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 1ahr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDXX SEEEIREAFR VFDKDGNGFI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVTMMTSK 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N 3.124 123.531 120.400 0.011 0.000 2.518 2 D HA -0.119 4.521 4.640 -0.000 0.000 0.270 2 D C 0.974 177.299 176.300 0.041 0.000 1.338 2 D CA 0.692 54.716 54.000 0.039 0.000 0.983 2 D CB 0.725 41.554 40.800 0.049 0.000 1.126 2 D HN 0.811 nan 8.370 nan 0.000 0.543 3 Q N 3.310 123.134 119.800 0.041 0.000 2.163 3 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 3 Q C 0.812 176.832 176.000 0.033 0.000 0.954 3 Q CA -0.168 55.654 55.803 0.031 0.000 0.851 3 Q CB -0.229 28.524 28.738 0.026 0.000 0.928 3 Q HN 0.580 nan 8.270 nan 0.000 0.459 4 L N 3.435 124.684 121.223 0.043 0.000 4.617 4 L HA -0.246 4.094 4.340 -0.000 0.000 0.574 4 L C 0.593 177.463 176.870 0.000 0.000 1.063 4 L CA 0.562 55.416 54.840 0.024 0.000 0.474 4 L CB -1.204 40.883 42.059 0.046 0.000 0.441 4 L HN 0.515 nan 8.230 nan 0.000 1.147 5 T N -0.668 113.871 114.554 -0.024 0.000 2.652 5 T HA 0.065 4.415 4.350 -0.000 0.000 0.319 5 T C 0.940 175.616 174.700 -0.039 0.000 1.029 5 T CA -0.073 62.010 62.100 -0.027 0.000 0.990 5 T CB 0.643 69.491 68.868 -0.033 0.000 1.098 5 T HN 0.681 nan 8.240 nan 0.000 0.520 6 E N -0.272 119.908 120.200 -0.033 0.000 2.358 6 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 6 E C 2.028 178.594 176.600 -0.055 0.000 1.010 6 E CA 0.616 56.997 56.400 -0.032 0.000 0.856 6 E CB 0.072 29.760 29.700 -0.020 0.000 0.795 6 E HN 0.846 nan 8.360 nan 0.000 0.504 7 E N 1.491 121.648 120.200 -0.071 0.000 2.060 7 E HA -0.166 4.184 4.350 -0.000 0.000 0.189 7 E C 2.161 178.667 176.600 -0.156 0.000 0.974 7 E CA 0.907 57.256 56.400 -0.085 0.000 0.808 7 E CB 0.067 29.730 29.700 -0.063 0.000 0.768 7 E HN 0.160 nan 8.360 nan 0.000 0.453 8 Q N 0.335 119.991 119.800 -0.241 0.000 2.364 8 Q HA -0.107 4.233 4.340 -0.000 0.000 0.207 8 Q C 1.731 177.223 176.000 -0.846 0.000 0.970 8 Q CA 0.774 56.272 55.803 -0.509 0.000 0.888 8 Q CB 0.017 28.448 28.738 -0.512 0.000 0.951 8 Q HN 0.355 nan 8.270 nan 0.000 0.469 9 I N 1.166 121.485 120.570 -0.417 0.000 2.876 9 I HA 0.014 4.184 4.170 -0.000 0.000 0.264 9 I C 2.249 178.361 176.117 -0.008 0.000 1.204 9 I CA 0.757 61.964 61.300 -0.155 0.000 1.485 9 I CB -1.213 36.808 38.000 0.034 0.000 1.103 9 I HN 0.203 nan 8.210 nan 0.000 0.446 10 A N 0.558 123.339 122.820 -0.065 0.000 1.968 10 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 10 A C 2.244 179.840 177.584 0.020 0.000 1.169 10 A CA 1.134 53.160 52.037 -0.019 0.000 0.638 10 A CB -0.275 18.705 19.000 -0.033 0.000 0.812 10 A HN 0.321 nan 8.150 nan 0.000 0.446 11 E N -0.790 119.394 120.200 -0.026 0.000 2.051 11 E HA -0.037 4.313 4.350 -0.000 0.000 0.189 11 E C 1.564 178.348 176.600 0.307 0.000 0.979 11 E CA 1.085 57.527 56.400 0.069 0.000 0.803 11 E CB -0.239 29.455 29.700 -0.010 0.000 0.761 11 E HN 0.550 nan 8.360 nan 0.000 0.451 12 F N 1.073 121.178 119.950 0.260 0.000 2.171 12 F HA -0.081 4.446 4.527 0.000 0.000 0.300 12 F C 2.160 178.310 175.800 0.584 0.000 1.090 12 F CA 1.018 59.284 58.000 0.443 0.000 1.293 12 F CB -0.640 38.609 39.000 0.415 0.000 1.013 12 F HN -0.051 nan 8.300 nan 0.000 0.486 13 K N 0.168 120.891 120.400 0.537 0.000 2.167 13 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 13 K C 2.035 178.771 176.600 0.226 0.000 1.052 13 K CA 0.862 57.299 56.287 0.250 0.000 0.956 13 K CB 0.036 32.469 32.500 -0.111 0.000 0.735 13 K HN 0.040 nan 8.250 nan 0.000 0.451 14 E N 0.435 120.761 120.200 0.210 0.000 2.047 14 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 14 E C 1.666 178.381 176.600 0.190 0.000 0.987 14 E CA 1.550 58.040 56.400 0.149 0.000 0.799 14 E CB -0.317 29.451 29.700 0.113 0.000 0.752 14 E HN 0.285 nan 8.360 nan 0.000 0.449 15 A N -0.014 122.991 122.820 0.307 0.000 1.958 15 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 15 A C 2.244 179.991 177.584 0.273 0.000 1.178 15 A CA 1.735 53.987 52.037 0.359 0.000 0.642 15 A CB -1.038 18.333 19.000 0.618 0.000 0.816 15 A HN 0.504 nan 8.150 nan 0.000 0.453 16 F N 0.316 120.250 119.950 -0.027 0.000 2.128 16 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 16 F C 2.735 178.481 175.800 -0.089 0.000 1.100 16 F CA 1.689 59.464 58.000 -0.376 0.000 1.260 16 F CB -0.361 38.449 39.000 -0.317 0.000 1.009 16 F HN 0.228 nan 8.300 nan 0.000 0.476 17 S N 0.367 116.157 115.700 0.151 0.000 2.399 17 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 17 S C 2.079 176.647 174.600 -0.054 0.000 1.022 17 S CA 1.428 59.663 58.200 0.058 0.000 0.983 17 S CB -0.585 62.662 63.200 0.078 0.000 0.803 17 S HN 0.462 nan 8.310 nan 0.000 0.480 18 L N -0.500 120.678 121.223 -0.075 0.000 2.201 18 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 18 L C 2.000 178.720 176.870 -0.250 0.000 1.105 18 L CA 0.924 55.668 54.840 -0.161 0.000 0.775 18 L CB -0.428 41.517 42.059 -0.190 0.000 0.913 18 L HN 0.333 nan 8.230 nan 0.000 0.440 19 F N -0.193 119.608 119.950 -0.247 0.000 2.219 19 F HA -0.075 4.452 4.527 -0.000 0.000 0.294 19 F C 1.349 