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 1c90_1_B DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFDDQYAE YGNNGTAQPN DSSFVHLVTA DATA SEQUENCE LRANMPDKII SLYNIGPAAS RLSYGGVDVS DKFDYAWNPY YGTWQVPGIA DATA SEQUENCE LPKAQLSPAA VEIGRTSRST VADLARRTVD EGYGVYLTYN LDGGDRTADV DATA SEQUENCE SAFTRELYGS EAVRT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.579 176.600 -0.034 0.000 0.988 6 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 6 K CB 0.000 32.413 32.500 -0.144 0.000 1.064 7 Q N 1.083 120.873 119.800 -0.016 0.000 2.321 7 Q HA 0.752 5.091 4.340 -0.001 0.000 0.270 7 Q C -0.829 175.275 176.000 0.173 0.000 1.032 7 Q CA -0.082 55.759 55.803 0.064 0.000 0.784 7 Q CB 2.329 31.105 28.738 0.063 0.000 1.264 7 Q HN 0.907 nan 8.270 nan 0.000 0.448 8 G N 2.283 111.233 108.800 0.250 0.000 2.356 8 G HA2 0.170 4.130 3.960 -0.001 0.000 0.300 8 G HA3 0.170 4.130 3.960 -0.001 0.000 0.300 8 G C -3.027 172.103 174.900 0.383 0.000 1.331 8 G CA -1.055 44.295 45.100 0.415 0.000 0.905 8 G HN 0.406 nan 8.290 nan 0.000 0.587 9 P HA 0.340 nan 4.420 nan 0.000 0.270 9 P C 0.096 177.578 177.300 0.303 0.000 1.223 9 P CA 0.144 63.376 63.100 0.220 0.000 0.785 9 P CB 0.430 32.199 31.700 0.114 0.000 0.923 10 T N 1.524 116.204 114.554 0.211 0.000 2.738 10 T HA 0.230 4.579 4.350 -0.001 0.000 0.293 10 T C 0.169 174.945 174.700 0.127 0.000 0.913 10 T CA -0.228 61.961 62.100 0.149 0.000 1.103 10 T CB -0.531 68.353 68.868 0.028 0.000 0.880 10 T HN 0.353 nan 8.240 nan 0.000 0.526 11 S N 3.038 118.858 115.700 0.200 0.000 2.489 11 S HA 0.529 4.999 4.470 -0.001 0.000 0.277 11 S C -0.038 174.629 174.600 0.113 0.000 1.230 11 S CA -0.909 57.400 58.200 0.181 0.000 1.053 11 S CB 0.841 64.206 63.200 0.274 0.000 0.955 11 S HN 0.391 nan 8.310 nan 0.000 0.488 12 V N 2.244 122.118 119.914 -0.066 0.000 2.483 12 V HA 0.770 4.889 4.120 -0.001 0.000 0.295 12 V C 0.174 176.138 176.094 -0.217 0.000 1.035 12 V CA -0.705 61.437 62.300 -0.263 0.000 0.896 12 V CB 1.389 32.772 31.823 -0.733 0.000 0.986 12 V HN 1.128 nan 8.190 nan 0.000 0.447 13 A N 4.454 127.114 122.820 -0.267 0.000 2.323 13 A HA 0.728 5.048 4.320 -0.001 0.000 0.305 13 A C -1.225 176.186 177.584 -0.288 0.000 1.275 13 A CA -0.402 51.418 52.037 -0.361 0.000 0.804 13 A CB 0.316 18.835 19.000 -0.800 0.000 1.152 13 A HN 0.673 nan 8.150 nan 0.000 0.487 14 Y N 1.460 121.645 120.300 -0.193 0.000 2.316 14 Y HA 0.441 4.990 4.550 -0.001 0.000 0.331 14 Y C 0.223 176.023 175.900 -0.167 0.000 1.083 14 Y CA 0.083 58.130 58.100 -0.089 0.000 1.206 14 Y CB 1.654 40.131 38.460 0.030 0.000 1.195 14 Y HN 0.399 nan 8.280 nan 0.000 0.497 15 V N 4.260 124.237 119.914 0.105 0.000 2.483 15 V HA 0.211 4.331 4.120 -0.001 0.000 0.297 15 V C -0.362 175.792 176.094 0.100 0.000 1.027 15 V CA -1.306 60.983 62.300 -0.017 0.000 0.855 15 V CB 1.654 33.449 31.823 -0.047 0.000 0.995 15 V HN 0.600 nan 8.190 nan 0.000 0.424 16 E N 3.126 123.336 120.200 0.016 0.000 2.159 16 E HA 0.034 4.384 4.350 -0.001 0.000 0.272 16 E C 1.165 177.819 176.600 0.091 0.000 1.138 16 E CA 0.014 56.507 56.400 0.156 0.000 0.915 16 E CB 1.626 31.354 29.700 0.047 0.000 1.028 16 E HN 0.718 nan 8.360 nan 0.000 0.423 17 V N 1.329 121.309 119.914 0.110 0.000 2.913 17 V HA -0.213 3.906 4.120 -0.001 0.000 0.260 17 V C 1.373 177.480 176.094 0.021 0.000 1.098 17 V CA 0.995 63.316 62.300 0.035 0.000 1.121 17 V CB -0.303 31.521 31.823 0.001 0.000 0.714 17 V HN 0.340 nan 8.190 nan 0.000 0.487 18 N N 2.126 120.852 118.700 0.044 0.000 2.223 18 N HA -0.123 4.617 4.740 -0.001 0.000 0.185 18 N C 1.508 177.028 175.510 0.018 0.000 1.016 18 N CA 2.197 55.265 53.050 0.031 0.000 0.863 18 N CB -0.459 38.057 38.487 0.049 0.000 0.983 18 N HN 0.782 nan 8.380 nan 0.000 0.429 19 N N -0.838 117.871 118.700 0.015 0.000 2.460 19 N HA 0.119 4.858 4.740 -0.001 0.000 0.193 19 N C -0.345 175.156 175.510 -0.015 0.000 1.080 19 N CA 0.062 53.110 53.050 -0.004 0.000 0.869 19 N CB 0.454 38.933 38.487 -0.014 0.000 1.201 19 N HN 0.082 nan 8.380 nan 0.000 0.457 20 N N -0.297 118.392 118.700 -0.019 0.000 2.380 20 N HA 0.174 4.914 4.740 -0.001 0.000 0.290 20 N C -1.257 174.239 175.510 -0.023 0.000 1.236 20 N CA -0.405 52.629 53.050 -0.026 0.000 0.780 20 N CB 1.842 40.302 38.487 -0.045 0.000 1.438 20 N HN -0.120 nan 8.380 nan 0.000 0.491 21 S N 0.451 116.137 115.700 -0.023 0.000 2.565 21 S HA 0.129 4.598 4.470 -0.001 0.000 0.276 21 S C 1.473 176.056 174.600 -0.028 0.000 1.326 21 S CA -0.422 57.764 58.200 -0.023 0.000 1.045 21 S CB 0.329 63.518 63.200 -0.018 0.000 0.918 21 S HN 0.373 nan 8.310 nan 0.000 0.505 22 M N 4.247 123.828 119.600 -0.030 0.000 2.229 22 M HA 0.008 4.487 4.480 -0.001 0.000 0.264 22 M C 1.694 177.977 176.300 -0.029 0.000 1.063 22 M CA 1.297 56.576 55.300 -0.035 0.000 1.114 22 M CB -1.361 31.218 32.600 -0.035 0.000 1.387 22 M HN 0.703 nan 8.290 nan 0.000 0.420 23 L N 0.058 121.271 121.223 -0.018 0.000 2.349 23 L HA -0.233 4.107 4.340 -0.001 0.000 0.220 23 L C 1.883 178.758 176.870 0.008 0.000 1.130 23 L CA 0.595 55.431 54.840 -0.006 0.000 0.791 23 L CB -0.809 41.244 42.059 -0.010 0.000 0.918 23 L HN 0.365 nan 8.230 nan 0.000 0.444 24 N N -0.310 118.398 118.700 0.013 0.000 2.381 24 N HA -0.104 4.636 4.740 -0.001 0.000 0.182 24 N C 1.856 177.455 175.510 0.149 0.000 1.025 24 N CA 0.995 54.084 53.050 0.065 0.000 0.888 24 N CB -0.025 38.508 38.487 0.077 0.000 0.965 24 N HN 0.197 nan 8.380 nan 0.000 0.438 25 V N 0.540 120.480 119.914 0.043 0.000 2.594 25 V HA -0.121 3.998 4.120 -0.001 0.000 0.253 25 V C 2.301 178.535 176.094 0.234 0.000 1.069 25 V CA 1.896 64.200 62.300 0.007 0.000 1.082 25 V CB -0.903 30.834 31.823 -0.143 0.000 0.680 25 V HN 0.326 nan 8.190 nan 0.000 0.469 26 G N -0.708 108.176 108.800 0.140 0.000 2.683 26 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.213 26 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.213 26 G C 1.488 176.440 174.900 0.086 0.000 1.142 26 G CA -0.082 45.092 45.100 0.124 0.000 0.793 26 G HN 0.442 nan 8.290 nan 0.000 0.534 27 K N -0.337 120.082 120.400 0.030 0.000 2.362 27 K HA 0.005 4.324 4.320 -0.001 0.000 0.200 27 K C -0.367 176.050 176.600 -0.305 0.000 1.046 27 K CA 0.364 56.548 56.287 -0.173 0.000 0.952 27 K CB 0.025 32.342 32.500 -0.307 0.000 0.753 27 K HN 0.407 nan 8.250 nan 0.000 0.466 28 Y N 1.271 121.650 120.300 0.131 0.000 2.335 28 Y HA 0.116 4.666 4.550 -0.001 0.000 0.339 28 Y C 0.778 176.701 175.900 0.040 0.000 0.987 28 Y CA -0.696 57.461 58.100 0.095 0.000 1.140 28 Y CB 1.325 39.881 38.460 0.161 0.000 1.173 28 Y HN -0.065 nan 8.280 nan 0.000 0.486 29 T N 0.451 115.059 114.554 0.089 0.000 2.907 29 T HA 0.695 5.044 4.350 -0.001 0.000 0.290 29 T C -0.770 173.923 174.700 -0.012 0.000 1.066 29 T CA -1.126 60.988 62.100 0.023 0.000 1.012 29 T CB 1.074 69.942 68.868 -0.000 0.000 1.184 29 T HN 0.446 nan 8.240 nan 0.000 0.522 30 L N 1.910 123.103 121.223 -0.050 0.000 2.281 30 L HA 0.483 4.822 4.340 -0.001 0.000 0.285 30 L C 1.790 178.638 176.870 -0.038 0.000 1.074 30 L CA -0.901 53.904 54.840 -0.059 0.000 0.817 30 L CB 0.956 42.958 42.059 -0.095 0.000 1.168 30 L HN 1.042 nan 8.230 nan 0.000 0.434 31 A N 2.043 124.846 122.820 -0.029 0.000 2.131 31 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 31 A C 1.526 179.098 177.584 -0.020 0.000 1.158 31 A CA 1.315 53.338 52.037 -0.022 0.000 0.665 31 A CB -0.278 18.710 19.000 -0.019 0.000 0.795 31 A HN 0.822 nan 8.150 nan 0.000 0.460 32 D N -0.782 119.605 120.400 -0.022 0.000 2.458 32 D HA 0.059 4.698 4.640 -0.001 0.000 0.252 32 D C 2.189 178.477 176.300 -0.020 0.000 1.221 32 D CA 1.302 55.292 54.000 -0.017 0.000 0.985 32 D CB -0.810 39.984 40.800 -0.010 0.000 1.050 32 D HN 0.283 nan 8.370 nan 0.000 0.411 33 G N -0.577 108.206 108.800 -0.028 0.000 2.471 33 G HA2 0.070 4.030 3.960 -0.001 0.000 0.219 33 G HA3 0.070 4.030 3.960 -0.001 0.000 0.219 33 G C 1.183 176.062 174.900 -0.035 0.000 1.125 33 G CA 1.163 46.243 45.100 -0.032 0.000 0.775 33 G HN 0.576 nan 8.290 nan 0.000 0.548 34 G N -1.251 107.527 108.800 -0.038 0.000 2.179 34 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.260 34 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.260 34 G C 0.812 175.688 174.900 -0.039 0.000 0.977 34 G CA 0.497 45.578 45.100 -0.032 0.000 0.641 34 G HN 1.127 nan 8.290 nan 0.000 0.533 35 G N -0.453 108.309 108.800 -0.063 0.000 2.616 35 G HA2 0.446 4.405 3.960 -0.001 0.000 0.268 35 G HA3 0.446 4.405 3.960 -0.001 0.000 0.268 35 G C 0.114 174.968 174.900 -0.077 0.000 1.213 35 G CA -0.306 44.747 45.100 -0.077 0.000 0.926 35 G HN 0.300 nan 8.290 nan 0.000 0.523 36 N N -0.044 118.621 118.700 -0.058 0.000 2.483 36 N HA 0.197 4.936 4.740 -0.001 0.000 0.264 36 N C 1.210 176.674 175.510 -0.077 0.000 1.197 36 N CA 0.372 53.417 53.050 -0.008 0.000 0.927 36 N CB 1.613 40.129 38.487 0.049 0.000 1.065 36 N HN 0.521 nan 8.380 nan 0.000 0.461 37 A N 2.610 125.404 122.820 -0.043 0.000 2.014 37 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 37 A C 0.175 177.616 177.584 -0.239 0.000 1.163 37 A CA 0.982 52.905 52.037 -0.190 0.000 0.652 37 A CB -0.126 18.719 19.000 -0.258 0.000 0.808 37 A HN 0.539 nan 8.150 nan 0.000 0.449 38 F N -0.623 119.428 119.950 0.167 0.000 2.495 38 F HA 0.390 4.916 4.527 -0.001 0.000 0.327 38 F C 0.597 176.441 175.800 0.074 0.000 1.103 38 F CA -1.036 57.051 58.000 0.146 0.000 0.949 38 F CB 1.625 40.698 39.000 0.121 0.000 1.142 38 F HN 0.028 nan 8.300 nan 0.000 