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 3ngz_1_A DATA FIRST_RESID 8 DATA SEQUENCE TGLCDRFRGF YPVVIDVETA GFNAKTDALL EIAAITLKMD EQGWLMPDTT DATA SEQUENCE LHFHVEPFVG ANLQPEALAF NGIDPNDPDR GAVSGYEALH EIFKVVRKGI DATA SEQUENCE KASGCNRAIM VAHNANFDHS FMMAAAERAS LKRNPFHPFA TFDTAALAGL DATA SEQUENCE ALGQTVLSKA CQTAGMDFDS TQAHSALYDT ERTAVLFCEI VNRWKRLGGW DATA SEQUENCE PLSAAEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.697 174.700 -0.006 0.000 1.109 8 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 8 T CB 0.000 68.823 68.868 -0.074 0.000 0.612 9 G N 1.042 109.854 108.800 0.020 0.000 2.400 9 G HA2 0.570 4.529 3.960 -0.002 0.000 0.301 9 G HA3 0.570 4.529 3.960 -0.002 0.000 0.301 9 G C 0.818 175.744 174.900 0.043 0.000 1.154 9 G CA -0.725 44.395 45.100 0.035 0.000 0.852 9 G HN 0.239 nan 8.290 nan 0.000 0.511 10 L N 2.722 123.987 121.223 0.071 0.000 2.042 10 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 10 L C 2.880 179.827 176.870 0.127 0.000 1.076 10 L CA 2.654 57.557 54.840 0.104 0.000 0.749 10 L CB -0.576 41.583 42.059 0.166 0.000 0.893 10 L HN 0.716 nan 8.230 nan 0.000 0.432 11 C N -2.006 117.368 119.300 0.122 0.000 2.432 11 C HA -0.027 4.432 4.460 -0.002 0.000 0.282 11 C C 2.095 177.135 174.990 0.083 0.000 1.388 11 C CA 0.338 59.426 59.018 0.117 0.000 1.777 11 C CB -1.340 26.450 27.740 0.082 0.000 1.882 11 C HN 0.558 nan 8.230 nan 0.000 0.520 12 D N 0.944 121.383 120.400 0.065 0.000 2.234 12 D HA -0.066 4.573 4.640 -0.002 0.000 0.205 12 D C 2.300 178.644 176.300 0.073 0.000 0.962 12 D CA 0.927 54.973 54.000 0.076 0.000 0.855 12 D CB -0.410 40.441 40.800 0.085 0.000 0.951 12 D HN 0.453 nan 8.370 nan 0.000 0.500 13 R N 0.436 120.895 120.500 -0.067 0.000 2.075 13 R HA -0.044 4.294 4.340 -0.002 0.000 0.232 13 R C 0.562 176.483 176.300 -0.631 0.000 1.126 13 R CA 1.053 56.874 56.100 -0.465 0.000 0.963 13 R CB -0.419 29.392 30.300 -0.815 0.000 0.858 13 R HN 0.095 nan 8.270 nan 0.000 0.435 14 F N 1.366 121.387 119.950 0.118 0.000 2.739 14 F HA 0.278 4.803 4.527 -0.003 0.000 0.345 14 F C -0.151 175.738 175.800 0.149 0.000 1.373 14 F CA -0.955 57.172 58.000 0.212 0.000 1.160 14 F CB 0.492 39.736 39.000 0.406 0.000 1.137 14 F HN -0.068 nan 8.300 nan 0.000 0.524 15 R N -0.604 120.002 120.500 0.177 0.000 3.211 15 R HA -0.208 4.130 4.340 -0.002 0.000 0.240 15 R C 0.785 177.020 176.300 -0.109 0.000 0.915 15 R CA 0.631 56.750 56.100 0.031 0.000 0.621 15 R CB -2.866 27.436 30.300 0.003 0.000 1.008 15 R HN 0.964 nan 8.270 nan 0.000 0.471 16 G N -3.003 105.796 108.800 -0.001 0.000 2.176 16 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.253 16 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.253 16 G C -0.063 174.836 174.900 -0.002 0.000 0.979 16 G CA -0.028 45.053 45.100 -0.032 0.000 0.641 16 G HN 0.377 nan 8.290 nan 0.000 0.530 17 F N 0.483 120.518 119.950 0.143 0.000 2.467 17 F HA 0.517 5.042 4.527 -0.003 0.000 0.362 17 F C 0.605 176.497 175.800 0.153 0.000 1.090 17 F CA -1.473 56.571 58.000 0.073 0.000 1.202 17 F CB 0.494 39.454 39.000 -0.066 0.000 1.113 17 F HN 0.150 nan 8.300 nan 0.000 0.541 18 Y N 6.855 127.257 120.300 0.170 0.000 2.535 18 Y HA 0.354 4.902 4.550 -0.003 0.000 0.349 18 Y C -2.334 173.563 175.900 -0.005 0.000 0.992 18 Y CA -3.389 54.759 58.100 0.080 0.000 1.248 18 Y CB 0.299 38.755 38.460 -0.006 0.000 1.124 18 Y HN 0.314 nan 8.280 nan 0.000 0.520 19 P HA 0.119 nan 4.420 nan 0.000 0.282 19 P C -1.186 175.926 177.300 -0.312 0.000 1.262 19 P CA 0.120 63.061 63.100 -0.265 0.000 0.773 19 P CB 1.708 33.331 31.700 -0.130 0.000 0.879 20 V N 4.863 124.677 119.914 -0.166 0.000 2.443 20 V HA 0.177 4.296 4.120 -0.002 0.000 0.293 20 V C 0.364 176.482 176.094 0.041 0.000 1.021 20 V CA -0.887 61.406 62.300 -0.012 0.000 0.848 20 V CB 2.095 34.031 31.823 0.188 0.000 0.998 20 V HN 0.261 nan 8.190 nan 0.000 0.424 21 V N 6.184 126.102 119.914 0.007 0.000 2.530 21 V HA 0.438 4.557 4.120 -0.002 0.000 0.282 21 V C 0.012 176.145 176.094 0.066 0.000 1.048 21 V CA -0.096 62.204 62.300 -0.000 0.000 0.997 21 V CB 1.116 32.942 31.823 0.005 0.000 0.987 21 V HN 0.571 nan 8.190 nan 0.000 0.477 22 I N 3.603 124.207 120.570 0.058 0.000 2.647 22 I HA 0.546 4.714 4.170 -0.002 0.000 0.295 22 I C -0.853 175.316 176.117 0.086 0.000 1.078 22 I CA -0.472 60.871 61.300 0.071 0.000 1.048 22 I CB 2.149 40.162 38.000 0.020 0.000 1.239 22 I HN 0.689 nan 8.210 nan 0.000 0.421 23 D N 3.634 124.095 120.400 0.102 0.000 2.819 23 D HA 0.638 5.277 4.640 -0.002 0.000 0.232 23 D C -1.139 175.235 176.300 0.123 0.000 1.160 23 D CA -0.294 53.781 54.000 0.126 0.000 0.858 23 D CB 2.444 43.323 40.800 0.131 0.000 1.610 23 D HN 0.375 nan 8.370 nan 0.000 0.481 24 V N 0.257 120.249 119.914 0.130 0.000 2.864 24 V HA 0.810 4.928 4.120 -0.002 0.000 0.314 24 V C -0.805 175.344 176.094 0.093 0.000 1.073 24 V CA -0.647 61.703 62.300 0.084 0.000 0.956 24 V CB 2.007 33.831 31.823 0.000 0.000 1.023 24 V HN 0.487 nan 8.190 nan 0.000 0.435 25 E N 2.023 122.250 120.200 0.046 0.000 2.238 25 E HA 0.720 5.068 4.350 -0.002 0.000 0.267 25 E C -0.408 176.145 176.600 -0.078 0.000 0.887 25 E CA -0.263 56.153 56.400 0.027 0.000 0.769 25 E CB 2.313 32.046 29.700 0.054 0.000 1.187 25 E HN 1.129 nan 8.360 nan 0.000 0.416 26 T N -2.834 111.642 114.554 -0.131 0.000 2.865 26 T HA 0.649 4.998 4.350 -0.002 0.000 0.294 26 T C 0.005 174.622 174.700 -0.139 0.000 1.119 26 T CA -0.693 61.265 62.100 -0.237 0.000 1.007 26 T CB 1.589 70.073 68.868 -0.640 0.000 1.225 26 T HN 0.266 nan 8.240 nan 0.000 0.515 27 A N 0.024 122.789 122.820 -0.091 0.000 2.532 27 A HA 0.776 5.095 4.320 -0.002 0.000 0.273 27 A C 1.049 178.582 177.584 -0.085 0.000 1.342 27 A CA 0.351 52.342 52.037 -0.077 0.000 0.929 27 A CB -1.249 17.716 19.000 -0.059 0.000 1.051 27 A HN 1.845 nan 8.150 nan 0.000 0.521 28 G N -2.104 106.613 108.800 -0.137 0.000 2.352 28 G HA2 0.273 4.232 3.960 -0.002 0.000 0.283 28 G HA3 0.273 4.232 3.960 -0.002 0.000 0.283 28 G C -0.334 174.528 174.900 -0.063 0.000 1.308 28 G CA -0.559 44.416 45.100 -0.208 0.000 0.892 28 G HN 0.068 nan 8.290 nan 0.000 0.504 29 F N 0.656 120.787 119.950 0.303 0.000 2.746 29 F HA 0.373 4.900 4.527 -0.001 0.000 0.297 29 F C 1.370 177.420 175.800 0.416 0.000 1.113 29 F CA -0.335 57.927 58.000 0.437 0.000 1.367 29 F CB 0.480 39.632 39.000 0.253 0.000 1.111 29 F HN 0.268 nan 8.300 nan 0.000 0.590 30 N N 1.055 120.014 118.700 0.431 0.000 2.420 30 N HA 0.249 4.987 4.740 -0.002 0.000 0.249 30 N C 0.974 176.399 175.510 -0.141 0.000 1.033 30 N CA 0.314 53.461 53.050 0.161 0.000 0.944 30 N CB 1.555 40.116 38.487 0.124 0.000 1.113 30 N HN 0.127 nan 8.380 nan 0.000 0.502 31 A N 4.555 126.981 122.820 -0.656 0.000 2.019 31 A HA -0.108 4.210 4.320 -0.002 0.000 0.219 31 A C 1.964 179.169 177.584 -0.631 0.000 1.164 31 A CA 1.265 52.429 52.037 -1.454 0.000 0.644 31 A CB -0.021 18.274 19.000 -1.174 0.000 0.805 31 A HN 0.718 nan 8.150 nan 0.000 0.449 32 K N -0.948 119.271 120.400 -0.302 0.000 2.116 32 K HA -0.061 4.258 4.320 -0.002 0.000 0.203 32 K C 1.915 178.503 176.600 -0.019 0.000 1.052 32 K CA 1.694 57.886 56.287 -0.159 0.000 0.952 32 K CB -0.067 32.374 32.500 -0.098 0.000 0.729 32 K HN 0.691 nan 8.250 nan 0.000 0.446 33 T N -1.943 112.650 114.554 0.065 0.000 2.969 33 T HA 0.096 4.444 4.350 -0.002 0.000 0.250 33 T C 