176.959 175.800 -0.315 0.000 1.086 19 F CA 0.513 58.340 58.000 -0.289 0.000 1.330 19 F CB -0.097 38.654 39.000 -0.416 0.000 1.047 19 F HN -0.035 nan 8.300 nan 0.000 0.495 20 D N 0.831 121.086 120.400 -0.241 0.000 2.508 20 D HA 0.032 4.672 4.640 -0.000 0.000 0.224 20 D C 1.087 177.332 176.300 -0.092 0.000 1.171 20 D CA 0.170 54.044 54.000 -0.211 0.000 1.006 20 D CB 0.237 40.858 40.800 -0.299 0.000 1.073 20 D HN -0.021 nan 8.370 nan 0.000 0.513 21 K N 1.926 122.288 120.400 -0.064 0.000 2.026 21 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 21 K C 1.046 177.631 176.600 -0.025 0.000 1.048 21 K CA 1.152 57.413 56.287 -0.044 0.000 0.929 21 K CB -0.150 32.327 32.500 -0.038 0.000 0.713 21 K HN 0.487 nan 8.250 nan 0.000 0.439 22 D N -0.442 119.948 120.400 -0.017 0.000 2.340 22 D HA 0.042 4.681 4.640 -0.000 0.000 0.220 22 D C 0.903 177.206 176.300 0.005 0.000 1.039 22 D CA 0.554 54.551 54.000 -0.005 0.000 0.866 22 D CB -0.326 40.473 40.800 -0.002 0.000 0.913 22 D HN 0.257 nan 8.370 nan 0.000 0.523 23 G N 2.118 110.924 108.800 0.009 0.000 2.305 23 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.287 23 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.287 23 G C 0.374 175.303 174.900 0.048 0.000 1.036 23 G CA 0.540 45.660 45.100 0.033 0.000 0.887 23 G HN 0.562 nan 8.290 nan 0.000 0.505 24 D N -0.955 119.477 120.400 0.053 0.000 2.328 24 D HA 0.344 4.984 4.640 -0.000 0.000 0.221 24 D C 1.733 178.090 176.300 0.095 0.000 1.072 24 D CA 0.370 54.404 54.000 0.057 0.000 0.850 24 D CB -0.441 40.384 40.800 0.042 0.000 0.922 24 D HN 1.509 nan 8.370 nan 0.000 0.516 25 G N 0.207 109.099 108.800 0.153 0.000 2.157 25 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.248 25 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.248 25 G C 0.337 175.456 174.900 0.365 0.000 0.979 25 G CA 0.574 45.831 45.100 0.260 0.000 0.650 25 G HN 0.907 nan 8.290 nan 0.000 0.529 26 T N -1.726 112.969 114.554 0.234 0.000 2.909 26 T HA 0.737 5.087 4.350 -0.000 0.000 0.299 26 T C -0.427 174.293 174.700 0.032 0.000 1.073 26 T CA -0.888 61.332 62.100 0.200 0.000 0.999 26 T CB 2.467 71.409 68.868 0.123 0.000 1.098 26 T HN 0.599 nan 8.240 nan 0.000 0.477 27 I N 3.292 123.842 120.570 -0.033 0.000 2.339 27 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 27 I C 1.009 177.098 176.117 -0.046 0.000 0.994 27 I CA -0.684 60.542 61.300 -0.122 0.000 1.191 27 I CB 1.792 39.633 38.000 -0.264 0.000 1.343 27 I HN 0.950 nan 8.210 nan 0.000 0.458 28 T N 0.006 114.543 114.554 -0.028 0.000 2.912 28 T HA 0.235 4.584 4.350 -0.000 0.000 0.280 28 T C 1.331 176.027 174.700 -0.007 0.000 0.989 28 T CA -0.175 61.920 62.100 -0.009 0.000 0.995 28 T CB 1.439 70.307 68.868 -0.001 0.000 1.077 28 T HN 0.696 nan 8.240 nan 0.000 0.531 29 T N -0.912 113.641 114.554 -0.001 0.000 2.746 29 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 29 T C 1.796 176.504 174.700 0.012 0.000 1.039 29 T CA 1.292 63.395 62.100 0.004 0.000 1.142 29 T CB -0.486 68.385 68.868 0.004 0.000 0.866 29 T HN 0.730 nan 8.240 nan 0.000 0.444 30 K N 1.295 121.700 120.400 0.009 0.000 2.103 30 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 30 K C 2.346 178.955 176.600 0.015 0.000 1.048 30 K CA 1.564 57.858 56.287 0.010 0.000 0.930 30 K CB -0.115 32.389 32.500 0.006 0.000 0.716 30 K HN 0.509 nan 8.250 nan 0.000 0.444 31 E N 0.224 120.432 120.200 0.014 0.000 2.152 31 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 31 E C 1.914 178.557 176.600 0.072 0.000 0.983 31 E CA 0.615 57.029 56.400 0.023 0.000 0.818 31 E CB 0.025 29.727 29.700 0.004 0.000 0.758 31 E HN 0.191 nan 8.360 nan 0.000 0.467 32 L N 0.540 121.809 121.223 0.075 0.000 2.027 32 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 32 L C 2.169 179.110 176.870 0.119 0.000 1.074 32 L CA 2.092 57.017 54.840 0.142 0.000 0.745 32 L CB -0.888 41.204 42.059 0.055 0.000 0.898 32 L HN 0.072 nan 8.230 nan 0.000 0.433 33 G N -1.744 107.093 108.800 0.063 0.000 2.440 33 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 33 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 33 G C 1.446 176.366 174.900 0.033 0.000 1.154 33 G CA 1.258 46.384 45.100 0.044 0.000 0.767 33 G HN 0.428 nan 8.290 nan 0.000 0.552 34 T N 0.624 115.193 114.554 0.025 0.000 2.684 34 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 34 T C 2.477 177.170 174.700 -0.010 0.000 1.036 34 T CA 1.302 63.404 62.100 0.004 0.000 1.148 34 T CB -0.345 68.520 68.868 -0.005 0.000 0.863 34 T HN 0.049 nan 8.240 nan 0.000 0.436 35 V N 1.326 121.235 119.914 -0.008 0.000 2.295 35 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 35 V C 2.461 178.533 176.094 -0.037 0.000 1.049 35 V CA 1.723 63.978 62.300 -0.074 0.000 1.024 35 V CB -0.467 31.255 31.823 -0.168 0.000 0.648 35 V HN 0.516 nan 8.190 nan 0.000 0.447 36 M N -1.235 118.383 119.600 0.030 0.000 2.229 36 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 36 M C 2.351 178.659 176.300 0.014 0.000 1.063 36 M CA 1.548 56.870 55.300 0.037 0.000 1.114 36 M CB -0.395 32.248 32.600 0.071 0.000 1.387 36 M HN 0.232 nan 8.290 nan 0.000 0.420 37 R N -0.435 120.070 120.500 0.009 0.000 2.075 37 