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 2is8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRVGILTVS DKGFRGERQD TTHLAIREVL AGGPFEVAAY ELVPDEPPMI DATA SEQUENCE KKVLRLWADR EGLDLILTNG GTGLAPRDRT PEATRELLDR EVPGLAELMR DATA SEQUENCE LVGLRKTPMA ALSRGVAGVR GRTLILNLPG SPKGARESLE AVLPVLPHAL DATA SEQUENCE SLVTGKPWK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.015 176.300 -0.476 0.000 1.140 1 M CA 0.000 55.048 55.300 -0.420 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 F N 3.440 123.318 119.950 -0.121 0.000 2.404 2 F HA 0.604 5.131 4.527 0.000 0.000 0.345 2 F C 0.497 176.311 175.800 0.023 0.000 1.110 2 F CA -0.242 57.728 58.000 -0.050 0.000 1.130 2 F CB 1.105 40.071 39.000 -0.057 0.000 1.129 2 F HN 0.450 nan 8.300 nan 0.000 0.500 3 R N 2.188 122.796 120.500 0.180 0.000 2.265 3 R HA 0.569 4.909 4.340 -0.000 0.000 0.314 3 R C -1.087 175.256 176.300 0.071 0.000 1.053 3 R CA -0.535 55.615 56.100 0.083 0.000 0.931 3 R CB 1.067 31.376 30.300 0.015 0.000 1.024 3 R HN 0.397 nan 8.270 nan 0.000 0.457 4 V N 1.793 121.726 119.914 0.033 0.000 2.628 4 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 4 V C 0.486 176.480 176.094 -0.167 0.000 1.045 4 V CA -0.876 61.414 62.300 -0.018 0.000 0.905 4 V CB 2.052 33.895 31.823 0.034 0.000 0.997 4 V HN 0.936 nan 8.190 nan 0.000 0.436 5 G N 3.594 112.254 108.800 -0.234 0.000 2.470 5 G HA2 0.741 4.701 3.960 -0.000 0.000 0.320 5 G HA3 0.741 4.701 3.960 -0.000 0.000 0.320 5 G C -1.003 173.859 174.900 -0.063 0.000 1.245 5 G CA -0.526 44.240 45.100 -0.557 0.000 0.935 5 G HN 0.608 nan 8.290 nan 0.000 0.476 6 I N 2.369 122.988 120.570 0.081 0.000 2.355 6 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 6 I C -0.866 175.495 176.117 0.407 0.000 0.999 6 I CA -0.729 60.744 61.300 0.287 0.000 1.163 6 I CB 1.906 40.101 38.000 0.324 0.000 1.316 6 I HN 0.208 nan 8.210 nan 0.000 0.454 7 L N 6.989 128.400 121.223 0.313 0.000 2.294 7 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 7 L C -0.217 176.662 176.870 0.014 0.000 1.015 7 L CA 0.239 55.123 54.840 0.073 0.000 0.831 7 L CB 1.437 43.451 42.059 -0.075 0.000 1.217 7 L HN 0.439 nan 8.230 nan 0.000 0.420 8 T N 4.704 119.233 114.554 -0.041 0.000 2.743 8 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 8 T C -0.297 174.391 174.700 -0.021 0.000 0.945 8 T CA -0.265 61.858 62.100 0.038 0.000 1.030 8 T CB 0.985 69.946 68.868 0.155 0.000 0.912 8 T HN 0.337 nan 8.240 nan 0.000 0.483 9 V N 3.853 123.760 119.914 -0.013 0.000 2.311 9 V HA 0.635 4.755 4.120 -0.000 0.000 0.275 9 V C 0.097 176.186 176.094 -0.008 0.000 1.022 9 V CA -0.474 61.798 62.300 -0.046 0.000 0.830 9 V CB 0.963 32.749 31.823 -0.062 0.000 1.012 9 V HN 0.906 nan 8.190 nan 0.000 0.452 10 S N 2.846 118.551 115.700 0.008 0.000 2.652 10 S HA 0.296 4.766 4.470 -0.000 0.000 0.273 10 S C 0.341 174.988 174.600 0.079 0.000 1.172 10 S CA -0.637 57.590 58.200 0.045 0.000 1.009 10 S CB 1.539 64.787 63.200 0.079 0.000 1.094 10 S HN 0.677 nan 8.310 nan 0.000 0.471 11 D N 3.716 124.149 120.400 0.055 0.000 2.104 11 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 11 D C 1.616 177.994 176.300 0.130 0.000 0.994 11 D CA 1.452 55.506 54.000 0.090 0.000 0.830 11 D CB 0.155 40.985 40.800 0.051 0.000 0.959 11 D HN 0.642 nan 8.370 nan 0.000 0.452 12 K N 0.179 120.631 120.400 0.088 0.000 2.057 12 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 12 K C 2.204 178.858 176.600 0.090 0.000 1.049 12 K CA 1.225 57.558 56.287 0.076 0.000 0.931 12 K CB -0.338 32.195 32.500 0.054 0.000 0.714 12 K HN 0.110 nan 8.250 nan 0.000 0.440 13 G N 0.848 109.715 108.800 0.112 0.000 2.418 13 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 13 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 13 G C 1.337 176.323 174.900 0.142 0.000 1.158 13 G CA 0.363 45.537 45.100 0.123 0.000 0.771 13 G HN 0.213 nan 8.290 nan 0.000 0.545 14 F N 1.560 121.521 119.950 0.018 0.000 2.171 14 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 14 F C 2.778 178.582 175.800 0.007 0.000 1.090 14 F CA 1.178 59.181 58.000 0.006 0.000 1.293 14 F CB -0.006 38.987 39.000 -0.011 0.000 1.013 14 F HN -0.023 nan 8.300 nan 0.000 0.486 15 R N -0.119 120.420 120.500 0.066 0.000 2.189 15 R HA 0.065 4.404 4.340 -0.000 0.000 0.218 15 R C 1.421 177.682 176.300 -0.065 0.000 1.074 15 R CA 0.833 56.919 56.100 -0.024 0.000 0.991 15 R CB -0.683 29.644 30.300 0.045 0.000 0.883 15 R HN 0.474 nan 8.270 nan 0.000 0.457 16 G N 1.324 110.101 108.800 -0.037 0.000 2.132 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.228 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.228 16 G C 0.448 175.345 174.900 -0.004 0.000 1.000 16 G CA 0.509 45.591 45.100 -0.030 0.000 0.693 16 G HN 0.495 nan 8.290 nan 0.000 0.515 17 E N -0.526 119.681 120.200 0.013 0.000 2.051 17 E HA 0.080 4.430 4.350 -0.000 0.000 0.189 17 E C 1.304 177.916 176.600 0.021 0.000 0.979 17 E CA 0.531 56.941 56.400 0.016 0.000 0.803 17 E CB 0.181 29.895 29.700 0.023 0.000 0.761 17 E HN 0.471 nan 8.360 nan 0.000 0.451 18 R N 0.681 121.200 120.500 0.032 0.000 2.604 18 R HA 0.106 4.446 4.340 -0.000 0.000 0.281 18 R C -1.088 175.242 176.300 0.050 0.000 1.020 18 R CA -0.652 55.469 56.100 0.035 0.000 0.899 18 R CB 1.490 31.810 30.300 0.033 0.000 1.205 18 R HN 0.147 nan 8.270 nan 0.000 0.450 19 Q N 1.968 121.799 119.800 0.051 0.000 2.454 19 Q HA 0.045 4.385 4.340 -0.000 0.000 0.247 19 Q C -0.723 175.336 176.000 0.099 0.000 1.028 19 Q CA -0.240 55.607 55.803 0.074 0.000 0.910 19 Q CB 0.747 29.523 28.738 0.064 0.000 1.276 19 Q HN 0.398 nan 8.270 nan 0.000 