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 3duh_1_C DATA FIRST_RESID 0 DATA SEQUENCE LRAVPGGSSP AWTQCQQLSQ KLCTLAWSAH XXXXXXXXXX XXXXXXXNDV DATA SEQUENCE PHIQCGDGcD PQGLRDNSQF cLQRIHQGLI FYEKLLGSDI FTGEPXXXXX DATA SEQUENCE SPVGQLHASL LGLSQLLQPE GHHWETXXXX XXXXXXXWQR LLLRFKILRS DATA SEQUENCE LQAFVAVAAR VFAHGAATLS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.873 176.870 0.005 0.000 1.165 0 L CA 0.000 54.843 54.840 0.006 0.000 0.813 0 L CB 0.000 42.062 42.059 0.005 0.000 0.961 1 R N 1.258 121.761 120.500 0.006 0.000 2.869 1 R HA 1.088 5.428 4.340 0.000 0.000 0.263 1 R C -1.217 175.087 176.300 0.007 0.000 1.066 1 R CA -0.807 55.296 56.100 0.006 0.000 0.960 1 R CB 2.361 32.665 30.300 0.006 0.000 1.221 1 R HN 1.155 nan 8.270 nan 0.000 0.474 2 A N 0.985 123.809 122.820 0.006 0.000 2.375 2 A HA 0.623 4.944 4.320 0.000 0.000 0.295 2 A C -1.337 176.251 177.584 0.006 0.000 1.066 2 A CA -0.706 51.335 52.037 0.006 0.000 0.722 2 A CB 1.915 20.918 19.000 0.005 0.000 1.206 2 A HN 0.350 nan 8.150 nan 0.000 0.435 3 V N 3.444 123.362 119.914 0.007 0.000 2.709 3 V HA 0.491 4.611 4.120 0.000 0.000 0.308 3 V C -2.224 173.874 176.094 0.006 0.000 1.062 3 V CA -1.339 60.965 62.300 0.006 0.000 0.901 3 V CB 1.870 33.698 31.823 0.008 0.000 1.003 3 V HN 0.945 nan 8.190 nan 0.000 0.425 4 P HA 0.299 nan 4.420 nan 0.000 0.268 4 P C 0.692 177.994 177.300 0.004 0.000 1.204 4 P CA 0.017 63.118 63.100 0.002 0.000 0.768 4 P CB 0.777 32.477 31.700 -0.001 0.000 0.842 5 G N 0.913 109.715 108.800 0.003 0.000 3.277 5 G HA2 0.488 4.448 3.960 0.000 0.000 0.243 5 G HA3 0.488 4.448 3.960 0.000 0.000 0.243 5 G C 0.550 175.446 174.900 -0.006 0.000 1.107 5 G CA 0.285 45.388 45.100 0.004 0.000 0.771 5 G HN 0.983 nan 8.290 nan 0.000 0.544 6 G N -0.494 108.298 108.800 -0.014 0.000 2.566 6 G HA2 0.078 4.038 3.960 0.000 0.000 0.599 6 G HA3 0.078 4.038 3.960 0.000 0.000 0.599 6 G C -0.233 174.638 174.900 -0.049 0.000 1.292 6 G CA -0.214 44.865 45.100 -0.034 0.000 0.922 6 G HN 0.698 nan 8.290 nan 0.000 0.514 7 S N -0.851 114.800 115.700 -0.082 0.000 2.564 7 S HA 0.556 5.026 4.470 0.000 0.000 0.278 7 S C 0.990 175.532 174.600 -0.097 0.000 1.333 7 S CA 0.826 58.971 58.200 -0.091 0.000 1.048 7 S CB 0.836 63.961 63.200 -0.124 0.000 0.900 7 S HN 1.754 nan 8.310 nan 0.000 0.505 8 S N 4.094 119.756 115.700 -0.065 0.000 2.576 8 S HA 0.411 4.882 4.470 0.000 0.000 0.276 8 S C -2.381 172.128 174.600 -0.152 0.000 1.339 8 S CA -1.267 56.907 58.200 -0.044 0.000 1.039 8 S CB -0.058 63.162 63.200 0.034 0.000 0.902 8 S HN 0.553 nan 8.310 nan 0.000 0.516 9 P HA 0.199 nan 4.420 nan 0.000 0.269 9 P C -1.166 175.845 177.300 -0.482 0.000 1.209 9 P CA -0.247 62.539 63.100 -0.523 0.000 0.776 9 P CB 0.317 31.417 31.700 -1.000 0.000 0.876 10 A N 2.223 124.817 122.820 -0.377 0.000 3.037 10 A HA 0.102 4.422 4.320 0.000 0.000 0.272 10 A C 0.848 178.341 177.584 -0.152 0.000 1.723 10 A CA -0.523 51.388 52.037 -0.210 0.000 1.413 10 A CB -1.381 17.517 19.000 -0.171 0.000 1.112 10 A HN 0.667 nan 8.150 nan 0.000 0.606 11 W N 0.714 122.008 121.300 -0.010 0.000 2.338 11 W HA -0.244 4.424 4.660 0.012 0.000 0.304 11 W C 2.658 179.175 176.519 -0.003 0.000 1.212 11 W CA 2.022 59.385 57.345 0.030 0.000 1.264 11 W CB -0.313 29.183 29.460 0.060 0.000 1.142 11 W HN 0.696 nan 8.180 nan 0.000 0.512 12 T N -2.237 112.444 114.554 0.211 0.000 2.821 12 T HA -0.205 4.145 4.350 0.000 0.000 0.267 12 T C 1.597 176.320 174.700 0.038 0.000 1.046 12 T CA 