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 2oba_1_F DATA FIRST_RESID -2 DATA SEQUENCE GSHXELFKEF TFESAHRLPH VPEGHKCGRL HGHSFRVAIH IEGEVDPHTG DATA SEQUENCE WIRDFAEIKA IFKPIYEQLD HNYLNDIPGL ENPTSENLCR WIWQQLKPLL DATA SEQUENCE PELSKVRVHE TCTSGCEYRG D 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -2 G C 0.000 174.936 174.900 0.059 0.000 0.946 -2 G CA 0.000 45.126 45.100 0.043 0.000 0.502 -1 S N 1.138 116.869 115.700 0.051 0.000 2.558 -1 S HA 0.245 4.715 4.470 -0.001 0.000 0.288 -1 S C 0.476 175.129 174.600 0.089 0.000 1.318 -1 S CA 0.066 58.307 58.200 0.069 0.000 1.056 -1 S CB 0.666 63.895 63.200 0.048 0.000 0.853 -1 S HN 0.799 nan 8.310 nan 0.000 0.505 3 L N 4.262 125.547 121.223 0.104 0.000 2.322 3 L HA 0.757 5.096 4.340 -0.001 0.000 0.269 3 L C -0.472 176.482 176.870 0.139 0.000 1.012 3 L CA -1.101 53.798 54.840 0.097 0.000 0.815 3 L CB 1.197 43.260 42.059 0.006 0.000 1.295 3 L HN 0.553 nan 8.230 nan 0.000 0.438 4 F N 0.099 120.028 119.950 -0.036 0.000 2.619 4 F HA 0.743 5.269 4.527 -0.001 0.000 0.308 4 F C -1.063 174.605 175.800 -0.220 0.000 1.097 4 F CA -1.107 56.721 58.000 -0.286 0.000 0.953 4 F CB 1.700 40.195 39.000 -0.841 0.000 1.287 4 F HN 0.144 nan 8.300 nan 0.000 0.446 5 K N 2.139 122.511 120.400 -0.047 0.000 2.345 5 K HA 0.440 4.760 4.320 -0.001 0.000 0.255 5 K C -1.464 174.887 176.600 -0.414 0.000 0.934 5 K CA -0.357 55.746 56.287 -0.307 0.000 0.801 5 K CB 1.894 34.258 32.500 -0.226 0.000 1.137 5 K HN 0.844 nan 8.250 nan 0.000 0.424 6 E N 2.670 122.551 120.200 -0.532 0.000 2.204 6 E HA 0.508 4.857 4.350 -0.001 0.000 0.276 6 E C -1.074 175.089 176.600 -0.729 0.000 0.974 6 E CA -0.626 55.534 56.400 -0.400 0.000 0.815 6 E CB 0.897 30.542 29.700 -0.091 0.000 1.119 6 E HN 0.358 nan 8.360 nan 0.000 0.393 7 F N 0.119 120.165 119.950 0.160 0.000 2.588 7 F HA 0.409 4.936 4.527 -0.000 0.000 0.310 7 F C -0.193 175.824 175.800 0.362 0.000 1.082 7 F CA -0.853 57.297 58.000 0.251 0.000 0.929 7 F CB 2.292 41.523 39.000 0.386 0.000 1.254 7 F HN 0.139 nan 8.300 nan 0.000 0.455 8 T N 3.193 118.090 114.554 0.572 0.000 2.809 8 T HA 0.612 4.962 4.350 -0.001 0.000 0.284 8 T C -1.094 173.981 174.700 0.626 0.000 0.992 8 T CA -0.504 61.854 62.100 0.430 0.000 0.957 8 T CB 0.484 69.493 68.868 0.236 0.000 0.942 8 T HN 0.394 nan 8.240 nan 0.000 0.439 9 F N 0.260 120.452 119.950 0.402 0.000 2.495 9 F HA 0.732 5.259 4.527 0.000 0.000 0.327 9 F C -0.085 175.824 175.800 0.181 0.000 1.103 9 F CA -1.245 56.883 58.000 0.212 0.000 0.949 9 F CB 1.242 40.233 39.000 -0.016 0.000 1.142 9 F HN 0.185 nan 8.300 nan 0.000 0.457 10 E N 3.132 123.426 120.200 0.158 0.000 2.014 10 E HA 0.393 4.743 4.350 -0.001 0.000 0.275 10 E C -0.972 175.613 176.600 -0.025 0.000 0.997 10 E CA -0.337 56.047 56.400 -0.028 0.000 0.804 10 E CB 1.475 31.028 29.700 -0.245 0.000 1.090 10 E HN 0.693 nan 8.360 nan 0.000 0.401 11 S N 0.878 116.675 115.700 0.162 0.000 2.570 11 S HA 0.741 5.211 4.470 -0.001 0.000 0.286 11 S C -0.510 174.190 174.600 0.166 0.000 1.099 11 S CA -0.819 57.493 58.200 0.187 0.000 0.913 11 S CB 2.060 65.426 63.200 0.277 0.000 1.085 11 S HN 0.557 nan 8.310 nan 0.000 0.480 12 A N 1.741 124.645 122.820 0.140 0.000 2.303 12 A HA 0.859 5.178 4.320 -0.001 0.000 0.317 12 A C -0.333 177.440 177.584 0.316 0.000 1.149 12 A CA -0.470 51.669 52.037 0.169 0.000 0.822 12 A CB 0.270 19.354 19.000 0.140 0.000 1.131 12 A HN 1.107 nan 8.150 nan 0.000 0.493 13 H N -0.517 118.614 119.070 0.101 0.000 2.932 13 H HA 0.814 5.370 4.556 -0.001 0.000 0.307 13 H C -0.906 174.413 175.328 -0.015 0.000 1.391 13 H CA -1.194 54.905 56.048 0.086 0.000 1.130 13 H CB 1.220 30.993 29.762 0.019 0.000 1.836 13 H HN 0.820 nan 8.280 nan 0.000 0.522 14 R N 1.354 121.824 120.500 -0.049 0.000 2.707 14 R HA 0.435 4.775 4.340 -0.001 0.000 0.272 14 R C -1.779 174.399 176.300 -0.203 0.000 1.011 14 R CA -1.113 54.916 56.100 -0.118 0.000 0.893 14 R CB 1.878 32.226 30.300 0.079 0.000 1.233 14 R HN 0.504 nan 8.270 nan 0.000 0.464 15 L N 2.988 124.132 121.223 -0.131 0.000 2.259 15 L HA 0.346 4.685 4.340 -0.001 0.000 0.288 