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 3oi5_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.079 176.300 -0.368 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 0.719 120.824 120.400 -0.492 0.000 2.591 2 K HA 0.453 4.773 4.320 -0.000 0.000 0.280 2 K C 0.891 176.968 176.600 -0.872 0.000 0.964 2 K CA 0.531 56.259 56.287 -0.932 0.000 1.014 2 K CB 0.383 32.551 32.500 -0.553 0.000 0.877 2 K HN 0.748 nan 8.250 nan 0.000 0.502 3 G N 1.049 109.257 108.800 -0.987 0.000 2.646 3 G HA2 0.667 4.627 3.960 -0.000 0.000 0.291 3 G HA3 0.667 4.627 3.960 -0.000 0.000 0.291 3 G C -1.766 173.042 174.900 -0.154 0.000 1.445 3 G CA -0.723 44.167 45.100 -0.351 0.000 0.814 3 G HN 0.586 nan 8.290 nan 0.000 0.495 4 I N -0.181 120.315 120.570 -0.125 0.000 2.828 4 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 4 I C -1.024 174.929 176.117 -0.273 0.000 1.459 4 I CA -1.019 60.177 61.300 -0.174 0.000 1.015 4 I CB 1.879 39.736 38.000 -0.240 0.000 1.345 4 I HN 0.481 nan 8.210 nan 0.000 0.449 5 L N 5.245 126.236 121.223 -0.386 0.000 2.439 5 L HA 0.822 5.162 4.340 -0.000 0.000 0.261 5 L C 0.565 176.830 176.870 -1.009 0.000 1.153 5 L CA -0.227 54.259 54.840 -0.589 0.000 0.808 5 L CB 0.935 42.645 42.059 -0.582 0.000 1.126 5 L HN 0.780 nan 8.230 nan 0.000 0.460 6 G N -0.048 108.266 108.800 -0.811 0.000 2.550 6 G HA2 0.454 4.414 3.960 -0.000 0.000 0.293 6 G HA3 0.454 4.414 3.960 -0.000 0.000 0.293 6 G C -1.990 172.917 174.900 0.011 0.000 1.402 6 G CA -0.360 44.430 45.100 -0.517 0.000 0.784 6 G HN 0.489 nan 8.290 nan 0.000 0.482 7 V N 0.067 120.095 119.914 0.189 0.000 2.447 7 V HA 0.695 4.815 4.120 -0.000 0.000 0.292 7 V C 0.140 176.271 176.094 0.062 0.000 1.021 7 V CA -0.887 61.503 62.300 0.150 0.000 0.850 7 V CB 1.106 33.045 31.823 0.194 0.000 1.005 7 V HN 0.985 nan 8.190 nan 0.000 0.426 8 K N 4.492 124.905 120.400 0.020 0.000 2.477 8 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 8 K C 0.905 177.509 176.600 0.007 0.000 1.054 8 K CA 1.035 57.322 56.287 0.000 0.000 1.135 8 K CB 1.221 33.716 32.500 -0.010 0.000 0.854 8 K HN 1.066 nan 8.250 nan 0.000 0.484 9 V N 1.824 121.738 119.914 0.000 0.000 2.685 9 V HA 0.404 4.524 4.120 -0.000 0.000 0.244 9 V C 0.752 176.840 176.094 -0.010 0.000 1.054 9 V CA 1.222 63.521 62.300 -0.001 0.000 1.076 9 V CB -0.469 31.353 31.823 -0.002 0.000 0.725 9 V HN 1.029 nan 8.190 nan 0.000 0.467 10 G N 0.447 109.238 108.800 -0.015 0.000 2.361 10 G HA2 0.340 4.300 3.960 -0.000 0.000 0.305 10 G HA3 0.340 4.300 3.960 -0.000 0.000 0.305 10 G C -1.038 173.847 174.900 -0.024 0.000 1.367 10 G CA -0.396 44.692 45.100 -0.020 0.000 0.951 10 G HN 0.963 nan 8.290 nan 0.000 0.615 11 M N -0.701 118.882 119.600 -0.028 0.000 2.777 11 M HA 0.964 5.444 4.480 -0.000 0.000 0.307 11 M C 0.084 176.360 176.300 -0.039 0.000 1.228 11 M CA -0.385 54.895 55.300 -0.035 0.000 0.871 11 M CB 2.174 34.752 32.600 -0.037 0.000 1.721 11 M HN 1.407 nan 8.290 nan 0.000 0.487 12 T N -1.475 113.048 114.554 -0.052 0.000 2.693 12 T HA 0.557 4.907 4.350 -0.000 0.000 0.304 12 T C -1.103 173.536 174.700 -0.102 0.000 1.471 12 T CA -1.328 60.731 62.100 -0.067 0.000 0.993 12 T CB 1.421 70.254 68.868 -0.058 0.000 1.554 12 T HN 1.029 nan 8.240 nan 0.000 0.496 13 R N 0.110 120.518 120.500 -0.153 0.000 2.758 13 R HA 0.899 5.239 4.340 -0.000 0.000 0.265 13 R C -0.259 175.847 176.300 -0.324 0.000 1.016 13 R CA -1.038 54.912 56.100 -0.249 0.000 1.040 13 R CB 0.880 30.983 30.300 -0.328 0.000 1.152 13 R HN 0.808 nan 8.270 nan 0.000 0.503 14 I N -2.953 117.394 120.570 -0.373 0.000 3.730 14 I HA 0.699 4.869 4.170 -0.000 0.000 0.273 14 I C -1.035 174.704 176.117 -0.630 0.000 1.166 14 I CA -1.275 59.806 61.300 -0.366 0.000 1.156 14 I CB 1.089 39.021 38.000 -0.114 0.000 1.385 14 I HN 0.401 nan 8.210 nan 0.000 0.486 15 F N -0.283 119.668 119.950 0.002 0.000 2.599 15 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 15 F C -0.470 175.332 175.800 0.003 0.000 1.076 15 F CA -0.575 57.427 58.000 0.002 0.000 0.937 15 F CB 2.138 41.139 39.000 0.002 0.000 1.282 15 F HN 0.220 nan 8.300 nan 0.000 0.460 16 R N 1.616 122.244 120.500 0.213 0.000 2.510 16 R HA 0.257 4.597 4.340 -0.000 0.000 0.294 16 R C -0.647 175.706 176.300 0.089 0.000 1.056 16 R CA -0.539 55.628 56.100 0.113 0.000 0.918 16 R CB 1.832 32.172 30.300 0.067 0.000 1.187 16 R HN 0.826 nan 8.270 nan 0.000 0.437 17 D N 1.185 121.624 120.400 0.065 0.000 4.541 17 D HA -0.265 4.375 4.640 -0.000 0.000 0.246 17 D C -0.260 176.065 176.300 0.041 0.000 0.855 17 D CA 2.418 56.444 54.000 0.043 0.000 1.958 17 D CB -0.333 40.488 40.800 0.034 0.000 1.116 17 D HN 0.684 nan 8.370 nan 0.000 0.413 18 D N -1.055 119.378 120.400 0.056 0.000 3.629 18 D HA 0.213 4.853 4.640 -0.000 0.000 0.306 18 D C -0.798 175.557 176.300 0.093 0.000 1.431 18 D CA -0.150 53.880 54.000 0.050 0.000 0.748 18 D CB 0.205 41.013 40.800 0.013 0.000 1.315 18 D HN 0.573 nan 8.370 nan 0.000 0.667 19 R N -0.946 119.645 120.500 0.152 0.000 2.584 19 R HA 0.857 5.197 4.340 -0.000 0.000 0.276 19 R C -1.046 175.381 176.300 0.211 0.000 1.046 19 R CA -0.913 55.283 56.100 0.160 0.000 0.906 19 R CB 1.400 31.750 30.300 0.084 0.000 1.215 19 R HN -0.089 nan 8.270 nan 0.000 0.449 20 A N 2.306 125.235 122.820 0.182 0.000 2.340 20 A HA 0.587 4.907 4.320 -0.000 0.000 0.268 20 A C -0.229 177.282 177.584 -0.123 0.000 1.100 20 A CA -0.640 51.357 52.037 -0.067 0.000 0.803 20 A CB 0.917 19.873 19.000 -0.073 0.000 1.043 20 A HN 0.617 nan 8.150 nan 0.000 0.488 21 V N 1.449 121.225 119.914 -0.229 0.000 2.419 21 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 21 V C -2.751 173.253 176.094 -0.149 0.000 1.017 21 V CA -1.918 60.301 62.300 -0.134 0.000 0.844 21 V CB 1.407 33.173 31.823 -0.094 0.000 1.011 21 V HN 0.777 nan 8.190 nan 0.000 0.429 22 P HA 0.171 nan 4.420 nan 0.000 0.269 22 P C -0.138 177.118 177.300 -0.073 0.000 1.263 22 P CA 0.423 63.468 63.100 -0.092 0.000 0.813 22 P CB 1.263 32.925 31.700 -0.063 0.000 0.868 23 V N 1.234 121.101 119.914 -0.078 0.000 2.881 23 V HA 0.846 4.966 4.120 -0.000 0.000 0.316 23 V C -0.225 175.839 176.094 -0.049 0.000 1.070 23 V CA -0.723 61.543 62.300 -0.057 0.000 0.976 23 V CB 1.981 33.769 31.823 -0.058 0.000 1.038 23 V HN 0.480 nan 8.190 nan 0.000 0.446 24 T N 2.076 116.606 114.554 -0.039 0.000 2.841 24 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 24 T C -0.837 173.843 174.700 -0.034 0.000 0.991 24 T CA -0.362 61.717 62.100 -0.036 0.000 0.966 24 T CB 1.184 70.032 68.868 -0.032 0.000 0.962 24 T HN 0.858 nan 8.240 nan 0.000 0.438 25 V N 6.747 126.642 119.914 -0.031 0.000 2.461 25 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 25 V C -0.044 176.033 176.094 -0.028 0.000 1.047 25 V CA -0.688 61.595 62.300 -0.029 0.000 0.955 25 V CB 0.811 32.621 31.823 -0.022 0.000 0.988 25 V HN 0.714 nan 8.190 nan 0.000 0.471 26 I N 5.807 126.355 120.570 -0.038 0.000 2.389 26 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 26 I C -0.215 175.888 176.117 -0.022 0.000 0.999 26 I CA -0.925 60.353 61.300 -0.037 0.000 1.129 26 I CB 1.448 39.400 38.000 -0.078 0.000 1.288 