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 3kir_1_H DATA FIRST_RESID 7 DATA SEQUENCE LPIPVPKGVS VEVAPGRVKV KGPKGELEVP VSPEMRVVVE EGVVRVERPS DATA SEQUENCE DERRHKSLHG LTRTLIANAV KGVSEGYSKE LLIKGIGYRA RLVGRALELT DATA SEQUENCE VGFSHPVVVE PPEGITFEVP EPTRVRVSGI DKQKVGQVAA NIRAIRKPSA DATA SEQUENCE YHEKGIYYAG EPVR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.852 176.870 -0.030 0.000 1.165 7 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 7 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 8 P HA 0.028 nan 4.420 nan 0.000 0.217 8 P C 0.303 177.590 177.300 -0.022 0.000 1.176 8 P CA -0.105 62.980 63.100 -0.025 0.000 0.852 8 P CB 0.168 31.851 31.700 -0.028 0.000 0.571 9 I N -1.467 119.090 120.570 -0.022 0.000 7.356 9 I HA -0.101 4.069 4.170 0.000 0.000 0.126 9 I C -2.493 173.616 176.117 -0.012 0.000 1.829 9 I CA -0.170 61.119 61.300 -0.018 0.000 2.068 9 I CB -1.245 36.743 38.000 -0.020 0.000 3.620 9 I HN 0.168 nan 8.210 nan 0.000 0.179 10 P HA 0.312 nan 4.420 nan 0.000 0.291 10 P C -0.280 177.014 177.300 -0.009 0.000 1.340 10 P CA -0.259 62.836 63.100 -0.009 0.000 0.799 10 P CB 1.233 32.927 31.700 -0.010 0.000 0.917 11 V N 7.328 127.238 119.914 -0.007 0.000 2.488 11 V HA 0.164 4.284 4.120 0.000 0.000 0.277 11 V C -1.578 174.511 176.094 -0.007 0.000 1.046 11 V CA -1.141 61.155 62.300 -0.007 0.000 0.986 11 V CB 0.344 32.164 31.823 -0.005 0.000 0.989 11 V HN 0.529 nan 8.190 nan 0.000 0.475 12 P HA 0.255 nan 4.420 nan 0.000 0.286 12 P C 0.590 177.886 177.300 -0.007 0.000 1.293 12 P CA -0.624 62.471 63.100 -0.009 0.000 0.770 12 P CB 0.705 32.398 31.700 -0.012 0.000 1.206 13 K N 0.708 121.104 120.400 -0.007 0.000 1.992 13 K HA -0.112 4.208 4.320 0.000 0.000 0.225 13 K C 2.100 178.697 176.600 -0.004 0.000 1.020 13 K CA 2.295 58.578 56.287 -0.006 0.000 1.042 13 K CB -1.600 30.897 32.500 -0.006 0.000 0.772 13 K HN 0.508 nan 8.250 nan 0.000 0.444 14 G N 0.596 109.393 108.800 -0.005 0.000 2.745 14 G HA2 -0.270 3.690 3.960 0.000 0.000 0.225 14 G HA3 -0.270 3.690 3.960 0.000 0.000 0.225 14 G C 0.428 175.327 174.900 -0.001 0.000 1.108 14 G CA 1.620 46.718 45.100 -0.003 0.000 0.749 14 G HN 0.465 nan 8.290 nan 0.000 0.625 15 V N -1.893 118.020 119.914 -0.002 0.000 2.775 15 V HA 0.650 4.770 4.120 0.000 0.000 0.299 15 V C -0.172 175.922 176.094 -0.001 0.000 1.062 15 V CA -0.753 61.547 62.300 -0.001 0.000 1.063 15 V CB 1.609 33.431 31.823 -0.002 0.000 0.994 15 V HN 0.092 nan 8.190 nan 0.000 0.483 16 S N 2.873 118.573 115.700 0.001 0.000 2.707 16 S HA 0.578 5.048 4.470 0.000 0.000 0.303 16 S C -0.557 174.043 174.600 0.001 0.000 1.132 16 S CA -0.552 57.648 58.200 0.001 0.000 1.046 16 S CB 1.527 64.728 63.200 0.001 0.000 1.004 16 S HN 0.752 nan 8.310 nan 0.000 0.483 17 V N 4.164 124.079 119.914 0.001 0.000 2.383 17 V HA 0.428 4.548 4.120 0.000 0.000 0.275 17 V C 0.024 176.119 176.094 0.001 0.000 1.036 17 V CA -0.364 61.937 62.300 0.001 0.000 0.889 17 V CB 1.152 32.976 31.823 0.001 0.000 0.985 17 V HN 0.746 nan 8.190 nan 0.000 0.459 18 E N 3.286 123.488 120.200 0.002 0.000 2.264 18 E HA 0.719 5.069 4.350 0.000 0.000 0.260 18 E C -1.233 175.369 176.600 0.002 0.000 0.961 18 E CA -0.682 55.719 56.400 0.002 0.000 0.834 18 E CB 2.764 32.465 29.700 0.002 0.000 1.230 18 E HN 0.334 nan 8.360 nan 0.000 0.412 19 V N 0.636 120.551 119.914 0.002 0.000 2.623 19 V HA 0.625 4.745 4.120 0.000 0.000 0.304 19 V C -0.140 175.955 176.094 0.001 0.000 1.054 19 V CA -0.642 61.659 62.300 0.002 0.000 0.882 19 V CB 1.464 33.288 31.823 0.002 0.000 1.002 19 V HN 0.828 nan 8.190 nan 0.000 0.424 20 A N 5.685 128.506 122.820 0.002 0.000 2.637 20 A HA 0.905 5.225 4.320 0.000 0.000 0.258 20 A C -1.731 175.854 177.584 0.001 0.000 1.250 20 A CA -1.377 50.661 52.037 0.002 0.000 0.931 20 A CB 0.248 19.249 19.000 0.002 0.000 1.488 20 A HN 0.620 nan 8.150 nan 0.000 0.464 21 P HA -0.060 nan 4.420 nan 0.000 0.213 21 P C 0.870 178.171 177.300 0.001 0.000 1.176 21 P CA 2.243 65.344 63.100 0.001 0.000 0.919 21 P CB 0.110 31.811 31.700 0.002 0.000 0.791 22 G N -2.128 106.674 108.800 0.003 0.000 4.379 22 G HA2 0.250 4.210 3.960 0.000 0.000 0.290 22 G HA3 0.250 4.210 3.960 0.000 0.000 0.290 22 G C 0.221 175.124 174.900 0.005 0.000 1.065 22 G CA -0.266 44.837 45.100 0.004 0.000 0.833 22 G HN 0.110 nan 8.290 nan 0.000 0.512 23 R N -1.222 119.280 120.500 0.005 0.000 3.328 23 R HA 0.840 5.180 4.340 0.000 0.000 0.232 23 R C -1.486 174.817 176.300 0.005 0.000 1.606 23 R CA -0.995 55.108 56.100 0.005 0.000 1.025 23 R CB 2.027 32.329 30.300 0.004 0.000 1.701 23 R HN 0.256 nan 8.270 nan 0.000 0.526 24 V N 1.465 121.382 119.914 0.004 0.000 3.678 24 V HA 0.106 4.226 4.120 0.000 0.000 0.238 24 V C -1.634 174.462 176.094 0.004 0.000 1.328 24 V CA -0.671 61.631 62.300 0.004 0.000 1.037 24 V CB 0.943 32.769 31.823 0.005 0.000 0.979 24 V HN 0.573 nan 8.190 nan 0.000 0.487 25 K N 3.887 124.289 120.400 0.003 0.000 2.295 25 K HA 0.677 4.997 4.320 0.000 0.000 0.270 25 K C -0.578 176.024 176.600 0.004 0.000 1.011 25 K CA -0.279 56.010 56.287 0.003 0.000 0.953 25 K CB 1.809 34.311 32.500 0.003 0.000 0.956 25 K HN 0.506 nan 8.250 nan 0.000 0.477 26 V N 3.574 123.491 119.914 0.004 0.000 2.501 26 V HA 0.153 4.273 4.120 0.000 0.000 0.277 26 V C -0.660 175.438 176.094 0.006 0.000 1.004 26 V CA -0.847 61.456 62.300 0.005 0.000 0.862 26 V CB 1.138 32.964 31.823 0.005 0.000 1.035 26 V HN 0.665 nan 8.190 nan 0.000 0.448 27 K N 2.492 122.895 120.400 0.005 0.000 2.143 27 K HA 0.807 5.127 4.320 0.000 0.000 0.272 27 K C 0.406 177.010 176.600 0.007 0.000 1.001 27 K CA -0.185 56.106 56.287 0.006 0.000 