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 1f3u_1_E DATA FIRST_RESID 2 DATA SEQUENCE AERGELDLTG AKQNTGVWLV KVPKYLSQQW AKASGRGEVG KLRIAKTQGR DATA SEQUENCE TEVSFTLNED LANIHDIGGK PASVSAPREH PFVLQSVGGQ TLTVFTESSS DATA SEQUENCE DKLSLEGIVV QRAECRPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 E N 0.983 121.182 120.200 -0.000 0.000 2.322 3 E HA 0.529 4.877 4.350 -0.003 0.000 0.257 3 E C 0.282 176.882 176.600 -0.001 0.000 1.155 3 E CA -0.875 55.525 56.400 -0.001 0.000 0.936 3 E CB 0.795 30.494 29.700 -0.002 0.000 1.130 3 E HN 0.665 nan 8.360 nan 0.000 0.465 4 R N -0.202 120.298 120.500 -0.000 0.000 2.522 4 R HA 0.123 4.461 4.340 -0.003 0.000 0.284 4 R C 0.688 176.986 176.300 -0.003 0.000 1.032 4 R CA 1.378 57.478 56.100 0.000 0.000 1.049 4 R CB -0.275 30.025 30.300 0.001 0.000 0.956 4 R HN 0.906 nan 8.270 nan 0.000 0.422 5 G N 2.653 111.451 108.800 -0.004 0.000 2.176 5 G HA2 -0.329 3.630 3.960 -0.003 0.000 0.253 5 G HA3 -0.329 3.630 3.960 -0.003 0.000 0.253 5 G C -0.020 174.868 174.900 -0.018 0.000 0.979 5 G CA 0.435 45.528 45.100 -0.011 0.000 0.641 5 G HN 0.679 nan 8.290 nan 0.000 0.530 6 E N -0.034 120.158 120.200 -0.013 0.000 2.313 6 E HA 0.584 4.932 4.350 -0.003 0.000 0.272 6 E C -0.278 176.310 176.600 -0.019 0.000 1.038 6 E CA -0.997 55.392 56.400 -0.017 0.000 0.863 6 E CB 0.757 30.451 29.700 -0.010 0.000 1.060 6 E HN 0.310 nan 8.360 nan 0.000 0.402 7 L N 4.765 125.969 121.223 -0.030 0.000 2.257 7 L HA 0.250 4.588 4.340 -0.003 0.000 0.290 7 L C -0.582 176.281 176.870 -0.011 0.000 1.044 7 L CA -0.252 54.569 54.840 -0.032 0.000 0.810 7 L CB 1.147 43.165 42.059 -0.070 0.000 1.193 7 L HN 0.527 nan 8.230 nan 0.000 0.425 8 D N 4.471 124.874 120.400 0.006 0.000 2.417 8 D HA 0.051 4.690 4.640 -0.003 0.000 0.250 8 D C 0.595 176.903 176.300 0.014 0.000 1.166 8 D CA 0.251 54.257 54.000 0.011 0.000 0.881 8 D CB 0.978 41.789 40.800 0.018 0.000 1.164 8 D HN 0.668 nan 8.370 nan 0.000 0.467 9 L N 3.077 124.305 121.223 0.009 0.000 2.640 9 L HA 0.025 4.363 4.340 -0.003 0.000 0.230 9 L C 2.150 179.029 176.870 0.015 0.000 1.123 9 L CA -0.167 54.680 54.840 0.011 0.000 0.900 9 L CB 0.035 42.096 42.059 0.004 0.000 1.146 9 L HN 0.349 nan 8.230 nan 0.000 0.484 10 T N 0.573 115.136 114.554 0.014 0.000 2.580 10 T HA -0.217 4.131 4.350 -0.003 0.000 0.265 10 T C 2.063 176.773 174.700 0.017 0.000 1.063 10 T CA 1.914 64.022 62.100 0.013 0.000 1.170 10 T CB -0.636 68.239 68.868 0.012 0.000 0.863 10 T HN 0.541 nan 8.240 nan 0.000 0.418 11 G N 1.285 110.097 108.800 0.021 0.000 2.597 11 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.222 11 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.222 11 G C 1.745 176.661 174.900 0.026 0.000 1.135 11 G CA 1.324 46.438 45.100 0.024 0.000 0.759 11 G HN 0.675 nan 8.290 nan 0.000 0.595 12 A N -0.319 122.518 122.820 0.029 0.000 1.975 12 A HA 0.253 4.571 4.320 -0.003 0.000 0.215 12 A C 2.219 179.816 177.584 0.022 0.000 1.170 12 A CA 1.826 53.881 52.037 0.029 0.000 0.656 12 A CB -0.169 18.850 19.000 0.032 0.000 0.821 12 A HN 0.244 nan 8.150 nan 0.000 0.449 13 K N 0.686 121.096 120.400 0.018 0.000 2.281 13 K HA -0.133 4.185 4.320 -0.003 0.000 0.203 13 K C 1.549 178.156 176.600 0.013 0.000 1.046 13 K CA 1.601 57.896 56.287 0.013 0.000 0.938 13 K CB -0.169 32.337 32.500 0.010 0.000 0.737 13 K HN 0.815 nan 8.250 nan 0.000 0.458 14 Q N -0.408 119.401 119.800 0.014 0.000 2.201 14 Q HA 0.206 4.544 4.340 -0.003 0.000 0.236 14 Q C -0.580 175.430 176.000 0.016 0.000 0.857 14 Q CA -0.339 55.471 55.803 0.013 0.000 1.025 14 Q CB 0.075 28.819 28.738 0.010 0.000 1.124 14 Q HN 0.027 nan 8.270 nan 0.000 0.473 15 N N 2.034 120.746 118.700 0.020 0.000 2.686 15 N HA -0.114 4.624 4.740 -0.003 0.000 0.261 15 N C -1.023 174.504 175.510 0.028 0.000 1.001 15 N CA 1.283 54.349 53.050 0.026 0.000 0.764 15 N CB -0.678 37.825 38.487 0.025 0.000 0.898 15 N HN 0.400 nan 8.380 nan 0.000 0.544 16 T N 0.362 114.932 114.554 0.027 0.000 2.779 16 T HA 0.349 4.698 4.350 -0.003 0.000 0.296 16 T C 1.106 175.829 174.700 0.038 0.000 0.938 16 T CA -0.118 61.996 