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 37 R C 2.393 178.688 176.300 -0.008 0.000 1.126 37 R CA 1.477 57.578 56.100 0.002 0.000 0.963 37 R CB -0.451 29.849 30.300 0.002 0.000 0.858 37 R HN 0.270 nan 8.270 nan 0.000 0.435 38 S N 1.561 117.249 115.700 -0.019 0.000 2.365 38 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 38 S C 1.627 176.210 174.600 -0.028 0.000 1.039 38 S CA 1.114 59.296 58.200 -0.030 0.000 1.033 38 S CB -0.174 62.996 63.200 -0.051 0.000 0.887 38 S HN 0.273 nan 8.310 nan 0.000 0.447 39 L N 1.014 122.220 121.223 -0.028 0.000 2.682 39 L HA 0.262 4.602 4.340 -0.000 0.000 0.240 39 L C 1.521 178.386 176.870 -0.008 0.000 1.178 39 L CA 0.290 55.117 54.840 -0.021 0.000 0.970 39 L CB -1.357 40.690 42.059 -0.020 0.000 1.179 39 L HN 0.474 nan 8.230 nan 0.000 0.435 40 G N -0.778 108.018 108.800 -0.007 0.000 2.148 40 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 40 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 40 G C 0.326 175.228 174.900 0.004 0.000 0.981 40 G CA -0.078 45.020 45.100 -0.002 0.000 0.670 40 G HN 0.394 nan 8.290 nan 0.000 0.528 41 Q N 0.041 119.846 119.800 0.007 0.000 2.256 41 Q HA 0.451 4.791 4.340 -0.000 0.000 0.232 41 Q C 0.289 176.296 176.000 0.011 0.000 0.965 41 Q CA -0.422 55.389 55.803 0.013 0.000 0.908 41 Q CB 0.563 29.314 28.738 0.022 0.000 1.209 41 Q HN 0.342 nan 8.270 nan 0.000 0.489 42 N N 1.770 120.478 118.700 0.012 0.000 2.757 42 N HA 0.254 4.994 4.740 -0.000 0.000 0.296 42 N C -2.308 173.209 175.510 0.012 0.000 1.874 42 N CA -0.735 52.321 53.050 0.010 0.000 0.885 42 N CB 1.138 39.630 38.487 0.008 0.000 1.242 42 N HN 0.398 nan 8.380 nan 0.000 0.488 43 P HA 0.317 nan 4.420 nan 0.000 0.281 43 P C 0.139 177.446 177.300 0.012 0.000 1.264 43 P CA -0.146 62.963 63.100 0.015 0.000 0.824 43 P CB 1.135 32.847 31.700 0.021 0.000 1.092 44 T N -2.815 111.745 114.554 0.010 0.000 2.912 44 T HA 0.241 4.591 4.350 -0.000 0.000 0.280 44 T C 1.074 175.779 174.700 0.008 0.000 0.989 44 T CA -0.327 61.777 62.100 0.008 0.000 0.995 44 T CB 1.411 70.283 68.868 0.006 0.000 1.077 44 T HN 0.321 nan 8.240 nan 0.000 0.531 45 E N 0.582 120.786 120.200 0.007 0.000 2.106 45 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 45 E C 2.287 178.891 176.600 0.005 0.000 0.984 45 E CA 1.494 57.898 56.400 0.007 0.000 0.806 45 E CB -0.856 28.847 29.700 0.005 0.000 0.750 45 E HN 0.788 nan 8.360 nan 0.000 0.458 46 A N 0.607 123.430 122.820 0.004 0.000 1.972 46 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 46 A C 1.950 179.536 177.584 0.003 0.000 1.169 46 A CA 1.700 53.739 52.037 0.003 0.000 0.635 46 A CB -0.462 18.540 19.000 0.003 0.000 0.810 46 A HN 0.306 nan 8.150 nan 0.000 0.446 47 E N -0.251 119.952 120.200 0.005 0.000 2.072 47 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 47 E C 1.960 178.563 176.600 0.006 0.000 0.982 47 E CA 0.997 57.400 56.400 0.006 0.000 0.803 47 E CB -0.255 29.451 29.700 0.009 0.000 0.755 47 E HN 0.635 nan 8.360 nan 0.000 0.453 48 L N 0.772 122.000 121.223 0.008 0.000 2.017 48 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 48 L C 2.605 179.476 176.870 0.001 0.000 1.073 48 L CA 1.271 56.116 54.840 0.008 0.000 0.745 48 L CB -0.386 41.680 42.059 0.013 0.000 0.894 48 L HN 0.109 nan 8.230 nan 0.000 0.432 49 Q N -0.156 119.644 119.800 0.001 0.000 2.181 49 Q HA -0.246 4.094 4.340 -0.000 0.000 0.205 49 Q C 1.717 177.715 176.000 -0.004 0.000 0.980 49 Q CA 1.783 57.585 55.803 -0.001 0.000 0.862 49 Q CB -0.023 28.715 28.738 0.000 0.000 0.905 49 Q HN 0.415 nan 8.270 nan 0.000 0.429 50 D N -0.713 119.685 120.400 -0.003 0.000 2.149 50 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 50 D C 1.607 177.900 176.300 -0.010 0.000 0.972 50 D CA 1.020 55.016 54.000 -0.006 0.000 0.835 50 D CB 0.133 40.931 40.800 -0.003 0.000 0.966 50 D HN 0.231 nan 8.370 nan 0.000 0.476 51 M N -0.524 119.070 119.600 -0.011 0.000 2.123 51 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 51 M C 1.781 178.064 176.300 -0.028 0.000 1.069 51 M CA 0.770 56.058 55.300 -0.020 0.000 1.133 51 M CB -0.124 32.465 32.600 -0.017 0.000 1.356 51 M HN 0.001 nan 8.290 nan 0.000 0.415 52 I N 1.455 122.010 120.570 -0.025 0.000 2.335 52 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 52 I C 1.844 177.952 176.117 -0.015 0.000 1.129 52 I CA 1.508 62.795 61.300 -0.023 0.000 1.402 52 I CB -0.740 37.251 38.000 -0.016 0.000 1.069 52 I HN 0.294 nan 8.210 nan 0.000 0.424 53 N N 0.290 118.982 118.700 -0.014 0.000 2.300 53 N HA -0.126 4.614 4.740 -0.000 0.000 0.179 53 N C 1.597 177.098 175.510 -0.016 0.000 1.016 53 N CA 1.012 54.055 53.050 -0.011 0.000 0.876 53 N CB -0.247 38.235 38.487 -0.009 0.000 0.979 53 N HN 0.579 nan 8.380 nan 0.000 0.432 54 E N -0.170 120.017 120.200 -0.021 0.000 2.358 54 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 54 E C 0.832 177.412 176.600 -0.034 0.000 1.010 54 E CA 0.693 57.078 56.400 -0.026 0.000 0.856 54 E CB 0.106 29.789 29.700 -0.028 0.000 0.795 54 E HN 0.059 nan 8.360 nan 0.000 0.504 55 V N 1.160 121.054 119.914 -0.034 0.000 3.621 55 V HA -0.029 4.091 4.120 -0.000 0.000 0.263 55 V C 0.496 176.577 176.094 -0.022 0.000 1.272 