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 2fd5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDKKTQTRA RILGAATQAL LERGAVEPSV GEVMGAAGLT VGGFYAHFQS DATA SEQUENCE KDALMLEAFE QLLGKRRELL GELDPGLSGK ERRALAAAFY LSRKHRDAQV DATA SEQUENCE DAGCPLPATL AEVARLPEGF REVLSRHVEI MVTSLAESPE ETDVALADLV DATA SEQUENCE LMIGGLALAR ALGPGELSDR VLRAAKQAVN 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.388 118.087 115.700 -0.002 0.000 3.939 2 S HA 0.862 5.333 4.470 0.000 0.000 0.302 2 S C -2.145 172.456 174.600 0.000 0.000 1.108 2 S CA 0.300 58.500 58.200 -0.001 0.000 1.225 2 S CB 1.414 64.613 63.200 -0.002 0.000 1.467 2 S HN 0.894 nan 8.310 nan 0.000 0.735 3 D N -0.927 119.475 120.400 0.002 0.000 2.653 3 D HA 0.411 5.051 4.640 0.000 0.000 0.258 3 D C -0.119 176.188 176.300 0.010 0.000 1.252 3 D CA -0.670 53.334 54.000 0.005 0.000 0.777 3 D CB 0.705 41.508 40.800 0.005 0.000 1.339 3 D HN 0.191 nan 8.370 nan 0.000 0.422 4 K N 0.362 120.771 120.400 0.016 0.000 2.155 4 K HA -0.085 4.235 4.320 0.000 0.000 0.203 4 K C 1.599 178.224 176.600 0.042 0.000 1.052 4 K CA 0.825 57.127 56.287 0.024 0.000 0.948 4 K CB -0.156 32.360 32.500 0.026 0.000 0.728 4 K HN 0.483 nan 8.250 nan 0.000 0.448 5 K N 1.027 121.459 120.400 0.053 0.000 2.001 5 K HA -0.101 4.219 4.320 0.000 0.000 0.208 5 K C 1.977 178.622 176.600 0.075 0.000 1.048 5 K CA 1.714 58.064 56.287 0.106 0.000 0.932 5 K CB -0.046 32.493 32.500 0.064 0.000 0.715 5 K HN -0.025 nan 8.250 nan 0.000 0.437 6 T N 1.101 115.672 114.554 0.028 0.000 2.684 6 T HA -0.222 4.128 4.350 0.000 0.000 0.267 6 T C 1.868 176.561 174.700 -0.012 0.000 1.036 6 T CA 1.683 63.785 62.100 0.004 0.000 1.148 6 T CB -0.227 68.641 68.868 -0.001 0.000 0.863 6 T HN 0.387 nan 8.240 nan 0.000 0.436 7 Q N 0.137 119.932 119.800 -0.008 0.000 2.050 7 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 7 Q C 2.418 178.393 176.000 -0.041 0.000 0.980 7 Q CA 1.670 57.463 55.803 -0.016 0.000 0.840 7 Q CB -0.207 28.527 28.738 -0.006 0.000 0.898 7 Q HN 0.449 nan 8.270 nan 0.000 0.424 8 T N 0.328 114.845 114.554 -0.060 0.000 2.708 8 T HA -0.179 4.171 4.350 0.000 0.000 0.266 8 T C 1.668 176.197 174.700 -0.285 0.000 1.037 8 T CA 1.400 63.415 62.100 -0.141 0.000 1.146 8 T CB -0.245 68.558 68.868 -0.108 0.000 0.865 8 T HN 0.299 nan 8.240 nan 0.000 0.435 9 R N 0.850 121.139 120.500 -0.352 0.000 2.083 9 R HA -0.096 4.244 4.340 0.000 0.000 0.237 9 R C 2.631 178.915 176.300 -0.027 0.000 1.137 9 R CA 1.558 57.499 56.100 -0.264 0.000 0.951 9 R CB -0.507 29.703 30.300 -0.150 0.000 0.851 9 R HN 0.378 nan 8.270 nan 0.000 0.434 10 A N 0.955 123.760 122.820 -0.025 0.000 1.940 10 A HA -0.188 4.132 4.320 0.000 0.000 0.219 10 A C 2.172 179.761 177.584 0.007 0.000 1.176 10 A CA 1.548 53.591 52.037 0.009 0.000 0.631 10 A CB -0.449 18.550 19.000 -0.002 0.000 0.814 10 A HN 0.372 nan 8.150 nan 0.000 0.446 11 R N -0.686 119.805 120.500 -0.016 0.000 2.081 11 R HA -0.020 4.320 4.340 0.000 0.000 0.235 11 R C 1.983 178.283 176.300 -0.000 0.000 1.131 11 R CA 1.547 57.640 56.100 -0.011 0.000 0.960 11 R CB -0.436 29.852 30.300 -0.020 0.000 0.856 11 R HN 0.590 nan 8.270 nan 0.000 0.436 12 I N 0.322 120.896 120.570 0.008 0.000 2.202 12 I HA -0.267 3.903 4.170 0.000 0.000 0.242 12 I C 2.213 178.330 176.117 -0.000 0.000 1.091 12 I CA 0.836 62.157 61.300 0.035 0.000 1.368 12 I CB -0.196 37.878 38.000 0.122 0.000 1.058 12 I HN 0.125 nan 8.210 nan 0.000 0.410 13 L N 1.105 122.355 121.223 0.044 0.000 2.083 13 L HA -0.077 4.263 4.340 0.000 0.000 0.209 13 L C 2.320 179.189 176.870 -0.002 0.000 1.083 13 L CA 2.014 56.860 54.840 0.009 0.000 0.752 13 L CB -1.124 41.003 42.059 0.114 0.000 0.899 13 L HN 0.199 nan 8.230 nan 0.000 0.433 14 G N -1.164 107.640 108.800 0.007 0.000 2.421 14 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 14 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 14 G C 1.612 176.509 174.900 -0.006 0.000 1.171 14 G CA 0.779 45.879 45.100 0.001 0.000 0.775 14 G HN 0.593 nan 8.290 nan 0.000 0.543 15 A N 1.082 123.897 122.820 -0.009 0.000 1.933 15 A HA 0.281 4.601 4.320 0.000 0.000 0.218 15 A C 2.803 180.374 177.584 -0.022 0.000 1.175 15 A CA 2.225 54.254 52.037 -0.014 0.000 0.628 15 A CB -0.725 18.267 19.000 -0.013 0.000 0.814 15 A HN 0.771 nan 8.150 nan 0.000 0.444 16 A N -0.142 122.656 122.820 -0.036 0.000 1.877 16 A HA -0.103 4.217 4.320 0.000 0.000 0.216 16 A C 2.468 180.045 177.584 -0.010 0.000 1.186 16 A CA 2.561 54.571 52.037 -0.044 0.000 0.620 16 A CB -1.440 17.501 19.000 -0.098 0.000 0.822 16 A HN 0.760 nan 8.150 nan 0.000 0.443 17 T N -2.918 111.635 114.554 -0.002 0.000 2.788 17 T HA -0.189 4.162 4.350 0.000 0.000 0.268 17 T C 1.923 176.634 174.700 0.019 0.000 1.044 17 T CA 1.439 63.550 62.100 0.019 0.000 1.139 17 T CB -0.361 68.514 68.868 0.012 0.000 0.867 17 T HN 0.364 nan 8.240 nan 0.000 0.454 18 Q N 1.305 121.109 119.800 0.007 0.000 2.050 18 Q HA 0.041 4.382 4.340 0.000 0.000 0.202 18 Q C 2.851 178.855 176.000 0.007 0.000 0.980 18 Q CA 1.976 57.783 55.803 0.006 0.000 0.840 18 Q CB -1.009 27.729 28.738 -0.001 0.000 0.898 18 Q HN 0.720 nan 8.270 nan 0.000 0.424 19 A N 0.784 123.604 122.820 0.000 0.000 1.902 19 A HA -0.181 4.139 4.320 0.000 0.000 0.217 19 A C 2.153 179.743 177.584 0.010 0.000 1.181 19 A CA 1.467 53.502 52.037 -0.003 0.000 0.623 19 A CB -0.712 18.277 19.000 -0.018 0.000 0.818 19 A HN 0.345 nan 8.150 nan 0.000 0.443 20 L N -0.277 120.964 121.223 0.029 0.000 2.017 20 L HA -0.104 4.236 4.340 0.000 0.000 0.208 20 L C 2.292 179.203 176.870 0.069 0.000 1.073 20 L CA 1.701 56.580 54.840 0.064 0.000 0.745 20 L CB -0.466 41.663 42.059 0.116 0.000 0.894 20 L HN 0.398 nan 8.230 nan 0.000 0.432 21 L N -0.780 120.477 121.223 0.056 0.000 2.079 21 L HA -0.235 4.105 4.340 0.000 0.000 0.210 21 L C 2.411 179.296 176.870 0.026 0.000 1.081 21 L CA 1.712 56.580 54.840 0.046 0.000 0.752 21 L CB -0.406 41.674 42.059 0.035 0.000 0.896 21 L HN 0.420 nan 8.230 nan 0.000 0.433 22 E N -0.864 119.346 120.200 0.016 0.000 2.127 22 E HA -0.003 4.347 4.350 0.000 0.000 0.191 22 E C 1.630 178.230 176.600 0.000 0.000 0.964 22 E CA 0.412 56.814 56.400 0.003 0.000 0.832 22 E CB 0.320 30.020 29.700 -0.001 0.000 0.790 22 E HN 0.372 nan 8.360 nan 0.000 0.465 23 R N -0.123 120.377 120.500 0.001 