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 1eqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 c N 1.164 119.752 118.600 -0.021 0.000 2.466 2 c HA 0.693 5.263 4.570 0.001 0.000 0.379 2 c C 1.808 175.926 174.090 0.047 0.000 1.251 2 c CA 0.632 56.969 56.329 0.013 0.000 2.263 2 c CB 0.664 43.191 42.510 0.028 0.000 2.511 2 c HN 1.125 nan 8.230 nan 0.000 0.573 3 T N -2.103 112.485 114.554 0.057 0.000 3.087 3 T HA 0.190 4.541 4.350 0.001 0.000 0.283 3 T C -0.008 174.715 174.700 0.039 0.000 0.956 3 T CA -0.087 62.041 62.100 0.047 0.000 0.894 3 T CB 0.098 68.993 68.868 0.044 0.000 1.160 3 T HN 0.480 nan 8.240 nan 0.000 0.532 4 K N 3.087 123.504 120.400 0.029 0.000 2.235 4 K HA 0.452 4.772 4.320 0.001 0.000 0.266 4 K C -0.961 175.544 176.600 -0.158 0.000 0.980 4 K CA -0.567 55.689 56.287 -0.052 0.000 0.849 4 K CB 1.505 33.958 32.500 -0.079 0.000 1.098 4 K HN 0.121 nan 8.250 nan 0.000 0.445 5 N N 2.103 120.745 118.700 -0.098 0.000 2.602 5 N HA 0.133 4.873 4.740 0.001 0.000 0.238 5 N C -0.907 174.522 175.510 -0.135 0.000 1.084 5 N CA -0.220 52.765 53.050 -0.108 0.000 0.952 5 N CB 0.361 38.819 38.487 -0.048 0.000 1.244 5 N HN 0.561 nan 8.380 nan 0.000 0.512 6 A N 3.857 126.524 122.820 -0.256 0.000 2.477 6 A HA 0.302 4.622 4.320 0.001 0.000 0.246 6 A C 0.218 177.761 177.584 -0.069 0.000 1.078 6 A CA -0.263 51.680 52.037 -0.158 0.000 0.770 6 A CB 0.091 18.969 19.000 -0.203 0.000 1.011 6 A HN 0.585 nan 8.150 nan 0.000 0.494 7 I N 2.004 122.563 120.570 -0.018 0.000 2.342 7 I HA 0.357 4.527 4.170 0.001 0.000 0.291 7 I C 1.035 177.139 176.117 -0.021 0.000 1.010 7 I CA -0.400 60.888 61.300 -0.020 0.000 1.308 7 I CB 0.374 38.373 38.000 -0.001 0.000 1.400 7 I HN 0.720 nan 8.210 nan 0.000 0.488 8 A N 6.259 129.043 122.820 -0.060 0.000 2.386 8 A HA 0.134 4.454 4.320 0.001 0.000 0.248 8 A C 0.521 178.086 177.584 -0.031 0.000 1.082 8 A CA -0.333 51.645 52.037 -0.099 0.000 0.789 8 A CB 0.144 19.037 19.000 -0.179 0.000 1.025 8 A HN 0.790 nan 8.150 nan 0.000 0.490 9 Q N 0.986 120.772 119.800 -0.022 0.000 2.283 9 Q HA 0.040 4.380 4.340 0.001 0.000 0.301 9 Q C -0.366 175.699 176.000 0.108 0.000 1.063 9 Q CA 0.430 56.279 55.803 0.077 0.000 0.952 9 Q CB 0.195 29.002 28.738 0.116 0.000 1.166 9 Q HN 0.714 nan 8.270 nan 0.000 0.381 10 T N 3.418 118.031 114.554 0.099 0.000 2.902 10 T HA 0.238 4.589 4.350 0.001 0.000 0.301 10 T C 0.945 175.711 174.700 0.111 0.000 1.012 10 T CA 0.740 62.895 62.100 0.091 0.000 1.151 10 T CB 0.449 69.359 68.868 0.071 0.000 0.946 10 T HN 0.941 nan 8.240 nan 0.000 0.542 11 G N 2.825 111.689 108.800 0.107 0.000 2.155 11 G HA2 -0.272 3.689 3.960 0.001 0.000 0.257 11 G HA3 -0.272 3.689 3.960 0.001 0.000 0.257 11 G C 0.122 175.089 174.900 0.112 0.000 0.983 11 G CA -0.092 45.063 45.100 0.093 0.000 0.676 11 G HN 0.803 nan 8.290 nan 0.000 0.528 12 F N 1.544 121.505 119.950 0.017 0.000 2.623 12 F HA 0.293 4.821 4.527 0.001 0.000 0.386 12 F C 0.524 176.359 175.800 0.059 0.000 1.068 12 F CA -0.410 57.601 58.000 0.018 0.000 1.265 12 F CB 0.518 39.528 39.000 0.017 0.000 1.026 12 F HN 0.116 nan 8.300 nan 0.000 0.568 13 N N 6.396 124.664 118.700 -0.720 0.000 2.678 13 N HA 0.050 4.790 4.740 0.001 0.000 0.231 13 N C 0.799 175.817 175.510 -0.821 0.000 1.038 13 N CA -0.232 52.491 53.050 -0.545 0.000 0.932 13 N CB 0.588 38.931 38.487 -0.240 0.000 1.176 13 N HN 0.824 nan 8.380 nan 0.000 0.511 14 K N 1.496 121.505 120.400 -0.651 0.000 2.147 14 K HA -0.081 4.239 4.320 0.001 0.000 0.205 14 K C 0.239 176.949 176.600 0.184 0.000 1.049 14 K CA 1.056 57.264 56.287 -0.132 0.000 0.936 14 K CB 0.229 32.915 32.500 0.310 0.000 0.722 14 K HN 0.129 nan 8.250 nan 0.000 0.446 15 D N 1.307 121.749 120.400 0.070 0.000 2.224 15 D HA -0.048 4.593 4.640 0.001 0.000 0.205 15 D C 1.622 177.983 176.300 0.102 0.000 0.965 15 D CA 1.007 55.076 54.000 0.116 0.000 0.852 15 D CB 0.102 40.936 40.800 0.056 0.000 0.947 15 D HN 0.304 nan 8.370 nan 0.000 0.494 16 K N -0.616 119.809 120.400 0.043 0.000 2.062 16 K HA -0.123 4.198 4.320 0.001 0.000 0.205 16 K C 2.042 178.714 176.600 0.120 0.000 1.051 16 K CA 0.593 56.909 56.287 0.048 0.000 0.941 16 K CB -0.117 32.394 32.500 0.019 0.000 0.719 16 K HN 0.155 nan 8.250 nan 0.000 0.440 17 Y N 0.329 120.650 120.300 0.034 0.000 2.184 17 Y HA -0.109 4.442 4.550 0.001 0.000 0.290 17 Y C 0.666 176.580 175.900 0.023 0.000 1.129 17 Y CA 1.261 59.434 58.100 0.122 0.000 1.144 17 Y CB 0.116 38.617 38.460 0.069 0.000 0.995 17 Y HN -0.137 nan 8.280 nan 0.000 0.513 18 F N 2.192 122.355 119.950 0.354 0.000 2.733 18 F HA 0.129 4.657 4.527 0.000 0.000 0.344 18 F C 0.802 176.650 175.800 0.081 0.000 1.179 18 F CA -0.336 57.790 58.000 0.210 0.000 1.316 18 F CB -0.714 38.419 39.000 0.222 0.000 1.577 18 F HN 0.246 nan 8.300 nan 0.000 0.591 19 N N -0.143 118.615 118.700 0.097 0.000 2.235 19 N HA 0.156 4.896 4.740 0.001 0.000 0.209 19 N C 1.434 176.937 175.510 -0.011 0.000 1.122 19 N CA 0.527 53.596 53.050 0.031 0.000 0.845 19 N CB 0.364 38.831 38.487 -0.032 0.000 1.004 19 N HN 0.430 nan 8.380 nan 0.000 0.499 20 G N -0.207 108.595 108.800 0.003 0.000 2.179 20 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 20 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 20 G C -0.316 174.527 174.900 -0.096 0.000 0.977 20 G CA 0.387 45.476 45.100 -0.017 0.000 0.641 20 G HN 0.614 nan 8.290 nan 0.000 0.533 21 D N -0.571 119.714 120.400 -0.191 0.000 2.466 21 D HA 0.601 5.242 4.640 0.001 0.000 0.262 21 D C 0.683 176.749 176.300 -0.389 0.000 1.177 21 D CA -0.323 53.501 54.000 -0.293 0.000 1.035 21 D CB 1.461 42.037 40.800 -0.373 0.000 1.105 21 D HN 0.192 nan 8.370 nan 0.000 0.551 22 V N 1.061 120.699 119.914 -0.461 0.000 2.617 22 V HA 0.408 4.529 4.120 0.001 0.000 0.298 22 V C -0.658 174.981 176.094 -0.758 0.000 1.048 22 V CA -0.500 61.481 62.300 -0.532 0.000 0.964 22 V CB 1.295 32.799 31.823 -0.532 0.000 1.004 22 V HN 0.480 nan 8.190 nan 0.000 0.466 23 W N 2.750 123.698 121.300 -0.587 0.000 2.739 23 W HA 0.641 5.302 4.660 0.002 0.000 0.331 23 W C -1.095 175.062 176.519 -0.604 0.000 1.049 23 W CA -0.500 56.558 57.345 -0.479 0.000 1.234 23 W CB 1.516 30.791 29.460 -0.307 0.000 1.404 23 W HN 0.445 nan 8.180 nan 0.000 0.477 24 Y N 1.921 122.267 120.300 0.076 0.000 2.360 24 Y HA 0.477 5.027 4.550 0.001 0.000 0.337 24 Y C 0.324 176.255 175.900 0.051 0.000 1.039 24 Y CA -1.310 56.736 58.100 -0.089 0.000 1.109 24 Y CB 