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 3ohz_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.316 177.300 0.026 0.000 1.155 2 P CA 0.000 63.115 63.100 0.025 0.000 0.800 2 P CB 0.000 31.712 31.700 0.019 0.000 0.726 3 L N 0.435 121.663 121.223 0.009 0.000 2.577 3 L HA 0.396 4.736 4.340 -0.000 0.000 0.225 3 L C -0.972 175.887 176.870 -0.018 0.000 1.053 3 L CA 0.863 55.706 54.840 0.006 0.000 0.866 3 L CB 0.627 42.683 42.059 -0.005 0.000 1.132 3 L HN 0.025 nan 8.230 nan 0.000 0.486 4 D N 0.086 120.460 120.400 -0.043 0.000 2.936 4 D HA 0.426 5.066 4.640 -0.000 0.000 0.238 4 D C -0.860 175.395 176.300 -0.075 0.000 1.248 4 D CA -0.349 53.595 54.000 -0.094 0.000 0.903 4 D CB 1.603 42.320 40.800 -0.138 0.000 1.544 4 D HN -0.099 nan 8.370 nan 0.000 0.543 5 V N 0.855 120.718 119.914 -0.085 0.000 2.769 5 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 5 V C 1.864 177.909 176.094 -0.082 0.000 1.058 5 V CA -0.503 61.767 62.300 -0.050 0.000 0.952 5 V CB 1.333 33.162 31.823 0.010 0.000 1.019 5 V HN 0.801 nan 8.190 nan 0.000 0.445 6 A N 1.906 124.698 122.820 -0.046 0.000 2.054 6 A HA -0.169 4.151 4.320 -0.000 0.000 0.223 6 A C 1.868 179.426 177.584 -0.044 0.000 1.169 6 A CA 2.050 54.062 52.037 -0.042 0.000 0.655 6 A CB -0.574 18.417 19.000 -0.016 0.000 0.812 6 A HN 0.828 nan 8.150 nan 0.000 0.462 7 L N -0.995 120.205 121.223 -0.040 0.000 1.988 7 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 7 L C 2.640 179.358 176.870 -0.253 0.000 1.071 7 L CA 2.229 57.054 54.840 -0.025 0.000 0.744 7 L CB -0.416 41.719 42.059 0.126 0.000 0.893 7 L HN 0.525 nan 8.230 nan 0.000 0.433 8 K N -0.163 119.894 120.400 -0.571 0.000 2.044 8 K HA -0.298 4.022 4.320 -0.000 0.000 0.210 8 K C 2.284 178.677 176.600 -0.345 0.000 1.049 8 K CA 1.860 57.584 56.287 -0.938 0.000 0.927 8 K CB -0.168 31.768 32.500 -0.940 0.000 0.713 8 K HN 0.142 nan 8.250 nan 0.000 0.443 9 R N 0.882 121.231 120.500 -0.251 0.000 2.097 9 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 9 R C 1.853 178.152 176.300 -0.002 0.000 1.135 9 R CA 2.159 58.173 56.100 -0.143 0.000 0.934 9 R CB -0.093 30.137 30.300 -0.116 0.000 0.846 9 R HN 0.131 nan 8.270 nan 0.000 0.431 10 K N -0.573 119.835 120.400 0.012 0.000 2.585 10 K HA -0.184 4.136 4.320 -0.000 0.000 0.194 10 K C 1.481 178.164 176.600 0.138 0.000 1.037 10 K CA 0.747 57.072 56.287 0.064 0.000 0.964 10 K CB -0.058 32.479 32.500 0.062 0.000 0.787 10 K HN 0.341 nan 8.250 nan 0.000 0.488 11 Y N -0.517 119.815 120.300 0.054 0.000 2.347 11 Y HA -0.127 4.423 4.550 -0.000 0.000 0.294 11 Y C 1.424 177.387 175.900 0.105 0.000 1.117 11 Y CA 1.131 59.290 58.100 0.097 0.000 1.184 11 Y CB 0.074 38.577 38.460 0.071 0.000 1.047 11 Y HN -0.044 nan 8.280 nan 0.000 0.546 12 Y N 1.161 121.356 120.300 -0.176 0.000 2.231 12 Y HA 0.010 4.560 4.550 -0.000 0.000 0.294 12 Y C 0.837 176.632 175.900 -0.174 0.000 1.120 12 Y CA 1.030 58.990 58.100 -0.233 0.000 1.141 12 Y CB -0.572 37.823 38.460 -0.108 0.000 1.022 12 Y HN 0.247 nan 8.280 nan 0.000 0.523 13 E N 0.426 120.666 120.200 0.067 0.000 2.167 13 E HA 0.391 4.741 4.350 -0.000 0.000 0.247 13 E C -0.144 176.456 176.600 0.001 0.000 0.961 13 E CA 0.019 56.425 56.400 0.011 0.000 0.797 13 E CB 1.089 30.795 29.700 0.010 0.000 1.182 13 E HN 0.474 nan 8.360 nan 0.000 0.437 14 E N 1.247 121.435 120.200 -0.021 0.000 1.774 14 E HA -0.168 4.182 4.350 -0.000 0.000 0.254 14 E C 0.620 177.213 176.600 -0.013 0.000 1.059 14 E CA 0.639 57.036 56.400 -0.004 0.000 1.732 14 E CB -0.710 29.005 29.700 0.025 0.000 3.792 14 E HN 0.222 nan 8.360 nan 0.000 0.948 15 V N 2.229 122.134 119.914 -0.015 0.000 2.302 15 V HA -0.083 4.037 4.120 -0.000 0.000 0.243 15 V C 2.285 178.317 176.094 -0.104 0.000 1.036 15 V CA 1.886 64.187 62.300 0.001 0.000 1.020 15 V CB -0.596 31.298 31.823 0.118 0.000 0.657 15 V HN 0.213 nan 8.190 nan 0.000 0.453 16 R N 0.497 120.805 120.500 -0.319 0.000 2.115 16 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 16 R C 0.342 176.559 176.300 -0.139 0.000 1.133 16 R CA 2.370 58.254 56.100 -0.361 0.000 0.935 16 R CB -2.335 27.646 30.300 -0.532 0.000 0.853 16 R HN 0.459 nan 8.270 nan 0.000 0.433 17 P HA -0.130 nan 4.420 nan 0.000 0.215 17 P C 1.059 178.344 177.300 -0.025 0.000 1.157 17 P CA 1.191 64.261 63.100 -0.049 0.000 0.863 17 P CB -0.068 31.605 31.700 -0.046 0.000 0.787 18 E N -0.146 120.038 120.200 -0.026 0.000 2.267 18 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 18 E C 2.004 178.588 176.600 -0.026 0.000 0.998 18 E CA 0.904 57.288 56.400 -0.027 0.000 0.830 18 E CB -0.936 28.756 29.700 -0.014 0.000 0.751 18 E HN 0.197 nan 8.360 nan 0.000 0.491 19 L N -0.429 120.823 121.223 0.049 0.000 2.145 19 L HA 0.035 4.375 4.340 -0.000 0.000 0.201 19 L C 2.326 179.331 176.870 0.225 0.000 1.075 19 L CA 0.493 55.446 54.840 0.188 0.000 0.773 19 L CB -0.317 41.945 42.059 0.338 0.000 0.936 19 L HN 0.167 nan 8.230 nan 0.000 0.451 20 I N -0.286 120.400 120.570 0.193 0.000 2.091 20 I HA -0.374 3.796 4.170 -0.000 0.000 0.239 20 I C 2.810 178.938 176.117 0.018 0.000 1.061 20 I CA 1.411 62.821 61.300 0.184 0.000 1.317 20 I CB -0.565 37.502 38.000 0.111 0.000 1.031 20 I HN 0.307 nan 8.210 nan 0.000 0.401 21 R N 1.103 121.588 120.500 -0.024 0.000 2.148 21 R HA -0.251 4.089 4.340 -0.000 0.000 0.230 21 R C 2.583 178.781 176.300 -0.170 0.000 1.120 21 R CA 1.936 57.986 56.100 -0.082 0.000 0.902 21 R CB -0.466 29.787 30.300 -0.078 0.000 0.839 21 R HN 0.187 nan 8.270 nan 0.000 0.431 22 R N -0.569 119.774 120.500 -0.261 0.000 2.178 22 R HA -0.219 4.121 4.340 -0.000 0.000 0.257 22 R C 1.983 177.843 176.300 -0.734 0.000 1.163 22 R CA 2.318 58.090 56.100 -0.546 0.000 0.981 22 R CB -0.282 29.566 30.300 -0.755 0.000 0.878 22 R HN 0.338 nan 8.270 nan 0.000 0.454 23 F N -3.090 116.735 119.950 -0.208 0.000 2.532 23 F HA 0.284 4.811 4.527 -0.000 0.000 0.276 23 F C 1.286 176.859 175.800 -0.378 0.000 0.911 23 F CA 0.416 58.218 58.000 -0.330 0.000 1.196 23 F CB 0.291 38.983 39.000 -0.515 0.000 1.087 23 F HN 0.154 nan 8.300 nan 0.000 0.775 24 G N 0.340 108.964 108.800 -0.293 0.000 2.441 24 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.139 24 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.139 24 G C -0.836 173.961 174.900 -0.173 0.000 1.067 24 G CA -0.999 43.989 45.100 -0.188 0.000 0.766 24 G HN 0.079 nan 8.290 nan 0.000 