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 2ide_1_I DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRRE 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.290 176.300 -0.017 0.000 0.893 10 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 10 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 11 P HA 0.289 nan 4.420 nan 0.000 0.269 11 P C -1.288 175.994 177.300 -0.030 0.000 1.209 11 P CA -0.389 62.695 63.100 -0.026 0.000 0.776 11 P CB 0.465 32.148 31.700 -0.028 0.000 0.876 12 R N 0.857 121.334 120.500 -0.037 0.000 2.664 12 R HA 0.444 4.784 4.340 0.000 0.000 0.260 12 R C -1.172 175.088 176.300 -0.067 0.000 1.062 12 R CA -0.886 55.188 56.100 -0.043 0.000 0.902 12 R CB 0.812 31.096 30.300 -0.026 0.000 1.258 12 R HN 0.355 nan 8.270 nan 0.000 0.465 13 M N 3.929 123.469 119.600 -0.099 0.000 2.193 13 M HA 0.172 4.652 4.480 0.000 0.000 0.342 13 M C -0.620 175.630 176.300 -0.084 0.000 1.413 13 M CA -0.611 54.569 55.300 -0.199 0.000 1.191 13 M CB 0.949 33.375 32.600 -0.290 0.000 1.633 13 M HN 0.559 nan 8.290 nan 0.000 0.458 14 V N 4.858 124.773 119.914 0.001 0.000 2.681 14 V HA -0.132 3.988 4.120 0.000 0.000 0.306 14 V C 0.479 176.691 176.094 0.197 0.000 1.077 14 V CA 0.553 62.915 62.300 0.102 0.000 1.224 14 V CB 0.058 31.954 31.823 0.122 0.000 0.879 14 V HN 0.728 nan 8.190 nan 0.000 0.494 15 D N 4.308 124.769 120.400 0.102 0.000 2.346 15 D HA 0.184 4.825 4.640 0.000 0.000 0.260 15 D C 0.510 176.842 176.300 0.053 0.000 1.252 15 D CA -0.002 54.050 54.000 0.086 0.000 0.895 15 D CB 1.218 42.043 40.800 0.041 0.000 1.097 15 D HN 0.413 nan 8.370 nan 0.000 0.489 16 V N 1.059 120.993 119.914 0.033 0.000 3.159 16 V HA 0.146 4.266 4.120 0.000 0.000 0.333 16 V C 1.557 177.629 176.094 -0.038 0.000 1.424 16 V CA -0.146 62.125 62.300 -0.047 0.000 1.125 16 V CB -0.047 31.666 31.823 -0.183 0.000 1.075 16 V HN 0.386 nan 8.190 nan 0.000 0.482 17 T N 1.419 115.971 114.554 -0.004 0.000 2.699 17 T HA -0.213 4.137 4.350 0.000 0.000 0.268 17 T C 1.428 176.123 174.700 -0.008 0.000 1.036 17 T CA 2.613 64.712 62.100 -0.001 0.000 1.147 17 T CB -0.191 68.683 68.868 0.010 0.000 0.862 17 T HN 0.723 nan 8.240 nan 0.000 0.446 18 E N 0.256 120.451 120.200 -0.008 0.000 2.465 18 E HA 0.106 4.456 4.350 0.000 0.000 0.191 18 E C 0.129 176.722 176.600 -0.012 0.000 1.053 18 E CA -0.019 56.376 56.400 -0.008 0.000 0.869 18 E CB 0.297 29.994 29.700 -0.004 0.000 0.977 18 E HN 0.430 nan 8.360 nan 0.000 0.483 19 K N 2.090 122.477 120.400 -0.022 0.000 2.249 19 K HA 0.204 4.524 4.320 0.000 0.000 0.280 19 K C -2.452 174.134 176.600 -0.023 0.000 1.033 19 K CA -1.793 54.479 56.287 -0.026 0.000 0.946 19 K CB 0.509 32.983 32.500 -0.042 0.000 1.005 19 K HN -0.150 nan 8.250 nan 0.000 0.469 20 P HA -0.078 nan 4.420 nan 0.000 0.267 20 P C -0.723 176.571 177.300 -0.010 0.000 1.200 20 P CA -0.018 63.078 63.100 -0.007 0.000 0.772 20 P CB 0.478 32.178 31.700 -0.000 0.000 0.855 21 E N 1.671 121.869 120.200 -0.003 0.000 2.289 21 E HA 0.302 4.652 4.350 0.000 0.000 0.278 21 E C -0.578 176.033 176.600 0.019 0.000 1.032 21 E CA -0.291 56.109 56.400 -0.000 0.000 0.854 21 E CB 0.411 30.114 29.700 0.006 0.000 1.046 21 E HN 0.527 nan 8.360 nan 0.000 0.409 22 T N 1.205 115.772 114.554 0.022 0.000 2.864 22 T HA 0.331 4.681 4.350 0.000 0.000 0.299 22 T C -0.445 174.309 174.700 0.091 0.000 1.166 22 T CA -0.907 61.230 62.100 0.063 0.000 1.007 22 T CB 0.648 69.547 68.868 0.052 0.000 1.219 22 T HN 0.376 nan 8.240 nan 0.000 0.506 23 F N 2.262 122.213 119.950 0.002 0.000 2.563 23 F HA 0.547 5.074 4.527 0.000 0.000 0.363 23 F C 0.268 176.073 175.800 0.008 0.000 1.123 23 F CA -0.324 57.681 58.000 0.008 0.000 1.307 23 F CB 0.440 39.450 39.000 0.016 0.000 1.115 23 F HN 0.499 nan 8.300 nan 0.000 0.592 24 R N 3.955 123.946 120.500 -0.848 0.000 2.628 24 R HA 0.460 4.800 4.340 0.000 0.000 0.288 24 R C -1.005 174.772 176.300 -0.872 0.000 0.980 24 R CA -0.840 54.860 56.100 -0.667 0.000 0.891 24 R CB 1.608 31.719 30.300 -0.316 0.000 1.188 24 R HN 0.788 nan 8.270 nan 0.000 0.450 25 T N -0.069 114.157 114.554 -0.547 0.000 2.894 25 T HA 0.793 5.143 4.350 0.000 0.000 0.309 25 T C -1.801 172.839 174.700 -0.100 0.000 1.208 25 T CA -0.426 61.503 62.100 -0.285 0.000 1.016 25 T CB 1.669 70.468 68.868 -0.116 0.000 1.192 25 T HN 0.703 nan 8.240 nan 0.000 0.491 26 A N 2.272 125.086 122.820 -0.011 0.000 2.566 26 A HA 0.751 5.071 4.320 0.000 0.000 0.297 26 A C -0.754 176.883 177.584 0.089 0.000 1.059 26 A CA -0.672 51.384 52.037 0.031 0.000 0.691 26 A CB 1.854 20.840 19.000 -0.023 0.000 1.282 26 A HN 0.765 nan 8.150 nan 0.000 0.401 27 T N 0.906 115.546 114.554 0.144 0.000 2.886 27 T HA 0.807 5.157 4.350 0.000 0.000 0.292 27 T C -0.159 174.612 174.700 0.119 0.000 1.012 27 T CA 0.243 62.418 62.100 0.126 0.000 0.982 27 T CB 1.680 70.638 68.868 0.151 0.000 1.018 27 T HN 1.737 nan 8.240 nan 0.000 0.451 28 A N 2.599 125.461 122.820 0.071 0.000 2.530 28 A HA 0.970 5.290 4.320 0.000 0.000 0.288 28 A C -1.104 176.491 177.584 0.019 0.000 1.172 28 A CA -0.974 51.100 52.037 0.062 0.000 0.733 28 A CB 1.615 20.637 