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 2b0u_1_C DATA FIRST_RESID 1 DATA SEQUENCE GNcWLRQAKN GRcQVLYKTE LSKEEccSTG RLSTSWTEED VNDNTLFKWM DATA SEQUENCE IFNGGAPNcI PcKETcENVD cGPGKKcRMN KKNKPRcVcA PDcSNITXKG DATA SEQUENCE PVcGLDGKTY RNEcALLKAR cKEQPELEVQ YQGRcKKTcR DVFcPGSSTc DATA SEQUENCE VVDQTNNAYc VTcNRIcPEP ASSEQYLcGN DGVTYSSAcH LRKATcLLGR DATA SEQUENCE SIGLAYEGKc IKAKScEDIQ cTGGKKcLWD FKVGRGRcSL cDELcPDSKS DATA SEQUENCE DEPVcASDNA TYASEcAMKE AAcSSGVLLE VKHSGScN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.155 45.100 0.091 0.000 0.502 2 N N -0.809 117.835 118.700 -0.093 0.000 2.324 2 N HA 0.498 5.238 4.740 0.000 0.000 0.285 2 N C -1.637 173.715 175.510 -0.263 0.000 1.076 2 N CA -0.228 52.702 53.050 -0.200 0.000 0.864 2 N CB 1.983 40.326 38.487 -0.239 0.000 1.632 2 N HN 0.732 nan 8.380 nan 0.000 0.478 3 c N 1.614 120.063 118.600 -0.251 0.000 2.493 3 c HA 0.807 5.378 4.570 0.000 0.000 0.326 3 c C -1.177 172.744 174.090 -0.283 0.000 1.200 3 c CA -0.432 55.886 56.329 -0.019 0.000 1.739 3 c CB 0.026 42.633 42.510 0.161 0.000 2.300 3 c HN 0.803 nan 8.230 nan 0.000 0.500 4 W N 2.582 124.023 121.300 0.234 0.000 2.929 4 W HA 0.629 5.289 4.660 0.000 0.000 0.345 4 W C 0.864 177.598 176.519 0.358 0.000 1.151 4 W CA -0.270 57.252 57.345 0.294 0.000 1.111 4 W CB 0.881 30.431 29.460 0.149 0.000 1.449 4 W HN 0.749 nan 8.180 nan 0.000 0.572 5 L N 0.513 122.183 121.223 0.744 0.000 2.130 5 L HA 0.645 4.986 4.340 0.000 0.000 0.200 5 L C 1.235 178.299 176.870 0.324 0.000 1.075 5 L CA 2.047 57.259 54.840 0.621 0.000 0.768 5 L CB -1.668 40.734 42.059 0.572 0.000 0.933 5 L HN 0.624 nan 8.230 nan 0.000 0.451 6 R N -1.155 119.502 120.500 0.260 0.000 2.869 6 R HA 0.772 5.112 4.340 0.000 0.000 0.263 6 R C -0.767 175.574 176.300 0.068 0.000 1.066 6 R CA -0.297 55.888 56.100 0.140 0.000 0.960 6 R CB 0.292 30.655 30.300 0.105 0.000 1.221 6 R HN 0.614 nan 8.270 nan 0.000 0.474 7 Q N 0.618 120.434 119.800 0.027 0.000 2.357 7 Q HA 0.604 4.944 4.340 0.000 0.000 0.266 7 Q C -0.507 175.475 176.000 -0.030 0.000 1.021 7 Q CA -0.573 55.215 55.803 -0.025 0.000 0.784 7 Q CB 1.906 30.633 28.738 -0.018 0.000 1.243 7 Q HN 0.954 nan 8.270 nan 0.000 0.465 8 A N 2.290 125.075 122.820 -0.058 0.000 2.310 8 A HA 0.399 4.719 4.320 0.000 0.000 0.260 8 A C 1.398 178.951 177.584 -0.050 0.000 1.112 8 A CA 0.523 52.531 52.037 -0.049 0.000 0.804 8 A CB 0.097 19.057 19.000 -0.066 0.000 1.081 8 A HN 0.865 nan 8.150 nan 0.000 0.499 9 K N 0.625 121.001 120.400 -0.040 0.000 2.032 9 K HA -0.287 4.033 4.320 0.000 0.000 0.218 9 K C 1.449 178.018 176.600 -0.050 0.000 1.054 9 K CA 2.639 58.904 56.287 -0.037 0.000 0.941 9 K CB -1.690 30.792 32.500 -0.031 0.000 0.720 9 K HN 0.819 nan 8.250 nan 0.000 0.449 10 N N -0.408 118.254 118.700 -0.064 0.000 2.187 10 N HA -0.152 4.588 4.740 0.000 0.000 0.194 10 N C 1.575 177.031 175.510 -0.090 0.000 1.002 10 N CA 2.131 55.132 53.050 -0.081 0.000 0.882 10 N CB -0.367 38.057 38.487 -0.105 0.000 1.003 10 N HN 1.097 nan 8.380 nan 0.000 0.443 11 G N -0.170 108.575 108.800 -0.091 0.000 2.148 11 G HA2 -0.244 3.716 3.960 0.000 0.000 0.203 11 G HA3 -0.244 3.716 3.960 0.000 0.000 0.203 11 G C 0.013 174.832 174.900 -0.134 0.000 0.993 11 G CA -0.175 44.871 45.100 -0.089 0.000 0.661 11 G HN 0.348 nan 8.290 nan 0.000 0.518 12 R N -0.893 119.506 120.500 -0.169 0.000 2.573 12 R HA 0.617 4.957 4.340 0.000 0.000 0.272 12 R C 0.170 176.286 176.300 -0.308 0.000 1.009 12 R CA -0.362 55.580 56.100 -0.264 0.000 1.059 12 R CB 1.098 31.220 30.300 -0.296 0.000 1.112 12 R HN 0.199 nan 8.270 nan 0.000 0.517 13 c N 2.550 120.835 118.600 -0.527 0.000 2.442 13 c HA 0.223 4.794 4.570 0.000 0.000 0.362 13 c C 0.085 173.619 174.090 -0.928 0.000 1.242 13 c CA -0.228 55.628 56.329 -0.789 0.000 1.741 13 c CB -0.575 41.069 42.510 -1.443 0.000 2.378 13 c HN 0.641 nan 8.230 nan 0.000 0.549 14 Q N 1.403 121.016 119.800 -0.312 0.000 2.445 14 Q HA 0.625 4.965 4.340 0.000 0.000 0.281 14 Q C -0.165 176.100 176.000 0.442 0.000 1.101 14 Q CA -0.738 55.056 55.803 -0.015 0.000 0.833 14 Q CB 1.955 30.698 28.738 0.009 0.000 1.416 14 Q HN 0.511 nan 8.270 nan 0.000 0.451 15 V N -0.693 119.488 119.914 0.444 0.000 6.246 15 V HA -0.220 3.900 4.120 0.000 0.000 0.339 15 V C -0.182 175.999 176.094 0.144 0.000 0.439 15 V CA 0.197 62.655 62.300 0.264 0.000 0.689 15 V CB -2.345 29.581 31.823 0.172 0.000 0.303 15 V HN 0.741 nan 8.190 nan 0.000 1.224 16 L N 0.299 121.554 121.223 0.053 0.000 2.615 16 L HA 0.197 4.537 4.340 0.000 0.000 0.284 16 L C 0.938 177.554 176.870 -0.424 0.000 1.237 16 L CA 1.124 55.618 54.840 -0.577 0.000 0.905 16 L CB 0.224 41.790 42.059 -0.823 0.000 1.149 16 L HN 0.295 nan 8.230 nan 0.000 0.499 17 Y N 3.999 124.126 120.300 -0.289 0.000 2.447 17 Y HA 0.393 4.943 4.550 0.000 0.000 0.286 17 Y C 1.390 177.207 175.900 -0.138 0.000 1.153 17 Y CA 0.997 59.010 58.100 -0.145 0.000 1.241 17 Y CB -0.623 37.791 38.460 -0.078 0.000 1.284 17 Y HN 0.579 nan 8.280 nan 0.000 0.520 18 K N 0.112 120.534 120.400 0.036 0.000 2.313 18 K HA 0.854 5.174 4.320 0.000 0.000 0.235 18 K C -0.594 175.971 176.600 -0.057 0.000 1.035 18 K CA -0.518 55.768 56.287 -0.000 0.000 0.868 18 K CB 0.707 33.230 32.500 0.039 0.000 1.232 18 K HN 0.010 nan 8.250 nan 0.000 0.459 19 T N 1.266 115.807 114.554 -0.021 0.000 2.903 19 T HA 0.442 4.792 4.350 0.000 0.000 0.299 19 T C -0.751 173.961 174.700 0.020 0.000 1.093 19 T CA -0.171 61.917 62.100 -0.020 0.000 1.002 19 T CB 1.199 70.048 68.868 -0.031 0.000 1.127 19 T HN 0.803 nan 8.240 nan 0.000 0.488 20 E N -0.095 120.124 120.200 0.032 0.000 2.440 20 E HA -0.231 4.119 4.350 0.000 0.000 0.246 20 E C -0.335 176.315 176.600 0.083 0.000 1.165 20 E CA 0.131 56.563 56.400 0.054 0.000 0.726 20 E CB -1.439 28.280 29.700 0.032 0.000 1.271 20 E HN 0.369 nan 8.360 nan 0.000 0.397 21 L N -0.948 120.352 121.223 0.128 0.000 2.376 21 L HA 0.649 4.989 4.340 0.000 0.000 0.267 21 L C -0.100 176.928 176.870 0.264 0.000 1.035 21 L CA -0.254 54.684 54.840 0.163 0.000 0.800 21 L CB 2.053 44.209 42.059 0.162 0.000 1.290 21 L HN 0.005 nan 8.230 nan 0.000 0.462 22 S N 0.016 115.796 115.700 0.133 0.000 2.532 22 S HA 0.335 4.805 4.470 0.000 0.000 0.301 22 S C 0.715 175.042 174.600 -0.456 0.000 1.083 22 S CA -0.430 57.739 58.200 -0.052 0.000 1.025 22 S CB 1.314 64.456 63.200 -0.095 0.000 1.056 22 S HN 0.822 nan 8.310 nan 0.000 0.494 23 K N 2.174 121.809 120.400 -1.274 0.000 2.013 23 K HA -0.248 4.072 4.320 0.000 0.000 0.225 23 K C 2.139 178.365 176.600 -0.624 0.000 1.056 23 K CA 2.732 58.069 56.287 -1.584 0.000 0.971 23 K CB -0.880 30.767 32.500 -1.421 0.000 0.731 23 K HN 0.805 nan 8.250 nan 0.000 0.450 24 E N 1.160 121.114 120.200 -0.410 0.000 2.097 24 E HA -0.276 4.074 4.350 0.000 0.000 0.196 24 E C 1.770 178.276 176.600 -0.158 0.000 1.000 24 E CA 2.014 58.280 56.400 -0.222 0.000 0.804 24 E CB -0.833 28.766 29.700 -0.167 0.000 0.740 24 E HN 0.717 nan 8.360 nan 0.000 0.454 25 E N -0.755 119.355 120.200 -0.149 0.000 2.130 25 E HA -0.175 4.175 4.350 0.000 0.000 0.196 25 E C 2.346 178.906 176.600 -0.067 0.000 0.998 25 E CA 1.371 57.720 56.400 -0.084 0.000 0.806 25 E CB -0.483 29.184 29.700 -0.054 0.000 0.738 25 E HN 0.703 nan 8.360 nan 0.000 0.459 26 c N -0.012 118.542 118.600 -0.077 0.000 2.522 26 c HA 0.003 4.574 4.570 0.000 0.000 0.280 26 c C 2.529 176.595 174.090 -0.040 0.000 1.303 26 c CA 0.231 56.546 56.329 -0.024 0.000 1.709 26 c CB -0.727 41.834 42.510 0.085 0.000 2.071 26 c HN 0.501 nan 8.230 nan 0.000 0.492 27 c N 2.373 120.929 118.600 -0.073 0.000 2.546 27 c HA 0.080 4.651 4.570 0.000 0.000 0.275 27 c C 2.810 176.868 174.090 -0.054 0.000 1.393 27 c CA 1.018 57.316 56.329 -0.053 0.000 1.703 27 c CB -2.207 40.261 42.510 -0.070 0.000 1.710 27 c HN 0.882 nan 8.230 nan 0.000 0.581 28 S N 0.983 116.648 115.700 -0.059 0.000 2.345 28 S HA -0.100 4.370 4.470 0.000 0.000 0.219 28 S C 1.074 175.648 174.600 -0.042 0.000 1.031 28 S CA 1.342 59.512 58.200 -0.050 0.000 0.984 28 S CB -1.224 61.947 63.200 -0.049 0.000 0.874 28 S HN 0.673 nan 8.310 nan 0.000 0.451 29 T N 0.908 115.433 114.554 -0.049 0.000 2.829 29 T HA 0.415 4.765 4.350 0.000 0.000 0.293 29 T C 0.724 175.401 174.700 -0.038 0.000 0.970 29 T CA -0.108 61.963 62.100 -0.049 0.000 1.168 29 T CB 0.645 69.469 68.868 -0.073 0.000 0.911 29 T HN 0.424 nan 8.240 nan 0.000 0.535 30 G N 2.458 111.241 108.800 -0.028 0.000 3.180 30 G HA2 0.441 4.401 3.960 0.000 0.000 0.252 30 G HA3 0.441 4.401 3.960 0.000 0.000 0.252 30 G C 0.583 175.474 174.900 -0.015 0.000 0.871 30 G CA -0.627 44.461 45.100 -0.019 0.000 1.979 30 G HN 1.163 nan 8.290 nan 0.000 0.624 31 R N 0.942 121.430 120.500 -0.019 0.000 2.265 31 R HA 0.559 4.899 4.340 0.000 0.000 0.319 31 R C 1.206 177.509 176.300 0.005 0.000 1.006 31 R CA -0.425 55.668 56.100 -0.011 0.000 0.880 31 R CB 0.634 30.917 30.300 -0.028 0.000 1.077 31 R HN 0.392 nan 8.270 nan 0.000 0.454 32 L N 2.218 123.448 121.223 0.012 0.000 1.987 32 L HA -0.224 4.116 4.340 0.000 0.000 0.230 32 L C 1.891 178.778 176.870 0.028 0.000 1.089 32 L CA 3.281 58.131 54.840 0.018 0.000 0.802 32 L CB -0.447 41.623 42.059 0.019 0.000 0.905 32 L HN 0.651 nan 8.230 nan 0.000 0.441 33 S N -1.327 114.397 115.700 0.039 0.000 2.575 33 S HA 0.102 4.572 4.470 0.000 0.000 0.215 33 S C 0.520 175.168 174.600 0.079 0.000 0.966 33 S CA 0.205 58.438 58.200 0.054 0.000 0.911 33 S CB -0.549 62.684 63.200 0.055 0.000 0.780 33 S HN 0.578 nan 8.310 nan 0.000 0.514 34 T N 3.107 117.705 114.554 0.073 0.000 2.867 34 T HA 0.209 4.559 4.350 0.000 0.000 0.297 34 T C 0.242 175.027 174.700 0.142 0.000 0.989 34 T CA 0.329 62.488 62.100 0.100 0.000 1.159 34 T CB 0.534 69.414 68.868 0.021 0.000 0.928 34 T HN 0.064 nan 8.240 nan 0.000 0.538 35 S N 1.386 117.223 115.700 0.228 0.000 2.638 35 S HA 0.626 5.096 4.470 0.000 0.000 0.302 35 S C -1.292 173.570 174.600 0.437 0.000 1.096 35 S CA -0.936 57.423 58.200 0.264 0.000 0.953 35 S CB 1.450 64.753 63.200 0.172 0.000 