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 2w7s_1_B DATA FIRST_RESID 1 DATA SEQUENCE EKNVKEITDA TKEPYNSVVA FVGGTGVVVG KNTIVTNKHI AKSNDIFKNR DATA SEQUENCE VSAHHSSKXX GGGNYDVKDI VEYPGKEDLA IVHVHETSTE GLNFNKNVSY DATA SEQUENCE TKFADGAKVK DRISVIGYPK GAQTKYKMFE STGTINHISG TFMEFDAYAQ DATA SEQUENCE PGNSGSPVLN SKHELIGILY AGSXXDESEK NFGVYFTPQL KEFIQNNIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.644 176.600 0.074 0.000 1.382 1 E CA 0.000 56.434 56.400 0.056 0.000 0.976 1 E CB 0.000 29.736 29.700 0.061 0.000 0.812 2 K N 3.258 123.666 120.400 0.012 0.000 2.626 2 K HA 0.380 4.701 4.320 0.001 0.000 0.223 2 K C -1.464 175.096 176.600 -0.067 0.000 0.992 2 K CA -0.485 55.764 56.287 -0.064 0.000 1.024 2 K CB 0.543 32.910 32.500 -0.222 0.000 1.225 2 K HN 0.345 nan 8.250 nan 0.000 0.498 3 N N 3.096 121.789 118.700 -0.013 0.000 2.648 3 N HA 0.204 4.944 4.740 0.001 0.000 0.261 3 N C -1.919 173.608 175.510 0.027 0.000 1.138 3 N CA -0.376 52.672 53.050 -0.003 0.000 0.804 3 N CB 1.344 39.842 38.487 0.018 0.000 1.237 3 N HN 0.082 nan 8.380 nan 0.000 0.532 4 V N 3.383 123.301 119.914 0.007 0.000 2.417 4 V HA 0.561 4.681 4.120 0.001 0.000 0.291 4 V C -0.224 175.935 176.094 0.108 0.000 1.024 4 V CA -0.703 61.633 62.300 0.060 0.000 0.861 4 V CB 1.542 33.363 31.823 -0.004 0.000 0.985 4 V HN 0.314 nan 8.190 nan 0.000 0.436 5 K N 2.917 123.417 120.400 0.167 0.000 2.316 5 K HA 0.468 4.789 4.320 0.001 0.000 0.251 5 K C -0.370 176.345 176.600 0.192 0.000 0.934 5 K CA -0.641 55.732 56.287 0.143 0.000 0.802 5 K CB 2.721 35.256 32.500 0.059 0.000 1.171 5 K HN 0.770 nan 8.250 nan 0.000 0.426 6 E N 3.116 123.378 120.200 0.104 0.000 2.316 6 E HA 0.106 4.457 4.350 0.001 0.000 0.275 6 E C -0.443 175.985 176.600 -0.287 0.000 1.029 6 E CA -0.506 55.741 56.400 -0.254 0.000 0.871 6 E CB 0.607 30.133 29.700 -0.291 0.000 1.022 6 E HN 0.276 nan 8.360 nan 0.000 0.418 7 I N 5.812 126.128 120.570 -0.423 0.000 2.281 7 I HA -0.012 4.158 4.170 0.001 0.000 0.293 7 I C 1.659 177.552 176.117 -0.374 0.000 1.085 7 I CA 0.051 61.067 61.300 -0.472 0.000 1.257 7 I CB 0.002 37.569 38.000 -0.721 0.000 1.430 7 I HN 0.631 nan 8.210 nan 0.000 0.489 8 T N 0.642 115.031 114.554 -0.275 0.000 2.904 8 T HA -0.044 4.307 4.350 0.001 0.000 0.267 8 T C 0.659 175.254 174.700 -0.175 0.000 1.059 8 T CA 0.598 62.577 62.100 -0.203 0.000 1.137 8 T CB 0.249 69.033 68.868 -0.140 0.000 0.879 8 T HN 0.442 nan 8.240 nan 0.000 0.467 9 D N 0.882 121.173 120.400 -0.181 0.000 2.469 9 D HA 0.549 5.190 4.640 0.001 0.000 0.251 9 D C -0.357 175.857 176.300 -0.143 0.000 1.173 9 D CA -0.620 53.302 54.000 -0.130 0.000 0.882 9 D CB 1.474 42.218 40.800 -0.093 0.000 1.129 9 D HN 0.245 nan 8.370 nan 0.000 0.549 10 A N 2.952 125.713 122.820 -0.099 0.000 2.577 10 A HA 0.148 4.469 4.320 0.001 0.000 0.280 10 A C 1.537 178.992 177.584 -0.215 0.000 1.331 10 A CA 0.150 52.145 52.037 -0.069 0.000 0.935 10 A CB -0.417 18.605 19.000 0.037 0.000 1.082 10 A HN 0.548 nan 8.150 nan 0.000 0.525 11 T N -2.445 111.994 114.554 -0.191 0.000 3.023 11 T HA 0.090 4.441 4.350 0.001 0.000 0.266 11 T C 0.851 175.412 174.700 -0.232 0.000 1.093 11 T CA 0.703 62.633 62.100 -0.284 0.000 1.129 11 T CB -0.077 68.721 68.868 -0.116 0.000 0.899 11 T HN 0.384 nan 8.240 nan 0.000 0.491 12 K N 1.328 121.663 120.400 -0.107 0.000 2.095 12 K HA 0.385 4.706 4.320 0.001 0.000 0.252 12 K C -0.168 176.371 176.600 -0.100 0.000 0.977 12 K CA -0.623 55.619 56.287 -0.074 0.000 0.900 12 K CB 1.167 33.664 32.500 -0.004 0.000 1.060 12 K HN 0.361 nan 8.250 nan 0.000 0.449 13 E N 2.227 122.339 120.200 -0.147 0.000 2.398 13 E HA -0.020 4.330 4.350 0.001 0.000 0.263 13 E C -1.613 174.750 176.600 -0.396 0.000 1.046 13 E CA -1.377 54.886 56.400 -0.229 0.000 0.908 13 E CB 0.383 29.984 29.700 -0.165 0.000 0.963 13 E HN 0.341 nan 8.360 nan 0.000 0.431 14 P HA -0.057 nan 4.420 nan 0.000 0.249 14 P C 0.155 177.174 177.300 -0.469 0.000 1.229 14 P CA 0.680 63.442 63.100 -0.564 0.000 0.788 14 P CB 0.188 31.468 31.700 -0.699 0.000 1.072 15 Y N 2.216 122.397 120.300 -0.198 0.000 2.293 15 Y HA -0.121 4.430 4.550 0.001 0.000 0.291 15 Y C 2.203 178.032 175.900 -0.119 0.000 1.137 15 Y CA 1.266 59.274 58.100 -0.153 0.000 1.202 15 Y CB -1.510 36.857 38.460 -0.155 0.000 0.990 15 Y HN 0.137 nan 8.280 nan 0.000 0.537 16 N N -1.097 117.540 118.700 -0.105 0.000 2.515 16 N HA -0.062 4.679 4.740 0.001 0.000 0.191 16 N C 1.206 176.706 175.510 -0.017 0.000 1.182 16 N CA 0.867 53.775 53.050 -0.237 0.000 0.879 16 N CB -0.181 38.007 38.487 -0.498 0.000 0.984 16 N HN 0.131 nan 8.380 nan 0.000 0.453 17 S N -0.496 115.193 115.700 -0.019 0.000 2.548 17 S HA 0.217 4.688 4.470 0.001 0.000 0.215 17 S C 0.234 174.895 174.600 0.102 0.000 0.976 17 S CA -0.499 57.712 58.200 0.018 0.000 0.908 17 S CB 0.048 63.230 63.200 -0.029 0.000 0.781 17 S HN 0.123 nan 8.310 nan 0.000 0.519 18 V N 3.061 123.065 119.914 0.151 0.000 2.509 18 V HA 0.504 4.625 4.120 0.001 0.000 0.284 18 V C 0.056 176.341 176.094 0.319 0.000 1.047 18 V CA -0.535 61.896 62.300 0.219 0.000 0.952 18 V CB 1.269 33.204 31.823 0.187 0.000 0.988 18 V HN 0.268 nan 8.190 nan 0.000 0.469 19 V N 1.954 122.075 119.914 0.346 0.000 2.769 19 V HA 1.005 5.126 4.120 0.001 0.000 0.312 19 V C -0.075 176.204 176.094 0.307 0.000 1.061 19 V CA -0.911 61.553 62.300 0.274 0.000 0.931 19 V CB 1.785 33.702 31.823 0.158 0.000 1.010 19 V HN 1.042 nan 8.190 nan 0.000 0.433 20 A N 3.651 126.458 122.820 -0.022 0.000 2.276 20 A HA 0.870 5.191 4.320 0.001 0.000 0.316 20 A C -0.883 176.546 177.584 -0.258 0.000 1.229 20 A CA -0.425 51.439 52.037 -0.289 0.000 0.851 20 A CB 0.329 18.765 19.000 -0.939 0.000 1.165 20 A HN 0.791 nan 8.150 nan 0.000 0.513 21 F N 1.284 121.184 119.950 -0.083 0.000 2.483 21 F HA 0.406 4.933 4.527 0.001 0.000 0.329 21 F C 0.627 176.371 175.800 -0.094 0.000 1.064 21 F CA -0.747 57.212 58.000 -0.067 0.000 0.986 21 F CB 1.749 40.753 39.000 0.008 0.000 1.218 21 F HN 0.288 nan 8.300 nan 0.000 0.484 22 V N 2.513 122.473 119.914 0.076 0.000 2.506 22 V HA 0.190 4.311 4.120 0.001 0.000 0.296 22 V C 0.905 177.102 176.094 0.173 0.000 1.004 22 V CA 1.518 63.862 62.300 0.073 0.000 1.150 22 V CB -0.207 31.611 31.823 -0.008 0.000 0.911 22 V HN 1.077 nan 8.190 nan 0.000 0.476 23 G N 3.215 112.142 108.800 0.212 0.000 2.176 23 G HA2 -0.009 3.952 3.960 0.001 0.000 0.253 23 G HA3 -0.009 3.952 3.960 0.001 0.000 0.253 23 G C 0.500 175.519 174.900 0.198 0.000 0.979 23 G CA -0.116 45.095 45.100 0.186 0.000 0.641 23 G HN 1.693 nan 8.290 nan 0.000 0.530 24 G N -2.350 106.597 108.800 0.245 0.000 2.510 24 G HA2 0.726 4.686 3.960 0.001 0.000 0.277 24 G HA3 0.726 4.686 3.960 0.001 0.000 0.277 24 