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 1qgq_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKVSVIMTSY NKSDYVAKSI SSILSQTFSD FELFIMDDNS NEETLNVIRP DATA SEQUENCE FLNDNRVRFY QSDISGVKER TEKTRYAALI NQAIEMAEGE YITYATDDNI DATA SEQUENCE YMPDRLLKMV RELDTHPEKA VIYSASKTYH LNXXXDIVKE TVRPAAQVTW DATA SEQUENCE NAPcAIDHCS VMHRYSVLEK VKEKFGSYWD ESPAFYRIGD ARFFWRVNHF DATA SEQUENCE YPFYPLDEEL DLNYITXXXX XXXXXXXXXX EFVRNLPPQR NcRELRESLK DATA SEQUENCE KLGMG 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 0.000 177.315 177.300 0.026 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.715 31.700 0.024 0.000 0.726 3 K N 0.111 120.557 120.400 0.078 0.000 2.025 3 K HA 0.130 4.446 4.320 -0.007 0.000 0.207 3 K C 0.424 177.046 176.600 0.037 0.000 1.049 3 K CA 1.606 57.916 56.287 0.038 0.000 0.933 3 K CB -0.282 32.346 32.500 0.214 0.000 0.714 3 K HN 0.327 nan 8.250 nan 0.000 0.438 4 V N 0.656 120.692 119.914 0.204 0.000 2.581 4 V HA 0.370 4.486 4.120 -0.007 0.000 0.303 4 V C -0.720 175.503 176.094 0.215 0.000 1.041 4 V CA -0.904 61.520 62.300 0.206 0.000 0.907 4 V CB 1.906 33.885 31.823 0.259 0.000 0.994 4 V HN 0.095 nan 8.190 nan 0.000 0.442 5 S N 2.697 118.496 115.700 0.164 0.000 2.474 5 S HA 0.558 5.024 4.470 -0.007 0.000 0.321 5 S C -0.456 174.230 174.600 0.143 0.000 1.080 5 S CA -0.441 57.885 58.200 0.210 0.000 1.106 5 S CB 1.476 64.832 63.200 0.260 0.000 0.984 5 S HN 0.452 nan 8.310 nan 0.000 0.464 6 V N 5.328 125.344 119.914 0.170 0.000 2.407 6 V HA 0.444 4.560 4.120 -0.007 0.000 0.278 6 V C -0.192 176.007 176.094 0.174 0.000 1.037 6 V CA -0.473 61.882 62.300 0.091 0.000 0.900 6 V CB 1.040 32.860 31.823 -0.004 0.000 0.983 6 V HN 0.772 nan 8.190 nan 0.000 0.459 7 I N 5.976 126.611 120.570 0.109 0.000 2.354 7 I HA 0.440 4.606 4.170 -0.007 0.000 0.286 7 I C -0.094 176.116 176.117 0.155 0.000 1.007 7 I CA -0.032 61.366 61.300 0.163 0.000 1.167 7 I CB 1.239 39.269 38.000 0.050 0.000 1.320 7 I HN 0.573 nan 8.210 nan 0.000 0.458 8 M N 6.831 126.516 119.600 0.140 0.000 2.336 8 M HA 0.478 4.954 4.480 -0.007 0.000 0.342 8 M C -0.503 175.848 176.300 0.085 0.000 1.128 8 M CA -0.265 55.088 55.300 0.089 0.000 1.016 8 M CB 1.684 34.303 32.600 0.032 0.000 1.665 8 M HN 0.601 nan 8.290 nan 0.000 0.445 9 T N 1.025 115.613 114.554 0.057 0.000 2.824 9 T HA 0.597 4.943 4.350 -0.007 0.000 0.280 9 T C -0.511 174.222 174.700 0.055 0.000 0.995 9 T CA -0.797 61.334 62.100 0.052 0.000 1.009 9 T CB 1.567 70.463 68.868 0.047 0.000 0.955 9 T HN 0.634 nan 8.240 nan 0.000 0.452 10 S N 2.035 117.793 115.700 0.097 0.000 2.538 10 S HA 0.637 5.102 4.470 -0.007 0.000 0.288 10 S C -1.953 172.775 174.600 0.214 0.000 1.108 10 S CA -0.727 57.548 58.200 0.125 0.000 0.971 10 S CB 1.141 64.429 63.200 0.146 0.000 1.041 10 S HN 0.841 nan 8.310 nan 0.000 0.483 11 Y N 4.714 125.026 120.300 0.021 0.000 2.278 11 Y HA 0.320 4.867 4.550 -0.006 0.000 0.328 11 Y C -0.227 175.676 175.900 0.006 0.000 1.166 11 Y CA -0.689 57.421 58.100 0.017 0.000 1.211 11 Y CB 0.298 38.758 38.460 0.001 0.000 1.167 11 Y HN 0.875 nan 8.280 nan 0.000 0.434 12 N N 3.696 122.202 118.700 -0.322 0.000 2.727 12 N HA -0.230 4.506 4.740 -0.007 0.000 0.249 12 N C -0.891 174.526 175.510 -0.155 0.000 1.048 12 N CA 1.205 54.053 53.050 -0.337 0.000 0.714 12 N CB -0.587 37.487 38.487 -0.689 0.000 0.959 12 N HN 0.738 nan 8.380 nan 0.000 0.544 13 K N -0.310 120.066 120.400 -0.040 0.000 2.901 13 K HA 0.194 4.510 4.320 -0.007 0.000 0.199 13 K C 1.138 177.806 176.600 0.113 0.000 1.140 13 K CA 0.082 56.401 56.287 0.053 0.000 1.030 13 K CB 0.412 32.932 32.500 0.034 0.000 1.437 13 K HN 0.275 nan 8.250 nan 0.000 0.552 14 S N -0.187 115.549 115.700 0.060 0.000 2.419 14 S HA -0.167 4.299 4.470 -0.007 0.000 0.235 14 S C 1.160 175.787 174.600 0.045 0.000 1.019 14 S CA 1.221 59.450 58.200 0.049 0.000 0.982 14 S CB -0.021 63.189 63.200 0.017 0.000 0.789 14 S HN 0.298 nan 8.310 nan 0.000 0.490 15 D N -0.271 120.159 120.400 0.050 0.000 2.347 15 D HA 0.125 4.761 4.640 -0.007 0.000 0.213 15 D C 0.632 176.778 176.300 -0.256 0.000 0.985 15 D CA 0.687 54.626 54.000 -0.102 0.000 0.879 15 D CB -0.013 40.688 40.800 -0.166 0.000 0.919 15 D HN 0.598 nan 8.370 nan 0.000 0.526 16 Y N -1.067 119.229 120.300 -0.008 0.000 2.526 16 Y HA 0.112 4.660 4.550 -0.004 0.000 0.265 16 Y C 1.969 177.862 175.900 -0.012 0.000 1.092 16 Y CA -0.143 57.955 58.100 -0.003 0.000 1.277 16 Y CB 0.029 38.491 38.460 0.003 0.000 1.228 16 Y HN -0.221 nan 8.280 nan 0.000 0.507 17 V N 0.356 120.354 119.914 0.140 0.000 2.490 17 V HA -0.261 3.855 4.120 -0.007 0.000 0.250 17 V C 2.213 178.284 176.094 -0.038 0.000 1.061 17 V CA 2.054 64.384 62.300 0.049 0.000 1.064 17 V CB -0.567 31.287 31.823 0.051 0.000 0.670 17 V HN 0.401 nan 8.190 nan 0.000 0.461 18 A N -0.223 122.604 122.820 0.012 0.000 1.930 18 A HA -0.225 4.091 4.320 -0.007 0.000 0.217 18 A C 2.185 179.727 177.584 -0.068 0.000 1.175 18 A CA 2.107 54.148 52.037 0.005 0.000 0.627 18 A CB -0.569 18.567 19.000 0.227 0.000 0.815 18 A HN 0.534 nan 8.150 nan 0.000 0.443 19 K N 0.434 120.829 120.400 -0.008 0.000 2.097 19 K HA -0.037 4.279 4.320 -0.007 0.000 0.205 19 K C 2.162 178.746 176.600 -0.027 0.000 1.050 19 K CA 1.876 58.168 56.287 0.008 0.000 0.938 19 K CB -0.430 32.093 32.500 0.038 0.000 0.718 19 K HN 0.381 nan 8.250 nan 0.000 0.442 20 S N 0.464 116.137 115.700 -0.044 0.000 2.348 20 S HA -0.077 4.389 4.470 -0.007 0.000 0.221 20 S C 1.926 176.394 174.600 -0.219 0.000 1.033 20 S CA 1.558 59.698 58.200 -0.099 0.000 1.010 20 S CB -0.365 62.788 63.200 -0.079 0.000 0.891 20 S HN 0.278 nan 8.310 nan 0.000 0.442 21 I N 1.068 121.443 120.570 -0.326 0.000 2.226 21 I HA -0.173 3.993 4.170 -0.007 0.000 0.245 21 I C 2.669 178.549 176.117 -0.394 0.000 1.100 21 I CA 1.014 62.035 61.300 -0.465 0.000 1.374 21 I CB -0.467 37.011 38.000 -0.871 0.000 1.057 21 I HN 0.264 nan 8.210 nan 0.000 0.413 22 S N 0.546 116.033 115.700 -0.355 0.000 2.383 22 S HA -0.219 4.247 4.470 -0.007 0.000 0.229 22 S C 2.269 176.865 174.600 -0.007 0.000 1.030 22 S CA 1.975 60.140 58.200 -0.058 0.000 1.002 22 S CB -0.349 62.893 63.200 0.069 0.000 0.829 22 S HN 0.641 nan 8.310 nan 0.000 0.467 23 S N 0.751 116.429 115.700 -0.036 0.000 2.399 23 S HA -0.008 4.458 4.470 -0.007 0.000 0.231 23 S C 1.759 176.362 174.600 0.005 0.000 1.022 23 S CA 1.177 59.386 58.200 0.016 0.000 0.983 23 S CB -0.634 62.587 63.200 0.034 0.000 0.803 23 S HN 0.612 nan 8.310 nan 0.000 0.480 24 I N 1.119 121.615 120.570 -0.124 0.000 2.339 24 I HA -0.009 4.157 4.170 -0.007 0.000 0.245 24 I C 2.306 178.442 176.117 0.032 0.000 1.096 24 I CA 0.809 62.005 61.300 -0.175 0.000 1.408 24 I CB -0.331 37.442 38.000 -0.378 0.000 1.092 24 I HN 0.244 nan 8.210 nan 0.000 0.423 25 L N 0.535 121.834 121.223 0.126 0.000 2.191 25 L HA -0.141 4.195 4.340 -0.007 0.000 0.212 25 L C 2.312 179.332 176.870 0.250 0.000 1.103 25 L CA 1.363 56.378 54.840 0.291 0.000 0.769 25 L CB -0.655 41.535 42.059 0.217 0.000 0.908 25 L HN 0.357 nan 8.230 nan 0.000 0.438 26 S N -1.968 113.835 115.700 0.173 0.000 2.671 26 S HA 0.060 4.526 4.470 -0.007 0.000 0.220 26 S C 0.795 175.496 174.600 0.167 0.000 0.951 26 S CA -0.473 57.817 58.200 0.151 0.000 0.932 26 S CB -0.176 63.093 63.200 0.115 0.000 0.777 26 S HN 0.240 nan 8.310 nan 0.000 0.508 27 Q N 2.389 122.319 119.800 0.217 0.000 2.349 27 Q HA 0.049 4.385 4.340 -0.007 0.000 0.287 27 Q C 1.560 177.693 176.000 0.222 0.000 1.044 27 Q CA 0.915 56.852 55.803 0.223 0.000 0.918 27 Q CB 0.781 29.673 28.738 0.258 0.000 1.242 27 Q HN 0.645 nan 8.270 nan 0.000 0.405 28 T N -0.828 113.838 114.554 0.186 0.000 2.962 28 T HA -0.082 4.264 4.350 -0.007 0.000 0.270 28 T C 0.614 175.432 174.700 0.197 0.000 1.088 28 T CA 0.459 62.654 62.100 0.158 0.000 1.127 28 T CB -0.041 68.904 68.868 0.129 0.000 0.883 28 T HN 0.390 nan 8.240 nan 0.000 0.493 29 F N 3.225 123.255 119.950 0.133 0.000 2.371 29 F HA 0.501 5.023 4.527 -0.007 0.000 0.363 29 F C 1.106 177.065 175.800 0.266 0.000 1.122 29 F CA -1.061 57.031 58.000 0.152 0.000 1.129 29 F CB 1.211 40.291 39.000 0.133 0.000 1.173 29 F HN 0.118 nan 8.300 nan 0.000 0.489 30 S N 1.508 117.083 115.700 -0.210 0.000 2.540 30 S HA 0.046 4.512 4.470 -0.007 0.000 0.218 30 S C 0.408 