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 2wrl_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 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.100 63.100 0.000 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 L N -0.276 120.947 121.223 -0.000 0.000 5.234 3 L HA 0.204 4.544 4.340 -0.000 0.000 0.532 3 L C -1.159 175.710 176.870 -0.001 0.000 0.771 3 L CA 1.550 56.395 54.840 0.008 0.000 2.180 3 L CB -0.416 41.658 42.059 0.025 0.000 1.966 3 L HN 0.789 nan 8.230 nan 0.000 0.597 4 D N 0.435 120.821 120.400 -0.025 0.000 11.055 4 D HA -0.159 4.481 4.640 -0.000 0.000 0.361 4 D C -0.897 175.383 176.300 -0.034 0.000 3.064 4 D CA 1.237 55.211 54.000 -0.042 0.000 2.586 4 D CB -0.312 40.475 40.800 -0.022 0.000 1.099 4 D HN 0.112 nan 8.370 nan 0.000 0.924 5 V N 1.019 120.900 119.914 -0.054 0.000 3.077 5 V HA 0.590 4.710 4.120 -0.000 0.000 0.299 5 V C 1.457 177.554 176.094 0.004 0.000 1.276 5 V CA -0.260 62.038 62.300 -0.002 0.000 0.993 5 V CB 1.163 33.009 31.823 0.038 0.000 1.076 5 V HN 1.039 nan 8.190 nan 0.000 0.434 6 A N 2.560 125.406 122.820 0.043 0.000 1.903 6 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 6 A C 1.782 179.405 177.584 0.065 0.000 1.191 6 A CA 2.415 54.481 52.037 0.048 0.000 0.638 6 A CB -0.489 18.545 19.000 0.056 0.000 0.823 6 A HN 0.773 nan 8.150 nan 0.000 0.451 7 L N -1.490 119.804 121.223 0.119 0.000 2.027 7 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 7 L C 2.507 179.384 176.870 0.012 0.000 1.074 7 L CA 1.627 56.586 54.840 0.199 0.000 0.745 7 L CB -0.483 41.850 42.059 0.456 0.000 0.898 7 L HN 0.322 nan 8.230 nan 0.000 0.433 8 K N 0.696 120.942 120.400 -0.257 0.000 2.023 8 K HA -0.312 4.008 4.320 -0.000 0.000 0.227 8 K C 2.186 178.650 176.600 -0.226 0.000 1.054 8 K CA 2.165 58.083 56.287 -0.616 0.000 0.977 8 K CB -0.383 31.877 32.500 -0.400 0.000 0.733 8 K HN -0.001 nan 8.250 nan 0.000 0.451 9 R N -0.194 120.278 120.500 -0.048 0.000 2.061 9 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 9 R C 2.202 178.530 176.300 0.047 0.000 1.140 9 R CA 1.989 58.118 56.100 0.049 0.000 0.940 9 R CB -0.381 29.934 30.300 0.025 0.000 0.839 9 R HN 0.089 nan 8.270 nan 0.000 0.429 10 K N -0.024 120.402 120.400 0.044 0.000 2.049 10 K HA -0.283 4.037 4.320 -0.000 0.000 0.219 10 K C 1.922 178.569 176.600 0.079 0.000 1.056 10 K CA 2.261 58.589 56.287 0.067 0.000 0.946 10 K CB -1.044 31.513 32.500 0.094 0.000 0.723 10 K HN 0.306 nan 8.250 nan 0.000 0.453 11 Y N -0.121 120.157 120.300 -0.037 0.000 2.040 11 Y HA -0.334 4.216 4.550 -0.000 0.000 0.275 11 Y C 1.881 177.724 175.900 -0.095 0.000 1.171 11 Y CA 2.207 60.269 58.100 -0.064 0.000 1.123 11 Y CB -1.045 37.349 38.460 -0.110 0.000 0.963 11 Y HN 0.271 nan 8.280 nan 0.000 0.493 12 Y N 1.056 121.135 120.300 -0.368 0.000 2.044 12 Y HA -0.242 4.308 4.550 -0.000 0.000 0.264 12 Y C 1.631 177.367 175.900 -0.274 0.000 1.111 12 Y CA 1.307 59.134 58.100 -0.455 0.000 1.088 12 Y CB -0.709 37.592 38.460 -0.266 0.000 0.981 12 Y HN 0.248 nan 8.280 nan 0.000 0.478 13 E N 1.616 121.838 120.200 0.038 0.000 1.858 13 E HA 0.057 4.407 4.350 -0.000 0.000 0.278 13 E C -0.322 176.274 176.600 -0.007 0.000 1.172 13 E CA 0.388 56.788 56.400 -0.001 0.000 1.127 13 E CB 0.312 30.014 29.700 0.003 0.000 1.084 13 E HN 0.602 nan 8.360 nan 0.000 0.455 14 E N 0.405 120.590 120.200 -0.024 0.000 2.095 14 E HA -0.145 4.205 4.350 -0.000 0.000 0.280 14 E C 1.169 177.766 176.600 -0.006 0.000 1.061 14 E CA 0.471 56.870 56.400 -0.002 0.000 2.079 14 E CB -0.502 29.210 29.700 0.020 0.000 2.897 14 E HN 0.183 nan 8.360 nan 0.000 1.111 15 V N 2.882 122.784 119.914 -0.021 0.000 2.220 15 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 15 V C 2.299 178.377 176.094 -0.027 0.000 1.056 15 V CA 2.419 64.723 62.300 0.008 0.000 1.016 15 V CB -0.730 31.128 31.823 0.060 0.000 0.639 15 V HN 0.278 nan 8.190 nan 0.000 0.446 16 R N 0.218 120.627 120.500 -0.152 0.000 2.154 16 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 16 R C 0.472 176.781 176.300 0.016 0.000 1.121 16 R CA 2.730 58.778 56.100 -0.087 0.000 0.915 16 R CB -2.500 27.728 30.300 -0.120 0.000 0.856 16 R HN 0.506 nan 8.270 nan 0.000 0.431 17 P HA -0.145 nan 4.420 nan 0.000 0.215 17 P C 1.151 178.483 177.300 0.055 0.000 1.157 17 P CA 1.333 64.452 63.100 0.032 0.000 0.863 17 P CB -0.061 31.646 31.700 0.011 0.000 0.787 18 E N 0.543 120.773 120.200 0.051 0.000 2.097 18 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 18 E C 2.200 178.868 176.600 0.114 0.000 1.000 18 E CA 1.324 57.764 56.400 0.067 0.000 0.804 18 E CB -1.307 28.431 29.700 0.064 0.000 0.740 18 E HN 0.195 nan 8.360 nan 0.000 0.454 19 L N -0.107 121.210 121.223 0.157 0.000 2.156 19 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 19 L C 2.434 179.483 176.870 0.298 0.000 1.095 19 L CA 0.683 55.688 54.840 0.275 0.000 0.770 19 L CB -0.368 41.853 42.059 0.269 0.000 0.914 19 L HN 0.214 nan 8.230 nan 0.000 0.439 20 I N -0.406 120.297 120.570 0.221 0.000 2.045 20 I HA -0.364 3.806 4.170 -0.000 0.000 0.233 20 I C 2.750 178.880 176.117 0.022 0.000 1.048 20 I CA 1.294 62.685 61.300 0.152 0.000 1.313 20 I CB -0.542 37.532 38.000 0.122 0.000 1.043 20 I HN 0.257 nan 8.210 nan 0.000 0.393 21 R N 0.559 121.079 120.500 0.033 0.000 2.208 21 R HA -0.279 4.061 4.340 -0.000 0.000 0.262 21 R C 2.485 178.762 176.300 -0.038 0.000 1.166 21 R CA 1.815 57.914 56.100 -0.003 0.000 0.987 21 R CB -0.217 30.089 30.300 0.009 0.000 0.887 21 R HN 0.286 nan 8.270 nan 0.000 0.459 22 R N -0.162 120.331 120.500 -0.012 0.000 2.062 22 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 22 R C 2.270 178.429 176.300 -0.235 0.000 1.214 22 R CA 1.778 57.804 56.100 -0.122 0.000 0.951 22 R CB -1.076 29.173 30.300 -0.085 0.000 0.804 22 R HN 0.142 nan 8.270 nan 0.000 0.473 23 F N 0.191 119.989 119.950 -0.252 0.000 2.126 23 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 23 F C 1.340 176.835 175.800 -0.508 0.000 1.096 23 F CA 1.318 59.084 58.000 -0.390 0.000 1.255 23 F CB -0.807 37.888 39.000 -0.508 0.000 0.997 23 F HN 0.518 nan 8.300 nan 0.000 0.479 24 G N -0.151 108.378 108.800 -0.453 0.000 3.292 24 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.636 24 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.636 24 G C -1.079 173.587 174.900 -0.391 0.000 1.069 24 G CA -0.939 43.973 45.100 -0.313 0.000 0.890 24 G HN 0.168 