19.000 0.038 0.000 1.320 28 A HN 0.898 nan 8.150 nan 0.000 0.419 29 E N -0.750 119.453 120.200 0.004 0.000 2.433 29 E HA 0.793 5.143 4.350 0.000 0.000 0.278 29 E C -0.809 175.720 176.600 -0.118 0.000 0.976 29 E CA -0.883 55.457 56.400 -0.101 0.000 0.793 29 E CB 2.085 31.707 29.700 -0.130 0.000 1.311 29 E HN 1.461 nan 8.360 nan 0.000 0.460 30 A N 1.010 123.653 122.820 -0.295 0.000 2.587 30 A HA 0.764 5.084 4.320 0.000 0.000 0.293 30 A C -1.873 175.444 177.584 -0.446 0.000 1.087 30 A CA -0.789 51.141 52.037 -0.178 0.000 0.692 30 A CB 1.064 20.024 19.000 -0.066 0.000 1.291 30 A HN 0.452 nan 8.150 nan 0.000 0.407 31 F N -0.137 119.828 119.950 0.024 0.000 2.576 31 F HA 0.640 5.167 4.527 0.000 0.000 0.313 31 F C -0.203 175.614 175.800 0.029 0.000 1.078 31 F CA -0.777 57.238 58.000 0.026 0.000 0.921 31 F CB 2.624 41.638 39.000 0.024 0.000 1.232 31 F HN 0.297 nan 8.300 nan 0.000 0.459 32 V N 2.331 122.371 119.914 0.210 0.000 2.407 32 V HA 0.344 4.464 4.120 0.000 0.000 0.291 32 V C -0.573 175.608 176.094 0.145 0.000 1.018 32 V CA -0.888 61.502 62.300 0.150 0.000 0.842 32 V CB 1.372 33.265 31.823 0.116 0.000 0.996 32 V HN 0.559 nan 8.190 nan 0.000 0.426 33 E N 5.070 125.343 120.200 0.122 0.000 2.289 33 E HA 0.464 4.814 4.350 0.000 0.000 0.278 33 E C -0.630 176.018 176.600 0.080 0.000 1.032 33 E CA -0.133 56.321 56.400 0.090 0.000 0.854 33 E CB 1.780 31.518 29.700 0.063 0.000 1.046 33 E HN 0.497 nan 8.360 nan 0.000 0.409 34 L N 1.674 122.935 121.223 0.064 0.000 2.334 34 L HA 0.413 4.753 4.340 0.000 0.000 0.272 34 L C 0.932 177.824 176.870 0.036 0.000 1.020 34 L CA -0.895 53.975 54.840 0.050 0.000 0.812 34 L CB 1.502 43.586 42.059 0.043 0.000 1.264 34 L HN 0.500 nan 8.230 nan 0.000 0.439 35 T N -3.508 111.063 114.554 0.029 0.000 2.881 35 T HA 0.155 4.505 4.350 0.000 0.000 0.278 35 T C 0.813 175.522 174.700 0.015 0.000 0.982 35 T CA -0.650 61.463 62.100 0.021 0.000 0.989 35 T CB 1.714 70.593 68.868 0.017 0.000 1.058 35 T HN 0.747 nan 8.240 nan 0.000 0.529 36 E N 0.367 120.574 120.200 0.011 0.000 2.085 36 E HA -0.233 4.117 4.350 0.000 0.000 0.194 36 E C 1.849 178.452 176.600 0.005 0.000 0.994 36 E CA 1.625 58.031 56.400 0.008 0.000 0.801 36 E CB -0.068 29.636 29.700 0.007 0.000 0.743 36 E HN 0.796 nan 8.360 nan 0.000 0.453 37 E N -0.070 120.132 120.200 0.003 0.000 2.077 37 E HA -0.180 4.170 4.350 0.000 0.000 0.193 37 E C 2.043 178.640 176.600 -0.005 0.000 0.989 37 E CA 0.856 57.254 56.400 -0.002 0.000 0.800 37 E CB -0.122 29.575 29.700 -0.005 0.000 0.746 37 E HN 0.347 nan 8.360 nan 0.000 0.452 38 A N 1.264 124.082 122.820 -0.004 0.000 1.930 38 A HA -0.146 4.174 4.320 0.000 0.000 0.217 38 A C 2.156 179.740 177.584 -0.001 0.000 1.175 38 A CA 0.882 52.914 52.037 -0.008 0.000 0.627 38 A CB -0.446 18.551 19.000 -0.005 0.000 0.815 38 A HN 0.208 nan 8.150 nan 0.000 0.443 39 L N -0.242 120.985 121.223 0.007 0.000 2.017 39 L HA -0.093 4.247 4.340 0.000 0.000 0.208 39 L C 2.570 179.443 176.870 0.005 0.000 1.073 39 L CA 2.595 57.441 54.840 0.010 0.000 0.745 39 L CB -0.886 41.181 42.059 0.014 0.000 0.894 39 L HN 0.329 nan 8.230 nan 0.000 0.432 40 S N -0.867 114.835 115.700 0.003 0.000 2.368 40 S HA -0.177 4.293 4.470 0.000 0.000 0.225 40 S C 2.148 176.747 174.600 -0.002 0.000 1.030 40 S CA 1.276 59.477 58.200 0.001 0.000 0.999 40 S CB -0.487 62.713 63.200 -0.000 0.000 0.844 40 S HN 0.667 nan 8.310 nan 0.000 0.459 41 A N 1.554 124.371 122.820 -0.005 0.000 1.902 41 A HA 0.014 4.334 4.320 0.000 0.000 0.217 41 A C 2.261 179.841 177.584 -0.007 0.000 1.181 41 A CA 1.445 53.476 52.037 -0.009 0.000 0.623 41 A CB -0.918 18.072 19.000 -0.016 0.000 0.818 41 A HN 0.578 nan 8.150 nan 0.000 0.443 42 L N -0.515 120.706 121.223 -0.004 0.000 2.012 42 L HA -0.227 4.113 4.340 0.000 0.000 0.210 42 L C 2.506 179.377 176.870 0.001 0.000 1.073 42 L CA 2.136 56.975 54.840 -0.001 0.000 0.748 42 L CB -0.461 41.601 42.059 0.004 0.000 0.891 42 L HN 0.523 nan 8.230 nan 0.000 0.431 43 E N -0.420 119.782 120.200 0.002 0.000 2.265 43 E HA -0.232 4.118 4.350 0.000 0.000 0.196 43 E C 1.676 178.276 176.600 0.001 0.000 0.996 43 E CA 0.908 57.309 56.400 0.003 0.000 0.832 43 E CB 0.137 29.839 29.700 0.004 0.000 0.756 43 E HN 0.461 nan 8.360 nan 0.000 0.491 44 K N -0.980 119.419 120.400 -0.001 0.000 2.404 44 K HA 0.102 4.422 4.320 0.000 0.000 0.194 44 K C 0.851 177.450 176.600 -0.003 0.000 1.023 44 K CA 0.457 56.743 56.287 -0.002 0.000 1.094 44 K CB 0.994 33.492 32.500 -0.003 0.000 0.841 44 K HN 0.193 nan 8.250 nan 0.000 0.523 45 G N 0.415 109.213 108.800 -0.003 0.000 2.163 45 G HA2 -0.108 3.852 3.960 0.000 0.000 0.213 45 G HA3 -0.108 3.852 3.960 0.000 0.000 0.213 45 G C 0.371 175.268 174.900 -0.006 0.000 0.991 45 G CA -0.282 44.816 45.100 -0.003 0.000 0.653 45 G HN 0.672 nan 8.290 nan 0.000 0.518 46 G N -2.249 106.546 108.800 -0.008 0.000 2.362 46 G HA2 0.305 4.265 3.960 0.000 0.000 0.517 46 G HA3 0.305 4.265 3.960 0.000 0.000 0.517 46 G C 0.674 175.565 174.900 -0.016 0.000 1.256 46 G CA 1.058 46.151 45.100 -0.013 0.000 1.027 46 G HN 1.763 nan 8.290 nan 0.000 0.491 47 V N -2.606 