G C -0.935 174.184 174.900 0.364 0.000 1.223 24 G CA 0.824 46.069 45.100 0.242 0.000 0.887 24 G HN 0.988 nan 8.290 nan 0.000 0.485 25 T N -1.058 113.688 114.554 0.320 0.000 2.896 25 T HA 0.796 5.147 4.350 0.001 0.000 0.297 25 T C -0.091 174.835 174.700 0.377 0.000 1.108 25 T CA 0.154 62.523 62.100 0.448 0.000 1.004 25 T CB 1.912 71.012 68.868 0.386 0.000 1.159 25 T HN 1.474 nan 8.240 nan 0.000 0.499 26 G N -0.380 108.709 108.800 0.482 0.000 2.727 26 G HA2 0.720 4.680 3.960 0.001 0.000 0.289 26 G HA3 0.720 4.680 3.960 0.001 0.000 0.289 26 G C -1.890 173.192 174.900 0.304 0.000 1.418 26 G CA -0.653 44.685 45.100 0.397 0.000 0.818 26 G HN 0.760 nan 8.290 nan 0.000 0.486 27 V N -0.199 119.855 119.914 0.234 0.000 2.760 27 V HA 0.634 4.755 4.120 0.001 0.000 0.309 27 V C -0.725 175.460 176.094 0.153 0.000 1.077 27 V CA -0.650 61.750 62.300 0.167 0.000 0.910 27 V CB 1.938 33.822 31.823 0.102 0.000 1.008 27 V HN 0.681 nan 8.190 nan 0.000 0.424 28 V N 7.089 127.094 119.914 0.152 0.000 2.488 28 V HA 0.242 4.363 4.120 0.001 0.000 0.277 28 V C 0.980 177.136 176.094 0.102 0.000 1.046 28 V CA 0.636 63.043 62.300 0.179 0.000 0.986 28 V CB 1.239 33.200 31.823 0.231 0.000 0.989 28 V HN 0.973 nan 8.190 nan 0.000 0.475 29 V N 1.414 121.346 119.914 0.030 0.000 3.556 29 V HA 0.809 4.929 4.120 0.001 0.000 0.287 29 V C 0.627 176.603 176.094 -0.196 0.000 1.422 29 V CA 0.763 63.017 62.300 -0.076 0.000 1.038 29 V CB 0.038 31.792 31.823 -0.114 0.000 0.850 29 V HN 1.043 nan 8.190 nan 0.000 0.437 30 G N 0.005 108.559 108.800 -0.410 0.000 2.340 30 G HA2 0.305 4.266 3.960 0.001 0.000 0.299 30 G HA3 0.305 4.266 3.960 0.001 0.000 0.299 30 G C -1.311 173.068 174.900 -0.869 0.000 1.291 30 G CA -0.591 43.860 45.100 -1.081 0.000 0.841 30 G HN 0.236 nan 8.290 nan 0.000 0.500 31 K N 0.873 120.854 120.400 -0.698 0.000 2.437 31 K HA 0.026 4.346 4.320 0.001 0.000 0.277 31 K C 0.481 177.089 176.600 0.014 0.000 1.073 31 K CA 0.866 57.076 56.287 -0.129 0.000 1.105 31 K CB -0.147 32.335 32.500 -0.031 0.000 0.881 31 K HN 0.509 nan 8.250 nan 0.000 0.475 32 N N 1.646 120.456 118.700 0.184 0.000 2.713 32 N HA -0.165 4.576 4.740 0.001 0.000 0.251 32 N C -1.196 174.279 175.510 -0.057 0.000 1.117 32 N CA 1.679 54.694 53.050 -0.059 0.000 0.770 32 N CB -1.285 37.147 38.487 -0.093 0.000 1.137 32 N HN 0.596 nan 8.380 nan 0.000 0.566 33 T N 0.917 115.507 114.554 0.060 0.000 2.809 33 T HA 0.693 5.043 4.350 0.001 0.000 0.284 33 T C 0.501 175.215 174.700 0.024 0.000 0.992 33 T CA -0.436 61.673 62.100 0.014 0.000 0.957 33 T CB 1.770 70.649 68.868 0.017 0.000 0.942 33 T HN 0.049 nan 8.240 nan 0.000 0.439 34 I N 2.607 123.163 120.570 -0.023 0.000 2.474 34 I HA 0.517 4.688 4.170 0.001 0.000 0.294 34 I C -0.430 175.716 176.117 0.048 0.000 1.005 34 I CA -1.200 60.153 61.300 0.088 0.000 1.113 34 I CB 2.104 40.213 38.000 0.182 0.000 1.289 34 I HN 0.259 nan 8.210 nan 0.000 0.436 35 V N 4.579 124.551 119.914 0.096 0.000 2.427 35 V HA 0.620 4.741 4.120 0.001 0.000 0.286 35 V C 0.066 176.242 176.094 0.136 0.000 1.034 35 V CA -0.090 62.272 62.300 0.103 0.000 0.893 35 V CB 1.606 33.512 31.823 0.138 0.000 0.982 35 V HN 0.885 nan 8.190 nan 0.000 0.452 36 T N 3.014 117.615 114.554 0.077 0.000 2.645 36 T HA 0.365 4.716 4.350 0.001 0.000 0.300 36 T C -0.971 173.724 174.700 -0.009 0.000 1.210 36 T CA -0.741 61.354 62.100 -0.009 0.000 1.034 36 T CB 1.561 70.269 68.868 -0.268 0.000 1.537 36 T HN 0.589 nan 8.240 nan 0.000 0.492 37 N N 1.773 120.415 118.700 -0.096 0.000 2.503 37 N HA 0.259 5.000 4.740 0.001 0.000 0.267 37 N C 0.931 176.373 175.510 -0.112 0.000 1.214 37 N CA -0.225 52.787 53.050 -0.063 0.000 0.959 37 N CB 0.954 39.355 38.487 -0.143 0.000 1.142 37 N HN 0.565 nan 8.380 nan 0.000 0.455 38 K N 0.599 121.009 120.400 0.015 0.000 2.074 38 K HA -0.218 4.102 4.320 0.001 0.000 0.209 38 K C 1.821 178.430 176.600 0.015 0.000 1.048 38 K CA 1.352 57.660 56.287 0.034 0.000 0.926 38 K CB -0.101 32.452 32.500 0.089 0.000 0.713 38 K HN 0.642 nan 8.250 nan 0.000 0.444 39 H N -0.153 118.936 119.070 0.032 0.000 2.389 39 H HA -0.068 4.489 4.556 0.001 0.000 0.299 39 H C 1.915 177.249 175.328 0.010 0.000 1.081 39 H CA 0.962 57.032 56.048 0.036 0.000 1.345 39 H CB -0.123 29.678 29.762 0.064 0.000 1.393 39 H HN 0.089 nan 8.280 nan 0.000 0.520 40 I N 2.136 122.352 120.570 -0.590 0.000 2.202 40 I HA -0.158 4.013 4.170 0.001 0.000 0.242 40 I C 3.060 178.997 176.117 -0.300 0.000 1.091 40 I CA 1.137 62.180 61.300 -0.428 0.000 1.368 40 I CB -1.472 36.164 38.000 -0.607 0.000 1.058 40 I HN 0.351 nan 8.210 nan 0.000 0.410 41 A N 0.935 123.578 122.820 -0.295 0.000 1.883 41 A HA -0.235 4.086 4.320 0.001 0.000 0.217 41 A C 2.389 179.966 177.584 -0.012 0.000 1.186 41 A CA 1.775 53.726 52.037 -0.143 0.000 0.624 41 A CB -0.528 18.420 19.000 -0.087 0.000 0.822 41 A HN 0.371 nan 8.150 nan 0.000 0.444 42 K N -0.737 119.666 120.400 0.004 0.000 2.025 42 K HA -0.082 4.239 4.320 0.001 0.000 0.207 42 K C 2.490 179.132 176.600 0.071 0.000 1.049 42 K CA 1.293 57.608 56.287 0.046 0.000 0.933 42 K CB -0.279 32.256 32.500 0.058 0.000 0.714 42 K HN 0.427 nan 8.250 nan 0.000 0.438 43 S N 1.405 117.158 115.700 0.088 0.000 2.368 43 S HA -0.199 4.272 4.470 0.001 0.000 0.225 43 S C 1.829 176.546 174.600 0.195 0.000 1.030 43 S CA 1.702 59.987 58.200 0.142 0.000 0.999 43 S CB -0.307 62.991 63.200 0.164 0.000 0.844 43 S HN 0.275 nan 8.310 nan 0.000 0.459 44 N N 1.091 119.891 118.700 0.168 0.000 2.289 44 N HA -0.120 4.620 4.740 0.001 0.000 0.184 44 N C 1.269 176.905 175.510 0.210 0.000 1.016 44 N CA 1.541 54.731 53.050 0.234 0.000 0.872 44 N CB -0.398 38.266 38.487 0.295 0.000 0.973 44 N HN 0.391 nan 8.380 nan 0.000 0.433 45 D N -0.707 119.777 120.400 0.140 0.000 2.317 45 D HA 0.045 4.685 4.640 0.001 0.000 0.211 45 D C 1.795 178.128 176.300 0.054 0.000 0.966 45 D CA 0.359 54.416 54.000 0.096 0.000 0.876 45 D CB 0.037 40.878 40.800 0.068 0.000 0.927 45 D HN 0.362 nan 8.370 nan 0.000 0.519 46 I N -0.634 119.958 120.570 0.038 0.000 2.142 46 I HA -0.241 3.930 4.170 0.001 0.000 0.240 46 I C 1.322 177.305 176.117 -0.223 0.000 1.078 46 I CA 0.982 62.205 61.300 -0.129 0.000 1.343 46 I CB -0.198 37.669 38.000 -0.221 0.000 1.046 46 I HN 0.000 nan 8.210 nan 0.000 0.405 47 F N 0.554 120.531 119.950 0.045 0.000 2.754 47 F HA 0.143 4.671 4.527 0.001 0.000 0.297 47 F C 0.892 176.713 175.800 0.035 0.000 1.122 47 F CA -0.001 58.022 58.000 0.038 0.000 1.400 47 F CB 0.040 39.063 39.000 0.038 0.000 1.117 47 F HN -0.127 nan 8.300 nan 0.000 0.587 48 K N 1.059 121.574 120.400 0.193 0.000 3.035 48 K HA -0.220 4.101 4.320 0.001 0.000 0.262 48 K C -0.689 175.988 176.600 0.127 0.000 1.024 48 K CA 