T N 2.193 116.403 114.554 -0.573 0.000 2.902 75 T HA 0.586 4.936 4.350 0.000 0.000 0.280 75 T C -0.770 173.672 174.700 -0.430 0.000 0.992 75 T CA -0.881 60.989 62.100 -0.384 0.000 1.015 75 T CB 1.809 70.528 68.868 -0.248 0.000 1.044 75 T HN 0.532 nan 8.240 nan 0.000 0.520 76 K N 0.529 120.817 120.400 -0.187 0.000 2.571 76 K HA 0.385 4.705 4.320 0.000 0.000 0.252 76 K C -1.012 175.557 176.600 -0.051 0.000 0.956 76 K CA -0.550 55.680 56.287 -0.094 0.000 0.822 76 K CB 1.891 34.403 32.500 0.019 0.000 1.286 76 K HN 0.768 nan 8.250 nan 0.000 0.439 77 K N 3.708 124.084 120.400 -0.040 0.000 2.258 77 K HA 0.336 4.656 4.320 0.000 0.000 0.264 77 K C -1.916 174.678 176.600 -0.010 0.000 1.007 77 K CA -1.556 54.715 56.287 -0.027 0.000 0.941 77 K CB 0.610 33.096 32.500 -0.023 0.000 0.966 77 K HN 0.387 nan 8.250 nan 0.000 0.480 78 P HA 0.091 nan 4.420 nan 0.000 0.208 78 P C -0.324 176.977 177.300 0.001 0.000 1.863 78 P CA -0.081 63.018 63.100 -0.001 0.000 1.037 78 P CB 0.115 31.814 31.700 -0.003 0.000 1.881 79 L N 0.172 121.397 121.223 0.004 0.000 4.291 79 L HA -0.233 4.107 4.340 0.000 0.000 0.413 79 L C -0.529 176.342 176.870 0.001 0.000 1.162 79 L CA 1.345 56.188 54.840 0.004 0.000 0.961 79 L CB -0.860 41.202 42.059 0.005 0.000 2.095 79 L HN 0.170 nan 8.230 nan 0.000 0.838 80 E N -0.660 119.539 120.200 -0.001 0.000 3.034 80 E HA 0.542 4.892 4.350 0.000 0.000 0.237 80 E C 1.172 177.769 176.600 -0.004 0.000 1.117 80 E CA 2.145 58.543 56.400 -0.003 0.000 0.969 80 E CB 0.178 29.875 29.700 -0.004 0.000 2.998 80 E HN 0.348 nan 8.360 nan 0.000 0.581 81 V N -3.822 116.088 119.914 -0.007 0.000 5.615 81 V HA 0.316 4.436 4.120 0.000 0.000 0.111 81 V C 0.447 176.535 176.094 -0.009 0.000 1.180 81 V CA -0.204 62.092 62.300 -0.007 0.000 0.712 81 V CB 0.385 32.204 31.823 -0.006 0.000 0.856 81 V HN 0.144 nan 8.190 nan 0.000 0.692 82 R N -0.500 119.994 120.500 -0.010 0.000 2.504 82 R HA 0.508 4.848 4.340 0.000 0.000 0.341 82 R C -0.304 175.989 176.300 -0.013 0.000 0.905 82 R CA 0.039 56.132 56.100 -0.011 0.000 1.133 82 R CB 0.611 30.905 30.300 -0.010 0.000 1.704 82 R HN 0.507 nan 8.270 nan 0.000 0.503 83 M N 0.684 120.277 119.600 -0.012 0.000 2.235 83 M HA 0.410 4.890 4.480 0.000 0.000 0.351 83 M C 1.109 177.400 176.300 -0.015 0.000 1.178 83 M CA 0.599 55.892 55.300 -0.012 0.000 1.143 83 M CB 0.813 33.407 32.600 -0.010 0.000 1.530 83 M HN 0.407 nan 8.290 nan 0.000 0.461 84 G N 2.369 111.159 108.800 -0.016 0.000 2.668 84 G HA2 -0.206 3.754 3.960 0.000 0.000 0.266 84 G HA3 -0.206 3.754 3.960 0.000 0.000 0.266 84 G C -0.283 174.603 174.900 -0.025 0.000 1.328 84 G CA -0.552 44.536 45.100 -0.019 0.000 