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 1sq0_1_B DATA FIRST_RESID 1 DATA SEQUENCE HPIcEVSKVA SHLEVNcDKR DLTALPPDLP KDTTILHLSE NLLYTFSLAT DATA SEQUENCE LMPYTRLTQL NLDRCELTKL QVDGTLPVLG TLDLSHNQLQ SLPLLGQTLP DATA SEQUENCE ALTVLDVSFN RLTSLPLGAL RGLGELQELY LKGNELKTLP PGLLTPTPKL DATA SEQUENCE EKLSLANNDL TELPAGLLNG LENLDTLLLQ ENSLYTIPKG FFGSHLLPFA DATA SEQUENCE FLHGNPWLcN cEILYFRRWL QDNAENVYVW KQGVDVKAMT SNVASVQcDN DATA SEQUENCE SDKFPVYKYP GKGcP 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.338 175.328 0.017 0.000 0.993 1 H CA 0.000 56.060 56.048 0.021 0.000 1.023 1 H CB 0.000 29.774 29.762 0.020 0.000 1.292 2 P HA 0.290 nan 4.420 nan 0.000 0.257 2 P C 0.835 178.178 177.300 0.071 0.000 1.281 2 P CA 0.255 63.325 63.100 -0.050 0.000 0.826 2 P CB 0.799 32.429 31.700 -0.116 0.000 1.237 3 I N -1.808 118.953 120.570 0.319 0.000 3.739 3 I HA 0.104 4.274 4.170 -0.000 0.000 0.272 3 I C 0.578 176.805 176.117 0.184 0.000 1.167 3 I CA 0.232 61.695 61.300 0.271 0.000 1.386 3 I CB 0.065 38.266 38.000 0.335 0.000 1.490 3 I HN -0.144 nan 8.210 nan 0.000 0.452 4 c N 1.228 119.929 118.600 0.169 0.000 2.349 4 c HA 0.359 4.929 4.570 -0.000 0.000 0.361 4 c C 0.484 174.599 174.090 0.042 0.000 1.189 4 c CA -0.594 55.739 56.329 0.007 0.000 2.155 4 c CB 1.158 43.576 42.510 -0.154 0.000 2.336 4 c HN 0.347 nan 8.230 nan 0.000 0.540 5 E N 0.739 120.951 120.200 0.020 0.000 2.200 5 E HA 0.496 4.845 4.350 -0.000 0.000 0.283 5 E C -1.359 175.251 176.600 0.018 0.000 1.015 5 E CA -0.170 56.248 56.400 0.030 0.000 0.819 5 E CB 0.787 30.502 29.700 0.026 0.000 1.081 5 E HN 0.507 nan 8.360 nan 0.000 0.397 6 V N 3.907 123.838 119.914 0.029 0.000 2.459 6 V HA 0.425 4.544 4.120 -0.000 0.000 0.295 6 V C -0.593 175.515 176.094 0.023 0.000 1.029 6 V CA -0.541 61.770 62.300 0.019 0.000 0.874 6 V CB 1.620 33.464 31.823 0.035 0.000 0.985 6 V HN 0.783 nan 8.190 nan 0.000 0.438 7 S N 2.870 118.580 115.700 0.018 0.000 2.706 7 S HA 0.503 4.973 4.470 -0.000 0.000 0.270 7 S C -0.982 173.634 174.600 0.026 0.000 1.163 7 S CA -1.267 56.947 58.200 0.024 0.000 1.042 7 S CB 1.186 64.401 63.200 0.026 0.000 1.079 7 S HN 0.807 nan 8.310 nan 0.000 0.474 8 K N 1.039 121.458 120.400 0.032 0.000 2.339 8 K HA 0.599 4.919 4.320 -0.000 0.000 0.286 8 K C -0.778 175.850 176.600 0.047 0.000 1.050 8 K CA -0.563 55.749 56.287 0.042 0.000 0.956 8 K CB 0.868 33.392 32.500 0.041 0.000 0.990 8 K HN 0.372 nan 8.250 nan 0.000 0.475 9 V N 3.272 123.226 119.914 0.067 0.000 2.305 9 V HA 0.576 4.696 4.120 -0.000 0.000 0.275 9 V C 0.611 176.747 176.094 0.070 0.000 1.020 9 V CA 0.077 62.416 62.300 0.065 0.000 0.811 9 V CB -0.442 31.427 31.823 0.076 0.000 1.031 9 V HN 1.135 nan 8.190 nan 0.000 0.439 10 A N 4.760 127.606 122.820 0.044 0.000 5.369 10 A HA -0.251 4.069 4.320 -0.000 0.000 0.298 10 A C 1.595 179.199 177.584 0.033 0.000 2.000 10 A CA 1.439 53.492 52.037 0.028 0.000 0.716 10 A CB -1.922 17.085 19.000 0.011 0.000 1.248 10 A HN 1.957 nan 8.150 nan 0.000 0.365 11 S N 0.104 115.808 115.700 0.006 0.000 2.710 11 S HA 0.381 4.850 4.470 -0.000 0.000 0.224 11 S C 0.301 174.941 174.600 0.066 0.000 0.948 11 S CA 0.933 59.136 58.200 0.004 0.000 0.949 11 S CB -0.583 62.587 63.200 -0.050 0.000 0.778 11 S HN 0.841 nan 8.310 nan 0.000 0.498 12 H N -0.253 118.822 119.070 0.009 0.000 2.538 12 H HA 0.574 5.130 4.556 -0.000 0.000 0.353 12 H C -1.572 173.758 175.328 0.003 0.000 1.109 12 H CA -1.116 54.935 56.048 0.005 0.000 1.192 12 H CB 1.565 31.330 29.762 0.005 0.000 1.555 12 H HN 0.173 nan 8.280 nan 0.000 0.518 13 L N 3.789 125.053 121.223 0.069 0.000 2.295 13 L HA 0.247 4.587 4.340 -0.000 0.000 0.281 13 L C -0.407 176.407 176.870 -0.093 0.000 1.018 13 L CA -0.162 54.679 54.840 0.002 0.000 0.841 13 L CB 1.204 43.273 42.059 0.016 0.000 1.218 13 L HN 0.629 nan 8.230 nan 0.000 0.424 14 E N 3.360 123.513 120.200 -0.079 0.000 2.174 14 E HA 0.534 4.884 4.350 -0.000 0.000 0.282 14 E C -1.489 175.051 176.600 -0.101 0.000 0.992 14 E CA -0.601 55.724 56.400 -0.126 0.000 0.803 14 E CB 1.392 31.063 29.700 -0.050 0.000 1.090 14 E HN 0.429 nan 8.360 nan 0.000 0.396 15 V N 5.454 125.261 119.914 -0.178 0.000 2.378 15 V HA 0.243 4.363 4.120 -0.000 0.000 0.288 15 V C -0.244 175.788 176.094 -0.104 0.000 1.016 15 V CA -0.960 61.256 62.300 -0.141 0.000 0.840 15 V CB 1.456 33.160 31.823 -0.198 0.000 0.994 15 V HN 0.622 nan 8.190 nan 0.000 0.431 16 N N 3.638 122.345 118.700 0.012 0.000 2.444 16 N HA 0.292 5.032 4.740 -0.000 0.000 0.262 16 N C -0.369 175.154 175.510 0.021 0.000 0.974 16 N CA -0.294 52.820 53.050 0.105 0.000 0.933 16 N CB 1.633 40.190 38.487 0.117 0.000 1.137 16 N HN 0.709 nan 8.380 nan 0.000 0.498 17 c N 1.918 120.527 118.600 0.015 0.000 2.741 17 c HA 0.303 4.873 4.570 -0.000 0.000 0.267 17 c C -0.136 173.952 174.090 -0.004 0.000 1.549 17 c CA -0.904 55.416 56.329 -0.015 0.000 1.772 17 c CB -1.322 41.158 42.510 -0.049 0.000 2.962 17 c HN 0.534 nan 8.230 nan 0.000 0.514 18 D N 2.323 122.724 120.400 0.002 0.000 2.455 18 D HA 0.097 4.736 4.640 -0.000 0.000 0.241 18 D C 0.448 176.733 176.300 -0.025 0.000 1.138 18 D CA 0.655 54.642 54.000 -0.023 0.000 0.877 18 D CB 0.509 41.278 40.800 -0.052 0.000 1.187 18 D HN 0.444 nan 8.370 nan 0.000 0.451 19 K N 1.746 122.127 120.400 -0.031 0.000 3.777 19 K HA -0.243 4.077 4.320 -0.000 0.000 0.276 19 K C 0.077 176.669 176.600 -0.013 0.000 0.877 19 K CA 0.355 56.626 56.287 -0.027 0.000 0.724 19 K CB -0.809 31.671 32.500 -0.034 0.000 1.589 19 K HN 0.283 nan 8.250 nan 0.000 0.444 20 R N 1.072 121.569 120.500 -0.005 0.000 2.509 20 R HA 0.034 4.374 4.340 -0.000 0.000 0.300 20 R C -0.241 176.068 176.300 0.015 0.000 0.985 20 R CA -0.171 55.934 56.100 0.008 0.000 1.092 20 R CB -0.059 30.251 30.300 0.016 0.000 1.237 20 R HN 0.426 nan 8.270 nan 0.000 0.546 21 D N 0.848 121.254 120.400 0.009 0.000 3.012 21 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 21 D C -0.373 175.947 176.300 0.034 0.000 1.167 21 D CA 0.717 54.728 54.000 0.019 0.000 0.854 21 D CB -1.118 39.697 40.800 0.024 0.000 1.107 21 D HN 0.240 nan 8.370 nan 0.000 0.421 22 L N 0.305 121.547 121.223 0.031 0.000 2.426 22 L HA 0.181 4.521 4.340 -0.000 0.000 0.271 22 L C 2.059 178.967 176.870 0.063 0.000 1.169 22 L CA 0.702 55.571 54.840 0.048 0.000 0.836 22 L CB 0.646 42.731 42.059 0.044 0.000 1.112 22 L HN 0.024 nan 8.230 nan 0.000 0.465 23 T N -1.728 112.879 114.554 0.089 0.000 3.010 23 T HA 0.556 4.905 4.350 -0.000 0.000 0.257 23 T C 0.240 175.019 174.700 0.131 0.000 1.020 23 T CA 0.166 62.344 62.100 0.129 0.000 0.938 23 T CB 0.560 69.520 68.868 0.152 0.000 1.049 23 T HN 0.661 nan 8.240 nan 0.000 0.522 24 A N 0.859 123.745 122.820 0.110 0.000 2.608 24 A HA 0.657 4.976 4.320 -0.000 0.000 0.292 24 A C -1.341 176.311 177.584 0.113 0.000 1.066 24 A CA -1.053 51.048 52.037 0.108 0.000 0.676 24 A CB 0.610 19.650 19.000 0.067 0.000 1.277 24 A HN 0.317 nan 8.150 nan 0.000 0.413 25 L N 1.818 123.118 121.223 0.128 0.000 2.559 25 L HA 0.370 4.710 4.340 -0.000 0.000 0.274 25 L C -2.128 174.795 176.870 0.090 0.000 1.205 25 L CA -0.479 54.443 54.840 0.136 0.000 0.907 25 L CB -0.288 41.858 42.059 0.145 0.000 1.153 25 L HN 0.454 nan 8.230 nan 0.000 0.490 26 P HA 0.215 nan 4.420 nan 0.000 0.271 26 P C -2.568 174.821 177.300 0.149 0.000 1.216 26 P CA -0.762 62.401 63.100 0.105 0.000 0.771 26 P CB 0.129 31.856 31.700 0.045 0.000 0.864 27 P HA 0.137 nan 4.420 nan 0.000 0.278 27 P C -0.617 176.846 177.300 0.272 0.000 1.258 27 P CA -0.082 63.131 63.100 0.188 0.000 0.811 27 P CB 0.586 32.356 31.700 0.117 0.000 1.063 28 D N -1.013 119.523 120.400 0.226 0.000 2.746 28 D HA -0.135 4.505 4.640 -0.000 0.000 0.236 28 D C -0.120 176.385 176.300 0.342 0.000 1.129 28 D CA 0.734 54.867 54.000 0.221 0.000 0.691 28 D CB -1.789 39.087 40.800 0.127 0.000 1.077 28 D HN 0.362 nan 8.370 nan 0.000 0.432 29 L N 0.823 122.256 121.223 0.351 0.000 2.397 29 L HA 0.256 4.595 4.340 -0.000 0.000 0.271 29 L C -1.275 175.793 176.870 0.331 0.000 1.148 29 L CA -1.493 53.489 54.840 0.236 0.000 0.825 29 L CB 0.200 42.243 42.059 -0.027 0.000 1.117 29 L HN -0.192 nan 8.230 nan 0.000 0.456 30 P HA -0.092 nan 4.420 nan 0.000 0.261 30 P C -0.212 177.238 177.300 0.250 0.000 1.165 30 P CA -0.044 63.162 63.100 0.177 0.000 0.759 30 P CB 0.500 32.264 31.700 0.106 0.000 0.772 31 K N 1.952 122.452 120.400 0.166 0.000 2.280 31 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 31 K C 0.603 177.291 176.600 0.147 0.000 1.047 31 K CA 1.319 57.677 56.287 0.118 0.000 0.942 31 K CB -0.333 32.175 32.500 0.012 0.000 0.739 31 K HN 0.456 nan 8.250 nan 0.000 0.457 32 D N 0.289 120.762 120.400 0.123 0.000 2.342 32 D HA 0.004 4.644 4.640 -0.000 0.000 0.221 32 D C -0.364 175.990 176.300 0.090 0.000 1.101 32 D CA 0.147 54.205 54.000 0.097 0.000 0.837 32 D CB 0.028 40.869 40.800 0.068 0.000 0.938 32 D HN -0.069 nan 8.370 nan 0.000 0.508 33 T N 0.383 115.001 114.554 0.108 0.000 2.822 33 T HA 0.042 4.391 4.350 -0.000 0.000 0.288 33 T C 1.572 176.258 174.700 -0.024 0.000 0.991 33 T CA 0.647 62.748 62.100 0.002 0.000 1.176 33 T CB 0.791 69.601 68.868 -0.097 0.000 0.951 33 T HN 0.232 nan 8.240 nan 0.000 0.526 34 T N 0.451 114.953 114.554 -0.088 0.000 2.990 34 T HA 0.373 4.722 4.350 -0.000 0.000 0.250 34 T C 0.482 175.025 174.700 -0.262 0.000 1.041 