174.792 174.600 -0.361 0.000 0.977 30 S CA -0.213 57.926 58.200 -0.102 0.000 0.918 30 S CB -0.288 62.812 63.200 -0.166 0.000 0.806 30 S HN 0.625 nan 8.310 nan 0.000 0.496 31 D N 1.995 122.091 120.400 -0.507 0.000 2.608 31 D HA 0.338 4.974 4.640 -0.007 0.000 0.224 31 D C -0.485 175.894 176.300 0.131 0.000 1.123 31 D CA -0.445 53.383 54.000 -0.287 0.000 1.030 31 D CB -0.830 39.762 40.800 -0.346 0.000 1.093 31 D HN 0.467 nan 8.370 nan 0.000 0.497 32 F N -0.700 119.288 119.950 0.064 0.000 2.650 32 F HA 0.595 5.118 4.527 -0.007 0.000 0.320 32 F C -0.727 175.081 175.800 0.013 0.000 1.091 32 F CA -1.379 56.681 58.000 0.100 0.000 0.962 32 F CB 0.822 39.922 39.000 0.167 0.000 1.363 32 F HN -0.032 nan 8.300 nan 0.000 0.482 33 E N 1.590 121.926 120.200 0.227 0.000 2.183 33 E HA 0.583 4.928 4.350 -0.007 0.000 0.271 33 E C -1.905 174.804 176.600 0.181 0.000 0.919 33 E CA -1.091 55.333 56.400 0.040 0.000 0.781 33 E CB 2.633 32.232 29.700 -0.168 0.000 1.140 33 E HN 0.734 nan 8.360 nan 0.000 0.402 34 L N 3.678 124.976 121.223 0.126 0.000 2.294 34 L HA 0.423 4.759 4.340 -0.007 0.000 0.283 34 L C -1.663 175.190 176.870 -0.028 0.000 1.015 34 L CA -0.535 54.380 54.840 0.125 0.000 0.831 34 L CB 0.318 42.509 42.059 0.220 0.000 1.217 34 L HN 0.541 nan 8.230 nan 0.000 0.420 35 F N 5.958 125.993 119.950 0.143 0.000 2.445 35 F HA 0.383 4.906 4.527 -0.007 0.000 0.359 35 F C 0.496 176.377 175.800 0.136 0.000 1.101 35 F CA -0.016 58.078 58.000 0.156 0.000 1.177 35 F CB 0.628 39.690 39.000 0.103 0.000 1.110 35 F HN 0.296 nan 8.300 nan 0.000 0.522 36 I N 5.796 126.563 120.570 0.329 0.000 2.337 36 I HA 0.204 4.370 4.170 -0.007 0.000 0.285 36 I C -0.608 175.626 176.117 0.195 0.000 1.041 36 I CA -0.435 61.026 61.300 0.268 0.000 1.199 36 I CB 0.596 38.808 38.000 0.353 0.000 1.370 36 I HN 0.364 nan 8.210 nan 0.000 0.470 37 M N 4.789 124.473 119.600 0.140 0.000 2.206 37 M HA 0.245 4.721 4.480 -0.007 0.000 0.353 37 M C -0.422 175.898 176.300 0.032 0.000 1.242 37 M CA -0.389 54.941 55.300 0.050 0.000 1.179 37 M CB -0.073 32.540 32.600 0.022 0.000 1.374 37 M HN 0.366 nan 8.290 nan 0.000 0.427 38 D N 1.388 121.770 120.400 -0.031 0.000 2.264 38 D HA 0.087 4.723 4.640 -0.007 0.000 0.250 38 D C -0.067 176.272 176.300 0.065 0.000 1.113 38 D CA -0.028 54.020 54.000 0.081 0.000 0.871 38 D CB 1.090 42.015 40.800 0.209 0.000 1.167 38 D HN 0.372 nan 8.370 nan 0.000 0.447 39 D N 2.760 123.241 120.400 0.134 0.000 2.881 39 D HA 0.065 4.701 4.640 -0.007 0.000 0.240 39 D C -0.476 175.917 176.300 0.155 0.000 1.249 39 D CA -0.172 53.878 54.000 0.083 0.000 0.839 39 D CB -0.840 39.943 40.800 -0.028 0.000 1.042 39 D HN 0.428 nan 8.370 nan 0.000 0.475 40 N N -0.008 118.792 118.700 0.168 0.000 2.753 40 N HA -0.194 4.542 4.740 -0.007 0.000 0.252 40 N C -0.890 174.762 175.510 0.237 0.000 1.071 40 N CA 0.351 53.506 53.050 0.174 0.000 0.690 40 N CB -1.279 37.283 38.487 0.125 0.000 0.906 40 N HN 0.002 nan 8.380 nan 0.000 0.552 41 S N 0.360 116.194 115.700 0.223 0.000 2.608 41 S HA 0.181 4.647 4.470 -0.007 0.000 0.261 41 S C 0.840 175.477 174.600 0.062 0.000 1.314 41 S CA -0.357 57.910 58.200 0.111 0.000 0.992 41 S CB 0.402 63.649 63.200 0.079 0.000 0.935 41 S HN 0.581 nan 8.310 nan 0.000 0.564 42 N N 0.346 119.039 118.700 -0.012 0.000 2.326 42 N HA 0.028 4.764 4.740 -0.007 0.000 0.239 42 N C 0.788 176.307 175.510 0.015 0.000 1.301 42 N CA -0.429 52.620 53.050 -0.001 0.000 0.909 42 N CB 0.510 38.975 38.487 -0.036 0.000 1.156 42 N HN 0.763 nan 8.380 nan 0.000 0.462 43 E N 0.116 120.325 120.200 0.015 0.000 2.085 43 E HA -0.301 4.045 4.350 -0.007 0.000 0.194 43 E C 1.730 178.334 176.600 0.007 0.000 0.994 43 E CA 1.463 57.871 56.400 0.015 0.000 0.801 43 E CB -0.016 29.690 29.700 0.010 0.000 0.743 43 E HN 0.762 nan 8.360 nan 0.000 0.453 44 E N -0.801 119.398 120.200 -0.000 0.000 2.085 44 E HA -0.188 4.158 4.350 -0.007 0.000 0.194 44 E C 1.855 178.459 176.600 0.007 0.000 0.994 44 E CA 1.801 58.200 56.400 -0.002 0.000 0.801 44 E CB 0.025 29.721 29.700 -0.008 0.000 0.743 44 E HN 0.254 nan 8.360 nan 0.000 0.453 45 T N 1.274 115.833 114.554 0.008 0.000 2.737 45 T HA -0.106 4.240 4.350 -0.007 0.000 0.265 45 T C 1.892 176.619 174.700 0.044 0.000 1.038 45 T CA 1.105 63.221 62.100 0.026 0.000 1.144 45 T CB -0.181 68.695 68.868 0.013 0.000 0.866 45 T HN 0.151 nan 8.240 nan 0.000 0.434 46 L N 1.368 122.618 121.223 0.045 0.000 2.131 46 L HA -0.115 4.221 4.340 -0.007 0.000 0.210 46 L C 2.408 179.272 176.870 -0.010 0.000 1.092 46 L CA 0.916 55.776 54.840 0.034 0.000 0.759 46 L CB -0.698 41.390 42.059 0.049 0.000 0.903 46 L HN 0.234 nan 8.230 nan 0.000 0.435 47 N N -0.299 118.398 118.700 -0.004 0.000 2.270 47 N HA -0.102 4.634 4.740 -0.007 0.000 0.181 47 N C 1.912 177.417 175.510 -0.009 0.000 1.016 47 N CA 0.995 54.033 53.050 -0.020 0.000 0.870 47 N CB -0.429 38.046 38.487 -0.019 0.000 0.979 47 N HN 0.141 nan 8.380 nan 0.000 0.431 48 V N 1.822 121.751 119.914 0.025 0.000 2.358 48 V HA -0.121 3.995 4.120 -0.007 0.000 0.246 48 V C 2.228 178.416 176.094 0.155 0.000 1.047 48 V CA 1.122 63.467 62.300 0.074 0.000 1.035 48 V CB -0.368 31.507 31.823 0.087 0.000 0.658 48 V HN 0.207 nan 8.190 nan 0.000 0.452 49 I N -0.380 120.264 120.570 0.123 0.000 2.394 49 I HA -0.209 3.957 4.170 -0.007 0.000 0.251 49 I C 2.688 178.854 176.117 0.082 0.000 1.136 49 I CA 1.277 62.681 61.300 0.172 0.000 1.425 49 I CB -0.462 37.569 38.000 0.050 0.000 1.079 49 I HN 0.239 nan 8.210 nan 0.000 0.425 50 R N 1.478 121.935 120.500 -0.072 0.000 2.133 50 R HA -0.204 4.132 4.340 -0.007 0.000 0.245 50 R C -0.502 175.708 176.300 -0.151 0.000 1.137 50 R CA 2.306 58.313 56.100 -0.155 0.000 0.947 50 R CB -1.316 28.904 30.300 -0.133 0.000 0.865 50 R HN 0.243 nan 8.270 nan 0.000 0.437 51 P HA -0.125 nan 4.420 nan 0.000 0.220 51 P C 0.750 177.857 177.300 -0.322 0.000 1.148 51 P CA 1.281 64.198 63.100 -0.305 0.000 0.803 51 P CB -0.178 31.258 31.700 -0.441 0.000 0.782 52 F N -0.524 119.384 119.950 -0.070 0.000 2.502 52 F HA -0.011 4.511 4.527 -0.007 0.000 0.298 52 F C 2.203 177.970 175.800 -0.055 0.000 1.111 52 F CA 0.687 58.660 58.000 -0.046 0.000 1.445 52 F CB -1.158 37.827 39.000 -0.025 0.000 1.081 52 F HN -0.195 nan 8.300 nan 0.000 0.558 53 L N -0.208 121.037 121.223 0.036 0.000 2.362 53 L HA -0.174 4.162 4.340 -0.007 0.000 0.219 53 L C 1.622 178.479 176.870 -0.021 0.000 1.134 53 L CA 0.765 55.594 54.840 -0.019 0.000 0.807 53 L CB -0.700 41.283 42.059 -0.126 0.000 0.927 53 L HN 0.218 nan 8.230 nan 0.000 0.447 54 N N -0.235 118.444 118.700 -0.036 0.000 2.550 54 N HA -0.088 4.648 4.740 -0.007 0.000 0.186 54 N C 0.560 176.059 175.510 -0.019 0.000 1.110 54 N CA 0.461 53.487 53.050 -0.040 0.000 0.912 54 N CB -0.015 38.433 38.487 -0.065 0.000 0.968 54 N HN 0.342 nan 8.380 nan 0.000 0.448 55 D N 1.482 121.891 120.400 0.015 0.000 2.343 55 D HA -0.005 4.631 4.640 -0.007 0.000 0.255 55 D C 0.781 177.074 176.300 -0.011 0.000 1.187 55 D CA -0.308 53.703 54.000 0.018 0.000 0.875 55 D CB 0.692 41.538 40.800 0.077 0.000 1.136 55 D HN 0.175 nan 8.370 nan 0.000 0.469 56 N N 3.469 122.145 118.700 -0.041 0.000 2.520 56 N HA -0.158 4.578 4.740 -0.007 0.000 0.185 56 N C 1.104 176.566 175.510 -0.080 0.000 1.068 56 N CA 0.873 53.889 53.050 -0.057 0.000 0.911 56 N CB -0.069 38.379 38.487 -0.066 0.000 0.961 56 N HN 0.336 nan 8.380 nan 0.000 0.446 57 R N -0.223 120.216 120.500 -0.101 0.000 2.297 57 R HA 0.221 4.557 4.340 -0.007 0.000 0.197 57 R C -0.278 175.979 176.300 -0.071 0.000 0.943 57 R CA -0.036 55.979 56.100 -0.142 0.000 1.038 57 R CB 0.383 30.509 30.300 -0.290 0.000 0.957 57 R HN 0.082 nan 8.270 nan 0.000 0.484 58 V N 2.054 121.958 119.914 -0.017 0.000 2.530 58 V HA 0.171 4.287 4.120 -0.007 0.000 0.282 58 V C 0.354 176.441 176.094 -0.011 0.000 1.048 58 V CA -0.209 62.105 62.300 0.022 0.000 0.997 58 V CB 1.295 33.168 31.823 0.083 0.000 0.987 58 V HN 0.197 nan 8.190 nan 0.000 0.477 59 R N 4.443 124.925 120.500 -0.030 0.000 2.352 59 R HA 0.368 4.704 4.340 -0.007 0.000 0.304 59 R C -1.134 175.246 176.300 0.133 0.000 1.104 59 R CA -0.383 55.715 56.100 -0.004 0.000 0.991 59 R CB 1.328 31.551 30.300 -0.128 0.000 1.140 59 R HN 0.625 nan 8.270 nan 0.000 0.540 60 F N 3.411 123.269 119.950 -0.154 0.000 2.410 60 F HA 0.382 4.905 4.527 -0.006 0.000 0.349 60 F C -1.087 174.489 175.800 -0.373 0.000 1.117 60 F CA -0.621 57.315 58.000 -0.106 0.000 1.104 60 F CB 0.556 39.517 39.000 -0.065 0.000 1.122 60 F HN 0.333 nan 8.300 nan 0.000 0.483 61 Y N 4.465 124.367 120.300 -0.663 0.000 2.391 61 Y HA 0.369 4.915 4.550 -0.007 0.000 0.341 61 Y C -0.470 174.972 175.900 -0.763 0.000 0.965 61 Y CA -0.820 56.972 58.100 -0.513 0.000 1.067 61 Y CB 1.812 40.167 38.460 -0.174 0.000 1.199 61 Y HN 0.531 nan 8.280 nan 0.000 0.450 62 Q N 2.577 122.133 119.800 -0.406 0.000 2.331 62 Q HA 0.512 4.848 4.340 -0.007 0.000 0.267 62 Q C -0.418 175.558 176.000 -0.040 0.000 1.006 62 Q CA -0.705 54.960 55.803 -0.230 0.000 0.818 62 Q CB 1.492 30.187 28.738 -0.071 0.000 1.276 62 Q HN 0.850 nan 8.270 nan 0.000 0.450 63 S N 2.189 117.883 115.700 -0.010 0.000 2.641 63 S HA 0.146 4.612 4.470 -0.007 0.000 0.261 63 S C 0.208 174.829 174.600 0.034 0.000 1.257 63 S CA -0.162 58.045 58.200 0.012 0.000 0.983 63 S CB 0.852 64.052 63.200 0.001 0.000 0.990 63 S HN 0.746 nan 8.310 nan 0.000 0.572 64 D N -0.615 119.804 120.400 0.032 0.000 2.395 64 D HA 0.334 4.970 4.640 -0.007 0.000 0.213 64 D C -0.077 176.248 176.300 0.041 0.000 1.110 64 D CA -0.315 53.709 54.000 0.041 0.000 0.835 64 D CB -0.103 40.718 40.800 0.035 0.000 0.965 64 D HN 0.438 nan 8.370 nan 0.000 0.505 65 I N 1.249 121.839 120.570 0.034 0.000 2.826 65 I HA -0.015 4.151 4.170 -0.007 0.000 0.295 65 I C 0.518 176.665 176.117 0.050 0.000 1.213 65 I CA 0.794 62.112 61.300 0.030 0.000 1.436 65 I CB 0.150 38.152 38.000 0.003 0.000 1.348 65 I HN -0.097 nan 8.210 nan 0.000 0.570 66 S N 3.944 119.675 115.700 0.052 0.000 2.603 66 S HA 0.699 5.165 4.470 -0.007 0.000 0.274 66 S C -0.393 174.246 174.600 0.065 0.000 1.168 66 S CA 0.252 58.492 58.200 0.066 0.000 0.963 66 S CB 1.299 64.536 63.200 0.061 0.000 1.078 66 S HN 1.356 nan 8.310 nan 0.000 0.477 67 G N 2.014 110.862 108.800 0.080 0.000 2.662 67 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.686 67 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.686 67 G C 0.509 175.467 174.900 0.097 0.000 1.271 67 G CA -0.256 44.892 45.100 0.079 0.000 0.816 67 G HN 1.509 nan 8.290 nan 0.000 0.608 68 V N 1.153 121.124 119.914 0.095 0.000 2.407 68 V HA -0.078 4.038 4.120 -0.007 0.000 0.248 68 V C 2.786 178.920 176.094 0.066 0.000 1.055 68 V CA 3.219 65.583 62.300 0.107 0.000 1.049 68 V CB -0.495 31.372 31.823 0.074 0.000 0.662 68 V HN 0.930 nan 8.190 nan 0.000 0.455 69 K N -0.211 120.214 120.400 0.043 0.000 2.002 69 K HA -0.234 4.082 4.320 -0.007 0.000 0.209 69 K C 2.101 178.727 176.600 0.042 0.000 1.048 69 K CA 2.297 58.600 56.287 0.027 0.000 0.930 69 K CB -0.304 32.208 32.500 0.020 0.000 0.714 69 K HN 0.641 nan 8.250 nan 0.000 0.438 70 E N -0.115 120.116 120.200 0.052 0.000 2.106 70 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 70 E C 2.136 178.787 176.600 0.086 0.000 0.984 70 E CA 0.674 57.107 56.400 0.055 0.000 0.806 70 E CB 0.096 29.823 29.700 0.045 0.000 0.750 70 E HN 0.238 nan 8.360 nan 0.000 0.458 71 R N 0.173 120.752 120.500 0.131 0.000 2.189 71 R HA -0.058 4.278 4.340 -0.007 0.000 0.223 71 R C 2.089 178.610 176.300 0.369 0.000 1.092 71 R CA 1.535 57.774 56.100 0.232 0.000 0.989 71 R CB -0.279 30.209 30.300 0.313 0.000 0.876 71 R HN 0.267 nan 8.270 nan 0.000 0.457 72 T N -3.316 111.345 114.554 0.179 0.000 3.054 72 T HA 0.104 4.450 4.350 -0.007 0.000 0.255 72 T C 1.422 176.174 174.700 0.088 0.000 1.035 72 T CA -0.176 61.968 62.100 0.073 0.000 0.941 72 T CB 0.600 69.349 68.868 -0.198 0.000 1.026 72 T HN 0.213 nan 8.240 nan 0.000 0.533 73 E N 1.617 121.865 120.200 0.081 0.000 2.150 73 E HA -0.023 4.323 4.350 -0.007 0.000 0.193 73 E C 0.189 176.814 176.600 0.042 0.000 0.985 73 E CA 0.737 57.163 56.400 0.043 0.000 0.814 73 E CB 0.226 29.944 29.700 0.030 0.000 0.752 73 E HN 0.519 nan 8.360 nan 0.000 0.466 74 K N -0.701 119.733 120.400 0.057 0.000 2.509 74 K HA 0.283 4.599 4.320 -0.007 0.000 0.266 74 K C -1.247 175.271 176.600 -0.136 0.000 0.987 74 K CA -0.713 55.559 56.287 -0.025 0.000 0.868 74 K CB 1.993 34.454 32.500 -0.064 0.000 1.421 74 K HN -0.264 nan 8.250 nan 0.000 0.444 75 T N 2.841 117.170 114.554 -0.374 0.000 2.750 75 T HA 0.067 4.413 4.350 -0.007 0.000 0.286 75 T C 1.142 175.402 174.700 -0.734 0.000 0.911 75 T CA -0.186 61.336 62.100 -0.963 0.000 1.130 75 T CB 0.236 68.604 68.868 -0.834 0.000 0.873 75 T HN 0.323 nan 8.240 nan 0.000 0.536 76 R N 2.519 122.682 120.500 -0.562 0.000 2.091 76 R HA -0.130 4.206 4.340 -0.007 0.000 0.238 76 R C 2.092 178.244 176.300 -0.248 0.000 1.136 76 R CA 1.700 57.655 56.100 -0.243 0.000 0.959 76 R CB -0.732 29.534 30.300 -0.058 0.000 0.856 76 R HN 0.890 nan 8.270 nan 0.000 0.437 77 Y N -1.082 119.121 120.300 -0.163 0.000 2.352 77 Y HA 0.167 4.714 4.550 -0.006 0.000 0.292 77 Y C 2.225 177.974 175.900 -0.251 0.000 1.136 77 Y CA 0.466 58.470 58.100 -0.159 0.000 1.227 77 Y CB -0.802 37.606 38.460 -0.087 0.000 0.991 77 Y HN -0.042 nan 8.280 nan 0.000 0.545 78 A N 1.516 123.983 122.820 -0.588 0.000 1.898 78 A HA 0.027 4.343 4.320 -0.007 0.000 0.216 78 A C 2.502 179.940 177.584 -0.243 0.000 1.181 78 A CA 1.697 53.542 52.037 -0.321 0.000 0.620 78 A CB -1.318 17.582 19.000 -0.166 0.000 0.819 78 A HN 0.601 nan 8.150 nan 0.000 0.442 79 A N -0.179 122.504 122.820 -0.228 0.000 1.902 79 A HA -0.055 4.261 4.320 -0.007 0.000 0.217 79 A C 2.158 179.650 177.584 -0.154 0.000 1.181 79 A CA 1.525 53.471 52.037 -0.150 0.000 0.623 79 A CB -0.582 18.343 19.000 -0.126 0.000 0.818 79 A HN 0.470 nan 8.150 nan 0.000 0.443 80 L N -0.812 120.310 121.223 -0.168 0.000 2.093 80 L HA -0.113 4.222 4.340 -0.007 0.000 0.208 80 L C 2.429 179.167 176.870 -0.220 0.000 1.085 80 L CA 0.955 55.701 54.840 -0.157 0.000 0.755 80 L CB -0.441 41.556 42.059 -0.103 0.000 0.904 80 L HN 0.368 nan 8.230 nan 0.000 0.435 81 I N -0.011 120.372 120.570 -0.311 0.000 2.315 81 I HA -0.271 3.895 4.170 -0.007 0.000 0.248 81 I C 2.146 178.059 176.117 -0.341 0.000 1.117 81 I CA 0.948 61.986 61.300 -0.437 0.000 1.404 81 I CB -0.335 37.101 38.000 -0.940 0.000 1.071 81 I HN 0.333 nan 8.210 nan 0.000 0.419 82 N N 0.538 119.102 118.700 -0.226 0.000 2.166 82 N HA -0.241 4.495 4.740 -0.007 0.000 0.186 82 N C 1.768 177.237 175.510 -0.068 0.000 1.019 82 N CA 1.108 54.144 53.050 -0.024 0.000 0.856 82 N CB -0.349 38.175 38.487 0.062 0.000 0.993 82 N HN 0.467 nan 8.380 nan 0.000 0.426 83 Q N 0.415 120.125 119.800 -0.151 0.000 2.084 83 Q HA -0.045 4.291 4.340 -0.007 0.000 0.202 83 Q C 1.824 177.622 176.000 -0.336 0.000 0.978 83 Q CA 1.565 57.248 55.803 -0.199 0.000 0.844 83 Q CB -0.061 28.552 28.738 -0.207 0.000 0.898 83 Q HN 0.349 nan 8.270 nan 0.000 0.426 84 A N 0.703 123.256 122.820 -0.444 0.000 1.933 84 A HA -0.148 4.168 4.320 -0.007 0.000 0.218 84 A C 1.983 179.156 177.584 -0.685 0.000 1.175 84 A CA 1.151 52.709 52.037 -0.799 0.000 0.628 84 A CB -0.608 17.934 19.000 -0.764 0.000 0.814 84 A HN 0.476 nan 8.150 nan 0.000 0.444 85 I N -0.703 119.638 120.570 -0.381 0.000 2.226 85 I HA -0.267 3.899 4.170 -0.007 0.000 0.245 85 I C 2.463 178.499 176.117 -0.134 0.000 1.100 85 I CA 1.696 62.838 61.300 -0.264 0.000 1.374 85 I CB -0.293 37.482 38.000 -0.374 0.000 1.057 85 I HN 0.413 nan 8.210 nan 0.000 0.413 86 E N 0.264 120.414 120.200 -0.082 0.000 2.204 86 E HA -0.188 4.158 4.350 -0.007 0.000 0.195 86 E C 2.051 178.636 176.600 -0.024 0.000 0.990 86 E CA 1.078 57.490 56.400 0.019 0.000 0.821 86 E CB 0.080 29.797 29.700 0.029 0.000 0.750 86 E HN 0.469 nan 8.360 nan 0.000 0.477 87 M N -0.375 119.145 119.600 -0.133 0.000 2.441 87 M HA 0.188 4.664 4.480 -0.007 0.000 0.244 87 M C 0.479 176.843 176.300 0.105 0.000 1.122 87 M CA -0.346 54.934 55.300 -0.034 0.000 1.041 87 M CB 0.742 33.296 32.600 -0.077 0.000 1.438 87 M HN -0.067 nan 8.290 nan 0.000 0.484 88 A N 1.250 124.081 122.820 0.019 0.000 2.477 88 A HA 0.076 4.392 4.320 -0.007 0.000 0.246 88 A C 0.697 178.344 177.584 0.105 0.000 1.078 88 A CA 0.138 52.292 52.037 0.195 0.000 0.770 88 A CB 0.218 19.298 19.000 0.133 0.000 1.011 88 A HN 0.490 nan 8.150 nan 0.000 0.494 89 E N 1.770 122.043 120.200 0.122 0.000 2.473 89 E HA 0.124 4.470 4.350 -0.007 0.000 0.204 89 E