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 1ucf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASKRALVIL AKGAEEMETV IPVDVMRRAG IKVTVAGLAG KDPVQCSRDV DATA SEQUENCE VICPDASLED AKKEGPYDVV VLPGGNLGAQ NLSESAAVKE ILKEQENRKG DATA SEQUENCE LIAAICAGPT ALLAHEIGFG SKVTTHPLAK DKMMNGGHYT YSENRVEKDG DATA SEQUENCE LILTSRGPGT SFEFALAIVE ALNGKEVAAQ VKAPLVLK 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 A N 0.848 123.662 122.820 -0.009 0.000 2.281 2 A HA 0.854 5.174 4.320 0.000 0.000 0.329 2 A C -0.139 177.440 177.584 -0.009 0.000 1.122 2 A CA -0.426 51.605 52.037 -0.011 0.000 0.850 2 A CB 0.773 19.763 19.000 -0.016 0.000 1.207 2 A HN 0.660 nan 8.150 nan 0.000 0.495 3 S N 1.666 117.361 115.700 -0.008 0.000 2.549 3 S HA 0.190 4.660 4.470 0.000 0.000 0.279 3 S C 0.279 174.877 174.600 -0.003 0.000 1.321 3 S CA -0.461 57.736 58.200 -0.004 0.000 1.054 3 S CB 0.283 63.483 63.200 -0.000 0.000 0.899 3 S HN 0.522 nan 8.310 nan 0.000 0.497 4 K N 2.697 123.098 120.400 0.001 0.000 2.276 4 K HA 0.262 4.582 4.320 0.000 0.000 0.259 4 K C 0.212 176.826 176.600 0.023 0.000 1.001 4 K CA 0.120 56.411 56.287 0.007 0.000 0.927 4 K CB 0.400 32.904 32.500 0.007 0.000 0.969 4 K HN 0.580 nan 8.250 nan 0.000 0.490 5 R N 0.003 120.529 120.500 0.045 0.000 2.670 5 R HA 0.626 4.966 4.340 0.000 0.000 0.289 5 R C -0.889 175.533 176.300 0.204 0.000 0.965 5 R CA -0.852 55.315 56.100 0.111 0.000 0.899 5 R CB 2.058 32.392 30.300 0.057 0.000 1.173 5 R HN 0.627 nan 8.270 nan 0.000 0.456 6 A N 2.487 125.433 122.820 0.211 0.000 2.371 6 A HA 0.589 4.909 4.320 0.000 0.000 0.311 6 A C -1.562 175.992 177.584 -0.051 0.000 1.068 6 A CA -0.656 51.442 52.037 0.101 0.000 0.744 6 A CB 1.428 20.437 19.000 0.014 0.000 1.239 6 A HN 0.529 nan 8.150 nan 0.000 0.435 7 L N 3.212 124.246 121.223 -0.314 0.000 2.298 7 L HA 0.667 5.007 4.340 0.000 0.000 0.284 7 L C -1.136 175.573 176.870 -0.268 0.000 1.013 7 L CA -0.245 54.243 54.840 -0.586 0.000 0.824 7 L CB 1.611 42.993 42.059 -1.127 0.000 1.221 7 L HN 0.388 nan 8.230 nan 0.000 0.418 8 V N 7.007 126.814 119.914 -0.179 0.000 2.328 8 V HA 0.397 4.517 4.120 0.000 0.000 0.278 8 V C 0.272 176.314 176.094 -0.086 0.000 1.021 8 V CA -0.443 61.801 62.300 -0.093 0.000 0.838 8 V CB 1.255 33.047 31.823 -0.052 0.000 0.999 8 V HN 0.586 nan 8.190 nan 0.000 0.447 9 I N 6.100 126.629 120.570 -0.068 0.000 2.322 9 I HA 0.248 4.418 4.170 0.000 0.000 0.292 9 I C -0.350 175.750 176.117 -0.027 0.000 1.060 9 I CA -0.316 60.953 61.300 -0.052 0.000 1.309 9 I CB 1.079 39.053 38.000 -0.044 0.000 1.415 9 I HN 0.388 nan 8.210 nan 0.000 0.492 10 L N 7.981 129.188 121.223 -0.026 0.000 2.265 10 L HA 0.729 5.069 4.340 0.000 0.000 0.289 10 L C -0.078 176.785 176.870 -0.012 0.000 1.033 10 L CA 0.002 54.831 54.840 -0.017 0.000 0.814 10 L CB 0.859 42.907 42.059 -0.018 0.000 1.203 10 L HN 0.664 nan 8.230 nan 0.000 0.423 11 A N 4.722 127.537 122.820 -0.009 0.000 2.354 11 A HA 0.553 4.873 4.320 0.000 0.000 0.321 11 A C -0.592 176.988 177.584 -0.007 0.000 1.125 11 A CA -0.880 51.154 52.037 -0.005 0.000 0.799 11 A CB 0.809 19.809 19.000 0.000 0.000 1.293 11 A HN 0.698 nan 8.150 nan 0.000 0.452 12 K N 0.161 120.558 120.400 -0.006 0.000 2.524 12 K HA 0.310 4.630 4.320 0.000 0.000 0.279 12 K C 1.112 177.706 176.600 -0.010 0.000 0.993 12 K CA 1.488 57.770 56.287 -0.007 0.000 1.030 12 K CB -0.067 32.430 32.500 -0.005 0.000 0.891 12 K HN 1.860 nan 8.250 nan 0.000 0.488 13 G N 1.707 110.499 108.800 -0.013 0.000 2.176 13 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 13 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 13 G C 0.159 175.046 174.900 -0.022 0.000 0.979 13 G CA 0.099 45.188 45.100 -0.018 0.000 0.641 13 G HN 0.957 nan 8.290 nan 0.000 0.530 14 A N 0.061 122.869 122.820 -0.019 0.000 2.445 14 A HA 0.516 4.836 4.320 0.000 0.000 0.242 14 A C 0.690 178.258 177.584 -0.028 0.000 1.075 14 A CA 0.230 52.253 52.037 -0.023 0.000 0.777 14 A CB 0.360 19.349 19.000 -0.018 0.000 1.013 14 A HN 0.305 nan 8.150 nan 0.000 0.493 15 E N 1.513 121.692 120.200 -0.035 0.000 2.166 15 E HA 0.004 4.354 4.350 0.000 0.000 0.279 15 E C 1.133 177.713 176.600 -0.032 0.000 1.095 15 E CA -0.106 56.271 56.400 -0.038 0.000 0.888 15 E CB 0.501 30.172 29.700 -0.050 0.000 1.041 15 E HN 0.732 nan 8.360 nan 0.000 0.414 16 E N 4.996 125.181 120.200 -0.026 0.000 2.118 16 E HA -0.239 4.111 4.350 0.000 0.000 0.195 16 E C 1.411 177.994 176.600 -0.029 0.000 0.992 16 E CA 1.179 57.565 56.400 -0.023 0.000 0.804 16 E CB -0.259 29.431 29.700 -0.016 0.000 0.741 16 E HN 0.559 nan 8.360 nan 0.000 0.458 17 M N 0.630 120.210 119.600 -0.033 0.000 2.175 17 M HA -0.079 4.401 4.480 0.000 0.000 0.264 17 M C 1.898 178.156 176.300 -0.071 0.000 1.063 17 M CA 1.504 56.775 55.300 -0.049 0.000 1.119 17 M CB -0.219 32.359 32.600 -0.037 0.000 1.377 17 M HN 0.052 nan 8.290 nan 0.000 0.415 18 E N -0.619 119.547 120.200 -0.057 0.000 2.482 18 E HA -0.063 4.287 4.350 0.000 0.000 0.196 18 E C 1.523 178.113 176.600 -0.017 0.000 1.047 18 E CA 0.799 57.167 56.400 -0.053 0.000 0.869 18 E CB 0.079 29.734 29.700 -0.074 0.000 0.836 18 E HN 0.452 nan 8.360 nan 0.000 0.520 19 T N -0.248 114.292 114.554 -0.024 0.000 2.988 19 T HA -0.016 4.334 4.350 0.000 0.000 0.240 19 T C 2.052 176.740 174.700 -0.020 0.000 1.014 19 T CA 0.273 62.366 62.100 -0.011 0.000 1.155 19 T CB 0.067 68.927 68.868 -0.015 0.000 0.872 19 T HN -0.049 nan 8.240 nan 0.000 0.440 20 V N 1.840 121.733 119.914 -0.035 0.000 2.358 20 V HA -0.081 4.039 4.120 0.000 0.000 0.246 20 V C 2.381 178.434 176.094 -0.068 0.000 1.047 20 V CA 1.366 63.643 62.300 -0.040 0.000 1.035 20 V CB -0.644 31.160 31.823 -0.032 0.000 0.658 20 V HN 0.436 nan 8.190 nan 0.000 0.452 21 I N 0.032 120.525 120.570 -0.128 0.000 2.142 21 I HA -0.171 3.999 4.170 0.000 0.000 0.240 21 I C -0.126 175.903 176.117 -0.147 0.000 1.078 21 I CA 1.847 63.000 61.300 -0.245 0.000 1.343 21 I CB -1.407 36.289 38.000 -0.506 0.000 1.046 21 I HN 0.354 nan 8.210 nan 0.000 0.405 22 P HA -0.109 nan 4.420 nan 0.000 0.216 22 P C 1.987 179.262 177.300 -0.041 0.000 1.153 22 P CA 1.140 64.216 63.100 -0.040 0.000 0.848 22 P CB 0.072 31.793 31.700 0.035 0.000 0.787 23 V N 0.453 120.350 119.914 -0.029 0.000 2.295 23 V HA -0.257 3.863 4.120 0.000 0.000 0.246 23 V C 2.273 178.359 176.094 -0.014 0.000 1.049 23 V CA 2.240 64.527 62.300 -0.021 0.000 1.024 23 V CB -1.138 30.675 31.823 -0.016 0.000 0.648 23 V HN 0.193 nan 8.190 nan 0.000 0.447 24 D N 0.176 120.568 120.400 -0.014 0.000 2.084 24 D HA -0.140 4.500 4.640 0.000 0.000 0.194 24 D