0.457 39 D N 1.084 121.632 120.400 0.248 0.000 2.379 39 D HA 0.123 4.763 4.640 -0.001 0.000 0.218 39 D C -0.131 176.236 176.300 0.113 0.000 1.006 39 D CA 1.054 55.139 54.000 0.142 0.000 0.893 39 D CB 1.010 41.879 40.800 0.114 0.000 1.019 39 D HN 0.092 nan 8.370 nan 0.000 0.503 40 V N 0.990 120.955 119.914 0.085 0.000 2.638 40 V HA 0.629 4.749 4.120 -0.001 0.000 0.306 40 V C -0.628 175.440 176.094 -0.044 0.000 1.052 40 V CA -1.003 61.310 62.300 0.022 0.000 0.885 40 V CB 1.883 33.695 31.823 -0.017 0.000 0.999 40 V HN 0.084 nan 8.190 nan 0.000 0.424 41 A N 4.549 127.343 122.820 -0.042 0.000 2.303 41 A HA 0.880 5.199 4.320 -0.001 0.000 0.320 41 A C -0.865 176.678 177.584 -0.068 0.000 1.192 41 A CA -0.533 51.450 52.037 -0.090 0.000 0.821 41 A CB 1.440 20.407 19.000 -0.056 0.000 1.188 41 A HN 0.716 nan 8.150 nan 0.000 0.492 42 V N 4.010 123.865 119.914 -0.098 0.000 2.448 42 V HA 0.310 4.430 4.120 -0.001 0.000 0.295 42 V C -0.075 176.095 176.094 0.127 0.000 1.025 42 V CA -0.323 61.970 62.300 -0.012 0.000 0.859 42 V CB 1.429 33.143 31.823 -0.181 0.000 0.988 42 V HN 0.769 nan 8.190 nan 0.000 0.431 43 I N 5.252 125.888 120.570 0.110 0.000 2.421 43 I HA 0.185 4.355 4.170 -0.001 0.000 0.291 43 I C -0.507 175.727 176.117 0.195 0.000 1.089 43 I CA 0.423 61.779 61.300 0.093 0.000 1.354 43 I CB 0.033 38.018 38.000 -0.025 0.000 1.413 43 I HN 0.548 nan 8.210 nan 0.000 0.513 44 F N 7.579 127.593 119.950 0.105 0.000 2.382 44 F HA 0.752 5.278 4.527 -0.001 0.000 0.361 44 F C -0.096 175.746 175.800 0.071 0.000 1.109 44 F CA -0.287 57.791 58.000 0.129 0.000 1.031 44 F CB 0.736 39.839 39.000 0.173 0.000 1.234 44 F HN 0.498 nan 8.300 nan 0.000 0.445 45 A N 3.714 126.263 122.820 -0.452 0.000 2.601 45 A HA 0.847 5.166 4.320 -0.001 0.000 0.291 45 A C -1.422 176.062 177.584 -0.167 0.000 1.075 45 A CA -0.375 51.396 52.037 -0.443 0.000 0.671 45 A CB 0.579 18.981 19.000 -0.997 0.000 1.277 45 A HN 1.112 nan 8.150 nan 0.000 0.417 46 A N 0.377 123.204 122.820 0.012 0.000 2.249 46 A HA 0.760 5.079 4.320 -0.001 0.000 0.281 46 A C 0.084 177.750 177.584 0.138 0.000 1.127 46 A CA -0.225 51.946 52.037 0.224 0.000 0.833 46 A CB 0.219 19.489 19.000 0.451 0.000 1.140 46 A HN 0.895 nan 8.150 nan 0.000 0.502 47 N N -1.854 116.948 118.700 0.171 0.000 2.321 47 N HA 0.532 5.272 4.740 -0.001 0.000 0.290 47 N C -1.283 174.330 175.510 0.172 0.000 1.212 47 N CA -0.493 52.632 53.050 0.126 0.000 0.767 47 N CB 2.297 40.844 38.487 0.101 0.000 1.494 47 N HN 0.646 nan 8.380 nan 0.000 0.479 48 I N 1.293 121.904 120.570 0.068 0.000 2.330 48 I HA 0.446 4.616 4.170 -0.001 0.000 0.289 48 I C -1.147 174.817 176.117 -0.255 0.000 1.001 48 I CA -0.265 61.020 61.300 -0.024 0.000 1.193 48 I CB 0.262 38.134 38.000 -0.213 0.000 1.345 48 I HN 0.474 nan 8.210 nan 0.000 0.461 49 N N 5.531 123.994 118.700 -0.395 0.000 2.459 49 N HA 0.407 5.146 4.740 -0.001 0.000 0.288 49 N C -1.679 173.577 175.510 -0.424 0.000 1.186 49 N CA -0.315 52.395 53.050 -0.567 0.000 0.917 49 N CB 1.044 38.864 38.487 -1.112 0.000 1.219 49 N HN 0.473 nan 8.380 nan 0.000 0.525 50 Y N 0.173 120.269 120.300 -0.339 0.000 2.393 50 Y HA 0.321 4.871 4.550 -0.001 0.000 0.341 50 Y C -0.870 175.096 175.900 0.109 0.000 0.988 50 Y CA -1.336 56.692 58.100 -0.120 0.000 1.078 50 Y CB 1.173 39.554 38.460 -0.131 0.000 1.203 50 Y HN 0.403 nan 8.280 nan 0.000 0.453 51 D N 3.515 123.787 120.400 -0.214 0.000 2.454 51 D HA 0.100 4.740 4.640 -0.001 0.000 0.225 51 D C 0.904 176.791 176.300 -0.689 0.000 1.081 51 D CA 0.072 53.933 54.000 -0.231 0.000 0.864 51 D CB 1.160 41.945 40.800 -0.025 0.000 1.040 51 D HN 0.787 nan 8.370 nan 0.000 0.517 52 T N 0.351 114.565 114.554 -0.567 0.000 2.881 52 T HA -0.060 4.289 4.350 -0.001 0.000 0.270 52 T C 1.850 176.393 174.700 -0.261 0.000 1.068 52 T CA 1.058 62.870 62.100 -0.480 0.000 1.131 52 T CB -0.180 68.567 68.868 -0.202 0.000 0.871 52 T HN 0.310 nan 8.240 nan 0.000 0.479 53 G N 2.198 110.885 108.800 -0.189 0.000 2.484 53 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.215 53 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.215 53 G C 1.813 176.657 174.900 -0.093 0.000 1.219 53 G CA 1.633 46.666 45.100 -0.110 0.000 0.791 53 G HN 0.672 nan 8.290 nan 0.000 0.550 54 T N -1.970 112.526 114.554 -0.097 0.000 3.100 54 T HA 0.234 4.584 4.350 -0.001 0.000 0.253 54 T C 0.977 175.662 174.700 -0.025 0.000 1.118 54 T CA 0.701 62.774 62.100 -0.045 0.000 1.058 54 T CB -0.024 68.832 68.868 -0.019 0.000 0.953 54 T HN 0.380 nan 8.240 nan 0.000 0.515 55 K N 1.924 122.252 120.400 -0.119 0.000 3.125 55 K HA -0.134 4.185 4.320 -0.001 0.000 0.268 55 K C -0.310 176.433 176.600 0.237 0.000 1.078 55 K CA 0.919 57.212 56.287 0.009 0.000 0.775 55 K CB -2.388 30.195 32.500 0.140 0.000 1.253 55 K HN 0.814 nan 8.250 nan 0.000 0.486 56 T N -3.071 111.579 114.554 0.161 0.000 2.906 56 T HA 0.768 5.118 4.350 -0.001 0.000 0.295 56 T C -0.017 174.909 174.700 0.376 0.000 1.061 56 T CA -0.466 61.807 62.100 0.290 0.000 1.000 56 T CB 2.333 71.328 68.868 0.212 0.000 1.103 56 T HN 0.281 nan 8.240 nan 0.000 0.486 57 A N 1.461 124.500 122.820 0.366 0.000 2.257 57 A HA 0.879 5.198 4.320 -0.001 0.000 0.289 57 A C -0.787 177.069 177.584 0.453 0.000 1.095 57 A CA -0.886 51.311 52.037 0.267 0.000 0.836 57 A CB 0.174 19.111 19.000 -0.104 0.000 1.111 57 A HN 1.524 nan 8.150 nan 0.000 0.497 58 Y N -1.852 118.640 120.300 0.319 0.000 2.565 58 Y HA 0.578 5.127 4.550 -0.001 0.000 0.330 58 Y C -1.351 174.863 175.900 0.523 0.000 1.150 58 Y CA -1.400 56.952 58.100 0.420 0.000 1.055 58 Y CB 0.540 39.123 38.460 0.206 0.000 1.337 58 Y HN 0.667 nan 8.280 nan 0.000 0.457 59 L N 4.826 126.370 121.223 0.535 0.000 2.380 59 L HA 0.438 4.777 4.340 -0.001 0.000 0.273 59 L C -0.637 176.253 176.870 0.033 0.000 1.138 59 L CA 0.284 55.245 54.840 0.201 0.000 0.832 59 L CB 0.387 42.323 42.059 -0.205 0.000 1.124 59 L HN 0.905 nan 8.230 nan 0.000 0.454 60 H N 4.757 123.714 119.070 -0.189 0.000 2.771 60 H HA 0.378 4.933 4.556 -0.001 0.000 0.361 60 H C -1.841 173.383 175.328 -0.173 0.000 1.108 60 H CA -0.703 55.241 56.048 -0.174 0.000 1.201 60 H CB 1.187 30.937 29.762 -0.019 0.000 1.681 60 H HN 0.473 nan 8.280 nan 0.000 0.534 61 F N 4.379 123.993 119.950 -0.560 0.000 2.449 61 F HA 0.207 4.734 4.527 -0.001 0.000 0.342 61 F C 1.037 176.494 175.800 -0.571 0.000 1.127 61 F CA -1.006 56.751 58.000 -0.406 0.000 0.975 61 F CB 0.885 39.753 39.000 -0.220 0.000 1.146 61 F HN 0.546 nan 8.300 nan 0.000 0.444 62 N N 2.289 120.908 118.700 -0.135 0.000 2.263 62 N HA 0.029 4.768 4.740 -0.001 0.000 0.239 62 N C 0.474 175.985 175.510 0.001 0.000 1.317 62 N CA -0.481 52.562 53.050 -0.013 0.000 0.909 62 N CB 0.910 39.450 38.487 0.089 0.000 1.171 62 N HN 0.654 nan 8.380 nan 0.000 0.492 63 E N -0.285 119.935 120.200 0.033 0.000 2.204 63 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 63 E C 1.176 177.772 176.600 -0.008 0.000 0.990 63 E CA 0.887 57.298 56.400 0.017 0.000 0.821 63 E CB -0.081 29.637 29.700 0.031 0.000 0.750 63 E HN 0.535 nan 8.360 nan 0.000 0.477 64 N N 0.375 119.071 118.700 -0.008 0.000 2.216 64 N HA -0.094 4.646 4.740 -0.001 0.000 0.183 64 N C 1.969 177.445 175.510 -0.057 0.000 1.017 64 N CA 0.698 53.734 53.050 -0.023 0.000 0.861 64 N CB -0.028 38.455 38.487 -0.008 0.000 0.986 64 N HN 0.021 nan 8.380 nan 0.000 0.428 65 V N 1.485 121.357 119.914 -0.070 0.000 2.323 65 V HA -0.174 3.946 4.120 -0.001 0.000 0.244 65 V C 2.532 178.487 176.094 -0.230 0.000 1.041 65 V CA 1.406 63.620 62.300 -0.143 0.000 1.025 65 V CB -0.486 31.269 31.823 -0.113 0.000 0.656 65 V HN 0.178 nan 8.190 nan 0.000 0.451 66 Q N 0.195 119.902 119.800 -0.155 0.000 2.181 66 Q HA -0.203 4.136 4.340 -0.001 0.000 0.205 66 Q C 2.214 178.122 176.000 -0.152 0.000 0.980 66 Q CA 1.790 57.495 55.803 -0.163 0.000 0.862 66 Q CB -0.285 28.441 28.738 -0.019 0.000 0.905 66 Q HN 0.502 nan 8.270 nan 0.000 0.429 67 R N -0.942 119.497 120.500 -0.102 0.000 2.080 67 R HA -0.136 4.203 4.340 -0.001 0.000 0.236 67 R C 2.322 178.556 176.300 -0.110 0.000 1.137 67 R CA 1.615 57.669 56.100 -0.078 0.000 0.943 67 R CB -0.852 29.418 30.300 -0.051 0.000 0.846 67 R HN 0.346 nan 8.270 nan 0.000 0.431 68 V N 0.588 120.418 119.914 -0.139 0.000 2.407 68 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 68 V C 1.738 177.703 176.094 -0.215 0.000 1.055 68 V CA 1.699 63.910 62.300 -0.149 0.000 1.049 68 V CB -0.237 31.507 31.823 -0.133 0.000 0.662 68 V HN 0.181 nan 8.190 nan 0.000 0.455 69 L N 0.579 121.580 121.223 -0.372 0.000 2.093 69 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 69 L C 2.310 178.965 176.870 -0.358 0.000 1.085 69 L CA 2.126 56.589 54.840 -0.628 0.000 0.755 69 L CB -1.184 40.103 42.059 -1.287 0.000 0.904 69 L HN 0.355 nan 8.230 nan 0.000 0.435 70 D N -0.691 119.590 120.400 -0.198 0.000 2.224 70 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 70 D C 0.945 177.240 176.300 -0.009 0.000 0.965 70 D CA 0.804 54.792 54.000 -0.020 0.000 0.852 70 D CB -0.117 40.679 40.800 -0.005 0.000 0.947 70 D HN 0.367 nan 8.370 nan 0.000 0.494 71 N N -0.120 118.550 118.700 -0.049 0.000 2.380 71 N HA 0.240 4.979 4.740 -0.001 0.000 0.255 71 N C 1.094 176.586 175.510 -0.031 0.000 1.158 71 N CA -0.133 52.900 53.050 -0.029 0.000 0.878 71 N CB 0.914 39.381 38.487 -0.034 0.000 1.138 71 N HN -0.045 nan 8.380 nan 0.000 0.509 72 A N -0.092 122.714 122.820 -0.023 0.000 1.892 72 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 