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 2pfz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKWDLPTAYP ASNLHVENLT QFVKDVDSLS GGKLKITLHN NASLYKAPEI DATA SEQUENCE KRAVQGNQAQ IGEILLTNFA NEDPVYELDG LPFLATGYDA SFKLYQAQKP DATA SEQUENCE FLEKKLASQG MMLLYSVAWP PQGIFANRDI KQVSDMKGLK WRAYSPVTAK DATA SEQUENCE IAELVGAQPV TVQQAELAQA MATGVIDSYM SSGSTGFDTK TYEYIKKFYD DATA SEQUENCE TEAWLPKNAV LVNKKAFDAL DPATQQALKK AGAQAEERGW KLSQEKNSWY DATA SEQUENCE KEQLAKNGMA IIAPTAELKS GLTEVGKRML DDWLKKAGAD GQAMIDAYRK DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.661 174.700 -0.064 0.000 1.109 2 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 2 T CB 0.000 68.800 68.868 -0.114 0.000 0.612 3 K N 1.652 122.093 120.400 0.068 0.000 2.323 3 K HA 0.675 4.995 4.320 0.001 0.000 0.259 3 K C -1.541 175.276 176.600 0.362 0.000 0.947 3 K CA -0.582 55.779 56.287 0.125 0.000 0.819 3 K CB 1.014 33.581 32.500 0.113 0.000 1.109 3 K HN 0.393 nan 8.250 nan 0.000 0.429 4 W N 1.895 123.238 121.300 0.072 0.000 2.781 4 W HA 0.419 5.080 4.660 0.000 0.000 0.345 4 W C -0.601 175.999 176.519 0.135 0.000 1.085 4 W CA -0.812 56.592 57.345 0.099 0.000 1.198 4 W CB 1.498 31.023 29.460 0.108 0.000 1.423 4 W HN 0.478 nan 8.180 nan 0.000 0.532 5 D N 1.990 122.606 120.400 0.360 0.000 2.248 5 D HA 0.461 5.101 4.640 0.001 0.000 0.246 5 D C -1.068 175.423 176.300 0.318 0.000 1.027 5 D CA -0.562 53.652 54.000 0.357 0.000 0.853 5 D CB 2.495 43.465 40.800 0.283 0.000 1.243 5 D HN 0.253 nan 8.370 nan 0.000 0.462 6 L N 3.598 125.051 121.223 0.383 0.000 2.427 6 L HA 0.322 4.662 4.340 0.001 0.000 0.264 6 L C -2.674 174.381 176.870 0.308 0.000 0.989 6 L CA -1.715 53.306 54.840 0.302 0.000 0.865 6 L CB 2.250 44.501 42.059 0.321 0.000 1.209 6 L HN 0.032 nan 8.230 nan 0.000 0.430 7 P HA 0.171 nan 4.420 nan 0.000 0.280 7 P C -0.885 176.513 177.300 0.164 0.000 1.244 7 P CA -0.012 63.232 63.100 0.240 0.000 0.784 7 P CB 1.735 33.601 31.700 0.276 0.000 0.913 8 T N 0.548 115.187 114.554 0.143 0.000 2.907 8 T HA 0.556 4.906 4.350 0.001 0.000 0.292 8 T C 0.898 175.582 174.700 -0.027 0.000 1.043 8 T CA -0.455 61.700 62.100 0.091 0.000 1.003 8 T CB 0.967 69.931 68.868 0.161 0.000 1.084 8 T HN 0.253 nan 8.240 nan 0.000 0.483 9 A N 2.724 125.386 122.820 -0.264 0.000 2.251 9 A HA 0.369 4.690 4.320 0.001 0.000 0.209 9 A C -0.338 176.840 177.584 -0.676 0.000 1.187 9 A CA 0.419 52.133 52.037 -0.539 0.000 0.823 9 A CB -0.346 18.231 19.000 -0.705 0.000 0.846 9 A HN 0.733 nan 8.150 nan 0.000 0.486 10 Y N -0.472 119.894 120.300 0.111 0.000 2.549 10 Y HA 0.516 5.067 4.550 0.001 0.000 0.339 10 Y C -2.324 173.637 175.900 0.102 0.000 1.053 10 Y CA -3.210 54.967 58.100 0.127 0.000 1.105 10 Y CB 1.061 39.635 38.460 0.189 0.000 1.258 10 Y HN -0.044 nan 8.280 nan 0.000 0.478 11 P HA 0.144 nan 4.420 nan 0.000 0.276 11 P C -0.008 177.382 177.300 0.150 0.000 1.261 11 P CA -0.051 63.143 63.100 0.156 0.000 0.800 11 P CB 1.335 33.116 31.700 0.135 0.000 1.066 12 A N 1.645 124.532 122.820 0.110 0.000 1.978 12 A HA -0.186 4.134 4.320 0.001 0.000 0.220 12 A C 2.128 179.771 177.584 0.099 0.000 1.170 12 A CA 2.443 54.538 52.037 0.095 0.000 0.636 12 A CB -1.811 17.231 19.000 0.070 0.000 0.810 12 A HN 0.676 nan 8.150 nan 0.000 0.448 13 S N -0.375 115.395 115.700 0.116 0.000 2.522 13 S HA -0.040 4.431 4.470 0.001 0.000 0.227 13 S C 0.647 175.336 174.600 0.149 0.000 0.986 13 S CA 0.293 58.573 58.200 0.133 0.000 0.929 13 S CB -0.787 62.514 63.200 0.169 0.000 0.769 13 S HN 0.646 nan 8.310 nan 0.000 0.529 14 N N 1.325 120.110 118.700 0.142 0.000 2.513 14 N HA 0.254 4.994 4.740 0.001 0.000 0.268 14 N C 1.128 176.648 175.510 0.016 0.000 1.180 14 N CA -0.342 52.772 53.050 0.108 0.000 0.948 14 N CB 0.757 39.339 38.487 0.159 0.000 1.083 14 N HN 0.220 nan 8.380 nan 0.000 0.455 15 L N 2.476 123.656 121.223 -0.073 0.000 2.043 15 L HA -0.196 4.144 4.340 0.001 0.000 0.212 15 L C 1.692 178.397 176.870 -0.274 0.000 1.075 15 L CA 1.669 56.401 54.840 -0.179 0.000 0.752 15 L CB -1.022 40.900 42.059 -0.228 0.000 0.891 15 L HN 0.682 nan 8.230 nan 0.000 0.432 16 H N -0.088 118.795 119.070 -0.313 0.000 2.423 16 H HA 0.002 4.558 4.556 0.001 0.000 0.297 16 H C 2.381 177.674 175.328 -0.058 0.000 1.075 16 H CA 1.867 57.760 56.048 -0.258 0.000 1.342 16 H CB 0.027 29.535 29.762 -0.424 0.000 1.395 16 H HN 0.393 nan 8.280 nan 0.000 0.530 17 V N 0.735 120.713 119.914 0.106 0.000 2.446 17 V HA -0.142 3.978 4.120 0.001 0.000 0.244 17 V C 2.431 178.584 176.094 0.098 0.000 1.039 17 V CA 1.350 63.731 62.300 0.136 0.000 1.045 17 V CB -0.341 31.577 31.823 0.158 0.000 0.681 17 V HN 0.361 nan 8.190 nan 0.000 0.459 18 E N 1.093 121.326 120.200 0.054 0.000 2.086 18 E HA -0.355 3.995 4.350 0.001 0.000 0.200 18 E C 2.071 178.695 176.600 0.039 0.000 1.012 18 E CA 2.127 58.545 56.400 0.030 0.000 0.812 18 E CB -0.179 29.515 29.700 -0.011 0.000 0.743 18 E HN 0.611 nan 8.360 nan 0.000 0.453 19 N N 0.097 118.815 118.700 0.031 0.000 2.142 19 N HA -0.122 4.618 4.740 0.001 0.000 0.186 19 N C 1.929 177.533 175.510 0.156 0.000 1.023 19 N CA 1.048 54.131 53.050 0.055 0.000 0.852 19 N CB -0.201 38.299 38.487 0.022 0.000 0.998 19 N HN 0.188 nan 8.380 nan 0.000 0.424 20 L N -0.289 121.055 121.223 0.202 0.000 2.083 20 L HA -0.157 4.184 4.340 0.001 0.000 0.209 20 L C 2.077 179.130 176.870 0.305 0.000 1.083 20 L CA 1.233 56.264 54.840 0.319 0.000 0.752 20 L CB -0.666 41.556 42.059 0.272 0.000 0.899 20 L HN 0.236 nan 8.230 nan 0.000 0.433 21 T N -1.464 113.198 114.554 0.180 0.000 2.708 21 T HA -0.265 4.085 4.350 0.001 0.000 0.266 21 T C 1.828 176.586 174.700 0.097 0.000 1.037 21 T CA 1.413 63.584 62.100 0.118 0.000 1.146 21 T CB -0.136 68.776 68.868 0.074 0.000 0.865 21 T HN 0.187 nan 8.240 nan 0.000 0.435 22 Q N 0.391 120.251 119.800 0.099 0.000 2.119 22 Q HA -0.022 4.318 4.340 0.001 0.000 0.201 22 Q C 1.851 177.912 176.000 0.102 0.000 0.972 22 Q CA 1.276 57.122 55.803 0.071 0.000 0.847 22 Q CB -0.722 28.045 28.738 0.049 0.000 0.903 22 Q HN 0.560 nan 8.270 nan 0.000 0.433 23 F N 0.238 120.203 119.950 0.025 0.000 2.095 23 F HA -0.209 4.319 4.527 0.001 0.000 0.298 23 F C 1.909 177.742 175.800 0.056 0.000 1.104 23 F CA 1.932 59.956 58.000 0.039 0.000 1.232 23 F CB -0.758 38.303 39.000 0.103 0.000 0.987 23 F HN 0.054 nan 8.300 nan 0.000 0.475 24 V N -1.049 118.782 119.914 -0.137 0.000 2.427 24 V HA -0.223 3.897 4.120 0.001 0.000 0.248 24 V C 2.235 178.205 176.094 -0.206 0.000 1.051 24 V CA 2.051 64.189 62.300 -0.270 0.000 1.048 24 V CB -1.183 30.616 31.823 -0.040 0.000 0.666 24 V HN 0.361 nan 8.190 nan 0.000 0.456 25 K N 0.460 120.798 120.400 -0.104 0.000 2.063 25 K HA -0.173 4.148 4.320 0.001 0.000 0.208 25 K C 1.961 178.499 176.600 -0.104 0.000 1.048 25 K CA 1.943 58.181 56.287 -0.081 0.000 0.928 25 K CB -0.422 32.055 32.500 -0.037 0.000 0.713 25 K HN 0.486 nan 8.250 nan 0.000 0.442 26 D N 0.445 120.777 120.400 -0.115 0.000 2.144 26 D HA -0.112 4.528 4.640 0.001 0.000 0.200 26 D C 1.956 178.162 176.300 -0.156 0.000 0.978 26 D CA 0.836 54.775 54.000 -0.102 0.000 0.833 26 D CB -0.209 40.564 40.800 -0.046 0.000 0.961 26 D HN -0.066 nan 8.370 nan 0.000 0.470 27 V N 1.040 120.779 119.914 -0.293 0.000 2.358 27 V HA -0.216 3.904 4.120 0.001 0.000 0.246 27 V C 2.122 178.094 176.094 -0.202 0.000 1.047 27 V CA 1.665 63.790 62.300 -0.292 0.000 1.035 27 V CB -0.425 31.118 31.823 -0.466 0.000 0.658 27 V HN 0.093 nan 8.190 nan 0.000 0.452 28 D N -0.002 120.288 120.400 -0.183 0.000 2.087 28 D HA -0.192 4.448 4.640 0.001 0.000 0.192 28 D C 2.482 178.722 176.300 -0.100 0.000 0.993 28 D CA 1.964 55.886 54.000 -0.130 0.000 0.828 28 D CB -0.262 40.475 40.800 -0.106 0.000 0.968 28 D HN 0.324 nan 8.370 nan 0.000 0.448 29 S N -1.096 114.552 115.700 -0.087 0.000 2.356 29 S HA -0.097 4.374 4.470 0.001 0.000 0.223 29 S C 2.244 176.809 174.600 -0.058 0.000 1.032 29 S CA 1.109 59.272 58.200 -0.063 0.000 1.005 29 S CB -0.447 62.722 63.200 -0.051 0.000 0.867 29 S HN 0.327 nan 8.310 nan 0.000 0.449 30 L N 1.547 122.732 121.223 -0.063 0.000 2.141 30 L HA -0.016 4.324 4.340 0.001 0.000 0.209 30 L C 2.578 179.414 176.870 -0.056 0.000 1.094 30 L CA 1.383 56.194 54.840 -0.049 0.000 0.763 30 L CB -0.483 41.554 42.059 -0.037 0.000 0.908 30 L HN 0.486 nan 8.230 nan 0.000 0.437 31 S N -0.671 114.981 115.700 -0.081 0.000 2.593 31 S HA 0.143 4.614 4.470 0.001 0.000 0.217 31 S C 1.482 176.035 174.600 -0.078 0.000 0.966 31 S CA 0.253 58.400 58.200 -0.089 0.000 0.914 31 S CB 0.148 63.270 63.200 -0.129 0.000 0.776 31 S HN 0.499 nan 8.310 nan 0.000 0.523 32 G N 0.762 109.522 108.800 -0.067 0.000 2.225 32 G HA2 0.055 4.015 3.960 0.001 0.000 0.267 32 G HA3 0.055 4.015 3.960 0.001 0.000 0.267 32 G C 1.066 175.929 174.900 -0.061 0.000 1.024 32 G CA 0.333 45.400 45.100 -0.056 0.000 0.784 32 G HN 1.866 nan 8.290 nan 0.000 0.507 33 G N -1.009 107.746 108.800 -0.075 0.000 2.176 33 G HA2 -0.254 3.706 3.960 0.001 0.000 0.253 33 G HA3 -0.254 3.706 3.960 0.001 0.000 0.253 33 G C 0.990 175.838 174.900 -0.086 0.000 0.979 33 G CA 1.117 46.172 45.100 -0.076 0.000 0.641 33 G HN 1.267 nan 8.290 nan 0.000 0.530 34 K N -0.701 119.640 120.400 -0.099 0.000 2.366 34 K HA 0.365 4.685 4.320 0.001 0.000 0.198 34 K C 0.655 177.159 176.600 -0.161 0.000 1.044 34 K CA 0.577 56.798 56.287 -0.109 0.000 0.973 34 K CB -0.021 32.419 32.500 -0.100 0.000 0.767 34 K HN 0.527 nan 8.250 nan 0.000 0.475 35 L N 1.198 122.301 121.223 -0.200 0.000 2.372 35 L HA 0.388 4.729 4.340 0.001 0.000 0.273 35 L C -1.629 175.099 176.870 -0.236 0.000 0.989 35 L CA -0.347 54.314 54.840 -0.298 0.000 0.841 35 L CB 1.464 43.261 42.059 -0.436 0.000 1.225 35 L HN -0.148 nan 8.230 nan 0.000 0.414 36 K N 6.832 127.123 120.400 -0.180 0.000 2.307 36 K HA 0.554 4.875 4.320 0.001 0.000 0.263 36 K C -1.084 175.490 176.600 -0.044 0.000 0.973 36 K CA -0.534 55.693 56.287 -0.101 0.000 0.846 36 K CB 2.068 34.536 32.500 -0.053 0.000 1.100 36 K HN 0.543 nan 8.250 nan 0.000 0.438 37 I N 2.156 122.712 120.570 -0.023 0.000 2.354 37 I HA 0.154 4.325 4.170 0.001 0.000 0.292 37 I C 0.035 176.205 176.117 0.089 0.000 0.989 37 I CA -0.543 60.814 61.300 0.095 0.000 1.188 37 I CB 1.880 39.960 38.000 0.134 0.000 1.342 37 I HN 0.391 nan 8.210 nan 0.000 0.457 38 T N 7.245 121.874 114.554 0.126 0.000 2.744 38 T HA 0.478 4.828 4.350 0.001 0.000 0.291 38 T C -0.008 174.703 174.700 0.019 0.000 0.957 38 T CA -0.433 61.687 62.100 0.033 0.000 1.002 38 T CB 0.631 69.510 68.868 0.020 0.000 0.919 38 T HN 0.275 nan 8.240 nan 0.000 0.468 39 L N 3.906 125.101 121.223 -0.047 0.000 2.326 39 L HA 