15 L C -1.465 175.348 176.870 -0.094 0.000 1.051 15 L CA -1.991 52.783 54.840 -0.110 0.000 0.824 15 L CB 1.553 43.594 42.059 -0.030 0.000 1.206 15 L HN 0.527 nan 8.230 nan 0.000 0.429 16 P HA -0.105 nan 4.420 nan 0.000 0.230 16 P C 0.704 177.868 177.300 -0.226 0.000 1.158 16 P CA 1.273 64.216 63.100 -0.263 0.000 0.769 16 P CB 0.171 31.616 31.700 -0.425 0.000 0.807 17 H N -1.229 117.839 119.070 -0.002 0.000 2.755 17 H HA 0.136 4.691 4.556 -0.001 0.000 0.273 17 H C 0.807 176.123 175.328 -0.020 0.000 1.055 17 H CA -0.587 55.455 56.048 -0.011 0.000 1.191 17 H CB 0.626 30.377 29.762 -0.018 0.000 1.536 17 H HN -0.054 nan 8.280 nan 0.000 0.529 18 V N 0.059 120.019 119.914 0.077 0.000 2.811 18 V HA 0.234 4.354 4.120 -0.001 0.000 0.302 18 V C -2.043 174.068 176.094 0.028 0.000 1.063 18 V CA -2.203 60.101 62.300 0.007 0.000 1.088 18 V CB 0.609 32.450 31.823 0.030 0.000 0.982 18 V HN -0.040 nan 8.190 nan 0.000 0.485 19 P HA -0.007 nan 4.420 nan 0.000 0.268 19 P C 0.963 178.300 177.300 0.062 0.000 1.189 19 P CA 0.623 63.735 63.100 0.021 0.000 0.771 19 P CB 0.306 32.005 31.700 -0.002 0.000 0.822 20 E N 0.866 121.095 120.200 0.048 0.000 2.171 20 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 20 E C 1.739 178.372 176.600 0.055 0.000 0.997 20 E CA 1.656 58.084 56.400 0.047 0.000 0.810 20 E CB -0.956 28.763 29.700 0.032 0.000 0.738 20 E HN 0.569 nan 8.360 nan 0.000 0.467 21 G N 0.392 109.231 108.800 0.064 0.000 2.603 21 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.214 21 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.214 21 G C 0.432 175.375 174.900 0.072 0.000 1.140 21 G CA -0.100 45.033 45.100 0.056 0.000 0.800 21 G HN 0.335 nan 8.290 nan 0.000 0.533 22 H N 1.471 120.541 119.070 0.001 0.000 3.001 22 H HA -0.003 4.553 4.556 -0.000 0.000 0.334 22 H C 1.780 177.102 175.328 -0.011 0.000 1.034 22 H CA 0.852 56.898 56.048 -0.003 0.000 1.420 22 H CB 0.976 30.741 29.762 0.005 0.000 1.405 22 H HN 0.349 nan 8.280 nan 0.000 0.593 23 K N 3.015 123.151 120.400 -0.440 0.000 2.147 23 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 23 K C 1.854 178.312 176.600 -0.237 0.000 1.049 23 K CA 1.542 57.650 56.287 -0.299 0.000 0.936 23 K CB -0.284 32.017 32.500 -0.332 0.000 0.722 23 K HN 0.375 nan 8.250 nan 0.000 0.446 24 C N 1.267 120.442 119.300 -0.209 0.000 2.419 24 C HA 0.020 4.480 4.460 -0.001 0.000 0.283 24 C C 2.582 177.673 174.990 0.169 0.000 1.373 24 C CA 0.892 59.950 59.018 0.066 0.000 1.781 24 C CB -1.281 26.591 27.740 0.220 0.000 1.886 24 C HN 0.786 nan 8.230 nan 0.000 0.520 25 G N -0.440 108.438 108.800 0.131 0.000 2.985 25 G HA2 0.084 4.043 3.960 -0.001 0.000 0.209 25 G HA3 0.084 4.043 3.960 -0.001 0.000 0.209 25 G C 0.696 175.650 174.900 0.090 0.000 1.165 25 G CA -0.192 44.967 45.100 0.100 0.000 0.776 25 G HN 0.487 nan 8.290 nan 0.000 0.541 26 R N -0.462 120.097 120.500 0.099 0.000 2.531 26 R HA 0.408 4.748 4.340 -0.001 0.000 0.273 26 R C -0.451 175.974 176.300 0.207 0.000 1.070 26 R CA -0.822 55.338 56.100 0.100 0.000 1.112 26 R CB 1.083 31.407 30.300 0.040 0.000 1.049 26 R HN 0.139 nan 8.270 nan 0.000 0.508 27 L N 5.159 126.455 121.223 0.121 0.000 2.477 27 L HA 0.106 4.446 4.340 -0.001 0.000 0.272 27 L C -0.199 176.757 176.870 0.144 0.000 1.157 27 L CA 0.963 55.859 54.840 0.093 0.000 0.889 27 L CB -0.172 41.875 42.059 -0.021 0.000 1.158 27 L HN 0.722 nan 8.230 nan 0.000 0.473 28 H N 2.846 121.944 119.070 0.048 0.000 3.318 28 H HA 0.891 5.446 4.556 -0.001 0.000 0.291 28 H C -0.819 174.504 175.328 -0.007 0.000 1.628 28 H CA -0.586 55.454 56.048 -0.014 0.000 1.202 28 H CB 1.300 31.030 29.762 -0.053 0.000 1.802 28 H HN 0.634 nan 8.280 nan 0.000 0.671 29 G N -0.828 107.832 108.800 -0.232 0.000 2.608 29 G HA2 0.497 4.457 3.960 -0.001 0.000 0.291 29 G HA3 0.497 4.457 3.960 -0.001 0.000 0.291 29 G C -2.017 172.450 174.900 -0.721 0.000 1.425 29 G CA -0.673 44.226 45.100 -0.335 0.000 0.787 29 G HN 0.805 nan 8.290 nan 0.000 0.484 30 H N -0.843 118.091 119.070 -0.226 0.000 3.017 30 H HA 0.444 5.000 4.556 -0.001 0.000 0.346 30 H C -0.884 174.234 175.328 -0.350 0.000 1.286 30 H CA -0.621 55.158 56.048 -0.448 0.000 1.120 30 H CB 1.960 31.079 29.762 -1.071 0.000 1.860 30 H HN 0.403 nan 8.280 nan 0.000 0.542 31 S N 1.964 117.570 115.700 -0.157 0.000 2.681 31 S HA 0.211 4.680 4.470 -0.001 0.000 0.313 31 S C -0.161 174.302 174.600 -0.228 0.000 1.137 31 S CA -0.452 57.675 58.200 -0.122 0.000 1.045 31 S CB -1.090 62.074 63.200 -0.060 0.000 1.208 31 S HN 0.198 nan 8.310 nan 0.000 0.523 32 F N 2.610 122.318 119.950 -0.404 0.000 2.456 32 F HA 0.298 4.826 4.527 0.000 0.000 0.358 32 F C 1.278 176.809 175.800 -0.448 0.000 1.095 32 F CA -0.326 57.321 58.000 -0.589 0.000 1.216 32 F CB 0.635 38.804 39.000 -1.386 0.000 1.125 32 F HN 0.224 nan 8.300 nan 0.000 0.549 33 R N 1.985 122.507 120.500 0.037 0.000 2.407 33 R HA 0.632 4.972 4.340 -0.001 0.000 0.303 33 R C -1.268 175.246 176.300 0.356 0.000 0.981 33 R CA -0.878 55.325 56.100 0.171 0.000 0.905 33 R CB 2.135 32.484 30.300 0.080 0.000 1.099 33 R HN 0.491 nan 8.270 nan 0.000 0.459 34 V N 2.092 122.287 119.914 0.468 0.000 2.604 34 V HA 0.778 4.898 4.120 -0.001 0.000 0.305 34 V C -1.069 175.256 176.094 0.386 0.000 1.043 34 V CA -0.489 62.109 62.300 0.497 0.000 0.888 34 V CB 1.757 33.968 31.823 0.646 0.000 0.995 34 V HN 0.893 nan 8.190 nan 0.000 0.429 35 A N 7.235 130.242 122.820 0.312 0.000 2.318 35 A HA 0.837 5.156 4.320 -0.001 0.000 0.317 35 A C -0.820 176.922 177.584 0.263 0.000 1.159 35 A CA -0.559 51.610 52.037 0.221 0.000 0.799 35 A CB 0.813 19.895 19.000 0.136 0.000 1.194 35 A HN 0.807 nan 8.150 nan 0.000 0.479 36 I N 3.608 124.288 120.570 0.183 0.000 2.321 36 I HA 0.305 4.475 4.170 -0.001 0.000 0.291 36 I C -0.130 176.069 176.117 0.136 0.000 0.998 36 I CA -0.137 61.262 61.300 0.166 0.000 1.227 36 I CB 1.036 39.060 38.000 0.041 0.000 1.368 36 I HN 0.632 nan 8.210 nan 0.000 0.466 37 H N 6.910 126.072 119.070 0.153 0.000 2.492 37 H HA 0.671 5.226 4.556 -0.001 0.000 0.345 37 H C -0.567 174.825 175.328 0.106 0.000 1.136 37 H CA -0.713 55.439 56.048 0.173 0.000 1.202 37 H CB 2.701 32.564 29.762 0.168 0.000 1.524 37 H HN 0.521 nan 8.280 nan 0.000 0.506 38 I N -1.140 119.542 120.570 0.185 0.000 2.934 38 I HA 0.579 4.749 4.170 -0.001 0.000 0.306 38 I C -0.924 175.239 176.117 0.078 0.000 1.110 38 I CA -0.912 60.443 61.300 0.093 0.000 1.019 38 I CB 3.026 41.034 38.000 0.014 0.000 1.227 38 I HN 0.465 nan 8.210 nan 0.000 0.434 39 E N 1.796 122.022 120.200 0.044 0.000 2.336 39 E HA 0.839 5.189 4.350 -0.001 0.000 0.267 39 E C -0.513 176.021 176.600 -0.110 0.000 0.906 39 E CA -1.033 55.344 56.400 -0.038 0.000 0.781 39 E CB 2.539 32.302 29.700 0.105 0.000 1.261 39 E HN 1.087 nan 8.360 nan 0.000 0.436 40 G N 0.873 109.453 108.800 -0.367 0.000 2.327 40 G HA2 0.049 4.009 3.960 -0.001 0.000 0.291 40 G HA3 0.049 4.009 3.960 -0.001 0.000 0.291 40 G C -1.476 173.279 174.900 -0.242 0.000 1.290 40 G CA -0.918 44.058 45.100 -0.207 0.000 0.857 40 G HN 0.398 nan 8.290 nan 0.000 0.520 41 E N -0.603 119.572 120.200 -0.042 0.000 2.301 41 E HA 0.465 4.815 4.350 -0.001 0.000 0.275 41 E C -0.148 176.455 176.600 0.004 0.000 1.030 41 E CA -0.539 55.866 56.400 0.008 0.000 0.852 41 E CB 2.151 31.885 29.700 0.057 0.000 1.060 41 E HN 0.300 nan 8.360 nan 0.000 0.401 42 V N 3.152 123.073 119.914 0.011 0.000 2.455 42 V HA -0.015 4.105 4.120 -0.001 0.000 0.273 42 V C 0.155 176.268 176.094 0.030 0.000 1.045 42 V CA -0.315 62.001 62.300 0.025 0.000 0.976 42 V CB 0.940 32.773 31.823 0.017 0.000 0.993 42 V HN 0.677 nan 8.190 nan 0.000 0.475 43 D N 6.408 126.834 120.400 0.043 0.000 2.425 43 D HA 0.157 4.797 4.640 -0.001 0.000 0.247 43 D C -1.491 174.806 176.300 -0.006 0.000 1.147 43 D CA -1.133 52.883 54.000 0.027 0.000 0.879 43 D CB 1.536 42.360 40.800 0.041 0.000 1.179 43 D HN 0.295 nan 8.370 nan 0.000 0.456 44 P HA -0.087 nan 4.420 nan 0.000 0.225 44 P C 0.278 177.580 177.300 0.003 0.000 1.148 44 P CA 1.056 64.158 63.100 0.004 0.000 0.779 44 P CB 0.201 31.913 31.700 0.020 0.000 0.780 45 H N -0.763 118.250 119.070 -0.095 0.000 2.355 45 H HA -0.005 4.550 4.556 -0.000 0.000 0.312 45 H C 1.824 177.022 175.328 -0.217 0.000 1.051 45 H CA 2.013 57.986 56.048 -0.126 0.000 1.389 45 H CB -0.530 29.171 29.762 -0.102 0.000 1.455 45 H HN -0.074 nan 8.280 nan 0.000 0.575 46 T N -2.527 111.809 114.554 -0.365 0.000 2.915 46 T HA 0.054 4.404 4.350 -0.001 0.000 0.269 46 T C 1.872 176.137 174.700 -0.725 0.000 1.071 46 T CA 1.064 62.737 62.100 -0.711 0.000 1.132 46 T CB -0.785 67.617 68.868 -0.777 0.000 0.878 46 T HN 0.677 nan 8.240 nan 0.000 0.479 47 G N 1.003 109.582 108.800 -0.368 0.000 2.155 47 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.257 47 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.257 47 G C -0.198 174.672 174.900 -0.050 0.000 0.983 47 G CA 0.460 45.439 45.100 -0.203 0.000 0.676 47 G HN 1.023 nan 8.290 nan 0.000 0.528 48 W N -1.869 119.363 121.300 -0.113 0.000 3.032 48 W HA 0.829 5.489 4.660 -0.001 0.000 0.341 48 W C 0.421 176.858 176.519 -0.137 0.000 1.202 48 W CA -1.902 55.351 57.345 -0.154 0.000 1.132 48 W CB -0.030 29.299 29.460 -0.219 0.000 1.465 48 W HN -0.062 nan 8.180 nan 0.000 0.576 49 I N 0.737 121.377 120.570 0.117 0.000 2.296 49 I HA 0.147 4.316 4.170 -0.001 0.000 0.242 49 I C 0.807 176.899 176.117 -0.042 0.000 1.087 49 I CA 0.831 62.136 61.300 0.007 0.000 1.393 49 I CB -0.033 37.909 38.000 -0.097 0.000 1.093 49 I HN 0.420 nan 8.210 nan 0.000 0.421 50 R N 0.643 120.936 120.500 -0.346 0.000 2.579 50 R HA 0.121 4.460 4.340 -0.001 0.000 0.260 50 R C -1.430 174.195 176.300 -1.125 0.000 1.103 50 R CA -0.641 55.137 56.100 -0.537 0.000 0.942 50 R CB 1.241 31.360 30.300 -0.301 0.000 1.251 50 R HN -0.079 nan 8.270 nan 0.000 0.450 51 D N 3.685 123.187 120.400 -1.497 0.000 2.493 51 D HA -0.059 4.581 4.640 -0.001 0.000 0.240 51 D C 0.763 176.588 176.300 -0.793 0.000 1.142 51 D CA 0.348 53.370 54.000 -1.630 0.000 0.872 51 D CB 0.453 40.602 40.800 -1.085 0.000 1.173 51 D HN 0.424 nan 8.370 nan 0.000 0.467 52 F N 2.736 122.368 119.950 -0.530 0.000 2.184 52 F HA -0.219 4.308 4.527 0.000 0.000 0.301 52 F C 2.478 178.163 175.800 -0.192 0.000 1.076 52 F CA 1.374 59.194 58.000 -0.300 0.000 1.295 52 F CB -0.827 38.020 39.000 -0.255 0.000 1.026 52 F HN 0.536 nan 8.300 nan 0.000 0.494 53 A N -0.645 122.159 122.820 -0.027 0.000 2.014 53 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 53 A C 2.153 179.734 177.584 -0.004 0.000 1.163 53 A CA 1.399 53.439 52.037 0.005 0.000 0.652 53 A CB -0.634 18.362 19.000 -0.006 0.000 0.808 53 A HN 0.410 nan 8.150 nan 0.000 0.449 54 E N -0.158 119.996 120.200 -0.077 0.000 2.047 54 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 54 E C 1.806 178.404 176.600 -0.004 0.000 0.987 54 E CA 1.267 57.634 56.400 -0.056 0.000 0.799 54 E CB -0.270 29.361 29.700 -0.114 0.000 0.752 54 E HN 0.703 nan 8.360 nan 0.000 0.449 55 I N 1.255 121.831 120.570 0.009 0.000 2.194 55 I HA -0.345 3.825 4.170 -0.001 0.000 0.246 55 I C 2.587 178.820 176.117 0.194 0.000 1.093 55 I CA 1.303 62.657 61.300 0.090 0.000 1.355 55 I CB -0.310 37.763 38.000 0.122 0.000 1.046 55 I HN 0.052 nan 8.210 nan 0.000 0.413 56 K N 1.376 121.928 120.400 0.255 0.000 2.057 56 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 56 K C 2.222 178.893 176.600 0.117 0.000 1.049 56 K CA 1.557 58.028 56.287 0.307 0.000 0.931 56 K CB -0.137 32.546 32.500 0.305 0.000 0.714 56 K HN 0.305 nan 8.250 nan 0.000 0.440 57 A N 1.169 124.033 122.820 0.073 0.000 1.930 57 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 57 A C 2.051 179.646 177.584 0.018 0.000 1.175 57 A CA 1.273 53.328 52.037 0.030 0.000 0.627 57 A CB -0.471 18.539 19.000 0.017 0.000 0.815 57 A HN 0.352 nan 8.150 nan 0.000 0.443 58 I N -2.154 118.436 120.570 0.034 0.000 2.202 58 I HA -0.191 3.979 4.170 -0.001 0.000 0.242 58 I C 2.304 178.451 176.117 0.050 0.000 1.091 58 I CA 1.335 62.651 61.300 0.027 0.000 1.368 58 I CB -0.315 37.699 38.000 0.023 0.000 1.058 58 I HN 0.382 nan 8.210 nan 0.000 0.410 59 F N 1.956 121.823 119.950 -0.138 0.000 2.234 59 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 59 F C 2.414 178.111 175.800 -0.172 0.000 1.087 59 F CA 1.334 59.203 58.000 -0.218 0.000 1.340 59 F CB -0.388 38.336 39.000 -0.459 0.000 1.031 59 F HN -0.118 nan 8.300 nan 0.000 0.500 60 K N 0.354 120.657 120.400 -0.161 0.000 2.097 60 K HA -0.241 4.078 4.320 -0.001 0.000 0.214 60 K C -0.738 175.768 176.600 -0.156 0.000 1.052 60 K CA 2.403 58.600 56.287 -0.150 0.000 0.932 60 K CB -1.297 31.169 32.500 -0.057 0.000 0.716 60 K HN 0.195 nan 8.250 nan 0.000 0.455 61 P HA -0.115 nan 4.420 nan 0.000 0.217 61 P C 1.144 178.324 177.300 -0.201 0.000 1.150 61 P CA 1.282 64.301 63.100 -0.135 0.000 0.832 61 P CB 0.011 31.651 31.700 -0.101 0.000 0.787 62 I N -2.108 118.260 120.570 -0.336 0.000 2.163 62 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 62 I C 2.518 178.302 176.117 -0.555 0.000 1.081 62 I CA 1.274 62.334 61.300 -0.401 0.000 1.353 62 I CB -0.914 36.801 38.000 -0.475 0.000 1.054 62 I HN -0.130 nan 8.210 nan 0.000 0.407 63 Y N 1.917 121.553 120.300 -1.106 0.000 2.139 63 Y HA -0.350 4.200 4.550 -0.001 0.000 0.282 63 Y C 2.399 178.075 175.900 -0.374 0.000 1.179 63 Y CA 2.095 59.712 58.100 -0.806 0.000 1.161 63 Y CB -0.225 37.820 38.460 -0.691 0.000 0.970 63 Y HN 0.162 nan 8.280 nan 0.000 0.511 64 E N -0.511 119.538 120.200 -0.251 0.000 2.274 64 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 64 E C 2.167 178.642 176.600 -0.207 0.000 0.996 64 E CA 0.880 57.165 56.400 -0.192 0.000 0.840 64 E CB -0.024 29.652 29.700 -0.040 0.000 0.772 64 E HN 0.642 nan 8.360 nan 0.000 0.491 65 Q N -0.182 119.496 119.800 -0.205 0.000 2.084 65 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 65 Q C 2.121 177.960 176.000 -0.269 0.000 0.978 65 Q CA 1.036 56.739 55.803 -0.167 0.000 0.844 65 Q CB 0.057 28.758 28.738 -0.061 0.000 0.898 65 Q HN 0.343 nan 8.270 nan 0.000 0.426 66 L N 0.110 121.073 121.223 -0.433 0.000 2.068 66 L HA -0.023 4.317 4.340 -0.001 0.000 0.204 66 L C 0.939 177.567 176.870 -0.404 0.000 1.076 66 L CA 0.143 54.625 54.840 -0.597 0.000 0.753 66 L CB -0.185 41.186 42.059 -1.146 0.000 0.910 66 L HN 0.146 nan 8.230 nan 0.000 0.439 67 D N -0.888 119.240 120.400 -0.452 0.000 2.389 67 D HA 0.027 4.667 4.640 -0.001 0.000 0.247 67 D C 0.056 176.370 176.300 0.023 0.000 1.128 67 D CA -0.057 53.822 54.000 -0.201 0.000 0.884 67 D CB 0.288 40.789 40.800 -0.498 0.000 1.194 67 D HN 0.161 nan 8.370 nan 0.000 0.441 68 H N 1.176 120.243 119.070 -0.006 0.000 2.713 68 H HA -0.190 4.366 4.556 -0.001 0.000 0.311 68 H C -0.669 174.661 175.328 0.002 0.000 1.175 68 H CA 0.991 57.048 56.048 0.015 0.000 1.143 68 H CB -1.239 28.531 29.762 0.012 0.000 1.434 68 H HN 0.331 nan 8.280 nan 0.000 0.418 69 N N -0.775 117.954 118.700 0.048 0.000 2.647 69 N HA 0.200 4.939 4.740 -0.001 0.000 0.266 69 N C -1.189 174.375 175.510 0.091 0.000 1.373 69 N CA -0.752 52.324 53.050 0.043 0.000 0.807 69 N CB 1.279 39.749 38.487 -0.029 0.000 1.513 69 N HN 0.051 nan 8.380 nan 0.000 0.505 70 Y N 2.214 122.481 120.300 -0.055 0.000 2.425 70 Y HA 0.286 4.836 4.550 -0.001 0.000 0.347 70 Y C 1.296 177.142 175.900 -0.090 0.000 0.976 70 Y CA -0.339 57.730 58.100 -0.052 0.000 1.190 70 Y CB -0.077 38.360 38.460 -0.039 0.000 1.136 70 Y HN 0.514 nan 8.280 nan 0.000 0.517 71 L N 3.799 124.894 121.223 -0.213 0.000 2.079 71 L HA -0.303 4.037 4.340 -0.001 0.000 0.210 71 L C 1.504 178.069 176.870 -0.508 0.000 1.081 71 L CA 1.675 56.297 54.840 -0.363 0.000 0.752 71 L CB -0.373 41.510 42.059 -0.294 0.000 0.896 71 L HN 0.568 nan 8.230 nan 0.000 0.433 72 N N 0.085 118.318 118.700 -0.779 0.000 2.205 72 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 72 N C 1.293 176.508 175.510 -0.491 0.000 1.015 72 N CA 1.278 53.922 53.050 -0.676 0.000 0.862 72 N CB -0.275 37.712 38.487 -0.833 0.000 0.986 72 N HN 0.284 nan 8.380 nan 0.000 0.429 73 D N 0.100 120.201 120.400 -0.499 0.000 2.350 73 D HA 0.015 4.654 4.640 -0.001 0.000 0.216 73 D C 0.136 176.327 176.300 -0.182 0.000 0.968 73 D CA 0.380 54.248 54.000 -0.221 0.000 0.894 73 D CB -0.030 40.720 40.800 -0.083 0.000 0.909 73 D HN 0.339 nan 8.370 nan 0.000 0.520 74 I N 2.120 122.533 120.570 -0.261 0.000 2.416 74 I HA 0.113 4.283 4.170 -0.001 0.000 0.288 74 I C -2.126 173.882 