72 A C 2.162 179.746 177.584 0.001 0.000 1.188 72 A CA 1.503 53.532 52.037 -0.013 0.000 0.631 72 A CB -0.752 18.268 19.000 0.034 0.000 0.822 72 A HN 0.202 nan 8.150 nan 0.000 0.447 73 V N 0.367 120.288 119.914 0.010 0.000 2.370 73 V HA -0.283 3.836 4.120 -0.001 0.000 0.252 73 V C 2.788 178.883 176.094 0.001 0.000 1.068 73 V CA 2.579 64.884 62.300 0.009 0.000 1.061 73 V CB -1.198 30.631 31.823 0.011 0.000 0.656 73 V HN 0.900 nan 8.190 nan 0.000 0.455 74 T N -4.367 110.184 114.554 -0.005 0.000 3.023 74 T HA 0.038 4.387 4.350 -0.001 0.000 0.249 74 T C 1.567 176.259 174.700 -0.013 0.000 1.050 74 T CA 0.081 62.176 62.100 -0.008 0.000 1.088 74 T CB 0.197 69.059 68.868 -0.009 0.000 0.946 74 T HN 0.376 nan 8.240 nan 0.000 0.480 75 Q N 0.062 119.850 119.800 -0.021 0.000 2.392 75 Q HA 0.458 4.797 4.340 -0.001 0.000 0.219 75 Q C 1.839 177.824 176.000 -0.026 0.000 0.895 75 Q CA 0.406 56.193 55.803 -0.028 0.000 0.929 75 Q CB 0.675 29.387 28.738 -0.044 0.000 1.077 75 Q HN 0.547 nan 8.270 nan 0.000 0.532 76 I N -0.379 120.178 120.570 -0.021 0.000 3.366 76 I HA 0.009 4.178 4.170 -0.001 0.000 0.267 76 I C 1.915 178.033 176.117 0.001 0.000 1.149 76 I CA -0.118 61.173 61.300 -0.015 0.000 1.436 76 I CB 0.121 38.108 38.000 -0.022 0.000 1.379 76 I HN -0.048 nan 8.210 nan 0.000 0.460 77 R N 1.450 121.953 120.500 0.005 0.000 2.096 77 R HA -0.149 4.190 4.340 -0.001 0.000 0.240 77 R C -0.487 175.820 176.300 0.010 0.000 1.139 77 R CA 1.697 57.803 56.100 0.011 0.000 0.952 77 R CB -2.470 27.836 30.300 0.011 0.000 0.854 77 R HN 0.285 nan 8.270 nan 0.000 0.436 78 P HA -0.114 nan 4.420 nan 0.000 0.218 78 P C 1.375 178.684 177.300 0.014 0.000 1.146 78 P CA 1.104 64.209 63.100 0.008 0.000 0.813 78 P CB -0.070 31.632 31.700 0.003 0.000 0.778 79 L N -1.374 119.858 121.223 0.016 0.000 2.127 79 L HA -0.100 4.239 4.340 -0.001 0.000 0.203 79 L C 2.460 179.349 176.870 0.031 0.000 1.080 79 L CA 1.296 56.151 54.840 0.026 0.000 0.768 79 L CB -0.770 41.302 42.059 0.021 0.000 0.924 79 L HN -0.012 nan 8.230 nan 0.000 0.444 80 Q N -0.418 119.398 119.800 0.026 0.000 2.167 80 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 80 Q C 2.208 178.224 176.000 0.027 0.000 0.970 80 Q CA 0.999 56.819 55.803 0.029 0.000 0.855 80 Q CB 0.047 28.801 28.738 0.027 0.000 0.911 80 Q HN 0.507 nan 8.270 nan 0.000 0.438 81 Q N 0.501 120.314 119.800 0.022 0.000 2.167 81 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 81 Q C 1.691 177.703 176.000 0.020 0.000 0.970 81 Q CA 1.071 56.885 55.803 0.018 0.000 0.855 81 Q CB -0.197 28.549 28.738 0.014 0.000 0.911 81 Q HN 0.480 nan 8.270 nan 0.000 0.438 82 Q N -0.173 119.641 119.800 0.024 0.000 2.436 82 Q HA -0.026 4.314 4.340 -0.001 0.000 0.209 82 Q C 0.501 176.520 176.000 0.032 0.000 0.965 82 Q CA 0.886 56.705 55.803 0.027 0.000 0.910 82 Q CB 0.154 28.912 28.738 0.034 0.000 0.980 82 Q HN 0.554 nan 8.270 nan 0.000 0.491 83 G N 0.188 109.009 108.800 0.035 0.000 2.179 83 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 83 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 83 G C 0.068 175.001 174.900 0.054 0.000 0.990 83 G CA -0.003 45.121 45.100 0.041 0.000 0.646 83 G HN 0.305 nan 8.290 nan 0.000 0.517 84 I N 1.722 122.327 120.570 0.058 0.000 2.529 84 I HA 0.252 4.421 4.170 -0.001 0.000 0.284 84 I C 0.487 176.641 176.117 0.063 0.000 1.082 84 I CA -0.294 61.048 61.300 0.070 0.000 1.406 84 I CB 0.807 38.852 38.000 0.076 0.000 1.405 84 I HN -0.152 nan 8.210 nan 0.000 0.548 85 K N 5.674 126.118 120.400 0.075 0.000 2.234 85 K HA 0.429 4.749 4.320 -0.001 0.000 0.282 85 K C -0.848 175.789 176.600 0.061 0.000 1.039 85 K CA -0.488 55.846 56.287 0.079 0.000 0.928 85 K CB 1.776 34.346 32.500 0.116 0.000 1.039 85 K HN 0.282 nan 8.250 nan 0.000 0.470 86 V N 5.002 124.947 119.914 0.052 0.000 2.378 86 V HA 0.311 4.431 4.120 -0.001 0.000 0.288 86 V C -0.307 175.813 176.094 0.044 0.000 1.016 86 V CA -0.953 61.368 62.300 0.034 0.000 0.840 86 V CB 1.146 32.979 31.823 0.017 0.000 0.994 86 V HN 0.475 nan 8.190 nan 0.000 0.431 87 L N 4.725 125.978 121.223 0.050 0.000 2.313 87 L HA 0.676 5.016 4.340 -0.001 0.000 0.268 87 L C -0.510 176.391 176.870 0.052 0.000 1.010 87 L CA -0.669 54.210 54.840 0.066 0.000 0.814 87 L CB 1.754 43.884 42.059 0.119 0.000 1.304 87 L HN 0.599 nan 8.230 nan 0.000 0.441 88 L N 0.372 121.621 121.223 0.042 0.000 2.325 88 L HA 0.623 4.963 4.340 -0.001 0.000 0.281 88 L C -0.101 176.813 176.870 0.075 0.000 1.004 88 L CA 0.190 55.050 54.840 0.034 0.000 0.823 88 L CB 1.510 43.560 42.059 -0.014 0.000 1.236 88 L HN 0.567 nan 8.230 nan 0.000 0.415 89 S N 3.711 119.502 115.700 0.152 0.000 2.610 89 S HA 0.797 5.266 4.470 -0.001 0.000 0.273 89 S C -0.617 174.053 174.600 0.116 0.000 1.274 89 S CA -0.486 57.842 58.200 0.212 0.000 1.023 89 S CB 0.843 64.325 63.200 0.470 0.000 0.962 89 S HN 0.539 nan 8.310 nan 0.000 0.523 90 V N 5.476 125.491 119.914 0.169 0.000 2.656 90 V HA 0.651 4.771 4.120 -0.001 0.000 0.307 90 V C -0.142 176.222 176.094 0.450 0.000 1.051 90 V CA -0.826 61.648 62.300 0.290 0.000 0.893 90 V CB 1.024 33.082 31.823 0.391 0.000 0.999 90 V HN 0.924 nan 8.190 nan 0.000 0.426 91 L N 1.791 123.178 121.223 0.274 0.000 2.322 91 L HA 1.078 5.417 4.340 -0.001 0.000 0.252 91 L C 0.346 177.188 176.870 -0.046 0.000 1.055 91 L CA -0.761 54.185 54.840 0.178 0.000 0.849 91 L CB 1.987 44.109 42.059 0.104 0.000 1.446 91 L HN 0.712 nan 8.230 nan 0.000 0.416 92 G N -0.242 108.451 108.800 -0.179 0.000 2.544 92 G HA2 0.133 4.093 3.960 -0.001 0.000 0.242 92 G HA3 0.133 4.093 3.960 -0.001 0.000 0.242 92 G C -0.283 174.418 174.900 -0.332 0.000 1.247 92 G CA -0.355 44.538 45.100 -0.346 0.000 0.840 92 G HN 0.910 nan 8.290 nan 0.000 0.578 93 N N -0.443 118.028 118.700 -0.381 0.000 2.351 93 N HA 0.050 4.789 4.740 -0.001 0.000 0.254 93 N C 0.075 175.411 175.510 -0.289 0.000 1.241 93 N CA -0.500 52.333 53.050 -0.362 0.000 0.883 93 N CB -0.064 38.319 38.487 -0.173 0.000 1.202 93 N HN 0.715 nan 8.380 nan 0.000 0.512 94 H N -1.168 117.838 119.070 -0.106 0.000 3.395 94 H HA -0.174 4.381 4.556 -0.001 0.000 0.222 94 H C 0.177 175.436 175.328 -0.114 0.000 1.099 94 H CA 1.002 56.996 56.048 -0.090 0.000 1.182 94 H CB -1.240 28.488 29.762 -0.057 0.000 1.188 94 H HN 0.604 nan 8.280 nan 0.000 0.317 95 Q N 0.372 120.120 119.800 -0.088 0.000 2.320 95 Q HA 0.276 4.615 4.340 -0.001 0.000 0.201 95 Q C 1.881 177.802 176.000 -0.131 0.000 0.910 95 Q CA 0.573 56.340 55.803 -0.061 0.000 0.946 95 Q CB 0.850 29.565 28.738 -0.037 0.000 1.062 95 Q HN 0.670 nan 8.270 nan 0.000 0.503 96 G N 0.865 109.505 108.800 -0.265 0.000 2.336 96 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.233 96 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.233 96 G C 0.321 174.860 174.900 -0.601 0.000 1.053 96 G CA -0.122 44.750 45.100 -0.380 0.000 0.625 96 G HN 0.533 nan 8.290 nan 0.000 0.511 97 A N 0.680 123.113 122.820 -0.644 0.000 2.328 97 A HA 0.812 5.131 4.320 -0.001 0.000 0.284 97 A C 0.703 177.808 177.584 -0.798 0.000 1.160 97 A CA 1.123 52.723 52.037 -0.729 0.000 0.818 97 A CB 0.870 19.515 19.000 -0.592 0.000 1.087 97 A HN 1.979 nan 8.150 nan 0.000 0.504 98 G N 0.008 108.294 108.800 -0.858 0.000 2.708 98 G HA2 0.508 4.467 3.960 -0.001 0.000 0.289 98 G HA3 0.508 4.467 3.960 -0.001 0.000 0.289 98 G C -0.123 174.486 174.900 -0.485 0.000 1.416 98 G CA -0.599 43.971 45.100 -0.883 0.000 0.829 98 G HN 0.321 nan 8.290 nan 0.000 0.480 99 F N 0.520 120.452 119.950 -0.030 0.000 2.250 99 F HA 0.051 4.577 4.527 -0.001 0.000 0.301 99 F C 2.608 178.534 175.800 0.209 0.000 1.077 99 F CA 1.103 59.217 58.000 0.191 0.000 1.348 99 F CB -0.400 38.661 39.000 0.101 0.000 1.040 99 F HN 0.425 nan 8.300 nan 0.000 0.509 100 A N -0.043 122.930 122.820 0.255 0.000 2.415 100 A HA 0.159 4.478 4.320 -0.001 0.000 0.248 100 A C 0.956 178.556 177.584 0.026 0.000 1.299 100 A CA 0.298 52.389 52.037 0.091 0.000 0.899 100 A CB -1.311 17.591 19.000 -0.164 0.000 0.997 100 A HN 0.586 nan 8.150 nan 0.000 0.506 101 N N -2.267 116.482 118.700 0.082 0.000 2.307 101 N HA 0.233 4.972 4.740 -0.001 0.000 0.248 101 N C -0.869 174.597 175.510 -0.074 0.000 1.322 101 N CA -0.483 52.559 53.050 -0.013 0.000 0.861 101 N CB 0.034 38.544 38.487 0.037 0.000 1.303 101 N HN 0.077 nan 8.380 nan 0.000 0.498 102 F N 2.170 122.147 119.950 0.045 0.000 2.538 102 F HA 0.211 4.738 4.527 -0.001 0.000 0.371 102 F C -0.812 175.008 175.800 0.033 0.000 1.087 102 F CA -1.556 56.469 58.000 0.042 0.000 1.250 102 F CB 0.890 39.942 39.000 0.086 0.000 1.110 102 F HN 0.088 nan 8.300 nan 0.000 0.570 103 P HA -0.046 nan 4.420 nan 0.000 0.233 103 P C -0.408 176.955 177.300 0.105 0.000 1.167 103 P CA 0.798 63.966 63.100 0.114 0.000 0.770 103 P CB 0.341 32.097 31.700 0.093 0.000 0.837 104 S N -2.757 113.022 115.700 0.131 0.000 2.611 104 S HA 0.187 4.657 4.470 -0.001 0.000 0.268 104 S C 0.797 175.361 174.600 -0.060 0.000 1.156 104 S CA -0.745 57.473 58.200 0.029 0.000 0.817 104 S CB 1.356 64.565 63.200 0.014 0.000 1.122 104 S HN -0.176 nan 8.310 nan 0.000 0.466 105 Q N 0.695 120.297 119.800 -0.330 0.000 2.079 105 Q HA -0.176 4.164 4.340 -0.001 0.000 0.200 105 Q C 1.918 177.795 176.000 -0.206 0.000 0.974 105 Q CA 2.334 57.825 55.803 -0.520 0.000 0.840 105 Q CB -0.505 27.801 28.738 -0.719 0.000 0.898 105 Q HN 0.893 nan 8.270 nan 0.000 0.430 106 Q N -0.485 119.238 119.800 -0.128 0.000 2.096 106 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 