34 T CA -0.071 61.959 62.100 -0.117 0.000 1.010 34 T CB 0.235 69.071 68.868 -0.053 0.000 1.003 34 T HN 0.523 nan 8.240 nan 0.000 0.499 35 I N 1.641 122.013 120.570 -0.329 0.000 2.512 35 I HA 0.513 4.682 4.170 -0.000 0.000 0.287 35 I C -1.809 174.024 176.117 -0.473 0.000 1.069 35 I CA -1.217 59.840 61.300 -0.405 0.000 1.056 35 I CB 2.602 40.323 38.000 -0.465 0.000 1.229 35 I HN 0.033 nan 8.210 nan 0.000 0.429 36 L N 6.892 127.832 121.223 -0.471 0.000 2.349 36 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 36 L C -1.028 175.579 176.870 -0.438 0.000 0.996 36 L CA -0.194 54.380 54.840 -0.444 0.000 0.825 36 L CB 0.944 42.810 42.059 -0.322 0.000 1.243 36 L HN 0.409 nan 8.230 nan 0.000 0.412 37 H N 7.248 126.239 119.070 -0.132 0.000 2.541 37 H HA 0.413 4.968 4.556 -0.000 0.000 0.316 37 H C 0.028 175.287 175.328 -0.116 0.000 1.043 37 H CA -0.331 55.648 56.048 -0.115 0.000 1.232 37 H CB 1.799 31.505 29.762 -0.093 0.000 1.406 37 H HN 0.661 nan 8.280 nan 0.000 0.469 38 L N 1.692 122.904 121.223 -0.018 0.000 3.069 38 L HA 0.104 4.444 4.340 -0.000 0.000 0.271 38 L C 0.451 177.287 176.870 -0.056 0.000 1.201 38 L CA -0.113 54.693 54.840 -0.057 0.000 1.015 38 L CB 0.432 42.418 42.059 -0.120 0.000 1.371 38 L HN 0.333 nan 8.230 nan 0.000 0.574 39 S N 0.099 115.776 115.700 -0.038 0.000 2.566 39 S HA 0.020 4.490 4.470 -0.000 0.000 0.280 39 S C 0.523 175.090 174.600 -0.055 0.000 1.343 39 S CA -0.360 57.809 58.200 -0.051 0.000 1.036 39 S CB 0.478 63.648 63.200 -0.051 0.000 0.866 39 S HN 0.365 nan 8.310 nan 0.000 0.526 40 E N 0.355 120.517 120.200 -0.063 0.000 2.252 40 E HA -0.226 4.124 4.350 -0.000 0.000 0.218 40 E C -0.475 176.090 176.600 -0.058 0.000 1.253 40 E CA 0.308 56.668 56.400 -0.066 0.000 0.705 40 E CB -1.247 28.412 29.700 -0.068 0.000 1.172 40 E HN 0.530 nan 8.360 nan 0.000 0.369 41 N N -0.175 118.487 118.700 -0.063 0.000 2.545 41 N HA 0.421 5.161 4.740 -0.000 0.000 0.289 41 N C -0.101 175.355 175.510 -0.089 0.000 1.279 41 N CA -0.671 52.349 53.050 -0.051 0.000 0.824 41 N CB 0.966 39.435 38.487 -0.029 0.000 1.395 41 N HN 0.011 nan 8.380 nan 0.000 0.526 42 L N 1.921 123.101 121.223 -0.071 0.000 2.865 42 L HA 0.374 4.714 4.340 -0.000 0.000 0.233 42 L C -0.393 176.370 176.870 -0.179 0.000 1.320 42 L CA -0.051 54.695 54.840 -0.158 0.000 1.225 42 L CB -0.468 41.596 42.059 0.008 0.000 1.542 42 L HN 0.150 nan 8.230 nan 0.000 0.432 43 L N 0.001 121.111 121.223 -0.188 0.000 2.259 43 L HA 0.217 4.557 4.340 -0.000 0.000 0.288 43 L C 0.458 177.243 176.870 -0.141 0.000 1.051 43 L CA -0.487 54.328 54.840 -0.042 0.000 0.824 43 L CB 0.488 42.585 42.059 0.064 0.000 1.206 43 L HN 0.267 nan 8.230 nan 0.000 0.429 44 Y N 0.643 120.984 120.300 0.068 0.000 2.519 44 Y HA 0.047 4.597 4.550 -0.000 0.000 0.287 44 Y C 1.428 177.369 175.900 0.069 0.000 1.128 44 Y CA 0.208 58.342 58.100 0.057 0.000 1.282 44 Y CB 0.423 38.907 38.460 0.041 0.000 1.027 44 Y HN 0.573 nan 8.280 nan 0.000 0.551 45 T N -1.088 113.599 114.554 0.222 0.000 2.894 45 T HA 0.542 4.892 4.350 -0.000 0.000 0.309 45 T C -1.984 172.850 174.700 0.224 0.000 1.208 45 T CA -0.591 61.616 62.100 0.179 0.000 1.016 45 T CB 1.024 69.968 68.868 0.128 0.000 1.192 45 T HN -0.080 nan 8.240 nan 0.000 0.491 46 F N 1.826 121.798 119.950 0.037 0.000 2.628 46 F HA 0.661 5.188 4.527 -0.000 0.000 0.309 46 F C -0.936 174.879 175.800 0.024 0.000 1.108 46 F CA -0.467 57.549 58.000 0.027 0.000 0.971 46 F CB 2.234 41.243 39.000 0.014 0.000 1.279 46 F HN 0.526 nan 8.300 nan 0.000 0.441 47 S N 5.593 120.979 115.700 -0.522 0.000 2.552 47 S HA 0.460 4.930 4.470 -0.000 0.000 0.314 47 S C 0.724 175.220 174.600 -0.174 0.000 1.099 47 S CA -0.714 57.357 58.200 -0.216 0.000 1.070 47 S CB 0.961 64.040 63.200 -0.201 0.000 0.998 47 S HN 0.773 nan 8.310 nan 0.000 0.474 48 L N 3.941 125.236 121.223 0.120 0.000 2.131 48 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 48 L C 2.808 179.734 176.870 0.094 0.000 1.092 48 L CA 1.492 56.449 54.840 0.194 0.000 0.759 48 L CB -0.759 41.394 42.059 0.156 0.000 0.903 48 L HN 0.823 nan 8.230 nan 0.000 0.435 49 A N 0.539 123.376 122.820 0.028 0.000 1.986 49 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 49 A C 2.340 179.932 177.584 0.013 0.000 1.171 49 A CA 2.243 54.290 52.037 0.016 0.000 0.640 49 A CB -1.006 17.990 19.000 -0.006 0.000 0.811 49 A HN 0.551 nan 8.150 nan 0.000 0.451 50 T N -2.195 112.340 114.554 -0.032 0.000 3.077 50 T HA 0.072 4.422 4.350 -0.000 0.000 0.269 50 T C 1.262 176.034 174.700 0.122 0.000 1.146 50 T CA 1.236 63.327 62.100 -0.015 0.000 1.091 50 T CB -0.360 68.427 68.868 -0.135 0.000 0.892 50 T HN 0.358 nan 8.240 nan 0.000 0.533 51 L N -0.740 120.586 121.223 0.172 0.000 2.616 51 L HA 0.384 4.724 4.340 -0.000 0.000 0.229 51 L C 2.443 179.474 176.870 0.269 0.000 1.110 51 L CA -0.099 54.935 54.840 0.323 0.000 0.884 51 L CB -0.315 41.899 42.059 0.258 0.000 1.115 51 L HN 0.224 nan 8.230 nan 0.000 0.481 52 M N 0.422 120.095 119.600 0.122 0.000 2.195 52 M HA -0.177 4.302 4.480 -0.000 0.000 0.260 52 M C -0.406 175.891 176.300 -0.004 0.000 1.066 52 M CA 2.054 57.389 55.300 0.058 0.000 1.089 52 M CB -1.384 31.230 32.600 0.023 0.000 1.377 52 M HN 0.100 nan 8.290 nan 0.000 0.411 53 P HA -0.144 nan 4.420 nan 0.000 0.219 53 P C -0.293 176.763 177.300 -0.406 0.000 1.146 53 P CA 1.168 64.078 63.100 -0.316 0.000 0.808 53 P CB -0.147 31.246 31.700 -0.511 0.000 0.779 54 Y N -0.326 119.983 120.300 0.014 0.000 2.724 54 Y HA 0.137 4.687 4.550 -0.000 0.000 0.332 54 Y C 1.615 177.522 175.900 0.011 0.000 1.276 54 Y CA -0.363 57.743 58.100 0.011 0.000 1.597 54 Y CB -0.969 37.495 38.460 0.007 0.000 1.584 54 Y HN -0.074 nan 8.280 nan 0.000 0.478 55 T N -2.609 111.987 114.554 0.071 0.000 3.219 55 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 55 T C 1.583 176.324 174.700 0.069 0.000 1.178 55 T CA 0.933 63.067 62.100 0.056 0.000 1.057 55 T CB -0.085 68.797 68.868 0.023 0.000 0.919 55 T HN 0.389 nan 8.240 nan 0.000 0.545 56 R N -0.982 119.576 120.500 0.097 0.000 2.446 56 R HA 0.465 4.805 4.340 -0.000 0.000 0.254 56 R C -0.026 176.318 176.300 0.074 0.000 0.918 56 R CA -0.458 55.692 56.100 0.083 0.000 1.069 56 R CB -0.048 30.303 30.300 0.085 0.000 1.194 56 R HN 0.342 nan 8.270 nan 0.000 0.534 57 L N 1.417 122.687 121.223 0.079 0.000 2.534 57 L HA 0.057 4.396 4.340 -0.000 0.000 0.271 57 L C 0.893 177.774 176.870 0.018 0.000 1.178 57 L CA 1.212 56.067 54.840 0.025 0.000 0.907 57 L CB 1.134 43.211 42.059 0.029 0.000 1.164 57 L HN 0.369 nan 8.230 nan 0.000 0.482 58 T N 0.485 115.035 114.554 -0.007 0.000 2.958 58 T HA 0.284 4.634 4.350 -0.000 0.000 0.256 58 T C 0.488 175.181 174.700 -0.011 0.000 0.983 58 T CA -0.153 61.957 62.100 0.017 0.000 0.924 58 T CB 0.135 69.051 68.868 0.079 0.000 1.136 58 T HN 0.583 nan 8.240 nan 0.000 0.506 59 Q N 0.561 120.321 119.800 -0.067 0.000 2.331 59 Q HA 0.717 5.057 4.340 -0.000 0.000 0.272 59 Q C -2.250 173.679 176.000 -0.118 0.000 1.062 59 Q CA -0.923 54.836 55.803 -0.074 0.000 0.806 59 Q CB 3.033 31.722 28.738 -0.082 0.000 1.312 59 Q HN 0.243 nan 8.270 nan 0.000 0.431 60 L N 2.274 123.442 121.223 -0.091 0.000 2.438 60 L HA 0.477 4.817 4.340 -0.000 0.000 0.270 60 L C -1.837 174.973 176.870 -0.101 0.000 0.972 60 L CA -0.066 54.699 54.840 -0.125 0.000 0.831 60 L CB 2.063 44.049 42.059 -0.122 0.000 1.273 60 L HN 0.592 nan 8.230 nan 0.000 0.405 61 N N 5.552 124.195 118.700 -0.094 0.000 2.476 61 N HA 0.515 5.255 4.740 -0.000 0.000 0.257 61 N C -0.320 175.120 175.510 -0.117 0.000 0.970 61 N CA -0.373 52.646 53.050 -0.053 0.000 0.938 61 N CB 1.476 40.000 38.487 0.062 0.000 1.144 61 N HN 0.583 nan 8.380 nan 0.000 0.500 62 L N 1.711 122.847 121.223 -0.145 0.000 3.202 62 L HA 0.194 4.534 4.340 -0.000 0.000 0.278 62 L C -0.000 176.808 176.870 -0.103 0.000 1.268 62 L CA -0.385 54.341 54.840 -0.190 0.000 1.034 62 L CB -0.243 41.630 42.059 -0.310 0.000 1.407 62 L HN 0.608 nan 8.230 nan 0.000 0.581 63 D N 0.586 120.953 120.400 -0.054 0.000 2.357 63 D HA 0.059 4.699 4.640 -0.000 0.000 0.242 63 D C 0.158 176.455 176.300 -0.005 0.000 1.153 63 D CA -0.456 53.543 54.000 -0.002 0.000 0.918 63 D CB 0.692 41.511 40.800 0.032 0.000 1.181 63 D HN 0.037 nan 8.370 nan 0.000 0.435 64 R N -0.898 119.628 120.500 0.045 0.000 3.333 64 R HA -0.150 4.190 4.340 -0.000 0.000 0.256 64 R C -0.473 175.797 176.300 -0.049 0.000 1.010 64 R CA 0.250 56.347 56.100 -0.005 0.000 0.680 64 R CB -2.335 27.920 30.300 -0.074 0.000 1.102 64 R HN 0.502 nan 8.270 nan 0.000 0.440 65 C N -0.624 118.644 119.300 -0.054 0.000 3.319 65 C HA 0.356 4.816 4.460 -0.000 0.000 0.344 65 C C 1.001 175.911 174.990 -0.134 0.000 3.068 65 C CA -0.750 58.205 59.018 -0.104 0.000 1.790 65 C CB 1.409 29.085 27.740 -0.105 0.000 3.186 65 C HN 0.444 nan 8.230 nan 0.000 0.483 66 E N 0.976 121.037 120.200 -0.232 0.000 2.869 66 E HA 0.265 4.615 4.350 -0.000 0.000 0.207 66 E C -0.815 175.685 176.600 -0.166 0.000 0.986 66 E CA 0.013 56.239 56.400 -0.289 0.000 1.131 66 E CB -0.030 29.219 29.700 -0.751 0.000 1.098 66 E HN 0.475 nan 8.360 nan 0.000 0.459 67 L N 1.980 123.161 121.223 -0.071 0.000 2.562 67 L HA 0.019 4.359 4.340 -0.000 0.000 0.271 67 L C 1.511 178.406 176.870 0.042 0.000 1.167 67 L CA 0.583 55.429 54.840 0.011 0.000 0.917 67 L CB 0.144 42.213 42.059 0.016 0.000 1.187 