0.380 4.720 4.340 0.001 0.000 0.278 39 L C -0.097 176.649 176.870 -0.207 0.000 1.092 39 L CA -0.622 54.220 54.840 0.003 0.000 0.810 39 L CB 0.503 42.600 42.059 0.064 0.000 1.153 39 L HN 0.720 nan 8.230 nan 0.000 0.439 40 H N 1.822 120.953 119.070 0.102 0.000 2.725 40 H HA 0.219 4.776 4.556 0.000 0.000 0.283 40 H C -0.295 175.071 175.328 0.064 0.000 1.110 40 H CA -0.776 55.314 56.048 0.071 0.000 1.289 40 H CB 0.442 30.242 29.762 0.063 0.000 1.400 40 H HN 0.553 nan 8.280 nan 0.000 0.493 41 N N 0.948 119.716 118.700 0.113 0.000 2.447 41 N HA 0.111 4.852 4.740 0.001 0.000 0.271 41 N C 0.224 175.775 175.510 0.069 0.000 1.226 41 N CA -0.768 52.340 53.050 0.097 0.000 0.980 41 N CB 0.457 38.999 38.487 0.093 0.000 1.206 41 N HN 0.413 nan 8.380 nan 0.000 0.558 42 N N -1.388 117.344 118.700 0.053 0.000 2.721 42 N HA -0.247 4.493 4.740 0.001 0.000 0.249 42 N C -0.125 175.375 175.510 -0.017 0.000 1.072 42 N CA 1.349 54.411 53.050 0.019 0.000 0.710 42 N CB -1.541 36.967 38.487 0.035 0.000 0.993 42 N HN 1.269 nan 8.380 nan 0.000 0.547 43 A N -2.121 120.678 122.820 -0.034 0.000 2.816 43 A HA -0.295 4.026 4.320 0.001 0.000 0.270 43 A C 1.841 179.411 177.584 -0.024 0.000 1.413 43 A CA 2.091 54.105 52.037 -0.037 0.000 0.866 43 A CB -2.442 16.514 19.000 -0.072 0.000 1.032 43 A HN 1.501 nan 8.150 nan 0.000 0.642 44 S N -1.959 113.743 115.700 0.003 0.000 2.402 44 S HA 0.039 4.509 4.470 0.001 0.000 0.229 44 S C 1.565 176.122 174.600 -0.072 0.000 1.021 44 S CA 1.477 59.673 58.200 -0.007 0.000 0.974 44 S CB -0.124 63.103 63.200 0.044 0.000 0.800 44 S HN 1.322 nan 8.310 nan 0.000 0.484 45 L N -1.045 120.113 121.223 -0.109 0.000 2.356 45 L HA 0.512 4.852 4.340 0.001 0.000 0.193 45 L C -0.587 175.905 176.870 -0.630 0.000 1.087 45 L CA 0.655 55.270 54.840 -0.375 0.000 0.817 45 L CB -0.001 41.800 42.059 -0.431 0.000 1.035 45 L HN 0.278 nan 8.230 nan 0.000 0.482 46 Y N -0.012 120.261 120.300 -0.046 0.000 2.499 46 Y HA 0.506 5.057 4.550 0.000 0.000 0.347 46 Y C 0.000 175.879 175.900 -0.036 0.000 0.987 46 Y CA -1.019 57.059 58.100 -0.038 0.000 1.044 46 Y CB 1.340 39.779 38.460 -0.035 0.000 1.245 46 Y HN -0.112 nan 8.280 nan 0.000 0.461 47 K N 0.482 120.956 120.400 0.123 0.000 2.109 47 K HA 0.591 4.911 4.320 0.001 0.000 0.243 47 K C 0.840 177.462 176.600 0.035 0.000 1.006 47 K CA -0.045 56.261 56.287 0.032 0.000 0.917 47 K CB 1.107 33.613 32.500 0.010 0.000 1.081 47 K HN 0.813 nan 8.250 nan 0.000 0.468 48 A N 2.165 124.967 122.820 -0.030 0.000 1.884 48 A HA -0.138 4.182 4.320 0.001 0.000 0.219 48 A C -0.720 176.899 177.584 0.058 0.000 1.197 48 A CA 1.720 53.749 52.037 -0.013 0.000 0.637 48 A CB -1.562 17.401 19.000 -0.061 0.000 0.827 48 A HN 0.607 nan 8.150 nan 0.000 0.450 49 P HA -0.044 nan 4.420 nan 0.000 0.230 49 P C 0.722 178.114 177.300 0.154 0.000 1.158 49 P CA 1.154 64.251 63.100 -0.006 0.000 0.769 49 P CB 0.028 31.698 31.700 -0.049 0.000 0.807 50 E N -1.223 119.056 120.200 0.130 0.000 2.415 50 E HA 0.098 4.449 4.350 0.001 0.000 0.197 50 E C 1.713 178.317 176.600 0.007 0.000 1.007 50 E CA 0.063 56.520 56.400 0.096 0.000 0.890 50 E CB -0.203 29.584 29.700 0.144 0.000 0.891 50 E HN 0.255 nan 8.360 nan 0.000 0.496 51 I N 1.527 122.127 120.570 0.050 0.000 2.315 51 I HA -0.231 3.940 4.170 0.001 0.000 0.248 51 I C 2.512 178.520 176.117 -0.181 0.000 1.117 51 I CA 1.023 62.281 61.300 -0.070 0.000 1.404 51 I CB -0.075 37.936 38.000 0.018 0.000 1.071 51 I HN 0.001 nan 8.210 nan 0.000 0.419 52 K N 1.017 121.280 120.400 -0.228 0.000 2.057 52 K HA -0.204 4.117 4.320 0.001 0.000 0.206 52 K C 2.471 178.894 176.600 -0.295 0.000 1.050 52 K CA 1.091 57.129 56.287 -0.415 0.000 0.935 52 K CB -0.064 31.865 32.500 -0.951 0.000 0.715 52 K HN 0.065 nan 8.250 nan 0.000 0.439 53 R N 0.832 121.199 120.500 -0.220 0.000 2.096 53 R HA -0.089 4.251 4.340 0.001 0.000 0.235 53 R C 1.958 178.123 176.300 -0.225 0.000 1.127 53 R CA 1.505 57.502 56.100 -0.172 0.000 0.968 53 R CB -0.472 29.770 30.300 -0.097 0.000 0.861 53 R HN 0.294 nan 8.270 nan 0.000 0.440 54 A N 0.254 122.871 122.820 -0.339 0.000 1.908 54 A HA -0.112 4.209 4.320 0.001 0.000 0.218 54 A C 2.392 179.766 177.584 -0.349 0.000 1.181 54 A CA 1.773 53.500 52.037 -0.517 0.000 0.627 54 A CB -0.527 17.834 19.000 -1.064 0.000 0.818 54 A HN 0.204 nan 8.150 nan 0.000 0.445 55 V N -0.269 119.476 119.914 -0.282 0.000 2.488 55 V HA -0.242 3.878 4.120 0.001 0.000 0.246 55 V C 2.630 178.615 176.094 -0.182 0.000 1.046 55 V CA 1.972 64.140 62.300 -0.220 0.000 1.053 55 V CB -0.759 30.950 31.823 -0.190 0.000 0.679 55 V HN 0.748 nan 8.190 nan 0.000 0.458 56 Q N 0.617 120.313 119.800 -0.173 0.000 2.096 56 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 56 Q C 2.005 177.938 176.000 -0.111 0.000 0.982 56 Q CA 1.982 57.706 55.803 -0.131 0.000 0.850 56 Q CB -0.378 28.286 28.738 -0.124 0.000 0.901 56 Q HN 0.647 nan 8.270 nan 0.000 0.422 57 G N -0.232 108.495 108.800 -0.123 0.000 2.985 57 G HA2 -0.130 3.830 3.960 0.001 0.000 0.209 57 G HA3 -0.130 3.830 3.960 0.001 0.000 0.209 57 G C 0.281 175.123 174.900 -0.097 0.000 1.165 57 G CA 0.295 45.337 45.100 -0.096 0.000 0.776 57 G HN 0.559 nan 8.290 nan 0.000 0.541 58 N N -0.386 118.239 118.700 -0.126 0.000 2.714 58 N HA -0.204 4.536 4.740 0.001 0.000 0.250 58 N C 1.452 176.890 175.510 -0.121 0.000 1.117 58 N CA 1.131 54.099 53.050 -0.137 0.000 0.719 58 N CB -1.217 37.206 38.487 -0.107 0.000 1.081 58 N HN 0.594 nan 8.380 nan 0.000 0.557 59 Q N -1.084 118.638 119.800 -0.130 0.000 2.123 59 Q HA 0.146 4.486 4.340 0.001 0.000 0.199 59 Q C 0.553 176.510 176.000 -0.072 0.000 0.966 59 Q CA 1.471 57.223 55.803 -0.085 0.000 0.845 59 Q CB 0.202 28.886 28.738 -0.090 0.000 0.907 59 Q HN 0.539 nan 8.270 nan 0.000 0.439 60 A N 0.156 122.883 122.820 -0.154 0.000 2.342 60 A HA 0.309 4.629 4.320 0.001 0.000 0.323 60 A C -0.098 177.355 177.584 -0.219 0.000 1.125 60 A CA -0.597 51.371 52.037 -0.114 0.000 0.785 60 A CB 1.277 20.229 19.000 -0.079 0.000 1.221 60 A HN 0.036 nan 8.150 nan 0.000 0.463 61 Q N 0.559 120.156 119.800 -0.340 0.000 2.378 61 Q HA 0.281 4.621 4.340 0.001 0.000 0.205 61 Q C 0.205 175.856 176.000 -0.583 0.000 0.954 61 Q CA 1.121 56.511 55.803 -0.689 0.000 0.901 61 Q CB 0.180 27.955 28.738 -1.605 0.000 0.981 61 Q HN 0.722 nan 8.270 nan 0.000 0.483 62 I N -1.515 118.902 120.570 -0.256 0.000 2.918 62 I HA 0.662 4.832 4.170 0.001 0.000 0.301 62 I C -1.502 174.629 176.117 0.023 0.000 1.312 62 I CA -0.750 60.529 61.300 -0.036 0.000 1.007 62 I CB 2.162 40.312 38.000 0.250 0.000 1.281 62 I HN 0.018 nan 8.210 nan 0.000 0.440 63 G N 4.502 113.310 108.800 0.014 0.000 2.616 63 G HA2 0.311 4.272 3.960 0.001 0.000 0.294 63 G HA3 0.311 4.272 3.960 0.001 0.000 0.294 63 G C -2.252 172.636 174.900 -0.020 0.000 1.489 63 G CA -0.570 44.538 45.100 0.013 0.000 0.836 63 G HN 0.661 nan 8.290 nan 0.000 0.527 64 E N 0.543 120.749 120.200 0.010 0.000 2.156 64 E HA 0.592 4.942 4.350 0.001 0.000 0.279 64 E C -0.198 176.427 176.600 0.042 0.000 0.965 64 E CA -0.665 55.728 56.400 -0.012 0.000 0.789 64 E CB 1.206 30.920 29.700 0.023 0.000 1.098 64 E HN 0.568 nan 8.360 nan 0.000 0.397 65 I N 0.969 121.565 120.570 0.042 0.000 2.957 65 I HA 0.499 4.669 4.170 0.001 0.000 0.310 65 I C -1.224 175.015 176.117 0.204 0.000 1.063 65 I CA -1.375 60.018 61.300 0.156 0.000 1.033 65 I CB 1.441 39.522 38.000 0.135 0.000 1.230 65 I HN 0.374 nan 8.210 nan 0.000 0.447 66 L N 3.675 125.077 121.223 0.298 0.000 2.265 66 L HA 0.438 4.779 4.340 0.001 0.000 0.289 66 L C 0.409 177.465 176.870 0.309 0.000 1.033 66 L CA -0.108 54.898 54.840 0.277 0.000 0.814 66 L CB 1.091 43.303 42.059 0.255 0.000 1.203 66 L HN 0.790 nan 8.230 nan 0.000 0.423 67 L N 2.488 123.889 121.223 0.296 0.000 2.013 67 L HA -0.203 4.137 4.340 0.001 0.000 0.212 67 L C 2.154 179.249 176.870 0.375 0.000 1.073 67 L CA 1.973 57.056 54.840 0.405 0.000 0.753 67 L CB -0.890 41.388 42.059 0.365 0.000 0.890 67 L HN 0.913 nan 8.230 nan 0.000 0.432 68 T N -4.058 110.644 114.554 0.247 0.000 2.977 68 T HA -0.164 4.186 4.350 0.001 0.000 0.271 68 T C 1.388 176.096 174.700 0.014 0.000 1.105 68 T CA 1.395 63.586 62.100 0.151 0.000 1.116 68 T CB -0.770 68.169 68.868 0.119 0.000 0.878 68 T HN 0.395 nan 8.240 nan 0.000 0.509 69 N N 0.151 118.786 118.700 -0.107 0.000 2.443 69 N HA 0.020 4.760 4.740 0.001 0.000 0.184 69 N C 0.109 175.100 175.510 -0.864 0.000 1.037 69 N CA 0.803 53.541 53.050 -0.520 0.000 0.896 69 N CB -0.189 37.822 38.487 -0.794 0.000 0.959 69 N HN 0.450 nan 8.380 nan 0.000 0.442 70 F N -0.712 119.165 119.950 -0.122 0.000 2.668 70 F HA 0.414 4.941 4.527 0.001 0.000 0.301 70 F C 1.586 177.362 175.800 -0.040 0.000 1.106 70 F CA -0.567 57.275 58.000 -0.262 0.000 1.289 70 F CB -0.022 38.495 39.000 -0.804 0.000 1.006 70 F HN -0.071 nan 8.300 nan 0.000 0.535 71 A N 0.507 123.396 122.820 0.116 0.000 1.978 71 A HA -0.239 4.081 4.320 0.001 0.000 0.220 71 A C 1.914 179.584 177.584 0.144 0.000 1.170 71 A CA 1.990 54.137 52.037 0.183 0.000 0.636 71 A CB -0.793 18.264 19.000 0.095 0.000 0.810 71 A HN 0.516 nan 8.150 nan 0.000 0.448 72 N N -0.914 117.828 118.700 0.071 0.000 2.494 72 N HA -0.051 4.690 4.740 0.001 0.000 0.182 72 N C 1.480 177.041 175.510 0.086 0.000 1.076 72 N CA 0.730 53.813 53.050 0.056 0.000 0.908 72 N CB 0.005 38.498 38.487 0.010 0.000 0.967 72 N HN 0.632 nan 8.380 nan 0.000 0.449 73 E N -0.082 120.201 120.200 0.138 0.000 2.140 73 E HA 0.021 4.371 4.350 0.001 0.000 0.191 73 E C -0.060 176.654 176.600 0.190 0.000 0.973 73 E CA 0.623 57.115 56.400 0.153 0.000 0.829 73 E CB 0.460 30.258 29.700 0.164 0.000 0.781 73 E HN 0.194 nan 8.360 nan 0.000 0.466 74 D N -1.623 118.950 120.400 0.288 0.000 2.836 74 D HA 0.064 4.704 4.640 0.001 0.000 0.215 74 D C -2.386 174.055 176.300 0.234 0.000 1.255 74 D CA -1.678 52.459 54.000 0.228 0.000 0.822 74 D CB 1.880 42.825 40.800 0.242 0.000 1.656 74 D HN -0.302 nan 8.370 nan 0.000 0.511 75 P HA -0.120 nan 4.420 nan 0.000 0.218 75 P C 1.519 179.049 177.300 0.384 0.000 1.146 75 P CA 0.457 63.650 63.100 0.154 0.000 0.813 75 P CB 0.373 31.889 31.700 -0.307 0.000 0.778 76 V N -1.599 118.403 119.914 0.146 0.000 2.594 76 V HA -0.244 3.876 4.120 0.001 0.000 0.253 76 V C 1.770 177.877 176.094 0.021 0.000 1.069 76 V CA 1.760 64.109 62.300 0.082 0.000 1.082 76 V CB -1.162 30.586 31.823 -0.126 0.000 0.680 76 V HN 0.026 nan 8.190 nan 0.000 0.469 77 Y N 0.268 120.700 120.300 0.219 0.000 2.457 77 Y HA -0.002 4.548 4.550 0.001 0.000 0.292 77 Y C 2.469 178.450 175.900 0.134 0.000 1.125 77 Y CA 1.414 59.624 58.100 0.183 0.000 1.254 77 Y CB -0.111 