0.484 25 Y N 0.154 120.494 120.300 0.067 0.000 2.457 25 Y HA 0.391 4.941 4.550 -0.000 0.000 0.341 25 Y C 1.602 177.518 175.900 0.026 0.000 1.240 25 Y CA 0.115 58.240 58.100 0.042 0.000 1.437 25 Y CB 0.701 39.183 38.460 0.035 0.000 1.328 25 Y HN 0.221 nan 8.280 nan 0.000 0.588 26 Q N 0.756 120.672 119.800 0.192 0.000 2.189 26 Q HA 0.153 4.493 4.340 -0.000 0.000 0.223 26 Q C -0.468 175.593 176.000 0.102 0.000 0.828 26 Q CA 0.077 55.947 55.803 0.110 0.000 0.967 26 Q CB 0.612 29.399 28.738 0.081 0.000 1.139 26 Q HN 0.623 nan 8.270 nan 0.000 0.497 27 N N -0.115 118.659 118.700 0.122 0.000 2.287 27 N HA 0.103 4.843 4.740 -0.000 0.000 0.289 27 N C 0.901 176.431 175.510 0.034 0.000 1.066 27 N CA -0.025 53.081 53.050 0.094 0.000 0.841 27 N CB 2.451 41.018 38.487 0.133 0.000 1.599 27 N HN -0.268 nan 8.380 nan 0.000 0.476 28 V N 1.884 121.771 119.914 -0.045 0.000 2.392 28 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 28 V C 1.588 177.479 176.094 -0.338 0.000 1.059 28 V CA 1.576 63.726 62.300 -0.251 0.000 1.051 28 V CB -0.666 30.907 31.823 -0.415 0.000 0.658 28 V HN 0.679 nan 8.190 nan 0.000 0.455 29 W N 0.202 121.470 121.300 -0.053 0.000 2.525 29 W HA 0.099 4.759 4.660 -0.000 0.000 0.288 29 W C 2.470 178.915 176.519 -0.123 0.000 1.200 29 W CA 0.601 57.907 57.345 -0.066 0.000 1.349 29 W CB -0.339 29.101 29.460 -0.033 0.000 1.102 29 W HN 0.173 nan 8.180 nan 0.000 0.558 30 E N 0.963 121.229 120.200 0.111 0.000 2.324 30 E HA -0.216 4.134 4.350 -0.000 0.000 0.205 30 E C 0.783 177.139 176.600 -0.406 0.000 1.031 30 E CA 0.600 56.975 56.400 -0.041 0.000 0.836 30 E CB -0.148 29.586 29.700 0.057 0.000 0.742 30 E HN -0.102 nan 8.360 nan 0.000 0.491 31 V N 2.248 121.863 119.914 -0.497 0.000 3.061 31 V HA -0.027 4.093 4.120 -0.000 0.000 0.306 31 V C -2.076 173.744 176.094 -0.457 0.000 1.118 31 V CA -0.493 61.349 62.300 -0.764 0.000 1.231 31 V CB 0.844 32.446 31.823 -0.369 0.000 0.956 31 V HN 0.272 nan 8.190 nan 0.000 0.499 32 P HA 0.338 nan 4.420 nan 0.000 0.284 32 P C -0.774 176.560 177.300 0.056 0.000 1.343 32 P CA -0.362 62.672 63.100 -0.109 0.000 0.826 32 P CB 0.895 32.560 31.700 -0.059 0.000 0.956 33 R N 2.757 123.301 120.500 0.073 0.000 2.515 33 R HA 0.716 5.056 4.340 -0.000 0.000 0.209 33 R C -0.218 176.084 176.300 0.004 0.000 1.255 33 R CA -0.729 55.444 56.100 0.120 0.000 1.006 33 R CB 0.252 30.626 30.300 0.124 0.000 1.839 33 R HN 0.335 nan 8.270 nan 0.000 0.514 34 L N 1.562 122.740 121.223 -0.074 0.000 2.639 34 L HA 0.205 4.545 4.340 -0.000 0.000 0.264 34 L C -0.937 175.814 176.870 -0.198 0.000 0.948 34 L CA 0.108 54.854 54.840 -0.158 0.000 0.912 34 L CB 1.865 43.762 42.059 -0.270 0.000 1.294 34 L HN 0.908 nan 8.230 nan 0.000 0.412 35 E N 3.768 123.881 120.200 -0.145 0.000 2.676 35 E HA 0.235 4.585 4.350 -0.000 0.000 0.225 35 E C -0.830 175.697 176.600 -0.122 0.000 0.944 35 E CA -0.048 56.283 56.400 -0.116 0.000 1.156 35 E CB 1.199 30.878 29.700 -0.035 0.000 1.117 35 E HN 0.600 nan 8.360 nan 0.000 0.523 36 K N 0.202 120.524 120.400 -0.130 0.000 2.580 36 K HA 0.371 4.691 4.320 -0.000 0.000 0.258 36 K C -1.829 174.717 176.600 -0.091 0.000 0.936 36 K CA -0.505 55.718 56.287 -0.106 0.000 0.852 36 K CB 2.585 35.044 32.500 -0.067 0.000 1.329 36 K HN -0.108 nan 8.250 nan 0.000 0.430 37 V N 3.498 123.351 119.914 -0.103 0.000 2.357 37 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 37 V C -0.528 175.492 176.094 -0.122 0.000 1.015 37 V CA -0.879 61.373 62.300 -0.079 0.000 0.827 37 V CB 1.450 33.236 31.823 -0.062 0.000 1.018 37 V HN 0.455 nan 8.190 nan 0.000 0.432 38 V N 6.403 126.265 119.914 -0.086 0.000 2.284 38 V HA 0.350 4.470 4.120 -0.000 0.000 0.260 38 V C 0.097 176.133 176.094 -0.096 0.000 1.084 38 V CA -0.362 61.881 62.300 -0.096 0.000 0.894 38 V CB 0.971 32.755 31.823 -0.065 0.000 1.119 38 V HN 0.766 nan 8.190 nan 0.000 0.484 39 I N 4.558 125.038 120.570 -0.149 0.000 2.396 39 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 39 I C -0.035 176.028 176.117 -0.090 0.000 1.056 39 I CA 0.531 61.755 61.300 -0.126 0.000 1.365 39 I CB 0.475 38.343 38.000 -0.220 0.000 1.407 39 I HN 0.639 nan 8.210 nan 0.000 0.509 40 N N 6.232 124.901 118.700 -0.052 0.000 2.269 40 N HA 0.389 5.129 4.740 -0.000 0.000 0.304 40 N C -1.452 174.043 175.510 -0.024 0.000 1.072 40 N CA -0.529 52.496 53.050 -0.041 0.000 0.802 40 N CB 1.791 40.255 38.487 -0.037 0.000 1.348 40 N HN 0.752 nan 8.380 nan 0.000 0.484 41 Q N 0.892 120.679 119.800 -0.022 0.000 2.309 41 Q HA 0.425 4.765 4.340 -0.000 0.000 0.264 41 Q C 0.546 176.538 176.000 -0.013 0.000 1.008 41 Q CA -0.881 54.915 55.803 -0.011 0.000 0.853 41 Q CB 2.061 30.794 28.738 -0.007 0.000 1.314 41 Q HN 0.843 nan 8.270 nan 0.000 0.448 42 G N 1.443 110.236 108.800 -0.011 0.000 2.709 42 G HA2 0.043 4.003 3.960 -0.000 0.000 0.208 42 G HA3 0.043 4.003 3.960 -0.000 0.000 0.208 42 G C 0.842 175.735 174.900 -0.011 0.000 1.129 42 G CA -0.068 45.023 45.100 -0.014 0.000 0.793 42 G HN 0.500 nan 8.290 nan 0.000 0.524 43 L N -0.075 121.144 121.223 -0.006 0.000 3.497 43 L HA -0.292 4.048 4.340 -0.000 0.000 0.054 43 L C 2.178 179.046 176.870 -0.004 0.000 4.400 43 L CA 2.922 57.761 54.840 -0.001 0.000 0.545 43 L CB -1.939 40.121 42.059 0.003 0.000 3.530 43 L HN 1.079 nan 8.230 nan 0.000 0.785 44 G N -0.737 108.062 108.800 -0.003 0.000 3.345 44 G HA2 0.058 4.018 3.960 -0.000 0.000 0.199 44 G HA3 0.058 4.018 3.960 -0.000 0.000 0.199 44 G C -0.084 174.834 174.900 0.031 0.000 1.057 44 G CA 1.071 46.170 45.100 -0.003 0.000 0.865 44 G HN 1.112 nan 8.290 nan 0.000 0.449 45 E N -0.570 119.650 120.200 0.033 0.000 2.398 45 E HA 0.596 4.946 4.350 -0.000 0.000 0.280 45 E C -0.980 175.639 176.600 0.030 0.000 1.122 45 E CA -0.022 56.406 56.400 0.046 0.000 0.873 45 E CB 0.765 30.510 29.700 0.075 0.000 1.294 45 E HN 1.325 nan 8.360 nan 0.000 0.435 46 A N 1.972 124.808 122.820 0.028 0.000 2.705 46 A HA 0.323 4.643 4.320 -0.000 0.000 0.294 46 A C 0.393 177.989 177.584 0.019 0.000 1.039 46 A CA -0.385 51.664 52.037 0.019 0.000 1.005 46 A CB -0.027 18.980 19.000 0.012 0.000 1.192 46 A HN 0.413 nan 8.150 nan 0.000 0.513 47 K N 0.443 120.860 120.400 0.027 0.000 3.054 47 K HA 0.187 4.507 4.320 -0.000 0.000 0.348 47 K C 0.101 176.709 176.600 0.012 0.000 1.024 47 K CA 0.077 56.377 56.287 0.022 0.000 1.316 47 K CB 0.041 32.561 32.500 0.033 0.000 1.328 47 K