0.911 84 G HN 0.741 nan 8.290 nan 0.000 0.567 85 K N 0.392 120.774 120.400 -0.029 0.000 2.139 85 K HA 0.539 4.859 4.320 0.000 0.000 0.243 85 K C 1.036 177.610 176.600 -0.043 0.000 0.983 85 K CA 0.137 56.401 56.287 -0.038 0.000 0.890 85 K CB 1.076 33.551 32.500 -0.042 0.000 1.090 85 K HN 1.122 nan 8.250 nan 0.000 0.445 86 G N 3.040 111.805 108.800 -0.058 0.000 2.687 86 G HA2 -0.082 3.878 3.960 0.000 0.000 0.288 86 G HA3 -0.082 3.878 3.960 0.000 0.000 0.288 86 G C 0.886 175.746 174.900 -0.067 0.000 0.713 86 G CA 0.188 45.248 45.100 -0.067 0.000 2.023 86 G HN 0.721 nan 8.290 nan 0.000 0.529 87 K N 2.306 122.679 120.400 -0.047 0.000 2.444 87 K HA -0.089 4.231 4.320 0.000 0.000 0.200 87 K C 1.729 178.300 176.600 -0.049 0.000 1.045 87 K CA 0.775 57.038 56.287 -0.039 0.000 0.934 87 K CB -0.181 32.304 32.500 -0.024 0.000 0.756 87 K HN 0.385 nan 8.250 nan 0.000 0.477 88 G N 2.025 110.791 108.800 -0.057 0.000 2.990 88 G HA2 -0.127 3.833 3.960 0.000 0.000 0.256 88 G HA3 -0.127 3.833 3.960 0.000 0.000 0.256 88 G C 0.402 175.247 174.900 -0.091 0.000 0.798 88 G CA -0.357 44.707 45.100 -0.060 0.000 2.012 88 G HN 0.332 nan 8.290 nan 0.000 0.598 89 N N 0.357 118.999 118.700 -0.097 0.000 2.519 89 N HA -0.128 4.612 4.740 0.000 0.000 0.186 89 N C 2.420 177.838 175.510 -0.153 0.000 1.062 89 N CA 0.504 53.459 53.050 -0.158 0.000 0.910 89 N CB 0.072 38.471 38.487 -0.147 0.000 0.958 89 N HN 0.281 nan 8.380 nan 0.000 0.445 90 V N 1.614 121.482 119.914 -0.076 0.000 2.355 90 V HA -0.321 3.799 4.120 0.000 0.000 0.240 90 V C 1.468 177.553 176.094 -0.015 0.000 1.018 90 V CA 2.061 64.342 62.300 -0.031 0.000 1.109 90 V CB -0.379 31.445 31.823 0.001 0.000 0.832 90 V HN 0.417 nan 8.190 nan 0.000 0.495 91 E N 0.414 120.653 120.200 0.065 0.000 2.902 91 E HA 0.120 4.470 4.350 0.000 0.000 0.231 91 E C 1.161 177.752 176.600 -0.015 0.000 1.422 91 E CA 0.659 57.099 56.400 0.067 0.000 1.418 91 E CB -1.121 28.667 29.700 0.146 0.000 1.323 91 E HN 0.780 nan 8.360 nan 0.000 0.428 92 G N 0.910 109.636 108.800 -0.124 0.000 2.698 92 G HA2 -0.342 3.618 3.960 0.000 0.000 0.346 92 G HA3 -0.342 3.618 3.960 0.000 0.000 0.346 92 G C -0.219 174.326 174.900 -0.593 0.000 1.287 92 G CA 1.138 46.041 45.100 -0.328 0.000 0.990 92 G HN 0.445 nan 8.290 nan 0.000 0.545 93 Y N -0.919 119.350 120.300 -0.053 0.000 2.602 93 Y HA 0.647 5.197 4.550 0.000 0.000 0.342 93 Y C 0.596 176.405 175.900 -0.151 0.000 1.029 93 Y CA -0.519 57.517 58.100 -0.107 0.000 1.080 93 Y CB 2.089 40.452 38.460 -0.163 0.000 1.284 93 Y HN 0.938 nan 8.280 nan 0.000 0.485 94 V N -1.398 118.492 119.914 -0.040 0.000 3.078 94 V HA 1.025 5.145 4.120 0.000 0.000 