117.295 119.914 -0.022 0.000 3.483 47 V HA 0.653 4.773 4.120 0.000 0.000 0.301 47 V C 1.590 177.673 176.094 -0.019 0.000 1.389 47 V CA 1.534 63.820 62.300 -0.024 0.000 1.101 47 V CB -0.053 31.749 31.823 -0.035 0.000 0.971 47 V HN 3.001 nan 8.190 nan 0.000 0.434 48 G N 0.954 109.745 108.800 -0.015 0.000 2.205 48 G HA2 -0.197 3.763 3.960 0.000 0.000 0.180 48 G HA3 -0.197 3.763 3.960 0.000 0.000 0.180 48 G C 0.643 175.536 174.900 -0.011 0.000 1.004 48 G CA 0.215 45.307 45.100 -0.012 0.000 0.670 48 G HN 0.485 nan 8.290 nan 0.000 0.496 49 K N 0.398 120.790 120.400 -0.014 0.000 2.361 49 K HA 0.498 4.818 4.320 0.000 0.000 0.194 49 K C 1.165 177.760 176.600 -0.008 0.000 1.032 49 K CA 0.670 56.950 56.287 -0.011 0.000 1.048 49 K CB 0.858 33.349 32.500 -0.015 0.000 0.842 49 K HN 1.274 nan 8.250 nan 0.000 0.526 50 G N 1.389 110.184 108.800 -0.008 0.000 2.354 50 G HA2 -0.169 3.791 3.960 0.000 0.000 0.582 50 G HA3 -0.169 3.791 3.960 0.000 0.000 0.582 50 G C -1.855 173.042 174.900 -0.005 0.000 1.316 50 G CA -0.969 44.128 45.100 -0.005 0.000 0.995 50 G HN 0.090 nan 8.290 nan 0.000 0.573 51 D N 0.865 121.264 120.400 -0.003 0.000 2.363 51 D HA 0.272 4.912 4.640 0.000 0.000 0.263 51 D C -0.743 175.556 176.300 -0.001 0.000 1.258 51 D CA -1.157 52.842 54.000 -0.002 0.000 0.907 51 D CB 1.358 42.158 40.800 -0.001 0.000 1.107 51 D HN -0.009 nan 8.370 nan 0.000 0.495 52 P HA -0.147 nan 4.420 nan 0.000 0.215 52 P C 1.650 178.952 177.300 0.004 0.000 1.157 52 P CA 1.049 64.149 63.100 -0.000 0.000 0.874 52 P CB 0.224 31.923 31.700 -0.002 0.000 0.790 53 L N -1.631 119.594 121.223 0.004 0.000 2.109 53 L HA -0.105 4.235 4.340 0.000 0.000 0.207 53 L C 2.370 179.241 176.870 0.001 0.000 1.086 53 L CA 1.154 55.996 54.840 0.003 0.000 0.760 53 L CB -1.198 40.863 42.059 0.002 0.000 0.910 53 L HN -0.123 nan 8.230 nan 0.000 0.437 54 V N -0.282 119.632 119.914 0.001 0.000 2.295 54 V HA -0.227 3.893 4.120 0.000 0.000 0.246 54 V C 2.505 178.600 176.094 0.002 0.000 1.049 54 V CA 1.523 63.824 62.300 0.001 0.000 1.024 54 V CB -0.260 31.564 31.823 0.001 0.000 0.648 54 V HN 0.185 nan 8.190 nan 0.000 0.447 55 V N 0.377 120.293 119.914 0.003 0.000 2.407 55 V HA -0.246 3.874 4.120 0.000 0.000 0.248 55 V C 2.676 178.774 176.094 0.006 0.000 1.055 55 V CA 1.982 64.285 62.300 0.004 0.000 1.049 55 V CB -1.150 30.676 31.823 0.005 0.000 0.662 55 V HN 0.558 nan 8.190 nan 0.000 0.455 56 A N -0.889 121.935 122.820 0.007 0.000 1.930 56 A HA -0.239 4.081 4.320 0.000 0.000 0.217 56 A C 2.261 179.847 177.584 0.003 0.000 1.175 56 A CA 1.695 53.737 52.037 0.009 0.000 0.627 56 A CB -0.482 18.525 19.000 0.011 0.000 0.815 56 A HN 0.498 nan 8.150 nan 0.000 0.443 57 Q N -0.604 119.195 119.800 -0.000 0.000 2.084 57 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 57 Q C 1.986 177.986 176.000 -0.001 0.000 0.978 57 Q CA 1.641 57.442 55.803 -0.003 0.000 0.844 57 Q CB -0.280 28.456 28.738 -0.004 0.000 0.898 57 Q HN 0.518 nan 8.270 nan 0.000 0.426 58 L N 0.719 121.943 121.223 0.001 0.000 2.093 58 L HA -0.025 4.315 4.340 0.000 0.000 0.208 58 L C 2.304 179.176 176.870 0.003 0.000 1.085 58 L CA 1.842 56.684 54.840 0.002 0.000 0.755 58 L CB -0.792 41.269 42.059 0.003 0.000 0.904 58 L HN 0.196 nan 8.230 nan 0.000 0.435 59 A N -0.711 122.112 122.820 0.004 0.000 1.940 59 A HA -0.113 4.207 4.320 0.000 0.000 0.219 59 A C 2.330 179.916 177.584 0.003 0.000 1.176 59 A CA 1.598 53.638 52.037 0.006 0.000 0.631 59 A CB -1.460 17.545 19.000 0.010 0.000 0.814 59 A HN 0.493 nan 8.150 nan 0.000 0.446 60 G N -0.094 108.707 108.800 0.001 0.000 2.402 60 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 60 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 60 G C 1.521 176.420 174.900 -0.001 0.000 1.162 60 G CA 1.052 46.150 45.100 -0.002 0.000 0.777 60 G HN 0.480 nan 8.290 nan 0.000 0.539 61 I N 0.278 120.848 120.570 0.000 0.000 2.226 61 I HA -0.126 4.044 4.170 0.000 0.000 0.245 61 I C 2.688 178.806 176.117 0.002 0.000 1.100 61 I CA 0.699 62.000 61.300 0.002 0.000 1.374 61 I CB -0.182 37.820 38.000 0.003 0.000 1.057 61 I HN 0.134 nan 8.210 nan 0.000 0.413 62 L N 0.431 121.656 121.223 0.002 0.000 2.056 62 L HA -0.170 4.170 4.340 0.000 0.000 0.207 62 L C 2.845 179.715 176.870 0.001 0.000 1.078 62 L CA 1.250 56.091 54.840 0.002 0.000 0.749 62 L CB -0.680 41.381 42.059 0.003 0.000 0.901 62 L HN 0.219 nan 8.230 nan 0.000 0.433 63 A N 0.083 122.903 122.820 0.001 0.000 1.933 63 A HA -0.191 4.129 4.320 0.000 0.000 0.218 63 A C 2.554 180.137 177.584 -0.002 0.000 1.175 63 A CA 1.693 53.730 52.037 -0.001 0.000 0.628 63 A CB -0.722 18.277 19.000 -0.001 0.000 0.814 63 A HN 0.399 nan 8.150 nan 0.000 0.444 64 A N -0.035 122.784 122.820 -0.002 0.000 1.917 64 A HA -0.219 4.101 4.320 0.000 0.000 0.219 64 A C 2.098 179.681 177.584 -0.002 0.000 1.182 64 A CA 1.925 53.960 52.037 -0.003 0.000 0.633 64 A CB -0.459 18.540 19.000 -0.001 0.000 0.819 64 A HN 0.554 nan 8.150 nan 0.000 0.448 65 K N -0.561 119.839 120.400 0.000 0.000 2.288 65 K HA -0.048 4.272 4.320 0.000 0.000 0.201 65 K C 1.393 177.993 176.600 0.000 0.000 1.048 65 