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_H DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRRE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.010 0.000 0.946 9 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 10 R N 1.376 121.870 120.500 -0.010 0.000 2.537 10 R HA 0.462 4.802 4.340 0.000 0.000 0.280 10 R C -2.211 174.080 176.300 -0.015 0.000 1.058 10 R CA -0.651 55.442 56.100 -0.012 0.000 1.057 10 R CB 0.091 30.385 30.300 -0.011 0.000 0.973 10 R HN -0.057 nan 8.270 nan 0.000 0.438 11 P HA 0.079 nan 4.420 nan 0.000 0.268 11 P C -1.310 175.975 177.300 -0.026 0.000 1.205 11 P CA 0.060 63.147 63.100 -0.023 0.000 0.771 11 P CB 0.576 32.261 31.700 -0.025 0.000 0.858 12 R N 1.578 122.060 120.500 -0.031 0.000 2.604 12 R HA 0.533 4.873 4.340 0.000 0.000 0.270 12 R C -1.015 175.252 176.300 -0.054 0.000 1.052 12 R CA -0.962 55.117 56.100 -0.035 0.000 0.902 12 R CB 1.041 31.329 30.300 -0.020 0.000 1.233 12 R HN 0.307 nan 8.270 nan 0.000 0.455 13 M N 3.801 123.351 119.600 -0.083 0.000 2.319 13 M HA 0.145 4.625 4.480 0.000 0.000 0.343 13 M C -0.603 175.661 176.300 -0.061 0.000 1.364 13 M CA -0.606 54.592 55.300 -0.171 0.000 1.292 13 M CB 0.748 33.193 32.600 -0.260 0.000 1.432 13 M HN 0.542 nan 8.290 nan 0.000 0.448 14 V N 4.266 124.195 119.914 0.025 0.000 2.886 14 V HA -0.196 3.924 4.120 0.000 0.000 0.294 14 V C 0.510 176.730 176.094 0.210 0.000 1.219 14 V CA 0.786 63.160 62.300 0.122 0.000 1.334 14 V CB -0.551 31.368 31.823 0.161 0.000 0.828 14 V HN 0.728 nan 8.190 nan 0.000 0.480 15 D N 4.829 125.293 120.400 0.107 0.000 2.338 15 D HA 0.191 4.831 4.640 0.000 0.000 0.255 15 D C 0.605 176.936 176.300 0.050 0.000 1.237 15 D CA -0.103 53.952 54.000 0.091 0.000 0.883 15 D CB 1.317 42.143 40.800 0.043 0.000 1.087 15 D HN 0.468 nan 8.370 nan 0.000 0.485 16 V N 1.442 121.370 119.914 0.024 0.000 3.214 16 V HA 0.138 4.258 4.120 0.000 0.000 0.330 16 V C 1.466 177.530 176.094 -0.051 0.000 1.403 16 V CA -0.146 62.116 62.300 -0.063 0.000 1.143 16 V CB -0.186 31.513 31.823 -0.206 0.000 1.098 16 V HN 0.378 nan 8.190 nan 0.000 0.463 17 T N 1.367 115.911 114.554 -0.016 0.000 2.849 17 T HA -0.134 4.216 4.350 0.000 0.000 0.270 17 T C 1.236 175.922 174.700 -0.023 0.000 1.066 17 T CA 2.248 64.339 62.100 -0.015 0.000 1.130 17 T CB -0.171 68.697 68.868 -0.001 0.000 0.864 17 T HN 0.760 nan 8.240 nan 0.000 0.481 18 E N 0.063 120.249 120.200 -0.023 0.000 2.558 18 E HA 0.168 4.518 4.350 0.000 0.000 0.205 18 E C 0.041 176.623 176.600 -0.030 0.000 1.006 18 E CA -0.152 56.234 56.400 -0.023 0.000 0.961 18 E CB 0.574 30.264 29.700 -0.015 0.000 1.044 18 E HN 0.399 nan 8.360 nan 0.000 0.465 19 K N 2.225 122.600 120.400 -0.041 0.000 2.090 19 K HA 0.280 4.600 4.320 0.000 0.000 0.249 19 K C -2.354 174.216 176.600 -0.050 0.000 0.995 19 K CA -1.932 54.328 56.287 -0.046 0.000 0.914 19 K CB 0.564 33.028 32.500 -0.060 0.000 1.057 19 K HN -0.074 nan 8.250 nan 0.000 0.462 20 P HA -0.013 nan 4.420 nan 0.000 0.268 20 P C -0.903 176.357 177.300 -0.067 0.000 1.204 20 P CA 0.071 63.141 63.100 -0.049 0.000 0.768 20 P CB 0.644 32.322 31.700 -0.037 0.000 0.842 21 E N 2.725 122.877 120.200 -0.079 0.000 2.105 21 E HA 0.324 4.674 4.350 0.000 0.000 0.285 21 E C -0.325 176.187 176.600 -0.146 0.000 1.055 21 E CA -0.170 56.164 56.400 -0.109 0.000 0.843 21 E CB -0.011 29.622 29.700 -0.112 0.000 1.067 21 E HN 0.528 nan 8.360 nan 0.000 0.398 22 T N 0.767 115.231 114.554 -0.149 0.000 2.841 22 T HA 0.483 4.833 4.350 0.000 0.000 0.296 22 T C -0.284 174.309 174.700 -0.178 0.000 1.166 22 T CA -0.877 61.121 62.100 -0.171 0.000 1.007 22 T CB 0.188 69.029 68.868 -0.044 0.000 1.253 22 T HN 0.230 nan 8.240 nan 0.000 0.511 23 F N 1.571 121.524 119.950 0.006 0.000 2.484 23 F HA 0.509 5.036 4.527 0.000 0.000 0.360 23 F C 1.476 177.285 175.800 0.015 0.000 1.101 23 F CA -0.364 57.643 58.000 0.012 0.000 1.251 23 F CB 0.742 39.752 39.000 0.018 0.000 1.132 23 F HN 0.195 nan 8.300 nan 0.000 0.570 24 R N 1.490 122.115 120.500 0.208 0.000 2.686 24 R HA 0.586 4.926 4.340 0.000 0.000 0.286 24 R C -0.808 175.569 176.300 0.127 0.000 0.969 24 R CA -0.802 55.373 56.100 0.124 0.000 0.898 24 R CB 1.984 32.322 30.300 0.064 0.000 1.183 24 R HN 0.631 nan 8.270 nan 0.000 0.456 25 T N -0.227 114.397 114.554 0.117 0.000 2.932 25 T HA 0.744 5.094 4.350 0.000 0.000 0.318 25 T C -1.849 172.932 174.700 0.136 0.000 1.265 25 T CA -0.433 61.744 62.100 0.129 0.000 1.036 25 T CB 1.594 70.557 68.868 0.159 0.000 1.209 25 T HN 0.703 nan 8.240 nan 0.000 0.484 26 A N 2.467 125.367 122.820 0.134 0.000 2.517 26 A HA 0.763 5.083 4.320 0.000 0.000 0.297 26 A C -0.696 176.972 177.584 0.140 0.000 1.050 26 A CA -0.661 51.457 52.037 0.136 0.000 0.694 26 A CB 1.922 20.966 19.000 0.073 0.000 1.277 26 A HN 0.755 nan 8.150 nan 0.000 0.400 27 T N 1.089 115.750 114.554 0.178 0.000 2.881 27 T HA 0.781 5.131 4.350 0.000 0.000 0.290 27 T C -0.114 174.662 174.700 0.127 0.000 1.000 27 T CA 0.256 62.435 62.100 0.133 0.000 0.978 27 T CB 1.610 70.558 68.868 0.133 0.000 0.997 27 T HN 1.626 nan 8.240 nan 0.000 0.443 28 A N 2.706 125.571 122.820 