C 1.048 177.620 176.600 -0.047 0.000 0.994 89 E CA 0.167 56.564 56.400 -0.005 0.000 0.945 89 E CB 0.562 30.275 29.700 0.021 0.000 0.990 89 E HN 0.815 nan 8.360 nan 0.000 0.493 90 G N 1.285 110.097 108.800 0.019 0.000 2.483 90 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.248 90 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.248 90 G C 0.417 175.293 174.900 -0.040 0.000 1.248 90 G CA -0.264 44.839 45.100 0.006 0.000 0.838 90 G HN 0.080 nan 8.290 nan 0.000 0.566 91 E N 0.209 120.344 120.200 -0.108 0.000 2.107 91 E HA -0.080 4.266 4.350 -0.007 0.000 0.191 91 E C -0.315 176.328 176.600 0.070 0.000 0.982 91 E CA 0.683 57.005 56.400 -0.129 0.000 0.809 91 E CB 0.004 29.468 29.700 -0.394 0.000 0.756 91 E HN 0.449 nan 8.360 nan 0.000 0.459 92 Y N 0.171 120.485 120.300 0.023 0.000 2.409 92 Y HA 0.377 4.923 4.550 -0.007 0.000 0.339 92 Y C 0.181 176.025 175.900 -0.094 0.000 1.033 92 Y CA -1.591 56.485 58.100 -0.041 0.000 1.094 92 Y CB 1.129 39.539 38.460 -0.083 0.000 1.210 92 Y HN -0.086 nan 8.280 nan 0.000 0.456 93 I N 2.035 122.544 120.570 -0.102 0.000 2.441 93 I HA 0.508 4.674 4.170 -0.007 0.000 0.295 93 I C 0.212 176.008 176.117 -0.535 0.000 0.994 93 I CA -0.453 60.650 61.300 -0.328 0.000 1.144 93 I CB 1.675 39.404 38.000 -0.452 0.000 1.314 93 I HN 0.585 nan 8.210 nan 0.000 0.445 94 T N 5.102 119.363 114.554 -0.488 0.000 2.841 94 T HA 0.706 5.052 4.350 -0.007 0.000 0.296 94 T C -1.601 172.795 174.700 -0.506 0.000 1.166 94 T CA -0.288 61.554 62.100 -0.429 0.000 1.007 94 T CB 1.268 70.058 68.868 -0.130 0.000 1.253 94 T HN 0.265 nan 8.240 nan 0.000 0.511 95 Y N 0.255 120.693 120.300 0.231 0.000 2.524 95 Y HA 0.812 5.358 4.550 -0.007 0.000 0.344 95 Y C 0.309 176.411 175.900 0.337 0.000 1.012 95 Y CA -0.843 57.414 58.100 0.262 0.000 1.068 95 Y CB 2.248 40.895 38.460 0.311 0.000 1.249 95 Y HN 0.890 nan 8.280 nan 0.000 0.468 96 A N 0.739 123.778 122.820 0.363 0.000 2.556 96 A HA 0.879 5.195 4.320 -0.007 0.000 0.294 96 A C -0.681 176.943 177.584 0.066 0.000 1.091 96 A CA -0.536 51.603 52.037 0.170 0.000 0.704 96 A CB 1.405 20.324 19.000 -0.135 0.000 1.300 96 A HN 0.753 nan 8.150 nan 0.000 0.406 97 T N -2.081 112.455 114.554 -0.029 0.000 2.888 97 T HA 0.556 4.902 4.350 -0.007 0.000 0.288 97 T C -0.000 174.657 174.700 -0.072 0.000 1.063 97 T CA 0.123 62.164 62.100 -0.099 0.000 1.010 97 T CB 1.500 70.237 68.868 -0.219 0.000 1.214 97 T HN 0.619 nan 8.240 nan 0.000 0.533 98 D N -0.399 119.965 120.400 -0.060 0.000 2.363 98 D HA 0.012 4.648 4.640 -0.007 0.000 0.226 98 D C 0.536 176.830 176.300 -0.009 0.000 1.020 98 D CA 0.308 54.294 54.000 -0.024 0.000 0.892 98 D CB -0.267 40.537 40.800 0.006 0.000 0.900 98 D HN 0.725 nan 8.370 nan 0.000 0.531 99 D N -1.240 119.123 120.400 -0.061 0.000 2.563 99 D HA 0.046 4.682 4.640 -0.007 0.000 0.237 99 D C -0.172 176.132 176.300 0.007 0.000 1.282 99 D CA -0.595 53.362 54.000 -0.072 0.000 0.816 99 D CB -0.638 39.945 40.800 -0.363 0.000 1.066 99 D HN 0.089 nan 8.370 nan 0.000 0.501 100 N N 0.769 119.481 118.700 0.019 0.000 2.319 100 N HA 0.323 5.059 4.740 -0.007 0.000 0.305 100 N C -1.191 174.371 175.510 0.087 0.000 1.103 100 N CA -0.450 52.635 53.050 0.059 0.000 0.815 100 N CB 1.668 40.190 38.487 0.058 0.000 1.288 100 N HN -0.166 nan 8.380 nan 0.000 0.493 101 I N 3.081 123.732 120.570 0.135 0.000 2.433 101 I HA 0.302 4.468 4.170 -0.007 0.000 0.292 101 I C -0.492 175.780 176.117 0.259 0.000 1.001 101 I CA -0.596 60.793 61.300 0.149 0.000 1.119 101 I CB 0.734 38.839 38.000 0.175 0.000 1.289 101 I HN 0.461 nan 8.210 nan 0.000 0.438 102 Y N 4.849 125.169 120.300 0.032 0.000 2.309 102 Y HA 0.322 4.868 4.550 -0.007 0.000 0.327 102 Y C 0.767 176.688 175.900 0.035 0.000 1.172 102 Y CA -1.079 57.035 58.100 0.022 0.000 1.280 102 Y CB 0.814 39.269 38.460 -0.009 0.000 1.234 102 Y HN 0.336 nan 8.280 nan 0.000 0.512 103 M N 5.013 124.701 119.600 0.148 0.000 2.240 103 M HA 0.131 4.607 4.480 -0.007 0.000 0.333 103 M C -1.290 175.069 176.300 0.098 0.000 1.110 103 M CA -1.988 53.372 55.300 0.101 0.000 1.173 103 M CB 0.257 32.891 32.600 0.057 0.000 1.458 103 M HN 0.302 nan 8.290 nan 0.000 0.458 104 P HA -0.134 nan 4.420 nan 0.000 0.218 104 P C 0.222 177.577 177.300 0.091 0.000 1.148 104 P CA 1.422 64.582 63.100 0.100 0.000 0.822 104 P CB 0.224 31.976 31.700 0.087 0.000 0.784 105 D N -1.927 118.510 120.400 0.062 0.000 2.342 105 D HA 0.058 4.694 4.640 -0.007 0.000 0.221 105 D C 1.759 178.064 176.300 0.008 0.000 1.101 105 D CA -0.033 53.998 54.000 0.052 0.000 0.837 105 D CB -0.189 40.636 40.800 0.041 0.000 0.938 105 D HN 0.127 nan 8.370 nan 0.000 0.508 106 R N 0.685 121.167 120.500 -0.030 0.000 2.080 106 R HA -0.096 4.239 4.340 -0.007 0.000 0.236 106 R C 2.020 178.228 176.300 -0.153 0.000 1.137 106 R CA 1.039 57.057 56.100 -0.137 0.000 0.943 106 R CB -0.193 29.925 30.300 -0.304 0.000 0.846 106 R HN 0.143 nan 8.270 nan 0.000 0.431 107 L N 0.669 121.830 121.223 -0.103 0.000 2.046 107 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 107 L C 2.561 179.320 176.870 -0.185 0.000 1.077 107 L CA 0.610 55.376 54.840 -0.123 0.000 0.747 107 L CB -0.531 41.547 42.059 0.031 0.000 0.896 107 L HN 0.298 nan 8.230 nan 0.000 0.432 108 L N 0.283 121.501 121.223 -0.009 0.000 2.012 108 L HA -0.231 4.105 4.340 -0.007 0.000 0.210 108 L C 2.493 179.321 176.870 -0.068 0.000 1.073 108 L CA 1.907 56.756 54.840 0.015 0.000 0.748 108 L CB -0.503 41.640 42.059 0.140 0.000 0.891 108 L HN 0.092 nan 8.230 nan 0.000 0.431 109 K N -1.295 119.070 120.400 -0.059 0.000 2.097 109 K HA -0.109 4.207 4.320 -0.007 0.000 0.205 109 K C 2.034 178.568 176.600 -0.110 0.000 1.050 109 K CA 1.779 58.026 56.287 -0.068 0.000 0.938 109 K CB -0.207 32.258 32.500 -0.057 0.000 0.718 109 K HN 0.368 nan 8.250 nan 0.000 0.442 110 M N 0.240 119.747 119.600 -0.156 0.000 2.156 110 M HA -0.126 4.350 4.480 -0.007 0.000 0.264 110 M C 2.183 178.349 176.300 -0.223 0.000 1.067 110 M CA 1.115 56.302 55.300 -0.188 0.000 1.131 110 M CB -0.152 32.325 32.600 -0.206 0.000 1.368 110 M HN -0.077 nan 8.290 nan 0.000 0.416 111 V N 0.549 120.315 119.914 -0.248 0.000 2.343 111 V HA -0.265 3.851 4.120 -0.007 0.000 0.247 111 V C 2.339 178.379 176.094 -0.090 0.000 1.051 111 V CA 1.833 64.017 62.300 -0.194 0.000 1.036 111 V CB -0.686 30.834 31.823 -0.507 0.000 0.654 111 V HN 0.434 nan 8.190 nan 0.000 0.451 112 R N -0.407 120.036 120.500 -0.095 0.000 2.092 112 R HA -0.184 4.151 4.340 -0.007 0.000 0.231 112 R C 2.340 178.615 176.300 -0.042 0.000 1.119 112 R CA 1.500 57.577 56.100 -0.039 0.000 0.970 112 R CB -0.210 30.077 30.300 -0.022 0.000 0.864 112 R HN 0.491 nan 8.270 nan 0.000 0.440 113 E N 0.998 121.164 120.200 -0.057 0.000 2.051 113 E HA -0.129 4.217 4.350 -0.007 0.000 0.192 113 E C 1.775 178.364 176.600 -0.020 0.000 0.991 113 E CA 1.187 57.589 56.400 0.003 0.000 0.799 113 E CB -0.106 29.561 29.700 -0.056 0.000 0.748 113 E HN 0.223 nan 8.360 nan 0.000 0.449 114 L N 0.442 121.562 121.223 -0.171 0.000 2.109 114 L HA -0.124 4.212 4.340 -0.007 0.000 0.207 114 L C 1.838 178.677 176.870 -0.052 0.000 1.086 114 L CA 1.080 55.774 54.840 -0.244 0.000 0.760 114 L CB -0.300 41.303 42.059 -0.760 0.000 0.910 114 L HN 0.112 nan 8.230 nan 0.000 0.437 115 D N -0.689 119.733 120.400 0.035 0.000 2.178 115 D HA -0.135 4.501 4.640 -0.007 0.000 0.202 115 D C 2.140 178.420 176.300 -0.034 0.000 0.974 115 D CA 1.364 55.409 54.000 0.074 0.000 0.841 115 D CB -0.019 40.828 40.800 0.078 0.000 0.953 115 D HN 0.207 nan 8.370 nan 0.000 0.478 116 T N -0.401 114.080 114.554 -0.123 0.000 3.014 116 T HA -0.024 4.322 4.350 -0.007 0.000 0.263 116 T C 0.489 174.887 174.700 -0.504 0.000 1.078 116 T CA 0.575 62.483 62.100 -0.320 0.000 1.135 116 T CB 0.123 68.732 68.868 -0.431 0.000 0.895 116 T HN 0.250 nan 8.240 nan 0.000 0.480 117 H N 0.661 119.676 119.070 -0.091 0.000 2.736 117 H HA 0.237 4.789 4.556 -0.007 0.000 0.271 117 H C -2.185 173.070 175.328 -0.121 0.000 1.184 117 H CA -2.022 53.953 56.048 -0.123 0.000 1.378 117 H CB 1.528 31.172 29.762 -0.197 0.000 1.428 117 H HN 0.098 nan 8.280 nan 0.000 0.500 118 P HA -0.195 nan 4.420 nan 0.000 0.219 118 P C 1.649 178.950 177.300 0.003 0.000 1.146 118 P CA 1.100 64.206 63.100 0.010 0.000 0.808 118 P CB 