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 2wrj_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL KPGKAGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.295 177.300 -0.008 0.000 1.155 12 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 12 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 13 K N 0.256 120.652 120.400 -0.007 0.000 2.001 13 K HA 0.042 4.362 4.320 0.000 0.000 0.221 13 K C 1.440 178.035 176.600 -0.007 0.000 0.991 13 K CA 1.536 57.819 56.287 -0.006 0.000 1.047 13 K CB -1.265 31.232 32.500 -0.004 0.000 0.867 13 K HN 0.767 nan 8.250 nan 0.000 0.469 14 G N 2.370 111.166 108.800 -0.007 0.000 3.297 14 G HA2 0.137 4.097 3.960 0.000 0.000 0.225 14 G HA3 0.137 4.097 3.960 0.000 0.000 0.225 14 G C 0.482 175.375 174.900 -0.011 0.000 1.171 14 G CA 0.254 45.350 45.100 -0.008 0.000 1.652 14 G HN 0.201 nan 8.290 nan 0.000 0.564 15 V N -3.161 116.745 119.914 -0.012 0.000 3.267 15 V HA 0.945 5.065 4.120 0.000 0.000 0.317 15 V C -0.152 175.935 176.094 -0.013 0.000 1.131 15 V CA -1.011 61.280 62.300 -0.015 0.000 1.031 15 V CB 2.196 34.009 31.823 -0.016 0.000 1.159 15 V HN 0.065 nan 8.190 nan 0.000 0.454 16 S N 0.189 115.881 115.700 -0.014 0.000 2.545 16 S HA 0.381 4.851 4.470 0.000 0.000 0.259 16 S C -0.941 173.651 174.600 -0.013 0.000 1.092 16 S CA -0.456 57.737 58.200 -0.012 0.000 1.054 16 S CB 1.199 64.392 63.200 -0.011 0.000 1.146 16 S HN 0.881 nan 8.310 nan 0.000 0.447 17 V N 3.782 123.689 119.914 -0.012 0.000 2.247 17 V HA 0.243 4.363 4.120 0.000 0.000 0.262 17 V C 0.855 176.942 176.094 -0.011 0.000 1.096 17 V CA -0.400 61.892 62.300 -0.013 0.000 0.895 17 V CB 0.057 31.872 31.823 -0.013 0.000 1.141 17 V HN 0.730 nan 8.190 nan 0.000 0.478 18 E N 2.126 122.320 120.200 -0.011 0.000 3.368 18 E HA 0.405 4.755 4.350 0.000 0.000 0.320 18 E C -0.134 176.460 176.600 -0.010 0.000 1.507 18 E CA 0.139 56.533 56.400 -0.010 0.000 1.600 18 E CB 1.021 30.715 29.700 -0.009 0.000 1.117 18 E HN 0.372 nan 8.360 nan 0.000 0.726 19 V N -1.889 118.020 119.914 -0.009 0.000 3.080 19 V HA 0.810 4.930 4.120 0.000 0.000 0.311 19 V C -0.545 175.544 176.094 -0.008 0.000 1.389 19 V CA -0.099 62.196 62.300 -0.008 0.000 1.049 19 V CB 1.609 33.427 31.823 -0.008 0.000 1.078 19 V HN 0.937 nan 8.190 nan 0.000 0.468 20 A N -0.349 122.466 122.820 -0.007 0.000 2.590 20 A HA 0.615 4.935 4.320 0.000 0.000 0.286 20 A C -2.838 174.742 177.584 -0.006 0.000 1.022 20 A CA 0.199 52.232 52.037 -0.006 0.000 0.558 20 A CB -0.804 18.192 19.000 -0.006 0.000 1.544 20 A HN 0.568 nan 8.150 nan 0.000 0.697 21 P HA 0.113 nan 4.420 nan 0.000 0.202 21 P C 1.321 178.618 177.300 -0.005 0.000 1.189 21 P CA 2.243 65.341 63.100 -0.004 0.000 0.921 21 P CB 0.041 31.740 31.700 -0.003 0.000 0.756 22 G N -2.228 106.569 108.800 -0.004 0.000 3.079 22 G HA2 0.087 4.047 3.960 0.000 0.000 0.233 22 G HA3 0.087 4.047 3.960 0.000 0.000 0.233 22 G C 0.510 175.407 174.900 -0.006 0.000 1.062 22 G CA -0.179 44.919 45.100 -0.004 0.000 0.809 22 G HN 0.086 nan 8.290 nan 0.000 0.535 23 R N -0.183 120.313 120.500 -0.006 0.000 2.560 23 R HA 0.551 4.891 4.340 0.000 0.000 0.270 23 R C -1.129 175.166 176.300 -0.009 0.000 1.074 23 R CA -0.246 55.850 56.100 -0.007 0.000 1.140 23 R CB 1.804 32.101 30.300 -0.006 0.000 1.073 23 R HN -0.047 nan 8.270 nan 0.000 0.527 24 V N 2.800 122.707 119.914 -0.011 0.000 2.675 24 V HA 0.118 4.238 4.120 0.000 0.000 0.266 24 V C -0.565 175.521 176.094 -0.013 0.000 0.974 24 V CA -0.857 61.435 62.300 -0.012 0.000 0.890 24 V CB 1.289 33.103 31.823 -0.015 0.000 1.055 24 V HN 0.687 nan 8.190 nan 0.000 0.477 25 K N 2.446 122.839 120.400 -0.012 0.000 2.355 25 K HA 0.584 4.904 4.320 0.000 0.000 0.270 25 K C -0.578 176.013 176.600 -0.015 0.000 1.003 25 K CA -0.236 56.043 56.287 -0.013 0.000 0.957 25 K CB 1.479 33.972 32.500 -0.011 0.000 0.939 25 K HN 0.359 nan 8.250 nan 0.000 0.482 26 V N 3.471 123.374 119.914 -0.017 0.000 2.462 26 V HA 0.143 4.263 4.120 0.000 0.000 0.288 26 V C -0.859 175.222 176.094 -0.021 0.000 1.020 26 V CA -0.933 61.355 62.300 -0.020 0.000 0.857 26 V CB 1.378 33.187 31.823 -0.024 0.000 1.013 26 V HN 0.670 nan 8.190 nan 0.000 0.431 27 K N 3.418 123.807 120.400 -0.018 0.000 2.211 27 K HA 0.786 5.106 4.320 0.000 0.000 0.275 27 K C 0.400 176.989 176.600 -0.020 0.000 1.024 27 K CA -0.248 56.028 56.287 -0.017 0.000 0.887 27 K CB 2.135 34.627 32.500 -0.013 0.000 1.084 27 K HN 0.800 nan 8.250 nan 0.000 0.463 28 G N 2.199 110.985 108.800 -0.023 0.000 2.870 28 G HA2 0.319 4.279 3.960 0.000 0.000 0.299 28 G HA3 0.319 4.279 3.960 0.000 0.000 0.299 28 G C -2.265 172.622 174.900 -0.022 0.000 1.324 28 G CA -0.882 44.203 45.100 -0.025 0.000 0.808 28 G HN 0.264 nan 8.290 nan 0.000 0.535 29 P HA 0.052 nan 4.420 nan 0.000 0.214 29 P C 1.644 178.938 177.300 -0.010 0.000 1.162 29 P CA 1.078 64.170 63.100 -0.012 0.000 0.874 29 P CB 0.287 31.982 31.700 -0.008 0.000 0.784 30 K N -0.761 119.621 120.400 -0.029 0.000 2.103 30 K HA 0.200 4.520 4.320 0.000 0.000 0.204 30 K C 1.425 178.013 176.600 -0.019 0.000 1.052 30 K CA 1.183 57.455 56.287 -0.025 0.000 0.945 30 K CB -0.692 31.750 32.500 -0.098 0.000 0.722 30 K HN 0.288 nan 8.250 nan 0.000 0.443 31 G N 0.022 108.803 108.800 -0.032 0.000 2.340 31 G HA2 0.184 4.144 3.960 0.000 0.000 0.299 31 G HA3 0.184 4.144 3.960 0.000 0.000 0.299 31 G C -1.831 173.052 174.900 -0.027 0.000 1.291 31 G CA -0.730 44.356 45.100 -0.023 0.000 0.841 31 G HN -0.008 nan 8.290 nan 0.000 0.500 32 E N -0.846 119.341 120.200 -0.022 0.000 2.207 32 E HA 0.717 5.067 4.350 0.000 0.000 0.270 32 E C -0.913 175.674 176.600 -0.022 0.000 0.927 32 E CA -0.744 55.643 56.400 -0.021 0.000 0.799 32 E CB 1.649 31.340 29.700 -0.015 0.000 1.172 32 E HN 0.394 nan 8.360 nan 