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 1o8q_1_G DATA FIRST_RESID 5 DATA SEQUENCE EYKVAILTVS DTVSAGAGPD RSGPRAVSVV DSSSEKLGGA KVVATAVVPD DATA SEQUENCE EVERIKDILQ KWSDVDEMDL ILTLGGTGFT PRDVTPEATK KVIERETPGL DATA SEQUENCE LFVMMQEALK ITPFAMLSRS AAGIRGSTLI INMPGNPNAV AECMEALLPA DATA SEQUENCE LKHALKQIKG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.424 176.600 -0.293 0.000 1.382 5 E CA 0.000 56.262 56.400 -0.231 0.000 0.976 5 E CB 0.000 29.508 29.700 -0.320 0.000 0.812 6 Y N 2.455 122.742 120.300 -0.020 0.000 2.341 6 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 6 Y C -0.144 175.734 175.900 -0.037 0.000 0.997 6 Y CA -0.958 57.127 58.100 -0.024 0.000 1.149 6 Y CB 1.472 39.922 38.460 -0.017 0.000 1.171 6 Y HN -0.181 nan 8.280 nan 0.000 0.494 7 K N 4.047 124.524 120.400 0.129 0.000 2.284 7 K HA 0.354 4.674 4.320 -0.000 0.000 0.287 7 K C -0.918 175.677 176.600 -0.008 0.000 1.081 7 K CA -0.380 55.919 56.287 0.020 0.000 0.910 7 K CB 0.906 33.394 32.500 -0.020 0.000 1.088 7 K HN 0.364 nan 8.250 nan 0.000 0.478 8 V N 2.083 121.977 119.914 -0.033 0.000 2.532 8 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 8 V C 0.007 176.005 176.094 -0.160 0.000 1.041 8 V CA -0.877 61.386 62.300 -0.061 0.000 0.926 8 V CB 1.476 33.285 31.823 -0.023 0.000 0.992 8 V HN 0.842 nan 8.190 nan 0.000 0.457 9 A N 5.091 127.787 122.820 -0.208 0.000 2.435 9 A HA 0.911 5.231 4.320 -0.000 0.000 0.304 9 A C -0.979 176.538 177.584 -0.112 0.000 1.064 9 A CA -0.590 51.200 52.037 -0.411 0.000 0.727 9 A CB 1.300 19.625 19.000 -1.125 0.000 1.284 9 A HN 0.738 nan 8.150 nan 0.000 0.415 10 I N 2.384 122.946 120.570 -0.014 0.000 2.410 10 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 10 I C -1.131 175.194 176.117 0.348 0.000 1.009 10 I CA -0.637 60.765 61.300 0.170 0.000 1.111 10 I CB 1.706 39.754 38.000 0.080 0.000 1.262 10 I HN 0.556 nan 8.210 nan 0.000 0.443 11 L N 6.557 127.995 121.223 0.359 0.000 2.272 11 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 11 L C -0.105 176.831 176.870 0.110 0.000 1.032 11 L CA 0.388 55.369 54.840 0.235 0.000 0.810 11 L CB 1.525 43.617 42.059 0.054 0.000 1.205 11 L HN 0.468 nan 8.230 nan 0.000 0.422 12 T N 4.858 119.463 114.554 0.084 0.000 2.767 12 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 12 T C -0.492 174.220 174.700 0.020 0.000 0.963 12 T CA -0.279 61.851 62.100 0.050 0.000 1.019 12 T CB 0.916 69.814 68.868 0.050 0.000 0.923 12 T HN 0.366 nan 8.240 nan 0.000 0.468 13 V N 3.613 123.534 119.914 0.012 0.000 2.357 13 V HA 0.751 4.871 4.120 -0.000 0.000 0.284 13 V C 0.040 176.136 176.094 0.003 0.000 1.018 13 V CA -0.532 61.767 62.300 -0.003 0.000 0.841 13 V CB 1.256 33.074 31.823 -0.008 0.000 0.991 13 V HN 0.912 nan 8.190 nan 0.000 0.437 14 S N 2.751 118.451 115.700 -0.001 0.000 2.561 14 S HA 0.212 4.682 4.470 -0.000 0.000 0.292 14 S C 0.203 174.802 174.600 -0.001 0.000 1.107 14 S CA -0.603 57.598 58.200 0.002 0.000 0.969 14 S CB 1.382 64.586 63.200 0.007 0.000 1.150 14 S HN 0.715 nan 8.310 nan 0.000 0.451 15 D N 3.057 123.456 120.400 -0.002 0.000 2.104 15 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 15 D C 1.811 178.110 176.300 -0.001 0.000 0.994 15 D CA 2.045 56.043 54.000 -0.003 0.000 0.830 15 D CB -0.265 40.533 40.800 -0.003 0.000 0.959 15 D HN 0.677 nan 8.370 nan 0.000 0.452 16 T N 0.528 115.083 114.554 0.000 0.000 2.635 16 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 16 T C 2.218 176.919 174.700 0.003 0.000 1.040 16 T CA 1.304 63.405 62.100 0.001 0.000 1.156 16 T CB -0.406 68.463 68.868 0.001 0.000 0.863 16 T HN -0.025 nan 8.240 nan 0.000 0.430 17 V N 1.097 121.013 119.914 0.005 0.000 2.427 17 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 17 V C 2.684 178.782 176.094 0.007 0.000 1.051 17 V CA 1.851 64.155 62.300 0.008 0.000 1.048 17 V CB -0.784 31.046 31.823 0.011 0.000 0.666 17 V HN 0.518 nan 8.190 nan 0.000 0.456 18 S N 0.446 116.149 115.700 0.004 0.000 2.382 18 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 18 S C 1.969 176.570 174.600 0.001 0.000 1.027 18 S CA 1.430 59.631 58.200 0.002 0.000 0.991 18 S CB -0.273 62.925 63.200 -0.005 0.000 0.823 18 S HN 0.599 nan 8.310 nan 0.000 0.469 19 A N -0.212 122.608 122.820 0.001 0.000 2.206 19 A HA 0.443 4.763 4.320 -0.000 0.000 0.211 19 A C 1.802 179.388 177.584 0.002 0.000 1.158 19 A CA 1.064 53.101 52.037 0.000 0.000 0.761 19 A CB -1.159 17.841 19.000 -0.001 0.000 0.801 19 A HN 1.433 nan 8.150 nan 0.000 0.473 20 G N -2.135 106.667 108.800 0.004 0.000 2.159 20 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.256 20 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.256 20 G C 1.047 175.949 174.900 0.004 0.000 0.977 20 G CA 0.776 45.879 45.100 0.005 0.000 0.652 20 G HN 1.452 nan 8.290 nan 0.000 0.531 21 A N -0.395 122.426 122.820 0.003 0.000 2.206 21 A HA 0.618 4.938 4.320 -0.000 0.000 0.211 21 A C 1.487 179.073 177.584 0.002 0.000 1.158 21 A CA 1.724 53.763 52.037 0.002 0.000 0.761 21 A CB 0.000 19.001 19.000 0.001 0.000 0.801 21 A HN 2.115 nan 8.150 nan 0.000 0.473 22 G N -1.081 107.721 108.800 0.004 0.000 2.601 22 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 22 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 22 G C -3.449 171.455 174.900 0.006 0.000 1.456 22 G CA -0.767 44.336 45.100 0.004 0.000 0.804 22 G HN -0.011 nan 8.290 nan 0.000 0.499 23 P HA 0.337 nan 4.420 nan 0.000 0.278 23 P C -1.306 176.000 177.300 0.011 0.000 1.258 23 P CA -0.375 62.730 63.100 0.009 0.000 0.811 23 P CB 1.805 33.510 31.700 0.008 0.000 1.063 24 D N 0.955 121.364 120.400 0.014 0.000 2.347 24 D HA 0.119 4.759 4.640 -0.000 0.000 0.235 24 