0.853 39.178 38.460 -0.225 0.000 1.201 24 Y HN -0.029 nan 8.280 nan 0.000 0.458 25 V N 3.128 123.151 119.914 0.181 0.000 2.470 25 V HA 0.046 4.166 4.120 0.001 0.000 0.276 25 V C 0.838 177.088 176.094 0.260 0.000 1.040 25 V CA 0.587 63.008 62.300 0.200 0.000 1.008 25 V CB 0.625 32.534 31.823 0.142 0.000 0.990 25 V HN 1.088 nan 8.190 nan 0.000 0.477 26 T N 0.261 114.977 114.554 0.269 0.000 3.023 26 T HA 0.229 4.579 4.350 0.001 0.000 0.249 26 T C 0.149 175.019 174.700 0.283 0.000 1.050 26 T CA 0.036 62.290 62.100 0.256 0.000 1.088 26 T CB 0.194 69.193 68.868 0.218 0.000 0.946 26 T HN 0.635 nan 8.240 nan 0.000 0.480 27 D N 0.215 120.820 120.400 0.341 0.000 2.859 27 D HA 0.560 5.200 4.640 0.001 0.000 0.223 27 D C -1.599 175.016 176.300 0.524 0.000 1.218 27 D CA -0.821 53.382 54.000 0.338 0.000 0.850 27 D CB 1.672 42.658 40.800 0.310 0.000 1.656 27 D HN 0.478 nan 8.370 nan 0.000 0.484 28 Y N -0.203 120.285 120.300 0.314 0.000 2.597 28 Y HA 0.770 5.320 4.550 0.000 0.000 0.340 28 Y C -2.015 173.747 175.900 -0.230 0.000 1.097 28 Y CA -1.549 56.652 58.100 0.168 0.000 1.037 28 Y CB 1.116 39.614 38.460 0.062 0.000 1.305 28 Y HN 0.346 nan 8.280 nan 0.000 0.463 29 L N 3.291 124.289 121.223 -0.374 0.000 2.377 29 L HA 0.464 4.804 4.340 0.001 0.000 0.270 29 L C -1.275 175.518 176.870 -0.127 0.000 0.991 29 L CA -0.321 54.166 54.840 -0.588 0.000 0.851 29 L CB 1.050 42.367 42.059 -1.237 0.000 1.218 29 L HN 0.805 nan 8.230 nan 0.000 0.420 30 D N 3.858 124.232 120.400 -0.043 0.000 2.339 30 D HA 0.088 4.728 4.640 0.001 0.000 0.241 30 D C 0.921 177.198 176.300 -0.038 0.000 1.183 30 D CA -0.172 53.817 54.000 -0.017 0.000 0.859 30 D CB 1.265 42.075 40.800 0.018 0.000 1.067 30 D HN 0.493 nan 8.370 nan 0.000 0.484 31 L N 3.502 124.715 121.223 -0.018 0.000 2.275 31 L HA 0.044 4.385 4.340 0.001 0.000 0.215 31 L C 0.844 177.706 176.870 -0.013 0.000 1.119 31 L CA 1.280 56.125 54.840 0.008 0.000 0.790 31 L CB -0.186 41.908 42.059 0.058 0.000 0.919 31 L HN 0.475 nan 8.230 nan 0.000 0.443 32 E N 0.211 120.393 120.200 -0.030 0.000 3.167 32 E HA 0.218 4.568 4.350 0.001 0.000 0.212 32 E C -2.312 174.264 176.600 -0.040 0.000 1.143 32 E CA -1.771 54.610 56.400 -0.033 0.000 1.002 32 E CB 0.778 30.455 29.700 -0.037 0.000 1.315 32 E HN 0.113 nan 8.360 nan 0.000 0.422 33 P HA 0.143 nan 4.420 nan 0.000 0.277 33 P C -0.507 176.774 177.300 -0.031 0.000 1.240 33 P CA -0.163 62.918 63.100 -0.032 0.000 0.798 33 P CB 1.736 33.420 31.700 -0.027 0.000 0.979 34 D N 0.690 121.071 120.400 -0.032 0.000 2.415 34 D HA 0.126 4.767 4.640 0.001 0.000 0.265 34 D C -0.158 176.130 176.300 -0.021 0.000 1.206 34 D CA 0.003 53.985 54.000 -0.029 0.000 1.113 34 D CB -0.031 40.748 40.800 -0.035 0.000 1.192 34 D HN 0.300 nan 8.370 nan 0.000 0.586 35 D N 0.736 121.125 120.400 -0.018 0.000 3.072 35 D HA 0.126 4.766 4.640 0.001 0.000 0.250 35 D C -0.138 176.158 176.300 -0.006 0.000 1.304 35 D CA -0.213 53.780 54.000 -0.011 0.000 0.861 35 D CB -0.400 40.394 40.800 -0.010 0.000 1.062 35 D HN 0.003 nan 8.370 nan 0.000 0.481 36 V N 1.523 121.432 119.914 -0.007 0.000 2.960 36 V HA -0.106 4.014 4.120 0.001 0.000 0.282 36 V C -2.142 173.967 176.094 0.025 0.000 1.420 36 V CA -0.632 61.668 62.300 -0.000 0.000 1.448 36 V CB 0.560 32.392 31.823 0.015 0.000 0.886 36 V HN 0.179 nan 8.190 nan 0.000 0.522 37 P HA 0.158 nan 4.420 nan 0.000 0.264 37 P C -0.103 177.278 177.300 0.135 0.000 1.537 37 P CA 0.165 63.320 63.100 0.091 0.000 1.189 37 P CB -0.326 31.476 31.700 0.170 0.000 1.687 38 K N 1.120 121.589 120.400 0.114 0.000 2.665 38 K HA 0.150 4.471 4.320 0.001 0.000 0.214 38 K C 0.364 177.065 176.600 0.168 0.000 1.032 38 K CA -0.190 56.188 56.287 0.153 0.000 1.198 38 K CB 0.138 32.683 32.500 0.075 0.000 0.941 38 K HN 0.071 nan 8.250 nan 0.000 0.491 39 R N 1.040 121.643 120.500 0.172 0.000 2.521 39 R HA 0.294 4.634 4.340 0.001 0.000 0.295 39 R C -2.153 174.247 176.300 0.167 0.000 1.183 39 R CA -0.464 55.716 56.100 0.133 0.000 0.957 39 R CB 0.504 30.831 30.300 0.045 0.000 1.171 39 R HN 0.207 nan 8.270 nan 0.000 0.494 40 Y N 1.489 121.802 120.300 0.022 0.000 2.534 40 Y HA 0.553 5.104 4.550 0.001 0.000 0.345 40 Y C -1.005 174.866 175.900 -0.049 0.000 1.031 40 Y CA -0.618 57.426 58.100 -0.094 0.000 1.022 40 Y CB 1.773 40.080 38.460 -0.255 0.000 1.292 40 Y HN 0.536 nan 8.280 nan 0.000 0.459 41 c N 3.155 121.506 118.600 -0.415 0.000 2.563 41 c HA 1.001 5.572 4.570 0.001 0.000 0.314 41 c C -0.501 173.496 174.090 -0.156 0.000 1.199 41 c CA -0.721 55.552 56.329 -0.093 0.000 1.564 41 c CB 0.605 43.095 42.510 -0.034 0.000 2.173 41 c HN 0.877 nan 8.230 nan 0.000 0.485 42 A N 1.494 124.352 122.820 0.063 0.000 2.574 42 A HA 1.025 5.345 4.320 0.001 0.000 0.297 42 A C -1.004 176.623 177.584 0.072 0.000 1.062 42 A CA 0.012 51.982 52.037 -0.112 0.000 0.686 42 A CB 1.403 20.197 19.000 -0.343 0.000 1.285 42 A HN 1.966 nan 8.150 nan 0.000 0.403 43 A N 0.265 123.099 122.820 0.023 0.000 2.610 43 A HA 0.902 5.223 4.320 0.001 0.000 0.291 43 A C -1.479 176.072 177.584 -0.055 0.000 1.086 43 A CA -0.128 51.879 52.037 -0.050 0.000 0.677 43 A CB 1.135 20.048 19.000 -0.146 0.000 1.278 43 A HN 2.374 nan 8.150 nan 0.000 0.414 44 L N -2.360 118.803 121.223 -0.100 0.000 2.518 44 L HA 1.022 5.363 4.340 0.001 0.000 0.257 44 L C -0.388 176.450 176.870 -0.054 0.000 0.980 44 L CA -0.578 54.240 54.840 -0.036 0.000 0.837 44 L CB 1.565 43.601 42.059 -0.039 0.000 1.410 44 L HN 1.525 nan 8.230 nan 0.000 0.410 45 A N 1.057 123.875 122.820 -0.004 0.000 2.340 45 A HA 1.030 5.351 4.320 0.001 0.000 0.331 45 A C -0.509 177.110 177.584 0.059 0.000 1.140 45 A CA -0.097 51.925 52.037 -0.026 0.000 0.801 45 A CB 1.541 20.520 19.000 -0.034 0.000 1.234 45 A HN 1.663 nan 8.150 nan 0.000 0.469 46 A N 0.707 123.562 122.820 0.059 0.000 2.381 46 A HA 0.899 5.219 4.320 0.001 0.000 0.299 46 A C -0.096 177.656 177.584 0.280 0.000 1.049 46 A CA 0.104 52.275 52.037 0.224 0.000 0.715 46 A CB 1.362 20.448 19.000 0.142 0.000 1.222 46 A HN 2.343 nan 8.150 nan 0.000 0.428 47 G N -0.172 108.852 108.800 0.374 0.000 2.559 47 G HA2 0.564 4.524 3.960 0.001 0.000 0.291 47 G HA3 0.564 4.524 3.960 0.001 0.000 0.291 47 G C -1.058 173.953 174.900 0.184 0.000 1.424 47 G CA -0.374 44.883 45.100 0.262 0.000 0.786 47 G HN 0.687 nan 8.290 nan 0.000 0.485 48 T N 0.709 115.335 114.554 0.120 0.000 2.767 48 T HA 0.644 4.994 4.350 0.001 0.000 0.288 48 T C 