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_C 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 0.000 176.434 176.600 -0.277 0.000 1.382 5 E CA 0.000 56.264 56.400 -0.226 0.000 0.976 5 E CB 0.000 29.509 29.700 -0.319 0.000 0.812 6 Y N 2.374 122.661 120.300 -0.022 0.000 2.326 6 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 6 Y C -0.131 175.745 175.900 -0.039 0.000 1.023 6 Y CA -0.965 57.119 58.100 -0.026 0.000 1.143 6 Y CB 1.495 39.944 38.460 -0.019 0.000 1.183 6 Y HN -0.183 nan 8.280 nan 0.000 0.485 7 K N 3.936 124.411 120.400 0.125 0.000 2.267 7 K HA 0.389 4.709 4.320 0.000 0.000 0.282 7 K C -1.007 175.584 176.600 -0.015 0.000 1.078 7 K CA -0.446 55.851 56.287 0.016 0.000 0.903 7 K CB 1.112 33.598 32.500 -0.024 0.000 1.111 7 K HN 0.359 nan 8.250 nan 0.000 0.475 8 V N 2.176 122.065 119.914 -0.041 0.000 2.472 8 V HA 0.568 4.688 4.120 0.000 0.000 0.290 8 V C -0.037 175.955 176.094 -0.171 0.000 1.037 8 V CA -0.878 61.379 62.300 -0.070 0.000 0.908 8 V CB 1.446 33.251 31.823 -0.029 0.000 0.985 8 V HN 0.848 nan 8.190 nan 0.000 0.454 9 A N 5.483 128.163 122.820 -0.234 0.000 2.386 9 A HA 0.911 5.231 4.320 0.000 0.000 0.311 9 A C -0.908 176.588 177.584 -0.147 0.000 1.068 9 A CA -0.598 51.170 52.037 -0.449 0.000 0.743 9 A CB 1.195 19.488 19.000 -1.178 0.000 1.258 9 A HN 0.746 nan 8.150 nan 0.000 0.429 10 I N 2.487 123.034 120.570 -0.038 0.000 2.418 10 I HA 0.297 4.467 4.170 0.000 0.000 0.287 10 I C -1.166 175.158 176.117 0.346 0.000 1.008 10 I CA -0.664 60.732 61.300 0.160 0.000 1.104 10 I CB 1.732 39.777 38.000 0.075 0.000 1.264 10 I HN 0.545 nan 8.210 nan 0.000 0.438 11 L N 6.541 127.979 121.223 0.358 0.000 2.287 11 L HA 0.488 4.828 4.340 0.000 0.000 0.287 11 L C -0.143 176.796 176.870 0.115 0.000 1.022 11 L CA 0.326 55.313 54.840 0.244 0.000 0.814 11 L CB 1.549 43.659 42.059 0.085 0.000 1.217 11 L HN 0.469 nan 8.230 nan 0.000 0.420 12 T N 4.878 119.484 114.554 0.087 0.000 2.743 12 T HA 0.490 4.840 4.350 0.000 0.000 0.293 12 T C -0.450 174.262 174.700 0.021 0.000 0.945 12 T CA -0.267 61.864 62.100 0.051 0.000 1.030 12 T CB 0.878 69.777 68.868 0.050 0.000 0.912 12 T HN 0.364 nan 8.240 nan 0.000 0.483 13 V N 3.695 123.617 119.914 0.013 0.000 2.347 13 V HA 0.737 4.857 4.120 0.000 0.000 0.280 13 V C 0.048 176.144 176.094 0.003 0.000 1.021 13 V CA -0.519 61.780 62.300 -0.002 0.000 0.847 13 V CB 1.198 33.017 31.823 -0.007 0.000 0.990 13 V HN 0.914 nan 8.190 nan 0.000 0.444 14 S N 2.820 118.519 115.700 -0.001 0.000 2.561 14 S HA 0.214 4.684 4.470 0.000 0.000 0.292 14 S C 0.245 174.844 174.600 -0.001 0.000 1.107 14 S CA -0.612 57.589 58.200 0.002 0.000 0.969 14 S CB 1.374 64.578 63.200 0.007 0.000 1.150 14 S HN 0.705 nan 8.310 nan 0.000 0.451 15 D N 3.116 123.514 120.400 -0.003 0.000 2.116 15 D HA -0.099 4.541 4.640 0.000 0.000 0.193 15 D C 1.809 178.108 176.300 -0.002 0.000 0.998 15 D CA 2.134 56.132 54.000 -0.004 0.000 0.836 15 D CB -0.330 40.468 40.800 -0.003 0.000 0.951 15 D HN 0.683 nan 8.370 nan 0.000 0.449 16 T N 0.603 115.157 114.554 -0.000 0.000 2.635 16 T HA -0.132 4.218 4.350 0.000 0.000 0.267 16 T C 2.230 176.931 174.700 0.002 0.000 1.040 16 T CA 1.396 63.497 62.100 0.001 0.000 1.156 16 T CB -0.438 68.430 68.868 0.001 0.000 0.863 16 T HN -0.024 nan 8.240 nan 0.000 0.430 17 V N 1.121 121.037 119.914 0.004 0.000 2.358 17 V HA -0.132 3.988 4.120 0.000 0.000 0.246 17 V C 2.695 178.792 176.094 0.006 0.000 1.047 17 V CA 1.890 64.194 62.300 0.007 0.000 1.035 17 V CB -0.836 30.994 31.823 0.011 0.000 0.658 17 V HN 0.530 nan 8.190 nan 0.000 0.452 18 S N 0.467 116.169 115.700 0.003 0.000 2.399 18 S HA -0.134 4.336 4.470 0.000 0.000 0.231 18 S C 1.943 176.543 174.600 0.000 0.000 1.022 18 S CA 1.462 59.662 58.200 0.001 0.000 0.983 18 S CB -0.287 62.910 63.200 -0.006 0.000 0.803 18 S HN 0.604 nan 8.310 nan 0.000 0.480 19 A N -0.245 122.575 122.820 -0.000 0.000 2.206 19 A HA 0.456 4.776 4.320 0.000 0.000 0.211 19 A C 1.790 179.375 177.584 0.001 0.000 1.158 19 A CA 1.015 53.052 52.037 -0.000 0.000 0.761 19 A CB -1.154 17.846 19.000 -0.001 0.000 0.801 19 A HN 1.440 nan 8.150 nan 0.000 0.473 20 G N -2.094 106.708 108.800 0.003 0.000 2.159 20 G HA2 -0.103 3.857 3.960 0.000 0.000 0.256 20 G HA3 -0.103 3.857 3.960 0.000 0.000 0.256 20 G C 1.037 175.939 174.900 0.003 0.000 0.977 20 G CA 0.754 45.857 45.100 0.004 0.000 0.652 20 G HN 1.451 nan 8.290 nan 0.000 0.531 21 A N -0.417 122.405 122.820 0.002 0.000 2.206 21 A HA 0.620 4.940 4.320 0.000 0.000 0.211 21 A C 1.483 179.068 177.584 0.002 0.000 1.158 21 A CA 1.689 53.727 52.037 0.002 0.000 0.761 21 A CB 0.007 19.008 19.000 0.001 0.000 0.801 21 A HN 2.133 nan 8.150 nan 0.000 0.473 22 G N -1.045 107.757 108.800 0.003 0.000 2.601 22 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 22 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 22 G C -3.441 171.462 174.900 0.006 0.000 1.456 22 G CA -0.723 44.379 45.100 0.004 0.000 0.804 22 G HN -0.013 nan 8.290 nan 0.000 0.499 23 P HA 0.329 nan 4.420 nan 0.000 0.278 23 P C -1.282 176.024 177.300 0.011 0.000 1.258 23 P CA -0.327 62.778 63.100 0.009 0.000 0.811 23 P CB 1.743 33.447 31.700 0.007 0.000 1.063 24 D N 0.878 121.286 120.400 0.014 0.000 2.347 24 D HA 0.123 4.763 4.640 0.000 0.000 0.235 24 D C 0.868 177.178 176.300 0.016 0.000 1.149 24 D CA -0.194 53.816 54.000 0.017 0.000 0.850 24 D CB 0.462 41.276 40.800 0.024 0.000 1.061 24 D HN 0.186 nan 8.370 nan 0.000 0.487 25 R N 1.752 122.260 120.500 