0.000 0.404 33 L N 2.805 124.014 121.223 -0.022 0.000 2.385 33 L HA 0.405 4.745 4.340 0.000 0.000 0.273 33 L C -0.464 176.396 176.870 -0.017 0.000 0.990 33 L CA -0.855 53.973 54.840 -0.021 0.000 0.821 33 L CB 1.972 44.016 42.059 -0.026 0.000 1.279 33 L HN 0.459 nan 8.230 nan 0.000 0.412 34 E N 3.241 123.433 120.200 -0.014 0.000 1.986 34 E HA 0.185 4.535 4.350 0.000 0.000 0.264 34 E C -0.800 175.793 176.600 -0.011 0.000 1.023 34 E CA -0.326 56.067 56.400 -0.011 0.000 0.834 34 E CB 1.734 31.428 29.700 -0.009 0.000 1.111 34 E HN 0.229 nan 8.360 nan 0.000 0.417 35 V N 6.405 126.311 119.914 -0.013 0.000 2.352 35 V HA 0.097 4.217 4.120 0.000 0.000 0.253 35 V C -1.807 174.280 176.094 -0.011 0.000 1.083 35 V CA -1.371 60.921 62.300 -0.013 0.000 0.993 35 V CB 0.172 31.984 31.823 -0.017 0.000 1.111 35 V HN 0.364 nan 8.190 nan 0.000 0.490 36 P HA 0.179 nan 4.420 nan 0.000 0.269 36 P C -0.539 176.757 177.300 -0.006 0.000 1.263 36 P CA 0.352 63.448 63.100 -0.006 0.000 0.813 36 P CB 1.180 32.879 31.700 -0.003 0.000 0.868 37 V N 2.543 122.453 119.914 -0.007 0.000 3.019 37 V HA 0.436 4.556 4.120 0.000 0.000 0.317 37 V C 0.691 176.783 176.094 -0.003 0.000 1.094 37 V CA -0.786 61.510 62.300 -0.007 0.000 1.000 37 V CB 1.916 33.732 31.823 -0.013 0.000 1.060 37 V HN 0.509 nan 8.190 nan 0.000 0.443 38 S N 1.152 116.852 115.700 0.000 0.000 2.586 38 S HA 0.402 4.872 4.470 0.000 0.000 0.274 38 S C -2.005 172.595 174.600 -0.000 0.000 1.281 38 S CA -1.212 56.991 58.200 0.005 0.000 1.035 38 S CB 1.220 64.430 63.200 0.016 0.000 0.962 38 S HN 0.632 nan 8.310 nan 0.000 0.512 39 P HA 0.080 nan 4.420 nan 0.000 0.274 39 P C -0.580 176.709 177.300 -0.019 0.000 1.370 39 P CA 0.405 63.501 63.100 -0.007 0.000 0.760 39 P CB -0.076 31.624 31.700 -0.001 0.000 1.308 40 E N -0.022 120.165 120.200 -0.022 0.000 2.341 40 E HA 0.273 4.623 4.350 0.000 0.000 0.279 40 E C 0.503 177.065 176.600 -0.063 0.000 1.395 40 E CA -0.111 56.252 56.400 -0.063 0.000 1.648 40 E CB 0.423 30.100 29.700 -0.038 0.000 1.524 40 E HN 0.178 nan 8.360 nan 0.000 0.462 41 M N -0.343 119.227 119.600 -0.050 0.000 1.337 41 M HA 0.053 4.533 4.480 0.000 0.000 0.220 41 M C -1.015 175.272 176.300 -0.022 0.000 2.047 41 M CA 0.932 56.214 55.300 -0.030 0.000 0.559 41 M CB 0.432 33.027 32.600 -0.007 0.000 1.941 41 M HN 0.125 nan 8.290 nan 0.000 0.649 42 R N 1.451 121.941 120.500 -0.016 0.000 2.950 42 R HA 0.010 4.350 4.340 0.000 0.000 0.270 42 R C -1.533 174.762 176.300 -0.009 0.000 1.034 42 R CA 0.456 56.548 56.100 -0.013 0.000 0.668 42 R CB -2.082 28.210 30.300 -0.014 0.000 1.350 42 R HN 0.944 nan 8.270 nan 0.000 0.384 43 V N -0.369 119.539 119.914 -0.009 0.000 2.785 43 V HA 0.862 4.982 4.120 0.000 0.000 0.300 43 V C 0.741 176.830 176.094 -0.008 0.000 1.062 43 V CA -0.289 62.006 62.300 -0.008 0.000 1.029 43 V CB 1.922 33.739 31.823 -0.011 0.000 1.024 43 V HN 0.147 nan 8.190 nan 0.000 0.477 44 V N 1.994 121.904 119.914 -0.007 0.000 3.156 44 V HA 0.397 4.517 4.120 0.000 0.000 0.311 44 V C 0.395 176.486 176.094 -0.007 0.000 1.208 44 V CA -0.640 61.656 62.300 -0.006 0.000 1.063 44 V CB 2.057 33.877 31.823 -0.005 0.000 1.098 44 V HN 0.731 nan 8.190 nan 0.000 0.452 45 V N 1.172 121.082 119.914 -0.006 0.000 3.102 45 V HA 0.041 4.161 4.120 0.000 0.000 0.371 45 V C 0.808 176.899 176.094 -0.005 0.000 1.414 45 V CA -0.119 62.177 62.300 -0.007 0.000 1.565 45 V CB -1.936 29.883 31.823 -0.007 0.000 1.273 45 V HN 0.927 nan 8.190 nan 0.000 0.478 46 E N 1.927 122.125 120.200 -0.004 0.000 2.901 46 E HA -0.091 4.259 4.350 0.000 0.000 0.225 46 E C 0.435 177.034 176.600 -0.001 0.000 1.184 46 E CA 0.465 56.864 56.400 -0.002 0.000 0.933 46 E CB -0.534 29.166 29.700 0.000 0.000 1.021 46 E HN 0.844 nan 8.360 nan 0.000 0.517 47 E N 0.297 120.496 120.200 -0.002 0.000 2.880 47 E HA -0.277 4.073 4.350 0.000 0.000 0.305 47 E C 1.100 177.698 176.600 -0.002 0.000 1.377 47 E CA 0.712 57.111 56.400 -0.002 0.000 1.484 47 E CB -1.627 28.073 29.700 -0.000 0.000 1.884 47 E HN 0.504 nan 8.360 nan 0.000 0.555 48 G N 1.026 109.824 108.800 -0.002 0.000 2.752 48 G HA2 0.116 4.076 3.960 0.000 0.000 0.209 48 G HA3 0.116 4.076 3.960 0.000 0.000 0.209 48 G C 0.925 175.823 174.900 -0.004 0.000 1.392 48 G CA 1.993 47.092 45.100 -0.003 0.000 0.873 48 G HN 0.541 nan 8.290 nan 0.000 0.586 49 V N -1.342 118.570 119.914 -0.004 0.000 3.698 49 V HA 0.560 4.680 4.120 0.000 0.000 0.280 49 V C 0.499 176.590 176.094 -0.006 0.000 0.995 49 V CA -1.014 61.282 62.300 -0.006 0.000 1.000 49 V CB 0.767 32.587 31.823 -0.005 0.000 1.248 49 V HN 0.210 nan 8.190 nan 0.000 0.429 50 V N 0.221 120.130 119.914 -0.008 0.000 2.769 50 V HA 0.570 4.690 4.120 0.000 0.000 0.312 50 V C 0.158 176.248 176.094 -0.007 0.000 1.058 50 V CA -0.779 61.515 62.300 -0.009 0.000 0.952 50 V CB 1.589 33.404 31.823 -0.013 0.000 1.019 50 V HN 0.849 nan 8.190 nan 0.000 0.445 51 R N 1.286 121.784 120.500 -0.004 0.000 2.758 51 R HA 0.835 5.175 4.340 0.000 0.000 0.265 51 R C -1.552 174.748 176.300 -0.001 0.000 1.016 51 R CA -0.749 55.353 56.100 0.004 0.000 1.040 51 R CB 2.104 32.411 30.300 0.012 0.000 1.152 51 R HN 0.453 nan 8.270 nan 0.000 0.503 52 V N 1.963 121.884 119.914 0.011 0.000 2.658 52 V HA 0.106 4.226 4.120 0.000 0.000 0.259 52 V C -0.246 175.908 176.094 0.101 0.000 0.933 52 V CA -0.536 61.767 62.300 0.005 0.000 0.871 52 V CB 0.962 32.735 31.823 -0.084 0.000 1.062 52 V HN 0.639 nan 8.190 nan 0.000 0.479 53 E N 3.205 123.462 120.200 0.095 0.000 3.218 53 E HA 0.653 5.003 4.350 0.000 0.000 0.265 53 E C -0.001 176.680 176.600 0.134 0.000 1.393 53 E CA -0.464 56.007 56.400 0.118 0.000 1.160 53 E CB 1.139 30.863 29.700 0.040 0.000 1.272 53 E HN 0.703 nan 8.360 nan 0.000 0.720 54 R N -1.328 119.198 120.500 0.043 