0.447 32.157 31.700 0.016 0.000 0.779 119 E N 0.475 120.665 120.200 -0.017 0.000 2.358 119 E HA -0.077 4.269 4.350 -0.007 0.000 0.195 119 E C 0.199 176.728 176.600 -0.117 0.000 1.010 119 E CA 0.729 57.114 56.400 -0.026 0.000 0.856 119 E CB -0.441 29.252 29.700 -0.012 0.000 0.795 119 E HN 0.234 nan 8.360 nan 0.000 0.504 120 K N 0.440 120.677 120.400 -0.271 0.000 2.234 120 K HA 0.453 4.769 4.320 -0.007 0.000 0.282 120 K C 0.252 176.759 176.600 -0.154 0.000 1.039 120 K CA 0.325 56.352 56.287 -0.434 0.000 0.928 120 K CB 1.611 33.705 32.500 -0.677 0.000 1.039 120 K HN 0.082 nan 8.250 nan 0.000 0.470 121 A N 2.827 125.610 122.820 -0.062 0.000 2.138 121 A HA 0.182 4.498 4.320 -0.007 0.000 0.203 121 A C 0.083 177.526 177.584 -0.235 0.000 1.286 121 A CA 0.164 52.111 52.037 -0.150 0.000 0.929 121 A CB 0.809 19.658 19.000 -0.252 0.000 0.975 121 A HN 0.377 nan 8.150 nan 0.000 0.480 122 V N 2.180 121.970 119.914 -0.207 0.000 2.483 122 V HA 0.505 4.621 4.120 -0.007 0.000 0.297 122 V C -0.707 175.270 176.094 -0.195 0.000 1.027 122 V CA -0.510 61.588 62.300 -0.337 0.000 0.855 122 V CB 1.312 32.665 31.823 -0.783 0.000 0.995 122 V HN 0.466 nan 8.190 nan 0.000 0.424 123 I N 2.915 123.395 120.570 -0.150 0.000 2.740 123 I HA 0.902 5.068 4.170 -0.007 0.000 0.303 123 I C -1.051 175.109 176.117 0.070 0.000 1.044 123 I CA -0.983 60.302 61.300 -0.025 0.000 1.064 123 I CB 2.258 40.200 38.000 -0.096 0.000 1.249 123 I HN 0.677 nan 8.210 nan 0.000 0.433 124 Y N 2.132 122.411 120.300 -0.034 0.000 2.524 124 Y HA 0.827 5.373 4.550 -0.007 0.000 0.347 124 Y C -0.498 175.398 175.900 -0.006 0.000 1.005 124 Y CA -1.094 57.010 58.100 0.005 0.000 1.025 124 Y CB 1.071 39.575 38.460 0.074 0.000 1.275 124 Y HN 0.812 nan 8.280 nan 0.000 0.460 125 S N 2.210 117.883 115.700 -0.045 0.000 2.747 125 S HA 0.947 5.413 4.470 -0.007 0.000 0.300 125 S C -0.046 174.528 174.600 -0.044 0.000 1.121 125 S CA -0.463 57.655 58.200 -0.137 0.000 0.995 125 S CB 1.288 64.436 63.200 -0.087 0.000 1.113 125 S HN 1.339 nan 8.310 nan 0.000 0.547 126 A N 0.591 123.375 122.820 -0.061 0.000 2.313 126 A HA 0.691 5.007 4.320 -0.007 0.000 0.261 126 A C 0.291 177.887 177.584 0.020 0.000 1.090 126 A CA -0.386 51.651 52.037 -0.001 0.000 0.807 126 A CB 0.242 19.228 19.000 -0.025 0.000 1.055 126 A HN 1.104 nan 8.150 nan 0.000 0.492 127 S N -0.714 115.003 115.700 0.028 0.000 2.540 127 S HA 0.597 5.063 4.470 -0.007 0.000 0.275 127 S C -0.881 173.704 174.600 -0.025 0.000 1.123 127 S CA -0.735 57.477 58.200 0.020 0.000 0.907 127 S CB 1.154 64.390 63.200 0.060 0.000 1.081 127 S HN 0.834 nan 8.310 nan 0.000 0.476 128 K N 1.873 122.234 120.400 -0.065 0.000 2.371 128 K HA 0.686 5.002 4.320 -0.007 0.000 0.251 128 K C -1.456 175.025 176.600 -0.198 0.000 0.934 128 K CA -0.441 55.750 56.287 -0.159 0.000 0.798 128 K CB 1.867 34.222 32.500 -0.242 0.000 1.204 128 K HN 0.592 nan 8.250 nan 0.000 0.427 129 T N 2.930 117.347 114.554 -0.228 0.000 2.841 129 T HA 0.352 4.698 4.350 -0.007 0.000 0.285 129 T C -1.493 173.069 174.700 -0.231 0.000 0.991 129 T CA -0.426 61.552 62.100 -0.202 0.000 0.966 129 T CB 0.356 69.147 68.868 -0.128 0.000 0.962 129 T HN 0.342 nan 8.240 nan 0.000 0.438 130 Y N 2.061 122.273 120.300 -0.146 0.000 2.331 130 Y HA 0.404 4.951 4.550 -0.005 0.000 0.338 130 Y C 0.475 176.408 175.900 0.054 0.000 0.992 130 Y CA -0.785 57.320 58.100 0.009 0.000 1.121 130 Y CB 0.804 39.262 38.460 -0.002 0.000 1.184 130 Y HN 0.647 nan 8.280 nan 0.000 0.469 131 H N 3.591 122.801 119.070 0.232 0.000 2.552 131 H HA 0.459 5.011 4.556 -0.007 0.000 0.311 131 H C -0.671 174.772 175.328 0.191 0.000 1.071 131 H CA -0.444 55.712 56.048 0.180 0.000 1.307 131 H CB 0.564 30.392 29.762 0.111 0.000 1.416 131 H HN 0.512 nan 8.280 nan 0.000 0.464 132 L N 3.196 124.576 121.223 0.262 0.000 2.331 132 L HA 0.504 4.840 4.340 -0.007 0.000 0.275 132 L C 0.336 177.289 176.870 0.137 0.000 1.022 132 L CA -0.521 54.430 54.840 0.184 0.000 0.812 132 L CB 1.454 43.598 42.059 0.142 0.000 1.257 132 L HN 0.824 nan 8.230 nan 0.000 0.435 138 I N 1.955 122.586 120.570 0.101 0.000 2.471 138 I HA 0.017 4.183 4.170 -0.007 0.000 0.286 138 I C 1.742 177.946 176.117 0.144 0.000 1.079 138 I CA -0.033 61.370 61.300 0.172 0.000 1.398 138 I CB 0.983 39.117 38.000 0.222 0.000 1.403 138 I HN 0.268 nan 8.210 nan 0.000 0.530 139 V N 2.276 122.282 119.914 0.153 0.000 3.431 139 V HA 0.321 4.437 4.120 -0.007 0.000 0.253 139 V C 0.612 176.748 176.094 0.069 0.000 1.184 139 V CA 0.492 62.850 62.300 0.097 0.000 1.104 139 V CB -0.209 31.664 31.823 0.082 0.000 0.799 139 V HN 0.739 nan 8.190 nan 0.000 0.462 140 K N -0.001 120.463 120.400 0.107 0.000 2.546 140 K HA 0.577 4.893 4.320 -0.007 0.000 0.264 140 K C -1.518 175.166 176.600 0.139 0.000 0.937 140 K CA -0.428 55.869 56.287 0.016 0.000 0.833 140 K CB 2.783 35.120 32.500 -0.271 0.000 1.378 140 K HN 0.367 nan 8.250 nan 0.000 0.432 141 E N 1.404 121.636 120.200 0.053 0.000 2.241 141 E HA 0.297 4.643 4.350 -0.007 0.000 0.263 141 E C -1.446 175.131 176.600 -0.040 0.000 0.882 141 E CA -0.673 55.719 56.400 -0.014 0.000 0.769 141 E CB 2.392 32.048 29.700 -0.074 0.000 1.185 141 E HN 0.373 nan 8.360 nan 0.000 0.415 142 T N 1.738 116.275 114.554 -0.029 0.000 2.829 142 T HA 0.463 4.809 4.350 -0.007 0.000 0.280 142 T C -0.546 174.116 174.700 -0.062 0.000 0.999 142 T CA -0.539 61.555 62.100 -0.010 0.000 0.983 142 T CB 1.523 70.444 68.868 0.089 0.000 0.968 142 T HN 0.090 nan 8.240 nan 0.000 0.446 143 V N 3.566 123.455 119.914 -0.041 0.000 2.604 143 V HA 0.519 4.635 4.120 -0.007 0.000 0.305 143 V C -0.228 175.864 176.094 -0.004 0.000 1.043 143 V CA -1.016 61.260 62.300 -0.040 0.000 0.888 143 V CB 2.023 33.820 31.823 -0.044 0.000 0.995 143 V HN 0.729 nan 8.190 nan 0.000 0.429 144 R N 4.893 125.400 120.500 0.012 0.000 2.275 144 R HA 0.410 4.746 4.340 -0.007 0.000 0.326 144 R C -2.640 173.694 176.300 0.056 0.000 0.973 144 R CA -1.628 54.498 56.100 0.042 0.000 0.854 144 R CB 1.696 32.034 30.300 0.064 0.000 1.156 144 R HN 0.460 nan 8.270 nan 0.000 0.487 145 P HA 0.096 nan 4.420 nan 0.000 0.273 145 P C -0.840 176.517 177.300 0.094 0.000 1.250 145 P CA -0.437 62.689 63.100 0.043 0.000 0.793 145 P CB 0.890 32.607 31.700 0.027 0.000 1.011 146 A N 0.413 123.236 122.820 0.004 0.000 2.893 146 A HA 0.580 4.896 4.320 -0.007 0.000 0.333 146 A C 0.482 177.991 177.584 -0.126 0.000 1.152 146 A CA -0.175 51.783 52.037 -0.131 0.000 0.782 146 A CB -0.212 18.474 19.000 -0.522 0.000 1.108 146 A HN 0.455 nan 8.150 nan 0.000 0.469 147 A N 1.404 124.226 122.820 0.003 0.000 2.469 147 A HA 0.481 4.797 4.320 -0.007 0.000 0.245 147 A C 0.488 178.081 177.584 0.015 0.000 1.221 147 A CA 0.604 52.637 52.037 -0.007 0.000 0.946 147 A CB 0.173 19.178 19.000 0.009 0.000 1.049 147 A HN 0.921 nan 8.150 nan 0.000 0.529 148 Q N -0.928 118.911 119.800 0.065 0.000 2.435 148 Q HA 0.605 4.941 4.340 -0.007 0.000 0.282 148 Q C -1.559 174.496 176.000 0.091 0.000 1.020 148 Q CA -0.840 54.997 55.803 0.057 0.000 0.820 148 Q CB 1.575 30.338 28.738 0.041 0.000 1.436 148 Q HN -0.085 nan 8.270 nan 0.000 0.395 149 V N 1.909 121.827 119.914 0.007 0.000 2.585 149 V HA 0.298 4.414 4.120 -0.007 0.000 0.296 149 V C 0.100 176.133 176.094 -0.103 0.000 1.035 149 V CA 0.653 62.886 62.300 -0.110 0.000 1.084 149 V CB 0.914 32.583 31.823 -0.257 0.000 0.953 149 V HN 0.837 nan 8.190 nan 0.000 0.483 150 T N 4.217 118.668 114.554 -0.172 0.000 2.886 150 T HA 0.410 4.756 4.350 -0.007 0.000 0.292 150 T C -0.371 174.157 174.700 -0.287 0.000 1.012 150 T CA -0.459 61.536 62.100 -0.175 0.000 0.982 150 T CB 0.849 69.596 68.868 -0.202 0.000 1.018 150 T HN 0.630 nan 8.240 nan 0.000 0.451 151 W N 3.355 124.550 121.300 -0.175 0.000 3.316 151 W HA 0.403 5.059 4.660 -0.006 0.000 0.327 151 W C 1.022 177.403 176.519 -0.231 0.000 1.232 151 W CA -0.478 56.761 57.345 -0.176 0.000 1.805 151 W CB 0.261 29.628 29.460 -0.154 0.000 1.090 151 W HN 0.592 nan 8.180 nan 0.000 0.654 152 N N -0.061 118.578 118.700 -0.102 0.000 2.752 152 N HA 0.320 5.056 4.740 -0.007 0.000 0.260 152 N C 0.794 176.137 175.510 -0.279 0.000 1.562 152 N CA 0.061 53.025 53.050 -0.143 0.000 0.788 152 N CB 0.446 38.893 38.487 -0.067 0.000 1.192 152 N HN -0.050 nan 8.380 nan 0.000 0.503 