55 V CA 0.250 62.526 62.300 -0.041 0.000 1.080 55 V CB 0.456 32.249 31.823 -0.051 0.000 0.816 55 V HN 0.130 nan 8.190 nan 0.000 0.451 56 D N 1.457 121.850 120.400 -0.011 0.000 2.541 56 D HA 0.254 4.894 4.640 -0.000 0.000 0.231 56 D C 1.397 177.694 176.300 -0.005 0.000 1.163 56 D CA 0.611 54.611 54.000 -0.000 0.000 1.077 56 D CB 0.945 41.746 40.800 0.002 0.000 1.110 56 D HN 0.258 nan 8.370 nan 0.000 0.499 57 A N 3.475 126.289 122.820 -0.009 0.000 1.917 57 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 57 A C 1.680 179.261 177.584 -0.005 0.000 1.182 57 A CA 1.824 53.854 52.037 -0.012 0.000 0.633 57 A CB -0.240 18.748 19.000 -0.019 0.000 0.819 57 A HN 0.593 nan 8.150 nan 0.000 0.448 58 D N -1.809 118.592 120.400 0.002 0.000 2.328 58 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 58 D C 1.104 177.408 176.300 0.006 0.000 1.072 58 D CA 0.681 54.684 54.000 0.004 0.000 0.850 58 D CB -0.928 39.877 40.800 0.009 0.000 0.922 58 D HN 0.762 nan 8.370 nan 0.000 0.516 59 G N 2.160 110.963 108.800 0.005 0.000 2.269 59 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.277 59 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.277 59 G C 0.876 175.781 174.900 0.008 0.000 1.008 59 G CA 0.717 45.820 45.100 0.005 0.000 0.774 59 G HN 0.596 nan 8.290 nan 0.000 0.511 60 N N 0.070 118.778 118.700 0.013 0.000 2.461 60 N HA 0.270 5.010 4.740 -0.000 0.000 0.188 60 N C 1.729 177.248 175.510 0.015 0.000 1.134 60 N CA 1.150 54.209 53.050 0.015 0.000 0.878 60 N CB -0.323 38.177 38.487 0.021 0.000 0.972 60 N HN 1.580 nan 8.380 nan 0.000 0.456 61 G N -1.416 107.392 108.800 0.013 0.000 2.175 61 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 61 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 61 G C -0.057 174.851 174.900 0.014 0.000 0.982 61 G CA 0.553 45.659 45.100 0.011 0.000 0.641 61 G HN 0.571 nan 8.290 nan 0.000 0.527 62 T N 0.982 115.550 114.554 0.023 0.000 2.896 62 T HA 0.662 5.012 4.350 -0.000 0.000 0.297 62 T C -0.422 174.308 174.700 0.050 0.000 1.108 62 T CA -0.637 61.481 62.100 0.030 0.000 1.004 62 T CB 1.996 70.885 68.868 0.036 0.000 1.159 62 T HN 0.208 nan 8.240 nan 0.000 0.499 63 I N 3.581 124.189 120.570 0.063 0.000 2.331 63 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 63 I C 0.049 176.310 176.117 0.241 0.000 0.998 63 I CA -0.811 60.562 61.300 0.120 0.000 1.267 63 I CB 0.906 38.972 38.000 0.109 0.000 1.386 63 I HN 0.751 nan 8.210 nan 0.000 0.476 64 D N 4.512 125.056 120.400 0.240 0.000 2.494 64 D HA 0.173 4.813 4.640 -0.000 0.000 0.259 64 D C 0.857 177.306 176.300 0.249 0.000 1.109 64 D CA -0.665 53.512 54.000 0.295 0.000 1.040 64 D CB 0.713 41.609 40.800 0.161 0.000 1.175 64 D HN 0.280 nan 8.370 nan 0.000 0.584 65 F N 0.610 120.426 119.950 -0.224 0.000 2.069 65 F HA 0.006 4.533 4.527 0.000 0.000 0.298 65 F C -1.107 174.640 175.800 -0.088 0.000 1.113 65 F CA 0.997 58.697 58.000 -0.499 0.000 1.214 65 F CB -1.458 37.133 39.000 -0.680 0.000 0.978 65 F HN 0.268 nan 8.300 nan 0.000 0.474 66 P HA -0.215 nan 4.420 nan 0.000 0.215 66 P C 1.410 178.588 177.300 -0.205 0.000 1.163 66 P CA 2.488 65.459 63.100 -0.214 0.000 0.894 66 P CB -0.115 31.553 31.700 -0.053 0.000 0.791 67 E N -1.830 118.321 120.200 -0.082 0.000 2.077 67 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 67 E C 1.870 178.427 176.600 -0.072 0.000 0.989 67 E CA 0.824 57.193 56.400 -0.052 0.000 0.800 67 E CB -0.666 29.046 29.700 0.019 0.000 0.746 67 E HN 0.178 nan 8.360 nan 0.000 0.452 68 F N 1.443 121.307 119.950 -0.143 0.000 2.069 68 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 68 F C 2.112 177.750 175.800 -0.270 0.000 1.113 68 F CA 1.248 59.182 58.000 -0.110 0.000 1.214 68 F CB -0.353 38.747 39.000 0.167 0.000 0.978 68 F HN -0.002 nan 8.300 nan 0.000 0.474 69 L N 0.175 121.090 121.223 -0.513 0.000 2.017 69 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 69 L C 2.301 178.918 176.870 -0.423 0.000 1.073 69 L CA 2.571 57.063 54.840 -0.581 0.000 0.745 69 L CB -1.298 40.330 42.059 -0.717 0.000 0.894 69 L HN 0.245 nan 8.230 nan 0.000 0.432 70 T N 0.186 114.554 114.554 -0.311 0.000 2.624 70 T HA -0.320 4.030 4.350 -0.000 0.000 0.268 70 T C 1.892 176.446 174.700 -0.243 0.000 1.041 70 T CA 2.157 64.129 62.100 -0.213 0.000 1.159 70 T CB -0.456 68.320 68.868 -0.153 0.000 0.863 70 T HN 0.420 nan 8.240 nan 0.000 0.434 71 M N 0.263 119.683 119.600 -0.300 0.000 2.175 71 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 71 M C 1.970 178.030 176.300 -0.400 0.000 1.063 71 M CA 1.694 56.810 55.300 -0.306 0.000 1.119 71 M CB -0.587 31.839 32.600 -0.290 0.000 1.377 71 M HN 0.168 nan 8.290 nan 0.000 0.415 72 M N 0.182 119.403 119.600 -0.631 0.000 2.254 72 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 72 M C 2.317 178.248 176.300 -0.616 0.000 1.066 72 M CA 1.545 56.383 55.300 -0.771 0.000 1.123 72 M CB -1.515 30.320 32.600 -1.275 0.000 1.388 72 M HN 0.434 nan 8.290 nan 0.000 0.425 73 A N -0.096 122.452 122.820 -0.453 0.000 1.968 73 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 73 A C 2.348 179.872 177.584 -0.100 0.000 1.169 73 A CA 1.238 53.179 52.037 -0.160 0.000 0.638 73 A CB -0.588 18.397 