0.296 175.156 174.700 0.266 0.000 1.021 33 T CA -0.367 61.850 62.100 0.195 0.000 1.003 33 T CB 0.208 69.143 68.868 0.110 0.000 1.040 33 T HN -0.166 nan 8.240 nan 0.000 0.492 34 D N 2.201 122.752 120.400 0.252 0.000 2.225 34 D HA 0.632 5.271 4.640 -0.002 0.000 0.249 34 D C 0.004 176.505 176.300 0.334 0.000 1.052 34 D CA -0.382 53.762 54.000 0.240 0.000 0.909 34 D CB 1.533 42.501 40.800 0.280 0.000 1.186 34 D HN 0.457 nan 8.370 nan 0.000 0.431 35 A N 1.394 124.257 122.820 0.071 0.000 2.462 35 A HA 0.248 4.567 4.320 -0.002 0.000 0.243 35 A C -0.133 177.564 177.584 0.188 0.000 1.076 35 A CA -0.290 51.768 52.037 0.035 0.000 0.773 35 A CB 0.136 19.045 19.000 -0.152 0.000 1.010 35 A HN 0.483 nan 8.150 nan 0.000 0.493 36 L N 2.434 123.814 121.223 0.262 0.000 2.305 36 L HA 0.449 4.788 4.340 -0.002 0.000 0.281 36 L C 0.378 177.293 176.870 0.075 0.000 1.085 36 L CA 0.326 55.258 54.840 0.154 0.000 0.813 36 L CB 0.631 42.809 42.059 0.197 0.000 1.157 36 L HN 0.724 nan 8.230 nan 0.000 0.436 37 L N 2.804 124.039 121.223 0.020 0.000 2.653 37 L HA 0.427 4.765 4.340 -0.002 0.000 0.230 37 L C 0.200 177.093 176.870 0.040 0.000 1.055 37 L CA -0.005 54.840 54.840 0.008 0.000 0.880 37 L CB 0.286 42.321 42.059 -0.040 0.000 1.195 37 L HN 0.611 nan 8.230 nan 0.000 0.492 38 E N 0.241 120.480 120.200 0.065 0.000 2.390 38 E HA 0.588 4.937 4.350 -0.002 0.000 0.277 38 E C -1.417 175.272 176.600 0.148 0.000 0.939 38 E CA -0.508 55.980 56.400 0.147 0.000 0.769 38 E CB 3.633 33.419 29.700 0.144 0.000 1.251 38 E HN -0.060 nan 8.360 nan 0.000 0.450 39 I N 1.065 121.763 120.570 0.214 0.000 2.722 39 I HA 0.655 4.823 4.170 -0.002 0.000 0.292 39 I C -1.872 174.393 176.117 0.247 0.000 1.267 39 I CA -0.405 61.010 61.300 0.192 0.000 1.036 39 I CB 1.505 39.593 38.000 0.147 0.000 1.281 39 I HN 0.713 nan 8.210 nan 0.000 0.423 40 A N 5.365 128.298 122.820 0.190 0.000 2.413 40 A HA 1.008 5.327 4.320 -0.002 0.000 0.307 40 A C -1.427 176.252 177.584 0.157 0.000 1.087 40 A CA -0.313 51.831 52.037 0.178 0.000 0.750 40 A CB 1.895 20.986 19.000 0.151 0.000 1.296 40 A HN 1.051 nan 8.150 nan 0.000 0.423 41 A N 0.985 123.898 122.820 0.156 0.000 2.427 41 A HA 0.732 5.050 4.320 -0.002 0.000 0.298 41 A C -1.235 176.430 177.584 0.135 0.000 1.036 41 A CA -0.237 51.897 52.037 0.161 0.000 0.701 41 A CB 0.843 19.974 19.000 0.220 0.000 1.250 41 A HN 0.762 nan 8.150 nan 0.000 0.412 42 I N 2.773 123.412 120.570 0.116 0.000 2.439 42 I HA 0.325 4.493 4.170 -0.002 0.000 0.285 42 I C 0.606 176.768 176.117 0.075 0.000 1.021 42 I CA -0.486 60.870 61.300 0.093 0.000 1.091 42 I CB 2.373 40.417 38.000 0.074 0.000 1.242 42 I HN 0.811 nan 8.210 nan 0.000 0.439 43 T N 4.759 119.362 114.554 0.080 0.000 2.882 43 T HA 0.698 5.047 4.350 -0.002 0.000 0.287 43 T C -0.241 174.459 174.700 -0.000 0.000 1.014 43 T CA -0.536 61.575 62.100 0.018 0.000 1.049 43 T CB 1.312 70.264 68.868 0.139 0.000 1.001 43 T HN 0.344 nan 8.240 nan 0.000 0.525 44 L N 1.009 122.173 121.223 -0.099 0.000 2.301 44 L HA 0.737 5.076 4.340 -0.002 0.000 0.264 44 L C -0.018 176.872 176.870 0.032 0.000 1.016 44 L CA -1.296 53.548 54.840 0.006 0.000 0.821 44 L CB 2.064 44.164 42.059 0.068 0.000 1.346 44 L HN 0.896 nan 8.230 nan 0.000 0.429 45 K N 0.875 121.333 120.400 0.095 0.000 2.509 45 K HA 0.724 5.042 4.320 -0.002 0.000 0.266 45 K C -1.568 175.105 176.600 0.122 0.000 0.987 45 K CA -0.887 55.471 56.287 0.119 0.000 0.868 45 K CB 2.683 35.255 32.500 0.120 0.000 1.421 45 K HN 0.446 nan 8.250 nan 0.000 0.444 46 M N 2.530 122.200 119.600 0.115 0.000 2.383 46 M HA 0.189 4.668 4.480 -0.002 0.000 0.325 46 M C -0.952 175.408 176.300 0.100 0.000 1.092 46 M CA -0.758 54.604 55.300 0.105 0.000 0.961 46 M CB 1.928 34.568 32.600 0.067 0.000 1.672 46 M HN 0.877 nan 8.290 nan 0.000 0.438 47 D N 1.269 121.744 120.400 0.125 0.000 2.414 47 D HA -0.005 4.634 4.640 -0.002 0.000 0.259 47 D C 0.779 177.124 176.300 0.076 0.000 1.269 47 D CA -0.211 53.860 54.000 0.118 0.000 1.028 47 D CB 0.316 41.218 40.800 0.171 0.000 1.093 47 D HN 0.741 nan 8.370 nan 0.000 0.545 48 E N -1.233 119.010 120.200 0.072 0.000 2.268 48 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 48 E C 1.205 177.810 176.600 0.008 0.000 0.995 48 E CA 0.836 57.260 56.400 0.039 0.000 0.836 48 E CB -0.263 29.463 29.700 0.042 0.000 0.763 48 E HN 0.288 nan 8.360 nan 0.000 0.491 49 Q N -0.073 119.740 119.800 0.022 0.000 2.403 49 Q HA 0.188 4.526 4.340 -0.002 0.000 0.203 49 Q C 1.027 176.807 176.000 -0.366 0.000 0.932 49 Q CA 0.865 56.617 55.803 -0.085 0.000 0.945 49 Q CB 0.998 29.792 28.738 0.094 0.000 1.045 49 Q HN 0.519 nan 8.270 nan 0.000 0.511 50 G N -1.038 107.610 108.800 -0.253 0.000 2.141 50 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.231 50 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.231 50 G C -0.578 174.113 174.900 -0.349 0.000 0.984 50 G CA -0.406 44.518 45.100 -0.293 0.000 0.660 50 G HN 0.250 nan 8.290 nan 0.000 0.525 51 W N -0.421 120.898 121.300 0.031 0.000 2.261 51 W HA 0.682 5.341 4.660 -0.003 0.000 0.323 51 W C 0.458 176.993 176.519 0.025 0.000 1.243 51 W CA -1.095 56.264 57.345 0.022 0.000 1.210 51 W CB 0.814 30.286 29.460 0.020 0.000 1.149 51 W HN 0.188 nan 8.180 nan 0.000 0.562 52 L N 6.095 127.476 121.223 0.265 0.000 2.289 52 L HA 0.623 4.962 4.340 -0.002 0.000 0.285 52 L C -0.090 176.877 176.870 0.161 0.000 1.049 52 L CA -0.741 54.201 54.840 0.170 0.000 0.804 52 L CB 0.526 42.655 42.059 0.117 0.000 1.195 52 L HN 0.547 nan 8.230 nan 0.000 0.428 53 M N 3.534 123.221 119.600 0.144 0.000 2.644 53 M HA 0.672 5.150 4.480 -0.002 0.000 0.273 53 M C -2.824 173.543 176.300 0.112 0.000 1.253 53 M CA -1.916 53.456 55.300 0.119 0.000 0.852 53 M CB 1.706 34.369 32.600 0.104 0.000 1.708 53 M HN 0.172 nan 8.290 nan 0.000 0.471 54 P HA 0.204 nan 4.420 nan 0.000 0.269 54 P C -1.082 176.266 177.300 0.081 0.000 1.209 54 P CA 0.306 63.457 63.100 0.086 0.000 0.776 54 P CB 0.741 32.483 31.700 0.071 0.000 0.876 55 D N 0.635 121.084 120.400 0.081 0.000 2.931 55 D HA 0.089 4.727 4.640 -0.002 0.000 0.241 55 D C -0.260 176.090 176.300 0.083 0.000 1.494 55 D CA 0.839 54.892 54.000 0.088 0.000 1.260 55 D CB -0.015 40.849 40.800 0.108 0.000 0.953 55 D HN 0.177 nan 8.370 nan 0.000 0.240 56 T N 0.301 114.912 114.554 0.095 0.000 2.837 56 T HA 0.590 4.939 4.350 -0.002 0.000 0.285 56 T C -0.495 174.258 174.700 0.087 0.000 0.984 56 T CA -0.297 61.856 62.100 0.089 0.000 1.049 56 T CB 1.542 70.469 68.868 0.100 0.000 0.947 56 T HN 0.014 nan 8.240 nan 0.000 0.472 57 T N 3.955 118.554 114.554 0.076 0.000 2.829 57 T HA 0.678 5.027 4.350 -0.002 0.000 0.280 57 T C -0.559 174.175 174.700 0.057 0.000 0.999 57 T CA -0.604 61.547 62.100 0.085 0.000 0.983 57 T CB 0.562 69.487 68.868 0.094 0.000 0.968 57 T HN 0.326 nan 8.240 nan 0.000 0.446 58 L N 3.573 124.823 121.223 0.046 0.000 2.393 58 L HA 0.726 5.065 4.340 -0.002 0.000 0.260 58 L C -0.881 175.901 176.870 -0.147 0.000 1.002 58 L CA -1.203 53.551 54.840 -0.143 0.000 0.818 58 L CB 2.242 44.286 42.059 -0.025 0.000 1.369 58 L HN 0.893 nan 8.230 nan 0.000 0.412 59 H N -0.278 118.472 119.070 -0.533 0.000 3.085 59 H HA 0.723 5.277 4.556 -0.003 0.000 0.356 59 H C -1.846 173.033 175.328 -0.749 0.000 1.178 59 H CA -0.842 54.964 56.048 -0.404 0.000 1.214 59 H CB 1.327 30.970 29.762 -0.198 0.000 1.881 59 