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 3jqj_1_L DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRRE 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.292 176.300 -0.013 0.000 0.893 10 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 10 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 11 P HA 0.224 nan 4.420 nan 0.000 0.271 11 P C -1.319 175.966 177.300 -0.024 0.000 1.216 11 P CA -0.178 62.910 63.100 -0.021 0.000 0.771 11 P CB 0.533 32.219 31.700 -0.024 0.000 0.864 12 R N 2.890 123.374 120.500 -0.027 0.000 2.561 12 R HA 0.450 4.790 4.340 0.000 0.000 0.266 12 R C -1.266 175.010 176.300 -0.039 0.000 1.091 12 R CA -0.845 55.237 56.100 -0.029 0.000 0.927 12 R CB 0.758 31.048 30.300 -0.016 0.000 1.240 12 R HN 0.433 nan 8.270 nan 0.000 0.449 13 M N 2.625 122.186 119.600 -0.064 0.000 2.242 13 M HA 0.188 4.668 4.480 0.000 0.000 0.344 13 M C -0.534 175.761 176.300 -0.009 0.000 1.140 13 M CA -0.468 54.765 55.300 -0.112 0.000 1.160 13 M CB 1.141 33.602 32.600 -0.232 0.000 1.491 13 M HN 0.478 nan 8.290 nan 0.000 0.459 14 V N 3.856 123.819 119.914 0.082 0.000 2.572 14 V HA 0.029 4.149 4.120 0.000 0.000 0.291 14 V C -0.014 176.205 176.094 0.207 0.000 1.039 14 V CA -0.234 62.147 62.300 0.133 0.000 1.055 14 V CB 0.847 32.755 31.823 0.142 0.000 0.969 14 V HN 0.744 nan 8.190 nan 0.000 0.482 15 D N 4.239 124.703 120.400 0.106 0.000 2.336 15 D HA 0.174 4.814 4.640 0.000 0.000 0.249 15 D C 0.497 176.827 176.300 0.051 0.000 1.213 15 D CA -0.182 53.872 54.000 0.091 0.000 0.870 15 D CB 1.457 42.284 40.800 0.045 0.000 1.076 15 D HN 0.398 nan 8.370 nan 0.000 0.483 16 V N 1.330 121.262 119.914 0.030 0.000 3.085 16 V HA 0.153 4.273 4.120 0.000 0.000 0.345 16 V C 1.503 177.575 176.094 -0.037 0.000 1.397 16 V CA -0.170 62.101 62.300 -0.049 0.000 1.165 16 V CB -0.164 31.552 31.823 -0.177 0.000 1.153 16 V HN 0.391 nan 8.190 nan 0.000 0.495 17 T N 1.406 115.957 114.554 -0.005 0.000 2.699 17 T HA -0.200 4.150 4.350 0.000 0.000 0.268 17 T C 1.439 176.131 174.700 -0.013 0.000 1.036 17 T CA 2.528 64.626 62.100 -0.003 0.000 1.147 17 T CB -0.194 68.679 68.868 0.008 0.000 0.862 17 T HN 0.742 nan 8.240 nan 0.000 0.446 18 E N 0.258 120.450 120.200 -0.014 0.000 2.479 18 E HA 0.119 4.469 4.350 0.000 0.000 0.193 18 E C 0.348 176.933 176.600 -0.024 0.000 1.049 18 E CA 0.038 56.428 56.400 -0.017 0.000 0.870 18 E CB 0.292 29.984 29.700 -0.012 0.000 0.944 18 E HN 0.431 nan 8.360 nan 0.000 0.492 19 K N 2.392 122.772 120.400 -0.033 0.000 2.154 19 K HA 0.187 4.507 4.320 0.000 0.000 0.264 19 K C -2.240 174.334 176.600 -0.044 0.000 1.008 19 K CA -1.686 54.577 56.287 -0.041 0.000 0.937 19 K CB 0.534 33.002 32.500 -0.053 0.000 1.002 19 K HN -0.061 nan 8.250 nan 0.000 0.469 20 P HA 0.103 nan 4.420 nan 0.000 0.277 20 P C -1.109 176.155 177.300 -0.061 0.000 1.240 20 P CA -0.309 62.759 63.100 -0.053 0.000 0.798 20 P CB 0.754 32.419 31.700 -0.059 0.000 0.979 21 E N 0.652 120.815 120.200 -0.063 0.000 2.223 21 E HA 0.305 4.655 4.350 0.000 0.000 0.282 21 E C 0.156 176.693 176.600 -0.105 0.000 1.046 21 E CA -0.065 56.299 56.400 -0.059 0.000 0.857 21 E CB 0.599 30.276 29.700 -0.037 0.000 1.055 21 E HN 0.489 nan 8.360 nan 0.000 0.409 22 T N -0.270 114.233 114.554 -0.086 0.000 2.901 22 T HA 0.445 4.795 4.350 0.000 0.000 0.293 22 T C -0.220 174.483 174.700 0.005 0.000 1.084 22 T CA -0.861 61.150 62.100 -0.150 0.000 1.008 22 T CB 0.553 69.358 68.868 -0.104 0.000 1.170 22 T HN 0.238 nan 8.240 nan 0.000 0.509 23 F N 1.287 121.237 119.950 -0.001 0.000 2.504 23 F HA 0.456 4.983 4.527 -0.000 0.000 0.369 23 F C 1.388 177.191 175.800 0.005 0.000 1.082 23 F CA -0.779 57.224 58.000 0.004 0.000 1.216 23 F CB 0.676 39.682 39.000 0.011 0.000 1.108 23 F HN 0.274 nan 8.300 nan 0.000 0.554 24 R N 1.272 121.892 120.500 0.199 0.000 2.795 24 R HA 0.619 4.959 4.340 0.000 0.000 0.275 24 R C -0.814 175.533 176.300 0.078 0.000 0.981 24 R CA -0.925 55.237 56.100 0.102 0.000 0.917 24 R CB 2.467 32.801 30.300 0.056 0.000 1.202 24 R HN 0.557 nan 8.270 nan 0.000 0.469 25 T N -0.021 114.568 114.554 0.058 0.000 2.894 25 T HA 0.780 5.130 4.350 0.000 0.000 0.309 25 T C -1.920 172.807 174.700 0.043 0.000 1.208 25 T CA -0.464 61.675 62.100 0.065 0.000 1.016 25 T CB 1.689 70.624 68.868 0.112 0.000 1.192 25 T HN 0.695 nan 8.240 nan 0.000 0.491 26 A N 2.277 125.135 122.820 0.063 0.000 2.547 26 A HA 0.779 5.099 4.320 0.000 0.000 0.297 26 A C -0.718 176.925 177.584 0.099 0.000 1.056 26 A CA -0.659 51.414 52.037 0.060 0.000 0.688 26 A CB 1.971 20.982 19.000 0.018 0.000 1.282 26 A HN 0.766 nan 8.150 nan 0.000 0.400 27 T N 0.963 115.602 114.554 0.142 0.000 2.881 27 T HA 0.771 5.121 4.350 0.000 0.000 0.290 27 T C -0.175 174.597 174.700 0.119 0.000 1.000 27 T CA 0.262 62.438 62.100 0.126 0.000 0.978 27 T CB 1.608 70.569 68.868 0.155 0.000 0.997 27 T HN 1.630 nan 8.240 nan 0.000 0.443 28 A N 2.693 125.553 122.820 0.068 0.000 2.486 28 A HA 0.989 5.309 4.320 0.000 0.000 0.289 28 A C -0.935 176.654 177.584 0.007 0.000 1.176 28 A CA -0.893 51.177 52.037 0.055 0.000 0.757 28 A CB 1.634 20.653 