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 3oh7_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.293 177.300 -0.012 0.000 1.155 12 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 12 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 13 K N -0.037 120.357 120.400 -0.011 0.000 9.075 13 K HA -0.177 4.143 4.320 0.000 0.000 0.427 13 K C 1.455 178.048 176.600 -0.011 0.000 0.528 13 K CA 2.473 58.755 56.287 -0.010 0.000 1.510 13 K CB -2.007 30.488 32.500 -0.008 0.000 0.798 13 K HN 0.335 nan 8.250 nan 0.000 1.089 14 G N 1.897 110.690 108.800 -0.012 0.000 2.894 14 G HA2 0.190 4.150 3.960 0.000 0.000 0.203 14 G HA3 0.190 4.150 3.960 0.000 0.000 0.203 14 G C 0.616 175.506 174.900 -0.017 0.000 1.173 14 G CA 0.965 46.057 45.100 -0.013 0.000 0.854 14 G HN 0.440 nan 8.290 nan 0.000 0.510 15 V N -4.338 115.566 119.914 -0.017 0.000 3.102 15 V HA 0.862 4.982 4.120 0.000 0.000 0.312 15 V C -0.463 175.621 176.094 -0.017 0.000 1.135 15 V CA -1.172 61.116 62.300 -0.020 0.000 1.022 15 V CB 2.051 33.860 31.823 -0.024 0.000 1.056 15 V HN -0.091 nan 8.190 nan 0.000 0.436 16 S N 0.903 116.592 115.700 -0.018 0.000 2.519 16 S HA 0.727 5.197 4.470 0.000 0.000 0.309 16 S C -0.699 173.891 174.600 -0.018 0.000 1.100 16 S CA -0.488 57.702 58.200 -0.016 0.000 1.059 16 S CB 1.614 64.805 63.200 -0.015 0.000 1.008 16 S HN 0.775 nan 8.310 nan 0.000 0.478 17 V N 4.489 124.393 119.914 -0.017 0.000 2.304 17 V HA 0.320 4.440 4.120 0.000 0.000 0.278 17 V C 0.061 176.145 176.094 -0.017 0.000 1.018 17 V CA -0.616 61.674 62.300 -0.018 0.000 0.814 17 V CB 0.997 32.808 31.823 -0.019 0.000 1.021 17 V HN 0.802 nan 8.190 nan 0.000 0.440 18 E N 3.167 123.358 120.200 -0.016 0.000 2.318 18 E HA 0.618 4.968 4.350 0.000 0.000 0.265 18 E C -1.090 175.501 176.600 -0.016 0.000 1.069 18 E CA -0.622 55.769 56.400 -0.015 0.000 0.893 18 E CB 2.710 32.402 29.700 -0.013 0.000 1.076 18 E HN 0.346 nan 8.360 nan 0.000 0.414 19 V N 1.229 121.133 119.914 -0.016 0.000 2.525 19 V HA 0.513 4.633 4.120 0.000 0.000 0.299 19 V C -0.296 175.789 176.094 -0.015 0.000 1.034 19 V CA -0.544 61.745 62.300 -0.017 0.000 0.863 19 V CB 1.391 33.201 31.823 -0.021 0.000 0.999 19 V HN 0.814 nan 8.190 nan 0.000 0.423 20 A N 6.062 128.874 122.820 -0.014 0.000 2.309 20 A HA 0.953 5.273 4.320 0.000 0.000 0.317 20 A C -1.790 175.787 177.584 -0.012 0.000 1.134 20 A CA -1.706 50.324 52.037 -0.012 0.000 0.866 20 A CB 0.908 19.902 19.000 -0.010 0.000 1.329 20 A HN 0.599 nan 8.150 nan 0.000 0.477 21 P HA -0.234 nan 4.420 nan 0.000 0.215 21 P C 1.017 178.311 177.300 -0.009 0.000 0.896 21 P CA 2.635 65.729 63.100 -0.009 0.000 1.030 21 P CB 0.030 31.726 31.700 -0.006 0.000 0.731 22 G N -1.416 107.380 108.800 -0.007 0.000 4.222 22 G HA2 0.263 4.223 3.960 0.000 0.000 0.301 22 G HA3 0.263 4.223 3.960 0.000 0.000 0.301 22 G C -0.105 174.790 174.900 -0.007 0.000 1.171 22 G CA -0.309 44.787 45.100 -0.006 0.000 0.937 22 G HN 0.224 nan 8.290 nan 0.000 0.557 23 R N -0.774 119.720 120.500 -0.010 0.000 2.774 23 R HA 0.725 5.065 4.340 0.000 0.000 0.272 23 R C -1.975 174.317 176.300 -0.013 0.000 1.000 23 R CA -0.850 55.244 56.100 -0.010 0.000 0.906 23 R CB 2.359 32.654 30.300 -0.008 0.000 1.227 23 R HN -0.074 nan 8.270 nan 0.000 0.468 24 V N 1.875 121.781 119.914 -0.014 0.000 2.569 24 V HA 0.318 4.438 4.120 0.000 0.000 0.301 24 V C -0.803 175.282 176.094 -0.015 0.000 1.044 24 V CA -0.927 61.364 62.300 -0.016 0.000 0.874 24 V CB 2.142 33.954 31.823 -0.019 0.000 1.002 24 V HN 0.625 nan 8.190 nan 0.000 0.424 25 K N 3.667 124.058 120.400 -0.015 0.000 2.263 25 K HA 0.679 4.999 4.320 0.000 0.000 0.272 25 K C -0.982 175.607 176.600 -0.017 0.000 1.033 25 K CA -0.463 55.815 56.287 -0.015 0.000 0.884 25 K CB 2.029 34.521 32.500 -0.013 0.000 1.107 25 K HN 0.432 nan 8.250 nan 0.000 0.460 26 V N 4.666 124.568 119.914 -0.019 0.000 2.334 26 V HA 0.236 4.356 4.120 0.000 0.000 0.281 26 V C -0.622 175.457 176.094 -0.025 0.000 1.016 26 V CA -0.852 61.435 62.300 -0.022 0.000 0.832 26 V CB 0.976 32.784 31.823 -0.025 0.000 0.999 26 V HN 0.667 nan 8.190 nan 0.000 0.439 27 K N 3.864 124.250 120.400 -0.023 0.000 2.274 27 K HA 0.836 5.156 4.320 0.000 0.000 0.262 27 K C 0.179 176.764 176.600 -0.026 0.000 0.961 27 K CA -0.513 55.760 56.287 -0.023 0.000 0.833 27 K CB 2.424 34.913 32.500 -0.018 0.000 1.102 27 K HN 0.741 nan 8.250 nan 0.000 0.436 28 G N 1.413 110.194 108.800 -0.032 0.000 3.022 28 G HA2 0.377 4.337 3.960 0.000 0.000 0.284 28 G HA3 0.377 4.337 3.960 0.000 0.000 0.284 28 G C -2.412 172.469 174.900 -0.032 0.000 1.375 28 G CA -1.366 43.713 45.100 -0.035 0.000 0.902 28 G HN 0.251 nan 8.290 nan 0.000 0.538 29 P HA 0.128 nan 4.420 nan 0.000 0.251 29 P C 0.667 177.951 177.300 -0.027 0.000 1.251 29 P CA 0.739 63.825 63.100 -0.023 0.000 0.763 29 P CB 0.254 31.943 31.700 -0.019 0.000 1.067 30 K N -1.992 118.382 120.400 -0.043 0.000 2.502 30 K HA 0.439 4.759 4.320 0.000 0.000 0.211 30 K C 1.054 177.631 176.600 -0.038 0.000 1.259 30 K CA 0.475 56.731 56.287 -0.051 0.000 0.983 30 K CB 1.237 33.667 32.500 -0.116 0.000 1.054 30 K HN 0.186 nan 8.250 nan 0.000 0.572 31 G N 1.270 110.049 108.800 -0.035 0.000 2.359 31 G HA2 -0.065 3.895 3.960 0.000 0.000 0.303 31 G HA3 -0.065 3.895 3.960 0.000 0.000 0.303 31 G C -1.812 173.071 174.900 -0.029 0.000 1.293 31 G CA -0.867 44.217 45.100 -0.026 0.000 0.964 31 G HN -0.010 nan 8.290 nan 0.000 0.531 32 E N -0.965 119.222 120.200 -0.022 0.000 2.248 32 E HA 0.724 5.074 