K CA 1.217 57.505 56.287 0.001 0.000 0.956 65 K CB -0.059 32.442 32.500 0.002 0.000 0.746 65 K HN 0.415 nan 8.250 nan 0.000 0.461 66 K N 0.084 120.484 120.400 -0.001 0.000 2.404 66 K HA 0.069 4.389 4.320 0.000 0.000 0.194 66 K C 1.455 178.052 176.600 -0.005 0.000 1.023 66 K CA 0.203 56.489 56.287 -0.002 0.000 1.094 66 K CB 0.437 32.935 32.500 -0.002 0.000 0.841 66 K HN 0.012 nan 8.250 nan 0.000 0.523 67 T N 1.577 116.128 114.554 -0.005 0.000 2.624 67 T HA -0.270 4.080 4.350 0.000 0.000 0.268 67 T C 2.018 176.713 174.700 -0.009 0.000 1.041 67 T CA 1.904 64.000 62.100 -0.007 0.000 1.159 67 T CB -0.250 68.615 68.868 -0.006 0.000 0.863 67 T HN 0.377 nan 8.240 nan 0.000 0.434 68 A N 0.998 123.815 122.820 -0.006 0.000 2.070 68 A HA -0.123 4.197 4.320 0.000 0.000 0.220 68 A C 2.032 179.606 177.584 -0.017 0.000 1.159 68 A CA 1.919 53.949 52.037 -0.010 0.000 0.656 68 A CB -0.629 18.369 19.000 -0.003 0.000 0.800 68 A HN 0.522 nan 8.150 nan 0.000 0.453 69 D N -0.970 119.423 120.400 -0.012 0.000 2.317 69 D HA 0.040 4.680 4.640 0.000 0.000 0.211 69 D C 1.628 177.919 176.300 -0.015 0.000 0.966 69 D CA 0.668 54.660 54.000 -0.013 0.000 0.876 69 D CB 0.004 40.798 40.800 -0.009 0.000 0.927 69 D HN 0.456 nan 8.370 nan 0.000 0.519 70 L N -0.341 120.873 121.223 -0.015 0.000 2.388 70 L HA 0.202 4.542 4.340 0.000 0.000 0.209 70 L C 0.245 177.103 176.870 -0.020 0.000 1.061 70 L CA 0.035 54.866 54.840 -0.016 0.000 0.834 70 L CB 0.450 42.502 42.059 -0.013 0.000 1.029 70 L HN -0.027 nan 8.230 nan 0.000 0.473 71 I N 1.051 121.607 120.570 -0.022 0.000 2.306 71 I HA 0.201 4.371 4.170 0.000 0.000 0.288 71 I C -1.451 174.644 176.117 -0.037 0.000 1.036 71 I CA -2.274 59.010 61.300 -0.027 0.000 1.221 71 I CB 0.516 38.501 38.000 -0.025 0.000 1.385 71 I HN -0.205 nan 8.210 nan 0.000 0.472 72 P HA -0.192 nan 4.420 nan 0.000 0.219 72 P C 1.398 178.657 177.300 -0.069 0.000 1.161 72 P CA 1.709 64.781 63.100 -0.047 0.000 0.909 72 P CB 0.265 31.941 31.700 -0.040 0.000 0.793 73 L N -2.441 118.736 121.223 -0.077 0.000 2.629 73 L HA 0.136 4.476 4.340 0.000 0.000 0.230 73 L C 1.011 177.781 176.870 -0.167 0.000 1.151 73 L CA -0.551 54.217 54.840 -0.119 0.000 0.924 73 L CB -0.537 41.467 42.059 -0.092 0.000 1.137 73 L HN 0.062 nan 8.230 nan 0.000 0.457 74 C N 0.677 119.912 119.300 -0.108 0.000 2.644 74 C HA 0.186 4.646 4.460 0.000 0.000 0.417 74 C C 0.738 175.666 174.990 -0.105 0.000 1.304 74 C CA -0.344 58.636 59.018 -0.064 0.000 2.035 74 C CB -0.345 27.383 27.740 -0.020 0.000 2.673 74 C HN 0.369 nan 8.230 nan 0.000 0.602 75 H N 5.302 124.357 119.070 -0.026 0.000 2.646 75 H HA 0.349 4.905 4.556 0.000 0.000 0.325 75 H C -1.868 173.447 175.328 -0.021 0.000 1.075 75 H CA -0.765 55.270 56.048 -0.022 0.000 1.421 75 H CB 0.414 30.161 29.762 -0.024 0.000 1.461 75 H HN 0.587 nan 8.280 nan 0.000 0.525 76 P HA 0.142 nan 4.420 nan 0.000 0.276 76 P C -0.831 176.499 177.300 0.051 0.000 1.235 76 P CA -0.046 63.082 63.100 0.046 0.000 0.772 76 P CB 1.120 32.834 31.700 0.024 0.000 0.871 77 L N 4.604 125.845 121.223 0.030 0.000 2.409 77 L HA 0.521 4.861 4.340 0.000 0.000 0.262 77 L C -2.175 174.700 176.870 0.008 0.000 0.992 77 L CA -2.213 52.636 54.840 0.016 0.000 0.817 77 L CB 2.572 44.633 42.059 0.004 0.000 1.350 77 L HN 0.272 nan 8.230 nan 0.000 0.411 78 P HA 0.363 nan 4.420 nan 0.000 0.279 78 P C -1.378 175.924 177.300 0.004 0.000 1.239 78 P CA -0.304 62.800 63.100 0.007 0.000 0.789 78 P CB 1.221 32.927 31.700 0.010 0.000 0.933 79 L N 1.921 123.148 121.223 0.007 0.000 2.329 79 L HA 0.360 4.700 4.340 0.000 0.000 0.279 79 L C 1.648 178.528 176.870 0.017 0.000 1.014 79 L CA -0.459 54.384 54.840 0.006 0.000 0.814 79 L CB 1.993 44.054 42.059 0.003 0.000 1.257 79 L HN 0.466 nan 8.230 nan 0.000 0.424 80 T N -2.403 112.167 114.554 0.027 0.000 3.015 80 T HA 0.278 4.628 4.350 0.000 0.000 0.250 80 T C 0.611 175.338 174.700 0.046 0.000 1.057 80 T CA 0.238 62.363 62.100 0.043 0.000 1.066 80 T CB 0.500 69.409 68.868 0.068 0.000 0.959 80 T HN 0.672 nan 8.240 nan 0.000 0.488 81 G N 0.184 109.010 108.800 0.043 0.000 2.746 81 G HA2 0.562 4.522 3.960 0.000 0.000 0.297 81 G HA3 0.562 4.522 3.960 0.000 0.000 0.297 81 G C -1.981 172.937 174.900 0.030 0.000 1.426 81 G CA -0.580 44.546 45.100 0.043 0.000 0.989 81 G HN 0.265 nan 8.290 nan 0.000 0.520 82 V N 1.583 121.512 119.914 0.025 0.000 2.610 82 V HA 0.545 4.665 4.120 0.000 0.000 0.298 82 V C -0.666 175.438 176.094 0.017 0.000 1.067 82 V CA -0.807 61.504 62.300 0.018 0.000 0.894 82 V CB 1.609 33.439 31.823 0.011 0.000 1.015 82 V HN 1.047 nan 8.190 nan 0.000 0.432 83 E N 4.296 124.506 120.200 0.017 0.000 2.248 83 E HA 0.864 5.214 4.350 0.000 0.000 0.267 83 E C -1.807 174.797 176.600 0.006 0.000 0.877 83 E CA -0.892 55.516 56.400 0.013 0.000 0.759 83 E CB 2.754 32.464 29.700 0.018 0.000 1.182 83 E HN 0.286 nan 8.360 nan 0.000 0.418 84 V N 2.821 122.735 119.914 0.001 0.000 2.638 84 V HA 0.508 4.628 4.120 0.000 0.000 0.306 84 V C -0.478 175.610 176.094 -0.011 0.000 1.052 84 V CA -0.808 61.487 62.300 -0.007 0.000 0.885 84 V CB 1.795 33.613 31.823 -0.008 