19.000 0.031 0.000 1.337 28 A HN 0.894 nan 8.150 nan 0.000 0.423 29 E N -0.872 119.318 120.200 -0.017 0.000 2.433 29 E HA 0.777 5.127 4.350 0.000 0.000 0.278 29 E C -0.927 175.574 176.600 -0.164 0.000 0.976 29 E CA -0.785 55.536 56.400 -0.132 0.000 0.793 29 E CB 1.985 31.584 29.700 -0.168 0.000 1.311 29 E HN 1.547 nan 8.360 nan 0.000 0.460 30 A N 0.965 123.575 122.820 -0.351 0.000 2.606 30 A HA 0.752 5.072 4.320 0.000 0.000 0.293 30 A C -1.909 175.373 177.584 -0.503 0.000 1.082 30 A CA -0.797 51.097 52.037 -0.238 0.000 0.685 30 A CB 1.077 20.023 19.000 -0.090 0.000 1.284 30 A HN 0.455 nan 8.150 nan 0.000 0.408 31 F N -0.187 119.778 119.950 0.025 0.000 2.576 31 F HA 0.638 5.165 4.527 -0.000 0.000 0.313 31 F C -0.217 175.600 175.800 0.029 0.000 1.078 31 F CA -0.783 57.232 58.000 0.026 0.000 0.921 31 F CB 2.627 41.641 39.000 0.024 0.000 1.232 31 F HN 0.311 nan 8.300 nan 0.000 0.459 32 V N 2.255 122.302 119.914 0.222 0.000 2.407 32 V HA 0.321 4.441 4.120 0.000 0.000 0.291 32 V C -0.515 175.666 176.094 0.145 0.000 1.018 32 V CA -0.959 61.434 62.300 0.154 0.000 0.842 32 V CB 1.434 33.330 31.823 0.122 0.000 0.996 32 V HN 0.592 nan 8.190 nan 0.000 0.426 33 E N 5.272 125.543 120.200 0.118 0.000 2.316 33 E HA 0.417 4.767 4.350 0.000 0.000 0.275 33 E C -0.774 175.873 176.600 0.077 0.000 1.029 33 E CA -0.173 56.277 56.400 0.083 0.000 0.871 33 E CB 1.846 31.581 29.700 0.058 0.000 1.022 33 E HN 0.481 nan 8.360 nan 0.000 0.418 34 L N 2.058 123.318 121.223 0.061 0.000 2.325 34 L HA 0.327 4.667 4.340 0.000 0.000 0.278 34 L C 0.967 177.858 176.870 0.036 0.000 1.023 34 L CA -0.825 54.044 54.840 0.049 0.000 0.811 34 L CB 1.548 43.633 42.059 0.043 0.000 1.249 34 L HN 0.543 nan 8.230 nan 0.000 0.431 35 T N -2.746 111.826 114.554 0.031 0.000 2.824 35 T HA 0.147 4.497 4.350 0.000 0.000 0.277 35 T C 0.798 175.507 174.700 0.016 0.000 0.975 35 T CA -0.547 61.566 62.100 0.022 0.000 0.966 35 T CB 1.689 70.569 68.868 0.020 0.000 1.054 35 T HN 0.590 nan 8.240 nan 0.000 0.533 36 E N 0.423 120.630 120.200 0.012 0.000 2.077 36 E HA -0.120 4.230 4.350 0.000 0.000 0.193 36 E C 1.925 178.529 176.600 0.006 0.000 0.989 36 E CA 1.540 57.946 56.400 0.009 0.000 0.800 36 E CB -0.424 29.280 29.700 0.007 0.000 0.746 36 E HN 0.798 nan 8.360 nan 0.000 0.452 37 E N -0.102 120.100 120.200 0.004 0.000 2.077 37 E HA -0.103 4.247 4.350 0.000 0.000 0.193 37 E C 1.939 178.537 176.600 -0.003 0.000 0.989 37 E CA 1.380 57.779 56.400 -0.001 0.000 0.800 37 E CB -0.369 29.330 29.700 -0.003 0.000 0.746 37 E HN 0.361 nan 8.360 nan 0.000 0.452 38 A N 0.617 123.437 122.820 -0.002 0.000 1.930 38 A HA -0.110 4.210 4.320 0.000 0.000 0.217 38 A C 2.129 179.714 177.584 0.002 0.000 1.175 38 A CA 1.028 53.062 52.037 -0.005 0.000 0.627 38 A CB -0.524 18.476 19.000 0.000 0.000 0.815 38 A HN 0.255 nan 8.150 nan 0.000 0.443 39 L N -0.026 121.202 121.223 0.008 0.000 2.056 39 L HA -0.083 4.257 4.340 0.000 0.000 0.207 39 L C 2.483 179.356 176.870 0.006 0.000 1.078 39 L CA 2.530 57.377 54.840 0.011 0.000 0.749 39 L CB -0.705 41.363 42.059 0.014 0.000 0.901 39 L HN 0.284 nan 8.230 nan 0.000 0.433 40 S N -0.015 115.687 115.700 0.003 0.000 2.356 40 S HA -0.169 4.301 4.470 0.000 0.000 0.223 40 S C 2.116 176.715 174.600 -0.001 0.000 1.032 40 S CA 1.194 59.395 58.200 0.001 0.000 1.005 40 S CB -0.743 62.457 63.200 0.000 0.000 0.867 40 S HN 0.675 nan 8.310 nan 0.000 0.449 41 A N 1.549 124.366 122.820 -0.005 0.000 1.883 41 A HA -0.109 4.211 4.320 0.000 0.000 0.217 41 A C 2.145 179.725 177.584 -0.007 0.000 1.186 41 A CA 1.634 53.666 52.037 -0.008 0.000 0.624 41 A CB -0.876 18.115 19.000 -0.015 0.000 0.822 41 A HN 0.408 nan 8.150 nan 0.000 0.444 42 L N 0.362 121.583 121.223 -0.004 0.000 2.012 42 L HA -0.195 4.145 4.340 0.000 0.000 0.210 42 L C 2.186 179.056 176.870 0.001 0.000 1.073 42 L CA 2.552 57.391 54.840 -0.001 0.000 0.748 42 L CB -0.762 41.300 42.059 0.005 0.000 0.891 42 L HN 0.559 nan 8.230 nan 0.000 0.431 43 E N -0.611 119.590 120.200 0.003 0.000 2.204 43 E HA -0.224 4.126 4.350 0.000 0.000 0.195 43 E C 1.729 178.330 176.600 0.001 0.000 0.990 43 E CA 1.077 57.479 56.400 0.003 0.000 0.821 43 E CB -0.116 29.586 29.700 0.004 0.000 0.750 43 E HN 0.534 nan 8.360 nan 0.000 0.477 44 K N -0.473 119.926 120.400 -0.001 0.000 2.487 44 K HA 0.075 4.395 4.320 0.000 0.000 0.192 44 K C 0.931 177.529 176.600 -0.003 0.000 1.027 44 K CA 0.451 56.737 56.287 -0.002 0.000 1.054 44 K CB 0.684 33.182 32.500 -0.004 0.000 0.824 44 K HN 0.224 nan 8.250 nan 0.000 0.510 45 G N 0.364 109.162 108.800 -0.003 0.000 2.159 45 G HA2 -0.131 3.829 3.960 0.000 0.000 0.227 45 G HA3 -0.131 3.829 3.960 0.000 0.000 0.227 45 G C 0.378 175.274 174.900 -0.006 0.000 0.986 45 G CA -0.257 44.841 45.100 -0.004 0.000 0.651 45 G HN 0.699 nan 8.290 nan 0.000 0.523 46 G N -2.425 106.369 108.800 -0.008 0.000 2.331 46 G HA2 0.322 4.282 3.960 0.000 0.000 0.479 46 G HA3 0.322 4.282 3.960 0.000 0.000 0.479 46 G C 0.633 175.523 174.900 -0.017 0.000 1.262 46 G CA 0.971 46.063 45.100 -0.013 0.000 1.029 46 G HN 1.747 nan 8.290 nan 0.000 0.487 47 V N -2.650 117.251 119.914 -0.023 0.000 3.578 47 V HA 0.655 4.775 4.120 0.000 0.000 0.290 47 V C 1.605 177.687 176.094 -0.020 0.000 1.376 47 V CA 1.565 63.851 62.300 -0.024 0.000 1.083 47 V CB -0.035 31.766 31.823 -0.036 0.000 0.911 47 V HN 2.978 nan 8.190 nan 0.000 0.433 48 G N 0.927 109.717 108.800 -0.017 0.000 2.296 48 G HA2 -0.188 3.772 3.960 0.000 0.000 0.188 48 G HA3 -0.188 3.772 3.960 0.000 0.000 0.188 48 G C 0.661 175.554 174.900 -0.013 0.000 1.000 48 G CA 0.147 45.239 45.100 -0.013 0.000 0.672 48 G HN 0.468 nan 8.290 nan 0.000 0.483 49 K N 0.638 121.029 120.400 -0.015 0.000 2.393 49 K HA 0.497 4.817 4.320 0.000 0.000 0.193 49 K C 1.148 177.742 176.600 -0.010 0.000 1.026 49 K CA 0.676 56.955 56.287 -0.013 0.000 1.064 49 K CB 0.716 33.206 32.500 -0.017 0.000 0.833 49 K HN 1.272 nan 8.250 nan 0.000 0.521 50 G N 1.420 110.214 108.800 -0.010 0.000 2.381 50 G HA2 -0.179 3.781 3.960 0.000 0.000 0.672 50 G HA3 -0.179 3.781 3.960 0.000 0.000 0.672 50 G C -1.754 173.141 174.900 -0.007 0.000 1.324 50 G CA -0.984 44.112 45.100 -0.007 0.000 0.975 50 G HN 0.119 nan 8.290 nan 0.000 0.593 51 D N 0.942 121.339 120.400 -0.005 0.000 2.368 51 D HA 0.232 4.872 4.640 0.000 0.000 0.268 51 D C -0.620 175.678 176.300 -0.003 0.000 1.298 51 D CA -1.018 52.980 54.000 -0.003 0.000 0.938 51 D CB 1.211 42.010 40.800 -0.002 0.000 1.101 51 D HN 0.007 nan 8.370 nan 0.000 0.509 52 P HA -0.151 nan 4.420 nan 0.000 0.215 52 P C 1.676 178.978 177.300 0.003 0.000 1.157 52 P CA 1.016 64.115 63.100 -0.002 0.000 0.874 52 P CB 0.202 31.901 31.700 -0.003 0.000 0.790 53 L N -1.623 119.602 121.223 0.004 0.000 2.093 53 L HA -0.107 4.233 4.340 0.000 0.000 0.208 53 L C 2.356 179.227 176.870 0.001 0.000 1.085 53 L CA 1.179 56.021 54.840 0.004 0.000 0.755 53 L CB -1.177 40.885 42.059 0.004 0.000 0.904 53 L HN -0.117 nan 8.230 nan 0.000 0.435 54 V N -0.366 119.548 119.914 0.000 0.000 2.307 54 V HA -0.214 3.906 4.120 0.000 0.000 0.245 54 V C 2.496 178.590 176.094 0.000 0.000 1.045 54 V CA 1.403 63.702 62.300 -0.000 0.000 1.024 54 V CB -0.157 31.665 31.823 -0.001 0.000 0.651 54 V HN 0.177 nan 8.190 nan 0.000 0.449 55 V N 0.372 120.287 119.914 0.001 0.000 2.343 55 V HA -0.240 3.880 4.120 0.000 0.000 0.247 55 V C 2.706 178.803 176.094 0.005 0.000 1.051 55 V CA 1.997 64.299 62.300 0.003 0.000 1.036 55 V CB -1.145 30.680 31.823 0.003 0.000 0.654 55 V HN 0.553 nan 8.190 nan 0.000 0.451 56 A N -0.827 121.997 122.820 0.006 0.000 1.933 56 A HA -0.267 4.053 4.320 0.000 0.000 0.218 56 A C 2.260 179.845 177.584 0.002 0.000 1.175 56 A CA 1.865 53.907 52.037 0.008 0.000 0.628 56 A CB -0.519 18.488 19.000 0.011 0.000 0.814 56 A HN 0.509 nan 8.150 nan 0.000 0.444 57 Q N -0.285 119.514 119.800 -0.001 0.000 2.084 57 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 57 Q C 2.048 178.046 176.000 -0.004 0.000 0.978 57 Q CA 1.296 57.096 55.803 -0.005 0.000 0.844 57 Q CB -0.288 28.447 28.738 -0.006 0.000 0.898 57 Q HN 0.654 nan 8.270 nan 0.000 0.426 58 L N 0.161 121.384 121.223 -0.001 0.000 2.093 58 L HA -0.128 4.212 4.340 0.000 0.000 0.208 58 L C 2.353 179.223 176.870 0.000 0.000 1.085 58 L CA 1.242 56.081 54.840 -0.001 0.000 0.755 58 L CB -0.681 41.378 42.059 -0.000 0.000 0.904 58 L HN 0.220 nan 8.230 nan 0.000 0.435 59 A N -0.149 122.672 122.820 0.002 0.000 1.978 59 A HA -0.150 4.170 4.320 0.000 0.000 0.220 59 A C 2.285 179.870 177.584 0.002 0.000 1.170 59 A CA 1.617 53.657 52.037 0.005 0.000 0.636 59 A CB -1.022 17.984 19.000 0.009 0.000 0.810 59 A HN 0.492 nan 8.150 nan 0.000 0.448 60 G N 0.104 108.904 108.800 -0.000 0.000 2.421 60 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 60 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 60 G C 1.519 176.417 174.900 -0.003 0.000 1.171 60 G CA 1.114 46.212 45.100 -0.004 0.000 0.775 60 G HN 0.486 nan 8.290 nan 0.000 0.543 61 I N 0.384 120.953 120.570 -0.003 0.000 2.179 61 I HA -0.135 4.035 4.170 0.000 0.000 0.242 61 I C 2.711 178.828 176.117 -0.000 0.000 1.088 61 I CA 0.695 61.994 61.300 -0.002 0.000 1.357 61 I CB -0.230 37.768 38.000 -0.002 0.000 1.051 61 I HN 0.120 nan 8.210 nan 0.000 0.409 62 L N 0.506 121.729 121.223 0.001 0.000 2.083 62 L HA -0.205 4.135 4.340 0.000 0.000 0.209 62 L C 2.832 179.703 176.870 0.002 0.000 1.083 62 L CA 1.350 56.191 54.840 0.002 0.000 0.752 62 L CB -0.736 41.325 42.059 0.002 0.000 0.899 62 L HN 0.246 nan 8.230 nan 0.000 0.433 63 A N -0.017 122.804 122.820 0.002 0.000 1.930 63 A HA -0.140 4.180 4.320 0.000 0.000 0.217 63 A C 2.558 180.143 177.584 0.001 0.000 1.175 63 A CA 1.567 53.605 52.037 0.001 0.000 0.627 63 A CB -0.669 18.331 19.000 0.001 0.000 0.815 63 A HN 0.391 nan 8.150 nan 0.000 0.443 64 A N -0.048 122.773 122.820 0.001 0.000 1.908 64 A HA -0.202 4.118 4.320 0.000 0.000 0.218 64 A C 2.099 179.686 177.584 0.004 0.000 1.181 64 A CA 1.880 53.919 52.037 0.002 0.000 0.627 64 A CB -0.434 18.567 19.000 0.002 0.000 0.818 64 A HN 0.535 nan 8.150 nan 0.000 0.445 65 K N -0.453 119.949 120.400 0.004 0.000 2.217 65 K HA -0.055 4.265 4.320 0.000 0.000 0.202 65 K C 1.321 177.924 176.600 0.005 0.000 