C 2.138 178.448 176.300 0.017 0.000 0.990 24 D CA 1.704 55.707 54.000 0.005 0.000 0.826 24 D CB -0.075 40.732 40.800 0.011 0.000 0.971 24 D HN 0.255 nan 8.370 nan 0.000 0.453 25 V N 1.068 120.991 119.914 0.014 0.000 2.332 25 V HA -0.251 3.869 4.120 0.000 0.000 0.248 25 V C 2.744 178.845 176.094 0.011 0.000 1.055 25 V CA 1.525 63.846 62.300 0.035 0.000 1.038 25 V CB -0.438 31.412 31.823 0.045 0.000 0.651 25 V HN 0.281 nan 8.190 nan 0.000 0.450 26 M N -0.959 118.634 119.600 -0.012 0.000 2.175 26 M HA -0.145 4.335 4.480 0.000 0.000 0.264 26 M C 2.434 178.732 176.300 -0.003 0.000 1.063 26 M CA 1.704 56.994 55.300 -0.018 0.000 1.119 26 M CB -0.429 32.151 32.600 -0.033 0.000 1.377 26 M HN 0.204 nan 8.290 nan 0.000 0.415 27 R N -0.253 120.249 120.500 0.003 0.000 2.115 27 R HA -0.058 4.282 4.340 0.000 0.000 0.230 27 R C 2.164 178.471 176.300 0.012 0.000 1.111 27 R CA 0.997 57.102 56.100 0.009 0.000 0.976 27 R CB -0.190 30.116 30.300 0.010 0.000 0.870 27 R HN 0.360 nan 8.270 nan 0.000 0.445 28 R N 0.094 120.604 120.500 0.017 0.000 2.148 28 R HA -0.026 4.314 4.340 0.000 0.000 0.227 28 R C 1.812 178.122 176.300 0.016 0.000 1.103 28 R CA 1.157 57.270 56.100 0.021 0.000 0.983 28 R CB -0.038 30.283 30.300 0.034 0.000 0.874 28 R HN 0.147 nan 8.270 nan 0.000 0.451 29 A N -0.169 122.658 122.820 0.011 0.000 2.238 29 A HA 0.224 4.544 4.320 0.000 0.000 0.208 29 A C 1.356 178.942 177.584 0.004 0.000 1.177 29 A CA 0.696 52.737 52.037 0.006 0.000 0.804 29 A CB -0.039 18.961 19.000 -0.001 0.000 0.823 29 A HN 0.420 nan 8.150 nan 0.000 0.482 30 G N -0.852 107.952 108.800 0.006 0.000 2.159 30 G HA2 -0.228 3.733 3.960 0.000 0.000 0.256 30 G HA3 -0.228 3.733 3.960 0.000 0.000 0.256 30 G C 0.132 175.036 174.900 0.006 0.000 0.977 30 G CA 0.275 45.379 45.100 0.006 0.000 0.652 30 G HN 0.467 nan 8.290 nan 0.000 0.531 31 I N 0.594 121.168 120.570 0.006 0.000 2.474 31 I HA 0.248 4.418 4.170 0.000 0.000 0.287 31 I C 0.679 176.807 176.117 0.018 0.000 1.048 31 I CA -0.268 61.038 61.300 0.010 0.000 1.383 31 I CB 0.960 38.962 38.000 0.004 0.000 1.412 31 I HN -0.036 nan 8.210 nan 0.000 0.531 32 K N 5.394 125.812 120.400 0.029 0.000 2.273 32 K HA 0.369 4.689 4.320 0.000 0.000 0.287 32 K C -0.986 175.652 176.600 0.063 0.000 1.089 32 K CA -0.303 56.008 56.287 0.040 0.000 0.909 32 K CB 0.811 33.334 32.500 0.039 0.000 1.123 32 K HN 0.302 nan 8.250 nan 0.000 0.473 33 V N 2.791 122.732 119.914 0.045 0.000 2.472 33 V HA 0.253 4.373 4.120 0.000 0.000 0.290 33 V C 0.061 176.178 176.094 0.038 0.000 1.037 33 V CA -0.674 61.648 62.300 0.037 0.000 0.908 33 V CB 1.777 33.605 31.823 0.008 0.000 0.985 33 V HN 0.676 nan 8.190 nan 0.000 0.454 34 T N 3.985 118.555 114.554 0.026 0.000 2.791 34 T HA 0.395 4.745 4.350 0.000 0.000 0.288 34 T C -0.298 174.376 174.700 -0.045 0.000 0.999 34 T CA -0.314 61.794 62.100 0.013 0.000 0.952 34 T CB 1.347 70.254 68.868 0.064 0.000 0.938 34 T HN 0.346 nan 8.240 nan 0.000 0.444 35 V N 3.580 123.478 119.914 -0.026 0.000 2.372 35 V HA 0.561 4.681 4.120 0.000 0.000 0.261 35 V C 0.521 176.595 176.094 -0.034 0.000 1.055 35 V CA -0.697 61.583 62.300 -0.034 0.000 0.930 35 V CB 0.271 32.083 31.823 -0.019 0.000 1.031 35 V HN 1.026 nan 8.190 nan 0.000 0.479 36 A N 4.256 127.043 122.820 -0.054 0.000 2.276 36 A HA 0.730 5.050 4.320 0.000 0.000 0.316 36 A C 0.653 178.217 177.584 -0.033 0.000 1.229 36 A CA -0.176 51.834 52.037 -0.044 0.000 0.851 36 A CB 0.860 19.819 19.000 -0.068 0.000 1.165 36 A HN 0.915 nan 8.150 nan 0.000 0.513 37 G N 1.540 110.328 108.800 -0.019 0.000 2.351 37 G HA2 0.394 4.354 3.960 0.000 0.000 0.287 37 G HA3 0.394 4.354 3.960 0.000 0.000 0.287 37 G C 0.726 175.619 174.900 -0.013 0.000 1.159 37 G CA -0.285 44.806 45.100 -0.014 0.000 0.929 37 G HN 0.894 nan 8.290 nan 0.000 0.435 38 L N 3.624 124.840 121.223 -0.012 0.000 2.013 38 L HA -0.118 4.222 4.340 0.000 0.000 0.212 38 L C 2.670 179.538 176.870 -0.004 0.000 1.073 38 L CA 2.867 57.702 54.840 -0.009 0.000 0.753 38 L CB -0.239 41.818 42.059 -0.003 0.000 0.890 38 L HN 0.519 nan 8.230 nan 0.000 0.432 39 A N -1.811 121.008 122.820 -0.003 0.000 2.208 39 A HA 0.536 4.856 4.320 0.000 0.000 0.209 39 A C 1.154 178.737 177.584 -0.001 0.000 1.161 39 A CA 0.733 52.770 52.037 -0.001 0.000 0.782 39 A CB -0.624 18.376 19.000 -0.000 0.000 0.816 39 A HN 0.710 nan 8.150 nan 0.000 0.477 40 G N -2.723 106.075 108.800 -0.002 0.000 2.332 40 G HA2 0.423 4.383 3.960 0.000 0.000 0.265 40 G HA3 0.423 4.383 3.960 0.000 0.000 0.265 40 G C 0.375 175.274 174.900 -0.001 0.000 1.329 40 G CA 0.334 45.434 45.100 -0.001 0.000 0.949 40 G HN 0.719 nan 8.290 nan 0.000 0.476 41 K N -0.422 119.978 120.400 0.000 0.000 2.367 41 K HA 0.403 4.723 4.320 0.000 0.000 0.194 41 K C 0.681 177.281 176.600 -0.000 0.000 1.027 41 K CA 1.302 57.590 56.287 0.001 0.000 1.075 41 K CB -0.219 32.283 32.500 0.003 0.000 0.845 41 K HN 0.564 nan 8.250 nan 0.000 0.529 42 D N 1.259 121.658 120.400 -0.000 0.000 2.368 42 D HA 0.197 4.837 4.640 0.000 0.000 0.240 42 D C -2.352 173.947 176.300 -0.002 0.000 1.169 42 D CA -1.868 52.131 54.000 -0.001 0.000 0.906 42 D CB 0.850 41.650 40.800 -0.001 0.000 1.187 42 D HN 0.077 nan 8.370 nan 0.000 0.435 43 P HA 0.013 nan 4.420 nan 0.000 0.267 43 P C -0.702 176.596 177.300 -0.003 0.000 1.200 43 P CA -0.016 63.082 63.100 -0.002 0.000 0.772 43 P CB 0.576 32.275 31.700 -0.002 0.000 0.855 44 V N 3.657 123.568 119.914 -0.005 0.000 2.398 44 V HA 0.240 4.360 4.120 0.000 0.000 0.286 44 V C 0.259 176.349 176.094 -0.006 0.000 1.026 44 V CA -0.442 61.855 62.300 -0.006 0.000 0.868 44 V CB 1.263 33.082 31.823 -0.007 0.000 0.982 44 V HN 0.480 nan 8.190 nan 0.000 0.443 45 Q N 3.716 123.512 119.800 -0.006 0.000 2.337 45 Q HA 0.281 4.621 4.340 0.000 0.000 0.255 45 Q C -0.396 175.599 176.000 -0.009 0.000 0.997 45 Q CA -0.435 55.364 55.803 -0.007 0.000 0.925 45 Q CB 0.749 29.484 28.738 -0.006 0.000 1.212 45 Q HN 0.880 nan 8.270 nan 0.000 0.436 46 C N 1.699 120.993 119.300 -0.010 0.000 2.560 46 C HA 0.100 4.560 4.460 0.000 0.000 0.334 46 C C 2.294 177.275 174.990 -0.015 0.000 1.404 46 C CA 0.100 59.110 59.018 -0.013 0.000 2.410 46 C CB 0.734 28.465 27.740 -0.014 0.000 2.268 46 C HN 1.087 nan 8.230 nan 0.000 0.673 47 S N 0.640 116.329 115.700 -0.020 0.000 2.387 47 S HA -0.183 4.287 4.470 0.000 0.000 0.230 47 S C 1.164 175.753 174.600 -0.019 0.000 1.035 47 S CA 1.487 59.674 58.200 -0.023 0.000 1.014 47 S CB -0.286 62.895 63.200 -0.032 0.000 0.836 47 S HN 0.734 nan 8.310 nan 0.000 0.466 48 R N 0.959 121.449 120.500 -0.016 0.000 2.696 48 R