0.013 0.000 2.254 25 R HA 0.095 4.435 4.340 0.000 0.000 0.195 25 R C 1.450 177.759 176.300 0.014 0.000 0.957 25 R CA 0.197 56.304 56.100 0.012 0.000 1.024 25 R CB 0.468 30.773 30.300 0.008 0.000 0.952 25 R HN 0.277 nan 8.270 nan 0.000 0.484 26 S N -0.254 115.457 115.700 0.017 0.000 2.427 26 S HA 0.050 4.520 4.470 0.000 0.000 0.224 26 S C 1.910 176.525 174.600 0.026 0.000 1.047 26 S CA 0.607 58.820 58.200 0.020 0.000 0.953 26 S CB 0.090 63.303 63.200 0.022 0.000 0.824 26 S HN 0.488 nan 8.310 nan 0.000 0.502 27 G N 3.847 112.665 108.800 0.030 0.000 2.672 27 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 27 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 27 G C -0.529 174.388 174.900 0.028 0.000 1.238 27 G CA 1.485 46.607 45.100 0.036 0.000 0.791 27 G HN 0.452 nan 8.290 nan 0.000 0.606 28 P HA -0.101 nan 4.420 nan 0.000 0.216 28 P C 1.693 179.002 177.300 0.016 0.000 1.150 28 P CA 1.206 64.316 63.100 0.018 0.000 0.837 28 P CB -0.079 31.630 31.700 0.015 0.000 0.786 29 R N 0.414 120.924 120.500 0.016 0.000 2.083 29 R HA -0.057 4.283 4.340 0.000 0.000 0.237 29 R C 2.542 178.852 176.300 0.017 0.000 1.137 29 R CA 1.983 58.093 56.100 0.015 0.000 0.951 29 R CB -1.866 28.444 30.300 0.015 0.000 0.851 29 R HN 0.152 nan 8.270 nan 0.000 0.434 30 A N -0.204 122.628 122.820 0.021 0.000 1.883 30 A HA -0.137 4.183 4.320 0.000 0.000 0.217 30 A C 2.366 179.961 177.584 0.018 0.000 1.186 30 A CA 1.837 53.888 52.037 0.022 0.000 0.624 30 A CB -0.811 18.207 19.000 0.030 0.000 0.822 30 A HN 0.130 nan 8.150 nan 0.000 0.444 31 V N 0.152 120.076 119.914 0.016 0.000 2.287 31 V HA -0.247 3.873 4.120 0.000 0.000 0.248 31 V C 2.950 179.049 176.094 0.008 0.000 1.053 31 V CA 2.494 64.800 62.300 0.009 0.000 1.027 31 V CB -0.811 31.017 31.823 0.007 0.000 0.646 31 V HN 0.770 nan 8.190 nan 0.000 0.447 32 S N -0.636 115.070 115.700 0.010 0.000 2.387 32 S HA -0.132 4.338 4.470 0.000 0.000 0.226 32 S C 1.973 176.580 174.600 0.011 0.000 1.026 32 S CA 1.663 59.868 58.200 0.009 0.000 0.972 32 S CB -0.136 63.069 63.200 0.009 0.000 0.814 32 S HN 0.300 nan 8.310 nan 0.000 0.477 33 V N 1.656 121.578 119.914 0.013 0.000 2.295 33 V HA -0.130 3.990 4.120 0.000 0.000 0.246 33 V C 2.632 178.735 176.094 0.015 0.000 1.049 33 V CA 1.848 64.156 62.300 0.014 0.000 1.024 33 V CB -0.797 31.036 31.823 0.016 0.000 0.648 33 V HN 0.463 nan 8.190 nan 0.000 0.447 34 V N 0.221 120.144 119.914 0.015 0.000 2.255 34 V HA -0.338 3.782 4.120 0.000 0.000 0.247 34 V C 2.316 178.420 176.094 0.017 0.000 1.051 34 V CA 2.563 64.873 62.300 0.016 0.000 1.018 34 V CB -0.766 31.065 31.823 0.012 0.000 0.641 34 V HN 0.595 nan 8.190 nan 0.000 0.445 35 D N 0.381 120.789 120.400 0.012 0.000 2.116 35 D HA -0.173 4.467 4.640 0.000 0.000 0.193 35 D C 2.167 178.475 176.300 0.012 0.000 0.998 35 D CA 1.784 55.790 54.000 0.010 0.000 0.836 35 D CB -0.135 40.669 40.800 0.006 0.000 0.951 35 D HN 0.557 nan 8.370 nan 0.000 0.449 36 S N -1.770 113.938 115.700 0.013 0.000 2.631 36 S HA 0.126 4.596 4.470 0.000 0.000 0.217 36 S C 1.384 175.993 174.600 0.016 0.000 0.958 36 S CA 0.079 58.287 58.200 0.013 0.000 0.920 36 S CB 0.332 63.538 63.200 0.011 0.000 0.776 36 S HN 0.005 nan 8.310 nan 0.000 0.517 37 S N 0.755 116.467 115.700 0.020 0.000 2.539 37 S HA 0.235 4.705 4.470 0.000 0.000 0.221 37 S C 1.590 176.210 174.600 0.033 0.000 0.987 37 S CA 0.279 58.494 58.200 0.025 0.000 0.929 37 S CB 0.031 63.246 63.200 0.025 0.000 0.832 37 S HN 0.613 nan 8.310 nan 0.000 0.492 38 S N 2.437 118.156 115.700 0.032 0.000 2.368 38 S HA -0.238 4.232 4.470 0.000 0.000 0.226 38 S C 1.874 176.501 174.600 0.045 0.000 1.044 38 S CA 1.560 59.784 58.200 0.040 0.000 1.062 38 S CB -0.268 62.947 63.200 0.025 0.000 0.931 38 S HN 0.581 nan 8.310 nan 0.000 0.440 39 E N 0.319 120.538 120.200 0.032 0.000 2.038 39 E HA -0.159 4.191 4.350 0.000 0.000 0.195 39 E C 2.239 178.864 176.600 0.042 0.000 1.000 39 E CA 1.061 57.479 56.400 0.030 0.000 0.803 39 E CB -0.166 29.546 29.700 0.020 0.000 0.750 39 E HN 0.391 nan 8.360 nan 0.000 0.448 40 K N 0.270 120.694 120.400 0.040 0.000 2.211 40 K HA -0.105 4.215 4.320 0.000 0.000 0.204 40 K C 1.996 178.633 176.600 0.061 0.000 1.047 40 K CA 0.613 56.926 56.287 0.043 0.000 0.935 40 K CB -0.089 32.431 32.500 0.033 0.000 0.728 40 K HN 0.236 nan 8.250 nan 0.000 0.452 41 L N -0.105 121.164 121.223 0.076 0.000 2.612 41 L HA 0.074 4.414 4.340 0.000 0.000 0.230 41 L C 0.839 177.835 176.870 0.210 0.000 1.140 41 L CA 0.226 55.132 54.840 0.109 0.000 0.896 41 L CB 0.024 42.144 42.059 0.100 0.000 1.065 41 L HN 0.307 nan 8.230 nan 0.000 0.447 42 G N 0.170 109.065 108.800 0.158 0.000 2.160 42 G HA2 -0.136 3.824 3.960 0.000 0.000 0.244 42 G HA3 -0.136 3.824 3.960 0.000 0.000 0.244 42 G C 0.597 175.534 174.900 0.062 0.000 1.022 42 G CA 0.071 45.261 45.100 0.150 0.000 0.741 42 G HN 0.775 nan 8.290 nan 0.000 0.508 43 G N -1.830 107.005 108.800 0.058 0.000 3.110 43 G HA2 0.519 4.479 3.960 0.000 0.000 0.506 43 G HA3 0.519 4.479 3.960 0.000 0.000 0.506 43 G C 0.042 174.961 174.900 0.033 0.000 1.077 43 G CA 0.798 45.896 45.100 -0.003 0.000 0.960 43 G HN 2.442 nan 8.290 nan 0.000 0.434 44 A N 2.471 125.337 122.820 0.077 0.000 2.515 44 A HA 0.960 5.280 4.320 0.000 0.000 0.298 44 A C -0.285 177.327 177.584 0.047 0.000 1.059 44 A CA -0.374 51.730 52.037 0.111 0.000 0.698 44 A CB 2.195 21.296 19.000 0.168 0.000 1.289 44 A HN 1.093 nan 8.150 nan 0.000 0.404 45 K N 1.801 122.220 120.400 0.031 0.000 2.513 45 K HA 