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 1e49_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGLV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP ASEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.339 55.300 0.066 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 E N 1.796 122.033 120.200 0.062 0.000 2.371 2 E HA 0.280 4.630 4.350 0.000 0.000 0.257 2 E C 0.830 177.449 176.600 0.032 0.000 1.134 2 E CA -0.238 56.197 56.400 0.060 0.000 0.919 2 E CB 1.277 30.990 29.700 0.023 0.000 1.025 2 E HN 0.517 nan 8.360 nan 0.000 0.438 3 R N 2.285 122.785 120.500 -0.000 0.000 2.094 3 R HA -0.226 4.114 4.340 0.000 0.000 0.239 3 R C 1.523 177.726 176.300 -0.163 0.000 1.137 3 R CA 2.338 58.312 56.100 -0.210 0.000 0.943 3 R CB -0.252 29.923 30.300 -0.208 0.000 0.850 3 R HN 0.584 nan 8.270 nan 0.000 0.433 4 N N 0.346 118.995 118.700 -0.085 0.000 2.272 4 N HA -0.155 4.585 4.740 0.000 0.000 0.185 4 N C 1.271 176.757 175.510 -0.040 0.000 1.014 4 N CA 1.159 54.174 53.050 -0.059 0.000 0.870 4 N CB -0.064 38.399 38.487 -0.040 0.000 0.975 4 N HN 0.238 nan 8.380 nan 0.000 0.433 5 K N 1.094 121.476 120.400 -0.029 0.000 2.062 5 K HA 0.093 4.413 4.320 0.000 0.000 0.205 5 K C 2.228 178.820 176.600 -0.013 0.000 1.051 5 K CA 0.351 56.632 56.287 -0.011 0.000 0.941 5 K CB -0.786 31.716 32.500 0.004 0.000 0.719 5 K HN 0.228 nan 8.250 nan 0.000 0.440 6 L N 0.663 121.866 121.223 -0.033 0.000 2.131 6 L HA -0.112 4.228 4.340 0.000 0.000 0.210 6 L C 2.386 179.236 176.870 -0.033 0.000 1.092 6 L CA 1.220 56.040 54.840 -0.033 0.000 0.759 6 L CB -0.618 41.397 42.059 -0.074 0.000 0.903 6 L HN 0.091 nan 8.230 nan 0.000 0.435 7 A N 0.286 123.072 122.820 -0.057 0.000 1.968 7 A HA -0.149 4.171 4.320 0.000 0.000 0.217 7 A C 2.357 179.941 177.584 0.001 0.000 1.169 7 A CA 1.070 53.089 52.037 -0.030 0.000 0.638 7 A CB -0.314 18.657 19.000 -0.048 0.000 0.812 7 A HN 0.342 nan 8.150 nan 0.000 0.446 8 R N -0.368 120.132 120.500 -0.000 0.000 2.073 8 R HA -0.086 4.254 4.340 0.000 0.000 0.229 8 R C 2.387 178.704 176.300 0.028 0.000 1.120 8 R CA 1.491 57.600 56.100 0.014 0.000 0.967 8 R CB -0.356 29.949 30.300 0.009 0.000 0.862 8 R HN 0.653 nan 8.270 nan 0.000 0.436 9 Q N 0.641 120.457 119.800 0.028 0.000 2.050 9 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 9 Q C 2.220 178.252 176.000 0.053 0.000 0.980 9 Q CA 1.381 57.208 55.803 0.039 0.000 0.840 9 Q CB -0.217 28.545 28.738 0.040 0.000 0.898 9 Q HN 0.349 nan 8.270 nan 0.000 0.424 10 I N 0.949 121.553 120.570 0.056 0.000 2.118 10 I HA -0.327 3.843 4.170 0.000 0.000 0.241 10 I C 2.278 178.440 176.117 0.075 0.000 1.070 10 I CA 1.334 62.679 61.300 0.074 0.000 1.327 10 I CB -0.334 37.712 38.000 0.075 0.000 1.034 10 I HN 0.219 nan 8.210 nan 0.000 0.405 11 I N 0.396 121.007 120.570 0.069 0.000 2.264 11 I HA -0.307 3.863 4.170 0.000 0.000 0.248 11 I C 1.858 178.023 176.117 0.080 0.000 1.111 11 I CA 1.451 62.800 61.300 0.080 0.000 1.382 11 I CB -0.689 37.355 38.000 0.073 0.000 1.060 11 I HN 0.264 nan 8.210 nan 0.000 0.418 12 D N 0.493 120.931 120.400 0.064 0.000 2.178 12 D HA -0.110 4.530 4.640 0.000 0.000 0.202 12 D C 2.185 178.520 176.300 0.057 0.000 0.974 12 D CA 1.218 55.252 54.000 0.058 0.000 0.841 12 D CB -0.073 40.754 40.800 0.045 0.000 0.953 12 D HN 0.225 nan 8.370 nan 0.000 0.478 13 T N -0.772 113.819 114.554 0.060 0.000 2.857 13 T HA -0.092 4.258 4.350 0.000 0.000 0.266 13 T C 2.162 176.892 174.700 0.050 0.000 1.048 13 T CA 0.576 62.711 62.100 0.058 0.000 1.139 13 T CB -0.373 68.538 68.868 0.071 0.000 0.874 13 T HN 0.238 nan 8.240 nan 0.000 0.455 14 C N 0.998 120.337 119.300 0.064 0.000 2.453 14 C HA 0.050 4.510 4.460 0.000 0.000 0.277 14 C C 2.581 177.584 174.990 0.021 0.000 1.262 14 C CA 0.234 59.282 59.018 0.050 0.000 1.718 14 C CB -1.258 26.543 27.740 0.101 0.000 2.031 14 C HN 0.391 nan 8.230 nan 0.000 0.480 15 L N 0.933 122.210 121.223 0.090 0.000 2.046 15 L HA -0.104 4.236 4.340 0.000 0.000 0.208 15 L C 2.508 179.399 176.870 0.036 0.000 1.077 15 L CA 1.925 56.831 54.840 0.109 0.000 0.747 15 L CB -0.959 41.188 42.059 0.147 0.000 0.896 15 L HN 0.329 nan 8.230 nan 0.000 0.432 16 E N -0.546 119.670 120.200 0.027 0.000 2.072 16 E HA -0.236 4.114 4.350 0.000 0.000 0.190 16 E C 2.286 178.880 176.600 -0.011 0.000 0.982 16 E CA 1.149 57.554 56.400 0.009 0.000 0.803 16 E CB -0.272 29.438 29.700 0.016 0.000 0.755 16 E HN 0.369 nan 8.360 nan 0.000 0.453 17 M N -0.318 119.273 119.600 -0.015 0.000 2.267 17 M HA -0.162 4.318 4.480 0.000 0.000 0.263 17 M C 1.384 177.643 176.300 -0.067 0.000 1.063 17 M CA 1.768 57.052 55.300 -0.026 0.000 1.090 17 M CB -0.055 32.532 32.600 -0.021 0.000 1.392 17 M HN 0.098 nan 8.290 nan 0.000 0.422 18 T N -0.442 114.040 114.554 -0.120 0.000 2.937 18 T HA -0.049 4.301 4.350 0.000 0.000 0.260 18 T C 1.642 176.288 174.700 -0.090 0.000 1.051 18 T CA 0.937 62.926 62.100 -0.186 0.000 1.141 18 T CB -0.161 68.467 68.868 -0.400 0.000 0.879 18 T HN 0.315 nan 8.240 nan 0.000 0.459 19 R N 1.463 121.935 120.500 -0.046 0.000 2.094 19 R HA 0.020 4.360 4.340 0.000 0.000 0.239 19 R C 2.004 178.299 176.300 -0.009 0.000 1.137 19 R CA 1.482 57.573 56.100 -0.015 0.000 0.943 19 R CB -1.008 29.288 30.300 -0.006 0.000 0.850 19 R HN 0.374 nan 8.270 nan 0.000 0.433 20 L N -0.730 120.491 121.223 -0.004 0.000 2.551 20 L HA 0.166 4.506 4.340 0.000 0.000 0.228 20 L C 1.123 178.025 176.870 0.053 0.000 1.153 20 L CA 0.614 55.477 54.840 0.037 0.000 0.851 20 L CB -0.348 41.745 42.059 0.057 0.000 0.959 20 L HN 0.564 nan 8.230 nan 0.000 0.451 21 G N 0.221 109.025 108.800 0.007 0.000 2.225 21 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 21 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 21 G C 0.564 175.455 174.900 -0.014 0.000 1.060 21 G CA 0.246 45.340 45.100 -0.010 0.000 0.833 21 G HN 0.360 nan 8.290 nan 0.000 0.498 22 L N -0.904 120.307 121.223 -0.020 0.000 2.513 22 L HA 0.252 4.592 4.340 0.000 0.000 0.222 22 L C 1.224 178.049 176.870 -0.075 0.000 1.096 22 L CA 0.562 55.383 54.840 -0.030 0.000 0.857 22 L CB 0.238 42.295 42.059 -0.005 0.000 1.026 22 L HN 0.272 nan 8.230 nan 0.000 0.469 23 N N 0.066 118.702 118.700 -0.106 0.000 2.706 23 N HA 0.150 4.891 4.740 0.000 0.000 0.240 23 N C 0.298 175.714 175.510 -0.155 0.000 1.039 23 N CA -0.067 52.892 53.050 -0.153 0.000 0.888 23 N CB 0.877 39.252 38.487 -0.188 0.000 1.128 23 N HN 0.045 nan 8.380 nan 0.000 0.512 24 Q N 1.407 121.135 119.800 -0.120 0.000 2.481 24 Q HA 0.206 4.546 4.340 0.000 0.000 0.219 24 Q C 1.157 177.110 176.000 -0.077 0.000 0.920 24 Q CA 0.493 56.242 55.803 -0.090 0.000 0.915 24 Q CB 0.318 29.017 28.738 -0.065 0.000 1.057 24 Q HN 0.614 nan 8.270 nan 0.000 0.581 25 G N 1.773 110.525 108.800 -0.079 0.000 3.262 25 G HA2 -0.023 3.937 3.960 0.000 0.000 0.228 25 G HA3 -0.023 3.937 3.960 0.000 0.000 0.228 25 G C 0.423 175.271 174.900 -0.086 0.000 1.197 25 G CA 0.725 45.791 45.100 -0.057 0.000 0.819 25 G HN 0.389 nan 8.290 nan 0.000 0.531 26 T N -4.039 110.448 114.554 -0.111 0.000 4.039 26 T HA -0.247 4.103 4.350 0.000 0.000 0.352 26 T C 1.301 175.916 174.700 -0.142 0.000 0.756 26 T CA 1.091 63.131 62.100 -0.100 0.000 1.923 26 T