26 I HN 0.483 nan 8.210 nan 0.000 0.444 27 L N 6.475 127.714 121.223 0.026 0.000 2.325 27 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 27 L C 0.438 177.393 176.870 0.142 0.000 1.089 27 L CA 0.148 55.031 54.840 0.072 0.000 0.836 27 L CB 0.543 42.654 42.059 0.087 0.000 1.184 27 L HN 0.751 nan 8.230 nan 0.000 0.444 28 A N 5.090 127.938 122.820 0.046 0.000 2.801 28 A HA 0.639 4.959 4.320 -0.000 0.000 0.344 28 A C 0.621 178.289 177.584 0.140 0.000 1.322 28 A CA -0.065 51.955 52.037 -0.028 0.000 0.913 28 A CB -0.271 18.588 19.000 -0.235 0.000 1.140 28 A HN 0.823 nan 8.150 nan 0.000 0.487 29 G N 1.500 110.623 108.800 0.538 0.000 2.647 29 G HA2 0.411 4.371 3.960 -0.000 0.000 0.271 29 G HA3 0.411 4.371 3.960 -0.000 0.000 0.271 29 G C -2.534 172.541 174.900 0.291 0.000 1.300 29 G CA -1.198 44.119 45.100 0.361 0.000 0.997 29 G HN 0.405 nan 8.290 nan 0.000 0.533 30 P HA 0.156 nan 4.420 nan 0.000 0.263 30 P C -0.328 177.064 177.300 0.153 0.000 1.345 30 P CA -0.322 62.843 63.100 0.108 0.000 1.119 30 P CB 0.036 31.768 31.700 0.053 0.000 1.363 31 C N 7.516 126.905 119.300 0.149 0.000 2.442 31 C HA 0.259 4.719 4.460 -0.000 0.000 0.362 31 C C -1.894 173.138 174.990 0.070 0.000 1.242 31 C CA -1.288 57.812 59.018 0.137 0.000 1.741 31 C CB -0.177 27.593 27.740 0.050 0.000 2.378 31 C HN 0.439 nan 8.230 nan 0.000 0.549 32 P HA 0.117 nan 4.420 nan 0.000 0.291 32 P C -0.164 177.102 177.300 -0.056 0.000 1.378 32 P CA -0.057 63.027 63.100 -0.027 0.000 0.853 32 P CB 0.830 32.514 31.700 -0.026 0.000 1.002 33 V N 5.736 125.588 119.914 -0.103 0.000 2.441 33 V HA -0.031 4.089 4.120 -0.000 0.000 0.279 33 V C 0.972 176.967 176.094 -0.164 0.000 0.990 33 V CA 0.863 63.101 62.300 -0.105 0.000 1.116 33 V CB 0.166 31.907 31.823 -0.137 0.000 0.977 33 V HN 0.439 nan 8.190 nan 0.000 0.470 34 V N 5.227 125.129 119.914 -0.020 0.000 3.528 34 V HA 0.503 4.623 4.120 -0.000 0.000 0.294 34 V C 0.139 176.353 176.094 0.200 0.000 1.404 34 V CA 0.997 63.334 62.300 0.061 0.000 1.065 34 V CB -0.041 31.825 31.823 0.072 0.000 0.904 34 V HN 1.050 nan 8.190 nan 0.000 0.435 35 Q N 0.885 120.784 119.800 0.165 0.000 2.403 35 Q HA 0.517 4.857 4.340 -0.000 0.000 0.267 35 Q C -1.344 174.728 176.000 0.120 0.000 0.991 35 Q CA -0.505 55.408 55.803 0.183 0.000 0.906 35 Q CB 1.714 30.538 28.738 0.144 0.000 1.422 35 Q HN 0.499 nan 8.270 nan 0.000 0.400 36 R N 2.324 122.886 120.500 0.103 0.000 2.670 36 R HA 0.627 4.967 4.340 -0.000 0.000 0.289 36 R C -0.650 175.634 176.300 -0.028 0.000 0.965 36 R CA -0.948 55.172 56.100 0.033 0.000 0.899 36 R CB 1.848 32.171 30.300 0.038 0.000 1.173 36 R HN 0.498 nan 8.270 nan 0.000 0.456 37 R N 1.816 122.255 120.500 -0.102 0.000 2.860 37 R HA 0.186 4.526 4.340 -0.000 0.000 0.282 37 R C -0.629 175.503 176.300 -0.279 0.000 1.408 37 R CA -0.416 55.528 56.100 -0.261 0.000 1.636 37 R CB 1.073 31.056 30.300 -0.528 0.000 1.187 37 R HN 0.534 nan 8.270 nan 0.000 0.611 38 T N 3.872 118.331 114.554 -0.158 0.000 2.933 38 T HA 0.002 4.352 4.350 -0.000 0.000 0.306 38 T C -1.104 173.513 174.700 -0.139 0.000 1.045 38 T CA -0.755 61.274 62.100 -0.117 0.000 1.143 38 T CB 0.724 69.550 68.868 -0.070 0.000 1.003 38 T HN 0.219 nan 8.240 nan 0.000 0.540 39 P HA -0.178 nan 4.420 nan 0.000 0.217 39 P C 1.147 178.422 177.300 -0.042 0.000 1.151 39 P CA 1.339 64.407 63.100 -0.053 0.000 0.849 39 P CB 0.180 31.873 31.700 -0.012 0.000 0.787 40 E N -0.139 120.037 120.200 -0.040 0.000 2.265 40 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 40 E C 1.724 178.303 176.600 -0.035 0.000 0.996 40 E CA 1.055 57.437 56.400 -0.029 0.000 0.832 40 E CB -0.140 29.544 29.700 -0.027 0.000 0.756 40 E HN 0.514 nan 8.360 nan 0.000 0.491 41 K N -0.375 119.990 120.400 -0.058 0.000 2.312 41 K HA 0.114 4.434 4.320 -0.000 0.000 0.206 41 K C 1.370 177.929 176.600 -0.068 0.000 1.121 41 K CA 0.326 56.578 56.287 -0.059 0.000 0.923 41 K CB 0.457 32.917 32.500 -0.066 0.000 1.162 41 K HN -0.087 nan 8.250 nan 0.000 0.478 42 D N -0.537 119.779 120.400 -0.140 0.000 2.463 42 D HA 0.077 4.717 4.640 -0.000 0.000 0.237 42 D C 0.891 177.151 176.300 -0.066 0.000 1.013 42 D CA 1.149 55.050 54.000 -0.165 0.000 0.910 42 D CB 1.402 41.925 40.800 -0.462 0.000 1.080 42 D HN 0.426 nan 8.370 nan 0.000 0.498 43 G N 0.992 109.723 108.800 -0.116 0.000 2.159 43 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.170 43 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.170 43 G C 0.441 175.471 174.900 0.217 0.000 1.007 43 G CA 0.419 45.569 45.100 0.084 0.000 0.672 43 G HN 0.392 nan 8.290 nan 0.000 0.507 44 Y N -2.379 117.932 120.300 0.020 0.000 2.450 44 Y HA 0.421 4.971 4.550 -0.000 0.000 0.279 44 Y C 0.882 176.799 175.900 0.028 0.000 1.106 44 Y CA 0.218 58.333 58.100 0.024 0.000 1.143 44 Y CB -0.387 38.089 38.460 0.027 0.000 1.328 44 Y HN 0.731 nan 8.280 nan 0.000 0.553 45 T N 1.050 115.546 114.554 -0.097 0.000 1.969 45 T HA 0.272 4.622 4.350 -0.000 0.000 0.592 45 T C -0.377 174.371 174.700 0.081 0.000 0.903 45 T CA 0.521 62.605 62.100 -0.027 0.000 3.149 45 T CB -1.722 67.157 68.868 0.019 0.000 1.870 45 T HN 1.335 nan 8.240 nan 0.000 0.458 46 A N 2.705 125.556 122.820 0.053 0.000 2.572 46 A HA 0.842 5.162 4.320 -0.000 0.000 0.295 46 A C -0.373 177.268 177.584 0.095 0.000 1.072 46 A CA -0.893 51.235 52.037 0.153 0.000 0.691 46 A CB 1.725 20.902 19.000 0.295 0.000 1.291 46 A HN 1.150 nan 8.150 nan 0.000 0.404 47 V N 1.061 121.053 119.914 0.131 0.000 2.439 47 V HA 0.469 4.589 4.120 -0.000 0.000 0.282 47 V C 0.385 176.559 176.094 0.134 0.000 1.039 47 V CA -0.414 61.938 62.300 0.087 0.000 0.913 47 V CB 1.280 33.130 31.823 0.044 0.000 0.983 47 V HN 0.900 nan 8.190 nan 0.000 0.460 48 Q N 4.343 124.205 119.800 0.103 0.000 2.503 48 Q HA 0.333 4.673 4.340 -0.000 0.000 0.227 48 Q C -0.940 175.113 176.000 0.088 0.000 1.109 48 Q CA -0.704 55.162 55.803 0.105 0.000 0.922 48 Q CB 0.605 29.406 28.738 0.105 0.000 1.249 48 Q HN 0.588 nan 8.270 nan 0.000 0.530 49 L N 2.256 123.534 121.223 0.091 0.000 2.464 49 L HA 0.452 4.792 4.340 -0.000 0.000 0.264 49 L C 0.991 177.907 176.870 0.078 0.000 1.199 49 L CA 0.547 55.431 54.840 0.074 0.000 0.818 49 L CB 0.377 42.472 42.059 0.060 0.000 1.102 49 L HN 0.718 nan 8.230 nan 0.000 0.473 50 G N 0.007 108.862 108.800 0.091 0.000 2.820 50 G HA2 0.541 4.501 3.960 -0.000 0.000 0.291 50 G HA3 0.541 4.501 3.960 -0.000 0.000 0.291 50 G C -0.281 174.761 174.900 0.236 0.000 1.323 50 G CA -0.202 44.973 45.100 0.125 0.000 1.055 50 G HN 0.606 nan 8.290 nan 0.000 0.520 51 F N -2.314 117.639 119.950 0.004 0.000 2.637 51 F HA 0.395 4.922 4.527 -0.000 0.000 0.342 51 F C -0.501 175.295 175.800 -0.007 0.000 0.822 51 F CA -0.218 57.781 58.000 -0.003 0.000 1.046 51 F CB 0.816 39.814 39.000 -0.003 0.000 0.921 51 F HN 0.171 nan 8.300 nan 0.000 0.649 52 L N 2.808 123.938 121.223 -0.156 0.000 2.408 52 L HA 0.446 4.786 4.340 -0.000 0.000 0.257 52 L C -1.820 174.969 176.870 -0.135 0.000 1.053 52 L CA -1.936 52.740 54.840 -0.273 0.000 0.922 52 L CB 0.579 42.453 42.059 -0.308 0.000 1.261 52 L HN -0.146 nan 8.230 nan 0.000 0.458 53 P HA -0.254 nan 