0.000 0.999 84 V HN 0.679 nan 8.190 nan 0.000 0.424 85 R N 2.862 123.351 120.500 -0.020 0.000 2.534 85 R HA 0.812 5.152 4.340 0.000 0.000 0.301 85 R C -1.612 174.668 176.300 -0.034 0.000 0.961 85 R CA -0.713 55.374 56.100 -0.021 0.000 0.871 85 R CB 2.535 32.823 30.300 -0.020 0.000 1.170 85 R HN 0.489 nan 8.270 nan 0.000 0.446 86 V N 3.343 123.241 119.914 -0.026 0.000 2.443 86 V HA 0.269 4.389 4.120 0.000 0.000 0.293 86 V C -0.362 175.721 176.094 -0.019 0.000 1.021 86 V CA -0.709 61.573 62.300 -0.030 0.000 0.848 86 V CB 1.565 33.377 31.823 -0.019 0.000 0.998 86 V HN 0.842 nan 8.190 nan 0.000 0.424 87 E N 5.271 125.458 120.200 -0.021 0.000 2.288 87 E HA 0.648 4.998 4.350 0.000 0.000 0.268 87 E C -1.424 175.183 176.600 0.012 0.000 0.885 87 E CA -0.924 55.474 56.400 -0.003 0.000 0.767 87 E CB 3.042 32.742 29.700 -0.000 0.000 1.220 87 E HN 0.496 nan 8.360 nan 0.000 0.427 88 L N 3.888 125.123 121.223 0.020 0.000 2.275 88 L HA 0.360 4.700 4.340 0.000 0.000 0.288 88 L C -1.042 175.852 176.870 0.040 0.000 1.046 88 L CA -0.868 53.990 54.840 0.031 0.000 0.805 88 L CB 0.682 42.756 42.059 0.024 0.000 1.193 88 L HN 0.705 nan 8.230 nan 0.000 0.426 89 L N 6.376 127.634 121.223 0.058 0.000 2.417 89 L HA 0.227 4.567 4.340 0.000 0.000 0.258 89 L C 1.291 178.191 176.870 0.049 0.000 1.088 89 L CA -0.276 54.600 54.840 0.061 0.000 0.975 89 L CB 0.976 43.091 42.059 0.094 0.000 1.341 89 L HN 0.745 nan 8.230 nan 0.000 0.431 90 K N 2.144 122.565 120.400 0.035 0.000 2.015 90 K HA -0.278 4.042 4.320 0.000 0.000 0.216 90 K C 1.936 178.552 176.600 0.025 0.000 1.052 90 K CA 2.196 58.500 56.287 0.028 0.000 0.937 90 K CB 0.092 32.605 32.500 0.021 0.000 0.719 90 K HN 0.666 nan 8.250 nan 0.000 0.446 91 A N 0.920 123.754 122.820 0.023 0.000 1.972 91 A HA -0.174 4.146 4.320 0.000 0.000 0.219 91 A C 1.642 179.237 177.584 0.018 0.000 1.169 91 A CA 1.729 53.776 52.037 0.018 0.000 0.635 91 A CB -0.358 18.651 19.000 0.015 0.000 0.810 91 A HN 0.530 nan 8.150 nan 0.000 0.446 92 E N -0.822 119.393 120.200 0.026 0.000 2.481 92 E HA 0.027 4.377 4.350 0.000 0.000 0.195 92 E C -0.313 176.304 176.600 0.029 0.000 1.047 92 E CA 0.032 56.446 56.400 0.024 0.000 0.867 92 E CB -0.031 29.689 29.700 0.033 0.000 0.858 92 E HN 0.505 nan 8.360 nan 0.000 0.513 93 K N 0.633 121.054 120.400 0.034 0.000 3.150 93 K HA -0.222 4.098 4.320 0.000 0.000 0.267 93 K C -0.295 176.338 176.600 0.055 0.000 1.028 93 K CA 0.392 56.701 56.287 0.037 0.000 0.753 93 K CB -1.025 31.491 32.500 0.027 0.000 1.288 93 K HN 0.059 nan 8.250 nan 0.000 0.473 94 R N -0.017 120.528 120.500 0.075 0.000 2.651 94 R HA 0.467 4.807 4.340 0.000 0.000 0.278 94 R C -1.327 175.051 176.300 0.129 0.000 1.010 94 R CA -0.800 55.373 56.100 0.121 0.000 0.896 94 R CB 1.900 32.295 30.300 0.158 0.000 1.211 94 R HN -0.004 nan 8.270 nan 0.000 0.456 95 V N 4.200 124.192 119.914 0.129 0.000 2.398 95 V HA 0.494 4.614 4.120 0.000 0.000 0.286 95 V C -0.117 176.007 176.094 0.051 0.000 1.026 95 V CA -0.604 61.741 62.300 0.076 0.000 0.868 95 V CB 1.447 33.299 31.823 0.048 0.000 0.982 95 V HN 0.670 nan 8.190 nan 0.000 0.443 96 R N 4.741 125.226 120.500 -0.025 0.000 2.460 96 R HA 0.752 5.092 4.340 0.000 0.000 0.303 96 R C -1.403 174.757 176.300 -0.233 0.000 0.968 96 R CA -0.563 55.380 56.100 -0.261 0.000 0.889 96 R CB 1.280 31.461 30.300 -0.198 0.000 1.123 96 R HN 0.683 nan 8.270 nan 0.000 0.455 97 I N 2.534 122.908 120.570 -0.327 0.000 2.465 97 I HA 0.339 4.509 4.170 0.000 0.000 0.291 97 I C -0.536 175.463 176.117 -0.197 0.000 1.014 97 I CA -0.542 60.644 61.300 -0.190 0.000 1.093 97 I CB 2.114 40.034 38.000 -0.133 0.000 1.267 97 I HN 0.646 nan 8.210 nan 0.000 0.431 98 E N 4.943 125.074 120.200 -0.114 0.000 2.293 98 E HA 0.850 5.200 4.350 0.000 0.000 0.270 98 E C -1.762 174.815 176.600 -0.038 0.000 0.879 98 E CA -0.862 55.492 56.400 -0.076 0.000 0.756 98 E CB 2.283 31.949 29.700 -0.056 0.000 1.208 98 E HN 0.701 nan 8.360 nan 0.000 0.428 99 A N 2.567 125.377 122.820 -0.017 0.000 2.455 99 A HA 0.644 4.964 4.320 0.000 0.000 0.300 99 A C -1.105 176.490 177.584 0.018 0.000 1.040 99 A CA -0.584 51.452 52.037 -0.002 0.000 0.697 99 A CB 2.198 21.194 19.000 -0.007 0.000 1.265 99 A HN 0.473 nan 8.150 nan 0.000 0.407 100 T N 1.382 115.950 114.554 0.024 0.000 2.848 100 T HA 0.613 4.963 4.350 0.000 0.000 0.285 100 T C -0.827 173.891 174.700 0.030 0.000 0.995 100 T CA -0.355 61.769 62.100 0.041 0.000 0.970 100 T CB 1.422 70.323 68.868 0.054 0.000 0.976 100 T HN 0.638 nan 8.240 nan 0.000 0.441 101 V N 3.684 123.610 119.914 0.020 0.000 2.680 101 V HA 0.626 4.746 4.120 0.000 0.000 0.309 101 V C -0.420 175.660 176.094 -0.023 0.000 1.052 101 V CA -0.936 61.364 62.300 0.001 0.000 0.908 101 V CB 2.164 33.980 31.823 -0.012 0.000 1.001 101 V HN 0.752 nan 8.190 nan 0.000 0.431 102 K N 1.460 121.848 120.400 -0.019 0.000 2.435 102 K HA 0.875 5.195 4.320 0.000 0.000 0.251 102 K C -0.801 175.769 176.600 -0.050 0.000 0.954 102 K CA -0.667 55.585 56.287 -0.060 0.000 0.820 102 K CB 2.490 35.040 32.500 0.083 0.000 1.292 102 K HN 0.765 nan 8.250 nan 0.000 0.436 103 T N 