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 1yhc_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.971 174.900 0.118 0.000 0.946 2 G CA 0.000 45.222 45.100 0.203 0.000 0.502 3 L N 0.897 122.166 121.223 0.075 0.000 2.395 3 L HA 0.364 4.704 4.340 -0.000 0.000 0.269 3 L C 0.912 177.792 176.870 0.018 0.000 1.133 3 L CA -0.723 54.140 54.840 0.038 0.000 0.812 3 L CB 0.997 43.076 42.059 0.034 0.000 1.125 3 L HN 0.537 nan 8.230 nan 0.000 0.452 4 E N 2.324 122.522 120.200 -0.004 0.000 2.418 4 E HA 0.141 4.491 4.350 -0.000 0.000 0.261 4 E C -0.824 175.780 176.600 0.007 0.000 1.070 4 E CA 0.235 56.628 56.400 -0.012 0.000 0.931 4 E CB 0.716 30.404 29.700 -0.020 0.000 0.954 4 E HN 0.422 nan 8.360 nan 0.000 0.439 5 K N 0.437 120.844 120.400 0.013 0.000 2.512 5 K HA 0.492 4.812 4.320 -0.000 0.000 0.263 5 K C -0.462 176.145 176.600 0.012 0.000 0.966 5 K CA -0.645 55.651 56.287 0.017 0.000 0.851 5 K CB 2.364 34.881 32.500 0.028 0.000 1.395 5 K HN 0.391 nan 8.250 nan 0.000 0.440 6 T N -0.671 113.887 114.554 0.007 0.000 2.654 6 T HA 0.545 4.895 4.350 -0.000 0.000 0.289 6 T C -1.426 173.275 174.700 0.001 0.000 1.062 6 T CA -0.659 61.442 62.100 0.002 0.000 1.041 6 T CB 1.330 70.197 68.868 -0.003 0.000 1.417 6 T HN 0.394 nan 8.240 nan 0.000 0.510 7 V N 1.475 121.388 119.914 -0.003 0.000 2.612 7 V HA 0.615 4.735 4.120 -0.000 0.000 0.301 7 V C 1.168 177.256 176.094 -0.010 0.000 1.046 7 V CA -0.545 61.750 62.300 -0.007 0.000 0.946 7 V CB 1.266 33.082 31.823 -0.012 0.000 1.003 7 V HN 0.934 nan 8.190 nan 0.000 0.459 8 K N 1.564 121.956 120.400 -0.013 0.000 2.148 8 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 8 K C 0.503 177.093 176.600 -0.016 0.000 1.050 8 K CA 1.732 58.011 56.287 -0.013 0.000 0.942 8 K CB 0.140 32.631 32.500 -0.015 0.000 0.724 8 K HN 0.998 nan 8.250 nan 0.000 0.446 9 E N 0.439 120.622 120.200 -0.028 0.000 2.412 9 E HA 0.157 4.507 4.350 -0.000 0.000 0.279 9 E C -1.498 175.058 176.600 -0.073 0.000 0.984 9 E CA -1.214 55.163 56.400 -0.038 0.000 0.788 9 E CB 0.958 30.634 29.700 -0.040 0.000 1.277 9 E HN -0.048 nan 8.360 nan 0.000 0.455 10 K N 1.895 122.227 120.400 -0.112 0.000 2.485 10 K HA 0.217 4.537 4.320 -0.000 0.000 0.277 10 K C -0.670 175.805 176.600 -0.209 0.000 0.990 10 K CA -0.053 56.092 56.287 -0.236 0.000 0.994 10 K CB 0.382 32.614 32.500 -0.446 0.000 0.906 10 K HN 0.438 nan 8.250 nan 0.000 0.488 11 L N 2.046 123.138 121.223 -0.218 0.000 2.362 11 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 11 L C -0.666 175.974 176.870 -0.383 0.000 0.998 11 L CA -0.852 53.823 54.840 -0.275 0.000 0.820 11 L CB 2.283 44.254 42.059 -0.148 0.000 1.270 11 L HN 0.742 nan 8.230 nan 0.000 0.415 12 S N 1.879 117.243 115.700 -0.560 0.000 2.532 12 S HA 0.839 5.309 4.470 -0.000 0.000 0.301 12 S C -1.018 173.111 174.600 -0.784 0.000 1.083 12 S CA -0.469 57.463 58.200 -0.448 0.000 1.025 12 S CB 1.480 64.554 63.200 -0.211 0.000 1.056 12 S HN 0.305 nan 8.310 nan 0.000 0.494 13 F N 0.972 120.976 119.950 0.090 0.000 2.608 13 F HA 0.517 5.045 4.527 0.000 0.000 0.309 13 F C -0.068 175.782 175.800 0.084 0.000 1.103 13 F CA -0.750 57.328 58.000 0.131 0.000 0.954 13 F CB 1.894 41.076 39.000 0.302 0.000 1.267 13 F HN 0.654 nan 8.300 nan 0.000 0.444 14 E N 0.990 121.324 120.200 0.223 0.000 2.413 14 E HA 0.893 5.243 4.350 -0.000 0.000 0.277 14 E C -0.762 175.875 176.600 0.063 0.000 0.958 14 E CA -1.244 55.201 56.400 0.075 0.000 0.779 14 E CB 2.807 32.561 29.700 0.091 0.000 1.278 14 E HN 0.906 nan 8.360 nan 0.000 0.456 15 G N 0.040 108.810 108.800 -0.051 0.000 2.367 15 G HA2 0.300 4.260 3.960 -0.000 0.000 0.272 15 G HA3 0.300 4.260 3.960 -0.000 0.000 0.272 15 G C -1.648 173.227 174.900 -0.041 0.000 1.271 15 G CA -0.201 44.909 45.100 0.017 0.000 0.893 15 G HN 0.693 nan 8.290 nan 0.000 0.485 16 V N 0.392 120.308 119.914 0.004 0.000 2.716 16 V HA 0.772 4.892 4.120 -0.000 0.000 0.304 16 V C 0.973 177.049 176.094 -0.029 0.000 1.053 16 V CA 0.441 62.740 62.300 -0.002 0.000 0.984 16 V CB 1.426 33.260 31.823 0.019 0.000 1.021 16 V HN 1.672 nan 8.190 nan 0.000 0.467 17 G N 4.069 112.849 108.800 -0.033 0.000 2.353 17 G HA2 0.352 4.312 3.960 -0.000 0.000 0.284 17 G HA3 0.352 4.312 3.960 -0.000 0.000 0.284 17 G C 0.627 175.488 174.900 -0.064 0.000 1.172 17 G CA -0.262 44.811 45.100 -0.044 0.000 0.854 17 G HN 0.926 nan 8.290 nan 0.000 0.485 18 I N 1.223 121.716 120.570 -0.129 0.000 2.361 18 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 18 I C 1.872 177.860 176.117 -0.214 0.000 1.133 18 I CA 1.032 62.207 61.300 -0.209 0.000 1.413 18 I CB 0.200 38.003 38.000 -0.329 0.000 1.073 18 I HN 0.557 nan 8.210 nan 0.000 0.424 19 H N -0.576 118.463 119.070 -0.052 0.000 2.418 19 H HA 0.020 4.576 4.556 -0.000 0.000 0.300 19 H C 2.349 177.641 175.328 -0.060 0.000 1.041 19 H CA 1.886 57.897 56.048 -0.061 0.000 1.364 19 H CB -0.450 29.277 29.762 -0.059 0.000 1.439 19 H HN 0.403 nan 8.280 nan 0.000 0.540 20 T N -2.517 112.079 114.554 0.069 0.000 3.014 20 T HA 0.114 4.464 4.350 -0.000 0.000 0.263 20 T C 1.850 176.556 174.700 0.009 0.000 1.078 20 T CA 1.072 63.185 62.100 0.021 0.000 1.135 20 T CB -0.249 68.622 68.868 0.005 0.000 0.895 20 T HN 0.484 nan 8.240 nan 0.000 0.480 21 G N 1.396 110.199 108.800 0.004 0.000 2.155 21 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 21 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 21 G C -0.240 174.672 174.900 0.021 0.000 0.983 21 G CA 0.348 45.450 45.100 0.003 0.000 0.676 21 G HN 0.707 nan 8.290 nan 0.000 0.528 22 E N -1.010 119.205 120.200 0.025 0.000 2.227 22 E HA 0.532 4.882 4.350 -0.000 0.000 0.268 22 E C -0.186 176.459 176.600 0.076 0.000 0.990 22 E CA -1.185 55.249 56.400 0.056 0.000 0.856 22 E CB 1.246 30.973 29.700 0.044 0.000 1.159 22 E HN 0.308 nan 8.360 nan 0.000 0.401 23 Y N 1.887 122.193 120.300 0.010 0.000 2.511 23 Y HA 0.149 4.699 4.550 -0.000 0.000 0.332 23 Y C -0.314 175.603 175.900 0.029 0.000 1.177 23 Y CA 0.184 58.296 58.100 0.021 0.000 1.422 23 Y CB 0.547 39.019 38.460 0.019 0.000 1.271 23 Y HN 0.498 nan 8.280 nan 0.000 0.550 24 S N 5.632 120.857 115.700 -0.792 0.000 2.607 24 S HA 0.650 5.120 4.470 -0.000 0.000 0.273 24 S C -1.518 172.692 174.600 -0.649 0.000 1.148 24 S CA -1.242 56.620 58.200 -0.563 0.000 0.833 24 S CB 2.243 65.321 63.200 -0.203 0.000 1.130 24 S HN 0.833 nan 8.310 nan 0.000 0.470 25 K N 0.774 120.994 120.400 -0.299 0.000 2.532 25 K HA 0.694 5.014 4.320 -0.000 0.000 0.265 25 K C -1.992 174.635 176.600 0.045 0.000 0.948 25 K CA -0.889 55.334 56.287 -0.106 0.000 0.842 25 K CB 1.596 34.072 32.500 -0.039 0.000 1.392 25 K HN 0.784 nan 8.250 nan 0.000 0.436 26 L N 3.788 125.091 121.223 0.135 0.000 2.362 26 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 26 L C -1.022 175.936 176.870 0.146 0.000 1.002 26 L CA -1.201 53.743 54.840 0.174 0.000 0.818 26 L CB 1.878 44.085 42.059 0.246 0.000 1.298 26 L HN 0.546 nan 8.230 nan 0.000 0.420 27 I N 3.419 124.050 120.570 0.102 0.000 2.468 27 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 27 I C -0.356 175.737 176.117 -0.042 0.000 1.038 27 I CA 0.041 61.335 61.300 -0.010 0.000 1.083 27 I CB 1.697 39.692 38.000 -0.008 0.000 1.223 27 I HN 0.335 nan 8.210 nan 0.000 0.443 28 I N 5.554 126.073 120.570 -0.086 0.000 2.312 28 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 28 I C -0.032 175.974 176.117 -0.185 0.000 1.031 28 I CA -0.315 60.943 61.300 -0.070 0.000 1.293 28 I CB 0.182 38.184 38.000 0.003 0.000 1.403 28 I HN 0.458 nan 8.210 nan 0.000 0.484 29 H N 6.731 125.785 119.070 -0.028 0.000 2.472 29 H HA 0.382 4.938 4.556 -0.000 0.000 0.338 29 H C -2.326 172.980 175.328 -0.037 0.000 1.133 29 H CA -1.882 54.146 56.048 -0.034 0.000 1.216 29 H CB 1.981 31.717 29.762 -0.044 0.000 1.497 29 H HN 0.243 nan 8.280 nan 0.000 0.500 30 P HA 0.073 nan 4.420 nan 0.000 0.272 30 P C -0.235 177.080 177.300 0.026 0.000 1.223 30 P CA 0.046 63.167 63.100 0.036 0.000 0.784 30 P CB 1.078 32.793 31.700 0.025 0.000 0.923 31 E N 0.839 121.039 120.200 0.000 0.000 2.408 31 E HA 0.215 4.565 4.350 -0.000 0.000 0.275 31 E C -0.462 176.125 176.600 -0.022 0.000 0.935 31 E CA -0.861 55.529 56.400 -0.017 0.000 0.775 31 E CB 1.887 31.570 29.700 -0.029 0.000 1.277 31 E HN 0.426 nan 8.360 nan 0.000 0.455 32 K N 0.425 120.808 120.400 -0.029 0.000 2.120 32 K HA 0.320 4.640 4.320 -0.000 0.000 0.245 32 K C -0.260 176.323 176.600 -0.029 0.000 1.024 32 K CA -0.508 55.764 56.287 -0.026 0.000 0.906 32 K CB 0.494 32.977 32.500 -0.028 0.000 1.051 32 K HN 0.126 nan 8.250 nan 0.000 0.491 33 E N -0.239 119.947 120.200 -0.024 0.000 2.467 33 E HA 0.077 4.426 4.350 -0.000 0.000 0.264 33 E C 0.916 177.498 176.600 -0.031 0.000 1.020 33 E CA 1.702 58.087 56.400 -0.024 0.000 0.945 33 E CB 0.069 29.758 29.700 -0.018 0.000 0.942 33 E HN 0.848 nan 8.360 nan 0.000 0.449 34 G N 1.903 110.683 108.800 -0.033 0.000 2.184 34 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 34 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 34 G C 1.155 176.025 174.900 -0.050 0.000 0.975 34 G CA 0.742 45.819 45.100 -0.037 0.000 0.642 34 G HN 0.541 nan 8.290 nan 0.000 0.536 35 T N 0.187 114.707 114.554 -0.057 0.000 2.809 35 T HA 0.410 4.760 4.350 -0.000 0.000 