0.075 0.000 2.486 28 A HA 0.989 5.309 4.320 0.000 0.000 0.289 28 A C -0.971 176.622 177.584 0.014 0.000 1.176 28 A CA -0.904 51.172 52.037 0.065 0.000 0.757 28 A CB 1.656 20.684 19.000 0.047 0.000 1.337 28 A HN 0.897 nan 8.150 nan 0.000 0.423 29 E N -0.932 119.264 120.200 -0.007 0.000 2.433 29 E HA 0.769 5.119 4.350 0.000 0.000 0.278 29 E C -0.930 175.582 176.600 -0.147 0.000 0.976 29 E CA -0.735 55.593 56.400 -0.120 0.000 0.793 29 E CB 1.932 31.539 29.700 -0.155 0.000 1.311 29 E HN 1.593 nan 8.360 nan 0.000 0.460 30 A N 0.952 123.570 122.820 -0.336 0.000 2.609 30 A HA 0.768 5.088 4.320 0.000 0.000 0.291 30 A C -1.908 175.378 177.584 -0.497 0.000 1.096 30 A CA -0.807 51.100 52.037 -0.217 0.000 0.684 30 A CB 1.067 20.024 19.000 -0.072 0.000 1.282 30 A HN 0.450 nan 8.150 nan 0.000 0.412 31 F N -0.498 119.468 119.950 0.026 0.000 2.588 31 F HA 0.662 5.189 4.527 0.000 0.000 0.314 31 F C -0.237 175.582 175.800 0.031 0.000 1.069 31 F CA -0.810 57.206 58.000 0.027 0.000 0.931 31 F CB 2.592 41.607 39.000 0.024 0.000 1.260 31 F HN 0.303 nan 8.300 nan 0.000 0.465 32 V N 1.494 121.544 119.914 0.227 0.000 2.443 32 V HA 0.304 4.424 4.120 0.000 0.000 0.293 32 V C -0.652 175.532 176.094 0.149 0.000 1.021 32 V CA -0.995 61.400 62.300 0.159 0.000 0.848 32 V CB 1.463 33.362 31.823 0.127 0.000 0.998 32 V HN 0.686 nan 8.190 nan 0.000 0.424 33 E N 5.215 125.488 120.200 0.123 0.000 2.259 33 E HA 0.507 4.857 4.350 0.000 0.000 0.281 33 E C -0.975 175.671 176.600 0.077 0.000 1.037 33 E CA -0.351 56.100 56.400 0.086 0.000 0.854 33 E CB 1.489 31.223 29.700 0.056 0.000 1.051 33 E HN 0.502 nan 8.360 nan 0.000 0.409 34 L N 2.454 123.714 121.223 0.062 0.000 2.334 34 L HA 0.353 4.693 4.340 0.000 0.000 0.275 34 L C 0.820 177.711 176.870 0.035 0.000 1.036 34 L CA -0.859 54.011 54.840 0.049 0.000 0.807 34 L CB 1.332 43.416 42.059 0.042 0.000 1.231 34 L HN 0.591 nan 8.230 nan 0.000 0.438 35 T N -2.836 111.735 114.554 0.029 0.000 2.824 35 T HA 0.187 4.537 4.350 0.000 0.000 0.277 35 T C 0.915 175.623 174.700 0.014 0.000 0.975 35 T CA -0.768 61.344 62.100 0.020 0.000 0.966 35 T CB 1.405 70.284 68.868 0.017 0.000 1.054 35 T HN 0.495 nan 8.240 nan 0.000 0.533 36 E N 0.828 121.034 120.200 0.011 0.000 2.077 36 E HA -0.141 4.209 4.350 0.000 0.000 0.193 36 E C 2.035 178.638 176.600 0.005 0.000 0.989 36 E CA 1.506 57.911 56.400 0.008 0.000 0.800 36 E CB -0.310 29.393 29.700 0.006 0.000 0.746 36 E HN 0.774 nan 8.360 nan 0.000 0.452 37 E N 1.100 121.302 120.200 0.003 0.000 2.058 37 E HA -0.139 4.211 4.350 0.000 0.000 0.194 37 E C 1.977 178.574 176.600 -0.005 0.000 0.997 37 E CA 1.387 57.786 56.400 -0.002 0.000 0.801 37 E CB -0.407 29.290 29.700 -0.005 0.000 0.746 37 E HN 0.273 nan 8.360 nan 0.000 0.450 38 A N 0.995 123.813 122.820 -0.003 0.000 1.930 38 A HA -0.101 4.219 4.320 0.000 0.000 0.217 38 A C 2.185 179.770 177.584 0.001 0.000 1.175 38 A CA 0.960 52.993 52.037 -0.006 0.000 0.627 38 A CB -0.634 18.365 19.000 -0.002 0.000 0.815 38 A HN 0.265 nan 8.150 nan 0.000 0.443 39 L N -0.473 120.755 121.223 0.008 0.000 2.017 39 L HA -0.164 4.176 4.340 0.000 0.000 0.208 39 L C 2.840 179.714 176.870 0.006 0.000 1.073 39 L CA 2.053 56.899 54.840 0.011 0.000 0.745 39 L CB -0.396 41.671 42.059 0.013 0.000 0.894 39 L HN 0.524 nan 8.230 nan 0.000 0.432 40 S N -0.489 115.213 115.700 0.003 0.000 2.359 40 S HA -0.211 4.259 4.470 0.000 0.000 0.224 40 S C 2.109 176.709 174.600 -0.001 0.000 1.035 40 S CA 1.416 59.617 58.200 0.001 0.000 1.018 40 S CB -0.193 63.007 63.200 -0.000 0.000 0.876 40 S HN 0.569 nan 8.310 nan 0.000 0.448 41 A N 1.780 124.598 122.820 -0.005 0.000 1.883 41 A HA -0.027 4.293 4.320 0.000 0.000 0.217 41 A C 2.325 179.906 177.584 -0.006 0.000 1.186 41 A CA 1.659 53.691 52.037 -0.008 0.000 0.624 41 A CB -1.110 17.881 19.000 -0.015 0.000 0.822 41 A HN 0.595 nan 8.150 nan 0.000 0.444 42 L N -0.441 120.780 121.223 -0.003 0.000 1.990 42 L HA -0.270 4.070 4.340 0.000 0.000 0.213 42 L C 2.659 179.530 176.870 0.002 0.000 1.072 42 L CA 2.305 57.145 54.840 0.000 0.000 0.755 42 L CB -0.508 41.555 42.059 0.006 0.000 0.889 42 L HN 0.553 nan 8.230 nan 0.000 0.432 43 E N -0.477 119.725 120.200 0.003 0.000 2.153 43 E HA -0.244 4.106 4.350 0.000 0.000 0.194 43 E C 1.795 178.396 176.600 0.001 0.000 0.988 43 E CA 0.958 57.360 56.400 0.003 0.000 0.811 43 E CB 0.001 29.704 29.700 0.004 0.000 0.746 43 E HN 0.466 nan 8.360 nan 0.000 0.466 44 K N -0.563 119.837 120.400 -0.000 0.000 2.487 44 K HA 0.048 4.368 4.320 0.000 0.000 0.192 44 K C 0.856 177.455 176.600 -0.002 0.000 1.027 44 K CA 0.495 56.781 56.287 -0.002 0.000 1.054 44 K CB 0.692 33.190 32.500 -0.003 0.000 0.824 44 K HN 0.259 nan 8.250 nan 0.000 0.510 45 G N 0.320 109.119 108.800 -0.002 0.000 2.168 45 G HA2 -0.130 3.830 3.960 0.000 0.000 0.197 45 G HA3 -0.130 3.830 3.960 0.000 0.000 0.197 45 G C 0.356 175.253 174.900 -0.005 0.000 0.997 45 G CA -0.225 44.874 45.100 -0.003 0.000 0.658 45 G HN 0.673 nan 8.290 nan 0.000 0.513 46 G N -2.168 106.628 108.800 -0.007 0.000 2.352 46 G HA2 0.300 4.260 3.960 0.000 0.000 0.324 46 G HA3 0.300 4.260 3.960 