0.272 56.640 56.287 0.135 0.000 0.748 48 K CB -2.177 30.379 32.500 0.092 0.000 1.247 48 K HN 0.320 nan 8.250 nan 0.000 0.482 49 N N 1.285 120.074 118.700 0.147 0.000 2.444 49 N HA 0.104 4.844 4.740 0.001 0.000 0.255 49 N C 0.627 176.152 175.510 0.025 0.000 1.255 49 N CA 0.001 53.092 53.050 0.068 0.000 0.933 49 N CB 0.596 39.104 38.487 0.034 0.000 1.143 49 N HN 0.133 nan 8.380 nan 0.000 0.453 50 R N -0.095 120.383 120.500 -0.035 0.000 2.577 50 R HA 0.308 4.649 4.340 0.001 0.000 0.269 50 R C -0.069 176.135 176.300 -0.160 0.000 1.084 50 R CA -0.679 55.380 56.100 -0.068 0.000 1.163 50 R CB 0.563 30.814 30.300 -0.081 0.000 1.100 50 R HN 0.375 nan 8.270 nan 0.000 0.547 51 V N -1.492 118.302 119.914 -0.200 0.000 2.612 51 V HA 0.480 4.600 4.120 0.001 0.000 0.301 51 V C -0.107 175.890 176.094 -0.162 0.000 1.046 51 V CA -0.684 61.395 62.300 -0.368 0.000 0.946 51 V CB 1.809 33.266 31.823 -0.609 0.000 1.003 51 V HN 0.678 nan 8.190 nan 0.000 0.459 52 S N 3.343 118.911 115.700 -0.220 0.000 2.433 52 S HA 0.737 5.208 4.470 0.001 0.000 0.310 52 S C 0.109 174.689 174.600 -0.033 0.000 1.097 52 S CA -0.063 58.062 58.200 -0.125 0.000 1.103 52 S CB 0.701 63.747 63.200 -0.257 0.000 0.992 52 S HN 1.837 nan 8.310 nan 0.000 0.469 53 A N 4.750 127.595 122.820 0.042 0.000 2.395 53 A HA 0.444 4.765 4.320 0.001 0.000 0.286 53 A C 0.575 177.930 177.584 -0.382 0.000 1.193 53 A CA 0.280 52.277 52.037 -0.066 0.000 0.852 53 A CB -1.021 17.943 19.000 -0.059 0.000 1.118 53 A HN 1.959 nan 8.150 nan 0.000 0.524 54 H N 0.374 119.549 119.070 0.175 0.000 2.557 54 H HA -0.247 4.310 4.556 0.001 0.000 0.319 54 H C 0.113 175.575 175.328 0.223 0.000 1.102 54 H CA 1.152 57.327 56.048 0.213 0.000 1.126 54 H CB -2.573 27.256 29.762 0.111 0.000 1.498 54 H HN 0.818 nan 8.280 nan 0.000 0.411 55 H N 1.128 120.299 119.070 0.168 0.000 3.001 55 H HA 0.310 4.867 4.556 0.001 0.000 0.334 55 H C 0.160 175.653 175.328 0.275 0.000 1.034 55 H CA 1.089 57.219 56.048 0.137 0.000 1.420 55 H CB 0.719 30.482 29.762 0.002 0.000 1.405 55 H HN 0.774 nan 8.280 nan 0.000 0.593 56 S N 1.812 117.289 115.700 -0.372 0.000 2.638 56 S HA 0.159 4.630 4.470 0.001 0.000 0.274 56 S C 0.911 175.292 174.600 -0.366 0.000 1.157 56 S CA -0.305 57.762 58.200 -0.222 0.000 0.826 56 S CB 1.312 64.443 63.200 -0.115 0.000 1.139 56 S HN 0.627 nan 8.310 nan 0.000 0.474 57 S N 0.019 115.604 115.700 -0.192 0.000 2.428 57 S HA 0.110 4.581 4.470 0.001 0.000 0.230 57 S C 0.755 175.289 174.600 -0.111 0.000 1.014 57 S CA 0.325 58.453 58.200 -0.121 0.000 0.957 57 S CB -0.390 62.766 63.200 -0.073 0.000 0.784 57 S HN 0.693 nan 8.310 nan 0.000 0.499 62 G N -1.138 107.593 108.800 -0.115 0.000 2.986 62 G HA2 0.620 4.580 3.960 0.001 0.000 0.213 62 G HA3 0.620 4.580 3.960 0.001 0.000 0.213 62 G C 0.994 175.924 174.900 0.050 0.000 1.156 62 G CA 0.933 45.968 45.100 -0.109 0.000 0.763 62 G HN 2.242 nan 8.290 nan 0.000 0.547 63 G N -0.520 108.263 108.800 -0.028 0.000 2.570 63 G HA2 -0.114 3.847 3.960 0.001 0.000 0.686 63 G HA3 -0.114 3.847 3.960 0.001 0.000 0.686 63 G C -1.215 173.526 174.900 -0.264 0.000 1.257 63 G CA -0.822 44.172 45.100 -0.177 0.000 0.846 63 G HN 0.315 nan 8.290 nan 0.000 0.627 64 N N 0.018 118.397 118.700 -0.536 0.000 2.354 64 N HA 0.594 5.335 4.740 0.001 0.000 0.287 64 N C -1.430 173.768 175.510 -0.520 0.000 1.016 64 N CA -0.437 52.399 53.050 -0.357 0.000 0.871 64 N CB 1.618 39.965 38.487 -0.234 0.000 1.299 64 N HN 0.430 nan 8.380 nan 0.000 0.482 65 Y N 0.394 120.669 120.300 -0.040 0.000 2.409 65 Y HA 0.246 4.797 4.550 0.001 0.000 0.343 65 Y C 0.126 175.999 175.900 -0.045 0.000 0.973 65 Y CA -0.972 57.114 58.100 -0.023 0.000 1.064 65 Y CB 1.328 39.778 38.460 -0.017 0.000 1.207 65 Y HN 0.333 nan 8.280 nan 0.000 0.452 66 D N 2.053 122.541 120.400 0.147 0.000 2.350 66 D HA 0.155 4.795 4.640 0.001 0.000 0.249 66 D C -0.404 175.991 176.300 0.158 0.000 1.119 66 D CA -0.002 54.088 54.000 0.149 0.000 0.886 66 D CB 1.967 42.879 40.800 0.186 0.000 1.195 66 D HN 0.181 nan 8.370 nan 0.000 0.437 67 V N 3.205 123.176 119.914 0.095 0.000 2.508 67 V HA -0.015 4.106 4.120 0.001 0.000 0.281 67 V C 1.597 177.692 176.094 0.001 0.000 1.041 67 V CA 0.197 62.516 62.300 0.031 0.000 1.016 67 V CB 1.371 33.233 31.823 0.064 0.000 0.984 67 V HN 0.554 nan 8.190 nan 0.000 0.478 68 K N 2.942 123.226 120.400 -0.192 0.000 2.168 68 K HA 0.081 4.402 4.320 0.001 0.000 0.201 68 K C 0.172 176.711 176.600 -0.101 0.000 1.049 68 K CA 1.182 57.241 56.287 -0.379 0.000 0.974 68 K CB 0.426 32.529 32.500 -0.661 0.000 0.792 68 K HN 1.025 nan 8.250 nan 0.000 0.463 69 D N -1.604 118.785 120.400 -0.019 0.000 2.653 69 D HA 0.290 4.931 4.640 0.001 0.000 0.258 69 D C -1.100 175.238 176.300 0.063 0.000 1.252 69 D CA -0.710 53.317 54.000 0.044 0.000 0.777 69 D CB 1.058 41.894 40.800 0.060 0.000 1.339 69 D HN -0.010 nan 8.370 nan 0.000 0.422 70 I N 0.408 121.013 120.570 0.059 0.000 2.509 70 I HA 0.498 4.669 4.170 0.001 0.000 0.293 70 I C -0.887 175.267 176.117 0.063 0.000 1.020 70 I CA -1.247 60.077 61.300 0.040 0.000 1.088 70 I CB 2.313 40.339 38.000 0.044 0.000 1.267 70 I HN 0.298 nan 8.210 nan 0.000 0.430 71 V N 5.542 125.491 119.914 0.058 0.000 2.326 71 V HA 0.267 4.387 4.120 0.001 0.000 0.281 71 V C -0.056 176.161 176.094 0.205 0.000 1.015 71 V CA -0.763 61.613 62.300 0.128 0.000 0.823 71 V CB 1.006 32.908 31.823 0.132 0.000 1.009 71 V HN 0.678 nan 8.190 nan 0.000 0.436 72 E N 2.958 123.254 120.200 0.161 0.000 2.338 72 E HA 0.167 4.517 4.350 0.001 0.000 0.272 72 E C -0.709 175.987 176.600 0.161 0.000 1.029 72 E CA -0.527 55.964 56.400 0.152 0.000 0.872 72 E CB 1.054 30.797 29.700 0.071 0.000 1.015 72 E HN 0.627 nan 8.360 nan 0.000 0.417 73 Y N 5.273 125.544 120.300 -0.049 0.000 2.650 73 Y HA 0.028 4.579 4.550 0.001 0.000 0.331 73 Y C -1.842 173.880 175.900 -0.296 0.000 1.165 73 Y CA -2.277 55.523 58.100 -0.501 0.000 1.473 73 Y CB 0.576 38.690 38.460 -0.576 0.000 1.224 73 Y HN 0.308 nan 8.280 nan 0.000 0.533 74 P HA 0.287 nan 4.420 nan 0.000 0.244 74 P C -0.276 176.602 177.300 -0.703 0.000 1.769 74 P CA 0.455 63.203 63.100 -0.587 0.000 1.102 74 P CB -0.004 31.445 31.700 -0.418 0.000 1.937 75 G N 1.116 109.646 108.800 -0.449 0.000 2.349 75 G HA2 0.083 4.043 3.960 0.001 0.000 0.294 75 G HA3 0.083 4.043 3.960 0.001 0.000 0.294 75 G C 0.077 175.008 174.900 0.051 0.000 1.380 75 G CA -0.568 44.426 45.100 -0.177 0.000 0.811 75 G HN 0.089 nan 8.290 nan 0.000 0.519 76 K N -0.365 120.087 120.400 0.087 0.000 2.148 76 K HA 0.032 4.353 4.320 0.001 0.000 0.204 76 K C 0.578 177.204 176.600 0.044 0.000 1.050 76 K CA 0.927 57.242 56.287 0.047 0.000 0.942 76 K CB -0.075 32.440 32.500 0.024 0.000 0.724 76 K