0.000 2.579 54 R HA 0.341 4.681 4.340 0.000 0.000 0.260 54 R C -2.327 173.911 176.300 -0.103 0.000 1.103 54 R CA -1.054 55.034 56.100 -0.021 0.000 0.942 54 R CB 0.168 30.492 30.300 0.040 0.000 1.251 54 R HN 0.179 nan 8.270 nan 0.000 0.450 55 P HA -0.304 nan 4.420 nan 0.000 0.212 55 P C 0.156 177.406 177.300 -0.083 0.000 0.886 55 P CA 1.684 64.666 63.100 -0.196 0.000 1.017 55 P CB -0.143 31.341 31.700 -0.360 0.000 0.686 56 S N -1.258 114.457 115.700 0.025 0.000 2.623 56 S HA 0.260 4.730 4.470 0.000 0.000 0.287 56 S C 0.381 175.114 174.600 0.222 0.000 1.123 56 S CA -0.591 57.740 58.200 0.218 0.000 1.016 56 S CB 0.655 64.037 63.200 0.304 0.000 1.233 56 S HN 0.060 nan 8.310 nan 0.000 0.512 57 D N 0.514 120.995 120.400 0.135 0.000 2.623 57 D HA 0.314 4.954 4.640 0.000 0.000 0.252 57 D C -0.274 176.038 176.300 0.020 0.000 1.294 57 D CA -0.093 53.945 54.000 0.063 0.000 0.824 57 D CB 0.277 41.085 40.800 0.014 0.000 1.070 57 D HN 0.545 nan 8.370 nan 0.000 0.487 58 E N 0.398 120.581 120.200 -0.029 0.000 2.416 58 E HA 0.144 4.494 4.350 0.000 0.000 0.254 58 E C 1.274 177.819 176.600 -0.091 0.000 1.241 58 E CA -0.335 55.985 56.400 -0.134 0.000 0.969 58 E CB 1.607 31.101 29.700 -0.343 0.000 0.999 58 E HN -0.059 nan 8.360 nan 0.000 0.481 59 R N 0.695 121.146 120.500 -0.082 0.000 2.070 59 R HA -0.180 4.160 4.340 0.000 0.000 0.233 59 R C 2.272 178.556 176.300 -0.026 0.000 1.137 59 R CA 1.810 57.887 56.100 -0.038 0.000 0.945 59 R CB -0.025 30.256 30.300 -0.033 0.000 0.845 59 R HN 0.453 nan 8.270 nan 0.000 0.430 60 R N -0.965 119.489 120.500 -0.077 0.000 2.115 60 R HA -0.229 4.111 4.340 0.000 0.000 0.239 60 R C 2.214 178.573 176.300 0.098 0.000 1.133 60 R CA 2.238 58.322 56.100 -0.026 0.000 0.935 60 R CB -1.006 29.238 30.300 -0.093 0.000 0.853 60 R HN 0.555 nan 8.270 nan 0.000 0.433 61 H N 0.577 119.659 119.070 0.021 0.000 2.256 61 H HA -0.064 4.492 4.556 0.000 0.000 0.299 61 H C 2.275 177.632 175.328 0.048 0.000 1.071 61 H CA 1.135 57.201 56.048 0.031 0.000 1.280 61 H CB -0.043 29.727 29.762 0.013 0.000 1.370 61 H HN 0.148 nan 8.280 nan 0.000 0.490 62 K N 0.561 121.053 120.400 0.154 0.000 2.077 62 K HA -0.208 4.112 4.320 0.000 0.000 0.213 62 K C 2.547 179.225 176.600 0.131 0.000 1.051 62 K CA 1.882 58.222 56.287 0.089 0.000 0.929 62 K CB -0.153 32.372 32.500 0.041 0.000 0.715 62 K HN 0.148 nan 8.250 nan 0.000 0.451 63 S N 1.244 117.006 115.700 0.103 0.000 2.344 63 S HA -0.110 4.360 4.470 0.000 0.000 0.217 63 S C 1.982 176.641 174.600 0.098 0.000 1.033 63 S CA 1.157 59.409 58.200 0.087 0.000 1.017 63 S CB -0.328 62.907 63.200 0.057 0.000 0.941 63 S HN 0.202 nan 8.310 nan 0.000 0.430 64 L N 1.021 122.307 121.223 0.106 0.000 2.081 64 L HA -0.137 4.203 4.340 0.000 0.000 0.212 64 L C 1.626 178.546 176.870 0.082 0.000 1.080 64 L CA 0.934 55.825 54.840 0.085 0.000 0.754 64 L CB -0.823 41.293 42.059 0.095 0.000 0.893 64 L HN 0.480 nan 8.230 nan 0.000 0.433 65 H N 0.051 119.140 119.070 0.032 0.000 2.790 65 H HA 0.158 4.714 4.556 0.000 0.000 0.358 65 H C 1.036 176.374 175.328 0.016 0.000 1.103 65 H CA 1.090 57.148 56.048 0.017 0.000 1.426 65 H CB 1.243 31.016 29.762 0.019 0.000 1.424 65 H HN 0.250 nan 8.280 nan 0.000 0.599 66 G N 4.146 112.610 108.800 -0.560 0.000 3.329 66 G HA2 -0.389 3.571 3.960 0.000 0.000 0.220 66 G HA3 -0.389 3.571 3.960 0.000 0.000 0.220 66 G C 1.247 176.072 174.900 -0.125 0.000 1.358 66 G CA 0.554 45.506 45.100 -0.247 0.000 0.856 66 G HN 0.639 nan 8.290 nan 0.000 0.551 67 L N 1.537 122.727 121.223 -0.055 0.000 1.997 67 L HA -0.034 4.306 4.340 0.000 0.000 0.216 67 L C 2.955 179.792 176.870 -0.054 0.000 1.074 67 L CA 3.869 58.691 54.840 -0.030 0.000 0.763 67 L CB -1.064 40.992 42.059 -0.005 0.000 0.890 67 L HN 0.558 nan 8.230 nan 0.000 0.434 68 T N -0.737 113.770 114.554 -0.078 0.000 2.643 68 T HA -0.257 4.093 4.350 0.000 0.000 0.264 68 T C 1.909 176.546 174.700 -0.104 0.000 1.045 68 T CA 1.475 63.527 62.100 -0.081 0.000 1.155 68 T CB -0.472 68.344 68.868 -0.086 0.000 0.863 68 T HN 0.363 nan 8.240 nan 0.000 0.420 69 R N 0.729 121.121 120.500 -0.180 0.000 2.350 69 R HA -0.163 4.177 4.340 0.000 0.000 0.246 69 R C 1.321 177.564 176.300 -0.096 0.000 1.182 69 R CA 1.560 57.555 56.100 -0.175 0.000 1.030 69 R CB -0.217 29.906 30.300 -0.295 0.000 0.861 69 R HN 0.363 nan 8.270 nan 0.000 0.483 70 T N -0.877 113.632 114.554 -0.074 0.000 2.987 70 T HA 0.116 4.466 4.350 0.000 0.000 0.248 70 T C 1.284 175.964 174.700 -0.034 0.000 0.997 70 T CA -0.193 61.880 62.100 -0.044 0.000 1.013 70 T CB 0.169 69.018 68.868 -0.031 0.000 1.077 70 T HN 0.023 nan 8.240 nan 0.000 0.483 71 L N 1.436 122.639 121.223 -0.035 0.000 2.191 71 L HA -0.033 4.307 4.340 0.000 0.000 0.212 71 L C 1.991 178.844 176.870 -0.029 0.000 1.103 71 L CA 0.991 55.816 54.840 -0.026 0.000 0.769 71 L CB -0.562 41.484 42.059 -0.023 0.000 0.908 71 L HN 0.252 nan 8.230 nan 0.000 0.438 72 I N -0.355 120.194 120.570 -0.036 0.000 2.086 72 I HA -0.223 3.947 4.170 0.000 0.000 0.233 72 I C 2.721 178.819 176.117 -0.032 0.000 1.060 72 I CA 1.504 62.783 61.300 -0.035 0.000 1.326 72 I CB -1.721 36.254 38.000 -0.043 0.000 1.067 72 I HN 0.199 nan 8.210 nan 0.000 0.398 73 A N 1.320 124.121 122.820 -0.032 0.000 1.985 73 A HA -0.276 4.044 4.320 0.000 0.000 0.223 73 A C 2.043 179.611 177.584 -0.027 0.000 1.189 73 A CA 2.327 54.348 52.037 -0.027 0.000 0.658 73 A CB -0.901 18.084 19.000 -0.024 0.000 0.820 73 A HN 0.575 nan 8.150 nan 0.000 0.464 74 N N -0.368 118.316 118.700 -0.026 0.000 2.300 74 N HA 0.019 4.759 4.740 0.000 0.000 0.179 74 N C 1.866 177.355 175.510 -0.033 0.000 1.016 74 N CA 1.227 54.261 53.050 -0.027 0.000 0.876 74 N CB -0.418 38.056 38.487 -0.021 0.000 0.979 74 N HN 0.501 nan 8.380 nan 0.000 