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 3hux_1_H DATA FIRST_RESID 5 DATA SEQUENCE GRLPIPVPKG VSVEVAPGRV KVKGPKGELE VPVSPEMRVV VEEGVVRVER DATA SEQUENCE PSDERRHKSL HGLTRTLIAN AVKGVSEGYS KELLIKGIGY RARLVGRALE DATA SEQUENCE LTVGFSHPVV VEPPEGITFE VPEPTRVRVS GIDKQKVGQV AANIRAIRKP DATA SEQUENCE SAYHEKGIYY AGEPVRLK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.927 174.900 0.044 0.000 0.946 5 G CA 0.000 45.112 45.100 0.020 0.000 0.502 6 R N -1.041 119.504 120.500 0.074 0.000 4.164 6 R HA 0.661 5.001 4.340 -0.000 0.000 0.195 6 R C 0.943 177.348 176.300 0.175 0.000 1.712 6 R CA 0.831 56.991 56.100 0.100 0.000 1.457 6 R CB -1.039 nan 30.300 nan 0.000 1.387 6 R HN 2.165 nan 8.270 nan 0.000 0.785 7 L N -0.145 121.161 121.223 0.140 0.000 3.014 7 L HA 0.461 4.801 4.340 -0.000 0.000 0.263 7 L C -1.458 175.459 176.870 0.079 0.000 1.207 7 L CA -0.620 54.323 54.840 0.171 0.000 1.017 7 L CB -0.083 42.054 42.059 0.131 0.000 1.360 7 L HN 0.542 nan 8.230 nan 0.000 0.560 8 P HA 0.585 nan 4.420 nan 0.000 0.317 8 P C -0.791 176.521 177.300 0.020 0.000 1.316 8 P CA -0.170 62.948 63.100 0.030 0.000 0.744 8 P CB 0.533 32.247 31.700 0.023 0.000 1.521 9 I N -1.268 119.308 120.570 0.011 0.000 2.503 9 I HA 0.269 4.439 4.170 -0.000 0.000 0.282 9 I C -1.907 174.210 176.117 0.000 0.000 1.059 9 I CA -1.849 59.454 61.300 0.004 0.000 1.081 9 I CB 1.149 39.152 38.000 0.005 0.000 1.210 9 I HN 0.180 nan 8.210 nan 0.000 0.450 10 P HA -0.200 nan 4.420 nan 0.000 0.216 10 P C -0.382 176.917 177.300 -0.001 0.000 1.151 10 P CA 1.279 64.376 63.100 -0.004 0.000 0.953 10 P CB 0.134 31.828 31.700 -0.010 0.000 0.789 11 V N -1.827 118.086 119.914 -0.002 0.000 3.207 11 V HA -0.097 4.023 4.120 -0.000 0.000 0.455 11 V C -1.547 174.547 176.094 0.001 0.000 0.682 11 V CA 0.166 62.466 62.300 0.000 0.000 1.985 11 V CB -0.356 31.469 31.823 0.002 0.000 2.454 11 V HN 0.253 nan 8.190 nan 0.000 0.494 12 P HA 0.290 nan 4.420 nan 0.000 0.204 12 P C 0.959 178.261 177.300 0.003 0.000 1.144 12 P CA 1.438 64.538 63.100 0.001 0.000 0.901 12 P CB 0.646 32.346 31.700 -0.001 0.000 0.746 13 K N -1.815 118.587 120.400 0.002 0.000 8.942 13 K HA -0.083 4.237 4.320 -0.000 0.000 0.387 13 K C 1.415 178.016 176.600 0.003 0.000 1.152 13 K CA 1.656 57.944 56.287 0.003 0.000 1.538 13 K CB -2.179 30.324 32.500 0.004 0.000 0.566 13 K HN 0.369 nan 8.250 nan 0.000 0.829 14 G N 2.095 110.898 108.800 0.004 0.000 3.453 14 G HA2 0.399 4.359 3.960 -0.000 0.000 0.263 14 G HA3 0.399 4.359 3.960 -0.000 0.000 0.263 14 G C 0.291 175.193 174.900 0.003 0.000 1.060 14 G CA 0.646 45.749 45.100 0.004 0.000 0.793 14 G HN 0.332 nan 8.290 nan 0.000 0.532 15 V N -2.778 117.137 119.914 0.002 0.000 3.096 15 V HA 0.898 5.018 4.120 -0.000 0.000 0.319 15 V C -0.552 175.541 176.094 -0.001 0.000 1.103 15 V CA -0.983 61.317 62.300 0.001 0.000 1.016 15 V CB 1.986 33.809 31.823 0.001 0.000 1.090 15 V HN -0.069 nan 8.190 nan 0.000 0.449 16 S N 1.412 117.110 115.700 -0.003 0.000 2.774 16 S HA 0.514 4.984 4.470 -0.000 0.000 0.297 16 S C -0.524 174.073 174.600 -0.005 0.000 1.143 16 S CA -0.515 57.683 58.200 -0.004 0.000 1.090 16 S CB 1.077 64.275 63.200 -0.003 0.000 1.019 16 S HN 1.298 nan 8.310 nan 0.000 0.482 17 V N 1.651 121.561 119.914 -0.006 0.000 2.439 17 V HA 0.420 4.540 4.120 -0.000 0.000 0.271 17 V C -0.097 175.993 176.094 -0.008 0.000 1.040 17 V CA -0.334 61.961 62.300 -0.008 0.000 1.002 17 V CB -0.123 31.694 31.823 -0.010 0.000 1.000 17 V HN 0.763 nan 8.190 nan 0.000 0.477 18 E N 3.944 124.140 120.200 -0.008 0.000 2.113 18 E HA 0.586 4.936 4.350 -0.000 0.000 0.273 18 E C -0.774 175.820 176.600 -0.009 0.000 0.924 18 E CA -0.601 55.794 56.400 -0.008 0.000 0.764 18 E CB 2.096 31.793 29.700 -0.007 0.000 1.104 18 E HN 0.682 nan 8.360 nan 0.000 0.406 19 V N 2.006 121.915 119.914 -0.010 0.000 2.539 19 V HA 0.796 4.916 4.120 -0.000 0.000 0.292 19 V C 0.303 176.391 176.094 -0.009 0.000 1.045 19 V CA -0.441 61.852 62.300 -0.011 0.000 0.945 19 V CB 1.181 32.996 31.823 -0.013 0.000 0.993 19 V HN 0.840 nan 8.190 nan 0.000 0.464 20 A N 4.842 127.656 122.820 -0.009 0.000 2.973 20 A HA 0.892 5.212 4.320 -0.000 0.000 0.267 20 A C -2.280 175.300 177.584 -0.007 0.000 1.210 20 A CA -0.994 51.038 52.037 -0.007 0.000 0.749 20 A CB 0.037 19.034 19.000 -0.006 0.000 1.373 20 A HN 0.616 nan 8.150 nan 0.000 0.585 21 P HA 0.076 nan 4.420 nan 0.000 0.198 21 P C 1.153 178.450 177.300 -0.005 0.000 1.020 21 P CA 1.416 64.513 63.100 -0.004 0.000 0.835 21 P CB -0.231 31.468 31.700 -0.002 0.000 0.659 22 G N -0.272 108.526 108.800 -0.003 0.000 3.332 22 G HA2 0.101 4.061 3.960 -0.000 0.000 0.242 22 G HA3 0.101 4.061 3.960 -0.000 0.000 0.242 22 G C 0.052 174.950 174.900 -0.005 0.000 1.276 22 G CA -0.156 44.942 45.100 -0.002 0.000 0.988 22 G HN 0.246 nan 8.290 nan 0.000 0.517 23 R N -1.153 119.342 120.500 -0.007 0.000 2.664 23 R HA 0.486 4.826 4.340 -0.000 0.000 0.266 23 R C -1.926 174.368 176.300 -0.010 0.000 1.046 23 R CA -0.805 55.290 56.100 -0.008 0.000 0.885 23 R CB 0.852 31.148 30.300 -0.007 0.000 1.254 23 R HN 0.254 nan 8.270 nan 0.000 0.465 24 V N -0.343 119.564 119.914 -0.012 0.000 2.604 24 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 24 V C -0.751 175.336 176.094 -0.011 0.000 1.043 24 V CA -0.828 61.464 62.300 -0.013 0.000 0.888 24 V CB 1.882 33.695 31.823 -0.016 0.000 0.995 24 V HN 0.798 nan 8.190 nan 0.000 0.429 25 K N 5.204 125.598 120.400 -0.010 0.000 2.367 25 K HA 0.731 5.051 4.320 -0.000 0.000 0.263 25 K C -1.256 175.339 176.600 -0.009 0.000 1.000 25 K CA -0.710 55.572 56.287 -0.009 0.000 0.891 25 K CB 1.820 34.315 32.500 -0.008 0.000 1.117 25 K HN 0.500 nan 8.250 nan 0.000 0.443 26 V N 3.658 123.567 119.914 -0.009 0.000 2.383 26 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 26 V C -0.275 175.814 176.094 -0.008 0.000 1.036 26 