0.526 4.846 4.320 0.000 0.000 0.251 45 K C -1.527 175.062 176.600 -0.018 0.000 0.939 45 K CA -0.498 55.790 56.287 0.001 0.000 0.793 45 K CB 2.103 34.596 32.500 -0.012 0.000 1.241 45 K HN 0.515 nan 8.250 nan 0.000 0.431 46 V N 4.369 124.267 119.914 -0.027 0.000 2.470 46 V HA 0.061 4.181 4.120 0.000 0.000 0.276 46 V C 0.844 176.896 176.094 -0.070 0.000 1.040 46 V CA -0.101 62.167 62.300 -0.054 0.000 1.008 46 V CB 1.128 32.927 31.823 -0.040 0.000 0.990 46 V HN 0.664 nan 8.190 nan 0.000 0.477 47 V N 3.894 123.740 119.914 -0.114 0.000 3.604 47 V HA 0.596 4.716 4.120 0.000 0.000 0.277 47 V C 0.594 176.595 176.094 -0.157 0.000 1.399 47 V CA 1.013 63.242 62.300 -0.118 0.000 1.034 47 V CB 0.714 32.464 31.823 -0.121 0.000 0.824 47 V HN 0.970 nan 8.190 nan 0.000 0.439 48 A N -0.318 122.370 122.820 -0.219 0.000 2.577 48 A HA 0.704 5.024 4.320 0.000 0.000 0.297 48 A C -0.362 177.102 177.584 -0.200 0.000 1.060 48 A CA 0.212 52.107 52.037 -0.237 0.000 0.697 48 A CB 1.503 20.248 19.000 -0.425 0.000 1.281 48 A HN 0.217 nan 8.150 nan 0.000 0.402 49 T N -1.102 113.450 114.554 -0.003 0.000 2.901 49 T HA 0.995 5.345 4.350 0.000 0.000 0.293 49 T C -0.305 174.590 174.700 0.325 0.000 1.084 49 T CA -0.158 62.032 62.100 0.150 0.000 1.008 49 T CB 1.818 70.745 68.868 0.099 0.000 1.170 49 T HN 2.435 nan 8.240 nan 0.000 0.509 50 A N 0.770 123.830 122.820 0.401 0.000 2.606 50 A HA 0.761 5.081 4.320 0.000 0.000 0.293 50 A C -1.373 176.285 177.584 0.124 0.000 1.082 50 A CA -0.815 51.370 52.037 0.248 0.000 0.685 50 A CB 1.711 20.846 19.000 0.225 0.000 1.284 50 A HN 1.007 nan 8.150 nan 0.000 0.408 51 V N 1.174 121.122 119.914 0.057 0.000 2.540 51 V HA 0.713 4.833 4.120 0.000 0.000 0.302 51 V C -0.122 175.964 176.094 -0.014 0.000 1.035 51 V CA -0.383 61.931 62.300 0.024 0.000 0.873 51 V CB 1.397 33.236 31.823 0.027 0.000 0.992 51 V HN 1.379 nan 8.190 nan 0.000 0.428 52 V N 2.922 122.818 119.914 -0.030 0.000 3.040 52 V HA 0.808 4.928 4.120 0.000 0.000 0.312 52 V C -2.720 173.357 176.094 -0.029 0.000 1.115 52 V CA -2.481 59.792 62.300 -0.045 0.000 0.998 52 V CB 2.246 34.019 31.823 -0.082 0.000 1.042 52 V HN 0.657 nan 8.190 nan 0.000 0.433 53 P HA 0.229 nan 4.420 nan 0.000 0.275 53 P C -0.679 176.607 177.300 -0.023 0.000 1.266 53 P CA -0.169 62.919 63.100 -0.020 0.000 0.793 53 P CB 0.524 32.212 31.700 -0.019 0.000 1.074 54 D N 0.958 121.348 120.400 -0.016 0.000 2.671 54 D HA 0.111 4.751 4.640 0.000 0.000 0.228 54 D C -0.145 176.143 176.300 -0.019 0.000 1.102 54 D CA 0.752 54.742 54.000 -0.016 0.000 1.044 54 D CB -0.131 40.664 40.800 -0.008 0.000 1.113 54 D HN 0.344 nan 8.370 nan 0.000 0.480 55 E N -0.108 120.076 120.200 -0.027 0.000 2.275 55 E HA 0.104 4.454 4.350 0.000 0.000 0.270 55 E C 1.429 178.008 176.600 -0.035 0.000 0.882 55 E CA -0.594 55.789 56.400 -0.028 0.000 0.758 55 E CB 2.413 32.097 29.700 -0.028 0.000 1.195 55 E HN -0.036 nan 8.360 nan 0.000 0.419 56 V N 0.543 120.438 119.914 -0.032 0.000 2.332 56 V HA -0.237 3.883 4.120 0.000 0.000 0.248 56 V C 1.588 177.657 176.094 -0.042 0.000 1.055 56 V CA 1.375 63.654 62.300 -0.035 0.000 1.038 56 V CB -0.327 31.478 31.823 -0.030 0.000 0.651 56 V HN 0.563 nan 8.190 nan 0.000 0.450 57 E N 0.644 120.821 120.200 -0.039 0.000 2.051 57 E HA -0.150 4.200 4.350 0.000 0.000 0.192 57 E C 2.452 179.018 176.600 -0.058 0.000 0.991 57 E CA 1.281 57.656 56.400 -0.043 0.000 0.799 57 E CB -0.453 29.226 29.700 -0.035 0.000 0.748 57 E HN 0.542 nan 8.360 nan 0.000 0.449 58 R N 0.399 120.864 120.500 -0.059 0.000 2.096 58 R HA -0.047 4.293 4.340 0.000 0.000 0.235 58 R C 2.523 178.759 176.300 -0.108 0.000 1.127 58 R CA 0.714 56.767 56.100 -0.078 0.000 0.968 58 R CB -0.744 29.517 30.300 -0.065 0.000 0.861 58 R HN 0.285 nan 8.270 nan 0.000 0.440 59 I N 0.858 121.372 120.570 -0.094 0.000 2.193 59 I HA -0.243 3.927 4.170 0.000 0.000 0.240 59 I C 2.381 178.425 176.117 -0.122 0.000 1.084 59 I CA 1.262 62.495 61.300 -0.112 0.000 1.365 59 I CB -0.322 37.632 38.000 -0.077 0.000 1.064 59 I HN 0.055 nan 8.210 nan 0.000 0.410 60 K N 0.731 121.079 120.400 -0.087 0.000 2.059 60 K HA -0.251 4.069 4.320 0.000 0.000 0.212 60 K C 1.789 178.331 176.600 -0.096 0.000 1.050 60 K CA 2.080 58.322 56.287 -0.076 0.000 0.927 60 K CB -0.370 32.099 32.500 -0.052 0.000 0.714 60 K HN 0.292 nan 8.250 nan 0.000 0.447 61 D N 0.700 121.037 120.400 -0.105 0.000 2.104 61 D HA -0.154 4.486 4.640 0.000 0.000 0.194 61 D C 1.893 178.089 176.300 -0.173 0.000 0.994 61 D CA 0.943 54.878 54.000 -0.110 0.000 0.830 61 D CB -0.130 40.611 40.800 -0.097 0.000 0.959 61 D HN 0.104 nan 8.370 nan 0.000 0.452 62 I N 0.605 121.009 120.570 -0.277 0.000 2.252 62 I HA -0.175 3.995 4.170 0.000 0.000 0.245 62 I C 2.487 178.311 176.117 -0.489 0.000 1.102 62 I CA 0.681 61.662 61.300 -0.532 0.000 1.385 62 I CB -0.775 36.777 38.000 -0.746 0.000 1.064 62 I HN 0.069 nan 8.210 nan 0.000 0.414 63 L N -0.018 121.037 121.223 -0.281 0.000 2.046 63 L HA -0.251 4.089 4.340 0.000 0.000 0.208 63 L C 2.648 179.506 176.870 -0.019 0.000 1.077 63 L CA 1.385 56.164 54.840 -0.102 0.000 0.747 63 L CB -0.634 41.392 42.059 -0.055 0.000 0.896 63 L HN 0.306 nan 8.230 nan 0.000 0.432 64 Q N -0.008 119.764 119.800 -0.047 0.000 2.020 64 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 64 Q C 2.287 178.301 176.000 0.024 0.000 0.982 64 Q CA 1.752 57.551 55.803 -0.008 0.000 0.838 64 Q CB -0.096 28.629 28.738 -0.021 0.000 0.899 64 Q HN 0.327 nan 8.270 nan 0.000 0.423 65 K N -0.191 120.206 