106 Q C 1.885 177.869 176.000 -0.028 0.000 0.982 106 Q CA 1.855 57.623 55.803 -0.058 0.000 0.850 106 Q CB -0.163 28.560 28.738 -0.025 0.000 0.901 106 Q HN 0.406 nan 8.270 nan 0.000 0.422 107 A N 0.641 123.467 122.820 0.011 0.000 1.873 107 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 107 A C 2.309 179.797 177.584 -0.160 0.000 1.186 107 A CA 1.545 53.633 52.037 0.085 0.000 0.616 107 A CB -1.050 18.108 19.000 0.263 0.000 0.823 107 A HN 0.568 nan 8.150 nan 0.000 0.442 108 A N -0.719 121.878 122.820 -0.372 0.000 1.902 108 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 108 A C 2.483 179.823 177.584 -0.407 0.000 1.181 108 A CA 2.227 53.744 52.037 -0.867 0.000 0.623 108 A CB -0.957 17.831 19.000 -0.353 0.000 0.818 108 A HN 0.579 nan 8.150 nan 0.000 0.443 109 S N -0.450 115.139 115.700 -0.185 0.000 2.382 109 S HA -0.028 4.441 4.470 -0.001 0.000 0.228 109 S C 2.136 176.712 174.600 -0.040 0.000 1.027 109 S CA 1.496 59.644 58.200 -0.086 0.000 0.991 109 S CB -0.454 62.707 63.200 -0.064 0.000 0.823 109 S HN 0.819 nan 8.310 nan 0.000 0.469 110 A N 0.119 122.930 122.820 -0.015 0.000 1.933 110 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 110 A C 1.929 179.586 177.584 0.122 0.000 1.175 110 A CA 1.388 53.462 52.037 0.061 0.000 0.628 110 A CB -0.892 18.174 19.000 0.110 0.000 0.814 110 A HN 0.651 nan 8.150 nan 0.000 0.444 111 F N 0.602 120.515 119.950 -0.061 0.000 2.234 111 F HA 0.104 4.630 4.527 -0.001 0.000 0.296 111 F C 2.510 178.343 175.800 0.056 0.000 1.089 111 F CA 0.714 58.743 58.000 0.049 0.000 1.343 111 F CB -0.352 38.716 39.000 0.113 0.000 1.040 111 F HN 0.240 nan 8.300 nan 0.000 0.498 112 A N 0.490 123.330 122.820 0.034 0.000 1.940 112 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 112 A C 2.316 179.860 177.584 -0.066 0.000 1.176 112 A CA 1.952 53.985 52.037 -0.006 0.000 0.631 112 A CB -0.897 18.106 19.000 0.005 0.000 0.814 112 A HN 0.475 nan 8.150 nan 0.000 0.446 113 K N -0.402 119.967 120.400 -0.052 0.000 2.063 113 K HA -0.263 4.057 4.320 -0.001 0.000 0.208 113 K C 2.111 178.670 176.600 -0.070 0.000 1.048 113 K CA 1.938 58.198 56.287 -0.045 0.000 0.928 113 K CB -0.285 32.204 32.500 -0.019 0.000 0.713 113 K HN 0.579 nan 8.250 nan 0.000 0.442 114 Q N 0.475 120.201 119.800 -0.122 0.000 2.124 114 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 114 Q C 2.228 178.148 176.000 -0.134 0.000 0.977 114 Q CA 1.743 57.459 55.803 -0.146 0.000 0.850 114 Q CB -0.062 28.527 28.738 -0.248 0.000 0.901 114 Q HN 0.365 nan 8.270 nan 0.000 0.429 115 L N -0.047 121.057 121.223 -0.198 0.000 2.005 115 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 115 L C 2.572 179.422 176.870 -0.033 0.000 1.072 115 L CA 1.382 56.157 54.840 -0.109 0.000 0.744 115 L CB -0.743 41.227 42.059 -0.149 0.000 0.895 115 L HN 0.249 nan 8.230 nan 0.000 0.433 116 S N -0.846 114.827 115.700 -0.045 0.000 2.382 116 S HA -0.185 4.285 4.470 -0.001 0.000 0.228 116 S C 1.552 176.140 174.600 -0.021 0.000 1.027 116 S CA 1.285 59.468 58.200 -0.029 0.000 0.991 116 S CB -0.484 62.696 63.200 -0.033 0.000 0.823 116 S HN 0.351 nan 8.310 nan 0.000 0.469 117 D N 2.446 122.832 120.400 -0.024 0.000 2.117 117 D HA 0.076 4.716 4.640 -0.001 0.000 0.197 117 D C 2.291 178.574 176.300 -0.027 0.000 0.987 117 D CA 1.464 55.446 54.000 -0.029 0.000 0.829 117 D CB -0.700 40.084 40.800 -0.027 0.000 0.961 117 D HN 0.515 nan 8.370 nan 0.000 0.460 118 A N 0.481 123.330 122.820 0.048 0.000 1.933 118 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 118 A C 2.519 180.174 177.584 0.119 0.000 1.175 118 A CA 1.131 53.258 52.037 0.151 0.000 0.628 118 A CB -0.721 18.532 19.000 0.422 0.000 0.814 118 A HN 0.143 nan 8.150 nan 0.000 0.444 119 V N -0.199 119.760 119.914 0.075 0.000 2.295 119 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 119 V C 3.069 179.172 176.094 0.015 0.000 1.049 119 V CA 1.991 64.324 62.300 0.055 0.000 1.024 119 V CB -1.153 30.684 31.823 0.023 0.000 0.648 119 V HN 0.620 nan 8.190 nan 0.000 0.447 120 A N -0.459 122.348 122.820 -0.022 0.000 1.902 120 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 120 A C 2.341 179.867 177.584 -0.097 0.000 1.181 120 A CA 2.209 54.218 52.037 -0.046 0.000 0.623 120 A CB -0.486 18.485 19.000 -0.048 0.000 0.818 120 A HN 0.524 nan 8.150 nan 0.000 0.443 121 K N -1.524 118.762 120.400 -0.189 0.000 2.002 121 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 121 K C 1.421 177.769 176.600 -0.421 0.000 1.048 121 K CA 1.847 57.905 56.287 -0.381 0.000 0.930 121 K CB -0.283 31.829 32.500 -0.645 0.000 0.714 121 K HN 0.556 nan 8.250 nan 0.000 0.438 122 Y N -0.389 119.897 120.300 -0.023 0.000 2.466 122 Y HA 0.246 4.795 4.550 -0.001 0.000 0.272 122 Y C 1.064 176.945 175.900 -0.033 0.000 1.169 122 Y CA 0.307 58.382 58.100 -0.041 0.000 1.285 122 Y CB 0.489 38.900 38.460 -0.082 0.000 1.078 122 Y HN 0.325 nan 8.280 nan 0.000 0.523 123 G N 0.873 109.713 108.800 0.066 0.000 2.256 123 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.272 123 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.272 123 G C -0.408 174.524 174.900 0.053 0.000 1.076 123 G CA -0.343 44.784 45.100 0.044 0.000 0.882 123 G HN 0.100 nan 8.290 nan 0.000 0.497 124 L N 0.027 121.287 121.223 0.063 0.000 2.456 124 L HA 0.458 4.797 4.340 -0.001 0.000 0.257 124 L C 1.318 178.212 176.870 0.040 0.000 1.162 124 L CA -0.195 54.676 54.840 0.051 0.000 0.808 124 L CB 0.742 42.834 42.059 0.054 0.000 1.136 124 L HN 0.179 nan 8.230 nan 0.000 0.466 125 D N 0.334 120.760 120.400 0.044 0.000 2.350 125 D HA 0.286 4.925 4.640 -0.001 0.000 0.213 125 D C 0.683 177.015 176.300 0.054 0.000 1.031 125 D CA 0.750 54.780 54.000 0.051 0.000 0.861 125 D CB 1.039 41.878 40.800 0.065 0.000 0.926 125 D HN 0.643 nan 8.370 nan 0.000 0.520 126 G N -0.651 108.176 108.800 0.046 0.000 2.333 126 G HA2 0.278 4.237 3.960 -0.001 0.000 0.288 126 G HA3 0.278 4.237 3.960 -0.001 0.000 0.288 126 G C -1.884 173.026 174.900 0.016 0.000 1.286 126 G CA -0.642 44.479 45.100 0.035 0.000 0.865 126 G HN -0.037 nan 8.290 nan 0.000 0.506 127 V N 0.434 120.337 119.914 -0.017 0.000 2.789 127 V HA 0.687 4.807 4.120 -0.001 0.000 0.311 127 V C -1.122 174.914 176.094 -0.098 0.000 1.073 127 V CA -0.424 61.810 62.300 -0.109 0.000 0.921 127 V CB 2.010 33.670 31.823 -0.271 0.000 1.009 127 V HN 0.986 nan 8.190 nan 0.000 0.426 128 D N 1.875 122.231 120.400 -0.073 0.000 2.498 128 D HA 0.549 5.189 4.640 -0.001 0.000 0.247 128 D C -1.311 174.987 176.300 -0.004 0.000 1.070 128 D CA -0.258 53.804 54.000 0.103 0.000 0.842 128 D CB 1.417 42.433 40.800 0.359 0.000 1.361 128 D HN 0.277 nan 8.370 nan 0.000 0.484 129 F N 2.248 122.353 119.950 0.258 0.000 2.385 129 F HA 0.259 4.785 4.527 -0.001 0.000 0.360 129 F C 0.274 176.282 175.800 0.345 0.000 1.122 129 F CA -0.677 57.427 58.000 0.173 0.000 1.090 129 F CB 1.361 40.458 39.000 0.162 0.000 1.150 129 F HN 0.225 nan 8.300 nan 0.000 0.472 130 D N 3.485 124.273 120.400 0.646 0.000 2.432 130 D HA 0.040 4.680 4.640 -0.001 0.000 0.265 130 D C -0.782 175.841 176.300 0.540 0.000 1.160 130 D CA -0.407 53.922 54.000 0.548 0.000 0.911 130 D CB 0.449 41.457 40.800 0.347 0.000 1.052 130 D HN 0.374 nan 8.370 nan 0.000 0.508 131 D N 2.989 123.655 120.400 0.445 0.000 2.600 131 D HA 0.087 4.727 4.640 -0.001 0.000 0.226 131 D C -0.581 175.735 176.300 0.027 0.000 1.119 131 D CA 0.318 54.449 54.000 0.217 0.000 1.051 131 D CB -0.017 40.876 40.800 0.155 0.000 1.106 131 D HN 0.341 nan 8.370 nan 0.000 0.491 132 Q N 0.957 120.726 119.800 -0.051 0.000 2.423 132 Q HA 0.272 4.612 4.340 -0.001 0.000 0.278 132 Q C -0.319 175.515 176.000 -0.277 0.000 1.097 132 Q CA -1.037 54.594 55.803 -0.287 0.000 0.809 132 Q CB 2.130 30.591 28.738 -0.462 0.000 1.391 132 Q HN 0.424 nan 8.270 nan 0.000 0.428 133 Y N -1.154 119.065 120.300 -0.136 0.000 4.668 133 Y HA -0.354 4.196 4.550 -0.001 0.000 0.234 133 Y C 1.046 176.691 175.900 -0.426 0.000 1.056 133 Y CA 0.304 58.244 58.100 -0.266 0.000 2.025 133 Y CB -1.918 36.288 38.460 -0.424 0.000 1.613 133 Y HN 0.748 nan 8.280 nan 0.000 0.653 134 A N 0.378 122.986 122.820 -0.353 0.000 1.968 134 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 134 A C 1.161 178.429 177.584 -0.527 0.000 1.169 134 A CA 1.170 52.832 52.037 -0.624 0.000 0.638 134 A CB -0.251 18.065 19.000 -1.140 0.000 0.812 134 A HN 0.557 nan 8.150 nan 0.000 0.446 135 E N -1.207 118.805 120.200 -0.314 0.000 2.222 135 E HA -0.230 4.119 4.350 -0.001 0.000 0.189 135 E C -1.277 175.216 176.600 -0.179 0.000 1.415 135 E CA 0.204 56.524 56.400 -0.133 0.000 0.689 135 E CB -1.858 27.826 29.700 -0.027 0.000 1.107 135 E HN 0.706 nan 8.360 nan 0.000 0.350 136 Y N 0.361 120.572 120.300 -0.148 0.000 2.895 136 Y HA 0.002 4.552 4.550 -0.001 0.000 0.334 136 Y C 1.919 177.739 175.900 -0.134 0.000 1.261 136 Y CA 1.697 59.693 58.100 -0.175 0.000 1.560 136 Y CB 0.517 38.877 38.460 -0.166 0.000 1.253 136 Y HN 0.483 nan 8.280 nan 0.000 0.582 137 G N 1.806 110.595 108.800 -0.018 0.000 2.313 137 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.215 137 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.215 137 G C 0.193 175.063 174.900 -0.049 0.000 1.023 137 G CA -0.164 44.918 45.100 -0.029 0.000 0.626 137 G HN 0.642 nan 8.290 nan 0.000 0.503 138 N N 1.370 120.032 118.700 -0.063 0.000 2.345 138 N HA 0.216 4.956 4.740 -0.001 0.000 0.243 138 N C 0.569 176.064 175.510 -0.024 0.000 1.246 138 N CA 0.883 53.910 