1.107 35 S HN 0.757 nan 8.310 nan 0.000 0.503 36 W N 1.286 122.706 121.300 0.199 0.000 2.666 36 W HA 0.629 5.289 4.660 0.000 0.000 0.334 36 W C -0.590 176.084 176.519 0.258 0.000 1.051 36 W CA -0.139 57.350 57.345 0.240 0.000 1.224 36 W CB 1.498 31.034 29.460 0.127 0.000 1.405 36 W HN 0.455 nan 8.180 nan 0.000 0.513 37 T N 3.618 117.923 114.554 -0.416 0.000 2.885 37 T HA 0.417 4.767 4.350 0.000 0.000 0.285 37 T C 0.888 174.804 174.700 -1.307 0.000 1.019 37 T CA 0.304 62.133 62.100 -0.453 0.000 1.010 37 T CB 1.754 70.742 68.868 0.200 0.000 1.022 37 T HN 0.586 nan 8.240 nan 0.000 0.466 38 E N 1.961 121.654 120.200 -0.846 0.000 2.057 38 E HA 0.091 4.442 4.350 0.000 0.000 0.190 38 E C 0.812 177.260 176.600 -0.254 0.000 0.969 38 E CA 0.688 56.670 56.400 -0.696 0.000 0.812 38 E CB -0.292 29.277 29.700 -0.219 0.000 0.777 38 E HN 0.782 nan 8.360 nan 0.000 0.455 39 E N 0.902 121.057 120.200 -0.075 0.000 2.354 39 E HA 0.155 4.505 4.350 0.000 0.000 0.269 39 E C -1.154 175.492 176.600 0.078 0.000 1.036 39 E CA -0.435 55.997 56.400 0.054 0.000 0.876 39 E CB 0.684 30.475 29.700 0.150 0.000 1.009 39 E HN 0.206 nan 8.360 nan 0.000 0.416 40 D N 3.778 124.213 120.400 0.058 0.000 2.427 40 D HA 0.246 4.886 4.640 0.000 0.000 0.226 40 D C -0.806 175.499 176.300 0.009 0.000 1.076 40 D CA -0.225 53.797 54.000 0.037 0.000 0.849 40 D CB 1.463 42.280 40.800 0.029 0.000 1.052 40 D HN 0.129 nan 8.370 nan 0.000 0.515 41 V N 2.087 121.986 119.914 -0.025 0.000 3.019 41 V HA 0.304 4.424 4.120 0.000 0.000 0.317 41 V C 0.561 176.580 176.094 -0.126 0.000 1.094 41 V CA -1.122 61.105 62.300 -0.122 0.000 1.000 41 V CB 2.127 33.752 31.823 -0.330 0.000 1.060 41 V HN 0.399 nan 8.190 nan 0.000 0.443 42 N N 1.603 120.215 118.700 -0.148 0.000 2.454 42 N HA -0.011 4.729 4.740 0.000 0.000 0.254 42 N C 0.764 176.186 175.510 -0.147 0.000 1.228 42 N CA 0.201 53.178 53.050 -0.121 0.000 0.900 42 N CB 0.806 39.224 38.487 -0.115 0.000 1.089 42 N HN 0.639 nan 8.380 nan 0.000 0.449 43 D N 2.248 122.589 120.400 -0.098 0.000 2.158 43 D HA -0.190 4.450 4.640 0.000 0.000 0.197 43 D C 1.007 177.262 176.300 -0.075 0.000 0.995 43 D CA 1.078 55.034 54.000 -0.074 0.000 0.846 43 D CB -0.016 40.749 40.800 -0.058 0.000 0.941 43 D HN 0.566 nan 8.370 nan 0.000 0.456 44 N N 0.388 119.031 118.700 -0.094 0.000 2.061 44 N HA -0.122 4.618 4.740 0.000 0.000 0.193 44 N C 1.840 177.291 175.510 -0.100 0.000 1.030 44 N CA 1.229 54.240 53.050 -0.066 0.000 0.856 44 N CB -0.660 37.781 38.487 -0.077 0.000 1.023 44 N HN 0.177 nan 8.380 nan 0.000 0.424 45 T N 2.425 116.821 114.554 -0.264 0.000 2.684 45 T HA -0.073 4.277 4.350 0.000 0.000 0.267 45 T C 2.134 176.440 174.700 -0.656 0.000 1.036 45 T CA 0.780 62.551 62.100 -0.548 0.000 1.148 45 T CB -0.331 68.080 68.868 -0.761 0.000 0.863 45 T HN 0.171 nan 8.240 nan 0.000 0.436 46 L N -0.187 120.792 121.223 -0.407 0.000 2.021 46 L HA -0.150 4.190 4.340 0.000 0.000 0.215 46 L C 2.281 179.228 176.870 0.129 0.000 1.074 46 L CA 1.608 56.445 54.840 -0.004 0.000 0.760 46 L CB -0.709 41.446 42.059 0.160 0.000 0.889 46 L HN 0.199 nan 8.230 nan 0.000 0.433 47 F N 1.114 121.009 119.950 -0.091 0.000 2.026 47 F HA -0.258 4.269 4.527 0.000 0.000 0.296 47 F C 2.567 178.275 175.800 -0.153 0.000 1.133 47 F CA 1.767 59.716 58.000 -0.085 0.000 1.188 47 F CB -0.341 38.592 39.000 -0.111 0.000 0.968 47 F HN -0.128 nan 8.300 nan 0.000 0.476 48 K N -0.972 119.238 120.400 -0.318 0.000 2.074 48 K HA -0.265 4.055 4.320 0.000 0.000 0.209 48 K C 1.942 178.199 176.600 -0.571 0.000 1.048 48 K CA 1.761 57.602 56.287 -0.744 0.000 0.926 48 K CB -0.660 31.357 32.500 -0.806 0.000 0.713 48 K HN 0.333 nan 8.250 nan 0.000 0.444 49 W N 0.719 121.802 121.300 -0.362 0.000 2.359 49 W HA -0.097 4.564 4.660 0.000 0.000 0.275 49 W C 1.623 178.019 176.519 -0.204 0.000 1.217 49 W CA 0.952 58.178 57.345 -0.198 0.000 1.196 49 W CB -0.356 29.040 29.460 -0.106 0.000 1.129 49 W HN 0.142 nan 8.180 nan 0.000 0.566 50 M N -1.540 118.013 119.600 -0.079 0.000 2.428 50 M HA -0.015 4.465 4.480 0.000 0.000 0.239 50 M C 1.419 177.603 176.300 -0.193 0.000 1.121 50 M CA 0.235 55.457 55.300 -0.130 0.000 1.019 50 M CB 0.204 32.734 32.600 -0.117 0.000 1.485 50 M HN -0.248 nan 8.290 nan 0.000 0.484 51 I N -0.576 119.830 120.570 -0.273 0.000 2.681 51 I HA 0.006 4.176 4.170 0.000 0.000 0.247 51 I C 2.047 178.242 176.117 0.131 0.000 1.091 51 I CA 1.381 62.591 61.300 -0.150 0.000 1.442 51 I CB -0.984 36.868 38.000 -0.246 0.000 1.219 51 I HN 0.220 nan 8.210 nan 0.000 0.451 52 F N 1.649 121.574 119.950 -0.040 0.000 2.009 52 F HA -0.159 4.368 4.527 0.000 0.000 0.293 52 F C 1.990 177.776 175.800 -0.023 0.000 1.156 52 F CA 0.714 58.711 58.000 -0.005 0.000 1.168 52 F CB -0.588 38.444 39.000 0.054 0.000 0.981 52 F HN 0.118 nan 8.300 nan 0.000 0.475 53 N N 0.392 119.221 118.700 0.215 0.000 2.521 53 N HA 0.019 4.759 4.740 0.000 0.000 0.188 53 N C 1.159 176.634 175.510 -0.059 0.000 1.146 53 N CA 0.940 53.998 53.050 0.013 0.000 0.893 53 N CB -0.277 38.126 38.487 -0.139 0.000 0.975 53 N HN 0.445 nan 8.380 nan 0.000 0.451 54 G N 0.383 109.167 108.800 -0.026 0.000 2.356 54 G HA2 -0.093 3.867 3.960 0.000 0.000 0.296 54 G HA3 -0.093 3.867 3.960 0.000 0.000 0.296 54 G C 0.570 175.408 174.900 -0.103 0.000 1.022 54 G CA 0.902 45.967 45.100 -0.058 0.000 0.961 54 G HN 0.782 nan 8.290 nan 0.000 0.510 55 G N -1.714 107.012 108.800 -0.124 0.000 2.278 55 G HA2 0.606 4.566 3.960 0.000 0.000 0.265 55 G HA3 0.606 4.566 3.960 0.000 0.000 0.265 55 G C -0.340 174.378 174.900 -0.303 0.000 1.329 55 G CA 0.616 45.595 45.100 -0.202 0.000 1.017 55 G HN 2.108 nan 8.290 nan 0.000 0.472 56 A N 1.479 123.981 122.820 -0.531 0.000 2.303 56 A HA 0.885 5.205 4.320 0.000 0.000 0.320 56 A C -2.121 174.992 177.584 -0.785 0.000 1.192 56 A CA -1.218 50.382 52.037 -0.729 0.000 0.821 56 A CB 1.376 19.860 19.000 -0.860 0.000 1.188 56 A HN 0.672 nan 8.150 nan 0.000 0.492 57 P HA 0.065 nan 4.420 nan 0.000 0.272 57 P C -0.682 176.329 177.300 -0.482 0.000 1.223 57 P CA 0.014 62.703 63.100 -0.685 0.000 0.784 57 P CB 0.390 31.624 31.700 -0.777 0.000 0.923 58 N N -1.340 117.178 118.700 -0.303 0.000 2.663 58 N HA -0.142 4.598 4.740 0.000 0.000 0.263 58 N C -0.479 174.927 175.510 -0.173 0.000 1.109 58 N CA 0.398 53.334 53.050 -0.189 0.000 0.701 58 N CB -1.980 36.420 38.487 -0.146 0.000 0.879 58 N HN 0.493 nan 8.380 nan 0.000 0.550 59 c N 1.969 120.466 118.600 -0.172 0.000 2.281 59 c HA 0.483 5.053 4.570 0.000 0.000 0.336 59 c C 0.936 175.011 174.090 -0.026 0.000 1.217 59 c CA -0.689 55.557 56.329 -0.138 0.000 1.730 59 c CB -0.857 41.531 42.510 -0.205 0.000 2.338 59 c HN 0.374 nan 8.230 nan 0.000 0.521 60 I N 9.386 129.993 120.570 0.062 0.000 2.287 60 I HA 0.252 4.422 4.170 0.000 0.000 0.290 60 I C -1.894 174.306 176.117 0.138 0.000 1.069 60 I CA -1.609 59.767 61.300 0.126 0.000 1.237 60 I CB 0.655 38.800 38.000 0.243 0.000 1.418 60 I HN 0.446 nan 8.210 nan 0.000 0.481 61 P HA -0.014 nan 4.420 nan 0.000 0.265 61 P C 0.428 177.779 177.300 0.086 0.000 1.193 61 P CA -0.083 63.064 63.100 0.078 0.000 0.765 61 P CB 0.697 32.423 31.700 0.044 0.000 0.823 62 c N 2.753 121.406 118.600 0.088 0.000 2.539 62 c HA 0.063 4.633 4.570 0.000 0.000 0.271 62 c C 0.818 174.927 174.090 0.032 0.000 1.412 62 c CA 0.592 56.958 56.329 0.062 0.000 1.729 62 c CB -1.161 41.383 42.510 0.057 0.000 1.739 62 c HN 0.397 nan 8.230 nan 0.000 0.570 63 K N 0.626 121.045 120.400 0.032 0.000 2.613 63 K HA 0.207 4.527 4.320 0.000 0.000 0.248 63 K C -0.076 176.535 176.600 0.018 0.000 0.959 63 K CA 0.033 56.332 56.287 0.019 0.000 0.855 63 K CB 1.563 34.073 32.500 0.017 0.000 1.143 63 K HN 0.262 nan 8.250 nan 0.000 0.437 64 E N 1.158 121.366 120.200 0.013 0.000 2.431 64 E HA -0.015 4.335 4.350 0.000 0.000 0.200 64 E C 0.346 176.950 176.600 0.007 0.000 0.995 64 E CA 0.400 56.806 56.400 0.011 0.000 0.915 64 E CB 0.778 30.484 29.700 0.011 0.000 0.930 64 E HN 0.684 nan 8.360 nan 0.000 0.496 65 T N -3.514 111.043 114.554 0.005 0.000 2.844 65 T HA 0.251 4.601 4.350 0.000 0.000 0.274 65 T C 0.633 175.335 174.700 0.003 0.000 0.991 65 T CA -0.726 61.376 62.100 0.003 0.000 0.983 65 T CB 1.377 70.245 68.868 0.001 0.000 1.310 65 T HN -0.033 nan 8.240 nan 0.000 0.596 66 c N 0.780 119.381 118.600 0.002 0.000 2.881 66 c HA 0.439 5.009 4.570 0.000 0.000 0.290 66 c C 0.760 174.850 174.090 0.000 0.000 1.362 66 c CA -0.395 55.935 56.329 0.002 0.000 1.757 66 c CB -1.946 40.565 42.510 0.002 0.000 2.265 66 c HN 0.908 nan 8.230 nan 0.000 0.600 67 E N 1.976 122.175 120.200 -0.001 0.000 2.290 67 E HA 0.065 4.415 4.350 0.000 0.000 0.277 67 E C -0.007 176.590 176.600 -0.004 0.000 1.035 67 E CA 0.186 56.584 56.400 -0.003 0.000 0.873 67 E CB 0.208 29.905 29.700 -0.005 0.000 1.029 67 E HN 0.375 nan 8.360 nan 0.000 0.419 68 N N 2.225 120.923 118.700 -0.004 0.000 2.735 68 N HA -0.172 4.568 4.740 0.000 0.000 0.248 68 N C -1.159 174.349 175.510 -0.003 0.000 1.083 68 N CA 0.609 53.656 53.050 -0.004 0.000 0.703 68 N CB -1.314 37.169 38.487 -0.007 0.000 1.005 68 N HN 0.194 nan 8.380 nan 0.000 0.550 69 V N 0.990 120.903 119.914 -0.001 0.000 2.372 69 V HA 0.064 4.184 4.120 0.000 0.000 0.261 69 V C 0.443 176.538 176.094 0.001 0.000 1.055 69 V CA -0.421 61.880 62.300 0.001 0.000 0.930 69 V CB 1.165 32.990 31.823 0.003 0.000 1.031 69 V HN 0.121 nan 8.190 nan 0.000 0.479 70 D N 4.055 124.456 120.400 0.001 0.000 2.347 70 D HA 0.231 4.871 4.640 0.000 0.000 0.235 70 D C 0.695 176.997 176.300 0.003 0.000 1.149 70 D CA -0.195 53.806 54.000 0.001 0.000 0.850 70 D CB 1.204 42.004 40.800 -0.000 0.000 1.061 70 D HN 0.511 nan 8.370 nan 0.000 0.487 71 c N 3.009 121.611 118.600 0.003 0.000 2.504 71 c HA 0.622 5.192 4.570 0.000 0.000 0.279 71 c C 1.320 175.412 174.090 0.004 0.000 1.358 71 c CA 0.469 56.801 56.329 0.005 0.000 1.747 71 c CB -1.251 41.261 42.510 0.004 0.000 2.037 71 c HN 0.878 nan 8.230 nan 0.000 0.503 72 G N 0.914 109.715 108.800 0.002 0.000 2.462 72 G HA2 0.068 4.028 