62.100 0.025 0.000 1.119 16 T CB 1.345 70.224 68.868 0.018 0.000 0.891 16 T HN 0.357 nan 8.240 nan 0.000 0.526 17 G N 1.809 110.636 108.800 0.044 0.000 2.367 17 G HA2 0.635 4.593 3.960 -0.003 0.000 0.314 17 G HA3 0.635 4.593 3.960 -0.003 0.000 0.314 17 G C -0.353 174.593 174.900 0.078 0.000 1.130 17 G CA -0.660 44.486 45.100 0.077 0.000 0.864 17 G HN 0.823 nan 8.290 nan 0.000 0.486 18 V N -1.675 118.318 119.914 0.132 0.000 3.160 18 V HA 0.837 4.955 4.120 -0.003 0.000 0.310 18 V C -1.460 174.846 176.094 0.354 0.000 1.181 18 V CA -1.593 60.790 62.300 0.139 0.000 1.047 18 V CB 1.985 33.859 31.823 0.086 0.000 1.068 18 V HN 0.641 nan 8.190 nan 0.000 0.441 19 W N 1.356 122.674 121.300 0.031 0.000 2.627 19 W HA 0.824 5.483 4.660 -0.001 0.000 0.339 19 W C -0.684 175.849 176.519 0.025 0.000 1.058 19 W CA -1.229 56.141 57.345 0.042 0.000 1.223 19 W CB 1.772 31.279 29.460 0.078 0.000 1.389 19 W HN 0.675 nan 8.180 nan 0.000 0.541 20 L N 3.509 124.849 121.223 0.196 0.000 2.319 20 L HA 0.706 5.044 4.340 -0.003 0.000 0.281 20 L C -1.213 175.679 176.870 0.036 0.000 1.005 20 L CA -0.656 54.238 54.840 0.089 0.000 0.828 20 L CB 1.101 43.181 42.059 0.036 0.000 1.227 20 L HN 0.100 nan 8.230 nan 0.000 0.415 21 V N 4.948 124.877 119.914 0.025 0.000 2.487 21 V HA 0.448 4.566 4.120 -0.003 0.000 0.298 21 V C -0.131 175.891 176.094 -0.120 0.000 1.028 21 V CA -0.902 61.351 62.300 -0.078 0.000 0.860 21 V CB 1.633 33.431 31.823 -0.041 0.000 0.991 21 V HN 0.716 nan 8.190 nan 0.000 0.427 22 K N 3.469 123.760 120.400 -0.182 0.000 2.258 22 K HA 0.656 4.974 4.320 -0.003 0.000 0.284 22 K C -1.209 175.249 176.600 -0.237 0.000 1.051 22 K CA -0.261 55.924 56.287 -0.171 0.000 0.923 22 K CB 1.319 33.729 32.500 -0.149 0.000 1.046 22 K HN 0.521 nan 8.250 nan 0.000 0.474 23 V N 6.076 125.843 119.914 -0.245 0.000 2.604 23 V HA 0.342 4.460 4.120 -0.003 0.000 0.305 23 V C -2.256 173.606 176.094 -0.388 0.000 1.043 23 V CA -2.082 60.000 62.300 -0.364 0.000 0.888 23 V CB 1.591 33.145 31.823 -0.449 0.000 0.995 23 V HN 0.845 nan 8.190 nan 0.000 0.429 24 P HA 0.210 nan 4.420 nan 0.000 0.268 24 P C 0.583 177.578 177.300 -0.509 0.000 1.205 24 P CA -0.362 62.462 63.100 -0.460 0.000 0.771 24 P CB 0.637 31.945 31.700 -0.654 0.000 0.858 25 K N 1.993 122.215 120.400 -0.297 0.000 2.103 25 K HA -0.175 4.143 4.320 -0.003 0.000 0.207 25 K C 1.939 178.410 176.600 -0.215 0.000 1.048 25 K CA 1.844 57.998 56.287 -0.222 0.000 0.930 25 K CB -0.972 31.469 32.500 -0.099 0.000 0.716 25 K HN 0.666 nan 8.250 nan 0.000 0.444 26 Y N -0.619 119.597 120.300 -0.140 0.000 2.274 26 Y HA -0.050 4.498 4.550 -0.003 0.000 0.290 26 Y C 1.956 177.735 175.900 -0.200 0.000 1.145 26 Y CA 0.753 58.781 58.100 -0.120 0.000 1.203 26 Y CB -0.754 37.672 38.460 -0.057 0.000 0.984 26 Y HN -0.096 nan 8.280 nan 0.000 0.533 27 L N 0.444 121.179 121.223 -0.814 0.000 2.095 27 L HA -0.143 4.195 4.340 -0.003 0.000 0.204 27 L C 2.654 178.906 176.870 -1.030 0.000 1.080 27 L CA 1.663 55.984 54.840 -0.865 0.000 0.759 27 L CB -0.557 40.784 42.059 -1.197 0.000 0.914 27 L HN 0.546 nan 8.230 nan 0.000 0.439 28 S N -1.217 113.934 115.700 -0.915 0.000 2.402 28 S HA -0.233 4.235 4.470 -0.003 0.000 0.229 28 S C 1.729 176.185 174.600 -0.240 0.000 1.021 28 S CA 0.817 58.628 58.200 -0.648 0.000 0.974 28 S CB -0.337 62.623 63.200 -0.400 0.000 0.800 28 S HN 0.492 nan 8.310 nan 0.000 0.484 29 Q N 0.952 120.636 119.800 -0.193 0.000 2.119 29 Q HA -0.087 4.251 4.340 -0.003 0.000 0.201 29 Q C 2.528 178.526 176.000 -0.003 0.000 0.972 29 Q CA 1.427 57.198 55.803 -0.055 0.000 0.847 29 Q CB -0.248 28.477 28.738 -0.022 0.000 0.903 29 Q HN 0.713 nan 8.270 nan 0.000 0.433 30 Q N -0.625 119.158 119.800 -0.029 0.000 2.119 30 Q HA -0.158 4.180 4.340 -0.003 0.000 0.201 30 Q C 1.735 177.851 176.000 0.194 0.000 0.972 30 Q CA 0.927 56.770 55.803 0.067 0.000 0.847 30 Q CB -0.007 28.781 28.738 0.083 0.000 0.903 30 Q HN 0.481 nan 8.270 nan 0.000 0.433 31 W N 0.411 121.704 121.300 -0.010 0.000 2.374 31 W HA -0.024 4.635 4.660 -0.002 0.000 0.288 31 W C 2.222 178.734 176.519 -0.013 0.000 