0.489 20 D N 1.040 121.532 120.400 0.152 0.000 2.336 20 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 20 D C 0.021 176.440 176.300 0.198 0.000 1.213 20 D CA 0.088 54.214 54.000 0.210 0.000 0.870 20 D CB 1.209 42.207 40.800 0.331 0.000 1.076 20 D HN 0.685 nan 8.370 nan 0.000 0.483 21 T N 1.410 116.010 114.554 0.077 0.000 3.023 21 T HA 0.037 4.387 4.350 -0.000 0.000 0.253 21 T C 1.416 176.044 174.700 -0.120 0.000 1.038 21 T CA 0.555 62.620 62.100 -0.058 0.000 0.962 21 T CB 0.128 68.972 68.868 -0.040 0.000 1.018 21 T HN 0.359 nan 8.240 nan 0.000 0.521 22 T N 1.600 116.155 114.554 0.002 0.000 2.821 22 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 22 T C 1.753 176.448 174.700 -0.009 0.000 1.046 22 T CA 1.600 63.706 62.100 0.010 0.000 1.139 22 T CB -0.455 68.458 68.868 0.076 0.000 0.871 22 T HN 0.714 nan 8.240 nan 0.000 0.454 23 H N 1.482 120.587 119.070 0.059 0.000 2.456 23 H HA 0.046 4.601 4.556 -0.000 0.000 0.296 23 H C 2.124 177.443 175.328 -0.015 0.000 1.079 23 H CA 0.911 56.986 56.048 0.046 0.000 1.322 23 H CB -0.859 28.914 29.762 0.018 0.000 1.388 23 H HN 0.329 nan 8.280 nan 0.000 0.538 24 L N 0.780 121.536 121.223 -0.779 0.000 2.046 24 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 24 L C 3.217 179.970 176.870 -0.196 0.000 1.077 24 L CA 1.108 55.664 54.840 -0.472 0.000 0.747 24 L CB -0.570 41.229 42.059 -0.434 0.000 0.896 24 L HN 0.377 nan 8.230 nan 0.000 0.432 25 A N 0.235 122.964 122.820 -0.152 0.000 1.902 25 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 25 A C 2.212 179.760 177.584 -0.059 0.000 1.181 25 A CA 1.446 53.434 52.037 -0.081 0.000 0.623 25 A CB -0.632 18.332 19.000 -0.059 0.000 0.818 25 A HN 0.349 nan 8.150 nan 0.000 0.443 26 I N -0.843 119.699 120.570 -0.046 0.000 2.179 26 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 26 I C 2.773 178.863 176.117 -0.044 0.000 1.088 26 I CA 1.528 62.807 61.300 -0.035 0.000 1.357 26 I CB -0.371 37.635 38.000 0.010 0.000 1.051 26 I HN 0.296 nan 8.210 nan 0.000 0.409 27 R N 0.764 121.249 120.500 -0.025 0.000 2.091 27 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 27 R C 2.154 178.443 176.300 -0.018 0.000 1.136 27 R CA 1.578 57.671 56.100 -0.012 0.000 0.959 27 R CB -0.358 29.946 30.300 0.007 0.000 0.856 27 R HN 0.488 nan 8.270 nan 0.000 0.437 28 E N 0.176 120.358 120.200 -0.031 0.000 2.110 28 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 28 E C 2.030 178.621 176.600 -0.015 0.000 0.988 28 E CA 1.296 57.684 56.400 -0.020 0.000 0.804 28 E CB -0.032 29.651 29.700 -0.030 0.000 0.745 28 E HN 0.105 nan 8.360 nan 0.000 0.458 29 V N 1.517 121.411 119.914 -0.034 0.000 2.407 29 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 29 V C 2.174 178.243 176.094 -0.041 0.000 1.055 29 V CA 1.441 63.717 62.300 -0.039 0.000 1.049 29 V CB -0.363 31.421 31.823 -0.065 0.000 0.662 29 V HN 0.272 nan 8.190 nan 0.000 0.455 30 L N 0.101 121.280 121.223 -0.074 0.000 2.395 30 L HA 0.190 4.530 4.340 -0.000 0.000 0.218 30 L C 1.462 178.407 176.870 0.125 0.000 1.130 30 L CA 0.184 54.983 54.840 -0.070 0.000 0.826 30 L CB -0.563 41.377 42.059 -0.199 0.000 0.941 30 L HN 0.281 nan 8.230 nan 0.000 0.451 31 A N 0.425 123.291 122.820 0.077 0.000 2.567 31 A HA 0.338 4.658 4.320 -0.000 0.000 0.240 31 A C 1.470 179.122 177.584 0.114 0.000 1.053 31 A CA 0.773 52.864 52.037 0.090 0.000 0.755 31 A CB -0.279 18.751 19.000 0.050 0.000 0.978 31 A HN 0.580 nan 8.150 nan 0.000 0.507 32 G N 1.394 110.264 108.800 0.116 0.000 2.199 32 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.254 32 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.254 32 G C 0.883 175.869 174.900 0.144 0.000 0.982 32 G CA 0.602 45.767 45.100 0.109 0.000 0.632 32 G HN 1.969 nan 8.290 nan 0.000 0.529 33 G N -0.140 108.795 108.800 0.225 0.000 2.511 33 G HA2 0.697 4.657 3.960 -0.000 0.000 0.316 33 G HA3 0.697 4.657 3.960 -0.000 0.000 0.316 33 G C -1.737 173.168 174.900 0.008 0.000 1.210 33 G CA -0.605 44.636 45.100 0.234 0.000 0.969 33 G HN 0.169 nan 8.290 nan 0.000 0.492 34 P HA 0.218 nan 4.420 nan 0.000 0.232 34 P C -1.273 175.610 177.300 -0.695 0.000 1.738 34 P CA 0.125 62.965 63.100 -0.432 0.000 0.948 34 P CB -0.604 30.888 31.700 -0.347 0.000 1.943 35 F N -0.229 119.765 119.950 0.073 0.000 2.565 35 F HA 0.516 5.043 4.527 0.000 0.000 0.313 35 F C 0.422 176.242 175.800 0.033 0.000 1.091 35 F CA -1.034 57.007 58.000 0.068 0.000 0.915 35 F CB 2.549 41.578 39.000 0.048 0.000 1.208 35 F HN -0.082 nan 8.300 nan 0.000 0.453 36 E N 1.793 122.119 120.200 0.210 0.000 2.265 36 E HA 0.484 4.834 4.350 -0.000 0.000 0.262 36 E C -1.791 174.854 176.600 0.075 0.000 0.889 36 E CA -0.579 55.884 56.400 0.105 0.000 0.789 36 E CB 1.972 31.701 29.700 0.047 0.000 1.221 36 E HN 0.460 nan 8.360 nan 0.000 0.414 37 V N 4.107 124.051 119.914 0.050 0.000 2.415 37 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 37 V C 0.921 176.996 176.094 -0.032 0.000 1.042 37 V CA 0.778 63.081 62.300 0.005 0.000 1.000 37 V CB 0.699 32.535 31.823 0.022 0.000 1.015 37 V HN 0.834 nan 8.190 nan 0.000 0.478 38 A N 4.293 127.057 122.820 -0.093 0.000 2.252 38 A HA 0.769 5.089 4.320 -0.000 0.000 0.213 38 A C 0.928 178.405 177.584 -0.179 0.000 1.188 38 A CA 0.681 52.649 52.037 -0.115 0.000 0.863 38 A CB 0.318 19.244 19.000 -0.122 0.000 0.893 38 A HN 1.086 nan 8.150 nan 0.000 0.495 39 A N -1.063 121.587 122.820 -0.283 0.000 2.547 39 A HA 0.618 4.938 4.320 -0.000 0.000 0.297 39 A C -1.561 175.931 177.584 -0.154 0.000 1.056 39 A CA -0.365 51.467 52.037 -0.342 0.000 0.688 39 A CB 0.853 19.292 19.000 -0.934 0.000 