CB -1.877 66.983 68.868 -0.013 0.000 1.848 26 T HN 1.122 nan 8.240 nan 0.000 0.835 27 A N 0.374 123.033 122.820 -0.269 0.000 2.132 27 A HA 0.623 4.943 4.320 0.000 0.000 0.213 27 A C 1.739 179.126 177.584 -0.327 0.000 1.154 27 A CA 0.627 52.370 52.037 -0.489 0.000 0.753 27 A CB -0.402 17.898 19.000 -1.168 0.000 0.826 27 A HN 1.742 nan 8.150 nan 0.000 0.469 28 G N -0.146 108.528 108.800 -0.210 0.000 2.391 28 G HA2 0.408 4.368 3.960 0.000 0.000 0.234 28 G HA3 0.408 4.368 3.960 0.000 0.000 0.234 28 G C -0.750 174.171 174.900 0.035 0.000 1.284 28 G CA 0.358 45.402 45.100 -0.092 0.000 0.873 28 G HN 0.230 nan 8.290 nan 0.000 0.549 29 L N 1.490 122.805 121.223 0.153 0.000 2.482 29 L HA 0.526 4.866 4.340 0.000 0.000 0.263 29 L C -0.277 176.772 176.870 0.298 0.000 0.957 29 L CA -0.655 54.315 54.840 0.216 0.000 0.836 29 L CB 2.354 44.582 42.059 0.282 0.000 1.324 29 L HN 0.367 nan 8.230 nan 0.000 0.406 30 V N 1.088 121.139 119.914 0.227 0.000 2.789 30 V HA 0.909 5.029 4.120 0.000 0.000 0.311 30 V C -0.620 175.636 176.094 0.270 0.000 1.073 30 V CA -0.400 62.054 62.300 0.258 0.000 0.921 30 V CB 2.393 34.313 31.823 0.162 0.000 1.009 30 V HN 0.887 nan 8.190 nan 0.000 0.426 31 S N 3.187 119.103 115.700 0.360 0.000 2.564 31 S HA 0.928 5.398 4.470 0.000 0.000 0.274 31 S C -0.956 173.879 174.600 0.392 0.000 1.124 31 S CA -0.606 57.826 58.200 0.387 0.000 0.869 31 S CB 1.962 65.522 63.200 0.601 0.000 1.105 31 S HN 1.455 nan 8.310 nan 0.000 0.472 32 V N -0.805 119.305 119.914 0.327 0.000 3.040 32 V HA 0.718 4.838 4.120 0.000 0.000 0.312 32 V C -0.271 175.898 176.094 0.125 0.000 1.115 32 V CA -1.298 61.155 62.300 0.254 0.000 0.998 32 V CB 1.751 33.668 31.823 0.157 0.000 1.042 32 V HN 1.161 nan 8.190 nan 0.000 0.433 33 R N 1.397 121.867 120.500 -0.051 0.000 2.390 33 R HA 0.515 4.855 4.340 0.000 0.000 0.291 33 R C -1.788 174.556 176.300 0.074 0.000 1.070 33 R CA -0.334 55.598 56.100 -0.280 0.000 1.014 33 R CB 0.816 30.875 30.300 -0.401 0.000 1.007 33 R HN 0.932 nan 8.270 nan 0.000 0.466 34 Y N 3.513 123.784 120.300 -0.049 0.000 2.482 34 Y HA 0.097 4.647 4.550 0.000 0.000 0.334 34 Y C -0.131 175.846 175.900 0.128 0.000 1.091 34 Y CA -0.335 57.799 58.100 0.057 0.000 1.027 34 Y CB 1.200 39.733 38.460 0.121 0.000 1.306 34 Y HN 0.963 nan 8.280 nan 0.000 0.446 35 Q N 1.645 121.163 119.800 -0.470 0.000 2.049 35 Q HA -0.311 4.029 4.340 0.000 0.000 0.409 35 Q C -0.290 175.674 176.000 -0.060 0.000 0.726 35 Q CA 2.102 57.697 55.803 -0.348 0.000 0.896 35 Q CB -0.894 27.576 28.738 -0.446 0.000 3.134 35 Q HN 0.925 nan 8.270 nan 0.000 0.836 36 D N 0.786 121.235 120.400 0.082 0.000 2.738 36 D HA 0.376 5.016 4.640 0.000 0.000 0.246 36 D C 0.533 176.892 176.300 0.098 0.000 1.270 36 D CA 0.849 54.897 54.000 0.081 0.000 0.833 36 D CB 0.675 41.521 40.800 0.076 0.000 1.040 36 D HN 0.554 nan 8.370 nan 0.000 0.487 37 G N 0.226 109.092 108.800 0.109 0.000 2.637 37 G HA2 0.458 4.418 3.960 0.000 0.000 0.112 37 G HA3 0.458 4.418 3.960 0.000 0.000 0.112 37 G C -1.099 173.814 174.900 0.022 0.000 1.181 37 G CA -0.224 44.868 45.100 -0.012 0.000 1.150 37 G HN 0.303 nan 8.290 nan 0.000 0.561 38 M N -0.843 118.740 119.600 -0.030 0.000 2.721 38 M HA 0.736 5.216 4.480 0.000 0.000 0.271 38 M C -1.832 174.576 176.300 0.180 0.000 1.259 38 M CA -0.879 54.502 55.300 0.135 0.000 0.835 38 M CB 2.172 34.897 32.600 0.207 0.000 1.689 38 M HN 0.330 nan 8.290 nan 0.000 0.470 39 L N 2.258 123.609 121.223 0.213 0.000 2.272 39 L HA 0.692 5.032 4.340 0.000 0.000 0.289 39 L C -0.975 175.964 176.870 0.114 0.000 1.032 39 L CA -0.599 54.324 54.840 0.138 0.000 0.810 39 L CB 1.585 43.653 42.059 0.014 0.000 1.205 39 L HN 0.658 nan 8.230 nan 0.000 0.422 40 I N 1.780 122.391 120.570 0.068 0.000 3.042 40 I HA 0.391 4.562 4.170 0.000 0.000 0.310 40 I C 0.105 176.240 176.117 0.030 0.000 1.117 40 I CA -0.454 60.876 61.300 0.051 0.000 1.003 40 I CB 2.835 40.837 38.000 0.002 0.000 1.228 40 I HN 0.589 nan 8.210 nan 0.000 0.443 41 T N 3.220 117.793 114.554 0.032 0.000 2.916 41 T HA 0.372 4.723 4.350 0.000 0.000 0.303 41 T C -2.422 172.285 174.700 0.012 0.000 1.025 41 T CA -0.999 61.123 62.100 0.038 0.000 1.142 41 T CB 0.632 69.533 68.868 0.054 0.000 0.947 41 T HN 0.357 nan 8.240 nan 0.000 0.544 42 P HA 0.261 nan 4.420 nan 0.000 0.282 42 P C -0.128 177.161 177.300 -0.018 0.000 1.287 42 P CA -0.464 62.628 63.100 -0.014 0.000 0.792 42 P CB 0.715 32.413 31.700 -0.003 0.000 1.163 43 T N -1.890 112.650 114.554 -0.024 0.000 2.909 43 T HA 0.506 4.856 4.350 0.000 0.000 0.286 43 T C 0.968 175.649 174.700 -0.032 0.000 1.002 43 T CA 1.012 63.102 62.100 -0.016 0.000 1.074 43 T CB -0.504 68.362 68.868 -0.003 0.000 0.984 43 T HN 0.772 nan 8.240 nan 0.000 0.495 44 G N 4.489 113.272 108.800 -0.029 0.000 4.677 44 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 44 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 44 G C 0.225 175.089 174.900 -0.060 0.000 1.506 44 G CA -0.122 44.954 45.100 -0.040 0.000 1.016 44 G HN 0.896 nan 8.290 nan 0.000 0.653 45 I N 5.470 125.974 120.570 -0.109 0.000 2.818 45 I HA 0.163 4.333 4.170 0.000 0.000 0.285 45 I C -1.336 174.735 176.117 -0.077 0.000 1.160 45 I CA -0.748 60.460 61.300 -0.153 0.000 1.370 45 I CB 0.326 38.116 38.000 -0.351 0.000 1.440 45 I HN 0.164 nan 8.210 nan 0.000 0.555 46 P HA -0.087 nan 4.420 nan 0.000 0.268 46 P C 0.482 177.771 177.300 -0.017 0.000 1.204 46 P CA -0.109 63.013 63.100 0.036 0.000 0.768 46 P CB 0.318 32.027 31.700 0.015 0.000 0.842 47 Y N 3.027 123.311 120.300 -0.027 0.000 2.136 47 Y HA -0.336 4.214 4.550 0.000 0.000 0.271 47 Y C 1.836 177.739 175.900 0.004 0.000 1.252 47 Y CA 2.359 60.455 58.100 -0.008 0.000 1.117 47 Y CB -1.683 36.776 38.460 -0.002 0.000 0.932 47 Y HN 0.439 nan 8.280 nan 0.000 0.512 48 E N 0.876 120.484 120.200 -0.988 0.000 2.347 48 E HA -0.149 4.201 4.350 0.000 0.000 0.196 48 E C 1.205 177.651 176.600 -0.256 0.000 1.008 48 E CA 1.102 57.145 56.400 -0.595 0.000 0.852 48 E CB -0.278 29.001 29.700 -0.701 0.000 0.783 48 E HN 0.536 nan 8.360 nan 0.000 0.505 49 K N 0.553 120.827 120.400 -0.210 0.000 2.404 49 K HA 0.246 4.566 4.320 0.000 0.000 0.194 49 K C 0.701 177.308 176.600 0.011 0.000 1.023 49 K CA -0.198 56.035 56.287 -0.090 0.000 1.094 49 K CB 0.222 32.654 32.500 -0.114 0.000 0.841 49 K HN 0.215 nan 8.250 nan 0.000 0.523 50 L N 2.718 123.950 121.223 0.016 0.000 2.410 50 L HA 0.028 4.368 4.340 0.000 0.000 0.273 50 L C 0.503 177.537 176.870 0.273 0.000 1.144 50 L CA 0.205 55.154 54.840 0.181 0.000 0.863 50 L CB 0.593 42.718 42.059 0.110 0.000 1.140 50 L HN 0.129 nan 8.230 nan 0.000 0.463 51 T N -1.255 113.594 114.554 0.490 0.000 2.924 51 T HA 0.312 4.662 4.350 0.000 0.000 0.291 51 T C 0.742 175.403 174.700 -0.064 0.000 1.045 51 T CA -0.916 61.190 62.100 0.009 0.000 1.015 51 T CB 1.837 70.553 68.868 -0.253 0.000 1.103 51 T HN 0.484 nan 8.240 nan 0.000 0.496 52 E N 1.213 121.374 120.200 -0.066 0.000 2.147 52 E HA -0.115 4.235 4.350 0.000 0.000 0.199 52 E C 1.928 178.476 176.600 -0.086 0.000 1.005 52 E CA 1.820 58.188 56.400 -0.053 0.000 0.810 52 E CB -0.571 29.098 29.700 -0.052 0.000 0.736 52 E HN 0.653 nan 8.360 nan 0.000 0.460 53 S N -0.434 