3.960 0.000 0.000 0.685 72 G HA3 0.068 4.028 3.960 0.000 0.000 0.685 72 G C -3.084 171.816 174.900 -0.001 0.000 1.295 72 G CA -0.848 44.252 45.100 0.001 0.000 0.941 72 G HN 0.077 nan 8.290 nan 0.000 0.554 73 P HA 0.433 nan 4.420 nan 0.000 0.272 73 P C 1.248 178.545 177.300 -0.004 0.000 1.230 73 P CA 1.585 64.683 63.100 -0.003 0.000 0.788 73 P CB 0.755 32.452 31.700 -0.004 0.000 0.949 74 G N 0.641 109.438 108.800 -0.005 0.000 2.284 74 G HA2 -0.254 3.706 3.960 0.000 0.000 0.261 74 G HA3 -0.254 3.706 3.960 0.000 0.000 0.261 74 G C 0.098 174.996 174.900 -0.005 0.000 0.997 74 G CA 0.355 45.451 45.100 -0.007 0.000 0.621 74 G HN 0.622 nan 8.290 nan 0.000 0.534 75 K N 0.805 121.204 120.400 -0.002 0.000 2.292 75 K HA 0.691 5.011 4.320 0.000 0.000 0.257 75 K C 0.090 176.691 176.600 0.001 0.000 0.940 75 K CA 0.095 56.382 56.287 -0.000 0.000 0.811 75 K CB 1.840 34.341 32.500 0.002 0.000 1.120 75 K HN 0.484 nan 8.250 nan 0.000 0.428 76 K N 0.676 121.076 120.400 0.001 0.000 2.352 76 K HA 0.430 4.750 4.320 0.000 0.000 0.240 76 K C -0.922 175.680 176.600 0.002 0.000 1.017 76 K CA -0.668 55.620 56.287 0.001 0.000 0.851 76 K CB 1.660 34.161 32.500 0.001 0.000 1.261 76 K HN 0.755 nan 8.250 nan 0.000 0.451 77 c N 2.743 121.344 118.600 0.002 0.000 2.265 77 c HA 0.657 5.227 4.570 0.000 0.000 0.332 77 c C -0.686 173.406 174.090 0.003 0.000 1.248 77 c CA -0.673 55.658 56.329 0.003 0.000 1.727 77 c CB -0.846 41.666 42.510 0.003 0.000 2.348 77 c HN 0.651 nan 8.230 nan 0.000 0.519 78 R N 6.302 126.804 120.500 0.003 0.000 2.288 78 R HA 0.359 4.699 4.340 0.000 0.000 0.326 78 R C -0.270 176.032 176.300 0.003 0.000 0.959 78 R CA -0.615 55.486 56.100 0.003 0.000 0.834 78 R CB 1.347 31.649 30.300 0.003 0.000 1.157 78 R HN 0.696 nan 8.270 nan 0.000 0.470 79 M N 2.126 121.727 119.600 0.002 0.000 2.251 79 M HA 0.020 4.501 4.480 0.000 0.000 0.343 79 M C 0.715 177.016 176.300 0.002 0.000 1.245 79 M CA 0.252 55.553 55.300 0.002 0.000 1.061 79 M CB -0.066 32.535 32.600 0.002 0.000 1.723 79 M HN 0.324 nan 8.290 nan 0.000 0.449 80 N N 2.343 121.044 118.700 0.002 0.000 2.322 80 N HA 0.213 4.954 4.740 0.000 0.000 0.270 80 N C 1.046 176.557 175.510 0.000 0.000 1.286 80 N CA 0.206 53.257 53.050 0.001 0.000 0.948 80 N CB 0.286 38.773 38.487 0.001 0.000 1.164 80 N HN 0.564 nan 8.380 nan 0.000 0.551 81 K N -0.345 120.055 120.400 -0.000 0.000 2.418 81 K HA 0.075 4.395 4.320 0.000 0.000 0.195 81 K C 1.449 178.048 176.600 -0.002 0.000 1.035 81 K CA 1.560 57.846 56.287 -0.001 0.000 1.003 81 K CB -0.764 31.736 32.500 -0.001 0.000 0.793 81 K HN 0.631 nan 8.250 nan 0.000 0.494 82 K N 0.143 120.542 120.400 -0.002 0.000 2.517 82 K HA 0.275 4.595 4.320 0.000 0.000 0.210 82 K C 0.435 177.034 176.600 -0.002 0.000 1.166 82 K CA 0.415 56.700 56.287 -0.003 0.000 1.030 82 K CB 0.028 32.525 32.500 -0.005 0.000 0.974 82 K HN 0.524 nan 8.250 nan 0.000 0.585 83 N N 0.650 119.350 118.700 -0.000 0.000 2.791 83 N HA -0.131 4.609 4.740 0.000 0.000 0.250 83 N C -1.257 174.254 175.510 0.002 0.000 1.082 83 N CA 0.985 54.036 53.050 0.001 0.000 0.680 83 N CB -1.677 36.810 38.487 0.001 0.000 0.918 83 N HN 0.690 nan 8.380 nan 0.000 0.555 84 K N 0.651 121.052 120.400 0.002 0.000 2.324 84 K HA 0.489 4.809 4.320 0.000 0.000 0.253 84 K C -2.522 174.081 176.600 0.005 0.000 0.932 84 K CA -1.953 54.337 56.287 0.004 0.000 0.799 84 K CB 1.906 34.408 32.500 0.003 0.000 1.154 84 K HN 0.055 nan 8.250 nan 0.000 0.425 85 P HA 0.073 nan 4.420 nan 0.000 0.269 85 P C -0.919 176.386 177.300 0.009 0.000 1.252 85 P CA -0.004 63.101 63.100 0.008 0.000 0.780 85 P CB 0.439 32.145 31.700 0.009 0.000 0.829 86 R N 2.725 123.229 120.500 0.007 0.000 2.476 86 R HA 0.433 4.773 4.340 0.000 0.000 0.305 86 R C -0.419 175.885 176.300 0.007 0.000 0.965 86 R CA -0.514 55.591 56.100 0.008 0.000 0.867 86 R CB -0.360 29.944 30.300 0.007 0.000 1.176 86 R HN 0.593 nan 8.270 nan 0.000 0.447 87 c N 4.114 122.719 118.600 0.009 0.000 2.610 87 c HA 0.430 5.001 4.570 0.000 0.000 0.382 87 c C 1.296 175.390 174.090 0.006 0.000 1.287 87 c CA -0.572 55.761 56.329 0.007 0.000 1.640 87 c CB -1.534 40.981 42.510 0.008 0.000 2.335 87 c HN 0.715 nan 8.230 nan 0.000 0.577 88 V N 2.163 122.080 119.914 0.005 0.000 3.109 88 V HA 0.535 4.655 4.120 0.000 0.000 0.317 88 V C 0.363 176.459 176.094 0.003 0.000 1.074 88 V CA -0.915 61.388 62.300 0.005 0.000 1.033 88 V CB 0.614 32.440 31.823 0.004 0.000 1.111 88 V HN 0.792 nan 8.190 nan 0.000 0.458 89 c N 2.271 120.872 118.600 0.002 0.000 2.514 89 c HA 0.747 5.317 4.570 0.000 0.000 0.392 89 c C 0.774 174.863 174.090 -0.002 0.000 1.294 89 c CA 0.523 56.851 56.329 -0.001 0.000 1.957 89 c CB -0.403 42.105 42.510 -0.003 0.000 2.541 89 c HN 1.205 nan 8.230 nan 0.000 0.569 90 A N 6.128 128.946 122.820 -0.004 0.000 3.266 90 A HA 0.549 4.870 4.320 0.000 0.000 0.310 90 A C -2.422 175.157 177.584 -0.007 0.000 1.066 90 A CA -0.724 51.311 52.037 -0.004 0.000 0.839 90 A CB 0.041 19.040 19.000 -0.002 0.000 1.192 90 A HN 0.680 nan 8.150 nan 0.000 0.496 91 P HA 0.238 nan 4.420 nan 0.000 0.286 91 P C -0.714 176.580 177.300 -0.011 0.000 1.293 91 P CA -0.089 63.002 63.100 -0.014 0.000 0.770 91 P CB 0.638 32.324 31.700 -0.022 0.000 1.206 92 D N -0.921 119.472 120.400 -0.012 0.000 2.396 92 D HA 0.151 4.791 4.640 0.000 0.000 0.225 92 D C 0.428 176.722 176.300 -0.010 0.000 1.121 92 D CA -0.281 53.713 54.000 -0.009 0.000 0.853 92 D CB -0.063 40.732 40.800 -0.008 0.000 1.043 92 D HN 0.122 nan 8.370 nan 0.000 0.500 93 c N 1.362 119.958 118.600 -0.007 0.000 2.602 93 c HA -0.055 4.515 4.570 0.000 0.000 0.282 93 c C 2.517 176.605 174.090 -0.003 0.000 1.313 93 c CA 0.703 57.029 56.329 -0.006 0.000 1.699 93 c CB -0.746 41.762 42.510 -0.003 0.000 2.124 93 c HN 0.756 nan 8.230 nan 0.000 0.509 94 S N 1.628 117.327 115.700 -0.002 0.000 2.507 94 S HA -0.152 4.319 4.470 0.000 0.000 0.235 94 S C 1.295 175.894 174.600 -0.002 0.000 0.988 94 S CA 1.424 59.624 58.200 -0.001 0.000 0.944 94 S CB -0.773 62.426 63.200 -0.001 0.000 0.762 94 S HN 0.657 nan 8.310 nan 0.000 0.526 95 N N 1.785 120.483 118.700 -0.003 0.000 2.396 95 N HA 0.043 4.783 4.740 0.000 0.000 0.180 95 N C 0.353 175.862 175.510 -0.002 0.000 1.028 95 N CA 1.177 54.226 53.050 -0.002 0.000 0.893 95 N CB -0.107 38.377 38.487 -0.004 0.000 0.967 95 N HN 0.560 nan 8.380 nan 0.000 0.440 96 I N -1.200 119.368 120.570 -0.002 0.000 2.878 96 I HA 0.586 4.756 4.170 0.000 0.000 0.286 96 I C 0.825 176.941 176.117 -0.001 0.000 1.593 96 I CA -0.275 61.024 61.300 -0.001 0.000 0.806 96 I CB -0.576 37.422 38.000 -0.003 0.000 1.811 96 I HN 0.261 nan 8.210 nan 0.000 0.593 100 G N 1.627 110.434 108.800 0.012 0.000 2.712 100 G HA2 -0.156 3.804 3.960 0.000 0.000 0.683 100 G HA3 -0.156 3.804 3.960 0.000 0.000 0.683 100 G C -2.930 171.985 174.900 0.026 0.000 1.320 100 G CA -0.761 44.348 45.100 0.015 0.000 0.847 100 G HN -0.050 nan 8.290 nan 0.000 0.553 101 P HA 0.532 nan 4.420 nan 0.000 0.271 101 P C -0.075 177.252 177.300 0.046 0.000 1.233 101 P CA -0.323 62.797 63.100 0.035 0.000 0.789 101 P CB 0.948 32.662 31.700 0.023 0.000 0.951 102 V N -0.472 119.477 119.914 0.057 0.000 3.159 102 V HA 0.376 4.496 4.120 0.000 0.000 0.308 102 V C -0.516 175.594 176.094 0.026 0.000 1.190 102 V CA -0.603 61.728 62.300 0.051 0.000 1.037 102 V CB 2.589 34.446 31.823 0.057 0.000 1.060 102 V HN 0.715 nan 8.190 nan 0.000 0.437 103 c N 1.885 120.435 118.600 -0.083 0.000 2.281 103 c HA 0.837 5.407 4.570 0.000 0.000 0.325 103 c C 0.818 174.809 174.090 -0.164 0.000 1.282 103 c CA -0.041 56.148 56.329 -0.234 0.000 1.640 103 c CB -0.441 41.609 42.510 -0.766 0.000 2.288 103 c HN 1.133 nan 8.230 nan 0.000 0.507 104 G N 4.048 112.868 108.800 0.034 0.000 2.476 104 G HA2 0.417 4.377 3.960 0.000 0.000 0.286 104 G HA3 0.417 4.377 3.960 0.000 0.000 0.286 104 G C 0.414 175.332 174.900 0.031 0.000 1.177 104 G CA -0.541 44.614 45.100 0.092 0.000 0.870 104 G HN 0.883 nan 8.290 nan 0.000 0.528 105 L N 0.376 121.627 121.223 0.046 0.000 2.633 105 L HA 0.087 4.427 4.340 0.000 0.000 0.235 105 L C 1.516 178.473 176.870 0.145 0.000 1.163 105 L CA 1.293 56.190 54.840 0.094 0.000 0.859 105 L CB -0.427 41.664 42.059 0.052 0.000 0.973 105 L HN 0.639 nan 8.230 nan 0.000 0.451 106 D N -2.503 117.980 120.400 0.138 0.000 2.363 106 D HA 0.223 4.863 4.640 0.000 0.000 0.214 106 D C 1.556 177.939 176.300 0.137 0.000 1.093 106 D CA 0.480 54.565 54.000 0.141 0.000 0.837 106 D CB -0.120 40.761 40.800 0.134 0.000 0.948 106 D HN 0.210 nan 8.370 nan 0.000 0.507 107 G N 0.206 109.075 108.800 0.116 0.000 2.205 107 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 107 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 107 G C 0.231 175.115 174.900 -0.028 0.000 0.980 107 G CA 0.307 45.423 45.100 0.026 0.000 0.632 107 G HN 0.465 nan 8.290 nan 0.000 0.533 108 K N 0.805 121.193 120.400 -0.021 0.000 2.118 108 K HA 0.543 4.863 4.320 0.000 0.000 0.267 108 K C -0.144 176.298 176.600 -0.263 0.000 0.991 108 K CA -0.225 55.965 56.287 -0.162 0.000 0.916 108 K CB 1.053 33.414 32.500 -0.232 0.000 1.041 108 K HN 0.072 nan 8.250 nan 0.000 0.455 109 T N 2.585 116.945 114.554 -0.322 0.000 2.743 109 T HA 0.248 4.598 4.350 0.000 0.000 0.293 109 T C -0.804 173.634 174.700 -0.437 0.000 0.945 109 T CA -0.297 61.651 62.100 -0.253 0.000 1.030 109 T CB 0.013 68.800 68.868 -0.136 0.000 0.912 109 T HN 0.230 nan 8.240 nan 0.000 0.483 110 Y N 1.253 121.533 120.300 -0.034 0.000 2.342 110 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 110 Y C 1.834 177.724 175.900 -0.017 0.000 1.067 110 Y CA -0.944 57.142 58.100 -0.023 0.000 1.128 110 Y CB 0.707 39.153 38.460 -0.024 0.000 1.200 110 Y HN 0.705 nan 8.280 nan 0.000 0.464 111 R N 2.405 122.958 120.500 0.088 0.000 2.140 111 R HA -0.218 4.122 4.340 0.000 0.000 0.250 111 R C 0.267 176.603 176.300 0.060 0.000 1.150 111 R CA 2.503 58.634 56.100 0.052 0.000 0.966 111 R CB -1.594 28.733 30.300 0.044 0.000 0.869 111 R HN 0.951 nan 8.270 nan 0.000 0.445 112 N