D C 0.800 177.110 176.300 0.016 0.000 1.149 24 D CA -0.161 53.849 54.000 0.017 0.000 0.850 24 D CB 0.517 41.332 40.800 0.024 0.000 1.061 24 D HN 0.194 nan 8.370 nan 0.000 0.487 25 R N 1.816 122.324 120.500 0.014 0.000 2.265 25 R HA 0.108 4.448 4.340 -0.000 0.000 0.194 25 R C 1.458 177.766 176.300 0.014 0.000 0.931 25 R CA 0.117 56.224 56.100 0.012 0.000 1.032 25 R CB 0.488 30.793 30.300 0.008 0.000 0.980 25 R HN 0.276 nan 8.270 nan 0.000 0.497 26 S N -0.161 115.549 115.700 0.018 0.000 2.427 26 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 26 S C 1.924 176.539 174.600 0.026 0.000 1.047 26 S CA 0.631 58.844 58.200 0.021 0.000 0.953 26 S CB 0.028 63.241 63.200 0.022 0.000 0.824 26 S HN 0.485 nan 8.310 nan 0.000 0.502 27 G N 3.880 112.699 108.800 0.031 0.000 2.681 27 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 27 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 27 G C -0.509 174.408 174.900 0.029 0.000 1.210 27 G CA 1.559 46.681 45.100 0.037 0.000 0.783 27 G HN 0.458 nan 8.290 nan 0.000 0.609 28 P HA -0.095 nan 4.420 nan 0.000 0.216 28 P C 1.692 179.002 177.300 0.016 0.000 1.150 28 P CA 1.209 64.319 63.100 0.018 0.000 0.837 28 P CB -0.084 31.625 31.700 0.015 0.000 0.786 29 R N 0.398 120.908 120.500 0.016 0.000 2.083 29 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 29 R C 2.535 178.845 176.300 0.017 0.000 1.137 29 R CA 2.001 58.110 56.100 0.015 0.000 0.951 29 R CB -1.856 28.453 30.300 0.015 0.000 0.851 29 R HN 0.162 nan 8.270 nan 0.000 0.434 30 A N -0.232 122.601 122.820 0.021 0.000 1.877 30 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 30 A C 2.362 179.958 177.584 0.019 0.000 1.186 30 A CA 1.786 53.837 52.037 0.023 0.000 0.620 30 A CB -0.835 18.184 19.000 0.031 0.000 0.822 30 A HN 0.120 nan 8.150 nan 0.000 0.443 31 V N 0.268 120.193 119.914 0.017 0.000 2.282 31 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 31 V C 2.950 179.049 176.094 0.009 0.000 1.057 31 V CA 2.532 64.839 62.300 0.010 0.000 1.032 31 V CB -0.877 30.950 31.823 0.008 0.000 0.645 31 V HN 0.768 nan 8.190 nan 0.000 0.447 32 S N -0.603 115.103 115.700 0.011 0.000 2.383 32 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 32 S C 1.974 176.581 174.600 0.011 0.000 1.026 32 S CA 1.717 59.923 58.200 0.010 0.000 0.981 32 S CB -0.170 63.036 63.200 0.009 0.000 0.818 32 S HN 0.310 nan 8.310 nan 0.000 0.472 33 V N 1.659 121.581 119.914 0.014 0.000 2.295 33 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 33 V C 2.629 178.733 176.094 0.016 0.000 1.049 33 V CA 1.845 64.154 62.300 0.015 0.000 1.024 33 V CB -0.809 31.024 31.823 0.017 0.000 0.648 33 V HN 0.462 nan 8.190 nan 0.000 0.447 34 V N 0.228 120.152 119.914 0.016 0.000 2.255 34 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 34 V C 2.318 178.423 176.094 0.018 0.000 1.051 34 V CA 2.548 64.859 62.300 0.017 0.000 1.018 34 V CB -0.769 31.062 31.823 0.014 0.000 0.641 34 V HN 0.594 nan 8.190 nan 0.000 0.445 35 D N 0.422 120.830 120.400 0.013 0.000 2.116 35 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 35 D C 2.155 178.462 176.300 0.013 0.000 0.998 35 D CA 1.805 55.812 54.000 0.011 0.000 0.836 35 D CB -0.129 40.675 40.800 0.007 0.000 0.951 35 D HN 0.558 nan 8.370 nan 0.000 0.449 36 S N -1.809 113.899 115.700 0.013 0.000 2.593 36 S HA 0.131 4.601 4.470 -0.000 0.000 0.217 36 S C 1.403 176.013 174.600 0.017 0.000 0.966 36 S CA 0.081 58.289 58.200 0.013 0.000 0.914 36 S CB 0.358 63.565 63.200 0.011 0.000 0.776 36 S HN 0.010 nan 8.310 nan 0.000 0.523 37 S N 0.743 116.456 115.700 0.021 0.000 2.539 37 S HA 0.234 4.704 4.470 -0.000 0.000 0.221 37 S C 1.600 176.220 174.600 0.034 0.000 0.987 37 S CA 0.285 58.501 58.200 0.026 0.000 0.929 37 S CB -0.001 63.214 63.200 0.025 0.000 0.832 37 S HN 0.608 nan 8.310 nan 0.000 0.492 38 S N 2.389 118.109 115.700 0.033 0.000 2.372 38 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 38 S C 1.879 176.507 174.600 0.047 0.000 1.044 38 S CA 1.575 59.800 58.200 0.042 0.000 1.050 38 S CB -0.264 62.952 63.200 0.027 0.000 0.901 38 S HN 0.584 nan 8.310 nan 0.000 0.447 39 E N 0.285 120.505 120.200 0.033 0.000 2.038 39 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 39 E C 2.224 178.851 176.600 0.044 0.000 1.000 39 E CA 1.033 57.452 56.400 0.032 0.000 0.803 39 E CB -0.159 29.554 29.700 0.021 0.000 0.750 39 E HN 0.387 nan 8.360 nan 0.000 0.448 40 K N 0.267 120.691 120.400 0.041 0.000 2.211 40 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 40 K C 1.963 178.600 176.600 0.061 0.000 1.047 40 K CA 0.609 56.922 56.287 0.044 0.000 0.935 40 K CB -0.075 32.445 32.500 0.033 0.000 0.728 40 K HN 0.237 nan 8.250 nan 0.000 0.452 41 L N -0.075 121.194 121.223 0.077 0.000 2.611 41 L HA 0.084 4.424 4.340 -0.000 0.000 0.229 41 L C 0.786 177.782 176.870 0.211 0.000 1.137 41 L CA 0.169 55.073 54.840 0.108 0.000 0.901 41 L CB 0.060 42.177 42.059 0.097 0.000 1.098 41 L HN 0.297 nan 8.230 nan 0.000 0.456 42 G N 0.219 109.117 108.800 0.162 0.000 2.198 42 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.257 42 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.257 42 G C 0.610 175.556 174.900 0.076 0.000 1.042 42 G CA 0.091 45.287 45.100 0.159 0.000 0.791 42 G HN 0.765 nan 8.290 nan 0.000 0.502 43 G N -1.847 106.993 108.800 0.068 0.000 2.940 43 G HA2 0.506 4.466 3.960 -0.000 0.000 0.273 43 G HA3 0.506 4.466 3.960 -0.000 0.000 0.273 43 G C 0.090 175.017 174.900 0.045 0.000 1.030 43 G CA 0.805 45.909 45.100 0.007 0.000 1.066 43 G HN 2.418 nan 8.290 nan 0.000 0.466 44 A N 2.455 125.328 122.820 0.089 0.000 2.475 44 A HA 0.962 5.282 4.320 -0.000 0.000 0.301 44 A C -0.218 177.397 177.584 