67 L HN 0.116 nan 8.230 nan 0.000 0.482 68 T N -0.697 113.906 114.554 0.081 0.000 3.010 68 T HA 0.163 4.513 4.350 -0.000 0.000 0.257 68 T C 0.293 175.036 174.700 0.071 0.000 1.020 68 T CA -0.305 61.843 62.100 0.080 0.000 0.938 68 T CB 0.386 69.318 68.868 0.107 0.000 1.049 68 T HN 0.483 nan 8.240 nan 0.000 0.522 69 K N 0.266 120.715 120.400 0.082 0.000 2.557 69 K HA 0.598 4.918 4.320 -0.000 0.000 0.257 69 K C -2.499 174.156 176.600 0.093 0.000 0.933 69 K CA -1.018 55.313 56.287 0.074 0.000 0.820 69 K CB 2.208 34.750 32.500 0.069 0.000 1.330 69 K HN 0.115 nan 8.250 nan 0.000 0.432 70 L N 3.370 124.643 121.223 0.082 0.000 2.406 70 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 70 L C -1.258 175.663 176.870 0.085 0.000 0.980 70 L CA -0.044 54.861 54.840 0.109 0.000 0.831 70 L CB 1.910 44.025 42.059 0.094 0.000 1.253 70 L HN 0.642 nan 8.230 nan 0.000 0.406 71 Q N 4.012 123.865 119.800 0.088 0.000 2.279 71 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 71 Q C -0.883 175.154 176.000 0.063 0.000 0.937 71 Q CA -0.598 55.238 55.803 0.054 0.000 0.933 71 Q CB 2.224 30.976 28.738 0.024 0.000 1.189 71 Q HN 0.525 nan 8.270 nan 0.000 0.417 72 V N 4.438 124.380 119.914 0.046 0.000 2.247 72 V HA 0.128 4.248 4.120 -0.000 0.000 0.262 72 V C -0.679 175.434 176.094 0.032 0.000 1.096 72 V CA -0.498 61.829 62.300 0.045 0.000 0.895 72 V CB 0.116 31.960 31.823 0.035 0.000 1.141 72 V HN 0.716 nan 8.190 nan 0.000 0.478 73 D N 2.107 122.526 120.400 0.033 0.000 2.527 73 D HA 0.757 5.397 4.640 -0.000 0.000 0.233 73 D C 0.595 176.909 176.300 0.024 0.000 1.063 73 D CA 0.128 54.140 54.000 0.021 0.000 0.880 73 D CB 1.715 42.521 40.800 0.010 0.000 1.457 73 D HN 0.652 nan 8.370 nan 0.000 0.475 74 G N 0.472 109.283 108.800 0.017 0.000 2.575 74 G HA2 0.177 4.136 3.960 -0.000 0.000 0.267 74 G HA3 0.177 4.136 3.960 -0.000 0.000 0.267 74 G C -0.273 174.641 174.900 0.024 0.000 1.264 74 G CA 0.527 45.638 45.100 0.019 0.000 0.935 74 G HN 1.656 nan 8.290 nan 0.000 0.568 75 T N -2.954 111.617 114.554 0.028 0.000 3.097 75 T HA 0.607 4.957 4.350 -0.000 0.000 0.332 75 T C -0.491 174.233 174.700 0.039 0.000 1.269 75 T CA -0.506 61.612 62.100 0.030 0.000 1.076 75 T CB 1.602 70.483 68.868 0.022 0.000 1.209 75 T HN 1.169 nan 8.240 nan 0.000 0.474 76 L N 3.531 124.780 121.223 0.043 0.000 2.599 76 L HA 0.355 4.695 4.340 -0.000 0.000 0.241 76 L C -1.389 175.504 176.870 0.038 0.000 1.207 76 L CA -2.260 52.609 54.840 0.050 0.000 0.987 76 L CB 1.091 43.186 42.059 0.061 0.000 1.318 76 L HN 0.527 nan 8.230 nan 0.000 0.458 77 P HA -0.198 nan 4.420 nan 0.000 0.221 77 P C 1.096 178.412 177.300 0.027 0.000 1.141 77 P CA 1.225 64.341 63.100 0.026 0.000 0.794 77 P CB 0.604 32.318 31.700 0.023 0.000 0.764 78 V N -1.408 118.526 119.914 0.033 0.000 3.528 78 V HA 0.128 4.247 4.120 -0.000 0.000 0.294 78 V C 1.006 177.121 176.094 0.035 0.000 1.404 78 V CA -0.358 61.963 62.300 0.035 0.000 1.065 78 V CB 0.024 31.872 31.823 0.041 0.000 0.904 78 V HN -0.016 nan 8.190 nan 0.000 0.435 79 L N 1.024 122.266 121.223 0.031 0.000 2.319 79 L HA 0.561 4.901 4.340 -0.000 0.000 0.280 79 L C 1.190 178.073 176.870 0.021 0.000 1.099 79 L CA 0.955 55.809 54.840 0.024 0.000 0.828 79 L CB 1.222 43.294 42.059 0.022 0.000 1.150 79 L HN 0.081 nan 8.230 nan 0.000 0.442 80 G N 2.324 111.138 108.800 0.022 0.000 3.274 80 G HA2 0.133 4.093 3.960 -0.000 0.000 0.250 80 G HA3 0.133 4.093 3.960 -0.000 0.000 0.250 80 G C 0.069 174.982 174.900 0.022 0.000 1.024 80 G CA 0.106 45.220 45.100 0.023 0.000 0.840 80 G HN 0.539 nan 8.290 nan 0.000 0.522 81 T N 0.865 115.430 114.554 0.017 0.000 2.937 81 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 81 T C -1.841 172.861 174.700 0.002 0.000 0.991 81 T CA -0.298 61.813 62.100 0.019 0.000 0.990 81 T CB 2.233 71.116 68.868 0.024 0.000 0.991 81 T HN 0.064 nan 8.240 nan 0.000 0.440 82 L N 3.610 124.837 121.223 0.007 0.000 2.441 82 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 82 L C -1.513 175.356 176.870 -0.002 0.000 0.973 82 L CA -0.449 54.385 54.840 -0.012 0.000 0.842 82 L CB 1.771 43.822 42.059 -0.013 0.000 1.239 82 L HN 0.462 nan 8.230 nan 0.000 0.406 83 D N 4.865 125.255 120.400 -0.017 0.000 2.392 83 D HA 0.363 5.003 4.640 -0.000 0.000 0.228 83 D C 0.109 176.391 176.300 -0.030 0.000 1.074 83 D CA -0.026 53.969 54.000 -0.009 0.000 0.838 83 D CB 1.217 42.014 40.800 -0.006 0.000 1.067 83 D HN 0.651 nan 8.370 nan 0.000 0.511 84 L N 2.359 123.570 121.223 -0.020 0.000 2.959 84 L HA 0.116 4.456 4.340 -0.000 0.000 0.259 84 L C 0.855 177.715 176.870 -0.017 0.000 1.185 84 L CA -0.275 54.548 54.840 -0.028 0.000 0.998 84 L CB 0.311 42.355 42.059 -0.025 0.000 1.337 84 L HN 0.257 nan 8.230 nan 0.000 0.555 85 S N -0.842 114.848 115.700 -0.017 0.000 2.568 85 S HA 0.053 4.523 4.470 -0.000 0.000 0.282 85 S C 0.559 175.164 174.600 0.008 0.000 1.338 85 S CA -0.099 58.063 58.200 -0.063 0.000 1.045 85 S CB 0.182 63.318 63.200 -0.107 0.000 0.873 85 S HN 0.461 nan 8.310 nan 0.000 0.516 86 H N -0.291 118.837 119.070 0.096 0.000 2.882 86 H HA -0.129 4.427 4.556 -0.000 0.000 0.314 86 H C -0.438 174.900 175.328 0.016 0.000 1.270 86 H CA 0.991 57.074 56.048 0.058 0.000 1.165 86 H CB -2.094 27.657 29.762 -0.018 0.000 1.436 86 H HN 0.800 nan 8.280 nan 0.000 0.431 87 N N -0.284 118.470 118.700 0.090 0.000 3.201 87 N HA 0.286 5.025 4.740 -0.000 0.000 0.344 87 N C 0.468 176.006 175.510 0.045 0.000 1.465 87 N CA -0.686 52.392 53.050 0.046 0.000 0.731 87 N CB 0.948 39.446 38.487 0.018 0.000 1.677 87 N HN 0.054 nan 8.380 nan 0.000 0.631 88 Q N 0.665 120.485 119.800 0.034 0.000 2.206 88 Q HA 0.309 4.649 4.340 -0.000 0.000 0.265 88 Q C -0.728 175.292 176.000 0.032 0.000 0.866 88 Q CA -0.113 55.713 55.803 0.038 0.000 1.073 88 Q CB 0.061 28.826 28.738 0.046 0.000 1.165 88 Q HN 0.440 nan 8.270 nan 0.000 0.465 89 L N 1.225 122.462 121.223 0.024 0.000 2.455 89 L HA 0.050 4.389 4.340 -0.000 0.000 0.272 89 L C 1.381 178.257 176.870 0.010 0.000 1.174 89 L CA 0.338 55.189 54.840 0.019 0.000 0.869 89 L CB 0.436 42.502 42.059 0.012 0.000 1.130 89 L HN 0.124 nan 8.230 nan 0.000 0.474 90 Q N 1.507 121.314 119.800 0.012 0.000 2.319 90 Q HA 0.088 4.428 4.340 -0.000 0.000 0.202 90 Q C -0.038 175.960 176.000 -0.003 0.000 0.896 90 Q CA 0.018 55.824 55.803 0.005 0.000 0.942 90 Q CB 0.656 29.399 28.738 0.009 0.000 1.083 90 Q HN 0.800 nan 8.270 nan 0.000 0.510 91 S N -0.634 115.065 115.700 -0.002 0.000 2.550 91 S HA 0.454 4.924 4.470 -0.000 0.000 0.270 91 S C -1.144 173.451 174.600 -0.009 0.000 1.145 91 S CA -1.065 57.130 58.200 -0.008 0.000 0.852 91 S CB 1.400 64.598 63.200 -0.003 0.000 1.119 91 S HN 0.158 nan 8.310 nan 0.000 0.465 92 L N 2.264 123.478 121.223 -0.015 0.000 2.367 92 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 92 L C -2.519 174.346 176.870 -0.008 0.000 1.129 92 L CA -1.059 53.772 54.840 -0.016 0.000 0.839 92 L CB 0.118 42.163 42.059 -0.025 0.000 1.133 92 L HN 0.544 nan 8.230 nan 0.000 0.453 93 P HA 0.245 nan 4.420 nan 0.000 0.275 93 P C -1.206 176.094 177.300 0.000 0.000 1.228 93 P CA -0.202 62.901 63.100 0.005 0.000 0.786 93 P CB 0.640 32.348 31.700 0.013 0.000 0.927 94 L N 3.409 124.633 121.223 0.003 0.000 2.259 94 L HA 0.281 4.620 4.340 -0.000 0.000 0.288 94 L C 0.907 177.780 176.870 0.005 0.000 1.051 94 L CA -0.119 54.721 54.840 -0.000 0.000 0.824 94 L CB 0.207 42.266 42.059 -0.001 0.000 1.206 94 L HN 0.339 nan 8.230 nan 0.000 0.429 95 L N 2.215 123.439 121.223 0.003 0.000 2.731 95 L HA 0.218 4.558 4.340 -0.000 0.000 0.240 95 L C 2.271 179.144 176.870 0.005 0.000 1.120 95 L CA 0.171 55.015 54.840 0.007 0.000 0.913 95 L CB 0.098 42.161 42.059 0.007 0.000 1.213 95 L HN 0.790 nan 8.230 nan 0.000 0.515 96 G N 0.480 109.280 108.800 -0.000 0.000 2.503 96 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 96 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 96 G C 1.438 176.339 174.900 0.002 0.000 1.131 96 G CA 0.873 45.972 45.100 -0.002 0.000 0.756 96 G HN 0.320 nan 8.290 nan 0.000 0.572 97 Q N -0.823 118.979 119.800 0.004 0.000 2.402 97 Q HA 0.183 4.523 4.340 -0.000 0.000 0.206 97 Q C 2.386 178.392 176.000 0.010 0.000 0.919 97 Q CA 0.985 56.792 55.803 0.006 0.000 0.923 97 Q CB 0.316 29.057 28.738 0.005 0.000 1.048 97 Q HN 0.390 nan 8.270 nan 0.000 0.515 98 T N -0.590 113.973 114.554 0.014 0.000 3.015 98 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 98 T C 0.268 174.982 174.700 0.023 0.000 1.057 98 T CA 0.260 62.373 62.100 0.021 0.000 1.066 98 T CB 0.451 69.335 68.868 0.027 0.000 0.959 98 T HN 0.042 nan 8.240 nan 0.000 0.488 99 L N 1.651 122.885 121.223 0.018 0.000 2.637 99 L HA 0.326 4.665 4.340 -0.000 0.000 0.241 99 L C -2.198 174.679 176.870 0.012 0.000 1.398 99 L CA -1.677 53.174 54.840 0.018 0.000 0.895 99 L CB 1.333 43.402 42.059 0.017 0.000 1.183 99 L HN -0.107 nan 8.230 nan 0.000 0.497 100 P HA -0.201 nan 4.420 nan 0.000 0.216 100 P C 1.418 178.722 177.300 0.007 0.000 1.153 100 P CA 1.302 64.407 63.100 0.008 0.000 0.858 100 P CB 0.387 32.093 31.700 0.009 0.000 0.789 101 A N -1.622 121.205 122.820 0.012 0.000 2.259 101 A HA 0.072 4.392 4.320 -0.000 0.000 0.208 101 A C 0.728 178.319 177.584 0.012 0.000 1.201 101 A CA -0.231 51.813 52.037 0.012 0.000 0.824 101 A CB -1.254 17.757 19.000 0.017 0.000 0.838 101 A HN 