V CA -0.625 61.670 62.300 -0.008 0.000 0.889 26 V CB 0.552 32.370 31.823 -0.009 0.000 0.985 26 V HN 0.717 nan 8.190 nan 0.000 0.459 27 K N 3.470 123.866 120.400 -0.007 0.000 2.324 27 K HA 0.808 5.128 4.320 -0.000 0.000 0.253 27 K C 0.150 176.747 176.600 -0.004 0.000 0.932 27 K CA -0.514 55.769 56.287 -0.006 0.000 0.799 27 K CB 2.636 35.133 32.500 -0.006 0.000 1.154 27 K HN 0.832 nan 8.250 nan 0.000 0.425 28 G N 1.177 109.975 108.800 -0.004 0.000 2.975 28 G HA2 0.391 4.351 3.960 -0.000 0.000 0.291 28 G HA3 0.391 4.351 3.960 -0.000 0.000 0.291 28 G C -2.618 172.282 174.900 -0.000 0.000 1.334 28 G CA -0.977 44.123 45.100 -0.001 0.000 0.843 28 G HN 0.257 nan 8.290 nan 0.000 0.548 29 P HA 0.287 nan 4.420 nan 0.000 0.249 29 P C 0.280 177.581 177.300 0.002 0.000 1.593 29 P CA 0.324 63.427 63.100 0.005 0.000 0.896 29 P CB 0.375 32.081 31.700 0.011 0.000 1.581 30 K N -1.219 119.177 120.400 -0.006 0.000 2.558 30 K HA 0.419 4.739 4.320 -0.000 0.000 0.215 30 K C 0.789 177.375 176.600 -0.023 0.000 1.298 30 K CA 0.316 56.593 56.287 -0.017 0.000 1.008 30 K CB 1.471 33.958 32.500 -0.023 0.000 1.073 30 K HN 0.222 nan 8.250 nan 0.000 0.606 31 G N 1.353 110.143 108.800 -0.017 0.000 2.355 31 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.619 31 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.619 31 G C -1.540 173.351 174.900 -0.016 0.000 1.337 31 G CA -0.783 44.306 45.100 -0.018 0.000 0.993 31 G HN -0.008 nan 8.290 nan 0.000 0.599 32 E N -1.167 119.025 120.200 -0.014 0.000 2.239 32 E HA 0.817 5.167 4.350 -0.000 0.000 0.261 32 E C -0.590 176.001 176.600 -0.015 0.000 1.016 32 E CA -0.922 55.470 56.400 -0.013 0.000 0.882 32 E CB 1.180 30.874 29.700 -0.010 0.000 1.190 32 E HN 0.541 nan 8.360 nan 0.000 0.415 33 L N 2.036 123.251 121.223 -0.013 0.000 2.526 33 L HA 0.342 4.682 4.340 -0.000 0.000 0.263 33 L C -0.541 176.322 176.870 -0.011 0.000 0.943 33 L CA -0.894 53.938 54.840 -0.014 0.000 0.859 33 L CB 1.977 44.027 42.059 -0.015 0.000 1.313 33 L HN 0.518 nan 8.230 nan 0.000 0.406 34 E N 2.120 122.313 120.200 -0.011 0.000 2.314 34 E HA 0.639 4.989 4.350 -0.000 0.000 0.262 34 E C -0.943 175.652 176.600 -0.010 0.000 1.093 34 E CA -0.652 55.743 56.400 -0.009 0.000 0.908 34 E CB 2.781 32.476 29.700 -0.008 0.000 1.091 34 E HN 0.217 nan 8.360 nan 0.000 0.425 35 V N 2.166 122.074 119.914 -0.009 0.000 2.711 35 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 35 V C -2.475 173.614 176.094 -0.009 0.000 1.097 35 V CA -1.701 60.593 62.300 -0.009 0.000 0.906 35 V CB 2.133 33.950 31.823 -0.012 0.000 1.015 35 V HN 0.567 nan 8.190 nan 0.000 0.427 36 P HA 0.392 nan 4.420 nan 0.000 0.281 36 P C -1.085 176.212 177.300 -0.005 0.000 1.252 36 P CA -0.163 62.934 63.100 -0.005 0.000 0.778 36 P CB 1.804 33.502 31.700 -0.002 0.000 0.895 37 V N 2.358 122.269 119.914 -0.005 0.000 2.569 37 V HA 0.173 4.293 4.120 -0.000 0.000 0.301 37 V C 0.638 176.732 176.094 0.001 0.000 1.044 37 V CA -0.831 61.465 62.300 -0.007 0.000 0.874 37 V CB 1.603 33.416 31.823 -0.016 0.000 1.002 37 V HN 0.678 nan 8.190 nan 0.000 0.424 38 S N 6.360 122.066 115.700 0.009 0.000 2.737 38 S HA 0.078 4.548 4.470 -0.000 0.000 0.315 38 S C -2.050 172.563 174.600 0.020 0.000 1.236 38 S CA -0.453 57.760 58.200 0.022 0.000 1.093 38 S CB 0.131 63.355 63.200 0.041 0.000 0.832 38 S HN 0.605 nan 8.310 nan 0.000 0.507 39 P HA 0.027 nan 4.420 nan 0.000 0.221 39 P C -0.162 177.151 177.300 0.021 0.000 1.287 39 P CA 0.691 63.801 63.100 0.016 0.000 1.317 39 P CB -0.342 31.369 31.700 0.018 0.000 1.721 40 E N 0.215 120.417 120.200 0.002 0.000 1.729 40 E HA 0.177 4.527 4.350 -0.000 0.000 0.220 40 E C 0.196 176.771 176.600 -0.042 0.000 1.866 40 E CA -0.726 55.659 56.400 -0.026 0.000 1.096 40 E CB -0.348 29.333 29.700 -0.031 0.000 1.402 40 E HN -0.083 nan 8.360 nan 0.000 0.619 41 M N -1.202 118.355 119.600 -0.070 0.000 2.825 41 M HA -0.216 4.264 4.480 -0.000 0.000 0.154 41 M C -0.081 176.185 176.300 -0.056 0.000 0.687 41 M CA 2.309 57.570 55.300 -0.065 0.000 0.590 41 M CB -1.846 30.711 32.600 -0.072 0.000 2.159 41 M HN 0.760 nan 8.290 nan 0.000 0.262 42 R N 0.048 120.521 120.500 -0.044 0.000 1.849 42 R HA 0.056 4.396 4.340 -0.000 0.000 0.348 42 R C -0.762 175.514 176.300 -0.039 0.000 1.233 42 R CA 0.880 56.960 56.100 -0.034 0.000 1.195 42 R CB -0.987 29.297 30.300 -0.027 0.000 3.360 42 R HN 0.841 nan 8.270 nan 0.000 0.489 43 V N 1.114 121.005 119.914 -0.038 0.000 2.447 43 V HA 0.697 4.817 4.120 -0.000 0.000 0.292 43 V C -0.170 175.908 176.094 -0.027 0.000 1.021 43 V CA -0.758 61.519 62.300 -0.039 0.000 0.850 43 V CB 2.231 34.023 31.823 -0.052 0.000 1.005 43 V HN 0.262 nan 8.190 nan 0.000 0.426 44 V N 5.296 125.197 119.914 -0.021 0.000 2.407 44 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 44 V C 0.403 176.489 176.094 -0.014 0.000 1.018 44 V CA -0.813 61.477 62.300 -0.016 0.000 0.842 44 V CB 1.972 33.788 31.823 -0.012 0.000 0.996 44 V HN 0.877 nan 8.190 nan 0.000 0.426 45 V N 5.815 125.721 119.914 -0.013 0.000 3.036 45 V HA -0.127 3.993 4.120 -0.000 0.000 0.283 45 V C 0.863 176.952 176.094 -0.008 0.000 1.064 45 V CA 0.615 62.909 62.300 -0.010 0.000 1.222 45 V CB -1.334 30.484 31.823 -0.008 0.000 0.785 45 V HN 0.910 nan 8.190 nan 0.000 0.433 46 E N 3.495 123.690 120.200 -0.008 0.000 2.250 46 E HA 0.460 4.810 4.350 -0.000 0.000 0.265 46 E C 0.550 177.148 176.600 -0.004 0.000 1.033 46 E CA -0.870 55.526 56.400 -0.006 0.000 0.888 46 E CB 1.108 30.804 29.700 -0.006 0.000 1.151 46 E HN 0.658 nan 8.360 nan 0.000 0.412 47 E N 0.319 120.517 120.200 -0.003 0.000 3.762 47 E HA -0.268 4.082 4.350 -0.000 0.000 0.347 47 E C 0.786 177.385 176.600 -0.002 0.000 1.600 47 E CA 1.673 58.072 56.400 -0.002 0.000 2.154 47 E CB -0.486 29.213 29.700 -0.001 0.000 1.855 47 E HN 0.758 nan 8.360 nan 0.000 0.406 48 G N -0.165 108.635 