0.000 2.531 23 R HA 0.262 4.603 4.340 0.000 0.000 0.316 23 R C 0.337 176.629 176.300 -0.014 0.000 0.955 23 R CA 0.292 56.386 56.100 -0.009 0.000 1.120 23 R CB 1.747 32.037 30.300 -0.016 0.000 1.361 23 R HN 0.151 nan 8.270 nan 0.000 0.534 24 G N 0.884 109.685 108.800 0.001 0.000 2.681 24 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 24 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 24 G C 0.312 175.194 174.900 -0.030 0.000 1.353 24 G CA -0.270 44.824 45.100 -0.010 0.000 0.872 24 G HN 0.212 nan 8.290 nan 0.000 0.557 25 A N -1.572 121.191 122.820 -0.095 0.000 2.169 25 A HA 0.581 4.901 4.320 0.000 0.000 0.210 25 A C 2.339 179.842 177.584 -0.136 0.000 1.168 25 A CA 2.048 54.012 52.037 -0.121 0.000 0.813 25 A CB 0.118 18.945 19.000 -0.289 0.000 0.861 25 A HN 1.424 nan 8.150 nan 0.000 0.481 26 V N -0.494 119.338 119.914 -0.137 0.000 2.426 26 V HA -0.117 4.004 4.120 0.000 0.000 0.242 26 V C 2.344 178.391 176.094 -0.079 0.000 1.036 26 V CA 1.905 64.136 62.300 -0.116 0.000 1.044 26 V CB -0.371 31.380 31.823 -0.119 0.000 0.688 26 V HN 0.682 nan 8.190 nan 0.000 0.462 27 E N 0.590 120.750 120.200 -0.067 0.000 2.017 27 E HA -0.098 4.252 4.350 0.000 0.000 0.193 27 E C -1.465 175.103 176.600 -0.054 0.000 0.997 27 E CA 0.493 56.861 56.400 -0.053 0.000 0.804 27 E CB -0.821 28.852 29.700 -0.044 0.000 0.757 27 E HN 0.449 nan 8.360 nan 0.000 0.448 28 P HA -0.033 nan 4.420 nan 0.000 0.264 28 P C -1.030 176.223 177.300 -0.078 0.000 1.183 28 P CA 0.286 63.350 63.100 -0.059 0.000 0.763 28 P CB 1.208 32.877 31.700 -0.052 0.000 0.807 29 S N 1.148 116.795 115.700 -0.088 0.000 2.690 29 S HA 0.265 4.735 4.470 0.000 0.000 0.291 29 S C 1.200 175.692 174.600 -0.180 0.000 1.138 29 S CA -0.789 57.342 58.200 -0.116 0.000 1.013 29 S CB 0.848 63.995 63.200 -0.089 0.000 1.053 29 S HN 0.125 nan 8.310 nan 0.000 0.539 30 V N 2.126 121.875 119.914 -0.274 0.000 2.324 30 V HA -0.138 3.982 4.120 0.000 0.000 0.250 30 V C 2.751 178.682 176.094 -0.273 0.000 1.060 30 V CA 2.563 64.583 62.300 -0.467 0.000 1.042 30 V CB -1.724 29.666 31.823 -0.721 0.000 0.650 30 V HN 1.081 nan 8.190 nan 0.000 0.450 31 G N -0.805 107.896 108.800 -0.166 0.000 2.440 31 G HA2 -0.281 3.680 3.960 0.000 0.000 0.218 31 G HA3 -0.281 3.680 3.960 0.000 0.000 0.218 31 G C 1.480 176.338 174.900 -0.071 0.000 1.154 31 G CA 1.084 46.130 45.100 -0.090 0.000 0.767 31 G HN 0.576 nan 8.290 nan 0.000 0.552 32 E N -0.382 119.772 120.200 -0.077 0.000 2.072 32 E HA -0.046 4.304 4.350 0.000 0.000 0.191 32 E C 2.784 179.351 176.600 -0.054 0.000 0.985 32 E CA 0.837 57.203 56.400 -0.056 0.000 0.801 32 E CB -0.073 29.594 29.700 -0.054 0.000 0.750 32 E HN 0.286 nan 8.360 nan 0.000 0.452 33 V N 1.046 120.914 119.914 -0.077 0.000 2.261 33 V HA -0.290 3.830 4.120 0.000 0.000 0.246 33 V C 2.290 178.367 176.094 -0.030 0.000 1.047 33 V CA 1.463 63.727 62.300 -0.060 0.000 1.015 33 V CB -0.370 31.400 31.823 -0.088 0.000 0.642 33 V HN 0.339 nan 8.190 nan 0.000 0.446 34 M N 0.454 120.036 119.600 -0.030 0.000 2.080 34 M HA -0.103 4.377 4.480 0.000 0.000 0.260 34 M C 2.403 178.706 176.300 0.006 0.000 1.068 34 M CA 2.130 57.438 55.300 0.014 0.000 1.109 34 M CB -2.064 30.553 32.600 0.029 0.000 1.342 34 M HN 0.456 nan 8.290 nan 0.000 0.405 35 G N 0.220 109.015 108.800 -0.009 0.000 2.529 35 G HA2 -0.212 3.749 3.960 0.000 0.000 0.219 35 G HA3 -0.212 3.749 3.960 0.000 0.000 0.219 35 G C 1.593 176.490 174.900 -0.005 0.000 1.177 35 G CA 1.668 46.764 45.100 -0.006 0.000 0.773 35 G HN 0.580 nan 8.290 nan 0.000 0.573 36 A N 0.492 123.306 122.820 -0.010 0.000 2.119 36 A HA 0.467 4.787 4.320 0.000 0.000 0.217 36 A C 2.536 180.118 177.584 -0.003 0.000 1.153 36 A CA 1.780 53.812 52.037 -0.008 0.000 0.692 36 A CB -0.329 18.663 19.000 -0.013 0.000 0.799 36 A HN 0.863 nan 8.150 nan 0.000 0.458 37 A N -1.314 121.506 122.820 0.001 0.000 2.251 37 A HA 0.416 4.736 4.320 0.000 0.000 0.209 37 A C 1.705 179.294 177.584 0.008 0.000 1.187 37 A CA 0.987 53.026 52.037 0.005 0.000 0.823 37 A CB -0.984 18.023 19.000 0.011 0.000 0.846 37 A HN 1.757 nan 8.150 nan 0.000 0.486 38 G N -0.541 108.264 108.800 0.008 0.000 2.305 38 G HA2 -0.230 3.731 3.960 0.000 0.000 0.287 38 G HA3 -0.230 3.731 3.960 0.000 0.000 0.287 38 G C -0.095 174.816 174.900 0.018 0.000 1.036 38 G CA 0.697 45.804 45.100 0.011 0.000 0.887 38 G HN 0.493 nan 8.290 nan 0.000 0.505 39 L N 0.089 121.327 121.223 0.026 0.000 2.329 39 L HA 0.455 4.795 4.340 0.000 0.000 0.279 39 L C 1.146 178.044 176.870 0.047 0.000 1.014 39 L CA -1.037 53.827 54.840 0.040 0.000 0.814 39 L CB 1.659 43.749 42.059 0.052 0.000 1.257 39 L HN 0.095 nan 8.230 nan 0.000 0.424 40 T N 1.187 115.772 114.554 0.052 0.000 2.923 40 T HA -0.038 4.312 4.350 0.000 0.000 0.320 40 T C 1.234 175.983 174.700 0.083 0.000 1.074 40 T CA -0.005 62.130 62.100 0.060 0.000 1.131 40 T CB 0.925 69.829 68.868 0.061 0.000 1.058 40 T HN 0.383 nan 8.240 nan 0.000 0.535 41 V N 2.966 122.927 119.914 0.079 0.000 2.992 41 V HA 0.073 4.193 4.120 0.000 0.000 0.250 41 V C 2.584 178.768 176.094 0.149 0.000 1.090 41 V CA 1.480 63.834 62.300 0.091 0.000 1.101 41 V CB -0.804 31.052 31.823 0.054 0.000 0.743 41 V HN 1.082 nan 8.190 nan 0.000 0.468 42 G N 0.900 109.784 108.800 0.139 0.000 2.462 42 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 42 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 42 G C 1.562 176.588 174.900 0.209 0.000 1.121 42 G CA 0.962 46.165 45.100 0.171 0.000 0.758 42 G HN 0.586 nan 8.290 nan 0.000 0.559 43 G N 0.076 108.991 108.800 0.192 0.000 2.509 43 G HA2 -0.113 3.848 3.960 0.000 0.000 0.218 43 G HA3 -0.113 3.848 3.960 0.000 0.000 0.218 43 G C 1.404 176.467 174.900 0.273 0.000 1.124 43 G CA 0.590 45.815 45.100 0.209 0.000 0.776 43 G HN 0.363 nan 8.290 nan 0.000 0.547 44 F N 1.062 121.082 119.950 0.116 0.000 2.065 44 F HA -0.160 4.367 4.527 0.000 0.000 0.298 44 F C 2.196 178.016 175.800 0.033 0.000 1.112 44 F CA 1.423 59.440 58.000 0.027 0.000 1.212 44 F CB -0.218 38.645 39.000 -0.228 0.000 0.975 44 F HN 0.216 nan 8.300 nan 0.000 0.476 45 Y N -0.072 120.323 120.300 0.159 0.000 2.583 45 Y HA 0.147 4.698 4.550 0.000 0.000 0.293 45 Y C 2.310 178.159 175.900 -0.085 0.000 1.157 45 Y CA 0.480 58.594 58.100 0.022 0.000 1.315 45 Y CB -1.015 37.536 38.460 0.152 0.000 