H HN 0.285 nan 8.280 nan 0.000 0.538 60 F N 0.718 120.744 119.950 0.127 0.000 2.596 60 F HA 0.329 4.854 4.527 -0.003 0.000 0.311 60 F C -0.550 175.379 175.800 0.214 0.000 1.116 60 F CA -0.926 57.124 58.000 0.083 0.000 0.957 60 F CB 2.013 41.039 39.000 0.044 0.000 1.250 60 F HN 0.584 nan 8.300 nan 0.000 0.444 61 H N 1.878 121.096 119.070 0.246 0.000 2.580 61 H HA 0.545 5.100 4.556 -0.002 0.000 0.322 61 H C -0.567 174.851 175.328 0.149 0.000 1.082 61 H CA -0.619 55.525 56.048 0.160 0.000 1.383 61 H CB 1.415 31.244 29.762 0.111 0.000 1.450 61 H HN 0.259 nan 8.280 nan 0.000 0.505 62 V N 3.276 123.317 119.914 0.211 0.000 2.459 62 V HA 0.109 4.227 4.120 -0.002 0.000 0.295 62 V C 0.498 176.644 176.094 0.087 0.000 1.029 62 V CA -0.999 61.380 62.300 0.131 0.000 0.874 62 V CB 1.705 33.590 31.823 0.104 0.000 0.985 62 V HN 0.691 nan 8.190 nan 0.000 0.438 63 E N 6.927 127.173 120.200 0.077 0.000 2.360 63 E HA 0.267 4.615 4.350 -0.002 0.000 0.269 63 E C -2.506 174.120 176.600 0.043 0.000 1.022 63 E CA -1.421 55.009 56.400 0.050 0.000 0.887 63 E CB 0.921 30.650 29.700 0.049 0.000 0.990 63 E HN 0.413 nan 8.360 nan 0.000 0.426 64 P HA 0.031 nan 4.420 nan 0.000 0.267 64 P C -0.762 176.499 177.300 -0.065 0.000 1.205 64 P CA 0.049 63.102 63.100 -0.077 0.000 0.765 64 P CB -0.024 31.590 31.700 -0.144 0.000 0.828 65 F N 2.295 122.253 119.950 0.014 0.000 2.545 65 F HA 0.197 4.722 4.527 -0.003 0.000 0.348 65 F C 0.021 175.824 175.800 0.005 0.000 1.163 65 F CA -1.160 56.845 58.000 0.009 0.000 1.331 65 F CB -0.402 38.603 39.000 0.008 0.000 1.138 65 F HN 0.011 nan 8.300 nan 0.000 0.602 66 V N 3.829 123.875 119.914 0.219 0.000 2.493 66 V HA 0.337 4.455 4.120 -0.002 0.000 0.292 66 V C 1.087 177.283 176.094 0.171 0.000 1.016 66 V CA 1.069 63.437 62.300 0.113 0.000 1.097 66 V CB -0.143 31.738 31.823 0.097 0.000 0.947 66 V HN 1.385 nan 8.190 nan 0.000 0.479 67 G N 3.773 112.586 108.800 0.020 0.000 2.176 67 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.232 67 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.232 67 G C 0.402 175.258 174.900 -0.074 0.000 0.986 67 G CA 0.066 45.193 45.100 0.044 0.000 0.643 67 G HN 1.479 nan 8.290 nan 0.000 0.522 68 A N 0.095 122.607 122.820 -0.514 0.000 2.462 68 A HA 0.525 4.843 4.320 -0.002 0.000 0.243 68 A C 0.631 178.008 177.584 -0.345 0.000 1.076 68 A CA 0.535 52.015 52.037 -0.927 0.000 0.773 68 A CB 0.221 18.294 19.000 -1.545 0.000 1.010 68 A HN 0.676 nan 8.150 nan 0.000 0.493 69 N N 1.638 120.224 118.700 -0.189 0.000 2.524 69 N HA 0.373 5.112 4.740 -0.002 0.000 0.283 69 N C -1.367 174.087 175.510 -0.093 0.000 1.142 69 N CA -0.367 52.631 53.050 -0.086 0.000 0.984 69 N CB 0.458 38.941 38.487 -0.006 0.000 1.155 69 N HN 0.449 nan 8.380 nan 0.000 0.467 70 L N 3.239 124.420 121.223 -0.070 0.000 2.406 70 L HA 0.269 4.607 4.340 -0.002 0.000 0.270 70 L C -0.396 176.450 176.870 -0.040 0.000 0.982 70 L CA -0.608 54.194 54.840 -0.062 0.000 0.843 70 L CB 1.518 43.533 42.059 -0.073 0.000 1.225 70 L HN 0.567 nan 8.230 nan 0.000 0.412 71 Q N 4.135 123.913 119.800 -0.037 0.000 2.295 71 Q HA 0.214 4.553 4.340 -0.002 0.000 0.259 71 Q C -1.496 174.483 176.000 -0.034 0.000 0.976 71 Q CA -1.603 54.183 55.803 -0.029 0.000 0.923 71 Q CB 1.617 30.330 28.738 -0.040 0.000 1.185 71 Q HN 0.315 nan 8.270 nan 0.000 0.410 72 P HA -0.216 nan 4.420 nan 0.000 0.216 72 P C 1.088 178.380 177.300 -0.013 0.000 1.153 72 P CA 1.088 64.178 63.100 -0.016 0.000 0.858 72 P CB 0.388 32.084 31.700 -0.006 0.000 0.789 73 E N -0.122 120.075 120.200 -0.006 0.000 2.153 73 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 73 E C 1.838 178.435 176.600 -0.006 0.000 0.988 73 E CA 1.466 57.871 56.400 0.008 0.000 0.811 73 E CB -0.478 29.237 29.700 0.024 0.000 0.746 73 E HN 0.091 nan 8.360 nan 0.000 0.466 74 A N 1.061 123.840 122.820 -0.067 0.000 1.898 74 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 74 A C 2.446 180.013 177.584 -0.028 0.000 1.181 74 A CA 1.026 52.999 52.037 -0.106 0.000 0.620 74 A CB -0.610 18.275 19.000 -0.192 0.000 0.819 74 A HN 0.282 nan 8.150 nan 0.000 0.442 75 L N -0.727 120.471 121.223 -0.041 0.000 2.046 75 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 75 L C 3.047 179.888 176.870 -0.048 0.000 1.077 75 L CA 1.065 55.876 54.840 -0.048 0.000 0.747 75 L CB -0.653 41.377 42.059 -0.048 0.000 0.896 75 L HN 0.426 nan 8.230 nan 0.000 0.432 76 A N -0.200 122.607 122.820 -0.022 0.000 1.972 76 A HA -0.244 4.074 4.320 -0.002 0.000 0.219 76 A C 2.148 179.707 177.584 -0.041 0.000 1.169 76 A CA 1.390 53.413 52.037 -0.023 0.000 0.635 76 A CB -0.669 18.334 19.000 0.006 0.000 0.810 76 A HN 0.414 nan 8.150 nan 0.000 0.446 77 F N 2.478 122.330 119.950 -0.164 0.000 2.098 77 F HA -0.155 4.371 4.527 -0.001 0.000 0.294 77 F C 1.883 177.388 175.800 -0.493 0.000 1.107 77 F CA 1.972 59.831 58.000 -0.235 0.000 1.234 77 F CB -0.231 38.653 39.000 -0.194 0.000 1.002 77 F HN 0.423 nan 8.300 nan 0.000 0.472 78 N N -0.257 118.215 118.700 -0.379 0.000 2.398 78 N HA 0.156 4.895 4.740 -0.002 0.000 0.188 78 N C 1.430 176.736 175.510 -0.340 0.000 1.122 78 N CA 0.864 53.562 53.050 -0.587 0.000 0.866 78 N CB -0.183 38.222 38.487 -0.136 0.000 0.970 78 N HN 0.456 nan 8.380 nan 0.000 0.462 79 G N 0.021 108.681 108.800 -0.233 0.000 2.184 79 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.264 79 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.264 79 G C -0.127 174.719 174.900 -0.090 0.000 0.975 79 G CA 0.351 45.374 45.100 -0.127 0.000 0.642 79 G HN 0.424 nan 8.290 nan 0.000 0.536 80 I N 1.163 121.675 120.570 -0.096 0.000 2.441 80 I HA 0.308 4.476 4.170 -0.002 0.000 0.287 80 I C -0.157 175.914 176.117 -0.078 0.000 1.049 80 I CA -0.300 60.943 61.300 -0.095 0.000 1.381 80 I CB 1.141 39.077 38.000 -0.106 0.000 1.409 80 I HN 0.037 nan 8.210 nan 0.000 0.523 81 D N 8.919 129.276 120.400 -0.071 0.000 2.464 81 D HA 0.299 4.937 4.640 -0.002 0.000 0.243 81 D C -1.868 174.402 176.300 -0.051 0.000 1.104 81 D CA -2.304 51.664 54.000 -0.053 0.000 0.883 81 D CB 1.664 42.440 40.800 -0.039 0.000 1.050 81 D HN 0.141 nan 8.370 nan 0.000 0.524 82 P HA -0.016 nan 4.420 nan 0.000 0.225 82 P C 0.739 178.024 177.300 -0.026 0.000 1.148 82 P CA 0.536 63.610 63.100 -0.043 0.000 0.779 82 P CB 0.334 32.004 31.700 -0.050 0.000 0.780 83 N N -0.588 118.097 118.700 -0.025 0.000 2.461 83 N HA -0.050 4.689 4.740 -0.002 0.000 0.188 83 N C 0.262 175.768 175.510 -0.008 0.000 1.134 83 N CA 0.537 53.578 53.050 -0.016 0.000 0.878 83 N CB -0.278 38.198 38.487 -0.019 0.000 0.972 83 N HN 0.178 nan 8.380 nan 0.000 0.456 84 D N 2.048 122.444 120.400 -0.007 0.000 2.336 84 D HA 0.071 4.710 4.640 -0.002 0.000 0.249 84 D C -1.517 174.793 176.300 0.017 0.000 1.213 84 D CA -1.882 52.120 54.000 0.003 0.000 0.870 84 D CB 1.397 42.197 40.800 0.000 0.000 1.076 84 D HN 0.097 nan 8.370 nan 0.000 0.483 85 P HA 0.018 nan 4.420 nan 0.000 0.242 85 P C 0.057 177.377 177.300 0.034 0.000 1.197 85 P CA 0.289 63.403 63.100 0.024 0.000 0.765 85 P CB 0.541 32.251 31.700 0.016 0.000 0.936 86 D N 0.191 120.612 120.400 0.036 0.000 2.325 86 D HA 0.023 4.661 4.640 -0.002 0.000 0.225 86 D C 1.744 178.088 176.300 0.074 0.000 1.096 86 D CA 0.197 54.223 54.000 0.044 0.000 0.844 86 D CB -0.031 40.788 40.800 0.032 0.000 0.925 86 D HN 0.423 nan 8.370 nan 0.000 0.513 87 R N -0.094 120.466 120.500 0.100 0.000 2.310 87 R HA 0.195 4.534 4.340 -0.002 0.000 0.202 87 R C 1.177 177.635 176.300 0.262 0.000 0.933 87 R CA 0.502 56.724 56.100 0.204 0.000 1.054 87 R CB -0.280 30.113 30.300 0.154 0.000 0.985 87 R HN -0.093 nan 8.270 nan 0.000 0.489 88 G N 0.933 109.815 108.800 0.136 0.000 2.305 88 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.287 88 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.287 88 G C 0.236 175.217 174.900 0.136 0.000 1.036 88 G CA 0.235 45.393 45.100 0.097 0.000 0.887 88 G HN 0.716 nan 8.290 nan 0.000 0.505 89 A N -1.035 121.879 122.820 0.157 0.000 2.407 89 A HA 0.815 5.133 4.320 -0.002 0.000 0.248 89 A C 0.850 178.509 177.584 0.125 0.000 1.082 89 A CA 0.368 52.508 52.037 0.171 0.000 0.785 89 A CB 1.001 20.078 19.000 0.128 0.000 1.020 89 A HN 1.972 nan 8.150 nan 0.000 0.489 90 V N 0.126 120.118 119.914 0.129 0.000 3.113 90 V HA 0.854 4.973 4.120 -0.002 0.000 0.316 90 V C 0.337 176.457 176.094 0.043 0.000 1.125 90 V CA -0.228 62.118 62.300 0.076 0.000 1.026 90 V CB 1.184 33.047 31.823 0.067 0.000 1.080 90 V HN 1.405 nan 8.190 nan 0.000 0.444 91 S N 0.821 116.536 115.700 0.026 0.000 2.584 91 S HA 0.381 4.850 4.470 -0.002 0.000 0.270 91 S C 1.385 175.982 174.600 -0.004 0.000 1.346 91 S CA 0.188 58.409 58.200 0.035 0.000 1.018 91 S CB 0.761 63.994 63.200 0.055 0.000 0.899 91 S HN 1.840 nan 8.310 nan 0.000 0.542 92 G N 0.650 109.463 108.800 0.022 0.000 2.442 92 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 92 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 92 G C 1.093 175.936 174.900 -0.095 0.000 1.141 92 G CA 1.051 46.132 45.100 -0.033 0.000 0.763 92 G HN 0.918 nan 8.290 nan 0.000 0.554 93 Y N 1.512 121.736 120.300 -0.126 0.000 2.128 93 Y HA -0.214 4.334 4.550 -0.002 0.000 0.284 93 Y C 2.764 178.563 175.900 -0.168 0.000 1.154 93 Y CA 2.430 60.449 58.100 -0.135 0.000 1.149 93 Y CB -0.106 38.292 38.460 -0.103 0.000 0.976 93 Y HN 0.316 nan 8.280 nan 0.000 0.505 94 E N 0.594 120.792 120.200 -0.004 0.000 2.072 94 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 94 E C 2.203 178.528 176.600 -0.458 0.000 0.985 94 E CA 1.488 57.813 56.400 -0.125 0.000 0.801 94 E CB -0.638 29.040 29.700 -0.038 0.000 0.750 94 E HN 0.512 nan 8.360 nan 0.000 0.452 95 A N 0.245 122.676 122.820 -0.648 0.000 1.845 95 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 95 A C 2.204 179.334 177.584 -0.757 0.000 1.195 95 A CA 1.689 52.995 52.037 -1.218 0.000 0.616 95 A CB -0.872 17.640 19.000 -0.812 0.000 0.832 95 A HN 0.324 nan 8.150 nan 0.000 0.443 96 L N -1.019 119.861 121.223 -0.571 0.000 2.093 96 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 96 L C 2.504 178.900 176.870 -0.790 0.000 1.085 96 L CA 1.844 56.259 54.840 -0.709 0.000 0.755 96 L CB -0.802 40.778 42.059 -0.798 0.000 0.904 96 L HN 0.617 nan 8.230 nan 0.000 0.435 97 H N -0.353 118.280 119.070 -0.730 0.000 2.352 97 H HA -0.220 4.334 4.556 -0.002 0.000 0.299 97 H C 2.099 177.271 175.328 -0.260 0.000 1.097 97 H CA 2.013 57.730 56.048 -0.553 0.000 1.311 97 H CB 0.465 29.779 29.762 -0.747 0.000 1.377 97 H HN 0.350 nan 8.280 nan 0.000 0.504 98 E N 0.700 120.806 120.200 -0.156 0.000 2.107 98 E HA -0.064 4.284 4.350 -0.002 0.000 0.191 98 E C 2.539 179.168 176.600 0.049 0.000 0.982 98 E CA 0.975 57.371 56.400 -0.007 0.000 0.809 98 E CB -0.348 29.417 29.700 0.108 0.000 0.756 98 E HN 0.562 nan 8.360 nan 0.000 0.459 99 I N -0.167 120.423 120.570 0.034 0.000 2.179 99 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 99 I C 2.060 178.358 176.117 0.301 0.000 1.088 99 I CA 1.101 62.512 61.300 0.185 0.000 1.357 99 I CB -0.365 37.747 38.000 0.186 0.000 1.051 99 I HN 0.149 nan 8.210 nan 0.000 0.409 100 F N 1.011 120.960 119.950 -0.002 0.000 2.171 100 F HA -0.251 4.275 4.527 -0.003 0.000 0.300 100 F C 2.719 178.457 175.800 -0.103 0.000 1.090 100 F CA 0.822 58.801 58.000 -0.034 0.000 1.293 100 F CB -0.229 38.714 39.000 -0.095 0.000 1.013 100 F HN 0.057 nan 8.300 nan 0.000 0.486 101 K N 0.870 121.288 120.400 0.030 0.000 2.026 101 K HA -0.143 4.175 4.320 -0.002 0.000 0.208 101 K C 1.882 178.488 176.600 0.010 0.000 1.048 101 K CA 1.335 57.596 56.287 -0.043 0.000 0.929 101 K CB -0.208 32.234 32.500 -0.096 0.000 0.713 101 K HN 0.052 nan 8.250 nan 0.000 0.439 102 V N 0.901 120.851 119.914 0.060 0.000 2.407 102 V HA -0.206 3.912 4.120 -0.002 0.000 0.248 102 V C 2.333 178.467 176.094 0.067 0.000 1.055 102 V CA 1.385 63.730 62.300 0.075 0.000 1.049 102 V CB -0.062 31.831 31.823 0.117 0.000 0.662 102 V HN 0.166 nan 8.190 nan 0.000 0.455 103 V N -0.141 119.826 119.914 0.088 0.000 2.307 103 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 103 V C 2.584 178.577 176.094 -0.170 0.000 1.045 103 V CA 1.932 64.250 62.300 0.030 0.000 1.024 103 V CB -0.751 31.081 31.823 0.015 0.000 0.651 103 V HN 0.460 nan 8.190 nan 0.000 0.449 104 R N 0.107 120.521 120.500 -0.143 0.000 2.091 104 R HA -0.210 4.128 4.340 -0.002 0.000 0.238 104 R C 2.434 178.619 176.300 -0.190 0.000 1.136 104 R CA 1.723 57.712 56.100 -0.184 0.000 0.959 104 R CB -0.374 29.850 30.300 -0.127 0.000 0.856 104 R HN 0.462 nan 8.270 nan 0.000 0.437 105 K N 0.236 120.558 120.400 -0.130 0.000 2.057 105 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 105 K C 2.089 178.589 176.600 -0.165 0.000 1.049 105 K CA 1.602 57.825 56.287 -0.106 0.000 0.931 105 K CB -0.234 32.240 32.500 -0.043 0.000 0.714 105 K HN 0.256 nan 8.250 nan 0.000 0.440 106 G N 1.252 109.907 108.800 -0.241 0.000 2.402 106 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.216 106 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.216 106 G C 1.502 175.925 174.900 -0.796 0.000 1.162 106 G CA 0.738 45.604 45.100 -0.391 0.000 0.777 106 G HN 0.246 nan 8.290 nan 0.000 0.539 107 I N 0.548 120.555 120.570 -0.938 0.000 2.179 107 I HA -0.177 3.992 4.170 -0.002 0.000 0.242 107 I C 2.709 178.636 176.117 -0.317 0.000 1.088 107 I CA 1.694 62.583 61.300 -0.684 0.000 1.357 107 I CB -0.160 37.564 38.000 -0.460 0.000 1.051 107 I HN 0.194 nan 8.210 nan 0.000 0.409 108 K N 1.437 121.694 120.400 -0.238 0.000 2.002 108 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 108 K C 2.194 178.734 176.600 -0.100 0.000 1.048 108 K CA 1.678 57.884 56.287 -0.135 0.000 0.930 108 K CB -0.217 32.219 32.500 -0.106 0.000 0.714 108 K HN 0.259 nan 8.250 nan 0.000 0.438 109 A N 0.691 123.449 122.820 -0.102 0.000 1.978 109 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 109 A C 2.071 179.643 177.584 -0.019 0.000 1.170 109 A CA 2.224 54.233 52.037 -0.046 0.000 0.636 109 A CB -0.626 18.358 19.000 -0.026 0.000 0.810 109 A HN 0.592 nan 8.150 nan 0.000 0.448 110 S N -2.508 113.174 115.700 -0.029 0.000 2.535 110 S HA 0.401 4.870 4.470 -0.002 0.000 0.214 110 S C 1.298 175.915 174.600 0.028 0.000 0.980 110 S CA 1.028 59.253 58.200 0.041 0.000 0.907 110 S CB -0.115 63.172 63.200 0.144 0.000 0.790 110 S HN 1.961 nan 8.310 nan 0.000 0.510 111 G N 0.610 109.400 108.800 -0.017 0.000 2.160 111 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.244 111 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.244 111 G C 0.201 175.098 174.900 -0.004 0.000 1.022 111 G CA -0.084 45.008 45.100 -0.014 0.000 0.741 111 G HN 0.624 nan 8.290 nan 0.000 0.508 112 C N -0.323 118.971 119.300 -0.009 0.000 2.396 