0.915 27 K CB 2.147 34.649 32.500 0.005 0.000 1.047 27 K HN 0.801 nan 8.250 nan 0.000 0.458 28 G N 1.442 110.247 108.800 0.010 0.000 2.721 28 G HA2 0.291 4.251 3.960 0.000 0.000 0.296 28 G HA3 0.291 4.251 3.960 0.000 0.000 0.296 28 G C -2.461 172.447 174.900 0.013 0.000 1.383 28 G CA -0.967 44.138 45.100 0.010 0.000 0.788 28 G HN 0.263 nan 8.290 nan 0.000 0.500 29 P HA 0.027 nan 4.420 nan 0.000 0.222 29 P C 1.450 178.768 177.300 0.029 0.000 1.147 29 P CA 0.888 63.997 63.100 0.015 0.000 0.790 29 P CB 0.340 32.045 31.700 0.009 0.000 0.780 30 K N -1.304 119.120 120.400 0.040 0.000 2.356 30 K HA 0.344 4.664 4.320 0.000 0.000 0.195 30 K C 1.221 177.853 176.600 0.053 0.000 1.037 30 K CA 0.613 56.942 56.287 0.071 0.000 1.014 30 K CB 0.378 32.949 32.500 0.118 0.000 0.815 30 K HN 0.201 nan 8.250 nan 0.000 0.507 31 G N 0.989 109.809 108.800 0.033 0.000 2.369 31 G HA2 -0.057 3.903 3.960 0.000 0.000 0.293 31 G HA3 -0.057 3.903 3.960 0.000 0.000 0.293 31 G C -1.843 173.067 174.900 0.017 0.000 1.301 31 G CA -0.852 44.260 45.100 0.021 0.000 0.913 31 G HN 0.020 nan 8.290 nan 0.000 0.540 32 E N -0.933 119.273 120.200 0.010 0.000 2.212 32 E HA 0.768 5.118 4.350 0.000 0.000 0.270 32 E C -0.796 175.809 176.600 0.008 0.000 0.956 32 E CA -0.880 55.525 56.400 0.008 0.000 0.825 32 E CB 1.377 31.079 29.700 0.004 0.000 1.167 32 E HN 0.485 nan 8.360 nan 0.000 0.400 33 L N 2.793 124.021 121.223 0.008 0.000 2.464 33 L HA 0.384 4.724 4.340 0.000 0.000 0.266 33 L C -0.703 176.170 176.870 0.006 0.000 0.965 33 L CA -0.842 54.002 54.840 0.007 0.000 0.833 33 L CB 2.137 44.202 42.059 0.011 0.000 1.296 33 L HN 0.535 nan 8.230 nan 0.000 0.405 34 E N 2.920 123.123 120.200 0.005 0.000 2.146 34 E HA 0.303 4.653 4.350 0.000 0.000 0.282 34 E C -0.981 175.623 176.600 0.006 0.000 0.989 34 E CA -0.392 56.011 56.400 0.005 0.000 0.799 34 E CB 2.707 32.409 29.700 0.004 0.000 1.088 34 E HN 0.206 nan 8.360 nan 0.000 0.397 35 V N 6.384 126.301 119.914 0.006 0.000 2.250 35 V HA 0.170 4.290 4.120 0.000 0.000 0.268 35 V C -2.048 174.051 176.094 0.007 0.000 1.043 35 V CA -1.761 60.543 62.300 0.007 0.000 0.814 35 V CB 0.792 32.619 31.823 0.006 0.000 1.072 35 V HN 0.483 nan 8.190 nan 0.000 0.451 36 P HA 0.087 nan 4.420 nan 0.000 0.264 36 P C -0.630 176.677 177.300 0.011 0.000 1.183 36 P CA 0.490 63.596 63.100 0.009 0.000 0.763 36 P CB 1.358 33.064 31.700 0.009 0.000 0.807 37 V N 1.730 121.651 119.914 0.011 0.000 2.841 37 V HA 0.237 4.357 4.120 0.000 0.000 0.310 37 V C 0.482 176.585 176.094 0.014 0.000 1.090 37 V CA -0.879 61.429 62.300 0.014 0.000 0.930 37 V CB 1.923 33.754 31.823 0.013 0.000 1.014 37 V HN 0.624 nan 8.190 nan 0.000 0.425 38 S N 3.709 119.421 115.700 0.018 0.000 2.546 38 S HA 0.139 4.609 4.470 0.000 0.000 0.290 38 S C -1.518 173.087 174.600 0.009 0.000 1.290 38 S CA -0.492 57.719 58.200 0.019 0.000 1.069 38 S CB 0.744 63.961 63.200 0.029 0.000 0.846 38 S HN 0.648 nan 8.310 nan 0.000 0.495 39 P HA 0.004 nan 4.420 nan 0.000 0.242 39 P C -0.174 177.119 177.300 -0.013 0.000 1.198 39 P CA 0.600 63.700 63.100 0.000 0.000 0.756 39 P CB 0.022 31.725 31.700 0.005 0.000 0.911 40 E N -0.086 120.103 120.200 -0.019 0.000 2.368 40 E HA 0.279 4.629 4.350 0.000 0.000 0.283 40 E C 0.290 176.827 176.600 -0.105 0.000 1.476 40 E CA 0.096 56.454 56.400 -0.070 0.000 1.786 40 E CB -0.236 29.428 29.700 -0.060 0.000 1.518 40 E HN 0.215 nan 8.360 nan 0.000 0.456 41 M N -0.088 119.472 119.600 -0.067 0.000 3.472 41 M HA 0.274 4.754 4.480 0.000 0.000 0.293 41 M C -1.809 174.470 176.300 -0.035 0.000 1.316 41 M CA -0.480 54.786 55.300 -0.056 0.000 0.857 41 M CB 1.627 34.214 32.600 -0.021 0.000 1.708 41 M HN -0.073 nan 8.290 nan 0.000 0.505 42 R N 1.496 121.982 120.500 -0.024 0.000 2.714 42 R HA 0.526 4.866 4.340 0.000 0.000 0.214 42 R C -1.926 174.370 176.300 -0.006 0.000 1.474 42 R CA -0.150 55.941 56.100 -0.015 0.000 1.435 42 R CB 0.504 30.792 30.300 -0.020 0.000 1.517 42 R HN 0.674 nan 8.270 nan 0.000 0.748 43 V N 0.278 120.193 119.914 0.001 0.000 2.350 43 V HA 0.720 4.840 4.120 0.000 0.000 0.276 43 V C 0.003 176.099 176.094 0.004 0.000 1.028 43 V CA -0.532 61.771 62.300 0.006 0.000 0.860 43 V CB 1.392 33.223 31.823 0.014 0.000 0.990 43 V HN 0.012 nan 8.190 nan 0.000 0.453 44 V N 3.909 123.825 119.914 0.003 0.000 2.960 44 V HA 0.447 4.567 4.120 0.000 0.000 0.315 44 V C 0.435 176.530 176.094 0.002 0.000 1.087 44 V CA -1.135 61.166 62.300 0.002 0.000 0.982 44 V CB 2.049 33.872 31.823 0.000 0.000 1.039 44 V HN 0.759 nan 8.190 nan 0.000 0.437 45 V N 3.392 123.307 119.914 0.001 0.000 2.810 45 V HA -0.080 4.040 4.120 0.000 0.000 0.290 45 V C 0.490 176.584 176.094 0.001 0.000 1.029 45 V CA 0.796 63.096 62.300 0.001 0.000 1.219 45 V CB -1.367 30.456 31.823 0.001 0.000 0.829 45 V HN 1.028 nan 8.190 nan 0.000 0.457 46 E N 4.775 124.975 120.200 0.002 0.000 2.283 46 E HA 0.651 5.001 4.350 0.000 0.000 0.258 46 E C -0.268 176.333 176.600 0.001 0.000 0.893 46 E CA -0.841 55.560 56.400 0.002 0.000 0.798 46 E CB 1.833 31.535 29.700 0.003 0.000 1.242 46 E HN 0.745 nan 8.360 nan 0.000 0.414 47 E N 1.089 121.289 120.200 0.001 0.000 4.179 47 E HA -0.214 4.136 4.350 0.000 0.000 0.198 47 E C 0.523 177.123 176.600 -0.001 0.000 1.422 47 E CA 0.659 57.059 56.400 0.000 0.000 2.251 47 E CB -1.199 28.502 29.700 0.001 0.000 2.090 47 E HN 0.728 nan 8.360 nan 0.000 0.508 48 G N -0.146 108.653 108.800 -0.001 0.000 3.042 48 G HA2 0.354 4.314 3.960 0.000 0.000 0.212 48 G HA3 0.354 4.314 3.960 0.000 0.000 0.212 48 G C 0.470 175.369 174.900 -0.003 0.000 1.166 48 G CA 0.850 45.949 45.100 -0.002 0.000 0.767 48 G HN 0.482 nan 