0.114 174.842 174.700 0.046 0.000 0.963 48 T CA 0.293 62.425 62.100 0.054 0.000 1.019 48 T CB 1.248 70.138 68.868 0.036 0.000 0.923 48 T HN 1.169 nan 8.240 nan 0.000 0.468 49 A N 2.588 125.430 122.820 0.037 0.000 2.311 49 A HA 0.625 4.946 4.320 0.001 0.000 0.306 49 A C 0.669 178.267 177.584 0.023 0.000 1.189 49 A CA -0.739 51.318 52.037 0.033 0.000 0.791 49 A CB 0.450 19.474 19.000 0.040 0.000 1.172 49 A HN 0.834 nan 8.150 nan 0.000 0.481 50 S N 1.400 117.111 115.700 0.019 0.000 3.559 50 S HA -0.133 4.337 4.470 0.001 0.000 0.369 50 S C 1.464 176.071 174.600 0.012 0.000 0.987 50 S CA 1.837 60.046 58.200 0.014 0.000 1.187 50 S CB -1.467 61.741 63.200 0.014 0.000 0.914 50 S HN 2.762 nan 8.310 nan 0.000 0.480 51 G N -0.439 108.368 108.800 0.011 0.000 2.179 51 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 51 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 51 G C -0.181 174.720 174.900 0.001 0.000 0.977 51 G CA 0.628 45.732 45.100 0.006 0.000 0.641 51 G HN 0.582 nan 8.290 nan 0.000 0.533 52 K N 0.105 120.508 120.400 0.004 0.000 2.206 52 K HA 0.606 4.926 4.320 0.001 0.000 0.264 52 K C -0.254 176.339 176.600 -0.011 0.000 0.967 52 K CA -1.124 55.163 56.287 -0.000 0.000 0.844 52 K CB 2.405 34.913 32.500 0.014 0.000 1.099 52 K HN 0.165 nan 8.250 nan 0.000 0.441 53 L N 3.431 124.624 121.223 -0.050 0.000 2.410 53 L HA 0.144 4.485 4.340 0.001 0.000 0.273 53 L C -0.317 176.537 176.870 -0.026 0.000 1.144 53 L CA 0.835 55.603 54.840 -0.120 0.000 0.863 53 L CB 0.171 42.060 42.059 -0.283 0.000 1.140 53 L HN 0.344 nan 8.230 nan 0.000 0.463 54 K N 4.394 124.827 120.400 0.054 0.000 2.435 54 K HA 0.545 4.865 4.320 0.001 0.000 0.251 54 K C -1.210 175.531 176.600 0.236 0.000 0.954 54 K CA -0.712 55.657 56.287 0.136 0.000 0.820 54 K CB 2.226 34.795 32.500 0.116 0.000 1.292 54 K HN 0.536 nan 8.250 nan 0.000 0.436 55 E N 0.264 120.611 120.200 0.246 0.000 2.293 55 E HA 0.603 4.954 4.350 0.001 0.000 0.270 55 E C -1.500 175.233 176.600 0.221 0.000 0.879 55 E CA -0.791 55.759 56.400 0.251 0.000 0.756 55 E CB 2.365 32.232 29.700 0.277 0.000 1.208 55 E HN 0.639 nan 8.360 nan 0.000 0.428 56 A N 3.989 126.917 122.820 0.180 0.000 2.331 56 A HA 0.678 4.999 4.320 0.001 0.000 0.320 56 A C -1.044 176.651 177.584 0.185 0.000 1.138 56 A CA -0.546 51.609 52.037 0.196 0.000 0.790 56 A CB 0.533 19.635 19.000 0.169 0.000 1.206 56 A HN 0.529 nan 8.150 nan 0.000 0.470 57 L N 1.510 122.869 121.223 0.227 0.000 2.330 57 L HA 0.595 4.935 4.340 0.001 0.000 0.271 57 L C -0.936 176.060 176.870 0.210 0.000 1.013 57 L CA -0.860 54.074 54.840 0.157 0.000 0.816 57 L CB 1.851 43.986 42.059 0.126 0.000 1.287 57 L HN 0.788 nan 8.230 nan 0.000 0.435 58 Y N 0.923 121.153 120.300 -0.116 0.000 2.386 58 Y HA 0.523 5.074 4.550 0.001 0.000 0.334 58 Y C -1.176 174.489 175.900 -0.391 0.000 1.002 58 Y CA -0.734 57.160 58.100 -0.342 0.000 1.068 58 Y CB 1.207 39.484 38.460 -0.305 0.000 1.203 58 Y HN 0.508 nan 8.280 nan 0.000 0.443 59 H N 4.943 123.301 119.070 -1.187 0.000 2.572 59 H HA 0.512 5.069 4.556 0.001 0.000 0.359 59 H C -1.938 172.577 175.328 -1.357 0.000 1.134 59 H CA -0.835 54.502 56.048 -1.185 0.000 1.187 59 H CB 1.827 30.825 29.762 -1.274 0.000 1.597 59 H HN 0.616 nan 8.280 nan 0.000 0.524 60 Y N 1.731 121.313 120.300 -1.197 0.000 2.298 60 Y HA 0.168 4.719 4.550 0.001 0.000 0.322 60 Y C -1.395 173.943 175.900 -0.935 0.000 1.138 60 Y CA -0.959 56.593 58.100 -0.914 0.000 1.127 60 Y CB 1.328 39.333 38.460 -0.758 0.000 1.178 60 Y HN 0.652 nan 8.280 nan 0.000 0.428 61 D N 8.640 128.385 120.400 -1.092 0.000 2.352 61 D HA 0.206 4.846 4.640 0.001 0.000 0.245 61 D C -1.821 173.904 176.300 -0.958 0.000 1.224 61 D CA -1.995 51.500 54.000 -0.842 0.000 0.879 61 D CB 1.811 42.386 40.800 -0.375 0.000 1.057 61 D HN 0.363 nan 8.370 nan 0.000 0.491 62 P HA -0.091 nan 4.420 nan 0.000 0.230 62 P C 0.895 178.047 177.300 -0.246 0.000 1.158 62 P CA 0.601 63.458 63.100 -0.405 0.000 0.769 62 P CB 0.702 32.353 31.700 -0.080 0.000 0.807 63 K N -0.342 119.925 120.400 -0.222 0.000 2.141 63 K HA 0.033 4.353 4.320 0.001 0.000 0.202 63 K C 2.134 178.655 176.600 -0.130 0.000 1.045 63 K CA 1.846 58.059 56.287 -0.123 0.000 0.971 63 K CB -0.850 31.607 32.500 -0.072 0.000 0.795 63 K HN 0.220 nan 8.250 nan 0.000 0.459 64 T N -1.343 113.113 114.554 -0.164 0.000 3.043 64 T HA -0.008 4.343 4.350 0.001 0.000 0.263 64 T C 0.938 175.547 174.700 -0.151 0.000 1.094 64 T CA 0.394 62.420 62.100 -0.123 0.000 1.127 64 T CB 0.147 68.962 68.868 -0.089 0.000 0.905 64 T HN 0.239 nan 8.240 nan 0.000 0.490 65 Q N -0.030 119.588 119.800 -0.302 0.000 2.342 65 Q HA -0.173 4.168 4.340 0.001 0.000 0.196 65 Q C -0.518 175.358 176.000 -0.206 0.000 0.629 65 Q CA 0.908 56.537 55.803 -0.289 0.000 1.365 65 Q CB -1.946 26.771 28.738 -0.036 0.000 1.406 65 Q HN 0.707 nan 8.270 nan 0.000 0.840 66 D N 0.857 121.138 120.400 -0.198 0.000 2.487 66 D HA 0.103 4.744 4.640 0.001 0.000 0.243 66 D C -0.620 175.642 176.300 -0.063 0.000 1.154 66 D CA 1.197 55.168 54.000 -0.049 0.000 0.876 66 D CB 0.655 41.472 40.800 0.028 0.000 1.161 66 D HN -0.001 nan 8.370 nan 0.000 0.478 67 T N 4.199 118.820 114.554 0.112 0.000 2.881 67 T HA 0.627 4.978 4.350 0.001 0.000 0.290 67 T C -0.901 173.932 174.700 0.222 0.000 1.000 67 T CA -0.645 61.516 62.100 0.100 0.000 0.978 67 T CB 0.520 69.539 68.868 0.252 0.000 0.997 67 T HN 0.339 nan 8.240 nan 0.000 0.443 68 F N 0.189 120.106 119.950 -0.056 0.000 2.678 68 F HA 0.751 5.278 4.527 0.001 0.000 0.308 68 F C -2.041 173.742 175.800 -0.029 0.000 1.118 68 F CA -1.668 56.351 58.000 0.032 0.000 0.959 68 F CB 0.846 39.855 39.000 0.014 0.000 1.305 68 F HN 0.426 nan 8.300 nan 0.000 0.443 69 Y N 0.246 120.767 120.300 0.367 0.000 2.509 69 Y HA 0.665 5.216 4.550 0.001 0.000 0.341 69 Y C -0.854 175.234 175.900 0.313 0.000 1.038 69 Y CA -0.552 57.733 58.100 0.310 0.000 1.089 69 Y CB 2.204 40.813 38.460 0.247 0.000 1.241 69 Y HN 0.664 nan 8.280 nan 0.000 0.468 70 D N 0.176 120.845 120.400 0.448 0.000 2.756 70 D HA 0.636 5.276 4.640 0.001 0.000 0.226 70 D C -1.593 174.907 176.300 0.334 0.000 1.186 70 D CA -0.464 53.761 54.000 0.375 0.000 0.845 70 D CB 2.522 43.525 40.800 0.338 0.000 1.610 70 D HN 0.139 nan 8.370 nan 0.000 0.465 71 V N 1.258 121.358 119.914 0.310 0.000 2.604 71 V HA 0.740 4.860 4.120 0.001 0.000 0.305 71 V C -0.521 175.744 176.094 0.284 0.000 1.043 71 V CA -0.440 62.015 62.300 