176.117 -0.182 0.000 1.051 74 I CA -1.945 59.212 61.300 -0.238 0.000 1.375 74 I CB 0.863 38.607 38.000 -0.426 0.000 1.407 74 I HN -0.339 nan 8.210 nan 0.000 0.516 75 P HA 0.069 nan 4.420 nan 0.000 0.264 75 P C 0.821 178.194 177.300 0.121 0.000 1.193 75 P CA 0.604 63.719 63.100 0.025 0.000 0.763 75 P CB 0.688 32.428 31.700 0.066 0.000 0.810 76 G N 2.642 111.495 108.800 0.089 0.000 2.232 76 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.226 76 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.226 76 G C 0.276 175.184 174.900 0.015 0.000 0.996 76 G CA -0.252 44.966 45.100 0.196 0.000 0.626 76 G HN 0.508 nan 8.290 nan 0.000 0.509 77 L N 0.820 121.924 121.223 -0.198 0.000 3.209 77 L HA 0.363 4.703 4.340 -0.001 0.000 0.279 77 L C 1.358 178.095 176.870 -0.222 0.000 1.301 77 L CA -0.195 54.460 54.840 -0.308 0.000 1.004 77 L CB 0.739 42.435 42.059 -0.605 0.000 1.402 77 L HN 0.135 nan 8.230 nan 0.000 0.577 78 E N -0.031 120.087 120.200 -0.136 0.000 2.418 78 E HA -0.085 4.265 4.350 -0.001 0.000 0.197 78 E C 0.504 177.019 176.600 -0.141 0.000 1.026 78 E CA 0.504 56.828 56.400 -0.127 0.000 0.862 78 E CB -0.001 29.660 29.700 -0.064 0.000 0.799 78 E HN 0.180 nan 8.360 nan 0.000 0.518 79 N N 0.086 118.720 118.700 -0.110 0.000 2.727 79 N HA 0.129 4.869 4.740 -0.001 0.000 0.252 79 N C -2.802 172.670 175.510 -0.062 0.000 1.283 79 N CA -2.116 50.877 53.050 -0.096 0.000 0.782 79 N CB 0.968 39.452 38.487 -0.005 0.000 1.199 79 N HN -0.219 nan 8.380 nan 0.000 0.520 80 P HA 0.166 nan 4.420 nan 0.000 0.219 80 P C -0.083 177.313 177.300 0.160 0.000 1.832 80 P CA -0.144 62.958 63.100 0.004 0.000 1.014 80 P CB -0.550 31.154 31.700 0.005 0.000 1.939 81 T N -2.278 112.338 114.554 0.103 0.000 2.816 81 T HA 0.197 4.547 4.350 -0.001 0.000 0.282 81 T C 1.486 176.289 174.700 0.171 0.000 0.993 81 T CA -0.248 61.946 62.100 0.156 0.000 0.994 81 T CB 0.395 69.316 68.868 0.089 0.000 1.025 81 T HN -0.027 nan 8.240 nan 0.000 0.529 82 S N 0.565 116.377 115.700 0.186 0.000 2.370 82 S HA -0.130 4.340 4.470 -0.001 0.000 0.226 82 S C 1.982 176.637 174.600 0.092 0.000 1.033 82 S CA 1.635 59.931 58.200 0.158 0.000 1.011 82 S CB -0.549 62.723 63.200 0.120 0.000 0.852 82 S HN 0.838 nan 8.310 nan 0.000 0.457 83 E N 1.698 121.928 120.200 0.050 0.000 2.023 83 E HA -0.120 4.230 4.350 -0.001 0.000 0.196 83 E C 1.992 178.573 176.600 -0.032 0.000 1.003 83 E CA 1.344 57.737 56.400 -0.012 0.000 0.809 83 E CB -0.225 29.462 29.700 -0.023 0.000 0.755 83 E HN 0.316 nan 8.360 nan 0.000 0.449 84 N N 0.161 118.865 118.700 0.007 0.000 2.223 84 N HA -0.128 4.611 4.740 -0.001 0.000 0.185 84 N C 1.628 177.191 175.510 0.088 0.000 1.016 84 N CA 0.577 53.640 53.050 0.022 0.000 0.863 84 N CB -0.239 38.261 38.487 0.022 0.000 0.983 84 N HN 0.081 nan 8.380 nan 0.000 0.429 85 L N 0.357 121.633 121.223 0.088 0.000 2.156 85 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 85 L C 2.094 179.115 176.870 0.251 0.000 1.095 85 L CA 1.183 56.106 54.840 0.138 0.000 0.770 85 L CB -0.745 41.361 42.059 0.078 0.000 0.914 85 L HN 0.120 nan 8.230 nan 0.000 0.439 86 C N -0.562 118.843 119.300 0.175 0.000 2.462 86 C HA -0.122 4.338 4.460 -0.001 0.000 0.278 86 C C 2.961 178.081 174.990 0.216 0.000 1.253 86 C CA 1.021 60.163 59.018 0.206 0.000 1.713 86 C CB -0.689 27.119 27.740 0.113 0.000 2.049 86 C HN 0.618 nan 8.230 nan 0.000 0.477 87 R N -0.994 119.474 120.500 -0.052 0.000 2.105 87 R HA -0.212 4.128 4.340 -0.001 0.000 0.239 87 R C 2.093 178.537 176.300 0.240 0.000 1.135 87 R CA 2.129 58.167 56.100 -0.104 0.000 0.967 87 R CB -0.442 29.693 30.300 -0.274 0.000 0.861 87 R HN 0.737 nan 8.270 nan 0.000 0.442 88 W N 0.694 122.040 121.300 0.076 0.000 2.408 88 W HA -0.044 4.616 4.660 -0.001 0.000 0.311 88 W C 1.655 178.253 176.519 0.132 0.000 1.190 88 W CA 1.374 58.769 57.345 0.083 0.000 1.321 88 W CB -0.249 29.223 29.460 0.021 0.000 1.143 88 W HN -0.006 nan 8.180 nan 0.000 0.501 89 I N 0.001 120.853 120.570 0.470 0.000 2.151 89 I HA -0.390 3.780 4.170 -0.001 0.000 0.243 89 I C 2.494 178.715 176.117 0.174 0.000 1.080 89 I CA 1.829 63.315 