115.155 115.700 -0.186 0.000 2.660 53 S HA -0.031 4.439 4.470 0.000 0.000 0.228 53 S C 0.930 175.428 174.600 -0.170 0.000 0.966 53 S CA 0.401 58.489 58.200 -0.187 0.000 0.940 53 S CB -0.315 62.758 63.200 -0.211 0.000 0.773 53 S HN 0.419 nan 8.310 nan 0.000 0.535 54 H N 0.244 119.315 119.070 0.002 0.000 2.476 54 H HA 0.227 4.783 4.556 -0.000 0.000 0.292 54 H C 0.357 175.690 175.328 0.008 0.000 1.019 54 H CA -0.330 55.721 56.048 0.005 0.000 1.330 54 H CB 0.267 30.032 29.762 0.005 0.000 1.451 54 H HN 0.251 nan 8.280 nan 0.000 0.535 55 I N 3.097 123.741 120.570 0.123 0.000 2.821 55 I HA -0.099 4.071 4.170 0.000 0.000 0.294 55 I C 0.283 176.440 176.117 0.066 0.000 1.210 55 I CA 0.473 61.817 61.300 0.073 0.000 1.430 55 I CB -0.450 37.573 38.000 0.039 0.000 1.356 55 I HN -0.063 nan 8.210 nan 0.000 0.563 56 V N 7.564 127.512 119.914 0.057 0.000 2.617 56 V HA 0.327 4.447 4.120 0.000 0.000 0.298 56 V C -0.171 175.981 176.094 0.095 0.000 1.048 56 V CA -0.716 61.620 62.300 0.060 0.000 0.964 56 V CB 1.631 33.449 31.823 -0.008 0.000 1.004 56 V HN 0.528 nan 8.190 nan 0.000 0.466 57 F N 4.953 124.900 119.950 -0.004 0.000 2.444 57 F HA 0.730 5.257 4.527 -0.000 0.000 0.342 57 F C -0.513 175.286 175.800 -0.002 0.000 1.121 57 F CA -0.802 57.207 58.000 0.015 0.000 0.997 57 F CB 0.911 39.940 39.000 0.048 0.000 1.130 57 F HN 0.320 nan 8.300 nan 0.000 0.454 58 I N 5.983 126.029 120.570 -0.873 0.000 2.433 58 I HA 0.241 4.412 4.170 0.000 0.000 0.292 58 I C -0.702 174.813 176.117 -1.004 0.000 1.001 58 I CA -0.753 60.100 61.300 -0.746 0.000 1.119 58 I CB 1.579 39.252 38.000 -0.546 0.000 1.289 58 I HN 0.639 nan 8.210 nan 0.000 0.438 59 D N 3.966 123.975 120.400 -0.652 0.000 2.451 59 D HA 0.207 4.847 4.640 0.000 0.000 0.259 59 D C 1.315 177.530 176.300 -0.142 0.000 1.201 59 D CA -0.598 53.190 54.000 -0.354 0.000 1.028 59 D CB 0.627 41.401 40.800 -0.044 0.000 1.095 59 D HN 0.549 nan 8.370 nan 0.000 0.539 60 G N -0.962 107.825 108.800 -0.022 0.000 2.559 60 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 60 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 60 G C 0.999 175.925 174.900 0.043 0.000 1.126 60 G CA 0.168 45.285 45.100 0.029 0.000 0.778 60 G HN 0.392 nan 8.290 nan 0.000 0.543 61 N N 0.321 119.034 118.700 0.023 0.000 2.416 61 N HA 0.123 4.863 4.740 0.000 0.000 0.177 61 N C 1.778 177.320 175.510 0.053 0.000 1.036 61 N CA 1.042 54.114 53.050 0.037 0.000 0.901 61 N CB 0.135 38.636 38.487 0.023 0.000 0.976 61 N HN 0.394 nan 8.380 nan 0.000 0.444 62 G N 0.220 109.025 108.800 0.007 0.000 2.159 62 G HA2 -0.266 3.694 3.960 0.000 0.000 0.227 62 G HA3 -0.266 3.694 3.960 0.000 0.000 0.227 62 G C 0.077 174.894 174.900 -0.140 0.000 0.986 62 G CA -0.025 45.063 45.100 -0.021 0.000 0.651 62 G HN 0.416 nan 8.290 nan 0.000 0.523 63 K N 0.886 121.224 120.400 -0.103 0.000 2.218 63 K HA 0.518 4.839 4.320 0.000 0.000 0.276 63 K C 0.665 177.177 176.600 -0.148 0.000 1.022 63 K CA -0.159 56.067 56.287 -0.101 0.000 0.946 63 K CB 0.265 32.725 32.500 -0.068 0.000 1.000 63 K HN 0.682 nan 8.250 nan 0.000 0.468 64 H N -0.169 118.775 119.070 -0.209 0.000 2.754 64 H HA 0.316 4.872 4.556 0.000 0.000 0.352 64 H C -0.930 174.351 175.328 -0.079 0.000 1.213 64 H CA -1.051 54.868 56.048 -0.216 0.000 1.244 64 H CB 0.659 30.237 29.762 -0.306 0.000 1.843 64 H HN 0.457 nan 8.280 nan 0.000 0.587 65 E N 1.031 121.263 120.200 0.055 0.000 2.415 65 E HA -0.078 4.272 4.350 0.000 0.000 0.263 65 E C -0.103 176.477 176.600 -0.032 0.000 0.995 65 E CA -0.051 56.377 56.400 0.047 0.000 0.915 65 E CB 0.640 30.419 29.700 0.131 0.000 0.951 65 E HN 0.501 nan 8.360 nan 0.000 0.449 66 E N 1.775 121.929 120.200 -0.076 0.000 2.493 66 E HA -0.082 4.268 4.350 0.000 0.000 0.255 66 E C 0.646 177.250 176.600 0.007 0.000 0.999 66 E CA 0.977 57.334 56.400 -0.071 0.000 0.934 66 E CB 0.319 29.988 29.700 -0.052 0.000 0.940 66 E HN 0.817 nan 8.360 nan 0.000 0.473 67 G N 4.226 113.047 108.800 0.036 0.000 2.157 67 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 67 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 67 G C -0.201 174.749 174.900 0.084 0.000 0.982 67 G CA 0.423 45.558 45.100 0.058 0.000 0.650 67 G HN 0.501 nan 8.290 nan 0.000 0.527 68 K N 0.054 120.532 120.400 0.129 0.000 2.513 68 K HA 0.625 4.945 4.320 0.000 0.000 0.251 68 K C -0.596 176.060 176.600 0.092 0.000 0.939 68 K CA -1.032 55.320 56.287 0.109 0.000 0.793 68 K CB 2.059 34.622 32.500 0.104 0.000 1.241 68 K HN -0.015 nan 8.250 nan 0.000 0.431 69 L N 4.270 125.488 121.223 -0.008 0.000 2.275 69 L HA 0.449 4.789 4.340 0.000 0.000 0.288 69 L C -1.961 174.802 176.870 -0.178 0.000 1.046 69 L CA -2.277 52.475 54.840 -0.148 0.000 0.805 69 L CB 0.217 42.235 42.059 -0.068 0.000 1.193 69 L HN 0.458 nan 8.230 nan 0.000 0.426 70 P HA 0.115 nan 4.420 nan 0.000 0.273 70 P C -0.350 176.912 177.300 -0.063 0.000 1.250 70 P CA -0.500 62.453 63.100 -0.245 0.000 0.793 70 P CB 0.753 32.139 31.700 -0.522 0.000 1.011 71 A N 1.071 123.890 122.820 -0.002 0.000 2.492 71 A HA 0.102 4.422 4.320 0.000 0.000 0.236 71 A C 1.706 179.374 177.584 0.141 0.000 1.078 71 A CA 0.615 52.681 52.037 0.049 0.000 0.773 71 A CB -0.678 18.338 19.000 0.026 0.000 1.023 71 A HN 0.610 nan 8.150 nan 0.000 0.504 72 S N -0.125 115.628 115.700 0.088 0.000 2.481 72 S HA -0.039 4.431 4.470 0.000 0.000 0.231 72 S C 0.501 175.124 174.600 0.039 0.000 0.996 72 S CA 1.216 59.481 58.200 0.108 0.000 0.942 72 S CB -0.207 63.039 63.200 0.076 0.000 0.768 72 S HN 0.720 nan 8.310 nan 0.000 0.520 73 E N 1.194 121.377 120.200 -0.028 0.000 2.723 73 E HA 0.119 4.469 4.350 0.000 0.000 0.219 73 E C 0.724 177.101 176.600 -0.371 0.000 1.060 73 E CA -0.437 55.789 56.400 -0.289 0.000 1.291 73 E CB -0.132 29.482 29.700 -0.143 0.000 1.265 73 E HN 0.839 nan 8.360 nan 0.000 0.438 74 W N 0.381 121.525 121.300 -0.260 0.000 2.453 74 W HA 0.073 4.733 4.660 -0.000 0.000 0.289 74 W C 1.326 177.792 176.519 -0.088 0.000 1.215 74 W CA -0.037 57.189 57.345 -0.198 0.000 1.297 74 W CB -0.414 28.950 29.460 -0.160 0.000 1.113 74 W HN 0.045 nan 8.180 nan 0.000 0.551 75 R N 1.195 121.130 120.500 -0.943 0.000 2.293 75 R HA -0.156 4.184 4.340 0.000 0.000 0.219 75 R C 1.887 178.083 176.300 -0.174 0.000 1.091 75 R CA 1.593 57.249 56.100 -0.740 0.000 1.004 75 R CB -0.522 29.077 30.300 -1.168 0.000 0.865 75 R HN 0.312 nan 8.270 nan 0.000 0.469 76 F N -2.938 116.943 119.950 -0.115 0.000 2.765 76 F HA 0.183 4.710 4.527 0.000 0.000 0.302 76 F C 1.378 177.125 175.800 -0.088 0.000 1.111 76 F CA -0.322 57.613 58.000 -0.109 0.000 1.359 76 F CB -0.909 37.995 39.000 -0.161 0.000 1.097 76 F HN -0.039 nan 8.300 nan 0.000 0.577 77 H N -0.532 118.702 119.070 0.273 0.000 2.343 77 H HA -0.046 4.510 4.556 0.000 0.000 0.303 77 H C 1.867 177.178 175.328 -0.028 0.000 1.068 77 H CA 1.717 57.799 56.048 0.056 0.000 1.359 77 H CB 0.074 29.941 29.762 0.173 0.000 1.402 77 H HN 0.246 nan 8.280 nan 0.000 0.515 78 M N 1.068 120.862 119.600 0.323 0.000 2.117 78 M HA -0.071 4.409 4.480 0.000 0.000 0.262 78 M C 2.441 178.849 176.300 0.180 0.000 1.065 78 M CA 1.452 56.944 55.300 0.319 0.000 1.114 78 M CB -0.485 32.331 32.600 0.361 0.000 1.361 78 M HN 0.216 nan 