N -4.423 114.328 118.700 0.084 0.000 3.106 112 N HA 0.121 4.861 4.740 0.000 0.000 0.253 112 N C 0.306 175.852 175.510 0.060 0.000 1.506 112 N CA -0.105 52.980 53.050 0.058 0.000 0.876 112 N CB 0.517 39.025 38.487 0.036 0.000 1.452 112 N HN 0.163 nan 8.380 nan 0.000 0.542 113 E N -0.329 119.888 120.200 0.028 0.000 2.023 113 E HA -0.215 4.135 4.350 0.000 0.000 0.196 113 E C 1.173 177.760 176.600 -0.022 0.000 1.003 113 E CA 1.930 58.330 56.400 0.000 0.000 0.809 113 E CB -0.361 29.335 29.700 -0.006 0.000 0.755 113 E HN 0.564 nan 8.360 nan 0.000 0.449 114 c N 0.429 119.023 118.600 -0.010 0.000 2.398 114 c HA -0.185 4.385 4.570 0.000 0.000 0.279 114 c C 2.845 176.924 174.090 -0.019 0.000 1.250 114 c CA 1.189 57.507 56.329 -0.018 0.000 1.786 114 c CB -1.263 41.243 42.510 -0.006 0.000 2.018 114 c HN 0.629 nan 8.230 nan 0.000 0.494 115 A N -0.674 122.156 122.820 0.017 0.000 1.978 115 A HA -0.140 4.181 4.320 0.000 0.000 0.220 115 A C 2.021 179.598 177.584 -0.012 0.000 1.170 115 A CA 1.860 53.931 52.037 0.057 0.000 0.636 115 A CB -0.556 18.525 19.000 0.135 0.000 0.810 115 A HN 0.672 nan 8.150 nan 0.000 0.448 116 L N -0.560 120.566 121.223 -0.161 0.000 2.023 116 L HA -0.019 4.322 4.340 0.000 0.000 0.205 116 L C 2.309 178.967 176.870 -0.354 0.000 1.073 116 L CA 1.413 55.908 54.840 -0.575 0.000 0.745 116 L CB -0.321 41.425 42.059 -0.522 0.000 0.900 116 L HN 0.368 nan 8.230 nan 0.000 0.435 117 L N 0.337 121.445 121.223 -0.191 0.000 2.043 117 L HA -0.283 4.057 4.340 0.000 0.000 0.212 117 L C 3.119 179.929 176.870 -0.099 0.000 1.075 117 L CA 1.998 56.763 54.840 -0.125 0.000 0.752 117 L CB -1.311 40.703 42.059 -0.075 0.000 0.891 117 L HN 0.392 nan 8.230 nan 0.000 0.432 118 K N 0.432 120.786 120.400 -0.077 0.000 2.020 118 K HA -0.153 4.167 4.320 0.000 0.000 0.212 118 K C 2.232 178.806 176.600 -0.044 0.000 1.050 118 K CA 1.789 58.051 56.287 -0.041 0.000 0.929 118 K CB -1.494 30.998 32.500 -0.012 0.000 0.714 118 K HN 0.444 nan 8.250 nan 0.000 0.443 119 A N 0.767 123.545 122.820 -0.070 0.000 2.019 119 A HA -0.150 4.170 4.320 0.000 0.000 0.219 119 A C 2.320 179.860 177.584 -0.074 0.000 1.164 119 A CA 1.900 53.907 52.037 -0.049 0.000 0.644 119 A CB -0.435 18.537 19.000 -0.046 0.000 0.805 119 A HN 0.612 nan 8.150 nan 0.000 0.449 120 R N -0.567 119.863 120.500 -0.117 0.000 2.064 120 R HA -0.171 4.169 4.340 0.000 0.000 0.228 120 R C 2.436 178.709 176.300 -0.046 0.000 1.144 120 R CA 1.895 57.944 56.100 -0.086 0.000 0.932 120 R CB -1.056 29.188 30.300 -0.094 0.000 0.833 120 R HN 0.583 nan 8.270 nan 0.000 0.429 121 c N 1.437 120.012 118.600 -0.041 0.000 2.376 121 c HA -0.178 4.392 4.570 0.000 0.000 0.275 121 c C 2.744 176.826 174.090 -0.012 0.000 1.200 121 c CA 1.771 58.086 56.329 -0.023 0.000 1.756 121 c CB -0.947 41.550 42.510 -0.021 0.000 2.050 121 c HN 0.604 nan 8.230 nan 0.000 0.460 122 K N 0.065 120.459 120.400 -0.010 0.000 2.032 122 K HA -0.122 4.198 4.320 0.000 0.000 0.209 122 K C 1.876 178.479 176.600 0.006 0.000 1.048 122 K CA 2.555 58.842 56.287 0.001 0.000 0.927 122 K CB -0.177 32.328 32.500 0.008 0.000 0.712 122 K HN 0.729 nan 8.250 nan 0.000 0.441 123 E N -0.224 119.979 120.200 0.005 0.000 2.679 123 E HA 0.110 4.460 4.350 0.000 0.000 0.221 123 E C -0.426 176.179 176.600 0.008 0.000 0.928 123 E CA -0.318 56.088 56.400 0.011 0.000 1.296 123 E CB 0.647 30.358 29.700 0.020 0.000 1.235 123 E HN 0.387 nan 8.360 nan 0.000 0.622 124 Q N 0.415 120.215 119.800 -0.001 0.000 2.337 124 Q HA 0.281 4.621 4.340 0.000 0.000 0.260 124 Q C -2.321 173.669 176.000 -0.016 0.000 0.982 124 Q CA -1.892 53.909 55.803 -0.003 0.000 0.734 124 Q CB 2.772 31.511 28.738 0.002 0.000 1.272 124 Q HN 0.073 nan 8.270 nan 0.000 0.461 125 P HA -0.112 nan 4.420 nan 0.000 0.237 125 P C 0.240 177.528 177.300 -0.020 0.000 1.178 125 P CA 0.914 64.005 63.100 -0.016 0.000 0.766 125 P CB 0.564 32.258 31.700 -0.010 0.000 0.876 126 E N -0.891 119.298 120.200 -0.018 0.000 2.481 126 E HA 0.093 4.443 4.350 0.000 0.000 0.198 126 E C 0.615 177.200 176.600 -0.024 0.000 1.027 126 E CA -0.488 55.901 56.400 -0.018 0.000 0.900 126 E CB -0.111 29.582 29.700 -0.012 0.000 0.993 126 E HN 0.204 nan 8.360 nan 0.000 0.482 127 L N 2.067 123.268 121.223 -0.038 0.000 2.453 127 L HA 0.281 4.621 4.340 0.000 0.000 0.272 127 L C 0.170 176.994 176.870 -0.076 0.000 1.182 127 L CA 0.384 55.188 54.840 -0.059 0.000 0.858 127 L CB 0.158 42.154 42.059 -0.106 0.000 1.120 127 L HN 0.118 nan 8.230 nan 0.000 0.474 128 E N 3.024 123.186 120.200 -0.064 0.000 2.445 128 E HA 0.629 4.979 4.350 0.000 0.000 0.279 128 E C -1.400 175.168 176.600 -0.053 0.000 1.018 128 E CA -0.487 55.878 56.400 -0.058 0.000 0.816 128 E CB 1.192 30.875 29.700 -0.028 0.000 1.356 128 E HN 0.464 nan 8.360 nan 0.000 0.462 129 V N 2.251 122.140 119.914 -0.043 0.000 2.488 129 V HA 0.170 4.290 4.120 0.000 0.000 0.277 129 V C 1.356 177.439 176.094 -0.019 0.000 1.046 129 V CA 0.854 63.133 62.300 -0.036 0.000 0.986 129 V CB 0.876 32.691 31.823 -0.014 0.000 0.989 129 V HN 0.902 nan 8.190 nan 0.000 0.475 130 Q N 5.093 124.854 119.800 -0.066 0.000 2.297 130 Q HA 0.147 4.487 4.340 0.000 0.000 0.203 130 Q C -0.010 176.062 176.000 0.121 0.000 0.931 130 Q CA 0.454 56.266 55.803 0.014 0.000 0.885 130 Q CB 0.488 29.253 28.738 0.046 0.000 0.991 130 Q HN 0.775 nan 8.270 nan 0.000 0.498 131 Y N -1.774 118.574 120.300 0.081 0.000 2.624 131 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 131 Y C -1.362 174.588 175.900 0.084 0.000 1.155 131 Y CA -1.706 56.448 58.100 0.090 0.000 1.046 131 Y CB 0.661 39.173 38.460 0.087 0.000 1.316 131 Y HN -0.196 nan 8.280 nan 0.000 0.457 132 Q N 1.801 121.798 119.800 0.328 0.000 2.373 132 Q HA 0.528 4.868 4.340 0.000 0.000 0.255 132 Q C 0.576 176.716 176.000 0.233 0.000 0.980 132 Q CA 0.822 56.746 55.803 0.202 0.000 0.882 132 Q CB 1.175 29.994 28.738 0.135 0.000 1.249 132 Q HN 1.330 nan 8.270 nan 0.000 0.438 133 G N -0.583 108.296 108.800 0.132 0.000 2.698 133 G HA2 -0.087 3.873 3.960 0.000 0.000 0.225 133 G HA3 -0.087 3.873 3.960 0.000 0.000 0.225 133 G C -0.290 174.677 174.900 0.112 0.000 1.345 133 G CA -0.396 44.774 45.100 0.117 0.000 0.871 133 G HN 0.869 nan 8.290 nan 0.000 0.540 134 R N -1.640 118.914 120.500 0.091 0.000 2.679 134 R HA 0.474 4.814 4.340 0.000 0.000 0.268 134 R C 0.854 177.237 176.300 0.137 0.000 1.044 134 R CA 0.693 56.832 56.100 0.066 0.000 1.105 134 R CB -0.536 29.788 30.300 0.041 0.000 0.989 134 R HN 1.670 nan 8.270 nan 0.000 0.447 135 c N 2.965 121.607 118.600 0.071 0.000 2.629 135 c HA 0.326 4.896 4.570 0.000 0.000 0.410 135 c C 0.560 174.730 174.090 0.133 0.000 1.339 135 c CA -0.223 56.182 56.329 0.126 0.000 1.810 135 c CB -0.651 41.839 42.510 -0.033 0.000 2.549 135 c HN 0.912 nan 8.230 nan 0.000 0.589 136 K N 1.963 122.476 120.400 0.189 0.000 2.211 136 K HA 0.348 4.668 4.320 0.000 0.000 0.237 136 K C 0.842 177.445 176.600 0.005 0.000 1.002 136 K CA -0.764 55.556 56.287 0.056 0.000 0.885 136 K CB 0.955 33.466 32.500 0.018 0.000 1.136 136 K HN 0.365 nan 8.250 nan 0.000 0.448 137 K N 0.239 120.627 120.400 -0.019 0.000 2.067 137 K HA 0.019 4.339 4.320 0.000 0.000 0.203 137 K C 0.777 177.350 176.600 -0.044 0.000 1.048 137 K CA 1.072 57.338 56.287 -0.034 0.000 0.954 137 K CB 0.071 32.558 32.500 -0.023 0.000 0.737 137 K HN 0.863 nan 8.250 nan 0.000 0.444 138 T N -2.230 112.299 114.554 -0.042 0.000 2.943 138 T HA 0.175 4.525 4.350 0.000 0.000 0.284 138 T C 1.218 175.875 174.700 -0.073 0.000 1.015 138 T CA -0.776 61.296 62.100 -0.047 0.000 1.042 138 T CB 1.591 70.440 68.868 -0.033 0.000 1.055 138 T HN 0.057 nan 8.240 nan 0.000 0.500 139 c N 1.257 119.814 118.600 -0.072 0.000 2.511 139 c HA 0.063 4.633 4.570 0.000 0.000 0.277 139 c C 2.759 176.795 174.090 -0.089 0.000 1.451 139 c CA -0.271 55.999 56.329 -0.098 0.000 1.735 139 c CB -1.762 40.704 42.510 -0.074 0.000 1.704 139 c HN 0.866 nan 8.230 nan 0.000 0.571 140 R N 1.036 121.498 120.500 -0.063 0.000 2.196 140 R HA -0.152 4.188 4.340 0.000 0.000 0.227 140 R C 0.702 176.976 176.300 -0.043 0.000 1.108 140 R CA 1.435 57.508 56.100 -0.044 0.000 0.884 140 R CB -0.420 29.862 30.300 -0.030 0.000 0.839 140 R HN 0.377 nan 8.270 nan 0.000 0.431 141 D N 0.578 120.953 120.400 -0.042 0.000 2.460 141 D HA 0.228 4.868 4.640 0.000 0.000 0.268 141 D C -1.570 174.700 176.300 -0.050 0.000 1.153 141 D CA -0.138 53.849 54.000 -0.021 0.000 0.929 141 D CB 0.752 41.553 40.800 0.001 0.000 1.015 141 D HN -0.154 nan 8.370 nan 0.000 0.502 142 V N 4.641 124.497 119.914 -0.096 0.000 2.419 142 V HA 0.260 4.380 4.120 0.000 0.000 0.287 142 V C -0.465 175.566 176.094 -0.104 0.000 1.017 142 V CA -0.980 61.186 62.300 -0.223 0.000 0.844 142 V CB 1.331 32.881 31.823 -0.456 0.000 1.011 142 V HN 0.280 nan 8.190 nan 0.000 0.429 143 F N 5.509 125.380 119.950 -0.131 0.000 2.405 143 F HA 0.466 4.993 4.527 0.000 0.000 0.358 143 F C 0.529 176.309 175.800 -0.034 0.000 1.151 143 F CA -0.329 57.635 58.000 -0.060 0.000 1.161 143 F CB 0.190 39.179 39.000 -0.017 0.000 1.245 143 F HN 0.433 nan 8.300 nan 0.000 0.545 144 c N 8.405 126.840 118.600 -0.274 0.000 2.536 144 c HA 0.411 4.981 4.570 0.000 0.000 0.396 144 c C -1.615 172.345 174.090 -0.216 0.000 1.279 144 c CA -0.818 55.432 56.329 -0.132 0.000 2.148 144 c CB 0.308 42.743 42.510 -0.124 0.000 2.584 144 c HN 0.652 nan 8.230 nan 0.000 0.579 145 P HA 0.370 nan 4.420 nan 0.000 0.278 145 P C 0.530 177.831 177.300 0.001 0.000 1.266 145 P CA 0.636 63.775 63.100 0.065 0.000 0.807 145 P CB 0.534 32.323 31.700 0.148 0.000 1.094 146 G N 1.326 110.141 108.800 0.024 0.000 2.661 146 G HA2 -0.341 3.619 3.960 0.000 0.000 0.327 146 G HA3 -0.341 3.619 3.960 0.000 0.000 0.327 146 G C 1.105 175.988 174.900 -0.028 0.000 1.320 146 G CA 0.940 46.044 45.100 0.007 0.000 0.997 146 G HN 0.513 nan 8.290 nan 0.000 0.543 147 S N 0.591 116.280 115.700 -0.018 0.000 2.528 147 S HA 0.295 4.765 4.470 0.000 0.000 0.219 147 S C 1.559 176.139 174.600 -0.033 0.000 0.985 147 S CA 1.025 59.209 