0.207 114.693 114.554 -0.113 0.000 2.663 103 T HA 0.284 4.634 4.350 0.000 0.000 0.305 103 T C -2.020 172.655 174.700 -0.042 0.000 1.660 103 T CA -0.838 61.237 62.100 -0.041 0.000 0.976 103 T CB 1.116 69.955 68.868 -0.048 0.000 1.705 103 T HN 0.486 nan 8.240 nan 0.000 0.494 104 K N 1.278 121.686 120.400 0.013 0.000 2.559 104 K HA 0.788 5.108 4.320 0.000 0.000 0.249 104 K C -0.720 175.879 176.600 -0.001 0.000 0.958 104 K CA -0.651 55.659 56.287 0.039 0.000 0.901 104 K CB 1.578 34.129 32.500 0.084 0.000 1.124 104 K HN 0.756 nan 8.250 nan 0.000 0.437 105 A N 2.166 124.969 122.820 -0.029 0.000 2.524 105 A HA 0.396 4.716 4.320 0.000 0.000 0.303 105 A C -0.629 176.919 177.584 -0.060 0.000 1.195 105 A CA -0.676 51.335 52.037 -0.044 0.000 0.651 105 A CB 0.709 19.674 19.000 -0.060 0.000 1.323 105 A HN 0.567 nan 8.150 nan 0.000 0.479 106 E N 0.062 120.210 120.200 -0.086 0.000 2.479 106 E HA 0.208 4.558 4.350 0.000 0.000 0.193 106 E C 0.240 176.748 176.600 -0.154 0.000 1.049 106 E CA 1.009 57.347 56.400 -0.104 0.000 0.870 106 E CB 0.468 30.105 29.700 -0.105 0.000 0.944 106 E HN 0.734 nan 8.360 nan 0.000 0.492 107 T N -3.212 111.237 114.554 -0.174 0.000 2.864 107 T HA 0.674 5.024 4.350 0.000 0.000 0.299 107 T C 0.495 175.115 174.700 -0.134 0.000 1.166 107 T CA -0.782 61.204 62.100 -0.191 0.000 1.007 107 T CB 1.567 70.235 68.868 -0.334 0.000 1.219 107 T HN -0.005 nan 8.240 nan 0.000 0.506 108 G N -0.488 108.244 108.800 -0.113 0.000 2.616 108 G HA2 0.485 4.445 3.960 0.000 0.000 0.268 108 G HA3 0.485 4.445 3.960 0.000 0.000 0.268 108 G C 0.539 175.386 174.900 -0.087 0.000 1.213 108 G CA -0.281 44.755 45.100 -0.107 0.000 0.926 108 G HN 1.587 nan 8.290 nan 0.000 0.523 109 V N -2.045 117.813 119.914 -0.093 0.000 2.940 109 V HA 0.328 4.448 4.120 0.000 0.000 0.366 109 V C 1.070 177.131 176.094 -0.055 0.000 1.353 109 V CA -0.154 62.105 62.300 -0.068 0.000 1.232 109 V CB -0.011 31.767 31.823 -0.076 0.000 1.278 109 V HN 0.563 nan 8.190 nan 0.000 0.546 110 E N 0.664 120.826 120.200 -0.063 0.000 2.077 110 E HA -0.113 4.238 4.350 0.000 0.000 0.193 110 E C 1.993 178.568 176.600 -0.041 0.000 0.989 110 E CA 1.794 58.159 56.400 -0.058 0.000 0.800 110 E CB -0.255 29.390 29.700 -0.092 0.000 0.746 110 E HN 0.427 nan 8.360 nan 0.000 0.452 111 M N 0.383 119.960 119.600 -0.038 0.000 2.159 111 M HA -0.124 4.356 4.480 0.000 0.000 0.263 111 M C 1.842 178.131 176.300 -0.019 0.000 1.063 111 M CA 1.433 56.717 55.300 -0.027 0.000 1.110 111 M CB -0.759 31.829 32.600 -0.020 0.000 1.374 111 M HN 0.014 nan 8.290 nan 0.000 0.411 112 E N 0.483 120.672 120.200 -0.018 0.000 2.077 112 E HA -0.062 4.288 4.350 0.000 0.000 0.193 112 E C 2.145 178.739 176.600 -0.010 0.000 0.989 112 E CA 1.678 58.069 56.400 -0.013 0.000 0.800 112 E CB -0.365 29.325 29.700 -0.015 0.000 0.746 112 E HN 0.504 nan 8.360 nan 0.000 0.452 113 A N 0.420 123.234 122.820 -0.010 0.000 1.873 113 A HA -0.149 4.171 4.320 0.000 0.000 0.215 113 A C 2.086 179.668 177.584 -0.002 0.000 1.186 113 A CA 1.314 53.351 52.037 -0.001 0.000 0.616 113 A CB -0.315 18.691 19.000 0.010 0.000 0.823 113 A HN 0.121 nan 8.150 nan 0.000 0.442 114 M N -0.308 119.289 119.600 -0.006 0.000 2.117 114 M HA -0.107 4.373 4.480 0.000 0.000 0.262 114 M C 2.211 178.506 176.300 -0.008 0.000 1.065 114 M CA 2.041 57.338 55.300 -0.006 0.000 1.114 114 M CB -1.853 30.739 32.600 -0.013 0.000 1.361 114 M HN 0.438 nan 8.290 nan 0.000 0.408 115 T N 1.168 115.716 114.554 -0.011 0.000 2.746 115 T HA -0.048 4.302 4.350 0.000 0.000 0.267 115 T C 1.928 176.623 174.700 -0.008 0.000 1.039 115 T CA 1.562 63.656 62.100 -0.010 0.000 1.142 115 T CB -0.352 68.510 68.868 -0.010 0.000 0.866 115 T HN 0.478 nan 8.240 nan 0.000 0.444 116 A N 0.741 123.556 122.820 -0.008 0.000 1.892 116 A HA -0.176 4.144 4.320 0.000 0.000 0.218 116 A C 2.721 180.298 177.584 -0.012 0.000 1.188 116 A CA 1.777 53.809 52.037 -0.008 0.000 0.631 116 A CB -1.400 17.596 19.000 -0.007 0.000 0.822 116 A HN 0.634 nan 8.150 nan 0.000 0.447 117 C N -1.251 118.040 119.300 -0.016 0.000 2.432 117 C HA 0.076 4.536 4.460 0.000 0.000 0.277 117 C C 3.355 178.333 174.990 -0.020 0.000 1.249 117 C CA 0.772 59.774 59.018 -0.027 0.000 1.725 117 C CB -1.382 26.337 27.740 -0.034 0.000 2.028 117 C HN 0.713 nan 8.230 nan 0.000 0.477 118 A N 0.258 123.071 122.820 -0.011 0.000 1.877 118 A HA -0.115 4.205 4.320 0.000 0.000 0.216 118 A C 2.259 179.841 177.584 -0.004 0.000 1.186 118 A CA 2.252 54.285 52.037 -0.007 0.000 0.620 118 A CB -0.759 18.235 19.000 -0.008 0.000 0.822 118 A HN 0.377 nan 8.150 nan 0.000 0.443 119 V N -0.239 119.673 119.914 -0.003 0.000 2.515 119 V HA -0.179 3.941 4.120 0.000 0.000 0.250 119 V C 2.995 179.095 176.094 0.010 0.000 1.058 119 V CA 1.673 63.975 62.300 0.003 0.000 1.064 119 V CB -1.154 30.670 31.823 0.002 0.000 0.675 119 V HN 0.614 nan 8.190 nan 0.000 0.461 120 A N 0.232 123.053 122.820 0.003 0.000 1.902 120 A HA -0.106 4.214 4.320 0.000 0.000 0.217 120 A C 2.437 180.029 177.584 0.015 0.000 1.181 120 A CA 2.027 54.066 52.037 0.004 0.000 0.623 120 A CB -0.730 18.263 19.000 -0.011 0.000 