8.290 nan 0.000 0.408 79 A N -0.508 122.374 122.820 0.103 0.000 1.877 79 A HA 0.025 4.345 4.320 0.000 0.000 0.216 79 A C 2.371 179.959 177.584 0.007 0.000 1.186 79 A CA 2.122 54.191 52.037 0.052 0.000 0.620 79 A CB -1.446 17.573 19.000 0.031 0.000 0.822 79 A HN 0.588 nan 8.150 nan 0.000 0.443 80 A N -1.272 121.499 122.820 -0.081 0.000 1.908 80 A HA -0.128 4.192 4.320 0.000 0.000 0.218 80 A C 2.075 179.599 177.584 -0.099 0.000 1.181 80 A CA 1.758 53.700 52.037 -0.159 0.000 0.627 80 A CB -0.855 17.952 19.000 -0.322 0.000 0.818 80 A HN 0.583 nan 8.150 nan 0.000 0.445 81 Y N -0.322 120.017 120.300 0.066 0.000 2.293 81 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 81 Y C 2.620 178.556 175.900 0.059 0.000 1.137 81 Y CA 1.533 59.676 58.100 0.071 0.000 1.202 81 Y CB -0.603 37.916 38.460 0.098 0.000 0.990 81 Y HN 0.424 nan 8.280 nan 0.000 0.537 82 Q N -1.340 118.583 119.800 0.206 0.000 2.245 82 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 82 Q C 2.483 178.536 176.000 0.090 0.000 0.955 82 Q CA 1.280 57.165 55.803 0.136 0.000 0.870 82 Q CB -0.060 28.745 28.738 0.112 0.000 0.945 82 Q HN 0.299 nan 8.270 nan 0.000 0.461 83 S N -0.296 115.445 115.700 0.067 0.000 2.458 83 S HA 0.089 4.559 4.470 0.000 0.000 0.223 83 S C 0.450 175.076 174.600 0.043 0.000 1.019 83 S CA 0.057 58.282 58.200 0.041 0.000 0.937 83 S CB 0.309 63.519 63.200 0.017 0.000 0.788 83 S HN 0.118 nan 8.310 nan 0.000 0.511 84 R N 0.963 121.499 120.500 0.060 0.000 2.487 84 R HA 0.288 4.628 4.340 0.000 0.000 0.288 84 R C -2.539 173.823 176.300 0.103 0.000 1.394 84 R CA -1.695 54.443 56.100 0.063 0.000 1.155 84 R CB 1.526 31.853 30.300 0.045 0.000 1.156 84 R HN 0.201 nan 8.270 nan 0.000 0.553 85 P HA -0.198 nan 4.420 nan 0.000 0.216 85 P C 0.765 178.118 177.300 0.089 0.000 1.150 85 P CA 1.182 64.335 63.100 0.088 0.000 0.837 85 P CB 0.233 31.970 31.700 0.061 0.000 0.786 86 D N -0.167 120.279 120.400 0.078 0.000 2.264 86 D HA -0.051 4.589 4.640 0.000 0.000 0.208 86 D C 0.752 177.112 176.300 0.100 0.000 0.966 86 D CA 0.263 54.308 54.000 0.074 0.000 0.864 86 D CB -0.811 40.024 40.800 0.059 0.000 0.933 86 D HN 0.058 nan 8.370 nan 0.000 0.499 87 A N 0.581 123.484 122.820 0.139 0.000 2.511 87 A HA 0.153 4.473 4.320 0.000 0.000 0.242 87 A C 0.709 178.448 177.584 0.259 0.000 1.069 87 A CA -0.256 51.896 52.037 0.191 0.000 0.763 87 A CB 0.243 19.357 19.000 0.190 0.000 1.001 87 A HN 0.154 nan 8.150 nan 0.000 0.498 88 N N -0.025 118.816 118.700 0.235 0.000 2.143 88 N HA 0.331 5.071 4.740 0.000 0.000 0.222 88 N C -0.358 175.313 175.510 0.268 0.000 1.264 88 N CA 0.839 54.002 53.050 0.187 0.000 0.897 88 N CB 1.037 39.587 38.487 0.105 0.000 1.092 88 N HN 0.830 nan 8.380 nan 0.000 0.516 89 A N 0.316 123.331 122.820 0.325 0.000 2.547 89 A HA 0.690 5.010 4.320 0.000 0.000 0.297 89 A C -1.209 176.499 177.584 0.207 0.000 1.056 89 A CA -0.433 51.781 52.037 0.294 0.000 0.688 89 A CB 1.527 20.639 19.000 0.187 0.000 1.282 89 A HN -0.142 nan 8.150 nan 0.000 0.400 90 V N 1.494 121.507 119.914 0.164 0.000 2.656 90 V HA 0.661 4.781 4.120 0.000 0.000 0.307 90 V C -0.599 175.512 176.094 0.028 0.000 1.051 90 V CA -0.630 61.638 62.300 -0.054 0.000 0.893 90 V CB 1.816 33.401 31.823 -0.397 0.000 0.999 90 V HN 0.754 nan 8.190 nan 0.000 0.426 91 V N 3.483 123.386 119.914 -0.019 0.000 2.540 91 V HA 0.548 4.668 4.120 0.000 0.000 0.302 91 V C -0.967 175.174 176.094 0.078 0.000 1.035 91 V CA -0.495 61.846 62.300 0.069 0.000 0.873 91 V CB 1.870 33.726 31.823 0.055 0.000 0.992 91 V HN 1.015 nan 8.190 nan 0.000 0.428 92 H N 4.904 124.012 119.070 0.062 0.000 2.690 92 H HA 0.827 5.383 4.556 0.000 0.000 0.368 92 H C -0.606 174.769 175.328 0.078 0.000 1.150 92 H CA -0.620 55.462 56.048 0.057 0.000 1.174 92 H CB 1.828 31.721 29.762 0.218 0.000 1.684 92 H HN 0.826 nan 8.280 nan 0.000 0.538 93 N N 0.674 119.026 118.700 -0.580 0.000 3.185 93 N HA 0.107 4.847 4.740 0.000 0.000 0.238 93 N C -1.624 173.769 175.510 -0.195 0.000 1.451 93 N CA -0.765 52.028 53.050 -0.429 0.000 0.888 93 N CB 0.659 39.036 38.487 -0.184 0.000 1.413 93 N HN 0.763 nan 8.380 nan 0.000 0.511 94 H N -0.524 118.430 119.070 -0.193 0.000 2.490 94 H HA 0.574 5.130 4.556 0.000 0.000 0.285 94 H C 0.009 175.288 175.328 -0.082 0.000 1.127 94 H CA -0.684 55.314 56.048 -0.084 0.000 0.993 94 H CB 0.445 30.186 29.762 -0.035 0.000 1.653 94 H HN 0.759 nan 8.280 nan 0.000 0.557 95 A N 1.362 124.185 122.820 0.005 0.000 2.608 95 A HA -0.066 4.255 4.320 0.000 0.000 0.239 95 A C 1.892 179.448 177.584 -0.047 0.000 1.018 95 A CA 0.585 52.603 52.037 -0.031 0.000 0.766 95 A CB 0.032 19.012 19.000 -0.034 0.000 0.928 95 A HN 0.497 nan 8.150 nan 0.000 0.512 96 V N 0.841 120.681 119.914 -0.124 0.000 2.343 96 V HA -0.277 3.843 4.120 0.000 0.000 0.247 96 V C 1.782 177.729 176.094 -0.245 0.000 1.051 96 V CA 2.538 64.709 62.300 -0.216 0.000 1.036 96 V CB -1.642 29.961 31.823 -0.366 0.000 0.654 96 V HN 0.947 nan 8.190 nan 0.000 0.451 97 H N -0.771 118.275 119.070 -0.040 0.000 2.403 97 H HA 0.029 4.585 4.556 0.000 0.000 0.298 97 H C 2.423 177.731 175.328 -0.035 0.000 1.059 97 H CA 1.703 57.726 56.048 -0.041 0.000 1.363 97 H CB -0.804 28.926 29.762 -0.053 0.000 1.410 97 H HN 0.440 nan 8.280 nan 0.000 0.528 98 C N 0.523 119.856 119.300 0.055 0.000 2.388 98 C HA -0.204 4.256 4.460 0.000 0.000 0.277 98 C C 2.812 177.806 174.990 0.008 0.000 1.210 98 C CA 1.912 60.940 59.018 0.016 0.000 1.743 98 C CB -0.897 26.837 27.740 -0.010 0.000 2.047 98 C HN 0.656 nan 8.230 nan 0.000 0.458 99 T N 1.132 115.687 114.554 0.000 0.000 2.737 99 T HA -0.182 4.168 4.350 0.000 0.000 0.269 99 T C 1.985 176.669 174.700 -0.027 0.000 1.040 99 T CA 1.707 63.802 62.100 -0.008 0.000 1.142 99 T CB -0.444 68.419 68.868 -0.007 0.000 0.861 99 T HN 0.679 nan 8.240 nan 0.000 0.456 100 A N 0.927 123.732 122.820 -0.024 0.000 1.898 100 A HA -0.017 4.303 4.320 0.000 0.000 0.216 100 A C 2.594 180.163 177.584 -0.025 0.000 1.181 100 A CA 1.276 53.297 52.037 -0.027 0.000 0.620 100 A CB -0.903 18.087 19.000 -0.017 0.000 0.819 100 A HN 0.374 nan 8.150 nan 0.000 0.442 101 V N 0.803 120.721 119.914 0.007 0.000 2.427 101 V HA -0.199 3.922 4.120 0.000 0.000 0.248 101 V C 2.933 179.020 176.094 -0.013 0.000 1.051 101 V CA 2.196 64.511 62.300 0.026 0.000 1.048 101 V CB -0.746 31.135 31.823 0.096 0.000 0.666 101 V HN 0.812 nan 8.190 nan 0.000 0.456 102 S N -0.138 115.543 115.700 -0.032 0.000 2.423 102 S HA -0.083 4.387 4.470 0.000 0.000 0.231 102 S C 1.885 176.378 174.600 -0.177 0.000 1.014 102 S CA 1.258 59.418 58.200 -0.066 0.000 0.965 102 S CB -0.532 62.649 63.200 -0.033 0.000 0.785 102 S HN 0.559 nan 8.310 nan 0.000 0.495 103 I N 1.024 121.473 120.570 -0.202 0.000 2.439 103 I HA 0.003 4.173 4.170 0.000 0.000 0.251 103 I C 1.751 177.717 176.117 -0.252 0.000 1.139 103 I CA 0.826 61.910 61.300 -0.360 0.000 1.438 103 I CB -0.185 37.706 38.000 -0.182 0.000 1.085 103 I HN 0.297 nan 8.210 nan 0.000 0.427 104 L N 0.282 121.428 121.223 -0.128 0.000 2.610 104 L HA 0.023 4.363 4.340 0.000 0.000 0.232 104 L C 0.574 177.405 176.870 -0.064 0.000 1.149 104 L CA 0.123 54.915 54.840 -0.080 0.000 0.872 104 L CB -0.731 41.296 42.059 -0.054 0.000 