0.311 94 V C -1.011 174.996 176.094 -0.145 0.000 1.138 94 V CA -1.380 60.851 62.300 -0.115 0.000 1.007 94 V CB 1.566 33.284 31.823 -0.176 0.000 1.045 94 V HN 1.044 nan 8.190 nan 0.000 0.432 95 A N 1.784 124.547 122.820 -0.096 0.000 2.303 95 A HA 0.751 5.071 4.320 0.000 0.000 0.320 95 A C -0.337 177.240 177.584 -0.011 0.000 1.192 95 A CA -0.518 51.478 52.037 -0.068 0.000 0.821 95 A CB 1.523 20.500 19.000 -0.039 0.000 1.188 95 A HN 1.948 nan 8.150 nan 0.000 0.492 96 V N 5.167 125.079 119.914 -0.003 0.000 2.352 96 V HA 0.331 4.451 4.120 0.000 0.000 0.253 96 V C -0.387 175.775 176.094 0.113 0.000 1.083 96 V CA 0.172 62.539 62.300 0.112 0.000 0.993 96 V CB 0.109 31.994 31.823 0.102 0.000 1.111 96 V HN 0.595 nan 8.190 nan 0.000 0.490 97 V N 8.388 128.378 119.914 0.125 0.000 2.427 97 V HA 0.490 4.610 4.120 0.000 0.000 0.286 97 V C 0.314 176.446 176.094 0.063 0.000 1.034 97 V CA -0.621 61.719 62.300 0.068 0.000 0.893 97 V CB 1.709 33.551 31.823 0.032 0.000 0.982 97 V HN 0.837 nan 8.190 nan 0.000 0.452 98 K N 4.858 125.282 120.400 0.039 0.000 2.238 98 K HA 0.543 4.863 4.320 0.000 0.000 0.239 98 K C -2.757 173.849 176.600 0.010 0.000 0.987 98 K CA -2.032 54.271 56.287 0.026 0.000 0.857 98 K CB 1.556 34.071 32.500 0.025 0.000 1.154 98 K HN 0.311 nan 8.250 nan 0.000 0.439 99 P HA -0.049 nan 4.420 nan 0.000 0.265 99 P C 0.440 177.739 177.300 -0.001 0.000 1.193 99 P CA 1.104 64.205 63.100 0.001 0.000 0.765 99 P CB 0.462 32.161 31.700 -0.002 0.000 0.823 100 G N 1.852 110.653 108.800 0.002 0.000 2.232 100 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 100 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 100 G C 0.415 175.318 174.900 0.006 0.000 0.996 100 G CA -0.363 44.738 45.100 0.002 0.000 0.626 100 G HN 0.644 nan 8.290 nan 0.000 0.509 101 R N 0.729 121.229 120.500 0.001 0.000 2.590 101 R HA 0.482 4.822 4.340 0.000 0.000 0.274 101 R C 0.198 176.501 176.300 0.005 0.000 1.061 101 R CA 0.246 56.345 56.100 -0.000 0.000 1.081 101 R CB 0.696 30.990 30.300 -0.010 0.000 0.984 101 R HN 0.230 nan 8.270 nan 0.000 0.448 102 V N 7.201 127.128 119.914 0.022 0.000 2.318 102 V HA 0.284 4.404 4.120 0.000 0.000 0.271 102 V C 0.184 176.272 176.094 -0.009 0.000 1.030 102 V CA -0.300 62.025 62.300 0.042 0.000 0.844 102 V CB 0.728 32.617 31.823 0.109 0.000 1.015 102 V HN 0.775 nan 8.190 nan 0.000 0.460 103 M N 3.790 123.328 119.600 -0.102 0.000 2.613 103 M HA 0.639 5.119 4.480 0.000 0.000 0.301 103 M C 0.677 176.875 176.300 -0.170 0.000 1.205 103 M CA -0.182 54.921 55.300 -0.328 0.000 0.950 103 M CB 0.840 32.998 32.600 -0.737 0.000 1.585 103 M HN 0.494 nan 8.290 nan 0.000 0.490 104 F N -0.872 