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 1l9j_1_T DATA FIRST_RESID 8 DATA SEQUENCE GNFDLASLAI YSFWIFLAGL IYYLQTENMR EGYPLENEDG TPAANQGPFP DATA SEQUENCE LPKPKTFILP HGRGTLTVPG PESEDRPIAL ARTAVSEGFP HAPTGDPMKD DATA SEQUENCE GVGPASWVAR RDLPELDGHG HNKIKPMKAA AGFHVSAGKN PIGLPVRGCD DATA SEQUENCE LEIAGKVVDI WVDIPEQMAR FLEVELKDGS TRLLPMQMVK VQSNRVHVNA DATA SEQUENCE LSSDLFAGIP TIKSPTEVTL LEEDKICGYV AGGLMYAAPK RKSVVA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.819 174.900 -0.134 0.000 0.946 8 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 9 N N -0.120 118.485 118.700 -0.158 0.000 3.587 9 N HA 0.866 5.606 4.740 0.000 0.000 0.339 9 N C -0.965 174.400 175.510 -0.241 0.000 1.636 9 N CA -1.053 51.773 53.050 -0.373 0.000 0.788 9 N CB 1.146 39.433 38.487 -0.334 0.000 2.205 9 N HN 0.937 nan 8.380 nan 0.000 0.600 10 F N -2.945 117.002 119.950 -0.006 0.000 2.690 10 F HA 0.404 4.931 4.527 0.000 0.000 0.311 10 F C -1.562 174.238 175.800 -0.001 0.000 1.111 10 F CA -1.290 56.705 58.000 -0.008 0.000 1.003 10 F CB 0.569 39.560 39.000 -0.015 0.000 1.283 10 F HN 0.396 nan 8.300 nan 0.000 0.442 11 D N 2.791 123.348 120.400 0.261 0.000 2.356 11 D HA 0.035 4.675 4.640 0.000 0.000 0.272 11 D C 1.040 177.481 176.300 0.236 0.000 1.337 11 D CA 0.253 54.361 54.000 0.181 0.000 0.970 11 D CB 0.874 41.741 40.800 0.111 0.000 1.092 11 D HN 0.749 nan 8.370 nan 0.000 0.516 12 L N 4.822 126.197 121.223 0.254 0.000 2.189 12 L HA -0.150 4.190 4.340 0.000 0.000 0.214 12 L C 1.936 178.884 176.870 0.131 0.000 1.097 12 L CA 2.108 57.090 54.840 0.235 0.000 0.764 12 L CB -0.503 41.671 42.059 0.192 0.000 0.900 12 L HN 0.477 nan 8.230 nan 0.000 0.436 13 A N -1.077 121.805 122.820 0.104 0.000 1.840 13 A HA -0.144 4.176 4.320 0.000 0.000 0.214 13 A C 2.327 179.967 177.584 0.093 0.000 1.198 13 A CA 1.548 53.631 52.037 0.078 0.000 0.608 13 A CB -1.099 17.938 19.000 0.062 0.000 0.839 13 A HN 0.582 nan 8.150 nan 0.000 0.443 14 S N -0.308 115.453 115.700 0.102 0.000 2.537 14 S HA -0.089 4.381 4.470 0.000 0.000 0.240 14 S C 1.593 176.271 174.600 0.130 0.000 0.981 14 S CA 1.316 59.587 58.200 0.119 0.000 0.948 14 S CB -0.405 62.854 63.200 0.098 0.000 0.759 14 S HN 0.469 nan 8.310 nan 0.000 0.531 15 L N 1.570 122.852 121.223 0.098 0.000 2.145 15 L HA 0.427 4.767 4.340 0.000 0.000 0.201 15 L C 2.517 179.472 176.870 0.142 0.000 1.075 15 L CA 1.418 56.294 54.840 0.059 0.000 0.773 15 L CB -1.278 40.748 42.059 -0.055 0.000 0.936 15 L HN 0.208 nan 8.230 nan 0.000 0.451 16 A N 0.050 122.936 122.820 0.110 0.000 1.865 16 A HA -0.244 4.076 4.320 0.000 0.000 0.217 16 A C 2.298 179.973 177.584 0.153 0.000 1.191 16 A CA 2.188 54.286 52.037 0.103 0.000 0.623 16 A CB -1.150 17.880 19.000 0.051 0.000 0.826 16 A HN 0.495 nan 8.150 nan 0.000 0.444 17 I N -1.622 119.042 120.570 0.156 0.000 2.194 17 I HA -0.278 3.892 4.170 0.000 0.000 0.246 17 I C 2.206 178.534 176.117 0.352 0.000 1.093 17 I CA 1.924 63.341 61.300 0.195 0.000 1.355 17 I CB -0.570 37.568 38.000 0.230 0.000 1.046 17 I HN 0.515 nan 8.210 nan 0.000 0.413 18 Y N 0.889 121.337 120.300 0.245 0.000 2.070 18 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 18 Y C 2.731 178.769 175.900 0.229 0.000 1.148 18 Y CA 2.286 60.541 58.100 0.257 0.000 1.125 18 Y CB -0.808 37.731 38.460 0.131 0.000 0.975 18 Y HN 0.225 nan 8.280 nan 0.000 0.492 19 S N 0.737 116.598 115.700 0.268 0.000 2.368 19 S HA -0.297 4.173 4.470 0.000 0.000 0.226 19 S C 1.756 176.414 174.600 0.097 0.000 1.044 19 S CA 1.671 59.958 58.200 0.145 0.000 1.062 19 S CB -1.236 62.049 63.200 0.143 0.000 0.931 19 S HN 0.598 nan 8.310 nan 0.000 0.440 20 F N 1.171 121.116 119.950 -0.008 0.000 2.043 20 F HA -0.222 4.305 4.527 0.000 0.000 0.297 20 F C 1.992 177.792 175.800 0.000 0.000 1.118 20 F CA 1.512 59.484 58.000 -0.047 0.000 1.202 20 F CB -0.873 37.976 39.000 -0.252 0.000 0.965 20 F HN 0.241 nan 8.300 nan 0.000 0.482 21 W N 0.483 121.732 121.300 -0.085 0.000 2.318 21 W HA -0.297 4.363 4.660 0.000 0.000 0.313 21 W C 2.419 178.759 176.519 -0.299 0.000 1.221 21 W CA 0.976 58.185 57.345 -0.228 0.000 1.266 21 W CB -0.584 28.812 29.460 -0.108 0.000 1.150 21 W HN 0.028 nan 8.180 nan 0.000 0.496 22 I N -0.502 120.029 120.570 -0.065 0.000 2.151 22 I HA -0.327 3.843 4.170 0.000 0.000 0.243 22 I C 2.218 178.281 176.117 -0.090 0.000 1.080 22 I CA 1.648 62.877 61.300 -0.119 0.000 1.339 22 I CB -2.058 35.850 38.000 -0.154 0.000 1.039 22 I HN 0.033 nan 8.210 nan 0.000 0.409 23 F N 1.841 121.655 119.950 -0.228 0.000 2.046 23 F HA -0.270 4.257 4.527 0.000 0.000 0.297 23 F C 2.443 178.072 175.800 -0.286 0.000 1.123 23 F CA 1.612 59.469 58.000 -0.239 0.000 1.199 23 F CB -0.779 38.069 39.000 -0.253 0.000 0.972 23 F HN -0.006 nan 8.300 nan 0.000 0.474 24 L N 1.329 122.094 121.223 -0.763 0.000 1.997 24 L HA -0.218 4.122 4.340 0.000 0.000 0.216 24 L C 2.550 179.181 176.870 -0.398 0.000 1.074 24 L CA 2.462 56.862 54.840 -0.733 0.000 0.763 24 L CB -1.641 40.025 42.059 -0.655 0.000 0.890 24 L HN 0.292 nan 8.230 nan 0.000 0.434 25 A N -0.647 122.053 122.820 -0.201 0.000 1.903 25 A HA -0.208 4.112 4.320 0.000 0.000 0.219 25 A C 2.385 179.923 177.584 -0.076 0.000 1.191 25 A CA 2.133 54.127 52.037 -0.071 0.000 0.638 25 A CB -1.751 17.227 19.000 -0.038 0.000 0.823 25 A HN 0.599 nan 8.150 nan 0.000 0.451 26 G N -0.536 108.160 108.800 -0.173 0.000 2.440 26 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 26 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 26 G C 1.488 176.341 174.900 -0.078 0.000 1.154 26 G CA 1.314 46.337 45.100 -0.128 0.000 0.767 26 G HN 0.493 nan 8.290 nan 0.000 0.552 27 L N 0.869 121.907 121.223 -0.309 0.000 2.027 27 L HA 0.028 4.368 4.340 0.000 0.000 0.206 27 L C 2.656 179.499 176.870 -0.046 0.000 1.074 27 L CA 1.184 55.911 54.840 -0.188 0.000 0.745 27 L CB -0.464 41.337 42.059 -0.430 0.000 0.898 27 L HN 0.104 nan 8.230 nan 0.000 0.433 28 I N -0.905 119.613 120.570 -0.086 0.000 2.145 28 I HA -0.377 3.793 4.170 0.000 0.000 0.244 28 I C 2.523 178.599 176.117 -0.069 0.000 1.075 28 I CA 1.780 63.041 61.300 -0.065 0.000 1.332 28 I CB -1.534 36.465 38.000 -0.002 0.000 1.033 28 I HN 0.376 nan 8.210 nan 0.000 0.410 29 Y N 0.989 121.259 120.300 -0.050 0.000 2.097 29 Y HA -0.364 4.186 4.550 0.000 0.000 0.282 29 Y C 2.902 178.776 175.900 -0.043 0.000 1.152 29 Y CA 2.140 60.254 58.100 0.023 0.000 1.136 29 Y CB -0.764 37.768 38.460 0.119 0.000 0.975 29 Y HN 0.198 nan 8.280 nan 0.000 0.498 30 Y N 0.549 120.867 120.300 0.031 0.000 2.053 30 Y HA -0.329 4.221 4.550 0.000 0.000 0.277 30 Y C 2.116 177.910 175.900 -0.177 0.000 1.159 30 Y CA 2.070 60.139 58.100 -0.052 0.000 1.125 30 Y CB -1.064 37.379 38.460 -0.027 0.000 0.969 30 Y HN 0.187 nan 8.280 nan 0.000 0.492 31 L N -0.110 120.851 121.223 -0.436 0.000 1.963 31 L HA -0.330 4.010 4.340 0.000 0.000 0.220 31 L C 2.637 179.207 176.870 -0.499 0.000 1.076 31 L CA 2.006 56.517 54.840 -0.548 0.000 0.772 31 L CB -1.126 40.729 42.059 -0.340 0.000 0.892 31 L HN 0.249 nan 8.230 nan 0.000 0.435 32 Q N 0.408 119.880 119.800 -0.547 0.000 2.029 32 Q HA -0.250 4.090 4.340 0.000 0.000 0.209 32 Q C 2.241 177.868 176.000 -0.622 0.000 0.999 32 Q CA 3.168 58.550 55.803 -0.703 0.000 0.857 32 Q CB -0.799 27.139 28.738 -1.333 0.000 0.926 32 Q HN 0.654 nan 8.270 nan 0.000 0.415 33 T N -2.274 111.913 114.554 -0.611 0.000 2.849 33 T HA -0.173 4.177 4.350 0.000 0.000 0.270 33 T C 1.615 176.122 174.700 -0.320 0.000 1.066 33 T CA 1.531 63.379 62.100 -0.421 0.000 1.130 33 T CB -0.317 68.356 68.868 -0.325 0.000 0.864 33 T HN 0.318 nan 8.240 nan 0.000 0.481 34 E N 1.592 121.584 120.200 -0.346 0.000 2.358 34 E HA 0.046 4.397 4.350 0.000 0.000 0.195 34 E C 1.404 177.857 176.600 -0.245 0.000 1.010 34 E CA 0.418 56.645 56.400 -0.289 0.000 0.856 34 E CB -0.330 29.099 29.700 -0.452 0.000 0.795 34 E HN 0.510 nan 8.360 nan 0.000 0.504 35 N N -0.061 118.466 118.700 -0.289 0.000 2.320 35 N HA 0.125 4.865 4.740 0.000 0.000 0.237 35 N C 0.002 175.368 175.510 -0.240 0.000 1.129 35 N CA 0.119 53.036 53.050 -0.222 0.000 0.854 35 N CB 0.366 38.723 38.487 -0.218 0.000 1.083 35 N HN 0.273 nan 8.380 nan 0.000 0.504 36 M N -0.633 118.785 119.600 -0.304 0.000 2.412 36 M HA 0.221 4.701 4.480 0.000 0.000 0.315 36 M C 1.007 177.212 176.300 -0.158 0.000 1.092 36 M CA -0.060 54.972 55.300 -0.446 0.000 0.974 36 M CB 0.636 32.798 32.600 -0.730 0.000 1.437 36 M HN -0.106 nan 8.290 nan 0.000 0.524 37 R N 0.871 121.325 