0.992 104 L HN 0.360 nan 8.230 nan 0.000 0.447 105 N N 1.442 120.089 118.700 -0.088 0.000 2.756 105 N HA -0.195 4.545 4.740 0.000 0.000 0.248 105 N C -0.402 175.102 175.510 -0.010 0.000 1.062 105 N CA 0.577 53.597 53.050 -0.051 0.000 0.696 105 N CB -0.445 38.021 38.487 -0.035 0.000 0.946 105 N HN 0.359 nan 8.380 nan 0.000 0.548 106 R N -0.357 120.152 120.500 0.015 0.000 2.803 106 R HA 0.548 4.888 4.340 0.000 0.000 0.276 106 R C 0.172 176.501 176.300 0.049 0.000 0.978 106 R CA -0.414 55.721 56.100 0.058 0.000 0.939 106 R CB 1.490 31.880 30.300 0.151 0.000 1.179 106 R HN 0.372 nan 8.270 nan 0.000 0.472 107 S N 1.481 117.195 115.700 0.022 0.000 2.603 107 S HA 0.372 4.842 4.470 0.000 0.000 0.268 107 S C 0.452 174.989 174.600 -0.105 0.000 1.317 107 S CA -0.652 57.527 58.200 -0.035 0.000 1.012 107 S CB 0.604 63.775 63.200 -0.049 0.000 0.926 107 S HN 0.456 nan 8.310 nan 0.000 0.539 108 I N 3.582 124.038 120.570 -0.190 0.000 2.291 108 I HA 0.314 4.484 4.170 0.000 0.000 0.290 108 I C -1.959 173.943 176.117 -0.359 0.000 1.050 108 I CA -2.344 58.699 61.300 -0.428 0.000 1.245 108 I CB 1.183 39.019 38.000 -0.274 0.000 1.405 108 I HN 0.520 nan 8.210 nan 0.000 0.478 109 P HA 0.091 nan 4.420 nan 0.000 0.276 109 P C -0.161 177.026 177.300 -0.188 0.000 1.261 109 P CA -0.527 62.425 63.100 -0.246 0.000 0.800 109 P CB 0.940 32.508 31.700 -0.220 0.000 1.066 110 A N 2.069 124.831 122.820 -0.096 0.000 3.179 110 A HA 0.008 4.328 4.320 0.000 0.000 0.268 110 A C 1.523 179.087 177.584 -0.032 0.000 2.022 110 A CA -0.105 51.904 52.037 -0.047 0.000 1.504 110 A CB -1.986 17.001 19.000 -0.022 0.000 0.897 110 A HN 0.589 nan 8.150 nan 0.000 0.600 111 I N -2.528 118.017 120.570 -0.042 0.000 3.251 111 I HA 0.137 4.307 4.170 0.000 0.000 0.277 111 I C 0.665 176.825 176.117 0.073 0.000 1.268 111 I CA 0.511 61.818 61.300 0.011 0.000 1.449 111 I CB -0.081 37.931 38.000 0.020 0.000 1.083 111 I HN 0.538 nan 8.210 nan 0.000 0.464 112 H N 0.477 119.523 119.070 -0.040 0.000 3.046 112 H HA 0.118 4.674 4.556 0.000 0.000 0.363 112 H C -0.239 175.074 175.328 -0.025 0.000 1.203 112 H CA -0.700 55.323 56.048 -0.041 0.000 1.169 112 H CB 1.514 31.215 29.762 -0.103 0.000 1.851 112 H HN 0.143 nan 8.280 nan 0.000 0.546 113 Y N 2.603 122.752 120.300 -0.251 0.000 2.403 113 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 113 Y C 1.537 177.574 175.900 0.229 0.000 1.143 113 Y CA 0.885 58.970 58.100 -0.025 0.000 1.257 113 Y CB -0.257 38.134 38.460 -0.115 0.000 0.984 113 Y HN 0.340 nan 8.280 nan 0.000 0.550 114 M N 0.070 119.684 119.600 0.023 0.000 2.557 114 M HA -0.045 4.435 4.480 0.000 0.000 0.259 114 M C 1.863 178.249 176.300 0.144 0.000 1.086 114 M CA 0.556 55.928 55.300 0.119 0.000 1.096 114 M CB -0.891 31.663 32.600 -0.076 0.000 1.424 114 M HN 0.529 nan 8.290 nan 0.000 0.488 115 I N 1.239 121.877 120.570 0.113 0.000 2.315 115 I HA -0.238 3.932 4.170 0.000 0.000 0.251 115 I C 2.256 178.442 176.117 0.115 0.000 1.125 115 I CA 1.417 62.752 61.300 0.059 0.000 1.392 115 I CB -0.309 37.707 38.000 0.027 0.000 1.065 115 I HN 0.239 nan 8.210 nan 0.000 0.424 116 A N 0.155 123.105 122.820 0.216 0.000 2.125 116 A HA -0.026 4.294 4.320 0.000 0.000 0.219 116 A C 2.444 180.260 177.584 0.387 0.000 1.156 116 A CA 1.315 53.523 52.037 0.284 0.000 0.671 116 A CB -1.067 18.099 19.000 0.277 0.000 0.794 116 A HN 0.513 nan 8.150 nan 0.000 0.459 117 A N -0.401 122.631 122.820 0.353 0.000 2.076 117 A HA 0.189 4.509 4.320 0.000 0.000 0.220 117 A C 1.994 179.666 177.584 0.147 0.000 1.160 117 A CA 1.624 53.787 52.037 0.210 0.000 0.653 117 A CB -0.525 18.579 19.000 0.173 0.000 0.801 117 A HN 1.108 nan 8.150 nan 0.000 0.455 118 A N -2.104 120.775 122.820 0.099 0.000 2.415 118 A HA 0.474 4.794 4.320 0.000 0.000 0.248 118 A C 1.537 179.159 177.584 0.062 0.000 1.299 118 A CA 0.947 53.018 52.037 0.056 0.000 0.899 118 A CB -0.779 18.224 19.000 0.004 0.000 0.997 118 A HN 1.756 nan 8.150 nan 0.000 0.506 119 G N -2.607 106.252 108.800 0.098 0.000 2.213 119 G HA2 0.143 4.103 3.960 0.000 0.000 0.226 119 G HA3 0.143 4.103 3.960 0.000 0.000 0.226 119 G C 0.772 175.714 174.900 0.071 0.000 0.992 119 G CA 0.245 45.397 45.100 0.086 0.000 0.632 119 G HN 1.789 nan 8.290 nan 0.000 0.511 120 G N -0.183 108.654 108.800 0.062 0.000 2.677 120 G HA2 0.545 4.505 3.960 0.000 0.000 0.283 120 G HA3 0.545 4.505 3.960 0.000 0.000 0.283 120 G C 0.218 175.137 174.900 0.032 0.000 1.221 120 G CA 0.651 45.775 45.100 0.040 0.000 0.851 120 G HN 0.911 nan 8.290 nan 0.000 0.504 121 N N -0.355 118.351 118.700 0.010 0.000 2.322 121 N HA 0.210 4.950 4.740 0.000 0.000 0.194 121 N C 0.419 175.914 175.510 -0.026 0.000 1.126 121 N CA 0.687 53.734 53.050 -0.004 0.000 0.845 121 N CB 0.294 38.775 38.487 -0.010 0.000 0.976 121 N HN 0.854 nan 8.380 nan 0.000 0.475 122 S N -0.977 114.706 115.700 -0.030 0.000 2.661 122 S HA 0.570 5.040 4.470 0.000 0.000 0.268 122 S C -1.507 173.061 174.600 -0.054 0.000 1.162 122 S CA -1.047 57.118 58.200 -0.059 0.000 0.817 122 S CB 1.087 64.252 63.200 -0.059 0.000 1.141 122 S HN -0.067 nan 8.310 nan 0.000 0.477 123 I N 2.552 123.077 120.570 -0.075 0.000 2.448 123 I HA 0.480 4.650 4.170 0.000 0.000 0.281 123 I C -2.519 173.558 176.117 -0.067 0.000 1.027 123 I CA -2.174 59.084 61.300 -0.070 0.000 1.111 123 I CB 1.204 39.154 38.000 -0.083 0.000 1.236 123 I HN 0.522 nan 8.210 nan 0.000 0.452 124 P HA 0.149 nan 4.420 nan 0.000 0.276 124 P C -0.604 176.665 177.300 -0.051 0.000 1.252 124 P CA -0.340 62.730 63.100 -0.050 0.000 0.802 124 P CB 1.931 33.604 31.700 -0.045 0.000 1.035 125 C N 2.050 121.322 119.300 -0.045 0.000 2.301 125 C HA 0.732 5.192 4.460 0.000 0.000 0.323 125 C C 0.350 175.307 174.990 -0.055 0.000 1.265 125 C CA -0.288 58.703 59.018 -0.044 0.000 1.503 125 C CB -0.654 27.068 27.740 -0.030 0.000 2.195 125 C HN 0.681 nan 8.230 nan 0.000 0.477 126 A N 7.545 130.327 122.820 -0.064 0.000 2.388 126 A HA 0.659 4.979 4.320 0.000 0.000 0.257 126 A C -2.459 175.059 177.584 -0.110 0.000 1.095 126 A CA -0.936 51.045 52.037 -0.094 0.000 0.791 126 A CB -0.016 18.947 19.000 -0.061 0.000 1.029 126 A HN 0.776 nan 8.150 nan 0.000 0.489 127 P HA 0.026 nan 4.420 nan 0.000 0.268 127 P C -0.507 176.773 177.300 -0.035 0.000 1.208 127 P CA 0.281 63.260 63.100 -0.201 0.000 0.777 127 P CB 0.178 31.624 31.700 -0.424 0.000 0.875 128 Y N 2.444 122.771 120.300 0.045 0.000 2.578 128 Y HA 0.334 4.884 4.550 -0.000 0.000 0.339 128 Y C -0.099 175.924 175.900 0.206 0.000 1.231 128 Y CA 0.403 58.598 58.100 0.158 0.000 1.461 128 Y CB 0.118 38.694 38.460 0.192 0.000 1.323 128 Y HN 0.513 nan 8.280 nan 0.000 0.590 129 A N 3.517 125.734 122.820 -1.005 0.000 2.565 129 A HA 0.383 4.703 4.320 0.000 0.000 0.298 129 A C -0.559 176.563 177.584 -0.769 0.000 1.062 129 A CA -0.671 51.004 52.037 -0.603 0.000 0.723 129 A CB 0.343 19.260 19.000 -0.137 0.000 1.282 129 A HN 0.672 nan 8.150 nan 0.000 0.400 130 T N 3.113 117.398 114.554 -0.449 0.000 2.819 130 T HA 0.272 4.622 4.350 0.000 0.000 0.282 130 T C 0.532 175.079 174.700 -0.254 0.000 1.013 130 T CA 1.340 63.285 62.100 -0.259 0.000 1.159 130 T CB -0.917 67.822 68.868 -0.215 0.000 1.007 130 T HN 1.075 nan 8.240 