1.434 63.602 62.100 0.113 0.000 1.139 12 T CB -0.551 68.364 68.868 0.079 0.000 0.871 12 T HN 0.244 nan 8.240 nan 0.000 0.454 13 Q N -0.130 119.662 119.800 -0.014 0.000 2.079 13 Q HA -0.027 4.314 4.340 0.000 0.000 0.200 13 Q C 2.661 178.576 176.000 -0.141 0.000 0.974 13 Q CA 1.606 57.367 55.803 -0.070 0.000 0.840 13 Q CB -0.407 28.278 28.738 -0.088 0.000 0.898 13 Q HN 0.608 nan 8.270 nan 0.000 0.430 14 C N 0.395 119.544 119.300 -0.253 0.000 2.440 14 C HA -0.123 4.337 4.460 0.000 0.000 0.278 14 C C 2.662 177.441 174.990 -0.352 0.000 1.295 14 C CA 0.626 59.297 59.018 -0.577 0.000 1.738 14 C CB -0.807 26.239 27.740 -1.157 0.000 1.987 14 C HN 0.576 nan 8.230 nan 0.000 0.492 15 Q N 0.568 120.353 119.800 -0.025 0.000 2.096 15 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 15 Q C 2.144 178.189 176.000 0.074 0.000 0.982 15 Q CA 1.806 57.696 55.803 0.146 0.000 0.850 15 Q CB -0.182 28.666 28.738 0.183 0.000 0.901 15 Q HN 0.711 nan 8.270 nan 0.000 0.422 16 Q N -0.145 119.667 119.800 0.021 0.000 2.123 16 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 16 Q C 2.239 178.242 176.000 0.005 0.000 0.966 16 Q CA 0.865 56.678 55.803 0.017 0.000 0.845 16 Q CB 0.108 28.849 28.738 0.004 0.000 0.907 16 Q HN 0.385 nan 8.270 nan 0.000 0.439 17 L N 0.487 121.688 121.223 -0.037 0.000 2.156 17 L HA -0.149 4.191 4.340 0.000 0.000 0.208 17 L C 2.522 179.400 176.870 0.012 0.000 1.095 17 L CA 1.190 56.012 54.840 -0.031 0.000 0.770 17 L CB -0.248 41.765 42.059 -0.076 0.000 0.914 17 L HN 0.299 nan 8.230 nan 0.000 0.439 18 S N -1.188 114.534 115.700 0.037 0.000 2.387 18 S HA -0.250 4.221 4.470 0.000 0.000 0.226 18 S C 1.830 176.507 174.600 0.129 0.000 1.026 18 S CA 0.959 59.243 58.200 0.140 0.000 0.972 18 S CB -0.299 63.106 63.200 0.342 0.000 0.814 18 S HN 0.344 nan 8.310 nan 0.000 0.477 19 Q N 2.097 121.963 119.800 0.110 0.000 2.061 19 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 19 Q C 2.156 178.204 176.000 0.079 0.000 0.984 19 Q CA 1.923 57.780 55.803 0.091 0.000 0.846 19 Q CB -0.419 28.364 28.738 0.075 0.000 0.902 19 Q HN 0.662 nan 8.270 nan 0.000 0.421 20 K N -0.392 120.045 120.400 0.062 0.000 2.103 20 K HA -0.149 4.171 4.320 0.000 0.000 0.207 20 K C 1.977 178.617 176.600 0.066 0.000 1.048 20 K CA 1.391 57.711 56.287 0.054 0.000 0.930 20 K CB -0.188 32.333 32.500 0.035 0.000 0.716 20 K HN 0.316 nan 8.250 nan 0.000 0.444 21 L N 0.281 121.547 121.223 0.071 0.000 2.141 21 L HA -0.230 4.111 4.340 0.000 0.000 0.209 21 L C 2.555 179.484 176.870 0.098 0.000 1.094 21 L CA 0.803 55.687 54.840 0.072 0.000 0.763 21 L CB -0.276 41.830 42.059 0.079 0.000 0.908 21 L HN 0.383 nan 8.230 nan 0.000 0.437 22 C N -0.844 118.535 119.300 0.132 0.000 2.453 22 C HA -0.147 4.314 4.460 0.000 0.000 0.277 22 C C 2.893 178.040 174.990 0.262 0.000 1.262 22 C CA 1.308 60.453 59.018 0.211 0.000 1.718 22 C CB -0.856 26.997 27.740 0.188 0.000 2.031 22 C HN 0.521 nan 8.230 nan 0.000 0.480 23 T N 1.812 116.466 114.554 0.167 0.000 2.652 23 T HA -0.159 4.191 4.350 0.000 0.000 0.267 23 T C 1.721 176.515 174.700 0.155 0.000 1.039 23 T CA 1.439 63.628 62.100 0.149 0.000 1.153 23 T CB -0.390 68.532 68.868 0.091 0.000 0.863 23 T HN 0.453 nan 8.240 nan 0.000 0.428 24 L N 0.719 122.009 121.223 0.110 0.000 2.017 24 L HA -0.079 4.261 4.340 0.000 0.000 0.208 24 L C 3.078 179.990 176.870 0.069 0.000 1.073 24 L CA 1.258 56.146 54.840 0.080 0.000 0.745 24 L CB -0.701 41.387 42.059 0.049 0.000 0.894 24 L HN 0.251 nan 8.230 