19.000 -0.025 0.000 0.812 73 A HN 0.441 nan 8.150 nan 0.000 0.446 74 R N -0.167 120.252 120.500 -0.135 0.000 2.073 74 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 74 R C 1.863 178.116 176.300 -0.078 0.000 1.134 74 R CA 1.594 57.641 56.100 -0.089 0.000 0.952 74 R CB -0.250 29.989 30.300 -0.102 0.000 0.850 74 R HN 0.261 nan 8.270 nan 0.000 0.433 75 K N 0.838 121.166 120.400 -0.119 0.000 1.969 75 K HA -0.213 4.107 4.320 -0.000 0.000 0.216 75 K C 2.069 178.641 176.600 -0.046 0.000 1.048 75 K CA 1.640 57.873 56.287 -0.090 0.000 0.948 75 K CB -0.720 31.701 32.500 -0.131 0.000 0.726 75 K HN 0.303 nan 8.250 nan 0.000 0.442 76 M N 1.250 120.820 119.600 -0.050 0.000 2.143 76 M HA -0.264 4.216 4.480 -0.000 0.000 0.258 76 M C 1.871 178.201 176.300 0.050 0.000 1.071 76 M CA 1.788 57.108 55.300 0.034 0.000 1.088 76 M CB -0.178 32.497 32.600 0.125 0.000 1.360 76 M HN -0.075 nan 8.290 nan 0.000 0.404 77 K N 0.860 121.278 120.400 0.029 0.000 2.116 77 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 77 K C 0.212 176.833 176.600 0.034 0.000 1.052 77 K CA 0.864 57.173 56.287 0.037 0.000 0.952 77 K CB -0.399 32.116 32.500 0.025 0.000 0.729 77 K HN 0.332 nan 8.250 nan 0.000 0.446 82 E N 1.388 121.639 120.200 0.084 0.000 2.153 82 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 82 E C 1.720 178.411 176.600 0.152 0.000 0.988 82 E CA 1.395 57.866 56.400 0.118 0.000 0.811 82 E CB -0.028 29.739 29.700 0.112 0.000 0.746 82 E HN 0.370 nan 8.360 nan 0.000 0.466 83 E N 1.260 121.529 120.200 0.115 0.000 2.072 83 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 83 E C 1.792 178.471 176.600 0.132 0.000 0.982 83 E CA 1.134 57.600 56.400 0.110 0.000 0.803 83 E CB 0.037 29.779 29.700 0.071 0.000 0.755 83 E HN 0.050 nan 8.360 nan 0.000 0.453 84 E N -0.134 120.141 120.200 0.125 0.000 2.208 84 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 84 E C 1.824 178.557 176.600 0.221 0.000 0.988 84 E CA 0.828 57.311 56.400 0.140 0.000 0.828 84 E CB -0.180 29.582 29.700 0.103 0.000 0.763 84 E HN 0.412 nan 8.360 nan 0.000 0.478 85 I N -0.014 120.708 120.570 0.254 0.000 2.439 85 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 85 I C 2.602 179.082 176.117 0.606 0.000 1.139 85 I CA 0.696 62.241 61.300 0.409 0.000 1.438 85 I CB -0.196 37.955 38.000 0.251 0.000 1.085 85 I HN 0.084 nan 8.210 nan 0.000 0.427 86 R N 1.357 122.125 120.500 0.447 0.000 2.073 86 R HA -0.158 4.182 4.340 -0.000 0.000 0.229 86 R C 1.985 178.456 176.300 0.285 0.000 1.120 86 R CA 1.541 57.881 56.100 0.400 0.000 0.967 86 R CB -0.059 30.361 30.300 0.200 0.000 0.862 86 R HN 0.381 nan 8.270 nan 0.000 0.436 87 E N 0.112 120.443 120.200 0.219 0.000 2.106 87 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 87 E C 1.976 178.676 176.600 0.167 0.000 0.984 87 E CA 1.031 57.521 56.400 0.150 0.000 0.806 87 E CB -0.092 29.670 29.700 0.104 0.000 0.750 87 E HN 0.444 nan 8.360 nan 0.000 0.458 88 A N 1.120 124.098 122.820 0.263 0.000 1.908 88 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 88 A C 1.971 179.684 177.584 0.215 0.000 1.181 88 A CA 1.089 53.305 52.037 0.298 0.000 0.627 88 A CB -0.784 18.554 19.000 0.564 0.000 0.818 88 A HN 0.310 nan 8.150 nan 0.000 0.445 89 F N 0.647 120.593 119.950 -0.006 0.000 2.161 89 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 89 F C 2.451 178.200 175.800 -0.085 0.000 1.089 89 F CA 1.768 59.583 58.000 -0.308 0.000 1.282 89 F CB -0.018 38.864 39.000 -0.196 0.000 1.010 89 F HN 0.084 nan 8.300 nan 0.000 0.485 90 R N 0.090 120.665 120.500 0.125 0.000 2.152 90 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 90 R C 2.393 178.646 176.300 -0.079 0.000 1.117 90 R CA 1.521 57.646 56.100 0.042 0.000 0.981 90 R CB -1.348 28.984 30.300 0.053 0.000 0.870 90 R HN 0.477 nan 8.270 nan 0.000 0.451 91 V N -1.636 118.189 119.914 -0.148 0.000 2.453 91 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 91 V C 1.883 177.770 176.094 -0.344 0.000 1.048 91 V CA 1.359 63.495 62.300 -0.274 0.000 1.049 91 V CB -0.650 30.937 31.823 -0.393 0.000 0.672 91 V HN -0.019 nan 8.190 nan 0.000 0.457 92 F N 1.307 121.119 119.950 -0.231 0.000 2.187 92 F HA 0.178 4.705 4.527 0.000 0.000 0.295 92 F C 1.547 177.176 175.800 -0.284 0.000 1.091 92 F CA 1.405 59.253 58.000 -0.252 0.000 1.308 92 F CB -0.447 38.339 39.000 -0.357 0.000 1.030 92 F HN 0.249 nan 8.300 nan 0.000 0.487 93 D N 0.994 121.253 120.400 -0.236 0.000 2.608 93 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 93 D C 0.852 177.108 176.300 -0.075 0.000 1.123 93 D CA 0.160 54.046 54.000 -0.190 0.000 1.030 93 D CB -0.232 40.394 40.800 -0.290 0.000 1.093 93 D HN 0.180 nan 8.370 nan 0.000 0.497 94 K N 0.739 121.101 120.400 -0.063 0.000 2.515 94 K HA -0.077 4.243 4.320 -0.000 0.000 0.196 94 K C 0.450 177.022 176.600 -0.045 0.000 1.038 94 K CA 0.699 56.948 56.287 -0.062 0.000 0.967 94 K CB 0.235 32.677 32.500 -0.097 0.000 0.780 94 K HN 0.370 nan 8.250 nan 0.000 0.483 95 D N -1.040 119.347 120.400 -0.021 0.000 2.431 95 D HA 0.079 4.719 4.640 -0.000 0.000 0.213 95 D C 1.106 177.415 176.300 0.014 0.000 1.130 95 D CA 0.338 54.334 54.000 -0.007 0.000 0.834 95 D CB 0.331 