4.420 nan 0.000 0.240 53 P C -0.396 176.875 177.300 -0.048 0.000 0.874 53 P CA 1.026 64.088 63.100 -0.063 0.000 1.103 53 P CB -0.152 31.509 31.700 -0.065 0.000 0.713 54 Q N 0.878 120.651 119.800 -0.045 0.000 2.757 54 Q HA -0.088 4.252 4.340 -0.000 0.000 0.366 54 Q C -0.796 175.188 176.000 -0.026 0.000 1.083 54 Q CA 0.795 56.578 55.803 -0.032 0.000 1.146 54 Q CB -0.881 27.837 28.738 -0.032 0.000 1.060 54 Q HN 0.257 nan 8.270 nan 0.000 0.416 55 N N 3.049 121.740 118.700 -0.015 0.000 2.578 55 N HA 0.239 4.979 4.740 -0.000 0.000 0.282 55 N C -2.853 172.655 175.510 -0.004 0.000 1.119 55 N CA -1.317 51.727 53.050 -0.009 0.000 0.948 55 N CB 1.836 40.320 38.487 -0.005 0.000 1.546 55 N HN 0.431 nan 8.380 nan 0.000 0.525 56 P HA 0.019 nan 4.420 nan 0.000 0.240 56 P C -0.158 177.143 177.300 0.002 0.000 1.594 56 P CA 0.224 63.323 63.100 -0.002 0.000 1.184 56 P CB -0.047 31.651 31.700 -0.003 0.000 1.915 57 K N 1.313 121.716 120.400 0.004 0.000 2.905 57 K HA -0.258 4.062 4.320 -0.000 0.000 0.256 57 K C 0.194 176.800 176.600 0.009 0.000 1.008 57 K CA 0.740 57.032 56.287 0.008 0.000 0.752 57 K CB -1.284 31.221 32.500 0.007 0.000 1.216 57 K HN 0.336 nan 8.250 nan 0.000 0.479 58 R N -0.249 120.255 120.500 0.007 0.000 4.218 58 R HA 0.018 4.358 4.340 -0.000 0.000 0.208 58 R C 1.297 177.604 176.300 0.013 0.000 2.100 58 R CA 0.485 56.590 56.100 0.009 0.000 1.727 58 R CB 0.051 30.354 30.300 0.006 0.000 1.186 58 R HN 0.130 nan 8.270 nan 0.000 0.645 59 V N 0.701 120.624 119.914 0.015 0.000 3.565 59 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 59 V C 0.542 176.648 176.094 0.020 0.000 1.231 59 V CA 0.796 63.108 62.300 0.020 0.000 1.100 59 V CB -0.451 31.387 31.823 0.024 0.000 0.807 59 V HN 0.781 nan 8.190 nan 0.000 0.454 60 N N 2.389 121.099 118.700 0.016 0.000 1.104 60 N HA -0.464 4.276 4.740 -0.000 0.000 0.137 60 N C 1.368 176.888 175.510 0.016 0.000 0.520 60 N CA 2.668 55.727 53.050 0.014 0.000 0.935 60 N CB -1.201 37.293 38.487 0.013 0.000 1.411 60 N HN 0.583 nan 8.380 nan 0.000 0.508 61 R N 0.133 120.641 120.500 0.015 0.000 2.237 61 R HA 0.218 4.558 4.340 -0.000 0.000 0.195 61 R C -1.425 174.884 176.300 0.016 0.000 0.956 61 R CA 0.248 56.356 56.100 0.013 0.000 1.029 61 R CB -0.626 29.680 30.300 0.009 0.000 0.972 61 R HN 0.458 nan 8.270 nan 0.000 0.493 62 P HA 0.029 nan 4.420 nan 0.000 0.237 62 P C 0.626 177.946 177.300 0.035 0.000 1.723 62 P CA 0.024 63.139 63.100 0.026 0.000 0.882 62 P CB 0.234 31.951 31.700 0.028 0.000 1.810 63 L N 1.065 122.308 121.223 0.033 0.000 1.944 63 L HA -0.164 4.176 4.340 -0.000 0.000 0.218 63 L C 1.338 178.244 176.870 0.061 0.000 1.075 63 L CA 1.568 56.433 54.840 0.041 0.000 0.767 63 L CB -0.547 41.535 42.059 0.038 0.000 0.890 63 L HN 0.128 nan 8.230 nan 0.000 0.434 64 K N -0.180 120.264 120.400 0.073 0.000 3.311 64 K HA -0.210 4.110 4.320 -0.000 0.000 0.270 64 K C 0.554 177.241 176.600 0.144 0.000 0.927 64 K CA 0.268 56.625 56.287 0.117 0.000 0.706 64 K CB -1.507 31.048 32.500 0.090 0.000 1.418 64 K HN 0.673 nan 8.250 nan 0.000 0.459 65 G N 0.044 108.923 108.800 0.132 0.000 3.189 65 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.225 65 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.225 65 G C 0.530 175.519 174.900 0.149 0.000 1.159 65 G CA 0.355 45.529 45.100 0.123 0.000 0.763 65 G HN 0.774 nan 8.290 nan 0.000 0.549 66 H N -0.382 118.729 119.070 0.068 0.000 2.554 66 H HA 0.028 4.584 4.556 -0.000 0.000 0.292 66 H C -0.408 174.956 175.328 0.061 0.000 1.066 66 H CA 0.509 56.580 56.048 0.039 0.000 1.206 66 H CB -0.406 29.369 29.762 0.020 0.000 1.351 66 H HN 0.294 nan 8.280 nan 0.000 0.598 67 F N -1.324 118.558 119.950 -0.112 0.000 2.569 67 F HA 0.466 4.993 4.527 -0.000 0.000 0.312 67 F C 0.949 176.713 175.800 -0.061 0.000 1.109 67 F CA -0.720 57.194 58.000 -0.144 0.000 0.919 67 F CB 1.283 40.224 39.000 -0.097 0.000 1.211 67 F HN 0.000 nan 8.300 nan 0.000 0.446 68 A N 3.566 126.667 122.820 0.468 0.000 2.178 68 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 68 A C 1.619 179.263 177.584 0.101 0.000 1.157 68 A CA 1.340 53.502 52.037 0.209 0.000 0.689 68 A CB -0.361 18.743 19.000 0.174 0.000 0.787 68 A HN 0.645 nan 8.150 nan 0.000 0.465 69 K N -0.274 120.134 120.400 0.013 0.000 2.459 69 K HA 0.292 4.612 4.320 -0.000 0.000 0.193 69 K C 1.660 178.232 176.600 -0.047 0.000 1.030 69 K CA 0.693 56.903 56.287 -0.129 0.000 1.026 69 K CB -0.356 31.907 32.500 -0.395 0.000 0.809 69 K HN 0.386 nan 8.250 nan 0.000 0.504 70 A N 0.907 123.744 122.820 0.027 0.000 2.225 70 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 70 A C 1.313 178.912 177.584 0.025 0.000 1.164 70 A CA 0.746 52.809 52.037 0.043 0.000 0.710 70 A CB -1.109 17.939 19.000 0.080 0.000 0.780 70 A HN 0.293 nan 8.150 nan 0.000 0.473 71 G N 0.142 108.951 108.800 0.015 0.000 2.465 71 G HA2 0.087 4.047 3.960 -0.000 0.000 0.310 71 G HA3 0.087 4.047 3.960 -0.000 0.000 0.310 71 G C 0.412 175.317 174.900 0.007 0.000 0.299 71 G CA 0.496 45.601 45.100 0.008 0.000 1.113 71 G HN 1.309 nan 8.290 nan 0.000 0.469 72 V N 0.171 120.092 119.914 0.013 0.000 5.842 72 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 72 V C 0.982 177.082 176.094 0.011 0.000 0.667 72 V CA 1.199 63.505 62.300 0.010 0.000 0.844 72 V CB -1.545 30.280 31.823 0.002 0.000 0.924 72 V HN 1.228 nan 8.190 nan 0.000 0.443 73 E N 6.323 126.535 120.200 0.021 0.000 3.131 73 E HA -0.033 4.317 4.350 -0.000 0.000 0.258 73 E C -1.414 175.195 176.600 0.016 0.000 0.901 73 E CA -0.463 55.953 56.400 0.026 0.000 0.964 73 E CB 0.618 30.340 29.700 0.037 0.000 0.903 73 E HN 0.613 nan 8.360 nan 0.000 0.537 74 P HA -0.009 nan 4.420 nan 0.000 0.278 74 P C -0.164 177.151 177.300 0.025 0.000 1.238 74 P CA -0.102 63.003 63.100 0.007 0.000 0.794 74 P CB 1.274 32.981 31.700 0.012 0.000 0.955 75 V N -0.402 119.521 119.914 0.015 0.000 3.070 75 V HA 0.385 4.505 4.120 -0.000 0.000 0.355 75 V C 0.902 177.017 176.094 0.035 0.000 1.400 75 V CA -0.293 62.023 62.300 0.028 0.000 1.170 75 V CB -0.044 31.788 31.823 0.015 0.000 1.169 75 V HN 0.208 nan 8.190 nan 0.000 0.554 76 R N 2.370 122.898 120.500 0.046 0.000 4.160 76 R HA 0.423 4.763 4.340 -0.000 0.000 0.216 76 R C 0.288 176.674 176.300 0.144 0.000 2.009 76 R CA -0.312 55.844 56.100 0.095 0.000 1.664 76 R CB -1.662 28.702 30.300 0.106 0.000 1.216 76 R HN 0.566 nan 8.270 nan 0.000 0.648 77 I N -0.800 119.825 120.570 0.092 0.000 9.142 77 I HA -0.345 3.825 4.170 -0.000 0.000 0.126 77 I C -0.276 175.897 176.117 0.092 0.000 1.859 77 I CA 0.509 61.858 61.300 0.080 0.000 2.052 77 I CB -0.647 37.395 38.000 0.071 0.000 3.947 77 I HN 0.152 nan 8.210 nan 0.000 0.174 78 L N 4.640 125.908 121.223 0.075 0.000 2.312 78 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 78 L C 0.395 177.305 176.870 0.066 0.000 1.070 78 L CA -0.557 54.328 54.840 0.076 0.000 0.805 78 L CB 1.288 43.391 42.059 0.074 0.000 1.174 78 L HN 0.524 nan 8.230 nan 0.000 0.434 79 R N 0.991 121.529 120.500 0.062 0.000 2.888 79 R HA 0.508 4.848 4.340 -0.000 0.000 0.264 79 R C -1.107 175.236 176.300 0.072 0.000 1.045 79 R CA -0.759 55.373 