1.051 65 K CA 1.227 57.517 56.287 0.005 0.000 0.952 65 K CB -0.059 32.444 32.500 0.004 0.000 0.736 65 K HN 0.441 nan 8.250 nan 0.000 0.453 66 K N 0.033 120.435 120.400 0.004 0.000 2.404 66 K HA 0.070 4.390 4.320 0.000 0.000 0.194 66 K C 1.454 178.055 176.600 0.001 0.000 1.023 66 K CA 0.238 56.527 56.287 0.002 0.000 1.094 66 K CB 0.418 32.919 32.500 0.001 0.000 0.841 66 K HN 0.000 nan 8.250 nan 0.000 0.523 67 T N 1.741 116.297 114.554 0.003 0.000 2.624 67 T HA -0.261 4.089 4.350 0.000 0.000 0.268 67 T C 2.058 176.758 174.700 0.000 0.000 1.041 67 T CA 1.893 63.994 62.100 0.002 0.000 1.159 67 T CB -0.239 68.632 68.868 0.005 0.000 0.863 67 T HN 0.392 nan 8.240 nan 0.000 0.434 68 A N 1.027 123.850 122.820 0.004 0.000 2.019 68 A HA -0.127 4.193 4.320 0.000 0.000 0.219 68 A C 2.053 179.632 177.584 -0.009 0.000 1.164 68 A CA 1.939 53.975 52.037 -0.001 0.000 0.644 68 A CB -0.621 18.384 19.000 0.008 0.000 0.805 68 A HN 0.517 nan 8.150 nan 0.000 0.449 69 D N -0.772 119.624 120.400 -0.006 0.000 2.277 69 D HA 0.018 4.658 4.640 0.000 0.000 0.208 69 D C 1.675 177.969 176.300 -0.010 0.000 0.962 69 D CA 0.771 54.766 54.000 -0.008 0.000 0.865 69 D CB -0.020 40.778 40.800 -0.004 0.000 0.939 69 D HN 0.454 nan 8.370 nan 0.000 0.510 70 L N -0.279 120.938 121.223 -0.009 0.000 2.357 70 L HA 0.188 4.528 4.340 0.000 0.000 0.211 70 L C 0.297 177.159 176.870 -0.014 0.000 1.075 70 L CA 0.063 54.897 54.840 -0.011 0.000 0.830 70 L CB 0.311 42.365 42.059 -0.008 0.000 0.996 70 L HN -0.026 nan 8.230 nan 0.000 0.467 71 I N 0.970 121.531 120.570 -0.016 0.000 2.306 71 I HA 0.203 4.373 4.170 0.000 0.000 0.288 71 I C -1.449 174.651 176.117 -0.030 0.000 1.036 71 I CA -2.344 58.943 61.300 -0.020 0.000 1.221 71 I CB 0.505 38.495 38.000 -0.017 0.000 1.385 71 I HN -0.207 nan 8.210 nan 0.000 0.472 72 P HA -0.180 nan 4.420 nan 0.000 0.219 72 P C 1.369 178.630 177.300 -0.064 0.000 1.161 72 P CA 1.653 64.728 63.100 -0.042 0.000 0.909 72 P CB 0.277 31.956 31.700 -0.035 0.000 0.793 73 L N -2.559 118.623 121.223 -0.069 0.000 2.653 73 L HA 0.120 4.460 4.340 0.000 0.000 0.231 73 L C 0.518 177.296 176.870 -0.153 0.000 1.153 73 L CA -0.478 54.295 54.840 -0.111 0.000 0.933 73 L CB -0.505 41.505 42.059 -0.082 0.000 1.175 73 L HN -0.017 nan 8.230 nan 0.000 0.473 74 C N -0.021 119.221 119.300 -0.096 0.000 2.605 74 C HA 0.227 4.687 4.460 0.000 0.000 0.404 74 C C 0.762 175.694 174.990 -0.097 0.000 1.284 74 C CA -0.437 58.554 59.018 -0.044 0.000 2.199 74 C CB -0.095 27.645 27.740 0.001 0.000 2.647 74 C HN 0.339 nan 8.230 nan 0.000 0.604 75 H N 1.820 120.883 119.070 -0.011 0.000 2.525 75 H HA 0.330 4.886 4.556 0.000 0.000 0.339 75 H C -2.208 173.117 175.328 -0.005 0.000 1.109 75 H CA -1.069 54.975 56.048 -0.007 0.000 1.352 75 H CB 0.031 29.789 29.762 -0.007 0.000 1.461 75 H HN 0.435 nan 8.280 nan 0.000 0.533 76 P HA 0.128 nan 4.420 nan 0.000 0.276 76 P C -0.706 176.635 177.300 0.069 0.000 1.253 76 P CA 0.059 63.195 63.100 0.060 0.000 0.766 76 P CB 0.548 32.270 31.700 0.037 0.000 0.845 77 L N 5.420 126.674 121.223 0.051 0.000 2.354 77 L HA 0.574 4.914 4.340 0.000 0.000 0.264 77 L C -2.059 174.828 176.870 0.029 0.000 1.008 77 L CA -2.151 52.713 54.840 0.040 0.000 0.819 77 L CB 2.287 44.367 42.059 0.036 0.000 1.339 77 L HN 0.239 nan 8.230 nan 0.000 0.420 78 P HA 0.280 nan 4.420 nan 0.000 0.274 78 P C -0.875 176.439 177.300 0.023 0.000 1.504 78 P CA -0.314 62.800 63.100 0.024 0.000 1.011 78 P CB 0.421 32.136 31.700 0.026 0.000 1.366 79 L N 3.169 124.402 121.223 0.017 0.000 2.410 79 L HA 0.142 4.482 4.340 0.000 0.000 0.273 79 L C 1.743 178.617 176.870 0.007 0.000 1.152 79 L CA 0.062 54.910 54.840 0.013 0.000 0.855 79 L CB 0.378 42.442 42.059 0.010 0.000 1.129 79 L HN 0.391 nan 8.230 nan 0.000 0.463 80 T N -1.942 112.613 114.554 0.001 0.000 3.023 80 T HA 0.358 4.708 4.350 0.000 0.000 0.253 80 T C 0.553 175.238 174.700 -0.026 0.000 1.038 80 T CA 0.146 62.238 62.100 -0.015 0.000 0.962 80 T CB 0.537 69.388 68.868 -0.028 0.000 1.018 80 T HN 0.760 nan 8.240 nan 0.000 0.521 81 G N 0.132 108.922 108.800 -0.018 0.000 2.691 81 G HA2 0.515 4.475 3.960 0.000 0.000 0.298 81 G HA3 0.515 4.475 3.960 0.000 0.000 0.298 81 G C -2.054 172.841 174.900 -0.009 0.000 1.471 81 G CA -0.572 44.517 45.100 -0.019 0.000 0.912 81 G HN 0.288 nan 8.290 nan 0.000 0.553 82 V N 1.677 121.586 119.914 -0.008 0.000 2.711 82 V HA 0.612 4.732 4.120 0.000 0.000 0.304 82 V C -1.110 174.981 176.094 -0.005 0.000 1.097 82 V CA -0.927 61.371 62.300 -0.003 0.000 0.906 82 V CB 1.921 33.743 31.823 -0.002 0.000 1.015 82 V HN 0.749 nan 8.190 nan 0.000 0.427 83 E N 2.979 123.177 120.200 -0.004 0.000 2.248 83 E HA 0.755 5.105 4.350 0.000 0.000 0.267 83 E C -1.477 175.119 176.600 -0.007 0.000 0.877 83 E CA -0.535 55.862 56.400 -0.006 0.000 0.759 83 E CB 3.016 32.713 29.700 -0.006 0.000 1.182 83 E HN 0.403 nan 8.360 nan 0.000 0.418 84 V N 2.911 122.819 119.914 -0.010 0.000 2.686 84 V HA 0.469 4.589 4.120 0.000 0.000 0.306 84 V C -0.384 175.700 176.094 -0.017 0.000 1.065 84 V CA -0.759 61.533 62.300 -0.015 0.000 0.894 84 V CB 2.261 