0.000 0.000 0.324 46 G C 0.681 175.572 174.900 -0.015 0.000 1.249 46 G CA 1.098 46.191 45.100 -0.012 0.000 1.053 46 G HN 1.759 nan 8.290 nan 0.000 0.492 47 V N -2.618 117.283 119.914 -0.021 0.000 3.483 47 V HA 0.657 4.777 4.120 0.000 0.000 0.301 47 V C 1.591 177.674 176.094 -0.019 0.000 1.389 47 V CA 1.516 63.802 62.300 -0.023 0.000 1.101 47 V CB -0.067 31.735 31.823 -0.034 0.000 0.971 47 V HN 2.998 nan 8.190 nan 0.000 0.434 48 G N 0.949 109.740 108.800 -0.015 0.000 2.229 48 G HA2 -0.202 3.758 3.960 0.000 0.000 0.189 48 G HA3 -0.202 3.758 3.960 0.000 0.000 0.189 48 G C 0.640 175.534 174.900 -0.011 0.000 1.000 48 G CA 0.189 45.282 45.100 -0.012 0.000 0.663 48 G HN 0.473 nan 8.290 nan 0.000 0.493 49 K N 0.601 120.993 120.400 -0.013 0.000 2.404 49 K HA 0.484 4.804 4.320 0.000 0.000 0.194 49 K C 1.206 177.801 176.600 -0.007 0.000 1.023 49 K CA 0.688 56.968 56.287 -0.011 0.000 1.094 49 K CB 0.602 33.093 32.500 -0.015 0.000 0.841 49 K HN 1.326 nan 8.250 nan 0.000 0.523 50 G N 1.434 110.230 108.800 -0.007 0.000 2.462 50 G HA2 -0.188 3.772 3.960 0.000 0.000 0.685 50 G HA3 -0.188 3.772 3.960 0.000 0.000 0.685 50 G C -1.662 173.235 174.900 -0.004 0.000 1.295 50 G CA -0.947 44.150 45.100 -0.005 0.000 0.941 50 G HN 0.144 nan 8.290 nan 0.000 0.554 51 D N 0.896 121.295 120.400 -0.002 0.000 2.389 51 D HA 0.263 4.903 4.640 0.000 0.000 0.263 51 D C -0.638 175.662 176.300 -0.000 0.000 1.255 51 D CA -1.075 52.925 54.000 -0.001 0.000 0.914 51 D CB 1.255 42.055 40.800 -0.000 0.000 1.116 51 D HN 0.006 nan 8.370 nan 0.000 0.502 52 P HA -0.144 nan 4.420 nan 0.000 0.215 52 P C 1.658 178.962 177.300 0.006 0.000 1.157 52 P CA 1.029 64.131 63.100 0.002 0.000 0.874 52 P CB 0.204 31.905 31.700 0.002 0.000 0.790 53 L N -1.624 119.603 121.223 0.006 0.000 2.093 53 L HA -0.109 4.231 4.340 0.000 0.000 0.208 53 L C 2.336 179.208 176.870 0.003 0.000 1.085 53 L CA 1.170 56.013 54.840 0.005 0.000 0.755 53 L CB -1.161 40.901 42.059 0.004 0.000 0.904 53 L HN -0.116 nan 8.230 nan 0.000 0.435 54 V N -0.466 119.450 119.914 0.002 0.000 2.307 54 V HA -0.197 3.923 4.120 0.000 0.000 0.245 54 V C 2.468 178.563 176.094 0.003 0.000 1.045 54 V CA 1.343 63.644 62.300 0.002 0.000 1.024 54 V CB -0.132 31.691 31.823 0.001 0.000 0.651 54 V HN 0.178 nan 8.190 nan 0.000 0.449 55 V N 0.395 120.311 119.914 0.004 0.000 2.427 55 V HA -0.211 3.909 4.120 0.000 0.000 0.248 55 V C 2.684 178.783 176.094 0.008 0.000 1.051 55 V CA 1.888 64.191 62.300 0.006 0.000 1.048 55 V CB -1.088 30.739 31.823 0.006 0.000 0.666 55 V HN 0.544 nan 8.190 nan 0.000 0.456 56 A N -0.803 122.023 122.820 0.009 0.000 1.930 56 A HA -0.250 4.070 4.320 0.000 0.000 0.217 56 A C 2.262 179.849 177.584 0.005 0.000 1.175 56 A CA 1.755 53.798 52.037 0.011 0.000 0.627 56 A CB -0.513 18.495 19.000 0.014 0.000 0.815 56 A HN 0.494 nan 8.150 nan 0.000 0.443 57 Q N -0.184 119.617 119.800 0.001 0.000 2.084 57 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 57 Q C 2.033 178.032 176.000 -0.000 0.000 0.978 57 Q CA 1.501 57.302 55.803 -0.003 0.000 0.844 57 Q CB -0.225 28.511 28.738 -0.004 0.000 0.898 57 Q HN 0.698 nan 8.270 nan 0.000 0.426 58 L N 0.024 121.248 121.223 0.002 0.000 2.109 58 L HA -0.112 4.228 4.340 0.000 0.000 0.207 58 L C 2.535 179.408 176.870 0.005 0.000 1.086 58 L CA 0.909 55.751 54.840 0.003 0.000 0.760 58 L CB -0.508 41.553 42.059 0.004 0.000 0.910 58 L HN 0.173 nan 8.230 nan 0.000 0.437 59 A N 0.119 122.943 122.820 0.006 0.000 1.972 59 A HA -0.144 4.176 4.320 0.000 0.000 0.219 59 A C 2.352 179.940 177.584 0.006 0.000 1.169 59 A CA 1.726 53.767 52.037 0.008 0.000 0.635 59 A CB -1.138 17.869 19.000 0.012 0.000 0.810 59 A HN 0.454 nan 8.150 nan 0.000 0.446 60 G N -0.020 108.782 108.800 0.004 0.000 2.402 60 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 60 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 60 G C 1.519 176.420 174.900 0.003 0.000 1.162 60 G CA 1.054 46.155 45.100 0.001 0.000 0.777 60 G HN 0.477 nan 8.290 nan 0.000 0.539 61 I N 0.329 120.901 120.570 0.003 0.000 2.226 61 I HA -0.122 4.048 4.170 0.000 0.000 0.245 61 I C 2.676 178.796 176.117 0.006 0.000 1.100 61 I CA 0.688 61.991 61.300 0.005 0.000 1.374 61 I CB -0.175 37.828 38.000 0.004 0.000 1.057 61 I HN 0.128 nan 8.210 nan 0.000 0.413 62 L N 0.396 121.623 121.223 0.006 0.000 2.093 62 L HA -0.161 4.179 4.340 0.000 0.000 0.208 62 L C 2.839 179.713 176.870 0.007 0.000 1.085 62 L CA 1.178 56.022 54.840 0.007 0.000 0.755 62 L CB -0.670 41.393 42.059 0.007 0.000 0.904 62 L HN 0.220 nan 8.230 nan 0.000 0.435 63 A N 0.128 122.952 122.820 0.007 0.000 1.902 63 A HA -0.181 4.139 4.320 0.000 0.000 0.217 63 A C 2.561 180.149 177.584 0.007 0.000 1.181 63 A CA 1.679 53.720 52.037 0.006 0.000 0.623 63 A CB -0.711 18.292 19.000 0.005 0.000 0.818 63 A HN 0.391 nan 8.150 nan 0.000 0.443 64 A N -0.019 122.806 122.820 0.008 0.000 1.917 64 A HA -0.220 4.100 4.320 0.000 0.000 0.219 64 A C 2.103 179.694 177.584 0.012 0.000 1.182 64 A CA 1.939 53.982 52.037 0.011 0.000 0.633 64 A CB -0.477 18.530 19.000 0.012 0.000 0.819 64 A HN 0.552 nan 8.150 nan 0.000 0.448 65 K