153 A N 1.782 124.305 122.820 -0.495 0.000 2.016 153 A HA 0.195 4.511 4.320 -0.007 0.000 0.217 153 A C -1.664 175.746 177.584 -0.290 0.000 1.162 153 A CA 0.435 52.066 52.037 -0.677 0.000 0.662 153 A CB -0.615 17.404 19.000 -1.635 0.000 0.812 153 A HN 0.383 nan 8.150 nan 0.000 0.450 154 P HA 0.131 nan 4.420 nan 0.000 0.258 154 P C 0.361 177.663 177.300 0.004 0.000 1.172 154 P CA 0.504 63.612 63.100 0.014 0.000 0.762 154 P CB -0.120 31.610 31.700 0.050 0.000 0.764 155 c N 2.512 121.135 118.600 0.039 0.000 4.663 155 c HA -0.214 4.352 4.570 -0.007 0.000 0.272 155 c C 1.935 176.035 174.090 0.016 0.000 1.566 155 c CA 1.130 57.480 56.329 0.036 0.000 1.735 155 c CB -2.684 39.843 42.510 0.029 0.000 1.857 155 c HN 0.693 nan 8.230 nan 0.000 0.674 156 A N -1.227 121.577 122.820 -0.028 0.000 2.085 156 A HA 0.567 4.883 4.320 -0.007 0.000 0.208 156 A C 0.560 178.115 177.584 -0.048 0.000 1.191 156 A CA 0.835 52.838 52.037 -0.056 0.000 0.799 156 A CB 0.145 19.069 19.000 -0.128 0.000 0.877 156 A HN 0.666 nan 8.150 nan 0.000 0.473 157 I N 0.169 120.709 120.570 -0.049 0.000 2.509 157 I HA 0.306 4.471 4.170 -0.007 0.000 0.293 157 I C -1.173 175.104 176.117 0.266 0.000 1.020 157 I CA -0.787 60.515 61.300 0.003 0.000 1.088 157 I CB 2.050 39.862 38.000 -0.314 0.000 1.267 157 I HN 0.046 nan 8.210 nan 0.000 0.430 158 D N 2.199 122.775 120.400 0.294 0.000 2.312 158 D HA 0.142 4.778 4.640 -0.007 0.000 0.248 158 D C 1.163 177.811 176.300 0.580 0.000 1.086 158 D CA 0.130 54.351 54.000 0.368 0.000 0.948 158 D CB 0.985 41.937 40.800 0.254 0.000 1.162 158 D HN 0.526 nan 8.370 nan 0.000 0.446 159 H N 1.082 120.385 119.070 0.389 0.000 2.330 159 H HA -0.242 4.310 4.556 -0.006 0.000 0.290 159 H C 1.361 176.975 175.328 0.477 0.000 1.111 159 H CA 2.210 58.500 56.048 0.404 0.000 1.226 159 H CB 0.085 29.958 29.762 0.185 0.000 1.355 159 H HN 0.418 nan 8.280 nan 0.000 0.485 160 C N 0.018 119.663 119.300 0.576 0.000 2.576 160 C HA 0.150 4.606 4.460 -0.007 0.000 0.267 160 C C 1.852 177.049 174.990 0.347 0.000 1.364 160 C CA 0.654 59.951 59.018 0.465 0.000 1.723 160 C CB -0.620 27.310 27.740 0.315 0.000 1.778 160 C HN 0.493 nan 8.230 nan 0.000 0.572 161 S N 0.079 115.986 115.700 0.344 0.000 2.568 161 S HA 0.207 4.673 4.470 -0.007 0.000 0.232 161 S C 0.337 175.078 174.600 0.234 0.000 0.975 161 S CA -0.075 58.264 58.200 0.233 0.000 0.949 161 S CB 0.086 63.436 63.200 0.249 0.000 0.829 161 S HN 0.527 nan 8.310 nan 0.000 0.479 162 V N -0.437 119.662 119.914 0.308 0.000 2.864 162 V HA 0.778 4.894 4.120 -0.007 0.000 0.314 162 V C -0.698 175.489 176.094 0.154 0.000 1.073 162 V CA -1.050 61.401 62.300 0.251 0.000 0.956 162 V CB 2.007 34.036 31.823 0.344 0.000 1.023 162 V HN 0.300 nan 8.190 nan 0.000 0.435 163 M N 4.041 123.649 119.600 0.014 0.000 2.386 163 M HA 0.766 5.242 4.480 -0.007 0.000 0.293 163 M C -1.494 174.723 176.300 -0.139 0.000 1.120 163 M CA -0.259 54.966 55.300 -0.125 0.000 0.909 163 M CB 2.094 34.581 32.600 -0.189 0.000 1.661 163 M HN 1.272 nan 8.290 nan 0.000 0.452 164 H N 1.111 120.115 119.070 -0.110 0.000 3.008 164 H HA 0.619 5.171 4.556 -0.007 0.000 0.354 164 H C -1.500 173.780 175.328 -0.081 0.000 1.252 164 H CA -1.189 54.759 56.048 -0.166 0.000 1.117 164 H CB 0.925 30.594 29.762 -0.156 0.000 1.857 164 H HN 0.660 nan 8.280 nan 0.000 0.547 165 R N 0.213 120.767 120.500 0.090 0.000 2.694 165 R HA 0.011 4.347 4.340 -0.007 0.000 0.268 165 R C 0.208 176.696 176.300 0.313 0.000 1.061 165 R CA -0.216 56.018 56.100 0.224 0.000 1.133 165 R CB 0.259 30.642 30.300 0.138 0.000 1.020 165 R HN 0.705 nan 8.270 nan 0.000 0.475 166 Y N 1.792 122.206 120.300 0.191 0.000 2.256 166 Y HA -0.280 4.266 4.550 -0.007 0.000 0.288 166 Y C 2.347 178.325 175.900 0.130 0.000 1.155 166 Y CA 2.204 60.393 58.100 0.149 0.000 1.203 166 Y CB -0.023 38.486 38.460 0.082 0.000 0.980 166 Y HN 0.736 nan 8.280 nan 0.000 0.530 167 S N -1.405 114.413 115.700 0.197 0.000 2.442 167 S HA -0.173 4.293 4.470 -0.007 0.000 0.236 167 S C 1.940 176.555 174.600 0.025 0.000 1.007 167 S CA 1.256 59.530 58.200 0.123 0.000 0.965 167 S CB -1.164 62.129 63.200 0.155 0.000 0.773 167 S HN 0.252 nan 8.310 nan 0.000 0.504 168 V N 2.177 122.039 119.914 -0.088 0.000 2.343 168 V HA -0.143 3.973 4.120 -0.007 0.000 0.247 168 V C 2.530 178.596 176.094 -0.046 0.000 1.051 168 V CA 1.836 63.993 62.300 -0.238 0.000 1.036 168 V CB -0.867 30.614 31.823 -0.571 0.000 0.654 168 V HN 0.499 nan 8.190 nan 0.000 0.451 169 L N -0.507 120.665 121.223 -0.085 0.000 2.042 169 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 169 L C 2.571 179.534 176.870 0.155 0.000 1.076 169 L CA 1.580 56.425 54.840 0.008 0.000 0.749 169 L CB -0.638 41.184 42.059 -0.396 0.000 0.893 169 L HN 0.311 nan 8.230 nan 0.000 0.432 170 E N 0.167 120.386 120.200 0.032 0.000 2.038 170 E HA -0.215 4.131 4.350 -0.007 0.000 0.195 170 E C 2.260 178.895 176.600 0.057 0.000 1.000 170 E CA 1.213 57.670 56.400 0.096 0.000 0.803 170 E CB -0.023 29.725 29.700 0.080 0.000 0.750 170 E HN 0.187 nan 8.360 nan 0.000 0.448 171 K N 0.149 120.554 120.400 0.009 0.000 2.032 171 K HA -0.114 4.202 4.320 -0.007 0.000 0.209 171 K C 2.173 178.672 176.600 -0.168 0.000 1.048 171 K CA 1.009 57.177 56.287 -0.199 0.000 0.927 171 K CB -0.515 31.773 32.500 -0.354 0.000 0.712 171 K HN 0.080 nan 8.250 nan 0.000 0.441 172 V N 1.692 121.681 119.914 0.124 0.000 2.287 172 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 172 V C 2.530 178.812 176.094 0.313 0.000 1.053 172 V CA 1.872 64.394 62.300 0.370 0.000 1.027 172 V CB -0.396 31.667 31.823 0.400 0.000 0.646 172 V HN 0.382 nan 8.190 nan 0.000 0.447 173 K N -0.047 120.466 120.400 0.188 0.000 2.097 173 K HA -0.247 4.069 4.320 -0.007 0.000 0.206 173 K C 2.228 178.837 176.600 0.015 0.000 1.049 173 K CA 1.856 58.160 56.287 0.029 0.000 0.933 173 K CB -0.151 32.276 32.500 -0.122 0.000 0.717 173 K HN 0.602 nan 8.250 nan 0.000 0.442 174 E N 0.738 120.936 120.200 -0.004 0.000 2.051 174 E HA -0.242 4.104 4.350 -0.007 0.000 0.192 174 E C 1.938 178.491 176.600 -0.078 0.000 0.991 174 E CA 1.294 57.664 56.400 -0.050 0.000 0.799 174 E CB 0.075 29.724 29.700 -0.084 0.000 0.748 174 E HN 0.194 nan 8.360 nan 0.000 0.449 175 K N -0.936 119.398 120.400 -0.110 0.000 2.186 175 K HA -0.050 4.266 4.320 -0.007 0.000 0.202 175 K C 1.282 177.634 176.600 -0.413 0.000 1.052 175 K CA 0.797 56.913 56.287 -0.284 0.000 0.965 175 K CB 0.135 32.412 32.500 -0.372 0.000 0.746 175 K HN 0.124 nan 8.250 nan 0.000 0.457 176 F N -1.055 118.912 119.950 0.028 0.000 2.720 176 F HA 0.277 4.800 4.527 -0.006 0.000 0.301 176 F C 1.404 177.199 175.800 -0.008 0.000 1.103 176 F CA 0.424 58.434 58.000 0.016 0.000 1.291 176 F CB 1.183 40.202 39.000 0.032 0.000 1.086 176 F HN 0.221 nan 8.300 nan 0.000 0.592 177 G N 0.520 109.378 108.800 0.097 0.000 2.199 177 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.254 177 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.254 177 G C 0.283 175.149 174.900 -0.057 0.000 0.982 177 G CA 0.300 45.408 45.100 0.014 0.000 0.632 177 G HN 0.649 nan 8.290 nan 0.000 0.529 178 S N -1.772 113.895 115.700 -0.055 0.000 2.672 178 S HA 0.768 5.234 4.470 -0.007 0.000 0.271 178 S C 0.287 174.786 174.600 -0.168 0.000 1.171 178 S CA -0.230 57.852 58.200 -0.196 0.000 0.817 178 S CB 1.164 64.329 63.200 -0.058 0.000 1.150 178 S HN 0.303 nan 8.310 nan 0.000 0.478 179 Y N -0.273 120.128 120.300 0.168 0.000 2.280 179 Y HA 0.432 4.978 4.550 -0.007 0.000 0.267 179 Y C 0.755 176.828 175.900 0.290 0.000 1.070 179 Y CA 0.123 58.376 58.100 0.255 0.000 1.079 179 Y CB -0.627 37.979 38.460 0.244 0.000 1.026 179 Y HN 0.591 nan 8.280 nan 0.000 0.479 180 W N 1.758 123.112 121.300 0.089 0.000 2.184 180 W HA 0.210 4.866 4.660 -0.007 0.000 0.338 180 W C -0.006 176.488 176.519 -0.043 0.000 1.257 180 W CA -0.627 56.690 57.345 -0.047 0.000 1.243 180 W CB 0.148 29.454 29.460 -0.258 0.000 1.122 180 W HN -0.033 nan 8.180 nan 0.000 0.585 181 D N 1.676 122.118 120.400 0.071 0.000 2.316 181 D HA 0.050 4.686 4.640 -0.007 0.000 0.245 181 D C 0.370 176.664 176.300 -0.009 0.000 1.171 181 D CA 0.106 54.098 54.000 -0.013 0.000 0.856 181 D CB 0.766 41.479 40.800 -0.145 0.000 1.090 181 D HN 0.511 nan 8.370 nan 0.000 0.476 