120.400 -0.006 0.000 2.009 65 K HA -0.195 4.125 4.320 0.000 0.000 0.210 65 K C 1.739 178.465 176.600 0.209 0.000 1.049 65 K CA 1.531 57.854 56.287 0.059 0.000 0.929 65 K CB -0.079 32.425 32.500 0.006 0.000 0.714 65 K HN 0.241 nan 8.250 nan 0.000 0.440 66 W N 0.914 122.216 121.300 0.005 0.000 2.402 66 W HA -0.026 4.634 4.660 -0.000 0.000 0.286 66 W C 2.344 178.867 176.519 0.007 0.000 1.221 66 W CA 0.656 58.005 57.345 0.006 0.000 1.257 66 W CB -0.804 28.660 29.460 0.006 0.000 1.120 66 W HN 0.126 nan 8.180 nan 0.000 0.551 67 S N -0.247 115.589 115.700 0.226 0.000 2.371 67 S HA -0.103 4.367 4.470 0.000 0.000 0.221 67 S C 1.296 175.950 174.600 0.090 0.000 1.036 67 S CA 1.379 59.656 58.200 0.129 0.000 0.965 67 S CB -0.215 63.040 63.200 0.092 0.000 0.845 67 S HN 0.098 nan 8.310 nan 0.000 0.475 68 D N 0.805 121.253 120.400 0.080 0.000 2.162 68 D HA 0.072 4.712 4.640 0.000 0.000 0.205 68 D C 2.003 178.337 176.300 0.057 0.000 0.964 68 D CA 0.681 54.714 54.000 0.055 0.000 0.847 68 D CB -0.283 40.541 40.800 0.040 0.000 0.988 68 D HN 0.205 nan 8.370 nan 0.000 0.480 69 V N 1.277 121.236 119.914 0.075 0.000 2.436 69 V HA -0.059 4.061 4.120 0.000 0.000 0.240 69 V C 1.506 177.643 176.094 0.071 0.000 1.040 69 V CA 1.246 63.587 62.300 0.069 0.000 1.052 69 V CB -0.171 31.696 31.823 0.074 0.000 0.707 69 V HN 0.009 nan 8.190 nan 0.000 0.469 70 D N -0.325 120.135 120.400 0.100 0.000 2.347 70 D HA -0.001 4.639 4.640 0.000 0.000 0.213 70 D C 0.553 176.872 176.300 0.031 0.000 0.985 70 D CA 0.225 54.263 54.000 0.063 0.000 0.879 70 D CB -0.051 40.789 40.800 0.066 0.000 0.919 70 D HN 0.548 nan 8.370 nan 0.000 0.526 71 E N 0.618 120.849 120.200 0.052 0.000 2.230 71 E HA -0.183 4.167 4.350 0.000 0.000 0.206 71 E C -0.124 176.487 176.600 0.019 0.000 1.309 71 E CA 0.036 56.459 56.400 0.038 0.000 0.697 71 E CB -0.655 29.062 29.700 0.029 0.000 1.146 71 E HN 0.224 nan 8.360 nan 0.000 0.363 72 M N 0.466 120.074 119.600 0.014 0.000 2.245 72 M HA 0.023 4.503 4.480 0.000 0.000 0.330 72 M C 1.341 177.648 176.300 0.012 0.000 1.098 72 M CA 0.634 55.920 55.300 -0.022 0.000 1.172 72 M CB 0.240 32.803 32.600 -0.061 0.000 1.467 72 M HN 0.060 nan 8.290 nan 0.000 0.454 73 D N 0.816 121.223 120.400 0.012 0.000 2.240 73 D HA 0.121 4.761 4.640 0.000 0.000 0.206 73 D C 0.010 176.293 176.300 -0.028 0.000 0.963 73 D CA 0.788 54.794 54.000 0.011 0.000 0.863 73 D CB 0.529 41.370 40.800 0.069 0.000 0.973 73 D HN 0.287 nan 8.370 nan 0.000 0.501 74 L N 0.848 122.058 121.223 -0.023 0.000 2.505 74 L HA 0.401 4.741 4.340 0.000 0.000 0.266 74 L C -1.725 175.149 176.870 0.007 0.000 0.954 74 L CA -0.446 54.381 54.840 -0.022 0.000 0.852 74 L CB 2.104 44.134 42.059 -0.049 0.000 1.282 74 L HN -0.228 nan 8.230 nan 0.000 0.403 75 I N 5.797 126.401 120.570 0.056 0.000 2.406 75 I HA 0.436 4.606 4.170 0.000 0.000 0.290 75 I C -0.845 175.336 176.117 0.106 0.000 0.999 75 I CA -0.611 60.766 61.300 0.128 0.000 1.124 75 I CB 1.757 39.903 38.000 0.243 0.000 1.289 75 I HN 0.443 nan 8.210 nan 0.000 0.441 76 L N 5.775 127.065 121.223 0.112 0.000 2.296 76 L HA 0.503 4.843 4.340 0.000 0.000 0.286 76 L C 0.284 177.225 176.870 0.119 0.000 1.023 76 L CA -0.548 54.346 54.840 0.089 0.000 0.812 76 L CB 1.903 43.999 42.059 0.062 0.000 1.223 76 L HN 0.621 nan 8.230 nan 0.000 0.421 77 T N 1.309 115.917 114.554 0.089 0.000 2.929 77 T HA 0.745 5.095 4.350 0.000 0.000 0.284 77 T C -0.473 174.262 174.700 0.057 0.000 1.014 77 T CA -0.782 61.364 62.100 0.077 0.000 1.051 77 T CB 1.460 70.357 68.868 0.049 0.000 1.028 77 T HN 0.370 nan 8.240 nan 0.000 0.485 78 L N 2.039 123.292 121.223 0.051 0.000 2.376 78 L HA 0.741 5.081 4.340 0.000 0.000 0.275 78 L C 0.662 177.550 176.870 0.031 0.000 0.987 78 L CA -0.702 54.163 54.840 0.041 0.000 0.828 78 L CB 1.138 43.222 42.059 0.042 0.000 1.249 78 L HN 1.316 nan 8.230 nan 0.000 0.409 79 G N 1.060 109.877 108.800 0.028 0.000 2.612 79 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 79 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 79 G C 0.322 175.235 174.900 0.022 0.000 1.274 79 G CA -0.212 44.902 45.100 0.024 0.000 0.849 79 G HN 1.332 nan 8.290 nan 0.000 0.595 80 G N -1.633 107.181 108.800 0.022 0.000 2.147 80 G HA2 0.095 4.055 3.960 0.000 0.000 0.244 80 G HA3 0.095 4.055 3.960 0.000 0.000 0.244 80 G C 1.083 175.998 174.900 0.026 0.000 1.005 80 G CA 1.707 46.819 45.100 0.019 0.000 0.713 80 G HN 2.562 nan 8.290 nan 0.000 0.515 81 T N -2.645 111.935 114.554 0.042 0.000 3.044 81 T HA 0.562 4.912 4.350 0.000 0.000 0.260 81 T C 1.492 176.254 174.700 0.103 0.000 1.019 81 T CA 1.049 63.182 62.100 0.056 0.000 0.921 81 T CB 1.136 70.036 68.868 0.054 0.000 1.053 81 T HN 1.187 nan 8.240 nan 0.000 0.533 82 G N 0.524 109.399 108.800 0.125 0.000 2.531 82 G HA2 0.492 4.452 3.960 0.000 0.000 0.253 82 G HA3 0.492 4.452 3.960 0.000 0.000 0.253 82 G C -0.195 174.894 174.900 0.316 0.000 1.439 82 G CA -0.705 44.540 45.100 0.242 0.000 1.056 82 G HN 0.150 nan 8.290 nan 0.000 0.555 83 F N -0.047 119.909 119.950 0.009 0.000 2.746 83 F HA 0.254 4.781 4.527 0.000 0.000 0.297 83 F C 1.976 177.778 175.800 0.004 0.000 1.113 83 F CA -0.380 57.625 58.000 0.009 0.000 1.367 83 F CB -0.396 38.613 39.000 0.015 0.000 1.111 83 F HN 0.062 nan 8.300 nan 0.000 0.590 84 T N 4.058 118.714 114.554 0.171 0.000 2.923 84 T HA -0.056 4.294 4.350 0.000 0.000 0.304 84 T C -1.214 173.512 174.700 0.044 0.000 1.044 84 T CA -0.525 61.625 62.100 0.084 0.000 1.141 84 T CB 0.653 69.556 68.868 