112 C HA 0.569 5.028 4.460 -0.002 0.000 0.359 112 C C 1.815 176.785 174.990 -0.032 0.000 1.307 112 C CA 0.269 59.297 59.018 0.017 0.000 2.392 112 C CB 1.217 29.017 27.740 0.101 0.000 2.245 112 C HN 0.781 nan 8.230 nan 0.000 0.615 113 N N -0.142 118.540 118.700 -0.030 0.000 2.407 113 N HA 0.152 4.890 4.740 -0.002 0.000 0.182 113 N C -0.115 175.373 175.510 -0.037 0.000 1.079 113 N CA 0.089 53.108 53.050 -0.053 0.000 0.882 113 N CB 0.173 38.616 38.487 -0.073 0.000 1.106 113 N HN 0.660 nan 8.380 nan 0.000 0.461 114 R N -0.834 119.685 120.500 0.031 0.000 2.692 114 R HA 0.724 5.063 4.340 -0.002 0.000 0.269 114 R C -1.595 174.778 176.300 0.122 0.000 1.030 114 R CA -0.715 55.420 56.100 0.059 0.000 0.882 114 R CB 1.414 31.803 30.300 0.149 0.000 1.250 114 R HN 0.124 nan 8.270 nan 0.000 0.465 115 A N 1.604 124.370 122.820 -0.090 0.000 2.316 115 A HA 0.686 5.005 4.320 -0.002 0.000 0.284 115 A C -0.584 176.870 177.584 -0.217 0.000 1.115 115 A CA -0.445 51.458 52.037 -0.223 0.000 0.812 115 A CB 0.476 18.995 19.000 -0.801 0.000 1.064 115 A HN 0.690 nan 8.150 nan 0.000 0.489 116 I N 2.081 122.493 120.570 -0.264 0.000 2.498 116 I HA 0.423 4.592 4.170 -0.002 0.000 0.290 116 I C -0.200 175.805 176.117 -0.187 0.000 1.032 116 I CA -0.908 60.137 61.300 -0.425 0.000 1.073 116 I CB 1.522 38.868 38.000 -1.090 0.000 1.251 116 I HN 0.853 nan 8.210 nan 0.000 0.426 117 M N 8.072 127.681 119.600 0.016 0.000 2.188 117 M HA 0.354 4.833 4.480 -0.002 0.000 0.354 117 M C -1.593 174.630 176.300 -0.129 0.000 1.342 117 M CA -0.148 55.197 55.300 0.076 0.000 1.117 117 M CB 0.791 33.437 32.600 0.078 0.000 1.670 117 M HN 0.408 nan 8.290 nan 0.000 0.466 118 V N 5.532 125.360 119.914 -0.142 0.000 2.398 118 V HA 0.897 5.016 4.120 -0.002 0.000 0.286 118 V C -0.107 175.930 176.094 -0.095 0.000 1.026 118 V CA -0.377 61.787 62.300 -0.227 0.000 0.868 118 V CB 0.733 32.241 31.823 -0.525 0.000 0.982 118 V HN 1.000 nan 8.190 nan 0.000 0.443 119 A N 3.289 126.086 122.820 -0.037 0.000 2.608 119 A HA 0.670 4.989 4.320 -0.002 0.000 0.292 119 A C -1.490 176.146 177.584 0.087 0.000 1.066 119 A CA -0.702 51.368 52.037 0.054 0.000 0.676 119 A CB 1.171 20.221 19.000 0.084 0.000 1.277 119 A HN 0.887 nan 8.150 nan 0.000 0.413 120 H N 2.042 121.144 119.070 0.054 0.000 2.652 120 H HA 0.438 4.993 4.556 -0.002 0.000 0.298 120 H C 0.047 175.412 175.328 0.062 0.000 1.076 120 H CA 0.688 56.766 56.048 0.049 0.000 1.360 120 H CB 0.157 29.947 29.762 0.046 0.000 1.421 120 H HN 0.617 nan 8.280 nan 0.000 0.464 121 N N 3.235 121.859 118.700 -0.127 0.000 2.708 121 N HA -0.195 4.544 4.740 -0.002 0.000 0.255 121 N C 0.708 176.277 175.510 0.098 0.000 1.046 121 N CA 0.700 53.742 53.050 -0.013 0.000 0.715 121 N CB -1.086 37.419 38.487 0.029 0.000 0.895 121 N HN 0.775 nan 8.380 nan 0.000 0.545 122 A N 0.592 123.449 122.820 0.060 0.000 2.024 122 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 122 A C 2.071 179.746 177.584 0.151 0.000 1.164 122 A CA 1.760 53.856 52.037 0.098 0.000 0.643 122 A CB -0.284 18.736 19.000 0.033 0.000 0.806 122 A HN 0.705 nan 8.150 nan 0.000 0.451 123 N N -1.050 117.729 118.700 0.131 0.000 2.094 123 N HA -0.229 4.510 4.740 -0.002 0.000 0.191 123 N C 1.718 177.379 175.510 0.253 0.000 1.023 123 N CA 1.848 54.988 53.050 0.150 0.000 0.857 123 N CB -0.301 38.253 38.487 0.112 0.000 1.013 123 N HN 0.501 nan 8.380 nan 0.000 0.426 124 F N 1.783 121.824 119.950 0.153 0.000 2.043 124 F HA -0.224 4.301 4.527 -0.003 0.000 0.297 124 F C 1.768 177.745 175.800 0.295 0.000 1.121 124 F CA 2.282 60.424 58.000 0.237 0.000 1.199 124 F CB -0.426 38.693 39.000 0.199 0.000 0.968 124 F HN 0.098 nan 8.300 nan 0.000 0.478 125 D N -1.470 119.131 120.400 0.335 0.000 2.144 125 D HA -0.229 4.409 4.640 -0.002 0.000 0.199 125 D C 2.230 178.588 176.300 0.096 0.000 0.984 125 D CA 1.456 55.565 54.000 0.180 0.000 0.834 125 D CB -0.433 40.481 40.800 0.190 0.000 0.955 125 D HN 0.401 nan 8.370 nan 0.000 0.465 126 H N 0.561 119.647 119.070 0.026 0.000 2.293 126 H HA -0.069 4.486 4.556 -0.002 0.000 0.300 126 H C 1.928 177.232 175.328 -0.041 0.000 1.082 126 H CA 1.593 57.622 56.048 -0.032 0.000 1.308 126 H CB 0.045 29.800 29.762 -0.012 0.000 1.375 126 H HN 0.016 nan 8.280 nan 0.000 0.495 127 S N 0.202 115.961 115.700 0.099 0.000 2.368 127 S HA -0.184 4.284 4.470 -0.002 0.000 0.226 127 S C 2.092 176.554 174.600 -0.229 0.000 1.044 127 S CA 1.726 59.888 58.200 -0.064 0.000 1.062 127 S CB -0.602 62.535 63.200 -0.105 0.000 0.931 127 S HN 0.316 nan 8.310 nan 0.000 0.440 128 F N 1.042 120.851 119.950 -0.236 0.000 2.102 128 F HA -0.027 4.498 4.527 -0.003 0.000 0.298 128 F C 2.503 178.190 175.800 -0.187 0.000 1.105 128 F CA 1.295 59.157 58.000 -0.230 0.000 1.239 128 F CB -0.386 38.430 39.000 -0.307 0.000 0.991 128 F HN 0.154 nan 8.300 nan 0.000 0.474 129 M N -0.764 118.807 119.600 -0.048 0.000 2.117 129 M HA -0.242 4.236 4.480 -0.002 0.000 0.262 129 M C 2.152 178.354 176.300 -0.165 0.000 1.065 129 M CA 1.488 56.709 55.300 -0.131 0.000 1.114 129 M CB -0.072 32.386 32.600 -0.237 0.000 1.361 129 M HN 0.095 nan 8.290 nan 0.000 0.408 130 M N 0.011 119.463 119.600 -0.246 0.000 2.086 130 M HA -0.132 4.347 4.480 -0.002 0.000 0.261 130 M C 2.430 178.648 176.300 -0.137 0.000 1.067 130 M CA 1.882 57.062 55.300 -0.200 0.000 1.116 130 M CB -1.634 30.823 32.600 -0.239 0.000 1.348 130 M HN 0.436 nan 8.290 nan 0.000 0.407 131 A N 0.153 122.869 122.820 -0.174 0.000 1.902 131 A HA -0.027 4.291 4.320 -0.002 0.000 0.217 131 A C 2.417 179.891 177.584 -0.183 0.000 1.181 131 A CA 2.190 54.110 52.037 -0.195 0.000 0.623 131 A CB -0.905 17.927 19.000 -0.279 0.000 0.818 131 A HN 0.493 nan 8.150 nan 0.000 0.443 132 A N -0.245 122.491 122.820 -0.141 0.000 1.930 132 A HA 0.195 4.513 4.320 -0.002 0.000 0.217 132 A C 2.486 180.000 177.584 -0.118 0.000 1.175 132 A CA 1.957 53.920 52.037 -0.123 0.000 0.627 132 A CB -0.944 18.014 19.000 -0.070 0.000 0.815 132 A HN 1.038 nan 8.150 nan 0.000 0.443 133 A N -0.255 122.513 122.820 -0.087 0.000 1.902 133 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 133 A C 2.044 179.623 177.584 -0.008 0.000 1.181 133 A CA 1.815 53.839 52.037 -0.021 0.000 0.623 133 A CB -0.520 18.572 19.000 0.153 0.000 0.818 133 A HN 0.685 nan 8.150 nan 0.000 0.443 134 E N -0.297 119.878 120.200 -0.042 0.000 2.072 134 E HA -0.194 4.154 4.350 -0.002 0.000 0.191 134 E C 2.235 178.792 176.600 -0.072 0.000 0.985 134 E CA 0.916 57.287 56.400 -0.049 0.000 0.801 134 E CB -0.133 29.523 29.700 -0.074 0.000 0.750 134 E HN 0.571 nan 8.360 nan 0.000 0.452 135 R N -0.194 120.227 120.500 -0.131 0.000 2.105 135 R HA -0.094 4.245 4.340 -0.002 0.000 0.239 135 R C 2.154 178.417 176.300 -0.062 0.000 1.135 135 R CA 1.126 57.132 56.100 -0.157 0.000 0.967 135 R CB -0.181 29.940 30.300 -0.298 0.000 0.861 135 R HN 0.156 nan 8.270 nan 0.000 0.442 136 A N 0.153 122.962 122.820 -0.018 0.000 2.208 136 A HA 0.055 4.374 4.320 -0.002 0.000 0.209 136 A C 0.688 178.349 177.584 0.129 0.000 1.161 136 A CA 0.286 52.376 52.037 0.088 0.000 0.782 136 A CB 0.221 19.269 19.000 0.080 0.000 0.816 136 A HN 0.199 nan 8.150 nan 0.000 0.477 137 S N -1.387 114.351 115.700 0.064 0.000 3.698 137 S HA -0.134 4.335 4.470 -0.002 0.000 0.338 137 S C 0.035 174.704 174.600 0.115 0.000 1.089 137 S CA 0.592 58.836 58.200 0.072 0.000 0.991 