56.100 0.053 0.000 0.962 79 R CB 1.818 32.135 30.300 0.028 0.000 1.210 79 R HN 0.517 nan 8.270 nan 0.000 0.479 80 E N 1.126 121.373 120.200 0.078 0.000 2.195 80 E HA 0.406 4.756 4.350 -0.000 0.000 0.271 80 E C -0.517 176.150 176.600 0.112 0.000 0.923 80 E CA -0.797 55.672 56.400 0.115 0.000 0.790 80 E CB 1.920 31.704 29.700 0.139 0.000 1.155 80 E HN 0.168 nan 8.360 nan 0.000 0.402 81 I N 3.556 124.227 120.570 0.167 0.000 2.359 81 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 81 I C 1.140 177.381 176.117 0.206 0.000 1.018 81 I CA -0.477 60.919 61.300 0.161 0.000 1.173 81 I CB 0.817 38.933 38.000 0.193 0.000 1.326 81 I HN 0.531 nan 8.210 nan 0.000 0.462 82 R N 4.944 125.526 120.500 0.138 0.000 2.507 82 R HA -0.196 4.144 4.340 -0.000 0.000 0.197 82 R C 0.027 176.445 176.300 0.195 0.000 0.952 82 R CA 1.940 58.130 56.100 0.150 0.000 0.778 82 R CB -0.251 30.101 30.300 0.086 0.000 0.719 82 R HN 0.459 nan 8.270 nan 0.000 0.447 83 D N 0.166 120.664 120.400 0.163 0.000 2.522 83 D HA 0.198 4.838 4.640 -0.000 0.000 0.218 83 D C -0.951 175.498 176.300 0.249 0.000 1.149 83 D CA 0.294 54.395 54.000 0.168 0.000 0.981 83 D CB -0.453 40.414 40.800 0.113 0.000 1.041 83 D HN 0.194 nan 8.370 nan 0.000 0.518 84 F N 1.337 121.313 119.950 0.043 0.000 2.641 84 F HA 0.346 4.873 4.527 -0.000 0.000 0.308 84 F C -1.452 174.368 175.800 0.033 0.000 1.105 84 F CA -0.793 57.227 58.000 0.033 0.000 0.964 84 F CB 1.976 40.999 39.000 0.038 0.000 1.294 84 F HN -0.066 nan 8.300 nan 0.000 0.442 85 N N 5.767 124.064 118.700 -0.671 0.000 3.507 85 N HA 0.181 4.921 4.740 -0.000 0.000 0.212 85 N C -3.275 171.912 175.510 -0.539 0.000 1.340 85 N CA -0.624 52.106 53.050 -0.534 0.000 0.844 85 N CB 1.957 40.325 38.487 -0.198 0.000 1.647 85 N HN 0.449 nan 8.380 nan 0.000 0.694 86 P HA 0.304 nan 4.420 nan 0.000 0.301 86 P C -0.780 176.416 177.300 -0.174 0.000 1.309 86 P CA -0.341 62.547 63.100 -0.354 0.000 0.782 86 P CB 0.712 32.215 31.700 -0.329 0.000 1.282 87 E N -0.525 119.624 120.200 -0.084 0.000 2.491 87 E HA 0.171 4.521 4.350 -0.000 0.000 0.250 87 E C 0.608 177.173 176.600 -0.059 0.000 1.061 87 E CA -0.413 55.958 56.400 -0.049 0.000 0.942 87 E CB -0.783 28.905 29.700 -0.019 0.000 0.957 87 E HN 0.522 nan 8.360 nan 0.000 0.480 88 G N 3.845 112.620 108.800 -0.042 0.000 2.635 88 G HA2 0.036 3.996 3.960 -0.000 0.000 0.289 88 G HA3 0.036 3.996 3.960 -0.000 0.000 0.289 88 G C -0.475 174.376 174.900 -0.082 0.000 0.705 88 G CA -0.019 45.058 45.100 -0.039 0.000 2.034 88 G HN 0.708 nan 8.290 nan 0.000 0.519 89 D N 0.161 120.487 120.400 -0.124 0.000 3.222 89 D HA 0.147 4.787 4.640 -0.000 0.000 0.198 89 D C -0.148 176.100 176.300 -0.087 0.000 1.360 89 D CA 0.133 54.054 54.000 -0.131 0.000 1.388 89 D CB -0.633 40.127 40.800 -0.066 0.000 1.213 89 D HN 0.383 nan 8.370 nan 0.000 0.717 90 T N -0.836 113.660 114.554 -0.097 0.000 0.544 90 T HA -0.120 4.230 4.350 -0.000 0.000 0.774 90 T C -0.218 174.493 174.700 0.019 0.000 0.992 90 T CA -0.061 62.019 62.100 -0.034 0.000 4.075 90 T CB -0.263 68.592 68.868 -0.022 0.000 2.302 90 T HN 0.148 nan 8.240 nan 0.000 0.398 91 V N 5.069 125.020 119.914 0.061 0.000 2.364 91 V HA 0.263 4.383 4.120 -0.000 0.000 0.272 91 V C 1.596 177.741 176.094 0.086 0.000 1.036 91 V CA 0.520 62.891 62.300 0.119 0.000 0.880 91 V CB 1.477 33.417 31.823 0.196 0.000 0.991 91 V HN 1.182 nan 8.190 nan 0.000 0.460 92 T N 3.834 118.439 114.554 0.086 0.000 2.684 92 T HA 0.044 4.394 4.350 -0.000 0.000 0.253 92 T C 1.241 175.965 174.700 0.040 0.000 1.057 92 T CA 1.331 63.467 62.100 0.060 0.000 1.162 92 T CB 0.194 69.098 68.868 0.060 0.000 0.868 92 T HN 0.481 nan 8.240 nan 0.000 0.409 93 V N -0.617 119.327 119.914 0.050 0.000 0.603 93 V HA -0.123 3.997 4.120 -0.000 0.000 0.328 93 V C 1.100 177.244 176.094 0.083 0.000 2.856 93 V CA 0.580 62.876 62.300 -0.007 0.000 3.868 93 V CB -0.837 30.957 31.823 -0.049 0.000 1.114 93 V HN 0.417 nan 8.190 nan 0.000 1.172 94 E N 0.453 120.706 120.200 0.088 0.000 2.501 94 E HA -0.150 4.200 4.350 -0.000 0.000 0.203 94 E C 1.603 178.294 176.600 0.152 0.000 1.072 94 E CA 1.369 57.830 56.400 0.101 0.000 0.885 94 E CB -0.094 29.648 29.700 0.069 0.000 0.813 94 E HN 0.725 nan 8.360 nan 0.000 0.556 95 I N 0.159 120.870 120.570 0.236 0.000 2.361 95 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 95 I C 0.488 176.770 176.117 0.275 0.000 1.133 95 I CA 1.042 62.518 61.300 0.294 0.000 1.413 95 I CB 0.010 38.292 38.000 0.469 0.000 1.073 95 I HN -0.028 nan 8.210 nan 0.000 0.424 96 F N 1.667 121.609 119.950 -0.013 0.000 2.375 96 F HA 0.397 4.924 4.527 -0.000 0.000 0.361 96 F C 0.527 176.320 175.800 -0.012 0.000 1.117 96 F CA -1.407 56.580 58.000 -0.022 0.000 1.037 96 F CB 0.428 39.408 39.000 -0.034 0.000 1.192 96 F HN -0.238 nan 8.300 nan 0.000 0.452 97 K N 4.688 125.149 120.400 0.100 0.000 2.298 97 K HA 0.273 4.593 4.320 -0.000 0.000 0.280 97 K C -2.385 174.257 176.600 0.071 0.000 1.032 97 K CA -1.605 54.723 56.287 0.068 0.000 0.958 97 K CB 0.635 33.150 32.500 0.025 0.000 0.978 97 K HN 0.209 nan 8.250 nan 0.000 0.472 98 P HA -0.205 nan 4.420 nan 0.000 0.265 98 P C 0.737 178.057 177.300 0.033 0.000 1.167 98 P CA 1.328 64.456 63.100 0.047 0.000 0.760 98 P CB 0.377 32.097 31.700 0.035 0.000 0.783 99 G N 1.643 110.460 108.800 0.028 0.000 2.317 99 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 99 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 99 G C 0.046 174.952 174.900 0.010 0.000 1.042 99 G CA -0.276 44.834 45.100 0.016 0.000 0.623 99 G HN 0.572 nan 8.290 nan 0.000 0.509 100 E N 1.473 121.680 120.200 0.011 0.000 2.384 100 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 100 E C 0.584 177.188 176.600 0.007 0.000 1.012 100 E CA -0.074 56.317 56.400 -0.015 0.000 0.901 100 E CB 0.578 30.243 29.700 -0.058 0.000 0.967 100 E HN 0.339 nan 8.360 nan 0.000 0.435 101 R N 1.353 121.847 120.500 -0.010 0.000 2.457 101 R HA 0.402 4.742 4.340 -0.000 0.000 0.284 101 R C -0.215 176.090 176.300 0.009 0.000 1.024 101 R CA -0.522 55.582 56.100 0.006 0.000 1.025 101 R CB 1.274 31.573 30.300 -0.002 0.000 1.063 101 R HN 0.377 nan 8.270 nan 0.000 0.493 102 V N -1.522 118.418 119.914 0.044 0.000 3.130 102 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 102 V C -1.058 175.060 176.094 0.041 0.000 1.158 102 V CA -1.159 61.180 62.300 0.066 0.000 1.029 102 V CB 2.517 34.457 31.823 0.196 0.000 1.057 102 V HN 0.536 nan 8.190 nan 0.000 0.436 103 D N 1.015 121.436 120.400 0.034 0.000 2.163 103 D HA 0.706 5.346 4.640 -0.000 0.000 0.248 103 D C -0.781 175.527 176.300 0.013 0.000 1.035 103 D CA -0.113 53.896 54.000 0.015 0.000 0.872 103 D CB 2.132 42.934 40.800 0.004 0.000 1.183 103 D HN 0.548 nan 8.370 nan 0.000 0.445 104 V N 1.758 121.671 119.914 -0.001 0.000 2.531 104 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 104 V C -0.024 176.061 176.094 -0.016 0.000 1.034 104 V CA -0.536 61.755 62.300 -0.015 0.000 0.865 104 V CB 2.065 33.876 31.823 -0.021 0.000 0.995 104 V HN 0.514 nan 8.190 nan 0.000 0.424 105 T N 3.720 118.261 114.554 -0.022 0.000 2.824 105 T HA 0.797 5.147 4.350 -0.000 0.000 0.280 105 T C 0.334 175.022 174.700 -0.020 0.000 0.995 105 T CA -0.184 61.906 62.100 -0.016 0.000 1.009 105 T CB 1.747 70.607 68.868 -0.014 0.000 0.955 105 T HN 0.995 nan 8.240 nan 0.000 0.452 106 G N 0.882 109.674 108.800 -0.013 0.000 2.827 106 G HA2 0.634 4.594 3.960 -0.000 0.000 0.296 106 G HA3 0.634 4.594 3.960 -0.000 0.000 0.296 106 G C -1.224 173.673 174.900 -0.005 0.000 1.362 106 G CA -0.812 44.280 45.100 -0.012 0.000 0.809 106 G HN 0.603 nan 8.290 nan 0.000 0.522 107 T N 0.953 115.505 114.554 -0.005 0.000 2.893 107 T HA 0.515 4.865 4.350 -0.000 0.000 0.324 107 T C 0.495 175.187 174.700 -0.013 0.000 1.082 107 T CA -0.328 61.772 62.100 -0.000 0.000 0.983 107 T CB 0.741 69.613 68.868 0.007 0.000 1.005 107 T HN 0.971 nan 8.240 nan 0.000 0.475 108 S N 3.099 118.790 115.700 -0.016 0.000 2.561 108 S HA 0.081 4.551 4.470 -0.000 0.000 0.294 108 S C 0.321 174.878 174.600 -0.070 0.000 1.294 108 S CA -0.645 57.529 58.200 -0.043 0.000 1.055 108 S CB 0.134 63.310 63.200 -0.041 0.000 0.819 108 S HN 0.620 nan 8.310 nan 0.000 0.503 109 K N 1.517 121.861 120.400 -0.092 0.000 2.559 109 K HA 0.214 4.534 4.320 -0.000 0.000 0.279 109 K C 0.755 177.254 176.600 -0.168 0.000 0.967 109 K CA 0.935 57.154 56.287 -0.114 0.000 1.000 109 K CB 0.072 32.503 32.500 -0.116 0.000 0.890 109 K HN 0.818 nan 8.250 nan 0.000 0.501 110 G N 2.337 111.040 108.800 -0.163 0.000 2.428 110 G HA2 0.159 4.119 3.960 -0.000 0.000 0.320 110 G HA3 0.159 4.119 3.960 -0.000 0.000 0.320 110 G C 0.059 174.800 174.900 -0.264 0.000 1.098 110 G CA -0.559 44.411 45.100 -0.217 0.000 0.984 110 G HN 0.594 nan 8.290 nan 0.000 0.444 111 R N 1.912 122.203 120.500 -0.348 0.000 2.323 111 R HA 0.217 4.557 4.340 -0.000 0.000 0.198 111 R C 2.003 178.176 176.300 -0.212 0.000 0.988 111 R CA 0.818 56.727 56.100 -0.319 0.000 1.041 111 R CB 0.059 30.046 30.300 -0.522 0.000 0.926 111 R HN 0.871 nan 8.270 nan 0.000 0.476 112 G N 1.397 110.031 108.800 -0.278 0.000 2.596 112 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.295 112 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.295 112 G C -0.288 174.567 174.900 -0.074 0.000 1.240 112 G CA 0.117 45.097 45.100 -0.200 0.000 0.985 112 G HN 0.362 nan 8.290 nan 0.000 0.555 113 F N 2.990 122.889 119.950 -0.085 0.000 2.423 113 F HA 0.589 5.116 4.527 -0.000 0.000 0.356 113 F C 0.847 176.621 175.800 -0.044 0.000 1.170 113 F CA 0.142 58.120 58.000 -0.035 0.000 1.163 113 F CB 0.038 39.029 39.000 -0.015 0.000 1.318 113 F HN 0.744 nan 8.300 nan 0.000 0.569 114 A N 4.396 127.236 122.820 0.034 0.000 2.306 114 A HA 0.661 4.981 4.320 -0.000 0.000 0.314 114 A C 0.353 177.945 177.584 0.013 0.000 1.164 114 A CA -0.170 51.897 52.037 0.051 0.000 0.822 114 A CB 0.505 19.559 19.000 0.091 0.000 1.130 114 A HN 0.829 nan 8.150 nan 0.000 0.496 115 G N 0.097 108.919 108.800 0.037 0.000 2.539 115 G HA2 0.513 4.473 3.960 -0.000 0.000 0.258 115 G HA3 0.513 4.473 3.960 -0.000 0.000 0.258 115 G C 0.380 175.201 174.900 -0.132 0.000 1.202 115 G CA 0.151 45.243 45.100 -0.015 0.000 0.851 115 G HN 1.880 nan 8.290 nan 0.000 0.556 116 V N 1.261 121.063 119.914 -0.186 0.000 2.788 116 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 116 V C 0.501 176.501 176.094 -0.156 0.000 1.069 116 V CA 0.150 62.227 62.300 -0.371 0.000 1.173 116 V CB 0.257 31.558 31.823 -0.869 0.000 0.925 116 V HN 1.857 nan 8.190 nan 0.000 0.492 117 M N 3.013 122.575 119.600 -0.063 0.000 4.040 117 M HA -0.141 4.339 4.480 -0.000 0.000 0.157 117 M C -0.072 176.239 176.300 0.018 0.000 1.531 117 M CA 1.391 56.740 55.300 0.082 0.000 1.095 117 M CB -1.124 31.568 32.600 0.153 0.000 1.346 117 M HN 1.293 nan 8.290 nan 0.000 0.199 118 K N 1.909 122.326 120.400 0.028 0.000 8.167 118 K HA -0.125 4.195 4.320 -0.000 0.000 0.419 118 K C 0.913 177.557 176.600 0.073 0.000 0.949 118 K CA 1.391 57.721 56.287 0.070 0.000 1.706 118 K CB -1.112 31.414 32.500 0.045 0.000 0.568 118 K HN 0.813 nan 8.250 nan 0.000 0.799 119 R N -0.036 120.319 120.500 -0.241 0.000 2.126 119 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 119 R C 2.010 177.737 176.300 -0.954 0.000 1.128 119 R CA 2.619 58.082 56.100 -1.061 0.000 0.895 119 R CB -0.609 28.898 30.300 -1.322 0.000 0.817 119 R HN 0.518 nan 8.270 nan 0.000 0.435 120 W N -0.492 120.607 121.300 -0.336 0.000 3.127 120 W HA 0.227 4.887 4.660 -0.000 0.000 0.344 120 W C 0.122 176.681 176.519 0.066 0.000 1.151 120 W CA -0.416 56.809 57.345 -0.201 0.000 1.765 120 W CB 0.089 29.332 29.460 -0.361 0.000 1.085 120 W HN 0.435 nan 8.180 nan 0.000 0.596 121 N N -1.308 117.533 118.700 0.235 0.000 2.850 121 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 121 N C -0.390 175.352 175.510 0.385 0.000 1.060 121 N CA 0.019 53.222 53.050 0.255 0.000 0.825 121 N CB -1.632 36.978 38.487 0.205 0.000 1.132 121 N HN -0.094 nan 8.380 nan 0.000 0.564 122 F N 0.898 120.919 119.950 0.118 0.000 2.642 122 F HA 0.066 4.593 4.527 -0.000 0.000 0.371 122 F C 1.885 177.726 175.800 0.067 0.000 1.120 122 F CA 0.266 58.317 58.000 0.086 0.000 1.331 122 F CB 0.125 39.183 39.000 0.097 0.000 1.044 122 F HN 0.163 nan 8.300 nan 0.000 0.594 123 A N 3.010 125.924 122.820 0.157 0.000 2.206 123 A HA 0.356 4.676 4.320 -0.000 0.000 0.211 123 A C 1.767 179.424 177.584 0.122 0.000 1.158 123 A CA 0.757 52.857 52.037 0.105 0.000 0.761 123 A CB -1.208 17.817 19.000 0.041 0.000 0.801 123 A HN 1.269 nan 8.150 nan 0.000 0.473 124 G N -1.110 107.791 108.800 0.169 0.000 2.582 124 G HA2 0.083 4.043 3.960 -0.000 0.000 0.288 124 G HA3 0.083 4.043 3.960 -0.000 0.000 0.288 124 G C 0.601 175.569 174.900 0.114 0.000 1.247 124 G CA 0.162 45.362 45.100 0.167 0.000 0.972 124 G HN 1.601 nan 8.290 nan 0.000 0.557 125 G N -0.824 108.042 108.800 0.111 0.000 2.788 125 G HA2 0.764 4.724 3.960 -0.000 0.000 0.293 125 G HA3 0.764 4.724 3.960 -0.000 0.000 0.293 125 G C -2.957 172.004 174.900 0.102 0.000 1.305 125 G CA -0.451 44.690 45.100 0.067 0.000 1.005 125 G HN 0.680 nan 8.290 nan 0.000 0.496 126 P HA 0.213 nan 4.420 nan 0.000 0.271 126 P C -0.250 177.202 177.300 0.253 0.000 1.216 126 P CA -0.233 62.957 63.100 0.149 0.000 0.771 126 P CB 1.033 32.823 31.700 0.149 0.000 0.864 127 D N -0.367 120.180 120.400 0.245 0.000 2.347 127 D HA -0.017 4.623 4.640 -0.000 0.000 0.215 127 D C 1.053 177.527 176.300 0.290 0.000 0.976 127 D CA 0.936 55.108 54.000 0.286 0.000 0.884 127 D CB 0.286 41.154 40.800 0.114 0.000 0.915 127 D HN 0.421 nan 8.370 nan 0.000 0.526 128 S N -2.284 113.543 115.700 0.211 0.000 3.121 128 S HA 0.399 4.869 4.470 -0.000 0.000 0.324 128 S C 0.376 175.083 174.600 0.177 0.000 1.192 128 S CA -0.071 58.214 58.200 0.142 0.000 0.937 128 S CB 1.811 64.975 63.200 -0.060 0.000 1.336 128 S HN 0.196 nan 8.310 nan 0.000 0.664 129 H N -0.465 118.657 119.070 0.086 0.000 1.472 129 H HA -0.205 4.351 4.556 -0.000 0.000 0.090 129 H C 0.954 176.314 175.328 0.052 0.000 0.607 129 H CA 1.386 57.467 56.048 0.056 0.000 1.899 129 H CB -1.785 28.006 29.762 0.047 0.000 2.254 129 H HN 1.099 nan 8.280 nan 0.000 0.961 130 G N 1.295 110.228 108.800 0.222 0.000 2.825 130 G HA2 0.264 4.224 