38.479 38.460 0.217 0.000 1.012 77 Y HN 0.404 nan 8.280 nan 0.000 0.555 78 E N -0.157 120.211 120.200 0.280 0.000 2.230 78 E HA -0.128 4.223 4.350 0.001 0.000 0.192 78 E C 2.016 178.518 176.600 -0.164 0.000 0.987 78 E CA 0.239 56.699 56.400 0.101 0.000 0.841 78 E CB -0.095 29.731 29.700 0.210 0.000 0.783 78 E HN 0.319 nan 8.360 nan 0.000 0.481 79 L N 2.414 123.489 121.223 -0.246 0.000 1.997 79 L HA -0.232 4.109 4.340 0.001 0.000 0.216 79 L C 1.613 178.251 176.870 -0.386 0.000 1.074 79 L CA 2.583 57.077 54.840 -0.577 0.000 0.763 79 L CB -0.606 41.181 42.059 -0.454 0.000 0.890 79 L HN 0.279 nan 8.230 nan 0.000 0.434 80 D N -1.733 118.565 120.400 -0.170 0.000 2.363 80 D HA 0.017 4.658 4.640 0.001 0.000 0.226 80 D C 1.700 177.971 176.300 -0.048 0.000 1.020 80 D CA 0.861 54.821 54.000 -0.068 0.000 0.892 80 D CB -0.602 40.229 40.800 0.053 0.000 0.900 80 D HN 0.379 nan 8.370 nan 0.000 0.531 81 G N -0.198 108.455 108.800 -0.245 0.000 3.126 81 G HA2 0.197 4.157 3.960 0.001 0.000 0.224 81 G HA3 0.197 4.157 3.960 0.001 0.000 0.224 81 G C 0.446 174.873 174.900 -0.787 0.000 1.142 81 G CA -0.451 44.276 45.100 -0.623 0.000 0.759 81 G HN 0.241 nan 8.290 nan 0.000 0.550 82 L N 2.682 123.619 121.223 -0.477 0.000 2.410 82 L HA 0.248 4.588 4.340 0.001 0.000 0.273 82 L C -1.894 174.831 176.870 -0.243 0.000 1.144 82 L CA -1.644 52.969 54.840 -0.378 0.000 0.863 82 L CB 0.927 42.772 42.059 -0.358 0.000 1.140 82 L HN -0.023 nan 8.230 nan 0.000 0.463 83 P HA 0.095 nan 4.420 nan 0.000 0.275 83 P C -0.241 177.181 177.300 0.203 0.000 1.228 83 P CA -0.288 62.880 63.100 0.114 0.000 0.786 83 P CB 0.396 32.261 31.700 0.275 0.000 0.927 84 F N -0.953 119.078 119.950 0.135 0.000 3.067 84 F HA -0.200 4.327 4.527 0.001 0.000 0.279 84 F C 0.997 176.842 175.800 0.075 0.000 0.945 84 F CA 0.359 58.417 58.000 0.097 0.000 0.948 84 F CB -1.851 37.195 39.000 0.076 0.000 0.898 84 F HN 0.211 nan 8.300 nan 0.000 0.746 85 L N -0.141 121.142 121.223 0.101 0.000 2.526 85 L HA 0.698 5.039 4.340 0.001 0.000 0.210 85 L C 1.029 177.977 176.870 0.130 0.000 1.048 85 L CA 1.503 56.396 54.840 0.089 0.000 0.852 85 L CB 0.589 42.613 42.059 -0.058 0.000 1.128 85 L HN 0.093 nan 8.230 nan 0.000 0.482 86 A N -0.830 122.021 122.820 0.052 0.000 2.499 86 A HA 0.571 4.891 4.320 0.001 0.000 0.280 86 A C -0.029 177.585 177.584 0.049 0.000 1.135 86 A CA 0.275 52.379 52.037 0.111 0.000 0.744 86 A CB 0.040 19.060 19.000 0.032 0.000 1.213 86 A HN 0.266 nan 8.150 nan 0.000 0.434 87 T N -0.929 113.652 114.554 0.045 0.000 3.293 87 T HA 0.593 4.944 4.350 0.001 0.000 0.276 87 T C 0.471 175.165 174.700 -0.010 0.000 1.003 87 T CA 0.219 62.287 62.100 -0.052 0.000 0.916 87 T CB 0.094 68.906 68.868 -0.093 0.000 1.134 87 T HN 1.630 nan 8.240 nan 0.000 0.530 88 G N -0.587 108.232 108.800 0.032 0.000 2.559 88 G HA2 0.453 4.414 3.960 0.001 0.000 0.291 88 G HA3 0.453 4.414 3.960 0.001 0.000 0.291 88 G C -0.599 174.366 174.900 0.108 0.000 1.424 88 G CA -0.868 44.268 45.100 0.060 0.000 0.786 88 G HN 0.001 nan 8.290 nan 0.000 0.485 89 Y N -0.247 120.185 120.300 0.219 0.000 2.181 89 Y HA -0.072 4.478 4.550 0.001 0.000 0.288 89 Y C 2.554 178.678 175.900 0.373 0.000 1.146 89 Y CA 2.272 60.578 58.100 0.343 0.000 1.164 89 Y CB 0.099 38.740 38.460 0.301 0.000 0.982 89 Y HN 0.680 nan 8.280 nan 0.000 0.515 90 D N -0.518 120.116 120.400 0.390 0.000 2.097 90 D HA -0.165 4.475 4.640 0.001 0.000 0.197 90 D C 2.219 178.710 176.300 0.318 0.000 0.984 90 D CA 1.367 55.544 54.000 0.295 0.000 0.826 90 D CB -0.256 40.660 40.800 0.193 0.000 0.973 90 D HN 0.217 nan 8.370 nan 0.000 0.460 91 A N -0.209 122.786 122.820 0.292 0.000 1.933 91 A HA -0.145 4.176 4.320 0.001 0.000 0.218 91 A C 2.326 180.140 177.584 0.383 0.000 1.175 91 A CA 2.071 54.315 52.037 0.345 0.000 0.628 91 A CB -1.060 18.123 19.000 0.305 0.000 0.814 91 A HN 0.298 nan 8.150 nan 0.000 0.444 92 S N -1.579 114.332 115.700 0.351 0.000 2.356 92 S HA -0.163 4.307 4.470 0.001 0.000 0.223 92 S C 1.767 176.679 174.600 0.520 0.000 1.032 92 S CA 1.586 60.017 58.200 0.386 0.000 1.005 92 S CB -0.517 62.929 63.200 0.410 0.000 0.867 92 S HN 0.541 nan 8.310 nan 0.000 0.449 93 F N 2.035 122.195 119.950 0.351 0.000 2.134 93 F HA -0.004 4.523 4.527 0.001 0.000 0.299 93 F C 2.163 178.035 175.800 0.119 0.000 1.097 93 F CA 1.688 59.697 58.000 0.014 0.000 1.264 93 F CB -0.238 38.548 39.000 -0.358 0.000 1.001 93 F HN 0.177 nan 8.300 nan 0.000 0.479 94 K N -0.354 120.208 120.400 0.271 0.000 2.097 94 K HA -0.175 4.145 4.320 0.001 0.000 0.206 94 K C 1.919 178.678 176.600 0.265 0.000 1.049 94 K CA 1.405 57.826 56.287 0.225 0.000 0.933 94 K CB -0.524 32.145 32.500 0.282 0.000 0.717 94 K HN 0.241 nan 8.250 nan 0.000 0.442 95 L N 0.628 122.013 121.223 0.270 0.000 2.046 95 L HA -0.209 4.131 4.340 0.001 0.000 0.208 95 L C 2.243 179.150 176.870 0.062 0.000 1.077 95 L CA 1.657 56.479 54.840 -0.030 0.000 0.747 95 L CB -0.728 41.123 42.059 -0.346 0.000 0.896 95 L HN 0.181 nan 8.230 nan 0.000 0.432 96 Y N 0.317 120.590 120.300 -0.045 0.000 2.081 96 Y HA -0.299 4.251 4.550 0.001 0.000 0.280 96 Y C 2.507 178.326 175.900 -0.135 0.000 1.163 96 Y CA 2.077 60.133 58.100 -0.074 0.000 1.135 96 Y CB -0.725 37.679 38.460 -0.092 0.000 0.970 96 Y HN 0.347 nan 8.280 nan 0.000 0.498 97 Q N 0.289 119.827 119.800 -0.435 0.000 2.135 97 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 97 Q C 2.585 178.497 176.000 -0.147 0.000 0.981 97 Q CA 1.631 57.158 55.803 -0.459 0.000 0.856 97 Q CB -1.057 27.454 28.738 -0.377 0.000 0.902 97 Q HN 0.626 nan 8.270 nan 0.000 0.425 98 A N 0.756 123.577 122.820 0.001 0.000 1.902 98 A HA -0.228 4.093 4.320 0.001 0.000 0.217 98 A C 2.061 179.741 177.584 0.159 0.000 1.181 98 A CA 1.716 53.818 52.037 0.108 0.000 0.623 98 A CB -0.514 18.588 19.000 0.171 0.000 0.818 98 A HN 0.434 nan 8.150 nan 0.000 0.443 99 Q N -0.492 119.383 119.800 0.125 0.000 2.187 99 Q HA -0.120 4.220 4.340 0.001 0.000 0.199 99 Q C 2.080 178.215 176.000 0.225 0.000 0.957 99 Q CA 1.389 57.301 55.803 0.182 0.000 0.857 99 Q CB -0.110 28.718 28.738 0.150 0.000 0.929 99 Q HN 0.676 nan 8.270 nan 0.000 0.453 100 K N 0.195 120.666 120.400 0.118 0.000 2.032 100 K HA -0.141 4.179 4.320 0.001 0.000 0.209 100 K C -0.927 175.704 176.600 0.052 0.000 1.048 100 K CA 1.597 57.927 56.287 0.072 0.000 0.927 100 K CB -0.513 31.885 32.500 -0.170 0.000 0.712 100 K HN 0.219 nan 8.250 nan 0.000 0.441 101 P HA -0.127 nan 4.420 nan 0.000 0.217 101 P C 0.772 177.954 177.300 -0.196 0.000 1.150 101 P CA 1.305 64.327 63.100 -0.130 0.000 0.832 101 P CB -0.033 31.524 31.700 -0.237 0.000 0.787 102 F N -1.397 118.548 119.950 -0.009 0.000 2.206 102 F HA -0.066 4.462 4.527 0.001 0.000 0.298 102 F C 2.204 177.975 175.800 -0.049 0.000 1.090 102 F CA 0.560 58.549 58.000 -0.018 0.000 1.323 102 F CB -1.216 37.785 39.000 0.002 0.000 1.028 102 F HN -0.161 nan 8.300 nan 0.000 0.492 103 L N 0.688 121.984 121.223 0.122 0.000 2.017 103 L HA -0.193 4.147 4.340 0.001 0.000 0.208 103 L C 2.144 179.015 176.870 0.001 0.000 1.073 103 L CA 1.890 56.734 54.840 0.006 0.000 0.745 103 L CB -0.902 41.191 42.059 0.057 0.000 0.894 103 L HN 0.143 nan 8.230 nan 0.000 0.432 104 E N -0.571 119.636 120.200 0.011 0.000 2.077 104 E HA -0.293 4.058 4.350 0.001 0.000 0.193 104 E C 2.148 178.729 176.600 -0.031 0.000 0.989 104 E CA 1.425 57.818 56.400 -0.012 0.000 0.800 104 E CB -0.195 29.491 29.700 -0.025 0.000 0.746 104 E HN 0.482 nan 8.360 nan 0.000 0.452 105 K N 1.575 121.943 120.400 -0.053 0.000 2.009 105 K HA -0.264 4.057 4.320 0.001 0.000 0.210 105 K C 2.203 178.791 176.600 -0.019 0.000 1.049 105 K CA 1.774 58.028 56.287 -0.055 0.000 0.929 105 K CB -0.026 32.413 32.500 -0.101 0.000 0.714 105 K HN -0.166 nan 8.250 nan 0.000 0.440 106 K N 1.043 121.440 120.400 -0.005 0.000 2.032 106 K HA -0.100 4.220 4.320 0.001 0.000 0.209 106 K C 2.034 178.647 176.600 0.022 0.000 1.048 106 K CA 1.466 57.757 56.287 0.007 0.000 0.927 106 K CB -0.326 32.155 32.500 -0.031 0.000 0.712 106 K HN 0.240 nan 8.250 nan 0.000 0.441 107 L N 0.008 121.242 121.223 0.017 0.000 2.046 107 L HA -0.133 4.208 4.340 0.001 0.000 0.208 107 L C 2.468 179.337 176.870 -0.002 0.000 1.077 107 L CA 1.255 56.109 54.840 0.022 0.000 0.747 107 L CB -0.618 41.451 42.059 0.018 0.000 0.896 107 L HN 0.321 nan 8.230 nan 0.000 0.432 108 A N 0.058 122.871 122.820 -0.012 0.000 1.940 108 A HA -0.243 4.077 4.320 0.001 0.000 0.219 108 A C 2.482 180.060 177.584 -0.010 0.000 1.176 108 A CA 1.966 53.992 52.037 -0.017 0.000 0.631 108 A CB -0.768 18.217 19.000 -0.024 0.000 0.814 108 A HN 0.537 nan 8.150 nan 0.000 0.446 109 S N -0.889 114.809 115.700 -0.003 0.000 2.469 109 S HA -0.159 4.311 4.470 0.001 0.000 0.238 109 S C 1.270 175.870 174.600 0.001 0.000 0.998 109 S CA 1.415 59.616 58.200 0.001 0.000 0.957 109 S CB -0.306 62.900 63.200 0.009 0.000 0.764 109 S HN 0.700 nan 8.310 nan 0.000 0.514 110 Q N 0.120 119.919 119.800 -0.002 0.000 2.135 110 Q HA 0.402 4.742 4.340 0.001 0.000 0.231 110 Q C 0.709 176.694 176.000 -0.024 0.000 0.817 110 Q CA 0.035 55.831 55.803 -0.012 0.000 1.073 110 Q CB 0.807 29.537 28.738 -0.012 0.000 1.176 110 Q HN 0.647 nan 8.270 nan 0.000 0.478 111 G N 1.497 110.285 108.800 -0.019 0.000 2.198 111 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 111 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 111 G C -0.021 174.859 174.900 -0.034 0.000 1.025 111 G CA 0.434 45.521 45.100 -0.021 0.000 0.769 111 G HN 0.270 nan 8.290 nan 0.000 0.507 112 M N -0.883 118.694 119.600 -0.039 0.000 2.662 112 M HA 0.745 5.226 4.480 0.001 0.000 0.310 112 M C 0.273 176.540 176.300 -0.056 0.000 1.204 112 M CA -0.692 54.575 55.300 -0.054 0.000 0.891 112 M CB 2.081 34.643 32.600 -0.063 0.000 1.732 112 M HN 0.111 nan 8.290 nan 0.000 0.467 113 M N 1.962 121.516 119.600 -0.076 0.000 2.508 113 M HA 0.485 4.965 4.480 0.001 0.000 0.327 113 M C -1.086 175.180 176.300 -0.056 0.000 1.160 113 M CA -1.025 54.219 55.300 -0.092 0.000 0.980 113 M CB 2.039 34.523 32.600 -0.194 0.000 1.693 113 M HN 0.453 nan 8.290 nan 0.000 0.452 114 L N 2.741 123.948 121.223 -0.027 0.000 2.283 114 L HA 0.223 4.563 4.340 0.001 0.000 0.287 114 L C 0.062 176.951 176.870 0.033 0.000 1.073 114 L CA 0.099 54.946 54.840 0.012 0.000 0.822 114 L CB 0.669 42.765 42.059 0.060 0.000 1.186 114 L HN 0.823 nan 8.230 nan 0.000 0.436 115 L N 6.423 127.664 121.223 0.030 0.000 2.084 115 L HA 0.270 4.610 4.340 0.001 0.000 0.202 115 L C -0.322 176.699 176.870 0.252 0.000 1.074 115 L CA 1.051 55.963 54.840 0.120 0.000 0.757 115 L CB -0.165 41.983 42.059 0.149 0.000 0.918 