137 S CB -2.070 61.167 63.200 0.062 0.000 0.909 137 S HN 0.544 nan 8.310 nan 0.000 0.485 138 L N 0.961 122.255 121.223 0.120 0.000 2.380 138 L HA 0.304 4.643 4.340 -0.002 0.000 0.273 138 L C 0.805 177.766 176.870 0.151 0.000 1.138 138 L CA 0.170 55.108 54.840 0.162 0.000 0.832 138 L CB 0.513 42.688 42.059 0.194 0.000 1.124 138 L HN 0.149 nan 8.230 nan 0.000 0.454 139 K N 2.795 123.277 120.400 0.136 0.000 2.095 139 K HA 0.470 4.789 4.320 -0.002 0.000 0.252 139 K C -0.187 176.442 176.600 0.049 0.000 0.977 139 K CA -0.883 55.452 56.287 0.080 0.000 0.900 139 K CB 1.064 33.605 32.500 0.067 0.000 1.060 139 K HN 0.383 nan 8.250 nan 0.000 0.449 140 R N 1.105 121.605 120.500 -0.000 0.000 3.264 140 R HA -0.209 4.130 4.340 -0.002 0.000 0.251 140 R C -0.270 175.950 176.300 -0.133 0.000 0.971 140 R CA -0.059 56.009 56.100 -0.054 0.000 0.658 140 R CB -1.704 28.569 30.300 -0.045 0.000 1.095 140 R HN 0.616 nan 8.270 nan 0.000 0.443 141 N N 2.102 120.710 118.700 -0.155 0.000 2.374 141 N HA -0.037 4.702 4.740 -0.002 0.000 0.269 141 N C -0.903 174.367 175.510 -0.400 0.000 1.310 141 N CA -1.149 51.664 53.050 -0.395 0.000 0.877 141 N CB 0.846 39.221 38.487 -0.187 0.000 1.096 141 N HN 0.142 nan 8.380 nan 0.000 0.484 142 P HA -0.065 nan 4.420 nan 0.000 0.223 142 P C 0.070 177.147 177.300 -0.371 0.000 1.151 142 P CA 0.780 63.620 63.100 -0.434 0.000 0.787 142 P CB 0.074 31.462 31.700 -0.520 0.000 0.788 143 F N 0.157 119.919 119.950 -0.312 0.000 2.389 143 F HA 0.167 4.693 4.527 -0.003 0.000 0.337 143 F C 1.693 177.438 175.800 -0.092 0.000 1.112 143 F CA -0.452 57.454 58.000 -0.157 0.000 1.192 143 F CB -0.028 38.887 39.000 -0.141 0.000 1.185 143 F HN -0.042 nan 8.300 nan 0.000 0.552 144 H N 5.721 124.803 119.070 0.020 0.000 2.964 144 H HA 0.029 4.583 4.556 -0.003 0.000 0.328 144 H C -1.568 173.762 175.328 0.004 0.000 1.030 144 H CA -1.294 54.702 56.048 -0.088 0.000 1.445 144 H CB 1.397 30.972 29.762 -0.312 0.000 1.449 144 H HN 0.326 nan 8.280 nan 0.000 0.581 145 P HA -0.117 nan 4.420 nan 0.000 0.225 145 P C 0.477 177.991 177.300 0.357 0.000 1.148 145 P CA 1.195 64.373 63.100 0.130 0.000 0.779 145 P CB -0.006 31.707 31.700 0.021 0.000 0.780 146 F N -3.293 116.850 119.950 0.322 0.000 2.953 146 F HA 0.590 5.116 4.527 -0.001 0.000 0.382 146 F C 0.445 176.105 175.800 -0.233 0.000 0.965 146 F CA -0.961 57.016 58.000 -0.039 0.000 1.081 146 F CB -0.690 38.326 39.000 0.027 0.000 1.132 146 F HN -0.204 nan 8.300 nan 0.000 0.567 147 A N 2.236 124.760 122.820 -0.493 0.000 2.401 147 A HA 0.625 4.943 4.320 -0.002 0.000 0.259 147 A C 0.386 177.656 177.584 -0.522 0.000 1.103 147 A CA 0.722 52.376 52.037 -0.639 0.000 0.789 147 A CB -0.235 17.990 19.000 -1.292 0.000 1.035 147 A HN 0.595 nan 8.150 nan 0.000 0.491 148 T N -1.276 113.053 114.554 -0.374 0.000 2.841 148 T HA 0.680 5.028 4.350 -0.002 0.000 0.296 148 T C -0.706 173.910 174.700 -0.140 0.000 1.166 148 T CA -0.561 61.358 62.100 -0.303 0.000 1.007 148 T CB 1.091 69.863 68.868 -0.159 0.000 1.253 148 T HN 0.384 nan 8.240 nan 0.000 0.511 149 F N 1.363 121.157 119.950 -0.259 0.000 2.359 149 F HA 0.290 4.815 4.527 -0.003 0.000 0.370 149 F C 0.127 175.808 175.800 -0.197 0.000 1.077 149 F CA -1.129 56.720 58.000 -0.252 0.000 1.136 149 F CB 1.080 39.842 39.000 -0.397 0.000 1.387 149 F HN 0.669 nan 8.300 nan 0.000 0.468 150 D N 2.316 122.740 120.400 0.040 0.000 2.339 150 D HA 0.010 4.648 4.640 -0.002 0.000 0.256 150 D C 1.319 177.578 176.300 -0.070 0.000 1.214 150 D CA 0.024 54.002 54.000 -0.037 0.000 0.877 150 D CB 1.403 42.170 40.800 -0.055 0.000 1.111 150 D HN 0.544 nan 8.370 nan 0.000 0.478 151 T N 1.246 115.755 114.554 -0.075 0.000 3.035 151 T HA -0.003 4.345 4.350 -0.002 0.000 0.268 151 T C 1.809 176.406 174.700 -0.172 0.000 1.109 151 T CA 0.586 62.681 62.100 -0.009 0.000 1.119 151 T CB -0.087 68.897 68.868 0.194 0.000 0.900 151 T HN 0.327 nan 8.240 nan 0.000 0.503 152 A N 2.016 124.510 122.820 -0.543 0.000 1.877 152 A HA 0.317 4.636 4.320 -0.002 0.000 0.216 152 A C 2.830 180.306 177.584 -0.179 0.000 1.186 152 A CA 1.750 53.478 52.037 -0.515 0.000 0.620 152 A CB -1.440 17.240 19.000 -0.533 0.000 0.822 152 A HN 0.702 nan 8.150 nan 0.000 0.443 153 A N -0.289 122.444 122.820 -0.145 0.000 1.902 153 A HA -0.021 4.297 4.320 -0.002 0.000 0.217 153 A C 2.178 179.716 177.584 -0.077 0.000 1.181 153 A CA 1.495 53.478 52.037 -0.090 0.000 0.623 153 A CB -0.619 18.336 19.000 -0.076 0.000 0.818 153 A HN 0.476 nan 8.150 nan 0.000 0.443 154 L N -0.871 120.310 121.223 -0.070 0.000 2.056 154 L HA -0.169 4.169 4.340 -0.002 0.000 0.207 154 L C 3.077 179.925 176.870 -0.037 0.000 1.078 154 L CA 1.054 55.857 54.840 -0.062 0.000 0.749 154 L CB -0.625 41.421 42.059 -0.023 0.000 0.901 154 L HN 0.430 nan 8.230 nan 0.000 0.433 155 A N 0.498 123.319 122.820 0.001 0.000 1.933 155 A HA -0.097 4.221 4.320 -0.002 0.000 0.218 155 A C 2.422 180.006 177.584 -0.001 0.000 1.175 155 A CA 1.580 53.632 52.037 0.025 0.000 0.628 155 A CB -1.207 17.849 19.000 0.093 0.000 0.814 155 A HN 0.435 nan 8.150 nan 0.000 0.444 156 G N 0.065 108.853 108.800 -0.019 0.000 2.476 156 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 156 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 156 G C 1.506 176.386 174.900 -0.034 0.000 1.164 156 G CA 1.381 46.465 45.100 -0.026 0.000 0.768 156 G HN 0.512 nan 8.290 nan 0.000 0.560 157 L N 1.218 122.408 121.223 -0.054 0.000 1.988 157 L HA 0.236 4.575 4.340 -0.002 0.000 0.207 157 L C 3.064 179.897 176.870 -0.061 0.000 1.071 157 L CA 2.414 57.210 54.840 -0.073 0.000 0.744 157 L CB -0.859 41.127 42.059 -0.122 0.000 0.893 157 L HN 0.222 nan 8.230 nan 0.000 0.433 158 A N -1.106 121.679 122.820 -0.058 0.000 1.930 158 A HA -0.023 4.295 4.320 -0.002 0.000 0.217 158 A C 1.997 179.579 177.584 -0.003 0.000 1.175 158 A CA 1.979 53.997 52.037 -0.032 0.000 0.627 158 A CB -0.480 18.504 19.000 -0.026 0.000 0.815 158 A HN 0.503 nan 8.150 nan 0.000 0.443 159 L N -2.287 118.935 121.223 -0.001 0.000 3.086 159 L HA 0.330 4.668 4.340 -0.002 0.000 0.274 159 L C 1.335 178.207 176.870 0.003 0.000 1.184 159 L CA 0.339 55.183 54.840 0.007 0.000 1.002 159 L CB 0.460 42.526 42.059 0.013 0.000 1.383 159 L HN 0.470 nan 8.230 nan 0.000 0.582 160 G N 0.594 109.392 108.800 -0.003 0.000 2.225 160 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.267 160 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.267 160 G C 0.057 174.956 174.900 -0.002 0.000 1.024 160 G CA 0.263 45.361 45.100 -0.004 0.000 0.784 160 G HN 0.335 nan 8.290 nan 0.000 0.507 161 Q N -1.259 118.542 119.800 0.003 0.000 2.389 161 Q HA 0.613 4.951 4.340 -0.002 0.000 0.277 161 Q C 0.854 176.869 176.000 0.026 0.000 1.082 161 Q CA 0.062 55.870 55.803 0.008 0.000 0.810 161 Q CB 1.695 30.434 28.738 0.002 0.000 1.374 161 Q HN 0.519 nan 8.270 nan 0.000 0.422 162 T N -3.668 110.906 114.554 0.033 0.000 2.975 162 T HA 0.227 4.575 4.350 -0.002 0.000 0.257 162 T C 0.708 175.518 174.700 0.183 0.000 1.003 162 T CA 0.042 62.177 62.100 0.060 0.000 0.932 162 T CB 0.362 69.234 68.868 0.007 0.000 1.087 162 T HN 0.216 nan 8.240 nan 0.000 0.512 163 V N 3.550 123.527 119.914 0.104 0.000 2.461 163 V HA 0.278 4.396 4.120 -0.002 0.000 0.275 163 V C 1.583 177.614 176.094 -0.105 0.000 1.047 163 V CA -0.679 61.655 62.300 0.058 0.000 0.955 163 V CB 1.039 