HN 0.471 nan 8.250 nan 0.000 0.446 77 E N 1.506 121.759 120.200 0.088 0.000 2.413 77 E HA -0.082 4.269 4.350 0.001 0.000 0.263 77 E C -0.477 176.108 176.600 -0.024 0.000 1.015 77 E CA 0.248 56.627 56.400 -0.035 0.000 0.916 77 E CB 0.656 30.266 29.700 -0.149 0.000 0.947 77 E HN 0.037 nan 8.360 nan 0.000 0.440 78 D N 2.859 123.188 120.400 -0.119 0.000 2.608 78 D HA 0.153 4.794 4.640 0.001 0.000 0.224 78 D C -1.468 174.870 176.300 0.065 0.000 1.123 78 D CA -0.236 53.755 54.000 -0.015 0.000 1.030 78 D CB -0.426 40.349 40.800 -0.042 0.000 1.093 78 D HN 0.111 nan 8.370 nan 0.000 0.497 79 L N 1.613 122.885 121.223 0.082 0.000 2.436 79 L HA 0.804 5.145 4.340 0.001 0.000 0.268 79 L C -1.666 175.307 176.870 0.171 0.000 0.974 79 L CA -0.599 54.316 54.840 0.124 0.000 0.826 79 L CB 1.916 44.010 42.059 0.059 0.000 1.291 79 L HN 0.126 nan 8.230 nan 0.000 0.406 80 A N 4.791 127.707 122.820 0.162 0.000 2.515 80 A HA 0.835 5.156 4.320 0.001 0.000 0.298 80 A C -1.615 176.035 177.584 0.109 0.000 1.059 80 A CA -0.549 51.584 52.037 0.160 0.000 0.698 80 A CB 1.334 20.373 19.000 0.066 0.000 1.289 80 A HN 0.483 nan 8.150 nan 0.000 0.404 81 I N 1.787 122.396 120.570 0.065 0.000 2.336 81 I HA 0.437 4.608 4.170 0.001 0.000 0.292 81 I C -0.302 175.695 176.117 -0.200 0.000 0.991 81 I CA -0.783 60.439 61.300 -0.131 0.000 1.227 81 I CB 1.001 38.827 38.000 -0.289 0.000 1.366 81 I HN 0.267 nan 8.210 nan 0.000 0.466 82 V N 6.366 126.161 119.914 -0.199 0.000 2.384 82 V HA 0.356 4.476 4.120 0.001 0.000 0.287 82 V C -0.098 175.816 176.094 -0.300 0.000 1.020 82 V CA -0.697 61.519 62.300 -0.139 0.000 0.850 82 V CB 1.466 33.368 31.823 0.131 0.000 0.987 82 V HN 0.578 nan 8.190 nan 0.000 0.436 83 H N 3.272 122.295 119.070 -0.079 0.000 2.463 83 H HA 0.625 5.182 4.556 0.001 0.000 0.332 83 H C -0.181 175.001 175.328 -0.244 0.000 1.127 83 H CA -0.337 55.608 56.048 -0.173 0.000 1.238 83 H CB 2.182 31.844 29.762 -0.166 0.000 1.478 83 H HN 0.562 nan 8.280 nan 0.000 0.499 84 V N 0.018 119.782 119.914 -0.251 0.000 2.850 84 V HA 0.295 4.416 4.120 0.001 0.000 0.315 84 V C 0.496 176.417 176.094 -0.289 0.000 1.064 84 V CA -1.094 61.017 62.300 -0.316 0.000 0.979 84 V CB 1.775 33.263 31.823 -0.559 0.000 1.039 84 V HN 0.684 nan 8.190 nan 0.000 0.452 85 H N 1.485 120.519 119.070 -0.060 0.000 2.964 85 H HA 0.086 4.643 4.556 0.001 0.000 0.328 85 H C 0.957 176.300 175.328 0.025 0.000 1.030 85 H CA 1.085 57.129 56.048 -0.008 0.000 1.445 85 H CB 1.339 31.118 29.762 0.028 0.000 1.449 85 H HN 0.995 nan 8.280 nan 0.000 0.581 86 E N 2.324 122.608 120.200 0.140 0.000 2.118 86 E HA -0.096 4.254 4.350 0.001 0.000 0.195 86 E C -0.189 176.590 176.600 0.298 0.000 0.992 86 E CA 0.869 57.364 56.400 0.159 0.000 0.804 86 E CB 0.367 30.147 29.700 0.133 0.000 0.741 86 E HN 0.452 nan 8.360 nan 0.000 0.458 87 T N 0.994 115.706 114.554 0.263 0.000 2.767 87 T HA 0.217 4.567 4.350 0.001 0.000 0.284 87 T C -0.213 174.601 174.700 0.191 0.000 0.973 87 T CA -0.386 61.851 62.100 0.229 0.000 0.996 87 T CB 1.504 70.443 68.868 0.119 0.000 0.927 87 T HN 0.200 nan 8.240 nan 0.000 0.456 88 S N 2.064 117.823 115.700 0.098 0.000 2.624 88 S HA 0.125 4.596 4.470 0.001 0.000 0.263 88 S C 1.856 176.392 174.600 -0.107 0.000 1.287 88 S CA 0.000 58.085 58.200 -0.191 0.000 0.990 88 S CB 0.580 63.432 63.200 -0.579 0.000 0.950 88 S HN 0.804 nan 8.310 nan 0.000 0.561 89 T N -1.355 113.119 114.554 -0.134 0.000 2.929 89 T HA -0.018 4.333 4.350 0.001 0.000 0.271 89 T C 0.898 175.554 174.700 -0.073 0.000 1.085 89 T CA 0.993 63.040 62.100 -0.088 0.000 1.125 89 T CB -0.426 68.391 68.868 -0.086 0.000 0.874 89 T HN 0.672 nan 8.240 nan 0.000 0.494 90 E N 0.869 121.015 120.200 -0.090 0.000 2.463 90 E HA 0.285 4.635 4.350 0.001 0.000 0.193 90 E C 1.572 178.150 176.600 -0.036 0.000 1.041 90 E CA 0.489 56.852 56.400 -0.062 0.000 0.879 90 E CB 0.136 29.794 29.700 -0.069 0.000 0.997 90 E HN 0.723 nan 8.360 nan 0.000 0.478 91 G N 1.366 110.150 108.800 -0.026 0.000 2.157 91 G HA2 -0.270 3.691 3.960 0.001 0.000 0.239 91 G HA3 -0.270 3.691 3.960 0.001 0.000 0.239 91 G C 0.265 175.191 174.900 0.043 0.000 0.982 91 G CA -0.005 45.102 45.100 0.011 0.000 0.650 91 G HN 0.231 nan 8.290 nan 0.000 0.527 92 L N 0.910 122.155 121.223 0.037 0.000 2.426 92 L HA 0.298 4.638 4.340 0.001 0.000 0.271 92 L C 0.761 177.786 176.870 0.259 0.000 1.169 92 L CA -0.564 54.344 54.840 0.112 0.000 0.836 92 L CB 0.750 42.858 42.059 0.082 0.000 1.112 92 L HN 0.247 nan 8.230 nan 0.000 0.465 93 N N 1.927 120.771 118.700 0.240 0.000 2.426 93 N HA 0.012 4.752 4.740 0.001 0.000 0.257 93 N C 0.714 176.379 175.510 0.258 0.000 1.002 93 N CA -0.275 52.927 53.050 0.254 0.000 0.942 93 N CB 0.903 39.476 38.487 0.143 0.000 1.112 93 N HN 0.518 nan 8.380 nan 0.000 0.499 94 F N 5.463 125.434 119.950 0.036 0.000 2.063 94 F HA -0.268 4.259 4.527 0.001 0.000 0.298 94 F C 1.382 177.102 175.800 -0.134 0.000 1.109 94 F CA 2.035 59.790 58.000 -0.408 0.000 1.212 94 F CB -0.150 38.500 39.000 -0.583 0.000 0.973 94 F HN 0.629 nan 8.300 nan 0.000 0.480 95 N N -0.441 118.285 118.700 0.044 0.000 2.396 95 N HA -0.091 4.649 4.740 0.001 0.000 0.180 95 N C 1.330 176.773 175.510 -0.111 0.000 1.028 95 N CA 0.813 53.858 53.050 -0.008 0.000 0.893 95 N CB -0.142 38.457 38.487 0.186 0.000 0.967 95 N HN 0.305 nan 8.380 nan 0.000 0.440 96 K N 0.151 120.521 120.400 -0.048 0.000 2.486 96 K HA 0.127 4.448 4.320 0.001 0.000 0.194 96 K C 0.527 177.089 176.600 -0.064 0.000 1.033 96 K CA 0.474 56.732 56.287 -0.047 0.000 1.004 96 K CB 0.251 32.756 32.500 0.009 0.000 0.798 96 K HN 0.254 nan 8.250 nan 0.000 0.495 97 N N 0.525 119.165 118.700 -0.100 0.000 2.171 97 N HA 0.025 4.766 4.740 0.001 0.000 0.212 97 N C -0.134 175.337 175.510 -0.065 0.000 1.184 97 N CA 0.225 53.259 53.050 -0.026 0.000 0.888 97 N CB 1.334 39.858 38.487 0.062 0.000 1.038 97 N HN -0.029 nan 8.380 nan 0.000 0.517 98 V N -1.640 118.110 119.914 -0.273 0.000 3.158 98 V HA 0.768 4.888 4.120 0.001 0.000 0.311 98 V C -0.004 175.905 176.094 -0.309 0.000 1.181 98 V CA -0.837 61.298 62.300 -0.274 0.000 1.054 98 V CB 1.589 33.105 31.823 -0.511 0.000 1.085 98 V HN 0.066 nan 8.190 nan 0.000 0.446 99 S N -0.301 115.250 115.700 -0.248 0.000 2.638 99 S HA 0.797 5.267 4.470 0.001 0.000 0.302 99 S C -1.465 173.059 174.600 -0.126 0.000 1.096 99 S CA -0.623 57.392 58.200 -0.308 0.000 0.953 99 S CB 1.584 64.655 63.200 -0.214 0.000 1.107 99 S HN 0.745 nan 8.310 nan 0.000 0.503 100 Y N 0.854 121.108 120.300 -0.078 0.000 2.353 100 Y HA 0.434 4.984 4.550 0.001 0.000 0.340 100 Y C 0.810 176.656 175.900 -0.090 0.000 0.972 100 Y CA -1.253 56.807 58.100 -0.066 0.000 1.157 100 Y CB 0.376 38.814 38.460 -0.036 