1.021 45 Y HN 0.182 nan 8.280 nan 0.000 0.536 46 A N -0.730 122.084 122.820 -0.011 0.000 2.067 46 A HA -0.149 4.171 4.320 0.000 0.000 0.219 46 A C 1.637 178.942 177.584 -0.466 0.000 1.158 46 A CA 1.601 53.502 52.037 -0.226 0.000 0.661 46 A CB -0.425 18.402 19.000 -0.288 0.000 0.801 46 A HN 0.498 nan 8.150 nan 0.000 0.452 47 H N -3.287 115.625 119.070 -0.263 0.000 2.594 47 H HA 0.310 4.866 4.556 0.000 0.000 0.274 47 H C -0.591 174.214 175.328 -0.871 0.000 0.982 47 H CA 0.293 56.033 56.048 -0.513 0.000 1.228 47 H CB 0.484 29.975 29.762 -0.451 0.000 1.447 47 H HN 0.457 nan 8.280 nan 0.000 0.485 48 F N 0.849 120.559 119.950 -0.400 0.000 2.576 48 F HA 0.223 4.750 4.527 0.000 0.000 0.313 48 F C 1.213 176.892 175.800 -0.201 0.000 1.078 48 F CA -0.750 57.022 58.000 -0.380 0.000 0.921 48 F CB 2.052 40.692 39.000 -0.599 0.000 1.232 48 F HN -0.198 nan 8.300 nan 0.000 0.459 49 Q N 0.746 120.653 119.800 0.177 0.000 2.119 49 Q HA 0.057 4.398 4.340 0.000 0.000 0.201 49 Q C 0.179 176.442 176.000 0.438 0.000 0.972 49 Q CA 1.138 57.095 55.803 0.257 0.000 0.847 49 Q CB -0.025 28.816 28.738 0.171 0.000 0.903 49 Q HN 0.643 nan 8.270 nan 0.000 0.433 50 S N -1.832 114.116 115.700 0.414 0.000 2.615 50 S HA 0.312 4.783 4.470 0.000 0.000 0.269 50 S C -0.047 174.800 174.600 0.412 0.000 1.161 50 S CA -1.016 57.468 58.200 0.474 0.000 0.817 50 S CB 1.649 65.031 63.200 0.303 0.000 1.131 50 S HN 0.061 nan 8.310 nan 0.000 0.467 51 K N 0.150 120.715 120.400 0.276 0.000 2.097 51 K HA -0.149 4.171 4.320 0.000 0.000 0.206 51 K C 0.787 177.459 176.600 0.121 0.000 1.049 51 K CA 2.052 58.408 56.287 0.115 0.000 0.933 51 K CB -0.428 32.054 32.500 -0.029 0.000 0.717 51 K HN 0.612 nan 8.250 nan 0.000 0.442 52 D N 0.176 120.662 120.400 0.144 0.000 2.117 52 D HA -0.099 4.542 4.640 0.000 0.000 0.198 52 D C 1.723 178.130 176.300 0.179 0.000 0.982 52 D CA 1.228 55.331 54.000 0.172 0.000 0.828 52 D CB -0.169 40.727 40.800 0.161 0.000 0.967 52 D HN 0.312 nan 8.370 nan 0.000 0.464 53 A N 0.670 123.589 122.820 0.165 0.000 1.902 53 A HA -0.146 4.174 4.320 0.000 0.000 0.217 53 A C 2.163 179.822 177.584 0.126 0.000 1.181 53 A CA 1.164 53.289 52.037 0.148 0.000 0.623 53 A CB -0.749 18.364 19.000 0.188 0.000 0.818 53 A HN 0.278 nan 8.150 nan 0.000 0.443 54 L N -0.954 120.313 121.223 0.074 0.000 1.994 54 L HA -0.160 4.180 4.340 0.000 0.000 0.208 54 L C 2.334 179.162 176.870 -0.070 0.000 1.071 54 L CA 2.190 56.916 54.840 -0.191 0.000 0.745 54 L CB -0.421 41.411 42.059 -0.380 0.000 0.892 54 L HN 0.296 nan 8.230 nan 0.000 0.431 55 M N -1.059 118.566 119.600 0.041 0.000 2.175 55 M HA -0.118 4.362 4.480 0.000 0.000 0.264 55 M C 2.281 178.663 176.300 0.137 0.000 1.063 55 M CA 1.380 56.762 55.300 0.137 0.000 1.119 55 M CB -1.368 31.359 32.600 0.212 0.000 1.377 55 M HN 0.411 nan 8.290 nan 0.000 0.415 56 L N 0.813 122.021 121.223 -0.025 0.000 2.046 56 L HA -0.152 4.188 4.340 0.000 0.000 0.208 56 L C 2.301 179.083 176.870 -0.147 0.000 1.077 56 L CA 1.984 56.553 54.840 -0.452 0.000 0.747 56 L CB -0.850 40.934 42.059 -0.458 0.000 0.896 56 L HN 0.373 nan 8.230 nan 0.000 0.432 57 E N -0.701 119.484 120.200 -0.025 0.000 2.077 57 E HA -0.241 4.109 4.350 0.000 0.000 0.193 57 E C 2.099 178.722 176.600 0.039 0.000 0.989 57 E CA 1.151 57.569 56.400 0.031 0.000 0.800 57 E CB -0.168 29.601 29.700 0.115 0.000 0.746 57 E HN 0.616 nan 8.360 nan 0.000 0.452 58 A N 0.620 123.467 122.820 0.045 0.000 1.883 58 A HA -0.205 4.116 4.320 0.000 0.000 0.217 58 A C 2.004 179.647 177.584 0.098 0.000 1.186 58 A CA 1.435 53.508 52.037 0.059 0.000 0.624 58 A CB -0.936 18.098 19.000 0.057 0.000 0.822 58 A HN 0.495 nan 8.150 nan 0.000 0.444 59 F N 0.840 120.762 119.950 -0.047 0.000 2.075 59 F HA -0.159 4.368 4.527 0.000 0.000 0.297 59 F C 2.271 178.013 175.800 -0.097 0.000 1.113 59 F CA 2.254 60.224 58.000 -0.051 0.000 1.218 59 F CB -0.377 38.578 39.000 -0.075 0.000 0.984 59 F HN 0.373 nan 8.300 nan 0.000 0.472 60 E N -0.426 119.763 120.200 -0.019 0.000 2.077 60 E HA -0.312 4.038 4.350 0.000 0.000 0.193 60 E C 2.193 178.731 176.600 -0.104 0.000 0.989 60 E CA 1.442 57.785 56.400 -0.096 0.000 0.800 60 E CB -0.367 29.311 29.700 -0.035 0.000 0.746 60 E HN 0.585 nan 8.360 nan 0.000 0.452 61 Q N 0.855 120.621 119.800 -0.056 0.000 2.050 61 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 61 Q C 2.269 178.227 176.000 -0.071 0.000 0.980 61 Q CA 1.140 56.918 55.803 -0.043 0.000 0.840 61 Q CB -0.053 28.679 28.738 -0.009 0.000 0.898 61 Q HN 0.274 nan 8.270 nan 0.000 0.424 62 L N 0.408 121.576 121.223 -0.092 0.000 2.012 62 L HA -0.232 4.108 4.340 0.000 0.000 0.210 62 L C 2.495 179.267 176.870 -0.164 0.000 1.073 62 L CA 1.037 55.812 54.840 -0.108 0.000 0.748 62 L CB -0.389 41.613 42.059 -0.094 0.000 0.891 62 L HN 0.331 nan 8.230 nan 0.000 0.431 63 L N -0.788 120.254 121.223 -0.301 0.000 2.056 63 L HA -0.125 4.215 4.340 0.000 0.000 0.207 63 L C 2.683 179.494 176.870 -0.099 0.000 1.078 63 L CA 1.298 55.906 54.840 -0.387 0.000 0.749 63 L CB -1.173 40.432 42.059 -0.755 0.000 0.901 63 L HN 0.330 nan 8.230 nan 0.000 0.433 64 G N 0.161 108.915 108.800 -0.076 0.000 2.440 64 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 64 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 64 G C 1.653 176.549 174.900 -0.007 0.000 1.154 64 G CA 1.034 46.127 45.100 -0.012 0.000 0.767 64 G HN 0.198 nan 8.290 nan 0.000 0.552 65 K N 0.543 120.925 120.400 -0.031 0.000 2.057 65 K HA -0.011 4.309 4.320 0.000 0.000 0.206 65 K C 2.608 179.192 176.600 -0.027 0.000 1.050 65 K CA 0.729 56.995 56.287 -0.035 0.000 0.935 65 K CB -0.164 32.307 32.500 -0.049 0.000 0.715 65 K HN 0.042 nan 8.250 nan 0.000 0.439 66 R N 0.565 121.064 120.500 -0.001 0.000 2.105 66 R HA -0.063 4.277 4.340 0.000 0.000 0.239 66 R C 2.308 178.642 176.300 0.057 0.000 1.135 66 R CA 1.495 57.621 56.100 0.044 0.000 0.967 66 R CB -0.539 29.844 30.300 0.139 0.000 0.861 66 R HN 0.319 nan 8.270 nan 0.000 0.442 67 R N 0.360 120.910 120.500 0.082 0.000 2.092 67 R HA -0.089 4.252 4.340 0.000 0.000 0.231 67 R C 2.212 178.509 176.300 -0.005 0.000 1.119 67 R CA 1.059 57.177 56.100 0.030 0.000 0.970 67 R CB -0.180 30.142 30.300 0.037 0.000 0.864 67 R HN 0.399 nan 8.270 nan 0.000 0.440 68 E N 1.140 121.333 120.200 -0.012 0.000 2.051 68 