41.130 40.800 -0.002 0.000 0.985 95 D HN 0.150 nan 8.370 nan 0.000 0.504 96 G N 2.326 111.139 108.800 0.022 0.000 2.220 96 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.269 96 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.269 96 G C 1.030 175.960 174.900 0.049 0.000 0.977 96 G CA 0.573 45.694 45.100 0.035 0.000 0.634 96 G HN 0.575 nan 8.290 nan 0.000 0.539 97 N N 1.490 120.234 118.700 0.073 0.000 2.651 97 N HA 0.122 4.862 4.740 -0.000 0.000 0.193 97 N C 1.762 177.284 175.510 0.019 0.000 1.149 97 N CA 1.646 54.751 53.050 0.092 0.000 0.933 97 N CB -0.787 37.810 38.487 0.185 0.000 0.974 97 N HN 1.831 nan 8.380 nan 0.000 0.448 98 G N -0.972 107.850 108.800 0.038 0.000 2.162 98 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 98 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 98 G C -0.353 174.486 174.900 -0.103 0.000 0.976 98 G CA 0.406 45.456 45.100 -0.083 0.000 0.655 98 G HN 0.371 nan 8.290 nan 0.000 0.533 99 F N -0.227 119.882 119.950 0.265 0.000 2.547 99 F HA 0.664 5.191 4.527 -0.000 0.000 0.316 99 F C 0.326 176.182 175.800 0.094 0.000 1.121 99 F CA -1.378 56.755 58.000 0.222 0.000 0.911 99 F CB 1.596 40.666 39.000 0.117 0.000 1.179 99 F HN -0.053 nan 8.300 nan 0.000 0.443 100 I N 3.042 123.743 120.570 0.219 0.000 2.304 100 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 100 I C 0.174 176.324 176.117 0.056 0.000 1.018 100 I CA -0.172 61.122 61.300 -0.011 0.000 1.260 100 I CB 0.923 38.813 38.000 -0.184 0.000 1.390 100 I HN 0.654 nan 8.210 nan 0.000 0.475 101 S N 4.707 120.433 115.700 0.043 0.000 2.745 101 S HA 0.612 5.082 4.470 -0.000 0.000 0.292 101 S C 1.161 175.774 174.600 0.021 0.000 1.133 101 S CA -0.229 57.988 58.200 0.027 0.000 0.998 101 S CB 1.793 65.005 63.200 0.020 0.000 1.087 101 S HN 0.640 nan 8.310 nan 0.000 0.551 102 A N 1.123 123.953 122.820 0.015 0.000 1.883 102 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 102 A C 2.361 179.969 177.584 0.040 0.000 1.186 102 A CA 2.041 54.091 52.037 0.021 0.000 0.624 102 A CB -1.752 17.256 19.000 0.014 0.000 0.822 102 A HN 1.396 nan 8.150 nan 0.000 0.444 103 A N -0.626 122.216 122.820 0.036 0.000 1.972 103 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 103 A C 1.942 179.571 177.584 0.075 0.000 1.169 103 A CA 1.651 53.718 52.037 0.050 0.000 0.635 103 A CB -0.445 18.571 19.000 0.027 0.000 0.810 103 A HN 0.665 nan 8.150 nan 0.000 0.446 104 E N -0.854 119.381 120.200 0.059 0.000 2.015 104 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 104 E C 1.981 178.682 176.600 0.169 0.000 0.991 104 E CA 1.178 57.624 56.400 0.078 0.000 0.802 104 E CB -0.269 29.457 29.700 0.044 0.000 0.759 104 E HN 0.466 nan 8.360 nan 0.000 0.447 105 L N 1.503 122.815 121.223 0.149 0.000 2.012 105 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 105 L C 2.428 179.402 176.870 0.174 0.000 1.073 105 L CA 1.808 56.760 54.840 0.186 0.000 0.748 105 L CB -0.373 41.714 42.059 0.047 0.000 0.891 105 L HN -0.029 nan 8.230 nan 0.000 0.431 106 R N -1.559 119.013 120.500 0.121 0.000 2.088 106 R HA -0.248 4.092 4.340 -0.000 0.000 0.232 106 R C 2.602 178.968 176.300 0.110 0.000 1.136 106 R CA 1.758 57.916 56.100 0.097 0.000 0.926 106 R CB -0.716 29.629 30.300 0.075 0.000 0.837 106 R HN 0.622 nan 8.270 nan 0.000 0.429 107 H N 0.181 119.275 119.070 0.041 0.000 2.321 107 H HA -0.139 4.417 4.556 0.000 0.000 0.295 107 H C 1.810 177.154 175.328 0.026 0.000 1.102 107 H CA 2.406 58.470 56.048 0.027 0.000 1.266 107 H CB -0.160 29.613 29.762 0.018 0.000 1.363 107 H HN 0.165 nan 8.280 nan 0.000 0.492 108 V N 1.384 121.404 119.914 0.177 0.000 2.358 108 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 108 V C 3.007 179.103 176.094 0.004 0.000 1.047 108 V CA 1.644 63.987 62.300 0.072 0.000 1.035 108 V CB -0.575 31.305 31.823 0.094 0.000 0.658 108 V HN 0.332 nan 8.190 nan 0.000 0.452 109 M N -0.005 119.642 119.600 0.079 0.000 2.117 109 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 109 M C 2.315 178.610 176.300 -0.007 0.000 1.065 109 M CA 1.985 57.323 55.300 0.064 0.000 1.114 109 M CB -1.718 30.938 32.600 0.093 0.000 1.361 109 M HN 0.406 nan 8.290 nan 0.000 0.408 110 T N 1.637 116.164 114.554 -0.045 0.000 2.580 110 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 110 T C 1.553 176.188 174.700 -0.107 0.000 1.063 110 T CA 1.570 63.624 62.100 -0.077 0.000 1.170 110 T CB -0.435 68.369 68.868 -0.107 0.000 0.863 110 T HN 0.384 nan 8.240 nan 0.000 0.418 111 N N 1.242 119.829 118.700 -0.189 0.000 2.585 111 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 111 N C 1.199 176.652 175.510 -0.094 0.000 1.102 111 N CA 0.425 53.375 53.050 -0.166 0.000 0.920 111 N CB -0.125 38.215 38.487 -0.245 0.000 0.963 111 N HN 0.211 nan 8.380 nan 0.000 0.447 112 L N -0.104 121.079 121.223 -0.068 0.000 2.607 112 L HA 0.296 4.636 4.340 -0.000 0.000 0.228 112 L C 0.824 177.682 176.870 -0.020 0.000 1.123 112 L CA 0.277 55.094 54.840 -0.039 0.000 0.890 112 L CB -0.442 41.606 42.059 -0.019 0.000 1.103 112 L HN 0.203 nan 8.230 nan 0.000 0.468 113 G N 0.524 109.310 108.800 -0.024 0.000 2.255 113 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 113 