0.000 1.157 100 Y HN 0.616 nan 8.280 nan 0.000 0.495 101 T N 4.918 119.491 114.554 0.031 0.000 2.851 101 T HA 0.200 4.551 4.350 0.001 0.000 0.298 101 T C 0.286 174.900 174.700 -0.143 0.000 0.977 101 T CA -0.593 61.464 62.100 -0.072 0.000 1.126 101 T CB 0.246 69.049 68.868 -0.108 0.000 0.916 101 T HN 0.403 nan 8.240 nan 0.000 0.529 102 K N 1.962 122.306 120.400 -0.093 0.000 2.154 102 K HA 0.342 4.663 4.320 0.001 0.000 0.264 102 K C -0.330 176.194 176.600 -0.126 0.000 1.008 102 K CA -0.412 55.835 56.287 -0.067 0.000 0.937 102 K CB 0.503 33.017 32.500 0.023 0.000 1.002 102 K HN 0.405 nan 8.250 nan 0.000 0.469 103 F N 1.341 121.317 119.950 0.042 0.000 2.443 103 F HA 0.183 4.710 4.527 0.001 0.000 0.353 103 F C 0.963 176.780 175.800 0.027 0.000 1.101 103 F CA -0.270 57.759 58.000 0.048 0.000 1.226 103 F CB 0.686 39.711 39.000 0.041 0.000 1.140 103 F HN 0.494 nan 8.300 nan 0.000 0.557 104 A N 2.145 125.083 122.820 0.197 0.000 2.332 104 A HA 0.244 4.565 4.320 0.001 0.000 0.258 104 A C -0.274 177.381 177.584 0.118 0.000 1.087 104 A CA -0.673 51.429 52.037 0.108 0.000 0.802 104 A CB 0.137 19.171 19.000 0.057 0.000 1.042 104 A HN 0.668 nan 8.150 nan 0.000 0.489 105 D N 1.357 121.805 120.400 0.081 0.000 2.524 105 D HA 0.441 5.081 4.640 0.001 0.000 0.222 105 D C 1.097 177.441 176.300 0.074 0.000 1.142 105 D CA 1.546 55.587 54.000 0.070 0.000 0.973 105 D CB 0.068 40.901 40.800 0.056 0.000 1.025 105 D HN 1.031 nan 8.370 nan 0.000 0.519 106 G N 1.549 110.384 108.800 0.058 0.000 2.682 106 G HA2 0.085 4.046 3.960 0.001 0.000 0.256 106 G HA3 0.085 4.046 3.960 0.001 0.000 0.256 106 G C -0.309 174.696 174.900 0.175 0.000 1.333 106 G CA -0.210 44.966 45.100 0.127 0.000 0.904 106 G HN 0.792 nan 8.290 nan 0.000 0.569 107 A N -2.330 120.688 122.820 0.329 0.000 2.529 107 A HA 0.964 5.285 4.320 0.001 0.000 0.296 107 A C -0.475 177.197 177.584 0.147 0.000 1.205 107 A CA 0.532 52.691 52.037 0.203 0.000 0.671 107 A CB 1.320 20.439 19.000 0.198 0.000 1.301 107 A HN 1.660 nan 8.150 nan 0.000 0.450 108 K N -0.513 119.933 120.400 0.076 0.000 2.435 108 K HA 0.642 4.963 4.320 0.001 0.000 0.251 108 K C -0.597 176.012 176.600 0.016 0.000 0.954 108 K CA -0.652 55.650 56.287 0.026 0.000 0.820 108 K CB 1.810 34.324 32.500 0.024 0.000 1.292 108 K HN 0.932 nan 8.250 nan 0.000 0.436 109 V N 3.512 123.420 119.914 -0.009 0.000 2.814 109 V HA -0.003 4.118 4.120 0.001 0.000 0.307 109 V C 1.083 177.192 176.094 0.025 0.000 1.089 109 V CA 0.909 63.215 62.300 0.010 0.000 1.212 109 V CB -0.090 31.732 31.823 -0.002 0.000 0.912 109 V HN 0.972 nan 8.190 nan 0.000 0.497 110 K N 0.135 120.559 120.400 0.039 0.000 3.609 110 K HA -0.151 4.170 4.320 0.001 0.000 0.277 110 K C -0.004 176.615 176.600 0.033 0.000 1.196 110 K CA 1.145 57.454 56.287 0.036 0.000 1.022 110 K CB -0.953 31.564 32.500 0.028 0.000 1.292 110 K HN 0.768 nan 8.250 nan 0.000 0.484 111 D N 1.877 122.296 120.400 0.033 0.000 2.414 111 D HA 0.061 4.702 4.640 0.001 0.000 0.242 111 D C 0.387 176.702 176.300 0.025 0.000 1.129 111 D CA 0.221 54.237 54.000 0.027 0.000 0.885 111 D CB 0.569 41.388 40.800 0.030 0.000 1.198 111 D HN 0.004 nan 8.370 nan 0.000 0.437 112 R N 1.860 122.370 120.500 0.015 0.000 2.390 112 R HA 0.446 4.787 4.340 0.001 0.000 0.291 112 R C 0.086 176.385 176.300 -0.002 0.000 1.070 112 R CA -0.509 55.599 56.100 0.013 0.000 1.014 112 R CB 0.424 30.730 30.300 0.011 0.000 1.007 112 R HN 0.432 nan 8.270 nan 0.000 0.466 113 I N -2.003 118.560 120.570 -0.011 0.000 3.239 113 I HA 0.593 4.764 4.170 0.001 0.000 0.314 113 I C -0.239 175.860 176.117 -0.030 0.000 1.126 113 I CA -0.897 60.374 61.300 -0.048 0.000 0.973 113 I CB 2.163 40.084 38.000 -0.132 0.000 1.252 113 I HN 0.547 nan 8.210 nan 0.000 0.463 114 S N 1.127 116.804 115.700 -0.038 0.000 2.570 114 S HA 0.907 5.377 4.470 0.001 0.000 0.286 114 S C -1.023 173.541 174.600 -0.059 0.000 1.099 114 S CA -0.700 57.496 58.200 -0.008 0.000 0.913 114 S CB 1.713 64.950 63.200 0.061 0.000 1.085 114 S HN 0.698 nan 8.310 nan 0.000 0.480 115 V N 2.525 122.426 119.914 -0.022 0.000 2.448 115 V HA 0.549 4.670 4.120 0.001 0.000 0.295 115 V C -0.659 175.456 176.094 0.035 0.000 1.025 115 V CA -0.592 61.692 62.300 -0.027 0.000 0.859 115 V CB 1.071 32.901 31.823 0.011 0.000 0.988 115 V HN 0.897 nan 8.190 nan 0.000 0.431 116 I N 3.850 124.437 120.570 0.028 0.000 2.465 116 I HA 0.901 5.071 4.170 0.001 0.000 0.291 116 I C 0.639 176.764 176.117 0.013 0.000 1.014 116 I CA -0.034 61.290 61.300 0.039 0.000 1.093 116 I CB 1.904 39.940 38.000 0.058 0.000 1.267 116 I HN 0.835 nan 8.210 nan 0.000 0.431 117 G N 4.005 112.773 108.800 -0.052 0.000 2.435 117 G HA2 0.277 4.238 3.960 0.001 0.000 0.228 117 G HA3 0.277 4.238 3.960 0.001 0.000 0.228 117 G C -1.898 172.840 174.900 -0.270 0.000 1.198 117 G CA -0.370 44.656 45.100 -0.123 0.000 0.948 117 G HN 0.300 nan 8.290 nan 0.000 0.487 118 Y N 2.227 122.678 120.300 0.253 0.000 2.495 118 Y HA 0.399 4.950 4.550 0.001 0.000 0.362 118 Y C -2.118 173.915 175.900 0.221 0.000 0.956 118 Y CA -1.917 56.356 58.100 0.287 0.000 1.127 118 Y CB 1.339 39.997 38.460 0.331 0.000 1.173 118 Y HN 0.153 nan 8.280 nan 0.000 0.639 119 P HA -0.021 nan 4.420 nan 0.000 0.267 119 P C -0.201 177.156 177.300 0.095 0.000 1.205 119 P CA 0.192 63.365 63.100 0.122 0.000 0.765 119 P CB 0.819 32.523 31.700 0.008 0.000 0.828 120 K N 1.761 122.190 120.400 0.048 0.000 3.035 120 K HA -0.203 4.118 4.320 0.001 0.000 0.262 120 K C 1.420 177.994 176.600 -0.042 0.000 1.024 120 K CA 0.566 56.854 56.287 0.002 0.000 0.748 120 K CB -2.154 30.334 32.500 -0.020 0.000 1.247 120 K HN 0.756 nan 8.250 nan 0.000 0.482 121 G N 1.071 109.840 108.800 -0.051 0.000 2.469 121 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 121 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 121 G C 1.575 175.847 174.900 -1.047 0.000 1.150 121 G CA 1.115 45.976 45.100 -0.399 0.000 0.763 121 G HN 0.549 nan 8.290 nan 0.000 0.561 122 A N 0.308 122.747 122.820 -0.633 0.000 1.908 122 A HA -0.139 4.182 4.320 0.001 0.000 0.218 122 A C 2.374 179.803 177.584 -0.258 0.000 1.181 122 A CA 2.219 54.011 52.037 -0.407 0.000 0.627 122 A CB -0.386 18.547 19.000 -0.113 0.000 0.818 122 A HN 0.411 nan 8.150 nan 0.000 0.445 123 Q N -0.884 118.815 119.800 -0.168 0.000 2.245 123 Q HA -0.029 4.311 4.340 0.001 0.000 0.201 123 Q C 1.888 177.857 176.000 -0.051 0.000 0.955 123 Q CA 1.648 57.404 55.803 -0.078 0.000 0.870 123 Q CB -0.187 28.527 28.738 -0.040 0.000 0.945 123 Q HN 0.818 nan 8.270 nan 0.000 0.461 124 T N -3.022 111.495 114.554 -0.063 0.000 3.105 124 T HA 0.242 4.593 4.350 0.001 0.000 0.253 124 T C -0.015 174.713 174.700 0.046 0.000 1.047 124 T CA -0.404 