0.432 75 A N 0.845 123.646 122.820 -0.031 0.000 2.015 75 A HA -0.011 4.309 4.320 0.000 0.000 0.219 75 A C 2.408 179.970 177.584 -0.037 0.000 1.163 75 A CA 0.836 52.854 52.037 -0.033 0.000 0.646 75 A CB -0.400 18.583 19.000 -0.028 0.000 0.806 75 A HN 0.050 nan 8.150 nan 0.000 0.448 76 V N 0.219 120.112 119.914 -0.035 0.000 2.239 76 V HA -0.206 3.914 4.120 0.000 0.000 0.236 76 V C 2.125 178.193 176.094 -0.045 0.000 1.040 76 V CA 2.096 64.375 62.300 -0.035 0.000 0.996 76 V CB -0.711 31.094 31.823 -0.029 0.000 0.640 76 V HN 0.516 nan 8.190 nan 0.000 0.456 77 K N 0.730 121.105 120.400 -0.043 0.000 2.589 77 K HA -0.096 4.224 4.320 0.000 0.000 0.195 77 K C 1.821 178.372 176.600 -0.081 0.000 1.040 77 K CA 0.973 57.229 56.287 -0.052 0.000 0.950 77 K CB -0.519 31.957 32.500 -0.039 0.000 0.781 77 K HN 0.592 nan 8.250 nan 0.000 0.486 78 G N 0.759 109.511 108.800 -0.079 0.000 2.572 78 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 78 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 78 G C 1.387 176.205 174.900 -0.137 0.000 1.133 78 G CA 0.692 45.730 45.100 -0.105 0.000 0.791 78 G HN 0.291 nan 8.290 nan 0.000 0.538 79 V N -1.301 118.549 119.914 -0.107 0.000 3.644 79 V HA 0.254 4.374 4.120 0.000 0.000 0.267 79 V C 1.483 177.514 176.094 -0.105 0.000 1.277 79 V CA 0.937 63.176 62.300 -0.102 0.000 1.096 79 V CB 0.262 32.048 31.823 -0.062 0.000 0.828 79 V HN 0.280 nan 8.190 nan 0.000 0.446 80 S N 0.884 116.523 115.700 -0.102 0.000 2.945 80 S HA 0.353 4.823 4.470 0.000 0.000 0.227 80 S C 0.107 174.641 174.600 -0.111 0.000 1.353 80 S CA -0.195 57.958 58.200 -0.078 0.000 1.236 80 S CB -1.096 62.075 63.200 -0.048 0.000 1.069 80 S HN 0.704 nan 8.310 nan 0.000 0.509 81 E N -0.172 119.899 120.200 -0.215 0.000 3.439 81 E HA -0.152 4.198 4.350 0.000 0.000 0.149 81 E C 0.279 176.678 176.600 -0.334 0.000 1.846 81 E CA 0.531 56.702 56.400 -0.380 0.000 0.770 81 E CB -1.470 28.222 29.700 -0.014 0.000 1.082 81 E HN 0.796 nan 8.360 nan 0.000 0.357 82 G N 1.328 109.824 108.800 -0.506 0.000 4.379 82 G HA2 0.328 4.288 3.960 0.000 0.000 0.290 82 G HA3 0.328 4.288 3.960 0.000 0.000 0.290 82 G C 0.387 175.198 174.900 -0.148 0.000 1.065 82 G CA -0.431 44.537 45.100 -0.220 0.000 0.833 82 G HN 0.308 nan 8.290 nan 0.000 0.512 83 Y N 1.173 121.476 120.300 0.005 0.000 2.387 83 Y HA 0.329 4.879 4.550 0.000 0.000 0.234 83 Y C 1.800 177.701 175.900 0.002 0.000 1.007 83 Y CA 0.581 58.686 58.100 0.009 0.000 1.012 83 Y CB -1.190 37.279 38.460 0.015 0.000 1.017 83 Y HN 0.375 nan 8.280 nan 0.000 0.486 84 S N -0.141 115.723 115.700 0.273 0.000 3.922 84 S HA -0.138 4.332 4.470 0.000 0.000 0.641 84 S C -0.595 174.032 174.600 0.045 0.000 1.746 84 S CA 0.265 58.534 58.200 0.116 0.000 1.907 84 S CB -0.840 62.410 63.200 0.082 0.000 0.326 84 S HN 1.103 nan 8.310 nan 0.000 1.786 85 K N 0.372 120.770 120.400 -0.004 0.000 7.265 85 K HA -0.170 4.150 4.320 0.000 0.000 0.656 85 K C -0.861 175.684 176.600 -0.091 0.000 2.578 85 K CA 1.685 57.928 56.287 -0.072 0.000 1.945 85 K CB -1.042 31.394 32.500 -0.106 0.000 2.193 85 K HN 1.196 nan 8.250 nan 0.000 0.248 86 E N 5.224 125.351 120.200 -0.120 0.000 2.393 86 E HA 0.570 4.920 4.350 0.000 0.000 0.273 86 E C -0.963 175.565 176.600 -0.120 0.000 0.918 86 E CA -0.931 55.407 56.400 -0.104 0.000 0.773 86 E CB 1.272 30.939 29.700 -0.056 0.000 1.275 86 E HN 0.432 nan 8.360 nan 0.000 0.451 87 L N 1.887 123.063 121.223 -0.080 0.000 2.325 87 L HA 0.355 4.695 4.340 0.000 0.000 0.281 87 L C -0.363 176.530 176.870 0.039 0.000 1.004 87 L CA -1.141 53.692 54.840 -0.012 0.000 0.823 87 L CB 1.399 43.452 42.059 -0.011 0.000 1.236 87 L HN 0.365 nan 8.230 nan 0.000 0.415 88 L N 4.894 126.170 121.223 0.089 0.000 2.319 88 L HA 0.347 4.687 4.340 0.000 0.000 0.280 88 L C -0.060 176.895 176.870 0.143 0.000 1.099 88 L CA -0.186 54.702 54.840 0.079 0.000 0.828 88 L CB 1.256 43.343 42.059 0.048 0.000 1.150 88 L HN 0.495 nan 8.230 nan 0.000 0.442 89 I N 2.626 123.262 120.570 0.110 0.000 2.382 89 I HA 0.432 4.602 4.170 0.000 0.000 0.285 89 I C -0.128 176.057 176.117 0.113 0.000 1.007 89 I CA -0.400 60.994 61.300 0.157 0.000 1.142 89 I CB 0.944 39.026 38.000 0.137 0.000 1.289 89 I HN 0.277 nan 8.210 nan 0.000 0.453 90 K N 4.683 125.162 120.400 0.131 0.000 2.209 90 K HA 0.937 5.257 4.320 0.000 0.000 0.238 90 K C 0.456 176.986 176.600 -0.117 0.000 1.028 90 K CA -0.074 56.217 56.287 0.007 0.000 0.935 90 K CB 0.926 33.406 32.500 -0.033 0.000 1.162 90 K HN 1.078 nan 8.250 nan 0.000 0.485 91 G N -0.717 107.955 108.800 -0.213 0.000 2.342 91 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 91 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 91 G C 0.085 174.809 174.900 -0.294 0.000 1.243 91 G CA -0.337 44.490 45.100 -0.455 0.000 1.083 91 G HN 0.404 nan 8.290 nan 0.000 0.500 92 I N 0.225 120.602 120.570 -0.322 0.000 5.215 92 I HA 0.440 4.610 4.170 0.000 0.000 0.239 92 I C 2.350 178.562 176.117 0.158 0.000 0.740 92 I CA 0.160 61.429 61.300 -0.050 0.000 2.528 92 I CB -0.227 37.751 38.000 -0.036 0.000 1.449 92 I HN 0.764 nan 8.210 nan 0.000 0.507 93 G N 1.254 110.210 108.800 0.260 0.000 3.297 93 G HA2 -0.011 3.949 3.960 0.000 0.000 0.225 93 G HA3 -0.011 3.949 3.960 0.000 0.000 0.225 93 G C -0.685 174.392 174.900 0.295 0.000 1.171 93 G CA 0.359 45.597 45.100 0.229 0.000 1.652 93 G HN 0.144 nan 8.290 nan 0.000 0.564 94 Y N 0.145 120.434 120.300 -0.019 0.000 2.377 94 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 94 Y C 0.711 176.608 175.900 -0.006 0.000 1.011 94 Y CA -1.687 56.404 58.100 -0.015 0.000 1.093 94 Y CB 1.679 40.132 38.460 -0.011 0.000 1.201 94 Y HN 0.509 nan 8.280 nan 0.000 0.455 95 R N 0.652 121.207 120.500 0.091 0.000 3.231 95 R HA 0.788 5.128 4.340 0.000 