1.218 31 W CA 0.807 58.142 57.345 -0.016 0.000 1.245 31 W CB -0.866 28.554 29.460 -0.066 0.000 1.126 31 W HN 0.150 nan 8.180 nan 0.000 0.545 32 A N -0.068 122.874 122.820 0.204 0.000 2.178 32 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 32 A C 1.863 179.499 177.584 0.086 0.000 1.157 32 A CA 1.435 53.540 52.037 0.114 0.000 0.689 32 A CB -0.452 18.590 19.000 0.070 0.000 0.787 32 A HN 0.082 nan 8.150 nan 0.000 0.465 33 K N -0.065 120.395 120.400 0.099 0.000 2.418 33 K HA 0.281 4.599 4.320 -0.003 0.000 0.195 33 K C 0.642 177.280 176.600 0.063 0.000 1.035 33 K CA 0.672 57.001 56.287 0.071 0.000 1.003 33 K CB -0.083 32.457 32.500 0.068 0.000 0.793 33 K HN 0.389 nan 8.250 nan 0.000 0.494 34 A N 0.682 123.547 122.820 0.075 0.000 2.362 34 A HA 0.403 4.721 4.320 -0.003 0.000 0.276 34 A C -0.199 177.401 177.584 0.026 0.000 1.153 34 A CA -0.324 51.740 52.037 0.045 0.000 0.813 34 A CB 0.374 19.395 19.000 0.034 0.000 1.081 34 A HN 0.135 nan 8.150 nan 0.000 0.507 35 S N 1.418 117.127 115.700 0.016 0.000 2.646 35 S HA 0.672 5.140 4.470 -0.003 0.000 0.276 35 S C 1.400 176.000 174.600 -0.001 0.000 1.222 35 S CA 0.139 58.344 58.200 0.009 0.000 1.014 35 S CB 1.271 64.477 63.200 0.010 0.000 0.991 35 S HN 2.043 nan 8.310 nan 0.000 0.533 36 G N 2.377 111.175 108.800 -0.003 0.000 2.672 36 G HA2 -0.430 3.528 3.960 -0.003 0.000 0.332 36 G HA3 -0.430 3.528 3.960 -0.003 0.000 0.332 36 G C 1.014 175.904 174.900 -0.017 0.000 1.213 36 G CA 1.157 46.252 45.100 -0.009 0.000 0.980 36 G HN 0.721 nan 8.290 nan 0.000 0.548 37 R N 1.674 122.161 120.500 -0.020 0.000 2.117 37 R HA 0.103 4.441 4.340 -0.003 0.000 0.243 37 R C 2.054 178.330 176.300 -0.041 0.000 1.143 37 R CA 2.342 58.424 56.100 -0.029 0.000 0.968 37 R CB -0.872 29.411 30.300 -0.028 0.000 0.863 37 R HN 2.393 nan 8.270 nan 0.000 0.444 38 G N 0.603 109.382 108.800 -0.036 0.000 2.171 38 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.238 38 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.238 38 G C -0.688 174.166 174.900 -0.076 0.000 1.039 38 G CA 0.232 45.301 45.100 -0.051 0.000 0.759 38 G HN 0.504 nan 8.290 nan 0.000 0.501 39 E N -0.448 119.718 120.200 -0.057 0.000 2.415 39 E HA 0.302 4.651 4.350 -0.003 0.000 0.263 39 E C 1.540 178.110 176.600 -0.051 0.000 0.995 39 E CA 0.527 56.890 56.400 -0.061 0.000 0.915 39 E CB 1.158 30.835 29.700 -0.038 0.000 0.951 39 E HN 0.775 nan 8.360 nan 0.000 0.449 40 V N 0.074 119.945 119.914 -0.072 0.000 3.562 40 V HA 0.495 4.613 4.120 -0.003 0.000 0.270 40 V C 0.689 176.864 176.094 0.135 0.000 1.418 40 V CA 0.597 62.894 62.300 -0.004 0.000 1.033 40 V CB 0.503 32.154 31.823 -0.287 0.000 0.820 40 V HN 0.755 nan 8.190 nan 0.000 0.441 41 G N 0.116 108.954 108.800 0.062 0.000 2.455 41 G HA2 0.362 4.320 3.960 -0.003 0.000 0.223 41 G HA3 0.362 4.320 3.960 -0.003 0.000 0.223 41 G C -1.754 173.066 174.900 -0.134 0.000 1.226 41 G CA -0.556 44.491 45.100 -0.088 0.000 0.948 41 G HN 0.247 nan 8.290 nan 0.000 0.478 42 K N -0.753 119.434 120.400 -0.354 0.000 2.502 42 K HA 0.639 4.957 4.320 -0.003 0.000 0.257 42 K C -1.717 174.782 176.600 -0.168 0.000 0.938 42 K CA -0.768 55.407 56.287 -0.187 0.000 0.819 42 K CB 2.932 35.342 32.500 -0.151 0.000 1.333 42 K HN 0.360 nan 8.250 nan 0.000 0.434 43 L N 2.248 123.456 121.223 -0.026 0.000 2.295 43 L HA 0.434 4.772 4.340 -0.003 0.000 0.285 43 L C -0.906 175.928 176.870 -0.059 0.000 1.035 43 L CA -0.095 54.741 54.840 -0.007 0.000 0.806 43 L CB 1.094 43.166 42.059 0.021 0.000 1.214 43 L HN 0.473 nan 8.230 nan 0.000 0.426 44 R N 5.604 126.059 120.500 -0.076 0.000 2.387 44 R HA 0.649 4.988 4.340 -0.003 0.000 0.314 44 R C -1.135 175.136 176.300 -0.048 0.000 0.958 44 R CA -0.434 55.632 56.100 -0.056 0.000 0.846 44 R CB 1.525 31.797 30.300 -0.048 0.000 1.147 44 R HN 0.570 nan 8.270 nan 0.000 0.447 45 I N 2.405 122.963 120.570 -0.020 0.000 2.410 45 I HA 0.431 4.599 4.170 -0.003 0.000 0.286 45 I C -0.386 175.736 176.117 0.008 0.000 1.009 45 I CA -0.722 60.582 61.300 0.006 0.000 1.111 45 I CB 1.950 39.975 38.000 0.041 0.000 1.262 45 I HN 0.612 nan 8.210 nan 