115 L HN 0.753 nan 8.230 nan 0.000 0.444 116 Y N -3.430 116.901 120.300 0.051 0.000 2.656 116 Y HA 0.634 5.184 4.550 0.000 0.000 0.334 116 Y C -0.963 174.988 175.900 0.085 0.000 1.179 116 Y CA -1.146 57.021 58.100 0.112 0.000 1.050 116 Y CB 0.601 39.111 38.460 0.083 0.000 1.308 116 Y HN -0.193 nan 8.280 nan 0.000 0.456 117 S N 1.607 117.478 115.700 0.285 0.000 2.571 117 S HA 0.751 5.222 4.470 0.001 0.000 0.284 117 S C -1.944 172.760 174.600 0.172 0.000 1.128 117 S CA -0.316 57.883 58.200 -0.002 0.000 0.970 117 S CB 1.293 64.300 63.200 -0.322 0.000 1.039 117 S HN 1.659 nan 8.310 nan 0.000 0.485 118 V N 3.570 123.482 119.914 -0.004 0.000 2.789 118 V HA 0.962 5.082 4.120 0.001 0.000 0.311 118 V C -0.149 175.664 176.094 -0.469 0.000 1.073 118 V CA -0.515 61.590 62.300 -0.326 0.000 0.921 118 V CB 1.441 33.115 31.823 -0.247 0.000 1.009 118 V HN 1.196 nan 8.190 nan 0.000 0.426 119 A N 5.430 127.613 122.820 -1.062 0.000 2.401 119 A HA 0.595 4.915 4.320 0.001 0.000 0.259 119 A C -0.421 177.004 177.584 -0.266 0.000 1.103 119 A CA -0.420 51.273 52.037 -0.574 0.000 0.789 119 A CB 0.019 18.556 19.000 -0.772 0.000 1.035 119 A HN 0.965 nan 8.150 nan 0.000 0.491 120 W N 2.208 123.446 121.300 -0.103 0.000 2.079 120 W HA 0.357 5.018 4.660 0.001 0.000 0.354 120 W C -1.999 174.439 176.519 -0.134 0.000 1.302 120 W CA -1.056 56.257 57.345 -0.053 0.000 1.281 120 W CB -0.063 29.363 29.460 -0.057 0.000 1.165 120 W HN 0.453 nan 8.180 nan 0.000 0.603 121 P HA 0.053 nan 4.420 nan 0.000 0.271 121 P C -2.411 174.853 177.300 -0.061 0.000 1.233 121 P CA -0.810 62.350 63.100 0.101 0.000 0.789 121 P CB -0.154 31.668 31.700 0.203 0.000 0.951 122 P HA 0.016 nan 4.420 nan 0.000 0.265 122 P C -0.543 176.644 177.300 -0.189 0.000 1.193 122 P CA 0.446 63.423 63.100 -0.205 0.000 0.765 122 P CB 0.138 31.751 31.700 -0.145 0.000 0.823 123 Q N 1.914 121.448 119.800 -0.443 0.000 2.279 123 Q HA 0.485 4.825 4.340 0.001 0.000 0.256 123 Q C 0.610 176.341 176.000 -0.448 0.000 0.937 123 Q CA 0.096 55.569 55.803 -0.550 0.000 0.933 123 Q CB 1.526 29.452 28.738 -1.353 0.000 1.189 123 Q HN 0.544 nan 8.270 nan 0.000 0.417 124 G N 1.476 110.085 108.800 -0.318 0.000 3.013 124 G HA2 0.728 4.688 3.960 0.001 0.000 0.278 124 G HA3 0.728 4.688 3.960 0.001 0.000 0.278 124 G C -0.750 173.770 174.900 -0.634 0.000 1.353 124 G CA -0.762 43.878 45.100 -0.767 0.000 1.043 124 G HN 0.515 nan 8.290 nan 0.000 0.523 125 I N 0.291 120.446 120.570 -0.692 0.000 2.330 125 I HA 0.296 4.466 4.170 0.001 0.000 0.289 125 I C -1.023 174.862 176.117 -0.386 0.000 1.001 125 I CA -0.397 60.676 61.300 -0.378 0.000 1.193 125 I CB 1.493 39.402 38.000 -0.151 0.000 1.345 125 I HN 0.138 nan 8.210 nan 0.000 0.461 126 F N 5.486 125.275 119.950 -0.267 0.000 2.421 126 F HA 0.645 5.172 4.527 0.001 0.000 0.358 126 F C 0.685 176.411 175.800 -0.123 0.000 1.115 126 F CA -0.035 57.854 58.000 -0.185 0.000 1.160 126 F CB 0.980 39.663 39.000 -0.528 0.000 1.123 126 F HN 0.520 nan 8.300 nan 0.000 0.508 127 A N 3.070 125.998 122.820 0.180 0.000 2.602 127 A HA 0.509 4.829 4.320 0.001 0.000 0.290 127 A C 0.007 177.698 177.584 0.177 0.000 1.114 127 A CA -0.803 51.336 52.037 0.168 0.000 0.683 127 A CB 1.295 20.396 19.000 0.168 0.000 1.281 127 A HN 0.548 nan 8.150 nan 0.000 0.416 128 N N -0.253 118.538 118.700 0.151 0.000 2.325 128 N HA 0.084 4.824 4.740 0.001 0.000 0.182 128 N C 0.235 175.822 175.510 0.129 0.000 1.088 128 N CA 0.313 53.442 53.050 0.130 0.000 0.879 128 N CB 0.322 38.876 38.487 0.112 0.000 0.983 128 N HN 0.541 nan 8.380 nan 0.000 0.471 129 R N 0.949 121.535 120.500 0.143 0.000 2.531 129 R HA 0.158 4.498 4.340 0.001 0.000 0.273 129 R C -0.750 175.655 176.300 0.176 0.000 1.070 129 R CA -0.376 55.801 56.100 0.127 0.000 1.112 129 R CB 0.536 30.894 30.300 0.096 0.000 1.049 129 R HN -0.033 nan 8.270 nan 0.000 0.508 130 D N 1.796 122.275 120.400 0.132 0.000 2.343 130 D HA 0.177 4.817 4.640 0.001 0.000 0.255 130 D C -0.506 175.815 176.300 0.034 0.000 1.187 130 D CA 0.394 54.485 54.000 0.152 0.000 0.875 130 D CB 0.574 41.436 40.800 0.104 0.000 1.136 130 D HN 0.215 nan 8.370 nan 0.000 0.469 131 I N 3.159 123.663 120.570 -0.110 0.000 2.437 131 I HA 0.202 4.373 4.170 0.001 0.000 0.279 131 I C 0.794 176.726 176.117 -0.308 0.000 1.028 131 I CA -0.420 60.669 61.300 -0.351 0.000 1.142 131 I CB 1.378 38.957 38.000 -0.702 0.000 1.266 131 I HN 0.262 nan 8.210 nan 0.000 0.461 132 K N 4.570 124.893 120.400 -0.127 0.000 2.380 132 K HA 0.186 4.506 4.320 0.001 0.000 0.198 132 K C 0.042 176.598 176.600 -0.074 0.000 1.070 132 K CA 0.182 56.428 56.287 -0.068 0.000 1.040 132 K CB 0.761 33.253 32.500 -0.013 0.000 0.903 132 K HN 0.649 nan 8.250 nan 0.000 0.549 133 Q N -1.671 118.076 119.800 -0.088 0.000 2.534 133 Q HA 0.231 4.571 4.340 0.001 0.000 0.290 133 Q C 0.299 176.255 176.000 -0.074 0.000 0.991 133 Q CA -0.679 55.080 55.803 -0.073 0.000 0.783 133 Q CB 1.313 30.020 28.738 -0.051 0.000 1.470 133 Q HN -0.246 nan 8.270 nan 0.000 0.406 134 V N 1.354 121.230 119.914 -0.063 0.000 2.380 134 V HA -0.302 3.819 4.120 0.001 0.000 0.251 134 V C 2.424 178.495 176.094 -0.039 0.000 1.063 134 V CA 2.929 65.200 62.300 -0.049 0.000 1.055 134 V CB -0.847 30.946 31.823 -0.049 0.000 0.657 134 V HN 0.952 nan 8.190 nan 0.000 0.455 135 S N -0.215 115.462 115.700 -0.038 0.000 2.419 135 S HA -0.254 4.216 4.470 0.001 0.000 0.235 135 S C 1.506 176.095 174.600 -0.019 0.000 1.019 135 S CA 1.590 59.774 58.200 -0.028 0.000 0.982 135 S CB -0.585 62.600 63.200 -0.025 0.000 0.789 135 S HN 0.621 nan 8.310 nan 0.000 0.490 136 D N 1.090 121.474 120.400 -0.027 0.000 2.403 136 D HA 0.056 4.697 4.640 0.001 0.000 0.227 136 D C 1.395 177.696 176.300 0.002 0.000 0.995 136 D CA 0.786 54.775 54.000 -0.019 0.000 0.928 136 D CB -0.202 40.570 40.800 -0.046 0.000 0.887 136 D HN 0.549 nan 8.370 nan 0.000 0.529 137 M N -0.322 119.285 119.600 0.012 0.000 2.382 137 M HA 0.036 4.516 4.480 0.001 0.000 0.247 137 M C 0.758 177.093 176.300 0.058 0.000 1.104 137 M CA -0.131 55.209 55.300 0.066 0.000 1.030 137 M CB 0.646 33.304 32.600 0.097 0.000 1.424 137 M HN -0.280 nan 8.290 nan 0.000 0.486 138 K N 1.189 121.601 120.400 0.019 0.000 2.472 138 K HA 0.100 4.420 4.320 0.001 0.000 0.280 138 K C 0.963 177.581 176.600 0.030 0.000 1.028 138 K CA 1.050 57.341 56.287 0.007 0.000 1.045 138 K CB 0.170 32.666 32.500 -0.006 0.000 0.902 138 K HN 0.435 nan 8.250 nan 0.000 0.478 139 G N 3.269 112.088 108.800 0.030 0.000 2.179 139 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 139 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 139 G C 0.157 175.108 174.900 0.085 0.000 0.977 139 G CA -0.052 45.076 45.100 0.046 0.000 0.641 139 G HN 0.555 nan 8.290 nan 0.000 0.533 140 L N 0.492 121.794 121.223 0.132 0.000 2.514 140 L HA 0.172 4.512 4.340 0.001 0.000 0.280 140 L C 1.011 178.011 176.870 0.217 0.000 1.223 140 L CA 0.358 55.321 54.840 0.204 0.000 0.864 140 L CB 0.431 42.695 42.059 0.342 0.000 1.118 140 L HN 0.091 nan 8.230 nan 0.000 0.494 141 K N 4.371 124.883 120.400 0.187 0.000 2.150 141 K HA 0.080 4.400 4.320 0.001 0.000 0.261 141 K C -0.609 176.135 176.600 0.239 0.000 1.127 141 K CA -0.158 56.231 56.287 0.170 0.000 0.989 141 K CB 0.335 32.898 32.500 0.105 0.000 1.475 141 K HN 0.449 nan 8.250 nan 0.000 0.391 142 W N 4.587 125.921 121.300 0.057 0.000 2.417 142 W HA 0.212 4.873 4.660 0.001 0.000 0.317 142 W C -0.303 176.257 176.519 0.070 0.000 1.121 142 W CA -0.746 56.652 57.345 0.088 0.000 1.208 142 W CB 0.983 30.485 29.460 0.070 0.000 1.253 142 W HN 0.314 nan 8.180 nan 0.000 0.533 143 R N 4.750 125.313 120.500 0.105 0.000 2.202 143 R HA 0.486 4.826 4.340 0.001 0.000 0.334 143 R C -0.860 175.541 176.300 0.170 0.000 1.036 143 R CA 0.006 56.146 56.100 0.068 0.000 0.878 143 R CB 0.716 30.928 30.300 -0.146 0.000 1.067 143 R HN 0.502 nan 8.270 nan 0.000 0.457 144 A N 4.245 127.217 122.820 0.253 0.000 2.293 144 A HA 0.314 4.634 4.320 0.001 0.000 0.302 144 A C -0.216 177.424 177.584 0.092 0.000 1.119 144 A CA -0.628 51.524 52.037 0.192 0.000 0.823 144 A CB 0.351 19.425 19.000 0.124 0.000 1.097 144 A HN 0.892 nan 8.150 nan 0.000 0.491 145 Y N -0.001 120.356 120.300 0.094 0.000 2.527 145 Y HA 0.511 5.062 4.550 0.001 0.000 0.247 145 Y C 0.233 176.130 175.900 -0.006 0.000 1.138 145 Y CA 0.118 58.225 58.100 0.011 0.000 1.228 145 Y CB -0.039 38.412 38.460 -0.016 0.000 1.252 145 Y HN 0.751 nan 8.280 nan 0.000 0.531 146 S N -2.030 113.622 115.700 -0.081 0.000 2.587 146 S HA 0.411 4.881 4.470 0.001 0.000 0.269 146 S C -2.780 171.745 174.600 -0.125 0.000 1.154 146 S CA -1.206 56.949 58.200 -0.074 0.000 0.824 146 S CB 1.752 64.924 63.200 -0.046 0.000 1.118 146 S HN -0.209 nan 8.310 nan 0.000 0.462 147 P HA -0.066 nan 4.420 nan 0.000 0.218 147 P C 1.523 178.747 177.300 -0.128 0.000 1.148 147 P CA 0.919 63.956 63.100 -0.105 0.000 0.822 147 P CB 0.086 31.734 31.700 -0.086 0.000 0.784 148 V N -1.357 118.461 119.914 -0.159 0.000 2.591 148 V HA -0.139 3.982 4.120 0.001 0.000 0.249 148 V C 2.136 178.066 176.094 -0.274 0.000 1.053 148 V CA 2.422 64.595 62.300 -0.212 0.000 1.068 148 V CB -1.145 30.529 31.823 -0.247 0.000 0.689 148 V HN 0.116 nan 8.190 nan 0.000 0.462 149 T N -0.384 114.002 114.554 -0.280 0.000 2.985 149 T HA 0.098 4.448 4.350 0.001 0.000 0.266 149 T C 1.854 176.486 174.700 -0.113 0.000 1.076 149 T CA 1.189 63.164 62.100 -0.209 0.000 1.135 149 T CB -0.157 68.451 68.868 -0.433 0.000 0.890 149 T HN 0.635 nan 8.240 nan 0.000 0.480 150 A N 1.367 124.107 122.820 -0.134 0.000 1.898 150 A HA -0.045 4.276 4.320 0.001 0.000 0.216 150 A C 2.150 179.608 177.584 -0.210 0.000 1.181 150 A CA 1.909 53.859 52.037 -0.145 0.000 0.620 150 A CB -0.454 18.489 19.000 -0.094 0.000 0.819 150 A HN 0.370 nan 8.150 nan 0.000 0.442 151 K N 0.442 120.730 120.400 -0.186 0.000 2.026 151 K HA -0.038 4.282 4.320 0.001 0.000 0.208 151 K C 1.591 178.055 176.600 -0.227 0.000 1.048 151 K CA 1.681 57.860 56.287 -0.179 0.000 0.929 151 K CB -0.637 31.778 32.500 -0.142 0.000 0.713 151 K HN 0.503 nan 8.250 nan 0.000 0.439 152 I N 0.514 120.929 120.570 -0.259 0.000 2.163 152 I HA -0.319 3.852 4.170 0.001 0.000 0.243 152 I C 2.302 178.143 176.117 -0.459 0.000 1.085 152 I CA 1.343 62.478 61.300 -0.275 0.000 1.347 152 I CB -0.535 37.349 38.000 -0.194 0.000 1.044 152 I HN 0.262 nan 8.210 nan 0.000 0.408 153 A N 0.626 123.004 122.820 -0.738 0.000 1.873 153 A HA -0.280 4.040 4.320 0.001 0.000 0.218 153 A C 2.212 179.460 177.584 -0.560 0.000 1.193 153 A CA 2.128 53.496 52.037 -1.115 0.000 0.629 153 A CB -0.762 17.442 19.000 -1.326 0.000 0.826 