120.500 -0.077 0.000 2.339 37 R HA 0.073 4.413 4.340 0.000 0.000 0.199 37 R C -0.177 176.154 176.300 0.051 0.000 1.018 37 R CA 0.682 56.778 56.100 -0.007 0.000 1.036 37 R CB 0.119 30.421 30.300 0.004 0.000 0.899 37 R HN 0.314 nan 8.270 nan 0.000 0.473 38 E N -1.386 118.868 120.200 0.090 0.000 2.413 38 E HA 0.239 4.589 4.350 0.000 0.000 0.277 38 E C 0.219 176.943 176.600 0.206 0.000 0.958 38 E CA -0.253 56.215 56.400 0.113 0.000 0.779 38 E CB 1.779 31.524 29.700 0.076 0.000 1.278 38 E HN 0.057 nan 8.360 nan 0.000 0.456 39 G N 0.605 109.473 108.800 0.113 0.000 2.228 39 G HA2 -0.312 3.648 3.960 0.000 0.000 0.270 39 G HA3 -0.312 3.648 3.960 0.000 0.000 0.270 39 G C -0.274 174.578 174.900 -0.081 0.000 0.976 39 G CA 1.043 46.157 45.100 0.024 0.000 0.636 39 G HN 0.327 nan 8.290 nan 0.000 0.542 40 Y N 0.505 120.797 120.300 -0.012 0.000 2.487 40 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 40 Y C -1.532 174.365 175.900 -0.006 0.000 1.076 40 Y CA -2.409 55.686 58.100 -0.009 0.000 1.115 40 Y CB 0.966 39.421 38.460 -0.009 0.000 1.235 40 Y HN -0.035 nan 8.280 nan 0.000 0.468 41 P HA 0.164 nan 4.420 nan 0.000 0.272 41 P C -0.829 176.423 177.300 -0.080 0.000 1.254 41 P CA -0.378 62.776 63.100 0.091 0.000 0.795 41 P CB 0.563 32.301 31.700 0.063 0.000 1.022 42 L N 0.506 121.661 121.223 -0.113 0.000 2.399 42 L HA 0.337 4.677 4.340 0.000 0.000 0.266 42 L C 0.808 177.622 176.870 -0.094 0.000 1.114 42 L CA -0.089 54.640 54.840 -0.184 0.000 0.804 42 L CB 0.422 42.378 42.059 -0.172 0.000 1.146 42 L HN 0.427 nan 8.230 nan 0.000 0.451 43 E N 1.052 121.195 120.200 -0.095 0.000 2.410 43 E HA 0.411 4.761 4.350 0.000 0.000 0.269 43 E C -1.222 175.351 176.600 -0.045 0.000 0.937 43 E CA -1.005 55.362 56.400 -0.055 0.000 0.793 43 E CB 1.656 31.327 29.700 -0.048 0.000 1.314 43 E HN 0.489 nan 8.360 nan 0.000 0.447 44 N N 0.704 119.391 118.700 -0.021 0.000 2.491 44 N HA 0.096 4.836 4.740 0.000 0.000 0.279 44 N C 0.319 175.837 175.510 0.013 0.000 1.236 44 N CA -0.260 52.787 53.050 -0.006 0.000 0.982 44 N CB 0.571 39.062 38.487 0.006 0.000 1.194 44 N HN 0.484 nan 8.380 nan 0.000 0.582 45 E N -0.039 120.187 120.200 0.043 0.000 2.515 45 E HA -0.150 4.200 4.350 0.000 0.000 0.201 45 E C 0.542 177.212 176.600 0.117 0.000 1.071 45 E CA 0.380 56.850 56.400 0.116 0.000 0.880 45 E CB 0.169 29.990 29.700 0.202 0.000 0.828 45 E HN 0.461 nan 8.360 nan 0.000 0.540 46 D N -0.024 120.410 120.400 0.056 0.000 2.106 46 D HA -0.099 4.541 4.640 0.000 0.000 0.203 46 D C 1.508 177.820 176.300 0.020 0.000 0.977 46 D CA 1.802 55.821 54.000 0.031 0.000 0.844 46 D CB 0.341 41.152 40.800 0.018 0.000 1.002 46 D HN 0.274 nan 8.370 nan 0.000 0.461 47 G N -0.187 108.620 108.800 0.011 0.000 2.370 47 G HA2 -0.139 3.821 3.960 0.000 0.000 0.174 47 G HA3 -0.139 3.821 3.960 0.000 0.000 0.174 47 G C 0.487 175.383 174.900 -0.006 0.000 1.002 47 G CA 0.516 45.617 45.100 0.001 0.000 0.730 47 G HN 0.642 nan 8.290 nan 0.000 0.497 48 T N -1.185 113.367 114.554 -0.004 0.000 2.923 48 T HA 0.736 5.086 4.350 0.000 0.000 0.281 48 T C -2.995 171.700 174.700 -0.008 0.000 0.995 48 T CA -1.962 60.135 62.100 -0.005 0.000 0.985 48 T CB 2.360 71.227 68.868 -0.001 0.000 1.114 48 T HN -0.041 nan 8.240 nan 0.000 0.548 49 P HA 0.263 nan 4.420 nan 0.000 0.266 49 P C 0.204 177.499 177.300 -0.007 0.000 1.195 49 P CA -0.149 62.947 63.100 -0.007 0.000 0.768 49 P CB 0.312 32.012 31.700 0.001 0.000 0.838 50 A N 4.059 126.871 122.820 -0.013 0.000 2.119 50 A HA 0.256 4.576 4.320 0.000 0.000 0.216 50 A C 1.700 179.281 177.584 -0.004 0.000 1.152 50 A CA 1.333 53.362 52.037 -0.013 0.000 0.708 50 A CB -1.240 17.744 19.000 -0.026 0.000 0.805 50 A HN 0.586 nan 8.150 nan 0.000 0.460 51 A N -0.789 122.032 122.820 0.002 0.000 3.925 51 A HA -0.323 3.997 4.320 0.000 0.000 0.247 51 A C 0.751 178.340 177.584 0.009 0.000 0.630 51 A CA 1.648 53.689 52.037 0.007 0.000 1.174 51 A CB -2.178 16.824 19.000 0.004 0.000 1.222 51 A HN 0.769 nan 8.150 nan 0.000 0.676 52 N N -0.032 118.672 118.700 0.006 0.000 2.817 52 N HA 0.333 5.073 4.740 0.000 0.000 0.234 52 N C 0.916 176.437 175.510 0.019 0.000 1.066 52 N CA -0.421 52.633 53.050 0.008 0.000 0.926 52 N CB 0.138 38.626 38.487 0.001 0.000 1.176 52 N HN 0.490 nan 8.380 nan 0.000 0.506 53 Q N 1.644 121.467 119.800 0.039 0.000 1.911 53 Q HA 0.245 4.585 4.340 0.000 0.000 0.202 53 Q C 0.859 176.924 176.000 0.108 0.000 0.976 53 Q CA 0.775 56.629 55.803 0.085 0.000 0.845 53 Q CB -0.058 28.745 28.738 0.109 0.000 0.903 53 Q HN 0.633 nan 8.270 nan 0.000 0.437 54 G N -0.359 108.488 108.800 0.078 0.000 2.355 54 G HA2 0.258 4.218 3.960 0.000 0.000 0.296 54 G HA3 0.258 4.218 3.960 0.000 0.000 0.296 54 G C -2.404 172.461 174.900 -0.059 0.000 1.507 54 G CA -0.465 44.663 45.100 0.047 0.000 0.823 54 G HN -0.011 nan 8.290 nan 0.000 0.569 55 P HA 0.073 nan 4.420 nan 0.000 0.228 55 P C -0.086 176.947 177.300 -0.444 0.000 1.151 55 P CA 0.615 63.489 63.100 -0.377 0.000 0.770 55 P CB 0.019 31.388 31.700 -0.553 0.000 0.786 56 F N 2.752 122.672 119.950 -0.050 0.000 2.404 56 F HA 0.409 4.936 4.527 0.000 0.000 0.339 56 F C -1.648 174.064 175.800 -0.147 0.000 1.105 56 F CA -3.151 54.736 58.000 -0.188 0.000 1.087 56 F CB 0.219 39.030 39.000 -0.315 0.000 1.143 56 F HN -0.149 nan 8.300 nan 0.000 0.491 57 P HA 0.264 nan 4.420 nan 0.000 0.284 57 P C -0.853 176.426 177.300 -0.036 0.000 1.253 57 P CA -0.379 62.739 63.100 0.029 0.000 0.800 57 P CB 1.243 33.001 31.700 0.096 0.000 0.961 58 L N 4.383 125.593 121.223 -0.023 0.000 2.453 58 L HA 0.207 4.547 4.340 0.000 0.000 0.272 58 L C -1.350 175.496 176.870 -0.040 0.000 1.182 58 L CA -1.661 53.148 54.840 -0.052 0.000 0.858 58 L CB -0.400 41.655 42.059 -0.007 0.000 1.120 58 L HN 0.293 nan 8.230 nan 0.000 0.474 59 P HA 0.117 nan 4.420 nan 0.000 0.274 59 P C -0.976 176.311 177.300 -0.021 0.000 1.231 59 P CA -0.537 62.540 63.100 -0.037 0.000 0.790 59 P CB 0.748 32.412 31.700 -0.061 0.000 0.951 60 K N 2.741 123.136 120.400 -0.008 0.000 2.401 60 K HA 0.181 4.501 4.320 0.000 0.000 0.278 60 K C -2.017 174.564 176.600 -0.032 0.000 1.018 60 K CA -1.215 55.065 56.287 -0.013 0.000 0.981 60 K CB -0.774 31.723 32.500 -0.006 0.000 0.933 60 K HN 0.375 nan 8.250 nan 0.000 0.477 61 P HA -0.132 nan 4.420 nan 0.000 0.263 61 P C -0.976 176.272 177.300 -0.088 0.000 1.175 61 P CA 0.452 63.520 63.100 -0.053 0.000 0.761 61 P CB 0.357 32.034 31.700 -0.037 0.000 0.794 62 K N 0.683 120.996 120.400 -0.145 0.000 2.267 62 K HA 0.720 5.040 4.320 0.000 0.000 0.246 62 K C -1.090 175.322 176.600 -0.313 0.000 0.954 62 K CA -0.759 55.386 56.287 -0.238 0.000 0.824 62 K CB 1.347 33.654 32.500 -0.322 0.000 1.167 62 K HN 0.149 nan 8.250 nan 0.000 0.431 63 T N 2.303 116.663 114.554 -0.323 0.000 2.792 63 T HA 0.439 4.789 4.350 0.000 0.000 0.280 63 T C -1.188 173.344 174.700 -0.280 0.000 0.990 63 T CA -0.526 61.426 62.100 -0.247 0.000 0.960 63 T CB 0.182 68.990 68.868 -0.100 0.000 0.939 63 T HN 0.332 nan 8.240 nan 0.000 0.439 64 F N 2.373 122.327 119.950 0.007 0.000 2.420 64 F HA 0.513 5.040 4.527 0.000 0.000 0.342 64 F C 0.588 176.392 175.800 0.005 0.000 1.113 64 F CA -1.632 56.372 58.000 0.006 0.000 1.059 64 F CB 0.888 39.892 39.000 0.007 0.000 1.128 64 F HN 0.426 nan 8.300 nan 0.000 0.475 65 I N 5.576 126.276 120.570 0.215 0.000 2.317 65 I HA 0.125 4.295 4.170 0.000 0.000 0.286 65 I C -0.672 175.494 176.117 0.082 0.000 1.119 65 I CA -0.667 60.700 61.300 0.111 0.000 1.228 65 I CB -0.088 37.954 38.000 0.069 0.000 1.476 65 I HN 0.280 nan 8.210 nan 0.000 0.514 66 L N 8.154 129.426 121.223 0.081 0.000 2.615 66 L HA 0.001 4.341 4.340 0.000 0.000 0.284 66 L C -1.549 175.329 176.870 0.014 0.000 1.237 66 L CA -0.344 54.522 54.840 0.043 0.000 0.905 66 L CB -0.705 41.387 42.059 0.055 0.000 1.149 66 L HN 0.345 nan 8.230 nan 0.000 0.499 67 P HA 0.079 nan 4.420 nan 0.000 0.274 67 P C -0.234 177.008 177.300 -0.097 0.000 1.256 67 P CA -0.134 62.865 63.100 -0.169 0.000 0.795 67 P CB 0.638 32.135 31.700 -0.337 0.000 1.038 68 H N -0.963 118.120 119.070 0.022 0.000 3.237 68 H HA -0.152 4.404 4.556 0.000 0.000 0.231 68 H C 0.981 176.326 175.328 0.029 0.000 1.148 68 H CA 1.194 57.258 56.048 0.026 0.000 1.155 68 H CB -2.164 27.614 29.762 0.026 0.000 1.210 68 H HN 0.959 nan 8.280 nan 0.000 0.317 69 G N 0.675 109.529 108.800 0.090 0.000 2.326 69 G HA2 -0.309 3.651 3.960 0.000 0.000 0.286 69 G HA3 -0.309 3.651 3.960 0.000 0.000 0.286 69 G C 0.799 175.744 174.900 0.075 0.000 1.096 