0.000 0.443 46 A N 6.895 129.720 122.820 0.009 0.000 2.303 46 A HA 0.683 5.001 4.320 -0.003 0.000 0.320 46 A C -0.568 177.026 177.584 0.016 0.000 1.192 46 A CA -0.691 51.352 52.037 0.010 0.000 0.821 46 A CB 0.886 19.890 19.000 0.006 0.000 1.188 46 A HN 0.677 nan 8.150 nan 0.000 0.492 47 K N 2.027 122.436 120.400 0.015 0.000 2.425 47 K HA 0.452 4.770 4.320 -0.003 0.000 0.259 47 K C -0.263 176.345 176.600 0.014 0.000 0.978 47 K CA -0.341 55.956 56.287 0.017 0.000 0.883 47 K CB 1.822 34.334 32.500 0.021 0.000 1.110 47 K HN 0.812 nan 8.250 nan 0.000 0.436 48 T N -0.076 114.486 114.554 0.013 0.000 2.944 48 T HA 0.149 4.497 4.350 -0.003 0.000 0.284 48 T C -0.028 174.678 174.700 0.011 0.000 1.010 48 T CA -0.736 61.370 62.100 0.011 0.000 1.025 48 T CB 1.456 70.330 68.868 0.010 0.000 1.079 48 T HN 0.359 nan 8.240 nan 0.000 0.516 49 Q N 0.885 120.691 119.800 0.010 0.000 2.263 49 Q HA 0.430 4.768 4.340 -0.003 0.000 0.270 49 Q C 1.261 177.267 176.000 0.009 0.000 1.104 49 Q CA 1.640 57.449 55.803 0.009 0.000 0.909 49 Q CB -0.475 28.268 28.738 0.008 0.000 1.214 49 Q HN 1.333 nan 8.270 nan 0.000 0.400 50 G N 3.648 112.454 108.800 0.010 0.000 2.175 50 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.244 50 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.244 50 G C -0.252 174.654 174.900 0.010 0.000 0.982 50 G CA -0.071 45.035 45.100 0.010 0.000 0.641 50 G HN 0.512 nan 8.290 nan 0.000 0.527 51 R N -0.326 120.181 120.500 0.012 0.000 2.626 51 R HA 0.693 5.031 4.340 -0.003 0.000 0.274 51 R C -1.286 175.024 176.300 0.016 0.000 1.031 51 R CA -0.403 55.705 56.100 0.014 0.000 0.898 51 R CB 1.537 31.845 30.300 0.013 0.000 1.222 51 R HN 0.142 nan 8.270 nan 0.000 0.455 52 T N 1.989 116.554 114.554 0.018 0.000 2.890 52 T HA 0.355 4.703 4.350 -0.003 0.000 0.295 52 T C -0.763 173.951 174.700 0.024 0.000 0.993 52 T CA -0.631 61.482 62.100 0.023 0.000 0.979 52 T CB 1.680 70.564 68.868 0.027 0.000 0.967 52 T HN 0.344 nan 8.240 nan 0.000 0.441 53 E N 2.000 122.214 120.200 0.023 0.000 2.158 53 E HA 0.613 4.961 4.350 -0.003 0.000 0.271 53 E C -0.877 175.728 176.600 0.010 0.000 0.911 53 E CA -0.762 55.653 56.400 0.025 0.000 0.767 53 E CB 1.916 31.631 29.700 0.024 0.000 1.120 53 E HN 0.263 nan 8.360 nan 0.000 0.405 54 V N 2.372 122.285 119.914 -0.003 0.000 2.680 54 V HA 0.601 4.719 4.120 -0.003 0.000 0.309 54 V C -0.299 175.687 176.094 -0.180 0.000 1.052 54 V CA -0.562 61.667 62.300 -0.117 0.000 0.908 54 V CB 1.735 33.454 31.823 -0.172 0.000 1.001 54 V HN 0.826 nan 8.190 nan 0.000 0.431 55 S N 3.531 119.087 115.700 -0.240 0.000 2.596 55 S HA 0.821 5.290 4.470 -0.003 0.000 0.270 55 S C -1.329 173.259 174.600 -0.021 0.000 1.155 55 S CA -0.670 57.491 58.200 -0.064 0.000 0.827 55 S CB 2.211 65.450 63.200 0.064 0.000 1.130 55 S HN 0.719 nan 8.310 nan 0.000 0.467 56 F N 0.968 120.993 119.950 0.124 0.000 2.532 56 F HA 0.765 5.290 4.527 -0.004 0.000 0.321 56 F C -0.873 175.080 175.800 0.255 0.000 1.089 56 F CA -0.005 58.108 58.000 0.187 0.000 0.926 56 F CB 2.272 41.495 39.000 0.372 0.000 1.168 56 F HN 0.752 nan 8.300 nan 0.000 0.459 57 T N 6.588 120.618 114.554 -0.873 0.000 2.921 57 T HA 0.449 4.797 4.350 -0.003 0.000 0.297 57 T C -0.489 173.749 174.700 -0.771 0.000 1.013 57 T CA -0.596 61.208 62.100 -0.493 0.000 0.990 57 T CB 1.433 70.181 68.868 -0.200 0.000 1.023 57 T HN 0.526 nan 8.240 nan 0.000 0.447 58 L N 3.398 124.485 121.223 -0.227 0.000 2.467 58 L HA 0.269 4.608 4.340 -0.003 0.000 0.270 58 L C 0.964 177.813 176.870 -0.034 0.000 1.205 58 L CA -0.723 54.121 54.840 0.007 0.000 0.828 58 L CB 0.252 42.455 42.059 0.240 0.000 1.101 58 L HN 0.739 nan 8.230 nan 0.000 0.479 59 N N 0.437 119.139 118.700 0.004 0.000 2.482 59 N HA 0.002 4.740 4.740 -0.003 0.000 0.260 59 N C 0.400 175.924 175.510 0.022 0.000 1.236 59 N CA -0.402 52.644 53.050 -0.006 0.000 0.938 59 N CB 0.423 38.909 38.487 -0.001 0.000 1.128 59 N HN 0.540 nan 8.380 nan 0.000 0.448 60 E N -0.115 120.093 120.200 0.013 0.000 2.118 60 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 60 E C 0.441 177.057 176.600 0.026 