58.200 -0.028 0.000 0.914 147 S CB -0.136 63.054 63.200 -0.016 0.000 0.776 147 S HN 1.661 nan 8.310 nan 0.000 0.526 148 S N 1.789 117.476 115.700 -0.022 0.000 2.550 148 S HA 0.139 4.609 4.470 0.000 0.000 0.285 148 S C 0.106 174.682 174.600 -0.040 0.000 1.326 148 S CA -0.034 58.158 58.200 -0.012 0.000 1.037 148 S CB 0.335 63.547 63.200 0.020 0.000 0.838 148 S HN 0.188 nan 8.310 nan 0.000 0.519 149 T N 1.496 116.036 114.554 -0.024 0.000 2.930 149 T HA 0.479 4.829 4.350 0.000 0.000 0.290 149 T C -0.305 174.381 174.700 -0.023 0.000 1.052 149 T CA -0.596 61.480 62.100 -0.041 0.000 1.017 149 T CB 1.306 70.156 68.868 -0.030 0.000 1.137 149 T HN 0.972 nan 8.240 nan 0.000 0.511 150 c N 1.997 120.570 118.600 -0.045 0.000 2.405 150 c HA 0.892 5.462 4.570 0.000 0.000 0.365 150 c C -0.402 173.689 174.090 0.001 0.000 1.233 150 c CA 0.118 56.425 56.329 -0.038 0.000 2.230 150 c CB -0.438 42.015 42.510 -0.094 0.000 2.443 150 c HN 0.689 nan 8.230 nan 0.000 0.556 151 V N 4.270 124.211 119.914 0.044 0.000 3.204 151 V HA 0.664 4.784 4.120 0.000 0.000 0.298 151 V C -0.593 175.570 176.094 0.116 0.000 1.328 151 V CA -0.347 61.996 62.300 0.071 0.000 1.035 151 V CB 2.278 34.155 31.823 0.089 0.000 1.095 151 V HN 1.003 nan 8.190 nan 0.000 0.442 152 V N -0.352 119.623 119.914 0.103 0.000 3.078 152 V HA 0.964 5.085 4.120 0.000 0.000 0.311 152 V C -1.070 175.107 176.094 0.138 0.000 1.138 152 V CA -0.655 61.713 62.300 0.113 0.000 1.007 152 V CB 2.104 33.946 31.823 0.033 0.000 1.045 152 V HN 0.975 nan 8.190 nan 0.000 0.432 153 D N 1.359 121.861 120.400 0.170 0.000 2.569 153 D HA 0.279 4.919 4.640 0.000 0.000 0.266 153 D C 1.307 177.654 176.300 0.077 0.000 1.164 153 D CA -0.118 53.965 54.000 0.138 0.000 1.071 153 D CB 0.529 41.455 40.800 0.210 0.000 1.183 153 D HN 0.670 nan 8.370 nan 0.000 0.613 154 Q N -0.268 119.567 119.800 0.058 0.000 2.242 154 Q HA -0.242 4.099 4.340 0.000 0.000 0.211 154 Q C 0.982 177.003 176.000 0.034 0.000 0.992 154 Q CA 2.602 58.427 55.803 0.036 0.000 0.889 154 Q CB -1.260 27.494 28.738 0.027 0.000 0.913 154 Q HN 0.673 nan 8.270 nan 0.000 0.422 155 T N -2.675 111.907 114.554 0.047 0.000 3.105 155 T HA 0.133 4.483 4.350 0.000 0.000 0.253 155 T C 0.441 175.155 174.700 0.024 0.000 1.047 155 T CA 0.063 62.184 62.100 0.034 0.000 0.944 155 T CB -0.067 68.824 68.868 0.038 0.000 1.016 155 T HN 0.403 nan 8.240 nan 0.000 0.544 156 N N 2.194 120.911 118.700 0.028 0.000 2.753 156 N HA -0.125 4.615 4.740 0.000 0.000 0.252 156 N C -1.663 173.834 175.510 -0.021 0.000 1.071 156 N CA 0.260 53.315 53.050 0.009 0.000 0.690 156 N CB -1.415 37.073 38.487 0.001 0.000 0.906 156 N HN 0.569 nan 8.380 nan 0.000 0.552 157 N N 0.383 119.060 118.700 -0.039 0.000 2.342 157 N HA 0.511 5.251 4.740 0.000 0.000 0.293 157 N C 0.029 175.350 175.510 -0.314 0.000 1.026 157 N CA -0.219 52.718 53.050 -0.188 0.000 0.857 157 N CB 1.703 40.029 38.487 -0.267 0.000 1.256 157 N HN 0.384 nan 8.380 nan 0.000 0.484 158 A N 1.911 124.574 122.820 -0.261 0.000 2.332 158 A HA 0.590 4.910 4.320 0.000 0.000 0.258 158 A C -1.128 176.285 177.584 -0.286 0.000 1.087 158 A CA 0.181 52.111 52.037 -0.178 0.000 0.802 158 A CB 0.119 19.035 19.000 -0.140 0.000 1.042 158 A HN 0.627 nan 8.150 nan 0.000 0.489 159 Y N -1.158 119.246 120.300 0.173 0.000 2.482 159 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 159 Y C -0.268 175.733 175.900 0.168 0.000 1.091 159 Y CA -0.733 57.498 58.100 0.218 0.000 1.027 159 Y CB 1.630 40.155 38.460 0.108 0.000 1.306 159 Y HN 0.727 nan 8.280 nan 0.000 0.446 160 c N 3.276 122.114 118.600 0.396 0.000 2.369 160 c HA 0.874 5.444 4.570 0.000 0.000 0.358 160 c C 0.077 174.262 174.090 0.158 0.000 1.274 160 c CA -0.559 55.904 56.329 0.224 0.000 1.935 160 c CB -0.300 42.356 42.510 0.243 0.000 2.431 160 c HN 0.570 nan 8.230 nan 0.000 0.545 161 V N 2.715 122.682 119.914 0.089 0.000 3.181 161 V HA 0.584 4.704 4.120 0.000 0.000 0.308 161 V C -0.261 175.844 176.094 0.018 0.000 1.214 161 V CA -0.523 61.806 62.300 0.049 0.000 1.053 161 V CB 2.624 34.471 31.823 0.039 0.000 1.069 161 V HN 0.816 nan 8.190 nan 0.000 0.441 162 T N 1.078 115.633 114.554 0.003 0.000 2.779 162 T HA 0.403 4.753 4.350 0.000 0.000 0.280 162 T C -0.554 174.136 174.700 -0.016 0.000 0.987 162 T CA -0.196 61.900 62.100 -0.007 0.000 0.966 162 T CB 0.778 69.641 68.868 -0.007 0.000 0.933 162 T HN 0.734 nan 8.240 nan 0.000 0.442 163 c N 4.176 122.765 118.600 -0.018 0.000 2.307 163 c HA 0.442 5.012 4.570 0.000 0.000 0.340 163 c C 0.975 175.049 174.090 -0.027 0.000 1.275 163 c CA -1.277 55.037 56.329 -0.024 0.000 1.811 163 c CB -0.368 42.129 42.510 -0.022 0.000 2.372 163 c HN 0.844 nan 8.230 nan 0.000 0.531 164 N N 2.294 120.973 118.700 -0.035 0.000 2.475 164 N HA 0.116 4.856 4.740 0.000 0.000 0.267 164 N C 0.682 176.168 175.510 -0.040 0.000 1.169 164 N CA 0.341 53.367 53.050 -0.040 0.000 0.947 164 N CB 0.403 38.859 38.487 -0.052 0.000 1.061 164 N HN 0.644 nan 8.380 nan 0.000 0.466 165 R N 3.050 123.531 120.500 -0.031 0.000 2.508 165 R HA 0.307 4.647 4.340 0.000 0.000 0.300 165 R C -0.333 175.953 176.300 -0.024 0.000 0.970 165 R CA -0.319 55.769 56.100 -0.021 0.000 1.102 165 R CB 0.609 30.904 30.300 -0.009 0.000 1.246 165 R HN 0.403 nan 8.270 nan 0.000 0.539 166 I N 1.310 121.855 120.570 -0.041 0.000 2.355 166 I HA 0.250 4.420 4.170 0.000 0.000 0.288 166 I C -0.275 175.791 176.117 -0.085 0.000 0.999 166 I CA -0.963 60.311 61.300 -0.043 0.000 1.163 166 I CB 1.326 39.306 38.000 -0.032 0.000 1.316 166 I HN 0.043 nan 8.210 nan 0.000 0.454 167 c N 7.507 126.039 118.600 -0.113 0.000 2.498 167 c HA 0.580 5.150 4.570 0.000 0.000 0.316 167 c C -1.888 172.126 174.090 -0.126 0.000 1.209 167 c CA -0.935 55.256 56.329 -0.231 0.000 1.518 167 c CB 1.869 43.995 42.510 -0.640 0.000 2.147 167 c HN 0.579 nan 8.230 nan 0.000 0.483 168 P HA 0.395 nan 4.420 nan 0.000 0.272 168 P C -0.150 177.176 177.300 0.044 0.000 1.230 168 P CA 0.248 63.334 63.100 -0.024 0.000 0.788 168 P CB 0.426 32.107 31.700 -0.032 0.000 0.949 169 E N 2.456 122.687 120.200 0.052 0.000 2.398 169 E HA 0.127 4.477 4.350 0.000 0.000 0.263 169 E C -1.509 175.105 176.600 0.024 0.000 1.046 169 E CA -1.067 55.368 56.400 0.058 0.000 0.908 169 E CB -1.441 28.275 29.700 0.026 0.000 0.963 169 E HN 0.432 nan 8.360 nan 0.000 0.431 170 P HA -0.076 nan 4.420 nan 0.000 0.211 170 P C 0.881 178.161 177.300 -0.034 0.000 1.179 170 P CA 2.385 65.450 63.100 -0.059 0.000 0.910 170 P CB 0.023 31.602 31.700 -0.201 0.000 0.785 171 A N -1.981 120.827 122.820 -0.021 0.000 3.031 171 A HA -0.013 4.307 4.320 0.000 0.000 0.244 171 A C 0.508 178.101 177.584 0.016 0.000 1.341 171 A CA 0.812 52.852 52.037 0.005 0.000 0.943 171 A CB -2.193 16.810 19.000 0.004 0.000 1.122 171 A HN 0.624 nan 8.150 nan 0.000 0.760 172 S N -1.433 114.276 115.700 0.015 0.000 2.543 172 S HA 0.654 5.124 4.470 0.000 0.000 0.274 172 S C 0.466 175.142 174.600 0.127 0.000 1.149 172 S CA 0.908 59.140 58.200 0.055 0.000 0.866 172 S CB 1.262 64.481 63.200 0.032 0.000 1.111 172 S HN 1.792 nan 8.310 nan 0.000 0.457 173 S N 1.246 117.100 115.700 0.257 0.000 2.554 173 S HA 0.360 4.830 4.470 0.000 0.000 0.226 173 S C 1.067 175.942 174.600 0.459 0.000 0.980 173 S CA 0.650 59.203 58.200 0.588 0.000 0.939 173 S CB 0.303 63.664 63.200 0.268 0.000 0.832 173 S HN 0.946 nan 8.310 nan 0.000 0.486 174 E N 1.250 121.594 120.200 0.241 0.000 2.431 174 E HA 0.222 4.572 4.350 0.000 0.000 0.200 174 E C 1.746 178.427 176.600 0.136 0.000 0.995 174 E CA 0.114 56.610 56.400 0.160 0.000 0.915 174 E CB -0.755 29.003 29.700 0.097 0.000 0.930 174 E HN 0.740 nan 8.360 nan 0.000 0.496 175 Q N -0.909 118.947 119.800 0.094 0.000 2.435 175 Q HA 0.083 4.423 4.340 0.000 0.000 0.207 175 Q C -0.194 175.830 176.000 0.040 0.000 0.956 175 Q CA -0.165 55.656 55.803 0.029 0.000 0.917 175 Q CB -0.108 28.610 28.738 -0.033 0.000 0.997 175 Q HN 0.649 nan 8.270 nan 0.000 0.497 176 Y N 0.807 121.137 120.300 0.049 0.000 2.702 176 Y HA -0.025 4.525 4.550 0.000 0.000 0.336 176 Y C 0.283 176.213 175.900 0.049 0.000 1.235 176 Y CA 0.488 58.616 58.100 0.047 0.000 1.492 176 Y CB 0.327 38.804 38.460 0.029 0.000 1.308 176 Y HN 0.007 nan 8.280 nan 0.000 0.589 177 L N 3.161 124.520 121.223 0.227 0.000 2.371 177 L HA 0.523 4.863 4.340 0.000 0.000 0.262 177 L C -1.163 175.766 176.870 0.098 0.000 1.006 177 L CA -0.917 54.003 54.840 0.133 0.000 0.818 177 L CB 2.182 44.307 42.059 0.111 0.000 1.354 177 L HN 0.628 nan 8.230 nan 0.000 0.415 178 c N 1.302 119.858 118.600 -0.074 0.000 2.345 178 c HA 0.851 5.421 4.570 0.000 0.000 0.323 178 c C 0.618 174.607 174.090 -0.169 0.000 1.276 178 c CA -0.307 55.891 56.329 -0.218 0.000 1.543 178 c CB 0.285 42.386 42.510 -0.683 0.000 2.211 178 c HN 0.899 nan 8.230 nan 0.000 0.493 179 G N 4.200 113.015 108.800 0.026 0.000 2.451 179 G HA2 0.219 4.179 3.960 0.000 0.000 0.303 179 G HA3 0.219 4.179 3.960 0.000 0.000 0.303 179 G C 0.639 175.521 174.900 -0.031 0.000 1.166 179 G CA -0.314 44.826 45.100 0.067 0.000 0.884 179 G HN 0.837 nan 8.290 nan 0.000 0.514 180 N N 0.470 119.150 118.700 -0.033 0.000 2.443 180 N HA -0.113 4.627 4.740 0.000 0.000 0.184 180 N C 1.377 176.864 175.510 -0.038 0.000 1.037 180 N CA 1.201 54.219 53.050 -0.052 0.000 0.896 180 N CB 0.146 38.603 38.487 -0.051 0.000 0.959 180 N HN 0.706 nan 8.380 nan 0.000 0.442 181 D N -0.983 119.422 120.400 0.007 0.000 2.328 181 D HA 0.089 4.729 4.640 0.000 0.000 0.226 181 D C 1.212 177.506 176.300 -0.011 0.000 1.066 181 D CA 0.419 54.426 54.000 0.012 0.000 0.861 181 D CB -0.494 40.344 40.800 0.063 0.000 0.912 181 D HN 0.167 nan 8.370 nan 0.000 0.521 182 G N -0.376 108.404 108.800 -0.034 0.000 2.189 182 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 182 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 182 G C 0.207 175.055 174.900 -0.086 0.000 0.975 182 G CA 0.433 45.501 45.100 -0.053 0.000 0.644 182 G HN 0.409 nan 8.290 nan 0.000 0.537 183 V N 1.130 120.976 119.914 -0.113 0.000 2.567 