N -0.493 119.913 120.400 0.011 0.000 2.211 65 K HA -0.070 4.250 4.320 0.000 0.000 0.203 65 K C 1.413 178.019 176.600 0.010 0.000 1.050 65 K CA 1.323 57.617 56.287 0.012 0.000 0.945 65 K CB -0.085 32.422 32.500 0.011 0.000 0.732 65 K HN 0.418 nan 8.250 nan 0.000 0.451 66 K N 0.116 120.521 120.400 0.008 0.000 2.404 66 K HA 0.065 4.385 4.320 0.000 0.000 0.194 66 K C 1.445 178.048 176.600 0.005 0.000 1.023 66 K CA 0.230 56.520 56.287 0.006 0.000 1.094 66 K CB 0.431 32.934 32.500 0.005 0.000 0.841 66 K HN 0.019 nan 8.250 nan 0.000 0.523 67 T N 1.481 116.039 114.554 0.007 0.000 2.665 67 T HA -0.245 4.105 4.350 0.000 0.000 0.268 67 T C 2.019 176.722 174.700 0.004 0.000 1.035 67 T CA 1.776 63.880 62.100 0.006 0.000 1.151 67 T CB -0.211 68.663 68.868 0.011 0.000 0.862 67 T HN 0.367 nan 8.240 nan 0.000 0.438 68 A N 1.009 123.833 122.820 0.007 0.000 2.070 68 A HA -0.124 4.196 4.320 0.000 0.000 0.220 68 A C 2.042 179.621 177.584 -0.008 0.000 1.159 68 A CA 1.858 53.895 52.037 0.001 0.000 0.656 68 A CB -0.567 18.438 19.000 0.009 0.000 0.800 68 A HN 0.483 nan 8.150 nan 0.000 0.453 69 D N -0.876 119.522 120.400 -0.004 0.000 2.289 69 D HA 0.049 4.689 4.640 0.000 0.000 0.207 69 D C 1.709 178.003 176.300 -0.009 0.000 0.966 69 D CA 0.654 54.650 54.000 -0.007 0.000 0.868 69 D CB 0.010 40.808 40.800 -0.003 0.000 0.943 69 D HN 0.445 nan 8.370 nan 0.000 0.514 70 L N -0.225 120.994 121.223 -0.007 0.000 2.316 70 L HA 0.175 4.515 4.340 0.000 0.000 0.207 70 L C 0.302 177.165 176.870 -0.012 0.000 1.070 70 L CA 0.144 54.979 54.840 -0.008 0.000 0.820 70 L CB 0.286 42.342 42.059 -0.005 0.000 0.992 70 L HN -0.027 nan 8.230 nan 0.000 0.466 71 I N 0.958 121.520 120.570 -0.014 0.000 2.291 71 I HA 0.198 4.368 4.170 0.000 0.000 0.290 71 I C -1.433 174.667 176.117 -0.028 0.000 1.050 71 I CA -2.358 58.931 61.300 -0.018 0.000 1.245 71 I CB 0.523 38.514 38.000 -0.014 0.000 1.405 71 I HN -0.204 nan 8.210 nan 0.000 0.478 72 P HA -0.176 nan 4.420 nan 0.000 0.217 72 P C 1.374 178.636 177.300 -0.062 0.000 1.162 72 P CA 1.656 64.732 63.100 -0.040 0.000 0.901 72 P CB 0.273 31.953 31.700 -0.034 0.000 0.793 73 L N -2.719 118.462 121.223 -0.069 0.000 2.653 73 L HA 0.128 4.468 4.340 0.000 0.000 0.231 73 L C 0.579 177.355 176.870 -0.156 0.000 1.153 73 L CA -0.471 54.302 54.840 -0.111 0.000 0.933 73 L CB -0.521 41.487 42.059 -0.084 0.000 1.175 73 L HN -0.037 nan 8.230 nan 0.000 0.473 74 C N 0.244 119.487 119.300 -0.096 0.000 2.601 74 C HA 0.177 4.638 4.460 0.000 0.000 0.409 74 C C 0.841 175.772 174.990 -0.098 0.000 1.293 74 C CA -0.395 58.592 59.018 -0.051 0.000 2.101 74 C CB -0.288 27.451 27.740 -0.002 0.000 2.639 74 C HN 0.338 nan 8.230 nan 0.000 0.592 75 H N 3.359 122.422 119.070 -0.012 0.000 2.582 75 H HA 0.313 4.869 4.556 0.000 0.000 0.345 75 H C -1.905 173.418 175.328 -0.008 0.000 1.104 75 H CA -0.694 55.347 56.048 -0.010 0.000 1.390 75 H CB 0.233 29.988 29.762 -0.012 0.000 1.461 75 H HN 0.510 nan 8.280 nan 0.000 0.551 76 P HA 0.156 nan 4.420 nan 0.000 0.287 76 P C -0.982 176.356 177.300 0.064 0.000 1.281 76 P CA -0.310 62.824 63.100 0.057 0.000 0.781 76 P CB 0.854 32.574 31.700 0.032 0.000 0.903 77 L N 2.193 123.443 121.223 0.046 0.000 2.415 77 L HA 0.783 5.123 4.340 0.000 0.000 0.256 77 L C -2.758 174.126 176.870 0.023 0.000 1.010 77 L CA -2.539 52.319 54.840 0.031 0.000 0.826 77 L CB 2.078 44.152 42.059 0.026 0.000 1.405 77 L HN 0.124 nan 8.230 nan 0.000 0.410 78 P HA 0.384 nan 4.420 nan 0.000 0.275 78 P C -1.253 176.061 177.300 0.022 0.000 1.227 78 P CA -0.241 62.870 63.100 0.017 0.000 0.781 78 P CB 1.704 33.412 31.700 0.013 0.000 0.906 79 L N 2.415 123.653 121.223 0.024 0.000 2.322 79 L HA 0.316 4.656 4.340 0.000 0.000 0.281 79 L C 1.571 178.461 176.870 0.032 0.000 1.014 79 L CA -0.417 54.441 54.840 0.030 0.000 0.815 79 L CB 1.942 44.017 42.059 0.026 0.000 1.247 79 L HN 0.478 nan 8.230 nan 0.000 0.421 80 T N -2.186 112.394 114.554 0.043 0.000 3.022 80 T HA 0.279 4.629 4.350 0.000 0.000 0.250 80 T C 0.610 175.333 174.700 0.038 0.000 1.060 80 T CA 0.136 62.264 62.100 0.046 0.000 1.013 80 T CB 0.551 69.461 68.868 0.069 0.000 0.982 80 T HN 0.664 nan 8.240 nan 0.000 0.508 81 G N 0.217 109.039 108.800 0.036 0.000 2.766 81 G HA2 0.553 4.513 3.960 0.000 0.000 0.297 81 G HA3 0.553 4.513 3.960 0.000 0.000 0.297 81 G C -1.966 172.948 174.900 0.024 0.000 1.431 81 G CA -0.566 44.550 45.100 0.027 0.000 1.042 81 G HN 0.246 nan 8.290 nan 0.000 0.542 82 V N 2.008 121.932 119.914 0.017 0.000 2.655 82 V HA 0.559 4.679 4.120 0.000 0.000 0.301 82 V C -1.137 174.962 176.094 0.009 0.000 1.082 82 V CA -0.891 61.418 62.300 0.015 0.000 0.899 82 V CB 1.854 33.686 31.823 0.014 0.000 1.014 82 V HN 0.736 nan 8.190 nan 0.000 0.429 83 E N 3.203 123.407 120.200 0.007 0.000 2.234 83 E HA 0.749 5.099 4.350 0.000 0.000 0.266 83 E C -1.449 175.149 176.600 -0.002 0.000 0.877 83 E CA -0.485 55.915 56.400 0.001 0.000 0.758 83 E CB 2.988 32.687 29.700 -0.002 0.000 1.170 83 E HN 0.400 nan 8.360 nan 0.000 0.415 84 V N 2.626 122.536 119.914 -0.006 0.000 2.760 84 V HA 0.514 4.634 4.120 0.000 0.000 0.309 84 V C -0.353 