182 E N 1.267 121.459 120.200 -0.014 0.000 2.502 182 E HA -0.031 4.315 4.350 -0.007 0.000 0.194 182 E C 0.558 177.125 176.600 -0.055 0.000 1.062 182 E CA -0.067 56.293 56.400 -0.067 0.000 0.867 182 E CB 0.281 29.947 29.700 -0.056 0.000 0.888 182 E HN 0.287 nan 8.360 nan 0.000 0.510 183 S N 2.496 118.202 115.700 0.011 0.000 2.546 183 S HA 0.002 4.468 4.470 -0.007 0.000 0.290 183 S C -1.445 173.172 174.600 0.028 0.000 1.290 183 S CA -1.209 57.015 58.200 0.040 0.000 1.069 183 S CB 0.721 63.989 63.200 0.114 0.000 0.846 183 S HN -0.018 nan 8.310 nan 0.000 0.495 184 P HA 0.083 nan 4.420 nan 0.000 0.242 184 P C 0.814 178.142 177.300 0.048 0.000 1.197 184 P CA 0.549 63.695 63.100 0.077 0.000 0.765 184 P CB -0.166 31.605 31.700 0.119 0.000 0.936 185 A N -0.926 121.853 122.820 -0.069 0.000 2.119 185 A HA 0.005 4.321 4.320 -0.007 0.000 0.217 185 A C 1.078 178.367 177.584 -0.492 0.000 1.153 185 A CA 0.677 52.547 52.037 -0.278 0.000 0.692 185 A CB -1.101 17.668 19.000 -0.385 0.000 0.799 185 A HN 0.113 nan 8.150 nan 0.000 0.458 186 F N -2.058 117.879 119.950 -0.021 0.000 2.923 186 F HA 0.308 4.831 4.527 -0.007 0.000 0.314 186 F C 1.026 176.845 175.800 0.033 0.000 1.196 186 F CA -0.956 57.029 58.000 -0.026 0.000 1.320 186 F CB -0.210 38.732 39.000 -0.098 0.000 0.953 186 F HN 0.256 nan 8.300 nan 0.000 0.505 187 Y N 1.031 121.390 120.300 0.098 0.000 2.200 187 Y HA -0.158 4.388 4.550 -0.007 0.000 0.290 187 Y C 2.325 178.386 175.900 0.268 0.000 1.137 187 Y CA 1.694 59.885 58.100 0.151 0.000 1.163 187 Y CB 0.116 38.640 38.460 0.107 0.000 0.988 187 Y HN -0.041 nan 8.280 nan 0.000 0.518 188 R N 0.383 121.127 120.500 0.406 0.000 2.115 188 R HA 0.030 4.366 4.340 -0.007 0.000 0.226 188 R C 1.011 177.473 176.300 0.271 0.000 1.100 188 R CA 1.562 57.847 56.100 0.308 0.000 0.980 188 R CB -0.724 29.684 30.300 0.180 0.000 0.875 188 R HN 0.536 nan 8.270 nan 0.000 0.445 189 I N -3.355 117.379 120.570 0.273 0.000 3.061 189 I HA 0.453 4.619 4.170 -0.007 0.000 0.341 189 I C 0.974 177.214 176.117 0.205 0.000 1.457 189 I CA -0.471 60.957 61.300 0.213 0.000 0.921 189 I CB 1.020 39.119 38.000 0.165 0.000 1.845 189 I HN -0.145 nan 8.210 nan 0.000 0.535 190 G N 2.214 111.219 108.800 0.342 0.000 2.422 190 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.218 190 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.218 190 G C 1.208 176.136 174.900 0.047 0.000 1.146 190 G CA 1.399 46.662 45.100 0.273 0.000 0.769 190 G HN 0.665 nan 8.290 nan 0.000 0.547 191 D N 1.665 122.092 120.400 0.044 0.000 2.144 191 D HA 0.012 4.648 4.640 -0.007 0.000 0.200 191 D C 2.492 178.255 176.300 -0.894 0.000 0.978 191 D CA 1.236 54.880 54.000 -0.593 0.000 0.833 191 D CB -0.917 39.671 40.800 -0.353 0.000 0.961 191 D HN 0.317 nan 8.370 nan 0.000 0.470 192 A N 0.680 123.279 122.820 -0.369 0.000 1.902 192 A HA -0.162 4.153 4.320 -0.007 0.000 0.217 192 A C 2.332 179.767 177.584 -0.249 0.000 1.181 192 A CA 2.001 53.906 52.037 -0.221 0.000 0.623 192 A CB -0.646 18.322 19.000 -0.053 0.000 0.818 192 A HN 0.192 nan 8.150 nan 0.000 0.443 193 R N -0.986 119.303 120.500 -0.353 0.000 2.092 193 R HA -0.082 4.254 4.340 -0.007 0.000 0.231 193 R C 1.713 177.794 176.300 -0.365 0.000 1.119 193 R CA 1.760 57.553 56.100 -0.510 0.000 0.970 193 R CB -0.930 28.858 30.300 -0.853 0.000 0.864 193 R HN 0.497 nan 8.270 nan 0.000 0.440 194 F N -0.091 119.440 119.950 -0.698 0.000 2.146 194 F HA -0.066 4.457 4.527 -0.007 0.000 0.298 194 F C 1.361 176.958 175.800 -0.338 0.000 1.096 194 F CA 1.166 58.681 58.000 -0.808 0.000 1.275 194 F CB -0.343 37.542 39.000 -1.859 0.000 1.008 194 F HN -0.037 nan 8.300 nan 0.000 0.480 195 F N -0.880 118.779 119.950 -0.484 0.000 2.234 195 F HA -0.132 4.391 4.527 -0.007 0.000 0.299 195 F C 2.179 177.831 175.800 -0.247 0.000 1.087 195 F CA 0.651 58.437 58.000 -0.356 0.000 1.340 195 F CB -1.853 36.981 39.000 -0.276 0.000 1.031 195 F HN 0.254 nan 8.300 nan 0.000 0.500 196 W N 1.643 122.825 121.300 -0.196 0.000 2.358 196 W HA -0.162 4.494 4.660 -0.007 0.000 0.303 196 W C 2.468 178.927 176.519 -0.100 0.000 1.208 196 W CA 1.860 59.113 57.345 -0.153 0.000 1.274 196 W CB -0.265 29.070 29.460 -0.209 0.000 1.138 196 W HN -0.155 nan 8.180 nan 0.000 0.515 197 R N -0.249 120.136 120.500 -0.193 0.000 2.073 197 R HA -0.174 4.162 4.340 -0.007 0.000 0.234 197 R C 2.008 178.204 176.300 -0.174 0.000 1.134 197 R CA 2.085 57.843 56.100 -0.569 0.000 0.952 197 R CB -1.212 28.617 30.300 -0.784 0.000 0.850 197 R HN 0.156 nan 8.270 nan 0.000 0.433 198 V N 1.730 121.517 119.914 -0.211 0.000 2.392 198 V HA -0.256 3.860 4.120 -0.007 0.000 0.249 198 V C 1.420 177.613 176.094 0.165 0.000 1.059 198 V CA 1.868 64.172 62.300 0.008 0.000 1.051 198 V CB -0.657 31.044 31.823 -0.203 0.000 0.658 198 V HN 0.421 nan 8.190 nan 0.000 0.455 199 N N -1.069 117.668 118.700 0.061 0.000 2.571 199 N HA -0.107 4.629 4.740 -0.007 0.000 0.189 199 N C 1.454 176.943 175.510 -0.036 0.000 1.154 199 N CA 0.152 53.229 53.050 0.045 0.000 0.907 199 N CB -0.076 38.374 38.487 -0.062 0.000 0.977 199 N HN 0.588 nan 8.380 nan 0.000 0.449 200 H N -1.421 117.397 119.070 -0.421 0.000 2.502 200 H HA 0.030 4.582 4.556 -0.007 0.000 0.283 200 H C 0.532 175.387 175.328 -0.789 0.000 1.015 200 H CA 1.080 56.681 56.048 -0.745 0.000 1.298 200 H CB 0.246 29.320 29.762 -1.147 0.000 1.411 200 H HN 0.277 nan 8.280 nan 0.000 0.556 201 F N -3.001 117.050 119.950 0.169 0.000 2.784 201 F HA 0.275 4.798 4.527 -0.007 0.000 0.316 201 F C -0.486 175.152 175.800 -0.270 0.000 1.026 201 F CA -0.518 57.428 58.000 -0.091 0.000 1.188 201 F CB 0.604 39.359 39.000 -0.408 0.000 0.999 201 F HN -0.165 nan 8.300 nan 0.000 0.605 202 Y N 1.276 121.659 120.300 0.137 0.000 2.492 202 Y HA 0.534 5.080 4.550 -0.007 0.000 0.346 202 Y C -2.640 172.793 175.900 -0.778 0.000 0.997 202 Y CA -3.149 54.801 58.100 -0.250 0.000 1.025 202 Y CB 1.615 39.998 38.460 -0.127 0.000 1.263 202 Y HN -0.311 nan 8.280 nan 0.000 0.454 203 P HA 0.287 nan 4.420 nan 0.000 0.281 203 P C -1.148 175.903 177.300 -0.415 0.000 1.264 203 P CA -0.381 62.001 63.100 -1.196 0.000 0.824 203 P CB 1.144 31.882 31.700 -1.604 0.000 1.092 204 F N 0.306 119.899 119.950 -0.596 0.000 2.404 204 F HA 0.345 4.867 4.527 -0.007 0.000 0.354 204 F C 0.363 176.058 175.800 -0.175 0.000 1.122 204 F CA -0.410 57.402 58.000 -0.313 0.000 1.080 204 F CB 0.244 38.996 39.000 -0.413 0.000 1.131 204 F HN 0.169 nan 8.300 nan 0.000 0.471 205 Y N 4.687 125.051 120.300 0.105 0.000 2.313 205 Y HA 0.329 4.875 4.550 -0.007 0.000 0.332 205 Y C -1.973 173.900 175.900 -0.044 0.000 1.071 205 Y CA -2.339 55.777 58.100 0.026 0.000 1.169 205 Y CB 0.783 39.183 38.460 -0.101 0.000 1.192 205 Y HN 0.350 nan 8.280 nan 0.000 0.487 206 P HA 0.166 nan 4.420 nan 0.000 0.279 206 P C -1.022 176.083 177.300 -0.324 0.000 1.239 206 P CA -0.309 62.472 63.100 -0.531 0.000 0.789 206 P CB 1.838 33.306 31.700 -0.387 0.000 0.933 207 L N 2.990 123.981 121.223 -0.387 0.000 2.353 207 L HA 0.300 4.636 4.340 -0.007 0.000 0.270 207 L C 0.178 176.922 176.870 -0.210 0.000 1.003 207 L CA -0.591 54.114 54.840 -0.224 0.000 0.862 207 L CB 0.873 42.826 42.059 -0.177 0.000 1.221 207 L HN 0.212 nan 8.230 nan 0.000 0.430 208 D N 4.770 125.076 120.400 -0.155 0.000 2.745 208 D HA 0.099 4.735 4.640 -0.007 0.000 0.229 208 D C -0.461 175.791 176.300 -0.081 0.000 1.088 208 D CA 0.536 54.465 54.000 -0.119 0.000 1.054 208 D CB 0.110 40.859 40.800 -0.085 0.000 1.132 208 D HN 0.563 nan 8.370 nan 0.000 0.464 209 E N 0.270 120.420 120.200 -0.083 0.000 2.356 209 E HA 0.193 4.539 4.350 -0.007 0.000 0.275 209 E C -0.771 175.800 176.600 -0.049 0.000 0.904 209 E CA -0.764 55.603 56.400 -0.055 0.000 0.757 209 E CB 1.556 31.226 29.700 -0.049 0.000 1.232 209 E HN 0.147 nan 8.360 nan 0.000 0.442 210 E N 2.384 122.566 120.200 -0.030 0.000 1.932 210 E HA 0.115 4.461 4.350 -0.007 0.000 0.275 210 E C 0.311 176.902 176.600 -0.017 0.000 1.159 210 E CA 0.130 56.516 56.400 -0.023 0.000 0.905 210 E CB 0.409 30.098 29.700 -0.019 0.000 1.059 210 E HN 0.321 nan 8.360 nan 0.000 0.400 211 L N 2.780 123.985 121.223 -0.029 0.000 2.693 211 L HA 0.172 4.508 4.340 -0.007 0.000 0.235 211 L C 0.317 177.168 176.870 -0.033 0.000 1.127 211 L CA 0.027 54.840 54.840 -0.045 0.000 0.914 211 L CB 0.040 42.042 42.059 -0.095 0.000 1.193 211 L HN 0.474 nan 8.230 nan 0.000 0.502 212 D N -0.007 120.398 120.400 0.008 0.000 2.756 212 D HA 0.447 5.083 4.640 -0.007 0.000 0.226 212 D C -1.362 174.968 176.300 0.050 0.000 1.186 212 D CA -0.554 53.486 54.000 0.068 0.000 0.845 212 D CB 3.283 44.148 40.800 0.109 0.000 1.610 212 D HN -0.191 nan 8.370 nan 0.000 0.465 213 L N 0.645 121.904 121.223 0.061 0.000 2.401 213 L HA 0.585 4.921 4.340 -0.007 0.000 0.266 213 L C -1.825 175.022 176.870 -0.037 0.000 0.991 213 L CA -0.411 54.420 54.840 -0.014 0.000 0.818 213 L CB 1.929 43.992 42.059 0.005 0.000 1.321 213 L HN 0.408 nan 8.230 nan 0.000 0.413 214 N N 3.346 121.981 118.700 -0.108 0.000 2.269 214 N HA 0.421 5.156 4.740 -0.007 0.000 0.304 214 N C -1.767 173.656 175.510 -0.145 0.000 1.072 214 N CA -0.194 52.812 53.050 -0.074 0.000 0.802 214 N CB 1.815 40.266 38.487 -0.060 0.000 1.348 214 N HN 0.545 nan 8.380 nan 0.000 0.484 215 Y N 1.380 121.751 120.300 0.119 0.000 2.328 215 Y HA 0.492 5.039 4.550 -0.005 0.000 0.336 215 Y C 0.352 176.306 175.900 0.090 0.000 0.960 215 Y CA -0.867 57.320 58.100 0.145 0.000 1.134 215 Y CB 1.132 39.705 38.460 0.188 0.000 1.166 215 Y HN 0.339 nan 8.280 nan 0.000 0.464 216 I N 0.562 121.217 120.570 0.142 0.000 2.436 216 I HA 0.743 4.909 4.170 -0.007 0.000 0.289 216 I C -0.360 175.824 176.117 0.112 0.000 1.010 216 I CA -0.582 60.748 61.300 0.049 0.000 1.098 216 I CB 2.016 39.940 38.000 -0.128 0.000 1.266 216 I HN 0.462 nan 8.210 nan 0.000 0.434 233 F N 3.015 122.948 119.950 -0.029 0.000 2.060 233 F HA -0.066 4.457 4.527 -0.006 0.000 0.295 233 F C 2.042 177.779 175.800 -0.104 0.000 1.120 233 F CA 2.044 60.006 58.000 -0.063 0.000 1.205 233 F CB -0.093 38.874 39.000 -0.054 0.000 0.986 233 F HN -0.076 nan 8.300 nan 0.000 0.470 234 V N 2.263 122.141 119.914 -0.060 0.000 2.469 234 V HA -0.312 3.804 4.120 -0.007 0.000 0.251 234 V C 2.442 178.413 176.094 -0.206 0.000 1.064 234 V CA 2.277 64.480 62.300 -0.161 0.000 1.066 234 V CB -1.078 30.753 31.823 0.012 0.000 0.667 234 V HN 0.470 nan 8.190 nan 0.000 0.461 235 R N 0.401 120.818 120.500 -0.139 0.000 2.280 235 R HA -0.007 4.329 4.340 -0.007 0.000 0.207 235 R C 1.179 177.388 176.300 -0.153 0.000 1.043 235 R CA 1.285 57.315 56.100 -0.117 0.000 1.006 235 R CB -0.367 29.895 30.300 -0.064 0.000 0.885 235 R HN 0.469 nan 8.270 nan 0.000 0.467 236 N N 0.598 119.158 118.700 -0.234 0.000 2.204 236 N HA 0.182 4.918 4.740 -0.007 0.000 0.219 236 N C -0.496 174.851 175.510 -0.271 0.000 1.151 236 N CA -0.071 52.848 53.050 -0.218 0.000 0.867 236 N CB 0.704 39.082 38.487 -0.182 0.000 1.043 236 N HN 0.168 nan 8.380 nan 0.000 0.516 237 L N 1.957 122.983 121.223 -0.329 0.000 2.379 237 L HA 0.418 4.754 4.340 -0.007 0.000 0.269 237 L C -1.778 174.991 176.870 -0.168 0.000 1.084 237 L CA -1.530 53.138 54.840 -0.287 0.000 0.802 237 L CB 0.738 42.581 42.059 -0.360 0.000 1.175 237 L HN -0.107 nan 8.230 nan 0.000 0.448 238 P HA 0.221 nan 4.420 nan 0.000 0.274 238 P C -2.659 174.573 177.300 -0.113 0.000 1.256 238 P CA -1.577 61.461 63.100 -0.104 0.000 0.795 238 P CB -0.580 31.065 31.700 -0.090 0.000 1.038 239 P HA 0.018 nan 4.420 nan 0.000 0.263 239 P C -0.388 176.826 177.300 -0.144 0.000 1.195 239 P CA 0.310 63.344 63.100 -0.109 0.000 0.762 239 P CB 0.281 31.922 31.700 -0.097 0.000 0.799 240 Q N 3.433 123.157 119.800 -0.126 0.000 2.295 240 Q HA 0.201 4.537 4.340 -0.007 0.000 0.259 240 Q C 0.663 176.550 176.000 -0.189 0.000 0.976 240 Q CA 0.075 55.788 55.803 -0.150 0.000 0.923 240 Q CB 0.794 29.493 28.738 -0.065 0.000 1.185 240 Q HN 0.414 nan 8.270 nan 0.000 0.410 241 R N 1.971 122.258 120.500 -0.355 0.000 2.679 241 R HA 0.153 4.489 4.340 -0.007 0.000 0.269 241 R C 0.386 176.607 176.300 -0.132 0.000 1.076 241 R CA -0.181 55.718 56.100 -0.335 0.000 1.160 241 R CB 0.341 30.211 30.300 -0.715 0.000 1.054 241 R HN 0.674 nan 8.270 nan 0.000 0.507 242 N N -0.900 117.774 118.700 -0.042 0.000 2.653 242 N HA 0.189 4.925 4.740 -0.007 0.000 0.294 242 N C 0.208 175.743 175.510 0.041 0.000 1.305 242 N CA -0.885 52.171 53.050 0.011 0.000 0.827 242 N CB 0.242 38.727 38.487 -0.004 0.000 1.415 242 N HN 0.365 nan 8.380 nan 0.000 0.546 243 c N -0.298 118.325 118.600 0.038 0.000 2.413 243 c HA -0.012 4.554 4.570 -0.007 0.000 0.277 243 c C 2.508 176.612 174.090 0.023 0.000 1.228 243 c CA 0.604 56.953 56.329 0.033 0.000 1.731 243 c CB -1.113 41.414 42.510 0.030 0.000 2.042 243 c HN 0.660 nan 8.230 nan 0.000 0.468 244 R N 0.633 121.143 120.500 0.017 0.000 2.103 244 R HA -0.205 4.131 4.340 -0.007 0.000 0.242 244 R C 2.213 178.524 176.300 0.018 0.000 1.142 244 R CA 1.739 57.848 56.100 0.014 0.000 0.960 244 R CB -0.622 29.683 30.300 0.008 0.000 0.858 244 R HN 0.706 nan 8.270 nan 0.000 0.439 245 E N 0.991 121.199 120.200 0.013 0.000 2.058 245 E HA -0.201 4.145 4.350 -0.007 0.000 0.194 245 E C 2.054 178.663 176.600 0.016 0.000 0.997 245 E CA 1.141 57.548 56.400 0.011 0.000 0.801 245 E CB -0.028 29.672 29.700 -0.002 0.000 0.746 245 E HN 0.292 nan 8.360 nan 0.000 0.450 246 L N 0.041 121.258 121.223 -0.010 0.000 2.056 246 L HA -0.121 4.215 4.340 -0.007 0.000 0.207 246 L C 2.836 179.807 176.870 0.169 0.000 1.078 246 L CA 1.076 55.911 54.840 -0.008 0.000 0.749 246 L CB -0.372 41.639 42.059 -0.080 0.000 0.901 246 L HN 0.080 nan 8.230 nan 0.000 0.433 247 R N -0.233 120.320 120.500 0.088 0.000 2.081 247 R HA -0.128 4.208 4.340 -0.007 0.000 0.235 247 R C 2.225 178.559 176.300 0.057 0.000 1.131 247 R CA 0.987 57.126 56.100 0.065 0.000 0.960 247 R CB -0.233 30.082 30.300 0.025 0.000 0.856 247 R HN 0.296 nan 8.270 nan 0.000 0.436 248 E N 0.550 120.782 120.200 0.052 0.000 2.110 248 E HA -0.095 4.251 4.350 -0.007 0.000 0.193 248 E C 2.069 178.704 176.600 0.058 0.000 0.988 248 E CA 1.099 57.523 56.400 0.039 0.000 0.804 248 E CB -0.122 29.595 29.700 0.029 0.000 0.745 248 E HN 0.168 nan 8.360 nan 0.000 0.458 249 S N 0.890 116.664 115.700 0.123 0.000 2.382 249 S HA -0.071 4.395 4.470 -0.007 0.000 0.228 249 S C 2.101 176.763 174.600 0.104 0.000 1.027 249 S CA 0.731 59.045 58.200 0.189 0.000 0.991 249 S CB -0.126 63.321 63.200 0.412 0.000 0.823 249 S HN 0.195 nan 8.310 nan 0.000 0.469 250 L N 0.826 122.098 121.223 0.081 0.000 2.131 250 L HA -0.035 4.301 4.340 -0.007 0.000 0.206 250 L C 2.347 179.158 176.870 -0.099 0.000 1.087 250 L CA 0.993 55.778 54.840 -0.093 0.000 0.767 250 L CB -0.396 41.614 42.059 -0.082 0.000 0.917 250 L HN 0.225 nan 8.230 nan 0.000 0.441 251 K N 0.482 120.854 120.400 -0.047 0.000 2.032 251 K HA -0.249 4.067 4.320 -0.007 0.000 0.209 251 K C 2.115 178.668 176.600 -0.078 0.000 1.048 251 K CA 1.598 57.849 56.287 -0.060 0.000 0.927 251 K CB -0.172 32.308 32.500 -0.033 0.000 0.712 251 K HN -0.015 nan 8.250 nan 0.000 0.441 252 K N 1.726 122.093 120.400 -0.054 0.000 2.074 252 K HA -0.176 4.140 4.320 -0.007 0.000 0.209 252 K C 1.893 178.434 176.600 -0.098 0.000 1.048 252 K CA 1.211 57.464 56.287 -0.057 0.000 0.926 252 K CB -0.505 31.982 32.500 -0.021 0.000 0.713 252 K HN 0.053 nan 8.250 nan 0.000 0.444 253 L N 0.576 121.716 121.223 -0.139 0.000 2.131 253 L HA 0.089 4.425 4.340 -0.007 0.000 0.210 253 L C 0.834 177.561 176.870 -0.239 0.000 1.092 253 L CA 1.874 56.584 54.840 -0.217 0.000 0.759 253 L CB -0.943 40.905 42.059 -0.351 0.000 0.903 253 L HN 0.551 nan 8.230 nan 0.000 0.435 254 G N -0.417 108.247 108.800 -0.227 0.000 2.370 254 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.293 254 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.293 254 G C 0.690 175.368 174.900 -0.371 0.000 0.992 254 G CA 0.660 45.610 45.100 -0.249 0.000 1.247 254 G HN 0.271 nan 8.290 nan 0.000 0.505 255 M N -0.261 119.019 119.600 -0.533 0.000 2.510 255 M HA 0.235 4.711 4.480 -0.007 0.000 0.256 255 M C 1.391 176.948 176.300 -1.239 0.000 1.132 255 M CA 1.330 56.067 55.300 -0.938 0.000 1.105 255 M CB -0.057 31.767 32.600 -1.294 0.000 1.375 255 M HN 0.701 nan 8.290 nan 0.000 0.477 256 G N 0.000 108.302 108.800 -0.830 0.000 5.446 256 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 256 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 256 G CA 0.000 44.757 45.100 -0.573 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925