153 A HN 0.480 nan 8.150 nan 0.000 0.447 154 E N -0.424 119.557 120.200 -0.366 0.000 2.110 154 E HA -0.129 4.221 4.350 0.001 0.000 0.193 154 E C 1.821 178.305 176.600 -0.193 0.000 0.988 154 E CA 1.084 57.347 56.400 -0.228 0.000 0.804 154 E CB -0.257 29.344 29.700 -0.165 0.000 0.745 154 E HN 0.638 nan 8.360 nan 0.000 0.458 155 L N 0.467 121.567 121.223 -0.204 0.000 2.395 155 L HA -0.061 4.280 4.340 0.001 0.000 0.218 155 L C 2.090 178.875 176.870 -0.142 0.000 1.130 155 L CA 0.330 55.081 54.840 -0.148 0.000 0.826 155 L CB 0.050 42.033 42.059 -0.125 0.000 0.941 155 L HN 0.142 nan 8.230 nan 0.000 0.451 156 V N -4.131 115.667 119.914 -0.194 0.000 3.647 156 V HA 0.462 4.582 4.120 0.001 0.000 0.279 156 V C 1.300 177.320 176.094 -0.124 0.000 1.314 156 V CA 0.381 62.591 62.300 -0.150 0.000 1.125 156 V CB -0.244 31.488 31.823 -0.153 0.000 0.907 156 V HN 0.423 nan 8.190 nan 0.000 0.434 157 G N 0.005 108.722 108.800 -0.137 0.000 2.143 157 G HA2 -0.095 3.866 3.960 0.001 0.000 0.249 157 G HA3 -0.095 3.866 3.960 0.001 0.000 0.249 157 G C 0.394 175.240 174.900 -0.090 0.000 0.981 157 G CA 0.378 45.420 45.100 -0.097 0.000 0.665 157 G HN 1.562 nan 8.290 nan 0.000 0.528 158 A N -0.771 121.955 122.820 -0.158 0.000 2.272 158 A HA 0.766 5.087 4.320 0.001 0.000 0.275 158 A C 0.443 177.968 177.584 -0.099 0.000 1.096 158 A CA 0.041 52.020 52.037 -0.097 0.000 0.822 158 A CB 0.496 19.411 19.000 -0.141 0.000 1.088 158 A HN 0.509 nan 8.150 nan 0.000 0.495 159 Q N 0.854 120.659 119.800 0.008 0.000 2.401 159 Q HA 0.366 4.706 4.340 0.001 0.000 0.260 159 Q C -2.612 173.428 176.000 0.068 0.000 1.034 159 Q CA -1.728 54.081 55.803 0.009 0.000 0.737 159 Q CB 2.197 30.952 28.738 0.028 0.000 1.227 159 Q HN 0.552 nan 8.270 nan 0.000 0.488 160 P HA 0.337 nan 4.420 nan 0.000 0.285 160 P C -1.110 176.238 177.300 0.080 0.000 1.269 160 P CA -0.599 62.566 63.100 0.108 0.000 0.844 160 P CB 1.886 33.591 31.700 0.009 0.000 1.094 161 V N 1.251 121.232 119.914 0.111 0.000 2.760 161 V HA 0.372 4.492 4.120 0.001 0.000 0.309 161 V C -0.558 175.568 176.094 0.053 0.000 1.077 161 V CA -0.436 61.897 62.300 0.054 0.000 0.910 161 V CB 2.230 34.073 31.823 0.033 0.000 1.008 161 V HN 0.547 nan 8.190 nan 0.000 0.424 162 T N 5.868 120.434 114.554 0.021 0.000 2.814 162 T HA 0.545 4.895 4.350 0.001 0.000 0.297 162 T C -0.490 174.204 174.700 -0.009 0.000 0.956 162 T CA -0.039 62.068 62.100 0.012 0.000 1.123 162 T CB 0.827 69.690 68.868 -0.008 0.000 0.902 162 T HN 0.614 nan 8.240 nan 0.000 0.528 163 V N 4.769 124.672 119.914 -0.018 0.000 2.569 163 V HA 0.293 4.414 4.120 0.001 0.000 0.301 163 V C -0.150 175.915 176.094 -0.048 0.000 1.044 163 V CA -1.199 61.070 62.300 -0.052 0.000 0.874 163 V CB 1.861 33.626 31.823 -0.096 0.000 1.002 163 V HN 0.713 nan 8.190 nan 0.000 0.424 164 Q N 2.131 121.903 119.800 -0.046 0.000 2.454 164 Q HA 0.117 4.457 4.340 0.001 0.000 0.247 164 Q C 1.186 177.148 176.000 -0.063 0.000 1.028 164 Q CA 0.085 55.863 55.803 -0.043 0.000 0.910 164 Q CB 0.909 29.614 28.738 -0.055 0.000 1.276 164 Q HN 0.836 nan 8.270 nan 0.000 0.489 165 Q N 1.003 120.782 119.800 -0.036 0.000 2.124 165 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 165 Q C 1.537 177.515 176.000 -0.036 0.000 0.977 165 Q CA 1.571 57.359 55.803 -0.026 0.000 0.850 165 Q CB -0.042 28.774 28.738 0.129 0.000 0.901 165 Q HN 0.749 nan 8.270 nan 0.000 0.429 166 A N 0.170 122.964 122.820 -0.042 0.000 2.070 166 A HA -0.172 4.148 4.320 0.001 0.000 0.220 166 A C 1.338 178.889 177.584 -0.055 0.000 1.159 166 A CA 1.641 53.653 52.037 -0.042 0.000 0.656 166 A CB -0.128 18.841 19.000 -0.053 0.000 0.800 166 A HN 0.390 nan 8.150 nan 0.000 0.453 167 E N -1.147 119.010 120.200 -0.072 0.000 2.501 167 E HA 0.294 4.645 4.350 0.001 0.000 0.201 167 E C 1.386 177.915 176.600 -0.118 0.000 1.016 167 E CA -0.240 56.109 56.400 -0.084 0.000 0.920 167 E CB 0.189 29.844 29.700 -0.075 0.000 1.023 167 E HN 0.544 nan 8.360 nan 0.000 0.474 168 L N 0.146 121.283 121.223 -0.143 0.000 2.044 168 L HA -0.071 4.269 4.340 0.001 0.000 0.205 168 L C 2.104 178.844 176.870 -0.215 0.000 1.075 168 L CA 1.255 55.964 54.840 -0.217 0.000 0.747 168 L CB -0.209 41.678 42.059 -0.286 0.000 0.903 168 L HN 0.271 nan 8.230 nan 0.000 0.435 169 A N -0.605 122.115 122.820 -0.168 0.000 1.908 169 A HA -0.329 3.991 4.320 0.001 0.000 0.218 169 A C 2.182 179.649 177.584 -0.196 0.000 1.181 169 A CA 2.125 54.068 52.037 -0.157 0.000 0.627 169 A CB -0.703 18.240 19.000 -0.095 0.000 0.818 169 A HN 0.607 nan 8.150 nan 0.000 0.445 170 Q N -0.653 119.055 119.800 -0.153 0.000 2.050 170 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 170 Q C 2.223 178.112 176.000 -0.184 0.000 0.980 170 Q CA 1.678 57.394 55.803 -0.146 0.000 0.840 170 Q CB -0.366 28.313 28.738 -0.098 0.000 0.898 170 Q HN 0.600 nan 8.270 nan 0.000 0.424 171 A N 0.552 123.264 122.820 -0.179 0.000 1.978 171 A HA -0.194 4.127 4.320 0.001 0.000 0.220 171 A C 2.031 179.476 177.584 -0.232 0.000 1.170 171 A CA 1.651 53.583 52.037 -0.175 0.000 0.636 171 A CB -0.485 18.422 19.000 -0.155 0.000 0.810 171 A HN 0.482 nan 8.150 nan 0.000 0.448 172 M N -0.980 118.420 119.600 -0.334 0.000 2.156 172 M HA -0.053 4.427 4.480 0.001 0.000 0.264 172 M C 2.518 178.332 176.300 -0.811 0.000 1.067 172 M CA 1.252 56.260 55.300 -0.488 0.000 1.131 172 M CB -0.307 31.987 32.600 -0.509 0.000 1.368 172 M HN 0.452 nan 8.290 nan 0.000 0.416 173 A N 0.154 122.464 122.820 -0.850 0.000 2.019 173 A HA -0.128 4.192 4.320 0.001 0.000 0.219 173 A C 2.122 179.534 177.584 -0.287 0.000 1.164 173 A CA 2.019 53.627 52.037 -0.715 0.000 0.644 173 A CB -0.981 17.843 19.000 -0.295 0.000 0.805 173 A HN 0.596 nan 8.150 nan 0.000 0.449 174 T N -5.183 109.236 114.554 -0.224 0.000 3.060 174 T HA 0.414 4.765 4.350 0.001 0.000 0.249 174 T C 1.295 175.938 174.700 -0.095 0.000 1.079 174 T CA 1.050 63.080 62.100 -0.116 0.000 1.013 174 T CB 0.182 68.997 68.868 -0.089 0.000 0.975 174 T HN 1.665 nan 8.240 nan 0.000 0.518 175 G N 0.798 109.519 108.800 -0.132 0.000 2.136 175 G HA2 -0.279 3.681 3.960 0.001 0.000 0.242 175 G HA3 -0.279 3.681 3.960 0.001 0.000 0.242 175 G C 0.777 175.649 174.900 -0.046 0.000 0.989 175 G CA 0.160 45.216 45.100 -0.073 0.000 0.682 175 G HN 0.530 nan 8.290 nan 0.000 0.522 176 V N -0.270 119.607 119.914 -0.062 0.000 2.515 176 V HA 0.136 4.256 4.120 0.001 0.000 0.250 176 V C 1.376 177.462 176.094 -0.013 0.000 1.058 176 V CA 2.194 64.473 62.300 -0.035 0.000 1.064 176 V CB -0.529 31.266 31.823 -0.046 0.000 0.675 176 V HN 0.957 nan 8.190 nan 0.000 0.461 177 I N -2.165 118.389 120.570 -0.026 0.000 2.769 177 I HA 0.628 4.798 4.170 0.001 0.000 0.298 177 I C -0.203 175.929 176.117 0.024 0.000 1.128 177 I CA -0.727 60.581 61.300 0.013 0.000 1.031 177 I CB 2.024 40.023 38.000 -0.002 0.000 1.235 177 I HN 0.034 nan 8.210 nan 0.000 0.423 178 D N 1.850 122.294 120.400 0.073 0.000 2.500 178 D HA 0.260 4.900 4.640 0.001 0.000 0.217 178 D C -0.013 176.358 176.300 0.119 0.000 1.159 178 D CA 0.386 54.440 54.000 0.091 0.000 0.828 178 D CB 0.266 41.121 40.800 0.091 0.000 1.039 178 D HN 0.763 nan 8.370 nan 0.000 0.512 179 S N -0.820 114.950 115.700 0.117 0.000 2.567 179 S HA 0.672 5.143 4.470 0.001 0.000 0.270 179 S C -1.408 173.163 174.600 -0.048 0.000 1.152 179 S CA -1.063 57.164 58.200 0.045 0.000 0.835 179 S CB 1.544 64.757 63.200 0.022 0.000 1.115 179 S HN 0.461 nan 8.310 nan 0.000 0.459 180 Y N -1.573 118.459 120.300 -0.446 0.000 2.732 180 Y HA 0.686 5.237 4.550 0.001 0.000 0.342 180 Y C -1.837 173.786 175.900 -0.461 0.000 1.203 180 Y CA -1.421 56.218 58.100 -0.768 0.000 1.092 180 Y CB 0.663 38.910 38.460 -0.354 0.000 1.345 180 Y HN 0.763 nan 8.280 nan 0.000 0.458 181 M N 2.866 122.290 119.600 -0.293 0.000 2.238 181 M HA 0.685 5.166 4.480 0.001 0.000 0.350 181 M C -0.301 176.236 176.300 0.395 0.000 1.138 181 M CA -0.322 55.006 55.300 0.047 0.000 1.040 181 M CB 1.763 34.499 32.600 0.226 0.000 1.639 181 M HN 0.856 nan 8.290 nan 0.000 0.451 182 S N 0.724 116.606 115.700 0.303 0.000 2.680 182 S HA 0.527 4.998 4.470 0.001 0.000 0.276 182 S C -1.245 173.505 174.600 0.251 0.000 1.189 182 S CA -0.693 57.694 58.200 0.313 0.000 0.909 182 S CB 0.943 64.440 63.200 0.495 0.000 1.227 182 S HN 0.772 nan 8.310 nan 0.000 0.501 183 S N 0.226 116.018 115.700 0.153 0.000 2.687 183 S HA 0.597 5.067 4.470 0.001 0.000 0.283 183 S C 1.421 176.068 174.600 0.077 0.000 1.170 183 S CA -0.023 58.244 58.200 0.112 0.000 1.008 183 S CB 0.695 63.966 63.200 0.118 0.000 1.026 183 S HN 1.272 nan 8.310 nan 0.000 0.541 184 G N 0.886 109.584 108.800 -0.170 0.000 2.442 184 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 184 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 184 G C 1.553 176.366 174.900 -0.144 0.000 1.141 184 G CA 1.024 45.986 45.100 -0.231 0.000 0.763 184 G HN 0.797 nan 8.290 nan 0.000 0.554 185 S N 0.167 115.657 115.700 -0.349 0.000 2.377 185 S HA -0.217 4.253 4.470 0.001 0.000 0.224 185 S C 2.480 176.956 174.600 -0.207 0.000 1.042 185 S CA 2.640 60.404 58.200 -0.727 0.000 1.086 185 S CB -0.947 62.073 63.200 -0.300 0.000 0.995 185 S HN 0.374 nan 8.310 nan 0.000 0.428 186 T N 0.970 115.528 114.554 0.006 0.000 2.720 186 T HA -0.011 4.339 4.350 0.001 0.000 0.268 186 T C 1.881 176.570 174.700 -0.017 0.000 1.037 186 T CA 1.431 63.545 62.100 0.024 0.000 1.144 186 T CB -1.268 67.576 68.868 -0.041 0.000 0.864 186 T HN 0.624 nan 8.240 nan 0.000 0.444 187 G N 0.618 109.398 108.800 -0.034 0.000 2.476 187 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 187 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 187 G C 1.363 176.291 174.900 0.047 0.000 1.164 187 G CA 0.761 45.733 45.100 -0.213 0.000 0.768 187 G HN 0.474 nan 8.290 nan 0.000 0.560 188 F N 1.807 121.787 119.950 0.051 0.000 2.084 188 F HA -0.016 4.512 4.527 0.001 0.000 0.296 188 F C 2.215 178.110 175.800 0.159 0.000 1.111 188 F CA 1.832 59.956 58.000 0.207 0.000 1.224 188 F CB -0.069 39.137 39.000 0.342 0.000 0.991 188 F HN 0.078 nan 8.300 nan 0.000 0.471 189 D N -0.687 119.832 120.400 0.199 0.000 2.310 189 D HA -0.100 4.541 4.640 0.001 0.000 0.212 189 D C 1.964 178.252 176.300 -0.020 0.000 0.965 189 D CA 1.661 55.730 54.000 0.116 0.000 0.879 189 D CB -0.449 40.453 40.800 0.170 0.000 0.921 189 D HN 0.435 nan 8.370 nan 0.000 0.510 190 T N -2.807 111.699 114.554 -0.080 0.000 3.092 190 T HA 0.124 4.475 4.350 0.001 0.000 0.258 190 T C 0.613 175.182 174.700 -0.218 0.000 1.031 190 T CA -0.459 61.567 62.100 -0.124 0.000 0.925 190 T CB 0.116 68.907 68.868 -0.128 0.000 1.036 190 T HN -0.077 nan 8.240 nan 