0.000 0.279 95 R C -2.172 174.139 176.300 0.018 0.000 0.990 95 R CA -1.014 55.120 56.100 0.056 0.000 0.879 95 R CB 0.359 30.686 30.300 0.045 0.000 1.289 95 R HN 0.698 nan 8.270 nan 0.000 0.529 96 A N 1.294 124.123 122.820 0.015 0.000 2.325 96 A HA 0.736 5.056 4.320 0.000 0.000 0.333 96 A C -0.351 177.238 177.584 0.008 0.000 1.155 96 A CA -0.876 51.164 52.037 0.004 0.000 0.814 96 A CB 1.563 20.559 19.000 -0.007 0.000 1.206 96 A HN 0.724 nan 8.150 nan 0.000 0.482 97 R N 2.480 122.986 120.500 0.011 0.000 2.718 97 R HA 0.203 4.543 4.340 0.000 0.000 0.307 97 R C -0.888 175.426 176.300 0.025 0.000 1.244 97 R CA -0.643 55.465 56.100 0.013 0.000 1.348 97 R CB -0.054 30.249 30.300 0.005 0.000 1.304 97 R HN 0.736 nan 8.270 nan 0.000 0.663 98 L N 2.080 123.326 121.223 0.039 0.000 3.152 98 L HA -0.146 4.194 4.340 0.000 0.000 0.321 98 L C -1.012 175.885 176.870 0.045 0.000 0.979 98 L CA 1.165 56.043 54.840 0.063 0.000 0.936 98 L CB 0.166 42.266 42.059 0.069 0.000 1.465 98 L HN 0.080 nan 8.230 nan 0.000 0.505 99 V N 7.703 127.644 119.914 0.045 0.000 2.270 99 V HA 0.682 4.802 4.120 0.000 0.000 0.263 99 V C 1.050 177.158 176.094 0.023 0.000 1.066 99 V CA 0.441 62.757 62.300 0.027 0.000 0.857 99 V CB -0.300 31.535 31.823 0.019 0.000 1.099 99 V HN 1.282 nan 8.190 nan 0.000 0.476 100 G N 5.334 114.145 108.800 0.017 0.000 2.498 100 G HA2 -0.246 3.714 3.960 0.000 0.000 0.245 100 G HA3 -0.246 3.714 3.960 0.000 0.000 0.245 100 G C 0.555 175.458 174.900 0.006 0.000 1.204 100 G CA 0.212 45.316 45.100 0.006 0.000 0.933 100 G HN 0.524 nan 8.290 nan 0.000 0.574 101 R N 0.917 121.408 120.500 -0.016 0.000 2.313 101 R HA 0.455 4.795 4.340 0.000 0.000 0.199 101 R C 1.258 177.519 176.300 -0.066 0.000 0.958 101 R CA 0.753 56.825 56.100 -0.047 0.000 1.047 101 R CB -0.096 30.159 30.300 -0.075 0.000 0.955 101 R HN 0.822 nan 8.270 nan 0.000 0.481 102 A N 0.948 123.765 122.820 -0.006 0.000 2.295 102 A HA 0.442 4.762 4.320 0.000 0.000 0.318 102 A C -0.999 176.679 177.584 0.156 0.000 1.134 102 A CA -0.583 51.480 52.037 0.043 0.000 0.827 102 A CB 0.907 19.925 19.000 0.031 0.000 1.136 102 A HN 0.124 nan 8.150 nan 0.000 0.493 103 L N 1.126 122.523 121.223 0.290 0.000 2.313 103 L HA 0.498 4.838 4.340 0.000 0.000 0.283 103 L C -0.081 176.863 176.870 0.124 0.000 1.013 103 L CA -0.084 54.905 54.840 0.248 0.000 0.816 103 L CB 1.318 43.566 42.059 0.316 0.000 1.236 103 L HN 0.773 nan 8.230 nan 0.000 0.419 104 E N 6.481 126.722 120.200 0.068 0.000 2.171 104 E HA 0.528 4.878 4.350 0.000 0.000 0.271 104 E C -1.865 174.743 176.600 0.014 0.000 0.916 104 E CA -0.655 55.766 56.400 0.034 0.000 0.774 104 E CB 1.444 31.155 29.700 0.018 0.000 1.128 104 E HN 0.747 nan 8.360 nan 0.000 0.403 105 L N 1.236 122.462 121.223 0.006 0.000 2.431 105 L HA 0.654 4.994 4.340 0.000 0.000 0.266 105 L C -0.610 176.241 176.870 -0.031 0.000 0.978 105 L CA -0.902 53.931 54.840 -0.011 0.000 0.822 105 L CB 1.998 44.052 42.059 -0.007 0.000 1.310 105 L HN 0.434 nan 8.230 nan 0.000 0.409 106 T N 0.117 114.626 114.554 -0.075 0.000 2.770 106 T HA 0.626 4.976 4.350 0.000 0.000 0.283 106 T C -0.007 174.485 174.700 -0.346 0.000 0.988 106 T CA -0.419 61.599 62.100 -0.137 0.000 0.957 106 T CB 1.316 70.122 68.868 -0.105 0.000 0.930 106 T HN 1.019 nan 8.240 nan 0.000 0.443 107 V N 0.139 119.752 119.914 -0.503 0.000 2.703 107 V HA 0.765 4.885 4.120 0.000 0.000 0.290 107 V C 0.911 176.359 176.094 -1.077 0.000 1.035 107 V CA -0.049 61.534 62.300 -1.195 0.000 1.185 107 V CB -0.318 31.065 31.823 -0.734 0.000 1.178 107 V HN 1.439 nan 8.190 nan 0.000 0.562 108 G N 1.766 110.118 108.800 -0.746 0.000 4.165 108 G HA2 -0.259 3.701 3.960 0.000 0.000 0.211 108 G HA3 -0.259 3.701 3.960 0.000 0.000 0.211 108 G C -0.098 174.632 174.900 -0.284 0.000 1.469 108 G CA 0.120 44.950 45.100 -0.450 0.000 0.964 108 G HN 0.803 nan 8.290 nan 0.000 0.613 109 F N 3.124 123.033 119.950 -0.069 0.000 2.594 109 F HA 0.279 4.806 4.527 0.000 0.000 0.384 109 F C 1.885 177.690 175.800 0.008 0.000 1.060 109 F CA 0.537 58.527 58.000 -0.016 0.000 1.278 109 F CB 0.248 39.243 39.000 -0.008 0.000 0.977 109 F HN 0.426 nan 8.300 nan 0.000 0.576 110 S N 1.664 117.505 115.700 0.235 0.000 3.361 110 S HA 0.180 4.650 4.470 0.000 0.000 0.246 110 S C -0.519 174.240 174.600 0.265 0.000 1.237 110 S CA -0.014 58.289 58.200 0.172 0.000 1.240 110 S CB -1.145 62.129 63.200 0.124 0.000 1.154 110 S HN 0.761 nan 8.310 nan 0.000 0.461 111 H N 0.306 119.424 119.070 0.079 0.000 3.091 111 H HA 0.239 4.795 4.556 0.000 0.000 0.298 111 H C -2.857 172.508 175.328 0.060 0.000 1.313 111 H CA -0.731 55.347 56.048 0.051 0.000 1.638 111 H CB 0.802 30.583 29.762 0.032 0.000 2.329 111 H HN 0.149 nan 8.280 nan 0.000 0.409 112 P HA 0.090 nan 4.420 nan 0.000 0.270 112 P C -0.561 176.747 177.300 0.014 0.000 1.221 112 P CA -0.254 62.821 63.100 -0.041 0.000 0.788 112 P CB 1.021 32.663 31.700 -0.098 0.000 0.904 113 V N 1.395 121.330 119.914 0.035 0.000 2.483 113 V HA 0.316 4.436 4.120 0.000 0.000 0.295 113 V C 0.446 176.563 176.094 0.039 0.000 1.035 113 V CA -0.686 61.645 62.300 0.050 0.000 0.896 113 V CB 1.662 33.529 31.823 0.074 0.000 0.986 113 V HN 0.467 nan 8.190 nan 0.000 0.447 114 V N 2.689 122.630 119.914 0.044 0.000 2.409 114 V HA 0.767 4.887 4.120 0.000 0.000 0.291 114 V C -0.592 175.545 176.094 0.073 0.000 1.020 114 V CA -0.569 61.763 62.300 0.053 0.000 0.848 114 V CB 1.550 33.398 31.823 0.040 0.000 0.990 114 V HN 0.498 nan 8.190 nan 0.000 0.430 115 V N 4.670 124.653 119.914 0.115 0.000 2.380 115 V HA 0.363 4.483 4.120 0.000 0.000 0.272 115 V C 0.197 176.420 176.094 0.214 0.000 1.011 115 V CA -0.302 62.095 62.300 0.163 0.000 0.826 115 V CB 1.144 33.083 31.823 0.192 0.000 1.040 115 V HN 1.055 nan 8.190 