nan 8.290 nan 0.000 0.427 25 Y N 1.049 121.399 120.300 0.082 0.000 2.587 25 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 25 Y C 1.430 177.361 175.900 0.052 0.000 1.065 25 Y CA -1.017 57.122 58.100 0.066 0.000 1.126 25 Y CB 1.299 39.790 38.460 0.052 0.000 1.279 25 Y HN 0.458 nan 8.280 nan 0.000 0.489 26 Q N -0.054 119.895 119.800 0.249 0.000 2.389 26 Q HA 0.145 4.485 4.340 -0.000 0.000 0.198 26 Q C -0.152 175.932 176.000 0.140 0.000 0.967 26 Q CA 0.459 56.353 55.803 0.152 0.000 0.863 26 Q CB -0.150 28.663 28.738 0.125 0.000 0.987 26 Q HN 0.546 nan 8.270 nan 0.000 0.557 27 N N 0.957 119.747 118.700 0.150 0.000 2.445 27 N HA 0.109 4.849 4.740 -0.000 0.000 0.264 27 N C 0.950 176.518 175.510 0.097 0.000 1.227 27 N CA -0.007 53.137 53.050 0.156 0.000 0.963 27 N CB 1.631 40.244 38.487 0.210 0.000 1.188 27 N HN -0.099 nan 8.380 nan 0.000 0.491 28 V N -0.090 119.862 119.914 0.063 0.000 3.573 28 V HA 0.011 4.131 4.120 -0.000 0.000 0.270 28 V C 0.486 176.301 176.094 -0.466 0.000 1.221 28 V CA 0.729 62.896 62.300 -0.222 0.000 1.163 28 V CB -0.758 30.856 31.823 -0.347 0.000 0.847 28 V HN 0.645 nan 8.190 nan 0.000 0.468 29 W N -0.576 120.700 121.300 -0.040 0.000 2.870 29 W HA 0.340 5.000 4.660 0.000 0.000 0.358 29 W C 1.951 178.395 176.519 -0.124 0.000 1.043 29 W CA -0.449 56.863 57.345 -0.055 0.000 1.692 29 W CB 0.246 29.692 29.460 -0.023 0.000 1.100 29 W HN 0.139 nan 8.180 nan 0.000 0.557 30 E N 0.722 120.926 120.200 0.006 0.000 2.358 30 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 30 E C 0.638 176.848 176.600 -0.650 0.000 1.010 30 E CA 0.273 56.580 56.400 -0.155 0.000 0.856 30 E CB 0.361 30.055 29.700 -0.011 0.000 0.795 30 E HN -0.074 nan 8.360 nan 0.000 0.504 31 V N 2.823 122.321 119.914 -0.692 0.000 2.498 31 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 31 V C -2.400 173.463 176.094 -0.385 0.000 1.048 31 V CA -2.341 59.425 62.300 -0.890 0.000 0.967 31 V CB 1.294 32.848 31.823 -0.448 0.000 0.988 31 V HN 0.074 nan 8.190 nan 0.000 0.473 32 P HA 0.379 nan 4.420 nan 0.000 0.272 32 P C -1.453 175.857 177.300 0.016 0.000 1.223 32 P CA -0.315 62.713 63.100 -0.120 0.000 0.784 32 P CB 0.747 32.367 31.700 -0.134 0.000 0.923 33 R N 0.949 121.476 120.500 0.045 0.000 2.604 33 R HA 0.412 4.752 4.340 -0.000 0.000 0.270 33 R C -0.820 175.456 176.300 -0.039 0.000 1.052 33 R CA -0.951 55.204 56.100 0.091 0.000 0.902 33 R CB 0.057 30.481 30.300 0.207 0.000 1.233 33 R HN 0.198 nan 8.270 nan 0.000 0.455 34 L N 0.378 121.488 121.223 -0.189 0.000 2.525 34 L HA 0.205 4.545 4.340 -0.000 0.000 0.278 34 L C 1.338 178.123 176.870 -0.141 0.000 1.218 34 L CA 0.319 55.025 54.840 -0.224 0.000 0.878 34 L CB 0.130 41.934 42.059 -0.426 0.000 1.127 34 L HN 0.874 nan 8.230 nan 0.000 0.492 35 E N 1.832 121.975 120.200 -0.095 0.000 2.162 35 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 35 E C -0.151 176.410 176.600 -0.065 0.000 0.953 35 E CA 0.577 56.950 56.400 -0.045 0.000 0.849 35 E CB 0.536 30.226 29.700 -0.018 0.000 0.810 35 E HN 0.793 nan 8.360 nan 0.000 0.470 36 K N -1.652 118.690 120.400 -0.097 0.000 2.660 36 K HA 0.409 4.729 4.320 -0.000 0.000 0.285 36 K C -1.739 174.791 176.600 -0.117 0.000 0.997 36 K CA -0.891 55.334 56.287 -0.103 0.000 0.861 36 K CB 1.729 34.189 32.500 -0.066 0.000 1.469 36 K HN -0.113 nan 8.250 nan 0.000 0.395 37 V N 2.037 121.870 119.914 -0.135 0.000 2.525 37 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 37 V C -0.625 175.367 176.094 -0.171 0.000 1.034 37 V CA -0.553 61.664 62.300 -0.138 0.000 0.863 37 V CB 1.833 33.569 31.823 -0.145 0.000 0.999 37 V HN 0.654 nan 8.190 nan 0.000 0.423 38 V N 4.672 124.504 119.914 -0.137 0.000 3.093 38 V HA 0.747 4.867 4.120 -0.000 0.000 0.320 38 V C -0.310 175.695 176.094 -0.148 0.000 1.093 38 V CA -0.969 61.246 62.300 -0.140 0.000 1.016 38 V CB 1.948 33.715 31.823 -0.095 0.000 1.096 38 V HN 0.808 nan 8.190 nan 0.000 0.452 39 I N -0.672 119.815 120.570 -0.138 0.000 2.610 39 I HA 0.591 4.761 4.170 -0.000 0.000 0.289 39 I C -1.182 174.892 176.117 -0.073 0.000 1.163 39 I CA -0.520 60.715 61.300 -0.108 0.000 1.044 39 I CB 1.893 39.801 38.000 -0.152 0.000 1.251 39 I HN 0.814 nan 8.210 nan 0.000 0.424 40 N N 4.310 122.981 118.700 -0.048 0.000 2.258 40 N HA 0.418 5.158 4.740 -0.000 0.000 0.299 40 N C -0.296 175.198 175.510 -0.026 0.000 1.047 40 N CA -0.510 52.516 53.050 -0.040 0.000 0.814 40 N CB 2.464 40.926 38.487 -0.042 0.000 1.413 40 N HN 0.781 nan 8.380 nan 0.000 0.478 41 Q N 1.924 121.710 119.800 -0.023 0.000 2.471 41 Q HA 0.180 4.520 4.340 -0.000 0.000 0.241 41 Q C 1.317 177.302 176.000 -0.025 0.000 0.886 41 Q CA 0.573 56.367 55.803 -0.017 0.000 0.953 41 Q CB 0.587 29.321 28.738 -0.007 0.000 1.108 41 Q HN 0.968 nan 8.270 nan 0.000 0.575 42 G N 1.653 110.436 108.800 -0.027 0.000 2.650 42 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.245 42 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.245 42 G C 0.777 175.659 174.900 -0.031 0.000 1.044 42 G CA 0.983 46.065 45.100 -0.031 0.000 0.669 42 G HN 0.183 nan 8.290 nan 0.000 0.548 43 L N -1.698 119.507 121.223 -0.030 0.000 4.830 43 L HA -0.297 4.043 4.340 -0.000 0.000 0.053 43 L C 2.380 179.227 176.870 -0.039 0.000 3.209 43 L CA 3.671 58.494 54.840 -0.029 0.000 1.500 43 L CB -1.939 40.108 42.059 -0.019 0.000 2.957 43 L HN 2.168 nan 8.230 nan 0.000 0.877 44 G N -1.613 107.170 108.800 -0.030 0.000 2.870 44 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 44 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 44 G C 0.024 174.916 174.900 -0.012 0.000 0.973 44 G CA 0.227 45.309 45.100 -0.031 0.000 0.807 44 G HN 0.542 nan 8.290 nan 0.000 0.573 45 E N 1.166 121.361 120.200 -0.010 0.000 2.346 45 E HA 0.592 4.942 4.350 -0.000 0.000 0.317 45 E C 1.100 177.702 176.600 0.003 0.000 1.404 45 E CA 0.437 56.837 56.400 -0.000 0.000 1.534 45 E CB 0.489 30.187 29.700 -0.003 0.000 1.309 45 E HN 0.612 nan 8.360 nan 0.000 0.499 46 A N 1.025 123.849 122.820 0.007 0.000 2.141 46 A HA 0.101 4.421 4.320 -0.000 0.000 0.201 46 A C 1.158 178.751 177.584 0.014 0.000 1.344 46 A CA 0.013 52.055 52.037 0.008 0.000 0.971 46 A CB 0.304 19.307 19.000 0.005 0.000 1.035 46 A HN 0.123 nan 8.150 nan 0.000 0.480 47 K N 1.551 121.966 120.400 0.024 0.000 2.415 47 K HA 0.087 4.407 4.320 -0.000 0.000 0.263 47 K C 0.484 177.097 176.600 0.023 0.000 1.121 47 K CA 0.417 56.723 