1.282 39 A HN 0.801 nan 8.150 nan 0.000 0.400 40 Y N 1.098 121.413 120.300 0.024 0.000 2.457 40 Y HA 0.722 5.272 4.550 -0.000 0.000 0.343 40 Y C -0.767 175.324 175.900 0.318 0.000 0.994 40 Y CA -0.514 57.687 58.100 0.168 0.000 1.031 40 Y CB 1.731 40.200 38.460 0.016 0.000 1.246 40 Y HN 0.700 nan 8.280 nan 0.000 0.449 41 E N 4.444 124.330 120.200 -0.523 0.000 2.390 41 E HA 0.445 4.794 4.350 -0.000 0.000 0.277 41 E C -2.182 174.011 176.600 -0.679 0.000 0.939 41 E CA -0.827 55.306 56.400 -0.446 0.000 0.769 41 E CB 2.788 32.365 29.700 -0.204 0.000 1.251 41 E HN 0.675 nan 8.360 nan 0.000 0.450 42 L N 2.552 123.571 121.223 -0.340 0.000 2.406 42 L HA 0.584 4.924 4.340 -0.000 0.000 0.272 42 L C -1.165 175.719 176.870 0.024 0.000 0.980 42 L CA -0.733 54.032 54.840 -0.124 0.000 0.831 42 L CB 1.509 43.598 42.059 0.051 0.000 1.253 42 L HN 0.355 nan 8.230 nan 0.000 0.406 43 V N 3.151 123.007 119.914 -0.097 0.000 3.130 43 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 43 V C -2.829 173.018 176.094 -0.412 0.000 1.158 43 V CA -1.657 60.423 62.300 -0.367 0.000 1.029 43 V CB 1.850 33.459 31.823 -0.356 0.000 1.057 43 V HN 0.709 nan 8.190 nan 0.000 0.436 44 P HA 0.328 nan 4.420 nan 0.000 0.297 44 P C -0.775 176.375 177.300 -0.250 0.000 1.307 44 P CA -0.246 62.618 63.100 -0.394 0.000 0.773 44 P CB 0.770 32.177 31.700 -0.489 0.000 1.265 45 D N 0.903 121.218 120.400 -0.143 0.000 2.767 45 D HA 0.082 4.722 4.640 -0.000 0.000 0.231 45 D C -0.126 176.104 176.300 -0.117 0.000 1.105 45 D CA 0.821 54.757 54.000 -0.107 0.000 1.024 45 D CB -0.218 40.545 40.800 -0.061 0.000 1.123 45 D HN 0.176 nan 8.370 nan 0.000 0.470 46 E N 0.411 120.515 120.200 -0.160 0.000 2.235 46 E HA 0.185 4.535 4.350 -0.000 0.000 0.252 46 E C -1.767 174.751 176.600 -0.137 0.000 0.886 46 E CA -2.022 54.291 56.400 -0.143 0.000 0.767 46 E CB 2.177 31.771 29.700 -0.176 0.000 1.205 46 E HN -0.055 nan 8.360 nan 0.000 0.421 47 P HA -0.169 nan 4.420 nan 0.000 0.217 47 P C -1.473 175.764 177.300 -0.104 0.000 1.158 47 P CA 1.501 64.544 63.100 -0.095 0.000 0.887 47 P CB -0.479 31.179 31.700 -0.071 0.000 0.792 48 P HA -0.121 nan 4.420 nan 0.000 0.215 48 P C 1.552 178.778 177.300 -0.124 0.000 1.153 48 P CA 1.727 64.769 63.100 -0.097 0.000 0.853 48 P CB -0.555 31.097 31.700 -0.081 0.000 0.788 49 M N -1.975 117.532 119.600 -0.155 0.000 2.254 49 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 49 M C 2.042 178.211 176.300 -0.219 0.000 1.066 49 M CA 1.530 56.713 55.300 -0.195 0.000 1.123 49 M CB -0.672 31.771 32.600 -0.261 0.000 1.388 49 M HN -0.096 nan 8.290 nan 0.000 0.425 50 I N 0.304 120.753 120.570 -0.203 0.000 2.163 50 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 50 I C 2.300 178.298 176.117 -0.199 0.000 1.081 50 I CA 1.417 62.594 61.300 -0.206 0.000 1.353 50 I CB -0.403 37.502 38.000 -0.159 0.000 1.054 50 I HN 0.231 nan 8.210 nan 0.000 0.407 51 K N 0.896 121.205 120.400 -0.152 0.000 2.103 51 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 51 K C 2.121 178.632 176.600 -0.149 0.000 1.048 51 K CA 1.505 57.714 56.287 -0.129 0.000 0.930 51 K CB -0.183 32.260 32.500 -0.095 0.000 0.716 51 K HN 0.190 nan 8.250 nan 0.000 0.444 52 K N 1.075 121.378 120.400 -0.161 0.000 2.032 52 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 52 K C 1.843 178.302 176.600 -0.234 0.000 1.048 52 K CA 1.443 57.634 56.287 -0.161 0.000 0.927 52 K CB -0.021 32.392 32.500 -0.145 0.000 0.712 52 K HN -0.083 nan 8.250 nan 0.000 0.441 53 V N 1.533 121.235 119.914 -0.354 0.000 2.379 53 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 53 V C 2.331 178.042 176.094 -0.639 0.000 1.044 53 V CA 1.540 63.456 62.300 -0.640 0.000 1.036 53 V CB -0.398 30.919 31.823 -0.844 0.000 0.664 53 V HN 0.327 nan 8.190 nan 0.000 0.453 54 L N -0.538 120.455 121.223 -0.385 0.000 2.042 54 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 54 L C 2.822 179.645 176.870 -0.077 0.000 1.076 54 L CA 1.714 56.442 54.840 -0.188 0.000 0.749 54 L CB -0.613 41.376 42.059 -0.117 0.000 0.893 54 L HN 0.255 nan 8.230 nan 0.000 0.432 55 R N -0.348 120.095 120.500 -0.094 0.000 2.075 55 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 55 R C 2.244 178.545 176.300 0.001 0.000 1.126 55 R CA 1.152 57.231 56.100 -0.036 0.000 0.963 55 R CB -0.461 29.811 30.300 -0.046 0.000 0.858 55 R HN 0.186 nan 8.270 nan 0.000 0.435 56 L N 0.094 121.294 121.223 -0.039 0.000 2.012 56 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 56 L C 1.743 178.745 176.870 0.220 0.000 1.073 56 L CA 1.702 56.568 54.840 0.043 0.000 0.748 56 L CB -0.410 41.638 42.059 -0.020 0.000 0.891 56 L HN 0.191 nan 8.230 nan 0.000 0.431 57 W N -0.384 120.911 121.300 -0.008 0.000 2.418 57 W HA 0.057 4.717 4.660 -0.000 0.000 0.292 57 W C 2.603 179.124 176.519 0.004 0.000 1.213 57 W CA 1.162 58.506 57.345 -0.001 0.000 1.283 57 W CB -1.362 28.096 29.460 -0.005 0.000 1.119 57 W HN 0.347 nan 8.180 nan 0.000 0.542 58 A N 0.156 123.112 122.820 0.226 0.000 1.878 58 A HA -0.108 4.212 4.320 -0.000 0.000 0.213 58 A C 1.741 179.379 177.584 0.090 0.000 1.192 58 A CA 1.778 53.892 52.037 0.129 0.000 0.619 58 A CB -0.653 18.400 19.000 0.088 0.000 0.837 58 A HN 0.078 nan 8.150 nan 0.000 0.446 59 D N -0.798 119.648 120.400 0.077 0.000 2.162 59 D HA -0.014 4.626 4.640 -0.000 0.000 0.203 59 D C 2.049 178.383 176.300 0.056 0.000 0.967 59 D CA 0.861 54.893 54.000 0.053 0.000 0.840 59 D CB -0.120 40.701 40.800 0.035 0.000 0.972 59 D HN 0.304 nan 8.370 nan 0.000 0.482 60 R N 0.003 120.548 120.500 0.075 0.000 2.257 60 R HA 0.152 4.492 4.340 -0.000 0.000 0.195 