34.076 31.823 -0.013 0.000 1.004 84 V HN 0.474 nan 8.190 nan 0.000 0.424 85 R N 2.729 123.214 120.500 -0.025 0.000 2.480 85 R HA 0.787 5.127 4.340 0.000 0.000 0.306 85 R C -1.592 174.687 176.300 -0.035 0.000 0.958 85 R CA -0.582 55.503 56.100 -0.025 0.000 0.861 85 R CB 2.376 32.661 30.300 -0.024 0.000 1.171 85 R HN 0.514 nan 8.270 nan 0.000 0.445 86 V N 3.590 123.489 119.914 -0.024 0.000 2.407 86 V HA 0.358 4.478 4.120 0.000 0.000 0.291 86 V C -0.521 175.566 176.094 -0.012 0.000 1.018 86 V CA -0.664 61.621 62.300 -0.025 0.000 0.842 86 V CB 1.654 33.468 31.823 -0.015 0.000 0.996 86 V HN 0.780 nan 8.190 nan 0.000 0.426 87 E N 4.059 124.253 120.200 -0.010 0.000 2.340 87 E HA 0.511 4.861 4.350 0.000 0.000 0.273 87 E C -1.230 175.385 176.600 0.024 0.000 0.891 87 E CA -0.887 55.518 56.400 0.007 0.000 0.757 87 E CB 3.252 32.957 29.700 0.008 0.000 1.231 87 E HN 0.454 nan 8.360 nan 0.000 0.439 88 L N 3.747 124.987 121.223 0.028 0.000 2.281 88 L HA 0.332 4.672 4.340 0.000 0.000 0.285 88 L C -0.945 175.951 176.870 0.045 0.000 1.074 88 L CA -0.507 54.356 54.840 0.038 0.000 0.817 88 L CB 0.344 42.420 42.059 0.028 0.000 1.168 88 L HN 0.521 nan 8.230 nan 0.000 0.434 89 L N 6.467 127.728 121.223 0.063 0.000 2.407 89 L HA 0.203 4.543 4.340 0.000 0.000 0.261 89 L C 1.300 178.198 176.870 0.046 0.000 1.108 89 L CA -0.242 54.635 54.840 0.061 0.000 0.995 89 L CB 0.818 42.932 42.059 0.091 0.000 1.349 89 L HN 0.735 nan 8.230 nan 0.000 0.423 90 K N 2.167 122.588 120.400 0.034 0.000 2.034 90 K HA -0.263 4.057 4.320 0.000 0.000 0.214 90 K C 1.970 178.583 176.600 0.021 0.000 1.051 90 K CA 2.030 58.332 56.287 0.025 0.000 0.931 90 K CB 0.113 32.624 32.500 0.019 0.000 0.715 90 K HN 0.671 nan 8.250 nan 0.000 0.446 91 A N 1.003 123.834 122.820 0.019 0.000 1.978 91 A HA -0.185 4.135 4.320 0.000 0.000 0.220 91 A C 1.615 179.206 177.584 0.011 0.000 1.170 91 A CA 1.789 53.833 52.037 0.013 0.000 0.636 91 A CB -0.363 18.643 19.000 0.011 0.000 0.810 91 A HN 0.523 nan 8.150 nan 0.000 0.448 92 E N -0.872 119.338 120.200 0.016 0.000 2.478 92 E HA 0.054 4.404 4.350 0.000 0.000 0.194 92 E C -0.359 176.249 176.600 0.014 0.000 1.045 92 E CA -0.056 56.349 56.400 0.009 0.000 0.868 92 E CB -0.003 29.703 29.700 0.010 0.000 0.885 92 E HN 0.492 nan 8.360 nan 0.000 0.505 93 K N 0.785 121.199 120.400 0.024 0.000 3.150 93 K HA -0.235 4.085 4.320 0.000 0.000 0.267 93 K C -0.543 176.083 176.600 0.045 0.000 1.028 93 K CA 0.699 57.003 56.287 0.029 0.000 0.753 93 K CB -1.399 31.112 32.500 0.019 0.000 1.288 93 K HN 0.294 nan 8.250 nan 0.000 0.473 94 R N -2.831 117.708 120.500 0.066 0.000 2.692 94 R HA 0.546 4.886 4.340 0.000 0.000 0.269 94 R C -1.182 175.197 176.300 0.131 0.000 1.030 94 R CA -1.235 54.928 56.100 0.105 0.000 0.882 94 R CB 1.210 31.586 30.300 0.127 0.000 1.250 94 R HN -0.077 nan 8.270 nan 0.000 0.465 95 V N 1.711 121.708 119.914 0.138 0.000 2.439 95 V HA 0.487 4.607 4.120 0.000 0.000 0.282 95 V C 0.043 176.203 176.094 0.110 0.000 1.039 95 V CA -0.640 61.720 62.300 0.101 0.000 0.913 95 V CB 1.359 33.220 31.823 0.062 0.000 0.983 95 V HN 0.674 nan 8.190 nan 0.000 0.460 96 R N 4.547 125.070 120.500 0.039 0.000 2.445 96 R HA 0.734 5.074 4.340 0.000 0.000 0.308 96 R C -1.383 174.802 176.300 -0.190 0.000 0.961 96 R CA -0.555 55.447 56.100 -0.164 0.000 0.862 96 R CB 1.217 31.481 30.300 -0.060 0.000 1.144 96 R HN 0.704 nan 8.270 nan 0.000 0.447 97 I N 2.656 123.042 120.570 -0.308 0.000 2.465 97 I HA 0.348 4.518 4.170 0.000 0.000 0.291 97 I C -0.593 175.402 176.117 -0.204 0.000 1.014 97 I CA -0.584 60.603 61.300 -0.187 0.000 1.093 97 I CB 2.159 40.078 38.000 -0.136 0.000 1.267 97 I HN 0.652 nan 8.210 nan 0.000 0.431 98 E N 4.758 124.887 120.200 -0.118 0.000 2.293 98 E HA 0.834 5.184 4.350 0.000 0.000 0.270 98 E C -1.753 174.821 176.600 -0.044 0.000 0.879 98 E CA -0.814 55.535 56.400 -0.084 0.000 0.756 98 E CB 2.329 31.991 29.700 -0.064 0.000 1.208 98 E HN 0.694 nan 8.360 nan 0.000 0.428 99 A N 2.559 125.365 122.820 -0.024 0.000 2.455 99 A HA 0.639 4.959 4.320 0.000 0.000 0.300 99 A C -1.081 176.510 177.584 0.013 0.000 1.040 99 A CA -0.585 51.447 52.037 -0.008 0.000 0.697 99 A CB 2.162 21.155 19.000 -0.011 0.000 1.265 99 A HN 0.460 nan 8.150 nan 0.000 0.407 100 T N 1.729 116.292 114.554 0.015 0.000 2.812 100 T HA 0.585 4.935 4.350 0.000 0.000 0.282 100 T C -0.687 174.026 174.700 0.022 0.000 0.990 100 T CA -0.297 61.821 62.100 0.031 0.000 0.960 100 T CB 1.219 70.107 68.868 0.034 0.000 0.948 100 T HN 0.577 nan 8.240 nan 0.000 0.438 101 V N 3.987 123.918 119.914 0.027 0.000 2.769 101 V HA 0.639 4.759 4.120 0.000 0.000 0.312 101 V C -0.285 175.822 176.094 0.022 0.000 1.061 101 V CA -0.939 61.372 62.300 0.018 0.000 0.931 101 V CB 2.159 33.991 31.823 0.015 0.000 1.010 101 V HN 0.740 nan 8.190 nan 0.000 0.433 102 K N 1.246 121.654 120.400 0.013 0.000 2.482 102 K HA 0.842 5.162 4.320 0.000 0.000 0.257 102 K C -0.884 175.725 176.600 0.015 0.000 0.969 102 K CA -0.671 55.623 56.287 0.013 0.000 0.842 102 K CB 2.493 34.985 32.500 -0.013 0.000 1.359 102 K HN 0.754 nan 8.250 nan 0.000 