8.290 nan 0.000 0.546 49 V N -3.502 116.411 119.914 -0.002 0.000 4.504 49 V HA 0.875 4.995 4.120 0.000 0.000 0.298 49 V C -0.589 175.504 176.094 -0.002 0.000 1.446 49 V CA -0.919 61.379 62.300 -0.003 0.000 0.890 49 V CB 1.533 33.354 31.823 -0.003 0.000 1.281 49 V HN -0.110 nan 8.190 nan 0.000 0.461 50 V N -0.249 119.664 119.914 -0.002 0.000 3.178 50 V HA 0.747 4.867 4.120 0.000 0.000 0.302 50 V C -0.741 175.353 176.094 0.001 0.000 1.262 50 V CA -0.624 61.676 62.300 -0.000 0.000 1.030 50 V CB 2.422 34.244 31.823 -0.002 0.000 1.074 50 V HN 0.979 nan 8.190 nan 0.000 0.438 51 R N 0.543 121.047 120.500 0.007 0.000 2.764 51 R HA 0.891 5.231 4.340 0.000 0.000 0.270 51 R C -2.089 174.228 176.300 0.028 0.000 1.014 51 R CA -0.708 55.400 56.100 0.014 0.000 0.904 51 R CB 2.582 32.894 30.300 0.020 0.000 1.236 51 R HN 0.432 nan 8.270 nan 0.000 0.466 52 V N 1.295 121.243 119.914 0.056 0.000 2.808 52 V HA 0.407 4.527 4.120 0.000 0.000 0.308 52 V C -1.064 175.192 176.094 0.270 0.000 1.099 52 V CA -0.751 61.614 62.300 0.108 0.000 0.920 52 V CB 2.321 34.193 31.823 0.082 0.000 1.014 52 V HN 0.604 nan 8.190 nan 0.000 0.425 53 E N 2.839 123.140 120.200 0.169 0.000 2.278 53 E HA 0.471 4.821 4.350 0.000 0.000 0.272 53 E C -0.939 175.534 176.600 -0.212 0.000 0.890 53 E CA -0.862 55.554 56.400 0.025 0.000 0.770 53 E CB 2.414 32.111 29.700 -0.005 0.000 1.212 53 E HN 0.794 nan 8.360 nan 0.000 0.415 54 R N 2.868 123.016 120.500 -0.588 0.000 2.459 54 R HA 0.446 4.786 4.340 0.000 0.000 0.281 54 R C -1.625 174.467 176.300 -0.345 0.000 1.050 54 R CA -0.920 54.891 56.100 -0.482 0.000 1.055 54 R CB -0.153 29.811 30.300 -0.560 0.000 1.045 54 R HN 0.166 nan 8.270 nan 0.000 0.495 55 P HA -0.056 nan 4.420 nan 0.000 0.208 55 P C -0.312 176.954 177.300 -0.057 0.000 1.203 55 P CA 0.713 63.693 63.100 -0.199 0.000 0.920 55 P CB 0.077 31.651 31.700 -0.210 0.000 0.769 56 S N 0.070 115.850 115.700 0.134 0.000 2.707 56 S HA 0.221 4.691 4.470 0.000 0.000 0.276 56 S C 0.320 175.041 174.600 0.201 0.000 1.179 56 S CA -0.490 57.846 58.200 0.226 0.000 0.992 56 S CB 0.414 63.765 63.200 0.251 0.000 1.030 56 S HN 0.108 nan 8.310 nan 0.000 0.554 57 D N 1.566 122.020 120.400 0.090 0.000 2.895 57 D HA 0.199 4.839 4.640 0.000 0.000 0.258 57 D C -0.184 176.129 176.300 0.021 0.000 1.311 57 D CA 0.029 54.060 54.000 0.053 0.000 0.843 57 D CB 0.177 40.994 40.800 0.028 0.000 1.055 57 D HN 0.478 nan 8.370 nan 0.000 0.486 58 E N -0.048 120.141 120.200 -0.017 0.000 2.314 58 E HA 0.264 4.614 4.350 0.000 0.000 0.262 58 E C 1.031 177.588 176.600 -0.072 0.000 1.093 58 E CA -0.776 55.560 56.400 -0.106 0.000 0.908 58 E CB 1.603 31.137 29.700 -0.277 0.000 1.091 58 E HN -0.205 nan 8.360 nan 0.000 0.425 59 R N 1.259 121.719 120.500 -0.065 0.000 2.196 59 R HA -0.235 4.105 4.340 0.000 0.000 0.227 59 R C 2.063 178.360 176.300 -0.006 0.000 1.108 59 R CA 2.260 58.344 56.100 -0.026 0.000 0.884 59 R CB -0.480 29.803 30.300 -0.029 0.000 0.839 59 R HN 0.535 nan 8.270 nan 0.000 0.431 60 R N -1.203 119.277 120.500 -0.033 0.000 2.134 60 R HA -0.242 4.098 4.340 0.000 0.000 0.248 60 R C 2.408 178.779 176.300 0.118 0.000 1.143 60 R CA 2.210 58.323 56.100 0.021 0.000 0.957 60 R CB -0.993 29.306 30.300 -0.001 0.000 0.867 60 R HN 0.604 nan 8.270 nan 0.000 0.441 61 H N 0.517 119.591 119.070 0.006 0.000 2.267 61 H HA -0.096 4.460 4.556 0.000 0.000 0.297 61 H C 2.111 177.455 175.328 0.028 0.000 1.080 61 H CA 1.290 57.337 56.048 -0.002 0.000 1.278 61 H CB 0.000 29.742 29.762 -0.034 0.000 1.365 61 H HN 0.182 nan 8.280 nan 0.000 0.489 62 K N 0.443 120.947 120.400 0.172 0.000 2.211 62 K HA -0.112 4.208 4.320 0.000 0.000 0.204 62 K C 2.393 179.078 176.600 0.142 0.000 1.047 62 K CA 1.320 57.696 56.287 0.148 0.000 0.935 62 K CB 0.020 32.580 32.500 0.099 0.000 0.728 62 K HN 0.150 nan 8.250 nan 0.000 0.452 63 S N 1.120 116.886 115.700 0.110 0.000 2.395 63 S HA 0.015 4.485 4.470 0.000 0.000 0.225 63 S C 1.848 176.502 174.600 0.090 0.000 1.027 63 S CA 0.730 58.979 58.200 0.083 0.000 0.965 63 S CB -0.016 63.220 63.200 0.059 0.000 0.812 63 S HN 0.198 nan 8.310 nan 0.000 0.482 64 L N 0.349 121.639 121.223 0.112 0.000 2.240 64 L HA 0.070 4.410 4.340 0.000 0.000 0.211 64 L C 0.967 177.916 176.870 0.131 0.000 1.106 64 L CA 0.478 55.377 54.840 0.099 0.000 0.793 64 L CB -0.409 41.706 42.059 0.093 0.000 0.927 64 L HN 0.285 nan 8.230 nan 0.000 0.446 65 H N -0.154 118.931 119.070 0.025 0.000 2.764 65 H HA 0.338 4.894 4.556 0.000 0.000 0.341 65 H C 0.948 176.285 175.328 0.015 0.000 1.072 65 H CA 0.457 56.512 56.048 0.012 0.000 1.444 65 H CB 1.013 30.785 29.762 0.017 0.000 1.458 65 H HN 0.224 nan 8.280 nan 0.000 0.572 66 G N 3.433 112.141 108.800 -0.154 0.000 2.812 66 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 66 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 66 G C 1.163 176.038 174.900 -0.043 0.000 1.275 66 G CA 0.474 45.505 45.100 -0.115 0.000 0.769 66 G HN 0.675 nan 8.290 nan 0.000 0.527 67 L N 1.696 122.919 121.223 0.001 0.000 2.131 67 L HA 0.190 4.530 4.340 0.000 0.000 0.210 67 L C 2.650 179.523 176.870 0.004 0.000 1.092 67 L CA 3.539 58.385 54.840 0.010 0.000 0.759 67 L CB -0.869 41.206 42.059 0.028 0.000 0.903 67 L HN 0.463 nan 8.230 nan 0.000 0.435 68 T N -1.124 113.434 114.554 0.006 0.000 2.866 68 T HA -0.071 4.279 4.350 0.000 0.000 0.250 68 T C 1.866 176.555 174.700 -0.019 0.000 1.033 68 T CA 0.887 62.990 62.100 0.005 0.000 1.145 68 T CB -0.239 68.645 68.868 0.027 0.000 0.866 68 T HN 0.263 nan 8.240 nan 0.000 0.434 69 R N 0.732 121.200 120.500 -0.054 0.000 2.224 69 R HA -0.247 4.093 4.340 0.000 0.000 0.255 69 