0.260 35 T C 1.907 176.555 174.700 -0.087 0.000 1.039 35 T CA 2.043 64.098 62.100 -0.074 0.000 1.141 35 T CB -0.359 68.466 68.868 -0.071 0.000 0.869 35 T HN 2.229 nan 8.240 nan 0.000 0.437 36 G N 1.178 109.927 108.800 -0.085 0.000 2.728 36 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.294 36 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.294 36 G C -0.909 173.903 174.900 -0.147 0.000 1.342 36 G CA -0.839 44.192 45.100 -0.115 0.000 0.866 36 G HN 0.309 nan 8.290 nan 0.000 0.534 37 I N 1.629 122.067 120.570 -0.220 0.000 2.331 37 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 37 I C 0.894 176.848 176.117 -0.272 0.000 0.998 37 I CA -0.150 60.983 61.300 -0.277 0.000 1.267 37 I CB 0.913 38.674 38.000 -0.399 0.000 1.386 37 I HN 0.860 nan 8.210 nan 0.000 0.476 38 R N 4.594 124.934 120.500 -0.266 0.000 2.668 38 R HA 0.665 5.005 4.340 -0.000 0.000 0.272 38 R C -1.849 174.326 176.300 -0.209 0.000 1.019 38 R CA -0.726 55.274 56.100 -0.166 0.000 0.894 38 R CB 1.497 31.792 30.300 -0.010 0.000 1.228 38 R HN 0.113 nan 8.270 nan 0.000 0.460 39 F N 1.257 121.199 119.950 -0.014 0.000 2.403 39 F HA 0.569 5.096 4.527 -0.000 0.000 0.326 39 F C -0.298 175.530 175.800 0.047 0.000 1.081 39 F CA -0.761 57.244 58.000 0.008 0.000 1.041 39 F CB 1.472 40.443 39.000 -0.048 0.000 1.234 39 F HN 0.452 nan 8.300 nan 0.000 0.503 40 F N 2.799 122.777 119.950 0.047 0.000 2.539 40 F HA 0.529 5.056 4.527 -0.000 0.000 0.318 40 F C -1.009 174.736 175.800 -0.092 0.000 1.135 40 F CA -0.736 57.154 58.000 -0.183 0.000 0.915 40 F CB 1.193 39.979 39.000 -0.356 0.000 1.176 40 F HN 0.379 nan 8.300 nan 0.000 0.440 41 K N 5.201 125.121 120.400 -0.800 0.000 2.553 41 K HA 0.283 4.603 4.320 -0.000 0.000 0.250 41 K C -0.658 175.527 176.600 -0.691 0.000 0.953 41 K CA -0.573 55.381 56.287 -0.554 0.000 0.800 41 K CB 1.088 33.438 32.500 -0.249 0.000 1.243 41 K HN 0.771 nan 8.250 nan 0.000 0.435 42 N N 2.671 121.067 118.700 -0.506 0.000 2.707 42 N HA -0.234 4.505 4.740 -0.000 0.000 0.253 42 N C 0.516 175.786 175.510 -0.401 0.000 0.998 42 N CA 1.711 54.561 53.050 -0.334 0.000 0.751 42 N CB -1.095 37.273 38.487 -0.198 0.000 0.920 42 N HN 1.114 nan 8.380 nan 0.000 0.539 43 G N -3.018 105.363 108.800 -0.699 0.000 2.179 43 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 43 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 43 G C -0.009 174.694 174.900 -0.328 0.000 0.977 43 G CA 0.361 45.273 45.100 -0.313 0.000 0.641 43 G HN 0.473 nan 8.290 nan 0.000 0.533 44 V N 0.708 120.261 119.914 -0.601 0.000 2.459 44 V HA 0.620 4.740 4.120 -0.000 0.000 0.295 44 V C -0.215 175.727 176.094 -0.252 0.000 1.029 44 V CA -1.143 61.011 62.300 -0.243 0.000 0.874 44 V CB 1.466 33.200 31.823 -0.149 0.000 0.985 44 V HN 0.218 nan 8.190 nan 0.000 0.438 45 Y N 4.569 124.938 120.300 0.115 0.000 2.327 45 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 45 Y C 0.324 176.235 175.900 0.018 0.000 1.035 45 Y CA -0.360 57.819 58.100 0.132 0.000 1.165 45 Y CB 1.185 39.725 38.460 0.132 0.000 1.181 45 Y HN 0.432 nan 8.280 nan 0.000 0.494 46 I N 6.691 127.299 120.570 0.064 0.000 2.390 46 I HA 0.309 4.479 4.170 -0.000 0.000 0.283 46 I C -2.564 173.392 176.117 -0.269 0.000 1.016 46 I CA -2.361 58.820 61.300 -0.199 0.000 1.151 46 I CB 1.498 39.457 38.000 -0.069 0.000 1.293 46 I HN 0.338 nan 8.210 nan 0.000 0.458 47 P HA 0.034 nan 4.420 nan 0.000 0.268 47 P C -0.128 177.032 177.300 -0.233 0.000 1.205 47 P CA -0.264 62.568 63.100 -0.447 0.000 0.771 47 P CB 0.778 32.140 31.700 -0.562 0.000 0.858 48 A N 4.554 127.322 122.820 -0.087 0.000 3.077 48 A HA 0.157 4.477 4.320 -0.000 0.000 0.255 48 A C 0.310 177.866 177.584 -0.048 0.000 1.728 48 A CA 0.117 52.163 52.037 0.015 0.000 1.383 48 A CB -0.889 18.071 19.000 -0.067 0.000 1.097 48 A HN 0.436 nan 8.150 nan 0.000 0.634 49 R N -0.877 119.651 120.500 0.046 0.000 2.807 49 R HA 0.389 4.729 4.340 -0.000 0.000 0.276 49 R C 0.833 177.160 176.300 0.044 0.000 0.979 49 R CA -0.559 55.559 56.100 0.030 0.000 0.928 49 R CB 0.878 31.190 30.300 0.021 0.000 1.191 49 R HN 0.749 nan 8.270 nan 0.000 0.471 50 H N 0.042 119.129 119.070 0.029 0.000 2.457 50 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 50 H C 0.634 175.927 175.328 -0.058 0.000 1.092 50 H CA 1.676 57.718 56.048 -0.011 0.000 1.309 50 H CB 0.075 29.812 29.762 -0.041 0.000 1.382 50 H HN 0.612 nan 8.280 nan 0.000 0.535 51 E N 0.140 119.984 120.200 -0.593 0.000 2.333 51 E HA -0.060 4.290 4.350 -0.000 0.000 0.198 51 E C 0.495 176.720 176.600 -0.624 0.000 1.007 51 E CA 0.941 56.997 56.400 -0.573 0.000 0.845 51 E CB -0.178 29.021 29.700 -0.835 0.000 0.766 51 E HN 0.663 nan 8.360 nan 0.000 0.507 52 F N -0.431 119.438 119.950 -0.135 0.000 2.664 52 F HA 0.152 4.679 4.527 0.000 0.000 0.303 52 F C 0.344 176.123 175.800 -0.036 0.000 1.092 52 F CA -0.385 57.566 58.000 -0.081 0.000 1.305 52 F CB 0.410 39.339 39.000 -0.119 0.000 1.054 52 F HN -0.254 nan 8.300 nan 0.000 0.565 53 V N 1.957 121.915 119.914 0.074 0.000 2.521 53 V HA 0.027 4.147 4.120 -0.000 0.000 0.286 53 V C 1.068 177.189 176.094 0.045 0.000 1.034 53 V CA 0.163 62.495 62.300 0.053 0.000 1.045 53 V CB 1.175 33.021 31.823 0.039 0.000 0.974 53 V HN 0.245 nan 8.190 nan 0.000 0.480 54 V N 1.333 121.280 119.914 0.056 0.000 3.604 54 V HA 0.449 4.569 4.120 -0.000 0.000 0.277 54 V C 0.234 176.397 176.094 0.114 0.000 1.399 54 V CA 0.273 62.613 62.300 0.068 0.000 1.034 54 V CB -0.377 31.486 31.823 0.066 0.000 0.824 54 V HN 0.899 nan 8.190 nan 0.000 0.439 55 H N 0.281 119.333 119.070 -0.030 0.000 3.085 55 H HA 0.593 5.149 4.556 -0.000 0.000 0.356 55 H C 0.094 175.391 175.328 -0.052 0.000 1.178 55 H CA 0.603 56.627 56.048 -0.040 0.000 1.214 55 H CB 2.311 32.041 29.762 -0.054 0.000 1.881 55 H HN 0.120 nan 8.280 nan 0.000 0.538 56 T N 0.167 114.417 114.554 -0.506 0.000 3.262 56 T HA 0.265 4.615 4.350 -0.000 0.000 0.300 56 T C -0.256 174.256 174.700 -0.314 0.000 0.959 56 T CA -0.522 61.409 62.100 -0.281 0.000 0.936 56 T CB -0.705 68.087 68.868 -0.127 0.000 1.169 56 T HN 0.596 nan 8.240 nan 0.000 0.532 57 N N 2.972 121.291 118.700 -0.635 0.000 2.437 57 N HA 0.252 4.992 4.740 -0.000 0.000 0.243 57 N C -0.377 175.067 175.510 -0.111 0.000 1.041 57 N CA -0.745 52.075 53.050 -0.382 0.000 0.940 57 N CB 0.137 38.457 38.487 -0.278 0.000 1.133 57 N HN 0.277 nan 8.380 nan 0.000 0.506 58 H N -1.075 118.060 119.070 0.109 0.000 3.642 58 H HA -0.185 4.371 4.556 -0.000 0.000 0.185 58 H C -0.406 175.090 175.328 0.280 0.000 0.992 58 H CA 1.184 57.338 56.048 0.178 0.000 1.216 58 H CB -1.684 28.120 29.762 0.070 0.000 1.055 58 H HN 0.695 nan 8.280 nan 0.000 0.351 59 S N -1.763 114.046 115.700 0.182 0.000 2.686 59 S HA 0.372 4.842 4.470 -0.000 0.000 0.273 59 S C -0.636 173.786 174.600 -0.297 0.000 1.060 59 S CA -0.431 57.725 58.200 -0.073 0.000 0.845 59 S CB 2.350 65.642 63.200 0.153 0.000 1.086 59 S HN 0.120 nan 8.310 nan 0.000 0.461 60 T N 2.713 116.987 114.554 -0.468 0.000 2.770 60 T HA 0.585 4.935 4.350 -0.000 0.000 0.297 60 T C -1.420 173.184 174.700 -0.161 0.000 0.997 60 T CA -0.392 61.525 62.100 -0.305 0.000 0.949 60 T CB 0.461 69.133 68.868 -0.327 0.000 0.941 60 T HN 0.550 nan 8.240 nan 0.000 0.457 61 D N 2.997 123.356 120.400 -0.070 0.000 2.248 61 D HA 0.547 5.187 4.640 -0.000 0.000 0.246 61 D C -0.108 176.162 176.300 -0.051 0.000 1.027 61 D CA -0.473 53.489 54.000 -0.065 0.000 0.853 61 D CB 1.777 42.572 40.800 -0.008 0.000 1.243 61 D HN 0.321 nan 8.370 nan 0.000 0.462 62 L N 0.465 121.627 121.223 -0.102 0.000 2.319 62 L HA 0.875 5.215 4.340 -0.000 0.000 0.267 62 L C 0.754 177.617 176.870 -0.012 0.000 1.011 62 L CA -0.782 54.034 54.840 -0.041 0.000 0.818 62 L CB 2.149 44.145 42.059 -0.104 0.000 1.316 62 L HN 0.482 nan 8.230 nan 0.000 0.432 70 K N 4.068 124.177 120.400 -0.485 0.000 3.156 70 K HA -0.158 4.162 4.320 -0.000 0.000 0.266 70 K C 0.895 177.370 176.600 -0.210 0.000 0.966 70 K CA 1.309 57.321 56.287 -0.459 0.000 0.719 70 K CB -1.786 30.313 32.500 -0.668 0.000 1.333 70 K HN 1.887 nan 8.250 nan 0.000 0.468 71 G N -0.716 108.015 108.800 -0.115 0.000 2.184 71 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 71 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 71 G C -0.165 174.691 174.900 -0.073 0.000 0.975 71 G CA 0.476 45.528 45.100 -0.081 0.000 0.642 71 G HN 0.343 nan 8.290 nan 0.000 0.536 72 Q N 0.063 119.822 119.800 -0.068 0.000 2.316 72 Q HA 0.671 5.011 4.340 -0.000 0.000 0.264 72 Q C 0.330 176.304 176.000 -0.044 0.000 0.987 72 Q CA -0.276 55.483 55.803 -0.074 0.000 0.852 72 Q CB 1.637 30.308 28.738 -0.112 0.000 1.287 72 Q HN 0.597 nan 8.270 nan 0.000 0.448 73 R N 1.731 122.192 120.500 -0.064 0.000 2.750 73 R HA 0.747 5.087 4.340 -0.000 0.000 0.281 73 R C -0.381 175.854 176.300 -0.108 0.000 0.972 73 R CA -0.670 55.389 56.100 -0.068 0.000 0.912 73 R CB 1.895 32.160 30.300 -0.058 0.000 1.187 73 R HN 0.482 nan 8.270 nan 0.000 0.464 74 I N 1.982 122.463 120.570 -0.148 0.000 2.512 74 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 74 I C -0.491 175.504 176.117 -0.203 0.000 1.069 74 I CA -0.766 60.410 61.300 -0.205 0.000 1.056 74 I CB 2.094 39.881 38.000 -0.354 0.000 1.229 74 I HN 0.333 nan 8.210 nan 0.000 0.429 75 K