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 113 G C 0.036 174.934 174.900 -0.003 0.000 1.083 113 G CA 0.279 45.371 45.100 -0.013 0.000 0.826 113 G HN 0.436 nan 8.290 nan 0.000 0.493 114 E N -0.462 119.736 120.200 -0.002 0.000 2.343 114 E HA 0.416 4.766 4.350 -0.000 0.000 0.288 114 E C -0.488 176.115 176.600 0.005 0.000 0.907 114 E CA -0.814 55.591 56.400 0.008 0.000 0.792 114 E CB 1.019 30.733 29.700 0.023 0.000 1.275 114 E HN 0.216 nan 8.360 nan 0.000 0.402 115 K N 4.139 124.542 120.400 0.005 0.000 2.253 115 K HA 0.472 4.792 4.320 -0.000 0.000 0.277 115 K C -0.723 175.884 176.600 0.010 0.000 1.053 115 K CA -0.241 56.049 56.287 0.004 0.000 0.892 115 K CB 0.903 33.404 32.500 0.001 0.000 1.102 115 K HN 0.315 nan 8.250 nan 0.000 0.469 116 L N 1.719 122.950 121.223 0.014 0.000 2.341 116 L HA 0.481 4.821 4.340 -0.000 0.000 0.267 116 L C 0.433 177.312 176.870 0.015 0.000 1.009 116 L CA -1.015 53.835 54.840 0.017 0.000 0.819 116 L CB 2.141 44.214 42.059 0.024 0.000 1.323 116 L HN 0.641 nan 8.230 nan 0.000 0.425 117 T N -3.779 110.783 114.554 0.013 0.000 2.881 117 T HA 0.140 4.490 4.350 -0.000 0.000 0.278 117 T C 0.614 175.322 174.700 0.013 0.000 0.982 117 T CA -0.465 61.642 62.100 0.012 0.000 0.989 117 T CB 1.559 70.432 68.868 0.009 0.000 1.058 117 T HN 0.727 nan 8.240 nan 0.000 0.529 118 D N 0.478 120.885 120.400 0.012 0.000 2.116 118 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 118 D C 1.751 178.057 176.300 0.010 0.000 0.998 118 D CA 1.848 55.855 54.000 0.012 0.000 0.836 118 D CB -0.053 40.753 40.800 0.010 0.000 0.951 118 D HN 0.770 nan 8.370 nan 0.000 0.449 119 E N 0.299 120.504 120.200 0.008 0.000 2.085 119 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 119 E C 2.115 178.719 176.600 0.006 0.000 0.994 119 E CA 1.157 57.561 56.400 0.006 0.000 0.801 119 E CB -0.149 29.554 29.700 0.005 0.000 0.743 119 E HN 0.460 nan 8.360 nan 0.000 0.453 120 E N 0.083 120.288 120.200 0.008 0.000 2.072 120 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 120 E C 2.081 178.686 176.600 0.009 0.000 0.985 120 E CA 1.141 57.547 56.400 0.009 0.000 0.801 120 E CB 0.047 29.754 29.700 0.011 0.000 0.750 120 E HN 0.057 nan 8.360 nan 0.000 0.452 121 V N 1.812 121.733 119.914 0.012 0.000 2.261 121 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 121 V C 1.617 177.714 176.094 0.006 0.000 1.047 121 V CA 2.041 64.349 62.300 0.013 0.000 1.015 121 V CB -0.506 31.330 31.823 0.021 0.000 0.642 121 V HN 0.205 nan 8.190 nan 0.000 0.446 122 D N -0.420 119.984 120.400 0.006 0.000 2.182 122 D HA -0.156 4.483 4.640 -0.000 0.000 0.201 122 D C 2.271 178.572 176.300 0.001 0.000 0.986 122 D CA 0.957 54.959 54.000 0.003 0.000 0.847 122 D CB -0.214 40.587 40.800 0.003 0.000 0.942 122 D HN 0.355 nan 8.370 nan 0.000 0.467 123 E N -0.177 120.024 120.200 0.002 0.000 2.106 123 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 123 E C 2.168 178.766 176.600 -0.003 0.000 0.984 123 E CA 0.492 56.892 56.400 0.000 0.000 0.806 123 E CB -0.065 29.636 29.700 0.001 0.000 0.750 123 E HN 0.394 nan 8.360 nan 0.000 0.458 124 M N 0.378 119.975 119.600 -0.005 0.000 2.077 124 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 124 M C 2.151 178.442 176.300 -0.014 0.000 1.070 124 M CA 1.137 56.428 55.300 -0.013 0.000 1.125 124 M CB -0.533 32.056 32.600 -0.019 0.000 1.339 124 M HN 0.052 nan 8.290 nan 0.000 0.409 125 I N -1.160 119.404 120.570 -0.010 0.000 3.535 125 I HA 0.003 4.173 4.170 -0.000 0.000 0.307 125 I C 1.476 177.598 176.117 0.008 0.000 1.200 125 I CA 0.727 62.027 61.300 -0.001 0.000 1.193 125 I CB -0.520 37.481 38.000 0.001 0.000 1.003 125 I HN 0.341 nan 8.210 nan 0.000 0.505 126 R N 1.505 122.008 120.500 0.005 0.000 2.591 126 R HA 0.084 4.424 4.340 -0.000 0.000 0.288 126 R C 1.239 177.542 176.300 0.004 0.000 0.947 126 R CA 0.532 56.636 56.100 0.006 0.000 1.085 126 R CB 0.330 30.631 30.300 0.003 0.000 1.618 126 R HN 0.567 nan 8.270 nan 0.000 0.524 127 E N -0.789 119.412 120.200 0.000 0.000 2.479 127 E HA 0.215 4.565 4.350 -0.000 0.000 0.193 127 E C 0.993 177.590 176.600 -0.004 0.000 1.049 127 E CA 0.585 56.982 56.400 -0.004 0.000 0.870 127 E CB 0.989 30.683 29.700 -0.010 0.000 0.944 127 E HN 0.273 nan 8.360 nan 0.000 0.492 128 A N 0.979 123.803 122.820 0.007 0.000 2.074 128 A HA 0.064 4.384 4.320 -0.000 0.000 0.200 128 A C 0.587 178.195 177.584 0.040 0.000 1.335 128 A CA -0.026 52.022 52.037 0.019 0.000 0.922 128 A CB 0.136 19.157 19.000 0.034 0.000 0.972 128 A HN 0.155 nan 8.150 nan 0.000 0.475 129 D N 0.708 121.133 120.400 0.041 0.000 2.349 129 D HA 0.210 4.850 4.640 -0.000 0.000 0.266 129 D C 0.718 177.039 176.300 0.035 0.000 1.293 129 D CA 0.204 54.233 54.000 0.048 0.000 0.926 129 D CB 0.051 40.872 40.800 0.034 0.000 1.090 129 D HN 0.378 nan 8.370 nan 0.000 0.502 130 I N 1.951 122.547 120.570 0.043 0.000 3.419 130 I HA -0.003 4.167 4.170 -0.000 0.000 0.286 130 I C 0.376 176.511 176.117 0.030 0.000 1.268 130 I CA 0.205 61.524 61.300 0.031 0.000 1.414 130 I CB -0.005 38.013 38.000 0.029 0.000 1.074 130 I HN 0.322 nan 8.210 nan 0.000 0.457 131 D N 0.249 120.671 120.400 0.036 0.000 2.963 131 D HA 0.164 4.804 