60 R C 1.447 177.793 176.300 0.077 0.000 0.921 60 R CA 0.243 56.384 56.100 0.068 0.000 1.069 60 R CB 0.351 30.689 30.300 0.063 0.000 1.115 60 R HN 0.068 nan 8.270 nan 0.000 0.571 61 E N 0.355 120.621 120.200 0.111 0.000 2.442 61 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 61 E C 0.874 177.501 176.600 0.046 0.000 1.030 61 E CA 0.529 56.980 56.400 0.084 0.000 0.869 61 E CB 0.183 29.951 29.700 0.114 0.000 0.857 61 E HN 0.482 nan 8.360 nan 0.000 0.505 62 G N 2.035 110.872 108.800 0.061 0.000 2.203 62 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 62 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 62 G C 0.413 175.335 174.900 0.037 0.000 1.012 62 G CA 0.426 45.554 45.100 0.047 0.000 0.749 62 G HN 0.224 nan 8.290 nan 0.000 0.512 63 L N -0.300 120.939 121.223 0.027 0.000 2.499 63 L HA 0.140 4.480 4.340 -0.000 0.000 0.281 63 L C 1.354 178.250 176.870 0.044 0.000 1.234 63 L CA 0.048 54.887 54.840 -0.002 0.000 0.839 63 L CB 0.277 42.291 42.059 -0.076 0.000 1.104 63 L HN 0.079 nan 8.230 nan 0.000 0.500 64 D N 1.019 121.458 120.400 0.064 0.000 2.216 64 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 64 D C 0.085 176.409 176.300 0.039 0.000 0.960 64 D CA 0.996 55.048 54.000 0.088 0.000 0.861 64 D CB 0.513 41.438 40.800 0.210 0.000 0.985 64 D HN 0.150 nan 8.370 nan 0.000 0.493 65 L N 0.779 122.027 121.223 0.042 0.000 2.436 65 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 65 L C -1.561 175.330 176.870 0.034 0.000 0.974 65 L CA -0.516 54.334 54.840 0.017 0.000 0.826 65 L CB 2.248 44.313 42.059 0.010 0.000 1.291 65 L HN -0.222 nan 8.230 nan 0.000 0.406 66 I N 6.056 126.664 120.570 0.064 0.000 2.389 66 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 66 I C -0.936 175.238 176.117 0.095 0.000 0.999 66 I CA -0.524 60.859 61.300 0.140 0.000 1.129 66 I CB 1.662 39.803 38.000 0.236 0.000 1.288 66 I HN 0.452 nan 8.210 nan 0.000 0.444 67 L N 6.524 127.809 121.223 0.103 0.000 2.295 67 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 67 L C 0.405 177.336 176.870 0.101 0.000 1.018 67 L CA -0.479 54.398 54.840 0.062 0.000 0.841 67 L CB 1.499 43.568 42.059 0.016 0.000 1.218 67 L HN 0.622 nan 8.230 nan 0.000 0.424 68 T N -0.116 114.479 114.554 0.068 0.000 2.918 68 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 68 T C -0.326 174.398 174.700 0.040 0.000 1.001 68 T CA -0.832 61.300 62.100 0.053 0.000 1.041 68 T CB 1.597 70.471 68.868 0.009 0.000 1.028 68 T HN 0.652 nan 8.240 nan 0.000 0.511 69 N N 0.073 118.798 118.700 0.042 0.000 2.287 69 N HA 0.549 5.288 4.740 -0.000 0.000 0.289 69 N C -0.223 175.304 175.510 0.028 0.000 1.066 69 N CA -0.492 52.581 53.050 0.038 0.000 0.841 69 N CB 1.807 40.331 38.487 0.062 0.000 1.599 69 N HN 1.434 nan 8.380 nan 0.000 0.476 70 G N -0.200 108.610 108.800 0.016 0.000 2.629 70 G HA2 0.392 4.352 3.960 -0.000 0.000 0.686 70 G HA3 0.392 4.352 3.960 -0.000 0.000 0.686 70 G C 0.511 175.406 174.900 -0.008 0.000 1.232 70 G CA 0.118 45.224 45.100 0.009 0.000 0.803 70 G HN 1.727 nan 8.290 nan 0.000 0.638 71 G N -1.058 107.736 108.800 -0.010 0.000 2.179 71 G HA2 0.070 4.030 3.960 -0.000 0.000 0.257 71 G HA3 0.070 4.030 3.960 -0.000 0.000 0.257 71 G C 1.198 176.086 174.900 -0.019 0.000 1.010 71 G CA 1.849 46.937 45.100 -0.020 0.000 0.736 71 G HN 2.606 nan 8.290 nan 0.000 0.513 72 T N -2.675 111.871 114.554 -0.013 0.000 3.054 72 T HA 0.547 4.897 4.350 -0.000 0.000 0.255 72 T C 1.545 176.239 174.700 -0.010 0.000 1.035 72 T CA 1.035 63.127 62.100 -0.013 0.000 0.941 72 T CB 0.904 69.766 68.868 -0.010 0.000 1.026 72 T HN 1.208 nan 8.240 nan 0.000 0.533 73 G N 1.420 110.215 108.800 -0.009 0.000 2.516 73 G HA2 0.468 4.428 3.960 -0.000 0.000 0.276 73 G HA3 0.468 4.428 3.960 -0.000 0.000 0.276 73 G C 0.252 175.147 174.900 -0.008 0.000 1.390 73 G CA -0.651 44.445 45.100 -0.007 0.000 1.050 73 G HN 0.238 nan 8.290 nan 0.000 0.519 74 L N 0.634 121.853 121.223 -0.006 0.000 2.592 74 L HA 0.354 4.694 4.340 -0.000 0.000 0.227 74 L C 1.916 178.782 176.870 -0.007 0.000 1.127 74 L CA -0.054 54.782 54.840 -0.007 0.000 0.884 74 L CB -0.700 41.356 42.059 -0.005 0.000 1.065 74 L HN 0.518 nan 8.230 nan 0.000 0.457 75 A N -0.038 122.778 122.820 -0.007 0.000 2.445 75 A HA 0.343 4.663 4.320 -0.000 0.000 0.242 75 A C -1.180 176.398 177.584 -0.009 0.000 1.075 75 A CA -0.721 51.312 52.037 -0.006 0.000 0.777 75 A CB -0.134 18.863 19.000 -0.005 0.000 1.013 75 A HN 0.112 nan 8.150 nan 0.000 0.493 76 P HA -0.152 nan 4.420 nan 0.000 0.217 76 P C 1.277 178.568 177.300 -0.015 0.000 1.148 76 P CA 1.113 64.207 63.100 -0.011 0.000 0.828 76 P CB 0.142 31.836 31.700 -0.009 0.000 0.783 77 R N -0.745 119.747 120.500 -0.015 0.000 2.236 77 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 77 R C -0.060 176.224 176.300 -0.026 0.000 1.036 77 R CA 0.636 56.724 56.100 -0.021 0.000 1.001 77 R CB -0.790 29.499 30.300 -0.017 0.000 0.896 77 R HN 0.299 nan 8.270 nan 0.000 0.464 78 D N 1.842 122.230 120.400 -0.021 0.000 2.348 78 D HA 0.032 4.672 4.640 -0.000 0.000 0.259 78 D C 0.615 176.898 176.300 -0.027 0.000 1.296 78 D CA 0.376 54.362 54.000 -0.023 0.000 0.931 78 D CB 0.495 41.285 40.800 -0.017 0.000 1.067 78 D HN 0.017 nan 8.370 nan 0.000 0.503 79 R N 0.866 121.345 120.500 -0.036 0.000 2.600 79 R HA 0.084 4.424 4.340 -0.000 0.000 0.392 79 R C 1.259 177.532 176.300 -0.045 0.000 1.032 79 R CA -0.137 55.940 56.100 -0.039 0.000 1.139 79 R CB 0.545 30.820 30.300 -0.043 0.000 1.400 79 R HN 0.161 nan 8.270 nan 0.000 0.566 80 T N 1.582 116.110 114.554 -0.044 0.000 2.746 80 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 