nan 0.000 0.432 25 A N -0.797 122.051 122.820 0.047 0.000 1.933 25 A HA -0.225 4.096 4.320 0.000 0.000 0.218 25 A C 1.780 179.290 177.584 -0.125 0.000 1.175 25 A CA 1.460 53.454 52.037 -0.071 0.000 0.628 25 A CB -0.894 18.020 19.000 -0.144 0.000 0.814 25 A HN 0.579 nan 8.150 nan 0.000 0.444 26 W N -0.449 120.865 121.300 0.023 0.000 3.256 26 W HA 0.136 4.796 4.660 -0.000 0.000 0.269 26 W C 2.518 179.061 176.519 0.039 0.000 1.310 26 W CA 0.582 57.946 57.345 0.031 0.000 1.673 26 W CB 0.085 29.561 29.460 0.027 0.000 1.115 26 W HN 0.370 nan 8.180 nan 0.000 0.686 27 S N 0.691 116.515 115.700 0.206 0.000 2.461 27 S HA 0.089 4.560 4.470 0.000 0.000 0.228 27 S C 1.362 176.031 174.600 0.116 0.000 1.005 27 S CA 0.588 58.875 58.200 0.145 0.000 0.942 27 S CB -0.230 63.034 63.200 0.107 0.000 0.776 27 S HN 0.001 nan 8.310 nan 0.000 0.514 28 A N 1.846 124.720 122.820 0.090 0.000 2.922 28 A HA 0.568 4.888 4.320 0.000 0.000 0.298 28 A C 0.531 178.170 177.584 0.092 0.000 1.588 28 A CA 0.506 52.594 52.037 0.084 0.000 1.288 28 A CB -1.999 17.043 19.000 0.070 0.000 1.130 28 A HN 1.524 nan 8.150 nan 0.000 0.557 48 D N -0.347 120.038 120.400 -0.025 0.000 2.755 48 D HA 0.504 5.145 4.640 0.000 0.000 0.293 48 D C 0.103 176.210 176.300 -0.321 0.000 1.642 48 D CA 0.544 54.484 54.000 -0.100 0.000 0.825 48 D CB -0.315 40.451 40.800 -0.057 0.000 1.303 48 D HN 0.967 nan 8.370 nan 0.000 0.434 49 V N 2.588 122.259 119.914 -0.405 0.000 2.625 49 V HA 0.210 4.330 4.120 0.000 0.000 0.305 49 V C -1.610 173.866 176.094 -1.030 0.000 1.055 49 V CA -0.428 61.325 62.300 -0.910 0.000 1.209 49 V CB 0.706 32.211 31.823 -0.530 0.000 0.877 49 V HN 0.429 nan 8.190 nan 0.000 0.489 50 P HA 0.266 nan 4.420 nan 0.000 0.275 50 P C -0.808 176.114 177.300 -0.630 0.000 1.228 50 P CA -0.040 62.648 63.100 -0.686 0.000 0.786 50 P CB 0.671 32.052 31.700 -0.531 0.000 0.927 51 H N 1.791 120.852 119.070 -0.014 0.000 2.717 51 H HA 0.286 4.842 4.556 -0.000 0.000 0.366 51 H C 0.211 175.613 175.328 0.123 0.000 1.132 51 H CA -0.868 55.247 56.048 0.111 0.000 1.180 51 H CB 1.492 31.287 29.762 0.054 0.000 1.678 51 H HN 0.267 nan 8.280 nan 0.000 0.537 52 I N 3.382 124.120 120.570 0.281 0.000 2.705 52 I HA -0.054 4.116 4.170 0.000 0.000 0.291 52 I C 0.982 177.153 176.117 0.090 0.000 1.146 52 I CA 0.538 61.915 61.300 0.129 0.000 1.383 52 I CB -0.981 37.029 38.000 0.016 0.000 1.454 52 I HN 0.388 nan 8.210 nan 0.000 0.581 53 Q N 3.404 123.247 119.800 0.071 0.000 2.237 53 Q HA 0.175 4.515 4.340 0.000 0.000 0.219 53 Q C 1.102 177.107 176.000 0.007 0.000 0.999 53 Q CA -0.655 55.170 55.803 0.037 0.000 0.959 53 Q CB 1.330 30.087 28.738 0.031 0.000 1.173 53 Q HN 0.680 nan 8.270 nan 0.000 0.527 54 C N 0.488 119.784 119.300 -0.007 0.000 2.435 54 C HA -0.039 4.421 4.460 0.000 0.000 0.279 54 C C 2.261 177.234 174.990 -0.029 0.000 1.321 54 C CA 1.216 60.222 59.018 -0.019 0.000 1.752 54 C CB -1.170 26.556 27.740 -0.022 0.000 1.959 54 C HN 1.023 nan 8.230 nan 0.000 0.500 55 G N -0.561 108.219 108.800 -0.033 0.000 2.559 55 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 55 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 55 G C 1.107 175.964 174.900 -0.071 0.000 1.126 55 G CA 0.710 45.775 45.100 -0.057 0.000 0.778 55 G HN 0.521 nan 8.290 nan 0.000 0.543 56 D N 0.224 120.602 120.400 -0.035 0.000 2.363 56 D HA 0.126 4.766 4.640 0.000 0.000 0.220 56 D C 2.111 178.420 176.300 0.015 0.000 0.994 56 D CA 0.931 54.923 54.000 -0.013 0.000 0.890 56 