119.147 119.950 0.113 0.000 2.338 104 F HA -0.428 4.099 4.527 0.000 0.000 0.262 104 F C 0.704 176.620 175.800 0.193 0.000 1.441 104 F CA 1.728 59.809 58.000 0.136 0.000 2.000 104 F CB -1.102 37.965 39.000 0.111 0.000 0.547 104 F HN 0.810 nan 8.300 nan 0.000 0.206 105 E N -0.550 119.917 120.200 0.444 0.000 7.683 105 E HA 0.064 4.414 4.350 0.000 0.000 0.459 105 E C -1.415 175.454 176.600 0.449 0.000 0.466 105 E CA 0.314 56.932 56.400 0.362 0.000 0.834 105 E CB -0.220 29.645 29.700 0.274 0.000 0.971 105 E HN 0.981 nan 8.360 nan 0.000 0.262 106 V N -0.351 119.808 119.914 0.408 0.000 3.165 106 V HA 1.064 5.184 4.120 0.000 0.000 0.309 106 V C -0.452 175.849 176.094 0.345 0.000 1.267 106 V CA -0.249 62.300 62.300 0.413 0.000 1.067 106 V CB 1.815 33.845 31.823 0.344 0.000 1.082 106 V HN 1.276 nan 8.190 nan 0.000 0.451 107 A N -0.991 121.989 122.820 0.267 0.000 2.609 107 A HA 0.882 5.202 4.320 0.000 0.000 0.291 107 A C 0.431 178.055 177.584 0.066 0.000 1.096 107 A CA -0.136 52.009 52.037 0.180 0.000 0.684 107 A CB 1.014 20.160 19.000 0.243 0.000 1.282 107 A HN 2.833 nan 8.150 nan 0.000 0.412 108 G N -1.026 107.799 108.800 0.043 0.000 2.298 108 G HA2 0.206 4.166 3.960 0.000 0.000 0.287 108 G HA3 0.206 4.166 3.960 0.000 0.000 0.287 108 G C -0.236 174.631 174.900 -0.056 0.000 1.075 108 G CA 0.419 45.514 45.100 -0.009 0.000 0.960 108 G HN 1.803 nan 8.290 nan 0.000 0.502 109 V N -0.471 119.442 119.914 -0.001 0.000 3.077 109 V HA 0.660 4.780 4.120 0.000 0.000 0.299 109 V C 0.617 176.770 176.094 0.099 0.000 1.276 109 V CA -0.361 61.932 62.300 -0.011 0.000 0.993 109 V CB 2.194 33.946 31.823 -0.118 0.000 1.076 109 V HN 0.965 nan 8.190 nan 0.000 0.434 110 T N -0.625 113.982 114.554 0.089 0.000 2.926 110 T HA 0.219 4.569 4.350 0.000 0.000 0.307 110 T C 1.156 175.918 174.700 0.104 0.000 1.059 110 T CA 0.295 62.462 62.100 0.110 0.000 1.122 110 T CB 0.920 69.834 68.868 0.076 0.000 0.972 110 T HN 0.951 nan 8.240 nan 0.000 0.545 111 E N 1.655 121.901 120.200 0.078 0.000 2.118 111 E HA -0.258 4.092 4.350 0.000 0.000 0.195 111 E C 1.572 178.103 176.600 -0.116 0.000 0.992 111 E CA 1.306 57.602 56.400 -0.173 0.000 0.804 111 E CB -0.293 29.243 29.700 -0.274 0.000 0.741 111 E HN 0.815 nan 8.360 nan 0.000 0.458 112 E N 0.888 121.074 120.200 -0.023 0.000 2.463 112 E HA -0.241 4.109 4.350 0.000 0.000 0.201 112 E C 1.765 178.392 176.600 0.046 0.000 1.045 112 E CA 1.214 57.615 56.400 0.002 0.000 0.872 112 E CB -0.170 29.543 29.700 0.023 0.000 0.797 112 E HN 0.641 nan 8.360 nan 0.000 0.538 113 Q N -0.292 119.556 119.800 0.079 0.000 2.369 113 Q HA 0.237 4.577 4.340 0.000 0.000 0.254 113 Q C 1.864 