N 3.275 123.589 120.400 -0.144 0.000 2.098 75 K HA 0.500 4.820 4.320 -0.000 0.000 0.261 75 K C -0.070 176.462 176.600 -0.113 0.000 0.987 75 K CA -0.430 55.795 56.287 -0.103 0.000 0.916 75 K CB 1.015 33.490 32.500 -0.042 0.000 1.039 75 K HN 0.683 nan 8.250 nan 0.000 0.455 76 T N -0.654 113.842 114.554 -0.097 0.000 3.655 76 T HA -0.103 4.247 4.350 -0.000 0.000 0.396 76 T C 0.632 175.238 174.700 -0.157 0.000 0.764 76 T CA 0.703 62.726 62.100 -0.130 0.000 2.058 76 T CB -1.916 66.894 68.868 -0.097 0.000 1.737 76 T HN 0.592 nan 8.240 nan 0.000 0.746 77 V N -0.897 118.909 119.914 -0.180 0.000 3.608 77 V HA 0.027 4.147 4.120 -0.000 0.000 0.269 77 V C 2.413 178.496 176.094 -0.019 0.000 1.245 77 V CA 0.972 63.202 62.300 -0.117 0.000 1.138 77 V CB 0.016 31.704 31.823 -0.224 0.000 0.841 77 V HN 0.761 nan 8.190 nan 0.000 0.451 78 E N 1.446 121.597 120.200 -0.082 0.000 2.097 78 E HA -0.335 4.015 4.350 -0.000 0.000 0.196 78 E C 1.862 178.504 176.600 0.071 0.000 1.000 78 E CA 2.462 58.855 56.400 -0.011 0.000 0.804 78 E CB -0.973 28.740 29.700 0.022 0.000 0.740 78 E HN 0.850 nan 8.360 nan 0.000 0.454 79 H N -0.090 119.019 119.070 0.065 0.000 2.363 79 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 79 H C 2.272 177.724 175.328 0.207 0.000 1.074 79 H CA 0.736 56.899 56.048 0.191 0.000 1.354 79 H CB 0.114 30.195 29.762 0.531 0.000 1.397 79 H HN 0.139 nan 8.280 nan 0.000 0.516 80 I N 1.221 121.914 120.570 0.204 0.000 2.315 80 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 80 I C 1.900 177.998 176.117 -0.032 0.000 1.117 80 I CA 1.160 62.347 61.300 -0.189 0.000 1.404 80 I CB -0.289 37.456 38.000 -0.425 0.000 1.071 80 I HN 0.181 nan 8.210 nan 0.000 0.419 81 L N -0.683 120.581 121.223 0.068 0.000 2.093 81 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 81 L C 2.633 179.581 176.870 0.130 0.000 1.085 81 L CA 1.432 56.361 54.840 0.149 0.000 0.755 81 L CB -0.789 41.373 42.059 0.172 0.000 0.904 81 L HN 0.278 nan 8.230 nan 0.000 0.435 82 S N -0.253 115.407 115.700 -0.066 0.000 2.356 82 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 82 S C 1.984 176.539 174.600 -0.074 0.000 1.032 82 S CA 1.323 59.364 58.200 -0.265 0.000 1.005 82 S CB -0.096 62.487 63.200 -1.028 0.000 0.867 82 S HN 0.179 nan 8.310 nan 0.000 0.449 83 V N 2.249 122.220 119.914 0.095 0.000 2.343 83 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 83 V C 2.386 178.577 176.094 0.161 0.000 1.051 83 V CA 1.839 64.288 62.300 0.248 0.000 1.036 83 V CB -0.717 31.311 31.823 0.342 0.000 0.654 83 V HN 0.471 nan 8.190 nan 0.000 0.451 84 L N -0.750 120.543 121.223 0.116 0.000 2.046 84 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 84 L C 2.530 179.441 176.870 0.067 0.000 1.077 84 L CA 2.197 57.118 54.840 0.136 0.000 0.747 84 L CB -0.842 41.344 42.059 0.212 0.000 0.896 84 L HN 0.478 nan 8.230 nan 0.000 0.432 85 H N 0.237 119.133 119.070 -0.290 0.000 2.321 85 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 85 H C 2.432 177.579 175.328 -0.302 0.000 1.087 85 H CA 1.300 56.878 56.048 -0.784 0.000 1.319 85 H CB 0.193 29.475 29.762 -0.800 0.000 1.379 85 H HN 0.209 nan 8.280 nan 0.000 0.501 86 L N 0.429 121.611 121.223 -0.070 0.000 2.079 86 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 86 L C 1.953 178.897 176.870 0.123 0.000 1.081 86 L CA 0.876 55.712 54.840 -0.005 0.000 0.752 86 L CB -0.066 42.029 42.059 0.061 0.000 0.896 86 L HN 0.364 nan 8.230 nan 0.000 0.433 87 L N -0.953 120.350 121.223 0.134 0.000 2.607 87 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 87 L C 0.387 177.315 176.870 0.097 0.000 1.123 87 L CA -0.023 54.891 54.840 0.124 0.000 0.890 87 L CB -0.116 41.995 42.059 0.087 0.000 1.103 87 L HN 0.222 nan 8.230 nan 0.000 0.468 88 E N 0.528 120.782 120.200 0.090 0.000 2.476 88 E HA -0.218 4.132 4.350 -0.000 0.000 0.251 88 E C -0.091 176.567 176.600 0.097 0.000 1.130 88 E CA 0.121 56.580 56.400 0.098 0.000 0.736 88 E CB -1.095 28.684 29.700 0.132 0.000 1.298 88 E HN 0.273 nan 8.360 nan 0.000 0.400 89 I N 1.406 122.040 120.570 0.107 0.000 2.517 89 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 89 I C 1.990 178.194 176.117 0.145 0.000 1.106 89 I CA 1.106 62.463 61.300 0.094 0.000 1.402 89 I CB 0.556 38.601 38.000 0.075 0.000 1.399 89 I HN 0.163 nan 8.210 nan 0.000 0.535 90 T N 1.583 116.186 114.554 0.082 0.000 2.971 90 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 90 T C 0.557 175.249 174.700 -0.014 0.000 1.022 90 T CA -0.136 62.001 62.100 0.062 0.000 0.980 90 T CB 0.319 69.206 68.868 0.031 0.000 1.044 90 T HN 0.474 nan 8.240 nan 0.000 0.501 91 N N 1.946 120.635 118.700 -0.019 0.000 2.576 91 N HA 0.551 5.291 4.740 -0.000 0.000 0.269 91 N C -1.170 174.315 175.510 -0.041 0.000 1.058 91 N CA -0.263 52.762 53.050 -0.042 0.000 0.860 91 N CB 2.675 41.142 38.487 -0.033 0.000 1.249 91 N HN 0.425 nan 8.380 nan 0.000 0.525 92 V N -1.170 118.704 119.914 -0.066 0.000 3.204 92 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 92 V C -0.562 175.487 176.094 -0.076 0.000 1.328 92 V CA -0.660 61.606 62.300 -0.057 0.000 1.035 92 V CB 2.037 33.819 31.823 -0.068 0.000 1.095 92 V HN 0.327 nan 8.190 nan 0.000 0.442 93 T N 3.301 117.843 114.554 -0.020 0.000 2.786 93 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 93 T C -0.386 174.316 174.700 0.003 0.000 0.992 93 T CA -0.064 62.042 62.100 0.009 0.000 0.954 93 T CB 0.903 69.823 68.868 0.087 0.000 0.934 93 T HN 0.655 nan 8.240 nan 0.000 0.440 94 I N 3.590 124.108 120.570 -0.088 0.000 2.347 94 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 94 I C 0.541 176.742 176.117 0.140 0.000 1.058 94 I CA -0.587 60.683 61.300 -0.049 0.000 1.202 94 I CB 0.731 38.545 38.000 -0.310 0.000 1.386 94 I HN 0.512 nan 8.210 nan 0.000 0.475 95 E N 4.866 125.183 120.200 0.195 0.000 2.360 95 E HA 0.297 4.647 4.350 -0.000 0.000 0.269 95 E C -0.802 175.929 176.600 0.217 0.000 1.022 95 E CA -0.251 56.311 56.400 0.269 0.000 0.887 95 E CB 1.717 31.573 29.700 0.260 0.000 0.990 95 E HN 0.273 nan 8.360 nan 0.000 0.426 96 V N 5.095 125.125 119.914 0.192 0.000 2.448 96 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 96 V C -0.153 175.983 176.094 0.071 0.000 1.025 96 V CA -0.609 61.764 62.300 0.121 0.000 0.859 96 V CB 1.351 33.229 31.823 0.091 0.000 0.988 96 V HN 0.567 nan 8.190 nan 0.000 0.431 97 I N 4.854 125.459 120.570 0.059 0.000 2.328 97 I HA 0.751 4.921 4.170 -0.000 0.000 0.287 97 I C 0.750 176.874 176.117 0.011 0.000 1.012 97 I CA 0.269 61.602 61.300 0.055 0.000 1.195 97 I CB 1.125 39.183 38.000 0.097 0.000 1.350 97 I HN 0.917 nan 8.210 nan 0.000 0.464 98 G N 5.335 114.141 108.800 0.010 0.000 2.373 98 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.634 98 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.634 98 G C -0.269 174.613 174.900 -0.031 0.000 1.267 98 G CA -0.713 44.383 45.100 -0.006 0.000 1.008 98 G HN 0.507 nan 8.290 nan 0.000 0.497 99 N N 0.733 119.411 118.700 -0.037 0.000 2.205 99 N HA 0.183 4.923 4.740 -0.000 0.000 0.201 99 N C 0.320 175.789 175.510 -0.067 0.000 1.128 99 N CA 0.983 54.000 53.050 -0.055 0.000 0.867 99 N CB 1.485 39.943 38.487 -0.048 0.000 0.996 99 N HN 0.787 nan 8.380 nan 0.000 0.503 100 E N 0.315 120.479 120.200 -0.060 0.000 2.390 100 E HA 0.225 4.575 4.350 -0.000 0.000 0.280 100 E C -1.111 175.460 176.600 -0.047 0.000 0.992 100 E CA -0.645 55.718 56.400 -0.062 0.000 0.790 100 E CB 1.691 31.369 29.700 -0.037 0.000 1.248 100 E HN -0.237 nan 8.360 nan 0.000 0.447 101 I N 3.251 123.798 120.570 -0.038 0.000 2.556 101 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 101 I C -2.060 174.089 176.117 0.053 0.000 1.114 101 I CA -2.220 59.099 61.300 0.032 0.000 1.418 101 I CB -0.146 37.887 38.000 0.055 0.000 1.394 101 I HN 0.413 nan 8.210 nan 0.000 0.552 102 P HA 0.029 nan 4.420 nan 0.000 0.266 102 P C 0.830 178.182 177.300 0.087 0.000 1.195 102 P CA 0.032 63.166 63.100 0.057 0.000 0.768 102 P CB 0.801 32.545 31.700 0.074 0.000 0.838 103 I N 4.072 124.655 120.570 0.022 0.000 2.876 103 I HA -0.055 4.115 4.170 -0.000 0.000 0.264 103 I C 1.133 177.248 176.117 -0.003 0.000 1.204 103 I CA 0.961 62.278 61.300 0.028 0.000 1.485 103 I CB -0.558 37.428 38.000 -0.024 0.000 1.103 103 I HN 0.364 nan 8.210 nan 0.000 0.446 104 L N -0.052 121.152 121.223 -0.033 0.000 6.412 104 L HA -0.412 3.928 4.340 -0.000 0.000 0.053 104 L C 1.110 177.953 176.870 -0.045 0.000 2.199 104 L CA 1.591 56.394 54.840 -0.062 0.000 1.611 104 L CB -1.628 40.320 42.059 -0.186 0.000 2.801 104 L HN 0.408 nan 8.230 nan 0.000 1.044 105 D N 0.929 121.295 120.400 -0.056 0.000 2.328 105 D HA 0.182 4.822 4.640 -0.000 0.000 0.221 105 D C 1.246 177.516 176.300 -0.050 0.000 1.072 105 D CA 0.922 54.895 54.000 -0.045 0.000 0.850 105 D CB 0.713 41.490 40.800 -0.038 0.000 0.922 105 D HN 0.962 nan 8.370 nan 0.000 0.516 106 G N 0.097 108.886 108.800 -0.018 0.000 2.195 106 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.246 106 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.246 106 G C 0.410 175.310 174.900 0.001 0.000 0.984 106 G CA 0.504 45.617 45.100 0.020 0.000 0.633 106 G HN 0.854 nan 8.290 nan 0.000 0.525 107 S N -1.378 114.280 115.700 -0.071 0.000 2.801 107 S HA 0.743 5.213 