4.350 0.000 0.000 0.272 32 E C -0.441 176.145 176.600 -0.023 0.000 1.008 32 E CA -0.822 55.565 56.400 -0.022 0.000 0.856 32 E CB 1.095 30.785 29.700 -0.016 0.000 1.120 32 E HN 0.422 nan 8.360 nan 0.000 0.397 33 L N 3.799 125.008 121.223 -0.023 0.000 2.492 33 L HA 0.280 4.620 4.340 0.000 0.000 0.258 33 L C -0.377 176.483 176.870 -0.017 0.000 1.028 33 L CA -0.624 54.203 54.840 -0.021 0.000 0.900 33 L CB 1.432 43.475 42.059 -0.027 0.000 1.191 33 L HN 0.554 nan 8.230 nan 0.000 0.459 34 E N 2.143 122.335 120.200 -0.013 0.000 2.465 34 E HA 0.097 4.447 4.350 0.000 0.000 0.260 34 E C -0.754 175.840 176.600 -0.010 0.000 0.980 34 E CA 0.271 56.665 56.400 -0.011 0.000 0.927 34 E CB 1.880 31.575 29.700 -0.009 0.000 0.934 34 E HN 0.190 nan 8.360 nan 0.000 0.459 35 V N 6.832 126.740 119.914 -0.010 0.000 2.349 35 V HA 0.191 4.311 4.120 0.000 0.000 0.284 35 V C -2.160 173.930 176.094 -0.007 0.000 1.014 35 V CA -1.877 60.418 62.300 -0.009 0.000 0.826 35 V CB 1.419 33.236 31.823 -0.011 0.000 1.009 35 V HN 0.540 nan 8.190 nan 0.000 0.431 36 P HA 0.094 nan 4.420 nan 0.000 0.260 36 P C -0.665 176.635 177.300 -0.001 0.000 1.185 36 P CA 0.501 63.601 63.100 -0.001 0.000 0.763 36 P CB 0.979 32.680 31.700 0.002 0.000 0.776 37 V N 2.425 122.338 119.914 -0.002 0.000 2.808 37 V HA 0.222 4.342 4.120 0.000 0.000 0.308 37 V C 0.415 176.508 176.094 -0.001 0.000 1.099 37 V CA -0.830 61.467 62.300 -0.004 0.000 0.920 37 V CB 2.083 33.898 31.823 -0.013 0.000 1.014 37 V HN 0.590 nan 8.190 nan 0.000 0.425 38 S N 4.703 120.406 115.700 0.004 0.000 2.552 38 S HA 0.151 4.621 4.470 0.000 0.000 0.289 38 S C -1.214 173.388 174.600 0.003 0.000 1.304 38 S CA -0.393 57.814 58.200 0.012 0.000 1.063 38 S CB 0.966 64.183 63.200 0.029 0.000 0.848 38 S HN 0.634 nan 8.310 nan 0.000 0.499 39 P HA -0.072 nan 4.420 nan 0.000 0.218 39 P C -0.107 177.192 177.300 -0.001 0.000 1.146 39 P CA 0.923 64.025 63.100 0.003 0.000 0.813 39 P CB 0.048 31.754 31.700 0.011 0.000 0.778 40 E N -0.226 119.981 120.200 0.012 0.000 1.795 40 E HA 0.101 4.451 4.350 0.000 0.000 0.261 40 E C 0.633 177.197 176.600 -0.059 0.000 1.238 40 E CA 0.518 56.914 56.400 -0.006 0.000 1.001 40 E CB 0.084 29.823 29.700 0.065 0.000 1.065 40 E HN 0.080 nan 8.360 nan 0.000 0.418 41 M N -0.141 119.417 119.600 -0.071 0.000 3.873 41 M HA -0.074 4.406 4.480 0.000 0.000 0.540 41 M C 0.124 176.376 176.300 -0.080 0.000 1.744 41 M CA -0.110 55.130 55.300 -0.099 0.000 0.907 41 M CB -0.540 31.985 32.600 -0.126 0.000 2.282 41 M HN 0.426 nan 8.290 nan 0.000 0.854 42 R N 1.518 121.984 120.500 -0.057 0.000 2.955 42 R HA -0.110 4.230 4.340 0.000 0.000 0.239 42 R C -0.276 175.991 176.300 -0.056 0.000 0.848 42 R CA 0.889 56.961 56.100 -0.047 0.000 0.586 42 R CB -1.186 29.091 30.300 -0.038 0.000 1.098 42 R HN 0.359 nan 8.270 nan 0.000 0.499 43 V N 0.242 120.117 119.914 -0.064 0.000 2.217 43 V HA 0.414 4.534 4.120 0.000 0.000 0.264 43 V C 0.901 176.961 176.094 -0.057 0.000 1.107 43 V CA -0.777 61.478 62.300 -0.075 0.000 0.913 43 V CB 1.110 32.868 31.823 -0.109 0.000 1.153 43 V HN 0.126 nan 8.190 nan 0.000 0.469 44 V N 3.838 123.725 119.914 -0.045 0.000 4.089 44 V HA 0.327 4.447 4.120 0.000 0.000 0.267 44 V C 0.750 176.825 176.094 -0.032 0.000 0.997 44 V CA -0.533 61.747 62.300 -0.034 0.000 0.788 44 V CB 1.122 32.928 31.823 -0.028 0.000 1.175 44 V HN 0.528 nan 8.190 nan 0.000 0.383 45 V N 1.798 121.697 119.914 -0.025 0.000 2.334 45 V HA 0.277 4.397 4.120 0.000 0.000 0.267 45 V C -0.137 175.945 176.094 -0.019 0.000 1.040 45 V CA -0.312 61.975 62.300 -0.021 0.000 0.866 45 V CB 0.744 32.556 31.823 -0.018 0.000 1.019 45 V HN 0.865 nan 8.190 nan 0.000 0.468 46 E N 5.807 125.995 120.200 -0.019 0.000 2.561 46 E HA 0.576 4.926 4.350 0.000 0.000 0.225 46 E C -0.151 176.442 176.600 -0.012 0.000 1.035 46 E CA -0.270 56.120 56.400 -0.016 0.000 0.904 46 E CB 0.962 30.651 29.700 -0.018 0.000 1.291 46 E HN 0.831 nan 8.360 nan 0.000 0.444 47 E N -0.418 119.776 120.200 -0.011 0.000 6.048 47 E HA -0.085 4.265 4.350 0.000 0.000 0.552 47 E C 0.237 176.831 176.600 -0.009 0.000 1.388 47 E CA 0.045 56.440 56.400 -0.008 0.000 3.045 47 E CB -1.295 28.401 29.700 -0.007 0.000 0.790 47 E HN 0.435 nan 8.360 nan 0.000 0.264 48 G N 0.504 109.299 108.800 -0.007 0.000 3.262 48 G HA2 0.333 4.293 3.960 0.000 0.000 0.222 48 G HA3 0.333 4.293 3.960 0.000 0.000 0.222 48 G C 0.180 175.075 174.900 -0.008 0.000 1.269 48 G CA 1.065 46.161 45.100 -0.007 0.000 1.032 48 G HN 0.622 nan 8.290 nan 0.000 0.502 49 V N -4.338 115.570 119.914 -0.009 0.000 3.232 49 V HA 0.734 4.854 4.120 0.000 0.000 0.303 49 V C -0.852 175.234 176.094 -0.012 0.000 1.311 49 V CA -1.199 61.096 62.300 -0.009 0.000 1.061 49 V CB 1.963 33.782 31.823 -0.007 0.000 1.085 49 V HN -0.111 nan 8.190 nan 0.000 0.447 50 V N 1.886 121.792 119.914 -0.014 0.000 2.483 50 V HA 0.712 4.832 4.120 0.000 0.000 0.295 50 V C 0.114 176.197 176.094 -0.019 0.000 1.035 50 V CA -0.482 61.807 62.300 -0.018 0.000 0.896 50 V CB 1.440 33.251 31.823 -0.021 0.000 0.986 50 V HN 1.056 nan 8.190 nan 0.000 0.447 51 R N 2.409 122.893 120.500 -0.027 0.000 2.854 51 R HA 0.864 5.204 4.340 0.000 0.000 0.271 51 R C -1.935 174.328 176.300 -0.063 0.000 0.994 51 R CA -0.544 55.536 56.100 -0.032 0.000 0.945 51 R CB 2.412 32.699 30.300 -0.022 0.000 1.194 51 R HN 0.524 nan 8.270 nan 0.000 0.476 52 V N 2.437 122.292 119.914 -0.098 0.000 2.588 52 V HA 0.367 4.487 4.120 0.000 0.000 0.304 52 V C -0.235 175.661 176.094 -0.330 