61.723 62.100 0.045 0.000 0.944 124 T CB -0.029 68.956 68.868 0.195 0.000 1.016 124 T HN 0.165 nan 8.240 nan 0.000 0.544 125 K N 0.848 121.226 120.400 -0.036 0.000 3.096 125 K HA -0.231 4.090 4.320 0.001 0.000 0.266 125 K C -0.866 175.876 176.600 0.237 0.000 1.043 125 K CA 0.531 56.868 56.287 0.084 0.000 0.758 125 K CB -2.794 29.789 32.500 0.139 0.000 1.260 125 K HN 0.555 nan 8.250 nan 0.000 0.481 126 Y N -1.988 118.405 120.300 0.154 0.000 3.234 126 Y HA -0.303 4.247 4.550 0.001 0.000 0.207 126 Y C 0.300 176.502 175.900 0.504 0.000 1.316 126 Y CA 0.941 59.186 58.100 0.240 0.000 1.309 126 Y CB -1.517 36.855 38.460 -0.145 0.000 1.408 126 Y HN 0.207 nan 8.280 nan 0.000 0.544 127 K N 0.647 121.276 120.400 0.381 0.000 2.326 127 K HA 0.319 4.639 4.320 0.001 0.000 0.275 127 K C 0.575 177.154 176.600 -0.036 0.000 1.018 127 K CA -0.409 55.932 56.287 0.089 0.000 0.962 127 K CB 0.686 33.079 32.500 -0.178 0.000 0.953 127 K HN 0.326 nan 8.250 nan 0.000 0.475 128 M N 3.769 123.200 119.600 -0.281 0.000 2.180 128 M HA 0.288 4.768 4.480 0.001 0.000 0.358 128 M C -1.415 174.481 176.300 -0.674 0.000 1.233 128 M CA -0.126 54.863 55.300 -0.517 0.000 1.114 128 M CB 0.353 32.714 32.600 -0.398 0.000 1.594 128 M HN 0.395 nan 8.290 nan 0.000 0.467 129 F N 2.292 122.134 119.950 -0.181 0.000 2.563 129 F HA 0.452 4.980 4.527 0.001 0.000 0.316 129 F C -0.244 175.515 175.800 -0.068 0.000 1.076 129 F CA -0.718 57.227 58.000 -0.091 0.000 0.921 129 F CB 1.771 40.756 39.000 -0.024 0.000 1.209 129 F HN 0.498 nan 8.300 nan 0.000 0.462 130 E N 1.131 121.423 120.200 0.153 0.000 2.187 130 E HA 0.535 4.885 4.350 0.001 0.000 0.268 130 E C -1.465 175.220 176.600 0.141 0.000 0.896 130 E CA -0.470 56.007 56.400 0.129 0.000 0.766 130 E CB 1.711 31.489 29.700 0.130 0.000 1.142 130 E HN 0.507 nan 8.360 nan 0.000 0.408 131 S N 2.901 118.675 115.700 0.124 0.000 2.561 131 S HA 0.427 4.898 4.470 0.001 0.000 0.303 131 S C -0.739 173.919 174.600 0.098 0.000 1.110 131 S CA -0.613 57.661 58.200 0.124 0.000 1.034 131 S CB 1.158 64.450 63.200 0.154 0.000 1.010 131 S HN 0.575 nan 8.310 nan 0.000 0.482 132 T N 1.903 116.510 114.554 0.088 0.000 2.907 132 T HA 0.894 5.245 4.350 0.001 0.000 0.284 132 T C 0.531 175.278 174.700 0.078 0.000 1.004 132 T CA -0.168 61.974 62.100 0.069 0.000 1.063 132 T CB 1.350 70.252 68.868 0.057 0.000 0.992 132 T HN 0.983 nan 8.240 nan 0.000 0.483 133 G N 0.584 109.425 108.800 0.068 0.000 2.500 133 G HA2 0.587 4.547 3.960 0.001 0.000 0.299 133 G HA3 0.587 4.547 3.960 0.001 0.000 0.299 133 G C -1.333 173.611 174.900 0.072 0.000 1.242 133 G CA -0.774 44.378 45.100 0.086 0.000 0.859 133 G HN 0.866 nan 8.290 nan 0.000 0.481 134 T N 0.621 115.234 114.554 0.099 0.000 2.893 134 T HA 0.544 4.894 4.350 0.001 0.000 0.293 134 T C -0.111 174.668 174.700 0.132 0.000 1.027 134 T CA -0.277 61.875 62.100 0.086 0.000 0.988 134 T CB 1.609 70.519 68.868 0.069 0.000 1.043 134 T HN 0.467 nan 8.240 nan 0.000 0.461 135 I N 3.302 123.937 120.570 0.109 0.000 2.471 135 I HA 0.122 4.293 4.170 0.001 0.000 0.286 135 I C 0.848 177.039 176.117 0.123 0.000 1.079 135 I CA -0.226 61.159 61.300 0.142 0.000 1.398 135 I CB 0.537 38.593 38.000 0.093 0.000 1.403 135 I HN 0.611 nan 8.210 nan 0.000 0.530 136 N N 3.439 122.231 118.700 0.154 0.000 2.294 136 N HA 0.053 4.794 4.740 0.001 0.000 0.186 136 N C -0.201 175.437 175.510 0.212 0.000 1.107 136 N CA 0.261 53.400 53.050 0.149 0.000 0.884 136 N CB 0.361 38.928 38.487 0.133 0.000 1.030 136 N HN 0.615 nan 8.380 nan 0.000 0.482 137 H N -0.667 118.460 119.070 0.095 0.000 3.086 137 H HA 0.512 5.069 4.556 0.001 0.000 0.353 137 H C -1.639 173.727 175.328 0.064 0.000 1.134 137 H CA -0.463 55.654 56.048 0.114 0.000 1.248 137 H CB 1.266 31.168 29.762 0.234 0.000 1.878 137 H HN -0.195 nan 8.280 nan 0.000 0.527 138 I N 3.554 123.916 120.570 -0.346 0.000 2.478 138 I HA 0.363 4.534 4.170 0.001 0.000 0.287 138 I C -0.808 175.110 176.117 -0.332 0.000 1.042 138 I CA -0.520 60.586 61.300 -0.324 0.000 1.067 138 I CB 1.976 39.672 38.000 -0.506 0.000 1.233 138 I HN 0.483 nan 8.210 nan 0.000 0.431 139 S N 4.194 119.881 115.700 -0.021 0.000 2.736 139 S HA 0.702 5.173 4.470 0.001 0.000 0.285 139 S C 0.261 174.933 174.600 0.120 0.000 1.163 139 S CA 0.354 58.581 58.200 0.045 0.000 1.025 139 S CB 1.091 64.409 63.200 0.198 0.000 1.030 139 S HN 1.153 nan 8.310 nan 0.000 0.486 140 G N 4.020 112.857 108.800 0.061 0.000 2.629 140 G HA2 -0.365 3.596 3.960 0.001 0.000 0.313 140 G HA3 -0.365 3.596 3.960 0.001 0.000 0.313 140 G C 0.878 175.901 174.900 0.204 0.000 1.217 140 G CA 1.212 46.382 45.100 0.116 0.000 0.994 140 G HN 1.769 nan 8.290 nan 0.000 0.549 141 T N -1.724 112.967 114.554 0.228 0.000 3.188 141 T HA 0.539 4.889 4.350 0.001 0.000 0.250 141 T C 0.299 175.199 174.700 0.333 0.000 1.077 141 T CA 0.842 63.113 62.100 0.284 0.000 0.967 141 T CB -0.070 68.894 68.868 0.159 0.000 1.006 141 T HN 0.950 nan 8.240 nan 0.000 0.552 142 F N 3.038 123.090 119.950 0.170 0.000 2.443 142 F HA 0.712 5.240 4.527 0.001 0.000 0.335 142 F C -0.575 175.352 175.800 0.211 0.000 1.104 142 F CA -1.618 56.505 58.000 0.204 0.000 1.013 142 F CB 1.564 40.654 39.000 0.151 0.000 1.136 142 F HN 0.189 nan 8.300 nan 0.000 0.470 143 M N 4.076 123.291 119.600 -0.641 0.000 2.531 143 M HA 0.546 5.027 4.480 0.001 0.000 0.286 143 M C -1.963 173.958 176.300 -0.631 0.000 1.232 143 M CA -0.757 54.281 55.300 -0.437 0.000 0.877 143 M CB 2.355 34.974 32.600 0.031 0.000 1.726 143 M HN 0.675 nan 8.290 nan 0.000 0.463 144 E N 2.452 122.553 120.200 -0.165 0.000 2.212 144 E HA 0.790 5.140 4.350 0.001 0.000 0.268 144 E C -1.996 174.657 176.600 0.089 0.000 0.902 144 E CA -0.712 55.664 56.400 -0.039 0.000 0.779 144 E CB 1.924 31.774 29.700 0.251 0.000 1.172 144 E HN 0.653 nan 8.360 nan 0.000 0.409 145 F N 0.972 120.893 119.950 -0.049 0.000 2.668 145 F HA 0.405 4.933 4.527 0.001 0.000 0.309 145 F C -0.524 175.234 175.800 -0.071 0.000 1.117 145 F CA -1.053 56.922 58.000 -0.041 0.000 0.951 145 F CB 0.943 39.919 39.000 -0.041 0.000 1.323 145 F HN 0.278 nan 8.300 nan 0.000 0.451 146 D N 0.336 120.829 120.400 0.154 0.000 2.501 146 D HA 0.359 5.000 4.640 0.001 0.000 0.224 146 D C 0.234 176.600 176.300 0.109 0.000 1.202 146 D CA -0.122 53.905 54.000 0.044 0.000 0.829 146 D CB 0.173 40.992 40.800 0.032 0.000 1.023 146 D HN 0.824 nan 8.370 nan 0.000 0.499 147 A N 0.634 123.591 122.820 0.229 0.000 2.511 147 A HA 0.231 4.552 4.320 0.001 0.000 0.242 147 A C -0.320 177.359 177.584 0.159 0.000 1.069 147 A CA -0.433 51.724 52.037 0.199 0.000 0.763 147 A CB -0.256 18.873 19.000 0.215 0.000 1.001 147 A HN 0.383 nan 8.150 nan 0.000 0.498 148 Y N 2.054 122.370 120.300 