80 T C -1.125 173.552 174.700 -0.039 0.000 1.039 80 T CA 1.222 63.293 62.100 -0.048 0.000 1.142 80 T CB -0.552 68.291 68.868 -0.042 0.000 0.866 80 T HN 0.144 nan 8.240 nan 0.000 0.444 81 P HA -0.043 nan 4.420 nan 0.000 0.214 81 P C 1.380 178.664 177.300 -0.027 0.000 1.163 81 P CA 1.115 64.199 63.100 -0.026 0.000 0.883 81 P CB 0.007 31.695 31.700 -0.021 0.000 0.788 82 E N -0.210 119.973 120.200 -0.029 0.000 2.038 82 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 82 E C 2.179 178.758 176.600 -0.034 0.000 1.000 82 E CA 1.711 58.093 56.400 -0.029 0.000 0.803 82 E CB -1.449 28.233 29.700 -0.029 0.000 0.750 82 E HN 0.097 nan 8.360 nan 0.000 0.448 83 A N 0.165 122.959 122.820 -0.043 0.000 1.940 83 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 83 A C 2.350 179.904 177.584 -0.049 0.000 1.176 83 A CA 2.272 54.277 52.037 -0.052 0.000 0.631 83 A CB -0.975 17.985 19.000 -0.068 0.000 0.814 83 A HN 0.306 nan 8.150 nan 0.000 0.446 84 T N -1.216 113.312 114.554 -0.044 0.000 2.770 84 T HA -0.062 4.288 4.350 -0.000 0.000 0.258 84 T C 2.059 176.743 174.700 -0.027 0.000 1.039 84 T CA 1.149 63.227 62.100 -0.037 0.000 1.143 84 T CB -0.212 68.638 68.868 -0.031 0.000 0.866 84 T HN 0.541 nan 8.240 nan 0.000 0.428 85 R N 1.250 121.736 120.500 -0.024 0.000 2.117 85 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 85 R C 2.036 178.325 176.300 -0.019 0.000 1.143 85 R CA 1.598 57.687 56.100 -0.019 0.000 0.968 85 R CB -0.134 30.155 30.300 -0.018 0.000 0.863 85 R HN 0.512 nan 8.270 nan 0.000 0.444 86 E N -0.055 120.132 120.200 -0.023 0.000 2.338 86 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 86 E C 1.439 178.027 176.600 -0.021 0.000 1.007 86 E CA 0.725 57.112 56.400 -0.022 0.000 0.849 86 E CB 0.112 29.797 29.700 -0.025 0.000 0.774 86 E HN 0.427 nan 8.360 nan 0.000 0.506 87 L N 0.523 121.733 121.223 -0.022 0.000 2.616 87 L HA 0.190 4.529 4.340 -0.000 0.000 0.229 87 L C 0.420 177.283 176.870 -0.012 0.000 1.110 87 L CA -0.210 54.619 54.840 -0.019 0.000 0.884 87 L CB 0.181 42.225 42.059 -0.025 0.000 1.115 87 L HN 0.026 nan 8.230 nan 0.000 0.481 88 L N 0.318 121.535 121.223 -0.011 0.000 2.326 88 L HA 0.151 4.491 4.340 -0.000 0.000 0.278 88 L C 0.874 177.740 176.870 -0.006 0.000 1.092 88 L CA -0.438 54.398 54.840 -0.007 0.000 0.810 88 L CB 0.937 42.991 42.059 -0.009 0.000 1.153 88 L HN 0.007 nan 8.230 nan 0.000 0.439 89 D N 1.713 122.111 120.400 -0.004 0.000 2.149 89 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 89 D C 0.583 176.881 176.300 -0.004 0.000 0.972 89 D CA 1.121 55.119 54.000 -0.003 0.000 0.835 89 D CB 0.311 41.111 40.800 -0.001 0.000 0.966 89 D HN 0.553 nan 8.370 nan 0.000 0.476 90 R N -0.451 120.046 120.500 -0.005 0.000 2.692 90 R HA 0.548 4.888 4.340 -0.000 0.000 0.269 90 R C -1.040 175.255 176.300 -0.007 0.000 1.030 90 R CA -0.788 55.309 56.100 -0.005 0.000 0.882 90 R CB 1.702 31.999 30.300 -0.005 0.000 1.250 90 R HN -0.250 nan 8.270 nan 0.000 0.465 91 E N 0.722 120.918 120.200 -0.007 0.000 2.227 91 E HA 0.413 4.763 4.350 -0.000 0.000 0.268 91 E C -0.893 175.702 176.600 -0.008 0.000 0.990 91 E CA -1.225 55.170 56.400 -0.008 0.000 0.856 91 E CB 2.589 32.284 29.700 -0.008 0.000 1.159 91 E HN 0.281 nan 8.360 nan 0.000 0.401 92 V N 3.891 123.799 119.914 -0.009 0.000 2.260 92 V HA 0.116 4.236 4.120 -0.000 0.000 0.263 92 V C -1.597 174.492 176.094 -0.007 0.000 1.036 92 V CA -1.074 61.221 62.300 -0.008 0.000 0.874 92 V CB 0.719 32.534 31.823 -0.013 0.000 1.116 92 V HN 0.619 nan 8.190 nan 0.000 0.454 93 P HA -0.167 nan 4.420 nan 0.000 0.217 93 P C 1.719 179.017 177.300 -0.003 0.000 1.148 93 P CA 1.729 64.826 63.100 -0.004 0.000 0.828 93 P CB 0.347 32.045 31.700 -0.003 0.000 0.783 94 G N 0.382 109.182 108.800 -0.001 0.000 2.450 94 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 94 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 94 G C 1.687 176.586 174.900 -0.002 0.000 1.130 94 G CA 0.495 45.595 45.100 0.001 0.000 0.760 94 G HN 0.264 nan 8.290 nan 0.000 0.557 95 L N 0.285 121.504 121.223 -0.006 0.000 2.179 95 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 95 L C 3.314 180.176 176.870 -0.012 0.000 1.096 95 L CA 0.697 55.530 54.840 -0.011 0.000 0.779 95 L CB -0.257 41.791 42.059 -0.018 0.000 0.922 95 L HN 0.286 nan 8.230 nan 0.000 0.443 96 A N 0.124 122.938 122.820 -0.010 0.000 1.930 96 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 96 A C 2.140 179.719 177.584 -0.008 0.000 1.175 96 A CA 1.453 53.484 52.037 -0.010 0.000 0.627 96 A CB -0.299 18.696 19.000 -0.009 0.000 0.815 96 A HN 0.422 nan 8.150 nan 0.000 0.443 97 E N -0.083 120.113 120.200 -0.006 0.000 2.072 97 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 97 E C 1.918 178.515 176.600 -0.005 0.000 0.985 97 E CA 1.039 57.437 56.400 -0.004 0.000 0.801 97 E CB -0.280 29.418 29.700 -0.002 0.000 0.750 97 E HN 0.597 nan 8.360 nan 0.000 0.452 98 L N 0.385 121.605 121.223 -0.005 0.000 2.079 98 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 98 L C 2.506 179.371 176.870 -0.008 0.000 1.081 98 L CA 1.055 55.891 54.840 -0.005 0.000 0.752 98 L CB -0.319 41.736 42.059 -0.006 0.000 0.896 98 L HN 0.250 nan 8.230 nan 0.000 0.433 99 M N -1.123 118.471 119.600 -0.011 0.000 2.460 99 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 99 M C 1.825 178.120 176.300 -0.009 0.000 1.071 99 M CA 1.310 56.603 55.300 -0.012 0.000 1.096 99 M CB -0.254 32.337 32.600 -0.014 0.000 1.408 99 M HN 0.152 nan 8.290 nan 0.000 0.463 100 R N 0.482 120.978 120.500 -0.007 0.000 2.310 100 R HA 0.206 4.546 4.340 -0.000 