R C 2.200 178.470 176.300 -0.051 0.000 1.130 69 R CA 2.546 58.595 56.100 -0.085 0.000 0.957 69 R CB -0.718 29.483 30.300 -0.166 0.000 0.907 69 R HN 0.403 nan 8.270 nan 0.000 0.446 70 T N 0.675 115.205 114.554 -0.041 0.000 2.706 70 T HA -0.029 4.321 4.350 0.000 0.000 0.255 70 T C 1.849 176.541 174.700 -0.014 0.000 1.048 70 T CA 0.992 63.077 62.100 -0.026 0.000 1.153 70 T CB -0.336 68.520 68.868 -0.021 0.000 0.865 70 T HN 0.168 nan 8.240 nan 0.000 0.414 71 L N 0.565 121.783 121.223 -0.008 0.000 2.171 71 L HA -0.184 4.156 4.340 0.000 0.000 0.216 71 L C 2.297 179.166 176.870 -0.001 0.000 1.084 71 L CA 1.030 55.869 54.840 -0.001 0.000 0.771 71 L CB -0.454 41.608 42.059 0.004 0.000 0.890 71 L HN 0.278 nan 8.230 nan 0.000 0.437 72 I N -0.707 119.860 120.570 -0.005 0.000 2.188 72 I HA -0.187 3.983 4.170 0.000 0.000 0.237 72 I C 2.798 178.911 176.117 -0.006 0.000 1.073 72 I CA 1.500 62.797 61.300 -0.004 0.000 1.359 72 I CB -1.542 36.454 38.000 -0.006 0.000 1.083 72 I HN 0.187 nan 8.210 nan 0.000 0.412 73 A N 1.433 124.247 122.820 -0.011 0.000 2.009 73 A HA -0.267 4.053 4.320 0.000 0.000 0.222 73 A C 2.004 179.584 177.584 -0.008 0.000 1.175 73 A CA 2.179 54.209 52.037 -0.012 0.000 0.651 73 A CB -0.843 18.147 19.000 -0.017 0.000 0.815 73 A HN 0.523 nan 8.150 nan 0.000 0.459 74 N N 0.111 118.808 118.700 -0.005 0.000 2.216 74 N HA -0.054 4.686 4.740 0.000 0.000 0.183 74 N C 1.889 177.402 175.510 0.005 0.000 1.017 74 N CA 1.435 54.485 53.050 -0.000 0.000 0.861 74 N CB -0.591 37.898 38.487 0.002 0.000 0.986 74 N HN 0.500 nan 8.380 nan 0.000 0.428 75 A N 0.946 123.768 122.820 0.004 0.000 1.972 75 A HA -0.055 4.265 4.320 0.000 0.000 0.219 75 A C 2.487 180.075 177.584 0.006 0.000 1.169 75 A CA 1.064 53.106 52.037 0.007 0.000 0.635 75 A CB -0.620 18.383 19.000 0.006 0.000 0.810 75 A HN 0.079 nan 8.150 nan 0.000 0.446 76 V N 0.306 120.220 119.914 0.001 0.000 2.221 76 V HA -0.256 3.864 4.120 0.000 0.000 0.240 76 V C 2.323 178.415 176.094 -0.003 0.000 1.041 76 V CA 2.228 64.527 62.300 -0.002 0.000 0.991 76 V CB -0.745 31.074 31.823 -0.006 0.000 0.634 76 V HN 0.532 nan 8.190 nan 0.000 0.450 77 K N 0.327 120.723 120.400 -0.007 0.000 2.293 77 K HA -0.176 4.144 4.320 0.000 0.000 0.204 77 K C 2.020 178.615 176.600 -0.008 0.000 1.045 77 K CA 1.369 57.648 56.287 -0.013 0.000 0.933 77 K CB -0.584 31.907 32.500 -0.015 0.000 0.736 77 K HN 0.612 nan 8.250 nan 0.000 0.463 78 G N 0.955 109.760 108.800 0.008 0.000 2.421 78 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 78 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 78 G C 1.439 176.364 174.900 0.042 0.000 1.143 78 G CA 0.770 45.888 45.100 0.030 0.000 0.784 78 G HN 0.260 nan 8.290 nan 0.000 0.541 79 V N -0.451 119.479 119.914 0.025 0.000 3.623 79 V HA 0.275 4.395 4.120 0.000 0.000 0.271 79 V C 0.850 176.953 176.094 0.015 0.000 1.248 79 V CA 0.675 62.992 62.300 0.029 0.000 1.156 79 V CB -0.296 31.538 31.823 0.019 0.000 0.870 79 V HN 0.333 nan 8.190 nan 0.000 0.453 80 S N 0.122 115.818 115.700 -0.007 0.000 2.112 80 S HA 0.479 4.949 4.470 0.000 0.000 0.151 80 S C -0.316 174.238 174.600 -0.075 0.000 1.723 80 S CA -0.400 57.781 58.200 -0.031 0.000 1.263 80 S CB -0.157 63.027 63.200 -0.026 0.000 1.194 80 S HN 0.579 nan 8.310 nan 0.000 0.419 81 E N 0.344 120.465 120.200 -0.131 0.000 5.642 81 E HA -0.155 4.195 4.350 0.000 0.000 0.186 81 E C 0.423 176.890 176.600 -0.222 0.000 1.588 81 E CA 0.622 56.844 56.400 -0.297 0.000 1.263 81 E CB -1.241 28.311 29.700 -0.247 0.000 1.005 81 E HN 0.963 nan 8.360 nan 0.000 0.322 82 G N 1.780 110.458 108.800 -0.203 0.000 4.162 82 G HA2 0.165 4.125 3.960 0.000 0.000 0.252 82 G HA3 0.165 4.125 3.960 0.000 0.000 0.252 82 G C 0.531 175.497 174.900 0.111 0.000 1.064 82 G CA -0.185 44.898 45.100 -0.029 0.000 0.850 82 G HN 0.467 nan 8.290 nan 0.000 0.454 83 Y N 1.296 121.594 120.300 -0.003 0.000 2.229 83 Y HA 0.137 4.687 4.550 0.000 0.000 0.203 83 Y C 1.902 177.801 175.900 -0.000 0.000 0.940 83 Y CA 0.929 59.030 58.100 0.002 0.000 0.928 83 Y CB -0.697 37.768 38.460 0.008 0.000 0.947 83 Y HN 0.334 nan 8.280 nan 0.000 0.549 84 S N -0.074 115.749 115.700 0.204 0.000 3.922 84 S HA -0.199 4.271 4.470 0.000 0.000 0.641 84 S C -0.735 173.906 174.600 0.069 0.000 1.746 84 S CA 0.366 58.618 58.200 0.087 0.000 1.907 84 S CB -0.746 62.472 63.200 0.032 0.000 0.326 84 S HN 0.828 nan 8.310 nan 0.000 1.786 85 K N 0.570 120.979 120.400 0.015 0.000 6.826 85 K HA -0.163 4.157 4.320 0.000 0.000 0.788 85 K C -0.889 175.721 176.600 0.016 0.000 2.287 85 K CA 1.690 57.961 56.287 -0.027 0.000 1.704 85 K CB -1.452 31.016 32.500 -0.052 0.000 2.053 85 K HN 1.011 nan 8.250 nan 0.000 0.296 86 E N 5.345 125.553 120.200 0.014 0.000 2.393 86 E HA 0.661 5.011 4.350 0.000 0.000 0.273 86 E C -0.588 176.066 176.600 0.090 0.000 0.918 86 E CA -1.034 55.398 56.400 0.054 0.000 0.773 86 E CB 1.512 31.246 29.700 0.055 0.000 1.275 86 E HN 0.398 nan 8.360 nan 0.000 0.451 87 L N 0.878 122.164 121.223 0.104 0.000 2.354 87 L HA 0.489 4.829 4.340 0.000 0.000 0.269 87 L C -0.565 176.373 176.870 0.114 0.000 1.005 87 L CA -1.325 53.605 54.840 0.151 0.000 0.819 87 L CB 1.618 43.764 42.059 0.145 0.000 1.311 87 L HN 0.332 nan 8.230 nan 0.000 0.423 88 L N 4.147 125.456 121.223 0.143 0.000 2.295 88 L HA 0.419 4.759 4.340 0.000 0.000 0.281 88 L C -0.082 176.869 176.870 0.135 0.000 1.018 88 L CA -0.419 54.482 54.840 0.102 0.000 0.841 88 L CB 1.091 43.188 42.059 0.063 0.000 1.218 88 L HN 0.532 nan 8.230 nan 0.000 0.424 89 I N 2.092 122.725 120.570 0.107 0.000 2.575 89 I HA 0.428 4.598 4.170 0.000 0.000 0.285 89 I C -0.066 