HN 0.512 nan 8.250 nan 0.000 0.534 48 E N 0.937 121.142 120.200 0.008 0.000 2.349 48 E HA 0.024 4.374 4.350 -0.000 0.000 0.265 48 E C -0.868 175.734 176.600 0.005 0.000 1.064 48 E CA 0.115 56.516 56.400 0.002 0.000 0.886 48 E CB 0.895 30.592 29.700 -0.006 0.000 1.036 48 E HN 0.455 nan 8.360 nan 0.000 0.413 49 D N 0.670 121.071 120.400 0.002 0.000 3.129 49 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 49 D C -0.592 175.709 176.300 0.002 0.000 1.080 49 D CA 0.786 54.788 54.000 0.002 0.000 0.914 49 D CB -0.986 39.816 40.800 0.004 0.000 1.083 49 D HN 0.691 nan 8.370 nan 0.000 0.439 50 A N -0.097 122.724 122.820 0.002 0.000 3.002 50 A HA -0.242 4.078 4.320 -0.000 0.000 0.272 50 A C 0.289 177.874 177.584 0.002 0.000 1.421 50 A CA 0.889 52.926 52.037 0.001 0.000 0.766 50 A CB -0.956 18.044 19.000 -0.000 0.000 1.034 50 A HN 0.265 nan 8.150 nan 0.000 0.541 51 R N 0.621 121.124 120.500 0.005 0.000 2.878 51 R HA 0.218 4.558 4.340 -0.000 0.000 0.239 51 R C 1.436 177.738 176.300 0.005 0.000 1.515 51 R CA -0.178 55.926 56.100 0.007 0.000 1.210 51 R CB -0.336 29.972 30.300 0.012 0.000 1.209 51 R HN 0.622 nan 8.270 nan 0.000 0.610 52 I N 1.143 121.714 120.570 0.002 0.000 2.072 52 I HA -0.224 3.946 4.170 -0.000 0.000 0.235 52 I C 1.450 177.567 176.117 0.000 0.000 1.058 52 I CA 0.698 61.998 61.300 0.000 0.000 1.320 52 I CB -0.542 37.456 38.000 -0.002 0.000 1.047 52 I HN 0.373 nan 8.210 nan 0.000 0.397 53 L N 0.737 121.960 121.223 -0.000 0.000 3.730 53 L HA -0.195 4.145 4.340 -0.000 0.000 0.410 53 L C 1.018 177.886 176.870 -0.004 0.000 1.234 53 L CA 0.579 55.419 54.840 -0.000 0.000 0.911 53 L CB -1.892 40.169 42.059 0.003 0.000 1.942 53 L HN 0.513 nan 8.230 nan 0.000 0.860 54 E N -0.953 119.244 120.200 -0.005 0.000 2.481 54 E HA 0.019 4.369 4.350 -0.000 0.000 0.198 54 E C 1.708 178.302 176.600 -0.009 0.000 1.027 54 E CA -0.269 56.126 56.400 -0.008 0.000 0.900 54 E CB 0.766 30.461 29.700 -0.008 0.000 0.993 54 E HN 0.364 nan 8.360 nan 0.000 0.482 55 K N 1.406 121.801 120.400 -0.007 0.000 2.098 55 K HA 0.082 4.402 4.320 -0.000 0.000 0.203 55 K C 1.824 178.420 176.600 -0.007 0.000 1.051 55 K CA 0.856 57.139 56.287 -0.008 0.000 0.957 55 K CB 0.078 32.574 32.500 -0.007 0.000 0.738 55 K HN 0.044 nan 8.250 nan 0.000 0.447 56 A N 0.943 123.761 122.820 -0.005 0.000 2.172 56 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 56 A C 2.131 179.708 177.584 -0.011 0.000 1.154 56 A CA 1.538 53.574 52.037 -0.002 0.000 0.701 56 A CB -0.360 18.642 19.000 0.004 0.000 0.789 56 A HN 0.386 nan 8.150 nan 0.000 0.465 57 A N 0.633 123.444 122.820 -0.015 0.000 1.823 57 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 57 A C 2.107 179.673 177.584 -0.030 0.000 1.225 57 A CA 1.659 53.682 52.037 -0.023 0.000 0.604 57 A CB -0.813 18.175 19.000 -0.020 0.000 0.878 57 A HN 0.604 nan 8.150 nan 0.000 0.450 58 Q N 0.155 119.941 119.800 -0.024 0.000 2.226 58 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 58 Q C 1.626 177.609 176.000 -0.028 0.000 0.975 58 Q CA 1.951 57.739 55.803 -0.026 0.000 0.866 58 Q CB -0.572 28.155 28.738 -0.018 0.000 0.915 58 Q HN 0.790 nan 8.270 nan 0.000 0.440 59 E N 0.426 120.612 120.200 -0.023 0.000 2.085 59 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 59 E C 1.828 178.400 176.600 -0.048 0.000 0.994 59 E CA 1.233 57.620 56.400 -0.021 0.000 0.801 59 E CB -0.148 29.549 29.700 -0.006 0.000 0.743 59 E HN 0.498 nan 8.360 nan 0.000 0.453 60 L N 0.893 122.081 121.223 -0.059 0.000 2.046 60 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 60 L C 2.354 179.156 176.870 -0.114 0.000 1.077 60 L CA 2.115 56.893 54.840 -0.103 0.000 0.747 60 L CB -1.340 40.669 42.059 -0.083 0.000 0.896 60 L HN 0.190 nan 8.230 nan 0.000 0.432 61 A N 0.021 122.795 122.820 -0.077 0.000 1.986 61 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 61 A C 2.171 179.722 177.584 -0.056 0.000 1.171 61 A CA 1.845 53.843 52.037 -0.064 0.000 0.640 61 A CB -0.592 18.382 19.000 -0.044 0.000 0.811 61 A HN 0.487 nan 8.150 nan 0.000 0.451 62 L N -0.598 120.593 121.223 -0.053 0.000 2.072 62 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 62 L C 2.222 179.055 176.870 -0.062 0.000 1.079 62 L CA 1.738 56.555 54.840 -0.038 0.000 0.752 62 L CB -0.641 41.405 42.059 -0.021 0.000 0.906 62 L HN 0.650 nan 8.230 nan 0.000 0.436 63 I N -4.171 116.309 120.570 -0.151 0.000 3.550 63 I HA -0.011 4.159 4.170 -0.000 0.000 0.295 63 I C 1.534 177.559 176.117 -0.153 0.000 1.291 63 I CA 1.167 62.273 61.300 -0.324 0.000 1.298 63 I CB -0.397 37.075 38.000 -0.880 0.000 1.026 63 I HN 0.209 nan 8.210 nan 0.000 0.491 64 T N -1.184 113.334 114.554 -0.060 0.000 3.431 64 T HA 0.600 4.950 4.350 -0.000 0.000 0.207 64 T C 1.248 175.963 174.700 0.025 0.000 0.979 64 T CA 0.698 62.803 62.100 0.009 0.000 1.141 64 T CB 0.073 68.843 68.868 -0.163 0.000 1.278 64 T HN 0.403 nan 8.240 nan 0.000 0.334 65 G N 0.640 109.428 108.800 -0.020 0.000 2.977 65 G HA2 0.042 4.002 3.960 -0.000 0.000 0.211 65 G HA3 0.042 4.002 3.960 -0.000 0.000 0.211 65 G C -0.010 174.878 174.900 -0.020 0.000 0.994 65 G CA -0.075 45.023 45.100 -0.004 0.000 0.795 65 G HN 0.653 nan 8.290 nan 0.000 0.518 66 Q N -0.100 119.673 119.800 -0.045 0.000 2.306 66 Q HA 0.641 4.981 4.340 -0.000 0.000 0.269 66 Q C -1.007 174.960 176.000 -0.056 0.000 1.053 66 Q CA -0.939 54.836 55.803 -0.048 0.000 0.879 66 Q CB 1.262 29.964 28.738 -0.059 0.000 1.344 66 Q HN 0.153 nan 8.270 nan 0.000 0.464 67 K N 1.480 121.852 120.400 -0.047 0.000 2.281 67 K HA 0.360 4.680 4.320 -0.000 0.000 0.272 67 K C -2.517 174.054 176.600 -0.049 0.000 1.048 67 K CA -1.704 54.556 56.287 -0.044 0.000 0.898 67 K CB 0.133 32.614 32.500 -0.031 0.000 1.128 67 K HN 0.233 nan 8.250 nan 0.000 0.460 68 P HA 0.002 nan 4.420 nan 0.000 0.265 68 P C -0.898 176.377 177.300 -0.041 0.000 1.187 68 P CA -0.285 62.782 63.100 -0.055 0.000 0.766 68 P CB 0.715 32.383 31.700 -0.055 0.000 0.820 69 A N 3.614 126.410 122.820 -0.040 0.000 2.277 69 A HA 0.379 4.699 4.320 -0.000 0.000 0.318 69 A C 0.036 177.603 177.584 -0.028 0.000 1.339 69 A CA -0.774 51.244 52.037 -0.031 0.000 0.875 69 A CB 0.290 19.272 19.000 -0.030 0.000 1.158 69 A HN 0.359 nan 8.150 nan 0.000 0.514 70 V N 3.598 123.499 119.914 -0.023 0.000 2.583 70 V HA -0.018 4.102 4.120 -0.000 0.000 0.302 70 V C 1.172 177.256 176.094 -0.017 0.000 1.033 70 V