0.105 nan 8.150 nan 0.000 0.485 102 L N 1.415 122.643 121.223 0.009 0.000 2.559 102 L HA 0.082 4.422 4.340 -0.000 0.000 0.274 102 L C 1.597 178.469 176.870 0.004 0.000 1.205 102 L CA 1.683 56.528 54.840 0.008 0.000 0.907 102 L CB 0.627 42.688 42.059 0.004 0.000 1.153 102 L HN 0.421 nan 8.230 nan 0.000 0.490 103 T N 0.682 115.242 114.554 0.009 0.000 2.955 103 T HA 0.293 4.643 4.350 -0.000 0.000 0.251 103 T C 0.257 174.960 174.700 0.006 0.000 1.002 103 T CA -0.003 62.101 62.100 0.007 0.000 0.970 103 T CB 0.202 69.080 68.868 0.017 0.000 1.091 103 T HN 0.200 nan 8.240 nan 0.000 0.495 104 V N 2.128 122.054 119.914 0.020 0.000 2.623 104 V HA 0.728 4.848 4.120 -0.000 0.000 0.304 104 V C -1.542 174.576 176.094 0.040 0.000 1.054 104 V CA -0.986 61.337 62.300 0.039 0.000 0.882 104 V CB 1.911 33.785 31.823 0.086 0.000 1.002 104 V HN 0.426 nan 8.190 nan 0.000 0.424 105 L N 4.093 125.335 121.223 0.031 0.000 2.409 105 L HA 0.792 5.132 4.340 -0.000 0.000 0.272 105 L C -1.246 175.674 176.870 0.084 0.000 0.980 105 L CA 0.097 54.955 54.840 0.031 0.000 0.826 105 L CB 1.896 43.949 42.059 -0.010 0.000 1.268 105 L HN 0.693 nan 8.230 nan 0.000 0.407 106 D N 3.827 124.285 120.400 0.097 0.000 2.549 106 D HA 0.444 5.084 4.640 -0.000 0.000 0.251 106 D C -0.712 175.608 176.300 0.034 0.000 1.153 106 D CA -0.129 53.947 54.000 0.126 0.000 0.861 106 D CB 1.958 42.826 40.800 0.113 0.000 1.207 106 D HN 0.342 nan 8.370 nan 0.000 0.543 107 V N 2.191 122.109 119.914 0.008 0.000 3.017 107 V HA 0.165 4.284 4.120 -0.000 0.000 0.354 107 V C 0.682 176.733 176.094 -0.072 0.000 1.389 107 V CA -0.484 61.798 62.300 -0.030 0.000 1.163 107 V CB 0.150 31.954 31.823 -0.033 0.000 1.178 107 V HN 0.400 nan 8.190 nan 0.000 0.547 108 S N 0.675 116.325 115.700 -0.084 0.000 2.576 108 S HA 0.433 4.903 4.470 -0.000 0.000 0.272 108 S C 0.223 174.719 174.600 -0.174 0.000 1.352 108 S CA -0.136 57.952 58.200 -0.186 0.000 1.021 108 S CB -0.132 62.997 63.200 -0.119 0.000 0.887 108 S HN 0.478 nan 8.310 nan 0.000 0.542 109 F N 0.781 120.590 119.950 -0.235 0.000 2.773 109 F HA -0.237 4.289 4.527 -0.000 0.000 0.251 109 F C 0.727 176.451 175.800 -0.127 0.000 1.020 109 F CA 0.269 58.148 58.000 -0.203 0.000 0.924 109 F CB -1.622 37.173 39.000 -0.342 0.000 0.919 109 F HN 0.559 nan 8.300 nan 0.000 0.846 110 N N 0.057 118.743 118.700 -0.023 0.000 3.470 110 N HA 0.522 5.262 4.740 -0.000 0.000 0.361 110 N C 0.352 175.859 175.510 -0.005 0.000 1.536 110 N CA -0.787 52.264 53.050 0.002 0.000 0.642 110 N CB 1.011 39.484 38.487 -0.022 0.000 2.002 110 N HN 0.213 nan 8.380 nan 0.000 0.620 111 R N 0.646 121.141 120.500 -0.009 0.000 2.727 111 R HA 0.422 4.762 4.340 -0.000 0.000 0.410 111 R C -0.662 175.625 176.300 -0.022 0.000 1.101 111 R CA -0.192 55.903 56.100 -0.010 0.000 1.045 111 R CB 0.119 30.424 30.300 0.008 0.000 1.380 111 R HN 0.313 nan 8.270 nan 0.000 0.587 112 L N 1.286 122.485 121.223 -0.041 0.000 2.418 112 L HA 0.116 4.456 4.340 -0.000 0.000 0.274 112 L C 1.366 178.208 176.870 -0.047 0.000 1.135 112 L CA 0.213 55.026 54.840 -0.044 0.000 0.870 112 L CB 1.030 43.054 42.059 -0.059 0.000 1.154 112 L HN 0.279 nan 8.230 nan 0.000 0.462 113 T N -2.506 112.027 114.554 -0.036 0.000 3.054 113 T HA 0.209 4.559 4.350 -0.000 0.000 0.255 113 T C 0.426 175.104 174.700 -0.037 0.000 1.035 113 T CA 0.182 62.261 62.100 -0.036 0.000 0.941 113 T CB 0.206 69.059 68.868 -0.025 0.000 1.026 113 T HN 0.643 nan 8.240 nan 0.000 0.533 114 S N 0.090 115.767 115.700 -0.038 0.000 2.627 114 S HA 0.656 5.125 4.470 -0.000 0.000 0.268 114 S C -2.318 172.259 174.600 -0.038 0.000 1.130 114 S CA -1.088 57.089 58.200 -0.038 0.000 0.819 114 S CB 1.075 64.257 63.200 -0.030 0.000 1.100 114 S HN 0.091 nan 8.310 nan 0.000 0.465 115 L N 2.221 123.422 121.223 -0.038 0.000 2.362 115 L HA 0.740 5.080 4.340 -0.000 0.000 0.275 115 L C -2.260 174.592 176.870 -0.030 0.000 0.998 115 L CA -1.592 53.226 54.840 -0.037 0.000 0.820 115 L CB 1.689 43.722 42.059 -0.043 0.000 1.270 115 L HN 0.687 nan 8.230 nan 0.000 0.415 116 P HA 0.207 nan 4.420 nan 0.000 0.274 116 P C -0.483 176.803 177.300 -0.023 0.000 1.231 116 P CA -0.547 62.540 63.100 -0.022 0.000 0.790 116 P CB 0.885 32.574 31.700 -0.018 0.000 0.951 117 L N 1.357 122.568 121.223 -0.021 0.000 2.485 117 L HA 0.177 4.516 4.340 -0.000 0.000 0.275 117 L C 1.767 178.625 176.870 -0.020 0.000 1.207 117 L CA 1.031 55.859 54.840 -0.021 0.000 0.855 117 L CB -0.707 41.341 42.059 -0.019 0.000 1.114 117 L HN 0.840 nan 8.230 nan 0.000 0.485 118 G N 2.237 111.024 108.800 -0.022 0.000 2.258 118 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.274 118 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.274 118 G C 1.070 175.958 174.900 -0.020 0.000 1.021 118 G CA 0.591 45.679 45.100 -0.021 0.000 0.798 118 G HN 0.975 nan 8.290 nan 0.000 0.507 119 A N -0.827 121.980 122.820 -0.023 0.000 1.978 119 A HA 0.206 4.526 4.320 -0.000 0.000 0.220 119 A C 2.058 179.628 177.584 -0.023 0.000 1.170 119 A CA 1.671 53.694 52.037 -0.023 0.000 0.636 119 A CB -0.125 18.858 19.000 -0.027 0.000 0.810 119 A HN 0.982 nan 8.150 nan 0.000 0.448 120 L N -0.765 120.443 121.223 -0.026 0.000 2.872 120 L HA 0.200 4.540 4.340 -0.000 0.000 0.245 120 L C 0.914 177.770 176.870 -0.023 0.000 1.211 120 L CA -0.543 54.281 54.840 -0.027 0.000 1.013 120 L CB -0.050 41.988 42.059 -0.035 0.000 1.326 120 L HN 0.215 nan 8.230 nan 0.000 0.525 121 R N 1.368 121.857 120.500 -0.019 0.000 2.484 121 R HA 0.172 4.512 4.340 -0.000 0.000 0.293 121 R C 1.064 177.356 176.300 -0.013 0.000 1.023 121 R CA 1.282 57.372 56.100 -0.017 0.000 1.037 121 R CB 0.477 30.768 30.300 -0.014 0.000 0.951 121 R HN 0.441 nan 8.270 nan 0.000 0.418 122 G N 3.444 112.236 108.800 -0.013 0.000 2.217 122 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 122 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 122 G C 0.449 175.343 174.900 -0.010 0.000 0.990 122 G CA 0.102 45.197 45.100 -0.009 0.000 0.627 122 G HN 0.568 nan 8.290 nan 0.000 0.522 123 L N 2.253 123.468 121.223 -0.014 0.000 2.939 123 L HA 0.352 4.692 4.340 -0.000 0.000 0.239 123 L C 2.323 179.183 176.870 -0.017 0.000 1.325 123 L CA 0.298 55.129 54.840 -0.015 0.000 1.170 123 L CB -0.258 41.790 42.059 -0.019 0.000 1.538 123 L HN 0.261 nan 8.230 nan 0.000 0.452 124 G N -0.272 108.519 108.800 -0.015 0.000 2.537 124 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 124 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 124 G C 1.269 176.160 174.900 -0.014 0.000 1.111 124 G CA 0.456 45.547 45.100 -0.016 0.000 0.748 124 G HN 0.364 nan 8.290 nan 0.000 0.564 125 E N -0.713 119.480 120.200 -0.011 0.000 2.481 125 E HA 0.146 4.496 4.350 -0.000 0.000 0.198 125 E C 0.334 176.928 176.600 -0.011 0.000 1.027 125 E CA -0.592 55.803 56.400 -0.007 0.000 0.900 125 E CB 0.307 30.006 29.700 -0.001 0.000 0.993 125 E HN 0.293 nan 8.360 nan 0.000 0.482 126 L N 1.685 122.897 121.223 -0.019 0.000 2.513 126 L HA -0.047 4.293 4.340 -0.000 0.000 0.272 126 L C 1.051 177.900 176.870 -0.035 0.000 1.187 126 L CA 0.941 55.764 54.840 -0.029 0.000 0.895 126 L CB 0.557 42.592 42.059 -0.040 0.000 1.147 126 L HN -0.054 nan 8.230 nan 0.000 0.483 127 Q N 2.440 122.219 119.800 -0.034 0.000 2.391 127 Q HA 0.266 4.606 4.340 -0.000 0.000 0.243 127 Q C -0.433 175.525 176.000 -0.069 0.000 0.874 127 Q CA 0.263 56.046 55.803 -0.034 0.000 0.950 127 Q CB 0.796 29.530 28.738 -0.006 0.000 1.103 127 Q HN 0.673 nan 8.270 nan 0.000 0.544 128 E N 0.684 120.824 120.200 -0.101 0.000 2.272 128 E HA 0.483 4.833 4.350 -0.000 0.000 0.269 128 E C -1.807 174.591 176.600 -0.337 0.000 0.877 128 E CA -0.675 55.581 56.400 -0.240 0.000 0.755 128 E CB 2.521 32.147 29.700 -0.124 0.000 1.192 128 E HN -0.135 nan 8.360 nan 0.000 0.422 129 L N 3.387 124.266 121.223 -0.572 0.000 2.491 129 L HA 0.397 4.737 4.340 -0.000 0.000 0.267 129 L C -2.121 174.396 176.870 -0.587 0.000 0.971 129 L CA -0.438 54.145 54.840 -0.428 0.000 0.857 129 L CB 0.777 42.695 42.059 -0.235 0.000 1.226 129 L HN 0.464 nan 8.230 nan 0.000 0.408 130 Y N 5.870 126.127 120.300 -0.072 0.000 2.334 130 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 130 Y C 0.317 176.143 175.900 -0.123 0.000 0.960 130 Y CA -0.643 57.396 58.100 -0.103 0.000 1.164 130 Y CB 1.616 40.017 38.460 -0.098 0.000 1.155 130 Y HN 0.448 nan 8.280 nan 0.000 0.478 131 L N 3.570 124.772 121.223 -0.034 0.000 3.288 131 L HA 0.281 4.621 4.340 -0.000 0.000 0.293 131 L C 0.113 176.863 176.870 -0.199 0.000 1.294 131 L CA -0.239 54.536 54.840 -0.108 0.000 1.006 131 L CB 0.500 42.496 42.059 -0.106 0.000 1.407 131 L HN 0.479 nan 8.230 nan 0.000 0.592 132 K N 0.738 120.994 120.400 -0.240 0.000 2.326 132 K HA 0.365 4.685 4.320 -0.000 0.000 0.275 132 K C 1.159 177.240 176.600 -0.864 0.000 1.018 132 K CA 0.942 56.979 56.287 -0.417 0.000 0.962 132 K CB 0.755 33.051 32.500 -0.340 0.000 0.953 132 K HN 0.227 nan 8.250 nan 0.000 0.475 133 G N 2.164 110.462 108.800 -0.837 0.000 2.136 133 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 133 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 133 G C -0.341 174.211 174.900 -0.581 0.000 0.989 133 G CA 0.448 44.901 45.100 -1.077 0.000 0.682 133 G HN 0.746 nan 8.290 nan 0.000 0.522 134 N N -0.285 118.190 118.700 -0.376 0.000 2.645 134 N HA 0.583 5.322 4.740 -0.000 