108.800 -0.001 0.000 3.678 48 G HA2 0.400 4.360 3.960 -0.000 0.000 0.287 48 G HA3 0.400 4.360 3.960 -0.000 0.000 0.287 48 G C -0.107 174.792 174.900 -0.001 0.000 1.280 48 G CA 0.445 45.544 45.100 -0.001 0.000 1.118 48 G HN 0.355 nan 8.290 nan 0.000 0.563 49 V N -3.744 116.169 119.914 -0.003 0.000 3.427 49 V HA 0.836 4.956 4.120 -0.000 0.000 0.311 49 V C -0.858 175.232 176.094 -0.006 0.000 1.473 49 V CA -0.941 61.357 62.300 -0.003 0.000 0.978 49 V CB 1.566 33.388 31.823 -0.002 0.000 1.101 49 V HN -0.040 nan 8.190 nan 0.000 0.481 50 V N 0.034 119.943 119.914 -0.009 0.000 3.012 50 V HA 0.774 4.894 4.120 -0.000 0.000 0.307 50 V C -0.671 175.412 176.094 -0.018 0.000 1.166 50 V CA -0.564 61.727 62.300 -0.015 0.000 0.974 50 V CB 2.085 33.898 31.823 -0.017 0.000 1.040 50 V HN 0.963 nan 8.190 nan 0.000 0.428 51 R N 1.116 121.600 120.500 -0.026 0.000 2.604 51 R HA 0.743 5.083 4.340 -0.000 0.000 0.270 51 R C -2.031 174.235 176.300 -0.057 0.000 1.052 51 R CA -0.583 55.498 56.100 -0.032 0.000 0.902 51 R CB 2.668 32.960 30.300 -0.014 0.000 1.233 51 R HN 0.507 nan 8.270 nan 0.000 0.455 52 V N 3.501 123.356 119.914 -0.098 0.000 2.284 52 V HA 0.219 4.339 4.120 -0.000 0.000 0.274 52 V C 0.141 176.130 176.094 -0.176 0.000 1.023 52 V CA -0.636 61.561 62.300 -0.171 0.000 0.808 52 V CB 1.083 32.731 31.823 -0.291 0.000 1.035 52 V HN 0.743 nan 8.190 nan 0.000 0.445 53 E N 4.348 124.516 120.200 -0.053 0.000 3.196 53 E HA 0.687 5.037 4.350 -0.000 0.000 0.268 53 E C 0.053 176.693 176.600 0.067 0.000 1.430 53 E CA -0.731 55.699 56.400 0.050 0.000 1.176 53 E CB 0.682 30.395 29.700 0.022 0.000 1.228 53 E HN 0.748 nan 8.360 nan 0.000 0.730 54 R N -0.991 119.563 120.500 0.090 0.000 2.753 54 R HA 0.340 4.680 4.340 -0.000 0.000 0.272 54 R C -3.001 173.265 176.300 -0.057 0.000 1.034 54 R CA -1.284 54.840 56.100 0.040 0.000 0.869 54 R CB 0.337 30.782 30.300 0.242 0.000 1.264 54 R HN 0.304 nan 8.270 nan 0.000 0.481 55 P HA 0.115 nan 4.420 nan 0.000 0.307 55 P C -0.597 176.627 177.300 -0.126 0.000 1.306 55 P CA -0.433 62.554 63.100 -0.188 0.000 0.742 55 P CB 0.208 31.718 31.700 -0.317 0.000 1.349 56 S N -0.875 114.809 115.700 -0.026 0.000 2.605 56 S HA -0.136 4.334 4.470 -0.000 0.000 0.309 56 S C 0.635 175.292 174.600 0.096 0.000 1.257 56 S CA 0.167 58.401 58.200 0.057 0.000 1.033 56 S CB -0.585 62.683 63.200 0.113 0.000 0.742 56 S HN 0.401 nan 8.310 nan 0.000 0.487 57 D N 1.747 122.181 120.400 0.056 0.000 2.396 57 D HA 0.021 4.661 4.640 -0.000 0.000 0.255 57 D C 0.440 176.783 176.300 0.071 0.000 1.224 57 D CA 0.362 54.388 54.000 0.043 0.000 0.894 57 D CB -0.174 40.628 40.800 0.004 0.000 0.939 57 D HN 0.664 nan 8.370 nan 0.000 0.506 58 E N 0.364 120.643 120.200 0.132 0.000 2.459 58 E HA -0.102 4.248 4.350 -0.000 0.000 0.264 58 E C 1.355 177.974 176.600 0.032 0.000 1.055 58 E CA -0.026 56.408 56.400 0.056 0.000 0.957 58 E CB 0.995 30.677 29.700 -0.030 0.000 0.952 58 E HN 0.072 nan 8.360 nan 0.000 0.448 59 R N 2.163 122.657 120.500 -0.010 0.000 2.080 59 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 59 R C 1.590 177.882 176.300 -0.012 0.000 1.137 59 R CA 1.722 57.818 56.100 -0.008 0.000 0.943 59 R CB 0.011 30.300 30.300 -0.018 0.000 0.846 59 R HN 0.383 nan 8.270 nan 0.000 0.431 60 R N -0.983 119.473 120.500 -0.074 0.000 2.395 60 R HA -0.074 4.266 4.340 -0.000 0.000 0.202 60 R C 0.964 177.201 176.300 -0.105 0.000 1.088 60 R CA 1.212 57.245 56.100 -0.112 0.000 1.090 60 R CB -0.260 29.928 30.300 -0.188 0.000 0.876 60 R HN 0.570 nan 8.270 nan 0.000 0.477 61 H N -1.489 117.593 119.070 0.020 0.000 3.067 61 H HA 0.193 4.749 4.556 -0.000 0.000 0.241 61 H C 1.331 176.687 175.328 0.047 0.000 0.961 61 H CA -0.278 55.791 56.048 0.034 0.000 1.123 61 H CB 0.684 30.463 29.762 0.028 0.000 1.448 61 H HN -0.028 nan 8.280 nan 0.000 0.457 62 K N 1.139 121.624 120.400 0.142 0.000 2.057 62 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 62 K C 0.481 177.143 176.600 0.104 0.000 1.049 62 K CA 0.915 57.241 56.287 0.064 0.000 0.931 62 K CB 0.106 32.618 32.500 0.020 0.000 0.714 62 K HN 0.064 nan 8.250 nan 0.000 0.440 63 S N 0.402 116.158 115.700 0.095 0.000 2.584 63 S HA 0.246 4.716 4.470 -0.000 0.000 0.273 63 S C 0.945 175.615 174.600 0.116 0.000 1.311 63 S CA -0.425 57.827 58.200 0.086 0.000 1.034 63 S CB 1.464 64.696 63.200 0.052 0.000 0.939 63 S HN 0.336 nan 8.310 nan 0.000 0.513 64 L N -0.588 120.693 121.223 0.096 0.000 3.014 64 L HA -0.244 4.096 4.340 -0.000 0.000 0.435 64 L C 1.658 178.574 176.870 0.077 0.000 0.715 64 L CA 1.167 56.056 54.840 0.081 0.000 2.878 64 L CB -1.142 40.978 42.059 0.102 0.000 0.884 64 L HN 0.859 nan 8.230 nan 0.000 0.685 65 H N 0.169 119.256 119.070 0.029 0.000 2.343 65 H HA -0.005 4.551 4.556 -0.000 0.000 0.303 65 H C 1.757 177.092 175.328 0.011 0.000 1.068 65 H CA 2.103 58.160 56.048 0.015 0.000 1.359 65 H CB 0.313 30.084 29.762 0.015 0.000 1.402 65 H HN 0.426 nan 8.280 nan 0.000 0.515 66 G N 1.082 109.973 108.800 0.152 0.000 2.411 66 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.213 66 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.213 66 G C 1.758 176.676 174.900 0.030 0.000 1.166 66 G CA 0.495 45.647 45.100 0.087 0.000 0.802 66 G HN 0.396 nan 8.290 nan 0.000 0.533 67 L N 1.299 122.543 121.223 0.035 0.000 2.197 67 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 67 L C 2.353 179.222 176.870 -0.002 0.000 1.095 67 L CA 2.653 57.504 54.840 0.018 0.000 0.764 67 L CB -0.670 41.404 42.059 0.024 0.000 0.897 67 L HN 0.177 nan 8.230 nan 0.000 0.436 68 T N -1.125 113.415 114.554 -0.024 0.000 3.004 68 T HA 0.094 4.444 4.350 -0.000 0.000 0.243 68 T C 2.166 176.830 174.700 -0.060 0.000 1.020 68 T CA 1.038 63.110 62.100 -0.047 0.000 1.145 68 T CB -0.225 68.598 68.868 -0.076 0.000 0.876 68 T HN 0.427 nan 8.240 nan 0.000 0.449 69 R N 1.868 122.316 