0.059 0.000 1.023 84 T HN -0.009 nan 8.240 nan 0.000 0.533 85 P HA -0.058 nan 4.420 nan 0.000 0.222 85 P C 1.373 178.673 177.300 0.000 0.000 1.147 85 P CA 0.800 63.904 63.100 0.006 0.000 0.790 85 P CB 0.247 31.950 31.700 0.006 0.000 0.780 86 R N -0.331 120.173 120.500 0.006 0.000 2.200 86 R HA 0.041 4.381 4.340 0.000 0.000 0.208 86 R C 0.110 176.410 176.300 0.001 0.000 1.033 86 R CA 0.457 56.558 56.100 0.001 0.000 1.000 86 R CB -0.799 29.503 30.300 0.003 0.000 0.906 86 R HN 0.268 nan 8.270 nan 0.000 0.462 87 D N 1.785 122.190 120.400 0.009 0.000 2.359 87 D HA -0.020 4.620 4.640 0.000 0.000 0.273 87 D C 1.081 177.376 176.300 -0.007 0.000 1.362 87 D CA 0.332 54.338 54.000 0.010 0.000 1.010 87 D CB 0.789 41.609 40.800 0.033 0.000 1.090 87 D HN 0.006 nan 8.370 nan 0.000 0.521 88 V N -0.026 119.882 119.914 -0.011 0.000 3.346 88 V HA 0.054 4.174 4.120 0.000 0.000 0.309 88 V C 1.635 177.718 176.094 -0.018 0.000 1.457 88 V CA -0.247 62.042 62.300 -0.020 0.000 1.069 88 V CB 0.422 32.232 31.823 -0.022 0.000 0.944 88 V HN 0.185 nan 8.190 nan 0.000 0.449 89 T N 2.310 116.857 114.554 -0.011 0.000 2.684 89 T HA -0.054 4.296 4.350 0.000 0.000 0.267 89 T C -0.215 174.479 174.700 -0.009 0.000 1.036 89 T CA 2.705 64.799 62.100 -0.010 0.000 1.148 89 T CB -1.046 67.822 68.868 -0.000 0.000 0.863 89 T HN 0.525 nan 8.240 nan 0.000 0.436 90 P HA -0.017 nan 4.420 nan 0.000 0.216 90 P C 1.278 178.569 177.300 -0.015 0.000 1.153 90 P CA 1.060 64.156 63.100 -0.007 0.000 0.848 90 P CB -0.023 31.672 31.700 -0.009 0.000 0.787 91 E N -0.100 120.087 120.200 -0.022 0.000 2.077 91 E HA -0.134 4.216 4.350 0.000 0.000 0.193 91 E C 2.161 178.748 176.600 -0.022 0.000 0.989 91 E CA 1.560 57.945 56.400 -0.024 0.000 0.800 91 E CB -1.356 28.327 29.700 -0.030 0.000 0.746 91 E HN 0.135 nan 8.360 nan 0.000 0.452 92 A N 0.258 123.064 122.820 -0.023 0.000 1.877 92 A HA -0.209 4.111 4.320 0.000 0.000 0.216 92 A C 2.381 179.951 177.584 -0.022 0.000 1.186 92 A CA 2.152 54.173 52.037 -0.027 0.000 0.620 92 A CB -1.054 17.926 19.000 -0.034 0.000 0.822 92 A HN 0.288 nan 8.150 nan 0.000 0.443 93 T N -0.174 114.370 114.554 -0.016 0.000 2.746 93 T HA -0.121 4.229 4.350 0.000 0.000 0.267 93 T C 1.934 176.631 174.700 -0.005 0.000 1.039 93 T CA 1.761 63.856 62.100 -0.008 0.000 1.142 93 T CB -0.192 68.677 68.868 0.000 0.000 0.866 93 T HN 0.534 nan 8.240 nan 0.000 0.444 94 K N 0.818 121.215 120.400 -0.007 0.000 2.097 94 K HA -0.035 4.285 4.320 0.000 0.000 0.206 94 K C 2.381 178.977 176.600 -0.007 0.000 1.049 94 K CA 0.871 57.155 56.287 -0.005 0.000 0.933 94 K CB 0.038 32.533 32.500 -0.008 0.000 0.717 94 K HN 0.096 nan 8.250 nan 0.000 0.442 95 K N 0.360 120.753 120.400 -0.011 0.000 2.209 95 K HA -0.103 4.217 4.320 0.000 0.000 0.204 95 K C 2.035 178.630 176.600 -0.009 0.000 1.048 95 K CA 1.479 57.760 56.287 -0.011 0.000 0.940 95 K CB -0.040 32.451 32.500 -0.016 0.000 0.729 95 K HN 0.246 nan 8.250 nan 0.000 0.451 96 V N -0.869 119.041 119.914 -0.008 0.000 3.621 96 V HA 0.153 4.273 4.120 0.000 0.000 0.263 96 V C 0.990 177.085 176.094 0.002 0.000 1.272 96 V CA -0.408 61.889 62.300 -0.005 0.000 1.080 96 V CB -0.573 31.244 31.823 -0.009 0.000 0.816 96 V HN 0.131 nan 8.190 nan 0.000 0.451 97 I N -0.709 119.863 120.570 0.004 0.000 2.823 97 I HA 0.446 4.616 4.170 0.000 0.000 0.290 97 I C 1.078 177.198 176.117 0.005 0.000 1.091 97 I CA 0.289 61.593 61.300 0.007 0.000 1.365 97 I CB 0.720 38.725 38.000 0.009 0.000 1.427 97 I HN 0.056 nan 8.210 nan 0.000 0.583 98 E N 2.213 122.417 120.200 0.006 0.000 2.290 98 E HA 0.254 4.604 4.350 0.000 0.000 0.199 98 E C -0.187 176.415 176.600 0.003 0.000 0.912 98 E CA 0.051 56.453 56.400 0.004 0.000 0.924 98 E CB 0.443 30.146 29.700 0.005 0.000 0.901 98 E HN 0.552 nan 8.360 nan 0.000 0.487 99 R N 1.718 122.220 120.500 0.003 0.000 2.451 99 R HA 0.287 4.627 4.340 0.000 0.000 0.307 99 R C -0.929 175.373 176.300 0.004 0.000 0.965 99 R CA -0.287 55.815 56.100 0.002 0.000 0.865 99 R CB 1.861 32.161 30.300 -0.000 0.000 1.174 99 R HN 0.044 nan 8.270 nan 0.000 0.455 100 E N 1.256 121.460 120.200 0.007 0.000 2.404 100 E HA 0.024 4.374 4.350 0.000 0.000 0.261 100 E C 0.090 176.696 176.600 0.011 0.000 1.074 100 E CA 0.322 56.729 56.400 0.011 0.000 0.917 100 E CB 0.731 30.439 29.700 0.014 0.000 0.965 100 E HN 0.494 nan 8.360 nan 0.000 0.433 101 T N -0.676 113.888 114.554 0.016 0.000 3.427 101 T HA 0.228 4.578 4.350 0.000 0.000 0.306 101 T C -2.077 172.643 174.700 0.033 0.000 1.733 101 T CA -1.608 60.502 62.100 0.017 0.000 1.599 101 T CB 0.700 69.575 68.868 0.012 0.000 0.964 101 T HN 0.212 nan 8.240 nan 0.000 0.701 102 P HA 0.013 nan 4.420 nan 0.000 0.222 102 P C 1.848 179.207 177.300 0.098 0.000 1.147 102 P CA 0.744 63.883 63.100 0.066 0.000 0.790 102 P CB -0.267 31.469 31.700 0.060 0.000 0.780 103 G N 0.779 109.615 108.800 0.060 0.000 2.422 103 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 103 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 103 G C 1.638 176.602 174.900 0.108 0.000 1.146 103 G CA 0.393 45.529 45.100 0.060 0.000 0.769 103 G HN 0.230 nan 8.290 nan 0.000 0.547 104 L N -0.134 121.135 121.223 0.077 0.000 2.083 104 L HA -0.015 4.325 4.340 0.000 0.000 0.209 104 L C 2.871 179.797 176.870 0.092 0.000 1.083 104 L CA 0.619 55.502 54.840 0.072 0.000 0.752 104 L CB -0.442 41.644 42.059 0.044 0.000 0.899 104 L HN 0.199 nan 8.230 nan 0.000 0.433 105 L N -1.429 119.854 121.223 0.100 0.000 2.109 105 L HA -0.197 4.143 4.340 0.000 