177.975 176.000 0.185 0.000 0.858 113 Q CA 0.582 56.500 55.803 0.192 0.000 0.961 113 Q CB 0.298 29.180 28.738 0.240 0.000 1.119 113 Q HN 0.211 nan 8.270 nan 0.000 0.538 114 A N 0.825 123.714 122.820 0.114 0.000 1.898 114 A HA 0.009 4.329 4.320 0.000 0.000 0.214 114 A C 1.945 179.512 177.584 -0.029 0.000 1.183 114 A CA 0.788 52.905 52.037 0.133 0.000 0.622 114 A CB -0.318 18.771 19.000 0.147 0.000 0.824 114 A HN 0.392 nan 8.150 nan 0.000 0.444 115 M N -0.851 118.670 119.600 -0.132 0.000 2.394 115 M HA -0.087 4.393 4.480 0.000 0.000 0.264 115 M C 1.970 178.212 176.300 -0.096 0.000 1.073 115 M CA 1.451 56.669 55.300 -0.136 0.000 1.111 115 M CB -0.079 32.414 32.600 -0.177 0.000 1.401 115 M HN 0.501 nan 8.290 nan 0.000 0.448 116 E N 1.009 121.146 120.200 -0.105 0.000 2.076 116 E HA -0.019 4.331 4.350 0.000 0.000 0.190 116 E C 1.881 178.306 176.600 -0.292 0.000 0.979 116 E CA 1.578 57.907 56.400 -0.117 0.000 0.807 116 E CB -0.155 29.542 29.700 -0.005 0.000 0.761 116 E HN 0.327 nan 8.360 nan 0.000 0.454 117 A N 0.680 123.182 122.820 -0.531 0.000 1.986 117 A HA -0.155 4.165 4.320 0.000 0.000 0.220 117 A C 2.275 179.654 177.584 -0.342 0.000 1.171 117 A CA 1.491 53.101 52.037 -0.713 0.000 0.640 117 A CB -0.646 17.903 19.000 -0.752 0.000 0.811 117 A HN 0.357 nan 8.150 nan 0.000 0.451 118 L N -1.863 119.258 121.223 -0.169 0.000 2.102 118 L HA -0.050 4.290 4.340 0.000 0.000 0.202 118 L C 2.740 179.597 176.870 -0.021 0.000 1.076 118 L CA 1.220 56.025 54.840 -0.058 0.000 0.761 118 L CB -0.456 41.619 42.059 0.026 0.000 0.921 118 L HN 0.430 nan 8.230 nan 0.000 0.444 119 R N 0.518 121.010 120.500 -0.014 0.000 2.096 119 R HA -0.223 4.117 4.340 0.000 0.000 0.240 119 R C 2.284 178.672 176.300 0.148 0.000 1.139 119 R CA 1.672 57.813 56.100 0.069 0.000 0.952 119 R CB -0.123 30.214 30.300 0.062 0.000 0.854 119 R HN 0.171 nan 8.270 nan 0.000 0.436 120 I N 0.997 121.574 120.570 0.010 0.000 2.069 120 I HA -0.290 3.880 4.170 0.000 0.000 0.237 120 I C 2.567 178.702 176.117 0.030 0.000 1.053 120 I CA 1.831 63.122 61.300 -0.015 0.000 1.311 120 I CB -1.711 36.217 38.000 -0.119 0.000 1.030 120 I HN 0.321 nan 8.210 nan 0.000 0.398 121 A N 0.817 123.592 122.820 -0.074 0.000 1.986 121 A HA -0.175 4.145 4.320 0.000 0.000 0.220 121 A C 2.455 180.063 177.584 0.041 0.000 1.171 121 A CA 2.007 53.979 52.037 -0.109 0.000 0.640 121 A CB -1.411 17.395 19.000 -0.322 0.000 0.811 121 A HN 0.524 nan 8.150 nan 0.000 0.451 122 G N -1.874 106.979 108.800 0.087 0.000 2.448 122 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 122 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 122 G C 1.429 176.323 174.900 -0.011 0.000 1.127 122 G CA 0.985 46.126 45.100 0.068 0.000 0.766 122 G HN 0.770 nan 8.290 nan 0.000 0.552 123 H N 0.330 119.409 119.070 0.015 0.000 2.436 123 H HA 0.053 4.609 4.556 0.000 0.000 0.294 123 H C 2.037 177.375 175.328 0.016 0.000 1.048 123 H CA 0.925 56.979 56.048 0.011 0.000 1.353 123 H CB 0.319 30.079 29.762 -0.003 0.000 1.414 123 H HN 0.195 nan 8.280 nan 0.000 0.536 124 K N 1.024 121.498 120.400 0.123 0.000 2.442 124 K HA 0.043 4.363 4.320 0.000 0.000 0.198 124 K C 0.771 177.419 176.600 0.081 0.000 1.042 124 K CA 0.230 56.564 56.287 0.079 0.000 0.958 124 K CB -0.096 32.432 32.500 0.046 0.000 0.766 124 K HN 0.234 nan 8.250 nan 0.000 0.474 125 L N 3.221 124.498 121.223 0.090 0.000 2.292 125 L HA 0.159 4.499 4.340 0.000 0.000 0.284 125 L C -1.443 175.450 176.870 0.038 0.000 1.065 125 L CA -1.659 53.233 54.840 0.086 0.000 0.806 125 L CB 1.313 43.449 42.059 0.128 0.000 1.175 125 L HN -0.122 nan 8.230 nan 0.000 0.431 126 P HA 0.056 nan 4.420 nan 0.000 0.269 126 P C -0.554 176.746 177.300 0.001 0.000 1.461 126 P CA 0.579 63.687 63.100 0.012 0.000 0.809 126 P CB -0.348 31.360 31.700 0.015 0.000 1.503 127 I N -5.041 115.528 120.570 -0.002 0.000 3.263 127 I HA 0.495 4.665 4.170 0.000 0.000 0.314 127 I C -0.998 175.107 176.117 -0.021 0.000 1.269 127 I CA -1.793 59.501 61.300 -0.011 0.000 0.942 127 I CB 2.006 40.004 38.000 -0.004 0.000 1.305 127 I HN -0.413 nan 8.210 nan 0.000 0.474 128 K N 1.668 122.055 120.400 -0.022 0.000 2.218 128 K HA 0.506 4.826 4.320 0.000 0.000 0.276 128 K C -0.183 176.409 176.600 -0.014 0.000 1.022 128 K CA -0.224 56.045 56.287 -0.029 0.000 0.946 128 K CB 1.549 34.034 32.500 -0.024 0.000 1.000 128 K HN 0.849 nan 8.250 nan 0.000 0.468 129 T N -0.952 113.593 114.554 -0.016 0.000 2.773 129 T HA 0.531 4.881 4.350 0.000 0.000 0.278 129 T C -0.888 173.820 174.700 0.014 0.000 1.011 129 T CA -0.965 61.142 62.100 0.011 0.000 1.014 129 T CB 1.992 70.880 68.868 0.033 0.000 1.293 129 T HN 0.475 nan 8.240 nan 0.000 0.554 130 K N 1.148 121.570 120.400 0.035 0.000 2.582 130 K HA 0.278 4.598 4.320 0.000 0.000 0.259 130 K C -1.710 174.927 176.600 0.062 0.000 0.973 130 K CA -0.553 55.757 56.287 0.039 0.000 0.880 130 K CB 1.533 34.053 32.500 0.034 0.000 1.310 130 K HN 0.814 nan 8.250 nan 0.000 0.443 131 I N 3.434 124.042 120.570 0.064 0.000 2.581 131 I HA 0.313 4.483 4.170 0.000 0.000 0.288 131 I C 0.146 176.326 176.117 0.104 0.000 1.047 131 I CA -0.879 60.473 61.300 0.087 0.000 1.374 131 I CB 1.425 39.460 38.000 0.058 0.000 1.423 131 I HN 0.227 nan 8.210 nan 0.000 0.549 132 V N 5.447 125.452 119.914 0.151 0.000 3.040 132 V HA 0.388 4.508 4.120 0.000 0.000 