0.259 0.000 0.888 71 V CB 1.900 33.836 31.823 0.188 0.000 0.995 71 V HN 0.580 nan 8.190 nan 0.000 0.429 72 S N 2.088 117.951 115.700 0.273 0.000 2.548 72 S HA 0.561 5.031 4.470 0.001 0.000 0.286 72 S C -1.013 173.694 174.600 0.179 0.000 1.098 72 S CA -0.556 57.797 58.200 0.255 0.000 0.930 72 S CB 2.086 65.476 63.200 0.318 0.000 1.070 72 S HN 0.817 nan 8.310 nan 0.000 0.480 73 E N 2.171 122.450 120.200 0.131 0.000 2.146 73 E HA 0.483 4.834 4.350 0.001 0.000 0.282 73 E C -1.437 175.214 176.600 0.084 0.000 0.989 73 E CA -0.496 55.957 56.400 0.089 0.000 0.799 73 E CB 0.350 30.085 29.700 0.059 0.000 1.088 73 E HN 0.249 nan 8.360 nan 0.000 0.397 74 L N 4.462 125.731 121.223 0.077 0.000 2.325 74 L HA 0.388 4.728 4.340 0.001 0.000 0.279 74 L C 0.009 176.919 176.870 0.068 0.000 1.054 74 L CA -0.400 54.495 54.840 0.091 0.000 0.804 74 L CB 1.365 43.468 42.059 0.075 0.000 1.200 74 L HN 0.541 nan 8.230 nan 0.000 0.436 75 Q N 1.985 121.840 119.800 0.091 0.000 2.309 75 Q HA 0.503 4.843 4.340 0.001 0.000 0.264 75 Q C -0.872 175.193 176.000 0.109 0.000 1.008 75 Q CA -0.829 55.014 55.803 0.065 0.000 0.853 75 Q CB 2.534 31.275 28.738 0.006 0.000 1.314 75 Q HN 0.284 nan 8.270 nan 0.000 0.448 76 V N 3.118 123.073 119.914 0.068 0.000 2.488 76 V HA 0.034 4.155 4.120 0.001 0.000 0.277 76 V C 1.022 177.032 176.094 -0.141 0.000 1.046 76 V CA 0.062 62.339 62.300 -0.037 0.000 0.986 76 V CB 0.931 32.755 31.823 0.002 0.000 0.989 76 V HN 0.702 nan 8.190 nan 0.000 0.475 77 E N 2.419 122.460 120.200 -0.266 0.000 2.244 77 E HA 0.157 4.507 4.350 0.001 0.000 0.196 77 E C 0.616 177.104 176.600 -0.186 0.000 0.939 77 E CA 0.726 57.012 56.400 -0.191 0.000 0.884 77 E CB 0.774 30.366 29.700 -0.179 0.000 0.850 77 E HN 0.832 nan 8.360 nan 0.000 0.481 78 S N -0.571 114.967 115.700 -0.270 0.000 2.643 78 S HA 0.279 4.749 4.470 0.001 0.000 0.266 78 S C -1.030 173.421 174.600 -0.248 0.000 1.130 78 S CA -1.004 57.079 58.200 -0.196 0.000 0.817 78 S CB 0.963 64.074 63.200 -0.148 0.000 1.107 78 S HN 0.012 nan 8.310 nan 0.000 0.471 79 L N 2.301 123.461 121.223 -0.106 0.000 2.562 79 L HA 0.513 4.853 4.340 0.001 0.000 0.271 79 L C 1.431 178.250 176.870 -0.085 0.000 1.167 79 L CA 2.386 57.227 54.840 0.003 0.000 0.917 79 L CB -0.551 41.577 42.059 0.116 0.000 1.187 79 L HN 1.720 nan 8.230 nan 0.000 0.482 80 G N 3.277 111.994 108.800 -0.138 0.000 2.176 80 G HA2 -0.267 3.693 3.960 0.001 0.000 0.253 80 G HA3 -0.267 3.693 3.960 0.001 0.000 0.253 80 G C 0.408 174.930 174.900 -0.629 0.000 0.979 80 G CA 0.323 45.104 45.100 -0.532 0.000 0.641 80 G HN 0.579 nan 8.290 nan 0.000 0.530 81 K N -0.272 119.572 120.400 -0.926 0.000 2.507 81 K HA 0.636 4.956 4.320 0.001 0.000 0.252 81 K C -1.343 174.584 176.600 -1.121 0.000 0.943 81 K CA -0.679 55.148 56.287 -0.768 0.000 0.808 81 K CB 1.520 33.786 32.500 -0.390 0.000 1.142 81 K HN 0.165 nan 8.250 nan 0.000 0.426 82 Y N -0.111 119.950 120.300 -0.397 0.000 2.512 82 Y HA 0.367 4.918 4.550 0.002 0.000 0.348 82 Y C 0.085 175.903 175.900 -0.137 0.000 0.990 82 Y CA -0.906 56.990 58.100 -0.340 0.000 1.033 82 Y CB 2.467 40.548 38.460 -0.632 0.000 1.259 82 Y HN 0.329 nan 8.280 nan 0.000 0.461 83 T N 2.257 116.858 114.554 0.078 0.000 2.779 83 T HA 0.749 5.100 4.350 0.001 0.000 0.280 83 T C -0.698 174.039 174.700 0.063 0.000 0.987 83 T CA -0.675 61.477 62.100 0.087 0.000 0.966 83 T CB 0.818 69.687 68.868 0.002 0.000 0.933 83 T HN 0.711 nan 8.240 nan 0.000 0.442 84 A N 3.803 126.604 122.820 -0.033 0.000 2.319 84 A HA 0.640 4.961 4.320 0.001 0.000 0.310 84 A C -0.284 177.314 177.584 0.024 0.000 1.152 84 A CA -0.932 51.035 52.037 -0.117 0.000 0.783 84 A CB 0.355 19.054 19.000 -0.502 0.000 1.184 84 A HN 0.819 nan 8.150 nan 0.000 0.474 85 N N 1.872 120.618 118.700 0.077 0.000 2.406 85 N HA 0.512 5.253 4.740 0.001 0.000 0.251 85 N C -0.555 175.032 175.510 0.128 0.000 1.069 85 N CA -0.062 53.032 53.050 0.074 0.000 0.947 85 N CB 0.491 38.977 38.487 -0.003 0.000 1.111 85 N HN 0.613 nan 8.380 nan 0.000 0.497 86 F N 0.415 120.479 119.950 0.190 0.000 2.379 86 F HA 0.582 5.109 4.527 0.000 0.000 0.332 86 F C 0.079 175.977 175.800 0.164 0.000 1.096 86 F CA -1.217 56.917 58.000 0.223 0.000 1.105 86 F CB 0.822 40.020 39.000 0.331 0.000 1.189 86 F HN 0.184 nan 8.300 nan 0.000 0.515 87 K N 1.795 122.396 120.400 0.334 0.000 2.324 87 K HA 0.432 4.753 4.320 0.001 0.000 0.253 87 K C -1.264 175.531 176.600 0.325 0.000 0.932 87 K CA -1.115 55.319 56.287 0.246 0.000 0.799 87 K CB 2.374 34.961 32.500 0.144 0.000 1.154 87 K HN 0.737 nan 8.250 nan 0.000 0.425 88 K N 2.441 123.017 120.400 0.292 0.000 2.322 88 K HA 0.200 4.521 4.320 0.001 0.000 0.283 88 K C -0.387 176.343 176.600 0.217 0.000 1.042 88 K CA -0.596 55.851 56.287 0.267 0.000 0.958 88 K CB 0.776 33.392 32.500 0.192 0.000 0.984 88 K HN 0.631 nan 8.250 nan 0.000 0.473 89 V N 0.221 120.285 119.914 0.249 0.000 3.102 89 V HA 0.455 4.575 4.120 0.001 0.000 0.312 89 V C -0.776 175.448 176.094 0.217 0.000 1.135 89 V CA -1.134 61.282 62.300 0.193 0.000 1.022 89 V CB 1.618 33.536 31.823 0.158 0.000 1.056 89 V HN 0.942 nan 8.190 nan 0.000 0.436 90 D N 0.968 121.446 120.400 0.130 0.000 2.414 90 D HA 0.202 4.842 4.640 0.001 0.000 0.251 90 D C 1.003 177.256 176.300 -0.079 0.000 1.252 90 D CA -0.067 53.993 54.000 0.101 0.000 0.999 90 D CB 0.615 41.454 40.800 0.065 0.000 1.093 90 D HN 0.813 nan 8.370 nan 0.000 0.515 91 K N -0.440 119.805 120.400 -0.259 0.000 2.280 91 K HA -0.142 4.178 4.320 0.001 0.000 0.202 91 K C 0.758 177.151 176.600 -0.346 0.000 1.047 91 K CA 1.363 57.241 56.287 -0.681 0.000 0.942 91 K CB -0.588 31.571 32.500 -0.568 0.000 0.739 91 K HN 0.370 nan 8.250 nan 0.000 0.457 92 N N 0.066 118.667 118.700 -0.164 0.000 2.398 92 N HA 0.089 4.829 4.740 0.001 0.000 0.188 92 N C 0.559 176.037 175.510 -0.054 0.000 1.122 92 N CA 0.279 53.272 53.050 -0.094 0.000 0.866 92 N CB 0.842 39.298 38.487 -0.052 0.000 0.970 92 N HN 0.481 nan 8.380 nan 0.000 0.462 93 G N 0.540 109.314 108.800 -0.042 0.000 2.175 93 G HA2 -0.253 3.707 3.960 0.001 0.000 0.244 93 G HA3 -0.253 3.707 3.960 0.001 0.000 0.244 93 G C -0.409 174.510 174.900 0.032 0.000 0.982 93 G CA -0.561 44.545 45.100 0.010 0.000 0.641 93 G HN 0.279 nan 8.290 nan 0.000 0.527 94 N N 0.833 119.548 118.700 0.026 0.000 2.483 94 N HA 0.290 5.031 4.740 0.001 0.000 0.264 94 N C 0.631 176.176 175.510 0.059 0.000 1.197 94 N CA 0.155 53.228 53.050 0.038 0.000 