0.052 0.000 1.059 44 A CA -0.416 51.693 52.037 0.121 0.000 0.710 44 A CB 2.165 21.271 19.000 0.177 0.000 1.288 44 A HN 1.043 nan 8.150 nan 0.000 0.408 45 K N 1.769 122.190 120.400 0.035 0.000 2.513 45 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 45 K C -1.490 175.100 176.600 -0.016 0.000 0.939 45 K CA -0.502 55.786 56.287 0.003 0.000 0.793 45 K CB 2.084 34.577 32.500 -0.011 0.000 1.241 45 K HN 0.510 nan 8.250 nan 0.000 0.431 46 V N 4.344 124.243 119.914 -0.025 0.000 2.479 46 V HA 0.053 4.173 4.120 -0.000 0.000 0.281 46 V C 0.844 176.896 176.094 -0.070 0.000 1.031 46 V CA -0.071 62.198 62.300 -0.052 0.000 1.038 46 V CB 1.123 32.923 31.823 -0.038 0.000 0.981 46 V HN 0.666 nan 8.190 nan 0.000 0.478 47 V N 3.858 123.704 119.914 -0.115 0.000 3.604 47 V HA 0.597 4.717 4.120 -0.000 0.000 0.277 47 V C 0.581 176.579 176.094 -0.161 0.000 1.399 47 V CA 0.996 63.223 62.300 -0.120 0.000 1.034 47 V CB 0.746 32.496 31.823 -0.123 0.000 0.824 47 V HN 0.969 nan 8.190 nan 0.000 0.439 48 A N -0.272 122.413 122.820 -0.225 0.000 2.577 48 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 48 A C -0.349 177.103 177.584 -0.220 0.000 1.060 48 A CA 0.219 52.100 52.037 -0.260 0.000 0.697 48 A CB 1.499 20.215 19.000 -0.473 0.000 1.281 48 A HN 0.222 nan 8.150 nan 0.000 0.402 49 T N -1.070 113.471 114.554 -0.023 0.000 2.901 49 T HA 1.000 5.350 4.350 -0.000 0.000 0.293 49 T C -0.281 174.606 174.700 0.312 0.000 1.084 49 T CA -0.180 62.002 62.100 0.136 0.000 1.008 49 T CB 1.829 70.753 68.868 0.093 0.000 1.170 49 T HN 2.439 nan 8.240 nan 0.000 0.509 50 A N 0.646 123.701 122.820 0.392 0.000 2.606 50 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 50 A C -1.400 176.262 177.584 0.131 0.000 1.082 50 A CA -0.816 51.376 52.037 0.259 0.000 0.685 50 A CB 1.650 20.808 19.000 0.263 0.000 1.284 50 A HN 1.023 nan 8.150 nan 0.000 0.408 51 V N 1.077 121.029 119.914 0.063 0.000 2.604 51 V HA 0.721 4.841 4.120 -0.000 0.000 0.305 51 V C -0.147 175.941 176.094 -0.010 0.000 1.043 51 V CA -0.411 61.905 62.300 0.027 0.000 0.888 51 V CB 1.388 33.228 31.823 0.029 0.000 0.995 51 V HN 1.395 nan 8.190 nan 0.000 0.429 52 V N 2.794 122.692 119.914 -0.028 0.000 3.040 52 V HA 0.802 4.922 4.120 -0.000 0.000 0.312 52 V C -2.714 173.363 176.094 -0.029 0.000 1.115 52 V CA -2.465 59.809 62.300 -0.043 0.000 0.998 52 V CB 2.241 34.015 31.823 -0.082 0.000 1.042 52 V HN 0.660 nan 8.190 nan 0.000 0.433 53 P HA 0.217 nan 4.420 nan 0.000 0.275 53 P C -0.650 176.636 177.300 -0.023 0.000 1.266 53 P CA -0.150 62.938 63.100 -0.020 0.000 0.793 53 P CB 0.531 32.219 31.700 -0.018 0.000 1.074 54 D N 0.961 121.351 120.400 -0.016 0.000 2.671 54 D HA 0.106 4.746 4.640 -0.000 0.000 0.228 54 D C -0.136 176.152 176.300 -0.020 0.000 1.102 54 D CA 0.789 54.780 54.000 -0.016 0.000 1.044 54 D CB -0.180 40.615 40.800 -0.009 0.000 1.113 54 D HN 0.347 nan 8.370 nan 0.000 0.480 55 E N -0.091 120.093 120.200 -0.027 0.000 2.263 55 E HA 0.100 4.450 4.350 -0.000 0.000 0.268 55 E C 1.441 178.020 176.600 -0.036 0.000 0.884 55 E CA -0.574 55.809 56.400 -0.028 0.000 0.766 55 E CB 2.378 32.061 29.700 -0.028 0.000 1.196 55 E HN -0.042 nan 8.360 nan 0.000 0.416 56 V N 0.664 120.558 119.914 -0.033 0.000 2.332 56 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 56 V C 1.613 177.681 176.094 -0.044 0.000 1.055 56 V CA 1.410 63.688 62.300 -0.037 0.000 1.038 56 V CB -0.339 31.466 31.823 -0.031 0.000 0.651 56 V HN 0.570 nan 8.190 nan 0.000 0.450 57 E N 0.590 120.766 120.200 -0.040 0.000 2.077 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 57 E C 2.447 179.013 176.600 -0.058 0.000 0.989 57 E CA 1.294 57.668 56.400 -0.044 0.000 0.800 57 E CB -0.453 29.226 29.700 -0.035 0.000 0.746 57 E HN 0.549 nan 8.360 nan 0.000 0.452 58 R N 0.371 120.835 120.500 -0.060 0.000 2.096 58 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 58 R C 2.521 178.755 176.300 -0.110 0.000 1.127 58 R CA 0.714 56.767 56.100 -0.078 0.000 0.968 58 R CB -0.722 29.539 30.300 -0.065 0.000 0.861 58 R HN 0.284 nan 8.270 nan 0.000 0.440 59 I N 0.776 121.288 120.570 -0.096 0.000 2.233 59 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 59 I C 2.371 178.412 176.117 -0.127 0.000 1.093 59 I CA 1.220 62.450 61.300 -0.117 0.000 1.380 59 I CB -0.274 37.677 38.000 -0.081 0.000 1.067 59 I HN 0.050 nan 8.210 nan 0.000 0.413 60 K N 0.729 121.075 120.400 -0.091 0.000 2.044 60 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 60 K C 1.776 178.317 176.600 -0.099 0.000 1.049 60 K CA 1.917 58.157 56.287 -0.080 0.000 0.927 60 K CB -0.322 32.145 32.500 -0.055 0.000 0.713 60 K HN 0.276 nan 8.250 nan 0.000 0.443 61 D N 0.798 121.134 120.400 -0.106 0.000 2.123 61 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 61 D C 1.885 178.081 176.300 -0.173 0.000 0.992 61 D CA 0.984 54.918 54.000 -0.110 0.000 0.833 61 D CB -0.116 40.626 40.800 -0.097 0.000 0.954 61 D HN 0.112 nan 8.370 nan 0.000 0.455 62 I N 0.582 120.985 120.570 -0.278 0.000 2.202 62 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 62 I C 2.516 178.327 176.117 -0.510 0.000 1.091 62 I CA 0.627 61.605 61.300 -0.537 0.000 1.368 62 I CB -0.780 36.768 38.000 -0.753 0.000 1.058 62 I HN 0.060 nan 8.210 nan 0.000 0.410 63 L N 0.039 121.080 121.223 -0.303 0.000 2.079 63 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 63 L C 2.653 179.503 176.870 -0.034 0.000 1.081 63 L CA 1.413 56.178 54.840 -0.124 0.000 0.752 63 L CB -0.618 41.398 42.059 -0.071 0.000 0.896 63 L HN 0.320 nan 8.230 nan 0.000 0.433 64 Q N -0.040 119.726 119.800 -0.058 0.000 2.020 64 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 64 Q C 2.290 178.304 176.000 