nan 0.000 0.514 131 F N 1.052 120.962 119.950 -0.065 0.000 2.626 131 F HA 0.390 4.917 4.527 0.000 0.000 0.354 131 F C 1.354 177.070 175.800 -0.139 0.000 1.168 131 F CA -0.356 57.624 58.000 -0.033 0.000 1.368 131 F CB -0.362 38.654 39.000 0.028 0.000 1.092 131 F HN 0.738 nan 8.300 nan 0.000 0.612 132 G N 0.897 109.619 108.800 -0.130 0.000 2.196 132 G HA2 -0.305 3.655 3.960 0.000 0.000 0.268 132 G HA3 -0.305 3.655 3.960 0.000 0.000 0.268 132 G C 0.276 174.951 174.900 -0.375 0.000 0.975 132 G CA 0.673 45.584 45.100 -0.315 0.000 0.648 132 G HN 1.314 nan 8.290 nan 0.000 0.538 133 T N -2.976 111.383 114.554 -0.326 0.000 2.847 133 T HA 0.685 5.035 4.350 0.000 0.000 0.279 133 T C 1.167 175.717 174.700 -0.251 0.000 0.984 133 T CA 0.048 61.982 62.100 -0.276 0.000 0.988 133 T CB 1.808 70.531 68.868 -0.242 0.000 1.040 133 T HN 0.039 nan 8.240 nan 0.000 0.528 134 R N 0.105 120.479 120.500 -0.211 0.000 2.115 134 R HA 0.039 4.379 4.340 0.000 0.000 0.226 134 R C 2.349 178.531 176.300 -0.197 0.000 1.100 134 R CA 1.368 57.358 56.100 -0.184 0.000 0.980 134 R CB -0.728 29.489 30.300 -0.138 0.000 0.875 134 R HN 0.919 nan 8.270 nan 0.000 0.445 135 E N -0.052 120.015 120.200 -0.221 0.000 2.150 135 E HA -0.167 4.183 4.350 0.000 0.000 0.193 135 E C 1.714 178.033 176.600 -0.469 0.000 0.985 135 E CA 0.714 56.925 56.400 -0.315 0.000 0.814 135 E CB -0.026 29.521 29.700 -0.255 0.000 0.752 135 E HN 0.320 nan 8.360 nan 0.000 0.466 136 L N 0.638 121.685 121.223 -0.294 0.000 2.027 136 L HA -0.148 4.192 4.340 0.000 0.000 0.206 136 L C 2.370 179.180 176.870 -0.100 0.000 1.074 136 L CA 1.468 56.206 54.840 -0.169 0.000 0.745 136 L CB -0.336 41.685 42.059 -0.063 0.000 0.898 136 L HN 0.163 nan 8.230 nan 0.000 0.433 137 S N -0.202 115.439 115.700 -0.098 0.000 2.400 137 S HA -0.215 4.255 4.470 0.000 0.000 0.232 137 S C 1.615 176.177 174.600 -0.063 0.000 1.025 137 S CA 1.364 59.540 58.200 -0.040 0.000 0.993 137 S CB -0.163 62.995 63.200 -0.069 0.000 0.808 137 S HN 0.480 nan 8.310 nan 0.000 0.478 138 E N 0.458 120.572 120.200 -0.143 0.000 2.047 138 E HA -0.149 4.201 4.350 0.000 0.000 0.191 138 E C 1.869 178.457 176.600 -0.020 0.000 0.987 138 E CA 1.191 57.526 56.400 -0.108 0.000 0.799 138 E CB -0.231 29.376 29.700 -0.155 0.000 0.752 138 E HN 0.681 nan 8.360 nan 0.000 0.449 139 H N -0.256 118.795 119.070 -0.032 0.000 2.319 139 H HA -0.143 4.413 4.556 0.000 0.000 0.297 139 H C 2.274 177.570 175.328 -0.053 0.000 1.097 139 H CA 1.201 57.227 56.048 -0.037 0.000 1.285 139 H CB 0.025 29.763 29.762 -0.040 0.000 1.368 139 H HN -0.004 nan 8.280 nan 0.000 0.495 140 V N 0.963 120.914 119.914 0.062 0.000 2.287 140 V HA -0.306 3.814 4.120 0.000 0.000 0.248 140 V C 2.675 178.745 176.094 -0.040 0.000 1.053 140 V CA 1.705 63.979 62.300 -0.043 0.000 1.027 140 V CB -0.899 30.865 31.823 -0.100 0.000 0.646 140 V HN 0.562 nan 8.190 nan 0.000 0.447 141 A N -0.172 122.640 122.820 -0.014 0.000 1.877 141 A HA -0.191 4.129 4.320 0.000 0.000 0.216 141 A C 2.163 179.748 177.584 0.001 0.000 1.186 141 A CA 2.104 54.135 52.037 -0.009 0.000 0.620 141 A CB -0.610 18.390 19.000 0.000 0.000 0.822 141 A HN 0.462 nan 8.150 nan 0.000 0.443 142 L N -0.182 121.052 121.223 0.019 0.000 2.046 142 L HA -0.029 4.311 4.340 0.000 0.000 0.208 142 L C 2.575 179.447 176.870 0.004 0.000 1.077 142 L CA 2.243 57.095 54.840 0.020 0.000 0.747 142 L CB -0.829 41.257 42.059 0.046 0.000 0.896 142 L HN 0.325 nan 8.230 nan 0.000 0.432 143 A N -0.692 122.125 122.820 -0.005 0.000 1.972 143 A HA -0.102 4.218 4.320 0.000 0.000 0.219 143 A C 2.161 179.725 177.584 -0.034 0.000 1.169 143 A CA 1.808 53.829 52.037 -0.026 0.000 0.635 143 A CB -0.758 18.216 19.000 -0.043 0.000 0.810 143 A HN 0.501 nan 8.150 nan 0.000 0.446 144 L N -0.953 120.248 121.223 -0.037 0.000 2.592 144 L HA 0.018 4.358 4.340 0.000 0.000 0.227 144 L C 2.013 178.874 176.870 -0.015 0.000 1.127 144 L CA 0.008 54.825 54.840 -0.038 0.000 0.884 144 L CB -0.165 41.858 42.059 -0.060 0.000 1.065 144 L HN 0.262 nan 8.230 nan 0.000 0.457 145 K N 1.646 122.042 120.400 -0.007 0.000 2.044 145 K HA -0.172 4.148 4.320 0.000 0.000 0.210 145 K C 1.007 177.611 176.600 0.006 0.000 1.049 145 K CA 1.694 57.983 56.287 0.004 0.000 0.927 145 K CB -0.196 32.308 32.500 0.007 0.000 0.713 145 K HN 0.450 nan 8.250 nan 0.000 0.443 146 N N -0.187 118.515 118.700 0.002 0.000 2.433 146 N HA 0.063 4.803 4.740 0.000 0.000 0.270 146 N C -0.450 175.065 175.510 0.009 0.000 1.354 146 N CA -0.280 52.775 53.050 0.008 0.000 0.889 146 N CB 0.606 39.098 38.487 0.009 0.000 1.285 146 N HN -0.135 nan 8.380 nan 0.000 0.503 147 R N -0.271 120.230 120.500 0.002 0.000 2.764 147 R HA 0.377 4.718 4.340 0.000 0.000 0.270 147 R C -0.063 176.233 176.300 -0.007 0.000 1.014 147 R CA -0.457 55.642 56.100 -0.001 0.000 0.904 147 R CB 1.344 31.634 30.300 -0.017 0.000 1.236 147 R HN 0.063 nan 8.270 nan 0.000 0.466 148 K N -0.018 120.380 120.400 -0.004 0.000 2.355 148 K HA 0.405 4.725 4.320 0.000 0.000 0.198 148 K C 0.070 176.648 176.600 -0.036 0.000 1.039 148 K CA 0.183 56.466 56.287 -0.008 0.000 1.075 148 K CB 1.368 33.882 32.500 0.023 0.000 0.870 148 K HN 0.532 nan 8.250 nan 0.000 0.540 149 A N 0.638 123.429 122.820 -0.048 0.000 2.498 149 A HA 0.636 4.956 4.320 0.000 0.000 0.298 149 A C -1.026 176.511 177.584 -0.079 0.000 1.075 149 A CA -0.506 51.488 52.037 -0.073 0.000 0.714 149 A CB 2.111 21.067 19.000 -0.073 0.000 1.299 149 A HN -0.071 nan 8.150 nan 0.000 0.407 150 T N 1.128 115.623 114.554 -0.099 0.000 2.982 150 T HA 0.566 4.916 4.350 0.000 0.000 0.321 150 T C -0.952 173.687 174.700 -0.102 0.000 1.229 150 T CA -0.415 61.627 62.100 -0.097 0.000 1.044 150 T CB 0.474 69.278 68.868 -0.108 0.000 1.184 150 T HN 0.595 nan 8.240 nan 0.000 0.477 151 L N 3.102 124.278 121.223 -0.078 0.000 2.439 151 L HA 0.679 5.019 4.340 0.000 0.000 0.259 151 L C -0.821 176.005 176.870 -0.074 0.000 1.129 151 L CA -1.029 53.772 54.840 -0.065 0.000 0.803 151 L CB 0.602 42.637 42.059 -0.040 0.000 1.161 151 L HN 0.399 nan 8.230 nan 0.000 0.462 152 L N 1.137 122.324 121.223 -0.059 0.000 2.404 152 L HA 0.287 4.627 4.340 0.000 0.000 0.272 152 L C -0.116 176.792 176.870 0.063 0.000 0.980 152 L CA -0.003 54.808 54.840 -0.048 0.000 0.836 152 L CB 1.552 43.501 42.059 -0.185 0.000 1.238 152 L HN 0.498 nan 8.230 nan 0.000 0.408 153 Q N 3.651 123.507 119.800 0.093 0.000 2.308 153 Q HA -0.113 4.227 4.340 0.000 0.000 0.313 153 Q C -0.103 176.069 176.000 0.285 0.000 1.075 153 Q CA 0.741 56.612 55.803 0.114 0.000 0.995 153 Q CB 0.080 28.909 28.738 0.151 0.000 1.107 153 Q HN 0.607 nan 8.270 nan 0.000 0.380 154 H N 1.221 120.379 119.070 0.147 0.000 2.936 154 H HA -0.236 4.320 4.556 0.000 0.000 0.276 154 H C -0.046 175.402 175.328 0.201 0.000 1.216 154 H CA 1.654 57.766 56.048 0.107 0.000 1.132 154 H CB -1.520 28.228 29.762 -0.023 0.000 1.303 154 H HN 0.983 nan 8.280 nan 0.000 0.370 155 H N -2.290 116.832 119.070 0.088 0.000 1.764 155 H HA 0.401 4.958 4.556 0.000 0.000 0.140 155 H C 1.255 176.499 175.328 -0.140 0.000 1.105 155 H CA 0.571 56.608 56.048 -0.017 0.000 1.101 155 H CB 1.151 31.009 29.762 0.160 0.000 0.739 155 H HN 0.382 nan 8.280 nan 0.000 0.284 156 G N 