4.470 -0.000 0.000 0.312 107 S C 1.124 175.614 174.600 -0.184 0.000 1.112 107 S CA 0.372 58.448 58.200 -0.207 0.000 0.943 107 S CB 1.625 64.708 63.200 -0.196 0.000 1.269 107 S HN 1.426 nan 8.310 nan 0.000 0.558 108 G N -0.740 107.863 108.800 -0.328 0.000 3.233 108 G HA2 0.092 4.052 3.960 -0.000 0.000 0.234 108 G HA3 0.092 4.052 3.960 -0.000 0.000 0.234 108 G C 0.835 175.783 174.900 0.081 0.000 1.137 108 G CA -0.402 44.728 45.100 0.050 0.000 0.763 108 G HN 0.717 nan 8.290 nan 0.000 0.549 109 W N 1.269 122.479 121.300 -0.151 0.000 2.315 109 W HA -0.182 4.478 4.660 -0.000 0.000 0.323 109 W C 1.768 178.313 176.519 0.042 0.000 1.233 109 W CA 1.735 59.061 57.345 -0.032 0.000 1.267 109 W CB -0.045 29.372 29.460 -0.071 0.000 1.160 109 W HN 0.425 nan 8.180 nan 0.000 0.474 110 E N -0.383 119.723 120.200 -0.156 0.000 2.085 110 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 110 E C 2.256 178.792 176.600 -0.106 0.000 0.994 110 E CA 1.905 58.183 56.400 -0.203 0.000 0.801 110 E CB -0.850 28.782 29.700 -0.113 0.000 0.743 110 E HN 0.317 nan 8.360 nan 0.000 0.453 111 F N -0.610 119.213 119.950 -0.211 0.000 2.051 111 F HA -0.252 4.275 4.527 -0.000 0.000 0.296 111 F C 2.437 178.184 175.800 -0.088 0.000 1.122 111 F CA 0.952 58.746 58.000 -0.343 0.000 1.201 111 F CB -0.537 38.300 39.000 -0.272 0.000 0.978 111 F HN 0.151 nan 8.300 nan 0.000 0.472 112 Y N 1.558 121.882 120.300 0.041 0.000 2.081 112 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 112 Y C 2.467 178.265 175.900 -0.169 0.000 1.163 112 Y CA 1.859 59.934 58.100 -0.042 0.000 1.135 112 Y CB -0.498 37.934 38.460 -0.047 0.000 0.970 112 Y HN -0.012 nan 8.280 nan 0.000 0.498 113 E N -0.039 119.922 120.200 -0.398 0.000 2.110 113 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 113 E C 2.337 178.790 176.600 -0.246 0.000 0.988 113 E CA 1.080 57.183 56.400 -0.495 0.000 0.804 113 E CB -0.573 28.670 29.700 -0.762 0.000 0.745 113 E HN 0.588 nan 8.360 nan 0.000 0.458 114 A N 1.039 123.814 122.820 -0.075 0.000 1.872 114 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 114 A C 2.311 179.910 177.584 0.025 0.000 1.187 114 A CA 0.833 52.900 52.037 0.049 0.000 0.614 114 A CB -0.546 18.631 19.000 0.294 0.000 0.826 114 A HN 0.140 nan 8.150 nan 0.000 0.442 115 I N -0.908 119.693 120.570 0.051 0.000 2.252 115 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 115 I C 2.664 178.725 176.117 -0.094 0.000 1.102 115 I CA 1.460 62.765 61.300 0.008 0.000 1.385 115 I CB -0.337 37.682 38.000 0.033 0.000 1.064 115 I HN 0.348 nan 8.210 nan 0.000 0.414 116 R N 1.816 122.178 120.500 -0.230 0.000 2.105 116 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 116 R C 1.801 178.007 176.300 -0.156 0.000 1.135 116 R CA 1.543 57.474 56.100 -0.283 0.000 0.967 116 R CB -0.009 29.957 30.300 -0.556 0.000 0.861 116 R HN 0.331 nan 8.270 nan 0.000 0.442 117 K N -0.299 120.025 120.400 -0.127 0.000 2.444 117 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 117 K C 0.082 176.652 176.600 -0.050 0.000 1.024 117 K CA 0.088 56.330 56.287 -0.076 0.000 1.077 117 K CB 0.227 32.687 32.500 -0.066 0.000 0.833 117 K HN 0.199 nan 8.250 nan 0.000 0.517 121 L N 5.513 126.736 121.223 0.000 0.000 2.406 121 L HA 0.519 4.859 4.340 -0.000 0.000 0.270 121 L C -0.659 176.215 176.870 0.007 0.000 0.982 121 L CA 0.044 54.885 54.840 0.002 0.000 0.843 121 L CB 1.354 43.412 42.059 -0.001 0.000 1.225 121 L HN 0.494 nan 8.230 nan 0.000 0.412 122 N N 3.654 122.360 118.700 0.010 0.000 2.479 122 N HA 0.243 4.983 4.740 -0.000 0.000 0.257 122 N C -0.690 174.826 175.510 0.009 0.000 1.232 122 N CA -0.105 52.953 53.050 0.014 0.000 0.920 122 N CB 0.713 39.211 38.487 0.018 0.000 1.105 122 N HN 0.645 nan 8.380 nan 0.000 0.444 123 Q N 0.530 120.335 119.800 0.009 0.000 2.495 123 Q HA 0.341 4.681 4.340 -0.000 0.000 0.283 123 Q C -0.838 175.165 176.000 0.006 0.000 1.097 123 Q CA -0.916 54.889 55.803 0.004 0.000 0.836 123 Q CB 1.252 29.990 28.738 -0.001 0.000 1.426 123 Q HN 0.492 nan 8.270 nan 0.000 0.459 124 N N 2.007 120.709 118.700 0.003 0.000 3.298 124 N HA 0.194 4.934 4.740 -0.000 0.000 0.292 124 N C -1.051 174.461 175.510 0.003 0.000 1.271 124 N CA 0.093 53.146 53.050 0.004 0.000 1.184 124 N CB 0.124 38.613 38.487 0.003 0.000 1.452 124 N HN 0.401 nan 8.380 nan 0.000 0.534 125 R N 0.417 120.919 120.500 0.004 0.000 2.764 125 R HA 0.067 4.407 4.340 -0.000 0.000 0.250 125 R C -1.476 174.826 176.300 0.003 0.000 1.122 125 R CA -0.572 55.529 56.100 0.002 0.000 1.022 125 R CB 1.312 31.608 30.300 -0.006 0.000 1.266 125 R HN 0.042 nan 8.270 nan 0.000 0.454 126 E N 3.248 123.454 120.200 0.010 0.000 2.373 126 E HA 0.208 4.558 4.350 -0.000 0.000 0.267 126 E C -0.320 176.269 176.600 -0.019 0.000 1.032 126 E CA -0.161 56.250 56.400 0.019 0.000 0.889 126 E CB 0.702 30.427 29.700 0.042 0.000 0.984 126 E HN 0.414 nan 8.360 nan 0.000 0.425 127 I N 3.130 123.660 120.570 -0.066 0.000 2.529 127 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 127 I C 0.367 176.347 176.117 -0.229 0.000 1.082 127 I CA 0.207 61.364 61.300 -0.239 0.000 1.406 127 I CB 0.641 38.304 38.000 -0.562 0.000 1.405 127 I HN 0.436 nan 8.210 nan 0.000 0.548 128 D N 7.526 127.828 120.400 -0.163 0.000 2.485 128 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 128 D C -0.633 175.657 176.300 -0.016 0.000 1.112 128 D CA -0.365 53.619 54.000 -0.027 0.000 0.911 128 D CB 0.287 41.093 40.800 0.010 0.000 1.019 128 D HN 0.187 nan 8.370 nan 0.000 0.516 129 Y N 1.626 121.991 120.300 0.107 0.000 2.457 129 Y HA 0.116 4.666 4.550 -0.000 0.000 0.341 129 Y C 0.561 176.562 175.900 0.168 0.000 1.240 129 Y CA -0.398 57.796 58.100 0.157 0.000 1.437 129 Y CB 0.472 39.020 38.460 0.147 0.000 1.328 129 Y HN 0.273 nan 8.280 nan 0.000 0.588 130 F N 2.764 122.884 119.950 0.283 0.000 2.413 130 F HA 0.471 4.998 4.527 -0.000 0.000 0.359 130 F C -0.776 175.157 175.800 0.222 0.000 1.122 130 F CA -0.765 57.361 58.000 0.209 0.000 1.160 130 F CB 0.142 39.258 39.000 0.193 0.000 1.146 130 F HN 0.101 nan 8.300 nan 0.000 0.514 131 V N 7.367 127.184 119.914 -0.162 0.000 2.370 131 V HA 0.201 4.321 4.120 -0.000 0.000 0.279 131 V C -0.108 175.908 176.094 -0.129 0.000 1.029 131 V CA -0.969 61.307 62.300 -0.038 0.000 0.870 131 V CB 1.169 32.968 31.823 -0.039 0.000 0.984 131 V HN 0.502 nan 8.190 nan 0.000 0.451 132 V N 5.389 125.350 119.914 0.077 0.000 2.540 132 V HA 0.050 4.170 4.120 -0.000 0.000 0.297 132 V C 1.185 177.265 176.094 -0.023 0.000 1.024 132 V CA 0.477 62.819 62.300 0.070 0.000 1.105 132 V CB 0.449 32.294 31.823 0.038 0.000 0.938 132 V HN 1.004 nan 8.190 nan 0.000 0.482 133 E N 3.107 123.284 120.200 -0.039 0.000 2.201 133 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 133 E C 0.342 176.925 176.600 -0.027 0.000 0.957 133 E CA 0.367 56.741 56.400 -0.043 0.000 0.858 133 E CB 0.494 30.160 29.700 -0.056 0.000 0.816 133 E HN 0.929 nan 8.360 nan 0.000 0.475 134 E N 0.901 121.092 120.200 -0.015 0.000 2.340 134 E HA 0.413 4.763 4.350 -0.000 0.000 0.273 134 E C -2.899 173.692 176.600 -0.014 0.000 0.891 134 E CA -2.705 53.687 56.400 -0.014 0.000 0.757 134 E CB 1.673 31.369 29.700 -0.006 0.000 1.231 134 E HN -0.276 nan 8.360 nan 0.000 0.439 135 P HA 0.083 nan 4.420 nan 0.000 0.265 135 P C -0.802 176.496 177.300 -0.004 0.000 1.187 135 P CA 0.209 63.294 63.100 -0.024 0.000 0.766 135 P CB 0.447 32.133 31.700 -0.023 0.000 0.820 136 I N 2.260 122.832 120.570 0.003 0.000 2.827 136 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 136 I C -1.660 174.481 176.117 0.040 0.000 1.235 136 I CA -0.954 60.362 61.300 0.027 0.000 1.021 136 I CB 1.544 39.571 38.000 0.045 0.000 1.259 136 I HN 0.172 nan 8.210 nan 0.000 0.427 137 I N 7.197 127.795 120.570 0.046 0.000 2.569 137 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 137 I C -0.936 175.215 176.117 0.055 0.000 1.088 137 I CA -0.900 60.435 61.300 0.059 0.000 1.047 137 I CB 2.152 40.182 38.000 0.052 0.000 1.237 137 I HN 0.345 nan 8.210 nan 0.000 0.421 138 V N 1.647 121.600 119.914 0.065 0.000 2.680 138 V HA 0.710 4.830 4.120 -0.000 0.000 0.309 138 V C -0.691 175.435 176.094 0.054 0.000 1.052 138 V CA -0.418 61.913 62.300 0.052 0.000 0.908 138 V CB 1.957 33.810 31.823 0.050 0.000 1.001 138 V HN 0.802 nan 8.190 nan 0.000 0.431 139 E N 1.775 122.001 120.200 0.044 0.000 2.392 139 E HA 0.655 5.005 4.350 -0.000 0.000 0.269 139 E C -1.759 174.861 176.600 0.033 0.000 0.924 139 E CA -0.710 55.718 56.400 0.046 0.000 0.784 139 E CB 2.595 32.325 29.700 0.049 0.000 1.292 139 E HN 0.893 nan 8.360 nan 0.000 0.447 140 D N 1.692 122.112 120.400 0.032 0.000 2.301 140 D HA -0.009 4.631 4.640 -0.000 0.000 0.203 140 D C -1.109 175.201 176.300 0.018 0.000 1.300 140 D CA -0.117 53.894 54.000 0.019 0.000 0.899 140 D CB 0.667 41.473 40.800 0.010 0.000 1.597 140 D HN 0.468 nan 8.370 nan 0.000 0.538 141 E N 2.112 122.323 120.200 0.019 0.000 2.210 141 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 141 E C 0.974 177.591 176.600 0.027 0.000 1.339 141 E CA 1.463 57.873 56.400 0.017 0.000 0.699 141 E CB -1.538 28.164 29.700 0.005 0.000 1.126 141 E HN 1.048 nan 8.360 nan 0.000 0.355 142 G N -0.048 108.786 108.800 0.056 0.000 2.320 142 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.242 