0.022 0.000 0.982 64 Q CA 1.723 57.518 55.803 -0.013 0.000 0.838 64 Q CB -0.086 28.637 28.738 -0.025 0.000 0.899 64 Q HN 0.326 nan 8.270 nan 0.000 0.423 65 K N -0.164 120.233 120.400 -0.005 0.000 2.009 65 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 65 K C 1.740 178.468 176.600 0.212 0.000 1.049 65 K CA 1.564 57.890 56.287 0.064 0.000 0.929 65 K CB -0.080 32.430 32.500 0.017 0.000 0.714 65 K HN 0.239 nan 8.250 nan 0.000 0.440 66 W N 0.887 122.190 121.300 0.005 0.000 2.425 66 W HA -0.020 4.640 4.660 -0.000 0.000 0.277 66 W C 2.334 178.857 176.519 0.007 0.000 1.231 66 W CA 0.619 57.968 57.345 0.007 0.000 1.248 66 W CB -0.815 28.649 29.460 0.007 0.000 1.117 66 W HN 0.127 nan 8.180 nan 0.000 0.568 67 S N -0.177 115.657 115.700 0.224 0.000 2.356 67 S HA -0.104 4.366 4.470 -0.000 0.000 0.219 67 S C 1.316 175.970 174.600 0.091 0.000 1.036 67 S CA 1.374 59.652 58.200 0.129 0.000 0.965 67 S CB -0.252 63.003 63.200 0.091 0.000 0.864 67 S HN 0.093 nan 8.310 nan 0.000 0.471 68 D N 0.917 121.365 120.400 0.080 0.000 2.162 68 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 68 D C 2.022 178.356 176.300 0.057 0.000 0.964 68 D CA 0.717 54.750 54.000 0.055 0.000 0.847 68 D CB -0.347 40.477 40.800 0.040 0.000 0.988 68 D HN 0.206 nan 8.370 nan 0.000 0.480 69 V N 1.309 121.268 119.914 0.075 0.000 2.341 69 V HA -0.069 4.051 4.120 -0.000 0.000 0.240 69 V C 1.553 177.689 176.094 0.070 0.000 1.035 69 V CA 1.296 63.638 62.300 0.069 0.000 1.033 69 V CB -0.204 31.663 31.823 0.074 0.000 0.678 69 V HN 0.015 nan 8.190 nan 0.000 0.464 70 D N -0.347 120.112 120.400 0.099 0.000 2.347 70 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 70 D C 0.536 176.855 176.300 0.031 0.000 0.985 70 D CA 0.235 54.271 54.000 0.060 0.000 0.879 70 D CB -0.060 40.775 40.800 0.057 0.000 0.919 70 D HN 0.557 nan 8.370 nan 0.000 0.526 71 E N 0.674 120.906 120.200 0.053 0.000 2.230 71 E HA -0.184 4.166 4.350 -0.000 0.000 0.206 71 E C -0.109 176.504 176.600 0.023 0.000 1.309 71 E CA 0.049 56.473 56.400 0.040 0.000 0.697 71 E CB -0.686 29.032 29.700 0.030 0.000 1.146 71 E HN 0.235 nan 8.360 nan 0.000 0.363 72 M N 0.487 120.099 119.600 0.020 0.000 2.245 72 M HA 0.033 4.513 4.480 -0.000 0.000 0.330 72 M C 1.321 177.633 176.300 0.021 0.000 1.098 72 M CA 0.594 55.887 55.300 -0.012 0.000 1.172 72 M CB 0.243 32.815 32.600 -0.046 0.000 1.467 72 M HN 0.052 nan 8.290 nan 0.000 0.454 73 D N 0.822 121.236 120.400 0.022 0.000 2.240 73 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 73 D C 0.014 176.303 176.300 -0.018 0.000 0.963 73 D CA 0.789 54.802 54.000 0.022 0.000 0.863 73 D CB 0.521 41.371 40.800 0.083 0.000 0.973 73 D HN 0.290 nan 8.370 nan 0.000 0.501 74 L N 0.956 122.171 121.223 -0.013 0.000 2.476 74 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 74 L C -1.622 175.260 176.870 0.019 0.000 0.965 74 L CA -0.453 54.378 54.840 -0.014 0.000 0.845 74 L CB 2.054 44.087 42.059 -0.043 0.000 1.259 74 L HN -0.220 nan 8.230 nan 0.000 0.403 75 I N 5.962 126.573 120.570 0.068 0.000 2.378 75 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 75 I C -0.788 175.398 176.117 0.115 0.000 0.992 75 I CA -0.600 60.786 61.300 0.144 0.000 1.154 75 I CB 1.594 39.745 38.000 0.252 0.000 1.315 75 I HN 0.451 nan 8.210 nan 0.000 0.448 76 L N 5.922 127.216 121.223 0.118 0.000 2.307 76 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 76 L C 0.353 177.295 176.870 0.120 0.000 1.023 76 L CA -0.558 54.337 54.840 0.093 0.000 0.810 76 L CB 1.866 43.964 42.059 0.065 0.000 1.231 76 L HN 0.614 nan 8.230 nan 0.000 0.423 77 T N 1.179 115.785 114.554 0.087 0.000 2.929 77 T HA 0.764 5.114 4.350 -0.000 0.000 0.284 77 T C -0.485 174.248 174.700 0.055 0.000 1.014 77 T CA -0.789 61.354 62.100 0.073 0.000 1.051 77 T CB 1.487 70.381 68.868 0.043 0.000 1.028 77 T HN 0.375 nan 8.240 nan 0.000 0.485 78 L N 1.842 123.095 121.223 0.049 0.000 2.376 78 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 78 L C 0.670 177.558 176.870 0.030 0.000 0.987 78 L CA -0.712 54.151 54.840 0.039 0.000 0.828 78 L CB 1.254 43.338 42.059 0.042 0.000 1.249 78 L HN 1.319 nan 8.230 nan 0.000 0.409 79 G N 1.088 109.905 108.800 0.027 0.000 2.663 79 G HA2 0.294 4.254 3.960 -0.000 0.000 0.686 79 G HA3 0.294 4.254 3.960 -0.000 0.000 0.686 79 G C 0.396 175.309 174.900 0.021 0.000 1.288 79 G CA -0.221 44.892 45.100 0.023 0.000 0.836 79 G HN 1.424 nan 8.290 nan 0.000 0.584 80 G N -1.890 106.923 108.800 0.022 0.000 2.147 80 G HA2 0.077 4.037 3.960 -0.000 0.000 0.244 80 G HA3 0.077 4.037 3.960 -0.000 0.000 0.244 80 G C 1.164 176.080 174.900 0.025 0.000 1.005 80 G CA 1.789 46.900 45.100 0.018 0.000 0.713 80 G HN 2.592 nan 8.290 nan 0.000 0.515 81 T N -2.581 111.998 114.554 0.042 0.000 3.054 81 T HA 0.560 4.910 4.350 -0.000 0.000 0.255 81 T C 1.483 176.246 174.700 0.105 0.000 1.035 81 T CA 1.060 63.194 62.100 0.056 0.000 0.941 81 T CB 1.089 69.989 68.868 0.054 0.000 1.026 81 T HN 1.184 nan 8.240 nan 0.000 0.533 82 G N 0.451 109.327 108.800 0.127 0.000 2.574 82 G HA2 0.497 4.457 3.960 -0.000 0.000 0.248 82 G HA3 0.497 4.457 3.960 -0.000 0.000 0.248 82 G C -0.208 174.885 174.900 0.321 0.000 1.422 82 G CA -0.714 44.533 45.100 0.245 0.000 1.051 82 G HN 0.145 nan 8.290 nan 0.000 0.560 83 F N -0.071 119.884 119.950 0.009 0.000 2.714 83 F HA 0.258 4.785 4.527 -0.000 0.000 0.294 83 F C 2.007 177.809 175.800 0.004 0.000 1.120 83 F CA -0.351 57.654 58.000 0.008 0.000 1.398 83 F CB -0.383 38.626 39.000 0.015 0.000 1.120 83 F HN 0.075 nan 8.300 nan 0.000 0.589 84 T N 3.971 118.627 114.554 0.170 0.000 2.903 84 T HA -0.062 4.288 4.350 -0.000 0.000 0.299 84 T C -1.226 173.500 174.700 