1.326 110.223 108.800 0.162 0.000 2.513 156 G HA2 0.201 4.161 3.960 0.000 0.000 0.182 156 G HA3 0.201 4.161 3.960 0.000 0.000 0.182 156 G C -2.200 172.722 174.900 0.037 0.000 1.190 156 G CA -0.072 45.099 45.100 0.118 0.000 0.987 156 G HN 0.225 nan 8.290 nan 0.000 0.479 157 L N 0.607 121.859 121.223 0.049 0.000 2.445 157 L HA 0.746 5.086 4.340 0.000 0.000 0.262 157 L C -1.279 175.624 176.870 0.055 0.000 0.974 157 L CA -0.791 54.047 54.840 -0.003 0.000 0.822 157 L CB 1.619 43.659 42.059 -0.031 0.000 1.339 157 L HN 0.567 nan 8.230 nan 0.000 0.409 158 I N 3.663 124.177 120.570 -0.093 0.000 2.436 158 I HA 0.590 4.761 4.170 0.000 0.000 0.289 158 I C -0.034 175.991 176.117 -0.153 0.000 1.010 158 I CA -0.428 60.757 61.300 -0.192 0.000 1.098 158 I CB 1.810 39.544 38.000 -0.444 0.000 1.266 158 I HN 0.738 nan 8.210 nan 0.000 0.434 159 A N 5.944 128.692 122.820 -0.120 0.000 2.401 159 A HA 0.833 5.153 4.320 0.000 0.000 0.310 159 A C -0.708 176.832 177.584 -0.073 0.000 1.075 159 A CA -0.499 51.490 52.037 -0.080 0.000 0.746 159 A CB 1.820 20.792 19.000 -0.047 0.000 1.277 159 A HN 0.889 nan 8.150 nan 0.000 0.425 160 C N 0.580 119.856 119.300 -0.040 0.000 2.888 160 C HA 1.024 5.484 4.460 0.000 0.000 0.308 160 C C -0.853 174.162 174.990 0.042 0.000 1.213 160 C CA -0.432 58.575 59.018 -0.017 0.000 1.461 160 C CB 1.571 29.270 27.740 -0.068 0.000 1.934 160 C HN 1.053 nan 8.230 nan 0.000 0.474 161 E N 0.100 120.347 120.200 0.077 0.000 2.377 161 E HA 0.324 4.674 4.350 0.000 0.000 0.266 161 E C 0.751 177.411 176.600 0.099 0.000 1.111 161 E CA 0.154 56.608 56.400 0.089 0.000 0.889 161 E CB 1.320 31.084 29.700 0.106 0.000 1.644 161 E HN 1.312 nan 8.360 nan 0.000 0.464 162 V N -0.324 119.638 119.914 0.080 0.000 2.626 162 V HA 0.098 4.218 4.120 0.000 0.000 0.252 162 V C 0.520 176.660 176.094 0.077 0.000 1.067 162 V CA 1.917 64.260 62.300 0.071 0.000 1.081 162 V CB -0.848 31.001 31.823 0.044 0.000 0.686 162 V HN 0.550 nan 8.190 nan 0.000 0.468 163 N N -1.828 116.919 118.700 0.079 0.000 3.039 163 N HA 0.327 5.067 4.740 0.000 0.000 0.257 163 N C 0.063 175.629 175.510 0.094 0.000 1.497 163 N CA -0.430 52.669 53.050 0.082 0.000 0.861 163 N CB 1.011 39.530 38.487 0.054 0.000 1.479 163 N HN 0.000 nan 8.380 nan 0.000 0.547 164 L N -0.230 121.048 121.223 0.092 0.000 2.083 164 L HA -0.038 4.302 4.340 0.000 0.000 0.209 164 L C 2.371 179.297 176.870 0.094 0.000 1.083 164 L CA 1.510 56.408 54.840 0.097 0.000 0.752 164 L CB -0.349 41.763 42.059 0.088 0.000 0.899 164 L HN 0.708 nan 8.230 nan 0.000 0.433 165 E N 0.133 120.378 120.200 0.075 0.000 2.038 165 E HA -0.231 4.119 4.350 0.000 0.000 0.195 165 E C 2.165 178.834 176.600 0.115 0.000 1.000 165 E CA 1.169 57.612 56.400 0.072 0.000 0.803 165 E CB 0.194 29.912 29.700 0.031 0.000 0.750 165 E HN 0.264 nan 8.360 nan 0.000 0.448 166 K N -0.025 120.432 120.400 0.095 0.000 2.097 166 K HA -0.061 4.259 4.320 0.000 0.000 0.205 166 K C 1.984 178.736 176.600 0.253 0.000 1.050 166 K CA 0.876 57.258 56.287 0.157 0.000 0.938 166 K CB -0.281 32.261 32.500 0.072 0.000 0.718 166 K HN 0.120 nan 8.250 nan 0.000 0.442 167 A N 2.185 125.103 122.820 0.163 0.000 1.877 167 A HA -0.145 4.175 4.320 0.000 0.000 0.216 167 A C 2.144 179.808 177.584 0.134 0.000 1.186 167 A CA 1.107 53.224 52.037 0.134 0.000 0.620 167 A CB -0.647 18.414 19.000 0.101 0.000 0.822 167 A HN 0.218 nan 8.150 nan 0.000 0.443 168 L N -1.519 119.787 121.223 0.139 0.000 2.012 168 L HA -0.201 4.139 4.340 0.000 0.000 0.210 168 L C 2.315 179.275 176.870 0.150 0.000 1.073 168 L CA 2.777 57.689 54.840 0.119 0.000 0.748 168 L CB -1.006 41.115 42.059 0.103 0.000 0.891 168 L HN 0.755 nan 8.230 nan 0.000 0.431 169 W N 0.530 121.841 121.300 0.019 0.000 2.338 169 W HA -0.250 4.410 4.660 0.000 0.000 0.304 169 W C 2.521 179.067 176.519 0.045 0.000 1.212 169 W CA 1.792 59.151 57.345 0.025 0.000 1.264 169 W CB -0.334 29.120 29.460 -0.009 0.000 1.142 169 W HN 0.129 nan 8.180 nan 0.000 0.512 170 L N 0.560 121.827 121.223 0.074 0.000 2.093 170 L HA -0.117 4.224 4.340 0.000 0.000 0.208 170 L C 2.401 179.136 176.870 -0.226 0.000 1.085 170 L CA 1.826 56.555 54.840 -0.186 0.000 0.755 170 L CB -0.984 41.110 42.059 0.059 0.000 0.904 170 L HN 0.129 nan 8.230 nan 0.000 0.435 171 A N -0.903 121.859 122.820 -0.097 0.000 1.898 171 A HA -0.311 4.009 4.320 0.000 0.000 0.216 171 A C 2.016 179.524 177.584 -0.127 0.000 1.181 171 A CA 1.763 53.746 52.037 -0.089 0.000 0.620 171 A CB -0.856 18.126 19.000 -0.029 0.000 0.819 171 A HN 0.676 nan 8.150 nan 0.000 0.442 172 H N -0.500 118.449 119.070 -0.202 0.000 2.321 172 H HA -0.148 4.408 4.556 0.000 0.000 0.300 172 H C 2.031 177.179 175.328 -0.300 0.000 1.087 172 H CA 2.114 58.034 56.048 -0.213 0.000 1.319 172 H CB -0.078 29.577 29.762 -0.179 0.000 1.379 172 H HN 0.427 nan 8.280 nan 0.000 0.501 173 E N 0.020 119.929 120.200 -0.485 0.000 2.085 173 E HA -0.127 4.223 4.350 0.000 0.000 0.194 173 E C 2.337 178.683 176.600 -0.423 0.000 0.994 173 E CA 1.360 57.415 56.400 -0.575 0.000 0.801 173 E CB -0.413 28.709 29.700 -0.963 0.000 0.743 173 E HN 0.400 nan 8.360 nan 0.000 0.453 174 V N 0.724 120.440 119.914 -0.330 0.000 2.490 174 V HA -0.201 3.919 4.120 0.000 0.000 0.250 174 V C 2.276 178.248 176.094 -0.203 0.000 1.061 174 V CA 1.891 64.056 62.300 -0.226 0.000 1.064 174 V CB -0.542 31.181 31.823 -0.167 0.000 0.670 174 V HN 0.237 nan 8.190 nan 0.000 0.461 175 E N 0.551 120.606 120.200 -0.242 0.000 2.047 175 E HA -0.143 4.207 4.350 0.000 0.000 0.191 175 E C 2.113 178.573 176.600 -0.233 0.000 0.987 175 E CA 1.400 57.687 56.400 -0.188 0.000 0.799 175 E CB -0.464 29.111 29.700 -0.208 0.000 0.752 175 E HN 0.332 nan 8.360 nan 0.000 0.449 176 V N 0.791 120.492 119.914 -0.354 0.000 2.332 176 V HA -0.258 3.862 4.120 0.000 0.000 0.248 176 V C 2.510 178.445 176.094 -0.265 0.000 1.055 176 V CA 1.694 63.796 62.300 -0.330 0.000 1.038 176 V CB -0.493 31.110 31.823 -0.366 0.000 0.651 176 V HN 0.268 nan 8.190 nan 0.000 0.450 177 L N -0.185 120.889 121.223 -0.249 0.000 2.017 177 L HA -0.161 4.179 4.340 0.000 0.000 0.208 177 L C 2.774 179.581 176.870 -0.105 0.000 1.073 177 L CA 1.565 56.293 54.840 -0.188 0.000 0.745 177 L CB -0.903 41.049 42.059 -0.179 0.000 0.894 177 L HN 0.352 nan 8.230 nan 0.000 0.432 178 A N -0.196 122.572 122.820 -0.086 0.000 1.881 178 A HA -0.388 3.932 4.320 0.000 0.000 0.219 178 A C 2.242 179.823 177.584 -0.004 0.000 1.215 178 A CA 2.477 54.515 52.037 0.001 0.000 0.648 178 A CB -0.951 18.058 19.000 0.014 0.000 0.832 178 A HN 0.519 nan 8.150 nan 0.000 0.455 179 Q N -0.579 119.131 119.800 -0.151 0.000 2.112 179 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 179 Q C 1.997 177.890 176.000 -0.178 0.000 0.987 179 Q CA 1.961 57.553 55.803 -0.352 0.000 0.858 179 Q CB -0.304 28.068 28.738 -0.610 0.000 0.905 179 Q HN 0.715 nan 8.270 nan 0.000 0.420 180 L N -0.688 120.461 121.223 -0.122 0.000 2.141 180 L HA -0.175 4.165 4.340 0.000 0.000 0.209 180 L C 2.339 179.245 176.870 0.060 0.000 1.094 180 L CA 0.901 55.712 54.840 -0.049 0.000 0.763 180 L CB -0.545 41.479 42.059 -0.058 0.000 0.908 180 L HN 0.340 nan 8.230 nan 0.000 0.437 181 Y N 0.826 121.080 120.300 -0.076 