142 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.242 142 G C 0.459 175.450 174.900 0.153 0.000 1.033 142 G CA 0.537 45.702 45.100 0.108 0.000 0.620 142 G HN 0.392 nan 8.290 nan 0.000 0.517 143 R N 0.062 120.597 120.500 0.058 0.000 2.490 143 R HA 0.736 5.076 4.340 -0.000 0.000 0.280 143 R C -0.060 176.296 176.300 0.092 0.000 1.077 143 R CA 0.086 56.200 56.100 0.023 0.000 1.065 143 R CB 1.245 31.523 30.300 -0.037 0.000 1.003 143 R HN 0.463 nan 8.270 nan 0.000 0.470 144 L N 2.821 124.114 121.223 0.117 0.000 2.506 144 L HA 0.594 4.934 4.340 -0.000 0.000 0.257 144 L C -1.674 175.237 176.870 0.069 0.000 0.964 144 L CA -0.685 54.226 54.840 0.119 0.000 0.836 144 L CB 1.951 44.118 42.059 0.179 0.000 1.384 144 L HN 0.607 nan 8.230 nan 0.000 0.410 145 I N 3.752 124.372 120.570 0.083 0.000 2.534 145 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 145 I C -1.118 175.088 176.117 0.148 0.000 1.077 145 I CA -0.601 60.753 61.300 0.091 0.000 1.051 145 I CB 2.137 40.197 38.000 0.100 0.000 1.234 145 I HN 0.512 nan 8.210 nan 0.000 0.425 146 K N 5.164 125.683 120.400 0.199 0.000 2.292 146 K HA 0.873 5.193 4.320 -0.000 0.000 0.257 146 K C -1.369 175.291 176.600 0.100 0.000 0.940 146 K CA -0.417 55.964 56.287 0.156 0.000 0.811 146 K CB 2.185 34.790 32.500 0.174 0.000 1.120 146 K HN 0.744 nan 8.250 nan 0.000 0.428 147 A N 3.714 126.523 122.820 -0.018 0.000 2.355 147 A HA 0.575 4.895 4.320 -0.000 0.000 0.317 147 A C -1.305 176.138 177.584 -0.235 0.000 1.094 147 A CA -0.645 51.209 52.037 -0.306 0.000 0.764 147 A CB 1.010 19.834 19.000 -0.295 0.000 1.230 147 A HN 0.918 nan 8.150 nan 0.000 0.448 148 E N 1.402 121.413 120.200 -0.315 0.000 2.430 148 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 148 E C -3.111 173.391 176.600 -0.163 0.000 1.003 148 E CA -2.267 54.032 56.400 -0.168 0.000 0.801 148 E CB 1.288 30.927 29.700 -0.102 0.000 1.313 148 E HN 0.260 nan 8.360 nan 0.000 0.459 149 P HA 0.074 nan 4.420 nan 0.000 0.267 149 P C -0.883 176.387 177.300 -0.050 0.000 1.200 149 P CA 0.214 63.278 63.100 -0.060 0.000 0.772 149 P CB 0.672 32.346 31.700 -0.043 0.000 0.855 150 S N 0.865 116.549 115.700 -0.027 0.000 2.606 150 S HA 0.121 4.591 4.470 -0.000 0.000 0.290 150 S C -0.042 174.553 174.600 -0.009 0.000 1.103 150 S CA -0.646 57.545 58.200 -0.015 0.000 0.870 150 S CB 0.409 63.607 63.200 -0.002 0.000 1.077 150 S HN 0.303 nan 8.310 nan 0.000 0.448 151 D N 1.988 122.374 120.400 -0.023 0.000 2.312 151 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 151 D C 1.038 177.305 176.300 -0.055 0.000 0.964 151 D CA 1.274 55.248 54.000 -0.043 0.000 0.877 151 D CB 0.144 40.917 40.800 -0.045 0.000 0.924 151 D HN 0.733 nan 8.370 nan 0.000 0.515 152 T N -1.660 112.881 114.554 -0.022 0.000 2.916 152 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 152 T C -0.410 174.329 174.700 0.064 0.000 1.055 152 T CA -1.066 61.028 62.100 -0.009 0.000 1.009 152 T CB 2.381 71.231 68.868 -0.030 0.000 1.118 152 T HN -0.143 nan 8.240 nan 0.000 0.497 153 L N 1.664 122.954 121.223 0.111 0.000 2.361 153 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 153 L C 0.113 177.118 176.870 0.225 0.000 1.113 153 L CA 0.351 55.330 54.840 0.232 0.000 0.849 153 L CB -0.082 42.128 42.059 0.252 0.000 1.155 153 L HN 0.910 nan 8.230 nan 0.000 0.452 154 E N 4.227 124.593 120.200 0.278 0.000 2.246 154 E HA 0.576 4.926 4.350 -0.000 0.000 0.266 154 E C -1.917 174.907 176.600 0.373 0.000 0.880 154 E CA -0.713 55.822 56.400 0.225 0.000 0.762 154 E CB 1.738 31.500 29.700 0.104 0.000 1.180 154 E HN 0.461 nan 8.360 nan 0.000 0.416 155 V N 3.614 123.772 119.914 0.406 0.000 2.525 155 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 155 V C -0.403 175.886 176.094 0.325 0.000 1.034 155 V CA -0.671 61.856 62.300 0.379 0.000 0.863 155 V CB 1.900 33.896 31.823 0.288 0.000 0.999 155 V HN 0.716 nan 8.190 nan 0.000 0.423 156 T N 4.615 119.353 114.554 0.306 0.000 2.797 156 T HA 0.585 4.935 4.350 -0.000 0.000 0.279 156 T C -1.318 173.534 174.700 0.253 0.000 0.991 156 T CA -0.319 61.954 62.100 0.289 0.000 0.979 156 T CB 1.172 70.236 68.868 0.327 0.000 0.943 156 T HN 0.567 nan 8.240 nan 0.000 0.444 157 Y N 2.167 122.567 120.300 0.167 0.000 2.376 157 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 157 Y C -0.317 175.667 175.900 0.141 0.000 0.965 157 Y CA -0.887 57.264 58.100 0.085 0.000 1.078 157 Y CB 1.366 39.899 38.460 0.123 0.000 1.193 157 Y HN 0.645 nan 8.280 nan 0.000 0.452 158 E N 4.336 124.360 120.200 -0.292 0.000 2.191 158 E HA 0.596 4.946 4.350 -0.000 0.000 0.263 158 E C -0.892 175.593 176.600 -0.192 0.000 0.881 158 E CA -0.803 55.616 56.400 0.031 0.000 0.757 158 E CB 1.200 31.068 29.700 0.279 0.000 1.147 158 E HN 0.880 nan 8.360 nan 0.000 0.414 159 G N 2.762 111.595 108.800 0.054 0.000 2.471 159 G HA2 0.396 4.356 3.960 -0.000 0.000 0.332 159 G HA3 0.396 4.356 3.960 -0.000 0.000 0.332 159 G C -1.035 173.657 174.900 -0.346 0.000 1.176 159 G CA -0.544 44.403 45.100 -0.255 0.000 0.949 159 G HN 0.556 nan 8.290 nan 0.000 0.488 160 E N 0.480 120.271 120.200 -0.681 0.000 2.502 160 E HA 0.381 4.731 4.350 -0.000 0.000 0.261 160 E C -1.327 175.011 176.600 -0.438 0.000 0.974 160 E CA -0.517 55.684 56.400 -0.333 0.000 0.795 160 E CB 0.597 30.192 29.700 -0.176 0.000 1.385 160 E HN 0.261 nan 8.360 nan 0.000 0.400 161 F N 1.985 121.958 119.950 0.039 0.000 2.397 161 F HA 0.382 4.908 4.527 -0.000 0.000 0.331 161 F C 1.247 177.016 175.800 -0.051 0.000 1.090 161 F CA -0.800 57.199 58.000 -0.001 0.000 1.065 161 F CB 1.276 40.295 39.000 0.031 0.000 1.184 161 F HN 0.267 nan 8.300 nan 0.000 0.499 162 K N 1.606 122.053 120.400 0.078 0.000 2.627 162 K HA 0.072 4.392 4.320 -0.000 0.000 0.212 162 K C -0.276 176.315 176.600 -0.015 0.000 1.041 162 K CA -0.092 56.172 56.287 -0.038 0.000 1.205 162 K CB -0.657 31.725 32.500 -0.195 0.000 0.936 162 K HN 0.581 nan 8.250 nan 0.000 0.489 168 L N 1.902 122.905 121.223 -0.368 0.000 2.127 168 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 168 L C 2.137 179.109 176.870 0.169 0.000 1.089 168 L CA 1.669 56.445 54.840 -0.106 0.000 0.757 168 L CB -1.360 40.450 42.059 -0.414 0.000 0.899 168 L HN 0.712 nan 8.230 nan 0.000 0.434 169 G N 0.072 108.989 108.800 0.196 0.000 2.611 169 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.301 169 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.301 169 G C 0.179 175.238 174.900 0.265 0.000 1.233 169 G CA 0.493 45.716 45.100 0.205 0.000 0.993 169 G HN 0.383 nan 8.290 nan 0.000 0.553 170 R N 1.178 121.802 120.500 0.206 0.000 2.265 170 R HA 0.553 4.893 4.340 -0.000 0.000 0.328 170 R C -0.148 176.290 176.300 0.229 0.000 0.969 170 R CA -0.214 56.008 56.100 0.204 0.000 0.832 170 R CB 0.420 30.818 30.300 0.164 0.000 1.139 170 R HN 0.648 nan 8.270 nan 0.000 0.457 171 Q N 2.978 122.950 119.800 0.287 0.000 2.433 171 Q HA 0.424 4.764 4.340 -0.000 0.000 0.279 171 Q C -1.349 174.833 176.000 0.302 0.000 1.105 171 Q CA -1.095 54.878 55.803 0.283 0.000 0.815 171 Q CB 3.178 32.098 28.738 0.303 0.000 1.403 171 Q HN 0.384 nan 8.270 nan 0.000 0.435 172 K N 1.323 121.893 120.400 0.283 0.000 2.477 172 K HA 0.639 4.959 4.320 -0.000 0.000 0.255 172 K C -2.037 174.773 176.600 0.351 0.000 0.952 172 K CA -0.602 55.868 56.287 0.304 0.000 0.826 172 K CB 1.747 34.390 32.500 0.239 0.000 1.331 172 K HN 0.586 nan 8.250 nan 0.000 0.437 173 F N 1.172 121.241 119.950 0.200 0.000 2.588 173 F HA 0.379 4.906 4.527 -0.000 0.000 0.314 173 F C -1.461 174.445 175.800 0.176 0.000 1.134 173 F CA -0.220 57.872 58.000 0.154 0.000 0.961 173 F CB 2.409 41.485 39.000 0.125 0.000 1.239 173 F HN 0.393 nan 8.300 nan 0.000 0.448 174 T N 6.964 121.114 114.554 -0.673 0.000 2.786 174 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 174 T C -0.910 173.510 174.700 -0.467 0.000 0.992 174 T CA -0.258 61.634 62.100 -0.347 0.000 0.954 174 T CB 0.750 69.500 68.868 -0.197 0.000 0.934 174 T HN 0.471 nan 8.240 nan 0.000 0.440 180 E N 1.302 121.119 120.200 -0.638 0.000 2.568 180 E HA 0.375 4.725 4.350 -0.000 0.000 0.262 180 E C 1.276 177.753 176.600 -0.205 0.000 0.961 180 E CA 1.753 57.983 56.400 -0.283 0.000 0.945 180 E CB 0.528 30.182 29.700 -0.077 0.000 0.924 180 E HN 1.862 nan 8.360 nan 0.000 0.467 181 G N 3.585 112.355 108.800 -0.050 0.000 2.232 181 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 181 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 181 G C 0.511 175.429 174.900 0.030 0.000 0.996 181 G CA -0.041 45.063 45.100 0.006 0.000 0.626 181 G HN 0.529 nan 8.290 nan 0.000 0.509 182 N N 1.055 119.740 118.700 -0.025 0.000 2.321 182 N HA 0.390 5.130 4.740 -0.000 0.000 0.242 182 N C 1.353 177.038 175.510 0.291 0.000 1.141 182 N CA 0.405 53.498 53.050 0.072 0.000 0.864 182 N CB 0.479 38.946 38.487 -0.033 0.000 1.100 182 N HN 0.447 nan 8.380 nan 0.000 0.510 183 E N 0.930 121.342 120.200 0.353 0.000 2.114 183 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 183 E C 1.192 177.801 176.600 0.014 0.000 1.008 183 E CA 1.211 57.777 56.400 0.278 0.000 0.810 183 E CB -0.060 29.763 29.700 0.205 0.000 0.739 183 E HN 0.491 nan 8.360 nan 0.000 0.456 184 E N 0.388 120.603 120.200 0.025 0.000 2.401 184 