0.927 94 N CB 1.699 40.204 38.487 0.031 0.000 1.065 94 N HN 0.140 nan 8.380 nan 0.000 0.461 95 V N 3.254 123.203 119.914 0.059 0.000 2.529 95 V HA -0.025 4.096 4.120 0.001 0.000 0.292 95 V C 1.506 177.642 176.094 0.070 0.000 1.028 95 V CA 0.473 62.816 62.300 0.072 0.000 1.074 95 V CB 0.645 32.504 31.823 0.060 0.000 0.958 95 V HN 0.659 nan 8.190 nan 0.000 0.481 96 K N 3.100 123.553 120.400 0.087 0.000 2.329 96 K HA 0.312 4.632 4.320 0.001 0.000 0.198 96 K C -0.419 176.220 176.600 0.066 0.000 1.085 96 K CA 0.439 56.772 56.287 0.078 0.000 0.961 96 K CB 0.987 33.545 32.500 0.097 0.000 0.971 96 K HN 0.500 nan 8.250 nan 0.000 0.502 97 V N 1.372 121.333 119.914 0.079 0.000 2.612 97 V HA 0.410 4.530 4.120 0.001 0.000 0.301 97 V C -0.717 175.414 176.094 0.063 0.000 1.059 97 V CA -1.241 61.096 62.300 0.062 0.000 0.886 97 V CB 1.469 33.331 31.823 0.064 0.000 1.007 97 V HN 0.201 nan 8.190 nan 0.000 0.426 98 A N 3.835 126.675 122.820 0.034 0.000 2.313 98 A HA 0.716 5.037 4.320 0.001 0.000 0.261 98 A C 0.225 177.805 177.584 -0.007 0.000 1.090 98 A CA -0.356 51.695 52.037 0.024 0.000 0.807 98 A CB 0.649 19.657 19.000 0.014 0.000 1.055 98 A HN 0.811 nan 8.150 nan 0.000 0.492 99 V N 1.169 121.077 119.914 -0.011 0.000 2.720 99 V HA 0.267 4.388 4.120 0.001 0.000 0.307 99 V C 0.473 176.523 176.094 -0.072 0.000 1.071 99 V CA 1.035 63.299 62.300 -0.060 0.000 1.199 99 V CB 0.462 32.267 31.823 -0.031 0.000 0.900 99 V HN 0.957 nan 8.190 nan 0.000 0.494 100 T N 3.627 118.108 114.554 -0.121 0.000 2.993 100 T HA 0.598 4.948 4.350 0.001 0.000 0.312 100 T C -0.225 174.423 174.700 -0.087 0.000 1.115 100 T CA -0.173 61.874 62.100 -0.089 0.000 1.027 100 T CB 1.620 70.441 68.868 -0.080 0.000 1.116 100 T HN 0.975 nan 8.240 nan 0.000 0.464 101 A N 1.260 124.049 122.820 -0.051 0.000 2.520 101 A HA 0.582 4.902 4.320 0.001 0.000 0.245 101 A C 1.542 179.134 177.584 0.013 0.000 1.072 101 A CA 0.772 52.790 52.037 -0.031 0.000 0.761 101 A CB -0.820 18.156 19.000 -0.039 0.000 1.004 101 A HN 1.981 nan 8.150 nan 0.000 0.499 102 G N 1.929 110.788 108.800 0.098 0.000 2.232 102 G HA2 -0.204 3.757 3.960 0.001 0.000 0.226 102 G HA3 -0.204 3.757 3.960 0.001 0.000 0.226 102 G C 0.049 175.052 174.900 0.173 0.000 0.996 102 G CA 0.158 45.358 45.100 0.168 0.000 0.626 102 G HN 0.786 nan 8.290 nan 0.000 0.509 103 N N 1.060 119.785 118.700 0.041 0.000 2.678 103 N HA 0.621 5.362 4.740 0.001 0.000 0.231 103 N C -0.651 174.765 175.510 -0.158 0.000 1.038 103 N CA -0.145 52.789 53.050 -0.192 0.000 0.932 103 N CB 0.392 38.494 38.487 -0.643 0.000 1.176 103 N HN 0.743 nan 8.380 nan 0.000 0.511 104 Y N -0.214 120.196 120.300 0.182 0.000 2.609 104 Y HA 0.643 5.193 4.550 0.000 0.000 0.336 104 Y C -1.576 174.684 175.900 0.600 0.000 1.129 104 Y CA -1.693 56.591 58.100 0.308 0.000 1.040 104 Y CB 0.616 39.120 38.460 0.073 0.000 1.310 104 Y HN 0.241 nan 8.280 nan 0.000 0.460 105 Y N -0.653 119.933 120.300 0.477 0.000 2.536 105 Y HA 0.835 5.385 4.550 0.001 0.000 0.347 105 Y C -0.249 175.917 175.900 0.443 0.000 1.000 105 Y CA -1.073 57.207 58.100 0.301 0.000 1.051 105 Y CB 1.357 39.934 38.460 0.194 0.000 1.259 105 Y HN 0.870 nan 8.280 nan 0.000 0.468 106 T N 0.470 115.317 114.554 0.488 0.000 2.918 106 T HA 0.687 5.037 4.350 0.001 0.000 0.283 106 T C -0.968 174.060 174.700 0.547 0.000 1.001 106 T CA -0.580 61.768 62.100 0.413 0.000 1.041 106 T CB 1.204 70.279 68.868 0.345 0.000 1.028 106 T HN 0.988 nan 8.240 nan 0.000 0.511 107 F N -0.362 119.769 119.950 0.302 0.000 2.588 107 F HA 0.632 5.160 4.527 0.001 0.000 0.314 107 F C -1.399 174.538 175.800 0.229 0.000 1.134 107 F CA -0.733 57.452 58.000 0.308 0.000 0.961 107 F CB 1.695 40.956 39.000 0.434 0.000 1.239 107 F HN 0.642 nan 8.300 nan 0.000 0.448 108 T N 4.932 119.662 114.554 0.294 0.000 2.812 108 T HA 0.441 4.792 4.350 0.001 0.000 0.282 108 T C -0.844 173.871 174.700 0.024 0.000 0.990 108 T CA -0.619 61.508 62.100 0.045 0.000 0.960 108 T CB 1.753 70.653 68.868 0.053 0.000 0.948 108 T HN 0.509 nan 8.240 nan 0.000 0.438 109 V N 5.573 125.343 119.914 -0.241 0.000 2.372 109 V HA 0.175 4.296 4.120 0.001 0.000 0.261 109 V C 1.061 177.002 176.094 -0.256 0.000 1.055 109 V CA -0.063 62.012 62.300 -0.374 0.000 0.930 109 V CB 0.404 31.672 31.823 -0.925 0.000 1.031 109 V HN 0.962 nan 8.190 nan 0.000 0.479 110 M N 3.970 123.543 119.600 -0.044 0.000 2.435 110 M HA 0.173 4.654 4.480 0.001 0.000 0.265 110 M C 0.152 176.529 176.300 0.129 0.000 1.104 110 M CA 1.284 56.616 55.300 0.052 0.000 1.140 110 M CB 0.318 33.005 32.600 0.143 0.000 1.372 110 M HN 0.633 nan 8.290 nan 0.000 0.456 111 Y N -0.329 119.966 120.300 -0.009 0.000 2.519 111 Y HA 0.635 5.185 4.550 0.000 0.000 0.336 111 Y C -1.864 174.061 175.900 0.042 0.000 1.089 111 Y CA -1.379 56.738 58.100 0.029 0.000 1.025 111 Y CB 1.370 39.840 38.460 0.016 0.000 1.318 111 Y HN -0.064 nan 8.280 nan 0.000 0.452 112 A N 4.032 126.318 122.820 -0.891 0.000 2.605 112 A HA 0.700 5.020 4.320 0.001 0.000 0.294 112 A C -1.848 175.360 177.584 -0.626 0.000 1.062 112 A CA -0.187 51.526 52.037 -0.540 0.000 0.682 112 A CB 1.493 20.507 19.000 0.023 0.000 1.278 112 A HN 0.842 nan 8.150 nan 0.000 0.410 113 D N -0.763 119.532 120.400 -0.174 0.000 2.958 113 D HA 0.365 5.005 4.640 0.001 0.000 0.306 113 D C -0.249 176.157 176.300 0.177 0.000 1.226 113 D CA -0.239 53.759 54.000 -0.003 0.000 1.032 113 D CB 0.060 40.902 40.800 0.070 0.000 1.400 113 D HN 0.169 nan 8.370 nan 0.000 0.587 114 D N -0.868 119.610 120.400 0.130 0.000 2.312 114 D HA -0.003 4.637 4.640 0.001 0.000 0.211 114 D C 0.717 177.077 176.300 0.101 0.000 0.964 114 D CA 0.931 54.992 54.000 0.101 0.000 0.877 114 D CB 0.208 41.033 40.800 0.042 0.000 0.924 114 D HN 0.225 nan 8.370 nan 0.000 0.515 115 S N -0.827 114.986 115.700 0.189 0.000 2.589 115 S HA 0.074 4.545 4.470 0.001 0.000 0.235 115 S C 0.650 175.496 174.600 0.410 0.000 1.051 115 S CA -0.406 57.903 58.200 0.181 0.000 0.978 115 S CB 1.048 64.322 63.200 0.122 0.000 0.929 115 S HN 0.236 nan 8.310 nan 0.000 0.523 116 S N 0.549 116.553 115.700 0.506 0.000 2.588 116 S HA 0.933 5.404 4.470 0.001 0.000 0.275 116 S C -0.942 173.806 174.600 0.247 0.000 1.130 116 S CA -0.595 57.868 58.200 0.438 0.000 0.855 116 S CB 2.084 65.463 63.200 0.298 0.000 1.116 116 S HN 0.447 nan 8.310 nan 0.000 0.472 117 A N 0.362 123.223 122.820 0.068 0.000 2.610 117 A HA 0.803 5.124 4.320 0.001 0.000 0.291 117 