56.287 0.032 0.000 0.808 47 K CB -0.248 32.284 32.500 0.053 0.000 1.032 47 K HN 0.535 nan 8.250 nan 0.000 0.507 48 E N 0.373 120.587 120.200 0.024 0.000 2.552 48 E HA -0.169 4.181 4.350 -0.000 0.000 0.269 48 E C -0.026 176.581 176.600 0.013 0.000 1.287 48 E CA 0.881 57.291 56.400 0.016 0.000 1.120 48 E CB -0.021 29.688 29.700 0.015 0.000 1.010 48 E HN 0.517 nan 8.360 nan 0.000 0.489 49 D N -1.025 119.380 120.400 0.009 0.000 3.028 49 D HA -0.238 4.402 4.640 -0.000 0.000 0.207 49 D C -0.892 175.411 176.300 0.005 0.000 1.100 49 D CA 1.231 55.235 54.000 0.007 0.000 0.995 49 D CB -0.910 39.895 40.800 0.008 0.000 1.108 49 D HN 0.799 nan 8.370 nan 0.000 0.421 50 A N -0.503 122.320 122.820 0.006 0.000 1.799 50 A HA -0.181 4.139 4.320 -0.000 0.000 0.229 50 A C 0.043 177.629 177.584 0.004 0.000 1.331 50 A CA 1.021 53.060 52.037 0.004 0.000 0.677 50 A CB -0.373 18.629 19.000 0.003 0.000 1.174 50 A HN 0.247 nan 8.150 nan 0.000 0.240 51 R N 2.018 122.521 120.500 0.005 0.000 2.357 51 R HA 0.632 4.972 4.340 -0.000 0.000 0.296 51 R C 0.875 177.175 176.300 0.001 0.000 1.052 51 R CA -0.450 55.652 56.100 0.003 0.000 0.988 51 R CB 0.702 31.005 30.300 0.005 0.000 1.025 51 R HN 0.676 nan 8.270 nan 0.000 0.469 52 I N 1.391 121.961 120.570 -0.000 0.000 4.987 52 I HA 0.062 4.232 4.170 -0.000 0.000 0.240 52 I C 1.130 177.245 176.117 -0.003 0.000 0.946 52 I CA -0.189 61.111 61.300 -0.002 0.000 2.026 52 I CB -0.642 37.357 38.000 -0.002 0.000 1.509 52 I HN 0.333 nan 8.210 nan 0.000 0.472 53 L N 1.942 123.163 121.223 -0.003 0.000 3.839 53 L HA -0.230 4.110 4.340 -0.000 0.000 0.416 53 L C 1.250 178.117 176.870 -0.005 0.000 1.195 53 L CA 0.706 55.543 54.840 -0.004 0.000 0.946 53 L CB -2.091 39.965 42.059 -0.005 0.000 1.891 53 L HN 0.594 nan 8.230 nan 0.000 0.963 54 E N -0.373 119.824 120.200 -0.005 0.000 2.435 54 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 54 E C 1.955 178.551 176.600 -0.006 0.000 1.029 54 E CA 0.589 56.986 56.400 -0.006 0.000 0.865 54 E CB 0.331 30.028 29.700 -0.005 0.000 0.833 54 E HN 0.482 nan 8.360 nan 0.000 0.510 55 K N 1.500 121.898 120.400 -0.005 0.000 2.099 55 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 55 K C 1.965 178.563 176.600 -0.003 0.000 1.047 55 K CA 1.111 57.395 56.287 -0.004 0.000 0.963 55 K CB -0.177 32.322 32.500 -0.003 0.000 0.759 55 K HN 0.012 nan 8.250 nan 0.000 0.451 56 A N 1.257 124.076 122.820 -0.003 0.000 2.194 56 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 56 A C 2.201 179.784 177.584 -0.001 0.000 1.162 56 A CA 1.970 54.007 52.037 0.000 0.000 0.674 56 A CB -0.543 18.456 19.000 -0.001 0.000 0.789 56 A HN 0.552 nan 8.150 nan 0.000 0.470 57 A N -0.105 122.711 122.820 -0.005 0.000 1.871 57 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 57 A C 2.054 179.630 177.584 -0.014 0.000 1.207 57 A CA 1.338 53.369 52.037 -0.010 0.000 0.620 57 A CB -0.449 18.544 19.000 -0.012 0.000 0.860 57 A HN 0.597 nan 8.150 nan 0.000 0.450 58 Q N 1.261 121.054 119.800 -0.012 0.000 2.369 58 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 58 Q C 1.506 177.497 176.000 -0.015 0.000 0.963 58 Q CA 1.813 57.608 55.803 -0.014 0.000 0.894 58 Q CB -0.747 27.985 28.738 -0.011 0.000 0.965 58 Q HN 0.830 nan 8.270 nan 0.000 0.475 59 E N 0.588 120.783 120.200 -0.009 0.000 2.150 59 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 59 E C 1.782 178.369 176.600 -0.021 0.000 0.985 59 E CA 0.831 57.228 56.400 -0.006 0.000 0.814 59 E CB -0.327 29.378 29.700 0.009 0.000 0.752 59 E HN 0.408 nan 8.360 nan 0.000 0.466 60 L N 0.864 122.074 121.223 -0.022 0.000 2.349 60 L HA -0.090 4.250 4.340 -0.000 0.000 0.220 60 L C 2.223 179.049 176.870 -0.073 0.000 1.130 60 L CA 1.623 56.436 54.840 -0.045 0.000 0.791 60 L CB -1.020 41.022 42.059 -0.028 0.000 0.918 60 L HN 0.293 nan 8.230 nan 0.000 0.444 61 A N -0.111 122.678 122.820 -0.051 0.000 1.854 61 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 61 A C 2.050 179.604 177.584 -0.051 0.000 1.192 61 A CA 1.193 53.202 52.037 -0.047 0.000 0.611 61 A CB -0.473 18.509 19.000 -0.030 0.000 0.832 61 A HN 0.390 nan 8.150 nan 0.000 0.442 62 L N 0.574 121.768 121.223 -0.047 0.000 2.081 62 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 62 L C 2.288 179.111 176.870 -0.078 0.000 1.080 62 L CA 1.906 56.719 54.840 -0.044 0.000 0.754 62 L CB -1.053 40.988 42.059 -0.030 0.000 0.893 62 L HN 0.635 nan 8.230 nan 0.000 0.433 63 I N -4.669 115.808 120.570 -0.155 0.000 3.291 63 I HA -0.054 4.116 4.170 -0.000 0.000 0.279 63 I C 2.039 178.079 176.117 -0.129 0.000 1.294 63 I CA 1.254 62.369 61.300 -0.307 0.000 1.428 63 I CB -0.545 36.996 38.000 -0.765 0.000 1.070 63 I HN 0.277 nan 8.210 nan 0.000 0.478 64 T N -0.529 113.993 114.554 -0.052 0.000 3.075 64 T HA 0.408 4.758 4.350 -0.000 0.000 0.251 64 T C 1.468 176.180 174.700 0.020 0.000 0.979 64 T CA 0.984 63.095 62.100 0.018 0.000 1.033 64 T CB 0.179 69.007 68.868 -0.066 0.000 1.104 64 T HN 0.546 nan 8.240 nan 0.000 0.473 65 G N 1.033 109.830 108.800 -0.006 0.000 2.232 65 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.226 65 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.226 65 G C 0.093 174.992 174.900 -0.002 0.000 0.996 65 G CA 0.507 45.609 45.100 0.004 0.000 0.626 65 G HN 0.758 nan 8.290 nan 0.000 0.509 66 Q N -0.292 119.499 119.800 -0.015 0.000 2.527 66 Q HA 0.695 5.035 4.340 -0.000 0.000 0.220 66 Q C -0.402 175.582 176.000 -0.027 0.000 1.014 66 Q CA -0.870 54.921 55.803 -0.020 0.000 0.978 66 Q CB 0.952 29.672 28.738 -0.032 0.000 1.245 66 Q HN 0.060 nan 8.270 nan 0.000 0.513 67 K N 0.990 121.374 120.400 -0.028 0.000 2.259 67 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 67 K C -2.709 173.870 176.600 -0.034 0.000 0.936 67 K CA -2.019 54.251 56.287 -0.028 0.000 0.810 67 K CB 1.480 33.969 32.500 -0.019 0.000 1.143 67 K HN 0.374 nan 8.250 nan 0.000 0.427 68 P HA 0.277 nan 4.420 nan 0.000 0.279 68 P C -1.479 175.804 177.300 -0.029 0.000 1.239 68 P CA -0.443 62.635 63.100 -0.036 0.000 0.789 68 P CB 1.156 32.835 31.700 -0.034 0.000 0.933 69 A N 2.812 125.614 122.820 -0.031 0.000 2.317 69 A HA 0.484 4.804 4.320 -0.000 0.000 0.327 69 A C -0.383 177.187 177.584 -0.024 0.000 1.178 69 A CA -0.671 51.351 52.037 -0.026 0.000 0.817 69 A CB 0.658 19.642 19.000 -0.027 0.000 1.189 69 A HN 0.366 nan 8.150 nan 0.000 0.489 70 V N 2.345 122.247 119.914 -0.019 0.000 