61.300 0.309 0.000 1.339 89 I CB -0.999 37.277 38.000 0.461 0.000 1.039 89 I HN 0.283 nan 8.210 nan 0.000 0.409 90 W N 2.014 123.400 121.300 0.142 0.000 2.315 90 W HA -0.273 4.386 4.660 -0.001 0.000 0.323 90 W C 2.480 179.014 176.519 0.025 0.000 1.233 90 W CA 1.860 59.287 57.345 0.136 0.000 1.267 90 W CB -0.590 29.064 29.460 0.324 0.000 1.160 90 W HN 0.252 nan 8.180 nan 0.000 0.474 91 Q N -0.466 119.475 119.800 0.236 0.000 2.152 91 Q HA -0.274 4.066 4.340 -0.001 0.000 0.206 91 Q C 2.235 178.126 176.000 -0.181 0.000 0.985 91 Q CA 1.853 57.684 55.803 0.046 0.000 0.863 91 Q CB -0.293 28.441 28.738 -0.007 0.000 0.904 91 Q HN 0.322 nan 8.270 nan 0.000 0.422 92 Q N -0.200 119.392 119.800 -0.348 0.000 2.123 92 Q HA -0.084 4.256 4.340 -0.001 0.000 0.199 92 Q C 1.981 177.834 176.000 -0.245 0.000 0.966 92 Q CA 0.776 56.343 55.803 -0.392 0.000 0.845 92 Q CB -0.165 28.178 28.738 -0.658 0.000 0.907 92 Q HN 0.259 nan 8.270 nan 0.000 0.439 93 L N 0.850 121.945 121.223 -0.214 0.000 2.209 93 L HA -0.015 4.325 4.340 -0.001 0.000 0.207 93 L C 2.122 178.826 176.870 -0.277 0.000 1.094 93 L CA 1.399 56.130 54.840 -0.181 0.000 0.790 93 L CB -0.434 41.547 42.059 -0.130 0.000 0.932 93 L HN -0.034 nan 8.230 nan 0.000 0.447 94 K N 0.455 120.604 120.400 -0.418 0.000 2.032 94 K HA -0.105 4.215 4.320 -0.001 0.000 0.209 94 K C -0.662 175.794 176.600 -0.240 0.000 1.048 94 K CA 1.812 57.817 56.287 -0.470 0.000 0.927 94 K CB -1.482 30.667 32.500 -0.585 0.000 0.712 94 K HN 0.191 nan 8.250 nan 0.000 0.441 95 P HA -0.105 nan 4.420 nan 0.000 0.219 95 P C 0.728 177.971 177.300 -0.095 0.000 1.146 95 P CA 1.177 64.214 63.100 -0.105 0.000 0.808 95 P CB 0.047 31.695 31.700 -0.087 0.000 0.779 96 L N -2.596 118.561 121.223 -0.109 0.000 2.416 96 L HA 0.128 4.468 4.340 -0.001 0.000 0.216 96 L C 0.811 177.634 176.870 -0.080 0.000 1.098 96 L CA 0.259 55.049 54.840 -0.082 0.000 0.840 96 L CB -0.051 41.963 42.059 -0.075 0.000 0.981 96 L HN -0.051 nan 8.230 nan 0.000 0.462 97 L N 0.396 121.552 121.223 -0.111 0.000 2.489 97 L HA 0.412 4.752 4.340 -0.001 0.000 0.257 97 L C -2.172 174.619 176.870 -0.132 0.000 1.215 97 L CA -1.590 53.186 54.840 -0.106 0.000 0.915 97 L CB 1.037 43.033 42.059 -0.105 0.000 1.146 97 L HN -0.245 nan 8.230 nan 0.000 0.494 98 P HA -0.158 nan 4.420 nan 0.000 0.218 98 P C 0.903 178.162 177.300 -0.068 0.000 1.148 98 P CA 1.147 64.198 63.100 -0.081 0.000 0.822 98 P CB 0.182 31.857 31.700 -0.042 0.000 0.784 99 E N -0.104 120.065 120.200 -0.051 0.000 2.516 99 E HA -0.087 4.262 4.350 -0.001 0.000 0.199 99 E C 0.600 177.186 176.600 -0.022 0.000 1.069 99 E CA -0.013 56.376 56.400 -0.019 0.000 0.876 99 E CB -0.870 28.822 29.700 -0.013 0.000 0.843 99 E HN 0.198 nan 8.360 nan 0.000 0.530 100 L N 2.701 123.858 121.223 -0.111 0.000 2.578 100 L HA -0.090 4.249 4.340 -0.001 0.000 0.279 100 L C 0.856 177.716 176.870 -0.018 0.000 1.227 100 L CA 0.826 55.566 54.840 -0.167 0.000 0.900 100 L CB 0.799 42.555 42.059 -0.504 0.000 1.144 100 L HN 0.116 nan 8.230 nan 0.000 0.496 101 S N 2.376 118.180 115.700 0.173 0.000 2.593 101 S HA 0.332 4.801 4.470 -0.001 0.000 0.235 101 S C 0.365 175.199 174.600 0.390 0.000 1.059 101 S CA -0.333 58.055 58.200 0.312 0.000 0.953 101 S CB 0.190 63.512 63.200 0.204 0.000 0.897 101 S HN 0.615 nan 8.310 nan 0.000 0.507 102 K N 0.664 121.305 120.400 0.403 0.000 2.557 102 K HA 0.603 4.922 4.320 -0.001 0.000 0.257 102 K C -2.205 174.610 176.600 0.359 0.000 0.933 102 K CA -0.498 55.947 56.287 0.263 0.000 0.820 102 K CB 2.476 34.891 32.500 -0.143 0.000 1.330 102 K HN 0.057 nan 8.250 nan 0.000 0.432 103 V N 3.443 123.581 119.914 0.374 0.000 2.495 103 V HA 0.565 4.685 4.120 -0.001 0.000 0.298 103 V C -0.640 175.603 176.094 0.248 0.000 1.031 103 V CA -0.769 61.746 62.300 0.359 0.000 0.871 103 V CB 1.649 33.746 31.823 0.456 0.000 0.988 103 V HN 0.705 nan 8.190 nan 0.000 0.432 104 R N 3.167 123.805 120.500 0.230 0.000 2.513 104 R HA 0.791 5.131 4.340 -0.001 0.000 0.301 104 R C -1.943 174.441 176.300 0.139 0.000 0.968 104 R CA -0.339 55.833 56.100 0.120 0.000 0.872 104 R CB 2.020 