0.000 1.042 52 V CA -0.798 61.382 62.300 -0.200 0.000 0.877 52 V CB 1.718 33.402 31.823 -0.231 0.000 0.996 52 V HN 0.729 nan 8.190 nan 0.000 0.425 53 E N 3.371 123.397 120.200 -0.290 0.000 2.254 53 E HA 0.728 5.078 4.350 0.000 0.000 0.258 53 E C -0.535 175.887 176.600 -0.297 0.000 1.033 53 E CA -0.715 55.544 56.400 -0.235 0.000 0.893 53 E CB 2.360 31.986 29.700 -0.123 0.000 1.204 53 E HN 0.787 nan 8.360 nan 0.000 0.425 54 R N -0.603 119.830 120.500 -0.111 0.000 2.629 54 R HA 0.379 4.719 4.340 0.000 0.000 0.266 54 R C -2.557 173.690 176.300 -0.087 0.000 1.051 54 R CA -1.148 54.902 56.100 -0.083 0.000 0.895 54 R CB 1.472 31.852 30.300 0.133 0.000 1.246 54 R HN 0.131 nan 8.270 nan 0.000 0.459 55 P HA 0.079 nan 4.420 nan 0.000 0.257 55 P C -0.490 176.781 177.300 -0.048 0.000 1.241 55 P CA 0.287 63.306 63.100 -0.135 0.000 0.816 55 P CB 0.624 32.203 31.700 -0.202 0.000 1.150 56 S N -1.544 114.150 115.700 -0.010 0.000 2.757 56 S HA 0.399 4.869 4.470 0.000 0.000 0.285 56 S C -0.963 173.700 174.600 0.105 0.000 1.196 56 S CA -0.683 57.572 58.200 0.093 0.000 0.856 56 S CB 0.775 64.112 63.200 0.229 0.000 1.212 56 S HN -0.226 nan 8.310 nan 0.000 0.516 57 D N 0.912 121.370 120.400 0.098 0.000 2.804 57 D HA 0.283 4.923 4.640 0.000 0.000 0.308 57 D C -0.689 175.653 176.300 0.069 0.000 1.371 57 D CA -0.090 53.954 54.000 0.073 0.000 0.823 57 D CB 0.538 41.360 40.800 0.037 0.000 1.126 57 D HN 0.516 nan 8.370 nan 0.000 0.467 58 E N 0.467 120.729 120.200 0.103 0.000 2.366 58 E HA 0.176 4.526 4.350 0.000 0.000 0.266 58 E C 1.153 177.768 176.600 0.025 0.000 1.051 58 E CA -0.348 56.072 56.400 0.034 0.000 0.884 58 E CB 1.883 31.561 29.700 -0.036 0.000 1.006 58 E HN -0.053 nan 8.360 nan 0.000 0.417 59 R N 2.090 122.584 120.500 -0.009 0.000 2.094 59 R HA -0.204 4.136 4.340 0.000 0.000 0.239 59 R C 2.004 178.302 176.300 -0.004 0.000 1.137 59 R CA 1.888 57.985 56.100 -0.005 0.000 0.943 59 R CB 0.025 30.315 30.300 -0.015 0.000 0.850 59 R HN 0.477 nan 8.270 nan 0.000 0.433 60 R N -1.605 118.863 120.500 -0.053 0.000 2.139 60 R HA -0.178 4.162 4.340 0.000 0.000 0.243 60 R C 2.084 178.398 176.300 0.022 0.000 1.145 60 R CA 1.947 58.010 56.100 -0.061 0.000 0.976 60 R CB -0.488 29.718 30.300 -0.156 0.000 0.866 60 R HN 0.557 nan 8.270 nan 0.000 0.449 61 H N 0.230 119.316 119.070 0.026 0.000 2.355 61 H HA 0.100 4.656 4.556 0.000 0.000 0.303 61 H C 1.894 177.259 175.328 0.062 0.000 1.061 61 H CA 0.474 56.549 56.048 0.045 0.000 1.368 61 H CB 0.280 30.067 29.762 0.042 0.000 1.412 61 H HN 0.052 nan 8.280 nan 0.000 0.523 62 K N 0.483 120.976 120.400 0.155 0.000 2.127 62 K HA -0.157 4.163 4.320 0.000 0.000 0.208 62 K C 2.310 178.943 176.600 0.054 0.000 1.047 62 K CA 1.661 57.980 56.287 0.053 0.000 0.927 62 K CB -0.067 32.438 32.500 0.009 0.000 0.716 62 K HN 0.122 nan 8.250 nan 0.000 0.450 63 S N 1.165 116.907 115.700 0.068 0.000 2.357 63 S HA -0.040 4.430 4.470 0.000 0.000 0.221 63 S C 1.967 176.616 174.600 0.081 0.000 1.031 63 S CA 0.861 59.093 58.200 0.054 0.000 0.982 63 S CB -0.132 63.089 63.200 0.036 0.000 0.853 63 S HN 0.172 nan 8.310 nan 0.000 0.458 64 L N 0.789 122.081 121.223 0.115 0.000 1.988 64 L HA -0.058 4.282 4.340 0.000 0.000 0.207 64 L C 1.352 178.306 176.870 0.139 0.000 1.071 64 L CA 0.827 55.735 54.840 0.114 0.000 0.744 64 L CB -0.819 41.316 42.059 0.128 0.000 0.893 64 L HN 0.370 nan 8.230 nan 0.000 0.433 65 H N 0.588 119.677 119.070 0.033 0.000 3.214 65 H HA 0.069 4.625 4.556 0.000 0.000 0.291 65 H C 0.848 176.185 175.328 0.015 0.000 0.926 65 H CA 0.773 56.829 56.048 0.013 0.000 1.409 65 H CB 0.399 30.166 29.762 0.009 0.000 1.406 65 H HN 0.437 nan 8.280 nan 0.000 0.561 66 G N 4.070 113.097 108.800 0.378 0.000 2.850 66 G HA2 -0.336 3.624 3.960 0.000 0.000 0.207 66 G HA3 -0.336 3.624 3.960 0.000 0.000 0.207 66 G C 1.246 176.205 174.900 0.098 0.000 1.302 66 G CA 0.284 45.493 45.100 0.183 0.000 0.832 66 G HN 0.672 nan 8.290 nan 0.000 0.543 67 L N 1.816 123.087 121.223 0.080 0.000 2.021 67 L HA 0.033 4.373 4.340 0.000 0.000 0.215 67 L C 2.773 179.670 176.870 0.045 0.000 1.074 67 L CA 3.907 58.778 54.840 0.052 0.000 0.760 67 L CB -1.005 41.082 42.059 0.047 0.000 0.889 67 L HN 0.528 nan 8.230 nan 0.000 0.433 68 T N -1.262 113.323 114.554 0.051 0.000 2.770 68 T HA -0.095 4.255 4.350 0.000 0.000 0.258 68 T C 1.895 176.606 174.700 0.018 0.000 1.039 68 T CA 0.998 63.111 62.100 0.022 0.000 1.143 68 T CB -0.314 68.552 68.868 -0.003 0.000 0.866 68 T HN 0.262 nan 8.240 nan 0.000 0.428 69 R N 0.579 121.105 120.500 0.043 0.000 2.227 69 R HA -0.228 4.112 4.340 0.000 0.000 0.246 69 R C 2.538 178.857 176.300 0.031 0.000 1.119 69 R CA 2.514 58.644 56.100 0.050 0.000 0.930 69 R CB -0.941 29.434 30.300 0.126 0.000 0.912 69 R HN 0.373 nan 8.270 nan 0.000 0.435 70 T N 0.887 115.463 114.554 0.037 0.000 2.559 70 T HA -0.112 4.238 4.350 0.000 0.000 0.251 70 T C 1.658 176.366 174.700 0.013 0.000 1.122 70 T CA 0.948 63.062 62.100 0.024 0.000 1.231 70 T CB -0.454 68.429 68.868 0.025 0.000 0.881 70 T HN 0.040 nan 8.240 nan 0.000 0.397 71 L N 1.288 122.519 121.223 0.013 0.000 2.239 71 L HA -0.258 4.082 4.340 0.000 0.000 0.242 71 L C 2.353 179.222 176.870 -0.001 0.000 1.130 71 L CA 1.814 56.657 54.840 0.006 0.000 0.852 71 L CB -1.409 40.654 42.059 0.007 0.000 0.959 71 L HN 0.355 nan 8.230 nan 0.000 0.447 72 I N -1.299 119.269 120.570 -0.004 0.000 2.091 72 I HA -0.409 3.761 4.170 0.000 0.000 0.240 72 I C 2.623 178.733 176.117 -0.011 0.000 1.046 72 