183 V HA 0.561 4.681 4.120 0.000 0.000 0.289 183 V C 0.856 176.709 176.094 -0.402 0.000 1.049 183 V CA 0.033 62.156 62.300 -0.296 0.000 0.969 183 V CB 1.668 33.206 31.823 -0.474 0.000 0.995 183 V HN 0.244 nan 8.190 nan 0.000 0.471 184 T N 4.829 119.158 114.554 -0.375 0.000 2.771 184 T HA 0.489 4.839 4.350 0.000 0.000 0.291 184 T C -0.747 173.733 174.700 -0.367 0.000 0.954 184 T CA 0.189 62.145 62.100 -0.240 0.000 1.045 184 T CB 0.006 68.810 68.868 -0.108 0.000 0.917 184 T HN 0.439 nan 8.240 nan 0.000 0.484 185 Y N 0.964 121.282 120.300 0.029 0.000 2.377 185 Y HA 0.275 4.825 4.550 0.000 0.000 0.339 185 Y C 1.672 177.567 175.900 -0.008 0.000 1.011 185 Y CA -0.717 57.383 58.100 0.001 0.000 1.093 185 Y CB 1.663 40.132 38.460 0.015 0.000 1.201 185 Y HN 0.597 nan 8.280 nan 0.000 0.455 186 S N 0.689 116.351 115.700 -0.063 0.000 2.453 186 S HA -0.049 4.421 4.470 0.000 0.000 0.231 186 S C 0.391 174.945 174.600 -0.077 0.000 1.005 186 S CA 0.962 58.971 58.200 -0.319 0.000 0.949 186 S CB -0.155 62.711 63.200 -0.556 0.000 0.774 186 S HN 0.717 nan 8.310 nan 0.000 0.510 187 S N -1.043 114.803 115.700 0.244 0.000 2.672 187 S HA 0.744 5.214 4.470 0.000 0.000 0.271 187 S C 0.295 174.952 174.600 0.095 0.000 1.171 187 S CA -0.302 57.988 58.200 0.149 0.000 0.817 187 S CB 1.196 64.476 63.200 0.132 0.000 1.150 187 S HN 0.055 nan 8.310 nan 0.000 0.478 188 A N -0.337 122.489 122.820 0.010 0.000 2.169 188 A HA 0.171 4.491 4.320 0.000 0.000 0.212 188 A C 2.129 179.670 177.584 -0.072 0.000 1.153 188 A CA 0.976 52.994 52.037 -0.033 0.000 0.756 188 A CB -1.259 17.720 19.000 -0.036 0.000 0.813 188 A HN 0.987 nan 8.150 nan 0.000 0.471 189 c N -0.804 117.740 118.600 -0.094 0.000 2.489 189 c HA -0.070 4.500 4.570 0.000 0.000 0.279 189 c C 2.584 176.567 174.090 -0.179 0.000 1.266 189 c CA 1.334 57.559 56.329 -0.174 0.000 1.707 189 c CB -1.223 41.121 42.510 -0.277 0.000 2.059 189 c HN 0.712 nan 8.230 nan 0.000 0.481 190 H N 0.236 119.283 119.070 -0.040 0.000 2.290 190 H HA -0.116 4.441 4.556 0.000 0.000 0.298 190 H C 2.417 177.668 175.328 -0.129 0.000 1.087 190 H CA 1.926 57.975 56.048 0.002 0.000 1.291 190 H CB -0.903 28.927 29.762 0.115 0.000 1.369 190 H HN 0.458 nan 8.280 nan 0.000 0.492 191 L N 0.845 121.960 121.223 -0.179 0.000 2.043 191 L HA -0.253 4.087 4.340 0.000 0.000 0.212 191 L C 2.666 179.312 176.870 -0.373 0.000 1.075 191 L CA 1.445 55.888 54.840 -0.661 0.000 0.752 191 L CB -0.183 41.579 42.059 -0.495 0.000 0.891 191 L HN 0.204 nan 8.230 nan 0.000 0.432 192 R N -0.319 120.058 120.500 -0.205 0.000 2.096 192 R HA -0.225 4.115 4.340 0.000 0.000 0.235 192 R C 2.326 178.558 176.300 -0.114 0.000 1.127 192 R CA 1.653 57.667 56.100 -0.144 0.000 0.968 192 R CB -0.226 30.009 30.300 -0.109 0.000 0.861 192 R HN 0.311 nan 8.270 nan 0.000 0.440 193 K N 0.352 120.696 120.400 -0.094 0.000 2.147 193 K HA -0.104 4.216 4.320 0.000 0.000 0.205 193 K C 1.864 178.445 176.600 -0.032 0.000 1.049 193 K CA 1.429 57.687 56.287 -0.049 0.000 0.936 193 K CB -0.007 32.483 32.500 -0.018 0.000 0.722 193 K HN 0.179 nan 8.250 nan 0.000 0.446 194 A N 0.062 122.848 122.820 -0.058 0.000 1.970 194 A HA -0.036 4.284 4.320 0.000 0.000 0.216 194 A C 2.067 179.618 177.584 -0.055 0.000 1.170 194 A CA 1.531 53.556 52.037 -0.020 0.000 0.645 194 A CB -0.576 18.434 19.000 0.018 0.000 0.816 194 A HN 0.350 nan 8.150 nan 0.000 0.447 195 T N -1.010 113.478 114.554 -0.110 0.000 2.746 195 T HA -0.184 4.167 4.350 0.000 0.000 0.267 195 T C 1.957 176.629 174.700 -0.046 0.000 1.039 195 T CA 1.523 63.573 62.100 -0.083 0.000 1.142 195 T CB -0.657 68.150 68.868 -0.103 0.000 0.866 195 T HN 0.581 nan 8.240 nan 0.000 0.444 196 c N 1.021 119.593 118.600 -0.046 0.000 2.462 196 c HA 0.068 4.638 4.570 0.000 0.000 0.278 196 c C 2.661 176.740 174.090 -0.019 0.000 1.253 196 c CA 0.407 56.719 56.329 -0.028 0.000 1.713 196 c CB -1.438 41.053 42.510 -0.032 0.000 2.049 196 c HN 0.541 nan 8.230 nan 0.000 0.477 197 L N 0.451 121.664 121.223 -0.016 0.000 2.127 197 L HA -0.157 4.183 4.340 0.000 0.000 0.211 197 L C 2.426 179.291 176.870 -0.008 0.000 1.089 197 L CA 1.247 56.081 54.840 -0.009 0.000 0.757 197 L CB -0.728 41.333 42.059 0.002 0.000 0.899 197 L HN 0.419 nan 8.230 nan 0.000 0.434 198 L N -0.043 121.177 121.223 -0.006 0.000 2.209 198 L HA 0.132 4.472 4.340 0.000 0.000 0.207 198 L C 1.446 178.310 176.870 -0.009 0.000 1.094 198 L CA 1.565 56.402 54.840 -0.005 0.000 0.790 198 L CB -0.298 41.762 42.059 0.001 0.000 0.932 198 L HN 0.314 nan 8.230 nan 0.000 0.447 199 G N -0.113 108.681 108.800 -0.010 0.000 2.132 199 G HA2 -0.282 3.678 3.960 0.000 0.000 0.234 199 G HA3 -0.282 3.678 3.960 0.000 0.000 0.234 199 G C 0.441 175.343 174.900 0.002 0.000 0.989 199 G CA 0.345 45.443 45.100 -0.004 0.000 0.676 199 G HN 0.514 nan 8.290 nan 0.000 0.522 200 R N -0.448 120.049 120.500 -0.004 0.000 2.707 200 R HA 0.547 4.887 4.340 0.000 0.000 0.272 200 R C -0.268 176.024 176.300 -0.014 0.000 1.011 200 R CA -0.304 55.794 56.100 -0.003 0.000 0.893 200 R CB 1.044 31.341 30.300 -0.005 0.000 1.233 200 R HN 0.183 nan 8.270 nan 0.000 0.464 201 S N 2.616 118.309 115.700 -0.013 0.000 2.531 201 S HA 0.183 4.653 4.470 0.000 0.000 0.279 201 S C 1.170 175.751 174.600 -0.032 0.000 1.305 201 S CA -0.238 57.946 58.200 -0.026 0.000 1.058 201 S CB 0.706 63.893 63.200 -0.021 0.000 0.899 201 S HN 0.480 nan 8.310 nan 0.000 0.493 202 I N 1.500 122.041 120.570 -0.049 0.000 2.729 202 I HA 0.273 4.443 4.170 0.000 0.000 0.256 202 I C 1.197 177.287 176.117 -0.046 0.000 1.115 202 I CA 0.587 61.861 61.300 -0.043 0.000 1.446 202 I CB -0.306 37.662 38.000 -0.054 0.000 1.176 202 I HN 0.878 nan 8.210 nan 0.000 0.446 203 G N 1.942 110.705 108.800 -0.063 0.000 2.719 203 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 203 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 203 G C -1.111 173.755 174.900 -0.058 0.000 1.201 203 G CA -0.815 44.252 45.100 -0.054 0.000 0.768 203 G HN 0.138 nan 8.290 nan 0.000 0.629 204 L N 2.115 123.308 121.223 -0.050 0.000 2.326 204 L HA 0.788 5.128 4.340 0.000 0.000 0.278 204 L C 1.395 178.239 176.870 -0.042 0.000 1.092 204 L CA 1.088 55.899 54.840 -0.049 0.000 0.810 204 L CB 1.332 43.373 42.059 -0.029 0.000 1.153 204 L HN 1.526 nan 8.230 nan 0.000 0.439 205 A N 4.618 127.379 122.820 -0.098 0.000 1.887 205 A HA 0.282 4.602 4.320 0.000 0.000 0.210 205 A C -0.326 177.316 177.584 0.097 0.000 1.221 205 A CA 1.327 53.327 52.037 -0.062 0.000 0.635 205 A CB -0.209 18.657 19.000 -0.224 0.000 0.881 205 A HN 0.887 nan 8.150 nan 0.000 0.456 206 Y N -3.045 117.273 120.300 0.030 0.000 2.687 206 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 206 Y C -0.998 174.932 175.900 0.050 0.000 1.189 206 Y CA -1.610 56.510 58.100 0.035 0.000 1.097 206 Y CB 0.103 38.583 38.460 0.033 0.000 1.342 206 Y HN 0.119 nan 8.280 nan 0.000 0.461 207 E N 1.346 121.686 120.200 0.233 0.000 2.390 207 E HA 0.492 4.842 4.350 0.000 0.000 0.261 207 E C 0.377 177.116 176.600 0.231 0.000 1.076 207 E CA 0.802 57.302 56.400 0.166 0.000 0.905 207 E CB 0.879 30.656 29.700 0.128 0.000 0.984 207 E HN 1.162 nan 8.360 nan 0.000 0.427 208 G N 1.657 110.562 108.800 0.175 0.000 2.466 208 G HA2 -0.184 3.776 3.960 0.000 0.000 0.316 208 G HA3 -0.184 3.776 3.960 0.000 0.000 0.316 208 G C -0.826 174.145 174.900 0.118 0.000 1.270 208 G CA -0.849 44.349 45.100 0.163 0.000 0.982 208 G HN 0.413 nan 8.290 nan 0.000 0.506 209 K N -1.166 119.262 120.400 0.048 0.000 2.107 209 K HA 0.486 4.806 4.320 0.000 0.000 0.251 209 K C 0.093 176.746 176.600 0.088 0.000 1.012 209 K CA -0.239 56.035 56.287 -0.021 0.000 0.920 209 K CB 1.012 33.444 32.500 -0.113 0.000 1.033 209 K HN 0.551 nan 8.250 nan 0.000 0.478 210 c N 3.651 122.265 118.600 0.022 0.000 2.482 210 c HA 0.298 4.868 4.570 0.000 0.000 0.378 210 c C 0.542 174.711 174.090 0.132 0.000 1.284 210 c CA -0.724 55.654 56.329 0.081 0.000 1.826 210 c CB -1.648 40.847 42.510 -0.025 0.000 2.473 210 c HN 0.610 nan 8.230 nan 0.000 0.562 211 I N 0.822 121.533 120.570 0.234 0.000 2.707 211 I HA 0.541 4.712 4.170 0.000 0.000 0.309 211 I C -0.182 176.012 176.117 0.130 0.000 1.001 211 I CA -0.743 60.631 61.300 0.123 0.000 1.129 211 I CB 1.057 39.105 38.000 0.081 0.000 1.308 211 I HN 0.431 nan 8.210 nan 0.000 0.466 212 K N 3.805 124.255 120.400 0.083 0.000 2.257 212 K HA 0.596 4.916 4.320 0.000 0.000 0.270 212 K C -0.406 176.254 176.600 0.100 0.000 1.098 212 K CA -0.351 55.993 56.287 0.094 0.000 0.943 212 K CB 0.736 33.275 32.500 0.064 0.000 1.316 212 K HN 0.829 nan 8.250 nan 0.000 0.447 213 A N 3.348 126.264 122.820 0.159 0.000 2.302 213 A HA 0.267 4.587 4.320 0.000 0.000 0.285 213 A C 0.464 178.161 177.584 0.189 0.000 1.105 213 A CA -0.431 51.699 52.037 0.155 0.000 0.816 213 A CB 0.654 19.794 19.000 0.232 0.000 1.067 213 A HN 0.693 nan 8.150 nan 0.000 0.489 214 K N 0.231 120.618 120.400 -0.021 0.000 2.244 214 K HA 0.137 4.457 4.320 0.000 0.000 0.200 214 K C 0.583 176.821 176.600 -0.603 0.000 1.052 214 K CA 1.423 57.644 56.287 -0.110 0.000 0.980 214 K CB 0.038 32.479 32.500 -0.098 0.000 0.838 214 K HN 0.861 nan 8.250 nan 0.000 0.481 215 S N -1.679 113.526 115.700 -0.825 0.000 2.705 215 S HA 0.173 4.643 4.470 0.000 0.000 0.280 215 S C 0.939 175.050 174.600 -0.815 0.000 1.174 215 S CA -0.770 56.588 58.200 -1.403 0.000 0.823 215 S CB 0.940 63.708 63.200 -0.721 0.000 1.162 215 S HN 0.116 nan 8.310 nan 0.000 0.487 216 c N 1.636 119.929 118.600 -0.512 0.000 2.413 216 c HA -0.021 4.549 4.570 0.000 0.000 0.292 216 c C 2.441 176.470 174.090 -0.102 0.000 1.435 216 c CA 0.980 57.258 56.329 -0.084 0.000 1.791 216 c CB -1.914 40.606 42.510 0.017 0.000 1.784 216 c HN 0.856 nan 8.230 nan 0.000 0.548 217 E N 0.662 120.766 120.200 -0.160 0.000 2.051 217 E HA -0.196 4.154 4.350 0.000 0.000 0.192 217 E C 1.180 177.726 176.600 -0.091 0.000 0.991 217 E CA 1.142 57.477 56.400 -0.108 0.000 0.799 217 E CB -0.333 29.299 29.700 -0.114 0.000 0.748 217 E HN 0.664 nan 8.360 nan 0.000 0.449 