69 G CA 0.410 45.553 45.100 0.071 0.000 1.003 69 G HN 0.366 nan 8.290 nan 0.000 0.503 70 R N -0.277 120.267 120.500 0.075 0.000 2.397 70 R HA 0.423 4.763 4.340 0.000 0.000 0.241 70 R C 1.665 177.999 176.300 0.056 0.000 0.914 70 R CA 1.261 57.402 56.100 0.068 0.000 1.071 70 R CB 0.143 30.489 30.300 0.077 0.000 1.116 70 R HN 1.765 nan 8.270 nan 0.000 0.524 71 G N 0.327 109.158 108.800 0.052 0.000 2.501 71 G HA2 -0.280 3.680 3.960 0.000 0.000 0.213 71 G HA3 -0.280 3.680 3.960 0.000 0.000 0.213 71 G C -0.200 174.734 174.900 0.056 0.000 1.158 71 G CA -0.167 44.962 45.100 0.048 0.000 1.079 71 G HN 0.340 nan 8.290 nan 0.000 0.586 72 T N -2.154 112.436 114.554 0.060 0.000 2.669 72 T HA 0.830 5.180 4.350 0.000 0.000 0.283 72 T C -0.944 173.811 174.700 0.091 0.000 1.019 72 T CA 0.041 62.188 62.100 0.077 0.000 1.039 72 T CB 2.161 71.063 68.868 0.057 0.000 1.374 72 T HN 2.255 nan 8.240 nan 0.000 0.523 73 L N 0.919 122.211 121.223 0.115 0.000 2.751 73 L HA 0.493 4.833 4.340 0.000 0.000 0.261 73 L C -1.781 175.153 176.870 0.106 0.000 0.927 73 L CA -0.185 54.732 54.840 0.128 0.000 0.968 73 L CB 1.538 43.706 42.059 0.181 0.000 1.432 73 L HN 1.031 nan 8.230 nan 0.000 0.439 74 T N 4.434 119.019 114.554 0.052 0.000 2.823 74 T HA 0.783 5.133 4.350 0.000 0.000 0.279 74 T C -0.377 174.331 174.700 0.013 0.000 0.998 74 T CA -0.441 61.657 62.100 -0.003 0.000 0.994 74 T CB 2.071 70.931 68.868 -0.014 0.000 0.960 74 T HN 0.639 nan 8.240 nan 0.000 0.448 75 V N 0.695 120.597 119.914 -0.021 0.000 2.932 75 V HA 0.787 4.907 4.120 0.000 0.000 0.307 75 V C -3.062 173.015 176.094 -0.029 0.000 1.147 75 V CA -2.838 59.464 62.300 0.004 0.000 0.951 75 V CB 2.261 34.116 31.823 0.053 0.000 1.031 75 V HN 0.637 nan 8.190 nan 0.000 0.426 76 P HA 0.649 nan 4.420 nan 0.000 0.280 76 P C -0.058 177.251 177.300 0.016 0.000 1.244 76 P CA 0.495 63.604 63.100 0.014 0.000 0.784 76 P CB 1.946 33.656 31.700 0.016 0.000 0.913 77 G N 2.757 111.573 108.800 0.027 0.000 2.772 77 G HA2 0.487 4.447 3.960 0.000 0.000 0.284 77 G HA3 0.487 4.447 3.960 0.000 0.000 0.284 77 G C -2.876 172.039 174.900 0.025 0.000 1.217 77 G CA -0.820 44.294 45.100 0.022 0.000 0.831 77 G HN 0.279 nan 8.290 nan 0.000 0.523 78 P HA 0.298 nan 4.420 nan 0.000 0.261 78 P C -0.815 176.495 177.300 0.018 0.000 1.183 78 P CA 0.308 63.418 63.100 0.017 0.000 0.761 78 P CB 0.897 32.607 31.700 0.016 0.000 0.785 79 E N 2.358 122.565 120.200 0.012 0.000 2.105 79 E HA 0.129 4.479 4.350 0.000 0.000 0.285 79 E C 0.817 177.416 176.600 -0.001 0.000 1.055 79 E CA -0.154 56.250 56.400 0.006 0.000 0.843 79 E CB 0.351 30.051 29.700 -0.001 0.000 1.067 79 E HN 0.420 nan 8.360 nan 0.000 0.398 80 S N 4.484 120.184 115.700 -0.000 0.000 2.455 80 S HA -0.202 4.268 4.470 0.000 0.000 0.199 80 S C 0.370 174.955 174.600 -0.025 0.000 1.169 80 S CA 0.749 58.946 58.200 -0.006 0.000 1.503 80 S CB -0.884 62.317 63.200 0.002 0.000 0.960 80 S HN 0.755 nan 8.310 nan 0.000 0.385 81 E N 0.696 120.870 120.200 -0.043 0.000 2.238 81 E HA -0.224 4.126 4.350 0.000 0.000 0.219 81 E C -1.587 174.962 176.600 -0.086 0.000 1.275 81 E CA 0.852 57.203 56.400 -0.081 0.000 0.714 81 E CB -2.531 27.123 29.700 -0.076 0.000 1.154 81 E HN 0.445 nan 8.360 nan 0.000 0.363 82 D N 1.619 121.978 120.400 -0.068 0.000 2.441 82 D HA 0.288 4.928 4.640 0.000 0.000 0.221 82 D C 0.057 176.314 176.300 -0.073 0.000 1.156 82 D CA -0.030 53.938 54.000 -0.052 0.000 0.896 82 D CB 0.446 41.235 40.800 -0.018 0.000 1.028 82 D HN 0.549 nan 8.370 nan 0.000 0.509 83 R N 0.629 121.070 120.500 -0.098 0.000 4.264 83 R HA 0.261 4.601 4.340 0.000 0.000 0.269 83 R C -3.214 173.025 176.300 -0.100 0.000 1.051 83 R CA -1.190 54.845 56.100 -0.108 0.000 1.332 83 R CB -0.463 29.674 30.300 -0.271 0.000 1.251 83 R HN -0.065 nan 8.270 nan 0.000 0.538 84 P HA -0.082 nan 4.420 nan 0.000 0.261 84 P C -0.686 176.590 177.300 -0.041 0.000 1.158 84 P CA 0.130 63.213 63.100 -0.028 0.000 0.758 84 P CB 0.357 32.057 31.700 0.001 0.000 0.763 85 I N 2.807 123.356 120.570 -0.036 0.000 2.287 85 I HA 0.222 4.392 4.170 0.000 0.000 0.290 85 I C 0.844 176.957 176.117 -0.006 0.000 1.069 85 I CA -0.239 61.043 61.300 -0.029 0.000 1.237 85 I CB 0.438 38.425 38.000 -0.021 0.000 1.418 85 I HN 0.334 nan 8.210 nan 0.000 0.481 86 A N 8.240 131.062 122.820 0.003 0.000 3.046 86 A HA 0.486 4.806 4.320 0.000 0.000 0.259 86 A C 0.114 177.704 177.584 0.010 0.000 1.843 86 A CA 0.291 52.333 52.037 0.007 0.000 1.451 86 A CB -0.936 18.074 19.000 0.015 0.000 1.025 86 A HN 0.653 nan 8.150 nan 0.000 0.625 87 L N -0.699 120.531 121.223 0.010 0.000 2.403 87 L HA 0.897 5.237 4.340 0.000 0.000 0.253 87 L C -0.136 176.721 176.870 -0.022 0.000 1.045 87 L CA -0.850 54.004 54.840 0.023 0.000 0.845 87 L CB 2.255 44.361 42.059 0.079 0.000 1.447 87 L HN 0.342 nan 8.230 nan 0.000 0.411 88 A N 0.374 123.160 122.820 -0.057 0.000 2.589 88 A HA 0.674 4.994 4.320 0.000 0.000 0.296 88 A C -0.746 176.666 177.584 -0.287 0.000 1.062 88 A CA -0.774 51.170 52.037 -0.155 0.000 0.686 88 A CB 1.741 20.687 19.000 -0.090 0.000 1.282 88 A HN 0.645 nan 8.150 nan 0.000 0.404 89 R N 0.044 120.264 120.500 -0.467 0.000 3.325 89 R HA 0.302 4.642 4.340 0.000 0.000 0.269 89 R C 0.193 176.419 176.300 -0.123 0.000 1.073 89 R CA 1.033 56.842 56.100 -0.485 0.000 1.142 89 R CB -0.153 29.970 30.300 -0.295 0.000 1.050 89 R HN 0.809 nan 8.270 nan 0.000 0.513 90 T N -1.331 113.214 114.554 -0.014 0.000 3.507 90 T HA 0.221 4.571 4.350 0.000 0.000 0.280 90 T C -0.088 174.570 174.700 -0.071 0.000 0.976 90 T CA 0.362 62.456 62.100 -0.010 0.000 1.096 90 T CB 0.424 69.323 68.868 0.052 0.000 1.168 90 T HN 0.686 nan 8.240 nan 0.000 0.463 91 A N 1.220 123.992 122.820 -0.080 0.000 2.309 91 A HA 0.735 5.055 4.320 0.000 0.000 0.317 91 A C 1.319 178.877 177.584 -0.042 0.000 1.134 91 A CA -0.197 51.735 52.037 -0.175 0.000 0.866 91 A CB 0.892 19.569 19.000 -0.539 0.000 1.329 91 A HN 0.397 nan 8.150 nan 0.000 0.477 92 V N -2.116 117.773 119.914 -0.042 0.000 3.129 92 V HA 0.147 4.267 4.120 0.000 0.000 0.259 92 V C 0.961 177.096 176.094 0.068 0.000 1.116 92 V CA 1.401 63.706 62.300 0.009 0.000 1.127 92 V CB -0.598 31.221 31.823 -0.006 0.000 0.742 92 V HN 0.653 nan 8.190 nan 0.000 0.474 93 S N 0.463 116.238 115.700 0.125 0.000 2.578 93 S HA 0.338 4.808 4.470 0.000 0.000 0.283 93 S C 0.186 174.975 174.600 0.314 0.000 1.195 93 S CA -0.634 57.691 58.200 0.209 0.000 1.050 93 S CB 0.757 64.113 63.200 0.260 0.000 1.012 93 S HN 0.561 nan 8.310 nan 0.000 0.511 94 E N 1.117 121.425 120.200 0.180 0.000 2.435 94 E HA 0.215 4.565 4.350 0.000 0.000 0.256 94 E C 1.248 177.852 176.600 0.007 0.000 1.245 94 E CA 0.951 57.419 56.400 0.114 0.000 0.989 94 E CB 0.014 29.737 29.700 0.038 0.000 0.983 94 E HN 1.111 nan 8.360 nan 0.000 0.480 95 G N 0.225 108.975 108.800 -0.084 0.000 2.162 95 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 95 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 95 G C -0.160 174.489 174.900 -0.419 0.000 0.976 95 G CA 0.245 45.181 45.100 -0.272 0.000 0.655 95 G HN 0.252 nan 8.290 nan 0.000 0.533 96 F N 0.660 120.615 119.950 0.007 0.000 2.458 96 F HA 0.606 5.133 4.527 0.000 0.000 0.330 96 F C -1.604 174.217 175.800 0.036 0.000 1.082 96 F CA -2.529 55.488 58.000 0.029 0.000 0.995 96 F CB 1.349 40.384 39.000 0.059 0.000 1.170 96 F HN -0.185 nan 8.300 nan 0.000 0.478 97 P HA 0.012 nan 4.420 nan 0.000 0.267 97 P C -1.223 176.266 177.300 0.315 0.000 1.201 97 P CA 0.275 63.468 63.100 0.156 0.000 0.775 97 P CB 0.226 32.012 31.700 0.143 0.000 0.854 98 H N 0.368 119.476 119.070 0.063 0.000 2.685 98 H HA 0.506 5.062 4.556 0.000 0.000 0.307 98 H C -0.120 175.233 175.328 0.042 0.000 1.017 98 H CA -1.181 54.895 56.048 0.046 0.000 1.237 98 H CB 1.179 30.960 29.762 0.032 0.000 1.409 98 H HN 0.455 nan 8.280 nan 0.000 0.488 99 A N 5.171 128.071 122.820 0.135 0.000 2.407 99 A HA 0.277 4.597 4.320 0.000 0.000 0.248 99 A C -2.321 175.294 177.584 0.051 0.000 1.082 99 A CA -1.347 50.739 52.037 0.082 0.000 0.785 99 A CB 0.030 19.061 19.000 0.052 0.000 1.020 99 A HN 0.433 nan 8.150 nan 0.000 0.489 100 P HA 0.134 nan 4.420 nan 0.000 0.271 100 P C 0.993 178.285 177.300 -0.012 0.000 1.216 100 P CA 0.245 63.345 63.100 0.001 0.000 0.771 100 P CB 0.880 32.552 31.700 -0.047 0.000 0.864 101 T N -0.183 114.363 114.554 -0.013 0.000 2.894 101 T HA 0.120 4.470 4.350 0.000 0.000 0.258 101 T C 1.144 175.832 174.700 -0.020 0.000 1.043 101 T CA 1.035 63.125 62.100 -0.016 