CA 0.656 62.944 62.300 -0.019 0.000 1.194 70 V CB -0.274 31.541 31.823 -0.014 0.000 0.879 70 V HN 0.920 nan 8.190 nan 0.000 0.482 71 T N 6.830 121.374 114.554 -0.017 0.000 2.813 71 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 71 T C 0.216 174.910 174.700 -0.010 0.000 1.036 71 T CA -0.315 61.776 62.100 -0.015 0.000 1.044 71 T CB 0.432 69.291 68.868 -0.016 0.000 0.993 71 T HN 0.653 nan 8.240 nan 0.000 0.535 72 R N 0.238 120.733 120.500 -0.008 0.000 2.574 72 R HA 0.557 4.897 4.340 -0.000 0.000 0.288 72 R C -0.651 175.647 176.300 -0.003 0.000 1.004 72 R CA -0.856 55.241 56.100 -0.005 0.000 0.895 72 R CB 1.804 32.101 30.300 -0.005 0.000 1.191 72 R HN 0.753 nan 8.270 nan 0.000 0.444 73 A N 2.771 125.592 122.820 0.000 0.000 2.573 73 A HA -0.035 4.285 4.320 -0.000 0.000 0.250 73 A C 0.640 178.224 177.584 0.001 0.000 1.049 73 A CA 0.448 52.486 52.037 0.002 0.000 0.767 73 A CB 0.130 19.134 19.000 0.008 0.000 0.965 73 A HN 0.814 nan 8.150 nan 0.000 0.514 74 K N 1.792 122.192 120.400 -0.000 0.000 2.361 74 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 74 K C 0.544 177.144 176.600 0.001 0.000 1.039 74 K CA 0.725 57.011 56.287 -0.001 0.000 1.001 74 K CB 0.299 32.797 32.500 -0.003 0.000 0.795 74 K HN 0.601 nan 8.250 nan 0.000 0.495 75 K N 0.960 121.362 120.400 0.003 0.000 2.466 75 K HA 0.256 4.576 4.320 -0.000 0.000 0.260 75 K C -1.184 175.421 176.600 0.009 0.000 1.011 75 K CA -0.745 55.545 56.287 0.005 0.000 0.871 75 K CB 2.273 34.776 32.500 0.005 0.000 1.404 75 K HN 0.009 nan 8.250 nan 0.000 0.450 76 S N 1.352 117.058 115.700 0.011 0.000 2.433 76 S HA 0.453 4.923 4.470 -0.000 0.000 0.310 76 S C -0.250 174.362 174.600 0.020 0.000 1.097 76 S CA -0.847 57.362 58.200 0.015 0.000 1.103 76 S CB 0.527 63.733 63.200 0.011 0.000 0.992 76 S HN 0.336 nan 8.310 nan 0.000 0.469 77 I N 3.776 124.364 120.570 0.030 0.000 2.337 77 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 77 I C 1.439 177.586 176.117 0.050 0.000 1.041 77 I CA -0.277 61.048 61.300 0.042 0.000 1.199 77 I CB 0.714 38.746 38.000 0.054 0.000 1.370 77 I HN 0.915 nan 8.210 nan 0.000 0.470 78 S N 5.228 120.950 115.700 0.036 0.000 2.382 78 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 78 S C 1.409 176.031 174.600 0.037 0.000 1.027 78 S CA 1.616 59.831 58.200 0.025 0.000 0.991 78 S CB 0.024 63.233 63.200 0.015 0.000 0.823 78 S HN 0.686 nan 8.310 nan 0.000 0.469 79 N N -0.008 118.732 118.700 0.067 0.000 2.520 79 N HA 0.074 4.814 4.740 -0.000 0.000 0.185 79 N C -0.302 175.324 175.510 0.192 0.000 1.068 79 N CA 0.625 53.734 53.050 0.099 0.000 0.911 79 N CB -0.098 38.450 38.487 0.103 0.000 0.961 79 N HN 0.439 nan 8.380 nan 0.000 0.446 80 F N 0.365 120.314 119.950 -0.001 0.000 2.883 80 F HA 0.232 4.759 4.527 -0.000 0.000 0.383 80 F C -0.264 175.535 175.800 -0.001 0.000 1.342 80 F CA -0.599 57.401 58.000 -0.001 0.000 1.150 80 F CB 0.076 39.076 39.000 -0.001 0.000 2.189 80 F HN -0.222 nan 8.300 nan 0.000 0.593 81 K N 0.215 120.607 120.400 -0.014 0.000 1.614 81 K HA -0.236 4.084 4.320 -0.000 0.000 0.598 81 K C -0.316 176.308 176.600 0.040 0.000 1.905 81 K CA 0.546 56.826 56.287 -0.012 0.000 0.893 81 K CB -0.856 31.625 32.500 -0.031 0.000 1.564 81 K HN 0.349 nan 8.250 nan 0.000 0.601 82 L N 1.319 122.565 121.223 0.037 0.000 4.468 82 L HA -0.292 4.048 4.340 -0.000 0.000 0.557 82 L C 0.632 177.521 176.870 0.032 0.000 1.122 82 L CA 1.056 55.916 54.840 0.033 0.000 0.519 82 L CB -0.517 41.566 42.059 0.041 0.000 0.572 82 L HN 0.481 nan 8.230 nan 0.000 1.096 83 R N 1.491 122.002 120.500 0.020 0.000 2.781 83 R HA 0.500 4.840 4.340 -0.000 0.000 0.268 83 R C 0.077 176.384 176.300 0.011 0.000 1.047 83 R CA -0.757 55.352 56.100 0.016 0.000 0.925 83 R CB 1.226 31.534 30.300 0.013 0.000 1.246 83 R HN 0.548 nan 8.270 nan 0.000 0.456 84 K N -1.381 119.024 120.400 0.009 0.000 5.503 84 K HA -0.247 4.073 4.320 -0.000 0.000 0.447 84 K C 0.561 177.163 176.600 0.004 0.000 0.396 84 K CA 1.544 57.834 56.287 0.005 0.000 1.904 84 K CB -1.230 31.272 32.500 0.003 0.000 0.786 84 K HN 0.802 nan 8.250 nan 0.000 0.639 85 G N -1.444 107.359 108.800 0.004 0.000 2.694 85 G HA2 0.505 4.465 3.960 -0.000 0.000 0.246 85 G HA3 0.505 4.465 3.960 -0.000 0.000 0.246 85 G C 0.194 175.096 174.900 0.003 0.000 1.205 85 G CA -0.014 45.087 45.100 0.002 0.000 0.891 85 G HN 0.219 nan 8.290 nan 0.000 0.515 86 M N -1.141 118.460 119.600 0.001 0.000 7.319 86 M HA -0.251 4.229 4.480 -0.000 0.000 0.310 86 M C -1.081 175.221 176.300 0.004 0.000 0.480 86 M CA 1.778 57.080 55.300 0.002 0.000 1.311 86 M CB -3.292 29.309 32.600 0.002 0.000 0.421 86 M HN 0.547 nan 8.290 nan 0.000 0.722 87 P HA -0.137 nan 4.420 nan 0.000 0.297 87 P C -0.514 176.789 177.300 0.006 0.000 1.931 87 P CA 1.601 64.708 63.100 0.011 0.000 1.738 87 P CB -0.054 31.656 31.700 0.016 0.000 0.295 88 I N -2.053 118.520 120.570 0.006 0.000 2.802 88 I HA 0.566 4.736 4.170 -0.000 0.000 0.298 88 I C 0.406 176.521 176.117 -0.003 0.000 1.176 88 I CA 0.039 61.339 61.300 0.000 0.000 1.025 88 I CB 2.440 40.441 38.000 0.002 0.000 1.243 88 I HN 0.541 nan 8.210 nan 0.000 0.424 89 G N 5.019 113.813 108.800 -0.009 0.000 5.648 89 G HA2 0.259 4.219 3.960 -0.000 0.000 0.192 89 G HA3 0.259 4.219 3.960 -0.000 0.000 0.192 89 G C -0.547 174.342 174.900 -0.019 0.000 0.694 89 G CA -0.389 44.703 45.100 -0.013 0.000 0.654 89 G HN 0.308 nan 8.290 nan 0.000 0.324 90 L N 1.075 122.285 121.223 -0.020 0.000 3.155 90 L HA -0.031 4.309 4.340 -0.000 0.000 0.368 90 L C 0.767 177.615 176.870 -0.037 0.000 1.206 90 L CA 1.085 55.908 54.840 -0.029 0.000 0.807 90 L CB 0.092 42.134 42.059 -0.030 0.000 1.097 90 L HN 0.429 nan 8.230 nan 0.000 0.623 91 R N 3.054 123.527 120.500 -0.046 0.000 2.542 91 R HA 0.500 4.840 4.340 -0.000 0.000 0.284 91 R C -2.093 174.165 176.300 -0.069 0.000 1.167 91 R CA -0.468 55.598 56.100 -0.056 0.000 1.000 91 R CB 1.316 31.588 30.300 -0.046 0.000 1.229 91 R HN 0.379 nan 8.270 nan 0.000 0.416 92 V N 3.630 123.486 119.914 -0.095 0.000 2.581 92 V HA 0.620 4.740 4.120 -0.000 0.000 0.303 92 V C -0.630 175.388 176.094 -0.126 0.000 1.041 92 V CA -0.205 62.029 62.300 -0.110 0.000 0.907 92 V CB 2.307 34.050 31.823 -0.134 0.000 0.994 92 V HN 0.817 nan 8.190 nan 0.000 0.442 93 T N 7.935 122.425 114.554 -0.107 0.000 2.758 93 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 93 T C -0.456 