3.960 -0.000 0.000 0.241 130 G HA3 0.264 4.224 3.960 -0.000 0.000 0.241 130 G C 0.567 175.533 174.900 0.109 0.000 1.239 130 G CA 0.454 45.619 45.100 0.107 0.000 0.859 130 G HN 0.832 nan 8.290 nan 0.000 0.598 131 A N -0.756 122.104 122.820 0.065 0.000 2.264 131 A HA 0.303 4.623 4.320 -0.000 0.000 0.291 131 A C 0.800 178.428 177.584 0.074 0.000 1.253 131 A CA 0.903 52.989 52.037 0.081 0.000 0.865 131 A CB 0.064 19.085 19.000 0.035 0.000 1.129 131 A HN 1.157 nan 8.150 nan 0.000 0.513 132 H N -1.406 117.620 119.070 -0.073 0.000 3.186 132 H HA 0.298 4.854 4.556 -0.000 0.000 0.219 132 H C -0.154 175.183 175.328 0.015 0.000 1.393 132 H CA -0.086 55.963 56.048 0.002 0.000 1.183 132 H CB -0.137 29.783 29.762 0.264 0.000 2.346 132 H HN 0.730 nan 8.280 nan 0.000 0.535 133 K N 0.461 120.720 120.400 -0.236 0.000 2.474 133 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 133 K C 1.678 178.071 176.600 -0.345 0.000 1.220 133 K CA 0.172 56.326 56.287 -0.222 0.000 0.966 133 K CB 0.795 33.230 32.500 -0.109 0.000 1.049 133 K HN 0.202 nan 8.250 nan 0.000 0.554 134 I N 0.224 120.521 120.570 -0.454 0.000 3.686 134 I HA -0.017 4.153 4.170 -0.000 0.000 0.308 134 I C 0.835 176.922 176.117 -0.050 0.000 1.254 134 I CA 0.978 62.093 61.300 -0.309 0.000 1.175 134 I CB -1.551 36.327 38.000 -0.204 0.000 1.009 134 I HN 0.171 nan 8.210 nan 0.000 0.459 135 H N 2.873 121.962 119.070 0.031 0.000 2.431 135 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 135 H C 0.813 176.200 175.328 0.098 0.000 1.115 135 H CA 1.529 57.598 56.048 0.035 0.000 1.277 135 H CB -0.086 29.645 29.762 -0.052 0.000 1.372 135 H HN 0.529 nan 8.280 nan 0.000 0.516 136 R N 0.285 120.943 120.500 0.263 0.000 2.659 136 R HA 0.181 4.521 4.340 -0.000 0.000 0.418 136 R C -0.056 176.314 176.300 0.117 0.000 1.076 136 R CA -0.150 56.050 56.100 0.167 0.000 1.093 136 R CB 0.844 31.206 30.300 0.104 0.000 1.400 136 R HN 0.317 nan 8.270 nan 0.000 0.583 137 H N 0.997 120.123 119.070 0.093 0.000 2.505 137 H HA 0.159 4.715 4.556 -0.000 0.000 0.358 137 H C -1.541 173.889 175.328 0.169 0.000 1.304 137 H CA -1.520 54.589 56.048 0.103 0.000 1.393 137 H CB 1.571 31.367 29.762 0.056 0.000 1.591 137 H HN -0.074 nan 8.280 nan 0.000 0.595 138 P HA 0.154 nan 4.420 nan 0.000 0.268 138 P C 0.643 178.096 177.300 0.255 0.000 1.329 138 P CA 0.573 63.908 63.100 0.392 0.000 0.899 138 P CB 0.879 32.788 31.700 0.348 0.000 1.378 139 G N 0.719 109.628 108.800 0.181 0.000 2.539 139 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 139 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 139 G C -0.076 174.874 174.900 0.084 0.000 1.233 139 G CA -0.041 45.113 45.100 0.090 0.000 0.936 139 G HN 0.482 nan 8.290 nan 0.000 0.571 140 S N -0.342 115.383 115.700 0.042 0.000 2.593 140 S HA 0.538 5.008 4.470 -0.000 0.000 0.269 140 S C 1.381 176.016 174.600 0.058 0.000 1.334 140 S CA 0.416 58.642 58.200 0.044 0.000 1.015 140 S CB 0.420 63.632 63.200 0.020 0.000 0.912 140 S HN 1.722 nan 8.310 nan 0.000 0.541 141 I N 0.265 120.879 120.570 0.074 0.000 3.994 141 I HA 0.639 4.809 4.170 -0.000 0.000 0.323 141 I C 0.364 176.555 176.117 0.122 0.000 1.501 141 I CA -0.506 60.851 61.300 0.096 0.000 1.112 141 I CB -0.015 38.048 38.000 0.106 0.000 1.254 141 I HN 0.694 nan 8.210 nan 0.000 0.495 142 G N 0.802 109.666 108.800 0.107 0.000 2.435 142 G HA2 0.334 4.294 3.960 -0.000 0.000 0.296 142 G HA3 0.334 4.294 3.960 -0.000 0.000 0.296 142 G C -1.551 173.404 174.900 0.092 0.000 1.240 142 G CA -0.376 44.803 45.100 0.131 0.000 0.872 142 G HN 0.267 nan 8.290 nan 0.000 0.480 143 N N -1.446 117.294 118.700 0.067 0.000 2.014 143 N HA 0.562 5.302 4.740 -0.000 0.000 0.135 143 N C 0.735 176.258 175.510 0.022 0.000 1.468 143 N CA -0.746 52.330 53.050 0.044 0.000 1.088 143 N CB 0.775 39.290 38.487 0.046 0.000 1.197 143 N HN 0.288 nan 8.380 nan 0.000 0.312 144 R N 0.193 120.698 120.500 0.009 0.000 2.926 144 R HA 0.354 4.694 4.340 -0.000 0.000 0.106 144 R C 0.784 177.080 176.300 -0.007 0.000 0.788 144 R CA -0.536 55.565 56.100 0.003 0.000 0.536 144 R CB -0.416 29.885 30.300 0.002 0.000 0.665 144 R HN 0.069 nan 8.270 nan 0.000 0.348 145 K N 1.303 121.699 120.400 -0.008 0.000 2.173 145 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 145 K C 0.674 177.261 176.600 -0.022 0.000 1.046 145 K CA 1.573 57.852 56.287 -0.013 0.000 0.929 145 K CB -0.417 32.077 32.500 -0.010 0.000 0.720 145 K HN 0.652 nan 8.250 nan 0.000 0.453 146 T N -2.036 112.505 114.554 -0.021 0.000 2.861 146 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 146 T C -1.959 172.720 174.700 -0.036 0.000 1.003 146 T CA -1.904 60.176 62.100 -0.033 0.000 0.977 146 T CB 2.414 71.267 68.868 -0.025 0.000 0.996 146 T HN -0.205 nan 8.240 nan 0.000 0.448 147 P HA 0.024 nan 4.420 nan 0.000 0.216 147 P C 1.155 178.402 177.300 -0.088 0.000 1.153 147 P CA 2.069 65.100 63.100 -0.115 0.000 0.858 147 P CB -0.477 31.079 31.700 -0.241 0.000 0.789 148 G N 0.553 109.309 108.800 -0.074 0.000 2.207 148 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 148 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 148 G C 0.011 174.876 174.900 -0.058 0.000 1.053 148 G CA 0.035 45.105 45.100 -0.050 0.000 0.764 148 G HN 0.808 nan 8.290 nan 0.000 0.495 149 R N -3.000 117.451 120.500 -0.082 0.000 3.012 149 R HA 0.536 4.876 4.340 -0.000 0.000 0.287 149 R C -1.746 174.474 176.300 -0.132 0.000 0.990 149 R CA -0.924 55.122 56.100 -0.090 0.000 0.839 149 R CB 0.520 30.755 30.300 -0.108 0.000 1.317 149 R HN 0.511 nan 8.270 nan 0.000 0.518 150 V N 2.272 122.137 119.914 -0.082 0.000 2.398 150 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 150 V C -0.434 175.633 176.094 -0.044 0.000 1.026 150 V CA -0.699 61.597 62.300 -0.007 0.000 0.868 150 V CB 0.895 32.756 31.823 0.063 0.000 0.982 150 V HN 0.588 nan 8.190 nan 0.000 0.443 151 Y N 2.613 122.900 120.300 -0.021 0.000 3.142 151 Y HA -0.181 4.369 4.550 -0.000 0.000 0.347 151 Y C 1.240 177.121 175.900 -0.030 0.000 1.269 151 Y CA 0.492 58.574 58.100 -0.029 0.000 1.560 151 Y CB 0.286 38.721 38.460 -0.041 0.000 1.220 151 Y HN 0.553 nan 8.280 nan 0.000 0.626 152 K N 2.421 122.873 120.400 0.087 0.000 3.192 152 K HA 0.243 4.563 4.320 -0.000 0.000 0.269 152 K C 0.600 177.224 176.600 0.040 0.000 1.270 152 K CA 0.426 56.738 56.287 0.043 0.000 1.249 152 K CB -0.724 31.787 32.500 0.018 0.000 1.528 152 K HN 0.974 nan 8.250 nan 0.000 0.360 153 G N 0.746 109.571 108.800 0.042 0.000 4.163 153 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.210 153 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.210 153 G C -0.558 174.292 174.900 -0.084 0.000 1.036 153 G CA -0.556 44.530 45.100 -0.023 0.000 0.844 153 G HN 0.182 nan 8.290 nan 0.000 0.428 154 K N 2.245 122.631 120.400 -0.023 0.000 2.524 154 K HA 0.156 4.476 4.320 -0.000 0.000 0.279 154 K C 0.518 177.011 176.600 -0.179 0.000 0.993 154 K CA 0.356 56.602 56.287 -0.069 0.000 1.030 154 K CB 0.271 32.798 32.500 0.044 0.000 0.891 154 K HN 0.110 nan 8.250 nan 0.000 0.488 155 K N 5.074 125.263 120.400 -0.353 0.000 2.383 155 K HA 0.125 4.445 4.320 -0.000 0.000 0.286 