53.050 -0.038 0.000 0.863 138 N CB -0.137 38.325 38.487 -0.042 0.000 1.096 138 N HN 0.563 nan 8.380 nan 0.000 0.446 139 N N 0.233 118.955 118.700 0.037 0.000 2.725 139 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 139 N C 0.533 176.116 175.510 0.122 0.000 1.103 139 N CA 0.331 53.450 53.050 0.115 0.000 0.707 139 N CB -1.192 37.458 38.487 0.272 0.000 1.043 139 N HN 0.948 nan 8.380 nan 0.000 0.553 140 G N -0.976 107.851 108.800 0.045 0.000 2.203 140 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.263 140 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.263 140 G C 0.427 175.328 174.900 0.002 0.000 1.012 140 G CA 0.860 45.980 45.100 0.033 0.000 0.749 140 G HN 0.894 nan 8.290 nan 0.000 0.512 141 T N -1.914 112.586 114.554 -0.090 0.000 2.766 141 T HA 0.726 5.075 4.350 -0.001 0.000 0.295 141 T C 0.903 175.535 174.700 -0.113 0.000 1.024 141 T CA 0.303 62.274 62.100 -0.215 0.000 1.018 141 T CB 1.824 70.410 68.868 -0.469 0.000 1.002 141 T HN 1.645 nan 8.240 nan 0.000 0.532 142 A N 0.826 123.581 122.820 -0.109 0.000 2.257 142 A HA 0.537 4.856 4.320 -0.001 0.000 0.289 142 A C 0.540 178.102 177.584 -0.037 0.000 1.095 142 A CA -0.757 51.245 52.037 -0.058 0.000 0.836 142 A CB 0.128 19.098 19.000 -0.049 0.000 1.111 142 A HN 0.777 nan 8.150 nan 0.000 0.497 143 Q N -0.218 119.547 119.800 -0.058 0.000 2.396 143 Q HA 0.325 4.664 4.340 -0.001 0.000 0.221 143 Q C -2.262 173.609 176.000 -0.215 0.000 1.025 143 Q CA -1.785 53.951 55.803 -0.111 0.000 0.946 143 Q CB -0.377 28.300 28.738 -0.102 0.000 1.224 143 Q HN 0.398 nan 8.270 nan 0.000 0.539 144 P HA 0.034 nan 4.420 nan 0.000 0.268 144 P C -0.613 176.539 177.300 -0.246 0.000 1.205 144 P CA 0.172 62.961 63.100 -0.518 0.000 0.771 144 P CB 0.443 31.746 31.700 -0.661 0.000 0.858 145 N N 0.554 119.154 118.700 -0.168 0.000 2.469 145 N HA 0.247 4.986 4.740 -0.001 0.000 0.286 145 N C -0.328 175.128 175.510 -0.090 0.000 1.275 145 N CA -0.751 52.236 53.050 -0.105 0.000 0.790 145 N CB 1.434 39.875 38.487 -0.077 0.000 1.446 145 N HN 0.122 nan 8.380 nan 0.000 0.501 146 D N 0.019 120.371 120.400 -0.080 0.000 2.219 146 D HA -0.094 4.545 4.640 -0.001 0.000 0.205 146 D C 1.640 177.832 176.300 -0.180 0.000 0.970 146 D CA 1.462 55.432 54.000 -0.051 0.000 0.851 146 D CB 0.062 40.898 40.800 0.060 0.000 0.943 146 D HN 0.632 nan 8.370 nan 0.000 0.488 147 S N -0.738 114.700 115.700 -0.437 0.000 2.475 147 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 147 S C 1.992 176.357 174.600 -0.392 0.000 1.042 147 S CA 0.370 58.033 58.200 -0.896 0.000 0.935 147 S CB 0.316 62.795 63.200 -1.201 0.000 0.801 147 S HN 0.034 nan 8.310 nan 0.000 0.509 148 S N 1.610 117.270 115.700 -0.066 0.000 2.404 148 S HA -0.184 4.285 4.470 -0.001 0.000 0.230 148 S C 1.505 176.259 174.600 0.257 0.000 1.046 148 S CA 1.728 60.045 58.200 0.196 0.000 1.135 148 S CB -0.801 62.559 63.200 0.266 0.000 1.056 148 S HN 0.479 nan 8.310 nan 0.000 0.426 149 F N 1.787 121.765 119.950 0.047 0.000 2.216 149 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 149 F C 2.235 178.007 175.800 -0.048 0.000 1.085 149 F CA 0.888 58.897 58.000 0.014 0.000 1.326 149 F CB -0.781 38.221 39.000 0.003 0.000 1.027 149 F HN 0.077 nan 8.300 nan 0.000 0.497 150 V N -0.389 119.473 119.914 -0.086 0.000 2.307 150 V HA -0.303 3.816 4.120 -0.001 0.000 0.245 150 V C 2.561 178.552 176.094 -0.171 0.000 1.045 150 V CA 2.107 64.300 62.300 -0.178 0.000 1.024 150 V CB -0.810 30.943 31.823 -0.117 0.000 0.651 150 V HN 0.311 nan 8.190 nan 0.000 0.449 151 H N -0.780 118.262 119.070 -0.046 0.000 2.387 151 H HA -0.111 4.445 4.556 -0.002 0.000 0.299 151 H C 2.128 177.391 175.328 -0.109 0.000 1.090 151 H CA 1.854 57.869 56.048 -0.055 0.000 1.332 151 H CB -0.311 29.425 29.762 -0.044 0.000 1.386 151 H HN 0.337 nan 8.280 nan 0.000 0.516 152 L N 0.436 121.654 121.223 -0.009 0.000 2.017 152 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 152 L C 2.326 179.086 176.870 -0.184 0.000 1.073 152 L CA 1.134 55.927 54.840 -0.078 0.000 0.745 152 L CB -0.560 41.529 42.059 0.049 0.000 0.894 152 L HN -0.037 nan 8.230 nan 0.000 0.432 153 V N -0.912 118.753 119.914 -0.415 0.000 2.453 153 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 153 V C 2.435 178.359 176.094 -0.282 0.000 1.048 153 V CA 1.972 63.984 62.300 -0.481 0.000 1.049 153 V CB -0.904 30.442 31.823 -0.795 0.000 0.672 153 V HN 0.531 nan 8.190 nan 0.000 0.457 154 T N 0.644 115.082 114.554 -0.194 0.000 2.708 154 T HA -0.159 4.191 4.350 -0.001 0.000 0.266 154 T C 2.084 176.739 174.700 -0.075 0.000 1.037 154 T CA 1.718 63.754 62.100 -0.108 0.000 1.146 154 T CB -0.387 68.462 68.868 -0.032 0.000 0.865 154 T HN 0.562 nan 8.240 nan 0.000 0.435 155 A N 1.076 123.863 122.820 -0.056 0.000 1.898 155 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 155 A C 2.232 179.788 177.584 -0.048 0.000 1.181 155 A CA 1.129 53.141 52.037 -0.042 0.000 0.620 155 A CB -0.754 18.224 19.000 -0.037 0.000 0.819 155 A HN 0.393 nan 8.150 nan 0.000 0.442 156 L N -0.392 120.800 121.223 -0.052 0.000 2.056 156 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 156 L C 2.369 179.199 176.870 -0.066 0.000 1.078 156 L CA 2.299 57.116 54.840 -0.038 0.000 0.749 156 L CB -0.586 41.482 42.059 0.016 0.000 0.901 156 L HN 0.360 nan 8.230 nan 0.000 0.433 157 R N 0.231 120.668 120.500 -0.105 0.000 2.096 157 R HA -0.024 4.315 4.340 -0.001 0.000 0.235 157 R C 2.069 178.324 176.300 -0.075 0.000 1.127 157 R CA 1.658 57.691 56.100 -0.112 0.000 0.968 157 R CB -0.957 29.251 30.300 -0.154 0.000 0.861 157 R HN 0.468 nan 8.270 nan 0.000 0.440 158 A N -0.150 122.632 122.820 -0.063 0.000 1.968 158 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 158 A C 1.935 179.496 177.584 -0.038 0.000 1.169 158 A CA 1.520 53.530 52.037 -0.045 0.000 0.638 158 A CB -0.592 18.385 19.000 -0.037 0.000 0.812 158 A HN 0.580 nan 8.150 nan 0.000 0.446 159 N N -0.577 118.099 118.700 -0.040 0.000 2.080 159 N HA -0.035 4.705 4.740 -0.001 0.000 0.189 159 N C 0.490 175.980 175.510 -0.033 0.000 1.036 159 N CA 1.434 54.463 53.050 -0.034 0.000 0.846 159 N CB -0.120 38.346 38.487 -0.034 0.000 1.015 159 N HN 0.597 nan 8.380 nan 0.000 0.423 160 M N -0.470 119.107 119.600 -0.038 0.000 1.998 160 M HA 0.408 4.888 4.480 -0.001 0.000 0.289 160 M C -2.416 173.860 176.300 -0.040 0.000 0.886 160 M CA -1.765 53.515 55.300 -0.034 0.000 0.853 160 M CB 1.974 34.556 32.600 -0.030 0.000 1.462 160 M HN -0.168 nan 8.290 nan 0.000 0.375 161 P HA -0.110 nan 4.420 nan 0.000 0.218 161 P C -0.092 177.187 177.300 -0.034 0.000 1.149 161 P CA 1.339 64.416 63.100 -0.039 0.000 0.817 161 P CB 0.192 31.873 31.700 -0.032 0.000 0.785 162 D N -0.693 119.692 120.400 -0.025 0.000 2.463 162 D HA 0.131 4.771 4.640 -0.001 0.000 0.224 162 D C 0.598 176.893 176.300 -0.009 0.000 1.174 162 D CA 0.139 54.129 54.000 -0.016 0.000 0.829 162 D CB 0.623 41.417 40.800 -0.010 0.000 0.993 162 D HN 0.170 nan 8.370 nan 0.000 0.497 163 K N 0.375 120.766 120.400 -0.015 0.000 2.313 163 K HA 0.533 4.853 4.320 -0.001 0.000 0.235 163 K C 0.258 176.854 176.600 -0.006 0.000 1.035 163 K CA -0.825 55.461 56.287 -0.002 0.000 0.868 163 K CB 2.037 34.534 32.500 -0.004 0.000 1.232 163 K HN -0.088 nan 8.250 nan 0.000 0.459 164 I N 1.978 122.562 120.570 0.023 0.000 2.396 164 I HA 0.337 4.507 4.170 -0.001 0.000 0.292 164 I C -0.001 176.140 176.117 0.040 0.000 0.999 164 I CA -0.483 60.843 61.300 0.043 0.000 1.310 164 I CB 0.674 38.753 38.000 0.133 0.000 1.404 164 I HN 0.216 nan 8.210 nan 0.000 0.496 165 I N 5.494 126.082 120.570 0.030 0.000 2.478 165 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 165 I C -0.243 176.006 176.117 0.220 0.000 1.042 165 I CA -0.216 61.115 61.300 0.051 0.000 1.067 165 I CB 1.900 39.829 38.000 -0.120 0.000 1.233 165 I HN 0.608 nan 8.210 nan 0.000 0.431 166 S N 6.107 121.993 115.700 0.311 0.000 2.677 166 S HA 0.827 5.297 4.470 -0.001 0.000 0.304 166 S C -0.983 173.771 174.600 0.257 0.000 1.108 166 S CA -0.854 57.465 58.200 0.198 0.000 0.944 166 S CB 2.687 65.825 63.200 -0.104 0.000 1.127 166 S HN 0.452 nan 8.310 nan 0.000 0.511 167 L N 1.681 122.739 121.223 -0.276 0.000 2.415 167 L HA 0.452 4.791 4.340 -0.001 0.000 0.268 167 L C -1.517 175.107 176.870 -0.411 0.000 0.984 167 L CA -0.648 54.033 54.840 -0.266 0.000 0.853 167 L CB 1.250 42.892 42.059 -0.694 0.000 1.215 167 L HN 0.842 nan 8.230 nan 0.000 0.419 168 Y N 4.417 124.646 120.300 -0.118 0.000 2.674 168 Y HA 0.223 4.772 4.550 -0.001 0.000 0.354 168 Y C 0.700 176.567 175.900 -0.054 0.000 1.089 168 Y CA -0.041 58.106 58.100 0.078 0.000 1.444 168 Y CB 0.046 38.736 38.460 0.384 0.000 1.187 168 Y HN 0.738 nan 8.280 nan 0.000 0.523 169 N N 7.294 125.782 118.700 -0.353 0.000 2.543 169 N HA 0.119 4.858 4.740 -0.001 0.000 0.289 169 N C -1.137 174.148 175.510 -0.374 0.000 1.223 169 N CA 0.487 53.338 53.050 -0.332 0.000 1.080 169 N CB -0.598 37.711 38.487 -0.298 0.000 1.450 169 N HN 0.782 nan 8.380 nan 0.000 0.501 170 I N 0.268 120.691 120.570 -0.245 0.000 2.984 170 I HA 0.562 4.731 4.170 -0.001 0.000 0.303 170 I C -0.189 175.877 176.117 -0.086 0.000 1.381 170 I CA -0.132 61.052 61.300 -0.193 0.000 0.988 170 I CB 1.558 39.373 38.000 -0.308 0.000 1.307 170 I HN 0.530 nan 8.210 nan 0.000 0.460 171 G N 5.093 113.850 108.800 -0.073 0.000 2.707 171 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.686 171 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.686 171 