D CB -0.047 40.762 40.800 0.016 0.000 0.906 56 D HN 0.360 nan 8.370 nan 0.000 0.530 57 G N 0.027 108.827 108.800 0.000 0.000 2.159 57 G HA2 -0.354 3.606 3.960 0.000 0.000 0.256 57 G HA3 -0.354 3.606 3.960 0.000 0.000 0.256 57 G C 1.291 176.228 174.900 0.063 0.000 0.977 57 G CA 0.361 45.490 45.100 0.049 0.000 0.652 57 G HN 0.431 nan 8.290 nan 0.000 0.531 58 c N 2.035 120.649 118.600 0.023 0.000 2.539 58 c HA 0.223 4.793 4.570 0.000 0.000 0.268 58 c C 1.542 175.615 174.090 -0.029 0.000 1.395 58 c CA -0.180 56.145 56.329 -0.006 0.000 1.757 58 c CB -1.020 41.460 42.510 -0.050 0.000 1.851 58 c HN 0.743 nan 8.230 nan 0.000 0.545 59 D N 1.901 122.283 120.400 -0.029 0.000 2.378 59 D HA 0.006 4.647 4.640 0.000 0.000 0.238 59 D C -1.869 174.391 176.300 -0.065 0.000 1.180 59 D CA -0.826 53.139 54.000 -0.057 0.000 0.895 59 D CB 0.351 41.123 40.800 -0.046 0.000 1.192 59 D HN 0.021 nan 8.370 nan 0.000 0.438 60 P HA -0.212 nan 4.420 nan 0.000 0.216 60 P C 1.574 178.872 177.300 -0.003 0.000 1.157 60 P CA 1.675 64.643 63.100 -0.220 0.000 0.880 60 P CB 0.125 31.601 31.700 -0.374 0.000 0.791 61 Q N -1.174 118.621 119.800 -0.008 0.000 2.084 61 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 61 Q C 2.434 178.461 176.000 0.046 0.000 0.978 61 Q CA 1.900 57.718 55.803 0.026 0.000 0.844 61 Q CB -1.392 27.351 28.738 0.008 0.000 0.898 61 Q HN 0.304 nan 8.270 nan 0.000 0.426 62 G N 0.896 109.720 108.800 0.039 0.000 2.470 62 G HA2 -0.175 3.786 3.960 0.000 0.000 0.220 62 G HA3 -0.175 3.786 3.960 0.000 0.000 0.220 62 G C 1.511 176.477 174.900 0.110 0.000 1.121 62 G CA 0.314 45.453 45.100 0.065 0.000 0.766 62 G HN 0.192 nan 8.290 nan 0.000 0.553 63 L N -0.522 120.766 121.223 0.108 0.000 2.095 63 L HA 0.034 4.374 4.340 0.000 0.000 0.204 63 L C 3.167 180.108 176.870 0.118 0.000 1.080 63 L CA 0.438 55.361 54.840 0.139 0.000 0.759 63 L CB -0.271 41.881 42.059 0.154 0.000 0.914 63 L HN 0.061 nan 8.230 nan 0.000 0.439 64 R N 0.474 121.025 120.500 0.084 0.000 2.082 64 R HA -0.171 4.169 4.340 0.000 0.000 0.234 64 R C 1.845 178.193 176.300 0.079 0.000 1.136 64 R CA 1.763 57.896 56.100 0.056 0.000 0.935 64 R CB -1.041 29.283 30.300 0.040 0.000 0.842 64 R HN 0.387 nan 8.270 nan 0.000 0.430 65 D N 0.297 120.751 120.400 0.090 0.000 2.103 65 D HA -0.125 4.515 4.640 0.000 0.000 0.190 65 D C 0.518 176.900 176.300 0.137 0.000 0.997 65 D CA 1.303 55.366 54.000 0.105 0.000 0.833 65 D CB -0.174 40.691 40.800 0.109 0.000 0.961 65 D HN 0.087 nan 8.370 nan 0.000 0.447 66 N N -1.505 117.307 118.700 0.185 0.000 2.616 66 N HA 0.038 4.778 4.740 0.000 0.000 0.281 66 N C -0.167 175.471 175.510 0.215 0.000 1.145 66 N CA -0.045 53.115 53.050 0.184 0.000 0.919 66 N CB 1.484 40.110 38.487 0.232 0.000 1.509 66 N HN -0.135 nan 8.380 nan 0.000 0.537 67 S N 2.025 117.830 115.700 0.175 0.000 2.524 67 S HA 0.012 4.483 4.470 0.000 0.000 0.216 67 S C 1.316 176.007 174.600 0.153 0.000 0.987 67 S CA 0.179 58.517 58.200 0.230 0.000 0.909 67 S CB 0.171 63.608 63.200 0.395 0.000 0.781 67 S HN 0.587 nan 8.310 nan 0.000 0.521 68 Q N 0.225 120.036 119.800 0.020 0.000 2.084 68 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 68 Q C 1.429 177.397 176.000 -0.054 0.000 0.978 68 Q CA 1.550 57.338 55.803 -0.026 0.000 0.844 68 Q CB -0.351 28.304 28.738 -0.138 0.000 0.898 68 Q HN 0.618 nan 8.270 nan 0.000 0.426 69 F N 0.157 120.140 119.950 0.055 0.000 2.025 69 F HA -0.348 4.177 4.527 -0.003 0.000 0.297 69 F C 2.802 178.593 175.800 -0.015 