0.000 2.163 181 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 181 Y C 2.301 178.178 175.900 -0.038 0.000 1.136 181 Y CA 1.227 59.299 58.100 -0.046 0.000 1.147 181 Y CB -0.391 38.044 38.460 -0.042 0.000 0.987 181 Y HN -0.022 nan 8.280 nan 0.000 0.509 182 L N -1.008 120.189 121.223 -0.043 0.000 1.989 182 L HA -0.285 4.055 4.340 0.000 0.000 0.211 182 L C 2.301 179.118 176.870 -0.089 0.000 1.071 182 L CA 2.092 56.865 54.840 -0.111 0.000 0.749 182 L CB -1.163 40.885 42.059 -0.018 0.000 0.890 182 L HN 0.140 nan 8.230 nan 0.000 0.431 183 T N -1.116 113.402 114.554 -0.060 0.000 2.699 183 T HA -0.210 4.140 4.350 0.000 0.000 0.268 183 T C 1.831 176.505 174.700 -0.044 0.000 1.036 183 T CA 2.066 64.136 62.100 -0.050 0.000 1.147 183 T CB -0.510 68.325 68.868 -0.056 0.000 0.862 183 T HN 0.590 nan 8.240 nan 0.000 0.446 184 T N 0.371 114.906 114.554 -0.032 0.000 2.978 184 T HA 0.126 4.476 4.350 0.000 0.000 0.262 184 T C 1.889 176.559 174.700 -0.051 0.000 1.063 184 T CA 0.182 62.272 62.100 -0.017 0.000 1.140 184 T CB -0.505 68.380 68.868 0.028 0.000 0.886 184 T HN 0.085 nan 8.240 nan 0.000 0.470 185 L N 1.862 123.010 121.223 -0.126 0.000 2.127 185 L HA 0.201 4.541 4.340 0.000 0.000 0.211 185 L C 2.817 179.613 176.870 -0.123 0.000 1.089 185 L CA 1.436 56.159 54.840 -0.195 0.000 0.757 185 L CB -1.135 40.676 42.059 -0.414 0.000 0.899 185 L HN 0.408 nan 8.230 nan 0.000 0.434 186 A N -0.990 121.775 122.820 -0.093 0.000 2.015 186 A HA -0.110 4.210 4.320 0.000 0.000 0.219 186 A C 2.025 179.582 177.584 -0.044 0.000 1.163 186 A CA 1.543 53.542 52.037 -0.063 0.000 0.646 186 A CB -0.465 18.505 19.000 -0.049 0.000 0.806 186 A HN 0.371 nan 8.150 nan 0.000 0.448 187 I N -1.577 118.970 120.570 -0.038 0.000 2.405 187 I HA 0.056 4.226 4.170 0.000 0.000 0.236 187 I C 1.321 177.425 176.117 -0.022 0.000 1.071 187 I CA 1.307 62.592 61.300 -0.024 0.000 1.398 187 I CB -1.464 36.526 38.000 -0.016 0.000 1.162 187 I HN 0.246 nan 8.210 nan 0.000 0.432 188 T N 0.256 114.798 114.554 -0.021 0.000 2.916 188 T HA 0.429 4.779 4.350 0.000 0.000 0.292 188 T C -1.643 173.046 174.700 -0.020 0.000 1.055 188 T CA -0.435 61.656 62.100 -0.014 0.000 1.009 188 T CB 1.899 70.766 68.868 -0.002 0.000 1.118 188 T HN 0.160 nan 8.240 nan 0.000 0.497 189 D N 2.412 122.804 120.400 -0.012 0.000 2.891 189 D HA 0.429 5.069 4.640 0.000 0.000 0.224 189 D C -2.078 174.225 176.300 0.005 0.000 1.321 189 D CA -0.854 53.140 54.000 -0.009 0.000 0.929 189 D CB 1.705 42.488 40.800 -0.028 0.000 1.551 189 D HN 0.461 nan 8.370 nan 0.000 0.574 190 P HA 0.376 nan 4.420 nan 0.000 0.279 190 P C -0.529 176.803 177.300 0.052 0.000 1.282 190 P CA -0.547 62.579 63.100 0.044 0.000 0.788 190 P CB 0.742 32.472 31.700 0.050 0.000 1.139 191 V N 0.870 120.843 119.914 0.098 0.000 2.539 191 V HA 0.248 4.369 4.120 0.000 0.000 0.292 191 V C -2.030 174.110 176.094 0.076 0.000 1.045 191 V CA -1.501 60.861 62.300 0.103 0.000 0.945 191 V CB 0.545 32.487 31.823 0.199 0.000 0.993 191 V HN 0.590 nan 8.190 nan 0.000 0.464 192 P HA 0.249 nan 4.420 nan 0.000 0.267 192 P C -0.777 176.542 177.300 0.032 0.000 1.205 192 P CA 0.205 63.326 63.100 0.035 0.000 0.765 192 P CB 0.568 32.285 31.700 0.029 0.000 0.828 193 V N 1.343 121.267 119.914 0.017 0.000 3.074 193 V HA 0.545 4.665 4.120 0.000 0.000 0.314 193 V C -0.507 175.586 176.094 -0.002 0.000 1.117 193 V CA -1.259 61.043 62.300 0.004 0.000 1.014 193 V CB 1.575 33.392 31.823 -0.010 0.000 1.057 193 V HN 0.188 nan 8.190 nan 0.000 0.438 194 L N 2.869 124.088 121.223 -0.007 0.000 2.371 194 L HA 0.519 4.859 4.340 0.000 0.000 0.272 194 L C 1.078 177.941 176.870 -0.012 0.000 1.124 194 L CA 0.018 54.852 54.840 -0.010 0.000 0.816 194 L CB 1.502 43.555 42.059 -0.009 0.000 1.129 194 L HN 1.046 nan 8.230 nan 0.000 0.448 195 S N 0.130 115.822 115.700 -0.014 0.000 2.589 195 S HA 0.025 4.495 4.470 0.000 0.000 0.265 195 S C 0.610 175.200 174.600 -0.016 0.000 1.342 195 S CA -0.589 57.603 58.200 -0.014 0.000 1.005 195 S CB 0.884 64.076 63.200 -0.015 0.000 0.909 195 S HN 0.627 nan 8.310 nan 0.000 0.555 196 D N 1.196 121.587 120.400 -0.014 0.000 2.182 196 D HA -0.067 4.573 4.640 0.000 0.000 0.201 196 D C 1.827 178.116 176.300 -0.018 0.000 0.986 196 D CA 1.621 55.613 54.000 -0.014 0.000 0.847 196 D CB -0.267 40.526 40.800 -0.011 0.000 0.942 196 D HN 0.803 nan 8.370 nan 0.000 0.467 197 E N 0.147 120.335 120.200 -0.020 0.000 2.072 197 E HA -0.160 4.190 4.350 0.000 0.000 0.191 197 E C 1.856 178.436 176.600 -0.034 0.000 0.985 197 E CA 0.844 57.230 56.400 -0.024 0.000 0.801 197 E CB 0.035 29.721 29.700 -0.024 0.000 0.750 197 E HN 0.076 nan 8.360 nan 0.000 0.452 198 E N 0.962 121.142 120.200 -0.035 0.000 2.051 198 E HA -0.148 4.202 4.350 0.000 0.000 0.192 198 E C 1.834 178.401 176.600 -0.055 0.000 0.991 198 E CA 0.933 57.304 56.400 -0.047 0.000 0.799 198 E CB -0.115 29.560 29.700 -0.041 0.000 0.748 198 E HN 0.164 nan 8.360 nan 0.000 0.449 199 I N 0.636 121.184 120.570 -0.037 0.000 2.361 199 I HA -0.199 3.971 4.170 0.000 0.000 0.251 199 I C 2.233 178.323 176.117 -0.045 0.000 1.133 199 I CA 1.257 62.538 61.300 -0.033 0.000 1.413 199 I CB -1.510 36.484 38.000 -0.010 0.000 1.073 199 I HN 0.111 nan 8.210 nan 0.000 0.424 200 A N 0.603 123.400 122.820 -0.038 0.000 1.969 200 A HA -0.085 4.235 4.320 0.000 0.000 0.218 200 A C 2.569 180.117 177.584 -0.059 0.000 1.169 200 A CA 1.183 53.198 52.037 -0.037 0.000 0.635 200 A CB -0.759 18.226 19.000 -0.025 0.000 0.810 200 A HN 0.227 nan 8.150 nan 0.000 0.445 201 V N -0.374 119.496 119.914 -0.074 0.000 2.295 201 V HA -0.233 3.887 4.120 0.000 0.000 0.246 201 V C 2.606 178.608 176.094 -0.152 0.000 1.049 201 V CA 2.076 64.319 62.300 -0.094 0.000 1.024 201 V CB -0.639 31.130 31.823 -0.091 0.000 0.648 201 V HN 0.377 nan 8.190 nan 0.000 0.447 202 V N -0.331 119.464 119.914 -0.198 0.000 2.287 202 V HA -0.294 3.826 4.120 0.000 0.000 0.248 202 V C 2.325 178.157 176.094 -0.436 0.000 1.053 202 V CA 2.115 64.195 62.300 -0.366 0.000 1.027 202 V CB -0.566 31.056 31.823 -0.334 0.000 0.646 202 V HN 0.438 nan 8.190 nan 0.000 0.447 203 L N -0.312 120.779 121.223 -0.219 0.000 2.012 203 L HA -0.248 4.092 4.340 0.000 0.000 0.210 203 L C 2.656 179.500 176.870 -0.044 0.000 1.073 203 L CA 2.017 56.804 54.840 -0.089 0.000 0.748 203 L CB -0.511 41.545 42.059 -0.005 0.000 0.891 203 L HN 0.364 nan 8.230 nan 0.000 0.431 204 E N 0.461 120.627 120.200 -0.057 0.000 2.038 204 E HA -0.286 4.064 4.350 0.000 0.000 0.195 204 E C 2.093 178.679 176.600 -0.024 0.000 1.000 204 E CA 1.625 58.009 56.400 -0.026 0.000 0.803 204 E CB -0.029 29.651 29.700 -0.034 0.000 0.750 204 E HN 0.127 nan 8.360 nan 0.000 0.448 205 K N -0.942 119.405 120.400 -0.088 0.000 2.074 205 K HA -0.104 4.217 4.320 0.000 0.000 0.209 205 K C 0.251 176.882 176.600 0.051 0.000 1.048 205 K CA 0.925 57.169 56.287 -0.072 0.000 0.926 205 K CB -0.266 32.129 32.500 -0.175 0.000 0.713 205 K HN 0.006 nan 8.250 nan 0.000 0.444 206 F N 0.000 119.971 119.950 0.035 0.000 2.286 206 F HA 0.000 4.527 4.527 0.000 0.000 0.279 206 F CA 0.000 58.026 58.000 0.044 0.000 1.383 206 F CB 0.000 39.044 39.000 0.073 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574