0.000 0.308 134 N C 0.633 176.055 175.510 -0.147 0.000 1.335 134 N CA -0.321 52.601 53.050 -0.213 0.000 0.909 134 N CB 0.397 38.781 38.487 -0.172 0.000 1.109 134 N HN 0.245 nan 8.380 nan 0.000 0.555 135 E N 0.115 120.255 120.200 -0.101 0.000 2.989 135 E HA 0.233 4.583 4.350 -0.000 0.000 0.207 135 E C -0.757 175.800 176.600 -0.071 0.000 0.989 135 E CA -0.112 56.243 56.400 -0.075 0.000 1.186 135 E CB 0.135 29.805 29.700 -0.050 0.000 1.141 135 E HN 0.262 nan 8.360 nan 0.000 0.454 136 L N 1.475 122.646 121.223 -0.086 0.000 2.462 136 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 136 L C 1.373 178.199 176.870 -0.074 0.000 1.166 136 L CA 0.299 55.093 54.840 -0.077 0.000 0.880 136 L CB 0.619 42.626 42.059 -0.086 0.000 1.142 136 L HN 0.118 nan 8.230 nan 0.000 0.473 137 K N 1.035 121.399 120.400 -0.061 0.000 2.214 137 K HA 0.101 4.421 4.320 -0.000 0.000 0.201 137 K C 0.574 177.135 176.600 -0.065 0.000 1.049 137 K CA 0.806 57.058 56.287 -0.058 0.000 0.978 137 K CB 0.553 33.028 32.500 -0.042 0.000 0.842 137 K HN 0.842 nan 8.250 nan 0.000 0.474 138 T N -1.807 112.711 114.554 -0.060 0.000 2.812 138 T HA 0.597 4.947 4.350 -0.000 0.000 0.294 138 T C -0.938 173.727 174.700 -0.058 0.000 1.159 138 T CA -0.999 61.063 62.100 -0.063 0.000 1.008 138 T CB 1.416 70.253 68.868 -0.050 0.000 1.289 138 T HN -0.104 nan 8.240 nan 0.000 0.514 139 L N 1.498 122.688 121.223 -0.056 0.000 2.354 139 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 139 L C -2.213 174.632 176.870 -0.040 0.000 1.005 139 L CA -2.353 52.457 54.840 -0.049 0.000 0.819 139 L CB 2.356 44.386 42.059 -0.048 0.000 1.311 139 L HN 0.602 nan 8.230 nan 0.000 0.423 140 P HA 0.240 nan 4.420 nan 0.000 0.278 140 P C -2.705 174.576 177.300 -0.032 0.000 1.238 140 P CA -1.386 61.695 63.100 -0.032 0.000 0.794 140 P CB 0.235 31.917 31.700 -0.030 0.000 0.955 141 P HA 0.049 nan 4.420 nan 0.000 0.271 141 P C 0.783 178.064 177.300 -0.032 0.000 1.216 141 P CA 0.643 63.725 63.100 -0.030 0.000 0.776 141 P CB 0.172 31.856 31.700 -0.027 0.000 0.881 142 G N 1.858 110.636 108.800 -0.037 0.000 2.148 142 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 142 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 142 G C 0.576 175.452 174.900 -0.040 0.000 0.981 142 G CA 0.255 45.332 45.100 -0.039 0.000 0.670 142 G HN 0.580 nan 8.290 nan 0.000 0.528 143 L N -0.189 121.009 121.223 -0.041 0.000 2.081 143 L HA 0.106 4.446 4.340 -0.000 0.000 0.212 143 L C 2.065 178.907 176.870 -0.047 0.000 1.080 143 L CA 2.480 57.294 54.840 -0.042 0.000 0.754 143 L CB -0.163 41.870 42.059 -0.043 0.000 0.893 143 L HN 0.435 nan 8.230 nan 0.000 0.433 144 L N -1.416 119.775 121.223 -0.053 0.000 2.965 144 L HA 0.150 4.490 4.340 -0.000 0.000 0.254 144 L C 1.525 178.360 176.870 -0.058 0.000 1.220 144 L CA 0.029 54.834 54.840 -0.059 0.000 1.023 144 L CB -0.467 41.551 42.059 -0.068 0.000 1.355 144 L HN 0.089 nan 8.230 nan 0.000 0.545 145 T N 0.339 114.862 114.554 -0.051 0.000 2.737 145 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 145 T C -0.458 174.217 174.700 -0.042 0.000 1.038 145 T CA 1.222 63.293 62.100 -0.048 0.000 1.144 145 T CB -0.768 68.075 68.868 -0.041 0.000 0.866 145 T HN 0.220 nan 8.240 nan 0.000 0.434 146 P HA 0.012 nan 4.420 nan 0.000 0.222 146 P C 0.534 177.814 177.300 -0.034 0.000 1.147 146 P CA 1.008 64.089 63.100 -0.032 0.000 0.790 146 P CB -0.212 31.471 31.700 -0.029 0.000 0.780 147 T N -4.852 109.677 114.554 -0.041 0.000 3.368 147 T HA 0.359 4.709 4.350 -0.000 0.000 0.321 147 T C -2.320 172.350 174.700 -0.049 0.000 1.830 147 T CA -2.047 60.026 62.100 -0.044 0.000 1.494 147 T CB 0.655 69.493 68.868 -0.050 0.000 1.045 147 T HN -0.061 nan 8.240 nan 0.000 0.729 148 P HA 0.016 nan 4.420 nan 0.000 0.221 148 P C 0.993 178.264 177.300 -0.049 0.000 1.150 148 P CA 0.778 63.848 63.100 -0.051 0.000 0.800 148 P CB 0.092 31.767 31.700 -0.042 0.000 0.787 149 K N -0.912 119.466 120.400 -0.037 0.000 2.476 149 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 149 K C 0.266 176.849 176.600 -0.027 0.000 1.025 149 K CA -0.410 55.861 56.287 -0.027 0.000 1.138 149 K CB -0.322 32.169 32.500 -0.016 0.000 0.860 149 K HN 0.091 nan 8.250 nan 0.000 0.515 150 L N 1.857 123.055 121.223 -0.041 0.000 2.499 150 L HA -0.084 4.256 4.340 -0.000 0.000 0.273 150 L C 0.927 177.783 176.870 -0.022 0.000 1.195 150 L CA 1.052 55.865 54.840 -0.045 0.000 0.882 150 L CB 0.479 42.500 42.059 -0.063 0.000 1.133 150 L HN 0.142 nan 8.230 nan 0.000 0.483 151 E N 2.836 123.028 120.200 -0.014 0.000 2.290 151 E HA 0.152 4.502 4.350 -0.000 0.000 0.199 151 E C -0.335 176.285 176.600 0.033 0.000 0.912 151 E CA 0.288 56.706 56.400 0.029 0.000 0.924 151 E CB 0.503 30.226 29.700 0.038 0.000 0.901 151 E HN 0.493 nan 8.360 nan 0.000 0.487 152 K N 1.096 121.473 120.400 -0.039 0.000 2.471 152 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 152 K C -1.542 174.931 176.600 -0.212 0.000 0.938 152 K CA -0.730 55.515 56.287 -0.070 0.000 0.796 152 K CB 2.676 35.144 32.500 -0.054 0.000 1.161 152 K HN -0.125 nan 8.250 nan 0.000 0.425 153 L N 1.043 122.190 121.223 -0.127 0.000 2.386 153 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 153 L C -1.221 175.587 176.870 -0.102 0.000 0.993 153 L CA -0.099 54.645 54.840 -0.160 0.000 0.819 153 L CB 2.255 44.272 42.059 -0.069 0.000 1.294 153 L HN 0.601 nan 8.230 nan 0.000 0.414 154 S N 4.799 120.420 115.700 -0.132 0.000 2.647 154 S HA 0.668 5.138 4.470 -0.000 0.000 0.300 154 S C -0.319 174.227 174.600 -0.090 0.000 1.129 154 S CA -0.497 57.663 58.200 -0.066 0.000 1.029 154 S CB 0.764 63.992 63.200 0.046 0.000 1.007 154 S HN 0.728 nan 8.310 nan 0.000 0.484 155 L N 3.377 124.544 121.223 -0.095 0.000 3.333 155 L HA 0.464 4.804 4.340 -0.000 0.000 0.299 155 L C 0.918 177.706 176.870 -0.137 0.000 1.256 155 L CA -0.431 54.343 54.840 -0.111 0.000 1.037 155 L CB 0.243 42.254 42.059 -0.080 0.000 1.423 155 L HN 0.711 nan 8.230 nan 0.000 0.605 156 A N 0.053 122.775 122.820 -0.163 0.000 2.520 156 A HA 0.157 4.477 4.320 -0.000 0.000 0.235 156 A C 0.839 178.299 177.584 -0.207 0.000 1.065 156 A CA 0.462 52.387 52.037 -0.187 0.000 0.764 156 A CB -0.176 18.663 19.000 -0.269 0.000 1.002 156 A HN 0.631 nan 8.150 nan 0.000 0.502 157 N N 0.092 118.699 118.700 -0.156 0.000 2.725 157 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 157 N C -0.093 175.323 175.510 -0.157 0.000 1.103 157 N CA 1.452 54.421 53.050 -0.136 0.000 0.707 157 N CB -1.195 37.213 38.487 -0.131 0.000 1.043 157 N HN 0.743 nan 8.380 nan 0.000 0.553 158 N N -0.108 118.505 118.700 -0.146 0.000 2.717 158 N HA 0.288 5.028 4.740 -0.000 0.000 0.314 158 N C -0.523 174.927 175.510 -0.101 0.000 1.324 158 N CA -0.247 52.723 53.050 -0.134 0.000 0.902 158 N CB 0.553 38.959 38.487 -0.135 0.000 1.126 158 N HN 0.043 nan 8.380 nan 0.000 0.579 159 D N 1.185 121.531 120.400 -0.090 0.000 2.891 159 D HA 0.234 4.873 4.640 -0.000 0.000 0.312 159 D C -0.307 175.943 176.300 -0.084 0.000 1.354 159 D CA -0.016 53.938 54.000 -0.077 0.000 0.838 159 D CB 0.642 41.408 40.800 -0.057 0.000 1.117 159 D HN 0.228 nan 8.370 nan 0.000 0.473 160 L N 1.371 122.530 121.223 -0.106 0.000 2.462 160 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 160 L C 2.002 178.786 176.870 -0.144 0.000 1.166 160 L CA 0.295 55.062 54.840 -0.122 0.000 0.880 160 L CB 0.608 42.584 42.059 -0.139 0.000 1.142 160 L HN 0.065 nan 8.230 nan 0.000 0.473 161 T N -1.469 113.012 114.554 -0.121 0.000 3.022 161 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 161 T C 0.271 174.815 174.700 -0.260 0.000 1.060 161 T CA -0.101 61.936 62.100 -0.105 0.000 1.013 161 T CB 0.117 68.997 68.868 0.020 0.000 0.982 161 T HN 0.763 nan 8.240 nan 0.000 0.508 162 E N 0.303 120.349 120.200 -0.256 0.000 2.403 162 E HA 0.442 4.792 4.350 -0.000 0.000 0.280 162 E C -2.098 174.357 176.600 -0.242 0.000 1.101 162 E CA -1.046 55.161 56.400 -0.322 0.000 0.856 162 E CB 0.558 30.112 29.700 -0.244 0.000 1.303 162 E HN 0.196 nan 8.360 nan 0.000 0.441 163 L N 1.177 122.232 121.223 -0.279 0.000 2.365 163 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 163 L C -2.257 174.538 176.870 -0.124 0.000 1.000 163 L CA -2.235 52.476 54.840 -0.215 0.000 0.819 163 L CB 2.057 43.895 42.059 -0.369 0.000 1.284 163 L HN 0.435 nan 8.230 nan 0.000 0.418 164 P HA 0.021 nan 4.420 nan 0.000 0.267 164 P C 0.383 177.727 177.300 0.072 0.000 1.205 164 P CA -0.139 62.960 63.100 -0.001 0.000 0.765 164 P CB 1.378 33.074 31.700 -0.006 0.000 0.828 165 A N 4.216 127.057 122.820 0.035 0.000 1.997 165 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 165 A C 2.034 179.628 177.584 0.017 0.000 1.172 165 A CA 2.057 54.132 52.037 0.062 0.000 0.645 165 A CB -1.364 17.628 19.000 -0.013 0.000 0.813 165 A HN 0.657 nan 8.150 nan 0.000 0.454 166 G N -1.415 107.366 108.800 -0.032 0.000 3.233 166 G HA2 0.283 4.243 3.960 -0.000 0.000 0.234 166 G HA3 0.283 4.243 3.960 -0.000 0.000 0.234 166 G C 1.056 175.876 174.900 -0.133 0.000 1.137 166 G CA 0.485 45.526 45.100 -0.099 0.000 0.763 166 G HN 0.382 nan 8.290 nan 0.000 0.549 167 L N 0.605 121.774 121.223 -0.090 0.000 2.030 167 L HA -0.125 4.215 4.340 -0.000 0.000 0.222 167 L C 2.132 178.888 176.870 -0.191 0.000 1.082 167 L CA 1.915 56.702 54.840 -0.089 0.000 0.785 167 L CB -0.242 41.857 42.059 0.066 