155 K C -0.109 176.326 176.600 -0.276 0.000 1.051 155 K CA 0.492 56.318 56.287 -0.768 0.000 0.974 155 K CB 0.420 32.048 32.500 -1.455 0.000 0.968 155 K HN 0.515 nan 8.250 nan 0.000 0.475 156 M N 1.013 120.647 119.600 0.057 0.000 2.683 156 M HA 0.376 4.856 4.480 -0.000 0.000 0.274 156 M C -0.674 175.712 176.300 0.143 0.000 1.272 156 M CA -1.154 54.205 55.300 0.098 0.000 0.833 156 M CB 1.786 34.425 32.600 0.066 0.000 1.708 156 M HN 0.545 nan 8.290 nan 0.000 0.463 157 A N 0.667 123.494 122.820 0.012 0.000 2.498 157 A HA 0.687 5.007 4.320 -0.000 0.000 0.239 157 A C 0.380 177.766 177.584 -0.331 0.000 1.068 157 A CA 0.805 52.788 52.037 -0.090 0.000 0.766 157 A CB -0.374 18.685 19.000 0.097 0.000 1.003 157 A HN 1.043 nan 8.150 nan 0.000 0.497 158 G N -0.254 108.200 108.800 -0.577 0.000 2.316 158 G HA2 0.365 4.325 3.960 -0.000 0.000 0.296 158 G HA3 0.365 4.325 3.960 -0.000 0.000 0.296 158 G C -0.718 173.909 174.900 -0.455 0.000 1.399 158 G CA -0.669 43.938 45.100 -0.821 0.000 0.833 158 G HN 1.100 nan 8.290 nan 0.000 0.565 159 H N 0.177 119.004 119.070 -0.405 0.000 3.211 159 H HA -0.077 4.479 4.556 -0.000 0.000 0.246 159 H C -0.946 174.322 175.328 -0.100 0.000 0.802 159 H CA 1.394 57.346 56.048 -0.160 0.000 1.421 159 H CB -0.250 29.453 29.762 -0.098 0.000 1.432 159 H HN 0.494 nan 8.280 nan 0.000 0.503 160 Y N 4.571 124.718 120.300 -0.256 0.000 2.393 160 Y HA 0.403 4.953 4.550 -0.000 0.000 0.341 160 Y C 0.560 176.320 175.900 -0.233 0.000 0.988 160 Y CA -0.028 57.914 58.100 -0.263 0.000 1.078 160 Y CB 1.124 39.383 38.460 -0.335 0.000 1.203 160 Y HN 0.954 nan 8.280 nan 0.000 0.453 161 G N 2.618 111.529 108.800 0.184 0.000 2.693 161 G HA2 0.057 4.017 3.960 -0.000 0.000 0.226 161 G HA3 0.057 4.017 3.960 -0.000 0.000 0.226 161 G C 0.269 175.141 174.900 -0.047 0.000 1.354 161 G CA -0.119 44.925 45.100 -0.093 0.000 0.873 161 G HN 2.111 nan 8.290 nan 0.000 0.562 162 A N -1.195 121.585 122.820 -0.068 0.000 2.822 162 A HA 0.175 4.495 4.320 -0.000 0.000 0.287 162 A C 0.489 178.135 177.584 0.104 0.000 1.479 162 A CA 3.255 55.302 52.037 0.018 0.000 0.779 162 A CB -1.999 17.015 19.000 0.023 0.000 1.022 162 A HN 2.426 nan 8.150 nan 0.000 0.532 163 E N -1.771 118.467 120.200 0.064 0.000 2.408 163 E HA 0.668 5.018 4.350 -0.000 0.000 0.275 163 E C -0.223 176.398 176.600 0.036 0.000 0.935 163 E CA -0.993 55.446 56.400 0.065 0.000 0.775 163 E CB 0.660 30.411 29.700 0.085 0.000 1.277 163 E HN 0.554 nan 8.360 nan 0.000 0.455 164 R N 1.129 121.646 120.500 0.029 0.000 2.502 164 R HA 0.260 4.600 4.340 -0.000 0.000 0.292 164 R C -1.206 175.106 176.300 0.019 0.000 0.998 164 R CA 0.040 56.150 56.100 0.018 0.000 1.056 164 R CB 0.215 30.523 30.300 0.013 0.000 0.939 164 R HN 0.419 nan 8.270 nan 0.000 0.411 165 V N 4.660 124.582 119.914 0.012 0.000 2.577 165 V HA 0.284 4.404 4.120 -0.000 0.000 0.303 165 V C -0.465 175.632 176.094 0.006 0.000 1.042 165 V CA -0.645 61.663 62.300 0.013 0.000 0.872 165 V CB 2.399 34.230 31.823 0.013 0.000 0.998 165 V HN 0.905 nan 8.190 nan 0.000 0.423 166 T N 4.219 118.777 114.554 0.007 0.000 2.859 166 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 166 T C -0.681 174.022 174.700 0.004 0.000 1.005 166 T CA -0.298 61.804 62.100 0.002 0.000 1.025 166 T CB 1.902 70.771 68.868 0.002 0.000 0.977 166 T HN 0.488 nan 8.240 nan 0.000 0.458 167 V N 3.986 123.901 119.914 0.001 0.000 3.102 167 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 167 V C -1.383 174.713 176.094 0.003 0.000 1.135 167 V CA -1.063 61.239 62.300 0.003 0.000 1.022 167 V CB 2.050 33.874 31.823 0.002 0.000 1.056 167 V HN 0.890 nan 8.190 nan 0.000 0.436 168 M N 2.581 122.183 119.600 0.004 0.000 2.727 168 M HA 0.528 5.008 4.480 -0.000 0.000 0.300 168 M C 0.443 176.745 176.300 0.004 0.000 1.246 168 M CA -0.692 54.610 55.300 0.004 0.000 0.835 168 M CB 1.496 34.097 32.600 0.002 0.000 1.755 168 M HN 0.754 nan 8.290 nan 0.000 0.473 169 N N -0.017 118.685 118.700 0.004 0.000 2.714 169 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 169 N C -1.419 174.095 175.510 0.006 0.000 1.117 169 N CA -0.118 52.934 53.050 0.003 0.000 0.719 169 N CB -0.926 37.562 38.487 0.000 0.000 1.081 169 N HN 0.325 nan 8.380 nan 0.000 0.557 170 L N 1.550 122.779 121.223 0.011 0.000 2.360 170 L HA 0.154 4.494 4.340 -0.000 0.000 0.276 170 L C 1.048 177.930 176.870 0.020 0.000 1.121 170 L CA 0.586 55.433 54.840 0.011 0.000 0.845 170 L CB 0.556 42.620 42.059 0.008 0.000 1.143 170 L HN 0.070 nan 8.230 nan 0.000 0.452 171 E N 2.087 122.295 120.200 0.013 0.000 2.498 171 E HA 0.007 4.357 4.350 -0.000 0.000 0.252 171 E C -0.635 175.982 176.600 0.028 0.000 1.025 171 E CA -0.164 56.246 56.400 0.017 0.000 0.938 171 E CB 0.659 30.364 29.700 0.009 0.000 0.947 171 E HN 0.317 nan 8.360 nan 0.000 0.478 172 V N 6.452 126.397 119.914 0.052 0.000 2.409 172 V HA -0.059 4.061 4.120 -0.000 0.000 0.270 172 V C 0.899 177.017 176.094 0.040 0.000 1.019 172 V CA 0.030 62.370 62.300 0.067 0.000 1.066 172 V CB 0.127 32.032 31.823 0.138 0.000 1.021 172 V HN 0.397 nan 8.190 nan 0.000 0.476 173 V N 3.781 123.708 119.914 0.020 0.000 3.906 173 V HA 0.161 4.281 4.120 -0.000 0.000 0.265 173 V C 0.929 177.034 176.094 0.018 0.000 0.910 173 V CA -0.578 61.730 62.300 0.013 0.000 0.858 173 V CB 0.208 32.030 31.823 -0.003 0.000 1.199 173 V HN 0.795 nan 8.190 nan 0.000 0.390 174 D N -0.218 120.190 120.400 0.012 0.000 2.461 174 D HA 0.124 4.764 4.640 -0.000 0.000 0.231 174 D C -0.513 175.795 176.300 0.013 0.000 1.208 174 D CA 0.734 54.743 54.000 0.015 0.000 0.879 174 D CB 0.677 41.484 40.800 0.012 0.000 1.220 174 D HN 0.608 nan 8.370 nan 0.000 0.480 175 V N 2.044 121.968 119.914 0.017 0.000 2.623 175 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 175 V C -0.970 175.130 176.094 0.010 0.000 1.054 175 V CA -0.771 61.535 62.300 0.009 0.000 0.882 175 V CB 1.545 33.381 31.823 0.022 0.000 1.002 175 V HN 0.380 nan 8.190 nan 0.000 0.424 176 I N 9.334 129.905 120.570 0.002 0.000 2.412 176 I HA 0.476 4.646 4.170 -0.000 0.000 0.279 176 I C -1.372 174.749 176.117 0.006 0.000 1.063 176 I CA -1.951 59.353 61.300 0.006 0.000 1.193 176 I CB 1.584 39.586 38.000 0.004 0.000 1.370 176 I HN 0.484 nan 8.210 nan 0.000 0.479 177 P HA -0.231 nan 4.420 nan 0.000 0.216 177 P C 1.449 178.756 177.300 0.012 0.000 1.150 177 P CA 1.259 64.368 63.100 0.014 0.000 0.843 177 P CB 0.574 32.286 31.700 0.020 0.000 0.787 178 E N 0.515 120.721 120.200 0.010 0.000 2.068 178 E HA -0.244 4.106 4.350 -0.000 0.000 0.207 178 E C 1.682 178.286 176.600 0.006 0.000 1.032 178 E CA 1.849 58.253 56.400 0.008 0.000 0.839 178 E CB -0.479 29.225 29.700 0.007 0.000 0.758 178 E HN 0.048 nan 8.360 nan 0.000 0.457 179 E N -0.719 119.483 120.200 0.005 0.000 2.538 179 E HA 0.168 4.518 4.350 -0.000 0.000 0.207 179 E C -0.724 175.879 176.600 0.005 0.000 1.002 179 E CA -0.002 56.400 56.400 0.002 0.000 0.952 179 E CB 0.343 30.043 29.700 0.000 0.000 1.031 179 E HN 0.263 nan 8.360 nan 0.000 0.476 180 N N 0.605 119.309 118.700 0.008 0.000 2.862 180 N HA -0.139 4.601 4.740 -0.000 0.000 0.246 180 N C -1.313 174.201 175.510 