176.124 176.117 0.121 0.000 1.085 89 I CA 0.353 61.739 61.300 0.143 0.000 1.403 89 I CB 0.506 38.566 38.000 0.099 0.000 1.409 89 I HN 0.337 nan 8.210 nan 0.000 0.557 90 K N 4.524 125.027 120.400 0.172 0.000 2.422 90 K HA 0.817 5.137 4.320 0.000 0.000 0.251 90 K C -0.563 176.070 176.600 0.054 0.000 0.933 90 K CA -0.536 55.786 56.287 0.058 0.000 0.798 90 K CB 1.860 34.316 32.500 -0.073 0.000 1.238 90 K HN 1.188 nan 8.250 nan 0.000 0.428 91 G N 2.001 110.750 108.800 -0.085 0.000 2.760 91 G HA2 -0.022 3.938 3.960 0.000 0.000 0.540 91 G HA3 -0.022 3.938 3.960 0.000 0.000 0.540 91 G C 0.650 175.396 174.900 -0.256 0.000 1.476 91 G CA -0.817 44.090 45.100 -0.322 0.000 0.949 91 G HN 0.487 nan 8.290 nan 0.000 0.633 92 I N 1.276 121.699 120.570 -0.245 0.000 2.345 92 I HA -0.329 3.841 4.170 0.000 0.000 0.228 92 I C 2.718 178.792 176.117 -0.071 0.000 0.960 92 I CA 2.632 63.850 61.300 -0.138 0.000 1.262 92 I CB -0.232 37.690 38.000 -0.130 0.000 0.969 92 I HN 0.719 nan 8.210 nan 0.000 0.385 93 G N -0.874 107.892 108.800 -0.056 0.000 2.985 93 G HA2 -0.023 3.937 3.960 0.000 0.000 0.209 93 G HA3 -0.023 3.937 3.960 0.000 0.000 0.209 93 G C 0.169 175.214 174.900 0.241 0.000 1.165 93 G CA -0.162 44.987 45.100 0.082 0.000 0.776 93 G HN 0.139 nan 8.290 nan 0.000 0.541 94 Y N 1.494 121.772 120.300 -0.035 0.000 2.377 94 Y HA 0.492 5.042 4.550 0.000 0.000 0.330 94 Y C 1.005 176.889 175.900 -0.028 0.000 1.108 94 Y CA -1.476 56.600 58.100 -0.040 0.000 1.308 94 Y CB 0.455 38.890 38.460 -0.041 0.000 1.216 94 Y HN 0.318 nan 8.280 nan 0.000 0.518 95 R N 0.949 121.509 120.500 0.101 0.000 2.664 95 R HA 0.906 5.247 4.340 0.000 0.000 0.266 95 R C -1.953 174.348 176.300 0.002 0.000 1.046 95 R CA -1.101 55.026 56.100 0.046 0.000 0.885 95 R CB 1.188 31.511 30.300 0.037 0.000 1.254 95 R HN 0.566 nan 8.270 nan 0.000 0.465 96 A N 2.029 124.848 122.820 -0.003 0.000 2.325 96 A HA 0.805 5.125 4.320 0.000 0.000 0.333 96 A C -0.686 176.889 177.584 -0.015 0.000 1.155 96 A CA -0.814 51.209 52.037 -0.024 0.000 0.814 96 A CB 1.562 20.541 19.000 -0.035 0.000 1.206 96 A HN 0.802 nan 8.150 nan 0.000 0.482 97 R N 0.944 121.432 120.500 -0.019 0.000 2.869 97 R HA 0.778 5.118 4.340 0.000 0.000 0.263 97 R C -2.089 174.214 176.300 0.003 0.000 1.066 97 R CA -0.662 55.435 56.100 -0.005 0.000 0.960 97 R CB 1.345 31.642 30.300 -0.006 0.000 1.221 97 R HN 0.642 nan 8.270 nan 0.000 0.474 98 L N 0.854 122.088 121.223 0.019 0.000 2.341 98 L HA 0.598 4.938 4.340 0.000 0.000 0.267 98 L C -1.441 175.450 176.870 0.035 0.000 1.009 98 L CA -0.572 54.292 54.840 0.040 0.000 0.819 98 L CB 2.421 44.511 42.059 0.052 0.000 1.323 98 L HN 0.369 nan 8.230 nan 0.000 0.425 99 V N 4.574 124.516 119.914 0.046 0.000 2.763 99 V HA 0.665 4.785 4.120 0.000 0.000 0.257 99 V C 0.381 176.498 176.094 0.039 0.000 0.906 99 V CA 0.199 62.520 62.300 0.034 0.000 0.894 99 V CB 0.155 31.995 31.823 0.027 0.000 1.052 99 V HN 1.177 nan 8.190 nan 0.000 0.491 100 G N 4.250 113.069 108.800 0.033 0.000 2.512 100 G HA2 -0.231 3.729 3.960 0.000 0.000 0.240 100 G HA3 -0.231 3.729 3.960 0.000 0.000 0.240 100 G C 0.565 175.485 174.900 0.033 0.000 1.246 100 G CA 0.393 45.508 45.100 0.025 0.000 0.919 100 G HN 0.549 nan 8.290 nan 0.000 0.577 101 R N 0.965 121.475 120.500 0.016 0.000 2.276 101 R HA 0.394 4.734 4.340 0.000 0.000 0.203 101 R C 1.615 177.948 176.300 0.056 0.000 1.017 101 R CA 0.848 56.947 56.100 -0.002 0.000 1.010 101 R CB -0.252 30.014 30.300 -0.057 0.000 0.900 101 R HN 0.880 nan 8.270 nan 0.000 0.469 102 A N 1.554 124.429 122.820 0.092 0.000 2.313 102 A HA 0.356 4.676 4.320 0.000 0.000 0.261 102 A C -0.483 177.233 177.584 0.220 0.000 1.090 102 A CA -0.432 51.707 52.037 0.171 0.000 0.807 102 A CB 0.488 19.549 19.000 0.101 0.000 1.055 102 A HN 0.153 nan 8.150 nan 0.000 0.492 103 L N 0.305 121.661 121.223 0.222 0.000 2.343 103 L HA 0.517 4.857 4.340 0.000 0.000 0.278 103 L C -0.272 176.600 176.870 0.004 0.000 0.996 103 L CA -0.081 54.797 54.840 0.064 0.000 0.831 103 L CB 1.461 43.411 42.059 -0.182 0.000 1.232 103 L HN 0.772 nan 8.230 nan 0.000 0.413 104 E N 6.570 126.767 120.200 -0.005 0.000 2.173 104 E HA 0.398 4.748 4.350 0.000 0.000 0.249 104 E C -1.400 175.179 176.600 -0.035 0.000 0.923 104 E CA -0.605 55.785 56.400 -0.016 0.000 0.754 104 E CB 0.655 30.350 29.700 -0.009 0.000 1.177 104 E HN 0.767 nan 8.360 nan 0.000 0.430 105 L N 1.832 123.026 121.223 -0.049 0.000 2.334 105 L HA 0.727 5.067 4.340 0.000 0.000 0.275 105 L C -0.288 176.539 176.870 -0.071 0.000 1.036 105 L CA -0.810 53.992 54.840 -0.064 0.000 0.807 105 L CB 1.748 43.757 42.059 -0.083 0.000 1.231 105 L HN 0.287 nan 8.230 nan 0.000 0.438 106 T N 0.022 114.517 114.554 -0.098 0.000 2.791 106 T HA 0.515 4.865 4.350 0.000 0.000 0.288 106 T C 0.018 174.528 174.700 -0.318 0.000 0.999 106 T CA -0.420 61.600 62.100 -0.132 0.000 0.952 106 T CB 1.241 70.065 68.868 -0.073 0.000 0.938 106 T HN 0.822 nan 8.240 nan 0.000 0.444 107 V N 0.370 119.953 119.914 -0.551 0.000 2.666 107 V HA 0.769 4.889 4.120 0.000 0.000 0.306 107 V C 1.146 176.338 176.094 -1.505 0.000 1.156 107 V CA 0.101 61.608 62.300 -1.322 0.000 1.274 107 V CB -0.450 30.761 31.823 -1.019 0.000 1.536 107 V HN 1.424 nan 8.190 nan 0.000 0.640 108 G N 0.802 109.181 108.800 -0.702 0.000 2.299 108 G HA2 -0.273 3.687 3.960 0.000 0.000 0.237 108 G HA3 -0.273 3.687 3.960 0.000 0.000 0.237 108 G C -0.179 174.641 174.900 -0.133 0.000 1.027 108 G CA 0.182 45.176 45.100 -0.178 0.000 0.619 108 G HN 0.595 nan 8.290 nan 0.000 0.513 109 F N 2.416 122.337 119.950 -0.048 0.000 2.563 109 F HA 0.402 4.929 4.527 0.000 0.000 0.363 