218 D N 0.483 120.822 120.400 -0.101 0.000 2.378 218 D HA 0.038 4.678 4.640 0.000 0.000 0.227 218 D C 0.488 176.728 176.300 -0.101 0.000 1.012 218 D CA 0.598 54.551 54.000 -0.078 0.000 0.905 218 D CB 0.074 40.842 40.800 -0.055 0.000 0.895 218 D HN 0.181 nan 8.370 nan 0.000 0.532 219 I N 1.446 121.946 120.570 -0.117 0.000 2.359 219 I HA 0.086 4.256 4.170 0.000 0.000 0.294 219 I C 0.087 176.100 176.117 -0.174 0.000 0.987 219 I CA -0.691 60.475 61.300 -0.223 0.000 1.225 219 I CB 1.400 39.273 38.000 -0.212 0.000 1.366 219 I HN -0.402 nan 8.210 nan 0.000 0.466 220 Q N 5.602 125.277 119.800 -0.208 0.000 2.466 220 Q HA 0.296 4.636 4.340 0.000 0.000 0.242 220 Q C -0.973 174.985 176.000 -0.070 0.000 1.046 220 Q CA -0.378 55.362 55.803 -0.104 0.000 0.841 220 Q CB 1.492 30.189 28.738 -0.068 0.000 1.193 220 Q HN 0.602 nan 8.270 nan 0.000 0.508 221 c N 2.400 120.979 118.600 -0.035 0.000 2.499 221 c HA 0.417 4.987 4.570 0.000 0.000 0.386 221 c C 1.176 175.281 174.090 0.024 0.000 1.293 221 c CA -0.197 56.138 56.329 0.009 0.000 1.884 221 c CB 0.310 42.831 42.510 0.018 0.000 2.509 221 c HN 0.682 nan 8.230 nan 0.000 0.566 222 T N 1.106 115.687 114.554 0.045 0.000 2.867 222 T HA 0.556 4.906 4.350 0.000 0.000 0.282 222 T C 0.778 175.501 174.700 0.040 0.000 1.000 222 T CA 0.818 62.943 62.100 0.042 0.000 1.042 222 T CB 1.007 69.908 68.868 0.055 0.000 0.973 222 T HN 1.636 nan 8.240 nan 0.000 0.465 223 G N 1.850 110.668 108.800 0.030 0.000 2.140 223 G HA2 0.138 4.098 3.960 0.000 0.000 0.211 223 G HA3 0.138 4.098 3.960 0.000 0.000 0.211 223 G C 1.089 176.003 174.900 0.022 0.000 1.013 223 G CA 0.437 45.552 45.100 0.026 0.000 0.705 223 G HN 2.193 nan 8.290 nan 0.000 0.508 224 G N -1.117 107.696 108.800 0.020 0.000 2.168 224 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 224 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 224 G C 0.366 175.278 174.900 0.020 0.000 0.997 224 G CA 1.332 46.443 45.100 0.018 0.000 0.708 224 G HN 1.010 nan 8.290 nan 0.000 0.520 225 K N -0.017 120.398 120.400 0.024 0.000 2.098 225 K HA 0.580 4.900 4.320 0.000 0.000 0.261 225 K C 0.514 177.131 176.600 0.027 0.000 0.987 225 K CA -0.444 55.859 56.287 0.028 0.000 0.916 225 K CB 1.181 33.703 32.500 0.036 0.000 1.039 225 K HN 0.155 nan 8.250 nan 0.000 0.455 226 K N 0.456 120.873 120.400 0.029 0.000 2.185 226 K HA 0.314 4.634 4.320 0.000 0.000 0.240 226 K C -0.770 175.854 176.600 0.040 0.000 0.983 226 K CA -0.776 55.529 56.287 0.030 0.000 0.873 226 K CB 1.755 34.273 32.500 0.030 0.000 1.118 226 K HN 0.517 nan 8.250 nan 0.000 0.441 227 c N 3.105 121.732 118.600 0.045 0.000 2.369 227 c HA 0.532 5.103 4.570 0.000 0.000 0.358 227 c C -0.575 173.570 174.090 0.091 0.000 1.274 227 c CA -0.567 55.803 56.329 0.067 0.000 1.935 227 c CB -1.073 41.476 42.510 0.065 0.000 2.431 227 c HN 0.543 nan 8.230 nan 0.000 0.545 228 L N 6.301 127.581 121.223 0.095 0.000 2.365 228 L HA 0.615 4.955 4.340 0.000 0.000 0.273 228 L C -0.425 176.514 176.870 0.114 0.000 1.000 228 L CA -0.505 54.394 54.840 0.098 0.000 0.819 228 L CB 1.547 43.633 42.059 0.045 0.000 1.284 228 L HN 0.711 nan 8.230 nan 0.000 0.418 229 W N 3.263 124.507 121.300 -0.093 0.000 2.689 229 W HA 0.325 4.986 4.660 0.000 0.000 0.340 229 W C -1.315 175.035 176.519 -0.281 0.000 1.060 229 W CA -0.275 56.923 57.345 -0.245 0.000 1.218 229 W CB 2.215 31.414 29.460 -0.434 0.000 1.410 229 W HN 0.447 nan 8.180 nan 0.000 0.528 230 D N 3.928 123.747 120.400 -0.969 0.000 2.453 230 D HA 0.185 4.825 4.640 0.000 0.000 0.238 230 D C 0.305 176.319 176.300 -0.477 0.000 1.088 230 D CA -0.455 53.249 54.000 -0.494 0.000 0.854 230 D CB 0.427 40.993 40.800 -0.390 0.000 1.076 230 D HN 0.191 nan 8.370 nan 0.000 0.533 231 F N 2.462 122.504 119.950 0.153 0.000 2.604 231 F HA -0.003 4.524 4.527 0.000 0.000 0.298 231 F C 2.303 178.180 175.800 0.128 0.000 1.131 231 F CA 0.367 58.527 58.000 0.267 0.000 1.457 231 F CB 0.132 39.286 39.000 0.257 0.000 1.095 231 F HN 0.272 nan 8.300 nan 0.000 0.574 232 K N 0.251 120.755 120.400 0.174 0.000 2.186 232 K HA 0.038 4.359 4.320 0.000 0.000 0.202 232 K C 1.455 178.078 176.600 0.038 0.000 1.052 232 K CA 1.086 57.435 56.287 0.105 0.000 0.965 232 K CB -0.255 32.288 32.500 0.073 0.000 0.746 232 K HN 0.132 nan 8.250 nan 0.000 0.457 233 V N -0.472 119.418 119.914 -0.040 0.000 3.661 233 V HA 0.249 4.369 4.120 0.000 0.000 0.271 233 V C 0.750 176.779 176.094 -0.108 0.000 1.315 233 V CA 0.496 62.748 62.300 -0.080 0.000 1.072 233 V CB 0.289 32.037 31.823 -0.126 0.000 0.830 233 V HN 0.548 nan 8.190 nan 0.000 0.443 234 G N 1.602 110.323 108.800 -0.133 0.000 2.225 234 G HA2 -0.252 3.709 3.960 0.000 0.000 0.264 234 G HA3 -0.252 3.709 3.960 0.000 0.000 0.264 234 G C 0.066 174.756 174.900 -0.349 0.000 1.060 234 G CA 0.336 45.411 45.100 -0.042 0.000 0.833 234 G HN 0.493 nan 8.290 nan 0.000 0.498 235 R N -1.246 118.635 120.500 -1.031 0.000 2.774 235 R HA 0.674 5.015 4.340 0.000 0.000 0.272 235 R C 0.342 175.666 176.300 -1.627 0.000 1.000 235 R CA -0.336 55.099 56.100 -1.108 0.000 0.906 235 R CB 1.676 31.697 30.300 -0.466 0.000 1.227 235 R HN 0.402 nan 8.270 nan 0.000 0.468 236 G N 0.327 108.640 108.800 -0.811 0.000 2.471 236 G HA2 0.681 4.642 3.960 0.000 0.000 0.332 236 G HA3 0.681 4.642 3.960 0.000 0.000 0.332 236 G C -1.235 173.660 174.900 -0.009 0.000 1.176 236 G CA -0.442 44.498 45.100 -0.267 0.000 0.949 236 G HN 0.466 nan 8.290 nan 0.000 0.488 237 R N -0.670 119.866 120.500 0.059 0.000 2.594 237 R HA 0.431 4.772 4.340 0.000 0.000 0.265 237 R C -1.676 174.688 176.300 0.107 0.000 1.070 237 R CA -0.585 55.577 56.100 0.103 0.000 0.909 237 R CB 1.406 31.709 30.300 0.004 0.000 1.243 237 R HN 0.591 nan 8.270 nan 0.000 0.455 238 c N 2.199 120.879 118.600 0.133 0.000 2.330 238 c HA 0.728 5.298 4.570 0.000 0.000 0.344 238 c C -0.230 173.896 174.090 0.061 0.000 1.273 238 c CA -0.121 56.264 56.329 0.094 0.000 1.879 238 c CB 0.914 43.494 42.510 0.117 0.000 2.376 238 c HN 0.726 nan 8.230 nan 0.000 0.534 239 S N 1.974 117.700 115.700 0.043 0.000 2.595 239 S HA 0.601 5.071 4.470 0.000 0.000 0.281 239 S C -0.918 173.696 174.600 0.023 0.000 1.117 239 S CA -0.594 57.622 58.200 0.028 0.000 0.873 239 S CB 1.025 64.236 63.200 0.018 0.000 1.108 239 S HN 0.568 nan 8.310 nan 0.000 0.477 240 L N 1.055 122.288 121.223 0.017 0.000 2.349 240 L HA 0.335 4.675 4.340 0.000 0.000 0.275 240 L C -0.234 176.643 176.870 0.012 0.000 1.115 240 L CA -0.257 54.592 54.840 0.015 0.000 0.820 240 L CB 0.678 42.744 42.059 0.011 0.000 1.135 240 L HN 0.806 nan 8.230 nan 0.000 0.445 241 c N 0.849 119.457 118.600 0.013 0.000 3.101 241 c HA 0.101 4.671 4.570 0.000 0.000 0.253 241 c C 1.342 175.439 174.090 0.012 0.000 1.754 241 c CA -0.672 55.664 56.329 0.012 0.000 1.756 241 c CB -0.791 41.729 42.510 0.016 0.000 3.227 241 c HN 0.862 nan 8.230 nan 0.000 0.483 242 D N -0.166 120.241 120.400 0.011 0.000 2.354 242 D HA -0.022 4.618 4.640 0.000 0.000 0.209 242 D C 0.473 176.779 176.300 0.011 0.000 1.015 242 D CA 0.307 54.314 54.000 0.011 0.000 0.867 242 D CB -0.165 40.642 40.800 0.011 0.000 0.933 242 D HN 0.377 nan 8.370 nan 0.000 0.520 243 E N 0.040 120.246 120.200 0.009 0.000 2.508 243 E HA 0.044 4.394 4.350 0.000 0.000 0.266 243 E C 1.315 177.922 176.600 0.012 0.000 1.010 243 E CA 0.329 56.734 56.400 0.009 0.000 0.955 243 E CB 1.272 30.977 29.700 0.007 0.000 0.946 243 E HN 0.342 nan 8.360 nan 0.000 0.454 244 L N 1.574 122.804 121.223 0.012 0.000 2.357 244 L HA 0.017 4.357 4.340 0.000 0.000 0.211 244 L C 1.458 178.338 176.870 0.017 0.000 1.075 244 L CA 0.754 55.602 54.840 0.015 0.000 0.830 244 L CB -0.949 41.118 42.059 0.013 0.000 0.996 244 L HN 0.842 nan 8.230 nan 0.000 0.467 245 c N -0.152 118.458 118.600 0.017 0.000 4.591 245 c HA -0.024 4.547 4.570 0.000 0.000 0.308 245 c C -1.349 172.754 174.090 0.020 0.000 1.258 245 c CA -1.411 54.931 56.329 0.021 0.000 2.128 245 c CB -3.092 39.435 42.510 0.028 0.000 1.231 245 c HN 0.838 nan 8.230 nan 0.000 0.742 246 P HA 0.220 nan 4.420 nan 0.000 0.266 246 P C 0.361 177.671 177.300 0.016 0.000 1.195 246 P CA 0.613 63.722 63.100 0.016 0.000 0.768 246 P CB 0.560 32.267 31.700 0.013 0.000 0.838 247 D N 1.054 121.463 120.400 0.015 0.000 2.478 247 D HA 0.189 4.829 4.640 0.000 0.000 0.234 247 D C -0.110 176.198 176.300 0.014 0.000 1.154 247 D CA 0.723 54.732 54.000 0.015 0.000 0.874 247 D CB 0.095 40.903 40.800 0.013 0.000 1.198 247 D HN 0.337 nan 8.370 nan 0.000 0.455 248 S N 0.684 116.393 115.700 0.015 0.000 2.756 248 S HA 0.091 4.561 4.470 0.000 0.000 0.295 248 S C -0.143 174.466 174.600 0.014 0.000 0.945 248 S CA -0.850 57.358 58.200 0.014 0.000 0.838 248 S CB 1.354 64.563 63.200 0.014 0.000 1.042 248 S HN 0.291 nan 8.310 nan 0.000 0.467 249 K N 1.632 122.040 120.400 0.013 0.000 2.373 249 K HA 0.269 4.590 4.320 0.000 0.000 0.202 249 K C 1.471 178.079 176.600 0.013 0.000 1.025 249 K CA 0.297 56.591 56.287 0.013 0.000 1.115 249 K CB 0.144 32.650 32.500 0.010 0.000 0.858 249 K HN 0.640 nan 8.250 nan 0.000 0.525 250 S N 0.017 115.725 115.700 0.013 0.000 2.720 250 S HA 0.029 4.499 4.470 0.000 0.000 0.222 250 S C -0.228 174.381 174.600 0.016 0.000 0.958 250 S CA -0.343 57.865 58.200 0.013 0.000 0.943 250 S CB -0.296 62.911 63.200 0.012 0.000 0.779 250 S HN 0.023 nan 8.310 nan 0.000 0.526 251 D N 2.826 123.237 120.400 0.018 0.000 2.339 251 D HA 0.222 4.862 4.640 0.000 0.000 0.256 251 D C -0.301 176.012 176.300 0.023 0.000 1.214 251 D CA 0.278 54.292 54.000 0.023 0.000 0.877 251 D CB 0.890 41.705 40.800 0.026 0.000 1.111 251 D HN 0.502 nan 8.370 nan 0.000 0.478 252 E N 3.462 123.677 120.200 0.025 0.000 2.261 252 E HA 0.222 4.572 4.350 0.000 0.000 0.239 252 E C -2.103 174.517 176.600 0.034 0.000 0.991 252 E CA -1.782 54.633 56.400 0.025 0.000 0.847 252 E CB 0.715 30.428 29.700 0.022 0.000 1.223 252 E HN 0.215 nan 8.360 nan 0.000 0.446 253 P HA -0.125 nan 4.420 nan 0.000 0.269 253 P C -0.434 176.903 177.300 0.061 0.000 1.205 253 P CA 0.062 63.194 63.100 