0.043 0.000 1.041 84 T CA -0.495 61.655 62.100 0.083 0.000 1.138 84 T CB 0.650 69.553 68.868 0.060 0.000 1.040 84 T HN -0.010 nan 8.240 nan 0.000 0.524 85 P HA -0.040 nan 4.420 nan 0.000 0.222 85 P C 1.390 178.689 177.300 -0.001 0.000 1.147 85 P CA 0.758 63.861 63.100 0.004 0.000 0.790 85 P CB 0.248 31.951 31.700 0.004 0.000 0.780 86 R N -0.242 120.261 120.500 0.005 0.000 2.193 86 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 86 R C 0.135 176.435 176.300 -0.000 0.000 1.055 86 R CA 0.506 56.606 56.100 0.000 0.000 0.995 86 R CB -0.874 29.427 30.300 0.002 0.000 0.893 86 R HN 0.270 nan 8.270 nan 0.000 0.459 87 D N 1.816 122.221 120.400 0.008 0.000 2.359 87 D HA -0.023 4.617 4.640 -0.000 0.000 0.273 87 D C 1.063 177.358 176.300 -0.008 0.000 1.362 87 D CA 0.345 54.350 54.000 0.009 0.000 1.010 87 D CB 0.753 41.572 40.800 0.032 0.000 1.090 87 D HN 0.012 nan 8.370 nan 0.000 0.521 88 V N -0.019 119.888 119.914 -0.012 0.000 3.253 88 V HA 0.054 4.174 4.120 -0.000 0.000 0.320 88 V C 1.637 177.720 176.094 -0.020 0.000 1.442 88 V CA -0.257 62.030 62.300 -0.021 0.000 1.097 88 V CB 0.425 32.234 31.823 -0.023 0.000 1.008 88 V HN 0.184 nan 8.190 nan 0.000 0.463 89 T N 2.300 116.847 114.554 -0.012 0.000 2.684 89 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 89 T C -0.223 174.471 174.700 -0.011 0.000 1.036 89 T CA 2.682 64.775 62.100 -0.012 0.000 1.148 89 T CB -1.013 67.854 68.868 -0.002 0.000 0.863 89 T HN 0.526 nan 8.240 nan 0.000 0.436 90 P HA -0.006 nan 4.420 nan 0.000 0.217 90 P C 1.263 178.553 177.300 -0.016 0.000 1.150 90 P CA 1.015 64.110 63.100 -0.008 0.000 0.832 90 P CB -0.010 31.684 31.700 -0.009 0.000 0.787 91 E N -0.122 120.064 120.200 -0.023 0.000 2.077 91 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 91 E C 2.150 178.736 176.600 -0.023 0.000 0.989 91 E CA 1.556 57.941 56.400 -0.025 0.000 0.800 91 E CB -1.307 28.375 29.700 -0.031 0.000 0.746 91 E HN 0.135 nan 8.360 nan 0.000 0.452 92 A N 0.227 123.032 122.820 -0.025 0.000 1.877 92 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 92 A C 2.382 179.951 177.584 -0.025 0.000 1.186 92 A CA 2.097 54.116 52.037 -0.029 0.000 0.620 92 A CB -1.057 17.921 19.000 -0.036 0.000 0.822 92 A HN 0.283 nan 8.150 nan 0.000 0.443 93 T N 0.006 114.548 114.554 -0.019 0.000 2.746 93 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 93 T C 1.914 176.609 174.700 -0.007 0.000 1.039 93 T CA 1.848 63.941 62.100 -0.011 0.000 1.142 93 T CB -0.217 68.650 68.868 -0.002 0.000 0.866 93 T HN 0.534 nan 8.240 nan 0.000 0.444 94 K N 0.695 121.090 120.400 -0.008 0.000 2.209 94 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 94 K C 2.375 178.970 176.600 -0.008 0.000 1.048 94 K CA 0.763 57.046 56.287 -0.007 0.000 0.940 94 K CB 0.058 32.553 32.500 -0.009 0.000 0.729 94 K HN 0.086 nan 8.250 nan 0.000 0.451 95 K N 0.348 120.740 120.400 -0.012 0.000 2.211 95 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 95 K C 2.010 178.604 176.600 -0.010 0.000 1.050 95 K CA 1.377 57.657 56.287 -0.013 0.000 0.945 95 K CB 0.059 32.548 32.500 -0.017 0.000 0.732 95 K HN 0.227 nan 8.250 nan 0.000 0.451 96 V N -0.841 119.067 119.914 -0.010 0.000 3.621 96 V HA 0.161 4.281 4.120 -0.000 0.000 0.263 96 V C 0.943 177.037 176.094 0.001 0.000 1.272 96 V CA -0.413 61.883 62.300 -0.007 0.000 1.080 96 V CB -0.554 31.262 31.823 -0.011 0.000 0.816 96 V HN 0.116 nan 8.190 nan 0.000 0.451 97 I N -0.797 119.774 120.570 0.002 0.000 2.823 97 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 97 I C 1.065 177.184 176.117 0.004 0.000 1.091 97 I CA 0.266 61.569 61.300 0.006 0.000 1.365 97 I CB 0.745 38.750 38.000 0.008 0.000 1.427 97 I HN 0.049 nan 8.210 nan 0.000 0.583 98 E N 2.246 122.450 120.200 0.005 0.000 2.290 98 E HA 0.253 4.603 4.350 -0.000 0.000 0.199 98 E C -0.211 176.391 176.600 0.003 0.000 0.912 98 E CA 0.068 56.471 56.400 0.004 0.000 0.924 98 E CB 0.445 30.148 29.700 0.005 0.000 0.901 98 E HN 0.553 nan 8.360 nan 0.000 0.487 99 R N 1.692 122.195 120.500 0.004 0.000 2.483 99 R HA 0.288 4.628 4.340 -0.000 0.000 0.303 99 R C -0.942 175.361 176.300 0.005 0.000 0.987 99 R CA -0.288 55.814 56.100 0.003 0.000 0.881 99 R CB 1.895 32.195 30.300 0.000 0.000 1.177 99 R HN 0.036 nan 8.270 nan 0.000 0.451 100 E N 1.275 121.479 120.200 0.007 0.000 2.404 100 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 100 E C 0.075 176.682 176.600 0.011 0.000 1.074 100 E CA 0.238 56.644 56.400 0.011 0.000 0.917 100 E CB 0.777 30.485 29.700 0.014 0.000 0.965 100 E HN 0.498 nan 8.360 nan 0.000 0.433 101 T N -0.775 113.789 114.554 0.016 0.000 3.466 101 T HA 0.225 4.575 4.350 -0.000 0.000 0.297 101 T C -2.096 172.624 174.700 0.033 0.000 1.640 101 T CA -1.599 60.512 62.100 0.018 0.000 1.631 101 T CB 0.700 69.576 68.868 0.012 0.000 0.928 101 T HN 0.207 nan 8.240 nan 0.000 0.688 102 P HA 0.005 nan 4.420 nan 0.000 0.222 102 P C 1.855 179.215 177.300 0.099 0.000 1.147 102 P CA 0.793 63.933 63.100 0.067 0.000 0.790 102 P CB -0.276 31.462 31.700 0.062 0.000 0.780 103 G N 0.712 109.549 108.800 0.061 0.000 2.422 103 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 103 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 103 G C 1.631 176.594 174.900 0.105 0.000 1.146 103 G CA 0.398 45.533 45.100 0.058 0.000 0.769 103 G HN 0.235 nan 8.290 nan 0.000 0.547 104 L N -0.147 121.121 121.223 0.076 0.000 2.083 104 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 104 L C 2.866 179.791 176.870 0.092 0.000 1.083 104 L CA 0.542 55.425 54.840 0.071 0.000 0.752 104 L CB -0.441 41.644 42.059 0.043 0.000 0.899 104 L HN 0.188 nan 8.230 nan 0.000 0.433 105 L N -1.298 119.985 121.223 