0.000 0.992 60 E CA 1.454 57.868 56.400 0.023 0.000 0.804 60 E CB -0.132 29.578 29.700 0.017 0.000 0.741 60 E HN 0.631 nan 8.360 nan 0.000 0.458 61 D N 0.875 121.288 120.400 0.022 0.000 2.097 61 D HA -0.129 4.509 4.640 -0.003 0.000 0.195 61 D C 2.126 178.440 176.300 0.022 0.000 0.989 61 D CA 0.791 54.804 54.000 0.022 0.000 0.827 61 D CB -0.237 40.574 40.800 0.019 0.000 0.966 61 D HN 0.152 nan 8.370 nan 0.000 0.456 62 L N 0.614 121.860 121.223 0.039 0.000 2.093 62 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 62 L C 2.417 179.302 176.870 0.025 0.000 1.085 62 L CA 0.883 55.755 54.840 0.053 0.000 0.755 62 L CB -0.289 41.839 42.059 0.114 0.000 0.904 62 L HN -0.024 nan 8.230 nan 0.000 0.435 63 A N -0.277 122.563 122.820 0.034 0.000 2.015 63 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 63 A C 1.716 179.234 177.584 -0.111 0.000 1.163 63 A CA 1.321 53.362 52.037 0.007 0.000 0.646 63 A CB -0.385 18.653 19.000 0.063 0.000 0.806 63 A HN 0.424 nan 8.150 nan 0.000 0.448 64 N N -0.164 118.496 118.700 -0.066 0.000 2.461 64 N HA 0.130 4.868 4.740 -0.003 0.000 0.188 64 N C -0.018 175.409 175.510 -0.139 0.000 1.134 64 N CA 0.282 53.303 53.050 -0.048 0.000 0.878 64 N CB -0.045 38.470 38.487 0.046 0.000 0.972 64 N HN 0.486 nan 8.380 nan 0.000 0.456 65 I N 1.535 121.971 120.570 -0.223 0.000 2.352 65 I HA 0.075 4.244 4.170 -0.003 0.000 0.290 65 I C 0.177 176.103 176.117 -0.319 0.000 1.036 65 I CA -0.014 61.196 61.300 -0.151 0.000 1.336 65 I CB 0.438 38.402 38.000 -0.060 0.000 1.407 65 I HN 0.005 nan 8.210 nan 0.000 0.497 66 H N 4.099 123.190 119.070 0.033 0.000 2.797 66 H HA 0.360 4.914 4.556 -0.003 0.000 0.372 66 H C -0.910 174.431 175.328 0.021 0.000 1.168 66 H CA -0.823 55.241 56.048 0.026 0.000 1.163 66 H CB 1.924 31.697 29.762 0.019 0.000 1.778 66 H HN 0.450 nan 8.280 nan 0.000 0.551 67 D N 0.682 121.175 120.400 0.155 0.000 2.371 67 D HA 0.057 4.695 4.640 -0.003 0.000 0.242 67 D C 0.785 177.129 176.300 0.072 0.000 1.218 67 D CA -0.341 53.710 54.000 0.085 0.000 0.945 67 D CB 1.114 41.951 40.800 0.062 0.000 1.137 67 D HN 0.383 nan 8.370 nan 0.000 0.464 68 I N 0.152 120.749 120.570 0.045 0.000 2.826 68 I HA 0.008 4.176 4.170 -0.003 0.000 0.295 68 I C 1.311 177.441 176.117 0.021 0.000 1.213 68 I CA 0.973 62.292 61.300 0.031 0.000 1.436 68 I CB -0.171 37.842 38.000 0.022 0.000 1.348 68 I HN 0.647 nan 8.210 nan 0.000 0.570 69 G N 4.497 113.304 108.800 0.011 0.000 2.175 69 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.265 69 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.265 69 G C 0.777 175.662 174.900 -0.024 0.000 0.979 69 G CA 0.390 45.487 45.100 -0.006 0.000 0.663 69 G HN 1.182 nan 8.290 nan 0.000 0.533 70 G N -0.466 108.322 108.800 -0.020 0.000 3.284 70 G HA2 0.373 4.331 3.960 -0.003 0.000 0.236 70 G HA3 0.373 4.331 3.960 -0.003 0.000 0.236 70 G C 0.542 175.282 174.900 -0.267 0.000 1.158 70 G CA 0.510 45.566 45.100 -0.073 0.000 0.774 70 G HN 0.582 nan 8.290 nan 0.000 0.545 71 K N 1.740 122.013 120.400 -0.212 0.000 2.447 71 K HA 0.225 4.543 4.320 -0.003 0.000 0.281 71 K C -1.995 174.442 176.600 -0.272 0.000 1.031 71 K CA -1.071 55.043 56.287 -0.290 0.000 1.019 71 K CB 0.427 32.863 32.500 -0.107 0.000 0.918 71 K HN -0.006 nan 8.250 nan 0.000 0.476 72 P HA -0.023 nan 4.420 nan 0.000 0.267 72 P C -0.456 176.786 177.300 -0.096 0.000 1.200 72 P CA -0.061 62.930 63.100 -0.182 0.000 0.772 72 P CB 1.104 32.722 31.700 -0.136 0.000 0.855 73 A N 1.624 124.403 122.820 -0.068 0.000 2.067 73 A HA 0.116 4.434 4.320 -0.003 0.000 0.217 73 A C 0.891 178.457 177.584 -0.029 0.000 1.156 73 A CA 1.227 53.238 52.037 -0.043 0.000 0.683 73 A CB -0.463 18.515 19.000 -0.036 0.000 0.808 73 A HN 0.618 nan 8.150 nan 0.000 0.455 74 S N -1.993 113.691 115.700 -0.026 0.000 2.667 74 S HA 0.641 5.109 4.470 -0.003 0.000 0.292 74 S C -0.696 173.901 174.600 -0.005 0.000 1.126 74 S CA -0.703 57.489 58.200 -0.013 0.000 0.881 74 S CB 1.439 64.633 63.200 -0.010 0.000 1.132 74 S HN 0.235 nan 8.310 nan 0.000 0.492 75 V N 2.441 122.356 119.914 0.002 0.000 2.498 75 V HA 0.740 