0.000 1.141 101 T CB -0.652 68.208 68.868 -0.014 0.000 0.873 101 T HN 0.408 nan 8.240 nan 0.000 0.449 102 G N 0.680 109.466 108.800 -0.023 0.000 3.194 102 G HA2 0.451 4.411 3.960 0.000 0.000 0.160 102 G HA3 0.451 4.411 3.960 0.000 0.000 0.160 102 G C -1.314 173.555 174.900 -0.052 0.000 1.267 102 G CA -0.284 44.800 45.100 -0.026 0.000 0.962 102 G HN 0.310 nan 8.290 nan 0.000 0.612 103 D N 0.907 121.279 120.400 -0.047 0.000 2.347 103 D HA 0.305 4.945 4.640 0.000 0.000 0.235 103 D C -0.904 175.336 176.300 -0.101 0.000 1.149 103 D CA -2.219 51.731 54.000 -0.084 0.000 0.850 103 D CB 1.798 42.574 40.800 -0.040 0.000 1.061 103 D HN -0.050 nan 8.370 nan 0.000 0.487 104 P HA -0.205 nan 4.420 nan 0.000 0.215 104 P C 1.721 178.973 177.300 -0.081 0.000 1.157 104 P CA 0.871 63.842 63.100 -0.216 0.000 0.868 104 P CB 0.167 31.517 31.700 -0.583 0.000 0.788 105 M N -0.932 118.583 119.600 -0.142 0.000 2.337 105 M HA -0.163 4.317 4.480 0.000 0.000 0.261 105 M C 2.004 178.437 176.300 0.221 0.000 1.067 105 M CA 1.656 56.979 55.300 0.039 0.000 1.074 105 M CB -1.061 31.522 32.600 -0.029 0.000 1.395 105 M HN -0.016 nan 8.290 nan 0.000 0.431 106 K N 0.011 120.491 120.400 0.133 0.000 2.216 106 K HA 0.009 4.329 4.320 0.000 0.000 0.207 106 K C 1.502 178.183 176.600 0.136 0.000 1.041 106 K CA 0.800 57.167 56.287 0.134 0.000 0.966 106 K CB 0.043 32.587 32.500 0.072 0.000 0.955 106 K HN 0.037 nan 8.250 nan 0.000 0.468 107 D N 0.158 120.623 120.400 0.108 0.000 2.123 107 D HA -0.052 4.588 4.640 0.000 0.000 0.196 107 D C 0.245 176.689 176.300 0.240 0.000 0.992 107 D CA 1.929 56.009 54.000 0.134 0.000 0.833 107 D CB -0.103 40.739 40.800 0.069 0.000 0.954 107 D HN 0.469 nan 8.370 nan 0.000 0.455 108 G N 0.122 109.061 108.800 0.233 0.000 2.788 108 G HA2 0.066 4.026 3.960 0.000 0.000 0.301 108 G HA3 0.066 4.026 3.960 0.000 0.000 0.301 108 G C -0.159 174.831 174.900 0.150 0.000 1.000 108 G CA 0.042 45.337 45.100 0.325 0.000 1.267 108 G HN 0.505 nan 8.290 nan 0.000 0.578 109 V N -0.610 119.389 119.914 0.141 0.000 3.181 109 V HA 1.014 5.134 4.120 0.000 0.000 0.307 109 V C 1.587 177.774 176.094 0.156 0.000 1.310 109 V CA 0.190 62.549 62.300 0.099 0.000 1.067 109 V CB 1.084 32.950 31.823 0.073 0.000 1.081 109 V HN 2.558 nan 8.190 nan 0.000 0.453 110 G N 0.675 109.549 108.800 0.124 0.000 2.574 110 G HA2 -0.200 3.760 3.960 0.000 0.000 0.295 110 G HA3 -0.200 3.760 3.960 0.000 0.000 0.295 110 G C -1.198 173.762 174.900 0.099 0.000 1.300 110 G CA 0.472 45.647 45.100 0.125 0.000 0.944 110 G HN 1.162 nan 8.290 nan 0.000 0.551 111 P HA 0.265 nan 4.420 nan 0.000 0.288 111 P C 0.255 177.593 177.300 0.062 0.000 1.448 111 P CA 1.615 64.719 63.100 0.006 0.000 0.764 111 P CB -0.355 31.286 31.700 -0.097 0.000 1.472 112 A N -1.409 121.503 122.820 0.153 0.000 2.568 112 A HA 0.379 4.699 4.320 0.000 0.000 0.287 112 A C 0.694 178.429 177.584 0.252 0.000 0.967 112 A CA -0.135 52.020 52.037 0.197 0.000 1.004 112 A CB 0.139 19.294 19.000 0.259 0.000 1.233 112 A HN 0.081 nan 8.150 nan 0.000 0.513 113 S N 0.832 116.648 115.700 0.194 0.000 2.686 113 S HA 0.728 5.198 4.470 0.000 0.000 0.270 113 S C -0.458 174.320 174.600 0.297 0.000 1.194 113 S CA -0.170 58.133 58.200 0.171 0.000 0.990 113 S CB 0.541 63.759 63.200 0.030 0.000 1.029 113 S HN 0.797 nan 8.310 nan 0.000 0.560 114 W N -1.258 120.063 121.300 0.035 0.000 3.248 114 W HA 0.585 5.245 4.660 0.000 0.000 0.311 114 W C -2.373 174.158 176.519 0.020 0.000 1.258 114 W CA -0.987 56.375 57.345 0.028 0.000 1.191 114 W CB 0.004 29.481 29.460 0.029 0.000 1.389 114 W HN 0.302 nan 8.180 nan 0.000 0.561 115 V N 2.587 122.608 119.914 0.177 0.000 2.435 115 V HA 0.519 4.639 4.120 0.000 0.000 0.290 115 V C 0.845 177.044 176.094 0.174 0.000 1.030 115 V CA -0.673 61.648 62.300 0.036 0.000 0.881 115 V CB 0.988 32.835 31.823 0.040 0.000 0.983 115 V HN 0.712 nan 8.190 nan 0.000 0.445 116 A N 6.151 129.007 122.820 0.060 0.000 2.898 116 A HA 0.177 4.497 4.320 0.000 0.000 0.288 116 A C 0.767 178.435 177.584 0.140 0.000 1.771 116 A CA 0.177 52.322 52.037 0.180 0.000 1.383 116 A CB -0.701 18.343 19.000 0.074 0.000 1.028 116 A HN 0.825 nan 8.150 nan 0.000 0.595 117 R N 0.732 121.331 120.500 0.166 0.000 2.577 117 R HA 0.293 4.633 4.340 0.000 0.000 0.269 117 R C 0.635 176.988 176.300 0.088 0.000 1.084 117 R CA -0.869 55.295 56.100 0.107 0.000 1.163 117 R CB 0.758 31.119 30.300 0.101 0.000 1.100 117 R HN 0.759 nan 8.270 nan 0.000 0.547 118 R N 1.464 122.003 120.500 0.066 0.000 2.486 118 R HA -0.135 4.205 4.340 0.000 0.000 0.303 118 R C -0.395 175.934 176.300 0.050 0.000 0.958 118 R CA 0.237 56.369 56.100 0.055 0.000 1.077 118 R CB 0.182 30.511 30.300 0.048 0.000 0.921 118 R HN 0.443 nan 8.270 nan 0.000 0.406 119 D N 5.928 126.355 120.400 0.045 0.000 2.745 119 D HA 0.144 4.784 4.640 0.000 0.000 0.229 119 D C -0.852 175.462 176.300 0.024 0.000 1.088 119 D CA 0.300 54.318 54.000 0.031 0.000 1.054 119 D CB -0.335 40.481 40.800 0.027 0.000 1.132 119 D HN 0.370 nan 8.370 nan 0.000 0.464 120 L N 1.571 122.810 121.223 0.027 0.000 2.506 120 L HA 0.415 4.755 4.340 0.000 0.000 0.257 120 L C -2.415 174.472 176.870 0.029 0.000 0.964 120 L CA -1.968 52.887 54.840 0.025 0.000 0.836 120 L CB 2.875 44.950 42.059 0.027 0.000 1.384 120 L HN -0.077 nan 8.230 nan 0.000 0.410 121 P HA 0.026 nan 4.420 nan 0.000 0.272 121 P C -0.994 176.324 177.300 0.030 0.000 1.223 121 P CA -0.165 62.959 63.100 0.040 0.000 0.784 121 P CB 0.934 32.659 31.700 0.043 0.000 0.923 122 E N 1.396 121.620 120.200 0.039 0.000 2.257 122 E HA 0.214 4.564 4.350 0.000 0.000 0.278 122 E C -0.717 175.880 176.600 -0.004 0.000 1.049 122 E CA -0.578 55.836 56.400 0.023 0.000 0.876 122 E CB 0.164 29.885 29.700 0.035 0.000 1.035 122 E HN 0.227 nan 8.360 nan 0.000 0.419 123 L N 4.421 125.614 121.223 -0.050 0.000 2.357 123 L HA 0.232 4.572 4.340 0.000 0.000 0.273 123 L C 0.367 177.160 176.870 -0.129 0.000 1.080 123 L CA -0.105 54.659 54.840 -0.127 0.000 0.803 123 L CB 1.175 43.056 42.059 -0.296 0.000 1.174 123 L HN 0.677 nan 8.230 nan 0.000 0.443 124 D N 0.336 120.665 120.400 -0.118 0.000 2.430 124 D HA 0.305 4.945 4.640 0.000 0.000 0.285 124 D C 1.279 177.511 176.300 -0.114 0.000 1.210 124 D CA 0.056 54.001 54.000 -0.092 0.000 1.080 124 D CB -0.130 40.622 40.800 -0.079 0.000 1.134 124 D HN 0.466 nan 8.370 nan 0.000 0.562 125 G N -1.386 107.317 108.800 -0.162 0.000 2.453 125 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 125 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 125 G C 1.235 176.071 174.900 -0.107 0.000 1.201 125 G CA 0.741 45.740 45.100 -0.169 0.000 0.784 125 G HN 0.588 nan 8.290 nan 0.000 0.545 126 H N 0.960 119.999 119.070 -0.052 0.000 2.563 126 H HA 0.143 4.699 4.556 0.000 0.000 0.272 126 H C 2.244 177.518 175.328 -0.090 0.000 1.005 126 H CA 0.722 56.701 56.048 -0.115 0.000 1.171 126 H CB -0.235 29.330 29.762 -0.329 0.000 1.351 126 H HN 0.552 nan 8.280 nan 0.000 0.602 127 G N -0.047 108.717 108.800 -0.061 0.000 2.234 127 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 127 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 127 G C 0.448 175.351 174.900 0.005 0.000 0.997 127 G CA 0.255 45.267 45.100 -0.147 0.000 0.623 127 G HN 0.566 nan 8.290 nan 0.000 0.514 128 H N 0.539 119.579 119.070 -0.049 0.000 2.023 128 H HA 0.228 4.784 4.556 0.000 0.000 0.345 128 H C 0.501 175.787 175.328 -0.070 0.000 2.037 128 H CA 0.070 56.095 56.048 -0.037 0.000 1.367 128 H CB 0.195 29.960 29.762 0.006 0.000 1.630 128 H HN 0.213 nan 8.280 nan 0.000 0.505 129 N N 0.892 119.648 118.700 0.093 0.000 2.487 129 N HA 0.019 4.759 4.740 0.000 0.000 0.292 129 N C 0.721 176.242 175.510 0.019 0.000 1.108 129 N CA -0.127 52.937 53.050 0.022 0.000 0.956 129 N CB 1.950 40.433 38.487 -0.007 0.000 1.176 129 N HN 0.495 nan 8.380 nan 0.000 0.484 130 K N 1.298 121.707 120.400 0.014 0.000 2.243 130 K HA 0.194 4.514 4.320 0.000 0.000 0.201 130 K C -0.020 176.589 176.600 0.014 0.000 1.051 130 K CA 0.753 57.045 56.287 0.008 0.000 0.970 130 K CB 0.274 32.782 32.500 0.014 0.000 0.755 130 K HN 0.516 nan 8.250 nan 0.000 0.465 131 I N 2.294 122.896 120.570 0.054 0.000 2.390 131 I HA 0.240 4.410 4.170 0.000 0.000 0.283 131 I C -1.087 175.038 176.117 0.014 0.000 1.016 131 I CA -0.706 60.661 61.300 0.112 0.000 1.151 131 I CB 1.735 39.919 38.000 0.308 0.000 1.293 131 I HN -0.137 nan 8.210 nan 0.000 0.458 132 K N 6.974 127.294 120.400 -0.132 0.000 2.323 132 K HA 0.460 4.780 