E HA -0.168 4.182 4.350 0.000 0.000 0.192 68 E C 2.014 178.585 176.600 -0.049 0.000 0.991 68 E CA 0.892 57.275 56.400 -0.029 0.000 0.799 68 E CB 0.023 29.704 29.700 -0.032 0.000 0.748 68 E HN 0.232 nan 8.360 nan 0.000 0.449 69 L N 0.464 121.646 121.223 -0.068 0.000 2.012 69 L HA -0.225 4.115 4.340 0.000 0.000 0.210 69 L C 2.700 179.510 176.870 -0.100 0.000 1.073 69 L CA 0.772 55.540 54.840 -0.119 0.000 0.748 69 L CB -0.413 41.545 42.059 -0.167 0.000 0.891 69 L HN 0.264 nan 8.230 nan 0.000 0.431 70 L N 0.123 121.315 121.223 -0.052 0.000 2.131 70 L HA -0.102 4.238 4.340 0.000 0.000 0.210 70 L C 2.346 179.205 176.870 -0.018 0.000 1.092 70 L CA 1.780 56.608 54.840 -0.021 0.000 0.759 70 L CB -0.747 41.308 42.059 -0.006 0.000 0.903 70 L HN 0.179 nan 8.230 nan 0.000 0.435 71 G N -1.499 107.286 108.800 -0.025 0.000 2.470 71 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 71 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 71 G C 1.354 176.243 174.900 -0.019 0.000 1.121 71 G CA 0.574 45.662 45.100 -0.020 0.000 0.766 71 G HN 0.524 nan 8.290 nan 0.000 0.553 72 E N -0.275 119.906 120.200 -0.031 0.000 2.435 72 E HA 0.125 4.475 4.350 0.000 0.000 0.195 72 E C 0.546 177.144 176.600 -0.003 0.000 1.029 72 E CA -0.369 56.014 56.400 -0.028 0.000 0.865 72 E CB 0.081 29.746 29.700 -0.058 0.000 0.833 72 E HN 0.368 nan 8.360 nan 0.000 0.510 73 L N 2.217 123.447 121.223 0.012 0.000 2.485 73 L HA 0.008 4.348 4.340 0.000 0.000 0.275 73 L C 0.604 177.494 176.870 0.033 0.000 1.207 73 L CA -0.442 54.427 54.840 0.048 0.000 0.855 73 L CB 0.053 42.152 42.059 0.067 0.000 1.114 73 L HN -0.002 nan 8.230 nan 0.000 0.485 74 D N 4.386 124.810 120.400 0.040 0.000 2.520 74 D HA -0.028 4.612 4.640 0.000 0.000 0.243 74 D C -1.587 174.725 176.300 0.020 0.000 1.160 74 D CA -1.195 52.822 54.000 0.027 0.000 0.877 74 D CB 1.104 41.922 40.800 0.029 0.000 1.150 74 D HN 0.206 nan 8.370 nan 0.000 0.494 75 P HA -0.006 nan 4.420 nan 0.000 0.222 75 P C 1.169 178.474 177.300 0.008 0.000 1.147 75 P CA 0.923 64.028 63.100 0.008 0.000 0.790 75 P CB 0.184 31.887 31.700 0.005 0.000 0.780 76 G N -0.978 107.828 108.800 0.009 0.000 2.813 76 G HA2 0.019 3.979 3.960 0.000 0.000 0.209 76 G HA3 0.019 3.979 3.960 0.000 0.000 0.209 76 G C 0.470 175.375 174.900 0.008 0.000 1.150 76 G CA -0.141 44.964 45.100 0.008 0.000 0.785 76 G HN 0.215 nan 8.290 nan 0.000 0.535 77 L N 2.158 123.389 121.223 0.012 0.000 2.456 77 L HA 0.229 4.569 4.340 0.000 0.000 0.272 77 L C 1.284 178.159 176.870 0.009 0.000 1.189 77 L CA -0.582 54.265 54.840 0.012 0.000 0.846 77 L CB 0.853 42.924 42.059 0.019 0.000 1.111 77 L HN 0.191 nan 8.230 nan 0.000 0.475 78 S N 1.436 117.140 115.700 0.006 0.000 2.596 78 S HA 0.127 4.597 4.470 0.000 0.000 0.260 78 S C 1.291 175.894 174.600 0.005 0.000 1.336 78 S CA -0.275 57.928 58.200 0.004 0.000 0.993 78 S CB 1.152 64.353 63.200 0.002 0.000 0.923 78 S HN 0.782 nan 8.310 nan 0.000 0.567 79 G N 0.675 109.477 108.800 0.002 0.000 2.459 79 G HA2 -0.241 3.720 3.960 0.000 0.000 0.217 79 G HA3 -0.241 3.720 3.960 0.000 0.000 0.217 79 G C 1.321 176.222 174.900 0.002 0.000 1.183 79 G CA 1.026 46.127 45.100 0.001 0.000 0.776 79 G HN 0.768 nan 8.290 nan 0.000 0.552 80 K N 0.239 120.640 120.400 0.001 0.000 2.032 80 K HA -0.124 4.196 4.320 0.000 0.000 0.209 80 K C 2.530 179.132 176.600 0.002 0.000 1.048 80 K CA 1.604 57.891 56.287 0.000 0.000 0.927 80 K CB -0.150 32.349 32.500 -0.001 0.000 0.712 80 K HN 0.434 nan 8.250 nan 0.000 0.441 81 E N -0.173 120.030 120.200 0.004 0.000 2.058 81 E HA -0.189 4.162 4.350 0.000 0.000 0.194 81 E C 2.148 178.756 176.600 0.014 0.000 0.997 81 E CA 1.143 57.546 56.400 0.006 0.000 0.801 81 E CB 0.036 29.739 29.700 0.006 0.000 0.746 81 E HN 0.232 nan 8.360 nan 0.000 0.450 82 R N 0.470 120.981 120.500 0.019 0.000 2.092 82 R HA -0.044 4.296 4.340 0.000 0.000 0.231 82 R C 2.358 178.680 176.300 0.037 0.000 1.119 82 R CA 0.891 57.011 56.100 0.033 0.000 0.970 82 R CB -0.184 30.133 30.300 0.028 0.000 0.864 82 R HN 0.124 nan 8.270 nan 0.000 0.440 83 R N 0.383 120.895 120.500 0.020 0.000 2.092 83 R HA -0.035 4.305 4.340 0.000 0.000 0.231 83 R C 2.329 178.641 176.300 0.020 0.000 1.119 83 R CA 1.254 57.365 56.100 0.017 0.000 0.970 83 R CB -0.316 29.985 30.300 0.003 0.000 0.864 83 R HN 0.175 nan 8.270 nan 0.000 0.440 84 A N 1.157 123.984 122.820 0.011 0.000 1.902 84 A HA -0.135 4.185 4.320 0.000 0.000 0.217 84 A C 2.088 179.670 177.584 -0.003 0.000 1.181 84 A CA 1.155 53.192 52.037 0.001 0.000 0.623 84 A CB -0.376 18.618 19.000 -0.010 0.000 0.818 84 A HN 0.098 nan 8.150 nan 0.000 0.443 85 L N -0.332 120.895 121.223 0.007 0.000 2.017 85 L HA -0.136 4.204 4.340 0.000 0.000 0.208 85 L C 3.041 179.977 176.870 0.109 0.000 1.073 85 L CA 1.829 56.668 54.840 -0.002 0.000 0.745 85 L CB -0.730 41.362 42.059 0.057 0.000 0.894 85 L HN 0.382 nan 8.230 nan 0.000 0.432 86 A N -0.543 122.374 122.820 0.163 0.000 1.908 86 A HA -0.233 4.087 4.320 0.000 0.000 0.218 86 A C 2.492 180.205 177.584 0.216 0.000 1.181 86 A CA 2.068 54.239 52.037 0.223 0.000 0.627 86 A CB -1.034 18.042 19.000 0.127 0.000 0.818 86 A HN 0.415 nan 8.150 nan 0.000 0.445 87 A N -0.323 122.567 122.820 0.116 0.000 1.902 87 A HA 0.179 4.499 4.320 0.000 0.000 0.217 87 A C 2.515 180.174 177.584 0.125 0.000 1.181 87 A CA 2.092 54.192 52.037 0.105 0.000 0.623 87 A CB -1.017 18.008 19.000 0.042 0.000 0.818 87 A HN 1.098 nan 8.150 nan 0.000 0.443 88 A N -1.240 121.603 122.820 0.037 0.000 1.933 88 A HA -0.024 4.297 4.320 0.000 0.000 0.218 88 A C 2.029 179.609 177.584 -0.006 0.000 1.175 88 A CA 1.371 53.385 52.037 -0.040 0.000 0.628 88 A CB -0.763 18.130 19.000 -0.177 0.000 0.814 88 A HN 0.517 nan 8.150 nan 0.000 0.444 89 F N -2.514 117.482 119.950 0.076 0.000 2.186 89 F HA -0.140 4.387 4.527 0.000 0.000 0.299 89 F C 2.236 178.087 175.800 0.084 0.000 1.090 89 F CA 1.490 59.521 58.000 0.052 0.000 1.307 89 F CB -0.227 38.790 39.000 0.027 0.000 1.019 89 F HN 0.393 nan 8.300 nan 0.000 0.489 90 Y N 0.089 120.535 120.300 0.244 0.000 2.243 90 Y HA 0.065 4.615 4.550 0.001 0.000 0.293 90 Y C 1.089 177.181 175.900 0.320 0.000 1.124 90 Y CA 1.029 59.296 58.100 0.278 0.000 1.159 90 Y CB 0.059 38.649 38.460 0.217 0.000 1.008 90 Y HN -0.189 nan 8.280 nan 0.000 0.527 91 L N 1.967 