HA 0.329 4.669 4.340 0.000 0.000 0.355 48 R C -0.416 175.879 176.300 -0.009 0.000 1.138 48 R CA 0.173 56.265 56.100 -0.012 0.000 1.059 48 R CB -0.481 29.812 30.300 -0.011 0.000 1.380 48 R HN 0.221 nan 8.270 nan 0.000 0.578 49 D N -1.574 118.821 120.400 -0.009 0.000 3.077 49 D HA -0.164 4.476 4.640 0.000 0.000 0.217 49 D C -0.520 175.777 176.300 -0.005 0.000 1.162 49 D CA 0.853 54.849 54.000 -0.007 0.000 0.943 49 D CB -1.169 39.628 40.800 -0.005 0.000 1.122 49 D HN 0.067 nan 8.370 nan 0.000 0.413 50 V N 0.970 120.881 119.914 -0.006 0.000 2.572 50 V HA 0.144 4.264 4.120 0.000 0.000 0.291 50 V C 0.919 177.010 176.094 -0.005 0.000 1.039 50 V CA -0.225 62.073 62.300 -0.004 0.000 1.055 50 V CB 1.725 33.545 31.823 -0.005 0.000 0.969 50 V HN -0.061 nan 8.190 nan 0.000 0.482 51 V N 7.416 127.328 119.914 -0.003 0.000 2.350 51 V HA 0.451 4.571 4.120 0.000 0.000 0.276 51 V C 0.014 176.106 176.094 -0.003 0.000 1.028 51 V CA -0.265 62.033 62.300 -0.004 0.000 0.860 51 V CB 1.267 33.089 31.823 -0.002 0.000 0.990 51 V HN 0.618 nan 8.190 nan 0.000 0.453 52 I N 3.919 124.486 120.570 -0.004 0.000 2.441 52 I HA 0.406 4.576 4.170 0.000 0.000 0.295 52 I C -0.336 175.779 176.117 -0.004 0.000 0.994 52 I CA -0.344 60.953 61.300 -0.004 0.000 1.144 52 I CB 1.844 39.840 38.000 -0.006 0.000 1.314 52 I HN 0.498 nan 8.210 nan 0.000 0.445 53 C N 7.366 126.665 119.300 -0.002 0.000 2.265 53 C HA 0.366 4.826 4.460 0.000 0.000 0.332 53 C C -1.637 173.351 174.990 -0.002 0.000 1.248 53 C CA -1.209 57.807 59.018 -0.002 0.000 1.727 53 C CB -0.300 27.440 27.740 0.000 0.000 2.348 53 C HN 0.509 nan 8.230 nan 0.000 0.519 54 P HA 0.130 nan 4.420 nan 0.000 0.272 54 P C 0.153 177.452 177.300 -0.001 0.000 1.230 54 P CA 0.201 63.298 63.100 -0.005 0.000 0.788 54 P CB 0.993 32.688 31.700 -0.008 0.000 0.949 55 D N -0.104 120.296 120.400 -0.000 0.000 2.224 55 D HA 0.110 4.750 4.640 0.000 0.000 0.205 55 D C 0.859 177.164 176.300 0.009 0.000 0.965 55 D CA 1.282 55.285 54.000 0.006 0.000 0.852 55 D CB 0.199 41.005 40.800 0.011 0.000 0.947 55 D HN 0.553 nan 8.370 nan 0.000 0.494 56 A N -0.345 122.479 122.820 0.006 0.000 2.540 56 A HA 0.486 4.806 4.320 0.000 0.000 0.291 56 A C -0.713 176.873 177.584 0.003 0.000 1.083 56 A CA -0.481 51.562 52.037 0.009 0.000 0.650 56 A CB 0.698 19.710 19.000 0.020 0.000 1.292 56 A HN 0.018 nan 8.150 nan 0.000 0.435 57 S N -0.312 115.391 115.700 0.005 0.000 2.601 57 S HA 0.419 4.889 4.470 0.000 0.000 0.271 57 S C 0.967 175.567 174.600 0.001 0.000 1.305 57 S CA 0.062 58.263 58.200 0.001 0.000 1.022 57 S CB 0.963 64.165 63.200 0.003 0.000 0.940 57 S HN 1.733 nan 8.310 nan 0.000 0.525 58 L N 1.364 122.583 121.223 -0.007 0.000 2.083 58 L HA -0.040 4.300 4.340 0.000 0.000 0.209 58 L C 2.532 179.403 176.870 0.002 0.000 1.083 58 L CA 2.216 57.048 54.840 -0.013 0.000 0.752 58 L CB -1.057 40.989 42.059 -0.021 0.000 0.899 58 L HN 1.036 nan 8.230 nan 0.000 0.433 59 E N -0.786 119.416 120.200 0.004 0.000 2.070 59 E HA -0.274 4.076 4.350 0.000 0.000 0.197 59 E C 1.588 178.199 176.600 0.018 0.000 1.004 59 E CA 1.858 58.263 56.400 0.008 0.000 0.805 59 E CB -0.058 29.645 29.700 0.005 0.000 0.744 59 E HN 0.586 nan 8.360 nan 0.000 0.451 60 D N -0.219 120.193 120.400 0.020 0.000 2.120 60 D HA -0.056 4.584 4.640 0.000 0.000 0.202 60 D C 1.901 178.231 176.300 0.051 0.000 0.972 60 D CA 1.247 55.264 54.000 0.028 0.000 0.837 60 D CB -0.371 40.443 40.800 0.023 0.000 0.989 60 D HN 0.298 nan 8.370 nan 0.000 0.469 61 A N 1.344 124.201 122.820 0.060 0.000 1.940 61 A HA -0.233 4.087 4.320 0.000 0.000 0.219 61 A C 2.061 179.754 177.584 0.181 0.000 1.176 61 A CA 1.839 53.948 52.037 0.120 0.000 0.631 61 A CB -0.576 18.463 19.000 0.065 0.000 0.814 61 A HN 0.186 nan 8.150 nan 0.000 0.446 62 K N -0.234 120.230 120.400 0.107 0.000 2.152 62 K HA -0.186 4.134 4.320 0.000 0.000 0.206 62 K C 1.960 178.621 176.600 0.102 0.000 1.048 62 K CA 1.842 58.196 56.287 0.111 0.000 0.933 62 K CB -0.284 32.244 32.500 0.047 0.000 0.721 62 K HN 0.408 nan 8.250 nan 0.000 0.447 63 K N 0.803 121.245 120.400 0.070 0.000 2.487 63 K HA 0.024 4.344 4.320 0.000 0.000 0.192 63 K C 0.944 177.556 176.600 0.020 0.000 1.027 63 K CA 0.838 57.147 56.287 0.036 0.000 1.054 63 K CB 0.072 32.586 32.500 0.022 0.000 0.824 63 K HN 0.210 nan 8.250 nan 0.000 0.510 64 E N 0.164 120.388 120.200 0.040 0.000 2.499 64 E HA 0.143 4.493 4.350 0.000 0.000 0.199 64 E C 0.854 177.323 176.600 -0.219 0.000 1.016 64 E CA -0.123 56.254 56.400 -0.038 0.000 0.933 64 E CB 0.260 29.967 29.700 0.012 0.000 1.050 64 E HN 0.540 nan 8.360 nan 0.000 0.462 65 G N 2.880 111.579 108.800 -0.168 0.000 2.631 65 G HA2 0.235 4.195 3.960 0.000 0.000 0.271 65 G HA3 0.235 4.195 3.960 0.000 0.000 0.271 65 G C -1.887 172.843 174.900 -0.284 0.000 1.302 65 G CA -0.569 44.319 45.100 -0.353 0.000 1.002 65 G HN 0.028 nan 8.290 nan 0.000 0.519 66 P HA 0.388 nan 4.420 nan 0.000 0.282 66 P C -1.637 175.473 177.300 -0.318 0.000 1.259 66 P CA -0.455 62.539 63.100 -0.177 0.000 0.826 66 P CB 1.139 32.800 31.700 -0.065 0.000 1.064 67 Y N -0.566 119.728 120.300 -0.010 0.000 2.420 67 Y HA 0.181 4.731 4.550 0.000 0.000 0.334 67 Y C 1.710 177.603 175.900 -0.011 0.000 1.094 67 Y CA -0.223 57.871 58.100 -0.011 0.000 1.126 67 Y CB 1.113 39.566 38.460 -0.010 0.000 1.217 67 Y HN 0.318 nan 8.280 nan 0.000 0.462 68 D N 0.906 121.383 120.400 0.128 0.000 2.348 68 D HA -0.018 4.622 4.640 0.000 0.000 0.216 68 D C -0.387 175.950 176.300 0.062 0.000 0.970 68 D CA 1.090 55.130 54.000 0.066 0.000 0.889 68 D CB 0.747 41.568 40.800 0.036 0.000 0.912 68 D HN 0.189 nan 8.370 nan 0.000 0.524 69 V N 0.557 120.524 119.914 0.088 0.000 2.924 69 V HA 0.205 4.325 4.120 0.000 0.000 0.300 69 V C -1.614 174.491 176.094 0.019 0.000 1.227 69 V CA -0.710 61.612 62.300 0.037 0.000 0.954 69 V CB 2.497 34.314 31.823 -0.010 0.000 1.055 69 V HN -0.273 nan 8.190 nan 0.000 0.429 70 V N 6.744 126.658 119.914 0.001 0.000 2.384 70 V HA 0.580 4.700 4.120 0.000 0.000 0.287 70 V C -0.264 175.823 176.094 -0.011 0.000 1.020 70 V CA -0.518 61.758 62.300 -0.040 0.000 0.850 70 V CB 1.800 33.609 31.823 -0.023 0.000 0.987 70 V HN 0.676 nan 8.190 nan 0.000 0.436 71 V N 6.652 126.553 119.914 -0.022 0.000 2.398 71 V HA 0.484 4.605 4.120 0.000 0.000 0.286 71 V C -0.215 175.913 176.094 0.057 0.000 1.026 71 V CA -0.512 61.814 62.300 0.044 0.000 0.868 71 V CB 1.695 33.535 31.823 0.030 0.000 0.982 71 V HN 0.639 nan 8.190 nan 0.000 0.443 72 L N 7.794 129.080 121.223 0.105 0.000 2.324 72 L HA 0.459 4.799 4.340 0.000 0.000 0.274 72 L C -2.245 174.654 176.870 0.048 0.000 1.012 72 L CA -1.613 53.263 54.840 0.061 0.000 0.859 72 L CB 1.872 43.962 42.059 0.053 0.000 1.224 72 L HN 0.416 nan 8.230 nan 0.000 0.429 73 P HA 0.139 nan 4.420 nan 0.000 0.273 73 P C 0.087 177.360 177.300 -0.045 0.000 1.250 73 P CA -0.128 62.967 63.100 -0.009 0.000 0.793 73 P CB 1.242 32.941 31.700 -0.002 0.000 1.011 74 G N -1.425 107.330 108.800 -0.075 0.000 2.714 74 G HA2 0.551 4.511 3.960 0.000 0.000 0.197 74 G HA3 0.551 4.511 3.960 0.000 0.000 0.197 74 G C -0.039 174.827 174.900 -0.058 0.000 1.449 74 G CA -0.464 44.592 45.100 -0.073 0.000 1.065 74 G HN 0.841 nan 8.290 nan 0.000 0.575 75 G N -1.326 107.433 108.800 -0.069 0.000 3.421 75 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 75 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 75 G C 0.468 175.333 174.900 -0.058 0.000 1.056 75 G CA 0.337 45.398 45.100 -0.066 0.000 0.891 75 G HN 0.703 nan 8.290 nan 0.000 0.514 76 N N 0.420 119.079 118.700 -0.069 0.000 2.037 76 N HA -0.203 4.537 4.740 0.000 0.000 0.196 76 N C 2.328 177.817 175.510 -0.036 0.000 1.034 76 N CA 1.695 54.712 53.050 -0.054 0.000 0.861 76 N CB -0.109 38.343 38.487 -0.060 0.000 1.039 76 N HN 0.440 nan 8.380 nan 0.000 0.427 77 L N 0.545 121.748 121.223 -0.033 0.000 2.093 77 L HA -0.034 4.306 4.340 0.000 0.000 0.208 77 L C 2.547 179.407 176.870 -0.017 0.000 1.085 77 L CA 1.402 56.228 54.840 -0.022 0.000 0.755 77 L CB -1.202 40.844 42.059 -0.020 0.000 0.904 77 L HN 0.204 nan 8.230 nan 0.000 0.435 78 G N -1.046 107.742 108.800 -0.020 0.000 2.418 78 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 78 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 78 G C 1.713 176.608 174.900 -0.008 0.000 1.158 78 G CA 0.795 45.887 45.100 -0.014 0.000 0.771 78 G HN 0.480 nan 8.290 nan 0.000 0.545 79 A N 0.079 122.891 122.820 -0.015 0.000 1.933 79 A HA -0.060 4.260 4.320 0.000 0.000 0.218 79 A C 2.299 179.881 177.584 -0.003 0.000 1.175 79 A CA 2.220 54.252 52.037 -0.008 0.000 0.628 79 A CB -0.380 18.608 19.000 -0.019 0.000 0.814 79 A HN 0.410 nan 8.150 nan 0.000 0.444 80 Q N 0.578 120.373 119.800 -0.008 0.000 2.119 80 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 80 Q C 1.771 177.774 176.000 0.005 0.000 0.972 80 Q CA 1.962 57.761 55.803 -0.007 0.000 0.847 80 Q CB -0.354 28.378 28.738 -0.010 0.000 0.903 80 Q HN 0.658 nan 8.270 nan 0.000 0.433 81 N N -0.392 118.314 118.700 0.009 0.000 2.120 81 N HA -0.124 4.616 4.740 0.000 0.000 0.188 81 N C 1.399 176.934 175.510 0.041 0.000 1.024 81 N CA 0.929 53.990 53.050 0.019 0.000 0.852 81 N CB -0.187 38.307 38.487 0.011 0.000 1.003 81 N HN 0.212 nan 8.380 nan 0.000 0.424 82 L N 1.336 122.587 121.223 0.046 0.000 2.046 82 L HA -0.047 4.293 4.340 0.000 0.000 0.208 82 L C 2.275 179.252 176.870 0.178 0.000 1.077 82 L CA 1.331 56.225 54.840 0.090 0.000 0.747 82 L CB -1.172 40.930 42.059 0.071 0.000 0.896 82 L HN 0.052 nan 8.230 nan 0.000 0.432 83 S N -0.742 114.999 115.700 0.069 0.000 2.399 83 S HA -0.166 4.304 4.470 0.000 0.000 0.231 83 S C 1.637 176.222 174.600 -0.025 0.000 1.022 83 S CA 1.106 59.262 58.200 -0.073 0.000 0.983 83 S CB -0.210 62.930 63.200 -0.101 0.000 0.803 83 S HN 0.541 nan 8.310 nan 0.000 0.480 84 E N 0.814 121.048 120.200 0.058 0.000 2.478 84 E HA 0.120 4.470 4.350 0.000 0.000 0.194 84 E C 0.400 177.068 176.600 0.114 0.000 1.045 84 E CA -0.158 56.285 56.400 0.070 0.000 0.868 84 E CB 0.267 29.989 29.700 0.035 0.000 0.885 84 E HN 0.187 nan 8.360 nan 0.000 0.505 85 S N 0.272 116.062 115.700 0.150 0.000 2.474 85 S HA 0.319 4.789 4.470 0.000 0.000 0.276 85 S C 0.999 175.635 174.600 0.061 0.000 1.227 85 S CA -0.129 58.125 58.200 0.090 0.000 1.050 85 S CB 1.242 64.475 63.200 0.053 0.000 0.939 85 S HN 0.242 nan 8.310 nan 0.000 0.490 86 A N 5.413 128.248 122.820 0.026 0.000 1.930 86 A HA 0.170 4.490 4.320 0.000 0.000 0.217 86 A C 2.334 179.874 177.584 -0.072 0.000 1.175 86 A CA 1.526 53.555 52.037 -0.013 0.000 0.627 86 A CB -1.187 17.814 19.000 0.001 0.000 0.815 86 A HN 1.171 nan 8.150 nan 0.000 0.443 87 A N -0.451 122.339 122.820 -0.051 0.000 1.902 87 A HA -0.015 4.305 4.320 0.000 0.000 0.217 87 A C 2.206 179.728 177.584 -0.103 0.000 1.181 87 A CA 1.820 53.822 52.037 -0.059 0.000 0.623 87 A CB -0.858 18.123 19.000 -0.032 0.000 0.818 87 A HN 0.373 nan 8.150 nan 0.000 0.443 88 V N 0.198 120.032 119.914 -0.132 0.000 2.358 88 V HA -0.252 3.868 4.120 0.000 0.000 0.246 88 V C 2.506 178.356 176.094 -0.407 0.000 1.047 88 V CA 2.281 64.468 62.300 -0.188 0.000 1.035 88 V CB -0.652 31.115 31.823 -0.093 0.000 0.658 88 V HN 0.681 nan 8.190 nan 0.000 0.452 89 K N 0.218 120.193 120.400 -0.709 0.000 2.044 89 K HA -0.298 4.022 4.320 0.000 0.000 0.210 89 K C 2.244 178.665 176.600 -0.298 0.000 1.049 89 K CA 2.310 58.122 56.287 -0.792 0.000 0.927 89 K CB -0.169 32.052 32.500 -0.466 0.000 0.713 89 K HN 0.596 nan 8.250 nan 0.000 0.443 90 E N 0.461 120.549 120.200 -0.188 0.000 2.051 90 E HA -0.184 4.166 4.350 0.000 0.000 0.192 90 E C 2.063 178.617 176.600 -0.077 0.000 0.991 90 E CA 1.314 57.654 56.400 -0.099 0.000 0.799 90 E CB -0.076 29.584 29.700 -0.066 0.000 0.748 90 E HN 0.366 nan 8.360 nan 0.000 0.449 91 I N 0.868 121.390 120.570 -0.081 0.000 2.163 91 I HA -0.307 3.863 4.170 0.000 0.000 0.243 91 I C 2.395 178.491 176.117 -0.036 0.000 1.085 91 I CA 0.975 62.250 61.300 -0.042 0.000 1.347 91 I CB -0.204 37.770 38.000 -0.043 0.000 1.044 91 I HN 0.232 nan 8.210 nan 0.000 0.408 92 L N 0.247 121.431 121.223 -0.066 0.000 2.056 92 L HA -0.197 4.143 4.340 0.000 0.000 0.207 92 L C 2.576 179.434 176.870 -0.020 0.000 1.078 92 L CA 1.404 56.226 54.840 -0.030 0.000 0.749 92 L CB -0.569 41.477 42.059 -0.022 0.000 0.901 92 L HN 0.168 nan 8.230 nan 0.000 0.433 93 K N 0.196 120.570 120.400 -0.043 0.000 2.057 93 K HA -0.195 4.125 4.320 0.000 0.000 0.207 93 K C 2.396 178.984 176.600 -0.020 0.000 1.049 93 K CA 1.773 58.040 56.287 -0.034 0.000 0.931 93 K CB -0.262 32.210 32.500 -0.047 0.000 0.714 93 K HN 0.406 nan 8.250 nan 0.000 0.440 94 E N 1.397 121.586 120.200 -0.017 0.000 2.077 94 E HA -0.268 4.082 4.350 0.000 0.000 0.193 94 E C 1.820 178.425 176.600 0.008 0.000 0.989 94 E CA 1.661 58.058 56.400 -0.004 0.000 0.800 94 E CB -0.627 29.073 29.700 0.000 0.000 0.746 94 E HN 0.335 nan 8.360 nan 0.000 0.452 95 Q N 0.202 120.011 119.800 0.015 0.000 2.084 95 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 95 Q C 2.135 178.148 176.000 0.022 0.000 0.978 95 Q CA 2.258 58.078 55.803 0.028 0.000 0.844 95 Q CB -0.174 28.585 28.738 0.035 0.000 0.898 95 Q HN 