120.500 -0.087 0.000 2.178 69 R HA -0.188 4.152 4.340 -0.000 0.000 0.257 69 R C 2.322 178.603 176.300 -0.031 0.000 1.163 69 R CA 2.560 58.616 56.100 -0.073 0.000 0.981 69 R CB -2.208 28.070 30.300 -0.037 0.000 0.878 69 R HN 0.742 nan 8.270 nan 0.000 0.454 70 T N -3.415 111.130 114.554 -0.015 0.000 3.074 70 T HA 0.309 4.659 4.350 -0.000 0.000 0.181 70 T C 1.621 176.314 174.700 -0.011 0.000 0.714 70 T CA 0.454 62.551 62.100 -0.006 0.000 2.341 70 T CB -0.495 68.375 68.868 0.003 0.000 2.346 70 T HN 0.463 nan 8.240 nan 0.000 0.391 71 L N 0.731 121.950 121.223 -0.006 0.000 3.398 71 L HA -0.312 4.028 4.340 -0.000 0.000 0.179 71 L C 2.352 179.215 176.870 -0.011 0.000 4.250 71 L CA 2.553 57.388 54.840 -0.008 0.000 0.729 71 L CB -1.446 40.607 42.059 -0.010 0.000 3.389 71 L HN 0.675 nan 8.230 nan 0.000 0.523 72 I N -1.699 118.860 120.570 -0.018 0.000 2.381 72 I HA -0.387 3.783 4.170 -0.000 0.000 0.255 72 I C 2.362 178.471 176.117 -0.013 0.000 1.140 72 I CA 1.420 62.709 61.300 -0.018 0.000 1.404 72 I CB -0.618 37.366 38.000 -0.026 0.000 1.075 72 I HN 0.598 nan 8.210 nan 0.000 0.433 73 A N 1.537 124.350 122.820 -0.012 0.000 1.832 73 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 73 A C 2.038 179.621 177.584 -0.001 0.000 1.200 73 A CA 1.683 53.716 52.037 -0.006 0.000 0.610 73 A CB -0.831 18.167 19.000 -0.004 0.000 0.842 73 A HN 0.435 nan 8.150 nan 0.000 0.444 74 N N 0.732 119.432 118.700 0.000 0.000 2.322 74 N HA -0.213 4.527 4.740 -0.000 0.000 0.189 74 N C 1.691 177.201 175.510 0.000 0.000 1.012 74 N CA 1.503 54.555 53.050 0.003 0.000 0.880 74 N CB -0.356 38.133 38.487 0.003 0.000 0.967 74 N HN 0.546 nan 8.380 nan 0.000 0.439 75 A N 0.642 123.460 122.820 -0.004 0.000 1.935 75 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 75 A C 2.543 180.125 177.584 -0.004 0.000 1.178 75 A CA 0.492 52.526 52.037 -0.006 0.000 0.640 75 A CB -0.395 18.600 19.000 -0.009 0.000 0.825 75 A HN 0.073 nan 8.150 nan 0.000 0.447 76 V N 0.661 120.573 119.914 -0.002 0.000 2.221 76 V HA -0.262 3.858 4.120 -0.000 0.000 0.242 76 V C 2.344 178.442 176.094 0.005 0.000 1.041 76 V CA 2.316 64.616 62.300 -0.000 0.000 0.995 76 V CB -0.697 31.126 31.823 -0.001 0.000 0.635 76 V HN 0.557 nan 8.190 nan 0.000 0.448 77 K N 0.292 120.697 120.400 0.008 0.000 2.228 77 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 77 K C 2.091 178.702 176.600 0.019 0.000 1.045 77 K CA 1.386 57.682 56.287 0.016 0.000 0.931 77 K CB -0.707 31.804 32.500 0.018 0.000 0.727 77 K HN 0.597 nan 8.250 nan 0.000 0.458 78 G N 1.638 110.443 108.800 0.008 0.000 2.480 78 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 78 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 78 G C 1.384 176.282 174.900 -0.002 0.000 1.200 78 G CA 1.266 46.366 45.100 0.000 0.000 0.782 78 G HN 0.291 nan 8.290 nan 0.000 0.554 79 V N -1.492 118.421 119.914 -0.002 0.000 3.544 79 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 79 V C 0.779 176.880 176.094 0.011 0.000 1.256 79 V CA 0.817 63.116 62.300 -0.002 0.000 1.232 79 V CB 0.018 31.838 31.823 -0.005 0.000 1.065 79 V HN 0.116 nan 8.190 nan 0.000 0.423 80 S N 1.105 116.820 115.700 0.025 0.000 2.835 80 S HA 0.344 4.814 4.470 -0.000 0.000 0.248 80 S C -0.445 174.202 174.600 0.077 0.000 1.070 80 S CA -0.423 57.802 58.200 0.041 0.000 1.090 80 S CB -0.304 62.914 63.200 0.031 0.000 0.978 80 S HN 0.817 nan 8.310 nan 0.000 0.510 81 E N 0.245 120.497 120.200 0.087 0.000 7.230 81 E HA -0.119 4.231 4.350 -0.000 0.000 0.212 81 E C -0.035 176.670 176.600 0.176 0.000 0.998 81 E CA 0.324 56.828 56.400 0.175 0.000 1.594 81 E CB -1.267 28.666 29.700 0.387 0.000 0.917 81 E HN 0.543 nan 8.360 nan 0.000 0.275 82 G N 2.435 111.274 108.800 0.065 0.000 4.873 82 G HA2 0.358 4.318 3.960 -0.000 0.000 0.314 82 G HA3 0.358 4.318 3.960 -0.000 0.000 0.314 82 G C 0.468 175.393 174.900 0.042 0.000 1.426 82 G CA -0.470 44.665 45.100 0.060 0.000 1.136 82 G HN 0.342 nan 8.290 nan 0.000 0.589 83 Y N 2.427 122.717 120.300 -0.017 0.000 2.043 83 Y HA -0.109 4.441 4.550 -0.000 0.000 0.208 83 Y C 2.286 178.172 175.900 -0.022 0.000 0.977 83 Y CA 1.517 59.603 58.100 -0.022 0.000 0.958 83 Y CB -0.838 37.613 38.460 -0.015 0.000 0.921 83 Y HN 0.603 nan 8.280 nan 0.000 0.542 84 S N -0.151 115.670 115.700 0.201 0.000 3.175 84 S HA -0.409 4.061 4.470 -0.000 0.000 0.637 84 S C 0.142 174.779 174.600 0.062 0.000 2.824 84 S CA 0.744 59.007 58.200 0.105 0.000 3.014 84 S CB -1.129 62.119 63.200 0.080 0.000 0.331 84 S HN 1.034 nan 8.310 nan 0.000 1.796 85 K N -0.318 120.104 120.400 0.038 0.000 4.672 85 K HA -0.130 4.190 4.320 -0.000 0.000 0.423 85 K C -0.820 175.771 176.600 -0.016 0.000 1.135 85 K CA 1.215 57.495 56.287 -0.013 0.000 1.181 85 K CB -1.711 30.758 32.500 -0.052 0.000 1.617 85 K HN 1.050 nan 8.250 nan 0.000 0.416 86 E N 4.811 124.998 120.200 -0.021 0.000 2.316 86 E HA 0.299 4.649 4.350 -0.000 0.000 0.254 86 E C -0.702 175.874 176.600 -0.041 0.000 0.902 86 E CA -0.816 55.580 56.400 -0.007 0.000 0.801 86 E CB 0.894 30.611 29.700 0.029 0.000 1.270 86 E HN 0.339 nan 8.360 nan 0.000 0.414 87 L N 2.833 124.019 121.223 -0.060 0.000 2.295 87 L HA 0.437 4.777 4.340 -0.000 0.000 0.285 87 L C -0.074 176.810 176.870 0.023 0.000 1.035 87 L CA -1.163 53.635 54.840 -0.070 0.000 0.806 87 L CB 0.831 42.814 42.059 -0.126 0.000 1.214 87 L HN 0.309 nan 8.230 nan 0.000 0.426 88 L N 3.357 124.630 121.223 0.084 0.000 2.387 88 L HA 0.336 4.676 4.340 -0.000 0.000 0.266 88 L C 0.710 177.668 176.870 0.147 0.000 1.059 88 L CA -0.149 54.747 54.840 0.094 0.000 0.801 88 L CB 1.293 43.398 42.059 0.077 0.000 1.223 88 L HN 0.625 nan 8.230 nan 0.000 0.456 89 I N -1.836 118.808 120.570 0.123 0.000 4.139 89 I HA 0.300 4.470 4.170 -0.000 0.000 0.320 89 I C 0.846 177.094 176.117 0.218 0.000 1.290 89 I CA -0.467 60.940 61.300 0.177 0.000 