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 184 E C 1.364 177.971 176.600 0.012 0.000 1.023 184 E CA 0.576 56.975 56.400 -0.002 0.000 0.859 184 E CB -0.057 29.726 29.700 0.137 0.000 0.780 184 E HN 0.434 nan 8.360 nan 0.000 0.523 185 E N 0.148 120.378 120.200 0.050 0.000 2.427 185 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 185 E C 1.936 178.422 176.600 -0.189 0.000 1.028 185 E CA 0.612 56.998 56.400 -0.024 0.000 0.864 185 E CB 0.167 29.972 29.700 0.176 0.000 0.813 185 E HN 0.472 nan 8.360 nan 0.000 0.514 186 I N -3.104 117.398 120.570 -0.113 0.000 4.592 186 I HA 0.051 4.221 4.170 -0.000 0.000 0.329 186 I C 1.849 177.750 176.117 -0.360 0.000 1.309 186 I CA -0.028 61.142 61.300 -0.216 0.000 1.243 186 I CB 0.297 38.253 38.000 -0.073 0.000 1.241 186 I HN -0.142 nan 8.210 nan 0.000 0.434 187 V N -0.552 119.165 119.914 -0.329 0.000 3.305 187 V HA 0.076 4.196 4.120 -0.000 0.000 0.269 187 V C 1.789 177.708 176.094 -0.291 0.000 1.157 187 V CA 1.146 63.175 62.300 -0.452 0.000 1.157 187 V CB -0.616 30.971 31.823 -0.393 0.000 0.772 187 V HN 0.513 nan 8.190 nan 0.000 0.498 188 L N 0.502 121.624 121.223 -0.169 0.000 2.556 188 L HA 0.535 4.875 4.340 -0.000 0.000 0.226 188 L C 1.669 178.476 176.870 -0.104 0.000 1.089 188 L CA 0.388 55.164 54.840 -0.106 0.000 0.864 188 L CB -0.142 41.861 42.059 -0.094 0.000 1.067 188 L HN 0.329 nan 8.230 nan 0.000 0.477 189 A N 1.269 124.026 122.820 -0.105 0.000 2.492 189 A HA 0.325 4.645 4.320 -0.000 0.000 0.254 189 A C 0.145 177.736 177.584 0.011 0.000 1.091 189 A CA 0.067 52.089 52.037 -0.025 0.000 0.768 189 A CB 0.009 18.970 19.000 -0.065 0.000 1.028 189 A HN 0.278 nan 8.150 nan 0.000 0.498 190 R N 1.197 121.658 120.500 -0.064 0.000 2.596 190 R HA 0.480 4.820 4.340 -0.000 0.000 0.267 190 R C 0.021 175.963 176.300 -0.597 0.000 1.026 190 R CA -0.610 55.364 56.100 -0.209 0.000 1.087 190 R CB 0.746 30.948 30.300 -0.163 0.000 1.132 190 R HN 0.666 nan 8.270 nan 0.000 0.531 191 T N 2.324 116.470 114.554 -0.680 0.000 2.940 191 T HA 0.175 4.525 4.350 -0.000 0.000 0.309 191 T C -0.375 174.175 174.700 -0.250 0.000 1.056 191 T CA 0.536 62.269 62.100 -0.612 0.000 1.137 191 T CB -0.034 68.720 68.868 -0.191 0.000 0.976 191 T HN 0.405 nan 8.240 nan 0.000 0.547 192 F N -0.177 119.554 119.950 -0.366 0.000 2.613 192 F HA 0.878 5.405 4.527 -0.000 0.000 0.314 192 F C -0.621 174.948 175.800 -0.384 0.000 1.075 192 F CA -1.554 56.228 58.000 -0.364 0.000 0.945 192 F CB 1.275 40.026 39.000 -0.415 0.000 1.310 192 F HN 0.675 nan 8.300 nan 0.000 0.467 193 A N 1.614 124.194 122.820 -0.400 0.000 2.572 193 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 193 A C -2.079 175.128 177.584 -0.630 0.000 1.072 193 A CA -0.770 50.961 52.037 -0.511 0.000 0.691 193 A CB 1.017 19.832 19.000 -0.308 0.000 1.291 193 A HN 0.711 nan 8.150 nan 0.000 0.404 194 F N 1.218 120.945 119.950 -0.372 0.000 2.399 194 F HA 0.300 4.827 4.527 -0.000 0.000 0.334 194 F C 1.554 177.020 175.800 -0.556 0.000 1.097 194 F CA -0.113 57.483 58.000 -0.674 0.000 1.076 194 F CB 1.456 39.482 39.000 -1.624 0.000 1.162 194 F HN 0.799 nan 8.300 nan 0.000 0.495 195 D N 1.044 121.366 120.400 -0.131 0.000 2.221 195 D HA -0.269 4.371 4.640 -0.000 0.000 0.204 195 D C 1.536 177.876 176.300 0.067 0.000 0.982 195 D CA 1.153 55.133 54.000 -0.035 0.000 0.857 195 D CB -0.881 39.971 40.800 0.087 0.000 0.934 195 D HN 0.724 nan 8.370 nan 0.000 0.475 196 W N 0.847 122.253 121.300 0.177 0.000 3.077 196 W HA 0.317 4.977 4.660 -0.000 0.000 0.245 196 W C 1.190 177.786 176.519 0.128 0.000 1.316 196 W CA -0.071 57.350 57.345 0.128 0.000 1.537 196 W CB -0.350 29.174 29.460 0.107 0.000 1.131 196 W HN -0.060 nan 8.180 nan 0.000 0.695 197 E N 0.629 120.786 120.200 -0.072 0.000 2.431 197 E HA 0.040 4.390 4.350 -0.000 0.000 0.200 197 E C 2.038 178.669 176.600 0.051 0.000 0.995 197 E CA 0.193 56.618 56.400 0.042 0.000 0.915 197 E CB -0.071 29.609 29.700 -0.033 0.000 0.930 197 E HN 0.327 nan 8.360 nan 0.000 0.496 198 I N 1.890 122.451 120.570 -0.015 0.000 2.194 198 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 198 I C 2.233 178.345 176.117 -0.008 0.000 1.093 198 I CA 1.457 62.733 61.300 -0.040 0.000 1.355 198 I CB -0.279 37.678 38.000 -0.071 0.000 1.046 198 I HN 0.131 nan 8.210 nan 0.000 0.413 199 E N -0.251 119.975 120.200 0.043 0.000 2.077 199 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 199 E C 2.059 178.691 176.600 0.054 0.000 0.989 199 E CA 1.542 57.969 56.400 0.046 0.000 0.800 199 E CB -0.269 29.475 29.700 0.073 0.000 0.746 199 E HN 0.576 nan 8.360 nan 0.000 0.452 200 H N 1.089 120.172 119.070 0.021 0.000 2.293 200 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 200 H C 1.975 177.286 175.328 -0.028 0.000 1.082 200 H CA 1.818 57.880 56.048 0.023 0.000 1.308 200 H CB -0.290 29.510 29.762 0.064 0.000 1.375 200 H HN 0.049 nan 8.280 nan 0.000 0.495 201 I N 0.390 120.806 120.570 -0.256 0.000 2.163 201 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 201 I C 2.327 178.283 176.117 -0.268 0.000 1.085 201 I CA 1.392 62.460 61.300 -0.386 0.000 1.347 201 I CB -0.275 37.553 38.000 -0.286 0.000 1.044 201 I HN 0.249 nan 8.210 nan 0.000 0.408 202 K N 0.683 120.988 120.400 -0.158 0.000 2.057 202 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 202 K C 2.109 178.643 176.600 -0.110 0.000 1.050 202 K CA 1.158 57.380 56.287 -0.107 0.000 0.935 202 K CB -0.349 32.111 32.500 -0.066 0.000 0.715 202 K HN 0.073 nan 8.250 nan 0.000 0.439 203 K N 1.170 121.501 120.400 -0.116 0.000 2.147 203 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 203 K C 1.594 178.126 176.600 -0.114 0.000 1.049 203 K CA 0.806 57.041 56.287 -0.087 0.000 0.936 203 K CB -0.160 32.315 32.500 -0.042 0.000 0.722 203 K HN 0.117 nan 8.250 nan 0.000 0.446 204 V N -2.736 117.056 119.914 -0.204 0.000 3.490 204 V HA 0.355 4.475 4.120 -0.000 0.000 0.315 204 V C 0.851 176.864 176.094 -0.135 0.000 1.284 204 V CA 0.252 62.454 62.300 -0.165 0.000 1.233 204 V CB -0.717 30.976 31.823 -0.216 0.000 1.101 204 V HN 0.314 nan 8.190 nan 0.000 0.425 205 G N 0.337 109.066 108.800 -0.118 0.000 2.179 205 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 205 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 205 G C -0.170 174.665 174.900 -0.108 0.000 1.010 205 G CA 0.906 45.948 45.100 -0.098 0.000 0.736 205 G HN 0.609 nan 8.290 nan 0.000 0.513 206 L N -1.816 119.329 121.223 -0.131 0.000 2.267 206 L HA 0.758 5.098 4.340 -0.000 0.000 0.264 206 L C 1.837 178.716 176.870 0.015 0.000 1.021 206 L CA -0.554 54.226 54.840 -0.100 0.000 0.861 206 L CB 1.107 42.989 42.059 -0.296 0.000 1.443 206 L HN 0.879 nan 8.230 nan 0.000 0.475 207 G N 0.024 108.975 108.800 0.251 0.000 2.233 207 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.270 207 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.270 207 G C 0.808 175.707 174.900 -0.001 0.000 1.011 207 G CA 0.955 46.107 45.100 0.087 0.000 0.762 207 G HN 0.694 nan 8.290 nan 0.000 0.511 208 K N -0.473 119.934 120.400 0.012 0.000 2.283 208 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 208 K C 2.354 178.941 176.600 -0.022 0.000 1.048 208 K CA 0.953 57.232 56.287 -0.012 0.000 0.948 208 K CB 0.022 32.519 32.500 -0.007 0.000 0.742 208 K HN 0.388 nan 8.250 nan 0.000 0.458 209 G N 0.690 109.470 108.800 -0.033 0.000 3.277 209 G HA2 0.106 4.066 3.960 -0.000 0.000 0.243 209 G HA3 0.106 4.066 3.960 -0.000 0.000 0.243 209 G C 0.356 175.219 174.900 -0.062 0.000 1.107 209 G CA -0.274 44.802 45.100 -0.041 0.000 0.771 209 G HN 0.228 nan 8.290 nan 0.000 0.544 210 G N 0.574 109.328 108.800 -0.077 0.000 2.441 210 G HA2 0.455 4.415 3.960 -0.000 0.000 0.243 210 G HA3 0.455 4.415 3.960 -0.000 0.000 0.243 210 G C 0.133 174.988 174.900 -0.076 0.000 1.281 210 G CA 0.802 45.847 45.100 -0.092 0.000 0.854 210 G HN 0.944 nan 8.290 nan 0.000 0.560 211 S N 0.919 116.573 115.700 -0.076 0.000 2.643 211 S HA 0.311 4.780 4.470 -0.000 0.000 0.270 211 S C 0.726 175.287 174.600 -0.064 0.000 1.166 211 S CA -0.887 57.274 58.200 -0.064 0.000 0.815 211 S CB 0.711 63.883 63.200 -0.046 0.000 1.139 211 S HN 0.360 nan 8.310 nan 0.000 0.472 212 L N 0.765 121.957 121.223 -0.052 0.000 2.456 212 L HA 0.057 4.397 4.340 -0.000 0.000 0.224 212 L C 2.103 178.947 176.870 -0.044 0.000 1.148 212 L CA 0.868 55.683 54.840 -0.043 0.000 0.825 212 L CB -0.541 41.505 42.059 -0.022 0.000 0.937 212 L HN 0.694 nan 8.230 nan 0.000 0.450 213 K N 0.548 120.922 120.400 -0.043 0.000 2.365 213 K HA -0.026 4.294 4.320 -0.000 0.000 0.197 213 K C 0.989 177.560 176.600 -0.049 0.000 1.042 213 K CA 1.020 57.283 56.287 -0.041 0.000 0.987 213 K CB 0.084 32.567 32.500 -0.029 0.000 0.779 213 K HN 0.441 nan 8.250 nan 0.000 0.484 214 N N -1.039 117.627 118.700 -0.056 0.000 2.118 214 N HA 0.012 4.752 4.740 -0.000 0.000 0.226 214 N C -0.694 174.768 175.510 -0.080 0.000 1.305 214 N CA -0.234 52.779 53.050 -0.061 0.000 0.890 214 N CB 0.997 39.452 38.487 -0.053 0.000 1.118 214 N HN -0.267 nan 8.380 nan 0.000 0.511 215 T N 0.913 115.415 114.554 -0.088 0.000 2.971 215 T HA 0.343 4.693 4.350 -0.000 0.000 0.304 215 T C -1.449 173.197 174.700 -0.091 0.000 1.038 215 T CA -0.603 61.433 62.100 -0.107 0.000 1.007 215 T CB 2.070 70.864 