32.846 31.823 -0.027 0.000 0.988 163 V HN 0.279 nan 8.190 nan 0.000 0.471 164 L N 5.602 126.597 121.223 -0.380 0.000 1.978 164 L HA -0.214 4.125 4.340 -0.002 0.000 0.218 164 L C 2.672 179.153 176.870 -0.647 0.000 1.075 164 L CA 2.862 57.250 54.840 -0.753 0.000 0.767 164 L CB -0.692 40.889 42.059 -0.797 0.000 0.890 164 L HN 0.919 nan 8.230 nan 0.000 0.434 165 S N -1.375 113.799 115.700 -0.877 0.000 2.370 165 S HA -0.267 4.202 4.470 -0.002 0.000 0.226 165 S C 2.121 176.426 174.600 -0.492 0.000 1.033 165 S CA 1.522 59.002 58.200 -1.200 0.000 1.011 165 S CB -0.646 61.929 63.200 -1.041 0.000 0.852 165 S HN 0.544 nan 8.310 nan 0.000 0.457 166 K N 1.097 121.322 120.400 -0.291 0.000 2.097 166 K HA 0.124 4.443 4.320 -0.002 0.000 0.205 166 K C 2.520 179.058 176.600 -0.103 0.000 1.050 166 K CA 0.958 57.160 56.287 -0.142 0.000 0.938 166 K CB -0.486 31.962 32.500 -0.087 0.000 0.718 166 K HN 0.520 nan 8.250 nan 0.000 0.442 167 A N 0.941 123.693 122.820 -0.113 0.000 1.858 167 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 167 A C 2.429 179.986 177.584 -0.045 0.000 1.190 167 A CA 1.540 53.548 52.037 -0.048 0.000 0.617 167 A CB -1.001 17.998 19.000 -0.000 0.000 0.827 167 A HN 0.421 nan 8.150 nan 0.000 0.443 168 C N -0.861 118.386 119.300 -0.087 0.000 2.413 168 C HA -0.169 4.290 4.460 -0.002 0.000 0.276 168 C C 2.932 177.927 174.990 0.009 0.000 1.236 168 C CA 1.295 60.304 59.018 -0.016 0.000 1.735 168 C CB -1.553 26.209 27.740 0.037 0.000 2.031 168 C HN 0.688 nan 8.230 nan 0.000 0.474 169 Q N 0.002 119.792 119.800 -0.015 0.000 2.020 169 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 169 Q C 2.254 178.259 176.000 0.007 0.000 0.982 169 Q CA 2.136 57.946 55.803 0.010 0.000 0.838 169 Q CB -0.471 28.265 28.738 -0.002 0.000 0.899 169 Q HN 0.638 nan 8.270 nan 0.000 0.423 170 T N 0.693 115.244 114.554 -0.005 0.000 2.803 170 T HA -0.147 4.202 4.350 -0.002 0.000 0.269 170 T C 1.622 176.328 174.700 0.010 0.000 1.052 170 T CA 1.188 63.289 62.100 0.002 0.000 1.136 170 T CB -0.184 68.683 68.868 -0.002 0.000 0.864 170 T HN 0.372 nan 8.240 nan 0.000 0.467 171 A N 0.249 123.077 122.820 0.012 0.000 2.238 171 A HA 0.504 4.822 4.320 -0.002 0.000 0.208 171 A C 1.866 179.462 177.584 0.019 0.000 1.177 171 A CA 0.761 52.809 52.037 0.019 0.000 0.804 171 A CB -0.713 18.301 19.000 0.023 0.000 0.823 171 A HN 0.716 nan 8.150 nan 0.000 0.482 172 G N -1.342 107.470 108.800 0.020 0.000 2.147 172 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.244 172 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.244 172 G C 0.057 174.974 174.900 0.028 0.000 1.005 172 G CA 0.516 45.629 45.100 0.021 0.000 0.713 172 G HN 0.440 nan 8.290 nan 0.000 0.515 173 M N 0.721 120.345 119.600 0.040 0.000 2.409 173 M HA 0.396 4.875 4.480 -0.002 0.000 0.329 173 M C -0.023 176.328 176.300 0.085 0.000 1.180 173 M CA -0.882 54.451 55.300 0.055 0.000 1.053 173 M CB 0.787 33.424 32.600 0.062 0.000 1.586 173 M HN -0.016 nan 8.290 nan 0.000 0.461 174 D N 1.283 121.735 120.400 0.087 0.000 2.382 174 D HA 0.244 4.883 4.640 -0.002 0.000 0.240 174 D C -1.412 175.019 176.300 0.218 0.000 1.146 174 D CA 0.709 54.779 54.000 0.117 0.000 0.897 174 D CB 0.847 41.696 40.800 0.081 0.000 1.197 174 D HN 0.377 nan 8.370 nan 0.000 0.432 175 F N 1.299 121.293 119.950 0.074 0.000 2.787 175 F HA 0.085 4.611 4.527 -0.002 0.000 0.340 175 F C -1.154 174.714 175.800 0.113 0.000 1.232 175 F CA -0.908 57.171 58.000 0.133 0.000 1.051 175 F CB 1.427 40.467 39.000 0.066 0.000 1.330 175 F HN -0.007 nan 8.300 nan 0.000 0.522 176 D N 3.183 123.463 120.400 -0.199 0.000 2.396 176 D HA 0.153 4.791 4.640 -0.002 0.000 0.225 176 D C 1.041 177.110 176.300 -0.385 0.000 1.121 176 D CA 0.193 54.036 54.000 -0.261 0.000 0.853 176 D CB 1.632 42.206 40.800 -0.377 0.000 1.043 176 D HN 0.516 nan 8.370 nan 0.000 0.500 177 S N 1.703 117.345 115.700 -0.097 0.000 2.442 177 S HA -0.211 4.258 4.470 -0.002 0.000 0.236 177 S C 1.772 176.239 174.600 -0.221 0.000 1.007 177 S CA 1.471 59.643 58.200 -0.047 0.000 0.965 177 S CB -0.698 62.525 63.200 0.038 0.000 0.773 177 S HN 0.558 nan 8.310 nan 0.000 0.504 178 T N -0.780 113.621 114.554 -0.254 0.000 3.072 178 T HA 0.038 4.386 4.350 -0.002 0.000 0.266 178 T C 1.462 175.954 174.700 -0.346 0.000 1.127 178 T CA 0.716 62.662 62.100 -0.257 0.000 1.107 178 T CB -0.437 68.312 68.868 -0.198 0.000 0.910 178 T HN 0.606 nan 8.240 nan 0.000 0.513 179 Q N -0.177 119.306 119.800 -0.528 0.000 2.219 179 Q HA 0.512 4.851 4.340 -0.002 0.000 0.209 179 Q C 2.165 177.910 176.000 -0.426 0.000 0.854 179 Q CA 0.167 55.594 55.803 -0.627 0.000 0.960 179 Q CB 0.326 28.297 28.738 -1.280 0.000 1.116 179 Q HN 0.651 nan 8.270 nan 0.000 0.500 180 A N 0.459 123.053 122.820 -0.377 0.000 2.067 180 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 180 A C 1.206 178.717 177.584 -0.122 0.000 1.158 180 A CA 0.992 52.925 52.037 -0.173 0.000 0.661 180 A CB -0.255 18.659 19.000 -0.145 0.000 0.801 180 A HN 0.328 nan 8.150 nan 0.000 0.452 181 H N -0.613 118.446 119.070 -0.018 0.000 2.529 181 H HA 0.205 4.759 4.556 -0.003 0.000 0.277 181 H C 0.281 175.622 175.328 0.022 0.000 1.004 181 H CA 0.454 56.496 56.048 -0.011 0.000 1.167 181 H CB -0.048 29.647 29.762 -0.110 0.000 1.445 181 H HN 0.384 nan 8.280 nan 0.000 0.554 182 S N 0.588 116.354 115.700 0.110 0.000 2.438 182 S HA 0.449 4.918 4.470 -0.002 0.000 0.293 182 S C 1.434 176.123 174.600 0.148 0.000 1.141 182 S CA -0.133 58.134 58.200 0.113 0.000 1.080 182 S CB 1.057 64.298 63.200 0.067 0.000 0.978 182 S HN 0.354 nan 8.310 nan 0.000 0.479 183 A N 5.225 128.133 122.820 0.146 0.000 1.908 183 A HA -0.059 4.259 4.320 -0.002 0.000 0.218 183 A C 1.957 179.616 177.584 0.125 0.000 1.181 183 A CA 1.706 53.830 52.037 0.145 0.000 0.627 183 A CB -0.862 18.230 19.000 0.153 0.000 0.818 183 A HN 0.911 nan 8.150 nan 0.000 0.445 184 L N -1.700 119.587 121.223 0.108 0.000 2.017 184 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 184 L C 2.306 179.206 176.870 0.051 0.000 1.073 184 L CA 2.512 57.383 54.840 0.050 0.000 0.745 184 L CB -0.977 41.037 42.059 -0.074 0.000 0.894 184 L HN 0.502 nan 8.230 nan 0.000 0.432 185 Y N 0.520 120.787 120.300 -0.055 0.000 2.145 185 Y HA -0.259 4.290 4.550 -0.003 0.000 0.286 185 Y C 2.327 178.200 175.900 -0.045 0.000 1.145 185 Y CA 2.124 60.171 58.100 -0.087 0.000 1.148 185 Y CB -0.437 37.932 38.460 -0.150 0.000 0.981 185 Y HN 0.329 nan 8.280 nan 0.000 0.507 186 D N -0.822 119.610 120.400 0.054 0.000 2.123 186 D HA -0.173 4.465 4.640 -0.002 0.000 0.196 186 D C 2.109 178.410 176.300 0.002 0.000 0.992 186 D CA 2.088 56.115 54.000 0.045 0.000 0.833 186 D CB -0.488 40.402 40.800 0.150 0.000 0.954 186 D HN 0.392 nan 8.370 nan 0.000 0.455 187 T N 0.771 115.340 114.554 0.025 0.000 2.746 187 T HA -0.147 4.201 4.350 -0.002 0.000 0.267 187 T C 1.728 176.424 174.700 -0.006 0.000 1.039 187 T CA 1.009 63.130 62.100 0.034 0.000 1.142 187 T CB -0.019 68.887 68.868 0.064 0.000 0.866 187 T HN 0.158 nan 8.240 nan 0.000 0.444 188 E N 1.255 121.416 120.200 -0.065 0.000 2.072 188 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 188 E C 2.412 178.941 176.600 -0.118 0.000 0.985 188 E CA 0.871 57.220 56.400 -0.086 0.000 0.801 188 E CB -0.019 29.611 29.700 -0.116 0.000 0.750 188 E HN 0.226 nan 8.360 nan 0.000 0.452 189 R N -0.083 