I CA 2.087 63.381 61.300 -0.010 0.000 1.306 72 I CB -1.677 36.315 38.000 -0.014 0.000 1.018 72 I HN 0.447 nan 8.210 nan 0.000 0.404 73 A N 1.706 124.523 122.820 -0.006 0.000 1.869 73 A HA -0.276 4.044 4.320 0.000 0.000 0.218 73 A C 2.046 179.624 177.584 -0.011 0.000 1.203 73 A CA 2.452 54.485 52.037 -0.006 0.000 0.638 73 A CB -1.178 17.823 19.000 0.001 0.000 0.831 73 A HN 0.606 nan 8.150 nan 0.000 0.450 74 N N 0.233 118.929 118.700 -0.008 0.000 2.272 74 N HA -0.132 4.608 4.740 0.000 0.000 0.185 74 N C 1.826 177.322 175.510 -0.023 0.000 1.014 74 N CA 1.298 54.341 53.050 -0.012 0.000 0.870 74 N CB -0.305 38.179 38.487 -0.004 0.000 0.975 74 N HN 0.569 nan 8.380 nan 0.000 0.433 75 A N 1.119 123.926 122.820 -0.022 0.000 1.929 75 A HA 0.006 4.326 4.320 0.000 0.000 0.216 75 A C 2.533 180.095 177.584 -0.037 0.000 1.176 75 A CA 0.667 52.687 52.037 -0.029 0.000 0.628 75 A CB -0.540 18.446 19.000 -0.023 0.000 0.816 75 A HN 0.049 nan 8.150 nan 0.000 0.444 76 V N 0.788 120.683 119.914 -0.032 0.000 2.222 76 V HA -0.319 3.801 4.120 0.000 0.000 0.240 76 V C 2.344 178.410 176.094 -0.047 0.000 1.040 76 V CA 2.407 64.686 62.300 -0.035 0.000 0.988 76 V CB -0.882 30.926 31.823 -0.025 0.000 0.633 76 V HN 0.613 nan 8.190 nan 0.000 0.452 77 K N 0.512 120.887 120.400 -0.041 0.000 2.259 77 K HA -0.233 4.087 4.320 0.000 0.000 0.206 77 K C 2.066 178.616 176.600 -0.084 0.000 1.044 77 K CA 1.531 57.788 56.287 -0.050 0.000 0.931 77 K CB -0.869 31.612 32.500 -0.032 0.000 0.726 77 K HN 0.603 nan 8.250 nan 0.000 0.467 78 G N 1.718 110.468 108.800 -0.082 0.000 2.587 78 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 78 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 78 G C 1.641 176.440 174.900 -0.168 0.000 1.240 78 G CA 1.690 46.721 45.100 -0.116 0.000 0.794 78 G HN 0.277 nan 8.290 nan 0.000 0.580 79 V N -1.826 118.015 119.914 -0.122 0.000 2.970 79 V HA 0.135 4.255 4.120 0.000 0.000 0.260 79 V C 1.697 177.720 176.094 -0.118 0.000 1.100 79 V CA 1.490 63.717 62.300 -0.121 0.000 1.122 79 V CB -0.335 31.442 31.823 -0.076 0.000 0.721 79 V HN 0.123 nan 8.190 nan 0.000 0.483 80 S N 1.548 117.186 115.700 -0.102 0.000 3.864 80 S HA 0.223 4.693 4.470 0.000 0.000 0.202 80 S C 0.036 174.574 174.600 -0.103 0.000 1.402 80 S CA -0.108 58.043 58.200 -0.081 0.000 1.072 80 S CB -1.350 61.817 63.200 -0.055 0.000 1.383 80 S HN 0.844 nan 8.310 nan 0.000 0.458 81 E N 0.354 120.463 120.200 -0.151 0.000 2.966 81 E HA -0.132 4.218 4.350 0.000 0.000 0.153 81 E C 0.122 176.605 176.600 -0.194 0.000 1.949 81 E CA 0.380 56.678 56.400 -0.170 0.000 0.672 81 E CB -1.366 28.312 29.700 -0.037 0.000 1.072 81 E HN 0.653 nan 8.360 nan 0.000 0.344 82 G N 0.878 109.400 108.800 -0.463 0.000 2.657 82 G HA2 0.477 4.437 3.960 0.000 0.000 0.303 82 G HA3 0.477 4.437 3.960 0.000 0.000 0.303 82 G C -1.127 173.502 174.900 -0.452 0.000 1.457 82 G CA -0.724 44.212 45.100 -0.274 0.000 0.982 82 G HN 0.172 nan 8.290 nan 0.000 0.583 83 Y N 1.013 121.305 120.300 -0.014 0.000 2.131 83 Y HA 0.821 5.371 4.550 0.000 0.000 0.086 83 Y C 1.169 177.058 175.900 -0.018 0.000 1.396 83 Y CA 0.309 58.395 58.100 -0.023 0.000 1.675 83 Y CB -0.152 38.288 38.460 -0.034 0.000 1.147 83 Y HN 1.811 nan 8.280 nan 0.000 0.206 84 S N 0.725 116.552 115.700 0.213 0.000 4.137 84 S HA 0.059 4.529 4.470 0.000 0.000 0.638 84 S C -0.951 173.674 174.600 0.043 0.000 1.326 84 S CA -0.094 58.163 58.200 0.095 0.000 1.554 84 S CB -1.308 61.952 63.200 0.101 0.000 0.328 84 S HN 1.662 nan 8.310 nan 0.000 1.695 85 K N 0.686 121.108 120.400 0.038 0.000 7.314 85 K HA -0.136 4.184 4.320 0.000 0.000 0.694 85 K C -0.698 175.885 176.600 -0.029 0.000 2.568 85 K CA 1.702 57.998 56.287 0.016 0.000 1.889 85 K CB -1.849 30.664 32.500 0.022 0.000 2.060 85 K HN 1.592 nan 8.250 nan 0.000 0.284 86 E N 4.550 124.727 120.200 -0.040 0.000 2.416 86 E HA 0.756 5.106 4.350 0.000 0.000 0.273 86 E C -0.558 175.998 176.600 -0.074 0.000 0.935 86 E CA -1.089 55.284 56.400 -0.045 0.000 0.784 86 E CB 1.685 31.378 29.700 -0.011 0.000 1.301 86 E HN 0.476 nan 8.360 nan 0.000 0.454 87 L N 0.764 121.954 121.223 -0.055 0.000 2.371 87 L HA 0.474 4.814 4.340 0.000 0.000 0.262 87 L C 0.053 176.929 176.870 0.011 0.000 1.006 87 L CA -0.972 53.839 54.840 -0.050 0.000 0.818 87 L CB 1.526 43.529 42.059 -0.094 0.000 1.354 87 L HN 0.395 nan 8.230 nan 0.000 0.415 88 L N 0.953 122.212 121.223 0.060 0.000 2.694 88 L HA 0.573 4.913 4.340 0.000 0.000 0.198 88 L C 0.157 177.084 176.870 0.096 0.000 1.903 88 L CA -0.073 54.810 54.840 0.073 0.000 2.945 88 L CB 0.515 42.620 42.059 0.077 0.000 2.882 88 L HN 0.740 nan 8.230 nan 0.000 0.702 89 I N -3.689 116.965 120.570 0.140 0.000 3.483 89 I HA 0.483 4.653 4.170 0.000 0.000 0.317 89 I C -1.573 174.679 176.117 0.225 0.000 1.373 89 I CA -1.057 60.359 61.300 0.194 0.000 1.238 89 I CB -0.009 38.088 38.000 0.161 0.000 1.085 89 I HN 0.325 nan 8.210 nan 0.000 0.387 90 K N 0.148 120.675 120.400 0.211 0.000 9.987 90 K HA 0.469 4.789 4.320 0.000 0.000 1.133 90 K C -0.118 176.462 176.600 -0.033 0.000 1.408 90 K CA 0.656 56.987 56.287 0.074 0.000 0.795 90 K CB -0.872 31.635 32.500 0.011 0.000 1.501 90 K HN 2.049 nan 8.250 nan 0.000 0.438 91 G N -0.160 108.531 108.800 -0.181 0.000 3.246 91 G HA2 0.039 3.999 3.960 0.000 0.000 0.196 91 G HA3 0.039 3.999 3.960 0.000 0.000 0.196 91 G C -0.165 174.532 174.900 -0.338 0.000 2.019 91 G CA 0.786 45.688 45.100 -0.330 0.000 1.385 91 G HN 0.842 nan 8.290 nan 0.000 0.484 92 I N -2.339 117.944 120.570 -0.479 0.000 3.216 92 I HA 0.594 4.764 4.170 0.000 0.000 0.265 92 I C 1.959 177.954 176.117 -0.202 0.000 0.732 92 I CA 0.462 61.599 61.300 -0.272 0.000 2.521 92 I CB -0.774 37.096 38.000 -0.217 0.000 1.258 92 I HN 0.828 nan 8.210 nan 0.000 0.453 93 G N 0.793 109.522 108.800 -0.118 0.000 2.689 93 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 93 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 93 G C -0.038 174.978 174.900 0.194 0.000 1.119 93 G CA 0.789 45.911 45.100 0.038 0.000 0.732 93 G HN 0.331 nan 8.290 nan 0.000 0.576 94 Y N 0.797 121.073 120.300 -0.039 0.000 2.425 94 Y HA 0.438 4.988 4.550 0.000 0.000 0.331 94 Y C 1.190 177.067 175.900 -0.038 0.000 1.157 94 Y CA -1.076 56.996 58.100 -0.048 0.000 1.372 94 Y CB 0.292 38.726 38.460 -0.043 0.000 1.253 94 Y HN 0.499 nan 8.280 nan 0.000 0.536 95 R N 0.563 121.119 120.500 0.093 0.000 3.110 95 R HA 0.826 5.166 4.340 0.000 0.000 0.287 95 R C -2.167 174.123 176.300 -0.016 0.000 0.969 95 R CA -1.019 55.101 56.100 0.033 0.000 0.828 95 R CB 0.494 30.812 30.300 0.030 0.000 1.354 95 R HN 0.609 nan 8.270 nan 0.000 0.524 96 A N 0.371 123.176 122.820 -0.026 0.000 2.485 96 A HA 0.784 5.104 4.320 0.000 0.000 0.292 96 A C -0.444 177.114 177.584 -0.043 0.000 1.147 96 A CA -0.961 51.044 52.037 -0.053 0.000 0.750 96 A CB 1.885 20.842 19.000 -0.071 0.000 1.331 96 A HN 0.722 nan 8.150 nan 0.000 0.419 97 R N 0.051 120.516 120.500 -0.058 0.000 2.549 97 R HA 0.147 4.487 4.340 0.000 0.000 0.399 97 R C -0.569 175.705 176.300 -0.043 0.000 0.964 97 R CA -0.557 55.517 56.100 -0.043 0.000 1.173 97 R CB 0.447 30.724 30.300 -0.039 0.000 1.535 97 R HN 0.731 nan 8.270 nan 0.000 0.551 98 L N 2.170 123.360 121.223 -0.056 0.000 4.173 98 L HA -0.190 4.150 4.340 0.000 0.000 0.475 98 L C -0.755 176.101 176.870 -0.024 0.000 1.115 98 L CA 0.690 55.508 54.840 -0.036 0.000 0.702 98 L CB -0.912 41.146 42.059 -0.002 0.000 1.615 98 L HN -0.091 nan 8.230 nan 0.000 0.803 99 V N 2.853 122.743 119.914 -0.040 0.000 2.370 99 V HA 0.581 4.701 4.120 0.000 0.000 0.257 99 V C 1.392 177.479 176.094 -0.012 0.000 1.064 99 V CA 0.696 62.981 62.300 -0.026 0.000 0.975 99 V CB -0.087 31.716 31.823 -0.034 0.000 1.067 99 V HN 1.162 nan 8.190 nan 0.000 0.485 100 G N 5.708 114.509 108.800 0.002 0.000 2.584 100 G HA2 -0.252 3.708 3.960 0.000 0.000 0.229 100 G HA3 -0.252 3.708 3.960 0.000 0.000 0.229 100 G C 0.591 175.511 174.900 0.033 0.000 1.320 100 G CA 0.244 45.352 45.100 0.014 0.000 0.891 100 G HN 0.555 nan 8.290 nan 0.000 0.573 101 R N 0.572 121.102 120.500 0.049 0.000 2.285 101 R HA 0.286 4.626 4.340 0.000 0.000 0.213 101 R C 1.770 178.160 176.300 0.150 0.000 1.068 101 R CA 1.123 57.277 56.100 0.089 0.000 1.004 101 R CB -0.400 29.949 30.300 0.081 0.000 0.873 101 R HN 0.879 nan 8.270 nan 0.000 0.467 102 A N 0.944 123.808 122.820 0.073 0.000 2.240 102 A HA 0.577 4.897 4.320 0.000 0.000 0.292 102 A C -0.135 177.378 177.584 -0.118 0.000 1.121 102 A CA -0.556 51.482 52.037 0.001 0.000 0.851 102 A CB 0.519 19.501 19.000 -0.030 0.000 1.167 102 A HN 0.281 nan 8.150 nan 0.000 0.503 103 L N -1.876 119.162 121.223 -0.308 0.000 2.359 103 L HA 0.832 5.172 4.340 0.000 0.000 0.256 103 L C -0.712 176.010 176.870 -0.247 0.000 1.026 103 L CA -0.559 54.104 54.840 -0.294 0.000 0.828 103 L CB 2.199 43.997 42.059 -0.435 0.000 1.406 103 L HN 0.764 nan 8.230 nan 0.000 0.413 104 E N 3.295 123.388 120.200 -0.178 0.000 2.621 104 E HA 0.268 4.618 4.350 0.000 0.000 0.263 104 E C -1.657 174.869 176.600 -0.123 0.000 1.033 104 E CA -0.750 55.566 56.400 -0.140 0.000 0.778 104 E CB 1.097 30.732 29.700 -0.109 0.000 1.426 104 E HN 0.622 nan 8.360 nan 0.000 0.394 105 L N 3.053 124.197 121.223 -0.132 0.000 2.360 105 L HA 0.282 4.622 4.340 0.000 0.000 0.276 105 L C 0.798 177.600 176.870 -0.114 0.000 1.121 105 L CA -0.172 54.593 54.840 -0.125 0.000 0.845 105 L CB -0.161 41.807 42.059 -0.151 0.000 1.143 105 L HN 0.505 nan 8.230 nan 0.000 0.452 106 T N 0.084 114.580 114.554 -0.098 0.000 2.753 106 T HA 0.534 4.884 4.350 0.000 0.000 0.297 106 T C 0.257 174.867 174.700 -0.150 0.000 0.981 106 T CA -0.571 61.482 62.100 -0.079 0.000 0.956 106 T CB 0.910 69.765 68.868 -0.021 0.000 0.936 106 T HN 0.573 nan 8.240 nan 0.000 0.463 107 V N 0.502 120.219 119.914 -0.327 0.000 2.724 107 V HA 0.746 4.866 4.120 0.000 0.000 0.341 107 V C 1.068 176.731 176.094 -0.718 0.000 1.254 107 V CA -0.138 61.663 62.300 -0.832 0.000 1.261 107 V CB -0.333 30.869 31.823 -1.035 0.000 1.445 107 V HN 1.397 nan 8.190 nan 0.000 0.652 108 G N 0.248 108.970 108.800 -0.129 0.000 2.175 108 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 108 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 108 G C -0.339 174.563 174.900 0.003 0.000 0.982 108 G CA 0.215 45.332 45.100 0.029 0.000 0.641 108 G HN 0.562 nan 8.290 nan 0.000 0.527 109 F N 1.483 121.450 119.950 0.028 0.000 2.384 109 F HA 0.586 5.113 4.527 0.000 0.000 0.338 109 F C 1.780 177.615 175.800 0.057 0.000 1.103 109 F CA -0.455 57.564 58.000 0.030 0.000 1.157 109 F CB 1.450 40.452 39.000 0.004 0.000 1.167 109 F HN -0.037 nan 8.300 nan 0.000 0.529 110 S N 0.098 115.963 115.700 0.275 0.000 2.488 110 S HA -0.193 4.277 4.470 0.000 0.000 0.246 110 S C 0.050 174.792 174.600 0.237 0.000 0.992 110 S CA 1.299 59.610 58.200 0.185 0.000 0.963 110 S CB -0.748 62.523 63.200 0.118 0.000 0.754 110 S HN 0.577 nan 8.310 nan 0.000 0.519 111 H N 0.381 119.522 119.070 0.117 0.000 3.017 111 H HA 0.354 