G C -2.808 172.034 174.900 -0.098 0.000 1.315 171 G CA -0.357 44.707 45.100 -0.059 0.000 0.832 171 G HN 0.482 nan 8.290 nan 0.000 0.573 172 P HA -0.031 nan 4.420 nan 0.000 0.215 172 P C 2.368 179.554 177.300 -0.189 0.000 1.153 172 P CA 2.935 65.926 63.100 -0.181 0.000 0.853 172 P CB -0.046 31.458 31.700 -0.328 0.000 0.788 173 A N 0.263 122.931 122.820 -0.254 0.000 1.917 173 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 173 A C 2.338 179.714 177.584 -0.347 0.000 1.182 173 A CA 2.319 54.068 52.037 -0.481 0.000 0.633 173 A CB -1.702 16.662 19.000 -1.059 0.000 0.819 173 A HN 0.203 nan 8.150 nan 0.000 0.448 174 A N -0.029 122.633 122.820 -0.263 0.000 2.024 174 A HA -0.072 4.247 4.320 -0.001 0.000 0.220 174 A C 2.163 179.712 177.584 -0.059 0.000 1.164 174 A CA 2.169 54.127 52.037 -0.131 0.000 0.643 174 A CB -0.687 18.223 19.000 -0.149 0.000 0.806 174 A HN 1.019 nan 8.150 nan 0.000 0.451 175 S N -1.911 113.755 115.700 -0.057 0.000 2.557 175 S HA 0.304 4.773 4.470 -0.001 0.000 0.223 175 S C 0.683 175.284 174.600 0.003 0.000 0.969 175 S CA -0.406 57.775 58.200 -0.032 0.000 0.927 175 S CB 0.141 63.312 63.200 -0.050 0.000 0.806 175 S HN 0.476 nan 8.310 nan 0.000 0.489 176 R N 1.132 121.658 120.500 0.043 0.000 3.194 176 R HA 0.460 4.799 4.340 -0.001 0.000 0.306 176 R C -0.001 176.398 176.300 0.165 0.000 1.347 176 R CA -0.082 56.065 56.100 0.079 0.000 1.540 176 R CB 0.046 30.376 30.300 0.051 0.000 1.352 176 R HN 0.325 nan 8.270 nan 0.000 0.621 177 L N -0.580 120.718 121.223 0.125 0.000 2.607 177 L HA 0.232 4.572 4.340 -0.001 0.000 0.228 177 L C -0.058 176.856 176.870 0.073 0.000 1.123 177 L CA 0.398 55.312 54.840 0.123 0.000 0.890 177 L CB 0.508 42.631 42.059 0.106 0.000 1.103 177 L HN 0.104 nan 8.230 nan 0.000 0.468 178 S N -0.541 115.201 115.700 0.071 0.000 2.594 178 S HA 0.570 5.040 4.470 -0.001 0.000 0.296 178 S C -1.430 173.236 174.600 0.110 0.000 1.124 178 S CA -0.443 57.791 58.200 0.057 0.000 1.011 178 S CB 1.832 65.049 63.200 0.029 0.000 1.016 178 S HN 0.120 nan 8.310 nan 0.000 0.485 179 Y N 1.664 121.924 120.300 -0.065 0.000 2.442 179 Y HA 0.548 5.098 4.550 0.000 0.000 0.330 179 Y C 0.237 176.094 175.900 -0.072 0.000 1.100 179 Y CA 0.620 58.671 58.100 -0.083 0.000 1.034 179 Y CB 0.905 39.274 38.460 -0.153 0.000 1.285 179 Y HN 1.084 nan 8.280 nan 0.000 0.440 180 G N 2.844 111.121 108.800 -0.872 0.000 2.569 180 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.259 180 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.259 180 G C 0.723 175.476 174.900 -0.246 0.000 1.263 180 G CA -0.086 44.681 45.100 -0.556 0.000 0.928 180 G HN 1.729 nan 8.290 nan 0.000 0.572 181 G N -0.860 107.850 108.800 -0.150 0.000 3.279 181 G HA2 0.502 4.461 3.960 -0.001 0.000 0.230 181 G HA3 0.502 4.461 3.960 -0.001 0.000 0.230 181 G C 0.129 174.993 174.900 -0.059 0.000 1.230 181 G CA 1.030 46.077 45.100 -0.088 0.000 0.891 181 G HN 1.329 nan 8.290 nan 0.000 0.518 182 V N 0.357 120.236 119.914 -0.059 0.000 2.487 182 V HA 0.337 4.456 4.120 -0.001 0.000 0.298 182 V C -1.109 174.977 176.094 -0.014 0.000 1.028 182 V CA -1.288 60.995 62.300 -0.029 0.000 0.860 182 V CB 2.107 33.919 31.823 -0.017 0.000 0.991 182 V HN 0.131 nan 8.190 nan 0.000 0.427 183 D N 3.234 123.629 120.400 -0.009 0.000 2.280 183 D HA 0.312 4.951 4.640 -0.001 0.000 0.236 183 D C 0.611 176.914 176.300 0.005 0.000 1.082 183 D CA -0.326 53.678 54.000 0.007 0.000 0.834 183 D CB 2.292 43.097 40.800 0.008 0.000 1.100 183 D HN 0.444 nan 8.370 nan 0.000 0.486 184 V N 1.471 121.395 119.914 0.016 0.000 3.596 184 V HA 0.085 4.205 4.120 -0.001 0.000 0.289 184 V C 1.686 177.836 176.094 0.094 0.000 1.336 184 V CA 0.110 62.405 62.300 -0.009 0.000 1.137 184 V CB -0.157 31.604 31.823 -0.103 0.000 0.966 184 V HN 0.354 nan 8.190 nan 0.000 0.428 185 S N 2.844 118.626 115.700 0.137 0.000 2.372 185 S HA -0.274 4.195 4.470 -0.001 0.000 0.227 185 S C 1.766 176.476 174.600 0.183 0.000 1.044 185 S CA 2.309 60.624 58.200 0.191 0.000 1.050 185 S CB -0.555 62.693 63.200 0.080 0.000 0.901 185 S HN 0.965 nan 8.310 nan 0.000 0.447 186 D N 1.147 121.592 120.400 0.075 0.000 2.309 186 D HA -0.141 4.498 4.640 -0.001 0.000 0.212 186 D C 1.265 177.560 176.300 -0.009 0.000 0.968 186 D CA 0.802 54.820 54.000 0.030 0.000 0.882 186 D CB -0.250 40.552 40.800 0.003 0.000 0.918 186 D HN 0.360 nan 8.370 nan 0.000 0.503 187 K N -0.750 119.618 120.400 -0.053 0.000 2.459 187 K HA 0.094 4.413 4.320 -0.001 0.000 0.193 187 K C 0.128 176.551 176.600 -0.295 0.000 1.030 187 K CA 0.020 56.192 56.287 -0.191 0.000 1.026 187 K CB 0.106 32.435 32.500 -0.284 0.000 0.809 187 K HN 0.077 nan 8.250 nan 0.000 0.504 188 F N 0.732 120.635 119.950 -0.079 0.000 2.385 188 F HA 0.076 4.602 4.527 -0.001 0.000 0.336 188 F C 1.340 177.061 175.800 -0.132 0.000 1.100 188 F CA -0.302 57.650 58.000 -0.081 0.000 1.116 188 F CB 1.140 40.099 39.000 -0.070 0.000 1.166 188 F HN -0.070 nan 8.300 nan 0.000 0.511 189 D N 1.361 121.761 120.400 0.001 0.000 2.216 189 D HA -0.026 4.614 4.640 -0.001 0.000 0.208 189 D C -0.487 175.500 176.300 -0.522 0.000 0.960 189 D CA 1.395 55.202 54.000 -0.321 0.000 0.861 189 D CB 0.384 40.933 40.800 -0.418 0.000 0.985 189 D HN 0.371 nan 8.370 nan 0.000 0.493 190 Y N -0.939 119.397 120.300 0.061 0.000 2.638 190 Y HA 0.533 5.083 4.550 -0.000 0.000 0.335 190 Y C -0.690 175.006 175.900 -0.339 0.000 1.155 190 Y CA -1.327 56.739 58.100 -0.057 0.000 1.046 190 Y CB 2.021 40.495 38.460 0.023 0.000 1.303 190 Y HN -0.212 nan 8.280 nan 0.000 0.460 191 A N 0.849 123.570 122.820 -0.165 0.000 2.549 191 A HA 0.866 5.186 4.320 -0.001 0.000 0.297 191 A C -2.373 175.102 177.584 -0.183 0.000 1.061 191 A CA -0.729 51.052 52.037 -0.427 0.000 0.690 191 A CB 1.061 19.878 19.000 -0.304 0.000 1.287 191 A HN 0.799 nan 8.150 nan 0.000 0.402 192 W N 0.303 121.561 121.300 -0.070 0.000 3.137 192 W HA 0.644 5.304 4.660 -0.000 0.000 0.324 192 W C -0.724 175.618 176.519 -0.296 0.000 1.253 192 W CA -1.324 55.929 57.345 -0.153 0.000 1.183 192 W CB 0.535 29.948 29.460 -0.078 0.000 1.424 192 W HN 0.660 nan 8.180 nan 0.000 0.566 193 N N 3.142 121.791 118.700 -0.086 0.000 2.447 193 N HA 0.164 4.904 4.740 -0.001 0.000 0.263 193 N C -1.167 174.061 175.510 -0.471 0.000 1.226 193 N CA -1.488 51.389 53.050 -0.288 0.000 0.906 193 N CB 1.189 39.496 38.487 -0.299 0.000 1.060 193 N HN 0.287 nan 8.380 nan 0.000 0.468 194 P HA -0.020 nan 4.420 nan 0.000 0.230 194 P C -0.495 176.015 177.300 -1.316 0.000 1.168 194 P CA 0.676 62.927 63.100 -1.415 0.000 0.793 194 P CB 0.070 30.644 31.700 -1.876 0.000 0.851 195 Y N 0.409 120.376 120.300 -0.555 0.000 2.539 195 Y HA 0.182 4.731 4.550 -0.001 0.000 0.352 195 Y C 0.793 176.454 175.900 -0.398 0.000 1.004 195 Y CA -0.978 56.866 58.100 -0.427 0.000 1.278 195 Y CB -0.664 37.654 38.460 -0.236 0.000 1.136 195 Y HN -0.106 nan 8.280 nan 0.000 0.528 196 Y N 1.055 121.379 120.300 0.040 0.000 2.511 196 Y HA 0.288 4.837 4.550 -0.001 0.000 0.332 196 Y C 1.415 177.353 175.900 0.063 0.000 1.177 196 Y CA 0.481 58.600 58.100 0.031 0.000 1.422 196 Y CB 0.592 39.074 38.460 0.037 0.000 1.271 196 Y HN 0.914 nan 8.280 nan 0.000 0.550 197 G N 1.314 110.231 108.800 0.196 0.000 2.136 197 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.242 197 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.242 197 G C -0.032 174.943 174.900 0.124 0.000 0.989 197 G CA 0.223 45.413 45.100 0.149 0.000 0.682 197 G HN 1.053 nan 8.290 nan 0.000 0.522 198 T N -3.770 110.851 114.554 0.113 0.000 2.841 198 T HA 0.636 4.985 4.350 -0.001 0.000 0.296 198 T C -0.970 173.825 174.700 0.157 0.000 1.166 198 T CA -0.633 61.541 62.100 0.124 0.000 1.007 198 T CB 2.550 71.469 68.868 0.085 0.000 1.253 198 T HN 0.977 nan 8.240 nan 0.000 0.511 199 W N 2.255 123.542 121.300 -0.021 0.000 2.411 199 W HA 0.572 5.231 4.660 -0.001 0.000 0.317 199 W C -1.387 175.101 176.519 -0.052 0.000 1.030 199 W CA -0.641 56.676 57.345 -0.046 0.000 1.239 199 W CB 1.262 30.699 29.460 -0.037 0.000 1.304 199 W HN 0.979 nan 8.180 nan 0.000 0.437 200 Q N 5.814 125.364 119.800 -0.416 0.000 2.526 200 Q HA 0.184 4.524 4.340 -0.001 0.000 0.238 200 Q C -1.552 174.180 176.000 -0.446 0.000 0.866 200 Q CA -0.283 55.348 55.803 -0.287 0.000 0.801 200 Q CB 1.929 30.605 28.738 -0.102 0.000 1.380 200 Q HN 0.273 nan 8.270 nan 0.000 0.446 201 V N 5.484 125.128 119.914 -0.449 0.000 2.485 201 V HA 0.140 4.260 4.120 -0.001 0.000 0.287 201 V C -1.926 174.044 176.094 -0.206 0.000 1.022 201 V CA -0.624 61.441 62.300 -0.391 0.000 1.067 201 V CB 0.212 31.925 31.823 -0.182 0.000 0.967 201 V HN 0.698 nan 8.190 nan 0.000 0.479 202 P HA 0.165 nan 4.420 nan 0.000 0.269 202 P C 0.954 178.206 177.300 -0.080 0.000 1.215 202 P CA 0.095 63.112 63.100 -0.138 0.000 0.780 202 P CB 0.745 32.355 31.700 -0.150 0.000 0.898 203 G N 2.066 110.822 108.800 -0.074 0.000 2.880 203 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.209 203 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.209 203 G C 0.610 175.488 174.900 -0.036 0.000 1.157 203 G CA -0.076 44.999 45.100 -0.042 0.000 0.779 203 G HN 0.515 nan 8.290 nan 0.000 0.539 204 I N 1.717 122.249 120.570 -0.062 0.000 2.775 204 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 204 I C 0.938 177.045 176.117 -0.015 0.000 1.203 204 I CA -0.559 60.706 61.300 -0.058 0.000 1.433 204 I CB 0.914 38.834 38.000 -0.133 0.000 1.354 204 I HN 0.099 nan 8.210 nan 0.000 0.579 205 A N 8.883 