120.276 120.500 -0.235 0.000 2.081 189 R HA -0.066 4.272 4.340 -0.002 0.000 0.235 189 R C 2.401 178.694 176.300 -0.012 0.000 1.131 189 R CA 1.625 57.629 56.100 -0.159 0.000 0.960 189 R CB -1.218 28.965 30.300 -0.194 0.000 0.856 189 R HN 0.218 nan 8.270 nan 0.000 0.436 190 T N 1.240 115.802 114.554 0.013 0.000 2.867 190 T HA -0.041 4.307 4.350 -0.002 0.000 0.268 190 T C 1.900 176.672 174.700 0.120 0.000 1.057 190 T CA 1.279 63.426 62.100 0.078 0.000 1.136 190 T CB -0.132 68.789 68.868 0.089 0.000 0.874 190 T HN 0.356 nan 8.240 nan 0.000 0.466 191 A N 1.059 123.933 122.820 0.090 0.000 1.873 191 A HA -0.022 4.297 4.320 -0.002 0.000 0.215 191 A C 2.561 180.240 177.584 0.157 0.000 1.186 191 A CA 1.231 53.349 52.037 0.135 0.000 0.616 191 A CB -0.969 18.085 19.000 0.089 0.000 0.823 191 A HN 0.345 nan 8.150 nan 0.000 0.442 192 V N -0.158 119.809 119.914 0.088 0.000 2.343 192 V HA -0.223 3.895 4.120 -0.002 0.000 0.247 192 V C 2.496 178.642 176.094 0.088 0.000 1.051 192 V CA 1.905 64.248 62.300 0.071 0.000 1.036 192 V CB -0.836 31.005 31.823 0.029 0.000 0.654 192 V HN 0.589 nan 8.190 nan 0.000 0.451 193 L N -0.189 121.094 121.223 0.101 0.000 1.994 193 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 193 L C 2.211 179.171 176.870 0.150 0.000 1.071 193 L CA 2.178 57.084 54.840 0.109 0.000 0.745 193 L CB -0.900 41.226 42.059 0.112 0.000 0.892 193 L HN 0.332 nan 8.230 nan 0.000 0.431 194 F N -0.145 119.833 119.950 0.047 0.000 2.095 194 F HA -0.288 4.237 4.527 -0.003 0.000 0.298 194 F C 2.487 178.323 175.800 0.062 0.000 1.104 194 F CA 1.920 59.946 58.000 0.044 0.000 1.232 194 F CB -0.919 38.107 39.000 0.045 0.000 0.987 194 F HN 0.219 nan 8.300 nan 0.000 0.475 195 C N 0.769 120.098 119.300 0.048 0.000 2.425 195 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 195 C C 2.713 177.683 174.990 -0.033 0.000 1.280 195 C CA 1.375 60.374 59.018 -0.032 0.000 1.744 195 C CB -1.302 26.489 27.740 0.085 0.000 1.989 195 C HN 0.705 nan 8.230 nan 0.000 0.491 196 E N 1.378 121.580 120.200 0.004 0.000 2.152 196 E HA -0.092 4.256 4.350 -0.002 0.000 0.192 196 E C 1.626 178.232 176.600 0.010 0.000 0.983 196 E CA 1.392 57.801 56.400 0.015 0.000 0.818 196 E CB -0.702 29.011 29.700 0.022 0.000 0.758 196 E HN 0.615 nan 8.360 nan 0.000 0.467 197 I N 0.341 120.892 120.570 -0.031 0.000 2.202 197 I HA -0.212 3.956 4.170 -0.002 0.000 0.242 197 I C 2.214 178.299 176.117 -0.054 0.000 1.091 197 I CA 0.909 62.185 61.300 -0.040 0.000 1.368 197 I CB -0.219 37.742 38.000 -0.064 0.000 1.058 197 I HN 0.063 nan 8.210 nan 0.000 0.410 198 V N 1.292 121.083 119.914 -0.205 0.000 2.295 198 V HA -0.281 3.837 4.120 -0.002 0.000 0.246 198 V C 2.163 178.290 176.094 0.055 0.000 1.049 198 V CA 1.988 64.195 62.300 -0.155 0.000 1.024 198 V CB -0.871 30.740 31.823 -0.354 0.000 0.648 198 V HN 0.447 nan 8.190 nan 0.000 0.447 199 N N 0.054 118.812 118.700 0.098 0.000 2.166 199 N HA -0.179 4.559 4.740 -0.002 0.000 0.186 199 N C 1.964 177.655 175.510 0.302 0.000 1.019 199 N CA 1.427 54.655 53.050 0.296 0.000 0.856 199 N CB -0.459 38.199 38.487 0.285 0.000 0.993 199 N HN 0.468 nan 8.380 nan 0.000 0.426 200 R N -0.155 120.460 120.500 0.192 0.000 2.092 200 R HA -0.098 4.241 4.340 -0.002 0.000 0.231 200 R C 2.218 178.672 176.300 0.257 0.000 1.119 200 R CA 0.805 57.016 56.100 0.185 0.000 0.970 200 R CB -0.297 30.081 30.300 0.131 0.000 0.864 200 R HN 0.412 nan 8.270 nan 0.000 0.440 201 W N 1.997 123.330 121.300 0.055 0.000 2.355 201 W HA -0.249 4.410 4.660 -0.001 0.000 0.309 201 W C 1.807 178.395 176.519 0.114 0.000 1.206 201 W CA 1.566 58.947 57.345 0.060 0.000 1.284 201 W CB -0.087 29.381 29.460 0.013 0.000 1.145 201 W HN 0.089 nan 8.180 nan 0.000 0.502 202 K N 0.804 121.266 120.400 0.103 0.000 2.026 202 K HA -0.263 4.056 4.320 -0.002 0.000 0.208 202 K C 2.345 178.974 176.600 0.048 0.000 1.048 202 K CA 1.757 58.046 56.287 0.004 0.000 0.929 202 K CB -0.519 31.975 32.500 -0.010 0.000 0.713 202 K HN 0.012 nan 8.250 nan 0.000 0.439 203 R N 0.396 121.041 120.500 0.242 0.000 2.148 203 R HA 0.012 4.351 4.340 -0.002 0.000 0.227 203 R C 2.063 178.415 176.300 0.086 0.000 1.103 203 R CA 0.852 57.105 56.100 0.254 0.000 0.983 203 R CB -0.044 30.415 30.300 0.265 0.000 0.874 203 R HN 0.262 nan 8.270 nan 0.000 0.451 204 L N -0.660 120.584 121.223 0.034 0.000 2.552 204 L HA 0.111 4.449 4.340 -0.002 0.000 0.227 204 L C 1.016 177.815 176.870 -0.119 0.000 1.146 204 L CA 0.703 55.536 54.840 -0.013 0.000 0.858 204 L CB 0.197 42.281 42.059 0.042 0.000 0.969 204 L HN 0.556 nan 8.230 nan 0.000 0.451 205 G N -0.516 108.164 108.800 -0.199 0.000 2.130 205 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.216 205 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.216 205 G C 0.735 175.359 174.900 -0.461 0.000 0.999 205 G CA 0.031 44.980 45.100 -0.253 0.000 0.686 205 G HN 0.438 nan 8.290 nan 0.000 0.515 206 G N -1.302 106.960 108.800 -0.896 0.000 2.683 206 G HA2 0.332 4.291 3.960 -0.002 0.000 0.213 206 G HA3 0.332 4.291 3.960 -0.002 0.000 0.213 206 G C 0.526 174.812 174.900 -1.023 0.000 1.142 206 G CA 0.677 44.770 45.100 -1.678 0.000 0.793 206 G HN 0.671 nan 8.290 nan 0.000 0.534 207 W N 1.225 122.014 121.300 -0.853 0.000 3.256 207 W HA 0.407 5.065 4.660 -0.003 0.000 0.324 207 W C -2.640 173.687 176.519 -0.319 0.000 1.196 207 W CA -1.951 55.141 57.345 -0.422 0.000 1.206 207 W CB 2.229 31.524 29.460 -0.275 0.000 1.385 207 W HN -0.128 nan 8.180 nan 0.000 0.522 208 P HA 0.012 nan 4.420 nan 0.000 0.274 208 P C 0.839 177.668 177.300 -0.786 0.000 1.260 208 P CA -0.187 62.053 63.100 -1.434 0.000 0.793 208 P CB 1.260 32.352 31.700 -1.013 0.000 1.048 209 L N 0.800 121.553 121.223 -0.783 0.000 2.187 209 L HA -0.156 4.183 4.340 -0.002 0.000 0.213 209 L C 2.415 179.126 176.870 -0.266 0.000 1.100 209 L CA 2.251 56.870 54.840 -0.369 0.000 0.765 209 L CB -2.031 39.861 42.059 -0.279 0.000 0.904 209 L HN 0.477 nan 8.230 nan 0.000 0.437 210 S N -1.856 113.666 115.700 -0.297 0.000 2.527 210 S HA 0.094 4.562 4.470 -0.002 0.000 0.222 210 S C 2.089 176.578 174.600 -0.185 0.000 0.985 210 S CA 0.387 58.465 58.200 -0.204 0.000 0.921 210 S CB -0.245 62.842 63.200 -0.188 0.000 0.772 210 S HN 0.276 nan 8.310 nan 0.000 0.529 211 A N 2.256 124.940 122.820 -0.228 0.000 1.940 211 A HA 0.218 4.537 4.320 -0.002 0.000 0.219 211 A C 2.514 180.012 177.584 -0.145 0.000 1.176 211 A CA 1.595 53.519 52.037 -0.189 0.000 0.631 211 A CB -1.481 17.386 19.000 -0.223 0.000 0.814 211 A HN 0.870 nan 8.150 nan 0.000 0.446 212 A N -0.724 122.008 122.820 -0.146 0.000 2.032 212 A HA -0.144 4.174 4.320 -0.002 0.000 0.221 212 A C 1.531 179.070 177.584 -0.076 0.000 1.165 212 A CA 1.692 53.665 52.037 -0.105 0.000 0.645 212 A CB -0.238 18.709 19.000 -0.088 0.000 0.807 212 A HN 0.397 nan 8.150 nan 0.000 0.453 213 E N -0.223 119.930 120.200 -0.079 0.000 2.423 213 E HA 0.372 4.721 4.350 -0.002 0.000 0.198 213 E C 0.393 176.957 176.600 -0.060 0.000 1.038 213 E CA 0.760 57.124 56.400 -0.061 0.000 1.011 213 E CB -0.266 29.400 29.700 -0.056 0.000 1.118 213 E HN 0.770 nan 8.360 nan 0.000 0.451 214 E N 0.000 120.161 120.200 -0.065 0.000 2.725 214 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 214 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 214 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440