68.868 -0.124 0.000 1.055 215 T HN 0.116 nan 8.240 nan 0.000 0.451 216 L N 4.773 125.942 121.223 -0.089 0.000 2.295 216 L HA 0.549 4.889 4.340 -0.000 0.000 0.288 216 L C -0.757 176.073 176.870 -0.066 0.000 1.079 216 L CA -0.140 54.661 54.840 -0.064 0.000 0.830 216 L CB 0.122 42.139 42.059 -0.071 0.000 1.200 216 L HN 0.464 nan 8.230 nan 0.000 0.438 217 V N 6.917 126.817 119.914 -0.024 0.000 2.383 217 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 217 V C 0.261 176.457 176.094 0.170 0.000 1.036 217 V CA -0.484 61.806 62.300 -0.018 0.000 0.889 217 V CB 1.144 32.918 31.823 -0.082 0.000 0.985 217 V HN 0.606 nan 8.190 nan 0.000 0.459 218 L N 4.075 125.345 121.223 0.079 0.000 2.333 218 L HA 0.893 5.233 4.340 -0.000 0.000 0.269 218 L C 0.679 177.790 176.870 0.403 0.000 1.010 218 L CA -0.426 54.558 54.840 0.240 0.000 0.818 218 L CB 1.984 44.086 42.059 0.071 0.000 1.306 218 L HN 0.722 nan 8.230 nan 0.000 0.430 219 G N -0.135 108.962 108.800 0.495 0.000 2.887 219 G HA2 0.271 4.230 3.960 -0.000 0.000 0.277 219 G HA3 0.271 4.230 3.960 -0.000 0.000 0.277 219 G C 0.284 175.531 174.900 0.578 0.000 1.346 219 G CA -0.461 44.968 45.100 0.548 0.000 1.058 219 G HN 0.684 nan 8.290 nan 0.000 0.535 220 K N -0.661 120.068 120.400 0.550 0.000 2.103 220 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 220 K C 0.910 177.760 176.600 0.417 0.000 1.048 220 K CA 2.206 58.747 56.287 0.424 0.000 0.930 220 K CB 0.090 32.733 32.500 0.239 0.000 0.716 220 K HN 0.602 nan 8.250 nan 0.000 0.444 221 D N -0.936 119.693 120.400 0.381 0.000 2.516 221 D HA 0.015 4.655 4.640 -0.000 0.000 0.241 221 D C -0.330 176.039 176.300 0.115 0.000 1.246 221 D CA -0.305 53.894 54.000 0.330 0.000 0.808 221 D CB 0.230 41.117 40.800 0.146 0.000 1.147 221 D HN 0.265 nan 8.370 nan 0.000 0.527 222 K N -0.424 120.065 120.400 0.147 0.000 2.378 222 K HA 0.707 5.027 4.320 -0.000 0.000 0.244 222 K C -1.088 175.495 176.600 -0.028 0.000 1.039 222 K CA -1.021 55.202 56.287 -0.106 0.000 0.863 222 K CB 2.587 34.913 32.500 -0.291 0.000 1.326 222 K HN -0.177 nan 8.250 nan 0.000 0.460 223 V N 2.433 122.241 119.914 -0.178 0.000 2.380 223 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 223 V C -0.267 175.751 176.094 -0.127 0.000 1.015 223 V CA -0.685 61.581 62.300 -0.057 0.000 0.834 223 V CB 0.522 32.313 31.823 -0.053 0.000 1.009 223 V HN 0.767 nan 8.190 nan 0.000 0.428 224 Y N 1.775 122.082 120.300 0.011 0.000 2.242 224 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 224 Y C 1.407 177.291 175.900 -0.026 0.000 1.137 224 Y CA 0.596 58.693 58.100 -0.005 0.000 1.181 224 Y CB -0.178 38.280 38.460 -0.003 0.000 0.989 224 Y HN 0.586 nan 8.280 nan 0.000 0.527 225 N N 2.734 121.499 118.700 0.108 0.000 2.412 225 N HA -0.039 4.701 4.740 -0.000 0.000 0.258 225 N C -1.654 173.852 175.510 -0.007 0.000 1.236 225 N CA -0.616 52.452 53.050 0.030 0.000 0.882 225 N CB 0.199 38.681 38.487 -0.008 0.000 1.066 225 N HN 0.106 nan 8.380 nan 0.000 0.465 226 P HA -0.188 nan 4.420 nan 0.000 0.220 226 P C 0.684 177.954 177.300 -0.050 0.000 1.148 226 P CA 1.174 64.256 63.100 -0.030 0.000 0.803 226 P CB 0.300 31.987 31.700 -0.023 0.000 0.782 227 E N 0.562 120.727 120.200 -0.058 0.000 2.482 227 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 227 E C 1.133 177.676 176.600 -0.095 0.000 1.047 227 E CA 0.850 57.201 56.400 -0.080 0.000 0.869 227 E CB -0.971 28.674 29.700 -0.092 0.000 0.836 227 E HN 0.193 nan 8.360 nan 0.000 0.520 228 G N 1.424 110.174 108.800 -0.083 0.000 2.697 228 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.240 228 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.240 228 G C -0.230 174.606 174.900 -0.107 0.000 1.346 228 G CA 0.060 45.105 45.100 -0.091 0.000 0.887 228 G HN 0.253 nan 8.290 nan 0.000 0.569 229 L N 0.238 121.396 121.223 -0.108 0.000 2.395 229 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 229 L C 2.067 178.813 176.870 -0.206 0.000 1.133 229 L CA -0.569 54.194 54.840 -0.128 0.000 0.812 229 L CB 0.915 42.926 42.059 -0.079 0.000 1.125 229 L HN 0.710 nan 8.230 nan 0.000 0.452 230 R N 1.487 121.801 120.500 -0.309 0.000 2.119 230 R HA 0.046 4.385 4.340 -0.000 0.000 0.222 230 R C -0.640 175.168 176.300 -0.819 0.000 1.088 230 R CA 1.044 56.779 56.100 -0.608 0.000 0.984 230 R CB 0.100 29.936 30.300 -0.773 0.000 0.884 230 R HN 0.459 nan 8.270 nan 0.000 0.447 231 Y N -0.660 119.569 120.300 -0.119 0.000 2.544 231 Y HA 0.069 4.619 4.550 -0.000 0.000 0.342 231 Y C 0.841 176.693 175.900 -0.081 0.000 1.062 231 Y CA -1.200 56.841 58.100 -0.098 0.000 1.023 231 Y CB 1.139 39.523 38.460 -0.127 0.000 1.308 231 Y HN -0.134 nan 8.280 nan 0.000 0.457 232 E N 0.915 121.182 120.200 0.110 0.000 2.267 232 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 232 E C -0.099 176.539 176.600 0.064 0.000 0.998 232 E CA 1.844 58.289 56.400 0.074 0.000 0.830 232 E CB -0.274 29.474 29.700 0.080 0.000 0.751 232 E HN 0.808 nan 8.360 nan 0.000 0.491 233 N N 0.390 119.126 118.700 0.061 0.000 2.328 233 N HA 0.032 4.772 4.740 -0.000 0.000 0.247 233 N C 1.034 176.490 175.510 -0.091 0.000 1.165 233 N CA 0.056 53.109 53.050 0.005 0.000 0.873 233 N CB 0.381 38.911 38.487 0.072 0.000 1.125 233 N HN 0.216 nan 8.380 nan 0.000 0.513 234 E N 0.909 121.078 120.200 -0.052 0.000 2.114 234 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 234 E C -0.889 175.587 176.600 -0.207 0.000 1.008 234 E CA 1.516 57.881 56.400 -0.057 0.000 0.810 234 E CB -0.443 29.241 29.700 -0.026 0.000 0.739 234 E HN 0.311 nan 8.360 nan 0.000 0.456 235 P HA -0.175 nan 4.420 nan 0.000 0.215 235 P C 1.632 178.759 177.300 -0.289 0.000 1.157 235 P CA 2.062 64.672 63.100 -0.817 0.000 0.868 235 P CB -0.134 30.662 31.700 -1.507 0.000 0.788 236 V N -2.263 117.593 119.914 -0.096 0.000 2.548 236 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 236 V C 2.169 178.258 176.094 -0.009 0.000 1.055 236 V CA 1.332 63.691 62.300 0.098 0.000 1.065 236 V CB -1.320 30.713 31.823 0.350 0.000 0.681 236 V HN -0.024 nan 8.190 nan 0.000 0.462 237 R N -0.148 120.234 120.500 -0.196 0.000 2.096 237 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 237 R C 2.389 178.596 176.300 -0.154 0.000 1.127 237 R CA 1.965 57.819 56.100 -0.410 0.000 0.968 237 R CB -0.623 29.243 30.300 -0.724 0.000 0.861 237 R HN 0.708 nan 8.270 nan 0.000 0.440 238 H N 1.101 120.094 119.070 -0.128 0.000 2.389 238 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 238 H C 1.815 177.173 175.328 0.051 0.000 1.081 238 H CA 1.373 57.423 56.048 0.003 0.000 1.345 238 H CB 0.276 30.090 29.762 0.087 0.000 1.393 238 H HN -0.137 nan 8.280 nan 0.000 0.520 239 K N 0.053 120.421 120.400 -0.053 0.000 2.097 239 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 239 K C 2.237 178.672 176.600 -0.276 0.000 1.049 239 K CA 0.995 57.069 56.287 -0.355 0.000 0.933 239 K CB -0.479 31.296 32.500 -1.208 0.000 0.717 239 K HN 0.235 nan 8.250 nan 0.000 0.442 240 V N 0.996 120.844 119.914 -0.109 0.000 2.358 240 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 240 V C 2.106 178.162 176.094 -0.064 0.000 1.047 240 V CA 1.548 63.868 62.300 0.033 0.000 1.035 240 V CB -0.537 31.411 31.823 0.209 0.000 0.658 240 V HN 0.139 nan 8.190 nan 0.000 0.452 241 F N 1.479 121.267 119.950 -0.270 0.000 2.126 241 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 241 F C 2.182 177.828 175.800 -0.258 0.000 1.096 241 F CA 2.028 59.829 58.000 -0.331 0.000 1.255 241 F CB -0.400 38.329 39.000 -0.451 0.000 0.997 241 F HN 0.218 nan 8.300 nan 0.000 0.479 242 D N 0.240 120.474 120.400 -0.278 0.000 2.097 242 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 242 D C 2.284 178.514 176.300 -0.117 0.000 0.989 242 D CA 1.331 55.239 54.000 -0.153 0.000 0.827 242 D CB -0.653 40.107 40.800 -0.067 0.000 0.966 242 D HN 0.324 nan 8.370 nan 0.000 0.456 243 L N 0.995 122.141 121.223 -0.128 0.000 2.083 243 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 243 L C 2.068 178.849 176.870 -0.148 0.000 1.083 243 L CA 1.317 56.100 54.840 -0.095 0.000 0.752 243 L CB -0.567 41.462 42.059 -0.050 0.000 0.899 243 L HN 0.011 nan 8.230 nan 0.000 0.433 244 I N -0.596 119.843 120.570 -0.218 0.000 2.394 244 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 244 I C 2.363 178.426 176.117 -0.090 0.000 1.136 244 I CA 1.098 62.258 61.300 -0.232 0.000 1.425 244 I CB -0.918 36.839 38.000 -0.406 0.000 1.079 244 I HN 0.435 nan 8.210 nan 0.000 0.425 245 G N 0.325 109.016 108.800 -0.182 0.000 2.394 245 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 245 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 245 G C 1.262 176.181 174.900 0.033 0.000 1.165 245 G CA 0.568 45.619 45.100 -0.081 0.000 0.784 245 G HN 0.254 nan 8.290 nan 0.000 0.535 246 D N 0.536 120.947 120.400 0.018 0.000 2.178 246 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 246 D C 2.579 178.889 176.300 0.017 0.000 0.974 246 D CA 0.317 54.341 54.000 0.040 0.000 0.841 246 D CB -0.140 40.705 40.800 0.075 0.000 0.953 246 D HN 0.263 nan 8.370 nan 0.000 0.478 247 L N -0.077 121.137 121.223 -0.014 0.000 2.191 247 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 247 L C 2.240 179.110 176.870 -0.000 0.000 1.103 247 L CA 0.668 55.480 54.840 -0.047 