0.000 0.544 191 K N 1.234 121.420 120.400 -0.356 0.000 3.156 191 K HA -0.181 4.139 4.320 0.001 0.000 0.266 191 K C 0.716 176.891 176.600 -0.708 0.000 0.966 191 K CA 0.702 56.509 56.287 -0.800 0.000 0.719 191 K CB -1.999 30.087 32.500 -0.688 0.000 1.333 191 K HN 0.431 nan 8.250 nan 0.000 0.468 192 T N -0.327 113.993 114.554 -0.390 0.000 2.849 192 T HA -0.189 4.161 4.350 0.001 0.000 0.270 192 T C 1.473 176.123 174.700 -0.084 0.000 1.066 192 T CA 1.789 63.783 62.100 -0.176 0.000 1.130 192 T CB -0.292 68.405 68.868 -0.285 0.000 0.864 192 T HN 0.611 nan 8.240 nan 0.000 0.481 193 Y N 1.453 121.767 120.300 0.022 0.000 2.384 193 Y HA -0.007 4.543 4.550 0.001 0.000 0.289 193 Y C 1.930 177.802 175.900 -0.047 0.000 1.152 193 Y CA 0.652 58.766 58.100 0.023 0.000 1.258 193 Y CB -0.854 37.616 38.460 0.018 0.000 0.979 193 Y HN 0.255 nan 8.280 nan 0.000 0.549 194 E N -0.494 119.526 120.200 -0.301 0.000 2.204 194 E HA -0.148 4.202 4.350 0.001 0.000 0.194 194 E C 0.769 177.056 176.600 -0.522 0.000 0.989 194 E CA 1.520 57.666 56.400 -0.422 0.000 0.824 194 E CB -0.165 29.115 29.700 -0.700 0.000 0.756 194 E HN 0.696 nan 8.360 nan 0.000 0.477 195 Y N -1.098 119.183 120.300 -0.032 0.000 2.512 195 Y HA 0.327 4.878 4.550 0.001 0.000 0.268 195 Y C 0.603 176.526 175.900 0.038 0.000 1.102 195 Y CA -0.173 57.925 58.100 -0.003 0.000 1.261 195 Y CB 1.210 39.653 38.460 -0.029 0.000 1.250 195 Y HN -0.179 nan 8.280 nan 0.000 0.506 196 I N 0.089 120.778 120.570 0.199 0.000 2.499 196 I HA 0.301 4.472 4.170 0.001 0.000 0.288 196 I C 0.072 176.305 176.117 0.193 0.000 1.048 196 I CA -0.672 60.743 61.300 0.192 0.000 1.062 196 I CB 2.354 40.480 38.000 0.209 0.000 1.238 196 I HN -0.264 nan 8.210 nan 0.000 0.426 197 K N 3.422 123.918 120.400 0.159 0.000 2.353 197 K HA 0.284 4.605 4.320 0.001 0.000 0.195 197 K C -0.338 176.321 176.600 0.099 0.000 1.031 197 K CA 0.606 56.968 56.287 0.125 0.000 1.079 197 K CB 0.402 32.953 32.500 0.084 0.000 0.857 197 K HN 0.391 nan 8.250 nan 0.000 0.535 198 K N -0.432 120.030 120.400 0.103 0.000 2.375 198 K HA 0.373 4.694 4.320 0.001 0.000 0.249 198 K C -1.461 175.148 176.600 0.015 0.000 0.942 198 K CA -0.920 55.352 56.287 -0.025 0.000 0.806 198 K CB 2.031 34.451 32.500 -0.134 0.000 1.227 198 K HN -0.174 nan 8.250 nan 0.000 0.430 199 F N 2.488 122.238 119.950 -0.334 0.000 2.553 199 F HA 0.342 4.870 4.527 0.001 0.000 0.335 199 F C -1.474 174.050 175.800 -0.460 0.000 1.148 199 F CA -0.713 56.996 58.000 -0.485 0.000 0.963 199 F CB 0.763 39.422 39.000 -0.567 0.000 1.217 199 F HN 0.432 nan 8.300 nan 0.000 0.441 200 Y N 4.348 124.235 120.300 -0.688 0.000 2.486 200 Y HA 0.148 4.699 4.550 0.001 0.000 0.348 200 Y C 0.680 176.032 175.900 -0.914 0.000 1.000 200 Y CA -0.259 57.505 58.100 -0.559 0.000 1.253 200 Y CB 0.328 38.581 38.460 -0.345 0.000 1.140 200 Y HN 0.483 nan 8.280 nan 0.000 0.526 201 D N 2.406 122.503 120.400 -0.505 0.000 2.767 201 D HA -0.027 4.613 4.640 0.001 0.000 0.231 201 D C 1.258 177.441 176.300 -0.195 0.000 1.105 201 D CA 0.134 53.903 54.000 -0.385 0.000 1.024 201 D CB -0.040 40.727 40.800 -0.054 0.000 1.123 201 D HN 0.689 nan 8.370 nan 0.000 0.470 202 T N -1.560 112.850 114.554 -0.239 0.000 2.995 202 T HA -0.130 4.221 4.350 0.001 0.000 0.269 202 T C 0.788 175.436 174.700 -0.086 0.000 1.091 202 T CA 0.162 62.235 62.100 -0.045 0.000 1.128 202 T CB -0.374 68.515 68.868 0.035 0.000 0.891 202 T HN 0.463 nan 8.240 nan 0.000 0.492 203 E N 0.486 120.577 120.200 -0.180 0.000 2.269 203 E HA -0.277 4.074 4.350 0.001 0.000 0.223 203 E C 1.140 177.523 176.600 -0.361 0.000 1.244 203 E CA 0.064 56.340 56.400 -0.207 0.000 0.713 203 E CB -1.599 28.043 29.700 -0.097 0.000 1.178 203 E HN 0.769 nan 8.360 nan 0.000 0.370 204 A N -0.419 122.136 122.820 -0.441 0.000 1.968 204 A HA 0.074 4.394 4.320 0.001 0.000 0.217 204 A C 0.744 178.219 177.584 -0.181 0.000 1.169 204 A CA 1.596 53.296 52.037 -0.562 0.000 0.638 204 A CB -0.320 18.657 19.000 -0.038 0.000 0.812 204 A HN 0.594 nan 8.150 nan 0.000 0.446 205 W N -4.332 116.821 121.300 -0.244 0.000 2.937 205 W HA 0.603 5.263 4.660 0.000 0.000 0.360 205 W C -2.237 174.223 176.519 -0.099 0.000 1.215 205 W CA -1.103 56.145 57.345 -0.162 0.000 1.183 205 W CB 0.316 29.711 29.460 -0.109 0.000 1.458 205 W HN -0.150 nan 8.180 nan 0.000 0.574 206 L N 3.243 124.530 121.223 0.107 0.000 2.442 206 L HA 0.457 4.797 4.340 0.001 0.000 0.261 206 L C -2.227 174.765 176.870 0.203 0.000 1.000 206 L CA -1.629 53.212 54.840 0.001 0.000 0.882 206 L CB 1.277 43.259 42.059 -0.130 0.000 1.207 206 L HN 0.104 nan 8.230 nan 0.000 0.443 207 P HA 0.269 nan 4.420 nan 0.000 0.278 207 P C -0.960 176.526 177.300 0.310 0.000 1.238 207 P CA -0.517 62.808 63.100 0.376 0.000 0.794 207 P CB 1.237 33.212 31.700 0.459 0.000 0.955 208 K N 2.116 122.647 120.400 0.219 0.000 2.123 208 K HA 0.398 4.718 4.320 0.001 0.000 0.259 208 K C 0.107 176.787 176.600 0.135 0.000 0.960 208 K CA -0.785 55.573 56.287 0.119 0.000 0.872 208 K CB 0.940 33.430 32.500 -0.017 0.000 1.079 208 K HN 0.362 nan 8.250 nan 0.000 0.440 209 N N 0.505 119.190 118.700 -0.024 0.000 2.463 209 N HA 0.472 5.212 4.740 0.001 0.000 0.270 209 N C -1.056 174.385 175.510 -0.115 0.000 1.205 209 N CA -0.357 52.633 53.050 -0.101 0.000 0.974 209 N CB 1.463 39.692 38.487 -0.430 0.000 1.197 209 N HN 0.661 nan 8.380 nan 0.000 0.504 210 A N 0.162 122.919 122.820 -0.106 0.000 2.455 210 A HA 0.550 4.871 4.320 0.001 0.000 0.300 210 A C -1.089 176.347 177.584 -0.246 0.000 1.040 210 A CA -0.626 51.312 52.037 -0.164 0.000 0.697 210 A CB 1.017 19.996 19.000 -0.036 0.000 1.265 210 A HN 0.338 nan 8.150 nan 0.000 0.407 211 V N 3.622 123.264 119.914 -0.454 0.000 2.364 211 V HA 0.373 4.493 4.120 0.001 0.000 0.272 211 V C -0.137 175.831 176.094 -0.210 0.000 1.036 211 V CA -0.082 61.972 62.300 -0.410 0.000 0.880 211 V CB 0.704 32.062 31.823 -0.775 0.000 0.991 211 V HN 0.711 nan 8.190 nan 0.000 0.460 212 L N 5.476 126.628 121.223 -0.119 0.000 2.331 212 L HA 0.756 5.097 4.340 0.001 0.000 0.275 212 L C -0.588 176.251 176.870 -0.051 0.000 1.022 212 L CA -0.884 53.909 54.840 -0.078 0.000 0.812 212 L CB 1.984 43.986 42.059 -0.096 0.000 1.257 212 L HN 0.291 nan 8.230 nan 0.000 0.435 213 V N 1.282 121.169 119.914 -0.044 0.000 2.656 213 V HA 0.249 4.370 4.120 0.001 0.000 0.307 213 V C -0.096 175.945 176.094 -0.088 0.000 1.051 213 V CA -0.825 61.451 62.300 -0.041 0.000 0.893 213 V CB 2.008 33.881 31.823 0.082 0.000 0.999 213 V HN 0.764 nan 8.190 nan 0.000 0.426 214 N N 4.160 122.766 118.700 -0.156 0.000 2.452 214 N HA 0.075 4.816 4.740 0.001 0.000 0.266 214 N C 1.037 176.534 175.510 -0.021 0.000 1.209 214 N CA -0.211 52.767 53.050 -0.121 0.000 0.929 214 N CB 0.961 39.339 38.487 -0.182 0.000 1.063 214 N HN 0.576 nan 8.380 nan 0.000 0.472 215 K N 3.943 124.349 120.400 0.010 0.000 2.063 215 K HA -0.160 4.160 4.320 0.001 0.000 0.208 215 K C 1.456 178.150 176.600 0.157 0.000 1.048 215 K CA 1.336 57.678 56.287 0.091 0.000 0.928 215 K CB -0.011 32.518 32.500 0.048 0.000 0.713 215 K HN 0.603 nan 8.250 nan 0.000 0.442 216 K N 0.539 120.984 120.400 0.076 0.000 2.063 216 K HA -0.107 4.213 4.320 0.001 0.000 0.208 216 K C 2.257 178.916 176.600 0.099 0.000 1.048 216 K CA 1.279 57.610 56.287 0.074 0.000 0.928 216 K CB -0.168 32.349 32.500 0.027 0.000 0.713 216 K HN 0.136 nan 8.250 nan 0.000 0.442 217 A N 0.958 123.813 122.820 0.058 0.000 1.898 217 A HA -0.171 4.149 4.320 0.001 0.000 0.216 217 A C 1.974 179.774 177.584 0.360 0.000 1.181 217 A CA 1.104 53.187 52.037 0.075 0.000 0.620 217 A CB -0.640 18.176 19.000 -0.307 0.000 0.819 217 A HN 0.352 nan 8.150 nan 0.000 0.442 218 F N 1.293 121.373 119.950 0.217 0.000 2.102 218 F HA -0.178 4.350 4.527 0.001 0.000 0.298 218 F C 1.649 177.581 175.800 0.219 0.000 1.105 218 F CA 2.115 60.315 58.000 0.333 0.000 1.239 218 F CB -0.218 38.920 39.000 0.229 0.000 0.991 218 F HN 0.224 nan 8.300 nan 0.000 0.474 219 D N 0.355 120.882 120.400 0.212 0.000 2.218 219 D HA -0.118 4.522 4.640 0.001 0.000 0.204 219 D C 2.230 178.539 176.300 0.015 0.000 0.976 219 D CA 1.231 55.282 54.000 0.086 0.000 0.853 219 D CB -0.480 40.406 40.800 0.143 0.000 0.939 219 D HN 0.390 nan 8.370 nan 0.000 0.481 220 A N 0.019 122.876 122.820 0.061 0.000 2.119 220 A HA 0.036 4.357 4.320 0.001 0.000 0.217 220 A C 1.134 178.723 177.584 0.009 0.000 1.153 220 A CA 0.249 52.318 52.037 0.053 0.000 0.692 220 A CB -0.292 18.770 19.000 0.104 0.000 0.799 220 A HN 0.169 nan 8.150 nan 0.000 0.458 221 L N 0.805 121.999 121.223 -0.049 0.000 2.418 221 L HA 0.298 4.638 4.340 0.001 0.000 0.265 221 L C 0.074 176.857 176.870 -0.145 0.000 1.143 221 L CA -0.820 53.949 54.840 -0.118 0.000 0.809 221 L CB 0.515 42.441 42.059 -0.220 0.000 1.124 221 L HN 0.433 nan 8.230 nan 0.000 0.456 222 D N 0.522 120.851 120.400 -0.119 0.000 2.362 222 D HA 0.126 4.766 4.640 0.001 0.000 0.242 222 D C -2.082 174.145 176.300 -0.121 0.000 1.132 222 D CA -1.372 52.570 54.000 -0.097 0.000 0.907 222 D CB 0.527 41.285 40.800 -0.069 0.000 1.195 222 D HN 0.184 nan 8.370 nan 0.000 0.429 223 P HA -0.267 nan 4.420 nan 0.000 0.216 223 P C 1.208 178.474 177.300 -0.056 0.000 1.154 223 P CA 2.396 65.455 63.100 -0.068 0.000 0.865 223 P CB -0.045 31.637 31.700 -0.031 0.000 0.789 224 A N -1.339 121.450 122.820 -0.050 0.000 1.898 224 A HA -0.161 4.160 4.320 0.001 0.000 0.216 224 A C 2.225 179.777 177.584 -0.054 0.000 1.181 224 A CA 2.307 54.321 52.037 -0.039 0.000 0.620 224 A CB -1.770 17.208 19.000 -0.037 0.000 0.819 224 A HN 0.168 nan 8.150 nan 0.000 0.442 225 T N 0.145 114.645 114.554 -0.090 0.000 2.777 225 T HA -0.158 4.192 4.350 0.001 0.000 0.266 225 T C 2.042 176.668 174.700 -0.123 0.000 1.040 225 T CA 1.594 63.621 62.100 -0.122 0.000 1.141 225 T CB -0.280 68.491 68.868 -0.162 0.000 0.868 225 T HN 0.609 nan 8.240 nan 0.000 0.444 226 Q N 0.587 120.284 119.800 -0.172 0.000 2.077 226 Q HA -0.169 4.171 4.340 0.001 0.000 0.206 226 Q C 2.641 178.704 176.000 0.105 0.000 0.989 226 Q CA 1.177 56.879 55.803 -0.169 0.000 0.853 226 Q CB -0.167 28.346 28.738 -0.375 0.000 0.907 226 Q HN 0.405 nan 8.270 nan 0.000 0.418 227 Q N -0.176 119.661 119.800 0.062 0.000 2.167 227 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 227 Q C 2.044 178.093 176.000 0.083 0.000 0.970 227 Q CA 1.335 57.195 55.803 0.095 0.000 0.855 227 Q CB -0.377 28.396 28.738 0.059 0.000 0.911 227 Q HN 0.393 nan 8.270 nan 0.000 0.438 228 A N 0.854 123.696 122.820 0.036 0.000 1.877 228 A HA -0.171 4.149 4.320 0.001 0.000 0.216 228 A C 2.142 179.758 177.584 0.053 0.000 1.186 228 A CA 1.394 53.441 52.037 