nan 0.000 0.441 116 E N 7.359 127.617 120.200 0.096 0.000 2.376 116 E HA 0.198 4.548 4.350 0.000 0.000 0.266 116 E C -2.273 174.295 176.600 -0.053 0.000 1.009 116 E CA -1.134 55.271 56.400 0.009 0.000 0.902 116 E CB 1.589 31.284 29.700 -0.008 0.000 0.972 116 E HN 0.395 nan 8.360 nan 0.000 0.439 117 P HA 0.277 nan 4.420 nan 0.000 0.279 117 P C -2.570 174.605 177.300 -0.207 0.000 1.239 117 P CA -1.436 61.405 63.100 -0.433 0.000 0.789 117 P CB 0.794 31.852 31.700 -1.071 0.000 0.933 118 P HA 0.157 nan 4.420 nan 0.000 0.276 118 P C -0.121 177.139 177.300 -0.068 0.000 1.244 118 P CA -0.316 62.748 63.100 -0.059 0.000 0.801 118 P CB 0.722 32.414 31.700 -0.014 0.000 1.006 119 E N 0.528 120.701 120.200 -0.045 0.000 2.606 119 E HA 0.175 4.525 4.350 0.000 0.000 0.248 119 E C 0.844 177.429 176.600 -0.025 0.000 1.005 119 E CA 0.970 57.347 56.400 -0.038 0.000 0.946 119 E CB -1.049 28.636 29.700 -0.025 0.000 0.928 119 E HN 0.791 nan 8.360 nan 0.000 0.494 120 G N 4.156 112.941 108.800 -0.025 0.000 2.159 120 G HA2 -0.158 3.802 3.960 0.000 0.000 0.170 120 G HA3 -0.158 3.802 3.960 0.000 0.000 0.170 120 G C -0.089 174.817 174.900 0.010 0.000 1.007 120 G CA -0.142 44.957 45.100 -0.002 0.000 0.672 120 G HN 0.513 nan 8.290 nan 0.000 0.507 121 I N 0.732 121.284 120.570 -0.029 0.000 2.656 121 I HA 0.532 4.702 4.170 0.000 0.000 0.292 121 I C -0.479 175.554 176.117 -0.141 0.000 1.144 121 I CA -0.787 60.493 61.300 -0.035 0.000 1.038 121 I CB 2.581 40.562 38.000 -0.031 0.000 1.244 121 I HN 0.012 nan 8.210 nan 0.000 0.420 122 T N 4.716 119.234 114.554 -0.060 0.000 2.876 122 T HA 0.572 4.922 4.350 0.000 0.000 0.289 122 T C -0.876 173.893 174.700 0.114 0.000 1.014 122 T CA -0.434 61.615 62.100 -0.085 0.000 0.986 122 T CB 1.315 70.166 68.868 -0.028 0.000 1.021 122 T HN 0.069 nan 8.240 nan 0.000 0.458 123 F N 2.552 122.493 119.950 -0.015 0.000 2.404 123 F HA 0.379 4.906 4.527 0.000 0.000 0.354 123 F C 0.791 176.574 175.800 -0.028 0.000 1.122 123 F CA -1.670 56.319 58.000 -0.018 0.000 1.080 123 F CB 0.926 39.922 39.000 -0.007 0.000 1.131 123 F HN 0.371 nan 8.300 nan 0.000 0.471 124 E N 3.340 123.628 120.200 0.147 0.000 2.194 124 E HA 0.290 4.640 4.350 0.000 0.000 0.284 124 E C -0.302 176.308 176.600 0.017 0.000 1.035 124 E CA -0.210 56.216 56.400 0.043 0.000 0.836 124 E CB 2.142 31.840 29.700 -0.004 0.000 1.070 124 E HN 0.283 nan 8.360 nan 0.000 0.401 125 V N 5.571 125.496 119.914 0.019 0.000 2.699 125 V HA 0.075 4.195 4.120 0.000 0.000 0.311 125 V C -1.279 174.815 176.094 0.001 0.000 1.160 125 V CA -0.927 61.377 62.300 0.007 0.000 1.313 125 V CB 0.412 32.247 31.823 0.020 0.000 1.553 125 V HN 0.507 nan 8.190 nan 0.000 0.630 126 P HA -0.105 nan 4.420 nan 0.000 0.202 126 P C 0.575 177.873 177.300 -0.004 0.000 1.149 126 P CA 1.277 64.373 63.100 -0.007 0.000 0.931 126 P CB 0.405 32.098 31.700 -0.012 0.000 0.762 127 E N -0.576 119.621 120.200 -0.004 0.000 2.421 127 E HA 0.070 4.420 4.350 0.000 0.000 0.253 127 E C -1.462 175.140 176.600 0.003 0.000 1.277 127 E CA -1.374 55.026 56.400 -0.001 0.000 0.968 127 E CB -0.391 29.308 29.700 -0.002 0.000 1.040 127 E HN 0.284 nan 8.360 nan 0.000 0.512 128 P HA -0.014 nan 4.420 nan 0.000 0.239 128 P C 0.934 178.247 177.300 0.022 0.000 1.188 128 P CA 1.052 64.160 63.100 0.013 0.000 0.794 128 P CB 0.314 32.023 31.700 0.015 0.000 0.937 129 T N -4.040 110.526 114.554 0.020 0.000 3.014 129 T HA 0.229 4.579 4.350 0.000 0.000 0.250 129 T C 1.087 175.801 174.700 0.023 0.000 1.060 129 T CA -0.121 61.996 62.100 0.029 0.000 1.040 129 T CB 0.079 68.960 68.868 0.022 0.000 0.971 129 T HN -0.043 nan 8.240 nan 0.000 0.497 130 R N 0.471 120.976 120.500 0.008 0.000 2.604 130 R HA 0.759 5.100 4.340 0.000 0.000 0.287 130 R C -1.620 174.669 176.300 -0.017 0.000 0.970 130 R CA -0.723 55.376 56.100 -0.002 0.000 0.946 130 R CB 2.360 32.656 30.300 -0.007 0.000 1.127 130 R HN 0.075 nan 8.270 nan 0.000 0.473 131 V N 3.407 123.300 119.914 -0.035 0.000 2.697 131 V HA 0.280 4.400 4.120 0.000 0.000 0.296 131 V C -0.813 175.228 176.094 -0.087 0.000 1.140 131 V CA -0.900 61.359 62.300 -0.068 0.000 0.921 131 V CB 1.961 33.718 31.823 -0.109 0.000 1.036 131 V HN 0.811 nan 8.190 nan 0.000 0.438 132 R N 3.615 124.074 120.500 -0.068 0.000 2.732 132 R HA 0.940 5.280 4.340 0.000 0.000 0.278 132 R C -1.438 174.847 176.300 -0.025 0.000 0.976 132 R CA -0.819 55.245 56.100 -0.059 0.000 0.963 132 R CB 2.167 32.442 30.300 -0.041 0.000 1.150 132 R HN 0.302 nan 8.270 nan 0.000 0.478 133 V N 1.404 121.320 119.914 0.003 0.000 2.547 133 V HA 0.363 4.483 4.120 0.000 0.000 0.299 133 V C -0.361 175.808 176.094 0.125 0.000 1.040 133 V CA -0.720 61.647 62.300 0.113 0.000 0.913 133 V CB 1.994 33.897 31.823 0.133 0.000 0.992 133 V HN 0.882 nan 8.190 nan 0.000 0.449 134 S N 2.571 118.363 115.700 0.153 0.000 2.456 134 S HA 0.835 5.305 4.470 0.000 0.000 0.316 134 S C 0.201 174.967 174.600 0.277 0.000 1.089 134 S CA -0.451 57.854 58.200 0.175 0.000 1.101 134 S CB 1.480 64.647 63.200 -0.055 0.000 0.995 134 S HN 1.167 nan 8.310 nan 0.000 0.468 135 G N 1.014 110.033 108.800 0.365 0.000 2.718 135 G HA2 0.560 4.520 3.960 0.000 0.000 0.295 135 G HA3 0.560 4.520 3.960 0.000 0.000 0.295 135 G C -0.238 174.689 174.900 0.045 0.000 1.421 135 G CA -0.720 44.489 45.100 0.182 0.000 0.902 135 G HN 0.515 nan 8.290 nan 0.000 0.501 136 I N 0.281 120.843 120.570 -0.013 0.000 3.226 136 I HA 0.106 4.276 4.170 0.000 0.000 0.277 136 I C 1.548 177.618 176.117 -0.078 0.000 1.243 136 I CA 0.358 61.596 61.300 -0.104 0.000 1.459 136 I CB -0.032 37.928 38.000 -0.066 0.000 1.093 136 I HN 0.505 nan 8.210 nan 0.000 0.453 137 D N 0.341 120.722 120.400 -0.032 0.000 2.357 137 D HA 0.102 4.742 4.640 0.000 0.000 0.284 137 D C 