0.000 0.769 247 L CB -0.313 41.672 42.059 -0.124 0.000 0.908 247 L HN 0.065 nan 8.230 nan 0.000 0.438 248 Y N 0.521 120.717 120.300 -0.174 0.000 2.574 248 Y HA -0.110 4.440 4.550 -0.000 0.000 0.294 248 Y C 2.058 177.854 175.900 -0.173 0.000 1.142 248 Y CA 0.585 58.480 58.100 -0.342 0.000 1.314 248 Y CB -0.386 37.888 38.460 -0.310 0.000 0.991 248 Y HN 0.138 nan 8.280 nan 0.000 0.555 249 L N -0.667 120.565 121.223 0.014 0.000 2.633 249 L HA -0.176 4.163 4.340 -0.000 0.000 0.235 249 L C 1.894 178.776 176.870 0.019 0.000 1.163 249 L CA 0.412 55.252 54.840 0.000 0.000 0.859 249 L CB -0.398 41.696 42.059 0.059 0.000 0.973 249 L HN 0.174 nan 8.230 nan 0.000 0.451 250 L N -0.437 120.755 121.223 -0.051 0.000 2.465 250 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 250 L C 1.695 178.540 176.870 -0.042 0.000 1.145 250 L CA 0.877 55.639 54.840 -0.129 0.000 0.834 250 L CB -0.286 41.482 42.059 -0.485 0.000 0.944 250 L HN 0.512 nan 8.230 nan 0.000 0.451 251 G N -0.651 108.106 108.800 -0.071 0.000 2.213 251 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.226 251 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.226 251 G C 0.223 175.086 174.900 -0.061 0.000 0.992 251 G CA 0.117 45.166 45.100 -0.085 0.000 0.632 251 G HN 0.474 nan 8.290 nan 0.000 0.511 252 S N -1.183 114.561 115.700 0.075 0.000 2.587 252 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 252 S C -3.478 171.311 174.600 0.315 0.000 1.154 252 S CA -1.040 57.282 58.200 0.205 0.000 0.824 252 S CB 2.231 65.517 63.200 0.143 0.000 1.118 252 S HN 0.124 nan 8.310 nan 0.000 0.462 253 P HA 0.213 nan 4.420 nan 0.000 0.265 253 P C -0.907 176.697 177.300 0.506 0.000 1.187 253 P CA -0.125 63.130 63.100 0.258 0.000 0.766 253 P CB 0.302 32.173 31.700 0.285 0.000 0.820 254 V N 4.802 125.107 119.914 0.651 0.000 2.532 254 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 254 V C 0.261 176.641 176.094 0.476 0.000 1.041 254 V CA -0.376 62.267 62.300 0.572 0.000 0.926 254 V CB 1.610 33.736 31.823 0.505 0.000 0.992 254 V HN 0.360 nan 8.190 nan 0.000 0.457 255 K N 3.271 123.918 120.400 0.411 0.000 2.483 255 K HA 0.782 5.102 4.320 -0.000 0.000 0.256 255 K C -0.036 176.722 176.600 0.264 0.000 0.961 255 K CA -0.157 56.274 56.287 0.240 0.000 0.873 255 K CB 1.614 34.157 32.500 0.071 0.000 1.107 255 K HN 1.046 nan 8.250 nan 0.000 0.432 256 G N 1.348 110.317 108.800 0.282 0.000 2.387 256 G HA2 0.189 4.148 3.960 -0.000 0.000 0.294 256 G HA3 0.189 4.148 3.960 -0.000 0.000 0.294 256 G C -1.723 173.229 174.900 0.086 0.000 1.509 256 G CA -0.807 44.356 45.100 0.106 0.000 0.806 256 G HN 0.267 nan 8.290 nan 0.000 0.546 257 K N 0.356 120.651 120.400 -0.175 0.000 2.265 257 K HA 0.697 5.017 4.320 -0.000 0.000 0.267 257 K C -1.323 175.143 176.600 -0.224 0.000 0.994 257 K CA -0.619 55.645 56.287 -0.040 0.000 0.860 257 K CB 0.659 33.141 32.500 -0.030 0.000 1.099 257 K HN 0.234 nan 8.250 nan 0.000 0.448 258 F N 3.438 123.475 119.950 0.144 0.000 2.532 258 F HA 0.350 4.877 4.527 -0.000 0.000 0.321 258 F C -0.726 175.195 175.800 0.201 0.000 1.089 258 F CA -0.924 57.170 58.000 0.157 0.000 0.926 258 F CB 1.340 40.422 39.000 0.137 0.000 1.168 258 F HN 0.397 nan 8.300 nan 0.000 0.459 259 Y N 1.820 122.260 120.300 0.235 0.000 2.329 259 Y HA 0.574 5.124 4.550 -0.000 0.000 0.328 259 Y C -0.963 175.022 175.900 0.142 0.000 0.992 259 Y CA -0.822 57.371 58.100 0.156 0.000 1.151 259 Y CB 1.675 40.183 38.460 0.080 0.000 1.150 259 Y HN 0.516 nan 8.280 nan 0.000 0.450 260 S N 7.358 122.685 115.700 -0.622 0.000 2.498 260 S HA 0.522 4.992 4.470 -0.000 0.000 0.317 260 S C -1.717 172.326 174.600 -0.929 0.000 1.090 260 S CA -0.454 57.410 58.200 -0.559 0.000 1.089 260 S CB 0.190 63.294 63.200 -0.159 0.000 0.997 260 S HN 0.546 nan 8.310 nan 0.000 0.470 261 F N 6.027 125.497 119.950 -0.800 0.000 2.332 261 F HA 0.539 5.066 4.527 -0.000 0.000 0.368 261 F C 0.915 176.462 175.800 -0.422 0.000 1.110 261 F CA -0.652 56.991 58.000 -0.595 0.000 1.087 261 F CB 0.247 39.110 39.000 -0.229 0.000 1.235 261 F HN 0.903 nan 8.300 nan 0.000 0.470 262 R N 2.392 122.283 120.500 -1.016 0.000 3.875 262 R HA -0.195 4.145 4.340 -0.000 0.000 0.321 262 R C 0.646 176.816 176.300 -0.216 0.000 1.196 262 R CA 0.585 56.309 56.100 -0.627 0.000 0.868 262 R CB -2.083 27.737 30.300 -0.800 0.000 1.333 262 R HN 0.830 nan 8.270 nan 0.000 0.522 263 G N -0.197 108.521 108.800 -0.137 0.000 2.606 263 G HA2 0.520 4.480 3.960 -0.000 0.000 0.252 263 G HA3 0.520 4.480 3.960 -0.000 0.000 0.252 263 G C 0.423 175.409 174.900 0.144 0.000 1.206 263 G CA 0.276 45.406 45.100 0.050 0.000 0.861 263 G HN 0.285 nan 8.290 nan 0.000 0.561 264 G N -1.870 106.947 108.800 0.027 0.000 2.866 264 G HA2 0.442 4.402 3.960 -0.000 0.000 0.289 264 G HA3 0.442 4.402 3.960 -0.000 0.000 0.289 264 G C 0.450 175.295 174.900 -0.091 0.000 1.396 264 G CA -0.411 44.645 45.100 -0.073 0.000 0.848 264 G HN 0.483 nan 8.290 nan 0.000 0.515 265 H N 0.078 119.145 119.070 -0.005 0.000 2.353 265 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 265 H C 2.852 178.156 175.328 -0.039 0.000 1.103 265 H CA 1.949 57.983 56.048 -0.023 0.000 1.293 265 H CB -0.276 29.464 29.762 -0.037 0.000 1.372 265 H HN 0.324 nan 8.280 nan 0.000 0.501 266 S N 0.590 116.321 115.700 0.052 0.000 2.359 266 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 266 S C 2.288 176.894 174.600 0.009 0.000 1.035 266 S CA 0.953 59.153 58.200 -0.000 0.000 1.018 266 S CB -0.373 62.804 63.200 -0.038 0.000 0.876 266 S HN 0.135 nan 8.310 nan 0.000 0.448 267 L N 2.479 123.709 121.223 0.010 0.000 2.093 267 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 267 L C 1.653 178.541 176.870 0.031 0.000 1.085 267 L CA 1.455 56.306 54.840 0.018 0.000 0.755 267 L CB -0.904 41.165 42.059 0.016 0.000 0.904 267 L HN 0.134 nan 8.230 nan 0.000 0.435 268 N N -0.741 117.981 118.700 0.037 0.000 2.084 268 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 268 N C 1.877 177.406 175.510 0.032 0.000 1.030 268 N CA 1.679 54.753 53.050 0.041 0.000 0.849 268 N CB -0.548 37.969 38.487 0.050 0.000 1.012 268 N HN 0.229 nan 8.380 nan 0.000 0.423 269 V N 1.345 121.279 119.914 0.035 0.000 2.515 269 V HA -0.155 3.964 4.120 -0.000 0.000 0.250 269 V C 2.385 178.476 176.094 -0.006 0.000 1.058 269 V CA 1.252 63.562 62.300 0.017 0.000 1.064 269 V CB -0.412 31.425 31.823 0.022 0.000 0.675 269 V HN 0.346 nan 8.190 nan 0.000 0.461 270 K N 0.027 120.428 120.400 0.002 0.000 2.057 270 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 270 K C 2.174 178.772 176.600 -0.004 0.000 1.049 270 K CA 1.775 58.059 56.287 -0.004 0.000 0.931 270 K CB -0.229 32.275 32.500 0.007 0.000 0.714 270 K HN 0.357 nan 8.250 nan 0.000 0.440 271 L N 0.948 122.183 121.223 0.020 0.000 2.017 271 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 271 L C 2.016 178.895 176.870 0.015 0.000 1.073 271 L CA 1.421 56.290 54.840 0.047 0.000 0.745 271 L CB -0.455 41.665 42.059 0.101 0.000 0.894 271 L HN -0.001 nan 8.230 nan 0.000 0.432 272 V N -0.024 119.873 119.914 -0.029 0.000 2.287 272 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 272 V C 2.624 178.571 176.094 -0.245 0.000 1.053 272 V CA 2.256 64.486 62.300 -0.118 0.000 1.027 272 V CB -0.683 31.075 31.823 -0.107 0.000 0.646 272 V HN 0.487 nan 8.190 nan 0.000 0.447 273 K N -0.690 119.564 120.400 -0.243 0.000 2.147 273 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 273 K C 2.201 178.700 176.600 -0.168 0.000 1.049 273 K CA 1.109 57.203 56.287 -0.322 0.000 0.936 273 K CB -0.137 32.258 32.500 -0.175 0.000 0.722 273 K HN 0.400 nan 8.250 nan 0.000 0.446 274 E N 1.005 121.161 120.200 -0.073 0.000 2.072 274 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 274 E C 2.110 178.722 176.600 0.020 0.000 0.982 274 E CA 0.814 57.206 56.400 -0.013 0.000 0.803 274 E CB -0.104 29.605 29.700 0.015 0.000 0.755 274 E HN 0.272 nan 8.360 nan 0.000 0.453 275 L N 0.488 121.732 121.223 0.036 0.000 2.046 275 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 275 L C 2.528 179.514 176.870 0.194 0.000 1.077 275 L CA 1.226 56.154 54.840 0.146 0.000 0.747 275 L CB -0.484 41.673 42.059 0.164 0.000 0.896 275 L HN 0.062 nan 8.230 nan 0.000 0.432 276 A N -0.076 122.753 122.820 0.015 0.000 1.902 276 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 276 A C 2.316 179.956 177.584 0.093 0.000 1.181 276 A CA 1.672 53.740 52.037 0.051 0.000 0.623 276 A CB -0.335 18.532 19.000 -0.222 0.000 0.818 276 A HN 0.308 nan 8.150 nan 0.000 0.443 277 K N -0.079 120.339 120.400 0.030 0.000 1.978 277 K HA -0.174 4.146 4.320 -0.000 0.000 0.214 277 K C 2.146 178.784 176.600 0.064 0.000 1.049 277 K CA 1.840 58.153 56.287 0.043 0.000 0.939 277 K CB -0.275 32.236 32.500 0.019 0.000 0.721 277 K HN 0.424 nan 8.250 nan 0.000 0.441 278 K N 0.988 121.429 120.400 0.068 0.000 2.015 278 K HA -0.186 4.133 4.320 -0.000 0.000 0.216 278 K C 1.343 177.984 176.600 0.069 0.000 1.052 278 K CA 1.512 57.837 56.287 0.064 0.000 0.937 278 K CB -0.137 32.403 32.500 0.068 0.000 0.719 278 K HN 0.250 nan 8.250 nan 0.000 0.446 279 Q N 0.000 119.865 119.800 0.108 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 279 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481