0.441 103 T N 0.071 114.646 114.554 0.035 0.000 2.718 103 T HA 0.282 4.632 4.350 0.000 0.000 0.306 103 T C -1.969 172.801 174.700 0.118 0.000 1.485 103 T CA -0.778 61.353 62.100 0.052 0.000 0.997 103 T CB 1.459 70.352 68.868 0.042 0.000 1.504 103 T HN 0.503 nan 8.240 nan 0.000 0.497 104 K N 1.551 122.032 120.400 0.134 0.000 2.521 104 K HA 0.746 5.066 4.320 0.000 0.000 0.248 104 K C -1.023 175.630 176.600 0.089 0.000 0.978 104 K CA -0.456 55.955 56.287 0.206 0.000 0.947 104 K CB 0.606 33.272 32.500 0.277 0.000 1.165 104 K HN 0.797 nan 8.250 nan 0.000 0.445 105 A N 3.099 125.949 122.820 0.050 0.000 2.493 105 A HA 0.322 4.642 4.320 0.000 0.000 0.300 105 A C -0.549 177.016 177.584 -0.032 0.000 1.152 105 A CA -0.626 51.412 52.037 0.002 0.000 0.643 105 A CB 0.867 19.866 19.000 -0.003 0.000 1.316 105 A HN 0.598 nan 8.150 nan 0.000 0.469 106 E N 0.051 120.212 120.200 -0.066 0.000 2.442 106 E HA 0.155 4.505 4.350 0.000 0.000 0.195 106 E C 0.286 176.809 176.600 -0.128 0.000 1.030 106 E CA 1.305 57.649 56.400 -0.094 0.000 0.869 106 E CB 0.220 29.855 29.700 -0.108 0.000 0.857 106 E HN 0.705 nan 8.360 nan 0.000 0.505 107 T N -2.097 112.371 114.554 -0.143 0.000 2.900 107 T HA 0.668 5.018 4.350 0.000 0.000 0.295 107 T C 0.602 175.259 174.700 -0.071 0.000 1.044 107 T CA -0.737 61.276 62.100 -0.146 0.000 0.995 107 T CB 1.823 70.528 68.868 -0.271 0.000 1.072 107 T HN 0.038 nan 8.240 nan 0.000 0.473 108 G N -0.056 108.713 108.800 -0.052 0.000 2.647 108 G HA2 0.426 4.386 3.960 0.000 0.000 0.271 108 G HA3 0.426 4.386 3.960 0.000 0.000 0.271 108 G C 0.549 175.440 174.900 -0.016 0.000 1.300 108 G CA -0.174 44.908 45.100 -0.029 0.000 0.997 108 G HN 1.491 nan 8.290 nan 0.000 0.533 109 V N -2.688 117.220 119.914 -0.009 0.000 2.988 109 V HA 0.306 4.426 4.120 0.000 0.000 0.356 109 V C 1.086 177.176 176.094 -0.007 0.000 1.380 109 V CA -0.072 62.227 62.300 -0.000 0.000 1.184 109 V CB 0.019 31.849 31.823 0.011 0.000 1.204 109 V HN 0.561 nan 8.190 nan 0.000 0.530 110 E N 0.712 120.896 120.200 -0.027 0.000 2.085 110 E HA -0.138 4.212 4.350 0.000 0.000 0.194 110 E C 1.979 178.562 176.600 -0.028 0.000 0.994 110 E CA 1.769 58.145 56.400 -0.040 0.000 0.801 110 E CB -0.291 29.356 29.700 -0.089 0.000 0.743 110 E HN 0.412 nan 8.360 nan 0.000 0.453 111 M N 0.446 120.032 119.600 -0.023 0.000 2.159 111 M HA -0.121 4.359 4.480 0.000 0.000 0.263 111 M C 1.891 178.187 176.300 -0.007 0.000 1.063 111 M CA 1.470 56.761 55.300 -0.015 0.000 1.110 111 M CB -0.788 31.808 32.600 -0.007 0.000 1.374 111 M HN 0.011 nan 8.290 nan 0.000 0.411 112 E N 0.536 120.736 120.200 -0.000 0.000 2.077 112 E HA -0.074 4.276 4.350 0.000 0.000 0.193 112 E C 2.138 178.739 176.600 0.002 0.000 0.989 112 E CA 1.680 58.082 56.400 0.003 0.000 0.800 112 E CB -0.424 29.281 29.700 0.008 0.000 0.746 112 E HN 0.505 nan 8.360 nan 0.000 0.452 113 A N 0.503 123.325 122.820 0.003 0.000 1.873 113 A HA -0.172 4.148 4.320 0.000 0.000 0.215 113 A C 2.098 179.683 177.584 0.001 0.000 1.186 113 A CA 1.461 53.502 52.037 0.007 0.000 0.616 113 A CB -0.349 18.663 19.000 0.019 0.000 0.823 113 A HN 0.127 nan 8.150 nan 0.000 0.442 114 M N -0.347 119.251 119.600 -0.003 0.000 2.117 114 M HA -0.110 4.370 4.480 0.000 0.000 0.262 114 M C 2.200 178.495 176.300 -0.008 0.000 1.065 114 M CA 2.055 57.351 55.300 -0.006 0.000 1.114 114 M CB -1.868 30.725 32.600 -0.013 0.000 1.361 114 M HN 0.441 nan 8.290 nan 0.000 0.408 115 T N 1.125 115.675 114.554 -0.007 0.000 2.821 115 T HA -0.035 4.315 4.350 0.000 0.000 0.267 115 T C 1.934 176.631 174.700 -0.006 0.000 1.046 115 T CA 1.473 63.569 62.100 -0.007 0.000 1.139 115 T CB -0.318 68.546 68.868 -0.005 0.000 0.871 115 T HN 0.476 nan 8.240 nan 0.000 0.454 116 A N 0.767 123.584 122.820 -0.006 0.000 1.883 116 A HA -0.157 4.163 4.320 0.000 0.000 0.217 116 A C 2.710 180.287 177.584 -0.012 0.000 1.186 116 A CA 1.684 53.717 52.037 -0.007 0.000 0.624 116 A CB -1.361 17.636 19.000 -0.006 0.000 0.822 116 A HN 0.630 nan 8.150 nan 0.000 0.444 117 C N -1.160 118.129 119.300 -0.018 0.000 2.429 117 C HA 0.088 4.548 4.460 0.000 0.000 0.277 117 C C 3.344 178.321 174.990 -0.022 0.000 1.262 117 C CA 0.718 59.717 59.018 -0.031 0.000 1.733 117 C CB -1.376 26.339 27.740 -0.042 0.000 2.010 117 C HN 0.707 nan 8.230 nan 0.000 0.483 118 A N 0.239 123.051 122.820 -0.013 0.000 1.902 118 A HA -0.110 4.210 4.320 0.000 0.000 0.217 118 A C 2.263 179.845 177.584 -0.003 0.000 1.181 118 A CA 2.196 54.229 52.037 -0.008 0.000 0.623 118 A CB -0.712 18.283 19.000 -0.008 0.000 0.818 118 A HN 0.378 nan 8.150 nan 0.000 0.443 119 V N -0.327 119.587 119.914 -0.001 0.000 2.548 119 V HA -0.158 3.962 4.120 0.000 0.000 0.249 119 V C 2.991 179.092 176.094 0.012 0.000 1.055 119 V CA 1.621 63.925 62.300 0.006 0.000 1.065 119 V CB -1.057 30.769 31.823 0.004 0.000 0.681 119 V HN 0.609 nan 8.190 nan 0.000 0.462 120 A N 0.190 123.013 122.820 0.004 0.000 1.902 120 A HA -0.100 4.220 4.320 0.000 0.000 0.217 120 A C 2.419 180.013 177.584 0.017 0.000 1.181 120 A CA 1.999 54.038 52.037 0.005 0.000 0.623 120 A CB -0.678 18.316 19.000 -0.010 