175.731 176.094 -0.016 0.000 1.077 84 V CA -0.818 61.475 62.300 -0.012 0.000 0.910 84 V CB 2.581 34.398 31.823 -0.010 0.000 1.008 84 V HN 0.499 nan 8.190 nan 0.000 0.424 85 R N 2.625 123.110 120.500 -0.025 0.000 2.575 85 R HA 0.819 5.159 4.340 0.000 0.000 0.293 85 R C -2.083 174.196 176.300 -0.035 0.000 0.983 85 R CA -0.411 55.673 56.100 -0.025 0.000 0.887 85 R CB 2.231 32.516 30.300 -0.025 0.000 1.184 85 R HN 0.534 nan 8.270 nan 0.000 0.445 86 V N 4.873 124.772 119.914 -0.025 0.000 2.407 86 V HA 0.343 4.463 4.120 0.000 0.000 0.291 86 V C -0.583 175.503 176.094 -0.015 0.000 1.018 86 V CA -0.602 61.682 62.300 -0.026 0.000 0.842 86 V CB 1.371 33.185 31.823 -0.015 0.000 0.996 86 V HN 0.875 nan 8.190 nan 0.000 0.426 87 E N 5.174 125.365 120.200 -0.014 0.000 2.343 87 E HA 0.620 4.970 4.350 0.000 0.000 0.270 87 E C -1.491 175.120 176.600 0.018 0.000 0.895 87 E CA -0.966 55.435 56.400 0.002 0.000 0.767 87 E CB 2.958 32.660 29.700 0.002 0.000 1.248 87 E HN 0.500 nan 8.360 nan 0.000 0.440 88 L N 3.615 124.851 121.223 0.023 0.000 2.265 88 L HA 0.321 4.662 4.340 0.000 0.000 0.288 88 L C -0.853 176.041 176.870 0.040 0.000 1.058 88 L CA -0.772 54.088 54.840 0.033 0.000 0.809 88 L CB 0.503 42.577 42.059 0.025 0.000 1.179 88 L HN 0.642 nan 8.230 nan 0.000 0.429 89 L N 6.498 127.756 121.223 0.058 0.000 2.417 89 L HA 0.239 4.579 4.340 0.000 0.000 0.258 89 L C 1.260 178.158 176.870 0.046 0.000 1.088 89 L CA -0.436 54.439 54.840 0.059 0.000 0.975 89 L CB 0.667 42.780 42.059 0.090 0.000 1.341 89 L HN 0.710 nan 8.230 nan 0.000 0.431 90 K N 1.635 122.055 120.400 0.033 0.000 2.032 90 K HA -0.281 4.039 4.320 0.000 0.000 0.218 90 K C 2.108 178.721 176.600 0.022 0.000 1.054 90 K CA 2.026 58.328 56.287 0.025 0.000 0.941 90 K CB -0.136 32.375 32.500 0.019 0.000 0.720 90 K HN 0.686 nan 8.250 nan 0.000 0.449 91 A N 1.611 124.443 122.820 0.020 0.000 1.908 91 A HA -0.214 4.106 4.320 0.000 0.000 0.218 91 A C 1.791 179.384 177.584 0.014 0.000 1.181 91 A CA 1.700 53.746 52.037 0.014 0.000 0.627 91 A CB -0.415 18.592 19.000 0.012 0.000 0.818 91 A HN 0.388 nan 8.150 nan 0.000 0.445 92 E N -0.606 119.606 120.200 0.019 0.000 2.482 92 E HA 0.011 4.361 4.350 0.000 0.000 0.196 92 E C -0.357 176.255 176.600 0.020 0.000 1.047 92 E CA 0.195 56.603 56.400 0.014 0.000 0.869 92 E CB -0.103 29.608 29.700 0.018 0.000 0.836 92 E HN 0.537 nan 8.360 nan 0.000 0.520 93 K N 0.683 121.099 120.400 0.028 0.000 3.150 93 K HA -0.240 4.080 4.320 0.000 0.000 0.267 93 K C -0.514 176.114 176.600 0.047 0.000 1.028 93 K CA 0.682 56.988 56.287 0.031 0.000 0.753 93 K CB -1.527 30.985 32.500 0.021 0.000 1.288 93 K HN 0.296 nan 8.250 nan 0.000 0.473 94 R N -2.586 117.956 120.500 0.069 0.000 2.692 94 R HA 0.579 4.919 4.340 0.000 0.000 0.269 94 R C -1.217 175.161 176.300 0.130 0.000 1.030 94 R CA -1.235 54.930 56.100 0.108 0.000 0.882 94 R CB 1.324 31.704 30.300 0.133 0.000 1.250 94 R HN -0.070 nan 8.270 nan 0.000 0.465 95 V N 1.870 121.866 119.914 0.137 0.000 2.427 95 V HA 0.492 4.612 4.120 0.000 0.000 0.286 95 V C 0.001 176.153 176.094 0.096 0.000 1.034 95 V CA -0.679 61.679 62.300 0.095 0.000 0.893 95 V CB 1.400 33.260 31.823 0.060 0.000 0.982 95 V HN 0.686 nan 8.190 nan 0.000 0.452 96 R N 4.582 125.092 120.500 0.017 0.000 2.445 96 R HA 0.742 5.082 4.340 0.000 0.000 0.308 96 R C -1.426 174.748 176.300 -0.211 0.000 0.961 96 R CA -0.565 55.411 56.100 -0.207 0.000 0.862 96 R CB 1.242 31.470 30.300 -0.120 0.000 1.144 96 R HN 0.696 nan 8.270 nan 0.000 0.447 97 I N 2.692 123.070 120.570 -0.320 0.000 2.465 97 I HA 0.354 4.524 4.170 0.000 0.000 0.291 97 I C -0.513 175.482 176.117 -0.205 0.000 1.014 97 I CA -0.564 60.621 61.300 -0.191 0.000 1.093 97 I CB 2.117 40.036 38.000 -0.135 0.000 1.267 97 I HN 0.657 nan 8.210 nan 0.000 0.431 98 E N 4.871 124.999 120.200 -0.120 0.000 2.317 98 E HA 0.871 5.221 4.350 0.000 0.000 0.270 98 E C -1.756 174.817 176.600 -0.045 0.000 0.885 98 E CA -0.891 55.458 56.400 -0.085 0.000 0.760 98 E CB 2.363 32.024 29.700 -0.066 0.000 1.227 98 E HN 0.703 nan 8.360 nan 0.000 0.434 99 A N 2.298 125.105 122.820 -0.022 0.000 2.488 99 A HA 0.600 4.920 4.320 0.000 0.000 0.298 99 A C -1.164 176.429 177.584 0.015 0.000 1.044 99 A CA -0.598 51.436 52.037 -0.005 0.000 0.693 99 A CB 2.179 21.176 19.000 -0.005 0.000 1.272 99 A HN 0.458 nan 8.150 nan 0.000 0.402 100 T N 1.612 116.176 114.554 0.017 0.000 2.812 100 T HA 0.599 4.950 4.350 0.000 0.000 0.282 100 T C -0.765 173.955 174.700 0.033 0.000 0.990 100 T CA -0.322 61.798 62.100 0.033 0.000 0.960 100 T CB 1.322 70.205 68.868 0.024 0.000 0.948 100 T HN 0.618 nan 8.240 nan 0.000 0.438 101 V N 4.078 124.019 119.914 0.045 0.000 2.680 101 V HA 0.624 4.744 4.120 0.000 0.000 0.309 101 V C -0.332 175.795 176.094 0.055 0.000 1.052 101 V CA -0.893 61.432 62.300 0.042 0.000 0.908 101 V CB 2.108 33.953 31.823 0.037 0.000 1.001 101 V HN 0.752 nan 8.190 nan 0.000 0.431 102 K N 1.500 121.932 120.400 0.054 0.000 2.443 102 K HA 0.875 5.195 4.320 0.000 0.000 0.251 102 K C -0.789 175.857 176.600 0.076 0.000 0.972 102 K CA -0.684 55.646 56.287 0.072 0.000 0.833 