0.054 0.000 0.780 253 P CB 0.486 32.212 31.700 0.042 0.000 0.858 254 V N -1.326 118.644 119.914 0.094 0.000 3.074 254 V HA 0.559 4.680 4.120 0.000 0.000 0.314 254 V C -0.568 175.609 176.094 0.138 0.000 1.117 254 V CA -0.905 61.455 62.300 0.099 0.000 1.014 254 V CB 1.971 33.848 31.823 0.090 0.000 1.057 254 V HN 0.694 nan 8.190 nan 0.000 0.438 255 c N 2.590 121.257 118.600 0.112 0.000 2.271 255 c HA 0.854 5.424 4.570 0.000 0.000 0.323 255 c C 0.832 175.001 174.090 0.133 0.000 1.245 255 c CA 0.138 56.540 56.329 0.122 0.000 1.548 255 c CB -0.699 41.852 42.510 0.070 0.000 2.214 255 c HN 1.333 nan 8.230 nan 0.000 0.477 256 A N 4.500 127.449 122.820 0.215 0.000 2.280 256 A HA 0.454 4.774 4.320 0.000 0.000 0.268 256 A C 1.436 179.080 177.584 0.099 0.000 1.111 256 A CA 0.130 52.246 52.037 0.132 0.000 0.814 256 A CB 0.133 19.196 19.000 0.104 0.000 1.093 256 A HN 0.955 nan 8.150 nan 0.000 0.498 257 S N 0.227 115.959 115.700 0.054 0.000 2.441 257 S HA -0.179 4.291 4.470 0.000 0.000 0.242 257 S C 1.192 175.836 174.600 0.074 0.000 1.018 257 S CA 1.850 60.080 58.200 0.050 0.000 0.988 257 S CB -0.389 62.830 63.200 0.031 0.000 0.778 257 S HN 0.879 nan 8.310 nan 0.000 0.498 258 D N -0.031 120.434 120.400 0.108 0.000 2.349 258 D HA 0.033 4.673 4.640 0.000 0.000 0.214 258 D C -0.163 176.201 176.300 0.106 0.000 1.063 258 D CA -0.100 53.968 54.000 0.114 0.000 0.847 258 D CB -0.627 40.260 40.800 0.144 0.000 0.933 258 D HN 0.095 nan 8.370 nan 0.000 0.513 259 N N 0.109 118.876 118.700 0.111 0.000 2.753 259 N HA -0.119 4.621 4.740 0.000 0.000 0.252 259 N C -1.039 174.509 175.510 0.062 0.000 1.071 259 N CA 0.936 54.034 53.050 0.080 0.000 0.690 259 N CB -1.343 37.174 38.487 0.050 0.000 0.906 259 N HN 0.543 nan 8.380 nan 0.000 0.552 260 A N 0.437 123.312 122.820 0.092 0.000 2.385 260 A HA 0.556 4.877 4.320 0.000 0.000 0.290 260 A C 0.574 178.054 177.584 -0.173 0.000 1.094 260 A CA -0.302 51.685 52.037 -0.083 0.000 0.729 260 A CB 0.791 19.701 19.000 -0.150 0.000 1.194 260 A HN 0.313 nan 8.150 nan 0.000 0.442 261 T N 0.753 115.207 114.554 -0.167 0.000 2.829 261 T HA 0.379 4.729 4.350 0.000 0.000 0.293 261 T C -0.401 174.147 174.700 -0.253 0.000 0.970 261 T CA 0.594 62.633 62.100 -0.102 0.000 1.168 261 T CB -0.542 68.284 68.868 -0.069 0.000 0.911 261 T HN 0.337 nan 8.240 nan 0.000 0.535 262 Y N 1.757 122.065 120.300 0.013 0.000 2.361 262 Y HA 0.555 5.105 4.550 0.000 0.000 0.332 262 Y C 1.611 177.518 175.900 0.012 0.000 1.101 262 Y CA -0.734 57.374 58.100 0.014 0.000 1.137 262 Y CB 1.235 39.705 38.460 0.016 0.000 1.207 262 Y HN 0.796 nan 8.280 nan 0.000 0.463 263 A N 2.134 125.030 122.820 0.125 0.000 1.903 263 A HA -0.115 4.205 4.320 0.000 0.000 0.219 263 A C 0.694 178.329 177.584 0.085 0.000 1.191 263 A CA 2.208 54.292 52.037 0.078 0.000 0.638 263 A CB -0.657 18.382 19.000 0.066 0.000 0.823 263 A HN 0.713 nan 8.150 nan 0.000 0.451 264 S N -3.507 112.258 115.700 0.109 0.000 2.588 264 S HA 0.435 4.905 4.470 0.000 0.000 0.269 264 S C 0.156 174.799 174.600 0.071 0.000 1.157 264 S CA 0.161 58.407 58.200 0.076 0.000 0.824 264 S CB 1.406 64.636 63.200 0.050 0.000 1.126 264 S HN 0.372 nan 8.310 nan 0.000 0.464 265 E N -0.038 120.186 120.200 0.041 0.000 2.114 265 E HA -0.245 4.105 4.350 0.000 0.000 0.199 265 E C 1.994 178.589 176.600 -0.008 0.000 1.008 265 E CA 2.110 58.515 56.400 0.009 0.000 0.810 265 E CB -0.320 29.383 29.700 0.005 0.000 0.739 265 E HN 0.674 nan 8.360 nan 0.000 0.456 266 c N 0.115 118.721 118.600 0.010 0.000 2.413 266 c HA -0.067 4.504 4.570 0.000 0.000 0.276 266 c C 2.867 176.962 174.090 0.008 0.000 1.236 266 c CA 1.472 57.805 56.329 0.007 0.000 1.735 266 c CB -1.280 41.240 42.510 0.017 0.000 2.031 266 c HN 0.626 nan 8.230 nan 0.000 0.474 267 A N -0.083 122.761 122.820 0.039 0.000 2.015 267 A HA -0.110 4.210 4.320 0.000 0.000 0.219 267 A C 2.263 179.867 177.584 0.034 0.000 1.163 267 A CA 1.714 53.798 52.037 0.078 0.000 0.646 267 A CB -0.782 18.303 19.000 0.142 0.000 0.806 267 A HN 0.768 nan 8.150 nan 0.000 0.448 268 M N -0.227 119.315 119.600 -0.097 0.000 2.117 268 M HA -0.170 4.310 4.480 0.000 0.000 0.262 268 M C 1.685 177.781 176.300 -0.340 0.000 1.065 268 M CA 1.938 56.938 55.300 -0.499 0.000 1.114 268 M CB -0.233 32.149 32.600 -0.364 0.000 1.361 268 M HN 0.332 nan 8.290 nan 0.000 0.408 269 K N -0.183 120.125 120.400 -0.154 0.000 2.217 269 K HA -0.094 4.226 4.320 0.000 0.000 0.202 269 K C 1.789 178.358 176.600 -0.051 0.000 1.051 269 K CA 1.001 57.232 56.287 -0.092 0.000 0.952 269 K CB -0.117 32.351 32.500 -0.053 0.000 0.736 269 K HN 0.540 nan 8.250 nan 0.000 0.453 270 E N 1.161 121.345 120.200 -0.026 0.000 2.007 270 E HA -0.203 4.148 4.350 0.000 0.000 0.194 270 E C 2.125 178.733 176.600 0.013 0.000 0.999 270 E CA 1.088 57.494 56.400 0.009 0.000 0.811 270 E CB -0.143 29.579 29.700 0.037 0.000 0.762 270 E HN 0.279 nan 8.360 nan 0.000 0.450 271 A N 1.768 124.599 122.820 0.019 0.000 1.873 271 A HA -0.341 3.979 4.320 0.000 0.000 0.219 271 A C 2.446 180.040 177.584 0.017 0.000 1.269 271 A CA 2.913 54.981 52.037 0.050 0.000 0.671 271 A CB -1.365 17.679 19.000 0.073 0.000 0.842 271 A HN 0.392 nan 8.150 nan 0.000 0.460 272 A N -1.370 121.422 122.820 -0.047 0.000 1.896 272 A HA -0.295 4.025 4.320 0.000 0.000 0.220 272 A C 2.401 179.999 177.584 0.023 0.000 1.206 272 A CA 2.230 54.259 52.037 -0.013 0.000 0.647 272 A CB -1.609 17.362 19.000 -0.049 0.000 0.828 272 A HN 0.763 nan 8.150 nan 0.000 0.455 273 c N -0.191 118.415 118.600 0.011 0.000 2.398 273 c HA -0.144 4.426 4.570 0.000 0.000 0.276 273 c C 3.476 177.588 174.090 0.037 0.000 1.222 273 c CA 1.752 58.096 56.329 0.025 0.000 1.746 273 c CB -1.408 41.112 42.510 0.016 0.000 2.039 273 c HN 0.830 nan 8.230 nan 0.000 0.470 274 S N 1.169 116.892 115.700 0.038 0.000 2.383 274 S HA -0.144 4.326 4.470 0.000 0.000 0.227 274 S C 1.696 176.328 174.600 0.053 0.000 1.026 274 S CA 1.737 59.963 58.200 0.043 0.000 0.981 274 S CB -0.700 62.527 63.200 0.045 0.000 0.818 274 S HN 0.758 nan 8.310 nan 0.000 0.472 275 S N 0.444 116.183 115.700 0.064 0.000 2.548 275 S HA 0.415 4.885 4.470 0.000 0.000 0.215 275 S C 1.578 176.239 174.600 0.102 0.000 0.976 275 S CA 0.512 58.760 58.200 0.079 0.000 0.908 275 S CB -0.663 62.591 63.200 0.091 0.000 0.781 275 S HN 1.516 nan 8.310 nan 0.000 0.519 276 G N 0.316 109.174 108.800 0.097 0.000 2.179 276 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 276 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 276 G C -0.059 174.952 174.900 0.185 0.000 1.010 276 G CA 0.329 45.502 45.100 0.122 0.000 0.736 276 G HN 0.852 nan 8.290 nan 0.000 0.513 277 V N 0.689 120.706 119.914 0.172 0.000 2.588 277 V HA 0.603 4.723 4.120 0.000 0.000 0.304 277 V C 0.464 176.627 176.094 0.115 0.000 1.042 277 V CA -1.026 61.404 62.300 0.217 0.000 0.877 277 V CB 1.790 33.777 31.823 0.274 0.000 0.996 277 V HN 0.482 nan 8.190 nan 0.000 0.425 278 L N 6.340 127.609 121.223 0.078 0.000 2.559 278 L HA 0.265 4.605 4.340 0.000 0.000 0.274 278 L C -0.667 176.205 176.870 0.004 0.000 1.205 278 L CA 1.053 55.900 54.840 0.012 0.000 0.907 278 L CB -0.081 41.952 42.059 -0.042 0.000 1.153 278 L HN 0.554 nan 8.230 nan 0.000 0.490 279 L N 6.059 127.261 121.223 -0.035 0.000 2.372 279 L HA 0.499 4.839 4.340 0.000 0.000 0.274 279 L C -0.127 176.701 176.870 -0.070 0.000 0.988 279 L CA -0.440 54.361 54.840 -0.066 0.000 0.833 279 L CB 1.640 43.599 42.059 -0.167 0.000 1.236 279 L HN 0.696 nan 8.230 nan 0.000 0.410 280 E N 1.644 121.818 120.200 -0.044 0.000 2.285 280 E HA 0.553 4.903 4.350 0.000 0.000 0.254 280 E C -1.042 175.541 176.600 -0.027 0.000 1.011 280 E CA -0.969 55.409 56.400 -0.036 0.000 0.873 280 E CB 2.545 32.230 29.700 -0.025 0.000 1.229 280 E HN 0.174 nan 8.360 nan 0.000 0.422 281 V N 1.815 121.720 119.914 -0.015 0.000 2.465 281 V HA 0.116 4.237 4.120 0.000 0.000 0.279 281 V C 0.879 176.980 176.094 0.012 0.000 1.045 281 V CA 0.008 62.309 62.300 0.001 0.000 0.938 281 V CB 1.304 33.130 31.823 0.004 0.000 0.986 281 V HN 0.648 nan 8.190 nan 0.000 0.467 282 K N 2.690 123.105 120.400 0.026 0.000 2.139 282 K HA 0.243 4.563 4.320 0.000 0.000 0.217 282 K C 0.900 177.515 176.600 0.025 0.000 1.025 282 K CA 0.827 57.130 56.287 0.027 0.000 0.947 282 K CB -0.026 32.497 32.500 0.038 0.000 0.897 282 K HN 0.925 nan 8.250 nan 0.000 0.457 283 H N -0.707 118.381 119.070 0.031 0.000 2.713 283 H HA 0.595 5.151 4.556 0.000 0.000 0.340 283 H C -0.753 174.593 175.328 0.030 0.000 1.271 283 H CA -0.590 55.474 56.048 0.027 0.000 1.306 283 H CB 1.241 31.018 29.762 0.026 0.000 1.839 283 H HN 0.341 nan 8.280 nan 0.000 0.627 284 S N -0.265 115.449 115.700 0.025 0.000 2.451 284 S HA 0.658 5.128 4.470 0.000 0.000 0.301 284 S C 1.026 175.640 174.600 0.025 0.000 1.116 284 S CA 0.179 58.394 58.200 0.025 0.000 1.093 284 S CB 0.886 64.097 63.200 0.019 0.000 1.017 284 S HN 1.780 nan 8.310 nan 0.000 0.482 285 G N 1.873 110.690 108.800 0.028 0.000 1.742 285 G HA2 0.146 4.107 3.960 0.000 0.000 0.185 285 G HA3 0.146 4.107 3.960 0.000 0.000 0.185 285 G C -0.312 174.604 174.900 0.027 0.000 1.174 285 G CA 0.138 45.252 45.100 0.024 0.000 1.276 285 G HN 1.198 nan 8.290 nan 0.000 0.424 286 S N -1.975 113.740 115.700 0.024 0.000 2.588 286 S HA 0.505 4.976 4.470 0.000 0.000 0.269 286 S C -1.315 173.296 174.600 0.019 0.000 1.157 286 S CA 0.312 58.523 58.200 0.019 0.000 0.824 286 S CB 1.314 64.519 63.200 0.008 0.000 1.126 286 S HN 1.299 nan 8.310 nan 0.000 0.464 287 c N 4.312 122.918 118.600 0.010 0.000 2.116 287 c HA 0.537 5.107 4.570 0.000 0.000 0.367 287 c C 0.398 174.489 174.090 0.002 0.000 1.039 287 c CA -0.863 55.472 56.329 0.011 0.000 1.465 287 c CB -2.317 40.196 42.510 0.006 0.000 1.783 287 c HN 0.676 nan 8.230 nan 0.000 0.470 288 N N 0.000 118.703 118.700 0.006 0.000 1.763 288 N HA 0.000 4.740 4.740 0.000 0.000 0.220 288 N CA 0.000 53.051 53.050 0.002 0.000 0.885 288 N CB 0.000 38.489 38.487 0.003 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667