1.253 89 I CB -0.584 37.495 38.000 0.132 0.000 1.122 89 I HN 0.401 nan 8.210 nan 0.000 0.421 90 K N 1.927 122.381 120.400 0.090 0.000 2.270 90 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 90 K C 0.771 177.389 176.600 0.030 0.000 1.544 90 K CA 1.824 58.119 56.287 0.014 0.000 0.722 90 K CB -1.929 30.547 32.500 -0.040 0.000 0.685 90 K HN 1.469 nan 8.250 nan 0.000 0.933 91 G N -0.194 108.532 108.800 -0.125 0.000 3.038 91 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.241 91 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.241 91 G C 0.963 175.556 174.900 -0.511 0.000 0.968 91 G CA 0.156 44.877 45.100 -0.632 0.000 0.949 91 G HN 0.592 nan 8.290 nan 0.000 0.394 92 I N 0.674 121.006 120.570 -0.396 0.000 2.210 92 I HA -0.337 3.833 4.170 -0.000 0.000 0.249 92 I C 2.484 178.504 176.117 -0.162 0.000 1.047 92 I CA 2.462 63.627 61.300 -0.226 0.000 1.323 92 I CB -0.140 37.749 38.000 -0.186 0.000 1.017 92 I HN 0.674 nan 8.210 nan 0.000 0.427 93 G N -1.728 106.956 108.800 -0.195 0.000 3.441 93 G HA2 0.145 4.105 3.960 -0.000 0.000 0.263 93 G HA3 0.145 4.105 3.960 -0.000 0.000 0.263 93 G C -0.002 175.002 174.900 0.173 0.000 1.014 93 G CA -0.297 44.801 45.100 -0.004 0.000 0.833 93 G HN 0.040 nan 8.290 nan 0.000 0.514 94 Y N 2.035 122.314 120.300 -0.036 0.000 2.442 94 Y HA 0.504 5.054 4.550 -0.000 0.000 0.330 94 Y C 1.070 176.949 175.900 -0.035 0.000 1.129 94 Y CA -1.202 56.871 58.100 -0.046 0.000 1.365 94 Y CB 0.383 38.818 38.460 -0.043 0.000 1.233 94 Y HN 0.392 nan 8.280 nan 0.000 0.529 95 R N 0.735 121.295 120.500 0.099 0.000 2.709 95 R HA 0.906 5.246 4.340 -0.000 0.000 0.270 95 R C -2.085 174.204 176.300 -0.019 0.000 1.038 95 R CA -1.154 54.967 56.100 0.036 0.000 0.872 95 R CB 1.196 31.515 30.300 0.032 0.000 1.259 95 R HN 0.558 nan 8.270 nan 0.000 0.473 96 A N 1.660 124.466 122.820 -0.024 0.000 2.359 96 A HA 0.570 4.890 4.320 -0.000 0.000 0.303 96 A C -0.091 177.465 177.584 -0.047 0.000 1.066 96 A CA -0.923 51.082 52.037 -0.054 0.000 0.730 96 A CB 1.565 20.526 19.000 -0.064 0.000 1.211 96 A HN 0.835 nan 8.150 nan 0.000 0.439 97 R N 0.268 120.731 120.500 -0.061 0.000 2.027 97 R HA 0.414 4.754 4.340 -0.000 0.000 0.191 97 R C -0.606 175.661 176.300 -0.055 0.000 1.221 97 R CA 0.811 56.882 56.100 -0.050 0.000 1.133 97 R CB -0.120 30.149 30.300 -0.052 0.000 0.770 97 R HN 0.998 nan 8.270 nan 0.000 0.515 98 L N -0.514 120.665 121.223 -0.074 0.000 2.493 98 L HA -0.049 4.291 4.340 -0.000 0.000 0.645 98 L C -1.593 175.243 176.870 -0.057 0.000 1.285 98 L CA 0.048 54.841 54.840 -0.078 0.000 1.343 98 L CB -0.717 41.321 42.059 -0.036 0.000 2.197 98 L HN 0.029 nan 8.230 nan 0.000 0.967 99 V N 3.995 123.866 119.914 -0.070 0.000 2.054 99 V HA 0.660 4.780 4.120 -0.000 0.000 0.243 99 V C 1.600 177.671 176.094 -0.039 0.000 1.480 99 V CA 1.257 63.527 62.300 -0.050 0.000 1.440 99 V CB -0.840 30.948 31.823 -0.057 0.000 1.489 99 V HN 1.290 nan 8.190 nan 0.000 0.502 100 G N 3.552 112.338 108.800 -0.023 0.000 2.659 100 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 100 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 100 G C 0.641 175.545 174.900 0.007 0.000 1.191 100 G CA 0.010 45.105 45.100 -0.008 0.000 1.141 100 G HN 0.342 nan 8.290 nan 0.000 0.581 101 R N 0.934 121.445 120.500 0.019 0.000 2.173 101 R HA 0.484 4.824 4.340 -0.000 0.000 0.208 101 R C 1.553 177.894 176.300 0.067 0.000 1.035 101 R CA 0.884 57.021 56.100 0.062 0.000 1.004 101 R CB -0.001 30.341 30.300 0.069 0.000 0.917 101 R HN 0.796 nan 8.270 nan 0.000 0.462 102 A N 1.787 124.594 122.820 -0.021 0.000 2.304 102 A HA 0.453 4.773 4.320 -0.000 0.000 0.271 102 A C 0.109 177.537 177.584 -0.260 0.000 1.091 102 A CA -0.489 51.459 52.037 -0.149 0.000 0.812 102 A CB 0.342 19.275 19.000 -0.113 0.000 1.056 102 A HN 0.310 nan 8.150 nan 0.000 0.489 103 L N -1.247 119.688 121.223 -0.481 0.000 2.334 103 L HA 0.782 5.122 4.340 -0.000 0.000 0.273 103 L C -0.241 176.463 176.870 -0.277 0.000 1.013 103 L CA -0.618 53.985 54.840 -0.394 0.000 0.816 103 L CB 1.723 43.445 42.059 -0.562 0.000 1.278 103 L HN 0.754 nan 8.230 nan 0.000 0.431 104 E N 3.592 123.679 120.200 -0.187 0.000 2.121 104 E HA 0.319 4.669 4.350 -0.000 0.000 0.255 104 E C -1.284 175.235 176.600 -0.134 0.000 0.906 104 E CA -0.742 55.568 56.400 -0.150 0.000 0.745 104 E CB 1.159 30.787 29.700 -0.120 0.000 1.155 104 E HN 0.587 nan 8.360 nan 0.000 0.424 105 L N 4.637 125.775 121.223 -0.142 0.000 2.325 105 L HA 0.202 4.542 4.340 -0.000 0.000 0.284 105 L C 0.486 177.268 176.870 -0.148 0.000 1.089 105 L CA 0.106 54.861 54.840 -0.142 0.000 0.836 105 L CB 0.455 42.426 42.059 -0.146 0.000 1.184 105 L HN 0.559 nan 8.230 nan 0.000 0.444 106 T N 1.046 115.514 114.554 -0.144 0.000 2.821 106 T HA 0.566 4.916 4.350 -0.000 0.000 0.307 106 T C -0.236 174.326 174.700 -0.229 0.000 1.034 106 T CA -0.672 61.347 62.100 -0.135 0.000 0.953 106 T CB 0.816 69.647 68.868 -0.062 0.000 0.968 106 T HN 0.354 nan 8.240 nan 0.000 0.462 107 V N 0.646 120.290 119.914 -0.450 0.000 2.675 107 V HA 0.774 4.894 4.120 -0.000 0.000 0.266 107 V C 0.922 176.373 176.094 -1.071 0.000 0.974 107 V CA -0.120 61.582 62.300 -0.996 0.000 0.890 107 V CB 0.187 31.159 31.823 -1.418 0.000 1.055 107 V HN 1.311 nan 8.190 nan 0.000 0.477 108 G N 3.263 111.876 108.800 -0.312 0.000 2.550 108 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.233 108 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.233 108 G C -0.093 174.784 174.900 -0.038 0.000 1.170 108 G CA 0.646 45.694 45.100 -0.088 0.000 0.693 108 G HN 0.852 nan 8.290 nan 0.000 0.512 109 F N 1.928 121.869 119.950 -0.016 0.000 2.399 109 F HA 0.510 5.037 4.527 -0.000 0.000 0.313 109 F C 1.946 177.768 175.800 0.037 0.000 1.202 109 F CA -0.516 57.490 58.000 0.009 0.000 1.192 109 F CB 0.773 39.768 39.000 -0.009 0.000 1.256 109 F HN 0.211 