123.433 121.223 0.405 0.000 2.796 91 L HA 0.192 4.532 4.340 0.000 0.000 0.235 91 L C 0.022 176.988 176.870 0.160 0.000 1.344 91 L CA -0.465 54.535 54.840 0.266 0.000 1.245 91 L CB -0.502 41.671 42.059 0.190 0.000 1.556 91 L HN 0.132 nan 8.230 nan 0.000 0.423 92 S N -1.772 114.026 115.700 0.164 0.000 2.578 92 S HA 0.460 4.930 4.470 0.000 0.000 0.301 92 S C 1.042 175.695 174.600 0.088 0.000 1.091 92 S CA -0.936 57.329 58.200 0.110 0.000 1.032 92 S CB 1.988 65.257 63.200 0.115 0.000 1.064 92 S HN 0.338 nan 8.310 nan 0.000 0.508 93 R N 0.781 121.316 120.500 0.058 0.000 2.105 93 R HA -0.056 4.284 4.340 0.000 0.000 0.239 93 R C 1.802 178.131 176.300 0.048 0.000 1.135 93 R CA 1.321 57.446 56.100 0.042 0.000 0.967 93 R CB -0.261 30.056 30.300 0.029 0.000 0.861 93 R HN 0.583 nan 8.270 nan 0.000 0.442 94 K N -0.179 120.257 120.400 0.061 0.000 2.057 94 K HA -0.182 4.138 4.320 0.000 0.000 0.207 94 K C 1.963 178.621 176.600 0.096 0.000 1.049 94 K CA 1.354 57.677 56.287 0.061 0.000 0.931 94 K CB -0.457 32.075 32.500 0.054 0.000 0.714 94 K HN 0.508 nan 8.250 nan 0.000 0.440 95 H N 0.730 119.785 119.070 -0.025 0.000 2.357 95 H HA -0.047 4.509 4.556 0.000 0.000 0.301 95 H C 2.410 177.701 175.328 -0.062 0.000 1.082 95 H CA 1.152 57.156 56.048 -0.072 0.000 1.342 95 H CB 0.284 29.967 29.762 -0.131 0.000 1.389 95 H HN 0.070 nan 8.280 nan 0.000 0.511 96 R N 0.497 120.981 120.500 -0.027 0.000 2.103 96 R HA -0.141 4.199 4.340 0.000 0.000 0.242 96 R C 0.646 176.920 176.300 -0.044 0.000 1.142 96 R CA 2.113 58.168 56.100 -0.076 0.000 0.960 96 R CB -0.042 30.243 30.300 -0.024 0.000 0.858 96 R HN 0.398 nan 8.270 nan 0.000 0.439 97 D N -0.547 119.851 120.400 -0.004 0.000 2.325 97 D HA 0.145 4.785 4.640 0.000 0.000 0.225 97 D C 0.244 176.548 176.300 0.008 0.000 1.096 97 D CA 0.808 54.809 54.000 0.002 0.000 0.844 97 D CB 0.752 41.558 40.800 0.010 0.000 0.925 97 D HN 0.353 nan 8.370 nan 0.000 0.513 98 A N 0.833 123.662 122.820 0.015 0.000 2.869 98 A HA -0.288 4.033 4.320 0.000 0.000 0.280 98 A C 0.808 178.409 177.584 0.028 0.000 1.458 98 A CA 0.691 52.744 52.037 0.027 0.000 0.776 98 A CB -2.394 16.611 19.000 0.009 0.000 1.028 98 A HN 0.398 nan 8.150 nan 0.000 0.547 99 Q N -0.677 119.145 119.800 0.035 0.000 2.206 99 Q HA 0.413 4.754 4.340 0.000 0.000 0.265 99 Q C 0.187 176.197 176.000 0.017 0.000 0.866 99 Q CA 0.436 56.252 55.803 0.022 0.000 1.073 99 Q CB 0.847 29.597 28.738 0.020 0.000 1.165 99 Q HN 1.162 nan 8.270 nan 0.000 0.465 100 V N -4.080 115.843 119.914 0.015 0.000 3.019 100 V HA 0.414 4.535 4.120 0.000 0.000 0.317 100 V C 0.322 176.395 176.094 -0.035 0.000 1.094 100 V CA -0.804 61.481 62.300 -0.024 0.000 1.000 100 V CB 1.936 33.710 31.823 -0.082 0.000 1.060 100 V HN -0.069 nan 8.190 nan 0.000 0.443 101 D N 1.870 122.237 120.400 -0.055 0.000 2.183 101 D HA 0.170 4.811 4.640 0.000 0.000 0.203 101 D C 0.943 177.208 176.300 -0.058 0.000 0.969 101 D CA 2.068 56.039 54.000 -0.050 0.000 0.842 101 D CB 0.251 41.020 40.800 -0.052 0.000 0.957 101 D HN 0.934 nan 8.370 nan 0.000 0.484 102 A N 0.677 123.442 122.820 -0.091 0.000 3.030 102 A HA 0.591 4.911 4.320 0.000 0.000 0.335 102 A C 0.547 178.059 177.584 -0.120 0.000 1.089 102 A CA -0.438 51.544 52.037 -0.092 0.000 0.807 102 A CB 0.499 19.437 19.000 -0.103 0.000 1.099 102 A HN 0.056 nan 8.150 nan 0.000 0.474 103 G N -0.323 108.443 108.800 -0.056 0.000 2.569 103 G HA2 0.389 4.350 3.960 0.000 0.000 0.249 103 G HA3 0.389 4.350 3.960 0.000 0.000 0.249 103 G C 0.163 175.099 174.900 0.060 0.000 1.216 103 G CA -0.127 44.988 45.100 0.025 0.000 0.845 103 G HN 0.937 nan 8.290 nan 0.000 0.568 104 C N 3.182 122.610 119.300 0.215 0.000 2.435 104 C HA 0.530 4.990 4.460 0.000 0.000 0.375 104 C C -0.559 174.484 174.990 0.088 0.000 1.281 104 C CA -1.699 57.393 59.018 0.123 0.000 1.963 104 C CB 1.164 29.042 27.740 0.230 0.000 2.490 104 C HN 0.605 nan 8.230 nan 0.000 0.557 105 P HA -0.000 nan 4.420 nan 0.000 0.245 105 P C 1.371 178.773 177.300 0.169 0.000 1.206 105 P CA 0.885 64.049 63.100 0.106 0.000 0.781 105 P CB 0.077 31.856 31.700 0.131 0.000 0.994 106 L N 0.101 121.416 121.223 0.153 0.000 2.056 106 L HA -0.053 4.287 4.340 0.000 0.000 0.207 106 L C -0.257 176.707 176.870 0.157 0.000 1.078 106 L CA 1.799 56.755 54.840 0.193 0.000 0.749 106 L CB -2.513 39.654 42.059 0.180 0.000 0.901 106 L HN 0.023 nan 8.230 nan 0.000 0.433 107 P HA -0.210 nan 4.420 nan 0.000 0.216 107 P C 1.347 178.683 177.300 0.060 0.000 1.153 107 P CA 1.950 65.100 63.100 0.084 0.000 0.858 107 P CB 0.010 31.739 31.700 0.048 0.000 0.789 108 A N -1.319 121.538 122.820 0.062 0.000 2.119 108 A HA -0.035 4.285 4.320 0.000 0.000 0.216 108 A C 1.948 179.558 177.584 0.044 0.000 1.152 108 A CA 1.897 53.960 52.037 0.043 0.000 0.708 108 A CB -1.241 17.783 19.000 0.040 0.000 0.805 108 A HN 0.357 nan 8.150 nan 0.000 0.460 109 T N -4.206 110.399 114.554 0.086 0.000 2.959 109 T HA 0.251 4.601 4.350 0.000 0.000 0.254 109 T C 1.697 176.416 174.700 0.031 0.000 1.003 109 T CA 0.291 62.424 62.100 0.055 0.000 0.950 109 T CB -0.396 68.566 68.868 0.157 0.000 1.090 109 T HN 0.156 nan 8.240 nan 0.000 0.503 110 L N 1.388 122.659 121.223 0.080 0.000 2.043 110 L HA -0.064 4.276 4.340 0.000 0.000 0.212 110 L C 3.224 180.102 176.870 0.014 0.000 1.075 110 L CA 1.777 56.659 54.840 0.071 0.000 0.752 110 L CB -0.715 41.393 42.059 0.081 0.000 0.891 110 L HN 0.467 nan 8.230 nan 0.000 0.432 111 A N -0.532 122.287 122.820 -0.003 0.000 2.070 111 A HA -0.199 4.122 4.320 0.000 0.000 0.220 111 A C 1.999 179.550 177.584 -0.056 0.000 1.159 111 A CA 1.572 53.595 52.037 -0.022 0.000 0.656 111 A CB -0.331 18.657 19.000 -0.020 0.000 0.800 111 A HN 0.532 nan 8.150 nan 0.000 0.453 112 E N -0.865 119.279 120.200 -0.093 0.000 2.415 112 E HA 0.054 4.404 4.350 0.000 0.000 0.197 112 E C 1.633 178.109 176.600 -0.207 0.000 1.007 112 E CA 0.296 56.600 56.400 -0.160 0.000 0.890 112 E CB 0.109 29.679 29.700 -0.217 0.000 0.891 112 E HN 0.353 nan 8.360 nan 0.000 0.496 113 V N 1.711 121.527 119.914 -0.164 0.000 2.324 113 V HA -0.325 3.795 4.120 0.000 0.000 0.250 113 V C 2.397 178.430 176.094 -0.102 0.000 1.060 113 V CA 2.102 64.308 62.300 -0.156 0.000 1.042 113 V CB -0.658 31.149 31.823 -0.026 0.000 0.650 113 V HN 0.350 nan 8.190 nan 0.000 0.450 