0.000 0.207 105 L C 2.551 179.487 176.870 0.111 0.000 1.086 105 L CA 1.124 56.016 54.840 0.088 0.000 0.760 105 L CB -0.504 41.599 42.059 0.073 0.000 0.910 105 L HN 0.147 nan 8.230 nan 0.000 0.437 106 F N 0.407 120.365 119.950 0.013 0.000 2.102 106 F HA -0.219 4.308 4.527 0.000 0.000 0.298 106 F C 2.307 178.115 175.800 0.013 0.000 1.105 106 F CA 1.516 59.523 58.000 0.013 0.000 1.239 106 F CB -0.030 38.976 39.000 0.010 0.000 0.991 106 F HN -0.273 nan 8.300 nan 0.000 0.474 107 V N 0.721 120.835 119.914 0.335 0.000 2.295 107 V HA -0.358 3.762 4.120 0.000 0.000 0.246 107 V C 2.386 178.531 176.094 0.084 0.000 1.049 107 V CA 2.242 64.673 62.300 0.219 0.000 1.024 107 V CB -0.605 31.314 31.823 0.161 0.000 0.648 107 V HN 0.394 nan 8.190 nan 0.000 0.447 108 M N -1.354 118.283 119.600 0.060 0.000 2.108 108 M HA -0.252 4.228 4.480 0.000 0.000 0.261 108 M C 2.281 178.577 176.300 -0.007 0.000 1.066 108 M CA 2.131 57.447 55.300 0.028 0.000 1.107 108 M CB -0.435 32.184 32.600 0.031 0.000 1.356 108 M HN 0.387 nan 8.290 nan 0.000 0.406 109 M N 0.349 119.922 119.600 -0.045 0.000 2.132 109 M HA -0.198 4.282 4.480 0.000 0.000 0.263 109 M C 2.102 178.325 176.300 -0.128 0.000 1.065 109 M CA 1.874 57.117 55.300 -0.094 0.000 1.122 109 M CB -0.527 31.985 32.600 -0.146 0.000 1.365 109 M HN 0.219 nan 8.290 nan 0.000 0.411 110 Q N -0.409 119.285 119.800 -0.177 0.000 2.050 110 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 110 Q C 1.769 177.736 176.000 -0.054 0.000 0.980 110 Q CA 1.780 57.491 55.803 -0.154 0.000 0.840 110 Q CB -0.061 28.609 28.738 -0.113 0.000 0.898 110 Q HN 0.501 nan 8.270 nan 0.000 0.424 111 E N 0.257 120.448 120.200 -0.016 0.000 2.047 111 E HA -0.147 4.203 4.350 0.000 0.000 0.191 111 E C 1.908 178.505 176.600 -0.006 0.000 0.987 111 E CA 1.097 57.498 56.400 0.001 0.000 0.799 111 E CB -0.392 29.319 29.700 0.019 0.000 0.752 111 E HN 0.470 nan 8.360 nan 0.000 0.449 112 A N 1.285 124.099 122.820 -0.010 0.000 1.978 112 A HA -0.133 4.187 4.320 0.000 0.000 0.220 112 A C 2.339 179.915 177.584 -0.013 0.000 1.170 112 A CA 1.042 53.077 52.037 -0.004 0.000 0.636 112 A CB -0.714 18.287 19.000 0.002 0.000 0.810 112 A HN 0.184 nan 8.150 nan 0.000 0.448 113 L N -1.007 120.195 121.223 -0.036 0.000 2.362 113 L HA -0.121 4.219 4.340 0.000 0.000 0.219 113 L C 2.282 179.128 176.870 -0.040 0.000 1.134 113 L CA 1.033 55.843 54.840 -0.049 0.000 0.807 113 L CB -0.222 41.791 42.059 -0.075 0.000 0.927 113 L HN 0.352 nan 8.230 nan 0.000 0.447 114 K N -0.131 120.254 120.400 -0.025 0.000 2.288 114 K HA -0.025 4.295 4.320 0.000 0.000 0.201 114 K C 1.881 178.476 176.600 -0.009 0.000 1.048 114 K CA 0.943 57.221 56.287 -0.016 0.000 0.956 114 K CB 0.141 32.637 32.500 -0.007 0.000 0.746 114 K HN 0.312 nan 8.250 nan 0.000 0.461 115 I N -0.591 119.977 120.570 -0.003 0.000 2.628 115 I HA -0.063 4.107 4.170 0.000 0.000 0.255 115 I C 0.995 177.121 176.117 0.015 0.000 1.119 115 I CA 0.536 61.842 61.300 0.009 0.000 1.448 115 I CB 0.658 38.668 38.000 0.018 0.000 1.133 115 I HN -0.031 nan 8.210 nan 0.000 0.438 116 T N -0.071 114.490 114.554 0.011 0.000 3.012 116 T HA 0.274 4.624 4.350 0.000 0.000 0.330 116 T C -2.330 172.334 174.700 -0.061 0.000 1.321 116 T CA -1.418 60.691 62.100 0.015 0.000 1.067 116 T CB 1.876 70.828 68.868 0.139 0.000 1.235 116 T HN -0.207 nan 8.240 nan 0.000 0.479 117 P HA 0.070 nan 4.420 nan 0.000 0.225 117 P C 1.213 178.321 177.300 -0.320 0.000 1.148 117 P CA 0.734 63.661 63.100 -0.288 0.000 0.779 117 P CB -0.163 31.294 31.700 -0.404 0.000 0.780 118 F N 0.684 120.597 119.950 -0.062 0.000 2.546 118 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 118 F C 2.502 178.257 175.800 -0.076 0.000 1.120 118 F CA 0.561 58.512 58.000 -0.082 0.000 1.456 118 F CB -0.933 38.023 39.000 -0.073 0.000 1.088 118 F HN -0.045 nan 8.300 nan 0.000 0.572 119 A N 1.054 123.912 122.820 0.064 0.000 2.024 119 A HA -0.249 4.071 4.320 0.000 0.000 0.220 119 A C 2.253 179.842 177.584 0.008 0.000 1.164 119 A CA 1.736 53.791 52.037 0.029 0.000 0.643 119 A CB -0.894 18.106 19.000 0.001 0.000 0.806 119 A HN 0.575 nan 8.150 nan 0.000 0.451 120 M N -1.164 118.421 119.600 -0.026 0.000 2.549 120 M HA 0.069 4.549 4.480 0.000 0.000 0.260 120 M C 0.840 177.151 176.300 0.019 0.000 1.076 120 M CA 1.494 56.783 55.300 -0.020 0.000 1.090 120 M CB -0.475 32.092 32.600 -0.055 0.000 1.418 120 M HN 0.251 nan 8.290 nan 0.000 0.486 121 L N 0.662 121.870 121.223 -0.024 0.000 2.591 121 L HA 0.204 4.544 4.340 0.000 0.000 0.228 121 L C 1.217 178.206 176.870 0.198 0.000 1.133 121 L CA -0.465 54.327 54.840 -0.080 0.000 0.880 121 L CB -0.289 41.565 42.059 -0.341 0.000 1.033 121 L HN 0.355 nan 8.230 nan 0.000 0.450 122 S N 0.910 116.695 115.700 0.142 0.000 2.545 122 S HA 0.242 4.712 4.470 0.000 0.000 0.275 122 S C 0.813 175.506 174.600 0.155 0.000 1.299 122 S CA -0.461 57.821 58.200 0.137 0.000 1.048 122 S CB 0.645 63.890 63.200 0.075 0.000 0.938 122 S HN 0.347 nan 8.310 nan 0.000 0.496 123 R N 2.802 123.379 120.500 0.128 0.000 2.652 123 R HA 0.228 4.568 4.340 0.000 0.000 0.372 123 R C -0.065 176.258 176.300 0.039 0.000 1.104 123 R CA -0.284 55.858 56.100 0.071 0.000 1.072 123 R CB 0.491 30.801 30.300 0.017 0.000 1.367 123 R HN 0.482 nan 8.270 nan 0.000 0.577 124 S N 1.440 117.167 115.700 0.045 0.000 2.558 124 S HA 0.244 4.714 4.470 0.000 0.000 0.288 124 S C 0.355 174.972 174.600 0.027 0.000 1.318 124 S CA -0.147 58.074 58.200 0.034 0.000 1.056 124 S CB 0.968 64.190 63.200 