0.025 0.000 2.717 148 Y HA 0.299 4.849 4.550 0.001 0.000 0.330 148 Y C 0.442 176.338 175.900 -0.006 0.000 1.217 148 Y CA 1.111 59.203 58.100 -0.014 0.000 1.506 148 Y CB 0.113 38.555 38.460 -0.030 0.000 1.268 148 Y HN 0.947 nan 8.280 nan 0.000 0.561 149 A N 6.025 128.489 122.820 -0.594 0.000 2.587 149 A HA 0.725 5.045 4.320 0.001 0.000 0.293 149 A C -1.431 175.822 177.584 -0.551 0.000 1.087 149 A CA -0.919 50.881 52.037 -0.396 0.000 0.692 149 A CB 1.776 20.675 19.000 -0.167 0.000 1.291 149 A HN 0.750 nan 8.150 nan 0.000 0.407 150 Q N 0.049 119.672 119.800 -0.295 0.000 2.495 150 Q HA 0.480 4.821 4.340 0.001 0.000 0.287 150 Q C -2.762 173.189 176.000 -0.083 0.000 1.078 150 Q CA -2.155 53.519 55.803 -0.215 0.000 0.793 150 Q CB 2.111 30.755 28.738 -0.157 0.000 1.459 150 Q HN 0.456 nan 8.270 nan 0.000 0.422 151 P HA -0.082 nan 4.420 nan 0.000 0.263 151 P C 0.449 177.783 177.300 0.057 0.000 1.175 151 P CA 1.658 64.767 63.100 0.015 0.000 0.761 151 P CB 0.272 31.980 31.700 0.013 0.000 0.794 152 G N 2.912 111.779 108.800 0.111 0.000 2.284 152 G HA2 -0.265 3.695 3.960 0.001 0.000 0.216 152 G HA3 -0.265 3.695 3.960 0.001 0.000 0.216 152 G C 1.063 176.086 174.900 0.204 0.000 1.009 152 G CA 0.151 45.355 45.100 0.174 0.000 0.625 152 G HN 0.532 nan 8.290 nan 0.000 0.501 153 N N 0.769 119.553 118.700 0.139 0.000 2.467 153 N HA 0.274 5.014 4.740 0.001 0.000 0.184 153 N C 0.772 176.370 175.510 0.148 0.000 1.106 153 N CA 0.495 53.627 53.050 0.136 0.000 0.892 153 N CB 0.162 38.694 38.487 0.075 0.000 0.969 153 N HN 0.314 nan 8.380 nan 0.000 0.454 154 S N -0.273 115.523 115.700 0.161 0.000 2.544 154 S HA 0.231 4.702 4.470 0.001 0.000 0.290 154 S C 1.296 175.971 174.600 0.124 0.000 1.276 154 S CA 0.717 59.029 58.200 0.186 0.000 1.075 154 S CB 0.475 63.849 63.200 0.291 0.000 0.849 154 S HN 0.592 nan 8.310 nan 0.000 0.494 155 G N 3.148 112.027 108.800 0.131 0.000 2.176 155 G HA2 -0.258 3.703 3.960 0.001 0.000 0.253 155 G HA3 -0.258 3.703 3.960 0.001 0.000 0.253 155 G C 0.221 175.204 174.900 0.137 0.000 0.979 155 G CA 0.089 45.248 45.100 0.098 0.000 0.641 155 G HN 0.721 nan 8.290 nan 0.000 0.530 156 S N 3.255 119.041 115.700 0.144 0.000 2.537 156 S HA 0.427 4.898 4.470 0.001 0.000 0.286 156 S C -1.572 173.068 174.600 0.066 0.000 1.299 156 S CA -0.208 58.066 58.200 0.122 0.000 1.067 156 S CB 1.245 64.510 63.200 0.108 0.000 0.864 156 S HN 0.428 nan 8.310 nan 0.000 0.494 157 P HA 0.109 nan 4.420 nan 0.000 0.268 157 P C -0.944 176.300 177.300 -0.094 0.000 1.205 157 P CA -0.215 62.873 63.100 -0.020 0.000 0.771 157 P CB 0.426 32.120 31.700 -0.010 0.000 0.858 158 V N 5.077 124.880 119.914 -0.185 0.000 2.347 158 V HA 0.297 4.418 4.120 0.001 0.000 0.280 158 V C 0.523 176.496 176.094 -0.202 0.000 1.021 158 V CA -0.456 61.674 62.300 -0.282 0.000 0.847 158 V CB 0.899 32.419 31.823 -0.506 0.000 0.990 158 V HN 0.378 nan 8.190 nan 0.000 0.444 159 L N 4.856 125.997 121.223 -0.136 0.000 2.334 159 L HA 0.580 4.921 4.340 0.001 0.000 0.273 159 L C 0.321 177.166 176.870 -0.041 0.000 1.013 159 L CA -0.794 54.007 54.840 -0.065 0.000 0.816 159 L CB 2.009 44.062 42.059 -0.009 0.000 1.278 159 L HN 0.763 nan 8.230 nan 0.000 0.431 160 N N -0.037 118.649 118.700 -0.022 0.000 2.322 160 N HA -0.004 4.737 4.740 0.001 0.000 0.270 160 N C 0.882 176.379 175.510 -0.021 0.000 1.286 160 N CA -0.029 53.011 53.050 -0.017 0.000 0.948 160 N CB 0.253 38.734 38.487 -0.009 0.000 1.164 160 N HN 0.593 nan 8.380 nan 0.000 0.551 161 S N -1.427 114.246 115.700 -0.045 0.000 2.469 161 S HA -0.094 4.376 4.470 0.001 0.000 0.238 161 S C 0.839 175.325 174.600 -0.189 0.000 0.998 161 S CA 0.705 58.849 58.200 -0.094 0.000 0.957 161 S CB -0.444 62.716 63.200 -0.066 0.000 0.764 161 S HN 0.640 nan 8.310 nan 0.000 0.514 162 K N 0.171 120.490 120.400 -0.136 0.000 2.410 162 K HA 0.210 4.530 4.320 0.001 0.000 0.200 162 K C -0.544 175.997 176.600 -0.099 0.000 1.023 162 K CA -0.074 56.120 56.287 -0.153 0.000 1.149 162 K CB -0.206 32.253 32.500 -0.069 0.000 0.859 162 K HN 0.577 nan 8.250 nan 0.000 0.514 163 H N 0.279 119.305 119.070 -0.074 0.000 2.862 163 H HA -0.163 4.393 4.556 0.001 0.000 0.290 163 H C -0.764 174.507 175.328 -0.096 0.000 1.211 163 H CA 0.141 56.126 56.048 -0.105 0.000 1.140 163 H CB -1.188 28.486 29.762 -0.148 0.000 1.341 163 H HN 0.375 nan 8.280 nan 0.000 0.392 164 E N 0.654 120.874 120.200 0.035 0.000 2.248 164 E HA 0.359 4.710 4.350 0.001 0.000 0.272 164 E C -0.243 176.343 176.600 -0.024 0.000 1.008 164 E CA -1.098 55.302 56.400 0.000 0.000 0.856 164 E CB 1.771 31.483 29.700 0.019 0.000 1.120 164 E HN 0.039 nan 8.360 nan 0.000 0.397 165 L N 3.270 124.459 121.223 -0.056 0.000 2.313 165 L HA 0.181 4.522 4.340 0.001 0.000 0.282 165 L C 0.051 176.914 176.870 -0.013 0.000 1.092 165 L CA 0.747 55.543 54.840 -0.073 0.000 0.831 165 L CB 0.304 42.269 42.059 -0.156 0.000 1.159 165 L HN 0.685 nan 8.230 nan 0.000 0.442 166 I N 3.635 124.128 120.570 -0.128 0.000 2.731 166 I HA 0.348 4.519 4.170 0.001 0.000 0.260 166 I C 1.187 176.979 176.117 -0.541 0.000 1.138 166 I CA 0.707 61.881 61.300 -0.211 0.000 1.461 166 I CB -0.102 37.806 38.000 -0.153 0.000 1.128 166 I HN 0.776 nan 8.210 nan 0.000 0.438 167 G N 0.978 109.341 108.800 -0.729 0.000 2.335 167 G HA2 0.439 4.399 3.960 0.001 0.000 0.291 167 G HA3 0.439 4.399 3.960 0.001 0.000 0.291 167 G C -1.695 172.804 174.900 -0.669 0.000 1.261 167 G CA -0.530 43.727 45.100 -1.405 0.000 0.871 167 G HN 0.102 nan 8.290 nan 0.000 0.491 168 I N -1.750 118.587 120.570 -0.387 0.000 2.828 168 I HA 0.807 4.978 4.170 0.001 0.000 0.302 168 I C -0.530 175.668 176.117 0.135 0.000 1.101 168 I CA -1.220 60.056 61.300 -0.039 0.000 1.031 168 I CB 2.298 40.368 38.000 0.118 0.000 1.231 168 I HN 0.677 nan 8.210 nan 0.000 0.427 169 L N 4.214 125.550 121.223 0.188 0.000 2.397 169 L HA 0.213 4.554 4.340 0.001 0.000 0.271 169 L C 0.048 177.098 176.870 0.300 0.000 1.148 169 L CA 0.027 55.048 54.840 0.301 0.000 0.825 169 L CB 0.781 43.005 42.059 0.275 0.000 1.117 169 L HN 0.867 nan 8.230 nan 0.000 0.456 170 Y N 2.968 123.397 120.300 0.214 0.000 2.435 170 Y HA 0.748 5.298 4.550 0.001 0.000 0.270 170 Y C -0.118 175.913 175.900 0.219 0.000 1.093 170 Y CA 0.041 58.286 58.100 0.242 0.000 1.226 170 Y CB 0.059 38.660 38.460 0.235 0.000 1.289 170 Y HN 0.525 nan 8.280 nan 0.000 0.529 171 A N 0.497 123.056 122.820 -0.436 0.000 2.612 171 A HA 0.757 5.078 4.320 0.001 0.000 0.293 171 A C -0.427 176.954 177.584 -0.339 0.000 1.075 171 A CA -0.433 51.441 52.037 -0.271 0.000 0.680 171 A CB 0.709 19.597 19.000 -0.187 0.000 1.279 171 A HN 0.642 nan 8.150 nan 0.000 0.411 172 G N -0.128 108.517 108.800 -0.259 0.000 2.601 172 G HA2 