2.508 70 V HA 0.353 4.473 4.120 -0.000 0.000 0.281 70 V C 0.956 177.040 176.094 -0.017 0.000 1.041 70 V CA 0.247 62.537 62.300 -0.017 0.000 1.016 70 V CB 1.096 32.911 31.823 -0.013 0.000 0.984 70 V HN 0.998 nan 8.190 nan 0.000 0.478 71 T N 6.187 120.730 114.554 -0.018 0.000 2.948 71 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 71 T C -0.344 174.347 174.700 -0.015 0.000 1.019 71 T CA -0.669 61.420 62.100 -0.018 0.000 1.013 71 T CB 0.921 69.776 68.868 -0.022 0.000 1.117 71 T HN 0.718 nan 8.240 nan 0.000 0.533 72 R N 0.734 121.226 120.500 -0.013 0.000 2.725 72 R HA 0.694 5.034 4.340 -0.000 0.000 0.277 72 R C -0.724 175.570 176.300 -0.010 0.000 0.987 72 R CA -0.962 55.132 56.100 -0.010 0.000 0.901 72 R CB 1.899 32.194 30.300 -0.008 0.000 1.207 72 R HN 0.747 nan 8.270 nan 0.000 0.463 73 A N 1.830 124.645 122.820 -0.008 0.000 2.313 73 A HA 0.275 4.595 4.320 -0.000 0.000 0.261 73 A C 0.160 177.741 177.584 -0.004 0.000 1.090 73 A CA -0.075 51.958 52.037 -0.007 0.000 0.807 73 A CB 0.562 19.560 19.000 -0.004 0.000 1.055 73 A HN 0.789 nan 8.150 nan 0.000 0.492 74 K N 0.513 120.911 120.400 -0.004 0.000 2.312 74 K HA 0.149 4.469 4.320 -0.000 0.000 0.223 74 K C 1.593 178.194 176.600 0.001 0.000 1.043 74 K CA 0.349 56.634 56.287 -0.002 0.000 0.981 74 K CB -0.285 32.213 32.500 -0.004 0.000 1.142 74 K HN 0.601 nan 8.250 nan 0.000 0.463 75 K N 0.862 121.264 120.400 0.002 0.000 1.998 75 K HA -0.042 4.278 4.320 -0.000 0.000 0.224 75 K C -0.035 176.571 176.600 0.010 0.000 1.006 75 K CA 1.507 57.797 56.287 0.006 0.000 1.051 75 K CB -0.180 32.324 32.500 0.006 0.000 0.803 75 K HN 0.462 nan 8.250 nan 0.000 0.450 76 S N -1.013 114.696 115.700 0.016 0.000 2.804 76 S HA 0.143 4.613 4.470 -0.000 0.000 0.296 76 S C -0.943 173.679 174.600 0.036 0.000 0.865 76 S CA -0.920 57.294 58.200 0.024 0.000 0.809 76 S CB -0.388 62.823 63.200 0.019 0.000 1.011 76 S HN 0.299 nan 8.310 nan 0.000 0.495 77 I N 3.928 124.532 120.570 0.056 0.000 2.318 77 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 77 I C 1.851 178.013 176.117 0.075 0.000 1.127 77 I CA -0.280 61.072 61.300 0.087 0.000 1.243 77 I CB 0.408 38.505 38.000 0.162 0.000 1.498 77 I HN 0.920 nan 8.210 nan 0.000 0.535 78 S N 3.180 118.904 115.700 0.040 0.000 2.380 78 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 78 S C 1.530 176.131 174.600 0.002 0.000 1.043 78 S CA 1.838 60.048 58.200 0.016 0.000 1.038 78 S CB -0.402 62.801 63.200 0.004 0.000 0.872 78 S HN 0.631 nan 8.310 nan 0.000 0.456 79 N N 0.563 119.272 118.700 0.015 0.000 2.364 79 N HA 0.105 4.845 4.740 -0.000 0.000 0.183 79 N C -0.330 175.138 175.510 -0.070 0.000 1.022 79 N CA 0.890 53.928 53.050 -0.020 0.000 0.883 79 N CB -0.206 38.302 38.487 0.035 0.000 0.965 79 N HN 0.507 nan 8.380 nan 0.000 0.438 80 F N 0.677 120.625 119.950 -0.005 0.000 2.824 80 F HA 0.271 4.798 4.527 -0.000 0.000 0.368 80 F C -0.128 175.669 175.800 -0.005 0.000 1.398 80 F CA -0.782 57.215 58.000 -0.005 0.000 1.142 80 F CB 0.159 39.156 39.000 -0.005 0.000 1.997 80 F HN -0.267 nan 8.300 nan 0.000 0.598 81 K N 0.365 120.840 120.400 0.126 0.000 2.529 81 K HA -0.261 4.059 4.320 -0.000 0.000 0.233 81 K C 0.083 176.728 176.600 0.076 0.000 1.460 81 K CA 0.939 57.277 56.287 0.084 0.000 0.862 81 K CB -0.338 32.212 32.500 0.084 0.000 0.776 81 K HN 0.521 nan 8.250 nan 0.000 0.967 82 L N 1.037 122.290 121.223 0.051 0.000 4.301 82 L HA -0.320 4.020 4.340 -0.000 0.000 0.563 82 L C 0.365 177.254 176.870 0.032 0.000 1.000 82 L CA 0.708 55.569 54.840 0.035 0.000 0.787 82 L CB -0.140 41.938 42.059 0.032 0.000 0.567 82 L HN 0.489 nan 8.230 nan 0.000 1.010 83 R N 3.888 124.402 120.500 0.022 0.000 2.917 83 R HA 0.510 4.850 4.340 -0.000 0.000 0.220 83 R C -0.061 176.246 176.300 0.012 0.000 1.485 83 R CA -0.742 55.369 56.100 0.018 0.000 1.037 83 R CB 0.056 30.365 30.300 0.015 0.000 1.929 83 R HN 0.333 nan 8.270 nan 0.000 0.526 84 K N 1.189 121.594 120.400 0.009 0.000 3.264 84 K HA -0.270 4.050 4.320 -0.000 0.000 0.267 84 K C 0.762 177.365 176.600 0.004 0.000 0.886 84 K CA 0.580 56.871 56.287 0.005 0.000 0.665 84 K CB -2.347 30.156 32.500 0.004 0.000 1.447 84 K HN 0.905 nan 8.250 nan 0.000 0.464 85 G N 1.642 110.444 108.800 0.004 0.000 2.627 85 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.312 85 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.312 85 G C 0.499 175.400 174.900 0.002 0.000 1.299 85 G CA 0.684 45.785 45.100 0.002 0.000 0.989 85 G HN 1.104 nan 8.290 nan 0.000 0.547 86 M N -0.200 119.400 119.600 0.000 0.000 2.297 86 M HA -0.172 4.308 4.480 -0.000 0.000 0.200 86 M C -2.020 174.281 176.300 0.001 0.000 0.414 86 M CA 1.865 57.165 55.300 0.000 0.000 0.449 86 M CB -1.067 31.534 32.600 0.001 0.000 1.436 86 M HN 0.744 nan 8.290 nan 0.000 0.912 87 P HA 0.631 nan 4.420 nan 0.000 0.272 87 P C -1.028 176.270 177.300 -0.003 0.000 1.165 87 P CA -0.121 62.979 63.100 0.001 0.000 0.693 87 P CB 1.168 32.870 31.700 0.004 0.000 1.831 88 I N -1.428 119.139 120.570 -0.005 0.000 2.828 88 I HA 0.780 4.950 4.170 -0.000 0.000 0.302 88 I C -0.152 175.956 176.117 -0.015 0.000 1.101 88 I CA -0.319 60.975 61.300 -0.009 0.000 1.031 88 I CB 1.865 39.860 38.000 -0.008 0.000 1.231 88 I HN 0.703 nan 8.210 nan 0.000 0.427 89 G N 4.048 112.838 108.800 -0.017 0.000 2.376 89 G HA2 0.509 4.469 3.960 -0.000 0.000 0.302 89 G HA3 0.509 4.469 3.960 -0.000 0.000 0.302 89 G C -2.633 172.255 174.900 -0.021 0.000 1.586 89 G CA -0.652 44.435 45.100 -0.021 0.000 0.907 89 G HN 0.572 nan 8.290 nan 0.000 0.655 90 L N 0.784 121.993 121.223 -0.023 0.000 2.422 90 L HA 0.996 5.336 4.340 -0.000 0.000 0.264 90 L C -0.378 176.474 176.870 -0.031 0.000 0.984 90 L CA -0.722 54.103 54.840 -0.024 0.000 0.819 90 L CB 2.063 44.109 42.059 -0.020 0.000 1.330 90 L HN 0.849 nan 8.230 nan 0.000 0.410 91 R N 3.033 123.512 120.500 -0.036 0.000 2.663 91 R HA 0.843 5.183 4.340 -0.000 0.000 0.267 91 R C -2.276 173.991 176.300 -0.055 0.000 1.038 91 R CA -0.425 55.647 56.100 -0.046 0.000 0.886 91 R CB 2.023 32.296 30.300 -0.044 0.000 1.249 91 R HN 0.557 nan 8.270 nan 0.000 0.463 92 V N -1.000 118.870 119.914 -0.074 0.000 2.817 92 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 92 V C -0.583 175.445 176.094 -0.109 0.000 1.151 92 V CA -0.796 61.453 62.300 -0.085 0.000 0.929 92 V CB 1.850 33.617 31.823 -0.093 0.000 1.030 92 V HN 0.716 nan 8.190 nan 0.000 