4.320 0.000 0.000 0.259 132 K C -2.664 173.662 176.600 -0.458 0.000 0.947 132 K CA -1.855 54.240 56.287 -0.321 0.000 0.819 132 K CB 1.999 34.336 32.500 -0.272 0.000 1.109 132 K HN 0.139 nan 8.250 nan 0.000 0.429 133 P HA -0.044 nan 4.420 nan 0.000 0.261 133 P C 0.704 177.777 177.300 -0.378 0.000 1.203 133 P CA 0.311 62.880 63.100 -0.886 0.000 0.767 133 P CB 0.446 31.444 31.700 -1.170 0.000 0.785 134 M N 3.854 123.336 119.600 -0.196 0.000 2.164 134 M HA -0.307 4.173 4.480 0.000 0.000 0.251 134 M C 0.989 177.253 176.300 -0.060 0.000 1.087 134 M CA 1.873 57.118 55.300 -0.092 0.000 1.071 134 M CB -0.040 32.565 32.600 0.008 0.000 1.347 134 M HN 0.141 nan 8.290 nan 0.000 0.399 135 K N -0.219 120.134 120.400 -0.079 0.000 2.591 135 K HA 0.157 4.477 4.320 0.000 0.000 0.197 135 K C 0.382 176.933 176.600 -0.082 0.000 1.026 135 K CA 0.742 56.999 56.287 -0.050 0.000 1.127 135 K CB -0.110 32.369 32.500 -0.035 0.000 0.871 135 K HN 0.450 nan 8.250 nan 0.000 0.507 136 A N -0.371 122.373 122.820 -0.126 0.000 2.569 136 A HA 0.494 4.814 4.320 0.000 0.000 0.284 136 A C 0.228 177.738 177.584 -0.123 0.000 0.948 136 A CA -0.215 51.739 52.037 -0.137 0.000 1.007 136 A CB 0.394 19.263 19.000 -0.217 0.000 1.232 136 A HN 0.132 nan 8.150 nan 0.000 0.530 137 A N -0.128 122.645 122.820 -0.078 0.000 2.281 137 A HA 0.778 5.098 4.320 0.000 0.000 0.329 137 A C 0.504 178.162 177.584 0.123 0.000 1.122 137 A CA 0.050 52.059 52.037 -0.046 0.000 0.850 137 A CB 0.783 19.692 19.000 -0.152 0.000 1.207 137 A HN 1.415 nan 8.150 nan 0.000 0.495 138 A N 0.428 123.393 122.820 0.243 0.000 3.094 138 A HA 0.539 4.859 4.320 0.000 0.000 0.288 138 A C 0.979 178.734 177.584 0.285 0.000 1.519 138 A CA 0.256 52.435 52.037 0.238 0.000 1.227 138 A CB -1.385 17.731 19.000 0.194 0.000 1.175 138 A HN 2.656 nan 8.150 nan 0.000 0.568 139 G N -0.043 108.904 108.800 0.246 0.000 2.270 139 G HA2 -0.170 3.790 3.960 0.000 0.000 0.224 139 G HA3 -0.170 3.790 3.960 0.000 0.000 0.224 139 G C -0.508 174.421 174.900 0.049 0.000 1.079 139 G CA -0.448 44.720 45.100 0.112 0.000 0.807 139 G HN 0.469 nan 8.290 nan 0.000 0.492 140 F N 2.935 122.947 119.950 0.102 0.000 2.325 140 F HA 0.466 4.993 4.527 0.000 0.000 0.369 140 F C 0.962 176.832 175.800 0.116 0.000 1.095 140 F CA -1.180 56.880 58.000 0.100 0.000 1.082 140 F CB 0.803 39.821 39.000 0.029 0.000 1.289 140 F HN 0.403 nan 8.300 nan 0.000 0.462 141 H N 0.966 120.086 119.070 0.082 0.000 2.508 141 H HA 0.601 5.157 4.556 0.000 0.000 0.344 141 H C -0.744 174.627 175.328 0.073 0.000 1.192 141 H CA -1.261 54.825 56.048 0.064 0.000 1.290 141 H CB 0.940 30.713 29.762 0.018 0.000 1.571 141 H HN 0.205 nan 8.280 nan 0.000 0.555 142 V N 2.578 122.528 119.914 0.059 0.000 2.372 142 V HA 0.101 4.221 4.120 0.000 0.000 0.261 142 V C 0.815 176.902 176.094 -0.013 0.000 1.055 142 V CA 0.466 62.766 62.300 -0.000 0.000 0.930 142 V CB 0.373 32.225 31.823 0.047 0.000 1.031 142 V HN 0.934 nan 8.190 nan 0.000 0.479 143 S N 2.678 118.320 115.700 -0.096 0.000 2.893 143 S HA 0.234 4.704 4.470 0.000 0.000 0.258 143 S C 1.403 175.985 174.600 -0.031 0.000 1.034 143 S CA 0.379 58.554 58.200 -0.042 0.000 1.167 143 S CB 0.678 63.837 63.200 -0.070 0.000 1.137 143 S HN 0.728 nan 8.310 nan 0.000 0.650 144 A N 1.357 124.159 122.820 -0.030 0.000 2.121 144 A HA 0.575 4.895 4.320 0.000 0.000 0.218 144 A C 1.714 179.300 177.584 0.003 0.000 1.154 144 A CA 1.404 53.434 52.037 -0.012 0.000 0.679 144 A CB -0.759 18.238 19.000 -0.004 0.000 0.795 144 A HN 1.402 nan 8.150 nan 0.000 0.458 145 G N -0.655 108.150 108.800 0.009 0.000 2.340 145 G HA2 -0.001 3.959 3.960 0.000 0.000 0.106 145 G HA3 -0.001 3.959 3.960 0.000 0.000 0.106 145 G C -0.197 174.715 174.900 0.020 0.000 2.445 145 G CA -0.063 45.046 45.100 0.015 0.000 1.363 145 G HN 0.702 nan 8.290 nan 0.000 0.412 146 K N 1.442 121.855 120.400 0.022 0.000 2.156 146 K HA 0.581 4.901 4.320 0.000 0.000 0.254 146 K C -1.242 175.377 176.600 0.032 0.000 0.950 146 K CA -0.924 55.378 56.287 0.026 0.000 0.849 146 K CB 2.204 34.719 32.500 0.025 0.000 1.100 146 K HN 0.340 nan 8.250 nan 0.000 0.434 147 N N 3.301 122.022 118.700 0.035 0.000 2.437 147 N HA 0.163 4.903 4.740 0.000 0.000 0.259 147 N C -1.723 173.813 175.510 0.043 0.000 0.983 147 N CA -1.533 51.542 53.050 0.041 0.000 0.937 147 N CB 1.275 39.787 38.487 0.043 0.000 1.122 147 N HN 0.420 nan 8.380 nan 0.000 0.499 148 P HA 0.125 nan 4.420 nan 0.000 0.230 148 P C 0.604 177.937 177.300 0.056 0.000 1.168 148 P CA 0.178 63.310 63.100 0.053 0.000 0.793 148 P CB 0.678 32.414 31.700 0.059 0.000 0.851 149 I N 0.663 121.269 120.570 0.059 0.000 2.821 149 I HA 0.051 4.221 4.170 0.000 0.000 0.294 149 I C 1.709 177.855 176.117 0.048 0.000 1.210 149 I CA 1.489 62.824 61.300 0.059 0.000 1.430 149 I CB -0.355 37.682 38.000 0.061 0.000 1.356 149 I HN 0.213 nan 8.210 nan 0.000 0.563 150 G N 5.165 113.993 108.800 0.046 0.000 2.279 150 G HA2 -0.217 3.743 3.960 0.000 0.000 0.223 150 G HA3 -0.217 3.743 3.960 0.000 0.000 0.223 150 G C 0.195 175.115 174.900 0.033 0.000 1.015 150 G CA -0.510 44.612 45.100 0.037 0.000 0.621 150 G HN 0.452 nan 8.290 nan 0.000 0.506 151 L N 2.999 124.245 121.223 0.037 0.000 2.453 151 L HA 0.454 4.794 4.340 0.000 0.000 0.261 151 L C -1.336 175.555 176.870 0.035 0.000 1.179 151 L CA -1.937 52.924 54.840 0.034 0.000 0.813 151 L CB 0.571 42.654 42.059 0.038 0.000 1.110 151 L HN 0.072 nan 8.230 nan 0.000 0.466 152 P HA 0.191 nan 4.420 nan 0.000 0.276 152 P C -1.162 176.157 177.300 0.032 0.000 1.252 152 P CA -0.309 62.803 63.100 0.020 0.000 0.802 152 P CB 1.714 33.418 31.700 0.008 0.000 1.035 153 V N 2.346 122.269 119.914 0.014 0.000 2.483 153 V HA 0.454 4.574 4.120 0.000 0.000 0.297 153 V C 0.414 176.473 176.094 -0.058 0.000 1.027 153 V CA -0.583 61.736 62.300 0.032 0.000 0.855 153 V CB 1.382 33.260 31.823 0.092 0.000 0.995 153 V HN 0.667 nan 8.190 nan 0.000 0.424 154 R N 3.106 123.611 120.500 0.009 0.000 2.750 154 R HA 0.876 5.216 4.340 0.000 0.000 0.281 154 R C 0.174 176.481 176.300 0.011 0.000 0.972 154 R CA -0.519 55.562 56.100 -0.032 0.000 0.912 154 R CB 2.063 32.397 30.300 0.057 0.000 1.187 154 R HN 0.676 nan 8.270 nan 0.000 0.464 155 G N 0.196 108.961 108.800 -0.058 0.000 2.509 155 G HA2 0.156 4.116 3.960 0.000 0.000 0.269 155 G HA3 0.156 4.116 3.960 0.000 0.000 0.269 155 G C 0.990 175.870 174.900 -0.035 0.000 1.416 155 G CA -0.337 44.761 45.100 -0.004 0.000 1.052 155 G HN 0.977 nan 8.290 nan 0.000 0.542 156 C N -0.564 118.724 119.300 -0.020 0.000 2.411 156 C HA -0.040 4.420 4.460 0.000 0.000 0.279 156 C C 1.943 177.005 174.990 0.120 0.000 1.288 156 C CA 1.215 60.273 59.018 0.068 0.000 1.764 156 C CB -0.987 26.777 27.740 0.041 0.000 1.974 156 C HN 0.668 nan 8.230 nan 0.000 0.498 157 D N 1.619 122.066 120.400 0.078 0.000 2.358 157 D HA -0.045 4.595 4.640 0.000 0.000 0.241 157 D C 1.381 177.719 176.300 0.062 0.000 1.094 157 D CA 0.476 54.511 54.000 0.058 0.000 0.907 157 D CB -0.663 40.157 40.800 0.033 0.000 0.893 157 D HN 0.748 nan 8.370 nan 0.000 0.528 158 L N -1.596 119.698 121.223 0.118 0.000 4.914 158 L HA -0.224 4.116 4.340 0.000 0.000 0.443 158 L C -0.034 176.863 176.870 0.046 0.000 1.095 158 L CA 1.217 56.119 54.840 0.103 0.000 0.975 158 L CB -1.340 40.749 42.059 0.051 0.000 1.914 158 L HN 0.117 nan 8.230 nan 0.000 0.837 159 E N 1.258 121.468 120.200 0.016 0.000 2.130 159 E HA 0.437 4.787 4.350 0.000 0.000 0.284 159 E C 0.446 177.006 176.600 -0.067 0.000 1.018 159 E CA -0.460 55.926 56.400 -0.022 0.000 0.817 159 E CB 0.923 30.607 29.700 -0.028 0.000 1.078 159 E HN 0.223 nan 8.360 nan 0.000 0.396 160 I N 1.246 121.779 120.570 -0.062 0.000 3.141 160 I HA -0.171 3.999 4.170 0.000 0.000 0.295 160 I C 1.220 177.226 176.117 -0.184 0.000 1.252 160 I CA 0.714 61.955 61.300 -0.100 0.000 1.406 160 I CB 0.289 38.253 38.000 -0.060 0.000 1.333 160 I HN 0.549 nan 8.210 nan 0.000 0.594 161 A N 2.831 125.488 122.820 -0.272 0.000 2.664 161 A HA 0.630 4.950 4.320 0.000 0.000 0.222 161 A C 0.457 177.905 177.584 -0.228 0.000 1.320 161 A CA 0.477 52.295 52.037 -0.365 0.000 1.029 161 A CB 0.456 18.932 19.000 -0.874 0.000 1.318 161 A HN 1.014 nan 8.150 nan 0.000 0.589 162 G N -0.002 108.715 108.800 -0.139 0.000 2.325 162 G HA2 0.472 4.432 3.960 0.000 0.000 0.295 162 G HA3 0.472 4.432 3.960 0.000 0.000 0.295 162 G C -1.694 173.201 174.900 -0.009 0.000 1.274 162 G CA -0.057 45.015 45.100 -0.046 0.000 0.857 162 G HN 0.782 nan 8.290 nan 0.000 0.499 163 