102 K CB 2.501 35.041 32.500 0.066 0.000 1.317 102 K HN 0.743 nan 8.250 nan 0.000 0.441 103 T N 0.012 114.628 114.554 0.102 0.000 2.654 103 T HA 0.267 4.617 4.350 0.000 0.000 0.303 103 T C -2.063 172.707 174.700 0.118 0.000 1.656 103 T CA -0.813 61.341 62.100 0.091 0.000 0.971 103 T CB 1.318 70.215 68.868 0.049 0.000 1.811 103 T HN 0.532 nan 8.240 nan 0.000 0.483 104 K N 1.112 121.541 120.400 0.048 0.000 2.535 104 K HA 0.783 5.103 4.320 0.000 0.000 0.253 104 K C -1.065 175.491 176.600 -0.073 0.000 0.953 104 K CA -0.398 55.855 56.287 -0.057 0.000 0.863 104 K CB 0.925 33.345 32.500 -0.132 0.000 1.111 104 K HN 0.857 nan 8.250 nan 0.000 0.431 105 A N 3.171 125.942 122.820 -0.082 0.000 2.493 105 A HA 0.315 4.635 4.320 0.000 0.000 0.300 105 A C -0.665 176.865 177.584 -0.091 0.000 1.152 105 A CA -0.673 51.317 52.037 -0.079 0.000 0.643 105 A CB 0.943 19.909 19.000 -0.057 0.000 1.316 105 A HN 0.737 nan 8.150 nan 0.000 0.469 106 E N -0.114 120.024 120.200 -0.104 0.000 2.474 106 E HA 0.212 4.562 4.350 0.000 0.000 0.195 106 E C -0.543 175.968 176.600 -0.147 0.000 1.039 106 E CA 0.641 56.973 56.400 -0.114 0.000 0.881 106 E CB 0.456 30.088 29.700 -0.113 0.000 0.970 106 E HN 0.627 nan 8.360 nan 0.000 0.486 107 T N -0.948 113.514 114.554 -0.153 0.000 2.903 107 T HA 0.509 4.859 4.350 0.000 0.000 0.299 107 T C 0.259 174.910 174.700 -0.081 0.000 1.093 107 T CA -0.912 61.088 62.100 -0.167 0.000 1.002 107 T CB 1.864 70.544 68.868 -0.313 0.000 1.127 107 T HN 0.072 nan 8.240 nan 0.000 0.488 108 G N -0.133 108.634 108.800 -0.054 0.000 2.616 108 G HA2 0.479 4.439 3.960 0.000 0.000 0.268 108 G HA3 0.479 4.439 3.960 0.000 0.000 0.268 108 G C 0.521 175.419 174.900 -0.003 0.000 1.213 108 G CA -0.414 44.673 45.100 -0.022 0.000 0.926 108 G HN 1.145 nan 8.290 nan 0.000 0.523 109 V N -2.284 117.637 119.914 0.011 0.000 2.988 109 V HA 0.318 4.438 4.120 0.000 0.000 0.356 109 V C 1.093 177.198 176.094 0.018 0.000 1.380 109 V CA -0.134 62.178 62.300 0.021 0.000 1.184 109 V CB 0.003 31.846 31.823 0.033 0.000 1.204 109 V HN 0.564 nan 8.190 nan 0.000 0.530 110 E N 0.739 120.940 120.200 0.002 0.000 2.085 110 E HA -0.122 4.228 4.350 0.000 0.000 0.194 110 E C 1.994 178.592 176.600 -0.002 0.000 0.994 110 E CA 1.814 58.209 56.400 -0.007 0.000 0.801 110 E CB -0.253 29.417 29.700 -0.051 0.000 0.743 110 E HN 0.428 nan 8.360 nan 0.000 0.453 111 M N 0.357 119.956 119.600 -0.002 0.000 2.159 111 M HA -0.110 4.370 4.480 0.000 0.000 0.263 111 M C 1.836 178.141 176.300 0.008 0.000 1.063 111 M CA 1.410 56.711 55.300 0.001 0.000 1.110 111 M CB -0.754 31.849 32.600 0.004 0.000 1.374 111 M HN 0.005 nan 8.290 nan 0.000 0.411 112 E N 0.636 120.845 120.200 0.014 0.000 2.077 112 E HA -0.064 4.286 4.350 0.000 0.000 0.193 112 E C 2.164 178.773 176.600 0.016 0.000 0.989 112 E CA 1.694 58.104 56.400 0.016 0.000 0.800 112 E CB -0.424 29.290 29.700 0.022 0.000 0.746 112 E HN 0.500 nan 8.360 nan 0.000 0.452 113 A N 0.529 123.361 122.820 0.021 0.000 1.873 113 A HA -0.167 4.153 4.320 0.000 0.000 0.215 113 A C 2.104 179.698 177.584 0.016 0.000 1.186 113 A CA 1.450 53.501 52.037 0.023 0.000 0.616 113 A CB -0.355 18.669 19.000 0.040 0.000 0.823 113 A HN 0.125 nan 8.150 nan 0.000 0.442 114 M N -0.326 119.282 119.600 0.014 0.000 2.117 114 M HA -0.112 4.368 4.480 0.000 0.000 0.262 114 M C 2.200 178.502 176.300 0.004 0.000 1.065 114 M CA 2.044 57.349 55.300 0.009 0.000 1.114 114 M CB -1.857 30.746 32.600 0.004 0.000 1.361 114 M HN 0.441 nan 8.290 nan 0.000 0.408 115 T N 1.103 115.659 114.554 0.003 0.000 2.821 115 T HA -0.038 4.312 4.350 0.000 0.000 0.267 115 T C 1.921 176.621 174.700 0.001 0.000 1.046 115 T CA 1.490 63.590 62.100 0.002 0.000 1.139 115 T CB -0.304 68.566 68.868 0.003 0.000 0.871 115 T HN 0.480 nan 8.240 nan 0.000 0.454 116 A N 0.690 123.512 122.820 0.003 0.000 1.883 116 A HA -0.150 4.170 4.320 0.000 0.000 0.217 116 A C 2.705 180.285 177.584 -0.006 0.000 1.186 116 A CA 1.649 53.687 52.037 0.000 0.000 0.624 116 A CB -1.335 17.666 19.000 0.002 0.000 0.822 116 A HN 0.629 nan 8.150 nan 0.000 0.444 117 C N -1.184 118.109 119.300 -0.011 0.000 2.446 117 C HA 0.107 4.567 4.460 0.000 0.000 0.277 117 C C 3.340 178.320 174.990 -0.017 0.000 1.275 117 C CA 0.684 59.687 59.018 -0.025 0.000 1.727 117 C CB -1.336 26.383 27.740 -0.035 0.000 2.010 117 C HN 0.705 nan 8.230 nan 0.000 0.486 118 A N 0.280 123.096 122.820 -0.007 0.000 1.902 118 A HA -0.101 4.219 4.320 0.000 0.000 0.217 118 A C 2.254 179.838 177.584 -0.000 0.000 1.181 118 A CA 2.163 54.198 52.037 -0.003 0.000 0.623 118 A CB -0.694 18.304 19.000 -0.003 0.000 0.818 118 A HN 0.375 nan 8.150 nan 0.000 0.443 119 V N -0.285 119.630 119.914 0.001 0.000 2.453 119 V HA -0.162 3.958 4.120 0.000 0.000 0.247 119 V C 2.994 179.096 176.094 0.013 0.000 1.048 119 V CA 1.632 63.937 62.300 0.008 0.000 1.049 119 V CB -1.103 30.724 31.823 0.007 0.000 0.672 119 V HN 0.604 nan 8.190 nan 0.000 0.457 120 A N 0.220 123.044 122.820 0.006 0.000 1.902 120 A HA -0.102 4.218 4.320 0.000 0.000 0.217 120 A C 2.423 180.018 177.584 0.019 0.000 1.181 120 A CA 2.011 54.053 52.037 