131.705 122.820 0.003 0.000 2.981 205 A HA 0.382 4.701 4.320 -0.001 0.000 0.280 205 A C -0.354 177.247 177.584 0.028 0.000 1.797 205 A CA 0.061 52.109 52.037 0.018 0.000 1.456 205 A CB -0.816 18.195 19.000 0.018 0.000 1.057 205 A HN 0.669 nan 8.150 nan 0.000 0.602 206 L N 2.754 123.996 121.223 0.032 0.000 2.422 206 L HA 0.447 4.786 4.340 -0.001 0.000 0.264 206 L C -2.197 174.707 176.870 0.057 0.000 0.984 206 L CA -2.198 52.669 54.840 0.044 0.000 0.819 206 L CB 2.879 44.967 42.059 0.048 0.000 1.330 206 L HN 0.335 nan 8.230 nan 0.000 0.410 207 P HA 0.077 nan 4.420 nan 0.000 0.270 207 P C 0.058 177.405 177.300 0.078 0.000 1.227 207 P CA -0.299 62.830 63.100 0.049 0.000 0.788 207 P CB 0.830 32.551 31.700 0.036 0.000 0.926 208 K N 0.667 121.081 120.400 0.022 0.000 2.103 208 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 208 K C 1.968 178.630 176.600 0.104 0.000 1.048 208 K CA 1.837 58.107 56.287 -0.028 0.000 0.930 208 K CB -0.631 31.635 32.500 -0.391 0.000 0.716 208 K HN 0.471 nan 8.250 nan 0.000 0.444 209 A N 1.297 124.171 122.820 0.090 0.000 2.024 209 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 209 A C 1.640 179.380 177.584 0.260 0.000 1.164 209 A CA 1.347 53.477 52.037 0.155 0.000 0.643 209 A CB -0.210 18.861 19.000 0.118 0.000 0.806 209 A HN 0.369 nan 8.150 nan 0.000 0.451 210 Q N -1.142 118.809 119.800 0.252 0.000 2.247 210 Q HA 0.419 4.758 4.340 -0.001 0.000 0.204 210 Q C -0.693 175.529 176.000 0.371 0.000 0.872 210 Q CA -0.143 55.871 55.803 0.352 0.000 0.951 210 Q CB 0.422 29.254 28.738 0.157 0.000 1.099 210 Q HN 0.552 nan 8.270 nan 0.000 0.501 211 L N -0.527 120.891 121.223 0.324 0.000 2.323 211 L HA 0.531 4.870 4.340 -0.001 0.000 0.265 211 L C -0.328 176.683 176.870 0.236 0.000 1.012 211 L CA -0.855 54.140 54.840 0.258 0.000 0.820 211 L CB 2.274 44.469 42.059 0.226 0.000 1.334 211 L HN -0.226 nan 8.230 nan 0.000 0.427 212 S N 0.931 116.680 115.700 0.082 0.000 2.652 212 S HA 0.453 4.923 4.470 -0.001 0.000 0.252 212 S C -2.362 172.039 174.600 -0.332 0.000 1.219 212 S CA -1.056 57.111 58.200 -0.055 0.000 1.151 212 S CB 1.253 64.499 63.200 0.076 0.000 1.080 212 S HN 0.296 nan 8.310 nan 0.000 0.481 213 P HA 0.239 nan 4.420 nan 0.000 0.241 213 P C -0.192 176.538 177.300 -0.951 0.000 1.191 213 P CA 0.297 62.698 63.100 -1.164 0.000 0.771 213 P CB 0.251 30.599 31.700 -2.254 0.000 0.929 214 A N 0.110 122.575 122.820 -0.592 0.000 2.312 214 A HA 0.762 5.081 4.320 -0.001 0.000 0.326 214 A C -0.391 177.001 177.584 -0.320 0.000 1.172 214 A CA -0.462 51.436 52.037 -0.232 0.000 0.821 214 A CB 0.871 19.911 19.000 0.066 0.000 1.166 214 A HN 0.096 nan 8.150 nan 0.000 0.493 215 A N 1.173 123.855 122.820 -0.230 0.000 2.488 215 A HA 0.734 5.053 4.320 -0.001 0.000 0.298 215 A C -0.621 176.963 177.584 -0.001 0.000 1.044 215 A CA 0.015 51.934 52.037 -0.197 0.000 0.693 215 A CB 1.230 20.058 19.000 -0.287 0.000 1.272 215 A HN 2.318 nan 8.150 nan 0.000 0.402 216 V N -0.915 119.061 119.914 0.103 0.000 3.114 216 V HA 0.836 4.956 4.120 -0.001 0.000 0.308 216 V C -0.713 175.480 176.094 0.165 0.000 1.168 216 V CA -0.695 61.708 62.300 0.172 0.000 1.015 216 V CB 1.878 33.745 31.823 0.074 0.000 1.050 216 V HN 0.983 nan 8.190 nan 0.000 0.433 217 E N 2.703 122.930 120.200 0.044 0.000 2.165 217 E HA 0.445 4.795 4.350 -0.001 0.000 0.266 217 E C -0.990 175.576 176.600 -0.056 0.000 0.889 217 E CA -0.938 55.375 56.400 -0.146 0.000 0.756 217 E CB 1.581 31.136 29.700 -0.242 0.000 1.131 217 E HN 0.730 nan 8.360 nan 0.000 0.411 218 I N 4.149 124.675 120.570 -0.073 0.000 2.587 218 I HA 0.086 4.256 4.170 -0.001 0.000 0.284 218 I C 1.449 177.538 176.117 -0.047 0.000 1.134 218 I CA 1.247 62.539 61.300 -0.014 0.000 1.410 218 I CB -0.058 37.941 38.000 -0.001 0.000 1.392 218 I HN 1.014 nan 8.210 nan 0.000 0.545 219 G N 5.977 114.775 108.800 -0.004 0.000 2.232 219 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.226 219 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.226 219 G C 1.235 176.134 174.900 -0.002 0.000 0.996 219 G CA 0.426 45.520 45.100 -0.009 0.000 0.626 219 G HN 0.539 nan 8.290 nan 0.000 0.509 220 R N 0.546 121.045 120.500 -0.002 0.000 2.164 220 R HA 0.323 4.662 4.340 -0.001 0.000 0.198 220 R C 1.158 177.486 176.300 0.047 0.000 1.028 220 R CA 1.561 57.672 56.100 0.018 0.000 1.083 220 R CB -0.328 29.979 30.300 0.011 0.000 1.026 220 R HN 0.316 nan 8.270 nan 0.000 0.514 221 T N 1.207 115.798 114.554 0.061 0.000 2.913 221 T HA 0.232 4.582 4.350 -0.001 0.000 0.297 221 T C -0.039 174.708 174.700 0.079 0.000 1.029 221 T CA -0.021 62.132 62.100 0.087 0.000 1.104 221 T CB 1.222 70.161 68.868 0.117 0.000 0.964 221 T HN 0.399 nan 8.240 nan 0.000 0.532 222 S N 2.934 118.680 115.700 0.077 0.000 2.580 222 S HA 0.184 4.654 4.470 -0.001 0.000 0.274 222 S C 1.376 176.023 174.600 0.079 0.000 1.329 222 S CA -0.959 57.281 58.200 0.066 0.000 1.036 222 S CB 0.838 64.071 63.200 0.055 0.000 0.919 222 S HN 0.668 nan 8.310 nan 0.000 0.515 223 R N 1.484 122.025 120.500 0.068 0.000 2.152 223 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 223 R C 2.364 178.705 176.300 0.068 0.000 1.117 223 R CA 1.221 57.364 56.100 0.073 0.000 0.981 223 R CB -1.082 29.247 30.300 0.049 0.000 0.870 223 R HN 0.722 nan 8.270 nan 0.000 0.451 224 S N 0.456 116.189 115.700 0.055 0.000 2.368 224 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 224 S C 1.787 176.423 174.600 0.060 0.000 1.030 224 S CA 1.785 60.013 58.200 0.047 0.000 0.999 224 S CB -0.120 63.102 63.200 0.036 0.000 0.844 224 S HN 0.341 nan 8.310 nan 0.000 0.459 225 T N 1.384 115.983 114.554 0.076 0.000 2.896 225 T HA 0.042 4.391 4.350 -0.001 0.000 0.263 225 T C 1.837 176.618 174.700 0.135 0.000 1.050 225 T CA 1.117 63.273 62.100 0.094 0.000 1.140 225 T CB -0.297 68.627 68.868 0.094 0.000 0.877 225 T HN 0.243 nan 8.240 nan 0.000 0.457 226 V N 1.933 121.939 119.914 0.154 0.000 2.261 226 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 226 V C 2.928 179.154 176.094 0.221 0.000 1.047 226 V CA 1.901 64.341 62.300 0.233 0.000 1.015 226 V CB -1.236 30.734 31.823 0.244 0.000 0.642 226 V HN 0.519 nan 8.190 nan 0.000 0.446 227 A N -0.096 122.804 122.820 0.134 0.000 1.877 227 A HA -0.321 3.999 4.320 -0.001 0.000 0.216 227 A C 2.033 179.654 177.584 0.061 0.000 1.186 227 A CA 2.319 54.401 52.037 0.075 0.000 0.620 227 A CB -0.837 18.186 19.000 0.037 0.000 0.822 227 A HN 0.613 nan 8.150 nan 0.000 0.443 228 D N -0.274 120.164 120.400 0.064 0.000 2.116 228 D HA -0.147 4.492 4.640 -0.001 0.000 0.193 228 D C 1.798 178.130 176.300 0.054 0.000 0.998 228 D CA 1.514 55.535 54.000 0.036 0.000 0.836 228 D CB -0.189 40.629 40.800 0.030 0.000 0.951 228 D HN 0.425 nan 8.370 nan 0.000 0.449 229 L N -0.214 121.101 121.223 0.152 0.000 2.156 229 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 229 L C 2.525 179.598 176.870 0.338 0.000 1.095 229 L CA 0.887 55.894 54.840 0.278 0.000 0.770 229 L CB -0.401 41.890 42.059 0.387 0.000 0.914 229 L HN 0.061 nan 8.230 nan 0.000 0.439 230 A N 0.032 122.983 122.820 0.218 0.000 1.902 230 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 230 A C 2.435 180.007 177.584 -0.021 0.000 1.181 230 A CA 1.314 53.319 52.037 -0.052 0.000 0.623 230 A CB -0.385 18.496 19.000 -0.199 0.000 0.818 230 A HN 0.279 nan 8.150 nan 0.000 0.443 231 R N -1.079 119.419 120.500 -0.004 0.000 2.062 231 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 231 R C 2.521 178.803 176.300 -0.029 0.000 1.136 231 R CA 1.577 57.661 56.100 -0.026 0.000 0.948 231 R CB -0.308 29.972 30.300 -0.034 0.000 0.845 231 R HN 0.549 nan 8.270 nan 0.000 0.430 232 R N 0.303 120.752 120.500 -0.085 0.000 2.152 232 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 232 R C 1.735 177.993 176.300 -0.071 0.000 1.117 232 R CA 1.668 57.614 56.100 -0.256 0.000 0.981 232 R CB -0.075 29.838 30.300 -0.645 0.000 0.870 232 R HN 0.152 nan 8.270 nan 0.000 0.451 233 T N -0.268 114.428 114.554 0.236 0.000 2.701 233 T HA -0.121 4.229 4.350 -0.001 0.000 0.263 233 T C 1.674 176.592 174.700 0.363 0.000 1.040 233 T CA 1.415 63.830 62.100 0.525 0.000 1.147 233 T CB -0.228 68.894 68.868 0.424 0.000 0.865 233 T HN 0.098 nan 8.240 nan 0.000 0.426 234 V N 1.516 121.529 119.914 0.166 0.000 2.323 234 V HA -0.136 3.984 4.120 -0.001 0.000 0.244 234 V C 2.179 178.324 176.094 0.085 0.000 1.041 234 V CA 1.844 64.203 62.300 0.097 0.000 1.025 234 V CB -0.500 31.331 31.823 0.013 0.000 0.656 234 V HN 0.371 nan 8.190 nan 0.000 0.451 235 D N 0.237 120.669 120.400 0.054 0.000 2.126 235 D HA -0.202 4.438 4.640 -0.001 0.000 0.190 235 D C 1.954 178.289 176.300 0.058 0.000 1.001 235 D CA 1.917 55.933 54.000 0.027 0.000 0.841 235 D CB -0.204 40.584 40.800 -0.020 0.000 0.949 235 D HN 0.628 nan 8.370 nan 0.000 0.446 236 E N -0.407 119.870 120.200 0.128 0.000 2.445 236 E HA 0.260 4.609 4.350 -0.001 0.000 0.189 236 E C 0.716 177.374 176.600 0.097 0.000 1.069 236 E CA 0.181 56.692 56.400 0.185 0.000 0.871 236 E CB 0.317 30.235 29.700 0.363 0.000 0.991 236 E HN 0.257 nan 8.360 nan 0.000 0.481 237 G N 1.630 110.482 108.800 0.086 0.000 2.298 237 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.287 237 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.287 237 G C -0.549 174.267 174.900 -0.139 0.000 1.075 237 G CA 0.008 45.094 45.100 -0.023 0.000 0.960 237 G HN 0.245 nan 8.290 nan 0.000 0.502 238 Y N -0.919 119.486 120.300 0.174 0.000 2.387 238 Y HA 0.519 