0.739 nan 8.270 nan 0.000 0.426 96 E N -0.456 119.754 120.200 0.017 0.000 2.077 96 E HA -0.207 4.143 4.350 0.000 0.000 0.193 96 E C 1.568 178.175 176.600 0.011 0.000 0.989 96 E CA 1.353 57.763 56.400 0.017 0.000 0.800 96 E CB -0.154 29.553 29.700 0.012 0.000 0.746 96 E HN 0.576 nan 8.360 nan 0.000 0.452 97 N N -0.162 118.540 118.700 0.003 0.000 2.166 97 N HA -0.122 4.618 4.740 0.000 0.000 0.186 97 N C 1.732 177.245 175.510 0.004 0.000 1.019 97 N CA 0.787 53.837 53.050 0.000 0.000 0.856 97 N CB -0.017 38.467 38.487 -0.005 0.000 0.993 97 N HN 0.088 nan 8.380 nan 0.000 0.426 98 R N 0.734 121.238 120.500 0.008 0.000 2.280 98 R HA 0.038 4.378 4.340 0.000 0.000 0.207 98 R C 0.610 176.916 176.300 0.011 0.000 1.043 98 R CA 0.812 56.916 56.100 0.008 0.000 1.006 98 R CB -0.077 30.230 30.300 0.012 0.000 0.885 98 R HN 0.150 nan 8.270 nan 0.000 0.467 99 K N 0.217 120.625 120.400 0.014 0.000 3.200 99 K HA -0.120 4.200 4.320 0.000 0.000 0.272 99 K C -0.011 176.600 176.600 0.019 0.000 1.150 99 K CA 0.864 57.161 56.287 0.017 0.000 0.801 99 K CB -2.669 29.838 32.500 0.013 0.000 1.269 99 K HN 0.587 nan 8.250 nan 0.000 0.500 100 G N -0.474 108.341 108.800 0.024 0.000 2.434 100 G HA2 0.718 4.678 3.960 0.000 0.000 0.330 100 G HA3 0.718 4.678 3.960 0.000 0.000 0.330 100 G C -0.013 174.906 174.900 0.031 0.000 1.155 100 G CA -0.329 44.788 45.100 0.029 0.000 0.917 100 G HN 1.178 nan 8.290 nan 0.000 0.493 101 L N 0.623 121.862 121.223 0.027 0.000 2.416 101 L HA 0.500 4.840 4.340 0.000 0.000 0.272 101 L C -0.221 176.666 176.870 0.028 0.000 1.161 101 L CA 0.069 54.922 54.840 0.023 0.000 0.845 101 L CB 0.410 42.473 42.059 0.005 0.000 1.119 101 L HN 0.329 nan 8.230 nan 0.000 0.464 102 I N 5.159 125.751 120.570 0.038 0.000 2.447 102 I HA 0.573 4.743 4.170 0.000 0.000 0.287 102 I C -0.511 175.648 176.117 0.071 0.000 1.023 102 I CA -0.579 60.752 61.300 0.050 0.000 1.083 102 I CB 1.707 39.744 38.000 0.061 0.000 1.245 102 I HN 0.757 nan 8.210 nan 0.000 0.434 103 A N 5.313 128.188 122.820 0.091 0.000 2.330 103 A HA 0.946 5.266 4.320 0.000 0.000 0.313 103 A C -0.772 177.014 177.584 0.337 0.000 1.124 103 A CA -0.465 51.693 52.037 0.202 0.000 0.774 103 A CB 1.459 20.470 19.000 0.019 0.000 1.198 103 A HN 0.789 nan 8.150 nan 0.000 0.465 104 A N 2.300 125.309 122.820 0.316 0.000 2.422 104 A HA 0.789 5.109 4.320 0.000 0.000 0.302 104 A C -0.967 176.490 177.584 -0.211 0.000 1.041 104 A CA -0.358 51.734 52.037 0.093 0.000 0.708 104 A CB 0.990 20.009 19.000 0.031 0.000 1.257 104 A HN 1.355 nan 8.150 nan 0.000 0.414 105 I N 1.547 121.872 120.570 -0.408 0.000 2.689 105 I HA 0.552 4.722 4.170 0.000 0.000 0.299 105 I C 0.760 176.712 176.117 -0.275 0.000 1.059 105 I CA -0.039 60.905 61.300 -0.593 0.000 1.055 105 I CB 1.633 38.961 38.000 -1.119 0.000 1.243 105 I HN 1.342 nan 8.210 nan 0.000 0.425 106 C N 3.943 123.131 119.300 -0.188 0.000 1.440 106 C HA -0.332 4.128 4.460 0.000 0.000 0.081 106 C C 2.095 177.077 174.990 -0.015 0.000 0.614 106 C CA 1.127 60.119 59.018 -0.043 0.000 0.721 106 C CB -1.692 26.014 27.740 -0.057 0.000 3.213 106 C HN 1.059 nan 8.230 nan 0.000 1.086 107 A N 0.798 123.596 122.820 -0.037 0.000 2.238 107 A HA 0.437 4.757 4.320 0.000 0.000 0.210 107 A C 2.090 179.653 177.584 -0.034 0.000 1.179 107 A CA 1.948 53.968 52.037 -0.028 0.000 0.827 107 A CB -0.918 18.055 19.000 -0.044 0.000 0.856 107 A HN 2.000 nan 8.150 nan 0.000 0.488 108 G N 1.406 110.174 108.800 -0.054 0.000 2.469 108 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 108 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 108 G C -0.300 174.585 174.900 -0.026 0.000 1.150 108 G CA 1.384 46.460 45.100 -0.040 0.000 0.763 108 G HN 0.489 nan 8.290 nan 0.000 0.561 109 P HA -0.092 nan 4.420 nan 0.000 0.221 109 P C 2.160 179.430 177.300 -0.051 0.000 1.145 109 P CA 1.932 64.994 63.100 -0.065 0.000 0.795 109 P CB -0.338 31.295 31.700 -0.111 0.000 0.775 110 T N -3.639 110.901 114.554 -0.024 0.000 2.977 110 T HA -0.028 4.322 4.350 0.000 0.000 0.271 110 T C 1.759 176.463 174.700 0.007 0.000 1.105 110 T CA 1.011 63.112 62.100 0.002 0.000 1.116 110 T CB -0.869 68.001 68.868 0.004 0.000 0.878 110 T HN 0.015 nan 8.240 nan 0.000 0.509 111 A N 1.328 124.152 122.820 0.006 0.000 2.016 111 A HA 0.314 4.634 4.320 0.000 0.000 0.217 111 A C 2.329 179.944 177.584 0.051 0.000 1.162 111 A CA 0.637 52.674 52.037 0.000 0.000 0.662 111 A CB -0.625 18.418 19.000 0.072 0.000 0.812 111 A HN 0.553 nan 8.150 nan 0.000 0.450 112 L N -0.980 120.304 121.223 0.102 0.000 2.093 112 L HA -0.140 4.200 4.340 0.000 0.000 0.208 112 L C 2.517 179.570 176.870 0.304 0.000 1.085 112 L CA 0.973 55.926 54.840 0.189 0.000 0.755 112 L CB -0.577 41.570 42.059 0.147 0.000 0.904 112 L HN 0.454 nan 8.230 nan 0.000 0.435 113 L N 0.589 122.000 121.223 0.313 0.000 1.994 113 L HA -0.130 4.210 4.340 0.000 0.000 0.208 113 L C 2.690 179.699 176.870 0.232 0.000 1.071 113 L CA 2.058 57.180 54.840 0.471 0.000 0.745 113 L CB -0.800 41.473 42.059 0.357 0.000 0.892 113 L HN 0.133 nan 8.230 nan 0.000 0.431 114 A N -1.407 121.419 122.820 0.010 0.000 1.948 114 A HA -0.237 4.083 4.320 0.000 0.000 0.220 114 A C 1.775 179.207 177.584 -0.253 0.000 1.177 114 A CA 1.904 53.831 52.037 -0.183 0.000 0.636 114 A CB -0.898 17.869 19.000 -0.388 0.000 0.815 114 A HN 0.729 nan 8.150 nan 0.000 0.449 115 H N -0.837 118.266 119.070 0.055 0.000 2.505 115 H HA 0.243 4.799 4.556 0.000 0.000 0.289 115 H C -0.285 174.984 175.328 -0.099 0.000 1.052 115 H CA 0.294 56.336 56.048 -0.010 0.000 1.156 115 H CB -0.221 29.540 29.762 -0.001 0.000 1.507 115 H HN 0.656 nan 8.280 nan 0.000 0.548 116 E N 0.888 121.036 120.200 -0.086 0.000 2.297 116 E HA -0.162 4.188 4.350 0.000 0.000 0.228 116 E C -0.518 175.745 176.600 -0.561 0.000 1.213 116 E CA 0.093 56.108 56.400 -0.643 0.000 0.712 116 E CB -0.893 28.415 29.700 -0.653 0.000 1.202 116 E HN 0.314 nan 8.360 nan 0.000 0.376 117 I N 0.394 120.901 120.570 -0.104 0.000 2.359 117 I HA 0.234 4.404 4.170 0.000 0.000 0.294 117 I C 1.633 177.895 176.117 0.242 0.000 0.987 117 I CA 0.725 62.049 61.300 0.039 0.000 1.225 117 I CB 0.937 39.013 38.000 0.127 0.000 1.366 117 I HN 0.376 nan 8.210 nan 0.000 0.466 118 G N 5.835 114.734 108.800 0.165 0.000 2.283 118 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 118 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 118 G C 0.340 175.493 174.900 0.422 0.000 1.029 118 G CA -0.178 45.087 45.100 0.274 0.000 0.840 118 G HN 0.566 nan 8.290 nan 0.000 0.505 119 F N -0.308 119.633 119.950 -0.014 0.000 2.629 119 