174.174 174.700 -0.116 0.000 0.981 93 T CA -0.176 61.861 62.100 -0.105 0.000 0.965 93 T CB 0.620 69.444 68.868 -0.074 0.000 0.927 93 T HN 0.480 nan 8.240 nan 0.000 0.448 94 L N 4.431 125.566 121.223 -0.147 0.000 2.282 94 L HA 0.635 4.975 4.340 -0.000 0.000 0.288 94 L C 0.535 177.334 176.870 -0.119 0.000 1.033 94 L CA -0.815 53.940 54.840 -0.141 0.000 0.807 94 L CB 1.072 43.007 42.059 -0.208 0.000 1.209 94 L HN 0.409 nan 8.230 nan 0.000 0.423 95 R N 2.085 122.532 120.500 -0.088 0.000 2.888 95 R HA 0.612 4.952 4.340 -0.000 0.000 0.266 95 R C -0.124 176.139 176.300 -0.061 0.000 1.020 95 R CA -1.060 54.987 56.100 -0.088 0.000 0.963 95 R CB 2.154 32.425 30.300 -0.048 0.000 1.197 95 R HN 0.649 nan 8.270 nan 0.000 0.481 96 R N 0.387 120.847 120.500 -0.066 0.000 3.335 96 R HA -0.350 3.990 4.340 -0.000 0.000 0.641 96 R C 0.221 176.624 176.300 0.172 0.000 0.241 96 R CA 1.719 57.858 56.100 0.064 0.000 1.968 96 R CB -1.499 28.898 30.300 0.163 0.000 0.788 96 R HN 0.648 nan 8.270 nan 0.000 0.648 97 D N 0.648 121.219 120.400 0.284 0.000 2.204 97 D HA -0.208 4.432 4.640 -0.000 0.000 0.189 97 D C 2.120 178.552 176.300 0.221 0.000 1.006 97 D CA 2.503 56.675 54.000 0.287 0.000 0.855 97 D CB -0.261 40.641 40.800 0.169 0.000 0.946 97 D HN 0.331 nan 8.370 nan 0.000 0.448 98 R N 0.124 120.699 120.500 0.125 0.000 2.096 98 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 98 R C 2.358 178.720 176.300 0.104 0.000 1.139 98 R CA 1.135 57.290 56.100 0.092 0.000 0.952 98 R CB -1.271 29.049 30.300 0.034 0.000 0.854 98 R HN 0.433 nan 8.270 nan 0.000 0.436 99 M N -0.369 119.251 119.600 0.033 0.000 2.084 99 M HA -0.210 4.270 4.480 -0.000 0.000 0.259 99 M C 1.937 178.309 176.300 0.119 0.000 1.072 99 M CA 1.972 57.262 55.300 -0.017 0.000 1.107 99 M CB -0.450 32.014 32.600 -0.226 0.000 1.299 99 M HN 0.101 nan 8.290 nan 0.000 0.413 100 W N 0.762 122.137 121.300 0.126 0.000 2.290 100 W HA -0.301 4.359 4.660 -0.000 0.000 0.328 100 W C 2.457 179.051 176.519 0.125 0.000 1.272 100 W CA 1.714 59.131 57.345 0.119 0.000 1.262 100 W CB -0.617 28.895 29.460 0.085 0.000 1.151 100 W HN 0.367 nan 8.180 nan 0.000 0.473 101 I N -0.220 120.566 120.570 0.360 0.000 2.151 101 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 101 I C 2.476 178.720 176.117 0.212 0.000 1.080 101 I CA 1.988 63.428 61.300 0.234 0.000 1.339 101 I CB -0.595 37.511 38.000 0.175 0.000 1.039 101 I HN 0.083 nan 8.210 nan 0.000 0.409 102 F N 1.253 121.260 119.950 0.095 0.000 2.115 102 F HA -0.295 4.232 4.527 -0.000 0.000 0.300 102 F C 2.006 177.869 175.800 0.105 0.000 1.092 102 F CA 1.928 59.971 58.000 0.072 0.000 1.245 102 F CB -0.280 38.740 39.000 0.033 0.000 0.995 102 F HN 0.036 nan 8.300 nan 0.000 0.481 103 L N 0.169 121.449 121.223 0.094 0.000 2.044 103 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 103 L C 2.473 179.310 176.870 -0.055 0.000 1.075 103 L CA 1.796 56.634 54.840 -0.004 0.000 0.747 103 L CB -0.705 41.494 42.059 0.233 0.000 0.903 103 L HN 0.138 nan 8.230 nan 0.000 0.435 104 E N 0.361 120.596 120.200 0.059 0.000 2.219 104 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 104 E C 1.303 177.876 176.600 -0.045 0.000 0.998 104 E CA 1.256 57.672 56.400 0.028 0.000 0.818 104 E CB 0.186 29.929 29.700 0.071 0.000 0.741 104 E HN 0.293 nan 8.360 nan 0.000 0.477 105 K N -0.509 119.843 120.400 -0.080 0.000 2.440 105 K HA 0.093 4.413 4.320 -0.000 0.000 0.206 105 K C 0.768 177.268 176.600 -0.167 0.000 1.025 105 K CA -0.159 56.074 56.287 -0.090 0.000 1.135 105 K CB 0.626 33.110 32.500 -0.028 0.000 0.856 105 K HN 0.105 nan 8.250 nan 0.000 0.502 106 L N -0.835 120.234 121.223 -0.257 0.000 2.547 106 L HA 0.207 4.547 4.340 -0.000 0.000 0.218 106 L C 1.241 177.923 176.870 -0.314 0.000 1.048 106 L CA 1.019 55.662 54.840 -0.329 0.000 0.859 106 L CB 0.264 42.048 42.059 -0.457 0.000 1.128 106 L HN 0.042 nan 8.230 nan 0.000 0.483 107 L N -0.393 120.653 121.223 -0.295 0.000 2.307 107 L HA 0.112 4.452 4.340 -0.000 0.000 0.211 107 L C 1.646 178.380 176.870 -0.227 0.000 1.099 107 L CA 0.813 55.464 54.840 -0.315 0.000 0.816 107 L CB -0.247 41.594 42.059 -0.362 0.000 0.952 107 L HN 0.314 nan 8.230 nan 0.000 0.455 108 N N -1.412 117.184 118.700 -0.173 0.000 2.368 108 N HA -0.048 4.692 4.740 -0.000 0.000 0.176 108 N C 1.401 176.823 175.510 -0.148 0.000 1.021 108 N CA 0.590 53.561 53.050 -0.132 0.000 0.888 108 N CB 0.625 39.061 38.487 -0.085 0.000 0.995 108 N HN -0.012 nan 8.380 nan 0.000 0.437 109 V N -0.368 119.444 119.914 -0.170 0.000 3.001 109 V HA 0.278 4.398 4.120 -0.000 0.000 0.228 109 V C 1.964 177.912 176.094 -0.243 0.000 1.204 109 V CA 0.796 62.995 62.300 -0.168 0.000 1.247 109 V CB -0.870 30.884 31.823 -0.114 0.000 1.093 109 V HN 0.156 nan 8.190 nan 0.000 0.504 110 A N 0.758 123.403 122.820 -0.292 0.000 1.870 110 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 110 A C 2.163 179.485 177.584 -0.437 0.000 1.224 110 A CA 2.568 54.342 52.037 -0.438 0.000 0.650 110 A CB -0.890 17.782 19.000 -0.547 0.000 0.836 110 A HN 0.469 nan 8.150 nan 0.000 0.454 111 L N -0.772 120.179 121.223 -0.454 0.000 2.027 111 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 111 L C -0.292 176.102 176.870 -0.793 0.000 1.074 111 L CA 1.415 55.864 54.840 -0.652 0.000 0.745 111 L CB -1.814 39.845 42.059 -0.667 0.000 0.898 111 L HN 0.231 nan 8.230 nan 0.000 0.433 112 P HA -0.143 nan 4.420 nan 0.000 0.217 112 P C -0.056 177.051 177.300 -0.322 0.000 1.151 112 P CA 1.564 64.418 63.100 -0.411 0.000 0.849 112 P CB 0.154 31.705 31.700 -0.248 0.000 0.787 113 R N -1.959 118.430 120.500 -0.186 0.000 2.629 113 R HA 0.350 4.689 4.340 -0.000 0.000 0.266 113 R C -1.016 175.169 176.300 -0.193 0.000 1.051 113 R CA -0.895 55.080 56.100 -0.208 0.000 0.895 113 R CB 1.446 31.654 30.300 -0.154 0.000 1.246 113 R HN -0.225 nan 8.270 nan 0.000 0.459 114 I N 4.610 125.046 120.570 -0.223 0.000 2.241 114 I HA 0.135 4.305 4.170 -0.000 0.000 0.294 114 I C 1.080 177.187 176.117 -0.016 0.000 1.145 114 I CA 0.202 61.427 61.300 -0.125 0.000 1.261 114 I CB -0.750 37.182 38.000 -0.113 0.000 1.475 114 I HN 0.684 nan 8.210 nan 0.000 0.533 115 R N 2.816 123.302 120.500 -0.023 0.000 3.713 115 R HA -0.305 4.035 4.340 -0.000 0.000 0.478 115 R C 0.902 177.219 176.300 0.027 0.000 0.252 115 R CA 2.406 58.508 56.100 0.003 0.000 1.389 115 R CB -0.827 29.484 30.300 0.019 