A C -1.991 175.628 177.584 0.060 0.000 1.086 117 A CA -0.725 51.285 52.037 -0.046 0.000 0.677 117 A CB 1.467 20.186 19.000 -0.470 0.000 1.278 117 A HN 1.596 nan 8.150 nan 0.000 0.414 118 L N 2.531 123.825 121.223 0.118 0.000 2.349 118 L HA 0.809 5.150 4.340 0.001 0.000 0.278 118 L C -0.745 176.203 176.870 0.129 0.000 0.996 118 L CA -0.469 54.458 54.840 0.145 0.000 0.825 118 L CB 1.475 43.635 42.059 0.169 0.000 1.243 118 L HN 0.807 nan 8.230 nan 0.000 0.412 119 I N 1.314 121.983 120.570 0.165 0.000 2.846 119 I HA 0.533 4.704 4.170 0.001 0.000 0.307 119 I C -1.362 174.923 176.117 0.280 0.000 1.053 119 I CA -0.463 60.940 61.300 0.173 0.000 1.050 119 I CB 1.832 39.891 38.000 0.099 0.000 1.239 119 I HN 0.804 nan 8.210 nan 0.000 0.439 120 H N 2.610 121.765 119.070 0.141 0.000 2.469 120 H HA 0.602 5.159 4.556 0.001 0.000 0.342 120 H C -1.562 173.780 175.328 0.024 0.000 1.115 120 H CA -0.088 55.941 56.048 -0.032 0.000 1.204 120 H CB 2.055 31.755 29.762 -0.102 0.000 1.492 120 H HN 0.906 nan 8.280 nan 0.000 0.499 121 T N 3.324 117.436 114.554 -0.737 0.000 2.903 121 T HA 0.380 4.731 4.350 0.001 0.000 0.299 121 T C -1.504 172.867 174.700 -0.548 0.000 1.093 121 T CA -0.514 61.383 62.100 -0.337 0.000 1.002 121 T CB 0.643 69.450 68.868 -0.101 0.000 1.127 121 T HN 0.695 nan 8.240 nan 0.000 0.488 122 c N 6.068 124.594 118.600 -0.124 0.000 2.383 122 c HA 0.776 5.347 4.570 0.001 0.000 0.330 122 c C -0.695 173.344 174.090 -0.085 0.000 1.168 122 c CA -0.884 55.371 56.329 -0.122 0.000 1.374 122 c CB -0.741 41.797 42.510 0.047 0.000 2.014 122 c HN 0.924 nan 8.230 nan 0.000 0.439 123 L N 7.240 128.339 121.223 -0.207 0.000 2.292 123 L HA 0.570 4.910 4.340 0.001 0.000 0.284 123 L C -0.287 176.355 176.870 -0.379 0.000 1.065 123 L CA 0.569 55.313 54.840 -0.159 0.000 0.806 123 L CB 0.454 42.413 42.059 -0.167 0.000 1.175 123 L HN 0.667 nan 8.230 nan 0.000 0.431 124 H N 5.373 124.340 119.070 -0.171 0.000 2.587 124 H HA 0.361 4.917 4.556 0.000 0.000 0.325 124 H C -0.916 174.415 175.328 0.004 0.000 1.012 124 H CA -0.668 55.255 56.048 -0.209 0.000 1.213 124 H CB 1.544 30.947 29.762 -0.597 0.000 1.431 124 H HN 0.497 nan 8.280 nan 0.000 0.492 125 K N 2.866 123.336 120.400 0.116 0.000 2.690 125 K HA 0.361 4.681 4.320 0.001 0.000 0.243 125 K C 0.473 177.125 176.600 0.087 0.000 0.982 125 K CA 0.027 56.415 56.287 0.170 0.000 0.955 125 K CB 0.967 33.571 32.500 0.173 0.000 1.185 125 K HN 0.896 nan 8.250 nan 0.000 0.467 126 G N 3.680 112.530 108.800 0.082 0.000 2.574 126 G HA2 -0.397 3.563 3.960 0.001 0.000 0.286 126 G HA3 -0.397 3.563 3.960 0.001 0.000 0.286 126 G C -0.129 174.798 174.900 0.045 0.000 1.212 126 G CA 0.547 45.677 45.100 0.050 0.000 0.979 126 G HN 0.829 nan 8.290 nan 0.000 0.557 127 N N 0.718 119.434 118.700 0.025 0.000 2.453 127 N HA 0.259 4.999 4.740 0.001 0.000 0.270 127 N C 0.186 175.700 175.510 0.006 0.000 1.195 127 N CA -0.028 53.035 53.050 0.021 0.000 0.902 127 N CB 0.622 39.118 38.487 0.016 0.000 1.186 127 N HN 0.613 nan 8.380 nan 0.000 0.510 128 K N 1.002 121.402 120.400 0.001 0.000 2.326 128 K HA 0.067 4.388 4.320 0.001 0.000 0.275 128 K C -0.647 175.935 176.600 -0.030 0.000 1.018 128 K CA -0.176 56.098 56.287 -0.022 0.000 0.962 128 K CB 0.762 33.240 32.500 -0.036 0.000 0.953 128 K HN 0.352 nan 8.250 nan 0.000 0.475 129 D N 4.413 124.789 120.400 -0.040 0.000 2.456 129 D HA 0.250 4.890 4.640 0.001 0.000 0.219 129 D C -0.044 176.213 176.300 -0.072 0.000 1.126 129 D CA -0.263 53.710 54.000 -0.045 0.000 0.890 129 D CB 0.405 41.186 40.800 -0.032 0.000 1.025 129 D HN 0.138 nan 8.370 nan 0.000 0.511 130 L N 0.836 121.996 121.223 -0.105 0.000 2.341 130 L HA 0.744 5.085 4.340 0.001 0.000 0.267 130 L C 0.913 177.696 176.870 -0.144 0.000 1.009 130 L CA -0.754 54.004 54.840 -0.137 0.000 0.819 130 L CB 2.362 44.314 42.059 -0.179 0.000 1.323 130 L HN 0.371 nan 8.230 nan 0.000 0.425 131 G N -0.501 108.219 108.800 -0.133 0.000 3.013 131 G HA2 0.496 4.457 3.960 0.001 0.000 0.278 131 G HA3 0.496 4.457 3.960 0.001 0.000 0.278 131 G C -1.543 173.273 174.900 -0.141 0.000 1.353 131 G CA -0.629 44.406 45.100 -0.108 0.000 1.043 131 G HN 0.556 nan 8.290 nan 0.000 0.523 132 D N -0.643 119.694 120.400 -0.105 0.000 2.414 132 D HA 0.378 5.019 4.640 0.001 0.000 0.242 132 D C -0.276 175.864 176.300 -0.266 0.000 1.129 132 D CA 0.274 54.161 54.000 -0.189 0.000 0.885 132 D CB 1.734 42.512 40.800 -0.038 0.000 1.198 132 D HN 0.248 nan 8.370 nan 0.000 0.437 133 L N 2.924 123.876 121.223 -0.452 0.000 2.376 133 L HA 0.412 4.752 4.340 0.001 0.000 0.275 133 L C -1.819 174.831 176.870 -0.367 0.000 0.987 133 L CA -0.614 54.046 54.840 -0.301 0.000 0.828 133 L CB 0.777 42.698 42.059 -0.231 0.000 1.249 133 L HN 0.336 nan 8.230 nan 0.000 0.409 134 Y N 3.599 123.883 120.300 -0.026 0.000 2.387 134 Y HA 0.825 5.375 4.550 0.000 0.000 0.330 134 Y C 0.334 176.366 175.900 0.219 0.000 1.133 134 Y CA -0.406 57.767 58.100 0.120 0.000 1.152 134 Y CB 2.024 40.628 38.460 0.240 0.000 1.215 134 Y HN 0.735 nan 8.280 nan 0.000 0.466 135 A N 1.641 124.721 122.820 0.433 0.000 2.422 135 A HA 0.696 5.017 4.320 0.001 0.000 0.302 135 A C -1.626 176.171 177.584 0.355 0.000 1.041 135 A CA -0.718 51.556 52.037 0.394 0.000 0.708 135 A CB 0.969 20.087 19.000 0.197 0.000 1.257 135 A HN 0.501 nan 8.150 nan 0.000 0.414 136 V N 3.541 123.673 119.914 0.363 0.000 2.432 136 V HA 0.385 4.506 4.120 0.001 0.000 0.275 136 V C -0.075 176.139 176.094 0.200 0.000 1.043 136 V CA 0.052 62.486 62.300 0.223 0.000 0.925 136 V CB 0.733 32.672 31.823 0.193 0.000 0.985 136 V HN 0.710 nan 8.190 nan 0.000 0.466 137 L N 4.941 126.246 121.223 0.138 0.000 2.330 137 L HA 0.692 5.032 4.340 0.001 0.000 0.271 137 L C -0.062 176.993 176.870 0.308 0.000 1.013 137 L CA -0.527 54.420 54.840 0.178 0.000 0.816 137 L CB 1.778 43.830 42.059 -0.013 0.000 1.287 137 L HN 0.572 nan 8.230 nan 0.000 0.435 138 N N 0.257 119.217 118.700 0.434 0.000 2.329 138 N HA 0.313 5.053 4.740 0.001 0.000 0.282 138 N C 0.063 175.821 175.510 0.414 0.000 1.198 138 N CA -0.632 52.683 53.050 0.441 0.000 0.790 138 N CB 2.535 41.180 38.487 0.263 0.000 1.579 138 N HN 0.507 nan 8.380 nan 0.000 0.475 139 R N 0.419 121.027 120.500 0.180 0.000 2.189 139 R HA 0.042 4.383 4.340 0.001 0.000 0.218 139 R C 0.266 176.655 176.300 0.148 0.000 1.074 139 R CA 0.591 56.653 56.100 -0.063 0.000 0.991 139 R CB -0.777 29.378 30.300 -0.242 0.000 0.883 