F HA 0.276 4.803 4.527 0.000 0.000 0.369 119 F C 1.816 177.565 175.800 -0.085 0.000 1.125 119 F CA 1.069 58.914 58.000 -0.257 0.000 1.330 119 F CB 0.737 39.587 39.000 -0.251 0.000 1.071 119 F HN 0.595 nan 8.300 nan 0.000 0.595 120 G N 1.900 110.722 108.800 0.036 0.000 2.195 120 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 120 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 120 G C -0.021 174.963 174.900 0.139 0.000 0.984 120 G CA -0.031 45.117 45.100 0.079 0.000 0.633 120 G HN 0.607 nan 8.290 nan 0.000 0.525 121 S N 0.150 115.999 115.700 0.248 0.000 2.601 121 S HA 0.514 4.984 4.470 0.000 0.000 0.271 121 S C 0.309 175.042 174.600 0.220 0.000 1.305 121 S CA -0.226 58.115 58.200 0.234 0.000 1.022 121 S CB 1.763 65.123 63.200 0.267 0.000 0.940 121 S HN 0.537 nan 8.310 nan 0.000 0.525 122 K N 1.885 122.357 120.400 0.119 0.000 2.258 122 K HA 0.484 4.804 4.320 0.000 0.000 0.284 122 K C -0.593 176.014 176.600 0.012 0.000 1.051 122 K CA -0.435 55.890 56.287 0.064 0.000 0.923 122 K CB 0.290 32.808 32.500 0.029 0.000 1.046 122 K HN 0.493 nan 8.250 nan 0.000 0.474 123 V N -0.407 119.472 119.914 -0.058 0.000 3.159 123 V HA 0.683 4.803 4.120 0.000 0.000 0.308 123 V C -0.820 175.050 176.094 -0.373 0.000 1.190 123 V CA -0.766 61.435 62.300 -0.164 0.000 1.037 123 V CB 1.721 33.416 31.823 -0.212 0.000 1.060 123 V HN 0.785 nan 8.190 nan 0.000 0.437 124 T N 0.842 115.176 114.554 -0.368 0.000 2.901 124 T HA 0.918 5.268 4.350 0.000 0.000 0.293 124 T C -0.390 174.157 174.700 -0.255 0.000 1.084 124 T CA 0.504 62.268 62.100 -0.560 0.000 1.008 124 T CB 1.839 70.473 68.868 -0.389 0.000 1.170 124 T HN 1.887 nan 8.240 nan 0.000 0.509 125 T N -0.555 113.941 114.554 -0.097 0.000 2.671 125 T HA 0.430 4.780 4.350 0.000 0.000 0.300 125 T C -0.800 173.962 174.700 0.103 0.000 1.238 125 T CA -0.808 61.325 62.100 0.054 0.000 1.020 125 T CB 0.737 69.708 68.868 0.172 0.000 1.503 125 T HN 0.740 nan 8.240 nan 0.000 0.497 126 H N 1.260 120.342 119.070 0.020 0.000 2.790 126 H HA 0.225 4.781 4.556 -0.000 0.000 0.358 126 H C -1.912 173.455 175.328 0.065 0.000 1.103 126 H CA -1.109 54.950 56.048 0.018 0.000 1.426 126 H CB 1.371 31.125 29.762 -0.014 0.000 1.424 126 H HN 0.289 nan 8.280 nan 0.000 0.599 127 P HA -0.169 nan 4.420 nan 0.000 0.216 127 P C 1.639 179.002 177.300 0.107 0.000 1.154 127 P CA 1.360 64.449 63.100 -0.019 0.000 0.865 127 P CB 0.147 31.770 31.700 -0.128 0.000 0.789 128 L N -2.114 119.317 121.223 0.347 0.000 2.465 128 L HA -0.018 4.322 4.340 0.000 0.000 0.224 128 L C 1.958 178.883 176.870 0.091 0.000 1.145 128 L CA 0.828 55.779 54.840 0.185 0.000 0.834 128 L CB -0.638 41.509 42.059 0.147 0.000 0.944 128 L HN -0.024 nan 8.230 nan 0.000 0.451 129 A N -0.721 122.171 122.820 0.119 0.000 2.390 129 A HA 0.006 4.326 4.320 0.000 0.000 0.232 129 A C 2.178 179.778 177.584 0.027 0.000 1.233 129 A CA -0.074 51.997 52.037 0.057 0.000 0.907 129 A CB -0.007 19.034 19.000 0.069 0.000 0.967 129 A HN 0.219 nan 8.150 nan 0.000 0.512 130 K N 0.733 121.113 120.400 -0.033 0.000 2.009 130 K HA -0.240 4.080 4.320 0.000 0.000 0.210 130 K C 1.064 177.553 176.600 -0.185 0.000 1.049 130 K CA 2.100 58.244 56.287 -0.239 0.000 0.929 130 K CB -0.219 31.916 32.500 -0.609 0.000 0.714 130 K HN 0.303 nan 8.250 nan 0.000 0.440 131 D N 0.563 120.881 120.400 -0.137 0.000 2.133 131 D HA -0.190 4.450 4.640 0.000 0.000 0.195 131 D C 1.815 178.090 176.300 -0.041 0.000 0.997 131 D CA 1.249 55.194 54.000 -0.091 0.000 0.840 131 D CB -0.111 40.649 40.800 -0.067 0.000 0.947 131 D HN 0.318 nan 8.370 nan 0.000 0.452 132 K N -0.264 120.124 120.400 -0.020 0.000 2.026 132 K HA -0.137 4.183 4.320 0.000 0.000 0.208 132 K C 2.039 178.661 176.600 0.036 0.000 1.048 132 K CA 0.949 57.240 56.287 0.007 0.000 0.929 132 K CB -0.101 32.404 32.500 0.007 0.000 0.713 132 K HN -0.032 nan 8.250 nan 0.000 0.439 133 M N 0.253 119.877 119.600 0.040 0.000 2.175 133 M HA -0.057 4.423 4.480 0.000 0.000 0.264 133 M C 1.396 177.782 176.300 0.144 0.000 1.063 133 M CA 1.444 56.793 55.300 0.082 0.000 1.119 133 M CB 0.111 32.758 32.600 0.077 0.000 1.377 133 M HN 0.113 nan 8.290 nan 0.000 0.415 134 M N -0.251 119.391 119.600 0.071 0.000 2.561 134 M HA 0.120 4.600 4.480 0.000 0.000 0.238 134 M C 0.199 176.505 176.300 0.010 0.000 1.131 134 M CA 0.065 55.400 55.300 0.058 0.000 1.046 134 M CB -1.942 30.643 32.600 -0.024 0.000 1.532 134 M HN 0.352 nan 8.290 nan 0.000 0.497 135 N N 0.996 119.713 118.700 0.028 0.000 2.429 135 N HA 0.171 4.911 4.740 0.000 0.000 0.271 135 N C 1.127 176.627 175.510 -0.017 0.000 1.272 135 N CA 0.871 53.926 53.050 0.008 0.000 0.921 135 N CB 0.289 38.798 38.487 0.037 0.000 1.128 135 N HN 0.488 nan 8.380 nan 0.000 0.481 136 G N 2.324 111.049 108.800 -0.126 0.000 2.232 136 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 136 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 136 G C 0.702 175.248 174.900 -0.591 0.000 0.996 136 G CA -0.063 44.829 45.100 -0.346 0.000 0.626 136 G HN 1.352 nan 8.290 nan 0.000 0.509 137 G N -0.256 108.330 108.800 -0.356 0.000 2.249 137 G HA2 -0.298 3.662 3.960 0.000 0.000 0.273 137 G HA3 -0.298 3.662 3.960 0.000 0.000 0.273 137 G C 0.641 175.297 174.900 -0.408 0.000 1.036 137 G CA 1.260 46.189 45.100 -0.285 0.000 0.824 137 G HN 0.995 nan 8.290 nan 0.000 0.504 138 H N -1.787 117.037 119.070 -0.410 0.000 2.547 138 H HA 0.185 4.741 4.556 0.000 0.000 0.272 138 H C 0.643 175.470 175.328 -0.836 0.000 0.989 138 H CA 1.168 56.702 56.048 -0.857 0.000 1.214 138 H CB 0.300 28.965 29.762 -1.828 0.000 1.389 138 H HN 0.637 nan 8.280 nan 0.000 0.577 139 Y N -0.776 119.465 120.300 -0.098 0.000 2.634 139 Y HA 0.328 4.878 4.550 0.000 0.000 0.340 139 Y C 0.309 176.219 175.900 0.017 0.000 1.058 139 Y CA -1.008 57.088 58.100 -0.007 0.000 1.081 139 Y CB 1.379 39.861 38.460 0.037 0.000 1.295 139 Y HN -0.328 nan 8.280 nan 0.000 0.487 140 T N 1.228 115.913 114.554 0.219 0.000 2.770 140 T HA 0.258 4.608 4.350 0.000 0.000 0.283 140 T C -1.248 173.548 174.700 0.161 0.000 0.988 140 T CA -0.500 61.688 62.100 0.147 0.000 0.957 140 T CB 0.027 68.949 68.868 0.091 0.000 0.930 140 T HN 0.418 nan 8.240 nan 0.000 0.443 141 Y N 2.477 122.801 120.300 0.040 0.000 2.336 141 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 141 Y C 0.665 176.571 175.900 0.010 0.000 1.211 141 Y CA 0.428 58.539 58.100 0.018 0.000 1.346 141 Y CB 0.826 39.290 38.460 0.006 0.000 1.271 141 Y HN 0.596 nan 8.280 nan 0.000 0.538 142 S N 3.014 118.394 115.700 -0.533 0.000 2.569 142 S HA 0.353 4.823 4.470 0.000 0.000 0.280 