0.312 132 V C 0.621 176.890 176.094 0.291 0.000 1.115 132 V CA -0.739 61.666 62.300 0.174 0.000 0.998 132 V CB 2.042 33.950 31.823 0.143 0.000 1.042 132 V HN 0.813 nan 8.190 nan 0.000 0.433 133 R N 1.418 122.090 120.500 0.287 0.000 2.036 133 R HA 0.313 4.653 4.340 0.000 0.000 0.216 133 R C 0.873 177.186 176.300 0.020 0.000 1.241 133 R CA 1.137 57.443 56.100 0.343 0.000 0.964 133 R CB 0.157 30.624 30.300 0.278 0.000 0.828 133 R HN 0.644 nan 8.270 nan 0.000 0.468 134 R N 0.819 121.313 120.500 -0.009 0.000 2.100 134 R HA 0.004 4.344 4.340 0.000 0.000 0.166 134 R C -1.692 174.573 176.300 -0.059 0.000 1.102 134 R CA -0.123 55.935 56.100 -0.070 0.000 0.697 134 R CB -0.797 29.393 30.300 -0.182 0.000 1.383 134 R HN 0.434 nan 8.270 nan 0.000 0.312 135 D N 0.545 120.944 120.400 -0.002 0.000 2.341 135 D HA 0.003 4.643 4.640 0.000 0.000 0.235 135 D C 1.442 177.694 176.300 -0.080 0.000 1.265 135 D CA 0.915 54.900 54.000 -0.025 0.000 0.888 135 D CB 0.633 41.477 40.800 0.073 0.000 1.192 135 D HN 0.426 nan 8.370 nan 0.000 0.462 136 A N 0.511 123.220 122.820 -0.184 0.000 2.235 136 A HA -0.088 4.232 4.320 0.000 0.000 0.208 136 A C 0.713 178.212 177.584 -0.142 0.000 1.172 136 A CA 0.312 52.236 52.037 -0.188 0.000 0.786 136 A CB -0.712 18.144 19.000 -0.240 0.000 0.804 136 A HN 0.615 nan 8.150 nan 0.000 0.479 137 Y N 0.891 121.180 120.300 -0.018 0.000 3.057 137 Y HA 0.089 4.639 4.550 0.000 0.000 0.389 137 Y C -0.624 175.271 175.900 -0.009 0.000 1.049 137 Y CA -0.407 57.692 58.100 -0.002 0.000 1.876 137 Y CB -0.341 38.131 38.460 0.019 0.000 1.918 137 Y HN 0.283 nan 8.280 nan 0.000 0.446 138 D N 0.305 120.745 120.400 0.067 0.000 2.438 138 D HA 0.044 4.684 4.640 0.000 0.000 0.257 138 D C 0.266 176.532 176.300 -0.057 0.000 1.148 138 D CA -0.417 53.557 54.000 -0.043 0.000 0.902 138 D CB 0.604 41.308 40.800 -0.160 0.000 1.062 138 D HN 0.328 nan 8.370 nan 0.000 0.518 139 E N 1.552 121.764 120.200 0.020 0.000 4.138 139 E HA 0.693 5.043 4.350 0.000 0.000 0.369 139 E C 1.010 177.636 176.600 0.044 0.000 0.995 139 E CA -0.198 56.224 56.400 0.037 0.000 2.264 139 E CB -0.484 29.266 29.700 0.082 0.000 1.876 139 E HN 0.222 nan 8.360 nan 0.000 0.697 140 A N -0.740 122.135 122.820 0.093 0.000 5.351 140 A HA -0.332 3.988 4.320 0.000 0.000 0.289 140 A C 0.223 177.832 177.584 0.042 0.000 2.064 140 A CA 2.105 54.214 52.037 0.120 0.000 0.716 140 A CB -2.150 17.048 19.000 0.330 0.000 1.202 140 A HN 0.943 nan 8.150 nan 0.000 0.357 141 Q N 0.000 119.818 119.800 0.030 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 141 Q CB 0.000 28.699 28.738 -0.064 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481