0.427 93 T N 5.678 120.177 114.554 -0.092 0.000 2.799 93 T HA 0.706 5.056 4.350 -0.000 0.000 0.286 93 T C -0.276 174.360 174.700 -0.107 0.000 0.973 93 T CA -0.266 61.776 62.100 -0.097 0.000 1.035 93 T CB 1.120 69.949 68.868 -0.065 0.000 0.932 93 T HN 0.646 nan 8.240 nan 0.000 0.469 94 L N 4.522 125.662 121.223 -0.138 0.000 2.316 94 L HA 0.516 4.856 4.340 -0.000 0.000 0.280 94 L C 0.130 176.938 176.870 -0.103 0.000 1.006 94 L CA -0.675 54.086 54.840 -0.133 0.000 0.836 94 L CB 1.055 42.982 42.059 -0.219 0.000 1.221 94 L HN 0.477 nan 8.230 nan 0.000 0.418 95 R N 4.955 125.423 120.500 -0.053 0.000 2.476 95 R HA 0.542 4.882 4.340 -0.000 0.000 0.305 95 R C -0.800 175.521 176.300 0.034 0.000 0.965 95 R CA -0.971 55.112 56.100 -0.028 0.000 0.867 95 R CB 2.201 32.498 30.300 -0.006 0.000 1.176 95 R HN 0.680 nan 8.270 nan 0.000 0.447 96 R N 1.317 121.855 120.500 0.063 0.000 1.262 96 R HA -0.321 4.019 4.340 -0.000 0.000 0.389 96 R C -1.044 175.420 176.300 0.274 0.000 1.361 96 R CA 1.232 57.494 56.100 0.269 0.000 1.411 96 R CB -0.990 29.482 30.300 0.287 0.000 3.829 96 R HN 0.946 nan 8.270 nan 0.000 0.454 97 D N 0.150 120.821 120.400 0.452 0.000 4.473 97 D HA -0.311 4.329 4.640 -0.000 0.000 0.201 97 D C 1.200 177.644 176.300 0.241 0.000 0.853 97 D CA 2.157 56.326 54.000 0.281 0.000 1.930 97 D CB -0.898 39.998 40.800 0.160 0.000 1.102 97 D HN 0.716 nan 8.370 nan 0.000 0.417 98 R N 0.255 120.846 120.500 0.153 0.000 2.097 98 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 98 R C 2.400 178.787 176.300 0.144 0.000 1.135 98 R CA 2.049 58.221 56.100 0.121 0.000 0.934 98 R CB -1.112 29.218 30.300 0.051 0.000 0.846 98 R HN 0.563 nan 8.270 nan 0.000 0.431 99 M N -0.570 119.067 119.600 0.062 0.000 2.151 99 M HA -0.265 4.215 4.480 -0.000 0.000 0.256 99 M C 1.987 178.261 176.300 -0.044 0.000 1.072 99 M CA 2.204 57.464 55.300 -0.066 0.000 1.090 99 M CB -0.348 32.106 32.600 -0.244 0.000 1.294 99 M HN 0.150 nan 8.290 nan 0.000 0.415 100 W N 0.221 121.561 121.300 0.067 0.000 2.378 100 W HA -0.059 4.601 4.660 -0.000 0.000 0.313 100 W C 2.142 178.709 176.519 0.080 0.000 1.197 100 W CA 0.995 58.373 57.345 0.055 0.000 1.304 100 W CB -0.651 28.821 29.460 0.020 0.000 1.148 100 W HN 0.193 nan 8.180 nan 0.000 0.494 101 I N -0.598 120.159 120.570 0.313 0.000 2.185 101 I HA -0.375 3.795 4.170 -0.000 0.000 0.246 101 I C 2.312 178.524 176.117 0.159 0.000 1.088 101 I CA 1.784 63.203 61.300 0.197 0.000 1.347 101 I CB -0.599 37.499 38.000 0.163 0.000 1.041 101 I HN 0.001 nan 8.210 nan 0.000 0.415 102 F N 1.087 121.065 119.950 0.047 0.000 2.074 102 F HA -0.080 4.447 4.527 -0.000 0.000 0.290 102 F C 2.194 178.016 175.800 0.037 0.000 1.118 102 F CA 1.278 59.288 58.000 0.017 0.000 1.199 102 F CB -0.452 38.537 39.000 -0.020 0.000 1.012 102 F HN -0.198 nan 8.300 nan 0.000 0.472 103 L N 0.445 121.858 121.223 0.315 0.000 2.351 103 L HA -0.231 4.109 4.340 -0.000 0.000 0.220 103 L C 2.157 179.044 176.870 0.029 0.000 1.127 103 L CA 1.241 56.185 54.840 0.174 0.000 0.786 103 L CB -0.544 41.599 42.059 0.140 0.000 0.914 103 L HN 0.327 nan 8.230 nan 0.000 0.443 104 E N 0.813 121.038 120.200 0.042 0.000 1.987 104 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 104 E C 1.934 178.500 176.600 -0.057 0.000 0.990 104 E CA 1.793 58.216 56.400 0.038 0.000 0.859 104 E CB -0.038 29.704 29.700 0.070 0.000 0.805 104 E HN 0.253 nan 8.360 nan 0.000 0.499 105 K N 0.167 120.507 120.400 -0.100 0.000 2.049 105 K HA -0.257 4.063 4.320 -0.000 0.000 0.219 105 K C 2.234 178.734 176.600 -0.166 0.000 1.056 105 K CA 1.784 58.000 56.287 -0.119 0.000 0.946 105 K CB -0.796 31.625 32.500 -0.132 0.000 0.723 105 K HN 0.176 nan 8.250 nan 0.000 0.453 106 L N 1.548 122.591 121.223 -0.300 0.000 2.030 106 L HA -0.228 4.112 4.340 -0.000 0.000 0.222 106 L C 1.986 178.715 176.870 -0.235 0.000 1.082 106 L CA 1.807 56.470 54.840 -0.294 0.000 0.785 106 L CB -0.408 41.438 42.059 -0.356 0.000 0.895 106 L HN 0.240 nan 8.230 nan 0.000 0.439 107 L N -1.099 119.996 121.223 -0.213 0.000 2.313 107 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 107 L C 0.516 177.309 176.870 -0.129 0.000 1.119 107 L CA 0.794 55.498 54.840 -0.227 0.000 0.809 107 L CB -0.379 41.556 42.059 -0.205 0.000 0.933 107 L HN 0.424 nan 8.230 nan 0.000 0.449 108 N N -1.784 116.859 118.700 -0.095 0.000 2.467 108 N HA 0.236 4.976 4.740 -0.000 0.000 0.278 108 N C 0.013 175.490 175.510 -0.055 0.000 1.306 108 N CA -0.011 53.004 53.050 -0.057 0.000 0.905 108 N CB 1.397 39.865 38.487 -0.031 0.000 1.236 108 N HN -0.105 nan 8.380 nan 0.000 0.509 109 V N -1.494 118.374 119.914 -0.077 0.000 5.138 109 V HA 0.203 4.323 4.120 -0.000 0.000 0.125 109 V C 1.662 177.690 176.094 -0.110 0.000 1.240 109 V CA 0.572 62.830 62.300 -0.070 0.000 0.974 109 V CB -0.907 30.888 31.823 -0.048 0.000 1.164 109 V HN 0.192 nan 8.190 nan 0.000 0.660 110 A N 0.937 123.655 122.820 -0.171 0.000 1.873 110 A HA -0.181 4.139 4.320 -0.000 0.000 0.211 110 A C 1.989 179.430 177.584 -0.238 0.000 1.218 110 A CA 2.555 54.431 52.037 -0.270 0.000 0.659 110 A CB -1.099 17.694 19.000 -0.345 0.000 0.853 110 A HN 0.485 nan 8.150 nan 0.000 0.466 111 L N -0.248 120.805 121.223 -0.283 0.000 2.058 111 L HA -0.258 4.082 4.340 -0.000 0.000 0.226 111 L C -0.167 176.685 176.870 -0.029 0.000 1.089 111 L CA 2.374 57.021 54.840 -0.322 0.000 0.799 111 L CB -2.065 39.877 42.059 -0.195 0.000 0.900 111 L HN 0.295 nan 8.230 nan 0.000 0.442 112 P HA -0.121 nan 4.420 nan 0.000 0.216 112 P C 0.416 177.726 177.300 0.016 0.000 1.150 112 P CA 1.523 64.642 63.100 0.032 0.000 0.843 112 P CB 0.149 31.843 31.700 -0.011 0.000 0.787 113 R N -1.621 118.839 120.500 -0.067 0.000 2.888 113 R HA 0.586 4.926 4.340 -0.000 0.000 0.264 113 R C -0.361 175.890 176.300 -0.083 0.000 1.045 113 R CA -0.924 55.151 56.100 -0.040 0.000 0.962 113 R CB 1.668 31.960 30.300 -0.012 0.000 1.210 113 R HN -0.154 nan 8.270 nan 0.000 0.479 114 I N 2.504 123.044 120.570 -0.050 0.000 2.956 114 I HA 0.201 4.371 4.170 -0.000 0.000 0.311 114 I C 0.475 176.589 176.117 -0.004 0.000 1.436 114 I CA -0.093 61.152 61.300 -0.092 0.000 0.872 114 I CB 0.337 38.192 38.000 -0.242 0.000 2.099 114 I HN 0.708 nan 8.210 nan 0.000 0.624 115 R N 0.619 121.119 120.500 0.001 0.000 1.804 115 R HA -0.258 4.082 4.340 -0.000 0.000 0.082 115 R C 0.458 176.786 176.300 0.045 0.000 0.945 115 R CA 2.523 58.635 