0.007 0.000 1.101 180 N CA 0.311 53.368 53.050 0.013 0.000 0.679 180 N CB -0.852 37.652 38.487 0.027 0.000 0.986 180 N HN 0.111 nan 8.380 nan 0.000 0.557 181 L N 0.560 121.780 121.223 -0.006 0.000 2.322 181 L HA 0.663 5.003 4.340 -0.000 0.000 0.269 181 L C 0.287 177.132 176.870 -0.042 0.000 1.012 181 L CA -0.692 54.137 54.840 -0.018 0.000 0.815 181 L CB 1.558 43.609 42.059 -0.012 0.000 1.295 181 L HN 0.184 nan 8.230 nan 0.000 0.438 182 L N 1.944 123.132 121.223 -0.059 0.000 2.409 182 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 182 L C -1.218 175.619 176.870 -0.054 0.000 0.980 182 L CA -0.234 54.557 54.840 -0.081 0.000 0.826 182 L CB 1.738 43.700 42.059 -0.161 0.000 1.268 182 L HN 0.303 nan 8.230 nan 0.000 0.407 183 L N 5.702 126.905 121.223 -0.034 0.000 2.307 183 L HA 0.805 5.145 4.340 -0.000 0.000 0.284 183 L C -0.321 176.537 176.870 -0.020 0.000 1.023 183 L CA -0.344 54.480 54.840 -0.027 0.000 0.810 183 L CB 1.862 43.909 42.059 -0.020 0.000 1.231 183 L HN 0.487 nan 8.230 nan 0.000 0.423 184 V N -0.087 119.813 119.914 -0.024 0.000 3.130 184 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 184 V C -0.196 175.886 176.094 -0.020 0.000 1.158 184 V CA -1.153 61.138 62.300 -0.014 0.000 1.029 184 V CB 2.061 33.877 31.823 -0.013 0.000 1.057 184 V HN 0.570 nan 8.190 nan 0.000 0.436 185 K N 1.995 122.386 120.400 -0.015 0.000 2.054 185 K HA 0.290 4.610 4.320 -0.000 0.000 0.242 185 K C 1.339 177.925 176.600 -0.023 0.000 1.157 185 K CA 1.008 57.283 56.287 -0.021 0.000 1.079 185 K CB -0.250 32.242 32.500 -0.014 0.000 1.331 185 K HN 1.401 nan 8.250 nan 0.000 0.317 186 G N 3.293 112.075 108.800 -0.030 0.000 5.186 186 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.291 186 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.291 186 G C 0.415 175.301 174.900 -0.024 0.000 1.394 186 G CA 0.344 45.426 45.100 -0.030 0.000 1.121 186 G HN 0.722 nan 8.290 nan 0.000 0.802 187 A N 0.548 123.357 122.820 -0.018 0.000 2.594 187 A HA 0.517 4.837 4.320 -0.000 0.000 0.291 187 A C 0.186 177.760 177.584 -0.016 0.000 1.374 187 A CA 1.198 53.226 52.037 -0.015 0.000 1.025 187 A CB -0.119 18.876 19.000 -0.009 0.000 1.072 187 A HN 1.960 nan 8.150 nan 0.000 0.555 188 V N 5.804 125.706 119.914 -0.020 0.000 2.668 188 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 188 V C -2.508 173.572 176.094 -0.023 0.000 1.071 188 V CA -1.850 60.438 62.300 -0.021 0.000 0.894 188 V CB 2.577 34.385 31.823 -0.025 0.000 1.008 188 V HN 0.743 nan 8.190 nan 0.000 0.425 189 P HA 0.562 nan 4.420 nan 0.000 0.277 189 P C 0.158 177.443 177.300 -0.026 0.000 1.271 189 P CA 0.926 64.011 63.100 -0.023 0.000 0.795 189 P CB 1.015 32.705 31.700 -0.016 0.000 1.101 190 G N 0.011 108.792 108.800 -0.032 0.000 2.755 190 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 190 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 190 G C -2.854 172.027 174.900 -0.032 0.000 1.427 190 G CA -0.609 44.473 45.100 -0.030 0.000 0.873 190 G HN 0.641 nan 8.290 nan 0.000 0.580 191 P HA 0.136 nan 4.420 nan 0.000 0.274 191 P C 0.298 177.586 177.300 -0.020 0.000 1.260 191 P CA -0.430 62.652 63.100 -0.030 0.000 0.793 191 P CB 0.553 32.236 31.700 -0.030 0.000 1.048 192 N N -1.110 117.578 118.700 -0.019 0.000 2.416 192 N HA 0.254 4.994 4.740 -0.000 0.000 0.246 192 N C 1.264 176.770 175.510 -0.006 0.000 1.260 192 N CA 0.726 53.768 53.050 -0.012 0.000 0.897 192 N CB -0.240 38.239 38.487 -0.014 0.000 1.110 192 N HN 0.770 nan 8.380 nan 0.000 0.439 193 G N 0.058 108.859 108.800 0.002 0.000 2.205 193 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.261 193 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.261 193 G C 0.465 175.376 174.900 0.019 0.000 0.980 193 G CA -0.004 45.101 45.100 0.008 0.000 0.632 193 G HN 0.858 nan 8.290 nan 0.000 0.533 194 G N -0.307 108.502 108.800 0.014 0.000 2.483 194 G HA2 0.589 4.549 3.960 -0.000 0.000 0.248 194 G HA3 0.589 4.549 3.960 -0.000 0.000 0.248 194 G C 0.164 175.086 174.900 0.036 0.000 1.248 194 G CA 0.106 45.217 45.100 0.017 0.000 0.838 194 G HN 1.127 nan 8.290 nan 0.000 0.566 195 L N 2.554 123.803 121.223 0.043 0.000 2.397 195 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 195 L C 0.409 177.284 176.870 0.009 0.000 1.148 195 L CA -0.034 54.840 54.840 0.056 0.000 0.825 195 L CB 1.208 43.306 42.059 0.066 0.000 1.117 195 L HN 0.513 nan 8.230 nan 0.000 0.456 196 V N 3.478 123.377 119.914 -0.025 0.000 3.156 196 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 196 V C -0.526 175.506 176.094 -0.104 0.000 1.208 196 V CA -0.712 61.555 62.300 -0.054 0.000 1.063 196 V CB 1.649 33.438 31.823 -0.058 0.000 1.098 196 V HN 0.994 nan 8.190 nan 0.000 0.452 197 I N -0.227 120.286 120.570 -0.096 0.000 2.913 197 I HA 0.851 5.021 4.170 -0.000 0.000 0.302 197 I C -1.935 174.124 176.117 -0.096 0.000 1.246 197 I CA -0.941 60.286 61.300 -0.122 0.000 1.010 197 I CB 2.505 40.449 38.000 -0.093 0.000 1.259 197 I HN 0.525 nan 8.210 nan 0.000 0.434 198 V N 5.706 125.554 119.914 -0.110 0.000 2.482 198 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 198 V C -0.338 175.803 176.094 0.078 0.000 1.026 198 V CA -0.516 61.750 62.300 -0.057 0.000 0.856 198 V CB 1.598 33.294 31.823 -0.211 0.000 1.001 198 V HN 0.795 nan 8.190 nan 0.000 0.424 199 R N 2.416 122.974 120.500 0.097 0.000 2.854 199 R HA 0.569 4.909 4.340 -0.000 0.000 0.271 199 R C -0.450 175.873 176.300 0.038 0.000 0.996 199 R CA -0.985 55.148 56.100 0.056 0.000 0.961 199 R CB 1.807 32.093 30.300 -0.024 0.000 1.182 199 R HN 0.788 nan 8.270 nan 0.000 0.479 200 E N 1.555 121.675 120.200 -0.133 0.000 2.437 200 E HA -0.011 4.339 4.350 -0.000 0.000 0.263 200 E C -0.504 176.052 176.600 -0.073 0.000 1.030 200 E CA 0.192 56.490 56.400 -0.169 0.000 0.934 200 E CB 0.179 29.738 29.700 -0.236 0.000 0.943 200 E HN 0.443 nan 8.360 nan 0.000 0.444 201 T N 2.413 116.936 114.554 -0.050 0.000 2.589 201 T HA 0.087 4.437 4.350 -0.000 0.000 0.342 201 T C 0.021 174.703 174.700 -0.031 0.000 1.044 201 T CA -0.041 62.043 62.100 -0.027 0.000 1.020 201 T CB 0.095 68.951 68.868 -0.020 0.000 1.070 201 T HN 0.293 nan 8.240 nan 0.000 0.524 202 K N 1.069 121.457 120.400 -0.020 0.000 2.367 202 K HA 0.415 4.735 4.320 -0.000 0.000 0.263 202 K C 0.324 176.916 176.600 -0.014 0.000 1.000 202 K CA -0.595 55.681 56.287 -0.017 0.000 0.891 202 K CB 1.466 33.959 32.500 -0.011 0.000 1.117 202 K HN 0.544 nan 8.250 nan 0.000 0.443 203 K N 1.161 121.551 120.400 -0.017 0.000 2.826 203 K HA 0.388 4.708 4.320 -0.000 0.000 0.195 203 K C 0.696 177.288 176.600 -0.013 0.000 1.516 203 K CA 0.649 56.928 56.287 -0.013 0.000 1.213 203 K CB 0.332 32.823 32.500 -0.015 0.000 1.762 203 K HN 0.273 nan 8.250 nan 0.000 0.583 204 A N -0.009 122.800 122.820 -0.017 0.000 1.704 204 A HA 0.805 5.125 4.320 -0.000 0.000 0.205 204 A C 0.314 177.888 177.584 -0.018 0.000 1.837 204 A CA 0.569 52.597 52.037 -0.015 0.000 1.364 204 A CB 0.481 19.472 19.000 -0.015 0.000 1.377 204 A HN 0.724 nan 8.150 nan 0.000 0.390 205 A N 0.000 122.804 122.820 -0.026 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486