0.000 0.850 115 R HN 0.487 nan 8.270 nan 0.000 0.566 116 D N -0.437 120.001 120.400 0.063 0.000 2.458 116 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 116 D C 0.285 176.701 176.300 0.193 0.000 1.221 116 D CA 0.825 54.875 54.000 0.083 0.000 0.985 116 D CB 0.012 40.844 40.800 0.053 0.000 1.050 116 D HN 0.258 nan 8.370 nan 0.000 0.411 117 F N 0.752 120.686 119.950 -0.026 0.000 2.155 117 F HA -0.245 4.282 4.527 -0.000 0.000 0.483 117 F C 0.749 176.538 175.800 -0.018 0.000 1.244 117 F CA -0.099 57.884 58.000 -0.028 0.000 1.560 117 F CB -0.057 38.915 39.000 -0.046 0.000 2.469 117 F HN -0.047 nan 8.300 nan 0.000 0.732 118 R N 2.673 123.035 120.500 -0.231 0.000 2.156 118 R HA 0.387 4.727 4.340 -0.000 0.000 0.207 118 R C 1.341 177.467 176.300 -0.291 0.000 1.040 118 R CA 0.723 56.734 56.100 -0.149 0.000 1.013 118 R CB 0.449 30.687 30.300 -0.103 0.000 0.931 118 R HN 0.820 nan 8.270 nan 0.000 0.465 119 G N -0.373 107.956 108.800 -0.785 0.000 2.565 119 G HA2 0.304 4.264 3.960 -0.000 0.000 0.142 119 G HA3 0.304 4.264 3.960 -0.000 0.000 0.142 119 G C -1.832 172.498 174.900 -0.951 0.000 1.181 119 G CA -0.722 43.938 45.100 -0.733 0.000 1.066 119 G HN -0.009 nan 8.290 nan 0.000 0.530 120 L N 1.431 122.428 121.223 -0.376 0.000 2.410 120 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 120 L C -0.306 176.576 176.870 0.020 0.000 0.983 120 L CA -0.897 53.811 54.840 -0.220 0.000 0.822 120 L CB 2.135 44.026 42.059 -0.281 0.000 1.285 120 L HN 0.605 nan 8.230 nan 0.000 0.409 121 N N 5.704 124.434 118.700 0.050 0.000 2.417 121 N HA 0.013 4.753 4.740 -0.000 0.000 0.272 121 N C -1.878 173.793 175.510 0.269 0.000 1.304 121 N CA -0.629 52.496 53.050 0.124 0.000 0.906 121 N CB 1.104 39.632 38.487 0.069 0.000 1.135 121 N HN 0.348 nan 8.380 nan 0.000 0.483 122 P HA 0.081 nan 4.420 nan 0.000 0.258 122 P C -0.604 176.895 177.300 0.332 0.000 1.403 122 P CA 0.414 63.759 63.100 0.408 0.000 0.826 122 P CB -0.166 31.690 31.700 0.259 0.000 1.414 123 N N -1.327 117.520 118.700 0.245 0.000 2.200 123 N HA 0.089 4.829 4.740 -0.000 0.000 0.224 123 N C 1.060 176.681 175.510 0.184 0.000 1.179 123 N CA -0.000 53.178 53.050 0.214 0.000 0.877 123 N CB 0.305 38.870 38.487 0.130 0.000 1.072 123 N HN -0.103 nan 8.380 nan 0.000 0.519 124 S N -0.324 115.470 115.700 0.156 0.000 2.524 124 S HA 0.097 4.567 4.470 -0.000 0.000 0.216 124 S C 0.843 175.456 174.600 0.021 0.000 0.987 124 S CA 0.232 58.436 58.200 0.008 0.000 0.909 124 S CB -0.062 63.004 63.200 -0.223 0.000 0.781 124 S HN 0.317 nan 8.310 nan 0.000 0.521 125 F N 1.589 121.816 119.950 0.462 0.000 2.179 125 F HA 0.211 4.738 4.527 -0.000 0.000 0.292 125 F C 1.426 177.307 175.800 0.134 0.000 1.089 125 F CA 0.255 58.419 58.000 0.273 0.000 1.295 125 F CB -0.997 38.113 39.000 0.183 0.000 1.041 125 F HN 0.090 nan 8.300 nan 0.000 0.487 126 D N -0.762 119.909 120.400 0.452 0.000 3.059 126 D HA -0.155 4.485 4.640 -0.000 0.000 0.213 126 D C 1.276 177.675 176.300 0.165 0.000 1.144 126 D CA 1.563 55.712 54.000 0.248 0.000 0.975 126 D CB -1.149 39.741 40.800 0.150 0.000 1.125 126 D HN 0.699 nan 8.370 nan 0.000 0.412 127 G N -1.483 107.417 108.800 0.166 0.000 3.131 127 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.198 127 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.198 127 G C -0.188 174.756 174.900 0.073 0.000 1.435 127 G CA -0.142 45.001 45.100 0.072 0.000 1.016 127 G HN 0.273 nan 8.290 nan 0.000 0.499 128 R N 2.750 123.307 120.500 0.094 0.000 2.561 128 R HA 0.309 4.649 4.340 -0.000 0.000 0.347 128 R C 1.286 177.654 176.300 0.114 0.000 0.916 128 R CA 0.400 56.550 56.100 0.082 0.000 1.063 128 R CB -0.778 29.569 30.300 0.078 0.000 0.916 128 R HN 0.826 nan 8.270 nan 0.000 0.410 129 G N 3.614 112.457 108.800 0.071 0.000 2.614 129 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.229 129 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.229 129 G C -0.085 174.895 174.900 0.133 0.000 1.232 129 G CA -0.134 45.010 45.100 0.073 0.000 0.857 129 G HN 0.841 nan 8.290 nan 0.000 0.560 130 N N -1.617 117.191 118.700 0.180 0.000 5.244 130 N HA -0.180 4.560 4.740 -0.000 0.000 0.373 130 N C -1.357 174.358 175.510 0.342 0.000 1.667 130 N CA 0.286 53.462 53.050 0.209 0.000 2.596 130 N CB -0.519 38.034 38.487 0.110 0.000 0.527 130 N HN 0.779 nan 8.380 nan 0.000 0.673 131 Y N 0.674 121.030 120.300 0.093 0.000 2.512 131 Y HA 0.564 5.114 4.550 -0.000 0.000 0.348 131 Y C -0.949 174.929 175.900 -0.037 0.000 0.990 131 Y CA -0.750 57.338 58.100 -0.020 0.000 1.033 131 Y CB 1.566 39.977 38.460 -0.082 0.000 1.259 131 Y HN 0.540 nan 8.280 nan 0.000 0.461 132 N N 4.626 122.893 118.700 -0.722 0.000 2.397 132 N HA 0.530 5.270 4.740 -0.000 0.000 0.291 132 N C -2.055 173.014 175.510 -0.735 0.000 1.065 132 N CA -0.399 52.340 53.050 -0.520 0.000 0.884 132 N CB 2.419 40.748 38.487 -0.264 0.000 1.551 132 N HN 0.628 nan 8.380 nan 0.000 0.487 133 L N -0.910 120.066 121.223 -0.411 0.000 2.350 133 L HA 0.985 5.325 4.340 -0.000 0.000 0.260 133 L C 0.087 176.912 176.870 -0.076 0.000 1.015 133 L CA -0.811 53.882 54.840 -0.246 0.000 0.821 133 L CB 1.650 43.654 42.059 -0.090 0.000 1.370 133 L HN 0.415 nan 8.230 nan 0.000 0.416 134 G N 1.358 110.136 108.800 -0.038 0.000 2.453 134 G HA2 0.746 4.706 3.960 -0.000 0.000 0.323 134 G HA3 0.746 4.706 3.960 -0.000 0.000 0.323 134 G C -1.540 173.380 174.900 0.034 0.000 1.198 134 G CA -0.708 44.394 45.100 0.003 0.000 0.959 134 G HN 0.551 nan 8.290 nan 0.000 0.482 135 L N 0.323 121.577 121.223 0.052 0.000 2.341 135 L HA 0.624 4.964 4.340 -0.000 0.000 0.267 135 L C 1.282 178.179 176.870 0.045 0.000 1.009 135 L CA -0.888 53.984 54.840 0.053 0.000 0.819 135 L CB 2.064 44.167 42.059 0.075 0.000 1.323 135 L HN 0.497 nan 8.230 nan 0.000 0.425 136 R N 0.163 120.683 120.500 0.033 0.000 2.084 136 R HA 0.268 4.608 4.340 -0.000 0.000 0.209 136 R C -0.058 176.266 176.300 0.040 0.000 1.173 136 R CA 0.246 56.365 56.100 0.031 0.000 1.053 136 R CB 0.256 30.570 30.300 0.023 0.000 0.948 136 R HN 0.674 nan 8.270 nan 0.000 0.460 137 E N 1.106 121.323 120.200 0.028 0.000 2.385 137 E HA 0.012 4.362 4.350 -0.000 0.000 0.254 137 E C 0.949 177.592 176.600 0.071 0.000 1.228 137 E CA -0.086 56.337 56.400 0.038 0.000 0.956 137 E CB 0.639 30.346 29.700 0.011 0.000 1.116 137 E HN 0.219 nan 8.360 nan 0.000 0.507 138 Q N -0.062 119.803 119.800 0.109 