nan 8.300 nan 0.000 0.558 110 S N -1.569 114.293 115.700 0.271 0.000 2.607 110 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 110 S C 0.104 174.843 174.600 0.231 0.000 0.969 110 S CA 0.343 58.647 58.200 0.173 0.000 0.927 110 S CB -0.906 62.352 63.200 0.097 0.000 0.772 110 S HN 0.729 nan 8.310 nan 0.000 0.533 111 H N 1.025 120.161 119.070 0.110 0.000 3.086 111 H HA 0.267 4.823 4.556 0.000 0.000 0.353 111 H C -3.009 172.363 175.328 0.073 0.000 1.134 111 H CA -1.720 54.368 56.048 0.066 0.000 1.248 111 H CB 1.934 31.721 29.762 0.041 0.000 1.878 111 H HN 0.069 nan 8.280 nan 0.000 0.527 112 P HA -0.027 nan 4.420 nan 0.000 0.262 112 P C -0.319 176.892 177.300 -0.150 0.000 1.199 112 P CA -0.069 62.937 63.100 -0.157 0.000 0.763 112 P CB 0.875 32.451 31.700 -0.206 0.000 0.790 113 V N 5.255 125.140 119.914 -0.048 0.000 2.455 113 V HA 0.076 4.196 4.120 -0.000 0.000 0.273 113 V C 0.765 176.810 176.094 -0.082 0.000 1.045 113 V CA -0.348 61.939 62.300 -0.021 0.000 0.976 113 V CB 1.205 33.063 31.823 0.060 0.000 0.993 113 V HN 0.296 nan 8.190 nan 0.000 0.475 114 V N 6.078 125.937 119.914 -0.093 0.000 2.370 114 V HA 0.323 4.443 4.120 -0.000 0.000 0.279 114 V C 0.054 176.085 176.094 -0.105 0.000 1.029 114 V CA -0.492 61.738 62.300 -0.116 0.000 0.870 114 V CB 1.809 33.565 31.823 -0.112 0.000 0.984 114 V HN 0.620 nan 8.190 nan 0.000 0.451 115 V N 4.620 124.438 119.914 -0.160 0.000 2.240 115 V HA 0.268 4.388 4.120 -0.000 0.000 0.265 115 V C 0.439 176.441 176.094 -0.154 0.000 1.073 115 V CA -0.519 61.699 62.300 -0.137 0.000 0.857 115 V CB 0.942 32.676 31.823 -0.149 0.000 1.114 115 V HN 0.901 nan 8.190 nan 0.000 0.469 116 E N 7.625 127.792 120.200 -0.055 0.000 2.299 116 E HA 0.163 4.513 4.350 -0.000 0.000 0.272 116 E C -2.134 174.535 176.600 0.116 0.000 1.043 116 E CA -1.329 55.072 56.400 0.002 0.000 0.895 116 E CB 1.409 31.110 29.700 0.002 0.000 1.011 116 E HN 0.413 nan 8.360 nan 0.000 0.432 117 P HA 0.205 nan 4.420 nan 0.000 0.271 117 P C -2.535 174.841 177.300 0.127 0.000 1.218 117 P CA -1.120 62.180 63.100 0.334 0.000 0.780 117 P CB 0.289 32.263 31.700 0.457 0.000 0.901 118 P HA 0.207 nan 4.420 nan 0.000 0.281 118 P C -0.280 177.018 177.300 -0.004 0.000 1.249 118 P CA -0.373 62.740 63.100 0.022 0.000 0.810 118 P CB 0.917 32.623 31.700 0.009 0.000 1.008 119 E N 0.661 120.858 120.200 -0.006 0.000 2.328 119 E HA 0.285 4.635 4.350 -0.000 0.000 0.265 119 E C 0.700 177.281 176.600 -0.033 0.000 1.057 119 E CA 0.410 56.800 56.400 -0.016 0.000 0.916 119 E CB -0.726 28.968 29.700 -0.010 0.000 0.993 119 E HN 0.801 nan 8.360 nan 0.000 0.446 120 G N 4.353 113.123 108.800 -0.049 0.000 2.273 120 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.162 120 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.162 120 G C -0.037 174.803 174.900 -0.100 0.000 1.006 120 G CA -0.291 44.771 45.100 -0.065 0.000 0.704 120 G HN 0.513 nan 8.290 nan 0.000 0.487 121 I N 1.227 121.729 120.570 -0.114 0.000 2.608 121 I HA 0.604 4.774 4.170 -0.000 0.000 0.295 121 I C -0.583 175.415 176.117 -0.198 0.000 1.049 121 I CA -0.786 60.398 61.300 -0.192 0.000 1.063 121 I CB 2.570 40.427 38.000 -0.239 0.000 1.248 121 I HN -0.008 nan 8.210 nan 0.000 0.424 122 T N 4.918 119.316 114.554 -0.260 0.000 2.881 122 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 122 T C -0.674 173.883 174.700 -0.239 0.000 1.000 122 T CA -0.411 61.584 62.100 -0.174 0.000 0.978 122 T CB 0.987 69.790 68.868 -0.107 0.000 0.997 122 T HN 0.106 nan 8.240 nan 0.000 0.443 123 F N 2.405 122.337 119.950 -0.030 0.000 2.410 123 F HA 0.364 4.891 4.527 -0.000 0.000 0.348 123 F C 1.182 176.974 175.800 -0.013 0.000 1.106 123 F CA -0.334 57.652 58.000 -0.023 0.000 1.163 123 F CB 0.872 39.858 39.000 -0.022 0.000 1.129 123 F HN 0.438 nan 8.300 nan 0.000 0.516 124 E N 2.304 122.616 120.200 0.185 0.000 2.212 124 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 124 E C -1.319 175.355 176.600 0.124 0.000 0.902 124 E CA -0.907 55.565 56.400 0.121 0.000 0.779 124 E CB 2.882 32.633 29.700 0.085 0.000 1.172 124 E HN 0.248 nan 8.360 nan 0.000 0.409 125 V N 3.975 123.940 119.914 0.084 0.000 2.538 125 V HA 0.133 4.253 4.120 -0.000 0.000 0.265 125 V C -1.527 174.593 176.094 0.043 0.000 0.977 125 V CA -0.951 61.384 62.300 0.059 0.000 0.852 125 V CB 1.098 32.945 31.823 0.040 0.000 1.058 125 V HN 0.694 nan 8.190 nan 0.000 0.462 126 P HA 0.031 nan 4.420 nan 0.000 0.217 126 P C 0.164 177.477 177.300 0.023 0.000 1.151 126 P CA 0.944 64.063 63.100 0.031 0.000 0.828 126 P CB 1.033 32.751 31.700 0.031 0.000 0.788 127 E N -0.887 119.326 120.200 0.022 0.000 2.372 127 E HA 0.179 4.529 4.350 -0.000 0.000 0.279 127 E C -2.430 174.180 176.600 0.016 0.000 0.946 127 E CA -2.044 54.365 56.400 0.016 0.000 0.769 127 E CB 2.070 31.778 29.700 0.013 0.000 1.230 127 E HN -0.117 nan 8.360 nan 0.000 0.442 128 P HA -0.181 nan 4.420 nan 0.000 0.238 128 P C 0.732 178.043 177.300 0.017 0.000 1.175 128 P CA 1.308 64.415 63.100 0.010 0.000 0.757 128 P CB -0.074 31.631 31.700 0.008 0.000 0.839 129 T N -5.142 109.424 114.554 0.020 0.000 3.016 129 T HA 0.210 4.560 4.350 -0.000 0.000 0.271 129 T C 0.645 175.363 174.700 0.030 0.000 0.968 129 T CA -0.405 61.711 62.100 0.027 0.000 0.891 129 T CB 0.334 69.214 68.868 0.020 0.000 1.149 129 T HN -0.019 nan 8.240 nan 0.000 0.524 130 R N 0.937 121.453 120.500 0.028 0.000 2.561 130 R HA 0.669 5.009 4.340 -0.000 0.000 0.297 130 R C -2.025 174.297 176.300 0.037 0.000 0.969 130 R CA -0.539 55.580 56.100 0.031 0.000 0.879 130 R CB 2.231 32.547 30.300 0.028 0.000 1.178 130 R HN 0.148 nan 8.270 nan 0.000 0.445 131 V N 5.182 125.121 119.914 0.042 0.000 2.409 131 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 131 V C 0.127 176.262 176.094 0.068 0.000 1.017 131 V CA -0.768 61.571 62.300 0.065 0.000 0.841 131 V CB 1.485 