0.099 0.000 2.072 105 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 105 L C 2.573 179.513 176.870 0.116 0.000 1.079 105 L CA 1.233 56.126 54.840 0.088 0.000 0.752 105 L CB -0.516 41.588 42.059 0.074 0.000 0.906 105 L HN 0.153 nan 8.230 nan 0.000 0.436 106 F N 0.461 120.419 119.950 0.013 0.000 2.102 106 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 106 F C 2.329 178.136 175.800 0.012 0.000 1.105 106 F CA 1.604 59.611 58.000 0.012 0.000 1.239 106 F CB -0.050 38.956 39.000 0.010 0.000 0.991 106 F HN -0.267 nan 8.300 nan 0.000 0.474 107 V N 0.778 120.904 119.914 0.353 0.000 2.295 107 V HA -0.369 3.751 4.120 -0.000 0.000 0.246 107 V C 2.384 178.534 176.094 0.095 0.000 1.049 107 V CA 2.269 64.707 62.300 0.230 0.000 1.024 107 V CB -0.650 31.267 31.823 0.158 0.000 0.648 107 V HN 0.404 nan 8.190 nan 0.000 0.447 108 M N -1.356 118.284 119.600 0.067 0.000 2.108 108 M HA -0.252 4.228 4.480 -0.000 0.000 0.261 108 M C 2.294 178.593 176.300 -0.002 0.000 1.066 108 M CA 2.147 57.467 55.300 0.032 0.000 1.107 108 M CB -0.450 32.170 32.600 0.034 0.000 1.356 108 M HN 0.384 nan 8.290 nan 0.000 0.406 109 M N 0.413 119.989 119.600 -0.039 0.000 2.099 109 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 109 M C 2.121 178.349 176.300 -0.120 0.000 1.067 109 M CA 1.903 57.148 55.300 -0.091 0.000 1.124 109 M CB -0.567 31.941 32.600 -0.153 0.000 1.353 109 M HN 0.223 nan 8.290 nan 0.000 0.410 110 Q N -0.428 119.275 119.800 -0.163 0.000 2.061 110 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 110 Q C 1.787 177.763 176.000 -0.041 0.000 0.984 110 Q CA 1.845 57.569 55.803 -0.133 0.000 0.846 110 Q CB -0.077 28.622 28.738 -0.065 0.000 0.902 110 Q HN 0.494 nan 8.270 nan 0.000 0.421 111 E N 0.259 120.456 120.200 -0.004 0.000 2.047 111 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 111 E C 1.915 178.514 176.600 -0.002 0.000 0.987 111 E CA 1.117 57.521 56.400 0.008 0.000 0.799 111 E CB -0.442 29.273 29.700 0.024 0.000 0.752 111 E HN 0.477 nan 8.360 nan 0.000 0.449 112 A N 1.353 124.170 122.820 -0.006 0.000 1.940 112 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 112 A C 2.368 179.946 177.584 -0.010 0.000 1.176 112 A CA 1.132 53.168 52.037 -0.001 0.000 0.631 112 A CB -0.769 18.233 19.000 0.004 0.000 0.814 112 A HN 0.196 nan 8.150 nan 0.000 0.446 113 L N -0.963 120.241 121.223 -0.033 0.000 2.275 113 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 113 L C 2.344 179.191 176.870 -0.038 0.000 1.119 113 L CA 1.193 56.004 54.840 -0.048 0.000 0.790 113 L CB -0.264 41.750 42.059 -0.074 0.000 0.919 113 L HN 0.382 nan 8.230 nan 0.000 0.443 114 K N -0.155 120.231 120.400 -0.023 0.000 2.288 114 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 114 K C 1.902 178.497 176.600 -0.008 0.000 1.048 114 K CA 0.976 57.254 56.287 -0.014 0.000 0.956 114 K CB 0.105 32.603 32.500 -0.004 0.000 0.746 114 K HN 0.312 nan 8.250 nan 0.000 0.461 115 I N -0.538 120.031 120.570 -0.001 0.000 2.429 115 I HA -0.075 4.095 4.170 -0.000 0.000 0.247 115 I C 1.065 177.192 176.117 0.016 0.000 1.099 115 I CA 0.578 61.885 61.300 0.011 0.000 1.422 115 I CB 0.583 38.594 38.000 0.019 0.000 1.112 115 I HN -0.022 nan 8.210 nan 0.000 0.430 116 T N -0.071 114.492 114.554 0.014 0.000 2.982 116 T HA 0.286 4.636 4.350 -0.000 0.000 0.321 116 T C -2.289 172.376 174.700 -0.058 0.000 1.229 116 T CA -1.567 60.545 62.100 0.019 0.000 1.044 116 T CB 1.882 70.835 68.868 0.142 0.000 1.184 116 T HN -0.195 nan 8.240 nan 0.000 0.477 117 P HA 0.044 nan 4.420 nan 0.000 0.225 117 P C 1.207 178.312 177.300 -0.325 0.000 1.148 117 P CA 0.810 63.735 63.100 -0.292 0.000 0.779 117 P CB -0.166 31.289 31.700 -0.409 0.000 0.780 118 F N 0.630 120.541 119.950 -0.064 0.000 2.641 118 F HA 0.008 4.535 4.527 0.000 0.000 0.298 118 F C 2.483 178.235 175.800 -0.079 0.000 1.146 118 F CA 0.542 58.491 58.000 -0.085 0.000 1.464 118 F CB -0.926 38.028 39.000 -0.075 0.000 1.101 118 F HN -0.041 nan 8.300 nan 0.000 0.585 119 A N 0.976 123.829 122.820 0.055 0.000 2.024 119 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 119 A C 2.248 179.833 177.584 0.002 0.000 1.164 119 A CA 1.649 53.701 52.037 0.025 0.000 0.643 119 A CB -0.857 18.142 19.000 -0.002 0.000 0.806 119 A HN 0.574 nan 8.150 nan 0.000 0.451 120 M N -1.201 118.379 119.600 -0.033 0.000 2.549 120 M HA 0.103 4.583 4.480 -0.000 0.000 0.260 120 M C 0.805 177.107 176.300 0.004 0.000 1.076 120 M CA 1.437 56.721 55.300 -0.028 0.000 1.090 120 M CB -0.430 32.132 32.600 -0.063 0.000 1.418 120 M HN 0.241 nan 8.290 nan 0.000 0.486 121 L N 0.686 121.883 121.223 -0.045 0.000 2.591 121 L HA 0.200 4.540 4.340 -0.000 0.000 0.228 121 L C 1.203 178.183 176.870 0.184 0.000 1.133 121 L CA -0.442 54.328 54.840 -0.117 0.000 0.880 121 L CB -0.327 41.511 42.059 -0.368 0.000 1.033 121 L HN 0.356 nan 8.230 nan 0.000 0.450 122 S N 0.959 116.740 115.700 0.135 0.000 2.528 122 S HA 0.225 4.695 4.470 -0.000 0.000 0.277 122 S C 0.846 175.539 174.600 0.154 0.000 1.297 122 S CA -0.444 57.835 58.200 0.132 0.000 1.052 122 S CB 0.596 63.838 63.200 0.071 0.000 0.917 122 S HN 0.351 nan 8.310 nan 0.000 0.492 123 R N 2.887 123.465 120.500 0.131 0.000 2.652 123 R HA 0.223 4.563 4.340 -0.000 0.000 0.372 123 R C -0.012 176.313 176.300 0.041 0.000 1.104 123 R CA -0.291 55.854 56.100 0.075 0.000 1.072 123 R CB 0.472 30.787 30.300 0.025 0.000 1.367 123 R HN 0.484 nan 8.270 nan 0.000 0.577 124 S N 1.405 117.133 115.700 0.046 0.000 2.563 124 S HA 0.243 4.713 4.470 -0.000 0.000 0.284 124 S C 0.376 174.992 174.600 0.027 0.000 1.331 124 S CA -0.118 58.102 58.200 0.034 0.000 1.047 124 S CB 0.977 64.198 63.200 0.036 0.000 0.859 124 S HN 