0.000 2.279 138 Q HA -0.016 4.324 4.340 -0.000 0.000 0.261 138 Q C 1.458 177.612 176.000 0.257 0.000 0.796 138 Q CA 0.177 56.122 55.803 0.236 0.000 0.971 138 Q CB -0.158 28.703 28.738 0.205 0.000 1.179 138 Q HN 0.432 nan 8.270 nan 0.000 0.505 139 L N 1.210 122.518 121.223 0.142 0.000 2.633 139 L HA 0.117 4.457 4.340 -0.000 0.000 0.235 139 L C 2.052 178.949 176.870 0.045 0.000 1.163 139 L CA 0.887 55.803 54.840 0.127 0.000 0.859 139 L CB -1.200 40.944 42.059 0.142 0.000 0.973 139 L HN 0.359 nan 8.230 nan 0.000 0.451 140 I N -4.203 116.322 120.570 -0.075 0.000 3.605 140 I HA 0.149 4.319 4.170 -0.000 0.000 0.301 140 I C -0.188 175.669 176.117 -0.435 0.000 1.267 140 I CA 0.098 61.237 61.300 -0.268 0.000 1.236 140 I CB -0.658 37.118 38.000 -0.374 0.000 1.010 140 I HN -0.039 nan 8.210 nan 0.000 0.491 141 F N 2.394 122.331 119.950 -0.021 0.000 2.480 141 F HA 0.481 5.008 4.527 -0.000 0.000 0.329 141 F C -1.391 174.397 175.800 -0.020 0.000 1.091 141 F CA -2.463 55.520 58.000 -0.028 0.000 0.972 141 F CB 1.055 40.056 39.000 0.003 0.000 1.150 141 F HN -0.213 nan 8.300 nan 0.000 0.467 142 P HA -0.101 nan 4.420 nan 0.000 0.230 142 P C 0.404 177.755 177.300 0.086 0.000 1.158 142 P CA 1.273 64.421 63.100 0.081 0.000 0.769 142 P CB 0.321 32.050 31.700 0.048 0.000 0.807 143 E N -0.950 119.319 120.200 0.116 0.000 2.400 143 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 143 E C 0.825 177.468 176.600 0.072 0.000 1.012 143 E CA 0.015 56.459 56.400 0.073 0.000 0.875 143 E CB 0.184 29.912 29.700 0.047 0.000 0.859 143 E HN 0.284 nan 8.360 nan 0.000 0.498 144 I N 1.269 121.904 120.570 0.110 0.000 2.740 144 I HA 0.148 4.318 4.170 -0.000 0.000 0.303 144 I C 0.239 176.416 176.117 0.101 0.000 1.044 144 I CA -0.562 60.797 61.300 0.098 0.000 1.064 144 I CB 1.996 40.065 38.000 0.115 0.000 1.249 144 I HN -0.051 nan 8.210 nan 0.000 0.433 145 T N 2.739 117.346 114.554 0.087 0.000 2.688 145 T HA 0.296 4.646 4.350 -0.000 0.000 0.249 145 T C 0.289 175.080 174.700 0.152 0.000 0.944 145 T CA 0.227 62.390 62.100 0.104 0.000 1.058 145 T CB 0.366 69.284 68.868 0.082 0.000 1.673 145 T HN 0.543 nan 8.240 nan 0.000 0.565 146 Y N 0.919 121.228 120.300 0.016 0.000 2.607 146 Y HA 0.195 4.745 4.550 -0.000 0.000 0.276 146 Y C 1.564 177.472 175.900 0.012 0.000 1.117 146 Y CA 0.844 58.951 58.100 0.013 0.000 1.273 146 Y CB 0.018 38.482 38.460 0.007 0.000 1.282 146 Y HN 0.702 nan 8.280 nan 0.000 0.514 147 D N -0.400 119.995 120.400 -0.008 0.000 2.323 147 D HA -0.018 4.622 4.640 -0.000 0.000 0.239 147 D C 1.269 177.524 176.300 -0.075 0.000 1.129 147 D CA 0.473 54.421 54.000 -0.085 0.000 0.865 147 D CB 0.044 40.847 40.800 0.004 0.000 0.913 147 D HN 0.402 nan 8.370 nan 0.000 0.517 148 M N 0.229 119.788 119.600 -0.068 0.000 2.470 148 M HA 0.185 4.665 4.480 -0.000 0.000 0.262 148 M C -0.012 176.253 176.300 -0.059 0.000 1.211 148 M CA -0.051 55.223 55.300 -0.043 0.000 1.125 148 M CB 0.935 33.532 32.600 -0.004 0.000 1.480 148 M HN -0.029 nan 8.290 nan 0.000 0.541 149 V N 0.431 120.291 119.914 -0.090 0.000 3.003 149 V HA 0.470 4.590 4.120 -0.000 0.000 0.305 149 V C -0.020 176.000 176.094 -0.122 0.000 1.078 149 V CA 0.457 62.709 62.300 -0.081 0.000 1.083 149 V CB 1.041 32.833 31.823 -0.052 0.000 1.039 149 V HN 0.624 nan 8.190 nan 0.000 0.481 150 D N 1.326 121.681 120.400 -0.074 0.000 2.097 150 D HA 0.458 5.098 4.640 -0.000 0.000 0.325 150 D C 0.387 176.665 176.300 -0.038 0.000 1.087 150 D CA 0.536 54.496 54.000 -0.067 0.000 0.917 150 D CB 0.474 41.247 40.800 -0.045 0.000 1.784 150 D HN 1.061 nan 8.370 nan 0.000 0.532 151 A N 1.145 123.955 122.820 -0.017 0.000 2.499 151 A HA 0.519 4.839 4.320 -0.000 0.000 0.280 151 A C -0.730 176.863 177.584 0.016 0.000 1.135 151 A CA -0.614 51.424 52.037 0.001 0.000 0.744 151 A CB 0.524 19.527 19.000 0.004 0.000 1.213 151 A HN 0.215 nan 8.150 nan 0.000 0.434 152 L N 2.135 123.374 121.223 0.026 0.000 2.506 152 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 152 L C 0.891 177.783 176.870 0.037 0.000 1.228 152 L CA 0.502 55.366 54.840 0.041 0.000 0.850 152 L CB 0.423 42.512 42.059 0.050 0.000 1.110 152 L HN 0.841 nan 8.230 nan 0.000 0.496 153 R N 2.390 122.918 120.500 0.046 0.000 4.298 153 R HA 0.166 4.506 4.340 -0.000 0.000 0.306 153 R C -0.772 175.565 176.300 0.061 0.000 0.944 153 R CA 0.066 56.191 56.100 0.042 0.000 1.258 153 R CB -0.231 30.088 30.300 0.031 0.000 1.313 153 R HN 0.738 nan 8.270 nan 0.000 0.502 154 G N 2.403 111.240 108.800 0.063 0.000 2.582 154 G HA2 0.641 4.601 3.960 -0.000 0.000 0.232 154 G HA3 0.641 4.601 3.960 -0.000 0.000 0.232 154 G C -0.201 174.743 174.900 0.074 0.000 1.458 154 G CA 0.072 45.226 45.100 0.090 0.000 1.062 154 G HN 0.510 nan 8.290 nan 0.000 0.566 155 M N -1.879 117.770 119.600 0.082 0.000 3.814 155 M HA 0.538 5.018 4.480 -0.000 0.000 0.394 155 M C -2.305 174.024 176.300 0.049 0.000 1.782 155 M CA -0.968 54.366 55.300 0.056 0.000 0.824 155 M CB 0.897 33.532 32.600 0.058 0.000 2.614 155 M HN 0.401 nan 8.290 nan 0.000 0.463 156 D N 0.728 121.147 120.400 0.033 0.000 2.764 156 D HA 0.584 5.224 4.640 -0.000 0.000 0.227 156 D C -1.020 175.285 176.300 0.009 0.000 1.347 156 D CA -0.512 53.497 54.000 0.016 0.000 0.953 156 D CB 0.705 41.495 40.800 -0.016 0.000 1.476 156 D HN 0.945 nan 8.370 nan 0.000 0.585 157 I N -1.031 119.559 120.570 0.033 0.000 2.566 157 I HA 0.892 5.062 4.170 -0.000 0.000 0.303 157 I C -0.707 175.409 176.117 -0.001 0.000 0.983 157 I CA -1.009 60.314 61.300 0.038 0.000 1.235 157 I CB 1.808 39.895 38.000 0.145 0.000 1.386 157 I HN 0.480 nan 8.210 nan 0.000 0.494 158 A N 5.255 128.072 122.820 -0.005 0.000 2.350 158 A HA 0.726 5.046 4.320 -0.000 0.000 0.324 158 A C -0.877 176.725 177.584 0.030 0.000 1.118 158 A CA -0.628 51.403 52.037 -0.011 0.000 0.783 158 A CB 1.758 20.742 19.000 -0.027 0.000 1.236 158 A HN 1.010 nan 8.150 nan 0.000 0.457 159 V N 3.614 123.565 119.914 0.061 0.000 2.524 159 V HA 0.598 4.718 4.120 -0.000 0.000 0.297 159 V C -1.105 175.034 176.094 0.075 0.000 1.035 159 V CA -0.402 61.950 62.300 0.086 0.000 0.867 159 V CB 1.405 33.328 31.823 0.166 0.000 1.004 159 V HN 0.762 nan 8.190 nan 0.000 0.426 160 V N 5.827 125.756 119.914 0.025 0.000 2.481 160 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 160 V C 0.584 176.685 176.094 0.011 0.000 1.042 160 V CA -0.158 62.154 62.300 0.020 0.000 