5.068 4.550 -0.001 0.000 0.330 238 Y C 1.554 177.546 175.900 0.155 0.000 1.133 238 Y CA 0.262 58.464 58.100 0.170 0.000 1.152 238 Y CB 2.045 40.624 38.460 0.199 0.000 1.215 238 Y HN 0.122 nan 8.280 nan 0.000 0.466 239 G N 1.108 110.083 108.800 0.290 0.000 3.233 239 G HA2 0.353 4.312 3.960 -0.001 0.000 0.234 239 G HA3 0.353 4.312 3.960 -0.001 0.000 0.234 239 G C -0.676 174.366 174.900 0.238 0.000 1.137 239 G CA 0.082 45.324 45.100 0.237 0.000 0.763 239 G HN 0.339 nan 8.290 nan 0.000 0.549 240 V N -0.291 119.772 119.914 0.248 0.000 2.925 240 V HA 0.541 4.660 4.120 -0.001 0.000 0.311 240 V C -1.646 174.561 176.094 0.189 0.000 1.104 240 V CA -1.150 61.250 62.300 0.166 0.000 0.954 240 V CB 2.171 34.095 31.823 0.169 0.000 1.022 240 V HN 0.162 nan 8.190 nan 0.000 0.427 241 Y N 4.125 124.386 120.300 -0.064 0.000 2.322 241 Y HA 0.576 5.125 4.550 -0.001 0.000 0.324 241 Y C -0.914 174.842 175.900 -0.239 0.000 1.027 241 Y CA -0.757 57.264 58.100 -0.132 0.000 1.179 241 Y CB 1.448 39.806 38.460 -0.169 0.000 1.136 241 Y HN 0.590 nan 8.280 nan 0.000 0.449 242 L N 6.207 127.090 121.223 -0.566 0.000 2.305 242 L HA 0.558 4.897 4.340 -0.001 0.000 0.281 242 L C -0.771 175.802 176.870 -0.494 0.000 1.085 242 L CA 0.532 55.034 54.840 -0.564 0.000 0.813 242 L CB 1.152 42.904 42.059 -0.512 0.000 1.157 242 L HN 0.801 nan 8.230 nan 0.000 0.436 243 T N 5.105 119.494 114.554 -0.274 0.000 2.912 243 T HA 0.490 4.839 4.350 -0.001 0.000 0.299 243 T C -1.559 173.180 174.700 0.066 0.000 1.052 243 T CA -0.296 61.745 62.100 -0.098 0.000 0.996 243 T CB 1.103 69.933 68.868 -0.062 0.000 1.070 243 T HN 0.534 nan 8.240 nan 0.000 0.465 244 Y N 3.617 123.839 120.300 -0.129 0.000 2.512 244 Y HA 0.535 5.084 4.550 -0.001 0.000 0.348 244 Y C 0.525 176.243 175.900 -0.303 0.000 0.990 244 Y CA -0.661 57.307 58.100 -0.220 0.000 1.033 244 Y CB 1.433 39.655 38.460 -0.397 0.000 1.259 244 Y HN 0.924 nan 8.280 nan 0.000 0.461 245 N N 2.857 120.942 118.700 -1.025 0.000 2.869 245 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 245 N C -1.170 174.066 175.510 -0.457 0.000 1.104 245 N CA 0.332 52.780 53.050 -1.003 0.000 0.760 245 N CB -0.603 37.136 38.487 -1.247 0.000 1.108 245 N HN 0.644 nan 8.380 nan 0.000 0.555 246 L N 1.518 122.548 121.223 -0.321 0.000 2.514 246 L HA 0.132 4.472 4.340 -0.001 0.000 0.280 246 L C 0.615 177.396 176.870 -0.148 0.000 1.223 246 L CA 0.674 55.397 54.840 -0.195 0.000 0.864 246 L CB 0.608 42.526 42.059 -0.235 0.000 1.118 246 L HN 0.226 nan 8.230 nan 0.000 0.494 247 D N 2.433 122.789 120.400 -0.073 0.000 2.636 247 D HA 0.421 5.060 4.640 -0.001 0.000 0.236 247 D C 0.673 176.985 176.300 0.019 0.000 1.176 247 D CA 0.108 54.082 54.000 -0.044 0.000 1.081 247 D CB 0.256 41.025 40.800 -0.053 0.000 1.213 247 D HN 0.476 nan 8.370 nan 0.000 0.633 248 G N -1.593 107.217 108.800 0.016 0.000 3.088 248 G HA2 0.401 4.360 3.960 -0.001 0.000 0.217 248 G HA3 0.401 4.360 3.960 -0.001 0.000 0.217 248 G C 0.720 175.648 174.900 0.047 0.000 1.159 248 G CA 0.108 45.228 45.100 0.033 0.000 0.760 248 G HN 0.585 nan 8.290 nan 0.000 0.550 249 G N -0.403 108.429 108.800 0.053 0.000 2.588 249 G HA2 0.322 4.282 3.960 -0.001 0.000 0.281 249 G HA3 0.322 4.282 3.960 -0.001 0.000 0.281 249 G C -0.697 174.267 174.900 0.107 0.000 1.236 249 G CA -0.463 44.672 45.100 0.058 0.000 0.969 249 G HN 0.025 nan 8.290 nan 0.000 0.504 250 D N 0.083 120.537 120.400 0.090 0.000 2.367 250 D HA 0.081 4.720 4.640 -0.001 0.000 0.255 250 D C 0.631 177.021 176.300 0.150 0.000 1.300 250 D CA -0.216 53.857 54.000 0.122 0.000 0.959 250 D CB 0.369 41.212 40.800 0.072 0.000 1.064 250 D HN 0.089 nan 8.370 nan 0.000 0.509 251 R N 1.973 122.625 120.500 0.253 0.000 2.427 251 R HA 0.068 4.408 4.340 -0.001 0.000 0.262 251 R C 1.608 177.974 176.300 0.109 0.000 0.943 251 R CA -0.073 56.105 56.100 0.131 0.000 1.081 251 R CB -0.464 29.856 30.300 0.034 0.000 1.166 251 R HN 0.356 nan 8.270 nan 0.000 0.534 252 T N 1.052 115.771 114.554 0.275 0.000 2.714 252 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 252 T C 1.807 176.532 174.700 0.043 0.000 1.036 252 T CA 2.016 64.251 62.100 0.225 0.000 1.148 252 T CB -0.019 68.965 68.868 0.192 0.000 0.856 252 T HN 0.354 nan 8.240 nan 0.000 0.462 253 A N 1.324 124.162 122.820 0.031 0.000 2.067 253 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 253 A C 2.047 179.621 177.584 -0.016 0.000 1.156 253 A CA 1.131 53.167 52.037 -0.001 0.000 0.683 253 A CB -0.206 18.802 19.000 0.014 0.000 0.808 253 A HN 0.434 nan 8.150 nan 0.000 0.455 254 D N -0.357 120.041 120.400 -0.003 0.000 2.213 254 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 254 D C 1.944 178.252 176.300 0.012 0.000 0.961 254 D CA 0.984 55.004 54.000 0.034 0.000 0.853 254 D CB 0.029 40.865 40.800 0.061 0.000 0.967 254 D HN 0.253 nan 8.370 nan 0.000 0.496 255 V N 1.175 121.004 119.914 -0.141 0.000 2.323 255 V HA -0.171 3.949 4.120 -0.001 0.000 0.244 255 V C 2.512 178.138 176.094 -0.780 0.000 1.041 255 V CA 1.420 63.440 62.300 -0.466 0.000 1.025 255 V CB -0.386 31.134 31.823 -0.505 0.000 0.656 255 V HN 0.107 nan 8.190 nan 0.000 0.451 256 S N 0.415 115.883 115.700 -0.386 0.000 2.399 256 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 256 S C 2.188 176.627 174.600 -0.269 0.000 1.022 256 S CA 1.205 59.218 58.200 -0.311 0.000 0.983 256 S CB -0.484 62.628 63.200 -0.147 0.000 0.803 256 S HN 0.634 nan 8.310 nan 0.000 0.480 257 A N 1.052 123.771 122.820 -0.169 0.000 2.084 257 A HA -0.103 4.216 4.320 -0.001 0.000 0.221 257 A C 1.791 179.361 177.584 -0.023 0.000 1.161 257 A CA 1.741 53.747 52.037 -0.052 0.000 0.653 257 A CB -0.661 18.362 19.000 0.038 0.000 0.802 257 A HN 0.724 nan 8.150 nan 0.000 0.457 258 F N -1.519 118.373 119.950 -0.097 0.000 2.592 258 F HA 0.123 4.650 4.527 -0.001 0.000 0.280 258 F C 2.092 177.705 175.800 -0.311 0.000 1.083 258 F CA 1.066 58.927 58.000 -0.232 0.000 1.365 258 F CB -0.868 37.966 39.000 -0.278 0.000 1.100 258 F HN 0.074 nan 8.300 nan 0.000 0.633 259 T N -0.237 113.853 114.554 -0.774 0.000 2.788 259 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 259 T C 2.118 176.722 174.700 -0.161 0.000 1.044 259 T CA 1.512 63.410 62.100 -0.338 0.000 1.139 259 T CB -0.742 67.949 68.868 -0.294 0.000 0.867 259 T HN 0.499 nan 8.240 nan 0.000 0.454 260 R N 1.271 121.663 120.500 -0.179 0.000 2.120 260 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 260 R C 1.925 178.167 176.300 -0.096 0.000 1.123 260 R CA 1.584 57.624 56.100 -0.100 0.000 0.975 260 R CB -0.181 30.064 30.300 -0.091 0.000 0.866 260 R HN 0.407 nan 8.270 nan 0.000 0.446 261 E N 0.668 120.786 120.200 -0.136 0.000 2.140 261 E HA -0.022 4.327 4.350 -0.001 0.000 0.191 261 E C 2.184 178.664 176.600 -0.200 0.000 0.973 261 E CA 0.591 56.913 56.400 -0.130 0.000 0.829 261 E CB -0.050 29.586 29.700 -0.106 0.000 0.781 261 E HN 0.391 nan 8.360 nan 0.000 0.466 262 L N -0.493 120.504 121.223 -0.376 0.000 2.131 262 L HA -0.057 4.283 4.340 -0.001 0.000 0.206 262 L C 1.215 177.745 176.870 -0.568 0.000 1.087 262 L CA 1.017 55.481 54.840 -0.626 0.000 0.767 262 L CB -0.107 41.259 42.059 -1.154 0.000 0.917 262 L HN 0.129 nan 8.230 nan 0.000 0.441 263 Y N -1.327 118.951 120.300 -0.037 0.000 2.675 263 Y HA 0.409 4.959 4.550 -0.001 0.000 0.248 263 Y C 1.549 177.426 175.900 -0.038 0.000 1.161 263 Y CA -0.264 57.818 58.100 -0.031 0.000 1.203 263 Y CB -0.020 38.418 38.460 -0.037 0.000 1.262 263 Y HN 0.115 nan 8.280 nan 0.000 0.544 264 G N 0.873 109.700 108.800 0.046 0.000 2.212 264 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.267 264 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.267 264 G C 0.233 175.145 174.900 0.020 0.000 1.002 264 G CA 0.869 45.981 45.100 0.020 0.000 0.729 264 G HN 0.447 nan 8.290 nan 0.000 0.517 265 S N -0.192 115.526 115.700 0.030 0.000 2.568 265 S HA 0.598 5.068 4.470 -0.001 0.000 0.293 265 S C 0.133 174.713 174.600 -0.034 0.000 1.089 265 S CA -0.049 58.153 58.200 0.004 0.000 0.945 265 S CB 1.180 64.388 63.200 0.013 0.000 1.077 265 S HN 0.546 nan 8.310 nan 0.000 0.485 266 E N 2.305 122.481 120.200 -0.040 0.000 2.373 266 E HA 0.555 4.904 4.350 -0.001 0.000 0.263 266 E C -0.228 176.336 176.600 -0.062 0.000 1.073 266 E CA -0.653 55.714 56.400 -0.056 0.000 0.894 266 E CB 0.993 30.672 29.700 -0.036 0.000 1.008 266 E HN 0.543 nan 8.360 nan 0.000 0.420 267 A N 1.969 124.743 122.820 -0.076 0.000 2.295 267 A HA 0.536 4.855 4.320 -0.001 0.000 0.318 267 A C -0.656 176.942 177.584 0.023 0.000 1.134 267 A CA -0.786 51.225 52.037 -0.044 0.000 0.827 267 A CB 1.632 20.576 19.000 -0.093 0.000 1.136 267 A HN 0.444 nan 8.150 nan 0.000 0.493 268 V N 1.826 121.768 119.914 0.047 0.000 2.823 268 V HA 0.741 4.861 4.120 -0.001 0.000 0.312 268 V C -0.244 175.836 176.094 -0.024 0.000 1.072 268 V CA -0.752 61.559 62.300 0.018 0.000 0.937 268 V CB 1.839 33.655 31.823 -0.013 0.000 1.013 268 V HN 1.107 nan 8.190 nan 0.000 0.430 269 R N 1.933 122.371 120.500 -0.104 0.000 2.902 269 R HA 0.773 5.113 4.340 -0.001 0.000 0.258 269 R C -0.308 175.878 176.300 -0.190 0.000 1.071 269 R CA -0.053 55.863 56.100 -0.307 0.000 1.024 269 R CB 2.182 32.267 30.300 -0.359 0.000 1.184 269 R HN 0.907 nan 8.270 nan 0.000 0.492 270 T N 0.000 114.428 114.554 -0.210 0.000 3.816 270 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 270 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 270 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658