4.640 -0.000 0.000 0.361 131 D C 1.166 177.476 176.300 0.016 0.000 1.317 131 D CA -0.674 53.343 54.000 0.029 0.000 0.832 131 D CB -0.152 40.674 40.800 0.042 0.000 1.135 131 D HN 0.101 nan 8.370 nan 0.000 0.476 132 G N 1.947 110.753 108.800 0.010 0.000 2.467 132 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.334 132 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.334 132 G C 0.589 175.480 174.900 -0.014 0.000 0.855 132 G CA 1.179 46.279 45.100 -0.000 0.000 0.815 132 G HN 0.587 nan 8.290 nan 0.000 0.507 133 D N -1.629 118.757 120.400 -0.024 0.000 2.340 133 D HA 0.304 4.944 4.640 -0.000 0.000 0.220 133 D C 1.755 178.010 176.300 -0.076 0.000 1.039 133 D CA 0.520 54.482 54.000 -0.063 0.000 0.866 133 D CB -0.499 40.239 40.800 -0.104 0.000 0.913 133 D HN 1.111 nan 8.370 nan 0.000 0.523 134 G N -0.332 108.444 108.800 -0.041 0.000 2.143 134 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 134 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 134 G C -0.123 174.759 174.900 -0.030 0.000 0.991 134 G CA 0.248 45.328 45.100 -0.034 0.000 0.689 134 G HN 0.517 nan 8.290 nan 0.000 0.522 135 Q N -1.465 118.323 119.800 -0.021 0.000 2.462 135 Q HA 0.625 4.965 4.340 -0.000 0.000 0.285 135 Q C -1.036 175.040 176.000 0.127 0.000 1.035 135 Q CA -1.071 54.750 55.803 0.029 0.000 0.799 135 Q CB 2.934 31.634 28.738 -0.062 0.000 1.452 135 Q HN 0.260 nan 8.270 nan 0.000 0.404 136 V N 2.572 122.609 119.914 0.205 0.000 2.357 136 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 136 V C -0.411 175.953 176.094 0.450 0.000 1.018 136 V CA -0.798 61.665 62.300 0.272 0.000 0.841 136 V CB 0.747 32.700 31.823 0.217 0.000 0.991 136 V HN 0.786 nan 8.190 nan 0.000 0.437 137 N N 3.003 121.962 118.700 0.431 0.000 2.491 137 N HA 0.204 4.944 4.740 -0.000 0.000 0.279 137 N C 0.820 176.475 175.510 0.242 0.000 1.236 137 N CA -0.788 52.478 53.050 0.361 0.000 0.982 137 N CB 0.498 39.094 38.487 0.181 0.000 1.194 137 N HN 0.421 nan 8.380 nan 0.000 0.582 138 Y N -0.194 119.887 120.300 -0.366 0.000 2.207 138 Y HA -0.184 4.366 4.550 -0.000 0.000 0.287 138 Y C 1.566 177.420 175.900 -0.078 0.000 1.156 138 Y CA 2.006 59.776 58.100 -0.550 0.000 1.182 138 Y CB -0.176 37.798 38.460 -0.810 0.000 0.979 138 Y HN 0.710 nan 8.280 nan 0.000 0.521 139 E N 0.091 120.268 120.200 -0.040 0.000 2.031 139 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 139 E C 2.074 178.650 176.600 -0.038 0.000 0.994 139 E CA 1.823 58.184 56.400 -0.065 0.000 0.800 139 E CB -0.262 29.444 29.700 0.010 0.000 0.752 139 E HN 0.590 nan 8.360 nan 0.000 0.447 140 E N 0.078 120.314 120.200 0.059 0.000 2.051 140 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 140 E C 1.875 178.536 176.600 0.101 0.000 0.991 140 E CA 0.935 57.386 56.400 0.085 0.000 0.799 140 E CB -0.226 29.559 29.700 0.141 0.000 0.748 140 E HN 0.179 nan 8.360 nan 0.000 0.449 141 F N 1.308 121.268 119.950 0.017 0.000 2.069 141 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 141 F C 2.160 177.911 175.800 -0.081 0.000 1.113 141 F CA 1.181 59.205 58.000 0.039 0.000 1.214 141 F CB -0.361 38.809 39.000 0.284 0.000 0.978 141 F HN -0.202 nan 8.300 nan 0.000 0.474 142 V N 0.024 119.833 119.914 -0.175 0.000 2.469 142 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 142 V C 2.196 178.153 176.094 -0.229 0.000 1.064 142 V CA 2.372 64.481 62.300 -0.319 0.000 1.066 142 V CB -1.066 30.489 31.823 -0.448 0.000 0.667 142 V HN 0.502 nan 8.190 nan 0.000 0.461 143 T N -1.171 113.289 114.554 -0.157 0.000 2.857 143 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 143 T C 1.910 176.535 174.700 -0.125 0.000 1.048 143 T CA 0.993 63.028 62.100 -0.108 0.000 1.139 143 T CB -0.176 68.656 68.868 -0.059 0.000 0.874 143 T HN 0.155 nan 8.240 nan 0.000 0.455 144 M N 1.184 120.685 119.600 -0.164 0.000 2.074 144 M HA 0.107 4.587 4.480 -0.000 0.000 0.259 144 M C 0.766 176.931 176.300 -0.225 0.000 1.079 144 M CA 1.279 56.475 55.300 -0.174 0.000 1.119 144 M CB -0.678 31.806 32.600 -0.193 0.000 1.297 144 M HN 0.178 nan 8.290 nan 0.000 0.416 145 M N 2.805 122.171 119.600 -0.389 0.000 3.070 145 M HA 0.082 4.562 4.480 -0.000 0.000 0.275 145 M C -0.245 175.927 176.300 -0.213 0.000 1.510 145 M CA 0.089 55.191 55.300 -0.331 0.000 1.608 145 M CB -2.172 30.129 32.600 -0.499 0.000 1.266 145 M HN 0.154 nan 8.290 nan 0.000 0.514 146 T N -0.110 114.366 114.554 -0.130 0.000 2.853 146 T HA 0.201 4.551 4.350 -0.000 0.000 0.298 146 T C 0.803 175.470 174.700 -0.055 0.000 0.978 146 T CA -0.505 61.548 62.100 -0.078 0.000 1.152 146 T CB 0.237 69.079 68.868 -0.044 0.000 0.914 146 T HN 0.577 nan 8.240 nan 0.000 0.539 147 S N 3.002 118.681 115.700 -0.034 0.000 2.930 147 S HA 0.124 4.594 4.470 -0.000 0.000 0.351 147 S C 0.395 174.997 174.600 0.003 0.000 1.210 147 S CA 0.735 58.933 58.200 -0.004 0.000 0.993 147 S CB -0.307 62.909 63.200 0.026 0.000 0.682 147 S HN 1.047 nan 8.310 nan 0.000 0.484 148 K N 0.000 120.406 120.400 0.009 0.000 2.780 148 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 148 K CA 0.000 56.295 56.287 0.013 0.000 0.838 148 K CB 0.000 32.505 32.500 0.009 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543