0.000 0.895 167 L HN 0.247 nan 8.230 nan 0.000 0.439 168 L N -0.185 120.808 121.223 -0.384 0.000 2.629 168 L HA 0.111 4.451 4.340 -0.000 0.000 0.230 168 L C 0.308 177.028 176.870 -0.250 0.000 1.151 168 L CA -0.547 54.092 54.840 -0.335 0.000 0.924 168 L CB -0.880 40.886 42.059 -0.487 0.000 1.137 168 L HN 0.233 nan 8.230 nan 0.000 0.457 169 N N 1.320 119.894 118.700 -0.211 0.000 2.454 169 N HA 0.128 4.868 4.740 -0.000 0.000 0.254 169 N C 1.347 176.782 175.510 -0.125 0.000 1.228 169 N CA 1.166 54.125 53.050 -0.151 0.000 0.900 169 N CB 1.076 39.492 38.487 -0.118 0.000 1.089 169 N HN 0.286 nan 8.380 nan 0.000 0.449 170 G N 0.908 109.641 108.800 -0.113 0.000 2.245 170 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 170 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 170 G C 0.161 174.984 174.900 -0.128 0.000 0.985 170 G CA -0.052 44.987 45.100 -0.101 0.000 0.625 170 G HN 0.511 nan 8.290 nan 0.000 0.536 171 L N 1.664 122.786 121.223 -0.169 0.000 2.423 171 L HA 0.238 4.578 4.340 -0.000 0.000 0.249 171 L C 1.029 177.670 176.870 -0.381 0.000 1.276 171 L CA -0.407 54.313 54.840 -0.199 0.000 1.199 171 L CB 0.239 42.202 42.059 -0.160 0.000 1.407 171 L HN 0.128 nan 8.230 nan 0.000 0.410 172 E N 0.593 120.602 120.200 -0.318 0.000 2.512 172 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 172 E C 0.472 176.942 176.600 -0.217 0.000 1.083 172 E CA 0.405 56.569 56.400 -0.394 0.000 0.873 172 E CB 0.047 29.673 29.700 -0.123 0.000 0.897 172 E HN 0.665 nan 8.360 nan 0.000 0.514 173 N N 0.282 118.899 118.700 -0.139 0.000 2.194 173 N HA 0.067 4.807 4.740 -0.000 0.000 0.231 173 N C -0.343 175.247 175.510 0.133 0.000 1.247 173 N CA -0.289 52.798 53.050 0.062 0.000 0.884 173 N CB 0.803 39.310 38.487 0.034 0.000 1.146 173 N HN -0.035 nan 8.380 nan 0.000 0.516 174 L N 2.212 123.516 121.223 0.135 0.000 2.477 174 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 174 L C 0.602 177.685 176.870 0.355 0.000 1.157 174 L CA 0.761 55.731 54.840 0.217 0.000 0.889 174 L CB 0.622 42.779 42.059 0.163 0.000 1.158 174 L HN 0.209 nan 8.230 nan 0.000 0.473 175 D N 0.003 120.559 120.400 0.261 0.000 2.473 175 D HA 0.097 4.737 4.640 -0.000 0.000 0.230 175 D C -0.254 176.264 176.300 0.363 0.000 1.097 175 D CA 0.053 54.229 54.000 0.294 0.000 0.861 175 D CB 0.366 41.319 40.800 0.255 0.000 1.114 175 D HN 0.414 nan 8.370 nan 0.000 0.500 176 T N 0.814 115.540 114.554 0.288 0.000 2.881 176 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 176 T C -1.549 173.324 174.700 0.288 0.000 0.990 176 T CA -0.608 61.688 62.100 0.326 0.000 0.976 176 T CB 1.844 70.826 68.868 0.189 0.000 0.970 176 T HN 0.082 nan 8.240 nan 0.000 0.438 177 L N 4.942 126.405 121.223 0.400 0.000 2.377 177 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 177 L C -1.616 175.504 176.870 0.417 0.000 0.991 177 L CA -0.699 54.345 54.840 0.341 0.000 0.851 177 L CB 0.773 43.058 42.059 0.377 0.000 1.218 177 L HN 0.573 nan 8.230 nan 0.000 0.420 178 L N 6.599 127.950 121.223 0.214 0.000 2.277 178 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 178 L C 0.342 177.253 176.870 0.068 0.000 1.028 178 L CA 0.091 54.992 54.840 0.102 0.000 0.835 178 L CB 1.064 42.984 42.059 -0.231 0.000 1.215 178 L HN 0.611 nan 8.230 nan 0.000 0.425 179 L N 2.934 124.250 121.223 0.155 0.000 3.122 179 L HA 0.186 4.526 4.340 -0.000 0.000 0.274 179 L C 0.642 177.542 176.870 0.050 0.000 1.222 179 L CA -0.305 54.587 54.840 0.086 0.000 1.028 179 L CB 0.135 42.278 42.059 0.139 0.000 1.386 179 L HN 0.652 nan 8.230 nan 0.000 0.578 180 Q N 0.697 120.498 119.800 0.002 0.000 2.417 180 Q HA 0.025 4.365 4.340 -0.000 0.000 0.241 180 Q C -0.280 175.651 176.000 -0.116 0.000 1.008 180 Q CA 0.198 55.923 55.803 -0.130 0.000 0.901 180 Q CB 0.865 29.331 28.738 -0.453 0.000 1.259 180 Q HN 0.125 nan 8.270 nan 0.000 0.489 181 E N 0.383 120.529 120.200 -0.091 0.000 2.340 181 E HA -0.170 4.180 4.350 -0.000 0.000 0.240 181 E C -0.852 175.705 176.600 -0.071 0.000 1.154 181 E CA 0.574 56.949 56.400 -0.041 0.000 0.717 181 E CB -1.563 28.135 29.700 -0.004 0.000 1.250 181 E HN 0.751 nan 8.360 nan 0.000 0.386 182 N N -0.947 117.688 118.700 -0.107 0.000 3.184 182 N HA 0.393 5.133 4.740 -0.000 0.000 0.353 182 N C -0.020 175.391 175.510 -0.166 0.000 1.441 182 N CA -0.624 52.347 53.050 -0.133 0.000 0.723 182 N CB 0.934 39.330 38.487 -0.151 0.000 1.547 182 N HN -0.124 nan 8.380 nan 0.000 0.624 183 S N 0.548 116.138 115.700 -0.183 0.000 2.661 183 S HA 0.372 4.842 4.470 -0.000 0.000 0.245 183 S C 0.049 174.501 174.600 -0.246 0.000 1.117 183 S CA -0.395 57.702 58.200 -0.171 0.000 1.091 183 S CB -0.231 62.919 63.200 -0.083 0.000 0.887 183 S HN 0.244 nan 8.310 nan 0.000 0.491 184 L N 2.153 123.098 121.223 -0.464 0.000 2.397 184 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 184 L C 0.822 177.234 176.870 -0.765 0.000 1.148 184 L CA -0.323 54.108 54.840 -0.681 0.000 0.825 184 L CB 0.200 41.804 42.059 -0.757 0.000 1.117 184 L HN 0.499 nan 8.230 nan 0.000 0.456 185 Y N -0.480 119.624 120.300 -0.327 0.000 2.499 185 Y HA 0.456 5.006 4.550 -0.000 0.000 0.253 185 Y C 0.331 176.340 175.900 0.183 0.000 1.105 185 Y CA -0.662 57.371 58.100 -0.111 0.000 1.240 185 Y CB 0.543 38.956 38.460 -0.079 0.000 1.289 185 Y HN 0.512 nan 8.280 nan 0.000 0.534 186 T N 0.547 115.086 114.554 -0.025 0.000 2.886 186 T HA 0.544 4.894 4.350 -0.000 0.000 0.330 186 T C -2.144 172.496 174.700 -0.100 0.000 1.488 186 T CA -0.409 61.768 62.100 0.128 0.000 1.054 186 T CB 1.161 70.139 68.868 0.182 0.000 1.348 186 T HN 0.013 nan 8.240 nan 0.000 0.489 187 I N 5.274 125.749 120.570 -0.157 0.000 2.378 187 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 187 I C -1.938 174.096 176.117 -0.138 0.000 0.992 187 I CA -2.337 58.751 61.300 -0.352 0.000 1.154 187 I CB 1.945 39.602 38.000 -0.573 0.000 1.315 187 I HN 0.421 nan 8.210 nan 0.000 0.448 188 P HA -0.002 nan 4.420 nan 0.000 0.265 188 P C -0.566 176.625 177.300 -0.181 0.000 1.193 188 P CA -0.435 62.594 63.100 -0.118 0.000 0.765 188 P CB 0.542 32.184 31.700 -0.097 0.000 0.823 189 K N 2.025 122.282 120.400 -0.238 0.000 2.472 189 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 189 K C 1.170 177.347 176.600 -0.705 0.000 1.028 189 K CA 0.933 56.870 56.287 -0.583 0.000 1.045 189 K CB -0.717 31.641 32.500 -0.236 0.000 0.902 189 K HN 0.800 nan 8.250 nan 0.000 0.478 190 G N 4.274 112.255 108.800 -1.366 0.000 2.159 190 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.256 190 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.256 190 G C 0.400 175.170 174.900 -0.216 0.000 0.977 190 G CA 0.299 45.086 45.100 -0.521 0.000 0.652 190 G HN 0.758 nan 8.290 nan 0.000 0.531 191 F N 0.755 120.468 119.950 -0.396 0.000 2.087 191 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 191 F C 2.201 177.823 175.800 -0.296 0.000 1.100 191 F CA 2.578 60.376 58.000 -0.337 0.000 1.226 191 F CB -0.328 38.372 39.000 -0.500 0.000 0.983 191 F HN 0.184 nan 8.300 nan 0.000 0.479 192 F N 0.321 120.299 119.950 0.047 0.000 2.558 192 F HA 0.244 4.771 4.527 -0.000 0.000 0.298 192 F C 1.841 177.677 175.800 0.059 0.000 1.119 192 F CA 0.662 58.622 58.000 -0.067 0.000 1.451 192 F CB -0.928 37.981 39.000 -0.151 0.000 1.091 192 F HN 0.277 nan 8.300 nan 0.000 0.563 193 G N 0.712 109.670 108.800 0.263 0.000 2.552 193 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 193 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 193 G C 0.894 175.968 174.900 0.291 0.000 1.234 193 G CA 0.361 45.584 45.100 0.205 0.000 0.944 193 G HN 0.521 nan 8.290 nan 0.000 0.568 194 S N -1.055 114.782 115.700 0.228 0.000 2.559 194 S HA 0.321 4.791 4.470 -0.000 0.000 0.226 194 S C 0.660 175.388 174.600 0.214 0.000 1.000 194 S CA 0.996 59.322 58.200 0.210 0.000 0.948 194 S CB 0.203 63.490 63.200 0.146 0.000 0.870 194 S HN 1.338 nan 8.310 nan 0.000 0.497 195 H N 1.799 120.956 119.070 0.145 0.000 2.897 195 H HA 0.443 4.998 4.556 -0.000 0.000 0.347 195 H C -0.041 175.384 175.328 0.163 0.000 1.068 195 H CA -0.428 55.697 56.048 0.128 0.000 1.426 195 H CB 0.231 30.058 29.762 0.109 0.000 1.410 195 H HN 0.247 nan 8.280 nan 0.000 0.597 196 L N 5.113 126.031 121.223 -0.509 0.000 2.380 196 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 196 L C -1.037 175.562 176.870 -0.452 0.000 1.138 196 L CA -0.278 54.350 54.840 -0.353 0.000 0.832 196 L CB 0.487 42.401 42.059 -0.242 0.000 1.124 196 L HN 0.689 nan 8.230 nan 0.000 0.454 197 L N 8.159 129.338 121.223 -0.073 0.000 2.462 197 L HA 0.514 4.854 4.340 -0.000 0.000 0.255 197 L C -2.001 174.936 176.870 0.112 0.000 1.076 197 L CA -1.669 53.240 54.840 0.114 0.000 0.920 197 L CB 1.034 43.304 42.059 0.352 0.000 1.214 197 L HN 0.434 nan 8.230 nan 0.000 0.472 198 P HA -0.197 nan 4.420 nan 0.000 0.219 198 P C -0.579 176.617 177.300 -0.172 0.000 1.161 198 P CA 1.855 64.932 63.100 -0.039 0.000 0.909 198 P CB 0.059 31.846 31.700 0.146 0.000 0.793 199 F N -1.717 118.327 119.950 0.157 0.000 2.507 199 F HA 0.629 5.156 4.527 -0.000 0.000 0.328 199 F C -0.130 175.837 175.800 0.278 0.000 1.136 199 F CA -1.077 57.003 58.000 0.134 0.000 0.930 199 F CB 1.482 40.499 39.000 0.030 0.000 1.166 199 F HN -0.215 nan 8.300 nan 0.000 0.436 200 A N 3.683 126.736 122.820 0.388 0.000 2.375 200 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 