0.036 0.000 0.853 124 S HN 0.452 nan 8.310 nan 0.000 0.505 125 A N 1.668 124.502 122.820 0.022 0.000 2.313 125 A HA 0.971 5.291 4.320 0.000 0.000 0.323 125 A C -0.316 177.282 177.584 0.024 0.000 1.133 125 A CA -0.403 51.647 52.037 0.020 0.000 0.847 125 A CB 1.369 20.376 19.000 0.012 0.000 1.308 125 A HN 1.272 nan 8.150 nan 0.000 0.475 126 A N -1.138 121.696 122.820 0.024 0.000 2.605 126 A HA 0.880 5.200 4.320 0.000 0.000 0.294 126 A C -0.292 177.304 177.584 0.020 0.000 1.062 126 A CA 0.135 52.186 52.037 0.024 0.000 0.682 126 A CB 0.945 19.962 19.000 0.028 0.000 1.278 126 A HN 2.679 nan 8.150 nan 0.000 0.410 127 G N -0.576 108.234 108.800 0.016 0.000 2.313 127 G HA2 0.540 4.500 3.960 0.000 0.000 0.296 127 G HA3 0.540 4.500 3.960 0.000 0.000 0.296 127 G C -1.690 173.216 174.900 0.010 0.000 1.356 127 G CA -0.513 44.594 45.100 0.012 0.000 0.833 127 G HN 0.940 nan 8.290 nan 0.000 0.552 128 I N 0.431 121.004 120.570 0.005 0.000 2.392 128 I HA 0.612 4.782 4.170 0.000 0.000 0.295 128 I C 0.399 176.521 176.117 0.009 0.000 0.985 128 I CA -0.740 60.563 61.300 0.004 0.000 1.221 128 I CB 1.952 39.949 38.000 -0.005 0.000 1.366 128 I HN 0.484 nan 8.210 nan 0.000 0.467 129 R N 4.426 124.935 120.500 0.015 0.000 2.513 129 R HA 0.585 4.925 4.340 0.000 0.000 0.301 129 R C 0.523 176.835 176.300 0.019 0.000 0.968 129 R CA 0.290 56.401 56.100 0.018 0.000 0.872 129 R CB 1.490 31.805 30.300 0.024 0.000 1.177 129 R HN 0.872 nan 8.270 nan 0.000 0.444 130 G N 2.539 111.348 108.800 0.015 0.000 2.634 130 G HA2 -0.420 3.540 3.960 0.000 0.000 0.318 130 G HA3 -0.420 3.540 3.960 0.000 0.000 0.318 130 G C 0.222 175.129 174.900 0.012 0.000 1.207 130 G CA 0.724 45.833 45.100 0.015 0.000 0.987 130 G HN 0.956 nan 8.290 nan 0.000 0.547 131 S N -0.601 115.109 115.700 0.015 0.000 2.624 131 S HA 0.569 5.039 4.470 0.000 0.000 0.246 131 S C 0.111 174.717 174.600 0.009 0.000 1.072 131 S CA 0.788 58.993 58.200 0.009 0.000 1.045 131 S CB 0.765 63.972 63.200 0.012 0.000 0.851 131 S HN 0.846 nan 8.310 nan 0.000 0.480 132 T N 2.981 117.545 114.554 0.017 0.000 2.771 132 T HA 0.502 4.852 4.350 0.000 0.000 0.281 132 T C -0.702 174.005 174.700 0.012 0.000 0.982 132 T CA -0.461 61.651 62.100 0.021 0.000 0.978 132 T CB 1.320 70.219 68.868 0.052 0.000 0.930 132 T HN 0.332 nan 8.240 nan 0.000 0.447 133 L N 5.421 126.640 121.223 -0.006 0.000 2.281 133 L HA 0.541 4.881 4.340 0.000 0.000 0.285 133 L C -0.858 176.022 176.870 0.016 0.000 1.074 133 L CA -0.130 54.706 54.840 -0.008 0.000 0.817 133 L CB 0.008 42.044 42.059 -0.039 0.000 1.168 133 L HN 0.590 nan 8.230 nan 0.000 0.434 134 I N 6.806 127.392 120.570 0.027 0.000 2.362 134 I HA 0.399 4.569 4.170 0.000 0.000 0.289 134 I C -0.603 175.534 176.117 0.034 0.000 0.994 134 I CA -0.408 60.919 61.300 0.044 0.000 1.158 134 I CB 1.318 39.347 38.000 0.048 0.000 1.315 134 I HN 0.475 nan 8.210 nan 0.000 0.451 135 I N 5.644 126.238 120.570 0.039 0.000 2.447 135 I HA 0.312 4.482 4.170 0.000 0.000 0.287 135 I C -0.589 175.552 176.117 0.040 0.000 1.023 135 I CA -0.800 60.521 61.300 0.034 0.000 1.083 135 I CB 1.520 39.537 38.000 0.029 0.000 1.245 135 I HN 0.477 nan 8.210 nan 0.000 0.434 136 N N 7.600 126.322 118.700 0.035 0.000 2.497 136 N HA 0.504 5.244 4.740 0.000 0.000 0.271 136 N C -0.679 174.852 175.510 0.036 0.000 1.142 136 N CA 0.134 53.205 53.050 0.035 0.000 0.965 136 N CB 1.343 39.848 38.487 0.029 0.000 1.077 136 N HN 0.529 nan 8.380 nan 0.000 0.462 137 M N 1.750 121.372 119.600 0.037 0.000 2.644 137 M HA 0.453 4.933 4.480 0.000 0.000 0.304 137 M C -2.417 173.904 176.300 0.035 0.000 1.215 137 M CA -1.991 53.331 55.300 0.036 0.000 0.871 137 M CB 2.623 35.245 32.600 0.035 0.000 1.740 137 M HN 0.163 nan 8.290 nan 0.000 0.464 138 P HA 0.103 nan 4.420 nan 0.000 0.272 138 P C 0.453 177.770 177.300 0.028 0.000 1.223 138 P CA -0.027 63.093 63.100 0.033 0.000 0.784 138 P CB 0.419 32.138 31.700 0.032 0.000 0.923 139 G N 1.340 110.155 108.800 0.025 0.000 2.598 139 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 139 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 139 G C 0.377 175.286 174.900 0.016 0.000 1.131 139 G CA -0.078 45.035 45.100 0.021 0.000 0.785 139 G HN 0.657 nan 8.290 nan 0.000 0.539 140 N N 0.720 119.427 118.700 0.013 0.000 2.518 140 N HA 0.186 4.926 4.740 0.000 0.000 0.283 140 N C -2.278 173.239 175.510 0.011 0.000 1.119 140 N CA -1.529 51.525 53.050 0.008 0.000 0.983 140 N CB 2.023 40.511 38.487 0.000 0.000 1.139 140 N HN -0.214 nan 8.380 nan 0.000 0.465 141 P HA -0.142 nan 4.420 nan 0.000 0.217 141 P C 0.747 178.054 177.300 0.013 0.000 1.151 141 P CA 1.354 64.461 63.100 0.012 0.000 0.849 141 P CB 0.216 31.921 31.700 0.009 0.000 0.787 142 N N -1.118 117.589 118.700 0.011 0.000 2.457 142 N HA -0.009 4.731 4.740 0.000 0.000 0.180 142 N C 1.605 177.124 175.510 0.016 0.000 1.050 142 N CA 0.995 54.052 53.050 0.013 0.000 0.906 142 N CB -0.599 37.895 38.487 0.011 0.000 0.968 142 N HN 0.073 nan 8.380 nan 0.000 0.445 143 A N 0.522 123.352 122.820 0.017 0.000 1.902 143 A HA -0.082 4.238 4.320 0.000 0.000 0.217 143 A C 2.354 179.951 177.584 0.022 0.000 1.181 143 A CA 1.213 53.263 52.037 0.020 0.000 0.623 143 A CB -0.665 18.348 19.000 0.022 0.000 0.818 143 A HN 0.092 nan 8.150 nan 0.000 0.443 144 V N -0.145 119.782 119.914 0.022 0.000 2.407 144 V HA -0.228 3.892 4.120 0.000 0.000 0.248 144 V C 2.988 179.095 176.094 0.021 0.000 1.055 144 V CA 1.820 64.134 62.300 0.023 0.000 1.049 144 V CB -1.246 30.592 