0.928 160 V CB 1.814 33.633 31.823 -0.005 0.000 0.986 160 V HN 0.976 nan 8.190 nan 0.000 0.462 161 T N 2.265 116.835 114.554 0.027 0.000 2.859 161 T HA 0.223 4.573 4.350 -0.000 0.000 0.281 161 T C 1.101 175.802 174.700 0.003 0.000 1.005 161 T CA -0.423 61.686 62.100 0.014 0.000 1.025 161 T CB 1.492 70.373 68.868 0.023 0.000 0.977 161 T HN 0.720 nan 8.240 nan 0.000 0.458 162 T N 1.632 116.185 114.554 -0.001 0.000 3.113 162 T HA 0.186 4.536 4.350 -0.000 0.000 0.263 162 T C 1.156 175.845 174.700 -0.018 0.000 1.143 162 T CA 0.429 62.530 62.100 0.002 0.000 1.090 162 T CB -0.108 68.773 68.868 0.021 0.000 0.922 162 T HN 0.762 nan 8.240 nan 0.000 0.521 163 A N 1.095 123.898 122.820 -0.029 0.000 2.240 163 A HA 0.539 4.859 4.320 -0.000 0.000 0.292 163 A C 0.968 178.529 177.584 -0.038 0.000 1.121 163 A CA -0.587 51.419 52.037 -0.052 0.000 0.851 163 A CB 0.891 19.841 19.000 -0.082 0.000 1.167 163 A HN 0.310 nan 8.150 nan 0.000 0.503 164 E N -0.682 119.488 120.200 -0.051 0.000 2.357 164 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 164 E C 0.660 177.231 176.600 -0.049 0.000 1.022 164 E CA 0.543 56.921 56.400 -0.037 0.000 1.068 164 E CB -0.850 28.833 29.700 -0.028 0.000 1.465 164 E HN 0.807 nan 8.360 nan 0.000 0.503 165 T N 0.660 115.170 114.554 -0.075 0.000 2.791 165 T HA -0.101 4.249 4.350 -0.000 0.000 0.323 165 T C 1.001 175.626 174.700 -0.126 0.000 1.082 165 T CA 0.293 62.341 62.100 -0.087 0.000 1.084 165 T CB 0.821 69.627 68.868 -0.104 0.000 0.992 165 T HN 0.276 nan 8.240 nan 0.000 0.547 166 D N 0.433 120.755 120.400 -0.131 0.000 2.162 166 D HA -0.137 4.503 4.640 -0.000 0.000 0.203 166 D C 1.445 177.532 176.300 -0.355 0.000 0.967 166 D CA 1.016 54.870 54.000 -0.244 0.000 0.840 166 D CB -0.123 40.577 40.800 -0.168 0.000 0.972 166 D HN 0.696 nan 8.370 nan 0.000 0.482 167 E N 1.310 121.374 120.200 -0.226 0.000 2.065 167 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 167 E C 2.197 178.684 176.600 -0.189 0.000 1.016 167 E CA 1.649 57.949 56.400 -0.167 0.000 0.818 167 E CB -0.250 29.417 29.700 -0.055 0.000 0.749 167 E HN 0.516 nan 8.360 nan 0.000 0.453 168 E N 0.164 120.164 120.200 -0.334 0.000 2.038 168 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 168 E C 2.131 178.589 176.600 -0.237 0.000 1.000 168 E CA 1.136 57.246 56.400 -0.484 0.000 0.803 168 E CB -0.281 29.141 29.700 -0.462 0.000 0.750 168 E HN 0.305 nan 8.360 nan 0.000 0.448 169 A N 1.675 124.336 122.820 -0.264 0.000 1.877 169 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 169 A C 2.137 179.472 177.584 -0.415 0.000 1.186 169 A CA 1.898 53.774 52.037 -0.269 0.000 0.620 169 A CB -0.519 18.324 19.000 -0.261 0.000 0.822 169 A HN 0.068 nan 8.150 nan 0.000 0.443 170 R N 0.319 120.392 120.500 -0.712 0.000 2.103 170 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 170 R C 2.059 178.176 176.300 -0.306 0.000 1.142 170 R CA 2.302 57.941 56.100 -0.769 0.000 0.960 170 R CB -0.879 29.016 30.300 -0.675 0.000 0.858 170 R HN 0.412 nan 8.270 nan 0.000 0.439 171 A N 0.331 123.088 122.820 -0.104 0.000 1.872 171 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 171 A C 2.085 179.744 177.584 0.126 0.000 1.187 171 A CA 1.291 53.376 52.037 0.079 0.000 0.614 171 A CB -0.753 18.459 19.000 0.355 0.000 0.826 171 A HN 0.391 nan 8.150 nan 0.000 0.442 172 L N -0.177 121.122 121.223 0.128 0.000 2.042 172 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 172 L C 2.143 179.121 176.870 0.180 0.000 1.076 172 L CA 1.723 56.669 54.840 0.177 0.000 0.749 172 L CB -0.397 41.752 42.059 0.150 0.000 0.893 172 L HN 0.369 nan 8.230 nan 0.000 0.432 173 L N -0.850 120.424 121.223 0.086 0.000 2.068 173 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 173 L C 2.576 179.682 176.870 0.393 0.000 1.076 173 L CA 1.611 56.478 54.840 0.045 0.000 0.753 173 L CB -0.679 41.150 42.059 -0.383 0.000 0.910 173 L HN 0.398 nan 8.230 nan 0.000 0.439 174 E N 0.429 120.875 120.200 0.409 0.000 2.160 174 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 174 E C 2.387 179.182 176.600 0.325 0.000 0.991 174 E CA 0.839 57.522 56.400 0.472 0.000 0.810 174 E CB 0.039 29.899 29.700 0.265 0.000 0.742 174 E HN 0.413 nan 8.360 nan 0.000 0.466 175 L N 0.341 121.717 121.223 0.254 0.000 2.191 175 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 175 L C 1.939 178.962 176.870 0.254 0.000 1.103 175 L CA 0.671 55.639 54.840 0.214 0.000 0.769 175 L CB -0.049 42.125 42.059 0.191 0.000 0.908 175 L HN 0.252 nan 8.230 nan 0.000 0.438 176 L N -0.762 120.671 121.223 0.350 0.000 2.611 176 L HA 0.153 4.493 4.340 -0.000 0.000 0.229 176 L C 1.250 178.305 176.870 0.308 0.000 1.137 176 L CA 0.459 55.521 54.840 0.369 0.000 0.901 176 L CB -0.167 42.197 42.059 0.508 0.000 1.098 176 L HN 0.438 nan 8.230 nan 0.000 0.456 177 G N -0.458 108.520 108.800 0.297 0.000 2.132 177 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.234 177 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.234 177 G C 0.064 175.066 174.900 0.169 0.000 0.989 177 G CA -0.610 44.607 45.100 0.195 0.000 0.676 177 G HN 0.149 nan 8.290 nan 0.000 0.522 178 F N 2.931 122.966 119.950 0.141 0.000 2.557 178 F HA 0.293 4.820 4.527 -0.000 0.000 0.384 178 F C -0.597 175.152 175.800 -0.084 0.000 1.057 178 F CA -1.139 56.871 58.000 0.015 0.000 1.169 178 F CB 0.500 39.521 39.000 0.035 0.000 1.070 178 F HN 0.004 nan 8.300 nan 0.000 0.554 179 P HA 0.055 nan 4.420 nan 0.000 0.268 179 P C -0.925 176.233 177.300 -0.238 0.000 1.208 179 P CA 0.280 63.405 63.100 0.042 0.000 0.777 179 P CB 0.591 32.432 31.700 0.236 0.000 0.875 180 F N 0.375 120.402 119.950 0.129 0.000 2.573 180 F HA 0.353 4.880 4.527 -0.000 0.000 0.316 180 F C 0.929 176.741 175.800 0.020 0.000 1.148 180 F CA -0.826 57.221 58.000 0.079 0.000 0.940 180 F CB 2.321 41.384 39.000 0.105 0.000 1.214 180 F HN 0.111 nan 8.300 nan 0.000 0.448 181 R N 4.650 125.237 120.500 0.145 0.000 2.419 181 R HA 0.245 4.585 4.340 -0.000 0.000 0.305 181 R C -0.009 176.356 176.300 0.108 0.000 1.242 181 R CA -0.223 55.913 56.100 0.059 0.000 1.105 181 R CB 0.196 30.471 30.300 -0.043 0.000 1.116 181 R HN 0.644 nan 8.270 nan 0.000 0.523 182 K N 0.000 120.461 120.400 0.102 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.334 56.287 0.078 0.000 0.838 182 K CB 0.000 32.536 32.500 0.060 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543