0.000 0.202 100 R C 0.420 176.717 176.300 -0.004 0.000 0.933 100 R CA -0.026 56.070 56.100 -0.006 0.000 1.054 100 R CB 0.027 30.324 30.300 -0.005 0.000 0.985 100 R HN 0.383 nan 8.270 nan 0.000 0.489 101 L N 0.782 122.002 121.223 -0.005 0.000 3.737 101 L HA -0.208 4.132 4.340 -0.000 0.000 0.418 101 L C -0.254 176.615 176.870 -0.002 0.000 1.216 101 L CA -0.018 54.820 54.840 -0.003 0.000 0.915 101 L CB -1.998 40.059 42.059 -0.003 0.000 1.834 101 L HN -0.074 nan 8.230 nan 0.000 0.943 102 V N 0.368 120.281 119.914 -0.002 0.000 2.599 102 V HA 0.331 4.451 4.120 -0.000 0.000 0.300 102 V C 1.596 177.690 176.094 0.000 0.000 1.034 102 V CA 1.404 63.703 62.300 -0.001 0.000 1.115 102 V CB 0.997 32.819 31.823 -0.001 0.000 0.934 102 V HN 0.788 nan 8.190 nan 0.000 0.485 103 G N 3.612 112.412 108.800 0.000 0.000 2.211 103 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.201 103 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.201 103 G C -0.018 174.883 174.900 0.001 0.000 0.997 103 G CA -0.306 44.795 45.100 0.001 0.000 0.652 103 G HN 0.562 nan 8.290 nan 0.000 0.500 104 L N 1.001 122.224 121.223 0.001 0.000 2.416 104 L HA 0.302 4.641 4.340 -0.000 0.000 0.272 104 L C 2.116 178.986 176.870 0.001 0.000 1.161 104 L CA -0.309 54.531 54.840 0.001 0.000 0.845 104 L CB 0.667 42.726 42.059 0.000 0.000 1.119 104 L HN 0.251 nan 8.230 nan 0.000 0.464 105 R N 1.938 122.439 120.500 0.001 0.000 2.103 105 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 105 R C 0.273 176.573 176.300 0.001 0.000 1.142 105 R CA 1.277 57.378 56.100 0.001 0.000 0.960 105 R CB 0.211 30.511 30.300 0.001 0.000 0.858 105 R HN 0.433 nan 8.270 nan 0.000 0.439 106 K N 1.724 122.124 120.400 0.000 0.000 2.262 106 K HA 0.101 4.421 4.320 -0.000 0.000 0.282 106 K C -0.863 175.737 176.600 -0.000 0.000 1.066 106 K CA -0.089 56.198 56.287 0.000 0.000 0.901 106 K CB 1.717 34.217 32.500 0.000 0.000 1.089 106 K HN 0.048 nan 8.250 nan 0.000 0.476 107 T N 6.385 120.938 114.554 -0.000 0.000 2.750 107 T HA 0.005 4.355 4.350 -0.000 0.000 0.277 107 T C -1.707 172.992 174.700 -0.001 0.000 0.996 107 T CA -0.491 61.609 62.100 -0.001 0.000 1.195 107 T CB -0.164 68.704 68.868 -0.001 0.000 0.963 107 T HN 0.374 nan 8.240 nan 0.000 0.516 108 P HA 0.282 nan 4.420 nan 0.000 0.282 108 P C 0.789 178.087 177.300 -0.002 0.000 1.249 108 P CA -0.737 62.362 63.100 -0.002 0.000 0.806 108 P CB 0.905 32.604 31.700 -0.002 0.000 0.984 109 M N 1.560 121.159 119.600 -0.002 0.000 2.460 109 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 109 M C 1.879 178.178 176.300 -0.002 0.000 1.071 109 M CA 1.078 56.377 55.300 -0.002 0.000 1.096 109 M CB -1.565 31.035 32.600 -0.001 0.000 1.408 109 M HN 0.502 nan 8.290 nan 0.000 0.463 110 A N 0.191 123.009 122.820 -0.003 0.000 2.070 110 A HA 0.037 4.357 4.320 -0.000 0.000 0.220 110 A C 2.324 179.905 177.584 -0.004 0.000 1.159 110 A CA 1.557 53.592 52.037 -0.004 0.000 0.656 110 A CB -0.630 18.368 19.000 -0.004 0.000 0.800 110 A HN 0.477 nan 8.150 nan 0.000 0.453 111 A N -0.396 122.422 122.820 -0.003 0.000 2.125 111 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 111 A C 1.718 179.300 177.584 -0.004 0.000 1.156 111 A CA 1.032 53.067 52.037 -0.003 0.000 0.671 111 A CB -0.454 18.545 19.000 -0.003 0.000 0.794 111 A HN 0.486 nan 8.150 nan 0.000 0.459 112 L N -0.163 121.058 121.223 -0.004 0.000 2.627 112 L HA 0.107 4.447 4.340 -0.000 0.000 0.232 112 L C 0.935 177.802 176.870 -0.005 0.000 1.150 112 L CA -0.106 54.732 54.840 -0.004 0.000 0.917 112 L CB -0.092 41.965 42.059 -0.003 0.000 1.104 112 L HN 0.304 nan 8.230 nan 0.000 0.445 113 S N 0.362 116.059 115.700 -0.005 0.000 2.475 113 S HA 0.300 4.770 4.470 -0.000 0.000 0.281 113 S C 0.985 175.581 174.600 -0.007 0.000 1.198 113 S CA -0.604 57.593 58.200 -0.006 0.000 1.063 113 S CB 0.811 64.007 63.200 -0.006 0.000 0.972 113 S HN 0.301 nan 8.310 nan 0.000 0.486 114 R N 3.231 123.726 120.500 -0.009 0.000 2.388 114 R HA 0.192 4.532 4.340 -0.000 0.000 0.247 114 R C 1.205 177.498 176.300 -0.011 0.000 0.931 114 R CA -0.043 56.051 56.100 -0.010 0.000 1.082 114 R CB 0.015 30.308 30.300 -0.011 0.000 1.135 114 R HN 0.676 nan 8.270 nan 0.000 0.525 115 G N 1.398 110.191 108.800 -0.011 0.000 2.391 115 G HA2 0.195 4.155 3.960 -0.000 0.000 0.234 115 G HA3 0.195 4.155 3.960 -0.000 0.000 0.234 115 G C 0.366 175.259 174.900 -0.012 0.000 1.284 115 G CA -0.244 44.848 45.100 -0.012 0.000 0.873 115 G HN 0.086 nan 8.290 nan 0.000 0.549 116 V N 0.040 119.946 119.914 -0.013 0.000 3.193 116 V HA 0.980 5.100 4.120 -0.000 0.000 0.320 116 V C 0.256 176.342 176.094 -0.013 0.000 1.112 116 V CA -0.706 61.587 62.300 -0.013 0.000 1.026 116 V CB 1.625 33.440 31.823 -0.013 0.000 1.128 116 V HN 1.550 nan 8.190 nan 0.000 0.452 117 A N -0.008 122.804 122.820 -0.013 0.000 2.455 117 A HA 1.038 5.358 4.320 -0.000 0.000 0.300 117 A C -0.105 177.471 177.584 -0.014 0.000 1.040 117 A CA 0.056 52.084 52.037 -0.015 0.000 0.697 117 A CB 1.434 20.424 19.000 -0.017 0.000 1.265 117 A HN 2.250 nan 8.150 nan 0.000 0.407 118 G N -0.664 108.128 108.800 -0.014 0.000 2.488 118 G HA2 0.596 4.556 3.960 -0.000 0.000 0.301 118 G HA3 0.596 4.556 3.960 -0.000 0.000 0.301 118 G C -1.845 173.048 174.900 -0.012 0.000 1.339 118 G CA -0.200 44.892 45.100 -0.012 0.000 0.803 118 G HN 1.248 nan 8.290 nan 0.000 0.482 119 V N 0.190 120.098 119.914 -0.010 0.000 2.680 119 V HA 0.780 4.900 4.120 -0.000 0.000 0.309 119 V C -0.057 176.037 176.094 -0.000 0.000 1.052 119 V CA -0.807 61.489 62.300 -0.007 0.000 0.908 119 V CB 1.800 33.616 31.823 -0.011 0.000 1.001 119 V HN 