114 A N 0.869 123.652 122.820 -0.062 0.000 2.019 114 A HA -0.215 4.105 4.320 0.000 0.000 0.219 114 A C 2.261 179.814 177.584 -0.053 0.000 1.164 114 A CA 1.896 53.911 52.037 -0.037 0.000 0.644 114 A CB -0.426 18.560 19.000 -0.024 0.000 0.805 114 A HN 0.733 nan 8.150 nan 0.000 0.449 115 R N -1.199 119.247 120.500 -0.089 0.000 2.362 115 R HA 0.434 4.775 4.340 0.000 0.000 0.227 115 R C -0.116 176.109 176.300 -0.125 0.000 0.905 115 R CA -0.289 55.758 56.100 -0.088 0.000 1.067 115 R CB -0.319 29.933 30.300 -0.080 0.000 1.078 115 R HN 0.372 nan 8.270 nan 0.000 0.516 116 L N 1.852 122.961 121.223 -0.191 0.000 2.431 116 L HA 0.456 4.796 4.340 0.000 0.000 0.260 116 L C -1.960 174.876 176.870 -0.058 0.000 1.098 116 L CA -2.615 52.067 54.840 -0.264 0.000 0.800 116 L CB 0.725 42.337 42.059 -0.746 0.000 1.210 116 L HN -0.087 nan 8.230 nan 0.000 0.465 117 P HA -0.069 nan 4.420 nan 0.000 0.266 117 P C 0.131 177.547 177.300 0.194 0.000 1.193 117 P CA 0.072 63.260 63.100 0.148 0.000 0.770 117 P CB 0.534 32.355 31.700 0.202 0.000 0.836 118 E N 2.084 122.354 120.200 0.117 0.000 2.219 118 E HA -0.164 4.186 4.350 0.000 0.000 0.198 118 E C 2.141 178.809 176.600 0.113 0.000 0.998 118 E CA 2.059 58.519 56.400 0.100 0.000 0.818 118 E CB -1.006 28.733 29.700 0.066 0.000 0.741 118 E HN 0.638 nan 8.360 nan 0.000 0.477 119 G N -0.629 108.229 108.800 0.096 0.000 2.469 119 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 119 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 119 G C 1.306 176.212 174.900 0.010 0.000 1.136 119 G CA 0.945 46.057 45.100 0.022 0.000 0.759 119 G HN 0.314 nan 8.290 nan 0.000 0.562 120 F N 0.368 120.304 119.950 -0.024 0.000 2.075 120 F HA 0.014 4.541 4.527 0.000 0.000 0.297 120 F C 2.803 178.638 175.800 0.058 0.000 1.113 120 F CA 1.673 59.610 58.000 -0.105 0.000 1.218 120 F CB -0.282 38.496 39.000 -0.371 0.000 0.984 120 F HN 0.028 nan 8.300 nan 0.000 0.472 121 R N 0.736 121.369 120.500 0.222 0.000 2.091 121 R HA -0.184 4.157 4.340 0.000 0.000 0.238 121 R C 1.993 178.384 176.300 0.153 0.000 1.136 121 R CA 1.912 58.112 56.100 0.166 0.000 0.959 121 R CB -0.297 30.067 30.300 0.108 0.000 0.856 121 R HN 0.354 nan 8.270 nan 0.000 0.437 122 E N -0.365 119.911 120.200 0.127 0.000 2.051 122 E HA -0.170 4.180 4.350 0.000 0.000 0.192 122 E C 2.018 178.687 176.600 0.114 0.000 0.991 122 E CA 1.612 58.071 56.400 0.098 0.000 0.799 122 E CB 0.001 29.743 29.700 0.069 0.000 0.748 122 E HN 0.162 nan 8.360 nan 0.000 0.449 123 V N 1.481 121.480 119.914 0.141 0.000 2.343 123 V HA -0.232 3.888 4.120 0.000 0.000 0.247 123 V C 2.316 178.514 176.094 0.174 0.000 1.051 123 V CA 1.335 63.719 62.300 0.140 0.000 1.036 123 V CB -0.382 31.533 31.823 0.153 0.000 0.654 123 V HN 0.223 nan 8.190 nan 0.000 0.451 124 L N 0.369 121.755 121.223 0.271 0.000 2.012 124 L HA -0.169 4.171 4.340 0.000 0.000 0.210 124 L C 2.529 179.516 176.870 0.194 0.000 1.073 124 L CA 2.429 57.421 54.840 0.254 0.000 0.748 124 L CB -0.774 41.472 42.059 0.313 0.000 0.891 124 L HN 0.320 nan 8.230 nan 0.000 0.431 125 S N -0.428 115.363 115.700 0.151 0.000 2.356 125 S HA -0.227 4.243 4.470 0.000 0.000 0.223 125 S C 2.057 176.713 174.600 0.092 0.000 1.032 125 S CA 1.524 59.788 58.200 0.107 0.000 1.005 125 S CB -0.507 62.743 63.200 0.084 0.000 0.867 125 S HN 0.508 nan 8.310 nan 0.000 0.449 126 R N 0.408 120.966 120.500 0.096 0.000 2.081 126 R HA -0.181 4.159 4.340 0.000 0.000 0.235 126 R C 2.312 178.660 176.300 0.081 0.000 1.131 126 R CA 1.749 57.893 56.100 0.073 0.000 0.960 126 R CB -0.433 29.908 30.300 0.068 0.000 0.856 126 R HN 0.529 nan 8.270 nan 0.000 0.436 127 H N 0.010 119.086 119.070 0.010 0.000 2.319 127 H HA -0.105 4.451 4.556 0.000 0.000 0.299 127 H C 1.878 177.207 175.328 0.001 0.000 1.092 127 H CA 2.404 58.447 56.048 -0.008 0.000 1.302 127 H CB -0.217 29.526 29.762 -0.032 0.000 1.373 127 H HN 0.038 nan 8.280 nan 0.000 0.497 128 V N 0.811 120.753 119.914 0.047 0.000 2.287 128 V HA -0.254 3.866 4.120 0.000 0.000 0.248 128 V C 2.237 178.300 176.094 -0.052 0.000 1.053 128 V CA 2.320 64.608 62.300 -0.020 0.000 1.027 128 V CB -0.525 31.328 31.823 0.049 0.000 0.646 128 V HN 0.531 nan 8.190 nan 0.000 0.447 129 E N -0.098 120.092 120.200 -0.017 0.000 2.058 129 E HA -0.209 4.141 4.350 0.000 0.000 0.194 129 E C 2.164 178.737 176.600 -0.044 0.000 0.997 129 E CA 1.654 58.042 56.400 -0.020 0.000 0.801 129 E CB -0.232 29.468 29.700 0.001 0.000 0.746 129 E HN 0.562 nan 8.360 nan 0.000 0.450 130 I N 0.741 121.274 120.570 -0.062 0.000 2.202 130 I HA -0.285 3.885 4.170 0.000 0.000 0.242 130 I C 2.532 178.586 176.117 -0.104 0.000 1.091 130 I CA 0.926 62.183 61.300 -0.072 0.000 1.368 130 I CB -0.230 37.730 38.000 -0.066 0.000 1.058 130 I HN 0.170 nan 8.210 nan 0.000 0.410 131 M N -0.127 119.365 119.600 -0.180 0.000 2.086 131 M HA -0.178 4.302 4.480 0.000 0.000 0.261 131 M C 2.537 178.777 176.300 -0.100 0.000 1.067 131 M CA 1.602 56.796 55.300 -0.177 0.000 1.116 131 M CB -0.809 31.626 32.600 -0.274 0.000 1.348 131 M HN 0.134 nan 8.290 nan 0.000 0.407 132 V N 0.484 120.347 119.914 -0.083 0.000 2.287 132 V HA -0.256 3.864 4.120 0.000 0.000 0.248 132 V C 2.459 178.530 176.094 -0.038 0.000 1.053 132 V CA 2.322 64.591 62.300 -0.051 0.000 1.027 132 V CB -1.097 30.703 31.823 -0.037 0.000 0.646 132 V HN 0.518 nan 8.190 nan 0.000 0.447 133 T N 0.358 114.889 114.554 -0.037 0.000 2.720 133 T HA -0.195 4.155 4.350 0.000 0.000 0.268 133 T C 2.034 176.718 174.700 -0.026 0.000 1.037 133 T CA 1.967 64.051 62.100 -0.027 0.000 1.144 133 T CB -0.361 68.493 68.868 -0.024 0.000 0.864 133 T HN 0.735 nan 8.240 nan 0.000 0.444 134 S N 0.960 116.640 115.700 -0.034 0.000 2.453 134 S HA 0.116 4.586 4.470 0.000 0.000 0.231 134 S C 1.830 176.417 174.600 -0.020 0.000 1.005 134 S CA 0.494 58.678 58.200 -0.027 0.000 0.949 134 S CB -0.479 62.701 63.200 -0.034 0.000 0.774 134 S HN 0.456 nan 8.310 nan 0.000 0.510 135 L N 0.787 121.995 121.223 -0.024 0.000 2.585 135 L HA 0.443 4.783 4.340 0.000 0.000 0.226 135 L C 0.990 177.852 176.870 -0.012 0.000 1.113 135 L CA 0.075 54.905 54.840 -0.016 0.000 0.876 135 L CB -0.056 41.991 42.059 -0.020 0.000 1.072 135 L HN 0.354 nan 8.230 nan 0.000 0.468 136 A N -0.166 122.646 122.820 -0.014 0.000 2.288 136 A HA 0.358 4.678 4.320 0.000 