4.858 4.120 -0.003 0.000 0.279 75 V C 0.282 176.385 176.094 0.015 0.000 1.048 75 V CA 0.007 62.315 62.300 0.012 0.000 0.967 75 V CB 0.381 32.211 31.823 0.011 0.000 0.988 75 V HN 1.158 nan 8.190 nan 0.000 0.473 76 S N 3.155 118.870 115.700 0.025 0.000 2.547 76 S HA 0.851 5.319 4.470 -0.003 0.000 0.270 76 S C -0.613 174.007 174.600 0.034 0.000 1.150 76 S CA -0.314 57.901 58.200 0.025 0.000 0.850 76 S CB 1.741 64.955 63.200 0.023 0.000 1.118 76 S HN 1.325 nan 8.310 nan 0.000 0.461 77 A N 1.607 124.444 122.820 0.028 0.000 2.286 77 A HA 0.818 5.136 4.320 -0.003 0.000 0.286 77 A C -2.510 175.099 177.584 0.042 0.000 1.097 77 A CA -1.583 50.472 52.037 0.030 0.000 0.821 77 A CB -1.121 17.889 19.000 0.018 0.000 1.076 77 A HN 0.709 nan 8.150 nan 0.000 0.490 78 P HA 0.136 nan 4.420 nan 0.000 0.265 78 P C -0.467 176.876 177.300 0.072 0.000 1.187 78 P CA 0.287 63.431 63.100 0.073 0.000 0.766 78 P CB 0.337 32.074 31.700 0.060 0.000 0.820 79 R N 1.682 122.243 120.500 0.101 0.000 2.490 79 R HA 0.167 4.505 4.340 -0.003 0.000 0.280 79 R C 0.473 176.820 176.300 0.078 0.000 1.077 79 R CA -0.354 55.771 56.100 0.043 0.000 1.065 79 R CB 0.449 30.728 30.300 -0.035 0.000 1.003 79 R HN 0.511 nan 8.270 nan 0.000 0.470 80 E N 3.003 123.220 120.200 0.028 0.000 2.223 80 E HA 0.015 4.363 4.350 -0.003 0.000 0.282 80 E C -0.765 175.882 176.600 0.078 0.000 1.046 80 E CA -0.324 56.127 56.400 0.086 0.000 0.857 80 E CB 0.518 30.247 29.700 0.048 0.000 1.055 80 E HN 0.496 nan 8.360 nan 0.000 0.409 81 H N 6.557 125.760 119.070 0.221 0.000 2.640 81 H HA 0.215 4.769 4.556 -0.003 0.000 0.297 81 H C -2.066 173.451 175.328 0.315 0.000 1.073 81 H CA -2.020 54.195 56.048 0.279 0.000 1.305 81 H CB 1.011 30.998 29.762 0.375 0.000 1.404 81 H HN 0.418 nan 8.280 nan 0.000 0.459 82 P HA 0.080 nan 4.420 nan 0.000 0.275 82 P C -0.457 177.110 177.300 0.445 0.000 1.228 82 P CA 0.063 63.343 63.100 0.299 0.000 0.786 82 P CB 0.915 32.716 31.700 0.169 0.000 0.927 83 F N 0.956 120.970 119.950 0.106 0.000 2.404 83 F HA 0.274 4.799 4.527 -0.003 0.000 0.339 83 F C 0.593 176.408 175.800 0.026 0.000 1.105 83 F CA -1.196 56.846 58.000 0.071 0.000 1.087 83 F CB 1.765 40.805 39.000 0.066 0.000 1.143 83 F HN -0.037 nan 8.300 nan 0.000 0.491 84 V N 5.632 125.620 119.914 0.123 0.000 2.350 84 V HA 0.225 4.343 4.120 -0.003 0.000 0.276 84 V C 0.088 176.189 176.094 0.012 0.000 1.028 84 V CA -0.673 61.659 62.300 0.054 0.000 0.860 84 V CB 1.184 33.013 31.823 0.011 0.000 0.990 84 V HN 0.528 nan 8.190 nan 0.000 0.453 85 L N 5.674 126.904 121.223 0.011 0.000 2.380 85 L HA 0.410 4.748 4.340 -0.003 0.000 0.273 85 L C 0.253 177.088 176.870 -0.058 0.000 1.138 85 L CA 0.146 54.959 54.840 -0.046 0.000 0.832 85 L CB 0.566 42.593 42.059 -0.053 0.000 1.124 85 L HN 0.658 nan 8.230 nan 0.000 0.454 86 Q N 1.086 120.834 119.800 -0.087 0.000 2.552 86 Q HA 0.467 4.805 4.340 -0.003 0.000 0.289 86 Q C -0.939 175.019 176.000 -0.071 0.000 1.097 86 Q CA -0.695 55.067 55.803 -0.069 0.000 0.812 86 Q CB 2.405 31.101 28.738 -0.070 0.000 1.460 86 Q HN 0.622 nan 8.270 nan 0.000 0.452 87 S N -0.449 115.221 115.700 -0.050 0.000 2.617 87 S HA 0.444 4.912 4.470 -0.003 0.000 0.283 87 S C -0.722 173.855 174.600 -0.037 0.000 1.189 87 S CA -0.528 57.647 58.200 -0.042 0.000 1.036 87 S CB 1.377 64.561 63.200 -0.028 0.000 1.014 87 S HN 0.413 nan 8.310 nan 0.000 0.522 88 V N 4.525 124.421 119.914 -0.029 0.000 2.778 88 V HA 0.474 4.592 4.120 -0.003 0.000 0.356 88 V C 1.007 177.095 176.094 -0.009 0.000 1.283 88 V CA 0.350 62.639 62.300 -0.019 0.000 1.247 88 V CB -0.071 31.743 31.823 -0.016 0.000 1.408 88 V HN 1.012 nan 8.190 nan 0.000 0.620 89 G N 0.383 109.177 108.800 -0.010 0.000 2.551 89 G HA2 0.042 4.001 3.960 -0.003 0.000 0.216 89 G HA3 0.042 4.001 3.960 -0.003 0.000 0.216 89 G C 1.310 176.208 174.900 -0.002 0.000 1.137 89 G CA 0.723 45.820 45.100 -0.005 0.000 0.798 89 G HN 0.746 nan 8.290 nan 0.000 0.536 90 G N -0.407 108.391 108.800 -0.004 0.000 2.744 90 G HA2 0.332 4.290 3.960 -0.003 0.000 0.211 90 G HA3 0.332 4.290 3.960 -0.003 0.000 0.211 90 G C 0.626 175.527 