109 F C 1.975 177.797 175.800 0.036 0.000 1.123 109 F CA -0.077 57.922 58.000 -0.001 0.000 1.307 109 F CB 0.959 39.950 39.000 -0.014 0.000 1.115 109 F HN 0.252 nan 8.300 nan 0.000 0.592 110 S N 0.296 116.159 115.700 0.271 0.000 2.795 110 S HA -0.061 4.409 4.470 0.000 0.000 0.236 110 S C -0.088 174.676 174.600 0.274 0.000 0.973 110 S CA 0.612 58.930 58.200 0.197 0.000 0.982 110 S CB -1.151 62.133 63.200 0.140 0.000 0.786 110 S HN 0.758 nan 8.310 nan 0.000 0.538 111 H N 0.214 119.352 119.070 0.114 0.000 3.121 111 H HA 0.413 4.969 4.556 0.000 0.000 0.337 111 H C -2.856 172.528 175.328 0.094 0.000 1.198 111 H CA -0.989 55.103 56.048 0.074 0.000 1.274 111 H CB 1.514 31.300 29.762 0.039 0.000 1.954 111 H HN 0.002 nan 8.280 nan 0.000 0.531 112 P HA 0.192 nan 4.420 nan 0.000 0.274 112 P C -0.907 176.408 177.300 0.024 0.000 1.260 112 P CA -0.385 62.683 63.100 -0.053 0.000 0.793 112 P CB 1.145 32.766 31.700 -0.132 0.000 1.048 113 V N 0.951 120.882 119.914 0.029 0.000 2.443 113 V HA 0.211 4.331 4.120 0.000 0.000 0.293 113 V C 0.283 176.387 176.094 0.016 0.000 1.021 113 V CA -0.825 61.500 62.300 0.041 0.000 0.848 113 V CB 1.693 33.559 31.823 0.072 0.000 0.998 113 V HN 0.448 nan 8.190 nan 0.000 0.424 114 V N 3.563 123.491 119.914 0.023 0.000 2.439 114 V HA 0.710 4.830 4.120 0.000 0.000 0.282 114 V C -0.209 175.911 176.094 0.045 0.000 1.039 114 V CA -0.451 61.867 62.300 0.029 0.000 0.913 114 V CB 1.511 33.354 31.823 0.033 0.000 0.983 114 V HN 0.507 nan 8.190 nan 0.000 0.460 115 V N 4.791 124.744 119.914 0.065 0.000 2.260 115 V HA 0.308 4.428 4.120 0.000 0.000 0.263 115 V C 0.461 176.696 176.094 0.234 0.000 1.036 115 V CA -0.359 62.009 62.300 0.114 0.000 0.874 115 V CB 0.587 32.446 31.823 0.059 0.000 1.116 115 V HN 1.065 nan 8.190 nan 0.000 0.454 116 E N 6.395 126.684 120.200 0.150 0.000 2.493 116 E HA 0.048 4.398 4.350 0.000 0.000 0.255 116 E C -2.094 174.576 176.600 0.117 0.000 0.999 116 E CA -0.925 55.547 56.400 0.120 0.000 0.934 116 E CB 1.181 30.914 29.700 0.056 0.000 0.940 116 E HN 0.385 nan 8.360 nan 0.000 0.473 117 P HA 0.178 nan 4.420 nan 0.000 0.271 117 P C -2.412 174.799 177.300 -0.147 0.000 1.218 117 P CA -1.034 61.929 63.100 -0.228 0.000 0.780 117 P CB 0.501 31.712 31.700 -0.815 0.000 0.901 118 P HA 0.192 nan 4.420 nan 0.000 0.289 118 P C -0.181 177.057 177.300 -0.104 0.000 1.299 118 P CA -0.271 62.785 63.100 -0.074 0.000 0.766 118 P CB 0.432 32.112 31.700 -0.033 0.000 1.226 119 E N -0.579 119.578 120.200 -0.071 0.000 2.465 119 E HA 0.295 4.645 4.350 0.000 0.000 0.260 119 E C 0.969 177.517 176.600 -0.087 0.000 0.980 119 E CA 1.323 57.680 56.400 -0.071 0.000 0.927 119 E CB -1.041 28.632 29.700 -0.046 0.000 0.934 119 E HN 0.741 nan 8.360 nan 0.000 0.459 120 G N 4.250 112.988 108.800 -0.103 0.000 2.273 120 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 120 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 120 G C -0.022 174.781 174.900 -0.163 0.000 1.047 120 G CA 0.426 45.457 45.100 -0.116 0.000 0.869 120 G HN 0.455 nan 8.290 nan 0.000 0.502 121 I N -0.228 120.210 120.570 -0.221 0.000 2.656 121 I HA 0.468 4.638 4.170 0.000 0.000 0.292 121 I C -0.139 175.731 176.117 -0.413 0.000 1.144 121 I CA -0.751 60.373 61.300 -0.293 0.000 1.038 121 I CB 2.585 40.420 38.000 -0.275 0.000 1.244 121 I HN 0.077 nan 8.210 nan 0.000 0.420 122 T N 4.945 119.270 114.554 -0.382 0.000 2.893 122 T HA 0.583 4.933 4.350 0.000 0.000 0.291 122 T C -0.760 173.843 174.700 -0.161 0.000 1.028 122 T CA -0.471 61.430 62.100 -0.332 0.000 0.995 122 T CB 1.374 70.109 68.868 -0.221 0.000 1.051 122 T HN 0.175 nan 8.240 nan 0.000 0.470 123 F N 1.573 121.500 119.950 -0.040 0.000 2.436 123 F HA 0.437 4.964 4.527 0.000 0.000 0.340 123 F C 0.812 176.609 175.800 -0.005 0.000 1.113 123 F CA -1.158 56.833 58.000 -0.016 0.000 1.022 123 F CB 1.435 40.431 39.000 -0.007 0.000 1.128 123 F HN 0.281 nan 8.300 nan 0.000 0.466 124 E N 2.744 123.069 120.200 0.209 0.000 2.179 124 E HA 0.375 4.725 4.350 0.000 0.000 0.275 124 E C -0.661 175.987 176.600 0.079 0.000 0.945 124 E CA -0.490 55.981 56.400 0.117 0.000 0.792 124 E CB 2.773 32.533 29.700 0.100 0.000 1.125 124 E HN 0.328 nan 8.360 nan 0.000 0.397 125 V N 4.431 124.382 119.914 0.060 0.000 2.562 125 V HA 0.088 4.208 4.120 0.000 0.000 0.274 125 V C -1.405 174.708 176.094 0.032 0.000 1.075 125 V CA -0.898 61.424 62.300 0.037 0.000 1.204 125 V CB 0.629 32.471 31.823 0.032 0.000 1.478 125 V HN 0.514 nan 8.190 nan 0.000 0.622 126 P HA -0.118 nan 4.420 nan 0.000 0.208 126 P C 0.454 177.767 177.300 0.021 0.000 1.189 126 P CA 1.426 64.543 63.100 0.028 0.000 0.931 126 P CB 0.425 32.143 31.700 0.030 0.000 0.783 127 E N -0.542 119.669 120.200 0.019 0.000 2.385 127 E HA 0.128 4.478 4.350 0.000 0.000 0.254 127 E C -1.620 174.989 176.600 0.015 0.000 1.228 127 E CA -1.788 54.621 56.400 0.015 0.000 0.956 127 E CB -0.462 29.246 29.700 0.013 0.000 1.116 127 E HN 0.262 nan 8.360 nan 0.000 0.507 128 P HA -0.010 nan 4.420 nan 0.000 0.251 128 P C 0.688 177.998 177.300 0.016 0.000 1.223 128 P CA 0.950 64.058 63.100 0.013 0.000 0.796 128 P CB 0.239 31.946 31.700 0.012 0.000 1.068 129 T N -3.811 110.754 114.554 0.018 0.000 3.200 129 T HA 0.334 4.684 4.350 0.000 0.000 0.284 129 T C 0.527 175.243 174.700 0.027 0.000 1.009 129 T CA -0.477 61.638 62.100 0.025 0.000 0.907 129 T CB 0.066 68.948 68.868 0.023 0.000 1.120 129 T HN -0.101 nan 8.240 nan 0.000 0.534 130 R N 0.413 120.927 120.500 0.022 0.000 2.621 130 R HA 0.776 5.116 4.340 0.000 0.000 0.292 130 R C -1.759 174.555 176.300 0.022 0.000 0.969 130 R CA -0.714 55.403 56.100 0.028 0.000 0.887 