0.000 0.320 136 A C 0.707 178.286 177.584 -0.008 0.000 1.217 136 A CA -0.445 51.585 52.037 -0.011 0.000 0.840 136 A CB 0.636 19.628 19.000 -0.012 0.000 1.179 136 A HN 0.057 nan 8.150 nan 0.000 0.504 137 E N 0.835 121.031 120.200 -0.006 0.000 2.442 137 E HA 0.046 4.397 4.350 0.000 0.000 0.195 137 E C 0.293 176.891 176.600 -0.004 0.000 1.030 137 E CA 1.038 57.436 56.400 -0.004 0.000 0.869 137 E CB 0.275 29.973 29.700 -0.003 0.000 0.857 137 E HN 0.778 nan 8.360 nan 0.000 0.505 138 S N -1.136 114.562 115.700 -0.004 0.000 2.588 138 S HA 0.327 4.797 4.470 0.000 0.000 0.269 138 S C -2.476 172.121 174.600 -0.004 0.000 1.157 138 S CA -1.142 57.055 58.200 -0.004 0.000 0.824 138 S CB 2.243 65.442 63.200 -0.003 0.000 1.126 138 S HN -0.311 nan 8.310 nan 0.000 0.464 139 P HA -0.096 nan 4.420 nan 0.000 0.218 139 P C 0.744 178.042 177.300 -0.004 0.000 1.148 139 P CA 1.480 64.578 63.100 -0.003 0.000 0.822 139 P CB -0.151 31.548 31.700 -0.002 0.000 0.784 140 E N 0.448 120.646 120.200 -0.003 0.000 2.265 140 E HA -0.155 4.195 4.350 0.000 0.000 0.196 140 E C 1.712 178.309 176.600 -0.004 0.000 0.996 140 E CA 0.944 57.343 56.400 -0.003 0.000 0.832 140 E CB -0.705 28.993 29.700 -0.003 0.000 0.756 140 E HN 0.492 nan 8.360 nan 0.000 0.491 141 E N -0.010 120.187 120.200 -0.005 0.000 2.478 141 E HA 0.011 4.361 4.350 0.000 0.000 0.194 141 E C 1.280 177.875 176.600 -0.008 0.000 1.045 141 E CA 0.450 56.846 56.400 -0.006 0.000 0.868 141 E CB 0.158 29.854 29.700 -0.006 0.000 0.885 141 E HN 0.187 nan 8.360 nan 0.000 0.505 142 T N 1.487 116.036 114.554 -0.008 0.000 2.652 142 T HA -0.168 4.183 4.350 0.000 0.000 0.267 142 T C 1.242 175.936 174.700 -0.010 0.000 1.039 142 T CA 1.512 63.607 62.100 -0.009 0.000 1.153 142 T CB -0.216 68.647 68.868 -0.007 0.000 0.863 142 T HN 0.108 nan 8.240 nan 0.000 0.428 143 D N 0.550 120.946 120.400 -0.007 0.000 2.178 143 D HA -0.036 4.604 4.640 0.000 0.000 0.202 143 D C 2.225 178.520 176.300 -0.009 0.000 0.974 143 D CA 0.452 54.448 54.000 -0.007 0.000 0.841 143 D CB -0.468 40.329 40.800 -0.004 0.000 0.953 143 D HN 0.197 nan 8.370 nan 0.000 0.478 144 V N 1.197 121.106 119.914 -0.009 0.000 2.295 144 V HA -0.222 3.898 4.120 0.000 0.000 0.246 144 V C 2.506 178.591 176.094 -0.015 0.000 1.049 144 V CA 1.788 64.082 62.300 -0.010 0.000 1.024 144 V CB -0.811 31.007 31.823 -0.008 0.000 0.648 144 V HN 0.186 nan 8.190 nan 0.000 0.447 145 A N -0.373 122.437 122.820 -0.016 0.000 1.933 145 A HA -0.175 4.145 4.320 0.000 0.000 0.218 145 A C 2.156 179.723 177.584 -0.028 0.000 1.175 145 A CA 1.856 53.879 52.037 -0.022 0.000 0.628 145 A CB -0.553 18.434 19.000 -0.023 0.000 0.814 145 A HN 0.409 nan 8.150 nan 0.000 0.444 146 L N -0.253 120.957 121.223 -0.022 0.000 2.017 146 L HA -0.066 4.275 4.340 0.000 0.000 0.208 146 L C 2.800 179.656 176.870 -0.023 0.000 1.073 146 L CA 2.105 56.932 54.840 -0.021 0.000 0.745 146 L CB -1.017 41.035 42.059 -0.012 0.000 0.894 146 L HN 0.368 nan 8.230 nan 0.000 0.432 147 A N -1.068 121.741 122.820 -0.019 0.000 1.933 147 A HA -0.210 4.110 4.320 0.000 0.000 0.218 147 A C 1.957 179.524 177.584 -0.029 0.000 1.175 147 A CA 1.803 53.829 52.037 -0.019 0.000 0.628 147 A CB -0.693 18.299 19.000 -0.013 0.000 0.814 147 A HN 0.495 nan 8.150 nan 0.000 0.444 148 D N 0.036 120.417 120.400 -0.032 0.000 2.117 148 D HA -0.101 4.539 4.640 0.000 0.000 0.197 148 D C 1.892 178.146 176.300 -0.077 0.000 0.987 148 D CA 0.885 54.859 54.000 -0.043 0.000 0.829 148 D CB -0.339 40.441 40.800 -0.035 0.000 0.961 148 D HN 0.448 nan 8.370 nan 0.000 0.460 149 L N 0.263 121.439 121.223 -0.080 0.000 2.083 149 L HA -0.148 4.192 4.340 0.000 0.000 0.209 149 L C 2.463 179.263 176.870 -0.117 0.000 1.083 149 L CA 0.538 55.307 54.840 -0.118 0.000 0.752 149 L CB -0.203 41.809 42.059 -0.077 0.000 0.899 149 L HN -0.045 nan 8.230 nan 0.000 0.433 150 V N -0.006 119.869 119.914 -0.065 0.000 2.343 150 V HA -0.295 3.825 4.120 0.000 0.000 0.247 150 V C 2.368 178.430 176.094 -0.052 0.000 1.051 150 V CA 1.624 63.898 62.300 -0.043 0.000 1.036 150 V CB -0.345 31.466 31.823 -0.020 0.000 0.654 150 V HN 0.342 nan 8.190 nan 0.000 0.451 151 L N -1.249 119.942 121.223 -0.054 0.000 2.079 151 L HA -0.241 4.100 4.340 0.000 0.000 0.210 151 L C 2.506 179.340 176.870 -0.061 0.000 1.081 151 L CA 1.750 56.566 54.840 -0.040 0.000 0.752 151 L CB -0.421 41.620 42.059 -0.029 0.000 0.896 151 L HN 0.325 nan 8.230 nan 0.000 0.433 152 M N -0.697 118.809 119.600 -0.157 0.000 2.064 152 M HA -0.208 4.272 4.480 0.000 0.000 0.260 152 M C 2.305 178.455 176.300 -0.251 0.000 1.073 152 M CA 1.938 57.046 55.300 -0.321 0.000 1.124 152 M CB -0.386 31.756 32.600 -0.763 0.000 1.326 152 M HN 0.138 nan 8.290 nan 0.000 0.410 153 I N -0.183 120.237 120.570 -0.249 0.000 2.163 153 I HA -0.166 4.005 4.170 0.000 0.000 0.240 153 I C 2.643 178.797 176.117 0.063 0.000 1.081 153 I CA 1.490 62.787 61.300 -0.005 0.000 1.353 153 I CB -1.035 36.973 38.000 0.012 0.000 1.054 153 I HN 0.382 nan 8.210 nan 0.000 0.407 154 G N 0.441 109.251 108.800 0.018 0.000 2.418 154 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 154 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 154 G C 1.730 176.651 174.900 0.034 0.000 1.158 154 G CA 0.832 45.947 45.100 0.025 0.000 0.771 154 G HN 0.503 nan 8.290 nan 0.000 0.545 155 G N 0.700 109.523 108.800 0.037 0.000 2.418 155 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 155 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 155 G C 1.742 176.682 174.900 0.066 0.000 1.158 155 G CA 0.918 46.047 45.100 0.048 0.000 0.771 155 G HN 0.375 nan 8.290 nan 0.000 0.545 156 L N 1.073 122.364 121.223 0.112 0.000 2.093 156 L HA 0.191 4.531 4.340 0.000 0.000 0.208 156 L C 3.136 180.022 176.870 0.026 0.000 1.085 156 L CA 1.874 56.760 54.840 0.078 0.000 0.755 156 L CB -0.438 41.689 42.059 0.114 0.000 0.904 156 L HN 0.242 nan 8.230 nan 0.000 0.435 157 A N -0.820 122.026 122.820 0.044 0.000 1.877 157 A HA -0.210 4.110 4.320 0.000 0.000 0.216 157 A C 2.197 179.790 177.584 0.014 0.000 1.186 157 A CA 1.965 54.017 52.037 0.025 0.000 0.620 157 A CB -0.961 18.060 19.000 0.035 0.000 0.822 157 A HN 0.418 nan 8.150 nan 0.000 0.443 158 L N -0.289 120.946 121.223 0.019 0.000 2.027 158 L HA 0.012 4.352 4.340 0.000 0.000 0.206 158 L C 2.665 179.541 