0.452 nan 8.310 nan 0.000 0.514 125 A N 1.460 124.293 122.820 0.022 0.000 2.344 125 A HA 0.979 5.299 4.320 -0.000 0.000 0.307 125 A C -0.368 177.230 177.584 0.023 0.000 1.151 125 A CA -0.378 51.670 52.037 0.020 0.000 0.842 125 A CB 1.359 20.366 19.000 0.011 0.000 1.350 125 A HN 1.315 nan 8.150 nan 0.000 0.459 126 A N -1.334 121.500 122.820 0.023 0.000 2.599 126 A HA 0.851 5.171 4.320 -0.000 0.000 0.294 126 A C -0.312 177.284 177.584 0.019 0.000 1.055 126 A CA 0.166 52.217 52.037 0.023 0.000 0.683 126 A CB 0.878 19.894 19.000 0.028 0.000 1.278 126 A HN 2.661 nan 8.150 nan 0.000 0.412 127 G N -0.519 108.291 108.800 0.016 0.000 2.322 127 G HA2 0.548 4.508 3.960 -0.000 0.000 0.295 127 G HA3 0.548 4.508 3.960 -0.000 0.000 0.295 127 G C -1.677 173.228 174.900 0.010 0.000 1.369 127 G CA -0.528 44.579 45.100 0.012 0.000 0.821 127 G HN 0.935 nan 8.290 nan 0.000 0.536 128 I N 0.513 121.087 120.570 0.005 0.000 2.359 128 I HA 0.582 4.752 4.170 -0.000 0.000 0.294 128 I C 0.446 176.569 176.117 0.009 0.000 0.987 128 I CA -0.679 60.623 61.300 0.004 0.000 1.225 128 I CB 1.856 39.854 38.000 -0.004 0.000 1.366 128 I HN 0.469 nan 8.210 nan 0.000 0.466 129 R N 4.487 124.996 120.500 0.016 0.000 2.480 129 R HA 0.589 4.929 4.340 -0.000 0.000 0.306 129 R C 0.623 176.935 176.300 0.020 0.000 0.958 129 R CA 0.296 56.406 56.100 0.018 0.000 0.861 129 R CB 1.482 31.796 30.300 0.023 0.000 1.171 129 R HN 0.861 nan 8.270 nan 0.000 0.445 130 G N 2.525 111.335 108.800 0.016 0.000 2.672 130 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.332 130 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.332 130 G C 0.259 175.167 174.900 0.013 0.000 1.213 130 G CA 0.809 45.919 45.100 0.016 0.000 0.980 130 G HN 0.941 nan 8.290 nan 0.000 0.548 131 S N -0.671 115.040 115.700 0.017 0.000 2.651 131 S HA 0.568 5.038 4.470 -0.000 0.000 0.246 131 S C 0.109 174.716 174.600 0.013 0.000 1.039 131 S CA 0.785 58.992 58.200 0.012 0.000 1.013 131 S CB 0.812 64.021 63.200 0.015 0.000 0.861 131 S HN 0.820 nan 8.310 nan 0.000 0.485 132 T N 3.010 117.576 114.554 0.020 0.000 2.771 132 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 132 T C -0.731 173.978 174.700 0.015 0.000 0.982 132 T CA -0.461 61.654 62.100 0.025 0.000 0.978 132 T CB 1.351 70.252 68.868 0.056 0.000 0.930 132 T HN 0.340 nan 8.240 nan 0.000 0.447 133 L N 5.522 126.744 121.223 -0.002 0.000 2.281 133 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 133 L C -0.868 176.013 176.870 0.019 0.000 1.074 133 L CA -0.137 54.700 54.840 -0.005 0.000 0.817 133 L CB 0.013 42.051 42.059 -0.036 0.000 1.168 133 L HN 0.586 nan 8.230 nan 0.000 0.434 134 I N 6.771 127.358 120.570 0.028 0.000 2.378 134 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 134 I C -0.563 175.575 176.117 0.034 0.000 0.992 134 I CA -0.411 60.916 61.300 0.044 0.000 1.154 134 I CB 1.288 39.316 38.000 0.046 0.000 1.315 134 I HN 0.487 nan 8.210 nan 0.000 0.448 135 I N 5.645 126.239 120.570 0.039 0.000 2.447 135 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 135 I C -0.596 175.544 176.117 0.039 0.000 1.023 135 I CA -0.803 60.517 61.300 0.034 0.000 1.083 135 I CB 1.551 39.569 38.000 0.029 0.000 1.245 135 I HN 0.479 nan 8.210 nan 0.000 0.434 136 N N 7.563 126.284 118.700 0.034 0.000 2.497 136 N HA 0.506 5.246 4.740 -0.000 0.000 0.271 136 N C -0.698 174.833 175.510 0.035 0.000 1.142 136 N CA 0.137 53.207 53.050 0.034 0.000 0.965 136 N CB 1.351 39.854 38.487 0.028 0.000 1.077 136 N HN 0.530 nan 8.380 nan 0.000 0.462 137 M N 1.766 121.388 119.600 0.037 0.000 2.619 137 M HA 0.448 4.928 4.480 -0.000 0.000 0.297 137 M C -2.439 173.882 176.300 0.035 0.000 1.229 137 M CA -1.968 53.353 55.300 0.036 0.000 0.860 137 M CB 2.712 35.334 32.600 0.036 0.000 1.741 137 M HN 0.163 nan 8.290 nan 0.000 0.462 138 P HA 0.116 nan 4.420 nan 0.000 0.272 138 P C 0.451 177.768 177.300 0.028 0.000 1.223 138 P CA -0.049 63.071 63.100 0.033 0.000 0.784 138 P CB 0.451 32.170 31.700 0.032 0.000 0.923 139 G N 1.428 110.243 108.800 0.025 0.000 2.534 139 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 139 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 139 G C 0.390 175.299 174.900 0.016 0.000 1.128 139 G CA -0.033 45.080 45.100 0.021 0.000 0.784 139 G HN 0.664 nan 8.290 nan 0.000 0.542 140 N N 0.747 119.454 118.700 0.012 0.000 2.518 140 N HA 0.181 4.921 4.740 -0.000 0.000 0.283 140 N C -2.282 173.234 175.510 0.011 0.000 1.119 140 N CA -1.514 51.541 53.050 0.007 0.000 0.983 140 N CB 1.988 40.475 38.487 0.000 0.000 1.139 140 N HN -0.205 nan 8.380 nan 0.000 0.465 141 P HA -0.146 nan 4.420 nan 0.000 0.217 141 P C 0.763 178.070 177.300 0.013 0.000 1.151 141 P CA 1.369 64.477 63.100 0.012 0.000 0.849 141 P CB 0.215 31.920 31.700 0.009 0.000 0.787 142 N N -1.178 117.529 118.700 0.011 0.000 2.457 142 N HA -0.011 4.729 4.740 -0.000 0.000 0.180 142 N C 1.602 177.121 175.510 0.016 0.000 1.050 142 N CA 0.992 54.050 53.050 0.013 0.000 0.906 142 N CB -0.618 37.875 38.487 0.011 0.000 0.968 142 N HN 0.066 nan 8.380 nan 0.000 0.445 143 A N 0.525 123.355 122.820 0.017 0.000 1.902 143 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 143 A C 2.342 179.939 177.584 0.022 0.000 1.181 143 A CA 1.306 53.355 52.037 0.021 0.000 0.623 143 A CB -0.715 18.298 19.000 0.022 0.000 0.818 143 A HN 0.096 nan 8.150 nan 0.000 0.443 144 V N -0.196 119.731 119.914 0.023 0.000 2.490 144 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 144 V C 2.958 179.065 176.094 0.022 0.000 1.061 144 V CA 1.785 64.099 62.300 0.024 0.000 1.064 144 V CB -1.215 30.623 31.823 0.025 0.000 0.670 144 V HN 0.619 nan 8.190 nan 0.000 0.461 145 A N -0.039 122.793 