200 A C -1.696 176.102 177.584 0.356 0.000 1.066 200 A CA -0.478 51.853 52.037 0.490 0.000 0.722 200 A CB 0.415 19.769 19.000 0.589 0.000 1.206 200 A HN 0.492 nan 8.150 nan 0.000 0.435 201 F N 2.356 122.569 119.950 0.439 0.000 2.388 201 F HA 0.511 5.038 4.527 -0.000 0.000 0.358 201 F C 0.648 176.663 175.800 0.360 0.000 1.122 201 F CA -0.564 57.694 58.000 0.430 0.000 1.056 201 F CB 1.538 40.758 39.000 0.367 0.000 1.155 201 F HN 0.446 nan 8.300 nan 0.000 0.461 202 L N 2.864 124.422 121.223 0.558 0.000 2.966 202 L HA 0.116 4.456 4.340 -0.000 0.000 0.262 202 L C 0.986 178.240 176.870 0.641 0.000 1.165 202 L CA -0.297 54.897 54.840 0.589 0.000 0.978 202 L CB -0.245 42.210 42.059 0.659 0.000 1.337 202 L HN 0.609 nan 8.230 nan 0.000 0.563 203 H N -0.204 119.172 119.070 0.509 0.000 2.703 203 H HA 0.232 4.788 4.556 -0.000 0.000 0.377 203 H C 0.977 176.508 175.328 0.337 0.000 1.392 203 H CA 0.327 56.641 56.048 0.442 0.000 1.458 203 H CB 0.497 30.465 29.762 0.342 0.000 1.529 203 H HN 0.107 nan 8.280 nan 0.000 0.619 204 G N 0.599 109.615 108.800 0.361 0.000 2.153 204 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 204 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 204 G C -0.316 174.597 174.900 0.022 0.000 0.994 204 G CA 0.263 45.470 45.100 0.177 0.000 0.698 204 G HN 0.835 nan 8.290 nan 0.000 0.521 205 N N -0.150 118.521 118.700 -0.049 0.000 2.272 205 N HA 0.467 5.207 4.740 -0.000 0.000 0.305 205 N C -2.990 172.202 175.510 -0.528 0.000 1.103 205 N CA -1.592 51.190 53.050 -0.447 0.000 0.791 205 N CB 2.447 40.360 38.487 -0.956 0.000 1.356 205 N HN -0.159 nan 8.380 nan 0.000 0.486 206 P HA 0.142 nan 4.420 nan 0.000 0.220 206 P C -0.639 176.589 177.300 -0.120 0.000 1.778 206 P CA -0.285 62.708 63.100 -0.179 0.000 0.912 206 P CB -0.799 30.852 31.700 -0.082 0.000 1.861 207 W N 1.025 122.420 121.300 0.159 0.000 2.476 207 W HA -0.006 4.654 4.660 -0.000 0.000 0.338 207 W C 0.739 177.328 176.519 0.116 0.000 1.328 207 W CA -0.658 56.786 57.345 0.166 0.000 1.300 207 W CB -0.001 29.594 29.460 0.225 0.000 1.252 207 W HN 0.122 nan 8.180 nan 0.000 0.568 208 L N 6.821 128.251 121.223 0.345 0.000 2.302 208 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 208 L C -0.285 176.624 176.870 0.064 0.000 1.090 208 L CA -0.563 54.373 54.840 0.161 0.000 0.866 208 L CB -0.221 41.923 42.059 0.142 0.000 1.244 208 L HN 0.422 nan 8.230 nan 0.000 0.435 209 c N 5.876 124.407 118.600 -0.114 0.000 2.459 209 c HA 0.430 5.000 4.570 -0.000 0.000 0.358 209 c C 0.468 174.250 174.090 -0.514 0.000 1.162 209 c CA -0.464 55.566 56.329 -0.498 0.000 1.559 209 c CB -2.213 39.780 42.510 -0.863 0.000 2.132 209 c HN 0.957 nan 8.230 nan 0.000 0.536 210 N N 0.622 119.191 118.700 -0.218 0.000 3.204 210 N HA 0.277 5.017 4.740 -0.000 0.000 0.285 210 N C 0.405 176.049 175.510 0.223 0.000 1.536 210 N CA -0.883 52.203 53.050 0.060 0.000 0.832 210 N CB -0.071 38.449 38.487 0.055 0.000 1.645 210 N HN 0.209 nan 8.380 nan 0.000 0.586 211 c N -0.363 118.368 118.600 0.218 0.000 2.398 211 c HA -0.088 4.482 4.570 -0.000 0.000 0.279 211 c C 2.016 176.222 174.090 0.193 0.000 1.250 211 c CA 1.206 57.656 56.329 0.201 0.000 1.786 211 c CB -1.311 41.278 42.510 0.131 0.000 2.018 211 c HN 0.755 nan 8.230 nan 0.000 0.494 212 E N -0.016 120.285 120.200 0.168 0.000 2.274 212 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 212 E C 1.659 178.392 176.600 0.221 0.000 0.996 212 E CA 0.319 56.822 56.400 0.173 0.000 0.840 212 E CB -0.290 29.498 29.700 0.147 0.000 0.772 212 E HN 0.602 nan 8.360 nan 0.000 0.491 213 I N 0.200 120.909 120.570 0.232 0.000 3.564 213 I HA -0.033 4.137 4.170 -0.000 0.000 0.294 213 I C 1.214 177.522 176.117 0.318 0.000 1.289 213 I CA 0.438 61.904 61.300 0.277 0.000 1.325 213 I CB 0.046 38.163 38.000 0.195 0.000 1.039 213 I HN 0.091 nan 8.210 nan 0.000 0.474 214 L N -0.837 120.567 121.223 0.301 0.000 2.083 214 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 214 L C 2.397 179.425 176.870 0.263 0.000 1.083 214 L CA 1.549 56.547 54.840 0.263 0.000 0.752 214 L CB -0.979 41.207 42.059 0.212 0.000 0.899 214 L HN 0.355 nan 8.230 nan 0.000 0.433 215 Y N 0.193 120.627 120.300 0.223 0.000 2.145 215 Y HA -0.336 4.214 4.550 -0.000 0.000 0.286 215 Y C 2.456 178.575 175.900 0.366 0.000 1.145 215 Y CA 1.444 59.694 58.100 0.249 0.000 1.148 215 Y CB -0.534 38.056 38.460 0.218 0.000 0.981 215 Y HN 0.064 nan 8.280 nan 0.000 0.507 216 F N 1.596 121.554 119.950 0.014 0.000 2.095 216 F HA -0.177 4.349 4.527 -0.000 0.000 0.298 216 F C 2.692 178.489 175.800 -0.006 0.000 1.104 216 F CA 2.106 60.077 58.000 -0.047 0.000 1.232 216 F CB -0.917 38.078 39.000 -0.008 0.000 0.987 216 F HN 0.130 nan 8.300 nan 0.000 0.475 217 R N 0.123 120.648 120.500 0.041 0.000 2.083 217 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 217 R C 2.559 178.826 176.300 -0.055 0.000 1.137 217 R CA 1.458 57.523 56.100 -0.058 0.000 0.951 217 R CB -0.431 29.907 30.300 0.064 0.000 0.851 217 R HN 0.128 nan 8.270 nan 0.000 0.434 218 R N -0.423 120.068 120.500 -0.015 0.000 2.096 218 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 218 R C 1.887 178.134 176.300 -0.089 0.000 1.127 218 R CA 1.718 57.798 56.100 -0.034 0.000 0.968 218 R CB -0.467 29.843 30.300 0.016 0.000 0.861 218 R HN 0.422 nan 8.270 nan 0.000 0.440 219 W N 1.229 122.345 121.300 -0.306 0.000 2.379 219 W HA -0.151 4.509 4.660 -0.000 0.000 0.307 219 W C 1.753 178.066 176.519 -0.342 0.000 1.200 219 W CA 1.221 58.359 57.345 -0.346 0.000 1.297 219 W CB -0.476 28.715 29.460 -0.448 0.000 1.140 219 W HN -0.015 nan 8.180 nan 0.000 0.507 220 L N 0.452 121.493 121.223 -0.305 0.000 2.042 220 L HA -0.306 4.034 4.340 -0.000 0.000 0.210 220 L C 2.648 179.235 176.870 -0.472 0.000 1.076 220 L CA 1.835 56.380 54.840 -0.492 0.000 0.749 220 L CB -1.026 40.799 42.059 -0.391 0.000 0.893 220 L HN 0.130 nan 8.230 nan 0.000 0.432 221 Q N -0.495 119.133 119.800 -0.286 0.000 2.119 221 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 221 Q C 1.443 177.267 176.000 -0.295 0.000 0.972 221 Q CA 1.311 56.986 55.803 -0.212 0.000 0.847 221 Q CB -0.108 28.581 28.738 -0.083 0.000 0.903 221 Q HN 0.471 nan 8.270 nan 0.000 0.433 222 D N 0.033 120.219 120.400 -0.357 0.000 2.347 222 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 222 D C 0.640 176.647 176.300 -0.490 0.000 0.985 222 D CA 0.601 54.389 54.000 -0.355 0.000 0.879 222 D CB 0.108 40.729 40.800 -0.299 0.000 0.919 222 D HN 0.173 nan 8.370 nan 0.000 0.526 223 N N -0.215 118.057 118.700 -0.713 0.000 2.299 223 N HA 0.175 4.914 4.740 -0.000 0.000 0.246 223 N C 1.051 176.158 175.510 -0.671 0.000 1.254 223 N CA 0.001 52.573 53.050 -0.797 0.000 0.879 223 N CB 1.258 38.902 38.487 -1.405 0.000 1.214 223 N HN -0.042 nan 8.380 nan 0.000 0.510 224 A N 1.774 124.261 122.820 -0.555 0.000 1.997 224 A HA -0.224 4.095 4.320 -0.000 0.000 0.221 224 A C 1.889 179.183 177.584 -0.484 0.000 1.172 224 A CA 1.592 53.315 52.037 -0.524 0.000 0.645 224 A CB -0.319 18.385 19.000 -0.494 0.000 0.813 224 A HN 0.538 nan 8.150 nan 0.000 0.454 225 E N -1.454 118.484 120.200 -0.436 0.000 2.479 225 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 225 E C 0.274 176.591 176.600 -0.471 0.000 1.049 225 E CA 0.202 56.344 56.400 -0.430 0.000 0.870 225 E CB -0.072 29.438 29.700 -0.317 0.000 0.944 225 E HN 0.505 nan 8.360 nan 0.000 0.492 226 N N 0.686 119.130 118.700 -0.426 0.000 2.184 226 N HA 0.097 4.837 4.740 -0.000 0.000 0.206 226 N C -0.592 174.831 175.510 -0.145 0.000 1.151 226 N CA 0.039 52.939 53.050 -0.251 0.000 0.878 226 N CB 1.646 40.006 38.487 -0.212 0.000 1.014 226 N HN -0.023 nan 8.380 nan 0.000 0.512 227 V N 2.438 122.154 119.914 -0.331 0.000 2.364 227 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 227 V C -0.616 175.293 176.094 -0.308 0.000 1.036 227 V CA -0.362 61.835 62.300 -0.171 0.000 0.880 227 V CB -0.107 31.606 31.823 -0.183 0.000 0.991 227 V HN 0.044 nan 8.190 nan 0.000 0.460 228 Y N 2.937 123.050 120.300 -0.311 0.000 2.587 228 Y HA 0.692 5.242 4.550 -0.000 0.000 0.337 228 Y C 0.144 175.984 175.900 -0.100 0.000 1.065 228 Y CA -0.975 56.909 58.100 -0.360 0.000 1.126 228 Y CB 1.990 40.062 38.460 -0.647 0.000 1.279 228 Y HN 0.309 nan 8.280 nan 0.000 0.489 229 V N 0.801 120.889 119.914 0.290 0.000 2.459 229 V HA 0.192 4.312 4.120 -0.000 0.000 0.295 229 V C -1.362 175.142 176.094 0.684 0.000 1.029 229 V CA -1.066 61.427 62.300 0.321 0.000 0.874 229 V CB 1.468 33.265 31.823 -0.043 0.000 0.985 229 V HN 0.771 nan 8.190 nan 0.000 0.438 230 W N 5.256 127.011 121.300 0.758 0.000 2.329 230 W HA 0.676 5.336 4.660 -0.000 0.000 0.312 230 W C -0.234 176.464 176.519 0.297 0.000 1.054 230 W CA -0.635 57.019 57.345 0.514 0.000 1.245 230 W CB 1.235 30.868 29.460 0.288 0.000 1.255 230 W HN 0.392 nan 8.180 nan 0.000 0.436 231 K N 3.766 123.964 120.400 -0.338 0.000 2.221 231 K HA 0.372 4.692 4.320 -0.000 0.000 0.258 231 K C -0.999 175.141 176.600 -0.766 0.000 0.944 231 K CA -0.634 55.448 56.287 -0.341 0.000 0.823 231 K CB 1.797 34.197 32.500 -0.167 0.000 1.113 231 K HN 0.505 nan 8.250 nan 0.000 0.431 232 Q N 1.210 120.716 119.800 -0.491 0.000 2.345 232 Q HA 0.784 5.124 4.340 -0.000 0.000 0.268 232 Q C -0.747 175.161 176.000 -0.154 0.000 1.054 232 Q CA -0.608 54.955 55.803 -0.400 0.000 