130 R CB 2.684 33.001 30.300 0.027 0.000 1.180 130 R HN 0.153 nan 8.270 nan 0.000 0.450 131 V N 3.355 123.285 119.914 0.025 0.000 2.851 131 V HA 0.520 4.640 4.120 0.000 0.000 0.307 131 V C -0.954 175.160 176.094 0.033 0.000 1.129 131 V CA -0.936 61.369 62.300 0.009 0.000 0.932 131 V CB 2.546 34.339 31.823 -0.050 0.000 1.024 131 V HN 0.824 nan 8.190 nan 0.000 0.426 132 R N 2.531 123.066 120.500 0.059 0.000 2.725 132 R HA 0.898 5.238 4.340 0.000 0.000 0.277 132 R C -2.063 174.330 176.300 0.154 0.000 0.987 132 R CA -0.797 55.357 56.100 0.090 0.000 0.901 132 R CB 2.209 32.562 30.300 0.090 0.000 1.207 132 R HN 0.323 nan 8.270 nan 0.000 0.463 133 V N 1.901 121.914 119.914 0.164 0.000 2.398 133 V HA 0.331 4.451 4.120 0.000 0.000 0.286 133 V C -0.320 175.848 176.094 0.124 0.000 1.026 133 V CA -0.540 61.897 62.300 0.229 0.000 0.868 133 V CB 1.815 33.788 31.823 0.250 0.000 0.982 133 V HN 0.857 nan 8.190 nan 0.000 0.443 134 S N 3.405 119.117 115.700 0.020 0.000 2.429 134 S HA 0.825 5.295 4.470 0.000 0.000 0.302 134 S C 0.293 174.703 174.600 -0.317 0.000 1.115 134 S CA -0.440 57.643 58.200 -0.195 0.000 1.095 134 S CB 1.484 64.419 63.200 -0.441 0.000 0.987 134 S HN 1.110 nan 8.310 nan 0.000 0.474 135 G N 1.024 109.700 108.800 -0.206 0.000 2.718 135 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 135 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 135 G C -0.218 174.720 174.900 0.064 0.000 1.421 135 G CA -0.734 44.294 45.100 -0.119 0.000 0.902 135 G HN 0.509 nan 8.290 nan 0.000 0.501 136 I N 0.343 120.931 120.570 0.030 0.000 3.226 136 I HA 0.093 4.263 4.170 0.000 0.000 0.277 136 I C 1.747 177.903 176.117 0.065 0.000 1.243 136 I CA 0.314 61.672 61.300 0.096 0.000 1.459 136 I CB -0.046 37.985 38.000 0.052 0.000 1.093 136 I HN 0.535 nan 8.210 nan 0.000 0.453 137 D N 0.749 121.171 120.400 0.038 0.000 1.992 137 D HA -0.040 4.600 4.640 0.000 0.000 0.280 137 D C 1.745 178.065 176.300 0.034 0.000 1.060 137 D CA 1.080 55.097 54.000 0.027 0.000 0.877 137 D CB 0.572 41.380 40.800 0.013 0.000 1.010 137 D HN 0.097 nan 8.370 nan 0.000 0.385 138 K N -1.887 118.531 120.400 0.029 0.000 1.302 138 K HA -0.189 4.131 4.320 0.000 0.000 0.165 138 K C 1.579 178.191 176.600 0.020 0.000 2.401 138 K CA 0.712 57.014 56.287 0.026 0.000 1.170 138 K CB -1.205 31.307 32.500 0.020 0.000 2.673 138 K HN 0.042 nan 8.250 nan 0.000 0.315 139 Q N 2.228 122.039 119.800 0.018 0.000 2.061 139 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 139 Q C 1.182 177.195 176.000 0.022 0.000 0.984 139 Q CA 2.455 58.270 55.803 0.019 0.000 0.846 139 Q CB -0.039 28.708 28.738 0.016 0.000 0.902 139 Q HN 0.412 nan 8.270 nan 0.000 0.421 140 K N -0.762 119.649 120.400 0.020 0.000 2.504 140 K HA 0.024 4.344 4.320 0.000 0.000 0.195 140 K C 1.709 178.328 176.600 0.031 0.000 1.036 140 K CA 0.603 56.902 56.287 0.020 0.000 0.984 140 K CB 0.309 32.812 32.500 0.005 0.000 0.788 140 K HN 0.070 nan 8.250 nan 0.000 0.488 141 V N 0.002 119.935 119.914 0.032 0.000 2.326 141 V HA -0.057 4.063 4.120 0.000 0.000 0.238 141 V C 2.302 178.420 176.094 0.040 0.000 1.038 141 V CA 1.925 64.251 62.300 0.042 0.000 1.032 141 V CB -0.708 31.137 31.823 0.036 0.000 0.675 141 V HN 0.397 nan 8.190 nan 0.000 0.467 142 G N -0.572 108.241 108.800 0.021 0.000 2.503 142 G HA2 -0.315 3.646 3.960 0.000 0.000 0.221 142 G HA3 -0.315 3.646 3.960 0.000 0.000 0.221 142 G C 1.512 176.448 174.900 0.060 0.000 1.131 142 G CA 0.979 46.090 45.100 0.019 0.000 0.756 142 G HN 0.412 nan 8.290 nan 0.000 0.572 143 Q N 0.007 119.843 119.800 0.059 0.000 1.967 143 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 143 Q C 3.073 179.126 176.000 0.088 0.000 0.985 143 Q CA 1.261 57.105 55.803 0.068 0.000 0.839 143 Q CB -1.016 27.753 28.738 0.052 0.000 0.906 143 Q HN 0.359 nan 8.270 nan 0.000 0.423 144 V N 1.438 121.411 119.914 0.098 0.000 2.594 144 V HA -0.267 3.853 4.120 0.000 0.000 0.253 144 V C 2.336 178.512 176.094 0.136 0.000 1.069 144 V CA 1.518 63.900 62.300 0.136 0.000 1.082 144 V CB -1.122 30.820 31.823 0.199 0.000 0.680 144 V HN 0.341 nan 8.190 nan 0.000 0.469 145 A N 0.405 123.302 122.820 0.128 0.000 1.841 145 A HA -0.190 4.130 4.320 0.000 0.000 0.216 145 A C 2.469 180.203 177.584 0.251 0.000 1.199 145 A CA 2.408 54.536 52.037 0.151 0.000 0.621 145 A CB -1.087 17.945 19.000 0.053 0.000 0.835 145 A HN 0.574 nan 8.150 nan 0.000 0.445 146 A N -0.297 122.682 122.820 0.266 0.000 1.933 146 A HA -0.214 4.106 4.320 0.000 0.000 0.218 146 A C 1.913 179.558 177.584 0.101 0.000 1.175 146 A CA 1.682 53.855 52.037 0.227 0.000 0.628 146 A CB -0.994 18.126 19.000 0.201 0.000 0.814 146 A HN 0.730 nan 8.150 nan 0.000 0.444 147 N N -0.307 118.448 118.700 0.092 0.000 2.192 147 N HA -0.161 4.579 4.740 0.000 0.000 0.188 147 N C 1.473 177.008 175.510 0.042 0.000 1.013 147 N CA 1.322 54.409 53.050 0.061 0.000 0.863 147 N CB -0.181 38.349 38.487 0.071 0.000 0.990 147 N HN 0.376 nan 8.380 nan 0.000 0.430 148 I N 0.938 121.534 120.570 0.043 0.000 2.277 148 I HA -0.153 4.017 4.170 0.000 0.000 0.243 148 I C 2.351 178.464 176.117 -0.006 0.000 1.094 148 I CA 0.935 62.233 61.300 -0.002 0.000 1.393 148 I CB -1.073 36.903 38.000 -0.040 0.000 1.078 148 I HN 0.106 nan 8.210 nan 0.000 0.417 149 R N 1.094 121.596 120.500 0.003 0.000 2.211 149 R HA -0.167 4.173 4.340 0.000 0.000 0.240 149 R C 2.188 178.440 176.300 -0.080 0.000 1.144 149 R CA 1.440 57.495 56.100 -0.074 0.000 0.992 149 R CB -0.020 30.162 30.300 -0.196 0.000 0.869 149 R HN 0.361 nan 8.270 nan 0.000 0.462 150 A N 0.969 123.768 122.820 -0.035 0.000 1.968 150 A HA -0.087 4.233 4.320 0.000 0.000 