142 S C -0.490 173.883 174.600 -0.378 0.000 1.111 142 S CA -0.721 57.299 58.200 -0.300 0.000 0.887 142 S CB 1.399 64.466 63.200 -0.220 0.000 1.095 142 S HN 0.814 nan 8.310 nan 0.000 0.476 143 E N 1.770 121.901 120.200 -0.115 0.000 2.501 143 E HA 0.141 4.491 4.350 0.000 0.000 0.200 143 E C -0.356 176.206 176.600 -0.063 0.000 1.016 143 E CA -0.177 56.192 56.400 -0.052 0.000 0.921 143 E CB 0.119 29.840 29.700 0.035 0.000 1.034 143 E HN 0.612 nan 8.360 nan 0.000 0.468 144 N N 1.285 119.935 118.700 -0.084 0.000 2.492 144 N HA 0.048 4.788 4.740 0.000 0.000 0.260 144 N C 0.938 176.415 175.510 -0.055 0.000 1.215 144 N CA -0.134 52.884 53.050 -0.053 0.000 0.923 144 N CB 0.812 39.271 38.487 -0.046 0.000 1.092 144 N HN 0.022 nan 8.380 nan 0.000 0.448 145 R N 0.719 121.203 120.500 -0.027 0.000 2.127 145 R HA -0.049 4.291 4.340 0.000 0.000 0.238 145 R C -0.106 176.192 176.300 -0.003 0.000 1.134 145 R CA 0.823 56.914 56.100 -0.016 0.000 0.975 145 R CB 0.062 30.367 30.300 0.008 0.000 0.865 145 R HN 0.302 nan 8.270 nan 0.000 0.447 146 V N 0.594 120.515 119.914 0.012 0.000 2.686 146 V HA 0.224 4.344 4.120 0.000 0.000 0.306 146 V C -1.182 174.921 176.094 0.016 0.000 1.065 146 V CA -0.906 61.422 62.300 0.047 0.000 0.894 146 V CB 2.150 34.028 31.823 0.092 0.000 1.004 146 V HN -0.007 nan 8.190 nan 0.000 0.424 147 E N 3.496 123.702 120.200 0.010 0.000 2.224 147 E HA 0.558 4.908 4.350 0.000 0.000 0.265 147 E C -1.011 175.599 176.600 0.018 0.000 0.878 147 E CA -0.599 55.794 56.400 -0.012 0.000 0.759 147 E CB 1.805 31.464 29.700 -0.068 0.000 1.164 147 E HN 0.590 nan 8.360 nan 0.000 0.414 148 K N 3.660 124.070 120.400 0.018 0.000 2.579 148 K HA 0.316 4.636 4.320 0.000 0.000 0.250 148 K C -1.541 175.074 176.600 0.025 0.000 0.952 148 K CA -0.647 55.656 56.287 0.028 0.000 0.857 148 K CB 0.972 33.487 32.500 0.025 0.000 1.123 148 K HN 0.403 nan 8.250 nan 0.000 0.433 149 D N 3.916 124.337 120.400 0.035 0.000 2.462 149 D HA 0.343 4.983 4.640 0.000 0.000 0.249 149 D C 0.644 176.973 176.300 0.048 0.000 1.117 149 D CA 0.846 54.871 54.000 0.042 0.000 0.900 149 D CB 0.923 41.756 40.800 0.055 0.000 1.039 149 D HN 0.852 nan 8.370 nan 0.000 0.516 150 G N 3.155 111.977 108.800 0.038 0.000 2.565 150 G HA2 -0.305 3.655 3.960 0.000 0.000 0.295 150 G HA3 -0.305 3.655 3.960 0.000 0.000 0.295 150 G C 0.772 175.694 174.900 0.035 0.000 1.165 150 G CA 0.318 45.439 45.100 0.036 0.000 0.977 150 G HN 0.515 nan 8.290 nan 0.000 0.546 151 L N 1.070 122.318 121.223 0.042 0.000 2.629 151 L HA 0.369 4.709 4.340 0.000 0.000 0.230 151 L C 0.267 177.167 176.870 0.050 0.000 1.151 151 L CA -0.158 54.706 54.840 0.039 0.000 0.924 151 L CB 0.036 42.117 42.059 0.037 0.000 1.137 151 L HN 0.238 nan 8.230 nan 0.000 0.457 152 I N 1.575 122.181 120.570 0.061 0.000 2.354 152 I HA 0.264 4.434 4.170 0.000 0.000 0.286 152 I C -0.456 175.699 176.117 0.064 0.000 1.007 152 I CA -0.182 61.161 61.300 0.072 0.000 1.167 152 I CB 1.751 39.808 38.000 0.095 0.000 1.320 152 I HN -0.000 nan 8.210 nan 0.000 0.458 153 L N 7.934 129.204 121.223 0.078 0.000 2.325 153 L HA 0.587 4.927 4.340 0.000 0.000 0.281 153 L C -0.057 176.926 176.870 0.189 0.000 1.004 153 L CA -0.075 54.827 54.840 0.104 0.000 0.823 153 L CB 1.523 43.624 42.059 0.070 0.000 1.236 153 L HN 0.738 nan 8.230 nan 0.000 0.415 154 T N 0.401 115.036 114.554 0.134 0.000 2.916 154 T HA 0.703 5.053 4.350 0.000 0.000 0.292 154 T C -0.547 174.169 174.700 0.027 0.000 1.055 154 T CA -0.707 61.435 62.100 0.071 0.000 1.009 154 T CB 2.020 70.857 68.868 -0.052 0.000 1.118 154 T HN 0.473 nan 8.240 nan 0.000 0.497 155 S N -1.246 114.355 115.700 -0.166 0.000 2.651 155 S HA 0.497 4.967 4.470 0.000 0.000 0.279 155 S C 0.655 175.131 174.600 -0.206 0.000 1.148 155 S CA -0.936 57.154 58.200 -0.184 0.000 0.837 155 S CB 1.753 64.791 63.200 -0.271 0.000 1.138 155 S HN 0.773 nan 8.310 nan 0.000 0.478 156 R N 0.536 120.953 120.500 -0.137 0.000 2.090 156 R HA 0.331 4.671 4.340 0.000 0.000 0.219 156 R C 1.057 177.330 176.300 -0.045 0.000 1.100 156 R CA 0.657 56.699 56.100 -0.097 0.000 0.991 156 R CB -0.172 30.068 30.300 -0.100 0.000 0.893 156 R HN 0.632 nan 8.270 nan 0.000 0.443 157 G N -0.659 108.113 108.800 -0.046 0.000 2.561 157 G HA2 0.201 4.161 3.960 0.000 0.000 0.310 157 G HA3 0.201 4.161 3.960 0.000 0.000 0.310 157 G C -2.530 172.367 174.900 -0.006 0.000 1.292 157 G CA -0.846 44.275 45.100 0.035 0.000 0.811 157 G HN -0.298 nan 8.290 nan 0.000 0.482 158 P HA -0.049 nan 4.420 nan 0.000 0.216 158 P C 1.941 179.259 177.300 0.030 0.000 1.153 158 P CA 2.114 65.216 63.100 0.003 0.000 0.858 158 P CB 0.090 31.802 31.700 0.019 0.000 0.789 159 G N -1.483 107.349 108.800 0.054 0.000 2.625 159 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 159 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 159 G C 1.084 176.042 174.900 0.097 0.000 1.132 159 G CA 1.311 46.461 45.100 0.084 0.000 0.782 159 G HN 0.395 nan 8.290 nan 0.000 0.538 160 T N -3.645 110.946 114.554 0.061 0.000 3.044 160 T HA 0.232 4.582 4.350 0.000 0.000 0.260 160 T C 2.132 176.896 174.700 0.106 0.000 1.019 160 T CA 0.705 62.851 62.100 0.076 0.000 0.921 160 T CB 0.390 69.272 68.868 0.022 0.000 1.053 160 T HN 0.003 nan 8.240 nan 0.000 0.533 161 S N 1.420 117.152 115.700 0.054 0.000 2.370 161 S HA -0.013 4.457 4.470 0.000 0.000 0.226 161 S C 1.268 175.891 174.600 0.038 0.000 1.033 161 S CA 1.313 59.527 58.200 0.024 0.000 1.011 161 S CB -0.562 62.554 63.200 -0.140 0.000 0.852 161 S HN 0.573 nan 8.310 nan 0.000 0.457 162 F N 1.582 121.594 119.950 0.102 0.000 2.146 162 F HA -0.075 4.452 4.527 0.000 0.000 0.298 162 F C 2.494 178.341 175.800 0.078 0.000 1.096 162 F CA 1.132 59.178 58.000 0.076 0.000 1.275 162 F CB -0.410 38.618 39.000 0.046 0.000 1.008 162 F HN 0.197 nan 8.300 nan 0.000 0.480 163 E N -0.351 120.012 120.200 0.272 0.000 2.077 163 E HA -0.238 4.112 4.350 0.000 0.000 0.193 163 E C 1.955 178.662 176.600 0.178 0.000 0.989 163 E CA 1.420 57.928 56.400 0.181 0.000 0.800 163 E CB -0.401 29.386 29.700 0.144 0.000 0.746 163 E HN 0.370 nan 8.360 nan 0.000 0.452 164 F N 1.543 121.511 119.950 0.030 0.000 2.069 164 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 164 F C 2.164 177.965 175.800 0.001 0.000 1.113 164 F CA 1.588 59.589 58.000 0.002 0.000 1.214 164 F CB -0.632 38.357 39.000 -0.018 0.000 0.978 164 F HN -0.030 nan 8.300 nan 0.000 0.474 165 A N 0.717 123.510 122.820 -0.045 0.000 1.877 165 A HA -0.151 4.169 4.320 0.000 0.000 0.216 165 A C 2.336 179.855 177.584 -0.108 0.000 1.186 165 A CA 1.906 53.843 52.037 -0.167 0.000 0.620 165 A CB -1.310 17.659 19.000 -0.052 0.000 0.822 165 A HN 0.507 nan 8.150 nan 0.000 0.443 166 L N -0.864 120.357 121.223 -0.002 0.000 2.201 166 L HA -0.165 4.175 4.340 0.000 0.000 0.212 166 L C 2.994 179.848 176.870 -0.027 0.000 1.105 166 L CA 0.801 55.646 54.840 0.009 0.000 0.775 166 L CB -0.437 41.657 42.059 0.058 0.000 0.913 166 L HN 0.459 nan 8.230 nan 0.000 0.440 167 A N 0.257 123.049 122.820 -0.046 0.000 1.930 167 A HA -0.127 4.193 4.320 0.000 0.000 0.217 167 A C 2.196 179.720 177.584 -0.101 0.000 1.175 167 A CA 1.208 53.213 52.037 -0.052 0.000 0.627 167 A CB -0.475 18.509 19.000 -0.026 0.000 0.815 167 A HN 0.334 nan 8.150 nan 0.000 0.443 168 I N -0.518 119.937 120.570 -0.193 0.000 2.252 168 I HA -0.198 3.972 4.170 0.000 0.000 0.245 168 I C 2.339 178.391 176.117 -0.109 0.000 1.102 168 I CA 0.999 62.181 61.300 -0.196 0.000 1.385 168 I CB -0.342 37.472 38.000 -0.309 0.000 1.064 168 I HN 0.139 nan 8.210 nan 0.000 0.414 169 V N 0.908 120.769 119.914 -0.089 0.000 2.287 169 V HA -0.333 3.787 4.120 0.000 0.000 0.248 169 V C 2.519 178.593 176.094 -0.033 0.000 1.053 169 V CA 2.331 64.603 62.300 -0.048 0.000 1.027 169 V CB -0.685 31.121 31.823 -0.029 0.000 0.646 169 V HN 0.515 nan 8.190 nan 0.000 0.447 170 E N 0.244 120.426 120.200 -0.030 0.000 2.085 170 E HA -0.241 4.109 4.350 0.000 0.000 0.194 170 E C 2.185 178.774 176.600 -0.019 0.000 0.994 170 E CA 1.460 57.849 56.400 -0.018 0.000 0.801 170 E CB -0.262 29.430 29.700 -0.012 0.000 0.743 170 E HN 0.569 nan 8.360 nan 0.000 0.453 171 A N 0.219 123.022 122.820 -0.028 0.000 1.930 171 A HA -0.123 4.197 4.320 0.000 0.000 0.217 171 A C 1.985 179.558 177.584 -0.019 0.000 1.175 171 A CA 1.077 53.100 52.037 -0.023 0.000 0.627 171 A CB -0.273 18.708 19.000 -0.031 0.000 0.815 171 A HN 0.278 nan 8.150 nan 0.000 0.443 172 L N -0.906 120.303 121.223 -0.024 0.000 2.145 172 L HA 0.094 4.434 4.340 0.000 0.000 0.201 172 L C 1.605 178.469 176.870 -0.011 0.000 1.075 172 L CA 1.713 56.543 54.840 -0.016 0.000 0.773 172 L CB -0.572 41.476 42.059 -0.019 0.000 0.936 172 L HN 0.429 nan 8.230 nan 0.000 0.451 173 N N -1.207 117.485 118.700 -0.012 0.000 2.184 173 N HA 0.385 5.125 4.740 0.000 0.000 0.206 173 N C 0.205 175.711 175.510 -0.006 0.000 1.151 173 N CA 0.415 53.460 53.050 -0.008 0.000 0.878 173 N CB 0.994 39.477 38.487 -0.007 0.000 1.014 173 N HN 0.303 nan 8.380 nan 0.000 0.512 174 G N 0.549 109.345 108.800 -0.007 0.000 2.662 174 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 174 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 174 G C 0.505 175.403 174.900 -0.004 0.000 1.271 174 G CA -0.235 44.862 45.100 -0.005 0.000 0.816 174 G HN 0.184 nan 8.290 nan 0.000 0.608 175 K N -0.128 120.271 120.400 -0.002 0.000 2.097 175 K HA 0.045 4.365 4.320 0.000 0.000 0.206 175 K C 2.262 178.862 176.600 0.000 0.000 1.049 175 K CA 2.398 58.685 56.287 -0.000 0.000 0.933 175 K CB -0.552 31.949 32.500 0.001 0.000 0.717 175 K HN 0.989 nan 8.250 nan 0.000 0.442 176 E N 0.518 120.718 120.200 0.000 0.000 2.051 176 E HA -0.097 4.253 4.350 0.000 0.000 0.192 176 E C 1.924 178.525 176.600 0.001 0.000 0.991 176 E CA 1.539 57.940 56.400 0.001 0.000 0.799 176 E CB -0.370 29.330 29.700 0.000 0.000 0.748 176 E HN 0.243 nan 8.360 nan 0.000 0.449 177 V N 0.853 120.767 119.914 0.001 0.000 2.358 177 V HA -0.237 3.883 4.120 0.000 0.000 0.246 177 V C 2.389 178.485 176.094 0.004 0.000 1.047 177 V CA 1.749 64.050 62.300 0.002 0.000 1.035 177 V CB -1.013 30.810 31.823 -0.000 0.000 0.658 177 V HN 0.443 nan 8.190 nan 0.000 0.452 178 A N 0.157 122.978 122.820 0.002 0.000 1.883 178 A HA -0.196 4.124 4.320 0.000 0.000 0.217 178 A C 2.431 180.020 177.584 0.009 0.000 1.186 178 A CA 2.363 54.404 52.037 0.006 0.000 0.624 178 A CB -0.850 18.152 19.000 0.003 0.000 0.822 178 A HN 0.585 nan 8.150 nan 0.000 0.444 179 A N -0.764 122.059 122.820 0.006 0.000 1.902 179 A HA -0.201 4.119 4.320 0.000 0.000 0.217 179 A C 2.122 179.708 177.584 0.004 0.000 1.181 179 A CA 1.651 53.691 52.037 0.005 0.000 0.623 179 A CB -0.583 18.418 19.000 0.002 0.000 0.818 179 A HN 0.678 nan 8.150 nan 0.000 0.443 180 Q N -0.515 119.287 119.800 0.004 0.000 2.084 180 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 180 Q C 2.093 178.097 176.000 0.007 0.000 0.978 180 Q CA 1.646 57.451 55.803 0.004 0.000 0.844 180 Q CB -0.380 28.360 28.738 0.004 0.000 0.898 180 Q HN 0.477 nan 8.270 nan 0.000 0.426 181 V N 1.363 121.285 119.914 0.012 0.000 2.427 181 V HA -0.249 3.871 4.120 0.000 0.000 0.248 181 V C 2.270 178.378 176.094 0.024 0.000 1.051 181 V CA 1.761 64.073 62.300 0.020 0.000 1.048 181 V CB -0.489 31.349 31.823 0.025 0.000 0.666 181 V HN 0.317 nan 8.190 nan 0.000 0.456 182 K N 0.447 120.858 120.400 0.019 0.000 2.026 182 K HA -0.178 4.142 4.320 0.000 0.000 0.208 182 K C 2.263 178.856 176.600 -0.011 0.000 1.048 182 K CA 1.516 57.809 56.287 0.011 0.000 0.929 182 K CB -0.384 32.121 32.500 0.009 0.000 0.713 182 K HN 0.389 nan 8.250 nan 0.000 0.439 183 A N 1.726 124.540 122.820 -0.010 0.000 1.884 183 A HA -0.151 4.169 4.320 0.000 0.000 0.219 183 A C -0.481 177.090 177.584 -0.022 0.000 1.197 183 A CA 1.771 53.798 52.037 -0.017 0.000 0.637 183 A CB -1.736 17.258 19.000 -0.010 0.000 0.827 183 A HN 0.409 nan 8.150 nan 0.000 0.450 184 P HA 0.006 nan 4.420 nan 0.000 0.234 184 P C 1.009 178.296 177.300 -0.022 0.000 1.167 184 P CA 0.501 63.594 63.100 -0.011 0.000 0.763 184 P CB -0.055 31.646 31.700 0.001 0.000 0.835 185 L N -1.629 119.571 121.223 -0.038 0.000 2.313 185 L HA -0.017 4.323 4.340 0.000 0.000 0.214 185 L C 0.448 177.235 176.870 -0.138 0.000 1.119 185 L CA 0.153 54.944 54.840 -0.082 0.000 0.809 185 L CB -0.490 41.501 42.059 -0.114 0.000 0.933 185 L HN -0.259 nan 8.230 nan 0.000 0.449 186 V N 0.397 120.248 119.914 -0.106 0.000 6.110 186 V HA -0.260 3.860 4.120 0.000 0.000 0.322 186 V C 0.181 176.184 176.094 -0.152 0.000 0.518 186 V CA 0.387 62.626 62.300 -0.102 0.000 0.655 186 V CB -2.344 29.432 31.823 -0.078 0.000 0.283 186 V HN 0.227 nan 8.190 nan 0.000 0.990 187 L N 0.322 121.443 121.223 -0.171 0.000 2.399 187 L HA 0.671 5.011 4.340 0.000 0.000 0.266 187 L C 0.997 177.801 176.870 -0.110 0.000 1.114 187 L CA 0.553 55.275 54.840 -0.197 0.000 0.804 187 L CB 0.834 42.769 42.059 -0.207 0.000 1.146 187 L HN 0.525 nan 8.230 nan 0.000 0.451 188 K N 0.000 120.346 120.400 -0.091 0.000 2.780 188 K HA 0.000 4.320 4.320 0.000 0.000 0.191 188 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 188 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543