0.000 1.132 69 F CA 1.314 59.313 58.000 -0.001 0.000 1.191 69 F CB -1.466 37.541 39.000 0.012 0.000 0.963 69 F HN 0.242 nan 8.300 nan 0.000 0.481 70 c N 0.479 119.220 118.600 0.235 0.000 2.393 70 c HA -0.199 4.371 4.570 0.000 0.000 0.276 70 c C 2.809 176.951 174.090 0.086 0.000 1.215 70 c CA 0.965 57.368 56.329 0.123 0.000 1.743 70 c CB -1.368 41.205 42.510 0.106 0.000 2.044 70 c HN 0.417 nan 8.230 nan 0.000 0.464 71 L N 0.916 122.210 121.223 0.119 0.000 2.083 71 L HA -0.135 4.205 4.340 0.000 0.000 0.209 71 L C 2.645 179.621 176.870 0.176 0.000 1.083 71 L CA 2.209 57.160 54.840 0.185 0.000 0.752 71 L CB -1.119 41.078 42.059 0.231 0.000 0.899 71 L HN 0.572 nan 8.230 nan 0.000 0.433 72 Q N -0.703 119.042 119.800 -0.090 0.000 2.079 72 Q HA -0.255 4.085 4.340 0.000 0.000 0.200 72 Q C 2.348 178.217 176.000 -0.217 0.000 0.974 72 Q CA 1.427 56.851 55.803 -0.632 0.000 0.840 72 Q CB -0.016 28.164 28.738 -0.929 0.000 0.898 72 Q HN 0.222 nan 8.270 nan 0.000 0.430 73 R N 0.451 120.922 120.500 -0.049 0.000 2.096 73 R HA -0.058 4.282 4.340 0.000 0.000 0.235 73 R C 1.901 178.307 176.300 0.177 0.000 1.127 73 R CA 1.570 57.701 56.100 0.052 0.000 0.968 73 R CB -0.465 29.871 30.300 0.060 0.000 0.861 73 R HN 0.441 nan 8.270 nan 0.000 0.440 74 I N -0.126 120.563 120.570 0.197 0.000 2.202 74 I HA -0.296 3.875 4.170 0.000 0.000 0.242 74 I C 2.482 178.857 176.117 0.430 0.000 1.091 74 I CA 1.569 63.064 61.300 0.325 0.000 1.368 74 I CB -0.597 37.510 38.000 0.177 0.000 1.058 74 I HN 0.388 nan 8.210 nan 0.000 0.410 75 H N 1.339 120.570 119.070 0.267 0.000 2.289 75 H HA -0.279 4.277 4.556 -0.000 0.000 0.296 75 H C 2.183 177.625 175.328 0.190 0.000 1.091 75 H CA 2.391 58.599 56.048 0.266 0.000 1.274 75 H CB -0.147 29.834 29.762 0.365 0.000 1.364 75 H HN 0.406 nan 8.280 nan 0.000 0.490 76 Q N -0.065 119.842 119.800 0.178 0.000 2.077 76 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 76 Q C 2.501 178.506 176.000 0.008 0.000 0.989 76 Q CA 1.914 57.761 55.803 0.072 0.000 0.853 76 Q CB -0.417 28.352 28.738 0.051 0.000 0.907 76 Q HN 0.601 nan 8.270 nan 0.000 0.418 77 G N 0.562 109.389 108.800 0.045 0.000 2.402 77 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 77 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 77 G C 1.375 176.169 174.900 -0.177 0.000 1.162 77 G CA 0.726 45.691 45.100 -0.226 0.000 0.777 77 G HN 0.316 nan 8.290 nan 0.000 0.539 78 L N 0.738 121.995 121.223 0.056 0.000 2.042 78 L HA -0.077 4.263 4.340 0.000 0.000 0.210 78 L C 2.849 179.706 176.870 -0.022 0.000 1.076 78 L CA 1.363 56.251 54.840 0.080 0.000 0.749 78 L CB -0.455 41.684 42.059 0.132 0.000 0.893 78 L HN 0.453 nan 8.230 nan 0.000 0.432 79 I N -4.174 116.331 120.570 -0.108 0.000 2.500 79 I HA -0.200 3.970 4.170 0.000 0.000 0.252 79 I C 2.522 178.598 176.117 -0.068 0.000 1.142 79 I CA 0.989 62.220 61.300 -0.115 0.000 1.451 79 I CB -0.567 37.338 38.000 -0.158 0.000 1.093 79 I HN 0.018 nan 8.210 nan 0.000 0.430 80 F N 1.682 121.509 119.950 -0.206 0.000 2.095 80 F HA -0.243 4.284 4.527 0.001 0.000 0.298 80 F C 2.210 177.821 175.800 -0.314 0.000 1.104 80 F CA 1.742 59.572 58.000 -0.284 0.000 1.232 80 F CB -0.441 38.310 39.000 -0.415 0.000 0.987 80 F HN -0.052 nan 8.300 nan 0.000 0.475 81 Y N 0.775 121.020 120.300 -0.091 0.000 2.200 81 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 81 Y C 2.508 178.278 175.900 -0.216 0.000 1.137 81 Y CA 1.600 59.590 58.100 -0.183 0.000 1.163 81 Y CB -0.952 37.428 38.460 -0.132 0.000 0.988 81 Y HN 0.318 nan 8.280 nan 0.000 0.518 82 E N 0.870 121.042 120.200 -0.046 0.000 2.110 82 E HA -0.226 4.124 4.350 0.000 0.000 0.193 82 E C 1.902 178.473 176.600 -0.048 0.000 0.988 82 E CA 1.673 58.009 56.400 -0.107 0.000 0.804 82 E CB -0.226 29.333 29.700 -0.234 0.000 0.745 82 E HN 0.170 nan 8.360 nan 0.000 0.458 83 K N 0.270 120.594 120.400 -0.126 0.000 2.097 83 K HA 0.011 4.331 4.320 0.000 0.000 0.206 83 K C 2.047 178.559 176.600 -0.147 0.000 1.049 83 K CA 1.401 57.612 56.287 -0.127 0.000 0.933 83 K CB -0.298 32.089 32.500 -0.189 0.000 0.717 83 K HN 0.268 nan 8.250 nan 0.000 0.442 84 L N -0.150 120.918 121.223 -0.257 0.000 2.056 84 L HA -0.172 4.169 4.340 0.000 0.000 0.207 84 L C 1.994 178.850 176.870 -0.023 0.000 1.078 84 L CA 0.744 55.486 54.840 -0.163 0.000 0.749 84 L CB -0.359 41.562 42.059 -0.230 0.000 0.901 84 L HN 0.166 nan 8.230 nan 0.000 0.433 85 L N -0.286 120.833 121.223 -0.173 0.000 2.217 85 L HA -0.047 4.293 4.340 0.000 0.000 0.211 85 L C 2.432 179.175 176.870 -0.211 0.000 1.107 85 L CA 1.584 56.149 54.840 -0.458 0.000 0.783 85 L CB -1.062 40.768 42.059 -0.383 0.000 0.919 85 L HN 0.158 nan 8.230 nan 0.000 0.442 86 G N -1.782 106.983 108.800 -0.058 0.000 2.650 86 G HA2 -0.063 3.898 3.960 0.000 0.000 0.214 86 G HA3 -0.063 3.898 3.960 0.000 0.000 0.214 86 G C 0.912 175.788 174.900 -0.040 0.000 1.136 86 G CA 0.656 45.673 45.100 -0.139 0.000 0.789 86 G HN 0.436 nan 8.290 nan 0.000 0.536 87 S N -0.350 115.365 115.700 0.026 0.000 2.686 87 S HA 0.184 4.655 4.470 0.000 0.000 0.270 87 S C 1.202 175.841 174.600 0.064 0.000 1.194 87 S CA 0.459 58.680 58.200 0.035 0.000 0.990 87 S CB 1.486 64.698 63.200 0.020 0.000 1.029 87 S HN 0.060 nan 8.310 nan 0.000 0.560 88 D N 0.520 120.931 120.400 0.018 0.000 2.158 88 D HA -0.178 4.462 4.640 0.000 0.000 0.197 88 D C 1.580 177.877 176.300 -0.005 0.000 0.995 88 D CA 2.035 56.025 54.000 -0.016 0.000 0.846 88 D CB -0.587 40.177 40.800 -0.060 0.000 0.941 88 D HN 0.631 nan 8.370 nan 0.000 0.456 89 I N -1.012 119.572 120.570 0.022 0.000 2.236 89 I HA -0.277 3.894 4.170 0.000 0.000 0.249 89 I C 1.615 177.613 176.117 -0.198 0.000 1.102 89 I CA 1.055 62.315 61.300 -0.067 0.000 1.365 89 I CB -0.379 37.575 38.000 -0.077 0.000 1.051 89 I HN 0.025 nan 8.210 nan 0.000 0.420 90 F N -0.141 119.802 119.950 -0.012 0.000 2.731 90 F HA 0.036 4.564 4.527 0.001 0.000 0.298 90 F C 1.895 177.674 175.800 -0.034 0.000 1.106 90 F CA 0.528 58.518 58.000 -0.017 0.000 1.329 90 F CB 0.101 39.084 39.000 -0.027 0.000 1.100 90 F HN 0.001 nan 8.300 nan 0.000 0.592 91 T N -2.922 111.688 114.554 0.094 0.000 3.293 91 T HA 0.551 4.901 4.350 0.000 0.000 0.276 91 T C 0.917 175.610 174.700 -0.011 0.000 1.003 91 T CA 0.166 62.282 62.100 0.028 0.000 0.916 91 T CB 0.125 68.992 68.868 -0.001 0.000 1.134 91 T HN 0.167 nan 8.240 nan 0.000 0.530 92 G N 0.863 109.650 108.800 -0.022 0.000 2.449 92 G HA2 0.576 4.537 3.960 0.000 0.000 0.192 92 G HA3 0.576 4.537 3.960 0.000 0.000 0.192 92 G C 0.437 175.318 174.900 -0.032 0.000 1.776 92 G CA 0.189 45.258 45.100 -0.051 0.000 0.699 92 G HN 0.684 nan 8.290 nan 0.000 0.745 93 E N 1.486 121.675 120.200 -0.018 0.000 2.470 93 E HA 0.455 4.805 4.350 0.000 0.000 0.258 93 E C -1.369 175.232 176.600 0.002 0.000 1.295 93 E CA -0.569 55.836 56.400 0.008 0.000 1.032 93 E CB -1.699 28.025 29.700 0.040 0.000 0.980 93 E HN 0.390 nan 8.360 nan 0.000 0.500 101 P HA 0.154 nan 4.420 nan 0.000 0.241 101 P C 1.331 178.650 177.300 