0.217 150 A C 1.928 179.524 177.584 0.020 0.000 1.169 150 A CA 0.846 52.873 52.037 -0.018 0.000 0.638 150 A CB -0.276 18.724 19.000 -0.001 0.000 0.812 150 A HN 0.252 nan 8.150 nan 0.000 0.446 151 I N -1.146 119.445 120.570 0.035 0.000 2.300 151 I HA -0.173 3.997 4.170 0.000 0.000 0.252 151 I C 1.288 177.510 176.117 0.175 0.000 1.119 151 I CA 1.575 62.943 61.300 0.113 0.000 1.384 151 I CB -0.857 37.191 38.000 0.080 0.000 1.062 151 I HN 0.406 nan 8.210 nan 0.000 0.426 152 R N 1.585 122.103 120.500 0.030 0.000 3.107 152 R HA 0.117 4.457 4.340 0.000 0.000 0.224 152 R C -0.223 176.034 176.300 -0.071 0.000 1.734 152 R CA -0.467 55.615 56.100 -0.031 0.000 1.303 152 R CB 0.362 30.539 30.300 -0.206 0.000 1.570 152 R HN 0.024 nan 8.270 nan 0.000 0.606 153 K N 2.780 123.134 120.400 -0.077 0.000 2.285 153 K HA 0.164 4.484 4.320 0.000 0.000 0.255 153 K C -1.897 174.596 176.600 -0.178 0.000 1.000 153 K CA -0.733 55.456 56.287 -0.163 0.000 0.887 153 K CB 0.085 32.506 32.500 -0.131 0.000 0.997 153 K HN 0.236 nan 8.250 nan 0.000 0.510 154 P HA -0.083 nan 4.420 nan 0.000 0.200 154 P C 0.614 177.880 177.300 -0.057 0.000 1.198 154 P CA 0.647 63.576 63.100 -0.285 0.000 0.892 154 P CB -0.156 31.079 31.700 -0.775 0.000 0.724 155 S N 0.567 116.233 115.700 -0.056 0.000 2.951 155 S HA -0.340 4.130 4.470 0.000 0.000 0.410 155 S C 1.345 175.938 174.600 -0.011 0.000 1.454 155 S CA 1.977 60.161 58.200 -0.025 0.000 1.613 155 S CB -2.550 60.627 63.200 -0.039 0.000 1.466 155 S HN 0.808 nan 8.310 nan 0.000 0.480 156 A N 1.227 124.057 122.820 0.017 0.000 2.554 156 A HA 0.006 4.326 4.320 0.000 0.000 0.303 156 A C 0.357 177.986 177.584 0.075 0.000 1.416 156 A CA 0.649 52.711 52.037 0.042 0.000 1.186 156 A CB -1.611 17.420 19.000 0.053 0.000 0.839 156 A HN 0.819 nan 8.150 nan 0.000 0.506 157 Y N 2.559 122.775 120.300 -0.140 0.000 3.059 157 Y HA -0.259 4.292 4.550 0.000 0.000 0.227 157 Y C 0.834 176.665 175.900 -0.115 0.000 0.982 157 Y CA 1.673 59.645 58.100 -0.212 0.000 0.753 157 Y CB -1.859 36.544 38.460 -0.094 0.000 1.017 157 Y HN 0.906 nan 8.280 nan 0.000 0.424 158 H N -0.443 118.685 119.070 0.097 0.000 4.339 158 H HA -0.150 4.406 4.556 0.000 0.000 0.258 158 H C 0.857 176.206 175.328 0.034 0.000 0.579 158 H CA 1.069 57.142 56.048 0.041 0.000 0.709 158 H CB -0.306 29.419 29.762 -0.062 0.000 1.090 158 H HN 0.575 nan 8.280 nan 0.000 0.300 159 E N 0.487 120.814 120.200 0.212 0.000 2.553 159 E HA -0.152 4.198 4.350 0.000 0.000 0.286 159 E C -0.576 176.109 176.600 0.141 0.000 1.245 159 E CA 1.550 57.999 56.400 0.082 0.000 1.173 159 E CB -1.067 28.634 29.700 0.001 0.000 1.850 159 E HN 0.658 nan 8.360 nan 0.000 0.587 160 K N 1.421 121.843 120.400 0.038 0.000 2.616 160 K HA 0.291 4.611 4.320 0.000 0.000 0.276 160 K C 0.570 177.351 176.600 0.301 0.000 0.979 160 K CA 1.741 58.057 56.287 0.049 0.000 1.055 160 K CB -0.586 31.881 32.500 -0.054 0.000 0.826 160 K HN 0.851 nan 8.250 nan 0.000 0.490 161 G N 1.176 110.226 108.800 0.417 0.000 2.465 161 G HA2 -0.016 3.944 3.960 0.000 0.000 0.681 161 G HA3 -0.016 3.944 3.960 0.000 0.000 0.681 161 G C -0.710 174.381 174.900 0.319 0.000 1.340 161 G CA -0.724 44.532 45.100 0.261 0.000 0.884 161 G HN 0.673 nan 8.290 nan 0.000 0.650 162 I N -0.202 120.418 120.570 0.084 0.000 2.291 162 I HA 0.658 4.828 4.170 0.000 0.000 0.290 162 I C -0.492 175.648 176.117 0.038 0.000 1.050 162 I CA -0.949 60.429 61.300 0.129 0.000 1.245 162 I CB 0.317 38.334 38.000 0.028 0.000 1.405 162 I HN 0.350 nan 8.210 nan 0.000 0.478 163 Y N 4.846 125.150 120.300 0.007 0.000 2.392 163 Y HA 0.364 4.914 4.550 0.000 0.000 0.323 163 Y C 0.903 176.864 175.900 0.102 0.000 1.291 163 Y CA -0.685 57.416 58.100 0.000 0.000 1.345 163 Y CB 0.499 38.975 38.460 0.027 0.000 1.320 163 Y HN 0.442 nan 8.280 nan 0.000 0.518 164 Y N -0.287 120.117 120.300 0.173 0.000 2.226 164 Y HA 0.232 4.782 4.550 0.000 0.000 0.275 164 Y C 1.546 177.506 175.900 0.100 0.000 1.087 164 Y CA 0.568 58.730 58.100 0.102 0.000 1.086 164 Y CB 0.058 38.561 38.460 0.072 0.000 1.026 164 Y HN 0.578 nan 8.280 nan 0.000 0.484 165 A N -0.797 122.206 122.820 0.305 0.000 2.408 165 A HA 0.243 4.563 4.320 0.000 0.000 0.195 165 A C 0.377 178.052 177.584 0.152 0.000 2.215 165 A CA 0.332 52.469 52.037 0.167 0.000 1.224 165 A CB -1.029 18.034 19.000 0.105 0.000 0.924 165 A HN 0.365 nan 8.150 nan 0.000 0.450 166 G N -0.120 108.807 108.800 0.211 0.000 2.528 166 G HA2 0.544 4.504 3.960 0.000 0.000 0.289 166 G HA3 0.544 4.504 3.960 0.000 0.000 0.289 166 G C -0.403 174.596 174.900 0.164 0.000 1.192 166 G CA -0.226 44.975 45.100 0.169 0.000 0.921 166 G HN 0.301 nan 8.290 nan 0.000 0.512 167 E N 0.244 120.520 120.200 0.126 0.000 2.244 167 E HA 0.352 4.702 4.350 0.000 0.000 0.266 167 E C -1.987 174.701 176.600 0.146 0.000 0.914 167 E CA -1.396 55.074 56.400 0.117 0.000 0.794 167 E CB 1.866 31.598 29.700 0.053 0.000 1.210 167 E HN 0.416 nan 8.360 nan 0.000 0.414 168 P HA 0.128 nan 4.420 nan 0.000 0.275 168 P C -0.934 176.504 177.300 0.231 0.000 1.227 168 P CA -0.320 62.934 63.100 0.258 0.000 0.781 168 P CB 1.031 32.946 31.700 0.359 0.000 0.906 169 V N 3.783 123.875 119.914 0.298 0.000 2.667 169 V HA 0.339 4.459 4.120 0.000 0.000 0.308 169 V C 0.897 177.235 176.094 0.407 0.000 1.048 169 V CA -1.037 61.416 62.300 0.256 0.000 0.928 169 V CB 1.644 33.552 31.823 0.142 0.000 1.004 169 V HN 0.763 nan 8.190 nan 0.000 0.444 170 R N 0.000 120.747 120.500 0.411 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.398 56.100 0.496 0.000 0.921 170 R CB 0.000 30.425 30.300 0.208 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535