0.017 0.000 0.620 228 A CB -0.695 18.283 19.000 -0.037 0.000 0.822 228 A HN 0.336 nan 8.150 nan 0.000 0.443 229 L N -0.134 121.139 121.223 0.084 0.000 2.017 229 L HA -0.156 4.184 4.340 0.001 0.000 0.208 229 L C 2.265 179.314 176.870 0.299 0.000 1.073 229 L CA 2.336 57.291 54.840 0.192 0.000 0.745 229 L CB -0.514 41.698 42.059 0.255 0.000 0.894 229 L HN 0.343 nan 8.230 nan 0.000 0.432 230 K N -0.533 120.039 120.400 0.287 0.000 2.057 230 K HA -0.195 4.125 4.320 0.001 0.000 0.207 230 K C 2.083 178.800 176.600 0.196 0.000 1.049 230 K CA 1.823 58.259 56.287 0.249 0.000 0.931 230 K CB -0.135 32.498 32.500 0.221 0.000 0.714 230 K HN 0.355 nan 8.250 nan 0.000 0.440 231 K N 0.419 120.910 120.400 0.152 0.000 2.057 231 K HA -0.084 4.237 4.320 0.001 0.000 0.206 231 K C 2.196 178.870 176.600 0.125 0.000 1.050 231 K CA 1.194 57.548 56.287 0.112 0.000 0.935 231 K CB -0.130 32.414 32.500 0.073 0.000 0.715 231 K HN 0.105 nan 8.250 nan 0.000 0.439 232 A N 1.389 124.302 122.820 0.155 0.000 1.933 232 A HA -0.093 4.227 4.320 0.001 0.000 0.218 232 A C 2.422 180.212 177.584 0.344 0.000 1.175 232 A CA 1.889 54.046 52.037 0.200 0.000 0.628 232 A CB -1.232 17.830 19.000 0.103 0.000 0.814 232 A HN 0.423 nan 8.150 nan 0.000 0.444 233 G N -0.385 108.652 108.800 0.394 0.000 2.446 233 G HA2 -0.030 3.931 3.960 0.001 0.000 0.217 233 G HA3 -0.030 3.931 3.960 0.001 0.000 0.217 233 G C 1.785 176.711 174.900 0.043 0.000 1.168 233 G CA 1.568 46.819 45.100 0.253 0.000 0.771 233 G HN 0.806 nan 8.290 nan 0.000 0.551 234 A N 0.461 123.347 122.820 0.109 0.000 1.883 234 A HA -0.128 4.192 4.320 0.001 0.000 0.217 234 A C 2.353 179.954 177.584 0.027 0.000 1.186 234 A CA 2.056 54.142 52.037 0.082 0.000 0.624 234 A CB -0.529 18.526 19.000 0.091 0.000 0.822 234 A HN 0.473 nan 8.150 nan 0.000 0.444 235 Q N -0.679 119.135 119.800 0.023 0.000 2.096 235 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 235 Q C 2.421 178.385 176.000 -0.060 0.000 0.982 235 Q CA 1.474 57.279 55.803 0.003 0.000 0.850 235 Q CB -0.421 28.333 28.738 0.026 0.000 0.901 235 Q HN 0.698 nan 8.270 nan 0.000 0.422 236 A N 1.072 123.785 122.820 -0.179 0.000 1.902 236 A HA -0.254 4.066 4.320 0.001 0.000 0.217 236 A C 1.918 179.222 177.584 -0.468 0.000 1.181 236 A CA 1.593 53.356 52.037 -0.456 0.000 0.623 236 A CB -0.489 17.872 19.000 -1.066 0.000 0.818 236 A HN 0.415 nan 8.150 nan 0.000 0.443 237 E N -0.421 119.567 120.200 -0.354 0.000 2.051 237 E HA -0.255 4.095 4.350 0.001 0.000 0.192 237 E C 2.026 178.795 176.600 0.281 0.000 0.991 237 E CA 1.449 57.935 56.400 0.145 0.000 0.799 237 E CB -0.133 29.769 29.700 0.337 0.000 0.748 237 E HN 0.756 nan 8.360 nan 0.000 0.449 238 E N 0.507 120.781 120.200 0.123 0.000 2.031 238 E HA -0.252 4.098 4.350 0.001 0.000 0.193 238 E C 2.264 178.917 176.600 0.089 0.000 0.994 238 E CA 1.329 57.783 56.400 0.090 0.000 0.800 238 E CB -0.097 29.616 29.700 0.022 0.000 0.752 238 E HN 0.076 nan 8.360 nan 0.000 0.447 239 R N -0.383 120.137 120.500 0.033 0.000 2.096 239 R HA -0.097 4.243 4.340 0.001 0.000 0.235 239 R C 2.325 178.630 176.300 0.010 0.000 1.127 239 R CA 1.529 57.632 56.100 0.004 0.000 0.968 239 R CB -0.505 29.781 30.300 -0.023 0.000 0.861 239 R HN 0.306 nan 8.270 nan 0.000 0.440 240 G N -0.191 108.629 108.800 0.032 0.000 2.402 240 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 240 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 240 G C 0.859 175.737 174.900 -0.037 0.000 1.162 240 G CA 0.519 45.604 45.100 -0.024 0.000 0.777 240 G HN 0.398 nan 8.290 nan 0.000 0.539 241 W N 0.892 122.196 121.300 0.007 0.000 2.358 241 W HA 0.076 4.736 4.660 0.000 0.000 0.303 241 W C 2.680 179.136 176.519 -0.105 0.000 1.208 241 W CA 1.344 58.703 57.345 0.025 0.000 1.274 241 W CB -0.041 29.470 29.460 0.086 0.000 1.138 241 W HN 0.129 nan 8.180 nan 0.000 0.515 242 K N 0.052 120.517 120.400 0.108 0.000 2.009 242 K HA -0.232 4.089 4.320 0.001 0.000 0.210 242 K C 1.782 178.326 176.600 -0.093 0.000 1.049 242 K CA 1.728 58.000 56.287 -0.024 0.000 0.929 242 K CB -0.503 31.983 32.500 -0.022 0.000 0.714 242 K HN 0.031 nan 8.250 nan 0.000 0.440 243 L N 0.945 122.113 121.223 -0.093 0.000 2.141 243 L HA -0.066 4.274 4.340 0.001 0.000 0.209 243 L C 2.559 179.348 176.870 -0.135 0.000 1.094 243 L CA 1.394 56.159 54.840 -0.125 0.000 0.763 243 L CB -0.984 40.998 42.059 -0.129 0.000 0.908 243 L HN 0.220 nan 8.230 nan 0.000 0.437 244 S N -0.915 114.689 115.700 -0.161 0.000 2.356 244 S HA -0.270 4.201 4.470 0.001 0.000 0.223 244 S C 2.057 176.608 174.600 -0.082 0.000 1.032 244 S CA 1.695 59.827 58.200 -0.115 0.000 1.005 244 S CB -0.078 63.054 63.200 -0.114 0.000 0.867 244 S HN 0.577 nan 8.310 nan 0.000 0.449 245 Q N 0.197 119.752 119.800 -0.409 0.000 2.046 245 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 245 Q C 2.026 177.890 176.000 -0.226 0.000 0.975 245 Q CA 1.561 56.950 55.803 -0.689 0.000 0.836 245 Q CB -0.209 27.934 28.738 -0.991 0.000 0.896 245 Q HN 0.648 nan 8.270 nan 0.000 0.428 246 E N 0.302 120.398 120.200 -0.174 0.000 2.085 246 E HA -0.188 4.162 4.350 0.001 0.000 0.194 246 E C 1.862 178.425 176.600 -0.061 0.000 0.994 246 E CA 1.204 57.541 56.400 -0.104 0.000 0.801 246 E CB 0.090 29.722 29.700 -0.114 0.000 0.743 246 E HN 0.276 nan 8.360 nan 0.000 0.453 247 K N 0.540 120.907 120.400 -0.056 0.000 2.365 247 K HA -0.013 4.307 4.320 0.001 0.000 0.197 247 K C 1.828 178.507 176.600 0.132 0.000 1.042 247 K CA 0.113 56.365 56.287 -0.057 0.000 0.987 247 K CB -0.045 32.376 32.500 -0.131 0.000 0.779 247 K HN 0.137 nan 8.250 nan 0.000 0.484 248 N N 1.211 120.025 118.700 0.190 0.000 2.069 248 N HA -0.192 4.548 4.740 0.001 0.000 0.191 248 N C 1.693 177.318 175.510 0.191 0.000 1.031 248 N CA 1.885 55.094 53.050 0.266 0.000 0.852 248 N CB 0.089 38.742 38.487 0.276 0.000 1.018 248 N HN 0.138 nan 8.380 nan 0.000 0.423 249 S N -0.651 115.122 115.700 0.122 0.000 2.383 249 S HA -0.156 4.315 4.470 0.001 0.000 0.227 249 S C 1.746 176.369 174.600 0.038 0.000 1.026 249 S CA 0.687 58.931 58.200 0.072 0.000 0.981 249 S CB -1.093 62.136 63.200 0.050 0.000 0.818 249 S HN 0.615 nan 8.310 nan 0.000 0.472 250 W N 1.451 122.652 121.300 -0.165 0.000 2.358 250 W HA -0.111 4.550 4.660 0.001 0.000 0.303 250 W C 1.788 178.097 176.519 -0.350 0.000 1.208 250 W CA 1.377 58.546 57.345 -0.293 0.000 1.274 250 W CB -0.385 28.822 29.460 -0.421 0.000 1.138 250 W HN 0.270 nan 8.180 nan 0.000 0.515 251 Y N 0.553 120.882 120.300 0.049 0.000 2.200 251 Y HA -0.150 4.400 4.550 0.001 0.000 0.290 251 Y C 2.406 178.166 175.900 -0.233 0.000 1.137 251 Y CA 2.041 60.050 58.100 -0.153 0.000 1.163 251 Y CB -1.023 37.441 38.460 0.008 0.000 0.988 251 Y HN -0.145 nan 8.280 nan 0.000 0.518 252 K N -0.064 120.334 120.400 -0.003 0.000 2.032 252 K HA -0.179 4.141 4.320 0.001 0.000 0.209 252 K C 1.949 178.476 176.600 -0.122 0.000 1.048 252 K CA 1.684 57.935 56.287 -0.060 0.000 0.927 252 K CB -0.068 32.430 32.500 -0.002 0.000 0.712 252 K HN 0.178 nan 8.250 nan 0.000 0.441 253 E N 0.426 120.509 120.200 -0.196 0.000 2.150 253 E HA -0.192 4.158 4.350 0.001 0.000 0.193 253 E C 2.062 178.453 176.600 -0.347 0.000 0.985 253 E CA 1.062 57.315 56.400 -0.244 0.000 0.814 253 E CB 0.001 29.547 29.700 -0.258 0.000 0.752 253 E HN 0.247 nan 8.360 nan 0.000 0.466 254 Q N 0.620 120.087 119.800 -0.555 0.000 2.083 254 Q HA 0.000 4.341 4.340 0.001 0.000 0.198 254 Q C 2.272 178.139 176.000 -0.221 0.000 0.969 254 Q CA 0.747 56.201 55.803 -0.581 0.000 0.838 254 Q CB -0.187 27.815 28.738 -1.227 0.000 0.900 254 Q HN 0.222 nan 8.270 nan 0.000 0.436 255 L N -0.392 120.779 121.223 -0.086 0.000 2.042 255 L HA -0.228 4.113 4.340 0.001 0.000 0.210 255 L C 2.330 179.159 176.870 -0.069 0.000 1.076 255 L CA 1.191 56.047 54.840 0.026 0.000 0.749 255 L CB -0.708 41.405 42.059 0.090 0.000 0.893 255 L HN 0.298 nan 8.230 nan 0.000 0.432 256 A N 0.184 122.948 122.820 -0.093 0.000 1.877 256 A HA -0.287 4.034 4.320 0.001 0.000 0.216 256 A C 2.345 179.856 177.584 -0.121 0.000 1.186 256 A CA 2.085 54.068 52.037 -0.091 0.000 0.620 256 A CB -0.533 18.415 19.000 -0.087 0.000 0.822 256 A HN 0.348 nan 8.150 nan 0.000 0.443 257 K N -0.248 120.055 120.400 -0.162 0.000 2.127 257 K HA -0.184 4.137 4.320 0.001 0.000 0.208 257 K C 1.093 177.584 176.600 -0.181 0.000 1.047 257 K CA 1.787 57.975 56.287 -0.164 0.000 0.927 257 K CB -0.185 32.201 32.500 -0.191 0.000 0.716 257 K HN 0.454 nan 8.250 nan 0.000 0.450 258 N N -0.606 117.938 118.700 -0.260 0.000 2.322 258 N HA 0.034 4.775 4.740 0.001 0.000 0.194 258 N C 0.342 175.710 175.510 -0.238 0.000 1.126 258 N CA 0.971 53.775 53.050 -0.411 0.000 0.845 258 N CB 1.122 38.986 38.487 -1.038 0.000 0.976 258 N HN 0.497 nan 8.380 nan 0.000 0.475 259 G N 1.072 109.800 108.800 -0.121 0.000 2.141 259 G HA2 -0.259 3.702 3.960 0.001 0.000 0.231 259 G HA3 -0.259 3.702 3.960 0.001 0.000 0.231 259 G C 0.043 174.946 174.900 0.005 0.000 0.984 259 G CA -0.113 44.961 45.100 -0.044 0.000 0.660 259 G HN 0.313 nan 8.290 nan 0.000 0.525 260 M N 1.416 121.026 119.600 0.018 0.000 2.249 260 M HA 0.664 5.144 4.480 0.001 0.000 0.351 260 M C 0.697 177.005 176.300 0.013 0.000 1.180 260 M CA -0.030 55.307 55.300 0.062 0.000 1.127 260 M CB 0.991 33.671 32.600 0.133 0.000 1.546 260 M HN 0.611 nan 8.290 nan 0.000 0.461 261 A N 6.235 129.052 122.820 -0.005 0.000 2.354 261 A HA 0.465 4.785 4.320 0.001 0.000 0.281 261 A C -0.540 177.003 177.584 -0.068 0.000 1.174 261 A CA -0.625 51.380 52.037 -0.053 0.000 0.828 261 A CB -0.165 18.782 19.000 -0.088 0.000 1.099 261 A HN 0.715 nan 8.150 nan 0.000 0.516 262 I N 4.217 124.762 120.570 -0.043 0.000 2.312 262 I HA 0.287 4.457 4.170 0.001 0.000 0.291 262 I C -0.229 175.838 176.117 -0.083 0.000 1.031 262 I CA -0.129 61.163 61.300 -0.013 0.000 1.293 262 I CB 0.091 38.114 38.000 0.038 0.000 1.403 262 I HN 0.436 nan 8.210 nan 0.000 0.484 263 I N 5.259 125.719 120.570 -0.183 0.000 2.418 263 I HA 0.468 4.639 4.170 0.001 0.000 0.287 263 I C 0.571 176.628 176.117 -0.099 0.000 1.008 263 I CA -0.735 60.446 61.300 -0.198 0.000 1.104 263 I CB 1.894 39.633 38.000 -0.435 0.000 1.264 263 I HN 0.605 nan 8.210 nan 0.000 0.438 264 A N 8.566 131.372 122.820 -0.023 0.000 2.511 264 A HA 0.442 4.762 4.320 0.001 0.000 0.242 264 A C -2.176 175.448 177.584 0.067 0.000 1.069 264 A CA -0.828 51.220 52.037 0.018 0.000 0.763 264 A CB -0.516 18.499 19.000 0.026 0.000 1.001 264 A HN 0.490 nan 8.150 nan 0.000 0.498 265 P HA 0.187 nan 4.420 nan 0.000 0.275 265 P C 0.307 177.645 177.300 0.063 0.000 1.227 265 P CA -0.031 63.131 63.100 0.103 0.000 0.781 265 P CB 