0.818 120 A HN 0.548 nan 8.150 nan 0.000 0.443 121 A N -0.323 122.504 122.820 0.012 0.000 1.902 121 A HA -0.027 4.293 4.320 0.000 0.000 0.217 121 A C 2.150 179.773 177.584 0.065 0.000 1.181 121 A CA 1.457 53.513 52.037 0.031 0.000 0.623 121 A CB -0.607 18.404 19.000 0.020 0.000 0.818 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 L N -0.658 120.593 121.223 0.046 0.000 2.131 122 L HA -0.160 4.180 4.340 0.000 0.000 0.210 122 L C 2.701 179.645 176.870 0.122 0.000 1.092 122 L CA 1.688 56.569 54.840 0.068 0.000 0.759 122 L CB -0.622 41.452 42.059 0.026 0.000 0.903 122 L HN 0.354 nan 8.230 nan 0.000 0.435 123 T N -1.058 113.542 114.554 0.078 0.000 2.857 123 T HA -0.112 4.238 4.350 0.000 0.000 0.266 123 T C 2.008 176.751 174.700 0.070 0.000 1.048 123 T CA 0.988 63.127 62.100 0.066 0.000 1.139 123 T CB -0.072 68.818 68.868 0.036 0.000 0.874 123 T HN 0.041 nan 8.240 nan 0.000 0.455 124 V N 0.756 120.714 119.914 0.073 0.000 2.332 124 V HA -0.200 3.920 4.120 0.000 0.000 0.248 124 V C 2.014 178.158 176.094 0.082 0.000 1.055 124 V CA 1.688 64.026 62.300 0.063 0.000 1.038 124 V CB -0.693 31.168 31.823 0.064 0.000 0.651 124 V HN 0.524 nan 8.190 nan 0.000 0.450 125 Y N 1.457 121.763 120.300 0.009 0.000 2.145 125 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 125 Y C 2.361 178.266 175.900 0.008 0.000 1.145 125 Y CA 2.272 60.378 58.100 0.011 0.000 1.148 125 Y CB -0.435 38.032 38.460 0.012 0.000 0.981 125 Y HN 0.434 nan 8.280 nan 0.000 0.507 126 D N -0.675 119.782 120.400 0.095 0.000 2.178 126 D HA -0.191 4.449 4.640 0.000 0.000 0.201 126 D C 1.778 178.040 176.300 -0.064 0.000 0.980 126 D CA 1.561 55.565 54.000 0.007 0.000 0.842 126 D CB -0.064 40.779 40.800 0.071 0.000 0.948 126 D HN 0.273 nan 8.370 nan 0.000 0.472 127 M N -0.463 119.112 119.600 -0.042 0.000 2.558 127 M HA 0.119 4.599 4.480 0.000 0.000 0.255 127 M C 1.188 177.447 176.300 -0.068 0.000 1.113 127 M CA 0.642 55.917 55.300 -0.042 0.000 1.097 127 M CB 0.072 32.663 32.600 -0.015 0.000 1.426 127 M HN 0.193 nan 8.290 nan 0.000 0.488 128 L N -1.581 119.572 121.223 -0.118 0.000 3.086 128 L HA 0.127 4.467 4.340 0.000 0.000 0.274 128 L C 1.970 178.718 176.870 -0.203 0.000 1.184 128 L CA -0.070 54.696 54.840 -0.123 0.000 1.002 128 L CB 0.177 42.187 42.059 -0.082 0.000 1.383 128 L HN 0.137 nan 8.230 nan 0.000 0.582 129 K N 1.538 121.737 120.400 -0.335 0.000 2.127 129 K HA -0.241 4.079 4.320 0.000 0.000 0.208 129 K C 1.985 178.453 176.600 -0.220 0.000 1.047 129 K CA 1.765 57.783 56.287 -0.449 0.000 0.927 129 K CB 0.030 32.245 32.500 -0.476 0.000 0.716 129 K HN 0.349 nan 8.250 nan 0.000 0.450 130 A N 0.424 123.159 122.820 -0.142 0.000 2.019 130 A HA -0.075 4.245 4.320 0.000 0.000 0.219 130 A C 2.174 179.718 177.584 -0.067 0.000 1.164 130 A CA 1.759 53.745 52.037 -0.084 0.000 0.644 130 A CB -0.497 18.466 19.000 -0.060 0.000 0.805 130 A HN 0.477 nan 8.150 nan 0.000 0.449 131 A N -1.575 121.201 122.820 -0.074 0.000 1.935 131 A HA 0.383 4.703 4.320 0.000 0.000 0.214 131 A C 0.930 178.486 177.584 -0.046 0.000 1.178 131 A CA 1.184 53.191 52.037 -0.050 0.000 0.640 131 A CB 0.029 19.003 19.000 -0.044 0.000 0.825 131 A HN 0.429 nan 8.150 nan 0.000 0.447 132 S N -1.415 114.243 115.700 -0.069 0.000 2.652 132 S HA 0.300 4.770 4.470 0.000 0.000 0.273 132 S C -0.139 174.422 174.600 -0.065 0.000 1.172 132 S CA -0.657 57.517 58.200 -0.044 0.000 1.009 132 S CB 1.700 64.891 63.200 -0.016 0.000 1.094 132 S HN 0.360 nan 8.310 nan 0.000 0.471 133 K N 1.530 121.918 120.400 -0.019 0.000 2.366 133 K HA 0.055 4.375 4.320 0.000 0.000 0.198 133 K C 1.759 178.461 176.600 0.170 0.000 1.044 133 K CA 0.555 56.864 56.287 0.037 0.000 0.973 133 K CB 0.036 32.570 32.500 0.057 0.000 0.767 133 K HN 0.709 nan 8.250 nan 0.000 0.475 134 G N 0.926 109.794 108.800 0.113 0.000 2.920 134 G HA2 0.033 3.993 3.960 0.000 0.000 0.208 134 G HA3 0.033 3.993 3.960 0.000 0.000 0.208 134 G C 0.374 175.366 174.900 0.153 0.000 1.159 134 G CA -0.254 44.919 45.100 0.122 0.000 0.784 134 G HN 0.053 nan 8.290 nan 0.000 0.535 135 L N 0.863 122.216 121.223 0.217 0.000 2.514 135 L HA 0.159 4.499 4.340 0.000 0.000 0.280 135 L C -0.025 176.981 176.870 0.227 0.000 1.223 135 L CA 0.000 54.975 54.840 0.224 0.000 0.864 135 L CB 0.937 43.149 42.059 0.254 0.000 1.118 135 L HN -0.162 nan 8.230 nan 0.000 0.494 136 V N 4.373 124.369 119.914 0.135 0.000 2.680 136 V HA 0.364 4.484 4.120 0.000 0.000 0.309 136 V C 0.126 176.264 176.094 0.073 0.000 1.052 136 V CA -0.487 61.855 62.300 0.071 0.000 0.908 136 V CB 2.187 34.039 31.823 0.048 0.000 1.001 136 V HN 0.474 nan 8.190 nan 0.000 0.431 137 I N 4.009 124.597 120.570 0.031 0.000 2.256 137 I HA 0.122 4.293 4.170 0.000 0.000 0.294 137 I C 1.652 177.805 176.117 0.059 0.000 1.127 137 I CA 0.049 61.380 61.300 0.051 0.000 1.247 137 I CB 1.255 39.259 38.000 0.006 0.000 1.460 137 I HN 0.885 nan 8.210 nan 0.000 0.511 138 S N 5.123 120.879 115.700 0.093 0.000 2.359 138 S HA -0.165 4.305 4.470 0.000 0.000 0.224 138 S C 0.629 175.277 174.600 0.080 0.000 1.035 138 S CA 0.700 58.943 58.200 0.071 0.000 1.018 