139 R HN 0.501 nan 8.270 nan 0.000 0.457 140 N N 1.321 120.108 118.700 0.146 0.000 2.392 140 N HA 0.023 4.763 4.740 0.001 0.000 0.283 140 N C 0.569 176.053 175.510 -0.042 0.000 1.003 140 N CA -0.080 52.997 53.050 0.045 0.000 0.892 140 N CB 1.629 40.122 38.487 0.010 0.000 1.193 140 N HN 0.038 nan 8.380 nan 0.000 0.487 141 K N 1.724 121.873 120.400 -0.418 0.000 2.362 141 K HA -0.003 4.317 4.320 0.001 0.000 0.200 141 K C -0.143 176.380 176.600 -0.127 0.000 1.046 141 K CA 1.118 57.108 56.287 -0.496 0.000 0.952 141 K CB 0.367 32.334 32.500 -0.889 0.000 0.753 141 K HN 0.332 nan 8.250 nan 0.000 0.466 142 D N 0.963 121.314 120.400 -0.081 0.000 2.402 142 D HA 0.151 4.792 4.640 0.001 0.000 0.216 142 D C -0.363 175.950 176.300 0.021 0.000 1.128 142 D CA -0.007 53.986 54.000 -0.012 0.000 0.833 142 D CB 0.742 41.531 40.800 -0.019 0.000 0.971 142 D HN 0.333 nan 8.370 nan 0.000 0.503 143 A N 0.971 123.812 122.820 0.036 0.000 2.409 143 A HA 0.552 4.873 4.320 0.001 0.000 0.267 143 A C 0.615 178.241 177.584 0.069 0.000 1.127 143 A CA -0.351 51.717 52.037 0.051 0.000 0.795 143 A CB 0.423 19.462 19.000 0.065 0.000 1.061 143 A HN 0.160 nan 8.150 nan 0.000 0.502 144 A N 2.411 125.264 122.820 0.056 0.000 2.425 144 A HA 0.549 4.870 4.320 0.001 0.000 0.249 144 A C 0.924 178.532 177.584 0.040 0.000 1.084 144 A CA 0.197 52.272 52.037 0.064 0.000 0.781 144 A CB -0.135 18.895 19.000 0.050 0.000 1.019 144 A HN 2.173 nan 8.150 nan 0.000 0.490 145 A N 2.329 125.171 122.820 0.036 0.000 2.524 145 A HA 0.487 4.807 4.320 0.001 0.000 0.250 145 A C 0.995 178.491 177.584 -0.146 0.000 1.078 145 A CA 0.434 52.422 52.037 -0.081 0.000 0.761 145 A CB -0.535 18.332 19.000 -0.222 0.000 1.012 145 A HN 1.604 nan 8.150 nan 0.000 0.500 146 G N 0.899 109.632 108.800 -0.113 0.000 2.588 146 G HA2 0.359 4.320 3.960 0.001 0.000 0.281 146 G HA3 0.359 4.320 3.960 0.001 0.000 0.281 146 G C 0.336 175.132 174.900 -0.173 0.000 1.236 146 G CA -0.128 44.911 45.100 -0.102 0.000 0.969 146 G HN 0.684 nan 8.290 nan 0.000 0.504 147 D N -0.301 120.019 120.400 -0.134 0.000 2.144 147 D HA -0.090 4.550 4.640 0.001 0.000 0.200 147 D C 2.242 178.421 176.300 -0.201 0.000 0.978 147 D CA 0.905 54.810 54.000 -0.159 0.000 0.833 147 D CB 0.173 40.911 40.800 -0.103 0.000 0.961 147 D HN 0.397 nan 8.370 nan 0.000 0.470 148 K N 0.715 121.010 120.400 -0.175 0.000 1.991 148 K HA -0.113 4.208 4.320 0.001 0.000 0.212 148 K C 2.223 178.515 176.600 -0.513 0.000 1.049 148 K CA 0.770 56.888 56.287 -0.282 0.000 0.932 148 K CB -0.571 31.863 32.500 -0.109 0.000 0.717 148 K HN -0.027 nan 8.250 nan 0.000 0.441 149 V N 2.152 121.840 119.914 -0.377 0.000 2.515 149 V HA -0.202 3.919 4.120 0.001 0.000 0.250 149 V C 1.886 177.727 176.094 -0.422 0.000 1.058 149 V CA 1.655 63.725 62.300 -0.384 0.000 1.064 149 V CB -0.257 31.489 31.823 -0.129 0.000 0.675 149 V HN 0.292 nan 8.190 nan 0.000 0.461 150 K N -0.386 119.733 120.400 -0.468 0.000 2.148 150 K HA -0.079 4.241 4.320 0.001 0.000 0.204 150 K C 2.296 178.687 176.600 -0.348 0.000 1.050 150 K CA 1.472 57.426 56.287 -0.554 0.000 0.942 150 K CB -0.252 31.875 32.500 -0.621 0.000 0.724 150 K HN 0.437 nan 8.250 nan 0.000 0.446 151 S N 1.184 116.703 115.700 -0.301 0.000 2.382 151 S HA -0.116 4.354 4.470 0.001 0.000 0.228 151 S C 2.118 176.587 174.600 -0.219 0.000 1.027 151 S CA 1.166 59.231 58.200 -0.224 0.000 0.991 151 S CB -0.121 62.958 63.200 -0.202 0.000 0.823 151 S HN 0.418 nan 8.310 nan 0.000 0.469 152 A N 1.156 123.791 122.820 -0.309 0.000 1.930 152 A HA -0.019 4.302 4.320 0.001 0.000 0.217 152 A C 2.298 179.801 177.584 -0.137 0.000 1.175 152 A CA 1.268 53.167 52.037 -0.229 0.000 0.627 152 A CB -0.854 17.961 19.000 -0.308 0.000 0.815 152 A HN 0.331 nan 8.150 nan 0.000 0.443 153 V N -0.234 119.574 119.914 -0.177 0.000 2.252 153 V HA -0.270 3.850 4.120 0.001 0.000 0.249 153 V C 2.839 178.887 176.094 -0.077 0.000 1.056 153 V CA 2.473 64.695 62.300 -0.129 0.000 1.022 153 V CB -0.982 30.714 31.823 -0.211 0.000 0.641 153 V HN 0.678 nan 8.190 nan 0.000 0.445 154 S N -0.115 115.532 115.700 -0.089 0.000 2.356 154 S HA -0.200 4.270 4.470 0.001 0.000 0.223 154 S C 2.105 176.678 174.600 -0.045 0.000 1.032 154 S CA 1.633 59.802 58.200 -0.053 0.000 1.005 154 S CB -0.428 62.736 63.200 -0.061 0.000 0.867 154 S HN 0.635 nan 8.310 nan 0.000 0.449 155 A N 0.839 123.625 122.820 -0.057 0.000 2.076 155 A HA 0.219 4.539 4.320 0.001 0.000 0.220 155 A C 2.177 179.748 177.584 -0.022 0.000 1.160 155 A CA 1.636 53.651 52.037 -0.036 0.000 0.653 155 A CB -0.975 18.003 19.000 -0.037 0.000 0.801 155 A HN 0.789 nan 8.150 nan 0.000 0.455 156 A N -1.679 121.123 122.820 -0.030 0.000 2.238 156 A HA 0.343 4.663 4.320 0.001 0.000 0.208 156 A C 1.079 178.642 177.584 -0.035 0.000 1.177 156 A CA 1.135 53.156 52.037 -0.026 0.000 0.804 156 A CB -0.847 18.122 19.000 -0.052 0.000 0.823 156 A HN 0.867 nan 8.150 nan 0.000 0.482 157 T N -0.675 113.863 114.554 -0.026 0.000 4.131 157 T HA -0.146 4.205 4.350 0.001 0.000 0.347 157 T C -0.129 174.557 174.700 -0.023 0.000 0.755 157 T CA 1.165 63.255 62.100 -0.016 0.000 1.936 157 T CB -2.207 66.658 68.868 -0.005 0.000 1.861 157 T HN 0.437 nan 8.240 nan 0.000 0.863 158 L N 0.016 121.225 121.223 -0.024 0.000 2.323 158 L HA 0.642 4.982 4.340 0.001 0.000 0.265 158 L C 0.209 177.124 176.870 0.074 0.000 1.012 158 L CA -1.139 53.706 54.840 0.009 0.000 0.820 158 L CB 1.504 43.559 42.059 -0.008 0.000 1.334 158 L HN -0.025 nan 8.230 nan 0.000 0.427 159 E N 1.031 121.302 120.200 0.118 0.000 2.113 159 E HA 0.108 4.458 4.350 0.001 0.000 0.273 159 E C 0.216 176.965 176.600 0.247 0.000 0.924 159 E CA -0.349 56.130 56.400 0.131 0.000 0.764 159 E CB 1.426 31.171 29.700 0.075 0.000 1.104 159 E HN 0.420 nan 8.360 nan 0.000 0.406 160 F N 3.278 123.248 119.950 0.034 0.000 2.202 160 F HA -0.250 4.278 4.527 0.000 0.000 0.301 160 F C 2.101 177.960 175.800 0.099 0.000 1.082 160 F CA 1.878 59.856 58.000 -0.037 0.000 1.313 160 F CB 0.026 38.906 39.000 -0.200 0.000 1.024 160 F HN 0.396 nan 8.300 nan 0.000 0.495 161 S N -0.700 115.011 115.700 0.017 0.000 2.469 161 S HA -0.146 4.325 4.470 0.001 0.000 0.238 161 S C 1.750 176.293 174.600 -0.095 0.000 0.998 161 S CA 0.712 58.870 58.200 -0.070 0.000 0.957 161 S CB -0.449 62.752 63.200 0.002 0.000 0.764 161 S HN 0.316 nan 8.310 nan 0.000 0.514 162 K N 0.417 120.800 120.400 -0.027 0.000 2.400 162 K HA 0.270 4.590 4.320 