0.031 0.000 1.191 101 P CA 0.262 63.389 63.100 0.045 0.000 0.771 101 P CB 0.034 31.765 31.700 0.052 0.000 0.929 102 V N 0.953 120.888 119.914 0.035 0.000 2.407 102 V HA -0.157 3.963 4.120 0.000 0.000 0.248 102 V C 2.752 178.836 176.094 -0.016 0.000 1.055 102 V CA 2.318 64.614 62.300 -0.008 0.000 1.049 102 V CB -1.515 30.328 31.823 0.033 0.000 0.662 102 V HN 0.230 nan 8.190 nan 0.000 0.455 103 G N -0.861 107.943 108.800 0.006 0.000 2.421 103 G HA2 -0.346 3.614 3.960 0.000 0.000 0.216 103 G HA3 -0.346 3.614 3.960 0.000 0.000 0.216 103 G C 1.535 176.463 174.900 0.047 0.000 1.171 103 G CA 1.080 46.188 45.100 0.012 0.000 0.775 103 G HN 0.502 nan 8.290 nan 0.000 0.543 104 Q N -0.102 119.719 119.800 0.035 0.000 2.230 104 Q HA 0.193 4.533 4.340 0.000 0.000 0.202 104 Q C 2.345 178.362 176.000 0.029 0.000 0.963 104 Q CA 0.682 56.506 55.803 0.034 0.000 0.866 104 Q CB -0.386 28.369 28.738 0.029 0.000 0.931 104 Q HN 0.483 nan 8.270 nan 0.000 0.452 105 L N -0.330 120.906 121.223 0.022 0.000 2.027 105 L HA -0.202 4.138 4.340 0.000 0.000 0.206 105 L C 2.568 179.439 176.870 0.003 0.000 1.074 105 L CA 1.672 56.513 54.840 0.001 0.000 0.745 105 L CB -0.540 41.501 42.059 -0.030 0.000 0.898 105 L HN 0.508 nan 8.230 nan 0.000 0.433 106 H N -0.060 118.954 119.070 -0.093 0.000 2.289 106 H HA -0.230 4.327 4.556 0.001 0.000 0.296 106 H C 1.982 177.278 175.328 -0.053 0.000 1.091 106 H CA 1.917 57.909 56.048 -0.094 0.000 1.274 106 H CB 0.252 29.949 29.762 -0.109 0.000 1.364 106 H HN 0.429 nan 8.280 nan 0.000 0.490 107 A N 0.015 122.848 122.820 0.020 0.000 1.933 107 A HA -0.118 4.203 4.320 0.000 0.000 0.218 107 A C 2.729 180.280 177.584 -0.054 0.000 1.175 107 A CA 1.707 53.731 52.037 -0.023 0.000 0.628 107 A CB -0.548 18.474 19.000 0.038 0.000 0.814 107 A HN 0.481 nan 8.150 nan 0.000 0.444 108 S N -0.445 115.235 115.700 -0.033 0.000 2.436 108 S HA 0.059 4.530 4.470 0.000 0.000 0.228 108 S C 1.739 176.319 174.600 -0.033 0.000 1.014 108 S CA 0.795 58.980 58.200 -0.025 0.000 0.950 108 S CB -0.319 62.879 63.200 -0.003 0.000 0.784 108 S HN 0.503 nan 8.310 nan 0.000 0.504 109 L N 1.067 122.256 121.223 -0.056 0.000 2.046 109 L HA -0.081 4.259 4.340 0.000 0.000 0.208 109 L C 2.315 179.142 176.870 -0.072 0.000 1.077 109 L CA 1.104 55.915 54.840 -0.048 0.000 0.747 109 L CB -0.433 41.581 42.059 -0.076 0.000 0.896 109 L HN 0.301 nan 8.230 nan 0.000 0.432 110 L N -0.586 120.553 121.223 -0.140 0.000 2.046 110 L HA -0.155 4.185 4.340 0.000 0.000 0.208 110 L C 2.568 179.403 176.870 -0.059 0.000 1.077 110 L CA 1.514 56.282 54.840 -0.120 0.000 0.747 110 L CB -0.891 41.066 42.059 -0.170 0.000 0.896 110 L HN 0.348 nan 8.230 nan 0.000 0.432 111 G N -0.253 108.514 108.800 -0.054 0.000 2.440 111 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 111 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 111 G C 1.600 176.473 174.900 -0.044 0.000 1.154 111 G CA 0.655 45.729 45.100 -0.043 0.000 0.767 111 G HN 0.290 nan 8.290 nan 0.000 0.552 112 L N 1.208 122.409 121.223 -0.037 0.000 2.027 112 L HA -0.105 4.236 4.340 0.000 0.000 0.206 112 L C 3.365 180.244 176.870 0.015 0.000 1.074 112 L CA 1.950 56.763 54.840 -0.044 0.000 0.745 112 L CB -0.417 41.636 42.059 -0.010 0.000 0.898 112 L HN 0.479 nan 8.230 nan 0.000 0.433 113 S N -0.948 114.783 115.700 0.052 0.000 2.383 113 S HA -0.288 4.182 4.470 0.000 0.000 0.229 113 S C 1.749 176.464 174.600 0.192 0.000 1.030 113 S CA 1.289 59.568 58.200 0.132 0.000 1.002 113 S