138 S CB -0.179 63.053 63.200 0.054 0.000 0.876 138 S HN 0.760 nan 8.310 nan 0.000 0.448 139 Q N -1.187 118.703 119.800 0.150 0.000 2.522 139 Q HA 0.738 5.078 4.340 0.000 0.000 0.285 139 Q C -2.126 173.981 176.000 0.177 0.000 0.982 139 Q CA -1.202 54.690 55.803 0.147 0.000 0.805 139 Q CB 2.168 30.989 28.738 0.139 0.000 1.457 139 Q HN 0.080 nan 8.270 nan 0.000 0.394 140 V N 1.194 121.179 119.914 0.117 0.000 2.612 140 V HA 0.706 4.826 4.120 0.000 0.000 0.301 140 V C -0.846 175.299 176.094 0.085 0.000 1.059 140 V CA -0.595 61.756 62.300 0.084 0.000 0.886 140 V CB 1.550 33.397 31.823 0.040 0.000 1.007 140 V HN 0.872 nan 8.190 nan 0.000 0.426 141 R N 3.569 124.129 120.500 0.101 0.000 2.680 141 R HA 0.763 5.103 4.340 0.000 0.000 0.269 141 R C -1.857 174.518 176.300 0.125 0.000 1.026 141 R CA -0.987 55.180 56.100 0.111 0.000 0.889 141 R CB 2.075 32.466 30.300 0.150 0.000 1.241 141 R HN 0.489 nan 8.270 nan 0.000 0.463 142 L N 2.018 123.322 121.223 0.136 0.000 2.397 142 L HA 0.263 4.604 4.340 0.000 0.000 0.271 142 L C 0.169 177.264 176.870 0.376 0.000 1.148 142 L CA -0.020 54.935 54.840 0.193 0.000 0.825 142 L CB 0.956 43.057 42.059 0.071 0.000 1.117 142 L HN 0.831 nan 8.230 nan 0.000 0.456 143 L N 3.416 124.841 121.223 0.338 0.000 2.547 143 L HA 0.280 4.620 4.340 0.000 0.000 0.218 143 L C 0.115 177.179 176.870 0.324 0.000 1.048 143 L CA -0.146 54.862 54.840 0.280 0.000 0.859 143 L CB 0.111 42.271 42.059 0.169 0.000 1.128 143 L HN 0.632 nan 8.230 nan 0.000 0.483 144 H N 0.638 119.873 119.070 0.274 0.000 3.068 144 H HA 0.423 4.979 4.556 0.000 0.000 0.342 144 H C -1.791 173.696 175.328 0.266 0.000 1.284 144 H CA -0.651 55.545 56.048 0.248 0.000 1.181 144 H CB 2.509 32.330 29.762 0.097 0.000 1.898 144 H HN -0.014 nan 8.280 nan 0.000 0.540 145 K N 2.422 122.485 120.400 -0.562 0.000 2.568 145 K HA 0.802 5.122 4.320 0.000 0.000 0.273 145 K C -2.237 174.075 176.600 -0.480 0.000 0.951 145 K CA -0.252 55.809 56.287 -0.376 0.000 0.854 145 K CB 1.791 34.235 32.500 -0.094 0.000 1.424 145 K HN 0.722 nan 8.250 nan 0.000 0.427 146 A N 0.102 122.778 122.820 -0.239 0.000 2.610 146 A HA 0.839 5.159 4.320 0.000 0.000 0.291 146 A C 0.462 178.013 177.584 -0.056 0.000 1.086 146 A CA -0.228 51.763 52.037 -0.077 0.000 0.677 146 A CB 0.909 19.961 19.000 0.087 0.000 1.278 146 A HN 1.875 nan 8.150 nan 0.000 0.414 147 G N -0.975 107.835 108.800 0.017 0.000 2.307 147 G HA2 0.188 4.148 3.960 0.000 0.000 0.210 147 G HA3 0.188 4.148 3.960 0.000 0.000 0.210 147 G C 1.126 176.025 174.900 -0.002 0.000 1.005 147 G CA 0.681 45.789 45.100 0.013 0.000 0.634 147 G HN 2.090 nan 8.290 nan 0.000 0.496 148 G N -0.159 108.628 108.800 -0.021 0.000 2.494 148 G HA2 0.457 4.417 3.960 0.000 0.000 0.270 148 G HA3 0.457 4.417 3.960 0.000 0.000 0.270 148 G C 0.938 175.837 174.900 -0.002 0.000 1.423 148 G CA 0.729 45.816 45.100 -0.023 0.000 1.055 148 G HN 0.480 nan 8.290 nan 0.000 0.536 149 K N -0.947 119.449 120.400 -0.008 0.000 2.217 149 K HA -0.080 4.240 4.320 0.000 0.000 0.202 149 K C 2.426 179.032 176.600 0.009 0.000 1.051 149 K CA 1.639 57.926 56.287 0.001 0.000 0.952 149 K CB -0.163 32.334 32.500 -0.006 0.000 0.736 149 K HN 0.414 nan 8.250 nan 0.000 0.453 150 S N -0.668 115.035 115.700 0.006 0.000 2.527 150 S HA 0.174 4.644 4.470 0.000 0.000 0.222 150 S C 1.266 175.888 174.600 0.037 0.000 0.985 150 S CA 0.175 58.387 58.200 0.020 0.000 0.921 150 S CB -0.179 63.028 63.200 0.011 0.000 0.772 150 S HN 0.599 nan 8.310 nan 0.000 0.529 151 G N 1.761 110.579 108.800 0.031 0.000 2.583 151 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 151 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 151 G C -0.296 174.636 174.900 0.055 0.000 1.203 151 G CA 0.330 45.458 45.100 0.046 0.000 0.987 151 G HN 0.672 nan 8.290 nan 0.000 0.554 152 E N -0.069 120.176 120.200 0.075 0.000 2.376 152 E HA 0.478 4.828 4.350 0.000 0.000 0.266 152 E C -0.614 176.065 176.600 0.131 0.000 1.009 152 E CA 0.026 56.476 56.400 0.084 0.000 0.902 152 E CB 0.393 30.159 29.700 0.109 0.000 0.972 152 E HN 0.650 nan 8.360 nan 0.000 0.439 153 W N 4.751 125.995 121.300 -0.093 0.000 3.129 153 W HA 0.511 5.171 4.660 0.000 0.000 0.333 153 W C -1.396 175.117 176.519 -0.010 0.000 1.141 153 W CA -0.815 56.498 57.345 -0.053 0.000 1.224 153 W CB 1.213 30.627 29.460 -0.077 0.000 1.393 153 W HN 0.457 nan 8.180 nan 0.000 0.499 154 R N 4.321 124.224 120.500 -0.995 0.000 2.584 154 R HA 0.410 4.750 4.340 0.000 0.000 0.276 154 R C -0.726 174.742 176.300 -1.388 0.000 1.046 154 R CA -1.079 54.526 56.100 -0.824 0.000 0.906 154 R CB 1.798 31.938 30.300 -0.267 0.000 1.215 154 R HN 0.721 nan 8.270 nan 0.000 0.449 155 R N 2.925 122.792 120.500 -1.056 0.000 2.502 155 R HA -0.050 4.290 4.340 0.000 0.000 0.292 155 R C 0.306 176.404 176.300 -0.336 0.000 0.998 155 R CA 0.305 56.038 56.100 -0.612 0.000 1.056 155 R CB 0.542 30.778 30.300 -0.107 0.000 0.939 155 R HN 0.689 nan 8.270 nan 0.000 0.411 156 E N 0.000 120.068 120.200 -0.220 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 156 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440