0.000 0.818 120 A HN 0.545 nan 8.150 nan 0.000 0.443 121 A N -0.301 122.527 122.820 0.014 0.000 1.898 121 A HA 0.001 4.321 4.320 0.000 0.000 0.216 121 A C 2.143 179.770 177.584 0.071 0.000 1.181 121 A CA 1.388 53.445 52.037 0.035 0.000 0.620 121 A CB -0.580 18.432 19.000 0.021 0.000 0.819 121 A HN 0.462 nan 8.150 nan 0.000 0.442 122 L N -0.642 120.613 121.223 0.053 0.000 2.083 122 L HA -0.165 4.175 4.340 0.000 0.000 0.209 122 L C 2.714 179.663 176.870 0.131 0.000 1.083 122 L CA 1.724 56.612 54.840 0.080 0.000 0.752 122 L CB -0.718 41.364 42.059 0.037 0.000 0.899 122 L HN 0.350 nan 8.230 nan 0.000 0.433 123 T N -0.925 113.677 114.554 0.081 0.000 2.857 123 T HA -0.114 4.236 4.350 0.000 0.000 0.266 123 T C 2.010 176.749 174.700 0.066 0.000 1.048 123 T CA 1.014 63.154 62.100 0.066 0.000 1.139 123 T CB -0.088 68.802 68.868 0.036 0.000 0.874 123 T HN 0.048 nan 8.240 nan 0.000 0.455 124 V N 0.698 120.655 119.914 0.072 0.000 2.332 124 V HA -0.190 3.930 4.120 0.000 0.000 0.248 124 V C 2.015 178.154 176.094 0.076 0.000 1.055 124 V CA 1.631 63.968 62.300 0.061 0.000 1.038 124 V CB -0.708 31.154 31.823 0.064 0.000 0.651 124 V HN 0.510 nan 8.190 nan 0.000 0.450 125 Y N 1.509 121.815 120.300 0.010 0.000 2.145 125 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 125 Y C 2.361 178.266 175.900 0.008 0.000 1.145 125 Y CA 2.238 60.345 58.100 0.011 0.000 1.148 125 Y CB -0.458 38.009 38.460 0.012 0.000 0.981 125 Y HN 0.434 nan 8.280 nan 0.000 0.507 126 D N -0.714 119.719 120.400 0.055 0.000 2.144 126 D HA -0.192 4.448 4.640 0.000 0.000 0.199 126 D C 1.796 178.047 176.300 -0.083 0.000 0.984 126 D CA 1.592 55.579 54.000 -0.023 0.000 0.834 126 D CB -0.065 40.768 40.800 0.054 0.000 0.955 126 D HN 0.267 nan 8.370 nan 0.000 0.465 127 M N -0.484 119.084 119.600 -0.054 0.000 2.558 127 M HA 0.118 4.598 4.480 0.000 0.000 0.255 127 M C 1.240 177.495 176.300 -0.074 0.000 1.113 127 M CA 0.666 55.937 55.300 -0.049 0.000 1.097 127 M CB 0.054 32.642 32.600 -0.019 0.000 1.426 127 M HN 0.196 nan 8.290 nan 0.000 0.488 128 L N -0.605 120.544 121.223 -0.123 0.000 3.039 128 L HA 0.070 4.410 4.340 0.000 0.000 0.269 128 L C 1.906 178.659 176.870 -0.196 0.000 1.169 128 L CA -0.037 54.730 54.840 -0.122 0.000 0.986 128 L CB 0.080 42.094 42.059 -0.076 0.000 1.377 128 L HN 0.230 nan 8.230 nan 0.000 0.575 129 K N 1.060 121.248 120.400 -0.354 0.000 2.360 129 K HA -0.075 4.245 4.320 0.000 0.000 0.201 129 K C 1.733 178.205 176.600 -0.213 0.000 1.046 129 K CA 1.315 57.338 56.287 -0.441 0.000 0.940 129 K CB -0.199 31.836 32.500 -0.776 0.000 0.748 129 K HN 0.189 nan 8.250 nan 0.000 0.465 130 A N 1.287 124.020 122.820 -0.146 0.000 2.015 130 A HA 0.088 4.408 4.320 0.000 0.000 0.219 130 A C 2.343 179.888 177.584 -0.064 0.000 1.163 130 A CA 1.305 53.291 52.037 -0.085 0.000 0.646 130 A CB -0.456 18.506 19.000 -0.064 0.000 0.806 130 A HN 0.506 nan 8.150 nan 0.000 0.448 131 A N -1.483 121.295 122.820 -0.070 0.000 1.943 131 A HA 0.409 4.729 4.320 0.000 0.000 0.213 131 A C 0.881 178.442 177.584 -0.039 0.000 1.181 131 A CA 1.126 53.136 52.037 -0.045 0.000 0.653 131 A CB 0.080 19.056 19.000 -0.039 0.000 0.833 131 A HN 0.420 nan 8.150 nan 0.000 0.451 132 S N -1.172 114.493 115.700 -0.057 0.000 2.652 132 S HA 0.276 4.746 4.470 0.000 0.000 0.273 132 S C -0.189 174.386 174.600 -0.042 0.000 1.172 132 S CA -0.682 57.501 58.200 -0.029 0.000 1.009 132 S CB 1.643 64.842 63.200 -0.002 0.000 1.094 132 S HN 0.374 nan 8.310 nan 0.000 0.471 133 K N 1.350 121.749 120.400 -0.002 0.000 2.432 133 K HA 0.051 4.371 4.320 0.000 0.000 0.196 133 K C 1.776 178.496 176.600 0.200 0.000 1.038 133 K CA 0.562 56.887 56.287 0.063 0.000 0.986 133 K CB 0.034 32.580 32.500 0.076 0.000 0.782 133 K HN 0.693 nan 8.250 nan 0.000 0.485 134 G N 1.316 110.192 108.800 0.127 0.000 2.920 134 G HA2 0.005 3.965 3.960 0.000 0.000 0.208 134 G HA3 0.005 3.965 3.960 0.000 0.000 0.208 134 G C 0.522 175.514 174.900 0.154 0.000 1.159 134 G CA -0.244 44.931 45.100 0.125 0.000 0.784 134 G HN 0.056 nan 8.290 nan 0.000 0.535 135 L N 0.982 122.337 121.223 0.219 0.000 2.543 135 L HA 0.114 4.454 4.340 0.000 0.000 0.285 135 L C -0.033 176.959 176.870 0.203 0.000 1.236 135 L CA 0.007 54.979 54.840 0.220 0.000 0.871 135 L CB 0.738 42.953 42.059 0.259 0.000 1.121 135 L HN -0.167 nan 8.230 nan 0.000 0.501 136 V N 4.589 124.575 119.914 0.120 0.000 2.555 136 V HA 0.379 4.499 4.120 0.000 0.000 0.302 136 V C 0.163 176.296 176.094 0.065 0.000 1.038 136 V CA -0.493 61.843 62.300 0.059 0.000 0.887 136 V CB 2.123 33.971 31.823 0.041 0.000 0.991 136 V HN 0.471 nan 8.190 nan 0.000 0.434 137 I N 3.996 124.580 120.570 0.024 0.000 2.291 137 I HA 0.160 4.330 4.170 0.000 0.000 0.292 137 I C 1.457 177.608 176.117 0.057 0.000 1.064 137 I CA 0.123 61.451 61.300 0.047 0.000 1.269 137 I CB 1.536 39.538 38.000 0.003 0.000 1.418 137 I HN 0.868 nan 8.210 nan 0.000 0.485 138 S N 4.994 120.755 115.700 0.102 0.000 2.371 138 S HA 0.058 4.528 4.470 0.000 0.000 0.221 138 S C 0.798 175.461 174.600 0.106 0.000 1.036 138 S CA 0.366 58.619 58.200 0.089 0.000 0.965 