56.100 0.020 0.000 1.841 115 R CB -0.921 29.391 30.300 0.019 0.000 0.352 115 R HN 0.454 nan 8.270 nan 0.000 0.703 116 D N -1.348 119.099 120.400 0.078 0.000 3.168 116 D HA 0.323 4.963 4.640 -0.000 0.000 0.219 116 D C -0.156 176.276 176.300 0.219 0.000 1.310 116 D CA 0.639 54.700 54.000 0.101 0.000 1.348 116 D CB 0.233 41.079 40.800 0.077 0.000 0.925 116 D HN 0.121 nan 8.370 nan 0.000 0.185 117 F N 0.077 120.023 119.950 -0.007 0.000 2.173 117 F HA -0.158 4.369 4.527 -0.000 0.000 0.427 117 F C -0.286 175.515 175.800 0.002 0.000 1.297 117 F CA -0.007 57.991 58.000 -0.004 0.000 1.326 117 F CB -0.314 38.674 39.000 -0.019 0.000 3.553 117 F HN 0.102 nan 8.300 nan 0.000 0.499 118 R N 2.906 123.143 120.500 -0.438 0.000 2.342 118 R HA 0.730 5.070 4.340 -0.000 0.000 0.179 118 R C 0.671 176.477 176.300 -0.823 0.000 0.989 118 R CA 0.477 56.263 56.100 -0.523 0.000 1.125 118 R CB 0.341 30.542 30.300 -0.166 0.000 1.211 118 R HN 1.152 nan 8.270 nan 0.000 0.568 119 G N -0.209 108.396 108.800 -0.326 0.000 2.667 119 G HA2 0.440 4.400 3.960 -0.000 0.000 0.294 119 G HA3 0.440 4.400 3.960 -0.000 0.000 0.294 119 G C -1.064 174.161 174.900 0.543 0.000 1.467 119 G CA -0.957 44.220 45.100 0.128 0.000 0.852 119 G HN 0.007 nan 8.290 nan 0.000 0.521 120 L N 0.808 122.429 121.223 0.664 0.000 2.461 120 L HA 0.206 4.546 4.340 -0.000 0.000 0.259 120 L C 1.231 178.327 176.870 0.377 0.000 1.248 120 L CA -0.939 54.199 54.840 0.496 0.000 0.823 120 L CB 0.196 42.602 42.059 0.578 0.000 1.111 120 L HN 0.547 nan 8.230 nan 0.000 0.516 121 N N 1.986 120.846 118.700 0.268 0.000 2.357 121 N HA -0.039 4.701 4.740 -0.000 0.000 0.257 121 N C -1.614 173.963 175.510 0.113 0.000 1.250 121 N CA -0.966 52.176 53.050 0.152 0.000 0.862 121 N CB 1.036 39.560 38.487 0.062 0.000 1.066 121 N HN 0.388 nan 8.380 nan 0.000 0.468 122 P HA -0.047 nan 4.420 nan 0.000 0.218 122 P C -0.271 177.064 177.300 0.058 0.000 1.152 122 P CA 1.265 64.365 63.100 -0.000 0.000 0.826 122 P CB 0.262 31.997 31.700 0.059 0.000 0.790 123 N N -1.225 117.539 118.700 0.106 0.000 2.234 123 N HA 0.047 4.787 4.740 -0.000 0.000 0.227 123 N C 1.029 176.625 175.510 0.143 0.000 1.151 123 N CA -0.089 53.067 53.050 0.176 0.000 0.865 123 N CB -0.601 37.944 38.487 0.096 0.000 1.066 123 N HN -0.108 nan 8.380 nan 0.000 0.515 124 S N 0.091 115.808 115.700 0.028 0.000 2.889 124 S HA 0.085 4.555 4.470 -0.000 0.000 0.235 124 S C -0.236 174.170 174.600 -0.324 0.000 0.978 124 S CA -0.161 57.931 58.200 -0.180 0.000 1.010 124 S CB -0.928 62.071 63.200 -0.336 0.000 0.799 124 S HN 0.242 nan 8.310 nan 0.000 0.534 125 F N 1.732 121.651 119.950 -0.052 0.000 2.443 125 F HA 0.180 4.707 4.527 -0.000 0.000 0.353 125 F C 1.568 177.342 175.800 -0.044 0.000 1.101 125 F CA -0.295 57.701 58.000 -0.006 0.000 1.226 125 F CB 0.494 39.526 39.000 0.054 0.000 1.140 125 F HN 0.135 nan 8.300 nan 0.000 0.557 126 D N 2.112 122.570 120.400 0.096 0.000 2.177 126 D HA -0.188 4.452 4.640 -0.000 0.000 0.189 126 D C 1.869 178.215 176.300 0.077 0.000 1.002 126 D CA 2.513 56.541 54.000 0.047 0.000 0.845 126 D CB -0.159 40.672 40.800 0.052 0.000 0.960 126 D HN 0.768 nan 8.370 nan 0.000 0.447 127 G N -0.755 108.117 108.800 0.121 0.000 2.551 127 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.186 127 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.186 127 G C 0.496 175.435 174.900 0.065 0.000 1.002 127 G CA 0.278 45.427 45.100 0.082 0.000 0.723 127 G HN 0.598 nan 8.290 nan 0.000 0.481 128 R N -0.132 120.410 120.500 0.070 0.000 2.701 128 R HA 0.547 4.887 4.340 -0.000 0.000 0.281 128 R C 0.716 177.053 176.300 0.061 0.000 1.367 128 R CA -0.008 56.123 56.100 0.052 0.000 1.510 128 R CB 0.295 30.616 30.300 0.034 0.000 1.306 128 R HN 1.569 nan 8.270 nan 0.000 0.682 129 G N 1.810 110.663 108.800 0.089 0.000 2.462 129 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.283 129 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.283 129 G C -1.148 173.825 174.900 0.122 0.000 1.043 129 G CA -0.112 45.047 45.100 0.098 0.000 1.300 129 G HN 0.619 nan 8.290 nan 0.000 0.518 130 N N -1.151 117.678 118.700 0.215 0.000 3.265 130 N HA 0.453 5.193 4.740 -0.000 0.000 0.235 130 N C -1.676 173.934 175.510 0.167 0.000 1.343 130 N CA -0.623 52.517 53.050 0.149 0.000 0.904 130 N CB 1.564 40.086 38.487 0.058 0.000 1.492 130 N HN 0.324 nan 8.380 nan 0.000 0.504 131 Y N 0.621 120.849 120.300 -0.120 0.000 2.512 131 Y HA 0.557 5.107 4.550 -0.000 0.000 0.348 131 Y C -1.178 174.605 175.900 -0.195 0.000 0.990 131 Y CA -0.503 57.394 58.100 -0.339 0.000 1.033 131 Y CB 1.580 39.767 38.460 -0.456 0.000 1.259 131 Y HN 0.454 nan 8.280 nan 0.000 0.461 132 N N 3.677 121.771 118.700 -1.011 0.000 2.264 132 N HA 0.684 5.424 4.740 -0.000 0.000 0.288 132 N C -2.224 172.908 175.510 -0.629 0.000 1.094 132 N CA -0.328 52.383 53.050 -0.566 0.000 0.817 132 N CB 2.283 40.560 38.487 -0.350 0.000 1.604 132 N HN 0.662 nan 8.380 nan 0.000 0.473 133 L N -1.005 120.070 121.223 -0.248 0.000 2.653 133 L HA 0.934 5.274 4.340 -0.000 0.000 0.257 133 L C -0.356 176.491 176.870 -0.038 0.000 0.969 133 L CA -0.955 53.813 54.840 -0.119 0.000 0.869 133 L CB 1.313 43.397 42.059 0.042 0.000 1.439 133 L HN 0.455 nan 8.230 nan 0.000 0.414 134 G N 0.889 109.668 108.800 -0.034 0.000 2.574 134 G HA2 0.810 4.770 3.960 -0.000 0.000 0.299 134 G HA3 0.810 4.770 3.960 -0.000 0.000 0.299 134 G C -1.702 173.181 174.900 -0.028 0.000 1.298 134 G CA -0.800 44.287 45.100 -0.022 0.000 0.952 134 G HN 0.884 nan 8.290 nan 0.000 0.477 135 L N -1.345 119.861 121.223 -0.028 0.000 2.370 135 L HA 0.697 5.037 4.340 -0.000 0.000 0.266 135 L C 0.984 177.825 176.870 -0.048 0.000 1.002 135 L CA -1.199 53.605 54.840 -0.059 0.000 0.818 135 L CB 1.679 43.678 42.059 -0.101 0.000 1.325 135 L HN 0.583 nan 8.230 nan 0.000 0.418 136 R N -0.555 119.911 120.500 -0.057 0.000 2.048 136 R HA 0.167 4.507 4.340 -0.000 0.000 0.224 136 R C -0.153 176.119 176.300 -0.047 0.000 1.163 136 R CA 0.452 56.526 56.100 -0.044 0.000 0.956 136 R CB -0.016 30.261 30.300 -0.039 0.000 0.849 136 R HN 0.626 nan 8.270 nan 0.000 0.435 137 E N 2.623 122.784 120.200 -0.066 0.000 2.351 137 E HA -0.076 4.274 4.350 -0.000 0.000 0.266 137 E C 0.202 176.750 176.600 -0.085 0.000 1.031 137 E CA 0.294 56.653 56.400 -0.067 0.000 0.911 137 E CB 1.076 30.734 29.700 -0.070 0.000 0.986 137 E HN 0.368 nan 8.360 nan 0.000 0.446 