1.506 177.797 176.300 -0.016 0.000 1.184 137 D CA 0.439 54.427 54.000 -0.020 0.000 0.973 137 D CB 0.924 41.724 40.800 -0.001 0.000 0.945 137 D HN 0.014 nan 8.370 nan 0.000 0.279 138 K N -1.635 118.768 120.400 0.004 0.000 2.619 138 K HA -0.132 4.188 4.320 0.000 0.000 0.218 138 K C 1.376 177.988 176.600 0.020 0.000 2.664 138 K CA 0.204 56.497 56.287 0.010 0.000 1.426 138 K CB -0.903 31.597 32.500 0.001 0.000 2.917 138 K HN -0.007 nan 8.250 nan 0.000 0.403 139 Q N 2.140 121.949 119.800 0.016 0.000 2.308 139 Q HA -0.069 4.271 4.340 0.000 0.000 0.209 139 Q C 1.180 177.197 176.000 0.028 0.000 0.985 139 Q CA 1.939 57.755 55.803 0.021 0.000 0.881 139 Q CB 0.114 28.860 28.738 0.014 0.000 0.917 139 Q HN 0.344 nan 8.270 nan 0.000 0.443 140 K N -1.258 119.159 120.400 0.029 0.000 1.995 140 K HA -0.015 4.305 4.320 0.000 0.000 0.207 140 K C 1.985 178.618 176.600 0.055 0.000 1.041 140 K CA 1.311 57.621 56.287 0.039 0.000 0.942 140 K CB -0.130 32.392 32.500 0.035 0.000 0.731 140 K HN 0.045 nan 8.250 nan 0.000 0.439 141 V N 1.015 120.963 119.914 0.056 0.000 2.237 141 V HA -0.183 3.937 4.120 0.000 0.000 0.245 141 V C 2.397 178.518 176.094 0.046 0.000 1.046 141 V CA 2.226 64.564 62.300 0.063 0.000 1.007 141 V CB -1.255 30.605 31.823 0.061 0.000 0.638 141 V HN 0.570 nan 8.190 nan 0.000 0.445 142 G N -0.985 107.838 108.800 0.039 0.000 2.550 142 G HA2 -0.322 3.638 3.960 0.000 0.000 0.222 142 G HA3 -0.322 3.638 3.960 0.000 0.000 0.222 142 G C 1.536 176.479 174.900 0.072 0.000 1.113 142 G CA 1.126 46.255 45.100 0.049 0.000 0.748 142 G HN 0.500 nan 8.290 nan 0.000 0.585 143 Q N -0.286 119.553 119.800 0.065 0.000 1.961 143 Q HA -0.008 4.333 4.340 0.000 0.000 0.197 143 Q C 3.064 179.111 176.000 0.079 0.000 0.977 143 Q CA 1.299 57.144 55.803 0.070 0.000 0.830 143 Q CB -0.734 28.038 28.738 0.057 0.000 0.896 143 Q HN 0.361 nan 8.270 nan 0.000 0.437 144 V N 1.827 121.791 119.914 0.084 0.000 2.546 144 V HA -0.310 3.810 4.120 0.000 0.000 0.254 144 V C 2.370 178.508 176.094 0.075 0.000 1.076 144 V CA 1.726 64.090 62.300 0.106 0.000 1.087 144 V CB -1.327 30.594 31.823 0.162 0.000 0.674 144 V HN 0.336 nan 8.190 nan 0.000 0.470 145 A N 0.440 123.288 122.820 0.046 0.000 1.834 145 A HA -0.139 4.181 4.320 0.000 0.000 0.216 145 A C 2.497 180.131 177.584 0.084 0.000 1.203 145 A CA 2.431 54.456 52.037 -0.019 0.000 0.621 145 A CB -1.137 17.794 19.000 -0.115 0.000 0.841 145 A HN 0.585 nan 8.150 nan 0.000 0.446 146 A N 0.113 123.048 122.820 0.192 0.000 1.865 146 A HA -0.271 4.049 4.320 0.000 0.000 0.217 146 A C 1.847 179.507 177.584 0.128 0.000 1.191 146 A CA 1.938 54.120 52.037 0.242 0.000 0.623 146 A CB -1.294 17.822 19.000 0.193 0.000 0.826 146 A HN 0.744 nan 8.150 nan 0.000 0.444 147 N N -0.277 118.479 118.700 0.094 0.000 2.111 147 N HA -0.229 4.511 4.740 0.000 0.000 0.197 147 N C 1.550 177.098 175.510 0.063 0.000 1.011 147 N CA 1.647 54.740 53.050 0.072 0.000 0.880 147 N CB -0.345 38.188 38.487 0.076 0.000 1.031 147 N HN 0.414 nan 8.380 nan 0.000 0.444 148 I N 0.946 121.548 120.570 0.053 0.000 2.193 148 I HA -0.171 3.999 4.170 0.000 0.000 0.240 148 I C 2.481 178.626 176.117 0.048 0.000 1.084 148 I CA 1.030 62.342 61.300 0.020 0.000 1.365 148 I CB -1.070 36.892 38.000 -0.064 0.000 1.064 148 I HN 0.171 nan 8.210 nan 0.000 0.410 149 R N 1.389 121.942 120.500 0.089 0.000 2.170 149 R HA -0.187 4.153 4.340 0.000 0.000 0.242 149 R C 2.236 178.570 176.300 0.058 0.000 1.145 149 R CA 1.585 57.750 56.100 0.108 0.000 0.984 149 R CB -0.117 30.320 30.300 0.229 0.000 0.869 149 R HN 0.337 nan 8.270 nan 0.000 0.455 150 A N 1.518 124.371 122.820 0.055 0.000 1.908 150 A HA -0.155 4.165 4.320 0.000 0.000 0.218 150 A C 2.006 179.624 177.584 0.057 0.000 1.181 150 A CA 1.412 53.472 52.037 0.038 0.000 0.627 150 A CB -0.442 18.579 19.000 0.036 0.000 0.818 150 A HN 0.322 nan 8.150 nan 0.000 0.445 151 I N -1.288 119.326 120.570 0.073 0.000 2.143 151 I HA -0.213 3.957 4.170 0.000 0.000 0.245 151 I C 1.545 177.780 176.117 0.197 0.000 1.068 151 I CA 1.694 63.067 61.300 0.122 0.000 1.326 151 I CB -0.912 37.159 38.000 0.118 0.000 1.028 151 I HN 0.255 nan 8.210 nan 0.000 0.412 152 R N 0.574 121.150 120.500 0.126 0.000 2.674 152 R HA 0.213 4.553 4.340 0.000 0.000 0.270 152 R C -0.129 176.177 176.300 0.010 0.000 1.492 152 R CA -0.468 55.694 56.100 0.102 0.000 1.624 152 R CB 0.237 30.598 30.300 0.102 0.000 1.307 152 R HN 0.084 nan 8.270 nan 0.000 0.683 153 K N 1.959 122.351 120.400 -0.013 0.000 2.600 153 K HA -0.069 4.251 4.320 0.000 0.000 0.280 153 K C -1.580 174.909 176.600 -0.185 0.000 0.971 153 K CA -0.355 55.872 56.287 -0.100 0.000 1.053 153 K CB 0.561 33.019 32.500 -0.070 0.000 0.856 153 K HN 0.111 nan 8.250 nan 0.000 0.495 154 P HA -0.096 nan 4.420 nan 0.000 0.219 154 P C -0.053 177.096 177.300 -0.251 0.000 1.231 154 P CA 0.596 63.337 63.100 -0.597 0.000 0.673 154 P CB -0.228 30.753 31.700 -1.198 0.000 0.768 155 S N -1.178 114.417 115.700 -0.175 0.000 2.677 155 S HA -0.291 4.179 4.470 0.000 0.000 0.315 155 S C 1.129 175.681 174.600 -0.081 0.000 1.329 155 S CA 1.126 59.278 58.200 -0.081 0.000 1.152 155 S CB -2.480 60.645 63.200 -0.125 0.000 1.334 155 S HN 0.865 nan 8.310 nan 0.000 0.774 156 A N 0.296 123.105 122.820 -0.018 0.000 3.132 156 A HA 0.249 4.569 4.320 0.000 0.000 0.288 156 A C 0.788 178.423 177.584 0.084 0.000 1.959 156 A CA 0.591 52.660 52.037 0.054 0.000 1.374 156 A CB -1.436 17.642 19.000 0.130 0.000 0.918 156 A HN 0.637 nan 8.150 nan 0.000 0.594 157 Y N -0.839 119.385 120.300 -0.127 0.000 4.808 157 Y HA -0.423 4.127 4.550 0.000 0.000 0.212 157 Y C 1.483 177.171 175.900 -0.353 0.000 1.003 157 Y CA 2.659 60.574 58.100 -0.308 0.000 1.871 157 Y CB -1.811 36.362 38.460 -0.478 0.000 1.610 157 Y