4.910 4.556 0.000 0.000 0.340 111 H C -2.860 172.533 175.328 0.108 0.000 1.014 111 H CA -2.047 54.047 56.048 0.076 0.000 1.341 111 H CB 1.203 30.982 29.762 0.029 0.000 1.739 111 H HN -0.127 nan 8.280 nan 0.000 0.506 112 P HA 0.050 nan 4.420 nan 0.000 0.268 112 P C -0.581 176.622 177.300 -0.162 0.000 1.205 112 P CA -0.297 62.719 63.100 -0.140 0.000 0.771 112 P CB 1.171 32.770 31.700 -0.167 0.000 0.858 113 V N 4.245 124.125 119.914 -0.057 0.000 2.339 113 V HA 0.033 4.153 4.120 0.000 0.000 0.261 113 V C 0.657 176.696 176.094 -0.092 0.000 1.058 113 V CA -0.521 61.752 62.300 -0.045 0.000 0.897 113 V CB 0.990 32.829 31.823 0.026 0.000 1.052 113 V HN 0.273 nan 8.190 nan 0.000 0.480 114 V N 6.806 126.659 119.914 -0.101 0.000 2.352 114 V HA 0.106 4.226 4.120 0.000 0.000 0.253 114 V C 0.383 176.416 176.094 -0.102 0.000 1.083 114 V CA -0.044 62.192 62.300 -0.106 0.000 0.993 114 V CB 0.895 32.668 31.823 -0.084 0.000 1.111 114 V HN 0.598 nan 8.190 nan 0.000 0.490 115 V N 5.263 125.083 119.914 -0.156 0.000 2.488 115 V HA 0.180 4.300 4.120 0.000 0.000 0.277 115 V C 0.688 176.688 176.094 -0.156 0.000 1.046 115 V CA -0.367 61.837 62.300 -0.160 0.000 0.986 115 V CB 1.352 33.033 31.823 -0.237 0.000 0.989 115 V HN 0.927 nan 8.190 nan 0.000 0.475 116 E N 7.629 127.809 120.200 -0.032 0.000 2.408 116 E HA 0.202 4.552 4.350 0.000 0.000 0.259 116 E C -2.418 174.315 176.600 0.221 0.000 1.110 116 E CA -1.319 55.111 56.400 0.051 0.000 0.929 116 E CB 1.134 30.868 29.700 0.057 0.000 0.971 116 E HN 0.466 nan 8.360 nan 0.000 0.438 117 P HA 0.348 nan 4.420 nan 0.000 0.305 117 P C -2.692 174.700 177.300 0.153 0.000 1.387 117 P CA -1.927 61.432 63.100 0.431 0.000 0.903 117 P CB 1.414 33.347 31.700 0.388 0.000 0.979 118 P HA 0.256 nan 4.420 nan 0.000 0.281 118 P C -0.224 177.075 177.300 -0.002 0.000 1.249 118 P CA -0.450 62.671 63.100 0.035 0.000 0.810 118 P CB 1.168 32.883 31.700 0.026 0.000 1.008 119 E N 0.742 120.945 120.200 0.004 0.000 2.341 119 E HA 0.263 4.613 4.350 0.000 0.000 0.256 119 E C 0.755 177.347 176.600 -0.014 0.000 1.125 119 E CA 0.602 57.001 56.400 -0.003 0.000 0.939 119 E CB -0.987 28.715 29.700 0.004 0.000 0.991 119 E HN 0.789 nan 8.360 nan 0.000 0.458 120 G N 4.299 113.084 108.800 -0.025 0.000 2.318 120 G HA2 -0.140 3.820 3.960 0.000 0.000 0.172 120 G HA3 -0.140 3.820 3.960 0.000 0.000 0.172 120 G C 0.007 174.877 174.900 -0.050 0.000 1.002 120 G CA -0.288 44.795 45.100 -0.027 0.000 0.697 120 G HN 0.513 nan 8.290 nan 0.000 0.483 121 I N 1.917 122.429 120.570 -0.096 0.000 2.582 121 I HA 0.523 4.693 4.170 0.000 0.000 0.292 121 I C -0.463 175.481 176.117 -0.288 0.000 1.066 121 I CA -0.714 60.470 61.300 -0.194 0.000 1.053 121 I CB 2.469 40.311 38.000 -0.263 0.000 1.241 121 I HN 0.061 nan 8.210 nan 0.000 0.421 122 T N 4.342 118.712 114.554 -0.307 0.000 2.863 122 T HA 0.551 4.901 4.350 0.000 0.000 0.285 122 T C -0.667 173.821 174.700 -0.353 0.000 1.009 122 T CA -0.528 61.414 62.100 -0.264 0.000 0.989 122 T CB 1.388 70.189 68.868 -0.111 0.000 1.004 122 T HN 0.121 nan 8.240 nan 0.000 0.455 123 F N 2.096 122.027 119.950 -0.031 0.000 2.405 123 F HA 0.360 4.887 4.527 0.000 0.000 0.355 123 F C 0.892 176.664 175.800 -0.047 0.000 1.121 123 F CA -0.791 57.186 58.000 -0.038 0.000 1.112 123 F CB 1.109 40.090 39.000 -0.031 0.000 1.126 123 F HN 0.355 nan 8.300 nan 0.000 0.481 124 E N 3.761 124.034 120.200 0.123 0.000 2.133 124 E HA 0.345 4.695 4.350 0.000 0.000 0.274 124 E C -0.892 175.734 176.600 0.043 0.000 0.930 124 E CA -0.490 55.933 56.400 0.039 0.000 0.770 124 E CB 2.475 32.159 29.700 -0.027 0.000 1.104 124 E HN 0.252 nan 8.360 nan 0.000 0.403 125 V N 5.868 125.796 119.914 0.025 0.000 2.276 125 V HA 0.126 4.246 4.120 0.000 0.000 0.268 125 V C -1.276 174.818 176.094 -0.000 0.000 1.032 125 V CA -1.109 61.197 62.300 0.010 0.000 0.810 125 V CB 0.812 32.637 31.823 0.004 0.000 1.060 125 V HN 0.530 nan 8.190 nan 0.000 0.446 126 P HA -0.009 nan 4.420 nan 0.000 0.199 126 P C 0.400 177.697 177.300 -0.005 0.000 1.146 126 P CA 0.968 64.064 63.100 -0.007 0.000 0.905 126 P CB 0.392 32.087 31.700 -0.008 0.000 0.737 127 E N -0.398 119.800 120.200 -0.003 0.000 2.369 127 E HA 0.107 4.457 4.350 0.000 0.000 0.255 127 E C -1.609 174.990 176.600 -0.001 0.000 1.172 127 E CA -1.930 54.469 56.400 -0.002 0.000 0.932 127 E CB -0.437 29.262 29.700 -0.001 0.000 1.040 127 E HN 0.268 nan 8.360 nan 0.000 0.454 128 P HA 0.020 nan 4.420 nan 0.000 0.255 128 P C 0.329 177.633 177.300 0.007 0.000 1.248 128 P CA 0.737 63.836 63.100 -0.000 0.000 0.807 128 P CB 0.213 31.913 31.700 0.000 0.000 1.150 129 T N -3.372 111.189 114.554 0.011 0.000 3.228 129 T HA 0.354 4.704 4.350 0.000 0.000 0.278 129 T C 0.397 175.107 174.700 0.018 0.000 1.014 129 T CA -0.493 61.621 62.100 0.022 0.000 0.904 129 T CB 0.290 69.171 68.868 0.021 0.000 1.110 129 T HN -0.021 nan 8.240 nan 0.000 0.541 130 R N 0.357 120.863 120.500 0.009 0.000 2.566 130 R HA 0.667 5.007 4.340 0.000 0.000 0.271 130 R C -2.293 174.009 176.300 0.003 0.000 1.071 130 R CA -0.468 55.637 56.100 0.007 0.000 0.915 130 R CB 2.314 32.617 30.300 0.004 0.000 1.228 130 R HN 0.146 nan 8.270 nan 0.000 0.449 131 V N 4.004 123.919 119.914 0.002 0.000 3.007 131 V HA 0.676 4.796 4.120 0.000 0.000 0.311 131 V C -1.111 174.989 176.094 0.009 0.000 1.120 131 V CA -0.798 61.508 62.300 0.011 0.000 0.980 131 V CB 2.414 34.243 31.823 0.009 0.000 1.033 131 V HN 0.878 nan 8.190 nan 0.000 0.429 132 R N 1.901 122.417 120.500 0.026 