0.835 232 Q CB 1.945 30.638 28.738 -0.075 0.000 1.339 232 Q HN 0.724 nan 8.270 nan 0.000 0.447 233 G N 0.365 109.092 108.800 -0.121 0.000 2.682 233 G HA2 0.368 4.328 3.960 -0.000 0.000 0.303 233 G HA3 0.368 4.328 3.960 -0.000 0.000 0.303 233 G C -1.451 173.419 174.900 -0.049 0.000 1.341 233 G CA -0.659 44.401 45.100 -0.067 0.000 0.784 233 G HN 0.494 nan 8.290 nan 0.000 0.497 234 V N 1.448 121.339 119.914 -0.038 0.000 2.390 234 V HA 0.220 4.340 4.120 -0.000 0.000 0.260 234 V C 0.712 176.784 176.094 -0.037 0.000 1.043 234 V CA 1.577 63.857 62.300 -0.033 0.000 1.047 234 V CB -0.285 31.522 31.823 -0.027 0.000 1.066 234 V HN 0.963 nan 8.190 nan 0.000 0.481 235 D N 1.648 122.025 120.400 -0.038 0.000 2.911 235 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 235 D C -0.053 176.221 176.300 -0.043 0.000 1.041 235 D CA 1.416 55.394 54.000 -0.037 0.000 1.013 235 D CB -0.536 40.244 40.800 -0.033 0.000 1.093 235 D HN 0.523 nan 8.370 nan 0.000 0.431 236 V N 0.228 120.107 119.914 -0.059 0.000 2.555 236 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 236 V C -0.992 175.021 176.094 -0.134 0.000 1.038 236 V CA -0.416 61.836 62.300 -0.079 0.000 0.887 236 V CB 1.844 33.621 31.823 -0.076 0.000 0.991 236 V HN 0.015 nan 8.190 nan 0.000 0.434 237 K N 5.563 125.875 120.400 -0.148 0.000 2.604 237 K HA 0.754 5.074 4.320 -0.000 0.000 0.247 237 K C -0.789 175.652 176.600 -0.264 0.000 0.956 237 K CA -0.307 55.815 56.287 -0.275 0.000 0.896 237 K CB 1.938 34.382 32.500 -0.093 0.000 1.131 237 K HN 0.831 nan 8.250 nan 0.000 0.440 238 A N 3.706 126.298 122.820 -0.380 0.000 2.337 238 A HA 0.791 5.111 4.320 -0.000 0.000 0.331 238 A C -0.677 176.829 177.584 -0.129 0.000 1.137 238 A CA -0.733 51.186 52.037 -0.197 0.000 0.807 238 A CB 0.945 19.872 19.000 -0.123 0.000 1.250 238 A HN 0.683 nan 8.150 nan 0.000 0.468 239 M N 1.769 121.430 119.600 0.102 0.000 2.197 239 M HA 0.369 4.849 4.480 -0.000 0.000 0.301 239 M C -1.193 175.330 176.300 0.372 0.000 0.987 239 M CA -0.071 55.439 55.300 0.349 0.000 0.921 239 M CB 2.354 35.175 32.600 0.367 0.000 1.569 239 M HN 0.701 nan 8.290 nan 0.000 0.431 240 T N 0.830 115.630 114.554 0.410 0.000 2.848 240 T HA 0.263 4.613 4.350 -0.000 0.000 0.285 240 T C -0.319 174.468 174.700 0.145 0.000 0.995 240 T CA -0.580 61.683 62.100 0.271 0.000 0.970 240 T CB 1.846 70.773 68.868 0.098 0.000 0.976 240 T HN 0.588 nan 8.240 nan 0.000 0.441 241 S N 3.167 118.765 115.700 -0.170 0.000 2.498 241 S HA 0.270 4.740 4.470 -0.000 0.000 0.281 241 S C 0.047 174.406 174.600 -0.402 0.000 1.265 241 S CA -0.336 57.401 58.200 -0.771 0.000 1.071 241 S CB -0.560 62.159 63.200 -0.802 0.000 0.894 241 S HN 0.832 nan 8.310 nan 0.000 0.491 242 N N 4.402 122.875 118.700 -0.379 0.000 3.049 242 N HA 0.029 4.769 4.740 -0.000 0.000 0.241 242 N C 0.188 175.561 175.510 -0.228 0.000 1.323 242 N CA -0.350 52.552 53.050 -0.247 0.000 0.824 242 N CB 0.770 39.174 38.487 -0.138 0.000 1.557 242 N HN 0.435 nan 8.380 nan 0.000 0.612 243 V N 3.500 123.217 119.914 -0.329 0.000 2.490 243 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 243 V C 2.135 178.113 176.094 -0.193 0.000 1.061 243 V CA 2.638 64.730 62.300 -0.348 0.000 1.064 243 V CB -0.409 31.040 31.823 -0.623 0.000 0.670 243 V HN 0.735 nan 8.190 nan 0.000 0.461 244 A N 0.064 122.806 122.820 -0.130 0.000 2.225 244 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 244 A C 2.401 180.048 177.584 0.106 0.000 1.164 244 A CA 1.671 53.765 52.037 0.096 0.000 0.710 244 A CB -0.668 18.404 19.000 0.121 0.000 0.780 244 A HN 0.861 nan 8.150 nan 0.000 0.473 245 S N -0.687 115.057 115.700 0.073 0.000 2.423 245 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 245 S C 0.639 175.398 174.600 0.264 0.000 1.014 245 S CA 0.640 58.922 58.200 0.138 0.000 0.965 245 S CB -0.740 62.519 63.200 0.097 0.000 0.785 245 S HN 0.165 nan 8.310 nan 0.000 0.495 246 V N 4.169 124.221 119.914 0.230 0.000 2.415 246 V HA 0.275 4.395 4.120 -0.000 0.000 0.267 246 V C 0.099 176.340 176.094 0.245 0.000 1.042 246 V CA -0.234 62.222 62.300 0.260 0.000 1.000 246 V CB -0.166 31.661 31.823 0.006 0.000 1.015 246 V HN 0.634 nan 8.190 nan 0.000 0.478 247 Q N 3.664 123.735 119.800 0.450 0.000 2.421 247 Q HA 0.521 4.861 4.340 -0.000 0.000 0.280 247 Q C -1.078 175.238 176.000 0.526 0.000 1.085 247 Q CA -0.938 55.107 55.803 0.404 0.000 0.807 247 Q CB 1.543 30.461 28.738 0.299 0.000 1.405 247 Q HN 0.503 nan 8.270 nan 0.000 0.419 248 c N 2.273 121.145 118.600 0.453 0.000 2.642 248 c HA 0.031 4.601 4.570 -0.000 0.000 0.420 248 c C 0.539 174.883 174.090 0.423 0.000 1.349 248 c CA 0.592 57.149 56.329 0.380 0.000 1.821 248 c CB -1.086 41.513 42.510 0.149 0.000 2.637 248 c HN 1.033 nan 8.230 nan 0.000 0.605 249 D N 1.146 121.716 120.400 0.283 0.000 3.028 249 D HA -0.237 4.403 4.640 -0.000 0.000 0.211 249 D C 0.841 177.261 176.300 0.201 0.000 1.136 249 D CA 1.909 56.041 54.000 0.220 0.000 0.987 249 D CB -1.060 39.900 40.800 0.266 0.000 1.128 249 D HN 0.860 nan 8.370 nan 0.000 0.406 250 N N -1.315 117.534 118.700 0.249 0.000 2.979 250 N HA -0.198 4.542 4.740 -0.000 0.000 0.234 250 N C -0.464 175.150 175.510 0.173 0.000 0.938 250 N CA 1.350 54.524 53.050 0.207 0.000 0.961 250 N CB -1.289 37.266 38.487 0.115 0.000 1.089 250 N HN 0.545 nan 8.380 nan 0.000 0.576 251 S N 0.402 116.204 115.700 0.171 0.000 2.508 251 S HA 0.335 4.805 4.470 -0.000 0.000 0.284 251 S C 1.112 175.658 174.600 -0.091 0.000 1.192 251 S CA 0.128 58.333 58.200 0.008 0.000 1.070 251 S CB 1.187 64.338 63.200 -0.080 0.000 1.004 251 S HN 0.194 nan 8.310 nan 0.000 0.493 252 D N 3.604 123.945 120.400 -0.098 0.000 2.392 252 D HA -0.101 4.539 4.640 -0.000 0.000 0.228 252 D C 0.968 177.132 176.300 -0.226 0.000 1.003 252 D CA 0.409 54.356 54.000 -0.088 0.000 0.917 252 D CB -0.116 40.660 40.800 -0.039 0.000 0.890 252 D HN 0.684 nan 8.370 nan 0.000 0.532 253 K N -0.095 119.983 120.400 -0.537 0.000 2.280 253 K HA -0.027 4.292 4.320 -0.000 0.000 0.202 253 K C -0.157 176.043 176.600 -0.666 0.000 1.047 253 K CA 0.669 56.496 56.287 -0.767 0.000 0.942 253 K CB -0.155 31.578 32.500 -1.277 0.000 0.739 253 K HN 0.279 nan 8.250 nan 0.000 0.457 254 F N -1.519 118.463 119.950 0.053 0.000 2.839 254 F HA 0.374 4.900 4.527 -0.000 0.000 0.344 254 F C -3.219 172.611 175.800 0.049 0.000 1.242 254 F CA -3.888 54.136 58.000 0.040 0.000 1.091 254 F CB 0.449 39.480 39.000 0.051 0.000 1.374 254 F HN -0.321 nan 8.300 nan 0.000 0.553 255 P HA 0.187 nan 4.420 nan 0.000 0.271 255 P C 0.938 178.299 177.300 0.101 0.000 1.218 255 P CA -0.277 62.916 63.100 0.155 0.000 0.780 255 P CB 1.544 33.328 31.700 0.141 0.000 0.901 256 V N 2.299 122.268 119.914 0.092 0.000 2.548 256 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 256 V C 1.938 178.022 176.094 -0.016 0.000 1.055 256 V CA 1.706 64.013 62.300 0.012 0.000 1.065 256 V CB -1.651 30.088 31.823 -0.139 0.000 0.681 256 V HN 0.639 nan 8.190 nan 0.000 0.462 257 Y N 2.661 122.883 120.300 -0.129 0.000 2.574 257 Y HA -0.089 4.460 4.550 -0.000 0.000 0.294 257 Y C 1.502 177.367 175.900 -0.058 0.000 1.142 257 Y CA 1.197 59.209 58.100 -0.146 0.000 1.314 257 Y CB -0.367 37.977 38.460 -0.193 0.000 0.991 257 Y HN 0.427 nan 8.280 nan 0.000 0.555 258 K N -0.560 119.508 120.400 -0.554 0.000 3.084 258 K HA 0.126 4.446 4.320 -0.000 0.000 0.210 258 K C -1.288 175.228 176.600 -0.139 0.000 1.137 258 K CA -0.660 55.340 56.287 -0.477 0.000 1.010 258 K CB -0.548 31.497 32.500 -0.759 0.000 0.806 258 K HN 0.219 nan 8.250 nan 0.000 0.460 259 Y N 3.074 123.282 120.300 -0.153 0.000 2.383 259 Y HA 0.260 4.810 4.550 -0.000 0.000 0.344 259 Y C -1.537 174.325 175.900 -0.063 0.000 0.986 259 Y CA -2.554 55.496 58.100 -0.082 0.000 1.175 259 Y CB 1.222 39.655 38.460 -0.045 0.000 1.152 259 Y HN 0.062 nan 8.280 nan 0.000 0.511 260 P HA -0.087 nan 4.420 nan 0.000 0.211 260 P C 0.463 177.354 177.300 -0.681 0.000 1.179 260 P CA 2.103 64.904 63.100 -0.497 0.000 0.910 260 P CB -0.070 31.444 31.700 -0.310 0.000 0.785 261 G N 1.007 109.178 108.800 -1.048 0.000 2.368 261 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.290 261 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.290 261 G C 0.821 175.570 174.900 -0.252 0.000 1.098 261 G CA 0.244 44.971 45.100 -0.622 0.000 1.073 261 G HN 0.174 nan 8.290 nan 0.000 0.511 262 K N 0.120 120.400 120.400 -0.200 0.000 2.007 262 K HA -0.227 4.093 4.320 -0.000 0.000 0.231 262 K C 2.391 178.953 176.600 -0.063 0.000 1.044 262 K CA 2.314 58.537 56.287 -0.106 0.000 0.996 262 K CB -0.854 31.607 32.500 -0.066 0.000 0.738 262 K HN 0.959 nan 8.250 nan 0.000 0.447 263 G N -0.182 108.598 108.800 -0.034 0.000 3.371 263 G HA2 0.081 4.041 3.960 -0.000 0.000 0.248 263 G HA3 0.081 4.041 3.960 -0.000 0.000 0.248 263 G C 0.074 174.976 174.900 0.004 0.000 1.161 263 G CA -0.397 44.696 45.100 -0.012 0.000 0.796 263 G HN 0.244 nan 8.290 nan 0.000 0.539 264 c N 1.833 120.436 118.600 0.005 0.000 2.629 264 c HA 0.339 4.909 4.570 -0.000 0.000 0.410 264 c C -0.935 173.171 174.090 0.026 0.000 1.339 264 c CA -1.367 54.980 56.329 0.031 0.000 1.810 264 c CB 0.475 43.017 42.510 0.053 0.000 2.549 264 c HN 0.376 nan 8.230 nan 0.000 0.589 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.118 63.100 0.031 0.000 0.800 265 P CB 0.000 31.720 31.700 0.033 0.000 0.726