0.824 nan 8.190 nan 0.000 0.431 120 R N 2.401 122.905 120.500 0.007 0.000 2.483 120 R HA 0.593 4.933 4.340 -0.000 0.000 0.303 120 R C 0.737 177.047 176.300 0.016 0.000 0.987 120 R CA 0.616 56.722 56.100 0.011 0.000 0.881 120 R CB 1.269 31.578 30.300 0.014 0.000 1.177 120 R HN 1.101 nan 8.270 nan 0.000 0.451 121 G N 3.849 112.656 108.800 0.013 0.000 2.602 121 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.310 121 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.310 121 G C 0.237 175.146 174.900 0.016 0.000 1.183 121 G CA 0.359 45.469 45.100 0.016 0.000 0.979 121 G HN 0.628 nan 8.290 nan 0.000 0.545 122 R N 0.994 121.508 120.500 0.022 0.000 2.700 122 R HA 0.376 4.716 4.340 -0.000 0.000 0.377 122 R C -0.517 175.798 176.300 0.024 0.000 1.130 122 R CA 0.268 56.382 56.100 0.022 0.000 1.055 122 R CB 0.745 31.063 30.300 0.030 0.000 1.387 122 R HN 0.358 nan 8.270 nan 0.000 0.580 123 T N 1.256 115.823 114.554 0.023 0.000 2.792 123 T HA 0.284 4.634 4.350 -0.000 0.000 0.280 123 T C -0.960 173.745 174.700 0.009 0.000 0.990 123 T CA -0.548 61.568 62.100 0.027 0.000 0.960 123 T CB 1.948 70.848 68.868 0.054 0.000 0.939 123 T HN -0.015 nan 8.240 nan 0.000 0.439 124 L N 4.934 126.150 121.223 -0.011 0.000 2.276 124 L HA 0.644 4.984 4.340 -0.000 0.000 0.286 124 L C -1.081 175.786 176.870 -0.006 0.000 1.061 124 L CA -0.332 54.492 54.840 -0.027 0.000 0.807 124 L CB 0.211 42.228 42.059 -0.070 0.000 1.177 124 L HN 0.610 nan 8.230 nan 0.000 0.429 125 I N 6.039 126.608 120.570 -0.001 0.000 2.436 125 I HA 0.386 4.555 4.170 -0.000 0.000 0.289 125 I C -1.191 174.924 176.117 -0.003 0.000 1.010 125 I CA -0.709 60.598 61.300 0.013 0.000 1.098 125 I CB 1.783 39.795 38.000 0.021 0.000 1.266 125 I HN 0.397 nan 8.210 nan 0.000 0.434 126 L N 6.119 127.341 121.223 -0.002 0.000 2.385 126 L HA 0.443 4.783 4.340 -0.000 0.000 0.273 126 L C -0.397 176.471 176.870 -0.004 0.000 0.990 126 L CA -0.480 54.353 54.840 -0.011 0.000 0.821 126 L CB 1.603 43.647 42.059 -0.027 0.000 1.279 126 L HN 0.422 nan 8.230 nan 0.000 0.412 127 N N 4.087 122.782 118.700 -0.008 0.000 2.500 127 N HA 0.447 5.187 4.740 -0.000 0.000 0.236 127 N C -0.696 174.810 175.510 -0.006 0.000 1.022 127 N CA -0.199 52.847 53.050 -0.006 0.000 0.935 127 N CB 1.012 39.493 38.487 -0.011 0.000 1.147 127 N HN 0.453 nan 8.380 nan 0.000 0.512 128 L N 2.816 124.038 121.223 -0.001 0.000 2.421 128 L HA 0.482 4.822 4.340 -0.000 0.000 0.263 128 L C -1.870 175.001 176.870 0.002 0.000 1.122 128 L CA -1.799 53.040 54.840 -0.003 0.000 0.804 128 L CB 0.707 42.766 42.059 -0.001 0.000 1.150 128 L HN 0.157 nan 8.230 nan 0.000 0.457 129 P HA 0.032 nan 4.420 nan 0.000 0.272 129 P C 0.402 177.708 177.300 0.010 0.000 1.240 129 P CA -0.065 63.036 63.100 0.002 0.000 0.791 129 P CB 0.654 32.354 31.700 -0.000 0.000 0.978 130 G N 0.120 108.928 108.800 0.013 0.000 2.511 130 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 130 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 130 G C 0.428 175.344 174.900 0.027 0.000 1.133 130 G CA 0.293 45.407 45.100 0.023 0.000 0.792 130 G HN 0.618 nan 8.290 nan 0.000 0.539 131 S N 0.261 115.971 115.700 0.017 0.000 2.632 131 S HA 0.387 4.857 4.470 -0.000 0.000 0.267 131 S C -1.652 172.954 174.600 0.009 0.000 1.276 131 S CA -1.107 57.102 58.200 0.015 0.000 0.998 131 S CB 2.012 65.217 63.200 0.009 0.000 0.953 131 S HN -0.114 nan 8.310 nan 0.000 0.547 132 P HA -0.097 nan 4.420 nan 0.000 0.215 132 P C 1.486 178.779 177.300 -0.012 0.000 1.153 132 P CA 1.202 64.295 63.100 -0.011 0.000 0.853 132 P CB 0.064 31.751 31.700 -0.021 0.000 0.788 133 K N -0.314 120.081 120.400 -0.008 0.000 2.026 133 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 133 K C 2.204 178.800 176.600 -0.007 0.000 1.048 133 K CA 1.942 58.224 56.287 -0.008 0.000 0.929 133 K CB -1.114 31.383 32.500 -0.006 0.000 0.713 133 K HN 0.045 nan 8.250 nan 0.000 0.439 134 G N 0.482 109.280 108.800 -0.003 0.000 2.459 134 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 134 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 134 G C 1.617 176.514 174.900 -0.005 0.000 1.183 134 G CA 1.074 46.173 45.100 -0.003 0.000 0.776 134 G HN 0.471 nan 8.290 nan 0.000 0.552 135 A N 0.521 123.339 122.820 -0.003 0.000 1.902 135 A HA -0.023 4.296 4.320 -0.000 0.000 0.217 135 A C 2.333 179.907 177.584 -0.017 0.000 1.181 135 A CA 1.928 53.962 52.037 -0.005 0.000 0.623 135 A CB -0.509 18.495 19.000 0.006 0.000 0.818 135 A HN 0.373 nan 8.150 nan 0.000 0.443 136 R N -0.133 120.356 120.500 -0.018 0.000 2.080 136 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 136 R C 2.070 178.357 176.300 -0.023 0.000 1.137 136 R CA 2.045 58.130 56.100 -0.024 0.000 0.943 136 R CB -0.337 29.949 30.300 -0.023 0.000 0.846 136 R HN 0.681 nan 8.270 nan 0.000 0.431 137 E N -0.363 119.827 120.200 -0.016 0.000 2.106 137 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 137 E C 2.072 178.662 176.600 -0.016 0.000 0.984 137 E CA 1.539 57.931 56.400 -0.014 0.000 0.806 137 E CB 0.064 29.759 29.700 -0.009 0.000 0.750 137 E HN 0.296 nan 8.360 nan 0.000 0.458 138 S N 0.863 116.553 115.700 -0.017 0.000 2.383 138 S HA -0.113 4.356 4.470 -0.000 0.000 0.227 138 S C 1.848 176.430 174.600 -0.029 0.000 1.026 138 S CA 0.545 58.734 58.200 -0.019 0.000 0.981 138 S CB -0.108 63.082 63.200 -0.016 0.000 0.818 138 S HN 0.125 nan 8.310 nan 0.000 0.472 139 L N 2.120 123.321 121.223 -0.038 0.000 2.109 139 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 139 L C 2.008 178.845 176.870 -0.056 0.000 1.086 139 L CA 1.695 56.499 54.840 -0.060 0.000 