174.900 0.001 0.000 1.143 90 G CA 0.765 45.864 45.100 -0.002 0.000 0.788 90 G HN 0.656 nan 8.290 nan 0.000 0.534 91 Q N -2.078 117.724 119.800 0.003 0.000 2.782 91 Q HA 0.413 4.751 4.340 -0.003 0.000 0.308 91 Q C -1.849 174.158 176.000 0.012 0.000 0.883 91 Q CA -0.802 55.005 55.803 0.008 0.000 0.755 91 Q CB 0.468 29.211 28.738 0.009 0.000 1.454 91 Q HN -0.089 nan 8.270 nan 0.000 0.452 92 T N 1.662 116.226 114.554 0.017 0.000 2.791 92 T HA 0.541 4.889 4.350 -0.003 0.000 0.288 92 T C -0.663 174.055 174.700 0.031 0.000 0.999 92 T CA -0.504 61.609 62.100 0.023 0.000 0.952 92 T CB 0.313 69.194 68.868 0.022 0.000 0.938 92 T HN 0.309 nan 8.240 nan 0.000 0.444 93 L N 4.256 125.500 121.223 0.035 0.000 2.296 93 L HA 0.647 4.985 4.340 -0.003 0.000 0.286 93 L C 0.752 177.656 176.870 0.058 0.000 1.023 93 L CA -0.797 54.070 54.840 0.045 0.000 0.812 93 L CB 1.510 43.591 42.059 0.036 0.000 1.223 93 L HN 0.675 nan 8.230 nan 0.000 0.421 94 T N -0.041 114.560 114.554 0.077 0.000 2.924 94 T HA 0.729 5.077 4.350 -0.003 0.000 0.291 94 T C -0.507 174.262 174.700 0.115 0.000 1.045 94 T CA -0.761 61.394 62.100 0.091 0.000 1.015 94 T CB 2.210 71.134 68.868 0.094 0.000 1.103 94 T HN 0.142 nan 8.240 nan 0.000 0.496 95 V N 2.897 122.874 119.914 0.104 0.000 2.459 95 V HA 0.713 4.831 4.120 -0.003 0.000 0.295 95 V C -0.635 175.547 176.094 0.147 0.000 1.029 95 V CA -0.888 61.456 62.300 0.072 0.000 0.874 95 V CB 0.731 32.569 31.823 0.024 0.000 0.985 95 V HN 0.932 nan 8.190 nan 0.000 0.438 96 F N 2.114 122.070 119.950 0.009 0.000 2.551 96 F HA 0.896 5.421 4.527 -0.004 0.000 0.316 96 F C 0.004 175.807 175.800 0.005 0.000 1.089 96 F CA -0.642 57.362 58.000 0.007 0.000 0.915 96 F CB 1.716 40.719 39.000 0.006 0.000 1.186 96 F HN 0.497 nan 8.300 nan 0.000 0.456 97 T N -0.382 114.238 114.554 0.111 0.000 2.940 97 T HA 0.565 4.913 4.350 -0.003 0.000 0.288 97 T C -1.130 173.636 174.700 0.109 0.000 1.033 97 T CA -0.703 61.400 62.100 0.005 0.000 1.033 97 T CB 1.978 70.852 68.868 0.008 0.000 1.079 97 T HN 0.939 nan 8.240 nan 0.000 0.496 98 E N 1.380 121.606 120.200 0.044 0.000 2.216 98 E HA 0.477 4.825 4.350 -0.003 0.000 0.260 98 E C -0.297 176.324 176.600 0.034 0.000 0.880 98 E CA -0.723 55.723 56.400 0.077 0.000 0.765 98 E CB 1.296 31.051 29.700 0.091 0.000 1.174 98 E HN 0.837 nan 8.360 nan 0.000 0.417 99 S N 2.431 118.152 115.700 0.035 0.000 2.652 99 S HA 0.139 4.607 4.470 -0.003 0.000 0.270 99 S C 1.226 175.836 174.600 0.017 0.000 1.243 99 S CA 0.003 58.215 58.200 0.020 0.000 0.999 99 S CB 1.496 64.707 63.200 0.019 0.000 0.973 99 S HN 0.613 nan 8.310 nan 0.000 0.544 100 S N 0.739 116.445 115.700 0.010 0.000 2.440 100 S HA -0.124 4.344 4.470 -0.003 0.000 0.238 100 S C 1.476 176.083 174.600 0.011 0.000 1.010 100 S CA 0.937 59.142 58.200 0.009 0.000 0.972 100 S CB -1.082 62.121 63.200 0.005 0.000 0.774 100 S HN 1.127 nan 8.310 nan 0.000 0.501 101 S N 0.291 115.999 115.700 0.012 0.000 2.614 101 S HA 0.273 4.741 4.470 -0.003 0.000 0.230 101 S C -0.118 174.492 174.600 0.016 0.000 0.952 101 S CA 0.101 58.308 58.200 0.012 0.000 0.949 101 S CB -0.635 62.571 63.200 0.010 0.000 0.786 101 S HN 0.370 nan 8.310 nan 0.000 0.478 102 D N 0.591 121.004 120.400 0.021 0.000 3.039 102 D HA -0.120 4.518 4.640 -0.003 0.000 0.222 102 D C -0.350 175.970 176.300 0.033 0.000 1.179 102 D CA 1.018 55.035 54.000 0.028 0.000 0.880 102 D CB -0.608 40.206 40.800 0.023 0.000 1.115 102 D HN 0.311 nan 8.370 nan 0.000 0.416 103 K N 0.234 120.653 120.400 0.031 0.000 2.298 103 K HA 0.383 4.702 4.320 -0.003 0.000 0.280 103 K C 0.312 176.944 176.600 0.054 0.000 1.032 103 K CA -0.112 56.195 56.287 0.033 0.000 0.958 103 K CB 0.725 33.240 32.500 0.026 0.000 0.978 103 K HN 0.244 nan 8.250 nan 0.000 0.472 104 L N 1.813 123.070 121.223 0.057 0.000 2.322 104 L HA 0.365 4.703 4.340 -0.003 0.000 0.281 104 L C -0.193 176.725 176.870 0.081 0.000 1.014 104 L CA -0.473 54.424 54.840 0.096 0.000 0.815 104 L CB 1.788 43.887 42.059 0.067 0.000 1.247 104 L HN 0.481 nan 8.230 nan 0.000 0.421 105 S N 3.292 119.065 115.700 0.122 0.000 2.547 105 