31.823 0.025 0.000 0.662 144 V HN 0.613 nan 8.190 nan 0.000 0.455 145 A N -0.077 122.754 122.820 0.019 0.000 1.898 145 A HA -0.217 4.103 4.320 0.000 0.000 0.216 145 A C 2.186 179.781 177.584 0.018 0.000 1.181 145 A CA 1.803 53.851 52.037 0.018 0.000 0.620 145 A CB -0.409 18.600 19.000 0.015 0.000 0.819 145 A HN 0.599 nan 8.150 nan 0.000 0.442 146 E N -0.812 119.399 120.200 0.019 0.000 2.047 146 E HA -0.160 4.190 4.350 0.000 0.000 0.191 146 E C 2.066 178.679 176.600 0.021 0.000 0.987 146 E CA 1.385 57.797 56.400 0.019 0.000 0.799 146 E CB -0.349 29.362 29.700 0.019 0.000 0.752 146 E HN 0.669 nan 8.360 nan 0.000 0.449 147 C N 0.320 119.634 119.300 0.023 0.000 2.446 147 C HA -0.061 4.399 4.460 0.000 0.000 0.277 147 C C 2.656 177.661 174.990 0.025 0.000 1.275 147 C CA 0.399 59.431 59.018 0.025 0.000 1.727 147 C CB -0.527 27.229 27.740 0.026 0.000 2.010 147 C HN 0.447 nan 8.230 nan 0.000 0.486 148 M N 1.110 120.723 119.600 0.023 0.000 2.159 148 M HA -0.112 4.368 4.480 0.000 0.000 0.263 148 M C 2.083 178.396 176.300 0.022 0.000 1.063 148 M CA 1.544 56.856 55.300 0.021 0.000 1.110 148 M CB -0.667 31.945 32.600 0.020 0.000 1.374 148 M HN 0.443 nan 8.290 nan 0.000 0.411 149 E N -0.724 119.489 120.200 0.022 0.000 2.106 149 E HA -0.168 4.182 4.350 0.000 0.000 0.192 149 E C 1.828 178.442 176.600 0.024 0.000 0.984 149 E CA 1.153 57.566 56.400 0.021 0.000 0.806 149 E CB -0.092 29.619 29.700 0.019 0.000 0.750 149 E HN 0.593 nan 8.360 nan 0.000 0.458 150 A N 0.792 123.628 122.820 0.027 0.000 1.898 150 A HA -0.117 4.203 4.320 0.000 0.000 0.216 150 A C 2.105 179.711 177.584 0.037 0.000 1.181 150 A CA 0.995 53.052 52.037 0.033 0.000 0.620 150 A CB -0.411 18.610 19.000 0.036 0.000 0.819 150 A HN 0.284 nan 8.150 nan 0.000 0.442 151 L N -1.150 120.093 121.223 0.033 0.000 2.307 151 L HA 0.004 4.344 4.340 0.000 0.000 0.211 151 L C 2.289 179.175 176.870 0.027 0.000 1.099 151 L CA -0.010 54.849 54.840 0.031 0.000 0.816 151 L CB -0.342 41.732 42.059 0.026 0.000 0.952 151 L HN 0.284 nan 8.230 nan 0.000 0.455 152 L N 1.302 122.540 121.223 0.025 0.000 2.043 152 L HA -0.125 4.215 4.340 0.000 0.000 0.212 152 L C -0.223 176.662 176.870 0.026 0.000 1.075 152 L CA 2.179 57.033 54.840 0.024 0.000 0.752 152 L CB -1.744 40.329 42.059 0.023 0.000 0.891 152 L HN 0.102 nan 8.230 nan 0.000 0.432 153 P HA -0.141 nan 4.420 nan 0.000 0.218 153 P C 0.855 178.173 177.300 0.029 0.000 1.146 153 P CA 1.931 65.046 63.100 0.024 0.000 0.813 153 P CB 0.009 31.722 31.700 0.021 0.000 0.778 154 A N -2.709 120.132 122.820 0.035 0.000 2.456 154 A HA 0.172 4.492 4.320 0.000 0.000 0.237 154 A C 1.608 179.224 177.584 0.054 0.000 1.217 154 A CA -0.113 51.955 52.037 0.051 0.000 0.962 154 A CB -0.785 18.243 19.000 0.046 0.000 1.079 154 A HN 0.044 nan 8.150 nan 0.000 0.536 155 L N 0.668 121.907 121.223 0.026 0.000 2.141 155 L HA -0.047 4.293 4.340 0.000 0.000 0.209 155 L C 2.152 179.004 176.870 -0.031 0.000 1.094 155 L CA 2.276 57.112 54.840 -0.007 0.000 0.763 155 L CB -0.474 41.578 42.059 -0.012 0.000 0.908 155 L HN 0.478 nan 8.230 nan 0.000 0.437 156 K N -1.497 118.914 120.400 0.018 0.000 2.009 156 K HA -0.300 4.020 4.320 0.000 0.000 0.210 156 K C 2.270 178.907 176.600 0.061 0.000 1.049 156 K CA 1.918 58.232 56.287 0.045 0.000 0.929 156 K CB -0.305 32.254 32.500 0.099 0.000 0.714 156 K HN 0.396 nan 8.250 nan 0.000 0.440 157 H N 0.065 119.130 119.070 -0.008 0.000 2.387 157 H HA -0.012 4.544 4.556 0.000 0.000 0.299 157 H C 1.698 177.007 175.328 -0.031 0.000 1.090 157 H CA 1.725 57.770 56.048 -0.005 0.000 1.332 157 H CB -0.285 29.477 29.762 0.000 0.000 1.386 157 H HN 0.401 nan 8.280 nan 0.000 0.516 158 A N 0.394 123.180 122.820 -0.057 0.000 1.892 158 A HA -0.177 4.143 4.320 0.000 0.000 0.218 158 A C 2.536 180.009 177.584 -0.185 0.000 1.188 158 A CA 1.846 53.811 52.037 -0.119 0.000 0.631 158 A CB -0.969 17.988 19.000 -0.072 0.000 0.822 158 A HN 0.464 nan 8.150 nan 0.000 0.447 159 L N -1.169 119.903 121.223 -0.252 0.000 2.109 159 L HA -0.144 4.196 4.340 0.000 0.000 0.207 159 L C 2.617 179.326 176.870 -0.268 0.000 1.086 159 L CA 1.714 56.299 54.840 -0.424 0.000 0.760 159 L CB -0.388 41.090 42.059 -0.968 0.000 0.910 159 L HN 0.442 nan 8.230 nan 0.000 0.437 160 K N 0.064 120.385 120.400 -0.133 0.000 2.026 160 K HA -0.219 4.101 4.320 0.000 0.000 0.208 160 K C 2.186 178.729 176.600 -0.096 0.000 1.048 160 K CA 1.447 57.733 56.287 -0.001 0.000 0.929 160 K CB 0.007 32.526 32.500 0.032 0.000 0.713 160 K HN 0.290 nan 8.250 nan 0.000 0.439 161 Q N 0.137 119.798 119.800 -0.232 0.000 2.124 161 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 161 Q C 2.015 177.952 176.000 -0.106 0.000 0.977 161 Q CA 1.468 57.147 55.803 -0.207 0.000 0.850 161 Q CB -0.048 28.523 28.738 -0.280 0.000 0.901 161 Q HN 0.395 nan 8.270 nan 0.000 0.429 162 I N -0.172 120.340 120.570 -0.096 0.000 2.756 162 I HA -0.215 3.955 4.170 0.000 0.000 0.262 162 I C 0.876 176.980 176.117 -0.023 0.000 1.225 162 I CA 0.691 61.957 61.300 -0.057 0.000 1.472 162 I CB 0.018 37.978 38.000 -0.067 0.000 1.094 162 I HN 0.165 nan 8.210 nan 0.000 0.454 163 K N -0.686 119.710 120.400 -0.007 0.000 7.977 163 K HA -0.073 4.247 4.320 0.000 0.000 0.190 163 K C 0.014 176.659 176.600 0.075 0.000 1.585 163 K CA 0.887 57.190 56.287 0.027 0.000 0.921 163 K CB -1.625 30.884 32.500 0.014 0.000 0.380 163 K HN 0.411 nan 8.250 nan 0.000 0.430 164 G N 0.000 108.839 108.800 0.064 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