122.820 0.019 0.000 1.897 145 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 145 A C 2.182 179.777 177.584 0.019 0.000 1.181 145 A CA 1.684 53.732 52.037 0.018 0.000 0.620 145 A CB -0.387 18.622 19.000 0.016 0.000 0.821 145 A HN 0.587 nan 8.150 nan 0.000 0.443 146 E N -0.705 119.507 120.200 0.019 0.000 2.051 146 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 146 E C 2.079 178.692 176.600 0.022 0.000 0.991 146 E CA 1.461 57.873 56.400 0.020 0.000 0.799 146 E CB -0.390 29.321 29.700 0.019 0.000 0.748 146 E HN 0.660 nan 8.360 nan 0.000 0.449 147 C N 0.358 119.672 119.300 0.023 0.000 2.429 147 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 147 C C 2.677 177.683 174.990 0.026 0.000 1.262 147 C CA 0.528 59.561 59.018 0.026 0.000 1.733 147 C CB -0.552 27.205 27.740 0.027 0.000 2.010 147 C HN 0.450 nan 8.230 nan 0.000 0.483 148 M N 1.030 120.644 119.600 0.023 0.000 2.175 148 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 148 M C 2.074 178.387 176.300 0.022 0.000 1.063 148 M CA 1.525 56.838 55.300 0.022 0.000 1.119 148 M CB -0.701 31.911 32.600 0.020 0.000 1.377 148 M HN 0.436 nan 8.290 nan 0.000 0.415 149 E N -0.713 119.500 120.200 0.022 0.000 2.110 149 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 149 E C 1.805 178.420 176.600 0.025 0.000 0.988 149 E CA 1.194 57.607 56.400 0.022 0.000 0.804 149 E CB -0.082 29.630 29.700 0.020 0.000 0.745 149 E HN 0.598 nan 8.360 nan 0.000 0.458 150 A N 0.681 123.517 122.820 0.028 0.000 1.898 150 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 150 A C 2.098 179.704 177.584 0.037 0.000 1.181 150 A CA 0.900 52.958 52.037 0.034 0.000 0.620 150 A CB -0.381 18.641 19.000 0.038 0.000 0.819 150 A HN 0.271 nan 8.150 nan 0.000 0.442 151 L N -1.079 120.164 121.223 0.033 0.000 2.270 151 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 151 L C 2.304 179.190 176.870 0.025 0.000 1.104 151 L CA 0.037 54.895 54.840 0.031 0.000 0.804 151 L CB -0.370 41.705 42.059 0.025 0.000 0.937 151 L HN 0.288 nan 8.230 nan 0.000 0.450 152 L N 1.291 122.528 121.223 0.024 0.000 2.081 152 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 152 L C -0.229 176.656 176.870 0.025 0.000 1.080 152 L CA 2.163 57.017 54.840 0.023 0.000 0.754 152 L CB -1.760 40.313 42.059 0.022 0.000 0.893 152 L HN 0.109 nan 8.230 nan 0.000 0.433 153 P HA -0.130 nan 4.420 nan 0.000 0.218 153 P C 0.860 178.177 177.300 0.028 0.000 1.146 153 P CA 1.874 64.987 63.100 0.023 0.000 0.813 153 P CB 0.014 31.726 31.700 0.019 0.000 0.778 154 A N -2.630 120.210 122.820 0.033 0.000 2.427 154 A HA 0.172 4.492 4.320 -0.000 0.000 0.225 154 A C 1.604 179.219 177.584 0.051 0.000 1.257 154 A CA -0.101 51.965 52.037 0.049 0.000 0.985 154 A CB -0.792 18.234 19.000 0.043 0.000 1.136 154 A HN 0.052 nan 8.150 nan 0.000 0.538 155 L N 0.633 121.870 121.223 0.023 0.000 2.141 155 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 155 L C 2.127 178.975 176.870 -0.037 0.000 1.094 155 L CA 2.215 57.049 54.840 -0.011 0.000 0.763 155 L CB -0.457 41.593 42.059 -0.016 0.000 0.908 155 L HN 0.468 nan 8.230 nan 0.000 0.437 156 K N -1.433 118.974 120.400 0.012 0.000 2.009 156 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 156 K C 2.264 178.897 176.600 0.055 0.000 1.049 156 K CA 1.936 58.246 56.287 0.038 0.000 0.929 156 K CB -0.300 32.258 32.500 0.096 0.000 0.714 156 K HN 0.406 nan 8.250 nan 0.000 0.440 157 H N 0.016 119.079 119.070 -0.011 0.000 2.387 157 H HA 0.012 4.568 4.556 0.000 0.000 0.299 157 H C 1.669 176.978 175.328 -0.031 0.000 1.090 157 H CA 1.651 57.695 56.048 -0.006 0.000 1.332 157 H CB -0.227 29.535 29.762 0.000 0.000 1.386 157 H HN 0.395 nan 8.280 nan 0.000 0.516 158 A N 0.372 123.155 122.820 -0.063 0.000 1.892 158 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 158 A C 2.508 179.980 177.584 -0.187 0.000 1.188 158 A CA 1.783 53.747 52.037 -0.122 0.000 0.631 158 A CB -0.920 18.036 19.000 -0.074 0.000 0.822 158 A HN 0.468 nan 8.150 nan 0.000 0.447 159 L N -1.188 119.882 121.223 -0.255 0.000 2.109 159 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 159 L C 2.611 179.325 176.870 -0.260 0.000 1.086 159 L CA 1.643 56.231 54.840 -0.419 0.000 0.760 159 L CB -0.368 41.115 42.059 -0.959 0.000 0.910 159 L HN 0.440 nan 8.230 nan 0.000 0.437 160 K N 0.072 120.393 120.400 -0.132 0.000 2.026 160 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 160 K C 2.173 178.717 176.600 -0.092 0.000 1.048 160 K CA 1.476 57.765 56.287 0.004 0.000 0.929 160 K CB 0.008 32.528 32.500 0.034 0.000 0.713 160 K HN 0.293 nan 8.250 nan 0.000 0.439 161 Q N 0.154 119.815 119.800 -0.231 0.000 2.135 161 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 161 Q C 2.039 177.978 176.000 -0.103 0.000 0.981 161 Q CA 1.567 57.247 55.803 -0.205 0.000 0.856 161 Q CB -0.074 28.499 28.738 -0.275 0.000 0.902 161 Q HN 0.389 nan 8.270 nan 0.000 0.425 162 I N -0.166 120.348 120.570 -0.093 0.000 2.756 162 I HA -0.227 3.943 4.170 -0.000 0.000 0.262 162 I C 0.813 176.918 176.117 -0.019 0.000 1.225 162 I CA 0.649 61.917 61.300 -0.054 0.000 1.472 162 I CB 0.031 37.993 38.000 -0.063 0.000 1.094 162 I HN 0.156 nan 8.210 nan 0.000 0.454 163 K N -0.591 119.808 120.400 -0.001 0.000 7.977 163 K HA -0.084 4.236 4.320 -0.000 0.000 0.190 163 K C 0.023 176.665 176.600 0.070 0.000 1.585 163 K CA 1.094 57.398 56.287 0.029 0.000 0.921 163 K CB -1.687 30.821 32.500 0.014 0.000 0.380 163 K HN 0.427 nan 8.250 nan 0.000 0.430 164 G N 0.000 108.834 108.800 0.056 0.000 5.446 164 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 164 G CA 0.000 nan 45.100 nan 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925