0.655 4.615 3.960 0.001 0.000 0.317 172 G HA3 0.655 4.615 3.960 0.001 0.000 0.317 172 G C 0.174 174.889 174.900 -0.309 0.000 1.246 172 G CA 0.267 45.120 45.100 -0.411 0.000 1.012 172 G HN 1.630 nan 8.290 nan 0.000 0.494 177 E N -0.925 119.201 120.200 -0.123 0.000 2.401 177 E HA 0.564 4.914 4.350 0.001 0.000 0.280 177 E C -1.582 174.870 176.600 -0.246 0.000 1.039 177 E CA -0.498 55.752 56.400 -0.251 0.000 0.814 177 E CB 1.682 31.282 29.700 -0.167 0.000 1.275 177 E HN 0.402 nan 8.360 nan 0.000 0.448 178 S N 0.126 115.587 115.700 -0.399 0.000 2.543 178 S HA 0.275 4.745 4.470 0.001 0.000 0.273 178 S C -1.009 173.434 174.600 -0.262 0.000 1.152 178 S CA -0.474 57.552 58.200 -0.289 0.000 0.910 178 S CB 1.672 64.679 63.200 -0.322 0.000 1.105 178 S HN 0.587 nan 8.310 nan 0.000 0.465 179 E N 1.894 122.009 120.200 -0.141 0.000 2.624 179 E HA 0.197 4.548 4.350 0.001 0.000 0.210 179 E C -0.499 176.005 176.600 -0.161 0.000 0.997 179 E CA -0.088 56.263 56.400 -0.083 0.000 0.999 179 E CB 0.741 30.459 29.700 0.030 0.000 1.040 179 E HN 0.357 nan 8.360 nan 0.000 0.469 180 K N 1.566 121.795 120.400 -0.284 0.000 2.575 180 K HA 0.305 4.626 4.320 0.001 0.000 0.236 180 K C -1.370 174.747 176.600 -0.804 0.000 0.976 180 K CA -0.226 55.816 56.287 -0.408 0.000 0.985 180 K CB 0.469 32.805 32.500 -0.274 0.000 1.198 180 K HN -0.026 nan 8.250 nan 0.000 0.464 181 N N 2.006 120.112 118.700 -0.990 0.000 2.328 181 N HA 0.523 5.264 4.740 0.001 0.000 0.299 181 N C -1.543 173.049 175.510 -1.529 0.000 1.179 181 N CA -0.650 51.615 53.050 -1.309 0.000 0.793 181 N CB 1.099 38.964 38.487 -1.036 0.000 1.366 181 N HN 0.119 nan 8.380 nan 0.000 0.493 182 F N -0.079 119.382 119.950 -0.815 0.000 2.532 182 F HA 0.740 5.268 4.527 0.001 0.000 0.321 182 F C 0.776 176.294 175.800 -0.471 0.000 1.089 182 F CA -0.987 56.600 58.000 -0.688 0.000 0.926 182 F CB 1.813 40.458 39.000 -0.591 0.000 1.168 182 F HN 0.425 nan 8.300 nan 0.000 0.459 183 G N 0.588 109.496 108.800 0.181 0.000 2.605 183 G HA2 0.577 4.538 3.960 0.001 0.000 0.296 183 G HA3 0.577 4.538 3.960 0.001 0.000 0.296 183 G C -1.777 173.411 174.900 0.480 0.000 1.304 183 G CA -0.914 44.473 45.100 0.478 0.000 0.941 183 G HN 0.427 nan 8.290 nan 0.000 0.475 184 V N 1.256 121.393 119.914 0.371 0.000 2.427 184 V HA 0.151 4.272 4.120 0.001 0.000 0.268 184 V C -0.467 175.652 176.094 0.041 0.000 1.046 184 V CA -0.398 62.020 62.300 0.197 0.000 0.970 184 V CB 0.321 32.269 31.823 0.207 0.000 1.001 184 V HN 0.593 nan 8.190 nan 0.000 0.476 185 Y N 6.249 126.559 120.300 0.016 0.000 2.365 185 Y HA 0.473 5.024 4.550 0.001 0.000 0.340 185 Y C -0.193 175.796 175.900 0.148 0.000 1.016 185 Y CA -0.960 57.125 58.100 -0.026 0.000 1.196 185 Y CB 0.665 39.144 38.460 0.031 0.000 1.167 185 Y HN 0.530 nan 8.280 nan 0.000 0.509 186 F N 5.376 125.068 119.950 -0.429 0.000 2.439 186 F HA 0.158 4.686 4.527 0.001 0.000 0.356 186 F C 0.885 176.471 175.800 -0.357 0.000 1.161 186 F CA -1.007 56.831 58.000 -0.271 0.000 1.151 186 F CB -0.628 38.315 39.000 -0.097 0.000 1.222 186 F HN 0.478 nan 8.300 nan 0.000 0.558 187 T N 1.098 115.698 114.554 0.075 0.000 2.816 187 T HA 0.249 4.599 4.350 0.001 0.000 0.282 187 T C -1.665 173.036 174.700 0.001 0.000 0.993 187 T CA -1.711 60.445 62.100 0.093 0.000 0.994 187 T CB 1.214 70.176 68.868 0.158 0.000 1.025 187 T HN 0.163 nan 8.240 nan 0.000 0.529 188 P HA -0.080 nan 4.420 nan 0.000 0.216 188 P C 2.181 179.450 177.300 -0.052 0.000 1.150 188 P CA 2.003 65.074 63.100 -0.048 0.000 0.843 188 P CB -0.396 31.297 31.700 -0.013 0.000 0.787 189 Q N 0.073 119.871 119.800 -0.002 0.000 2.061 189 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 189 Q C 2.217 178.225 176.000 0.013 0.000 0.984 189 Q CA 1.853 57.670 55.803 0.023 0.000 0.846 189 Q CB -1.847 26.924 28.738 0.055 0.000 0.902 189 Q HN 0.265 nan 8.270 nan 0.000 0.421 190 L N -0.289 120.904 121.223 -0.049 0.000 2.109 190 L HA -0.109 4.232 4.340 0.001 0.000 0.207 190 L C 2.865 179.609 176.870 -0.210 0.000 1.086 190 L CA 1.672 56.438 54.840 -0.125 0.000 0.760 190 L CB -0.336 41.618 42.059 -0.175 0.000 0.910 190 L HN 0.478 nan 8.230 nan 0.000 0.437 191 K N 0.800 121.002 120.400 -0.330 0.000 2.063 191 K HA -0.275 4.046 4.320 0.001 0.000 0.208 191 K C 2.008 178.371 176.600 -0.395 0.000 1.048 191 K CA 1.870 57.781 56.287 -0.627 0.000 0.928 191 K CB 0.014 32.066 32.500 -0.746 0.000 0.713 191 K HN 0.252 nan 8.250 nan 0.000 0.442 192 E N -0.308 119.777 120.200 -0.192 0.000 2.077 192 E HA -0.219 4.131 4.350 0.001 0.000 0.193 192 E C 1.845 178.430 176.600 -0.024 0.000 0.989 192 E CA 1.289 57.633 56.400 -0.094 0.000 0.800 192 E CB -0.261 29.424 29.700 -0.025 0.000 0.746 192 E HN 0.393 nan 8.360 nan 0.000 0.452 193 F N 1.244 121.144 119.950 -0.084 0.000 2.069 193 F HA -0.194 4.334 4.527 0.001 0.000 0.298 193 F C 1.844 177.618 175.800 -0.044 0.000 1.113 193 F CA 1.686 59.679 58.000 -0.010 0.000 1.214 193 F CB -0.359 38.705 39.000 0.106 0.000 0.978 193 F HN 0.012 nan 8.300 nan 0.000 0.474 194 I N 0.464 120.832 120.570 -0.337 0.000 2.127 194 I HA -0.347 3.824 4.170 0.001 0.000 0.241 194 I C 2.525 178.492 176.117 -0.250 0.000 1.075 194 I CA 1.820 62.889 61.300 -0.386 0.000 1.334 194 I CB -0.757 37.145 38.000 -0.163 0.000 1.040 194 I HN 0.273 nan 8.210 nan 0.000 0.405 195 Q N 0.138 119.832 119.800 -0.177 0.000 2.119 195 Q HA -0.234 4.107 4.340 0.001 0.000 0.201 195 Q C 1.918 177.852 176.000 -0.111 0.000 0.972 195 Q CA 1.609 57.350 55.803 -0.103 0.000 0.847 195 Q CB -0.357 28.319 28.738 -0.103 0.000 0.903 195 Q HN 0.428 nan 8.270 nan 0.000 0.433 196 N N 0.940 119.561 118.700 -0.131 0.000 2.348 196 N HA -0.132 4.608 4.740 0.001 0.000 0.185 196 N C 0.713 176.148 175.510 -0.126 0.000 1.019 196 N CA 0.918 53.906 53.050 -0.104 0.000 0.880 196 N CB 0.074 38.522 38.487 -0.066 0.000 0.965 196 N HN 0.169 nan 8.380 nan 0.000 0.437 197 N N -0.369 118.214 118.700 -0.196 0.000 2.234 197 N HA 0.142 4.882 4.740 0.001 0.000 0.227 197 N C -0.663 174.850 175.510 0.006 0.000 1.151 197 N CA -0.093 52.877 53.050 -0.135 0.000 0.865 197 N CB 1.048 39.355 38.487 -0.302 0.000 1.066 197 N HN 0.254 nan 8.380 nan 0.000 0.515 198 I N 1.607 122.152 120.570 -0.042 0.000 2.395 198 I HA 0.059 4.230 4.170 0.001 0.000 0.289 198 I C 1.036 177.119 176.117 -0.056 0.000 1.023 198 I CA -0.265 61.023 61.300 -0.019 0.000 1.350 198 I CB 0.997 38.953 38.000 -0.073 0.000 1.409 198 I HN -0.108 nan 8.210 nan 0.000 0.507 199 E N 0.000 120.153 120.200 -0.078 0.000 2.725 199 E HA 0.000 4.351 4.350 0.001 0.000 0.291 199 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 199 E CB 0.000 29.601 29.700 -0.166 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440