0.530 32.281 31.700 0.085 0.000 0.906 266 T N -0.803 113.779 114.554 0.047 0.000 2.855 266 T HA 0.190 4.540 4.350 0.001 0.000 0.314 266 T C 1.579 176.279 174.700 -0.001 0.000 1.077 266 T CA 0.080 62.192 62.100 0.020 0.000 1.095 266 T CB 0.287 69.159 68.868 0.006 0.000 0.987 266 T HN 0.434 nan 8.240 nan 0.000 0.546 267 A N 1.521 124.338 122.820 -0.005 0.000 1.978 267 A HA -0.083 4.237 4.320 0.001 0.000 0.220 267 A C 2.173 179.727 177.584 -0.050 0.000 1.170 267 A CA 1.792 53.817 52.037 -0.021 0.000 0.636 267 A CB -0.942 18.051 19.000 -0.012 0.000 0.810 267 A HN 0.957 nan 8.150 nan 0.000 0.448 268 E N -0.106 120.068 120.200 -0.043 0.000 2.077 268 E HA -0.139 4.211 4.350 0.001 0.000 0.193 268 E C 1.948 178.500 176.600 -0.081 0.000 0.989 268 E CA 1.116 57.482 56.400 -0.057 0.000 0.800 268 E CB -0.380 29.295 29.700 -0.041 0.000 0.746 268 E HN 0.638 nan 8.360 nan 0.000 0.452 269 L N 0.864 122.041 121.223 -0.076 0.000 2.017 269 L HA -0.221 4.119 4.340 0.001 0.000 0.208 269 L C 1.904 178.690 176.870 -0.141 0.000 1.073 269 L CA 1.588 56.371 54.840 -0.094 0.000 0.745 269 L CB -0.055 41.951 42.059 -0.088 0.000 0.894 269 L HN 0.053 nan 8.230 nan 0.000 0.432 270 K N -0.124 120.184 120.400 -0.154 0.000 2.057 270 K HA -0.156 4.164 4.320 0.001 0.000 0.207 270 K C 2.182 178.487 176.600 -0.492 0.000 1.049 270 K CA 1.753 57.825 56.287 -0.358 0.000 0.931 270 K CB -0.212 32.177 32.500 -0.185 0.000 0.714 270 K HN 0.542 nan 8.250 nan 0.000 0.440 271 S N 0.461 116.003 115.700 -0.264 0.000 2.368 271 S HA -0.100 4.370 4.470 0.001 0.000 0.224 271 S C 2.291 176.769 174.600 -0.204 0.000 1.029 271 S CA 1.073 59.143 58.200 -0.217 0.000 0.988 271 S CB -0.899 62.229 63.200 -0.121 0.000 0.838 271 S HN 0.406 nan 8.310 nan 0.000 0.462 272 G N 2.055 110.754 108.800 -0.169 0.000 2.418 272 G HA2 -0.052 3.908 3.960 0.001 0.000 0.217 272 G HA3 -0.052 3.908 3.960 0.001 0.000 0.217 272 G C 1.439 176.258 174.900 -0.135 0.000 1.158 272 G CA 0.889 45.914 45.100 -0.124 0.000 0.771 272 G HN 0.499 nan 8.290 nan 0.000 0.545 273 L N 0.385 121.492 121.223 -0.195 0.000 2.217 273 L HA -0.031 4.309 4.340 0.001 0.000 0.211 273 L C 3.116 179.885 176.870 -0.167 0.000 1.107 273 L CA 1.141 55.908 54.840 -0.121 0.000 0.783 273 L CB -0.549 41.514 42.059 0.007 0.000 0.919 273 L HN 0.166 nan 8.230 nan 0.000 0.442 274 T N -0.885 113.406 114.554 -0.437 0.000 2.746 274 T HA -0.217 4.133 4.350 0.001 0.000 0.267 274 T C 1.763 176.423 174.700 -0.067 0.000 1.039 274 T CA 1.459 63.414 62.100 -0.242 0.000 1.142 274 T CB -0.063 68.630 68.868 -0.293 0.000 0.866 274 T HN 0.201 nan 8.240 nan 0.000 0.444 275 E N 0.773 120.921 120.200 -0.087 0.000 2.085 275 E HA -0.102 4.248 4.350 0.001 0.000 0.194 275 E C 2.138 178.723 176.600 -0.024 0.000 0.994 275 E CA 0.857 57.229 56.400 -0.046 0.000 0.801 275 E CB -0.581 29.088 29.700 -0.053 0.000 0.743 275 E HN 0.254 nan 8.360 nan 0.000 0.453 276 V N 0.118 120.017 119.914 -0.025 0.000 2.287 276 V HA -0.252 3.869 4.120 0.001 0.000 0.248 276 V C 2.306 178.404 176.094 0.007 0.000 1.053 276 V CA 2.028 64.320 62.300 -0.014 0.000 1.027 276 V CB -1.246 30.570 31.823 -0.011 0.000 0.646 276 V HN 0.499 nan 8.190 nan 0.000 0.447 277 G N -0.392 108.440 108.800 0.053 0.000 2.440 277 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 277 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 277 G C 1.669 176.594 174.900 0.042 0.000 1.154 277 G CA 0.916 46.059 45.100 0.073 0.000 0.767 277 G HN 0.458 nan 8.290 nan 0.000 0.552 278 K N -0.016 120.408 120.400 0.040 0.000 2.057 278 K HA -0.054 4.266 4.320 0.001 0.000 0.206 278 K C 2.561 179.178 176.600 0.028 0.000 1.050 278 K CA 0.810 57.119 56.287 0.036 0.000 0.935 278 K CB -0.199 32.318 32.500 0.028 0.000 0.715 278 K HN 0.242 nan 8.250 nan 0.000 0.439 279 R N 1.294 121.802 120.500 0.013 0.000 2.083 279 R HA -0.113 4.227 4.340 0.001 0.000 0.237 279 R C 2.160 178.469 176.300 0.015 0.000 1.137 279 R CA 1.616 57.720 56.100 0.007 0.000 0.951 279 R CB -0.225 30.069 30.300 -0.010 0.000 0.851 279 R HN 0.159 nan 8.270 nan 0.000 0.434 280 M N 0.531 120.134 119.600 0.005 0.000 2.213 280 M HA -0.156 4.325 4.480 0.001 0.000 0.263 280 M C 2.261 178.598 176.300 0.062 0.000 1.062 280 M CA 1.008 56.313 55.300 0.007 0.000 1.105 280 M CB -0.220 32.351 32.600 -0.048 0.000 1.385 280 M HN 0.205 nan 8.290 nan 0.000 0.417 281 L N 0.570 121.827 121.223 0.057 0.000 2.072 281 L HA -0.149 4.192 4.340 0.001 0.000 0.205 281 L C 1.747 178.723 176.870 0.176 0.000 1.079 281 L CA 2.090 56.999 54.840 0.115 0.000 0.752 281 L CB -0.733 41.366 42.059 0.067 0.000 0.906 281 L HN 0.201 nan 8.230 nan 0.000 0.436 282 D N -0.605 119.857 120.400 0.102 0.000 2.092 282 D HA -0.242 4.399 4.640 0.001 0.000 0.193 282 D C 1.698 178.043 176.300 0.076 0.000 0.994 282 D CA 1.723 55.770 54.000 0.078 0.000 0.828 282 D CB -0.023 40.803 40.800 0.043 0.000 0.963 282 D HN 0.402 nan 8.370 nan 0.000 0.450 283 D N -0.766 119.677 120.400 0.073 0.000 2.123 283 D HA -0.165 4.476 4.640 0.001 0.000 0.196 283 D C 1.664 178.013 176.300 0.082 0.000 0.992 283 D CA 0.720 54.753 54.000 0.055 0.000 0.833 283 D CB -0.626 40.202 40.800 0.047 0.000 0.954 283 D HN 0.453 nan 8.370 nan 0.000 0.455 284 W N 0.966 122.241 121.300 -0.041 0.000 2.379 284 W HA -0.147 4.513 4.660 0.000 0.000 0.307 284 W C 1.894 178.388 176.519 -0.043 0.000 1.200 284 W CA 0.668 57.986 57.345 -0.045 0.000 1.297 284 W CB -0.339 29.088 29.460 -0.053 0.000 1.140 284 W HN -0.120 nan 8.180 nan 0.000 0.507 285 L N 1.360 122.633 121.223 0.083 0.000 2.042 285 L HA -0.231 4.109 4.340 0.001 0.000 0.210 285 L C 2.286 179.043 176.870 -0.188 0.000 1.076 285 L CA 1.958 56.738 54.840 -0.099 0.000 0.749 285 L CB -1.579 40.516 42.059 0.061 0.000 0.893 285 L HN 0.052 nan 8.230 nan 0.000 0.432 286 K N -0.633 119.703 120.400 -0.107 0.000 2.057 286 K HA -0.178 4.142 4.320 0.001 0.000 0.207 286 K C 2.034 178.543 176.600 -0.152 0.000 1.049 286 K CA 1.328 57.553 56.287 -0.104 0.000 0.931 286 K CB -0.080 32.388 32.500 -0.054 0.000 0.714 286 K HN 0.314 nan 8.250 nan 0.000 0.440 287 K N 0.163 120.447 120.400 -0.194 0.000 2.097 287 K HA -0.071 4.249 4.320 0.001 0.000 0.205 287 K C 2.077 178.491 176.600 -0.311 0.000 1.050 287 K CA 1.280 57.438 56.287 -0.215 0.000 0.938 287 K CB -0.015 32.364 32.500 -0.201 0.000 0.718 287 K HN 0.104 nan 8.250 nan 0.000 0.442 288 A N 1.013 123.521 122.820 -0.520 0.000 2.081 288 A HA 0.244 4.564 4.320 0.001 0.000 0.214 288 A C 1.238 178.586 177.584 -0.393 0.000 1.158 288 A CA 0.928 52.593 52.037 -0.619 0.000 0.724 288 A CB -0.461 17.774 19.000 -1.275 0.000 0.826 288 A HN 0.391 nan 8.150 nan 0.000 0.463 289 G N -1.022 107.596 108.800 -0.302 0.000 2.552 289 G HA2 -0.025 3.935 3.960 0.001 0.000 0.265 289 G HA3 -0.025 3.935 3.960 0.001 0.000 0.265 289 G C 1.292 176.088 174.900 -0.173 0.000 1.234 289 G CA 1.054 46.043 45.100 -0.185 0.000 0.944 289 G HN 1.443 nan 8.290 nan 0.000 0.568 290 A N -1.173 121.581 122.820 -0.109 0.000 1.940 290 A HA -0.021 4.299 4.320 0.001 0.000 0.219 290 A C 2.033 179.554 177.584 -0.105 0.000 1.176 290 A CA 2.716 54.708 52.037 -0.075 0.000 0.631 290 A CB -0.614 18.370 19.000 -0.026 0.000 0.814 290 A HN 0.706 nan 8.150 nan 0.000 0.446 291 D N -0.351 119.962 120.400 -0.145 0.000 2.144 291 D HA -0.059 4.582 4.640 0.001 0.000 0.199 291 D C 2.079 178.108 176.300 -0.450 0.000 0.984 291 D CA 1.384 55.220 54.000 -0.273 0.000 0.834 291 D CB -0.710 39.974 40.800 -0.194 0.000 0.955 291 D HN 0.431 nan 8.370 nan 0.000 0.465 292 G N 0.412 108.960 108.800 -0.421 0.000 2.421 292 G HA2 -0.316 3.644 3.960 0.001 0.000 0.216 292 G HA3 -0.316 3.644 3.960 0.001 0.000 0.216 292 G C 1.654 176.504 174.900 -0.082 0.000 1.171 292 G CA 0.719 45.539 45.100 -0.467 0.000 0.775 292 G HN 0.183 nan 8.290 nan 0.000 0.543 293 Q N 0.756 120.500 119.800 -0.094 0.000 2.096 293 Q HA 0.025 4.366 4.340 0.001 0.000 0.204 293 Q C 2.731 178.730 176.000 -0.001 0.000 0.982 293 Q CA 1.991 57.790 55.803 -0.007 0.000 0.850 293 Q CB -0.747 27.981 28.738 -0.016 0.000 0.901 293 Q HN 0.396 nan 8.270 nan 0.000 0.422 294 A N -0.265 122.519 122.820 -0.060 0.000 1.902 294 A HA -0.195 4.125 4.320 0.001 0.000 0.217 294 A C 2.139 179.705 177.584 -0.029 0.000 1.181 294 A CA 1.769 53.797 52.037 -0.015 0.000 0.623 294 A CB -0.552 18.480 19.000 0.054 0.000 0.818 294 A HN 0.484 nan 8.150 nan 0.000 0.443 295 M N -1.516 117.973 119.600 -0.186 0.000 2.086 295 M HA -0.111 4.369 4.480 0.001 0.000 0.261 295 M C 2.156 178.514 176.300 0.096 0.000 1.067 295 M CA 1.514 56.769 55.300 -0.074 0.000 1.116 295 M CB -0.362 32.182 32.600 -0.094 0.000 1.348 295 M HN 0.418 nan 8.290 nan 0.000 0.407 296 I N 0.782 121.435 120.570 0.138 0.000 2.315 296 I HA -0.271 3.899 4.170 0.001 0.000 0.248 296 I C 1.707 177.929 176.117 0.175 0.000 1.117 296 I CA 1.682 63.096 61.300 0.191 0.000 1.404 296 I CB -0.420 37.705 38.000 0.207 0.000 1.071 296 I HN 0.212 nan 8.210 nan 0.000 0.419 297 D N 0.512 120.981 120.400 0.116 0.000 2.097 297 D HA -0.153 4.487 4.640 0.001 0.000 0.195 297 D C 2.279 178.633 176.300 0.091 0.000 0.989 297 D CA 1.584 55.636 54.000 0.087 0.000 0.827 297 D CB -0.418 40.422 40.800 0.067 0.000 0.966 297 D HN 0.394 nan 8.370 nan 0.000 0.456 298 A N 0.134 123.024 122.820 0.116 0.000 1.933 298 A HA -0.223 4.097 4.320 0.001 0.000 0.218 298 A C 2.182 179.848 177.584 0.137 0.000 1.175 298 A CA 1.302 53.411 52.037 0.119 0.000 0.628 298 A CB -0.987 18.101 19.000 0.147 0.000 0.814 298 A HN 0.349 nan 8.150 nan 0.000 0.444 299 Y N 0.602 120.925 120.300 0.039 0.000 2.200 299 Y HA -0.124 4.427 4.550 0.001 0.000 0.290 299 Y C 2.277 178.199 175.900 0.037 0.000 1.137 299 Y CA 1.834 59.954 58.100 0.034 0.000 1.163 299 Y CB -0.327 38.148 38.460 0.026 0.000 0.988 299 Y HN 0.261 nan 8.280 nan 0.000 0.518 300 R N 0.062 120.490 120.500 -0.120 0.000 2.235 300 R HA -0.036 4.304 4.340 0.001 0.000 0.213 300 R C 1.892 178.114 176.300 -0.130 0.000 1.059 300 R CA 0.956 56.931 56.100 -0.208 0.000 0.997 300 R CB -0.059 30.207 30.300 -0.056 0.000 0.884 300 R HN 0.305 nan 8.270 nan 0.000 0.462 301 K N 0.124 120.487 120.400 -0.063 0.000 2.418 301 K HA 0.005 4.325 4.320 0.001 0.000 0.195 301 K C 0.673 177.250 176.600 -0.038 0.000 1.035 301 K CA 0.436 56.705 56.287 -0.031 0.000 1.003 301 K CB 0.331 32.834 32.500 0.006 0.000 0.793 301 K HN 0.208 nan 8.250 nan 0.000 0.494 302 Q N 0.000 119.763 119.800 -0.062 0.000 2.315 302 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 302 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 302 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481