176.870 0.010 0.000 1.074 158 L CA 2.173 57.021 54.840 0.013 0.000 0.745 158 L CB -0.914 41.154 42.059 0.015 0.000 0.898 158 L HN 0.337 nan 8.230 nan 0.000 0.433 159 A N -0.390 122.438 122.820 0.013 0.000 1.908 159 A HA -0.263 4.057 4.320 0.000 0.000 0.218 159 A C 2.557 180.142 177.584 0.000 0.000 1.181 159 A CA 1.910 53.953 52.037 0.009 0.000 0.627 159 A CB -0.659 18.351 19.000 0.016 0.000 0.818 159 A HN 0.508 nan 8.150 nan 0.000 0.445 160 R N -0.546 119.950 120.500 -0.007 0.000 2.075 160 R HA -0.071 4.269 4.340 0.000 0.000 0.232 160 R C 2.344 178.639 176.300 -0.008 0.000 1.126 160 R CA 1.344 57.435 56.100 -0.015 0.000 0.963 160 R CB -0.402 29.881 30.300 -0.028 0.000 0.858 160 R HN 0.446 nan 8.270 nan 0.000 0.435 161 A N 0.926 123.743 122.820 -0.004 0.000 1.908 161 A HA -0.149 4.171 4.320 0.000 0.000 0.218 161 A C 2.129 179.712 177.584 -0.002 0.000 1.181 161 A CA 1.287 53.322 52.037 -0.003 0.000 0.627 161 A CB -0.529 18.470 19.000 -0.000 0.000 0.818 161 A HN 0.350 nan 8.150 nan 0.000 0.445 162 L N -1.264 119.959 121.223 -0.000 0.000 2.291 162 L HA 0.166 4.506 4.340 0.000 0.000 0.214 162 L C 1.400 178.270 176.870 -0.000 0.000 1.120 162 L CA 0.461 55.301 54.840 0.001 0.000 0.799 162 L CB -0.954 41.107 42.059 0.003 0.000 0.925 162 L HN 0.677 nan 8.230 nan 0.000 0.446 163 G N -0.380 108.420 108.800 -0.001 0.000 2.787 163 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 163 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 163 G C -2.656 172.244 174.900 0.001 0.000 1.437 163 G CA -1.188 43.911 45.100 -0.002 0.000 0.872 163 G HN -0.015 nan 8.290 nan 0.000 0.566 164 P HA 0.459 nan 4.420 nan 0.000 0.265 164 P C 0.792 178.094 177.300 0.003 0.000 1.187 164 P CA 1.645 64.747 63.100 0.003 0.000 0.766 164 P CB 0.865 32.567 31.700 0.003 0.000 0.820 165 G N 1.573 110.375 108.800 0.004 0.000 2.356 165 G HA2 -0.042 3.919 3.960 0.000 0.000 0.300 165 G HA3 -0.042 3.919 3.960 0.000 0.000 0.300 165 G C 0.256 175.159 174.900 0.005 0.000 1.331 165 G CA -0.576 44.526 45.100 0.004 0.000 0.905 165 G HN 0.357 nan 8.290 nan 0.000 0.587 166 E N -0.803 119.399 120.200 0.004 0.000 2.077 166 E HA -0.133 4.217 4.350 0.000 0.000 0.193 166 E C 2.549 179.152 176.600 0.005 0.000 0.989 166 E CA 1.381 57.784 56.400 0.005 0.000 0.800 166 E CB -0.001 29.701 29.700 0.004 0.000 0.746 166 E HN 0.314 nan 8.360 nan 0.000 0.452 167 L N 0.823 122.049 121.223 0.005 0.000 2.017 167 L HA -0.165 4.175 4.340 0.000 0.000 0.208 167 L C 2.407 179.281 176.870 0.007 0.000 1.073 167 L CA 1.901 56.744 54.840 0.005 0.000 0.745 167 L CB -0.835 41.227 42.059 0.004 0.000 0.894 167 L HN -0.024 nan 8.230 nan 0.000 0.432 168 S N -0.852 114.852 115.700 0.007 0.000 2.370 168 S HA -0.211 4.259 4.470 0.000 0.000 0.226 168 S C 1.723 176.330 174.600 0.012 0.000 1.033 168 S CA 1.586 59.791 58.200 0.009 0.000 1.011 168 S CB -0.464 62.740 63.200 0.007 0.000 0.852 168 S HN 0.596 nan 8.310 nan 0.000 0.457 169 D N 0.711 121.118 120.400 0.011 0.000 2.123 169 D HA -0.095 4.545 4.640 0.000 0.000 0.196 169 D C 2.129 178.438 176.300 0.014 0.000 0.992 169 D CA 0.968 54.976 54.000 0.013 0.000 0.833 169 D CB -0.368 40.438 40.800 0.011 0.000 0.954 169 D HN 0.421 nan 8.370 nan 0.000 0.455 170 R N 0.363 120.870 120.500 0.011 0.000 2.092 170 R HA -0.076 4.265 4.340 0.000 0.000 0.231 170 R C 2.100 178.408 176.300 0.013 0.000 1.119 170 R CA 0.664 56.770 56.100 0.010 0.000 0.970 170 R CB -0.137 30.167 30.300 0.007 0.000 0.864 170 R HN 0.003 nan 8.270 nan 0.000 0.440 171 V N 1.257 121.179 119.914 0.014 0.000 2.287 171 V HA -0.279 3.841 4.120 0.000 0.000 0.248 171 V C 2.309 178.417 176.094 0.024 0.000 1.053 171 V CA 1.819 64.129 62.300 0.017 0.000 1.027 171 V CB -0.409 31.423 31.823 0.017 0.000 0.646 171 V HN 0.343 nan 8.190 nan 0.000 0.447 172 L N -0.785 120.456 121.223 0.029 0.000 2.017 172 L HA -0.214 4.127 4.340 0.000 0.000 0.208 172 L C 2.745 179.636 176.870 0.035 0.000 1.073 172 L CA 1.835 56.700 54.840 0.041 0.000 0.745 172 L CB -0.592 41.493 42.059 0.045 0.000 0.894 172 L HN 0.198 nan 8.230 nan 0.000 0.432 173 R N -0.197 120.318 120.500 0.024 0.000 2.083 173 R HA -0.165 4.175 4.340 0.000 0.000 0.237 173 R C 2.411 178.720 176.300 0.014 0.000 1.137 173 R CA 1.600 57.710 56.100 0.017 0.000 0.951 173 R CB -0.418 29.889 30.300 0.011 0.000 0.851 173 R HN 0.385 nan 8.270 nan 0.000 0.434 174 A N 0.353 123.181 122.820 0.013 0.000 1.902 174 A HA -0.122 4.199 4.320 0.000 0.000 0.217 174 A C 2.284 179.875 177.584 0.011 0.000 1.181 174 A CA 1.739 53.782 52.037 0.010 0.000 0.623 174 A CB -0.778 18.228 19.000 0.009 0.000 0.818 174 A HN 0.472 nan 8.150 nan 0.000 0.443 175 A N -0.398 122.431 122.820 0.016 0.000 1.873 175 A HA -0.143 4.177 4.320 0.000 0.000 0.215 175 A C 2.136 179.729 177.584 0.015 0.000 1.186 175 A CA 1.803 53.849 52.037 0.016 0.000 0.616 175 A CB -0.455 18.560 19.000 0.025 0.000 0.823 175 A HN 0.503 nan 8.150 nan 0.000 0.442 176 K N -0.611 119.803 120.400 0.023 0.000 2.032 176 K HA -0.202 4.118 4.320 0.000 0.000 0.209 176 K C 2.271 178.875 176.600 0.008 0.000 1.048 176 K CA 1.864 58.163 56.287 0.020 0.000 0.927 176 K CB -0.206 32.307 32.500 0.023 0.000 0.712 176 K HN 0.608 nan 8.250 nan 0.000 0.441 177 Q N -0.658 119.146 119.800 0.006 0.000 2.291 177 Q HA -0.070 4.270 4.340 0.000 0.000 0.205 177 Q C 1.626 177.626 176.000 -0.000 0.000 0.970 177 Q CA 1.048 56.852 55.803 0.001 0.000 0.876 177 Q CB 0.116 28.855 28.738 0.001 0.000 0.935 177 Q HN 0.295 nan 8.270 nan 0.000 0.455 178 A N 0.147 122.968 122.820 0.001 0.000 2.218 178 A HA 0.112 4.432 4.320 0.000 0.000 0.209 178 A C 0.765 178.347 177.584 -0.004 0.000 1.168 178 A CA -0.147 51.889 52.037 -0.001 0.000 0.804 178 A CB 0.366 19.365 19.000 -0.001 0.000 0.834 178 A HN 0.088 nan 8.150 nan 0.000 0.482 179 V N 2.305 122.217 119.914 -0.004 0.000 2.585 179 V HA 0.075 4.195 4.120 0.000 0.000 0.296 179 V C 0.006 176.097 176.094 -0.006 0.000 1.035 179 V CA 0.070 62.367 62.300 -0.006 0.000 1.084 179 V CB 0.370 32.190 31.823 -0.004 0.000 0.953 179 V HN 0.518 nan 8.190 nan 0.000 0.483 180 N N 0.000 118.696 118.700 -0.007 0.000 1.763 180 N HA 0.000 4.740 4.740 0.000 0.000 0.220 180 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 180 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667