0.007 0.000 0.623 120 A CB -0.690 18.305 19.000 -0.007 0.000 0.818 120 A HN 0.547 nan 8.150 nan 0.000 0.443 121 A N -0.345 122.485 122.820 0.016 0.000 1.898 121 A HA -0.004 4.316 4.320 0.000 0.000 0.216 121 A C 2.143 179.769 177.584 0.069 0.000 1.181 121 A CA 1.410 53.468 52.037 0.036 0.000 0.620 121 A CB -0.579 18.434 19.000 0.023 0.000 0.819 121 A HN 0.460 nan 8.150 nan 0.000 0.442 122 L N -0.648 120.605 121.223 0.050 0.000 2.083 122 L HA -0.160 4.180 4.340 0.000 0.000 0.209 122 L C 2.699 179.645 176.870 0.127 0.000 1.083 122 L CA 1.711 56.594 54.840 0.071 0.000 0.752 122 L CB -0.611 41.467 42.059 0.030 0.000 0.899 122 L HN 0.348 nan 8.230 nan 0.000 0.433 123 T N -1.107 113.496 114.554 0.081 0.000 2.857 123 T HA -0.107 4.243 4.350 0.000 0.000 0.266 123 T C 1.996 176.740 174.700 0.073 0.000 1.048 123 T CA 0.960 63.101 62.100 0.069 0.000 1.139 123 T CB -0.050 68.842 68.868 0.039 0.000 0.874 123 T HN 0.043 nan 8.240 nan 0.000 0.455 124 V N 0.693 120.654 119.914 0.078 0.000 2.343 124 V HA -0.183 3.937 4.120 0.000 0.000 0.247 124 V C 2.009 178.157 176.094 0.089 0.000 1.051 124 V CA 1.615 63.956 62.300 0.068 0.000 1.036 124 V CB -0.684 31.181 31.823 0.070 0.000 0.654 124 V HN 0.514 nan 8.190 nan 0.000 0.451 125 Y N 1.482 121.789 120.300 0.012 0.000 2.145 125 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 125 Y C 2.366 178.273 175.900 0.010 0.000 1.145 125 Y CA 2.268 60.376 58.100 0.013 0.000 1.148 125 Y CB -0.441 38.028 38.460 0.015 0.000 0.981 125 Y HN 0.435 nan 8.280 nan 0.000 0.507 126 D N -0.656 119.806 120.400 0.105 0.000 2.149 126 D HA -0.198 4.442 4.640 0.000 0.000 0.198 126 D C 1.781 178.045 176.300 -0.061 0.000 0.990 126 D CA 1.644 55.651 54.000 0.012 0.000 0.839 126 D CB -0.071 40.770 40.800 0.070 0.000 0.948 126 D HN 0.274 nan 8.370 nan 0.000 0.460 127 M N -0.476 119.102 119.600 -0.037 0.000 2.558 127 M HA 0.120 4.600 4.480 0.000 0.000 0.255 127 M C 1.217 177.478 176.300 -0.065 0.000 1.113 127 M CA 0.628 55.904 55.300 -0.039 0.000 1.097 127 M CB 0.071 32.664 32.600 -0.012 0.000 1.426 127 M HN 0.195 nan 8.290 nan 0.000 0.488 128 L N -1.676 119.480 121.223 -0.112 0.000 3.039 128 L HA 0.121 4.461 4.340 0.000 0.000 0.269 128 L C 2.007 178.760 176.870 -0.195 0.000 1.169 128 L CA -0.081 54.689 54.840 -0.116 0.000 0.986 128 L CB 0.140 42.154 42.059 -0.074 0.000 1.377 128 L HN 0.131 nan 8.230 nan 0.000 0.575 129 K N 1.551 121.753 120.400 -0.331 0.000 2.077 129 K HA -0.284 4.036 4.320 0.000 0.000 0.213 129 K C 2.012 178.479 176.600 -0.222 0.000 1.051 129 K CA 2.043 58.062 56.287 -0.447 0.000 0.929 129 K CB -0.067 32.163 32.500 -0.450 0.000 0.715 129 K HN 0.349 nan 8.250 nan 0.000 0.451 130 A N 0.262 122.996 122.820 -0.143 0.000 2.024 130 A HA -0.126 4.194 4.320 0.000 0.000 0.220 130 A C 2.143 179.687 177.584 -0.067 0.000 1.164 130 A CA 1.934 53.921 52.037 -0.084 0.000 0.643 130 A CB -0.541 18.422 19.000 -0.060 0.000 0.806 130 A HN 0.507 nan 8.150 nan 0.000 0.451 131 A N -1.756 121.020 122.820 -0.074 0.000 1.935 131 A HA 0.406 4.726 4.320 0.000 0.000 0.214 131 A C 0.953 178.510 177.584 -0.044 0.000 1.178 131 A CA 1.159 53.167 52.037 -0.049 0.000 0.640 131 A CB 0.070 19.045 19.000 -0.042 0.000 0.825 131 A HN 0.424 nan 8.150 nan 0.000 0.447 132 S N -1.113 114.548 115.700 -0.064 0.000 2.626 132 S HA 0.280 4.750 4.470 0.000 0.000 0.275 132 S C -0.072 174.493 174.600 -0.058 0.000 1.175 132 S CA -0.706 57.471 58.200 -0.039 0.000 0.982 132 S CB 1.669 64.862 63.200 -0.011 0.000 1.093 132 S HN 0.352 nan 8.310 nan 0.000 0.472 133 K N 1.382 121.772 120.400 -0.015 0.000 2.365 133 K HA 0.037 4.357 4.320 0.000 0.000 0.197 133 K C 1.705 178.406 176.600 0.169 0.000 1.042 133 K CA 0.575 56.884 56.287 0.036 0.000 0.987 133 K CB 0.021 32.556 32.500 0.059 0.000 0.779 133 K HN 0.705 nan 8.250 nan 0.000 0.484 134 G N 1.481 110.349 108.800 0.113 0.000 2.920 134 G HA2 0.026 3.986 3.960 0.000 0.000 0.208 134 G HA3 0.026 3.986 3.960 0.000 0.000 0.208 134 G C 0.613 175.606 174.900 0.155 0.000 1.159 134 G CA -0.274 44.900 45.100 0.123 0.000 0.784 134 G HN 0.054 nan 8.290 nan 0.000 0.535 135 L N 0.936 122.285 121.223 0.211 0.000 2.543 135 L HA 0.099 4.439 4.340 0.000 0.000 0.285 135 L C -0.053 176.952 176.870 0.224 0.000 1.236 135 L CA 0.035 55.006 54.840 0.220 0.000 0.871 135 L CB 0.739 42.951 42.059 0.255 0.000 1.121 135 L HN -0.165 nan 8.230 nan 0.000 0.501 136 V N 4.633 124.627 119.914 0.134 0.000 2.495 136 V HA 0.392 4.512 4.120 0.000 0.000 0.298 136 V C 0.176 176.314 176.094 0.073 0.000 1.031 136 V CA -0.504 61.839 62.300 0.072 0.000 0.871 136 V CB 1.987 33.839 31.823 0.048 0.000 0.988 136 V HN 0.465 nan 8.190 nan 0.000 0.432 137 I N 4.610 125.197 120.570 0.027 0.000 2.352 137 I HA 0.440 4.610 4.170 0.000 0.000 0.290 137 I C 0.402 176.557 176.117 0.062 0.000 1.036 137 I CA 0.393 61.721 61.300 0.047 0.000 1.336 137 I CB 1.388 39.386 38.000 -0.004 0.000 1.407 137 I HN 0.798 nan 8.210 nan 0.000 0.497 138 S N 5.339 121.112 115.700 0.121 0.000 2.570 138 S HA 0.411 4.881 4.470 0.000 0.000 0.286 138 S C -0.474 174.256 174.600 0.216 0.000 1.099 138 S CA -0.699 57.576 58.200 0.124 0.000 0.913 138 S CB 2.113 65.361 63.200 0.080 0.000 1.085 138 S HN 0.582 nan 8.310 nan 0.000 0.480 139 Q N 0.034 119.928 119.800 0.157 0.000 2.452 139 Q HA -0.109 4.231 4.340 0.000 0.000 0.318 139 Q C -0.646 175.485 176.000 0.218 0.000 1.386 139 Q CA 0.462 56.385 55.803 0.200 0.000 0.872 139 Q CB -2.193 26.692 28.738 0.244 0.000 1.151 139 Q HN 0.749 nan 8.270 nan 0.000 0.417 140 V N 1.987 121.976 119.914 0.125 0.000 2.439 140 V HA 0.349 4.469 4.120 0.000 0.000 0.271 140 V C 0.986 177.132 176.094 0.086 0.000 1.040 140 V CA 0.528 62.877 62.300 0.082 0.000 1.002 140 V CB 0.612 32.461 31.823 0.043 0.000 1.000 140 V HN 0.453 nan 8.190 nan 0.000 0.477 141 R N 3.903 124.461 120.500 0.096 0.000 2.710 141 R HA 0.658 4.998 4.340 0.000 0.000 0.270 141 R C -1.740 174.638 176.300 0.129 0.000 1.021 141 R CA -1.127 55.041 56.100 0.114 0.000 0.889 141 R CB 1.535 31.926 30.300 0.152 0.000 1.243 141 R HN 0.427 nan 8.270 nan 0.000 0.464 142 L N 2.004 123.320 121.223 0.154 0.000 2.349 142 L HA 0.276 4.616 4.340 0.000 0.000 0.275 142 L C 0.216 177.316 176.870 0.384 0.000 1.115 142 L CA -0.054 54.915 54.840 0.215 0.000 0.820 142 L CB 0.983 43.112 42.059 0.117 0.000 1.135 142 L HN 0.811 nan 8.230 nan 0.000 0.445 143 L N 3.637 125.057 121.223 0.328 0.000 2.577 143 L HA 0.283 4.623 4.340 0.000 0.000 0.225 143 L C 0.092 177.145 176.870 0.305 0.000 1.053 143 L CA -0.140 54.854 54.840 0.258 0.000 0.866 143 L CB 0.094 42.246 42.059 0.154 0.000 1.132 143 L HN 0.628 nan 8.230 nan 0.000 0.486 144 H N 0.704 119.937 119.070 0.271 0.000 3.037 144 H HA 0.438 4.994 4.556 0.000 0.000 0.336 144 H C -1.783 173.710 175.328 0.275 0.000 1.323 144 H CA -0.655 55.545 56.048 0.253 0.000 1.159 144 H CB 2.439 32.259 29.762 0.097 0.000 1.882 144 H HN -0.012 nan 8.280 nan 0.000 0.535 145 K N 2.139 122.274 120.400 -0.442 0.000 2.598 145 K HA 0.764 5.084 4.320 0.000 0.000 0.271 145 K C -2.301 174.110 176.600 -0.316 0.000 0.947 145 K CA -0.208 55.968 56.287 -0.184 0.000 0.854 145 K CB 1.374 33.869 32.500 -0.009 0.000 1.401 145 K HN 0.747 nan 8.250 nan 0.000 0.415 146 A N 0.228 123.005 122.820 -0.072 0.000 2.610 146 A HA 0.844 5.164 4.320 0.000 0.000 0.291 146 A C 0.522 178.139 177.584 0.055 0.000 1.086 146 A CA -0.219 51.821 52.037 0.004 0.000 0.677 146 A CB 0.936 19.990 19.000 0.091 0.000 1.278 146 A HN 2.002 nan 8.150 nan 0.000 0.414 147 G N -0.904 107.932 108.800 0.060 0.000 2.238 147 G HA2 0.174 4.134 3.960 0.000 0.000 0.217 147 G HA3 0.174 4.134 3.960 0.000 0.000 0.217 147 G C 1.082 175.998 174.900 0.026 0.000 0.996 147 G CA 0.607 45.745 45.100 0.063 0.000 0.632 147 G HN 2.092 nan 8.290 nan 0.000 0.503 148 G N -0.326 108.481 108.800 0.011 0.000 2.535 148 G HA2 0.485 4.445 3.960 0.000 0.000 0.282 148 G HA3 0.485 4.445 3.960 0.000 0.000 0.282 148 G C 0.903 175.802 174.900 -0.003 0.000 1.350 148 G CA 0.649 45.744 45.100 -0.008 0.000 1.039 148 G HN 0.446 nan 8.290 nan 0.000 0.509 149 K N -0.930 119.462 120.400 -0.012 0.000 2.097 149 K HA -0.119 4.201 4.320 0.000 0.000 0.205 149 K C 2.527 179.128 176.600 0.003 0.000 1.050 149 K CA 1.785 58.068 56.287 -0.007 0.000 0.938 149 K CB -0.238 32.254 32.500 -0.013 0.000 0.718 149 K HN 0.439 nan 8.250 nan 0.000 0.442 150 S N -0.522 115.178 115.700 0.000 0.000 2.481 150 S HA 0.116 4.586 4.470 0.000 0.000 0.231 150 S C 1.205 175.826 174.600 0.036 0.000 0.996 150 S CA 0.335 58.544 58.200 0.015 0.000 0.942 150 S CB -0.403 62.797 63.200 0.000 0.000 0.768 150 S HN 0.659 nan 8.310 nan 0.000 0.520 151 G N 1.371 110.189 108.800 0.030 0.000 2.498 151 G HA2 -0.285 3.675 3.960 0.000 0.000 0.245 151 G HA3 -0.285 3.675 3.960 0.000 0.000 0.245 151 G C -0.486 174.444 174.900 0.049 0.000 1.204 151 G CA 0.025 45.150 45.100 0.041 0.000 0.933 151 G HN 0.654 nan 8.290 nan 0.000 0.574 152 E N -0.576 119.657 120.200 0.055 0.000 2.301 152 E HA 0.532 4.882 4.350 0.000 0.000 0.275 152 E C -0.852 175.803 176.600 0.091 0.000 1.030 152 E CA -0.659 55.762 56.400 0.036 0.000 0.852 152 E CB 0.767 30.502 29.700 0.058 0.000 1.060 152 E HN 0.680 nan 8.360 nan 0.000 0.401 153 W N 4.281 125.463 121.300 -0.196 0.000 2.998 153 W HA 0.484 5.144 4.660 0.000 0.000 0.335 153 W C -1.473 174.964 176.519 -0.137 0.000 1.110 153 W CA -0.804 56.464 57.345 -0.129 0.000 1.230 153 W CB 1.288 30.682 29.460 -0.109 0.000 1.405 153 W HN 0.477 nan 8.180 nan 0.000 0.493 154 R N 4.213 124.209 120.500 -0.840 0.000 2.626 154 R HA 0.455 4.795 4.340 0.000 0.000 0.274 154 R C -1.112 174.530 176.300 -1.096 0.000 1.031 154 R CA -1.018 54.675 56.100 -0.677 0.000 0.898 154 R CB 1.837 32.031 30.300 -0.175 0.000 1.222 154 R HN 0.687 nan 8.270 nan 0.000 0.455 155 R N 2.634 122.662 120.500 -0.787 0.000 2.316 155 R HA 0.108 4.448 4.340 0.000 0.000 0.314 155 R C -0.515 175.624 176.300 -0.267 0.000 1.069 155 R CA -0.029 55.763 56.100 -0.513 0.000 0.959 155 R CB 0.669 30.876 30.300 -0.156 0.000 0.987 155 R HN 0.524 nan 8.270 nan 0.000 0.446 156 E N 0.000 120.065 120.200 -0.224 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 156 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440