0.000 2.604 132 R HA 0.822 5.162 4.340 0.000 0.000 0.270 132 R C -2.337 173.969 176.300 0.009 0.000 1.052 132 R CA -0.702 55.401 56.100 0.005 0.000 0.902 132 R CB 1.976 32.263 30.300 -0.021 0.000 1.233 132 R HN 0.335 nan 8.270 nan 0.000 0.455 133 V N 2.262 122.161 119.914 -0.024 0.000 2.398 133 V HA 0.397 4.517 4.120 0.000 0.000 0.286 133 V C -0.214 175.815 176.094 -0.109 0.000 1.026 133 V CA -0.440 61.798 62.300 -0.102 0.000 0.868 133 V CB 1.757 33.515 31.823 -0.107 0.000 0.982 133 V HN 0.934 nan 8.190 nan 0.000 0.443 134 S N 3.218 118.821 115.700 -0.161 0.000 2.501 134 S HA 0.989 5.459 4.470 0.000 0.000 0.301 134 S C 0.043 174.652 174.600 0.014 0.000 1.096 134 S CA -0.238 57.906 58.200 -0.094 0.000 1.063 134 S CB 1.994 65.033 63.200 -0.267 0.000 1.042 134 S HN 1.381 nan 8.310 nan 0.000 0.494 135 G N 0.459 109.400 108.800 0.235 0.000 2.315 135 G HA2 0.391 4.351 3.960 0.000 0.000 0.294 135 G HA3 0.391 4.351 3.960 0.000 0.000 0.294 135 G C -1.116 173.831 174.900 0.078 0.000 1.300 135 G CA -0.690 44.499 45.100 0.149 0.000 0.843 135 G HN 1.109 nan 8.290 nan 0.000 0.527 136 I N -1.594 118.969 120.570 -0.011 0.000 3.004 136 I HA 0.520 4.690 4.170 0.000 0.000 0.328 136 I C -0.148 175.942 176.117 -0.046 0.000 1.296 136 I CA -0.459 60.795 61.300 -0.076 0.000 1.005 136 I CB 0.777 38.718 38.000 -0.099 0.000 1.928 136 I HN 0.395 nan 8.210 nan 0.000 0.545 137 D N 1.308 121.694 120.400 -0.024 0.000 3.081 137 D HA 0.128 4.768 4.640 0.000 0.000 0.243 137 D C 1.073 177.369 176.300 -0.006 0.000 1.388 137 D CA 0.253 54.244 54.000 -0.016 0.000 1.245 137 D CB 1.018 41.812 40.800 -0.011 0.000 1.319 137 D HN 0.364 nan 8.370 nan 0.000 0.377 138 K N -0.743 119.661 120.400 0.006 0.000 9.655 138 K HA -0.301 4.019 4.320 0.000 0.000 0.407 138 K C 1.563 178.176 176.600 0.020 0.000 1.104 138 K CA 1.420 57.718 56.287 0.018 0.000 1.557 138 K CB -1.367 31.142 32.500 0.015 0.000 0.621 138 K HN 0.079 nan 8.250 nan 0.000 0.941 139 Q N 1.828 121.637 119.800 0.016 0.000 2.250 139 Q HA -0.220 4.120 4.340 0.000 0.000 0.215 139 Q C 1.592 177.602 176.000 0.016 0.000 1.002 139 Q CA 2.914 58.727 55.803 0.017 0.000 0.910 139 Q CB -0.149 28.595 28.738 0.011 0.000 0.939 139 Q HN 0.431 nan 8.270 nan 0.000 0.416 140 K N -1.232 119.173 120.400 0.009 0.000 2.056 140 K HA 0.035 4.355 4.320 0.000 0.000 0.205 140 K C 2.022 178.624 176.600 0.003 0.000 1.035 140 K CA 0.856 57.145 56.287 0.004 0.000 0.955 140 K CB -0.241 32.255 32.500 -0.007 0.000 0.769 140 K HN 0.110 nan 8.250 nan 0.000 0.447 141 V N 1.299 121.212 119.914 -0.000 0.000 2.220 141 V HA -0.290 3.830 4.120 0.000 0.000 0.250 141 V C 2.344 178.448 176.094 0.018 0.000 1.056 141 V CA 2.440 64.739 62.300 -0.002 0.000 1.016 141 V CB -1.045 30.786 31.823 0.014 0.000 0.639 141 V HN 0.725 nan 8.190 nan 0.000 0.446 142 G N -1.744 107.079 108.800 0.039 0.000 2.507 142 G HA2 -0.348 3.612 3.960 0.000 0.000 0.221 142 G HA3 -0.348 3.612 3.960 0.000 0.000 0.221 142 G C 1.530 176.474 174.900 0.073 0.000 1.119 142 G CA 1.050 46.192 45.100 0.070 0.000 0.751 142 G HN 0.466 nan 8.290 nan 0.000 0.574 143 Q N 0.067 119.897 119.800 0.049 0.000 1.994 143 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 143 Q C 3.003 179.033 176.000 0.051 0.000 0.976 143 Q CA 1.107 56.940 55.803 0.049 0.000 0.828 143 Q CB -0.796 27.963 28.738 0.035 0.000 0.894 143 Q HN 0.331 nan 8.270 nan 0.000 0.432 144 V N 1.470 121.408 119.914 0.039 0.000 2.720 144 V HA -0.253 3.867 4.120 0.000 0.000 0.256 144 V C 2.295 178.427 176.094 0.065 0.000 1.082 144 V CA 1.379 63.714 62.300 0.058 0.000 1.101 144 V CB -1.108 30.735 31.823 0.034 0.000 0.693 144 V HN 0.332 nan 8.190 nan 0.000 0.479 145 A N 0.483 123.318 122.820 0.026 0.000 1.835 145 A HA -0.150 4.170 4.320 0.000 0.000 0.215 145 A C 2.521 180.093 177.584 -0.020 0.000 1.199 145 A CA 2.186 54.198 52.037 -0.041 0.000 0.615 145 A CB -1.130 17.817 19.000 -0.088 0.000 0.838 145 A HN 0.563 nan 8.150 nan 0.000 0.444 146 A N 0.340 123.203 122.820 0.072 0.000 1.884 146 A HA -0.340 3.980 4.320 0.000 0.000 0.219 146 A C 1.885 179.510 177.584 0.069 0.000 1.197 146 A CA 2.253 54.364 52.037 0.124 0.000 0.637 146 A CB -1.390 17.689 19.000 0.130 0.000 0.827 146 A HN 0.770 nan 8.150 nan 0.000 0.450 147 N N -0.199 118.536 118.700 0.058 0.000 2.037 147 N HA -0.202 4.538 4.740 0.000 0.000 0.196 147 N C 1.646 177.176 175.510 0.033 0.000 1.034 147 N CA 1.631 54.710 53.050 0.049 0.000 0.861 147 N CB -0.403 38.120 38.487 0.060 0.000 1.039 147 N HN 0.426 nan 8.380 nan 0.000 0.427 148 I N 1.358 121.947 120.570 0.031 0.000 2.151 148 I HA -0.267 3.903 4.170 0.000 0.000 0.243 148 I C 2.521 178.621 176.117 -0.028 0.000 1.080 148 I CA 1.424 62.721 61.300 -0.005 0.000 1.339 148 I CB -1.110 36.890 38.000 0.000 0.000 1.039 148 I HN 0.278 nan 8.210 nan 0.000 0.409 149 R N 1.933 122.416 120.500 -0.028 0.000 2.189 149 R HA -0.026 4.314 4.340 0.000 0.000 0.223 149 R C 2.215 178.518 176.300 0.005 0.000 1.092 149 R CA 1.367 57.457 56.100 -0.017 0.000 0.989 149 R CB -0.371 29.954 30.300 0.041 0.000 0.876 149 R HN 0.255 nan 8.270 nan 0.000 0.457 150 A N 1.842 124.676 122.820 0.023 0.000 1.908 150 A HA -0.119 4.201 4.320 0.000 0.000 0.218 150 A C 1.942 179.548 177.584 0.036 0.000 1.181 150 A CA 1.505 53.560 52.037 0.030 0.000 0.627 150 A CB -0.472 18.549 19.000 0.035 0.000 0.818 150 A HN 0.332 nan 8.150 nan 0.000 0.445 151 I N -0.831 119.760 120.570 0.035 0.000 2.065 151 I HA -0.209 3.961 4.170 0.000 0.000 0.236 151 I