S HA 0.485 4.953 4.470 -0.003 0.000 0.281 105 S C -0.937 173.743 174.600 0.133 0.000 1.118 105 S CA -0.571 57.684 58.200 0.092 0.000 0.947 105 S CB 2.243 65.481 63.200 0.064 0.000 1.053 105 S HN 0.370 nan 8.310 nan 0.000 0.482 106 L N 3.191 124.471 121.223 0.095 0.000 2.295 106 L HA 0.385 4.723 4.340 -0.003 0.000 0.288 106 L C 0.997 177.915 176.870 0.080 0.000 1.079 106 L CA 0.531 55.438 54.840 0.110 0.000 0.830 106 L CB -0.031 42.067 42.059 0.065 0.000 1.200 106 L HN 0.780 nan 8.230 nan 0.000 0.438 107 E N 3.244 123.494 120.200 0.083 0.000 2.400 107 E HA 0.302 4.650 4.350 -0.003 0.000 0.195 107 E C 0.558 177.183 176.600 0.042 0.000 1.012 107 E CA 0.426 56.857 56.400 0.051 0.000 0.875 107 E CB 0.671 30.394 29.700 0.037 0.000 0.859 107 E HN 0.780 nan 8.360 nan 0.000 0.498 108 G N 0.584 109.416 108.800 0.053 0.000 2.451 108 G HA2 0.390 4.348 3.960 -0.003 0.000 0.292 108 G HA3 0.390 4.348 3.960 -0.003 0.000 0.292 108 G C -1.663 173.273 174.900 0.060 0.000 1.427 108 G CA -0.794 44.335 45.100 0.049 0.000 0.792 108 G HN -0.083 nan 8.290 nan 0.000 0.498 109 I N 0.687 121.293 120.570 0.061 0.000 2.493 109 I HA 0.392 4.560 4.170 -0.003 0.000 0.298 109 I C 0.433 176.597 176.117 0.079 0.000 0.998 109 I CA -1.070 60.269 61.300 0.064 0.000 1.137 109 I CB 1.599 39.632 38.000 0.055 0.000 1.310 109 I HN 0.209 nan 8.210 nan 0.000 0.445 110 V N 6.585 126.545 119.914 0.076 0.000 2.415 110 V HA 0.033 4.151 4.120 -0.003 0.000 0.267 110 V C 1.159 177.305 176.094 0.086 0.000 1.042 110 V CA -0.040 62.316 62.300 0.092 0.000 1.000 110 V CB 1.083 32.945 31.823 0.066 0.000 1.015 110 V HN 0.677 nan 8.190 nan 0.000 0.478 111 V N 1.955 121.948 119.914 0.131 0.000 3.660 111 V HA 0.391 4.509 4.120 -0.003 0.000 0.276 111 V C 0.224 176.346 176.094 0.047 0.000 1.317 111 V CA 0.299 62.662 62.300 0.105 0.000 1.097 111 V CB 0.240 32.151 31.823 0.147 0.000 0.863 111 V HN 0.766 nan 8.190 nan 0.000 0.438 112 Q N 0.792 120.586 119.800 -0.011 0.000 2.352 112 Q HA 0.541 4.879 4.340 -0.003 0.000 0.270 112 Q C -1.168 174.685 176.000 -0.245 0.000 1.006 112 Q CA -0.394 55.255 55.803 -0.257 0.000 0.880 112 Q CB 2.146 30.431 28.738 -0.756 0.000 1.392 112 Q HN 0.516 nan 8.270 nan 0.000 0.401 113 R N 1.519 121.891 120.500 -0.212 0.000 2.711 113 R HA 1.003 5.341 4.340 -0.003 0.000 0.284 113 R C -1.232 174.951 176.300 -0.195 0.000 0.968 113 R CA -0.774 55.234 56.100 -0.153 0.000 0.924 113 R CB 2.196 32.442 30.300 -0.091 0.000 1.162 113 R HN 0.696 nan 8.270 nan 0.000 0.465 114 A N 1.350 124.060 122.820 -0.183 0.000 2.612 114 A HA 0.401 4.720 4.320 -0.003 0.000 0.293 114 A C -1.642 175.777 177.584 -0.274 0.000 1.075 114 A CA -0.717 51.196 52.037 -0.208 0.000 0.680 114 A CB 2.037 20.926 19.000 -0.186 0.000 1.279 114 A HN 0.743 nan 8.150 nan 0.000 0.411 115 E N 0.376 120.411 120.200 -0.276 0.000 2.191 115 E HA 0.450 4.798 4.350 -0.003 0.000 0.263 115 E C -0.989 175.377 176.600 -0.390 0.000 0.881 115 E CA -0.524 55.704 56.400 -0.286 0.000 0.757 115 E CB 1.473 31.082 29.700 -0.151 0.000 1.147 115 E HN 0.824 nan 8.360 nan 0.000 0.414 116 C N 6.718 125.706 119.300 -0.520 0.000 2.464 116 C HA 0.416 4.874 4.460 -0.003 0.000 0.370 116 C C 0.004 174.940 174.990 -0.090 0.000 1.267 116 C CA -0.625 58.162 59.018 -0.385 0.000 1.781 116 C CB -0.796 26.713 27.740 -0.385 0.000 2.431 116 C HN 0.667 nan 8.230 nan 0.000 0.556 117 R N 6.852 127.392 120.500 0.067 0.000 2.459 117 R HA 0.446 4.784 4.340 -0.003 0.000 0.281 117 R C -2.255 174.164 176.300 0.198 0.000 1.050 117 R CA -1.987 54.166 56.100 0.089 0.000 1.055 117 R CB 0.330 30.682 30.300 0.086 0.000 1.045 117 R HN 0.638 nan 8.270 nan 0.000 0.495 118 P HA 0.191 nan 4.420 nan 0.000 0.269 118 P C -0.972 176.431 177.300 0.171 0.000 1.209 118 P CA 0.033 63.319 63.100 0.309 0.000 0.776 118 P CB 0.994 32.871 31.700 0.295 0.000 0.876 119 A N 0.000 122.858 122.820 0.063 0.000 2.254 119 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 119 A CA 0.000 51.955 52.037 -0.136 0.000 0.836 119 A CB 0.000 18.851 19.000 -0.249 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486