K N -0.913 119.500 120.400 0.022 0.000 2.502 163 K HA 0.724 5.044 4.320 0.000 0.000 0.257 163 K C -0.669 175.963 176.600 0.054 0.000 0.938 163 K CA -0.938 55.370 56.287 0.035 0.000 0.819 163 K CB 2.462 34.977 32.500 0.025 0.000 1.333 163 K HN 0.473 nan 8.250 nan 0.000 0.434 164 V N 3.035 122.985 119.914 0.061 0.000 2.557 164 V HA -0.077 4.043 4.120 0.000 0.000 0.301 164 V C 0.916 177.052 176.094 0.071 0.000 1.026 164 V CA 0.120 62.464 62.300 0.073 0.000 1.137 164 V CB 0.728 32.594 31.823 0.072 0.000 0.917 164 V HN 0.757 nan 8.190 nan 0.000 0.484 165 V N 2.733 122.698 119.914 0.084 0.000 2.911 165 V HA 0.276 4.396 4.120 0.000 0.000 0.237 165 V C 0.330 176.487 176.094 0.105 0.000 1.156 165 V CA 0.773 63.124 62.300 0.086 0.000 1.180 165 V CB 0.466 32.341 31.823 0.087 0.000 0.932 165 V HN 0.948 nan 8.190 nan 0.000 0.483 166 D N -1.813 118.677 120.400 0.149 0.000 2.583 166 D HA 0.500 5.140 4.640 0.000 0.000 0.248 166 D C -1.409 175.038 176.300 0.245 0.000 1.209 166 D CA -0.436 53.672 54.000 0.180 0.000 0.848 166 D CB 2.018 42.939 40.800 0.202 0.000 1.431 166 D HN 0.068 nan 8.370 nan 0.000 0.436 167 I N 2.293 122.993 120.570 0.215 0.000 2.428 167 I HA 0.289 4.459 4.170 0.000 0.000 0.279 167 I C -0.670 175.609 176.117 0.270 0.000 1.040 167 I CA -0.752 60.685 61.300 0.228 0.000 1.171 167 I CB 0.654 38.733 38.000 0.132 0.000 1.312 167 I HN 0.241 nan 8.210 nan 0.000 0.470 168 W N 6.050 127.386 121.300 0.059 0.000 2.381 168 W HA 0.286 4.946 4.660 0.000 0.000 0.321 168 W C 0.028 176.559 176.519 0.020 0.000 1.407 168 W CA -0.136 57.242 57.345 0.054 0.000 1.274 168 W CB 0.248 29.791 29.460 0.137 0.000 1.310 168 W HN 0.082 nan 8.180 nan 0.000 0.551 169 V N 3.186 123.149 119.914 0.082 0.000 2.732 169 V HA 0.117 4.237 4.120 0.000 0.000 0.310 169 V C -0.210 175.848 176.094 -0.060 0.000 1.053 169 V CA -0.916 61.370 62.300 -0.023 0.000 0.957 169 V CB 1.949 33.672 31.823 -0.167 0.000 1.018 169 V HN 0.352 nan 8.190 nan 0.000 0.452 170 D N 2.568 122.939 120.400 -0.049 0.000 2.639 170 D HA 0.241 4.881 4.640 0.000 0.000 0.233 170 D C 1.348 177.605 176.300 -0.071 0.000 1.161 170 D CA -0.306 53.672 54.000 -0.038 0.000 1.003 170 D CB 0.048 40.841 40.800 -0.013 0.000 1.034 170 D HN 0.319 nan 8.370 nan 0.000 0.514 171 I N 2.924 123.382 120.570 -0.188 0.000 2.178 171 I HA -0.300 3.870 4.170 0.000 0.000 0.243 171 I C -0.511 175.642 176.117 0.061 0.000 1.019 171 I CA 1.612 62.793 61.300 -0.199 0.000 1.294 171 I CB -2.395 35.487 38.000 -0.196 0.000 0.996 171 I HN 0.444 nan 8.210 nan 0.000 0.415 172 P HA -0.162 nan 4.420 nan 0.000 0.202 172 P C 1.414 178.750 177.300 0.059 0.000 1.171 172 P CA 1.572 64.700 63.100 0.046 0.000 0.925 172 P CB -0.206 31.497 31.700 0.006 0.000 0.760 173 E N -0.811 119.408 120.200 0.033 0.000 2.219 173 E HA -0.169 4.181 4.350 0.000 0.000 0.198 173 E C 0.698 177.332 176.600 0.056 0.000 0.998 173 E CA 0.792 57.211 56.400 0.031 0.000 0.818 173 E CB -0.718 28.988 29.700 0.011 0.000 0.741 173 E HN 0.416 nan 8.360 nan 0.000 0.477 174 Q N -0.677 119.174 119.800 0.084 0.000 2.407 174 Q HA -0.182 4.159 4.340 0.000 0.000 0.323 174 Q C -1.230 174.823 176.000 0.088 0.000 1.421 174 Q CA 0.554 56.444 55.803 0.146 0.000 0.799 174 Q CB -1.348 27.491 28.738 0.168 0.000 1.073 174 Q HN 0.380 nan 8.270 nan 0.000 0.345 175 M N -1.052 118.580 119.600 0.052 0.000 2.643 175 M HA 0.814 5.294 4.480 0.000 0.000 0.276 175 M C -1.307 174.999 176.300 0.010 0.000 1.200 175 M CA -0.407 54.908 55.300 0.026 0.000 0.863 175 M CB 1.328 33.931 32.600 0.003 0.000 1.711 175 M HN 0.211 nan 8.290 nan 0.000 0.492 176 A N 1.535 124.361 122.820 0.010 0.000 2.409 176 A HA 0.577 4.897 4.320 0.000 0.000 0.262 176 A C 0.300 177.857 177.584 -0.045 0.000 1.113 176 A CA -0.405 51.640 52.037 0.014 0.000 0.790 176 A CB 0.173 19.190 19.000 0.029 0.000 1.046 176 A HN 0.970 nan 8.150 nan 0.000 0.496 177 R N 0.611 121.072 120.500 -0.064 0.000 2.369 177 R HA 0.289 4.629 4.340 0.000 0.000 0.210 177 R C -1.146 174.817 176.300 -0.561 0.000 0.881 177 R CA 0.420 56.335 56.100 -0.308 0.000 1.031 177 R CB 0.599 30.707 30.300 -0.321 0.000 1.184 177 R HN 0.645 nan 8.270 nan 0.000 0.581 178 F N 0.112 120.078 119.950 0.027 0.000 2.619 178 F HA 0.434 4.961 4.527 0.000 0.000 0.308 178 F C -0.895 174.891 175.800 -0.024 0.000 1.097 178 F CA -0.853 57.109 58.000 -0.065 0.000 0.953 178 F CB 1.635 40.492 39.000 -0.238 0.000 1.287 178 F HN -0.287 nan 8.300 nan 0.000 0.446 179 L N 2.174 123.500 121.223 0.173 0.000 2.319 179 L HA 0.406 4.746 4.340 0.000 0.000 0.281 179 L C -0.261 176.632 176.870 0.038 0.000 1.005 179 L CA -0.566 54.343 54.840 0.115 0.000 0.828 179 L CB 1.767 43.885 42.059 0.098 0.000 1.227 179 L HN 0.626 nan 8.230 nan 0.000 0.415 180 E N 3.616 123.860 120.200 0.072 0.000 2.129 180 E HA 0.243 4.593 4.350 0.000 0.000 0.283 180 E C -1.297 175.344 176.600 0.069 0.000 1.080 180 E CA -0.303 56.119 56.400 0.037 0.000 0.867 180 E CB 1.532 31.352 29.700 0.199 0.000 1.056 180 E HN 0.326 nan 8.360 nan 0.000 0.404 181 V N 5.175 125.117 119.914 0.046 0.000 2.378 181 V HA 0.213 4.333 4.120 0.000 0.000 0.288 181 V C -0.592 175.542 176.094 0.066 0.000 1.016 181 V CA -0.663 61.682 62.300 0.077 0.000 0.840 181 V CB 1.584 33.481 31.823 0.124 0.000 0.994 181 V HN 0.825 nan 8.190 nan 0.000 0.431 182 E N 6.471 126.705 120.200 0.057 0.000 2.257 182 E HA 0.322 4.672 4.350 0.000 0.000 0.278 182 E C -0.271 176.353 176.600 0.040 0.000 1.049 182 E CA -0.442 55.984 56.400 0.042 0.000 0.876 182 E CB 0.769 30.491 29.700 0.036 0.000 1.035 182 E HN 0.740 nan 8.360 nan 0.000 0.419 183 L N 4.051 125.298 121.223 0.039 0.000 2.456 183 L HA 0.063 4.403 4.340 0.000 0.000 0.246 183 L C 1.937 178.813 176.870 0.011 0.000 1.238 183 L CA -0.089 54.770 54.840 0.032 0.000 0.826 183 L CB 0.053 42.136 42.059 0.040 0.000 1.150 183 L HN 0.675 nan 8.230 nan 0.000 0.514 184 K N 0.661 121.060 120.400 -0.002 0.000 2.063 184 K HA -0.191 4.129 4.320 0.000 0.000 0.208 184 K C 0.956 177.555 176.600 -0.001 0.000 1.048 184 K CA 1.997 58.280 56.287 -0.006 0.000 0.928 184 K CB -0.118 32.374 32.500 -0.013 0.000 0.713 184 K HN 0.820 nan 8.250 nan 0.000 0.442 185 D N -1.329 119.071 120.400 0.001 0.000 2.504 185 D HA 0.101 4.741 4.640 0.000 0.000 0.243 185 D C 0.894 177.196 176.300 0.002 0.000 1.203 185 D CA 0.571 54.571 54.000 0.001 0.000 0.847 185 D CB 0.165 40.964 40.800 -0.001 0.000 0.973 185 D HN 0.417 nan 8.370 nan 0.000 0.490 186 G N 0.135 108.938 108.800 0.005 0.000 2.377 186 G HA2 -0.384 3.576 3.960 0.000 0.000 0.250 186 G HA3 -0.384 3.576 3.960 0.000 0.000 0.250 186 G C 0.713 175.618 174.900 0.009 0.000 1.039 186 G CA 0.562 45.667 45.100 0.008 0.000 0.625 186 G HN 0.935 nan 8.290 nan 0.000 0.526 187 S N -0.047 115.656 115.700 0.005 0.000 2.580 187 S HA 0.530 5.000 4.470 0.000 0.000 0.266 187 S C 0.377 174.980 174.600 0.005 0.000 1.354 187 S CA 1.006 59.206 58.200 0.000 0.000 1.008 187 S CB 1.707 64.901 63.200 -0.010 0.000 0.898 187 S HN 1.251 nan 8.310 nan 0.000 0.555 188 T N 0.332 114.884 114.554 -0.003 0.000 2.923 188 T HA 0.660 5.010 4.350 0.000 0.000 0.281 188 T C -1.041 173.634 174.700 -0.042 0.000 0.995 188 T CA -0.869 61.229 62.100 -0.004 0.000 0.985 188 T CB 0.424 69.299 68.868 0.013 0.000 1.114 188 T HN 0.640 nan 8.240 nan 0.000 0.548 189 R N 2.088 122.552 120.500 -0.060 0.000 2.560 189 R HA 0.346 4.686 4.340 0.000 0.000 0.267 189 R C -1.406 174.786 176.300 -0.179 0.000 1.150 189 R CA -0.525 55.505 56.100 -0.118 0.000 0.997 189 R CB 0.985 31.260 30.300 -0.042 0.000 1.250 189 R HN 0.616 nan 8.270 nan 0.000 0.433 190 L N 3.683 124.704 121.223 -0.337 0.000 2.312 190 L HA 0.519 4.859 4.340 0.000 0.000 0.281 190 L C -0.253 176.457 176.870 -0.267 0.000 1.070 190 L CA -0.816 53.748 54.840 -0.459 0.000 0.805 190 L CB 0.858 42.331 42.059 -0.976 0.000 1.174 190 L HN 0.182 nan 8.230 nan 0.000 0.434 191 L N 4.081 125.275 121.223 -0.049 0.000 2.386 191 L HA 0.476 4.816 4.340 0.000 0.000 0.271 191 L C -2.381 174.659 176.870 0.283 0.000 0.993 191 L CA -1.883 53.000 54.840 0.072 0.000 0.819 191 L CB 2.004 44.067 42.059 0.007 0.000 1.294 191 L HN 0.251 nan 8.230 nan 0.000 0.414 192 P HA 0.155 nan 4.420 nan 0.000 0.269 192 P C 1.130 178.400 177.300 -0.051 0.000 1.263 192 P CA -0.264 62.846 63.100 0.017 0.000 0.813 192 P CB 0.444 32.158 31.700 0.024 0.000 0.868 193 M N 2.365 121.905 119.600 -0.100 0.000 2.164 193 M HA -0.273 4.207 4.480 0.000 0.000 0.251 193 M C 1.177 177.450 176.300 -0.045 0.000 1.087 193 M CA 2.204 57.471 55.300 -0.056 0.000 1.071 193 M CB -1.070 31.484 32.600 -0.076 0.000 1.347 193 M HN 0.419 nan 8.290 nan 0.000 0.399 194 Q N -1.395 118.365 119.800 -0.068 0.000 2.515 194 Q HA 0.028 4.368 4.340 0.000 0.000 0.212 194 Q C 1.224 177.205 176.000 -0.032 0.000 0.970 194 Q CA 0.725 56.500 55.803 -0.047 0.000 0.941 194 Q CB 0.020 28.723 28.738 -0.058 0.000 0.998 194 Q HN 0.429 nan 8.270 nan 0.000 0.518 195 M N -0.601 118.982 119.600 -0.028 0.000 2.306 195 M HA 0.230 4.710 4.480 0.000 0.000 0.292 195 M C -0.167 176.124 176.300 -0.016 0.000 1.018 195 M CA 0.029 55.312 55.300 -0.028 0.000 1.007 195 M CB 0.514 33.089 32.600 -0.042 0.000 1.510 195 M HN -0.046 nan 8.290 nan 0.000 0.537 196 V N -1.429 118.488 119.914 0.005 0.000 2.735 196 V HA 0.641 4.761 4.120 0.000 0.000 0.310 196 V C -0.647 175.476 176.094 0.047 0.000 1.061 196 V CA -1.064 61.255 62.300 0.032 0.000 0.913 196 V CB 2.779 34.631 31.823 0.048 0.000 1.005 196 V HN 0.229 nan 8.190 nan 0.000 0.428 197 K N 2.681 123.128 120.400 0.079 0.000 2.159 197 K HA 0.721 5.041 4.320 0.000 0.000 0.266 197 K C -1.283 175.362 176.600 0.075 0.000 0.975 197 K CA -0.683 55.650 56.287 0.077 0.000 0.865 197 K CB 1.992 34.551 32.500 0.099 0.000 1.087 197 K HN 0.719 nan 8.250 nan 0.000 0.446 198 V N 5.573 125.519 119.914 0.053 0.000 2.304 198 V HA 0.151 4.271 4.120 0.000 0.000 0.269 198 V C 0.090 176.208 176.094 0.039 0.000 1.036 198 V CA -0.514 61.815 62.300 0.048 0.000 0.840 198 V CB 0.729 32.576 31.823 0.040 0.000 1.036 198 V HN 0.872 nan 8.190 nan 0.000 0.466 199 Q N 2.131 121.955 119.800 0.040 0.000 2.394 199 Q HA 0.313 4.653 4.340 0.000 0.000 0.166 199 Q C 1.360 177.375 176.000 0.025 0.000 1.037 199 Q CA 0.168 55.987 55.803 0.028 0.000 1.023 199 Q CB 0.608 29.359 28.738 0.022 0.000 2.067 199 Q HN 0.751 nan 8.270 nan 0.000 0.502 200 S N -1.189 114.522 115.700 0.018 0.000 2.503 200 S HA -0.007 4.463 4.470 0.000 0.000 0.215 200 S C 0.755 175.365 174.600 0.017 0.000 1.003 200 S CA 0.731 58.942 58.200 0.017 0.000 0.910 200 S CB -0.118 63.089 63.200 0.012 0.000 0.790 200 S HN 0.663 nan 8.310 nan 0.000 0.514 201 N N 1.149 119.859 118.700 0.016 0.000 2.211 201 N HA 0.202 4.942 4.740 0.000 0.000 0.216 201 N C 0.104 175.627 175.510 0.021 0.000 1.240 201 N CA -0.450 52.609 53.050 0.016 0.000 0.895 201 N CB 0.340 38.833 38.487 0.009 0.000 1.102 201 N HN 0.605 nan 8.380 nan 0.000 0.498 202 R N -1.315 119.202 120.500 0.028 0.000 2.712 202 R HA 0.631 4.971 4.340 0.000 0.000 0.272 202 R C -2.082 174.255 176.300 0.061 0.000 1.032 202 R CA -0.976 55.148 56.100 0.041 0.000 0.874 202 R CB 0.893 31.214 30.300 0.035 0.000 1.256 202 R HN -0.176 nan 8.270 nan 0.000 0.468 203 V N 1.197 121.160 119.914 0.083 0.000 2.459 203 V HA 0.369 4.489 4.120 0.000 0.000 0.295 203 V C -0.891 175.307 176.094 0.172 0.000 1.029 203 V CA -0.707 61.659 62.300 0.111 0.000 0.874 203 V CB 1.271 33.153 31.823 0.098 0.000 0.985 203 V HN 0.720 nan 8.190 nan 0.000 0.438 204 H N 3.062 122.166 119.070 0.055 0.000 2.457 204 H HA 0.662 5.218 4.556 0.000 0.000 0.335 204 H C -0.769 174.613 175.328 0.090 0.000 1.115 204 H CA -0.537 55.550 56.048 0.064 0.000 1.219 204 H CB 1.958 31.745 29.762 0.042 0.000 1.471 204 H HN 0.336 nan 8.280 nan 0.000 0.491 205 V N 6.381 126.111 119.914 -0.307 0.000 2.271 205 V HA 0.051 4.171 4.120 0.000 0.000 0.259 205 V C 1.365 177.256 176.094 -0.339 0.000 1.030 205 V CA -0.575 61.626 62.300 -0.165 0.000 0.957 205 V CB 0.386 32.303 31.823 0.156 0.000 1.186 205 V HN 0.855 nan 8.190 nan 0.000 0.471 206 N N 2.924 121.377 118.700 -0.411 0.000 2.272 206 N HA -0.190 4.550 4.740 0.000 0.000 0.185 206 N C 1.766 177.216 175.510 -0.100 0.000 1.014 206 N CA 1.698 54.611 53.050 -0.229 0.000 0.870 206 N CB 0.430 38.906 38.487 -0.019 0.000 0.975 206 N HN 0.672 nan 8.380 nan 0.000 0.433 207 A N 1.101 123.864 122.820 -0.095 0.000 1.858 207 A HA 0.051 4.371 4.320 0.000 0.000 0.216 207 A C 1.479 179.013 177.584 -0.085 0.000 1.190 207 A CA 0.785 52.771 52.037 -0.085 0.000 0.617 207 A CB -0.276 18.665 19.000 -0.099 0.000 0.827 207 A HN 0.267 nan 8.150 nan 0.000 0.443 208 L N -1.814 119.363 121.223 -0.076 0.000 2.335 208 L HA 0.517 4.857 4.340 0.000 0.000 0.268 208 L C 0.274 177.226 176.870 0.137 0.000 1.016 208 L CA -0.627 54.196 54.840 -0.029 0.000 0.805 208 L CB 1.693 43.656 42.059 -0.161 0.000 1.311 208 L HN 0.195 nan 8.230 nan 0.000 0.456 209 S N -1.342 114.476 115.700 0.196 0.000 2.537 209 S HA 0.206 4.676 4.470 0.000 0.000 0.301 209 S C 0.952 175.733 174.600 0.302 0.000 1.092 209 S CA -0.174 58.141 58.200 0.193 0.000 1.048 209 S CB 1.591 64.853 63.200 0.103 0.000 1.053 209 S HN 0.720 nan 8.310 nan 0.000 0.501 210 S N 3.077 118.798 115.700 0.035 0.000 2.400 210 S HA -0.287 4.183 4.470 0.000 0.000 0.234 210 S C 1.265 175.850 174.600 -0.024 0.000 1.049 210 S CA 2.306 60.337 58.200 -0.282 0.000 1.039 210 S CB -1.126 61.914 63.200 -0.267 0.000 0.856 210 S HN 0.945 nan 8.310 nan 0.000 0.465 211 D N 1.337 121.777 120.400 0.067 0.000 2.269 211 D HA -0.022 4.618 4.640 0.000 0.000 0.208 211 D C 1.771 178.173 176.300 0.170 0.000 0.963 211 D CA 0.673 54.726 54.000 0.089 0.000 0.864 211 D CB -0.474 40.362 40.800 0.059 0.000 0.936 211 D HN 0.510 nan 8.370 nan 0.000 0.505 212 L N -0.908 120.468 121.223 0.255 0.000 2.341 212 L HA 0.079 4.419 4.340 0.000 0.000 0.214 212 L C 1.240 178.326 176.870 0.360 0.000 1.115 212 L CA 0.081 55.082 54.840 0.269 0.000 0.820 212 L CB -0.331 41.831 42.059 0.171 0.000 0.944 212 L HN -0.041 nan 8.230 nan 0.000 0.452 213 F N 0.649 120.655 119.950 0.095 0.000 2.529 213 F HA -0.189 4.338 4.527 0.000 0.000 0.297 213 F C 2.297 178.120 175.800 0.038 0.000 1.114 213 F CA 0.853 58.901 58.000 0.079 0.000 1.467 213 F CB -0.778 38.242 39.000 0.033 0.000 1.096 213 F HN 0.061 nan 8.300 nan 0.000 0.586 214 A N -0.364 122.578 122.820 0.202 0.000 1.943 214 A HA 0.189 4.509 4.320 0.000 0.000 0.213 214 A C 2.553 180.127 177.584 -0.015 0.000 1.181 214 A CA 1.024 53.107 52.037 0.077 0.000 0.653 214 A CB -1.203 17.838 19.000 0.068 0.000 0.833 214 A HN 0.330 nan 8.150 nan 0.000 0.451 215 G N -0.136 108.682 108.800 0.030 0.000 2.534 215 G HA2 0.084 4.044 3.960 0.000 0.000 0.217 215 G HA3 0.084 4.044 3.960 0.000 0.000 0.217 215 G C 0.676 175.107 174.900 -0.780 0.000 1.128 215 G CA 0.005 45.014 45.100 -0.150 0.000 0.784 215 G HN 0.460 nan 8.290 nan 0.000 0.542 216 I N 2.186 122.369 120.570 -0.646 0.000 2.742 216 I HA 0.034 4.204 4.170 0.000 0.000 0.287 216 I C -1.794 173.998 176.117 -0.542 0.000 1.186 216 I CA -1.392 59.460 61.300 -0.747 0.000 1.417 216 I CB 0.782 38.619 38.000 -0.271 0.000 1.377 216 I HN -0.018 nan 8.210 nan 0.000 0.556 217 P HA 0.018 nan 4.420 nan 0.000 0.270 217 P C -0.347 176.765 177.300 -0.313 0.000 1.227 217 P CA -0.069 62.786 63.100 -0.408 0.000 0.788 217 P CB 0.467 31.910 31.700 -0.428 0.000 0.926 218 T N -1.541 112.860 114.554 -0.255 0.000 2.950 218 T HA 0.728 5.078 4.350 0.000 0.000 0.288 218 T C 0.064 174.645 174.700 -0.199 0.000 1.035 218 T CA -0.970 61.004 62.100 -0.209 0.000 1.028 218 T CB 0.655 69.433 68.868 -0.151 0.000 1.109 218 T HN 0.339 nan 8.240 nan 0.000 0.514 219 I N -0.238 120.226 120.570 -0.177 0.000 2.354 219 I HA 0.484 4.654 4.170 0.000 0.000 0.292 219 I C 0.991 177.064 176.117 -0.074 0.000 0.989 219 I CA -1.183 60.033 61.300 -0.141 0.000 1.188 219 I CB 1.552 39.455 38.000 -0.161 0.000 1.342 219 I HN 0.618 nan 8.210 nan 0.000 0.457 220 K N 2.988 123.352 120.400 -0.059 0.000 1.971 220 K HA -0.125 4.195 4.320 0.000 0.000 0.221 220 K C 1.061 177.655 176.600 -0.009 0.000 1.050 220 K CA 1.667 57.933 56.287 -0.035 0.000 0.967 220 K CB -0.327 32.155 32.500 -0.029 0.000 0.733 220 K HN 0.717 nan 8.250 nan 0.000 0.445 221 S N 2.213 117.918 115.700 0.009 0.000 2.481 221 S HA 0.113 4.583 4.470 0.000 0.000 0.276 221 S C -1.980 172.667 174.600 0.079 0.000 1.247 221 S CA -1.648 56.569 58.200 0.029 0.000 1.053 221 S CB 0.845 64.059 63.200 0.024 0.000 0.925 221 S HN 0.059 nan 8.310 nan 0.000 0.491 222 P HA 0.084 nan 4.420 nan 0.000 0.263 222 P C 0.385 177.773 177.300 0.147 0.000 1.386 222 P CA 0.310 63.493 63.100 0.139 0.000 0.797 222 P CB -0.579 31.167 31.700 0.078 0.000 1.381 223 T N -3.549 111.054 114.554 0.082 0.000 3.192 223 T HA 0.249 4.599 4.350 0.000 0.000 0.295 223 T C -0.031 174.591 174.700 -0.131 0.000 0.947 223 T CA -0.400 61.620 62.100 -0.134 0.000 0.916 223 T CB -0.055 68.735 68.868 -0.129 