138 Q N 2.002 121.782 119.800 -0.034 0.000 2.282 138 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 138 Q C 0.573 176.607 176.000 0.057 0.000 0.915 138 Q CA 0.299 56.120 55.803 0.030 0.000 0.949 138 Q CB -0.250 28.526 28.738 0.063 0.000 1.035 138 Q HN 0.316 nan 8.270 nan 0.000 0.484 139 L N -2.790 118.414 121.223 -0.031 0.000 3.229 139 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 139 L C 0.461 177.294 176.870 -0.063 0.000 1.239 139 L CA -0.565 54.288 54.840 0.022 0.000 1.035 139 L CB -0.225 41.861 42.059 0.044 0.000 1.408 139 L HN 0.168 nan 8.230 nan 0.000 0.593 140 I N -2.497 117.891 120.570 -0.304 0.000 3.607 140 I HA 0.392 4.562 4.170 -0.000 0.000 0.303 140 I C -0.448 175.386 176.117 -0.472 0.000 1.261 140 I CA 0.321 61.402 61.300 -0.364 0.000 1.215 140 I CB -1.420 36.326 38.000 -0.424 0.000 1.043 140 I HN -0.091 nan 8.210 nan 0.000 0.465 141 F N 1.899 121.837 119.950 -0.020 0.000 2.492 141 F HA 0.543 5.070 4.527 -0.000 0.000 0.327 141 F C -1.364 174.423 175.800 -0.023 0.000 1.079 141 F CA -2.419 55.559 58.000 -0.036 0.000 0.967 141 F CB 1.335 40.325 39.000 -0.017 0.000 1.169 141 F HN -0.151 nan 8.300 nan 0.000 0.472 142 P HA -0.047 nan 4.420 nan 0.000 0.236 142 P C 0.283 177.632 177.300 0.081 0.000 1.177 142 P CA 1.084 64.240 63.100 0.093 0.000 0.773 142 P CB 0.444 32.176 31.700 0.054 0.000 0.878 143 E N -0.336 119.922 120.200 0.097 0.000 2.415 143 E HA 0.132 4.482 4.350 -0.000 0.000 0.197 143 E C 1.036 177.679 176.600 0.071 0.000 1.007 143 E CA -0.267 56.162 56.400 0.048 0.000 0.890 143 E CB 0.321 30.013 29.700 -0.014 0.000 0.891 143 E HN 0.346 nan 8.360 nan 0.000 0.496 144 I N 2.026 122.677 120.570 0.134 0.000 2.336 144 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 144 I C -0.225 175.962 176.117 0.117 0.000 0.991 144 I CA -0.302 61.078 61.300 0.133 0.000 1.227 144 I CB 1.488 39.612 38.000 0.207 0.000 1.366 144 I HN -0.188 nan 8.210 nan 0.000 0.466 145 T N 5.183 119.793 114.554 0.093 0.000 2.882 145 T HA 0.117 4.467 4.350 -0.000 0.000 0.287 145 T C 0.766 175.543 174.700 0.129 0.000 0.992 145 T CA 0.002 62.165 62.100 0.105 0.000 1.076 145 T CB 0.655 69.569 68.868 0.076 0.000 0.961 145 T HN 0.582 nan 8.240 nan 0.000 0.490 146 Y N 3.295 123.605 120.300 0.017 0.000 2.384 146 Y HA -0.128 4.422 4.550 -0.000 0.000 0.289 146 Y C 1.718 177.625 175.900 0.011 0.000 1.152 146 Y CA 2.389 60.495 58.100 0.011 0.000 1.258 146 Y CB 0.086 38.549 38.460 0.005 0.000 0.979 146 Y HN 0.893 nan 8.280 nan 0.000 0.549 147 D N -2.541 117.898 120.400 0.066 0.000 2.470 147 D HA -0.031 4.609 4.640 -0.000 0.000 0.238 147 D C 1.714 178.005 176.300 -0.014 0.000 1.054 147 D CA 0.278 54.279 54.000 0.001 0.000 0.896 147 D CB -0.927 39.905 40.800 0.053 0.000 1.118 147 D HN 0.224 nan 8.370 nan 0.000 0.497 148 M N 1.193 120.798 119.600 0.009 0.000 2.763 148 M HA 0.039 4.519 4.480 -0.000 0.000 0.244 148 M C -0.067 176.228 176.300 -0.009 0.000 1.065 148 M CA 0.369 55.672 55.300 0.005 0.000 1.070 148 M CB 0.250 32.861 32.600 0.018 0.000 1.494 148 M HN -0.000 nan 8.290 nan 0.000 0.546 149 V N 1.664 121.558 119.914 -0.034 0.000 2.347 149 V HA 0.102 4.222 4.120 -0.000 0.000 0.280 149 V C 0.681 176.737 176.094 -0.062 0.000 1.021 149 V CA -0.469 61.803 62.300 -0.046 0.000 0.847 149 V CB 1.043 32.827 31.823 -0.065 0.000 0.990 149 V HN 0.415 nan 8.190 nan 0.000 0.444 150 D N 6.207 126.583 120.400 -0.040 0.000 2.123 150 D HA 0.075 4.715 4.640 -0.000 0.000 0.200 150 D C 0.570 176.842 176.300 -0.045 0.000 0.976 150 D CA 1.097 55.074 54.000 -0.039 0.000 0.831 150 D CB 0.520 41.306 40.800 -0.023 0.000 0.974 150 D HN 0.686 nan 8.370 nan 0.000 0.469 151 A N 0.654 123.450 122.820 -0.040 0.000 2.414 151 A HA 0.545 4.865 4.320 -0.000 0.000 0.306 151 A C -0.325 177.234 177.584 -0.041 0.000 1.054 151 A CA -0.998 51.015 52.037 -0.039 0.000 0.724 151 A CB 1.327 20.313 19.000 -0.025 0.000 1.267 151 A HN 0.311 nan 8.150 nan 0.000 0.418 152 L N 1.334 122.528 121.223 -0.047 0.000 2.385 152 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 152 L C 0.420 177.274 176.870 -0.027 0.000 1.125 152 L CA -0.631 54.182 54.840 -0.044 0.000 0.890 152 L CB -0.356 41.671 42.059 -0.053 0.000 1.251 152 L HN 0.795 nan 8.230 nan 0.000 0.445 153 R N 2.143 122.635 120.500 -0.015 0.000 2.797 153 R HA 0.935 5.275 4.340 -0.000 0.000 0.251 153 R C -0.053 176.246 176.300 -0.002 0.000 1.107 153 R CA -0.422 55.672 56.100 -0.009 0.000 1.084 153 R CB 1.252 31.550 30.300 -0.003 0.000 1.205 153 R HN 0.547 nan 8.270 nan 0.000 0.515 154 G N -0.160 108.638 108.800 -0.004 0.000 2.971 154 G HA2 0.728 4.688 3.960 -0.000 0.000 0.235 154 G HA3 0.728 4.688 3.960 -0.000 0.000 0.235 154 G C -0.582 174.327 174.900 0.016 0.000 1.351 154 G CA -0.828 44.272 45.100 -0.000 0.000 1.039 154 G HN 0.749 nan 8.290 nan 0.000 0.563 155 M N -1.757 117.851 119.600 0.014 0.000 3.015 155 M HA 0.388 4.868 4.480 -0.000 0.000 0.272 155 M C -2.523 173.781 176.300 0.007 0.000 1.085 155 M CA -0.971 54.340 55.300 0.018 0.000 0.795 155 M CB 1.787 34.421 32.600 0.057 0.000 1.632 155 M HN 0.269 nan 8.290 nan 0.000 0.535 156 D N 1.901 122.297 120.400 -0.007 0.000 2.192 156 D HA 0.666 5.306 4.640 -0.000 0.000 0.246 156 D C -0.974 175.316 176.300 -0.016 0.000 1.042 156 D CA -0.155 53.832 54.000 -0.021 0.000 0.847 156 D CB 2.547 43.324 40.800 -0.039 0.000 1.186 156 D HN 0.568 nan 8.370 nan 0.000 0.461 157 I N 1.707 122.271 120.570 -0.009 0.000 2.428 157 I HA 0.327 4.497 4.170 -0.000 0.000 0.279 157 I C -0.067 176.043 176.117 -0.012 0.000 1.040 157 I CA -0.688 60.619 61.300 0.010 0.000 1.171 157 I CB 1.448 39.503 38.000 0.092 0.000 1.312 157 I HN 0.225 nan 8.210 nan 0.000 0.470 158 A N 5.940 128.736 122.820 -0.040 0.000 2.260 158 A HA 0.561 4.881 4.320 -0.000 0.000 0.308 158 A C -0.387 177.180 177.584 -0.028 0.000 1.254 158 A CA -0.459 51.548 52.037 -0.051 0.000 0.874 158 A CB 1.201 20.163 19.000 -0.063 0.000 1.153 158 A HN 0.523 nan 8.150 nan 0.000 0.527 159 V N 5.466 125.384 119.914 0.007 0.000 2.284 159 V HA 0.430 4.550 4.120 -0.000 0.000 0.274 159 V C -0.593 175.493 176.094 -0.013 0.000 1.023 159 V CA -0.366 61.941 62.300 0.011 0.000 0.808 159 V CB 0.805 32.683 31.823 0.092 0.000 1.035 159 V HN 0.599 nan 8.190 nan 0.000 0.445 160 V N 7.443 127.331 119.914 -0.043 0.000 2.488 160 V HA 0.423 4.543 4.120 -0.000 0.000 0.277 160 V C 1.056 177.122 176.094 -0.048 0.000 1.046 160 V CA 0.778 63.058 62.300 -0.034 0.000 0.986 160 V CB 1.491 33.293 31.823 -0.036 0.000 0.989 160 V HN 1.058 nan 8.190 nan 0.000 0.475 161 T N 1.652 116.193 114.554 -0.021 0.000 2.855 161 T HA 0.341 4.691 4.350 -0.000 0.000 0.275 161 T C 0.797 175.490 174.700 -0.011 0.000 1.022 161 T CA 0.158 62.240 62.100 -0.031 0.000 0.977 161 T CB 1.637 70.498 68.868 -0.012 0.000 1.559 161 T HN 0.450 nan 8.240 nan 0.000 0.600 162 T N 0.276 114.823 114.554 -0.010 0.000 3.026 162 T HA 0.536 4.886 4.350 -0.000 0.000 0.245 162 T C 1.174 175.865 174.700 -0.015 0.000 1.004 162 T CA 0.281 62.381 62.100 -0.000 0.000 1.069 162 T CB -0.413 68.463 68.868 0.014 0.000 1.005 162 T HN 0.976 nan 8.240 nan 0.000 0.472 163 A N 1.739 124.536 122.820 -0.038 0.000 2.577 163 A HA 0.078 4.398 4.320 -0.000 0.000 0.233 163 A C 0.688 178.261 177.584 -0.018 0.000 1.076 163 A CA 0.308 52.309 52.037 -0.059 0.000 0.767 163 A CB 0.109 19.055 19.000 -0.090 0.000 1.017 163 A HN 0.435 nan 8.150 nan 0.000 0.511 164 E N -0.504 119.688 120.200 -0.014 0.000 2.693 164 E HA 0.136 4.486 4.350 -0.000 0.000 0.214 164 E C -0.888 175.724 176.600 0.020 0.000 0.990 164 E CA 0.118 56.525 56.400 0.011 0.000 1.047 164 E CB 0.668 30.378 29.700 0.016 0.000 1.039 164 E HN 0.669 nan 8.360 nan 0.000 0.475 165 T N 0.783 115.343 114.554 0.010 0.000 2.921 165 T HA 0.068 4.418 4.350 -0.000 0.000 0.297 165 T C 0.596 175.288 174.700 -0.013 0.000 1.013 165 T CA -0.827 61.285 62.100 0.020 0.000 0.990 165 T CB 1.739 70.642 68.868 0.058 0.000 1.023 165 T HN -0.002 nan 8.240 nan 0.000 0.447 166 D N 2.118 122.495 120.400 -0.039 0.000 2.144 166 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 166 D C 1.401 177.524 176.300 -0.295 0.000 0.984 166 D CA 0.963 54.847 54.000 -0.194 0.000 0.834 166 D CB 0.181 40.858 40.800 -0.204 0.000 0.955 166 D HN 0.578 nan 8.370 nan 0.000 0.465 167 E N 1.214 121.357 120.200 -0.094 0.000 2.048 167 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 167 E C 2.048 178.743 176.600 0.158 0.000 1.021 167 E CA 1.801 58.226 56.400 0.042 0.000 0.825 167 E CB 0.027 29.852 29.700 0.207 0.000 0.756 167 E HN 0.437 nan 8.360 nan 0.000 0.454 168 E N -0.315 119.939 120.200 0.089 0.000 2.001 168 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 168 E C 2.123 178.689 176.600 -0.058 0.000 1.002 168 E CA 0.867 57.167 56.400 -0.166 0.000 0.819 168 E CB -0.341 29.100 29.700 -0.432 0.000 0.769 168 E HN 0.326 nan 8.360 nan 0.000 0.454 169 A N 1.342 124.132 122.820 -0.049 0.000 2.159 169 A HA -0.293 4.027 4.320 -0.000 0.000 0.222 169 A C 2.012 179.678 177.584 0.136 0.000 1.163 169 A CA 2.030 54.112 52.037 0.074 0.000 0.664 169 A CB -0.579 18.543 19.000 0.203 0.000 0.803 169 A HN 0.097 nan 8.150 nan 0.000 0.470 170 R N -0.560 119.855 120.500 -0.141 0.000 2.046 170 R HA 0.198 4.538 4.340 -0.000 0.000 0.223 170 R C 2.351 178.761 176.300 0.183 0.000 1.179 170 R CA 1.587 57.614 56.100 -0.123 0.000 0.952 170 R CB -0.827 29.247 30.300 -0.376 0.000 0.843 170 R HN 0.273 nan 8.270 nan 0.000 0.439 171 A N 1.070 123.980 122.820 0.150 0.000 1.948 171 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 171 A C 2.239 179.919 177.584 0.160 0.000 1.177 171 A CA 1.727 53.880 52.037 0.193 0.000 0.636 171 A CB -0.922 18.245 19.000 0.277 0.000 0.815 171 A HN 0.475 nan 8.150 nan 0.000 0.449 172 L N -1.059 120.239 121.223 0.124 0.000 2.353 172 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 172 L C 1.941 178.820 176.870 0.015 0.000 1.133 172 L CA 0.884 55.775 54.840 0.084 0.000 0.798 172 L CB -0.064 42.023 42.059 0.046 0.000 0.922 172 L HN 0.424 nan 8.230 nan 0.000 0.445 173 L N -1.617 119.611 121.223 0.009 0.000 2.357 173 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 173 L C 2.253 179.080 176.870 -0.073 0.000 1.075 173 L CA 0.276 54.990 54.840 -0.209 0.000 0.830 173 L CB -0.199 41.719 42.059 -0.234 0.000 0.996 173 L HN 0.153 nan 8.230 nan 0.000 0.467 174 E N 0.723 120.961 120.200 0.064 0.000 2.150 174 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 174 E C 1.187 177.804 176.600 0.029 0.000 0.985 174 E CA 0.880 57.277 56.400 -0.005 0.000 0.814 174 E CB 0.084 29.857 29.700 0.120 0.000 0.752 174 E HN 0.444 nan 8.360 nan 0.000 0.466 175 L N 1.187 122.453 121.223 0.072 0.000 2.888 175 L HA 0.183 4.523 4.340 -0.000 0.000 0.237 175 L C 1.081 178.020 176.870 0.114 0.000 1.288 175 L CA 0.010 54.902 54.840 0.088 0.000 1.110 175 L CB 0.182 42.302 42.059 0.102 0.000 1.441 175 L HN 0.094 nan 8.230 nan 0.000 0.474 176 L N -0.583 120.714 121.223 0.123 0.000 3.227 176 L HA 0.345 4.685 4.340 -0.000 0.000 0.287 176 L C 0.950 177.947 176.870 0.213 0.000 1.161 176 L CA 0.251 55.201 54.840 0.182 0.000 1.048 176 L CB 0.969 43.120 42.059 0.153 0.000 1.541 176 L HN 0.376 nan 8.230 nan 0.000 0.590 177 G N 0.483 109.383 108.800 0.168 0.000 2.237 177 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.153 177 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.153 177 G C -0.556 174.350 174.900 0.011 0.000 1.039 177 G CA -0.702 44.442 45.100 0.074 0.000 0.719 177 G HN 0.010 nan 8.290 nan 0.000 0.491 178 F N 1.079 120.862 119.950 -0.279 0.000 2.361 178 F HA 0.501 5.028 4.527 -0.000 0.000 0.364 178 F C -1.918 173.421 175.800 -0.769 0.000 1.117 178 F CA -2.638 55.072 58.000 -0.484 0.000 1.071 178 F CB 2.054 40.691 39.000 -0.606 0.000 1.188 178 F HN -0.104 nan 8.300 nan 0.000 0.464 179 P HA 0.172 nan 4.420 nan 0.000 0.271 179 P C -1.018 176.271 177.300 -0.019 0.000 1.220 179 P CA 0.300 63.292 63.100 -0.181 0.000 0.768 179 P CB 0.327 32.031 31.700 0.006 0.000 0.848 180 F N 1.563 121.564 119.950 0.086 0.000 2.536 180 F HA 0.366 4.893 4.527 -0.000 0.000 0.322 180 F C 1.083 176.922 175.800 0.065 0.000 1.144 180 F CA -1.413 56.656 58.000 0.115 0.000 0.924 180 F CB 1.894 40.980 39.000 0.144 0.000 1.181 180 F HN 0.088 nan 8.300 nan 0.000 0.438 181 R N 4.853 125.518 120.500 0.276 0.000 3.236 181 R HA -0.052 4.288 4.340 -0.000 0.000 0.350 181 R C -0.147 176.228 176.300 0.124 0.000 0.770 181 R CA 0.438 56.624 56.100 0.143 0.000 1.049 181 R CB 0.028 30.405 30.300 0.128 0.000 0.909 181 R HN 0.654 nan 8.270 nan 0.000 0.381 182 K N 0.000 120.454 120.400 0.090 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.331 56.287 0.074 0.000 0.838 182 K CB 0.000 32.530 32.500 0.049 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543