33.348 31.823 0.067 0.000 1.003 131 V HN 0.789 nan 8.190 nan 0.000 0.426 132 R N 2.629 123.178 120.500 0.081 0.000 2.740 132 R HA 0.953 5.293 4.340 -0.000 0.000 0.223 132 R C -1.374 174.946 176.300 0.033 0.000 1.362 132 R CA -0.877 55.255 56.100 0.054 0.000 1.069 132 R CB 1.920 32.260 30.300 0.067 0.000 1.739 132 R HN 0.422 nan 8.270 nan 0.000 0.533 133 V N 0.253 120.146 119.914 -0.036 0.000 2.827 133 V HA 0.044 4.164 4.120 -0.000 0.000 0.250 133 V C -1.359 174.634 176.094 -0.167 0.000 1.755 133 V CA -0.687 61.509 62.300 -0.174 0.000 0.888 133 V CB 2.134 33.709 31.823 -0.412 0.000 1.303 133 V HN 0.869 nan 8.190 nan 0.000 0.470 134 S N 1.997 117.555 115.700 -0.237 0.000 2.681 134 S HA 0.987 5.457 4.470 -0.000 0.000 0.299 134 S C 0.185 174.613 174.600 -0.286 0.000 1.113 134 S CA -0.120 57.882 58.200 -0.330 0.000 1.013 134 S CB 2.065 64.880 63.200 -0.642 0.000 1.076 134 S HN 1.432 nan 8.310 nan 0.000 0.534 135 G N -0.506 108.142 108.800 -0.253 0.000 2.692 135 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 135 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 135 G C -0.112 174.698 174.900 -0.149 0.000 1.423 135 G CA -0.827 44.163 45.100 -0.183 0.000 0.843 135 G HN 0.613 nan 8.290 nan 0.000 0.486 136 I N -0.534 119.970 120.570 -0.110 0.000 3.035 136 I HA 0.084 4.254 4.170 -0.000 0.000 0.271 136 I C 1.619 177.703 176.117 -0.054 0.000 1.190 136 I CA 0.144 61.397 61.300 -0.077 0.000 1.472 136 I CB 0.127 38.089 38.000 -0.063 0.000 1.116 136 I HN 0.462 nan 8.210 nan 0.000 0.443 137 D N 1.354 121.721 120.400 -0.055 0.000 1.992 137 D HA -0.040 4.600 4.640 -0.000 0.000 0.304 137 D C 1.404 177.686 176.300 -0.030 0.000 1.099 137 D CA 1.085 55.062 54.000 -0.038 0.000 0.846 137 D CB 0.804 41.581 40.800 -0.037 0.000 1.011 137 D HN 0.110 nan 8.370 nan 0.000 0.336 138 K N -1.788 118.597 120.400 -0.025 0.000 2.510 138 K HA -0.190 4.130 4.320 -0.000 0.000 0.229 138 K C 1.605 178.204 176.600 -0.003 0.000 2.786 138 K CA 0.767 57.048 56.287 -0.011 0.000 1.420 138 K CB -1.275 31.224 32.500 -0.001 0.000 3.028 138 K HN 0.120 nan 8.250 nan 0.000 0.340 139 Q N 2.241 122.040 119.800 -0.001 0.000 2.234 139 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 139 Q C 1.545 177.546 176.000 0.002 0.000 0.980 139 Q CA 2.258 58.064 55.803 0.005 0.000 0.869 139 Q CB -0.128 28.612 28.738 0.003 0.000 0.912 139 Q HN 0.429 nan 8.270 nan 0.000 0.436 140 K N -0.251 120.142 120.400 -0.011 0.000 2.361 140 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 140 K C 1.233 177.814 176.600 -0.032 0.000 1.039 140 K CA 0.567 56.843 56.287 -0.019 0.000 1.001 140 K CB 0.338 32.820 32.500 -0.029 0.000 0.795 140 K HN 0.177 nan 8.250 nan 0.000 0.495 141 V N 0.248 120.142 119.914 -0.033 0.000 2.326 141 V HA -0.046 4.074 4.120 -0.000 0.000 0.238 141 V C 2.341 178.430 176.094 -0.008 0.000 1.038 141 V CA 1.930 64.201 62.300 -0.049 0.000 1.032 141 V CB -0.656 31.139 31.823 -0.047 0.000 0.675 141 V HN 0.523 nan 8.190 nan 0.000 0.467 142 G N -0.628 108.189 108.800 0.028 0.000 2.503 142 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.221 142 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.221 142 G C 1.466 176.419 174.900 0.089 0.000 1.131 142 G CA 1.556 46.705 45.100 0.082 0.000 0.756 142 G HN 0.504 nan 8.290 nan 0.000 0.572 143 Q N 0.239 120.068 119.800 0.048 0.000 1.917 143 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 143 Q C 2.678 178.710 176.000 0.053 0.000 0.988 143 Q CA 2.005 57.837 55.803 0.048 0.000 0.851 143 Q CB -0.903 27.850 28.738 0.026 0.000 0.916 143 Q HN 0.180 nan 8.270 nan 0.000 0.424 144 V N 1.302 121.232 119.914 0.025 0.000 2.511 144 V HA -0.368 3.752 4.120 -0.000 0.000 0.257 144 V C 2.243 178.359 176.094 0.038 0.000 1.088 144 V CA 1.933 64.251 62.300 0.030 0.000 1.098 144 V CB -1.485 30.325 31.823 -0.021 0.000 0.674 144 V HN 0.560 nan 8.190 nan 0.000 0.470 145 A N -0.068 122.763 122.820 0.019 0.000 1.845 145 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 145 A C 2.499 180.098 177.584 0.025 0.000 1.195 145 A CA 2.129 54.149 52.037 -0.029 0.000 0.616 145 A CB -0.991 17.988 19.000 -0.035 0.000 0.832 145 A HN 0.605 nan 8.150 nan 0.000 0.443 146 A N 0.362 123.286 122.820 0.172 0.000 1.903 146 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 146 A C 1.924 179.579 177.584 0.119 0.000 1.191 146 A CA 2.031 54.200 52.037 0.220 0.000 0.638 146 A CB -1.150 17.952 19.000 0.170 0.000 0.823 146 A HN 0.755 nan 8.150 nan 0.000 0.451 147 N N -0.271 118.480 118.700 0.085 0.000 2.069 147 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 147 N C 1.606 177.155 175.510 0.065 0.000 1.031 147 N CA 1.401 54.493 53.050 0.070 0.000 0.852 147 N CB -0.298 38.230 38.487 0.068 0.000 1.018 147 N HN 0.365 nan 8.380 nan 0.000 0.423 148 I N 1.547 122.158 120.570 0.068 0.000 2.208 148 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 148 I C 2.025 178.153 176.117 0.018 0.000 1.097 148 I CA 1.354 62.685 61.300 0.052 0.000 1.363 148 I CB -0.956 37.091 38.000 0.078 0.000 1.051 148 I HN 0.281 nan 8.210 nan 0.000 0.413 149 R N 1.304 121.810 120.500 0.011 0.000 2.423 149 R HA 0.326 4.666 4.340 -0.000 0.000 0.248 149 R C 1.345 177.676 176.300 0.052 0.000 1.019 149 R CA 0.725 56.835 56.100 0.017 0.000 1.119 149 R CB -0.182 30.130 30.300 0.021 0.000 1.176 149 R HN 0.176 nan 8.270 nan 0.000 0.526 150 A N 0.626 123.479 122.820 0.055 0.000 2.085 150 A HA 0.183 4.503 4.320 -0.000 0.000 0.208 150 A C 1.720 179.348 177.584 0.073 0.000 1.191 150 A CA -0.091 51.982 52.037 0.060 0.000 0.799 150 A CB 0.113 19.147 19.000 0.055 0.000 0.877 150 A HN 0.301 nan 8.150 nan 0.000 0.473 151 I N -0.417 120.199 120.570 0.077 0.000 2.756 151 I HA 0.013 4.183 4.170 -0.000 0.000 0.262 151 I C 0.990 177.223 176.117 0.193 0.000 1.225 151 I CA 1.069 62.457 61.300 0.148 0.000 1.472 151 I CB -1.025 37.036 38.000 0.102 0.000 1.094 151 I HN 0.149 nan 8.210 nan 0.000 0.454 152 R N 0.508 121.054 120.500 0.076 0.000 2.810 152 R HA 0.747 5.087 4.340 -0.000 0.000 0.266 152 R C -0.747 175.568 176.300 0.025 0.000 1.061 152 R CA -0.487 55.636 56.100 0.038 0.000 0.943 152 R CB 1.661 31.912 30.300 -0.081 0.000 1.237 152 R HN -0.084 nan 8.270 nan 0.000 0.459 153 K N 0.925 121.329 120.400 0.005 0.000 2.584 153 K HA 0.455 4.775 4.320 -0.000 0.000 0.260 153 K C -2.840 173.724 176.600 -0.060 0.000 0.949 153 K CA -1.203 55.060 56.287 -0.039 0.000 0.888 153 K CB 0.587 33.088 32.500 0.002 0.000 1.330 153 K HN 0.380 nan 8.250 nan 0.000 0.432 154 P HA 0.506 nan 4.420 nan 0.000 0.274 154 P C 0.922 178.231 177.300 0.014 0.000 1.248 154 P CA 1.448 64.449 63.100 -0.166 0.000 0.827 154 P CB 0.460 31.884 31.700 -0.459 0.000 0.972 155 S N -1.138 114.621 115.700 0.097 0.000 4.540 155 S HA 0.314 4.784 4.470 -0.000 0.000 0.314 155 S C 0.284 174.940 174.600 0.092 0.000 1.492 155 S CA 0.654 58.904 58.200 0.083 0.000 2.866 155 S CB -1.574 61.660 63.200 0.057 0.000 0.981 155 S HN 1.259 nan 8.310 nan 0.000 0.380 156 A N 0.533 123.396 122.820 0.072 0.000 2.154 156 A HA 0.465 4.785 4.320 -0.000 0.000 0.274 156 A C 1.282 178.895 177.584 0.048 0.000 1.373 156 A CA 2.046 54.118 52.037 0.058 0.000 0.751 156 A CB -2.856 16.180 19.000 0.059 0.000 1.149 156 A HN 2.806 nan 8.150 nan 0.000 0.337 157 Y N -2.697 117.629 120.300 0.043 0.000 3.054 157 Y HA 0.313 4.863 4.550 -0.000 0.000 0.210 157 Y C 1.237 177.161 175.900 0.039 0.000 1.212 157 Y CA 1.848 59.969 58.100 0.035 0.000 1.118 157 Y CB -2.633 35.841 38.460 0.023 0.000 1.292 157 Y HN 3.339 nan 8.280 nan 0.000 0.533 158 H N -4.182 114.926 119.070 0.063 0.000 3.304 158 H HA 0.485 5.041 4.556 -0.000 0.000 0.323 158 H C 0.083 175.446 175.328 0.058 0.000 0.959 158 H CA 1.893 57.989 56.048 0.080 0.000 1.005 158 H CB -1.675 28.119 29.762 0.052 0.000 1.553 158 H HN 3.273 nan 8.280 nan 0.000 0.352 159 E N 1.959 122.217 120.200 0.096 0.000 4.161 159 E HA 0.562 4.912 4.350 -0.000 0.000 0.171 159 E C 0.968 177.613 176.600 0.075 0.000 1.256 159 E CA 0.502 56.926 56.400 0.040 0.000 0.777 159 E CB -0.304 29.402 29.700 0.010 0.000 2.798 159 E HN 1.542 nan 8.360 nan 0.000 0.642 160 K N -0.850 119.587 120.400 0.062 0.000 2.525 160 K HA 0.590 4.910 4.320 -0.000 0.000 0.262 160 K C 1.093 177.908 176.600 0.358 0.000 1.049 160 K CA 0.117 56.449 56.287 0.075 0.000 0.961 160 K CB 0.444 32.807 32.500 -0.228 0.000 1.258 160 K HN 1.801 nan 8.250 nan 0.000 0.501 161 G N -0.487 108.610 108.800 0.496 0.000 2.746 161 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.685 161 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.685 161 G C -0.455 174.641 174.900 0.327 0.000 1.350 161 G CA -0.461 44.859 45.100 0.365 0.000 0.837 161 G HN 0.619 nan 8.290 nan 0.000 0.564 162 I N 0.379 121.010 120.570 0.102 0.000 2.575 162 I HA 0.448 4.618 4.170 -0.000 0.000 0.285 162 I C 0.148 176.256 176.117 -0.014 0.000 1.085 162 I CA -0.164 61.196 61.300 0.100 0.000 1.403 162 I CB 0.623 38.625 38.000 0.003 0.000 1.409 162 I HN 0.431 nan 8.210 nan 0.000 0.557 163 Y N 3.613 123.949 120.300 0.060 0.000 2.570 163 Y HA 0.314 4.864 4.550 -0.000 0.000 0.345 163 Y C 0.003 175.954 175.900 0.085 0.000 1.014 163 Y CA -0.445 57.716 58.100 0.101 0.000 1.063 163 Y CB 1.395 39.908 38.460 0.088 0.000 1.272 163 Y HN 0.344 nan 8.280 nan 0.000 0.477 164 Y N 0.488 120.894 120.300 0.176 0.000 2.259 164 Y HA 0.405 4.955 4.550 -0.000 0.000 0.285 164 Y C 1.391 177.361 175.900 0.117 0.000 1.130 164 Y CA 1.533 59.700 58.100 0.111 0.000 1.144 164 Y CB 0.323 38.823 38.460 0.066 0.000 1.093 164 Y HN 0.624 nan 8.280 nan 0.000 0.507 165 A N -1.031 121.983 122.820 0.322 0.000 2.393 165 A HA 0.291 4.611 4.320 -0.000 0.000 0.220 165 A C 0.504 178.182 177.584 0.158 0.000 2.881 165 A CA 0.214 52.367 52.037 0.194 0.000 1.592 165 A CB -1.340 17.754 19.000 0.157 0.000 0.194 165 A HN 0.382 nan 8.150 nan 0.000 0.569 166 G N -0.203 108.709 108.800 0.186 0.000 2.522 166 G HA2 0.651 4.611 3.960 -0.000 0.000 0.304 166 G HA3 0.651 4.611 3.960 -0.000 0.000 0.304 166 G C 0.114 175.094 174.900 0.133 0.000 1.210 166 G CA 0.491 45.664 45.100 0.121 0.000 0.960 166 G HN 1.030 nan 8.290 nan 0.000 0.497 167 E N 0.472 120.726 120.200 0.091 0.000 2.398 167 E HA 0.408 4.758 4.350 -0.000 0.000 0.263 167 E C -0.942 175.734 176.600 0.127 0.000 1.046 167 E CA -0.884 55.566 56.400 0.083 0.000 0.908 167 E CB -0.411 29.320 29.700 0.052 0.000 0.963 167 E HN 0.587 nan 8.360 nan 0.000 0.431 168 P HA 0.699 nan 4.420 nan 0.000 0.331 168 P C 0.217 177.588 177.300 0.119 0.000 1.426 168 P CA 0.816 64.016 63.100 0.167 0.000 0.880 168 P CB -0.142 31.602 31.700 0.073 0.000 2.175 169 V N -4.167 115.804 119.914 0.095 0.000 3.252 169 V HA 0.710 4.830 4.120 -0.000 0.000 0.294 169 V C -0.243 175.882 176.094 0.051 0.000 1.661 169 V CA -0.325 62.015 62.300 0.067 0.000 1.030 169 V CB 0.892 32.757 31.823 0.071 0.000 1.131 169 V HN 0.892 nan 8.190 nan 0.000 0.480 170 R N -1.115 119.409 120.500 0.039 0.000 3.808 170 R HA 1.234 5.574 4.340 -0.000 0.000 0.256 170 R C 0.799 177.114 176.300 0.025 0.000 0.977 170 R CA 1.272 57.390 56.100 0.029 0.000 0.804 170 R CB -0.590 29.723 30.300 0.021 0.000 1.731 170 R HN 3.000 nan 8.270 nan 0.000 0.393 171 L N -2.878 118.356 121.223 0.019 0.000 0.610 171 L HA 0.532 4.872 4.340 -0.000 0.000 0.357 171 L C 0.185 177.064 176.870 0.016 0.000 1.004 171 L CA 1.060 55.910 54.840 0.016 0.000 1.222 171 L CB -2.537 39.532 42.059 0.016 0.000 0.146 171 L HN 3.072 nan 8.230 nan 0.000 0.122 172 K N 0.000 120.408 120.400 0.014 0.000 2.780 172 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 172 K CA 0.000 nan 56.287 nan 0.000 0.838 172 K CB 0.000 nan 32.500 nan 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543