32.406 30.300 0.143 0.000 1.177 104 R HN 0.547 nan 8.270 nan 0.000 0.444 105 V N 4.629 124.548 119.914 0.007 0.000 2.540 105 V HA 0.416 4.536 4.120 -0.001 0.000 0.302 105 V C -0.688 175.318 176.094 -0.145 0.000 1.035 105 V CA -0.740 61.624 62.300 0.107 0.000 0.873 105 V CB 1.886 33.841 31.823 0.219 0.000 0.992 105 V HN 0.801 nan 8.190 nan 0.000 0.428 106 H N 3.856 122.996 119.070 0.117 0.000 2.708 106 H HA 0.230 4.786 4.556 -0.000 0.000 0.320 106 H C 0.514 175.795 175.328 -0.079 0.000 0.991 106 H CA -0.222 55.837 56.048 0.017 0.000 1.243 106 H CB 1.861 31.618 29.762 -0.008 0.000 1.446 106 H HN 0.913 nan 8.280 nan 0.000 0.502 107 E N 2.322 122.466 120.200 -0.093 0.000 2.107 107 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 107 E C 0.595 176.852 176.600 -0.571 0.000 0.982 107 E CA 1.000 57.087 56.400 -0.522 0.000 0.809 107 E CB 0.363 29.764 29.700 -0.498 0.000 0.756 107 E HN 0.535 nan 8.360 nan 0.000 0.459 108 T N -3.753 110.649 114.554 -0.253 0.000 2.858 108 T HA 0.334 4.684 4.350 -0.001 0.000 0.285 108 T C 0.757 175.431 174.700 -0.044 0.000 1.052 108 T CA -0.530 61.486 62.100 -0.139 0.000 1.009 108 T CB 1.136 69.951 68.868 -0.089 0.000 1.241 108 T HN 0.146 nan 8.240 nan 0.000 0.542 109 C N 1.277 120.554 119.300 -0.039 0.000 2.472 109 C HA 0.149 4.609 4.460 -0.001 0.000 0.278 109 C C 2.201 177.187 174.990 -0.008 0.000 1.447 109 C CA 1.200 60.199 59.018 -0.031 0.000 1.773 109 C CB -1.603 26.116 27.740 -0.035 0.000 1.793 109 C HN 1.015 nan 8.230 nan 0.000 0.544 110 T N -2.650 111.905 114.554 0.002 0.000 3.252 110 T HA 0.307 4.656 4.350 -0.001 0.000 0.286 110 T C 0.091 174.807 174.700 0.027 0.000 1.013 110 T CA 0.246 62.354 62.100 0.014 0.000 0.914 110 T CB -0.054 68.816 68.868 0.003 0.000 1.131 110 T HN 0.448 nan 8.240 nan 0.000 0.529 111 S N -0.769 114.958 115.700 0.046 0.000 2.671 111 S HA 0.947 5.417 4.470 -0.001 0.000 0.277 111 S C -0.450 174.180 174.600 0.052 0.000 1.165 111 S CA -0.477 57.742 58.200 0.032 0.000 0.822 111 S CB 1.754 64.950 63.200 -0.006 0.000 1.150 111 S HN 1.064 nan 8.310 nan 0.000 0.479 112 G N -1.099 107.679 108.800 -0.036 0.000 2.519 112 G HA2 0.549 4.509 3.960 -0.001 0.000 0.292 112 G HA3 0.549 4.509 3.960 -0.001 0.000 0.292 112 G C -1.668 173.148 174.900 -0.140 0.000 1.507 112 G CA -0.126 44.858 45.100 -0.194 0.000 0.806 112 G HN 1.328 nan 8.290 nan 0.000 0.523 113 C N 0.104 119.294 119.300 -0.183 0.000 2.888 113 C HA 0.887 5.347 4.460 -0.001 0.000 0.308 113 C C -0.915 174.040 174.990 -0.059 0.000 1.213 113 C CA -0.448 58.526 59.018 -0.073 0.000 1.461 113 C CB 1.454 29.186 27.740 -0.013 0.000 1.934 113 C HN 0.963 nan 8.230 nan 0.000 0.474 114 E N 2.813 123.010 120.200 -0.004 0.000 2.274 114 E HA 0.528 4.877 4.350 -0.001 0.000 0.269 114 E C -2.217 174.439 176.600 0.094 0.000 0.891 114 E CA -0.384 56.026 56.400 0.016 0.000 0.784 114 E CB 1.558 31.234 29.700 -0.040 0.000 1.225 114 E HN 0.647 nan 8.360 nan 0.000 0.412 115 Y N 2.862 123.129 120.300 -0.055 0.000 2.499 115 Y HA 0.506 5.055 4.550 -0.001 0.000 0.347 115 Y C -0.343 175.427 175.900 -0.216 0.000 0.987 115 Y CA -0.932 57.092 58.100 -0.128 0.000 1.044 115 Y CB 1.692 40.096 38.460 -0.094 0.000 1.245 115 Y HN 0.590 nan 8.280 nan 0.000 0.461 116 R N 2.801 122.692 120.500 -1.015 0.000 2.590 116 R HA 0.417 4.757 4.340 -0.001 0.000 0.410 116 R C -0.026 175.208 176.300 -1.776 0.000 1.010 116 R CA 0.157 55.625 56.100 -1.053 0.000 1.155 116 R CB 0.763 30.793 30.300 -0.451 0.000 1.455 116 R HN 0.990 nan 8.270 nan 0.000 0.567 117 G N 1.331 108.346 108.800 -2.975 0.000 2.795 117 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.664 117 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.664 117 G C -1.033 173.354 174.900 -0.855 0.000 1.381 117 G CA -0.704 43.088 45.100 -2.180 0.000 0.853 117 G HN 0.168 nan 8.290 nan 0.000 0.545 118 D N 0.000 120.207 120.400 -0.322 0.000 6.856 118 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 118 D CA 0.000 53.938 54.000 -0.103 0.000 0.868 118 D CB 0.000 40.806 40.800 0.011 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683