0.000 1.169 223 T HN 0.329 nan 8.240 nan 0.000 0.540 224 E N -0.526 119.786 120.200 0.186 0.000 2.431 224 E HA 0.530 4.880 4.350 0.000 0.000 0.287 224 E C -2.061 174.697 176.600 0.262 0.000 1.032 224 E CA -1.216 55.333 56.400 0.248 0.000 0.839 224 E CB 1.555 31.299 29.700 0.074 0.000 1.218 224 E HN 0.099 nan 8.360 nan 0.000 0.424 225 V N 2.011 122.062 119.914 0.228 0.000 2.487 225 V HA 0.598 4.718 4.120 0.000 0.000 0.298 225 V C -0.224 175.888 176.094 0.030 0.000 1.028 225 V CA 0.360 62.676 62.300 0.027 0.000 0.860 225 V CB 1.681 33.397 31.823 -0.178 0.000 0.991 225 V HN 0.917 nan 8.190 nan 0.000 0.427 226 T N 4.645 119.199 114.554 -0.000 0.000 2.899 226 T HA 0.329 4.679 4.350 0.000 0.000 0.295 226 T C 1.434 176.141 174.700 0.012 0.000 1.033 226 T CA -0.231 61.877 62.100 0.013 0.000 1.084 226 T CB 1.009 69.879 68.868 0.004 0.000 0.979 226 T HN 0.617 nan 8.240 nan 0.000 0.532 227 L N 1.488 122.732 121.223 0.035 0.000 1.991 227 L HA -0.153 4.187 4.340 0.000 0.000 0.221 227 L C 2.719 179.614 176.870 0.041 0.000 1.079 227 L CA 1.588 56.457 54.840 0.049 0.000 0.778 227 L CB -1.098 40.993 42.059 0.054 0.000 0.893 227 L HN 0.650 nan 8.230 nan 0.000 0.437 228 L N 0.097 121.346 121.223 0.044 0.000 2.085 228 L HA -0.304 4.036 4.340 0.000 0.000 0.218 228 L C 2.428 179.280 176.870 -0.029 0.000 1.080 228 L CA 1.984 56.855 54.840 0.053 0.000 0.776 228 L CB -0.586 41.503 42.059 0.049 0.000 0.891 228 L HN 0.304 nan 8.230 nan 0.000 0.437 229 E N -0.877 119.279 120.200 -0.074 0.000 2.072 229 E HA -0.197 4.153 4.350 0.000 0.000 0.190 229 E C 2.032 178.548 176.600 -0.140 0.000 0.982 229 E CA 1.139 57.445 56.400 -0.157 0.000 0.803 229 E CB -0.213 29.386 29.700 -0.168 0.000 0.755 229 E HN 0.645 nan 8.360 nan 0.000 0.453 230 E N 1.061 121.226 120.200 -0.057 0.000 2.070 230 E HA -0.236 4.114 4.350 0.000 0.000 0.197 230 E C 1.714 178.343 176.600 0.048 0.000 1.004 230 E CA 1.497 57.913 56.400 0.027 0.000 0.805 230 E CB -0.091 29.688 29.700 0.131 0.000 0.744 230 E HN 0.196 nan 8.360 nan 0.000 0.451 231 D N 0.243 120.679 120.400 0.060 0.000 2.144 231 D HA -0.138 4.502 4.640 0.000 0.000 0.199 231 D C 1.828 178.165 176.300 0.062 0.000 0.984 231 D CA 0.911 54.981 54.000 0.117 0.000 0.834 231 D CB -0.025 40.906 40.800 0.219 0.000 0.955 231 D HN 0.005 nan 8.370 nan 0.000 0.465 232 K N 0.399 120.725 120.400 -0.124 0.000 2.026 232 K HA -0.080 4.240 4.320 0.000 0.000 0.208 232 K C 2.347 178.843 176.600 -0.173 0.000 1.048 232 K CA 0.555 56.633 56.287 -0.348 0.000 0.929 232 K CB -0.519 31.661 32.500 -0.533 0.000 0.713 232 K HN 0.289 nan 8.250 nan 0.000 0.439 233 I N 0.863 121.349 120.570 -0.140 0.000 2.072 233 I HA -0.349 3.821 4.170 0.000 0.000 0.235 233 I C 2.592 178.738 176.117 0.049 0.000 1.058 233 I CA 1.302 62.548 61.300 -0.091 0.000 1.320 233 I CB -0.529 37.368 38.000 -0.170 0.000 1.047 233 I HN 0.114 nan 8.210 nan 0.000 0.397 234 C N 1.034 120.386 119.300 0.087 0.000 2.413 234 C HA -0.126 4.334 4.460 0.000 0.000 0.276 234 C C 2.925 177.967 174.990 0.087 0.000 1.236 234 C CA 0.810 59.886 59.018 0.097 0.000 1.735 234 C CB -2.016 25.784 27.740 0.100 0.000 2.031 234 C HN 0.724 nan 8.230 nan 0.000 0.474 235 G N -1.238 107.630 108.800 0.114 0.000 2.450 235 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 235 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 235 G C 1.381 176.374 174.900 0.155 0.000 1.130 235 G CA 1.133 46.320 45.100 0.145 0.000 0.760 235 G HN 0.660 nan 8.290 nan 0.000 0.557 236 Y N 0.959 121.265 120.300 0.011 0.000 2.109 236 Y HA -0.107 4.443 4.550 0.000 0.000 0.285 236 Y C 2.868 178.758 175.900 -0.017 0.000 1.131 236 Y CA 1.758 59.854 58.100 -0.007 0.000 1.121 236 Y CB -0.244 38.170 38.460 -0.076 0.000 0.987 236 Y HN 0.033 nan 8.280 nan 0.000 0.495 237 V N 0.993 120.891 119.914 -0.027 0.000 2.252 237 V HA -0.397 3.723 4.120 0.000 0.000 0.249 237 V C 2.706 178.719 176.094 -0.135 0.000 1.056 237 V CA 2.084 64.299 62.300 -0.142 0.000 1.022 237 V CB -1.795 29.991 31.823 -0.061 0.000 0.641 237 V HN 0.596 nan 8.190 nan 0.000 0.445 238 A N 0.593 123.377 122.820 -0.060 0.000 1.986 238 A HA -0.152 4.168 4.320 0.000 0.000 0.220 238 A C 2.368 179.908 177.584 -0.074 0.000 1.171 238 A CA 2.040 54.045 52.037 -0.053 0.000 0.640 238 A CB -1.203 17.789 19.000 -0.013 0.000 0.811 238 A HN 0.594 nan 8.150 nan 0.000 0.451 239 G N -0.814 107.947 108.800 -0.064 0.000 2.443 239 G HA2 0.082 4.042 3.960 0.000 0.000 0.219 239 G HA3 0.082 4.042 3.960 0.000 0.000 0.219 239 G C 1.448 176.308 174.900 -0.067 0.000 1.131 239 G CA 1.139 46.225 45.100 -0.023 0.000 0.775 239 G HN 0.691 nan 8.290 nan 0.000 0.547 240 G N 1.226 109.935 108.800 -0.152 0.000 2.440 240 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 240 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 240 G C 1.775 176.614 174.900 -0.102 0.000 1.154 240 G CA 0.759 45.780 45.100 -0.133 0.000 0.767 240 G HN 0.425 nan 8.290 nan 0.000 0.552 241 L N -0.306 120.847 121.223 -0.117 0.000 2.051 241 L HA -0.200 4.140 4.340 0.000 0.000 0.214 241 L C 2.891 179.677 176.870 -0.141 0.000 1.076 241 L CA 2.042 56.818 54.840 -0.108 0.000 0.758 241 L CB -0.306 41.693 42.059 -0.100 0.000 0.890 241 L HN 0.370 nan 8.230 nan 0.000 0.433 242 M N -2.146 117.303 119.600 -0.252 0.000 2.357 242 M HA -0.118 4.362 4.480 0.000 0.000 0.266 242 M C 1.906 177.990 176.300 -0.360 0.000 1.095 242 M CA 1.405 56.479 55.300 -0.376 0.000 1.156 242 M CB 0.173 32.397 32.600 -0.628 0.000 1.365 242 M HN 0.064 nan 8.290 nan 0.000 0.447 243 Y N -0.357 119.917 120.300 -0.043 0.000 2.479 243 Y HA 0.373 4.923 4.550 0.000 0.000 0.283 243 Y C 2.336 178.212 175.900 -0.038 0.000 1.109 243 Y CA 0.546 58.623 58.100 -0.038 0.000 1.239 243 Y CB -0.643 37.790 38.460 -0.046 0.000 1.108 243 Y HN 0.288 nan 8.280 nan 0.000 0.548 244 A N 0.118 122.983 122.820 0.076 0.000 2.261 244 A HA 0.336 4.656 4.320 0.000 0.000 0.208 244 A C 2.180 179.779 177.584 0.025 0.000 1.223 244 A CA 0.815 52.874 52.037 0.036 0.000 0.833 244 A CB -0.934 18.062 19.000 -0.006 0.000 0.830 244 A HN 0.324 nan 8.150 nan 0.000 0.483 245 A N 1.402 124.235 122.820 0.020 0.000 1.877 245 A HA -0.021 4.299 4.320 0.000 0.000 0.216 245 A C 0.185 177.784 177.584 0.025 0.000 1.186 245 A CA 1.652 53.696 52.037 0.012 0.000 0.620 245 A CB -1.550 17.448 19.000 -0.004 0.000 0.822 245 A HN 0.424 nan 8.150 nan 0.000 0.443 246 P HA -0.165 nan 4.420 nan 0.000 0.218 246 P C 0.784 178.103 177.300 0.031 0.000 1.146 246 P CA 1.511 64.632 63.100 0.034 0.000 0.820 246 P CB -0.025 31.700 31.700 0.041 0.000 0.778 247 K N -1.556 118.865 120.400 0.034 0.000 2.358 247 K HA 0.100 4.420 4.320 0.000 0.000 0.197 247 K C 0.767 177.389 176.600 0.037 0.000 1.025 247 K CA -0.264 56.044 56.287 0.035 0.000 1.104 247 K CB 0.338 32.861 32.500 0.039 0.000 0.855 247 K HN 0.027 nan 8.250 nan 0.000 0.531 248 R N 2.399 122.920 120.500 0.035 0.000 2.210 248 R HA 0.052 4.392 4.340 0.000 0.000 0.338 248 R C -0.071 176.253 176.300 0.041 0.000 1.062 248 R CA -0.287 55.838 56.100 0.041 0.000 0.902 248 R CB 0.419 30.738 30.300 0.032 0.000 1.050 248 R HN -0.179 nan 8.270 nan 0.000 0.461 249 K N 1.472 121.902 120.400 0.050 0.000 2.159 249 K HA 0.011 4.331 4.320 0.000 0.000 0.242 249 K C 0.436 177.057 176.600 0.035 0.000 1.043 249 K CA 0.171 56.481 56.287 0.039 0.000 0.856 249 K CB 0.370 32.895 32.500 0.041 0.000 1.072 249 K HN 0.771 nan 8.250 nan 0.000 0.514 250 S N -1.707 114.007 115.700 0.024 0.000 2.707 250 S HA 0.354 4.824 4.470 0.000 0.000 0.276 250 S C 0.059 174.667 174.600 0.014 0.000 1.179 250 S CA -0.716 57.495 58.200 0.018 0.000 0.992 250 S CB 1.097 64.304 63.200 0.012 0.000 1.030 250 S HN 0.334 nan 8.310 nan 0.000 0.554 251 V N -0.672 119.248 119.914 0.009 0.000 6.358 251 V HA -0.143 3.977 4.120 0.000 0.000 0.310 251 V C -0.021 176.074 176.094 0.001 0.000 0.525 251 V CA 0.619 62.919 62.300 0.001 0.000 0.682 251 V CB -2.663 29.156 31.823 -0.006 0.000 0.430 251 V HN 1.285 nan 8.190 nan 0.000 0.720 252 V N -0.192 119.731 119.914 0.014 0.000 2.383 252 V HA 1.002 5.122 4.120 0.000 0.000 0.275 252 V C 0.331 176.436 176.094 0.017 0.000 1.036 252 V CA 0.416 62.733 62.300 0.028 0.000 0.889 252 V CB 1.319 33.173 31.823 0.052 0.000 0.985 252 V HN 1.876 nan 8.190 nan 0.000 0.459 253 A N 0.000 122.823 122.820 0.005 0.000 2.254 253 A HA 0.000 4.320 4.320 0.000 0.000 0.244 253 A CA 0.000 52.038 52.037 0.002 0.000 0.836 253 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486