C 1.815 177.985 176.117 0.090 0.000 1.028 151 I CA 1.608 62.965 61.300 0.096 0.000 1.299 151 I CB -1.574 36.451 38.000 0.042 0.000 1.015 151 I HN 0.238 nan 8.210 nan 0.000 0.396 152 R N 0.823 121.278 120.500 -0.075 0.000 2.748 152 R HA 0.362 4.702 4.340 0.000 0.000 0.220 152 R C 0.752 177.003 176.300 -0.083 0.000 1.404 152 R CA -0.343 55.678 56.100 -0.131 0.000 1.039 152 R CB 0.490 30.618 30.300 -0.287 0.000 1.904 152 R HN 0.284 nan 8.270 nan 0.000 0.529 153 K N -1.524 118.811 120.400 -0.109 0.000 1.797 153 K HA 0.522 4.842 4.320 0.000 0.000 0.307 153 K C -2.331 174.114 176.600 -0.257 0.000 0.922 153 K CA -0.410 55.804 56.287 -0.122 0.000 0.513 153 K CB 0.013 32.486 32.500 -0.045 0.000 3.368 153 K HN 0.437 nan 8.250 nan 0.000 1.198 154 P HA 0.215 nan 4.420 nan 0.000 0.321 154 P C -0.542 176.796 177.300 0.063 0.000 1.123 154 P CA 0.250 63.240 63.100 -0.184 0.000 1.307 154 P CB -0.018 31.534 31.700 -0.247 0.000 1.616 155 S N -0.065 115.726 115.700 0.152 0.000 3.545 155 S HA 0.133 4.603 4.470 0.000 0.000 0.421 155 S C 0.450 175.179 174.600 0.216 0.000 1.160 155 S CA 0.351 58.731 58.200 0.300 0.000 1.002 155 S CB -1.319 62.037 63.200 0.259 0.000 0.703 155 S HN 0.497 nan 8.310 nan 0.000 0.505 156 A N 6.858 129.835 122.820 0.262 0.000 3.201 156 A HA 0.393 4.713 4.320 0.000 0.000 0.312 156 A C 0.205 177.944 177.584 0.259 0.000 1.011 156 A CA -0.603 51.553 52.037 0.198 0.000 0.987 156 A CB -0.245 18.853 19.000 0.163 0.000 1.060 156 A HN 1.068 nan 8.150 nan 0.000 0.505 157 Y N 1.166 121.525 120.300 0.099 0.000 3.140 157 Y HA -0.304 4.246 4.550 0.000 0.000 0.216 157 Y C 0.451 176.436 175.900 0.141 0.000 1.147 157 Y CA 1.965 60.088 58.100 0.039 0.000 1.214 157 Y CB -2.403 36.049 38.460 -0.014 0.000 1.280 157 Y HN 0.855 nan 8.280 nan 0.000 0.588 158 H N -2.808 116.395 119.070 0.222 0.000 3.024 158 H HA -0.051 4.505 4.556 0.000 0.000 0.209 158 H C 0.792 176.209 175.328 0.149 0.000 1.083 158 H CA -0.239 55.919 56.048 0.183 0.000 1.692 158 H CB -0.411 29.428 29.762 0.128 0.000 1.674 158 H HN 0.052 nan 8.280 nan 0.000 0.373 159 E N -0.784 119.541 120.200 0.207 0.000 4.372 159 E HA -0.149 4.201 4.350 0.000 0.000 0.152 159 E C -0.581 176.118 176.600 0.165 0.000 0.960 159 E CA 1.890 58.346 56.400 0.094 0.000 2.654 159 E CB -0.638 29.093 29.700 0.052 0.000 1.572 159 E HN 0.425 nan 8.360 nan 0.000 0.605 160 K N 1.087 121.603 120.400 0.193 0.000 2.355 160 K HA 0.497 4.817 4.320 0.000 0.000 0.270 160 K C 0.683 177.510 176.600 0.378 0.000 1.003 160 K CA 0.871 57.323 56.287 0.276 0.000 0.957 160 K CB 0.907 33.547 32.500 0.233 0.000 0.939 160 K HN 0.504 nan 8.250 nan 0.000 0.482 161 G N 0.903 109.951 108.800 0.413 0.000 2.353 161 G HA2 0.033 3.993 3.960 0.000 0.000 0.424 161 G HA3 0.033 3.993 3.960 0.000 0.000 0.424 161 G C -1.099 173.882 174.900 0.135 0.000 1.320 161 G CA -0.917 44.264 45.100 0.135 0.000 0.995 161 G HN 0.598 nan 8.290 nan 0.000 0.580 162 I N -1.353 119.173 120.570 -0.073 0.000 2.405 162 I HA 0.645 4.815 4.170 0.000 0.000 0.280 162 I C -0.751 175.359 176.117 -0.012 0.000 1.027 162 I CA -0.970 60.338 61.300 0.013 0.000 1.161 162 I CB 0.587 38.553 38.000 -0.058 0.000 1.300 162 I HN 0.375 nan 8.210 nan 0.000 0.463 163 Y N 3.943 124.272 120.300 0.048 0.000 2.408 163 Y HA 0.359 4.909 4.550 0.000 0.000 0.324 163 Y C 0.618 176.598 175.900 0.133 0.000 1.302 163 Y CA -0.178 57.991 58.100 0.115 0.000 1.384 163 Y CB 0.419 38.920 38.460 0.069 0.000 1.367 163 Y HN 0.376 nan 8.280 nan 0.000 0.525 164 Y N -0.429 119.970 120.300 0.166 0.000 2.222 164 Y HA 0.268 4.818 4.550 0.000 0.000 0.290 164 Y C 1.637 177.588 175.900 0.085 0.000 1.123 164 Y CA 1.591 59.748 58.100 0.094 0.000 1.120 164 Y CB -0.167 38.333 38.460 0.067 0.000 1.060 164 Y HN 0.633 nan 8.280 nan 0.000 0.508 165 A N -1.756 121.229 122.820 0.275 0.000 2.412 165 A HA 0.198 4.518 4.320 0.000 0.000 0.218 165 A C 1.175 178.835 177.584 0.128 0.000 2.874 165 A CA 0.186 52.316 52.037 0.154 0.000 1.545 165 A CB -1.574 17.508 19.000 0.137 0.000 0.293 165 A HN 0.385 nan 8.150 nan 0.000 0.533 166 G N 0.177 109.071 108.800 0.157 0.000 2.634 166 G HA2 0.498 4.458 3.960 0.000 0.000 0.255 166 G HA3 0.498 4.458 3.960 0.000 0.000 0.255 166 G C -0.307 174.663 174.900 0.116 0.000 1.205 166 G CA 0.122 45.278 45.100 0.095 0.000 0.884 166 G HN 0.438 nan 8.290 nan 0.000 0.549 167 E N 0.245 120.495 120.200 0.083 0.000 2.266 167 E HA 0.359 4.709 4.350 0.000 0.000 0.268 167 E C -2.255 174.397 176.600 0.087 0.000 0.879 167 E CA -1.484 54.956 56.400 0.067 0.000 0.762 167 E CB 2.132 31.853 29.700 0.035 0.000 1.199 167 E HN 0.401 nan 8.360 nan 0.000 0.422 168 P HA 0.074 nan 4.420 nan 0.000 0.276 168 P C -0.971 176.502 177.300 0.288 0.000 1.230 168 P CA -0.383 62.735 63.100 0.030 0.000 0.776 168 P CB 0.953 32.441 31.700 -0.353 0.000 0.888 169 V N 5.537 125.726 119.914 0.458 0.000 2.313 169 V HA 0.170 4.290 4.120 0.000 0.000 0.278 169 V C 1.470 177.707 176.094 0.238 0.000 1.017 169 V CA -0.736 61.796 62.300 0.387 0.000 0.823 169 V CB 0.430 32.375 31.823 0.203 0.000 1.010 169 V HN 0.735 nan 8.190 nan 0.000 0.443 170 R N 4.479 124.911 120.500 -0.113 0.000 3.090 170 R HA -0.247 4.093 4.340 0.000 0.000 0.631 170 R C 0.401 176.401 176.300 -0.501 0.000 0.534 170 R CA 2.753 58.517 56.100 -0.560 0.000 0.927 170 R CB -1.790 28.381 30.300 -0.216 0.000 0.610 170 R HN 1.754 nan 8.270 nan 0.000 0.362 171 L N 0.000 121.394 121.223 0.284 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502