0.760 139 L CB -0.662 41.351 42.059 -0.077 0.000 0.910 139 L HN 0.232 nan 8.230 nan 0.000 0.437 140 E N -0.527 119.651 120.200 -0.038 0.000 2.153 140 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 140 E C 2.146 178.736 176.600 -0.015 0.000 0.988 140 E CA 1.018 57.403 56.400 -0.024 0.000 0.811 140 E CB -0.224 29.468 29.700 -0.014 0.000 0.746 140 E HN 0.643 nan 8.360 nan 0.000 0.466 141 A N 1.109 123.920 122.820 -0.016 0.000 1.933 141 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 141 A C 2.466 180.044 177.584 -0.010 0.000 1.175 141 A CA 1.672 53.703 52.037 -0.010 0.000 0.628 141 A CB -0.555 18.440 19.000 -0.010 0.000 0.814 141 A HN 0.247 nan 8.150 nan 0.000 0.444 142 V N -2.966 116.934 119.914 -0.022 0.000 3.354 142 V HA 0.039 4.159 4.120 -0.000 0.000 0.258 142 V C 2.090 178.170 176.094 -0.024 0.000 1.159 142 V CA 1.097 63.383 62.300 -0.024 0.000 1.125 142 V CB -0.692 31.108 31.823 -0.039 0.000 0.774 142 V HN 0.266 nan 8.190 nan 0.000 0.464 143 L N 1.760 122.965 121.223 -0.030 0.000 2.021 143 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 143 L C 0.100 176.989 176.870 0.031 0.000 1.074 143 L CA 2.804 57.636 54.840 -0.014 0.000 0.760 143 L CB -1.831 40.222 42.059 -0.010 0.000 0.889 143 L HN 0.288 nan 8.230 nan 0.000 0.433 144 P HA -0.155 nan 4.420 nan 0.000 0.217 144 P C 1.450 178.784 177.300 0.057 0.000 1.148 144 P CA 2.036 65.170 63.100 0.057 0.000 0.828 144 P CB -0.145 31.584 31.700 0.047 0.000 0.783 145 V N -5.378 114.557 119.914 0.035 0.000 3.528 145 V HA 0.168 4.288 4.120 -0.000 0.000 0.294 145 V C 1.714 177.812 176.094 0.008 0.000 1.404 145 V CA 0.075 62.403 62.300 0.048 0.000 1.065 145 V CB -0.844 31.010 31.823 0.052 0.000 0.904 145 V HN -0.085 nan 8.190 nan 0.000 0.435 146 L N 1.675 122.881 121.223 -0.029 0.000 2.017 146 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 146 L C -0.047 176.699 176.870 -0.207 0.000 1.073 146 L CA 2.436 57.233 54.840 -0.071 0.000 0.745 146 L CB -1.553 40.500 42.059 -0.009 0.000 0.894 146 L HN 0.263 nan 8.230 nan 0.000 0.432 147 P HA -0.193 nan 4.420 nan 0.000 0.215 147 P C 1.583 178.590 177.300 -0.488 0.000 1.153 147 P CA 1.498 64.113 63.100 -0.808 0.000 0.853 147 P CB -0.227 30.370 31.700 -1.838 0.000 0.788 148 H N -0.218 118.695 119.070 -0.262 0.000 2.321 148 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 148 H C 1.784 177.085 175.328 -0.045 0.000 1.087 148 H CA 1.644 57.706 56.048 0.023 0.000 1.319 148 H CB -0.251 29.577 29.762 0.110 0.000 1.379 148 H HN -0.040 nan 8.280 nan 0.000 0.501 149 A N 1.239 123.976 122.820 -0.138 0.000 1.908 149 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 149 A C 2.739 180.167 177.584 -0.260 0.000 1.181 149 A CA 1.421 53.348 52.037 -0.184 0.000 0.627 149 A CB -0.900 18.034 19.000 -0.110 0.000 0.818 149 A HN 0.430 nan 8.150 nan 0.000 0.445 150 L N 0.377 121.358 121.223 -0.402 0.000 2.093 150 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 150 L C 3.049 179.716 176.870 -0.338 0.000 1.085 150 L CA 1.508 56.003 54.840 -0.575 0.000 0.755 150 L CB -0.461 40.778 42.059 -1.368 0.000 0.904 150 L HN 0.634 nan 8.230 nan 0.000 0.435 151 S N 0.025 115.620 115.700 -0.174 0.000 2.382 151 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 151 S C 1.927 176.528 174.600 0.001 0.000 1.027 151 S CA 1.007 59.279 58.200 0.121 0.000 0.991 151 S CB -0.663 62.680 63.200 0.239 0.000 0.823 151 S HN 0.367 nan 8.310 nan 0.000 0.469 152 L N 0.798 121.942 121.223 -0.133 0.000 2.072 152 L HA 0.003 4.342 4.340 -0.000 0.000 0.205 152 L C 2.738 179.571 176.870 -0.061 0.000 1.079 152 L CA 0.845 55.616 54.840 -0.114 0.000 0.752 152 L CB -0.582 41.365 42.059 -0.186 0.000 0.906 152 L HN 0.245 nan 8.230 nan 0.000 0.436 153 V N -0.296 119.571 119.914 -0.078 0.000 2.323 153 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 153 V C 2.674 178.762 176.094 -0.009 0.000 1.041 153 V CA 2.320 64.591 62.300 -0.048 0.000 1.025 153 V CB -0.781 30.999 31.823 -0.071 0.000 0.656 153 V HN 0.658 nan 8.190 nan 0.000 0.451 154 T N -2.942 111.620 114.554 0.014 0.000 3.035 154 T HA 0.241 4.591 4.350 -0.000 0.000 0.259 154 T C 1.685 176.433 174.700 0.080 0.000 1.078 154 T CA 1.239 63.382 62.100 0.071 0.000 1.132 154 T CB 0.531 69.496 68.868 0.163 0.000 0.900 154 T HN 0.969 nan 8.240 nan 0.000 0.480 155 G N 1.486 110.332 108.800 0.077 0.000 2.199 155 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 155 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 155 G C 0.011 174.966 174.900 0.092 0.000 0.982 155 G CA 0.136 45.277 45.100 0.068 0.000 0.632 155 G HN 0.679 nan 8.290 nan 0.000 0.529 156 K N 2.348 122.835 120.400 0.145 0.000 2.339 156 K HA 0.408 4.728 4.320 -0.000 0.000 0.286 156 K C -1.958 174.741 176.600 0.166 0.000 1.050 156 K CA -1.258 55.105 56.287 0.127 0.000 0.956 156 K CB 1.213 33.783 32.500 0.116 0.000 0.990 156 K HN 0.200 nan 8.250 nan 0.000 0.475 157 P HA 0.008 nan 4.420 nan 0.000 0.272 157 P C -1.186 176.234 177.300 0.201 0.000 1.223 157 P CA -0.202 62.976 63.100 0.130 0.000 0.784 157 P CB 0.518 32.251 31.700 0.055 0.000 0.923 158 W N 3.372 124.699 121.300 0.045 0.000 3.211 158 W HA 0.273 4.933 4.660 -0.000 0.000 0.335 158 W C -0.804 175.743 176.519 0.046 0.000 1.113 158 W CA -0.726 56.643 57.345 0.040 0.000 1.235 158 W CB 1.586 31.151 29.460 0.175 0.000 1.365 158 W HN 0.139 nan 8.180 nan 0.000 0.476 159 K N 0.000 119.924 120.400 -0.793 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 55.831 56.287 -0.761 0.000 0.838 159 K CB 0.000 32.209 32.500 -0.485 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543