HN 1.012 nan 8.280 nan 0.000 0.556 158 H N -5.879 113.264 119.070 0.122 0.000 3.912 158 H HA 0.284 4.840 4.556 0.000 0.000 0.113 158 H C 1.120 176.495 175.328 0.078 0.000 1.260 158 H CA 0.218 56.318 56.048 0.086 0.000 1.104 158 H CB 0.319 30.124 29.762 0.072 0.000 0.915 158 H HN 0.081 nan 8.280 nan 0.000 0.186 159 E N 1.525 121.885 120.200 0.265 0.000 4.156 159 E HA 0.292 4.642 4.350 0.000 0.000 0.223 159 E C -0.932 175.776 176.600 0.180 0.000 1.107 159 E CA -0.256 56.243 56.400 0.165 0.000 0.903 159 E CB 0.559 30.255 29.700 -0.007 0.000 2.687 159 E HN 0.271 nan 8.360 nan 0.000 0.517 160 K N 0.472 120.863 120.400 -0.015 0.000 3.476 160 K HA 0.030 4.350 4.320 0.000 0.000 0.453 160 K C -0.069 176.533 176.600 0.004 0.000 1.425 160 K CA 1.146 57.333 56.287 -0.167 0.000 1.099 160 K CB -1.331 30.972 32.500 -0.328 0.000 1.515 160 K HN 0.668 nan 8.250 nan 0.000 0.346 161 G N 1.912 110.749 108.800 0.062 0.000 2.337 161 G HA2 0.228 4.188 3.960 0.000 0.000 0.310 161 G HA3 0.228 4.188 3.960 0.000 0.000 0.310 161 G C -0.715 174.224 174.900 0.065 0.000 1.534 161 G CA -0.740 44.365 45.100 0.008 0.000 0.982 161 G HN 0.728 nan 8.290 nan 0.000 0.672 162 I N 0.139 120.714 120.570 0.009 0.000 2.241 162 I HA 0.545 4.715 4.170 0.000 0.000 0.294 162 I C -0.165 176.004 176.117 0.088 0.000 1.145 162 I CA -0.864 60.501 61.300 0.108 0.000 1.261 162 I CB -0.479 37.580 38.000 0.098 0.000 1.475 162 I HN 0.344 nan 8.210 nan 0.000 0.533 163 Y N 4.119 124.476 120.300 0.095 0.000 2.262 163 Y HA 0.218 4.768 4.550 0.000 0.000 0.368 163 Y C 0.789 176.852 175.900 0.272 0.000 1.352 163 Y CA 0.015 58.187 58.100 0.119 0.000 1.760 163 Y CB -0.090 38.410 38.460 0.067 0.000 1.627 163 Y HN 0.326 nan 8.280 nan 0.000 0.606 164 Y N -1.307 119.109 120.300 0.193 0.000 2.610 164 Y HA 0.457 5.007 4.550 0.000 0.000 0.234 164 Y C 1.400 177.345 175.900 0.075 0.000 1.050 164 Y CA 0.505 58.664 58.100 0.097 0.000 1.381 164 Y CB -0.515 37.987 38.460 0.070 0.000 1.187 164 Y HN 0.486 nan 8.280 nan 0.000 0.495 165 A N -1.268 121.716 122.820 0.273 0.000 2.577 165 A HA 0.396 4.716 4.320 0.000 0.000 0.195 165 A C 1.020 178.671 177.584 0.113 0.000 1.407 165 A CA 0.408 52.523 52.037 0.131 0.000 1.056 165 A CB -1.065 17.989 19.000 0.090 0.000 1.165 165 A HN 0.425 nan 8.150 nan 0.000 0.472 166 G N 0.014 108.907 108.800 0.156 0.000 2.525 166 G HA2 0.463 4.423 3.960 0.000 0.000 0.276 166 G HA3 0.463 4.423 3.960 0.000 0.000 0.276 166 G C -0.133 174.808 174.900 0.068 0.000 1.388 166 G CA -0.207 44.953 45.100 0.099 0.000 1.050 166 G HN 0.375 nan 8.290 nan 0.000 0.520 167 E N 0.109 120.339 120.200 0.049 0.000 2.222 167 E HA 0.343 4.693 4.350 0.000 0.000 0.267 167 E C -2.173 174.460 176.600 0.055 0.000 0.963 167 E CA -1.418 54.998 56.400 0.027 0.000 0.837 167 E CB 1.721 31.428 29.700 0.011 0.000 1.183 167 E HN 0.334 nan 8.360 nan 0.000 0.403 168 P HA 0.125 nan 4.420 nan 0.000 0.292 168 P C 0.097 177.427 177.300 0.049 0.000 1.326 168 P CA -0.262 62.888 63.100 0.084 0.000 0.787 168 P CB 1.172 32.873 31.700 0.002 0.000 0.903 169 V N 4.787 124.728 119.914 0.045 0.000 4.131 169 V HA 0.007 4.127 4.120 0.000 0.000 0.266 169 V C 1.468 177.571 176.094 0.015 0.000 0.870 169 V CA 0.901 63.208 62.300 0.012 0.000 0.868 169 V CB 0.161 31.974 31.823 -0.016 0.000 1.173 169 V HN 0.820 nan 8.190 nan 0.000 0.404 170 R N -1.665 118.831 120.500 -0.007 0.000 3.114 170 R HA 0.491 4.831 4.340 0.000 0.000 0.091 170 R C -1.027 175.259 176.300 -0.023 0.000 0.551 170 R CA -0.116 55.988 56.100 0.006 0.000 0.367 170 R CB -0.026 30.288 30.300 0.023 0.000 0.351 170 R HN 0.589 nan 8.270 nan 0.000 0.322 171 L N 2.686 123.915 121.223 0.011 0.000 1.837 171 L HA -0.094 4.246 4.340 0.000 0.000 0.568 171 L C -1.345 175.617 176.870 0.154 0.000 0.999 171 L CA -0.525 54.339 54.840 0.040 0.000 1.225 171 L CB 0.222 42.233 42.059 -0.080 0.000 2.014 171 L HN 0.340 nan 8.230 nan 0.000 1.049 172 K N 6.271 126.743 120.400 0.120 0.000 2.561 172 K HA 0.143 4.463 4.320 0.000 0.000 0.280 172 K C -1.968 174.700 176.600 0.113 0.000 0.975 172 K CA -0.299 56.047 56.287 0.097 0.000 1.024 172 K CB 0.181 32.712 32.500 0.052 0.000 0.883 172 K HN 0.516 nan 8.250 nan 0.000 0.496 173 P HA 0.053 nan 4.420 nan 0.000 0.173 173 P C 1.170 178.363 177.300 -0.180 0.000 0.930 173 P CA 0.315 63.283 63.100 -0.220 0.000 0.917 173 P CB 0.006 31.588 31.700 -0.197 0.000 0.756 174 G N 1.003 109.742 108.800 -0.101 0.000 2.681 174 G HA2 -0.275 3.685 3.960 0.000 0.000 0.224 174 G HA3 -0.275 3.685 3.960 0.000 0.000 0.224 174 G C 0.889 175.750 174.900 -0.065 0.000 1.100 174 G CA 0.909 45.968 45.100 -0.069 0.000 0.743 174 G HN 0.383 nan 8.290 nan 0.000 0.612 175 K N -0.407 119.961 120.400 -0.054 0.000 2.172 175 K HA 0.486 4.806 4.320 0.000 0.000 0.276 175 K C 0.722 177.292 176.600 -0.049 0.000 1.013 175 K CA 0.173 56.438 56.287 -0.038 0.000 0.913 175 K CB 0.840 33.331 32.500 -0.016 0.000 1.055 175 K HN 0.454 nan 8.250 nan 0.000 0.461 176 A N 2.765 125.562 122.820 -0.039 0.000 3.287 176 A HA -0.082 4.238 4.320 0.000 0.000 0.208 176 A C 1.080 178.637 177.584 -0.046 0.000 0.714 176 A CA 0.872 52.887 52.037 -0.036 0.000 1.993 176 A CB -2.500 16.478 19.000 -0.036 0.000 0.823 176 A HN 1.583 nan 8.150 nan 0.000 0.632 177 G N -0.352 108.407 108.800 -0.067 0.000 3.031 177 G HA2 0.352 4.312 3.960 0.000 0.000 0.289 177 G HA3 0.352 4.312 3.960 0.000 0.000 0.289 177 G C 0.570 175.425 174.900 -0.076 0.000 1.393 177 G CA 2.372 47.434 45.100 -0.063 0.000 1.010 177 G HN 3.056 nan 8.290 nan 0.000 0.579 178 A N 0.000 122.790 122.820 -0.050 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 nan 52.037 nan 0.000 0.836 178 A CB 0.000 19.000 19.000 0.000 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486