0.001 0.000 0.194 162 K C -0.225 176.287 176.600 -0.147 0.000 1.033 162 K CA -0.119 56.126 56.287 -0.071 0.000 1.021 162 K CB -0.392 32.074 32.500 -0.056 0.000 0.808 162 K HN 0.416 nan 8.250 nan 0.000 0.505 163 F N 1.751 121.467 119.950 -0.389 0.000 2.529 163 F HA 0.049 4.576 4.527 0.001 0.000 0.365 163 F C 1.087 176.595 175.800 -0.487 0.000 1.102 163 F CA -0.527 57.207 58.000 -0.443 0.000 1.271 163 F CB 0.300 38.956 39.000 -0.573 0.000 1.120 163 F HN -0.184 nan 8.300 nan 0.000 0.579 164 I N 2.534 122.816 120.570 -0.480 0.000 2.365 164 I HA 0.096 4.266 4.170 0.001 0.000 0.291 164 I C 0.440 176.321 176.117 -0.393 0.000 1.004 164 I CA -0.225 60.763 61.300 -0.519 0.000 1.311 164 I CB 0.916 38.449 38.000 -0.779 0.000 1.401 164 I HN 0.433 nan 8.210 nan 0.000 0.491 165 S N 3.618 119.227 115.700 -0.151 0.000 2.584 165 S HA 0.280 4.750 4.470 0.001 0.000 0.273 165 S C 1.181 175.851 174.600 0.116 0.000 1.311 165 S CA -0.169 58.037 58.200 0.010 0.000 1.034 165 S CB 0.724 63.939 63.200 0.025 0.000 0.939 165 S HN 0.778 nan 8.310 nan 0.000 0.513 166 T N 1.229 115.907 114.554 0.205 0.000 3.022 166 T HA 0.116 4.466 4.350 0.001 0.000 0.250 166 T C 1.504 176.299 174.700 0.159 0.000 1.060 166 T CA 0.187 62.428 62.100 0.236 0.000 1.013 166 T CB -0.179 68.864 68.868 0.291 0.000 0.982 166 T HN 0.782 nan 8.240 nan 0.000 0.508 167 K N 1.753 122.232 120.400 0.131 0.000 2.209 167 K HA -0.064 4.257 4.320 0.001 0.000 0.204 167 K C 1.767 178.410 176.600 0.072 0.000 1.048 167 K CA 1.359 57.705 56.287 0.099 0.000 0.940 167 K CB -0.272 32.280 32.500 0.085 0.000 0.729 167 K HN 0.343 nan 8.250 nan 0.000 0.451 168 E N 0.490 120.729 120.200 0.066 0.000 2.482 168 E HA -0.026 4.325 4.350 0.001 0.000 0.196 168 E C 0.520 177.148 176.600 0.046 0.000 1.047 168 E CA 0.147 56.576 56.400 0.047 0.000 0.869 168 E CB 0.092 29.815 29.700 0.039 0.000 0.836 168 E HN 0.430 nan 8.360 nan 0.000 0.520 169 N N 0.612 119.349 118.700 0.061 0.000 2.398 169 N HA -0.016 4.724 4.740 0.001 0.000 0.188 169 N C -0.271 175.259 175.510 0.034 0.000 1.122 169 N CA 0.134 53.213 53.050 0.049 0.000 0.866 169 N CB 0.171 38.695 38.487 0.062 0.000 0.970 169 N HN 0.068 nan 8.380 nan 0.000 0.462 170 N N -0.923 117.793 118.700 0.026 0.000 2.747 170 N HA -0.176 4.564 4.740 0.001 0.000 0.249 170 N C -1.098 174.391 175.510 -0.035 0.000 1.107 170 N CA 0.393 53.444 53.050 0.003 0.000 0.707 170 N CB -1.692 36.799 38.487 0.007 0.000 1.054 170 N HN 0.241 nan 8.380 nan 0.000 0.555 171 c N 0.483 119.047 118.600 -0.061 0.000 2.634 171 c HA 0.544 5.115 4.570 0.001 0.000 0.418 171 c C 1.307 175.142 174.090 -0.424 0.000 1.373 171 c CA -0.378 55.798 56.329 -0.255 0.000 1.756 171 c CB -0.640 41.708 42.510 -0.270 0.000 2.589 171 c HN 0.505 nan 8.230 nan 0.000 0.602 172 A N 2.942 125.420 122.820 -0.569 0.000 2.374 172 A HA 0.853 5.173 4.320 0.001 0.000 0.317 172 A C -1.308 175.882 177.584 -0.655 0.000 1.094 172 A CA -0.451 51.306 52.037 -0.466 0.000 0.765 172 A CB 0.724 19.573 19.000 -0.252 0.000 1.268 172 A HN 0.803 nan 8.150 nan 0.000 0.438 173 Y N 0.148 120.388 120.300 -0.100 0.000 2.446 173 Y HA 0.401 4.951 4.550 0.001 0.000 0.345 173 Y C -0.035 175.755 175.900 -0.183 0.000 0.984 173 Y CA -0.871 57.128 58.100 -0.167 0.000 1.058 173 Y CB 1.841 40.349 38.460 0.080 0.000 1.220 173 Y HN 0.638 nan 8.280 nan 0.000 0.455 174 D N 2.127 122.432 120.400 -0.159 0.000 2.517 174 D HA 0.053 4.694 4.640 0.001 0.000 0.220 174 D C 0.250 176.538 176.300 -0.020 0.000 1.158 174 D CA -0.025 53.929 54.000 -0.076 0.000 0.992 174 D CB -0.154 40.596 40.800 -0.083 0.000 1.058 174 D HN 0.696 nan 8.370 nan 0.000 0.516 175 N N 1.954 120.673 118.700 0.032 0.000 2.309 175 N HA -0.155 4.585 4.740 0.001 0.000 0.182 175 N C 0.981 176.478 175.510 -0.021 0.000 1.018 175 N CA 0.675 53.733 53.050 0.013 0.000 0.876 175 N CB 0.037 38.550 38.487 0.042 0.000 0.972 175 N HN 0.319 nan 8.380 nan 0.000 0.434 176 D N 0.657 121.043 120.400 -0.024 0.000 2.104 176 D HA -0.091 4.550 4.640 0.001 0.000 0.194 176 D C 1.578 177.849 176.300 -0.049 0.000 0.994 176 D CA 1.201 55.179 54.000 -0.036 0.000 0.830 176 D CB -0.240 40.538 40.800 -0.036 0.000 0.959 176 D HN 0.250 nan 8.370 nan 0.000 0.452 177 S N 0.728 116.387 115.700 -0.068 0.000 2.383 177 S HA -0.058 4.413 4.470 0.001 0.000 0.227 177 S C 2.258 176.814 174.600 -0.072 0.000 1.026 177 S CA 0.319 58.448 58.200 -0.119 0.000 0.981 177 S CB -0.197 62.855 63.200 -0.247 0.000 0.818 177 S HN 0.232 nan 8.310 nan 0.000 0.472 178 L N 1.132 122.357 121.223 0.004 0.000 2.042 178 L HA -0.181 4.160 4.340 0.001 0.000 0.210 178 L C 2.430 179.307 176.870 0.012 0.000 1.076 178 L CA 1.371 56.244 54.840 0.054 0.000 0.749 178 L CB -0.405 41.680 42.059 0.044 0.000 0.893 178 L HN 0.288 nan 8.230 nan 0.000 0.432 179 K N -0.373 120.015 120.400 -0.021 0.000 2.097 179 K HA -0.124 4.197 4.320 0.001 0.000 0.205 179 K C 2.260 178.854 176.600 -0.011 0.000 1.050 179 K CA 1.652 57.925 56.287 -0.024 0.000 0.938 179 K CB -0.128 32.347 32.500 -0.041 0.000 0.718 179 K HN 0.376 nan 8.250 nan 0.000 0.442 180 S N 1.238 116.925 115.700 -0.021 0.000 2.428 180 S HA -0.033 4.437 4.470 0.001 0.000 0.230 180 S C 1.974 176.570 174.600 -0.006 0.000 1.014 180 S CA 0.556 58.746 58.200 -0.018 0.000 0.957 180 S CB -0.460 62.720 63.200 -0.033 0.000 0.784 180 S HN 0.164 nan 8.310 nan 0.000 0.499 181 L N 0.865 122.086 121.223 -0.003 0.000 2.265 181 L HA -0.004 4.336 4.340 0.001 0.000 0.215 181 L C 2.325 179.228 176.870 0.056 0.000 1.117 181 L CA 0.790 55.645 54.840 0.026 0.000 0.782 181 L CB -0.667 41.422 42.059 0.050 0.000 0.914 181 L HN 0.335 nan 8.230 nan 0.000 0.441 182 L N -0.274 120.981 121.223 0.053 0.000 2.187 182 L HA -0.197 4.144 4.340 0.001 0.000 0.213 182 L C 2.444 179.349 176.870 0.059 0.000 1.100 182 L CA 1.794 56.675 54.840 0.069 0.000 0.765 182 L CB -0.744 41.352 42.059 0.061 0.000 0.904 182 L HN 0.470 nan 8.230 nan 0.000 0.437 183 T N -4.269 110.309 114.554 0.041 0.000 3.107 183 T HA 0.104 4.454 4.350 0.001 0.000 0.249 183 T C 0.812 175.533 174.700 0.036 0.000 1.096 183 T CA -0.315 61.806 62.100 0.034 0.000 1.012 183 T CB 0.178 69.058 68.868 0.021 0.000 0.977 183 T HN -0.039 nan 8.240 nan 0.000 0.527 184 K N 0.000 120.427 120.400 0.045 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.314 56.287 0.045 0.000 0.838 184 K CB 0.000 32.526 32.500 0.043 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543