138 S CB 0.210 63.452 63.200 0.070 0.000 0.845 138 S HN 0.657 nan 8.310 nan 0.000 0.475 139 Q N 1.433 121.350 119.800 0.194 0.000 3.147 139 Q HA 0.385 4.725 4.340 0.000 0.000 0.224 139 Q C -1.744 174.375 176.000 0.199 0.000 0.901 139 Q CA -0.157 55.765 55.803 0.199 0.000 0.729 139 Q CB 2.025 30.902 28.738 0.231 0.000 1.363 139 Q HN 0.258 nan 8.270 nan 0.000 0.467 140 V N 3.609 123.586 119.914 0.106 0.000 2.427 140 V HA 0.427 4.547 4.120 0.000 0.000 0.268 140 V C 0.356 176.493 176.094 0.071 0.000 1.046 140 V CA 0.046 62.384 62.300 0.063 0.000 0.970 140 V CB 0.241 32.081 31.823 0.029 0.000 1.001 140 V HN 0.584 nan 8.190 nan 0.000 0.476 141 R N 3.874 124.423 120.500 0.081 0.000 2.680 141 R HA 0.700 5.040 4.340 0.000 0.000 0.269 141 R C -1.715 174.651 176.300 0.110 0.000 1.026 141 R CA -1.105 55.054 56.100 0.099 0.000 0.889 141 R CB 1.601 31.987 30.300 0.143 0.000 1.241 141 R HN 0.437 nan 8.270 nan 0.000 0.463 142 L N 2.004 123.302 121.223 0.124 0.000 2.371 142 L HA 0.287 4.627 4.340 0.000 0.000 0.272 142 L C 0.141 177.239 176.870 0.379 0.000 1.124 142 L CA -0.073 54.870 54.840 0.172 0.000 0.816 142 L CB 1.035 43.102 42.059 0.013 0.000 1.129 142 L HN 0.824 nan 8.230 nan 0.000 0.448 143 L N 3.336 124.774 121.223 0.357 0.000 2.577 143 L HA 0.286 4.626 4.340 0.000 0.000 0.225 143 L C 0.147 177.252 176.870 0.392 0.000 1.053 143 L CA -0.178 54.854 54.840 0.319 0.000 0.866 143 L CB 0.125 42.291 42.059 0.180 0.000 1.132 143 L HN 0.608 nan 8.230 nan 0.000 0.486 144 H N 0.453 119.717 119.070 0.322 0.000 3.046 144 H HA 0.367 4.923 4.556 0.000 0.000 0.363 144 H C -1.771 173.737 175.328 0.301 0.000 1.203 144 H CA -0.596 55.627 56.048 0.292 0.000 1.169 144 H CB 2.821 32.657 29.762 0.123 0.000 1.851 144 H HN -0.160 nan 8.280 nan 0.000 0.546 145 K N 3.242 123.419 120.400 -0.372 0.000 2.525 145 K HA 0.693 5.013 4.320 0.000 0.000 0.254 145 K C -2.263 174.079 176.600 -0.430 0.000 0.934 145 K CA -0.513 55.609 56.287 -0.275 0.000 0.802 145 K CB 2.216 34.687 32.500 -0.048 0.000 1.295 145 K HN 0.612 nan 8.250 nan 0.000 0.433 146 A N 2.015 124.689 122.820 -0.244 0.000 2.572 146 A HA 0.891 5.211 4.320 0.000 0.000 0.295 146 A C -0.301 177.285 177.584 0.004 0.000 1.072 146 A CA -0.194 51.793 52.037 -0.083 0.000 0.691 146 A CB 1.503 20.521 19.000 0.031 0.000 1.291 146 A HN 1.305 nan 8.150 nan 0.000 0.404 147 G N -0.541 108.277 108.800 0.030 0.000 2.663 147 G HA2 0.615 4.575 3.960 0.000 0.000 0.686 147 G HA3 0.615 4.575 3.960 0.000 0.000 0.686 147 G C 1.021 175.926 174.900 0.009 0.000 1.288 147 G CA 0.595 45.716 45.100 0.035 0.000 0.836 147 G HN 3.143 nan 8.290 nan 0.000 0.584 148 G N -0.778 108.021 108.800 -0.002 0.000 2.781 148 G HA2 0.085 4.045 3.960 0.000 0.000 0.683 148 G HA3 0.085 4.045 3.960 0.000 0.000 0.683 148 G C 0.680 175.574 174.900 -0.010 0.000 1.390 148 G CA 0.603 45.694 45.100 -0.015 0.000 0.850 148 G HN 1.385 nan 8.290 nan 0.000 0.557 149 K N 0.101 120.492 120.400 -0.015 0.000 2.211 149 K HA -0.045 4.275 4.320 0.000 0.000 0.203 149 K C 2.847 179.449 176.600 0.002 0.000 1.050 149 K CA 1.683 57.965 56.287 -0.009 0.000 0.945 149 K CB -0.179 32.313 32.500 -0.013 0.000 0.732 149 K HN 0.733 nan 8.250 nan 0.000 0.451 150 S N 0.187 115.889 115.700 0.002 0.000 2.547 150 S HA 0.048 4.518 4.470 0.000 0.000 0.235 150 S C 1.187 175.809 174.600 0.038 0.000 0.980 150 S CA 0.227 58.437 58.200 0.016 0.000 0.941 150 S CB -0.532 62.671 63.200 0.005 0.000 0.763 150 S HN 0.478 nan 8.310 nan 0.000 0.532 151 G N 1.171 109.989 108.800 0.031 0.000 2.598 151 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 151 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 151 G C -0.517 174.420 174.900 0.061 0.000 1.302 151 G CA 0.005 45.131 45.100 0.043 0.000 0.903 151 G HN 0.665 nan 8.290 nan 0.000 0.575 152 E N -0.854 119.391 120.200 0.075 0.000 2.331 152 E HA 0.519 4.869 4.350 0.000 0.000 0.272 152 E C -0.765 175.927 176.600 0.153 0.000 1.036 152 E CA -0.664 55.789 56.400 0.089 0.000 0.864 152 E CB 0.716 30.485 29.700 0.114 0.000 1.035 152 E HN 0.659 nan 8.360 nan 0.000 0.408 153 W N 4.176 125.433 121.300 -0.072 0.000 2.998 153 W HA 0.485 5.145 4.660 0.000 0.000 0.335 153 W C -1.376 175.161 176.519 0.030 0.000 1.110 153 W CA -0.796 56.532 57.345 -0.028 0.000 1.230 153 W CB 1.302 30.730 29.460 -0.052 0.000 1.405 153 W HN 0.441 nan 8.180 nan 0.000 0.493 154 R N 4.371 124.384 120.500 -0.812 0.000 2.651 154 R HA 0.407 4.747 4.340 0.000 0.000 0.278 154 R C -0.846 174.715 176.300 -1.231 0.000 1.010 154 R CA -1.065 54.635 56.100 -0.666 0.000 0.896 154 R CB 1.878 32.059 30.300 -0.199 0.000 1.211 154 R HN 0.715 nan 8.270 nan 0.000 0.456 155 R N 2.912 122.875 120.500 -0.895 0.000 2.442 155 R HA 0.057 4.397 4.340 0.000 0.000 0.291 155 R C -0.297 175.831 176.300 -0.287 0.000 1.069 155 R CA -0.081 55.687 56.100 -0.553 0.000 1.022 155 R CB 0.714 30.959 30.300 -0.091 0.000 0.976 155 R HN 0.536 nan 8.270 nan 0.000 0.443 156 E N 0.000 120.076 120.200 -0.207 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 156 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440