CB -0.494 62.683 63.200 -0.039 0.000 0.829 113 S HN 0.527 nan 8.310 nan 0.000 0.467 114 Q N 0.843 120.684 119.800 0.069 0.000 2.135 114 Q HA 0.054 4.394 4.340 0.000 0.000 0.204 114 Q C 2.273 178.256 176.000 -0.028 0.000 0.981 114 Q CA 1.536 57.355 55.803 0.027 0.000 0.856 114 Q CB -0.489 28.243 28.738 -0.009 0.000 0.902 114 Q HN 0.557 nan 8.270 nan 0.000 0.425 115 L N 0.114 121.307 121.223 -0.050 0.000 2.201 115 L HA -0.158 4.182 4.340 0.000 0.000 0.212 115 L C 2.000 178.789 176.870 -0.136 0.000 1.105 115 L CA 0.738 55.509 54.840 -0.115 0.000 0.775 115 L CB -0.148 41.815 42.059 -0.161 0.000 0.913 115 L HN 0.280 nan 8.230 nan 0.000 0.440 116 L N -1.064 120.138 121.223 -0.035 0.000 2.341 116 L HA -0.053 4.288 4.340 0.000 0.000 0.214 116 L C 0.832 177.531 176.870 -0.286 0.000 1.115 116 L CA 0.180 55.015 54.840 -0.008 0.000 0.820 116 L CB -0.124 42.127 42.059 0.320 0.000 0.944 116 L HN 0.237 nan 8.230 nan 0.000 0.452 117 Q N 1.915 121.543 119.800 -0.286 0.000 2.348 117 Q HA 0.161 4.501 4.340 0.000 0.000 0.251 117 Q C -2.083 173.548 176.000 -0.616 0.000 1.113 117 Q CA -1.725 53.748 55.803 -0.549 0.000 0.902 117 Q CB 0.411 29.007 28.738 -0.237 0.000 1.333 117 Q HN 0.078 nan 8.270 nan 0.000 0.457 118 P HA -0.013 nan 4.420 nan 0.000 0.277 118 P C -0.670 176.341 177.300 -0.481 0.000 1.240 118 P CA -0.515 62.159 63.100 -0.709 0.000 0.798 118 P CB 0.654 31.740 31.700 -1.023 0.000 0.979 119 E N 0.705 120.724 120.200 -0.302 0.000 2.376 119 E HA 0.267 4.617 4.350 0.000 0.000 0.266 119 E C 0.830 177.364 176.600 -0.110 0.000 1.009 119 E CA 0.543 56.825 56.400 -0.198 0.000 0.902 119 E CB -0.544 29.075 29.700 -0.135 0.000 0.972 119 E HN 0.768 nan 8.360 nan 0.000 0.439 120 G N 4.296 112.965 108.800 -0.219 0.000 2.194 120 G HA2 -0.283 3.678 3.960 0.000 0.000 0.236 120 G HA3 -0.283 3.678 3.960 0.000 0.000 0.236 120 G C 0.578 175.242 174.900 -0.393 0.000 0.987 120 G CA 0.464 45.436 45.100 -0.214 0.000 0.635 120 G HN 0.732 nan 8.290 nan 0.000 0.520 121 H N -0.195 118.531 119.070 -0.574 0.000 2.582 121 H HA 0.263 4.819 4.556 0.001 0.000 0.269 121 H C 1.362 176.591 175.328 -0.166 0.000 0.962 121 H CA 0.653 56.483 56.048 -0.364 0.000 1.230 121 H CB 0.091 29.541 29.762 -0.520 0.000 1.445 121 H HN 0.626 nan 8.280 nan 0.000 0.528 122 H N -1.439 117.653 119.070 0.037 0.000 2.692 122 H HA -0.207 4.350 4.556 0.001 0.000 0.316 122 H C 0.099 175.580 175.328 0.254 0.000 1.176 122 H CA 0.685 56.794 56.048 0.102 0.000 1.142 122 H CB -1.760 28.047 29.762 0.073 0.000 1.475 122 H HN 0.498 nan 8.280 nan 0.000 0.423 123 W N 1.221 122.514 121.300 -0.011 0.000 2.468 123 W HA -0.033 4.626 4.660 -0.002 0.000 0.262 123 W C 1.217 177.805 176.519 0.116 0.000 1.241 123 W CA 0.677 57.976 57.345 -0.076 0.000 1.232 123 W CB -0.006 29.153 29.460 -0.501 0.000 1.124 123 W HN 0.375 nan 8.180 nan 0.000 0.597 124 E N -0.468 119.967 120.200 0.392 0.000 2.404 124 E HA 0.198 4.549 4.350 0.000 0.000 0.261 124 E C 0.415 177.150 176.600 0.224 0.000 1.074 124 E CA 0.461 57.059 56.400 0.330 0.000 0.917 124 E CB 0.713 30.560 29.700 0.244 0.000 0.965 124 E HN -0.302 nan 8.360 nan 0.000 0.433 138 Q N 0.947 120.577 119.800 -0.284 0.000 2.403 138 Q HA 0.112 4.452 4.340 0.000 0.000 0.203 138 Q C 1.621 177.599 176.000 -0.038 0.000 0.932 138 Q CA 0.370 56.037 55.803 -0.227 0.000 0.945 138 Q CB 0.180 28.700 28.738 -0.364 0.000 1.045 138 Q HN 0.134 nan 8.270 nan 0.000 0.511 139 R N 0.366 120.913 120.500 0.079 0.000 2.083 139 R HA -0.142 4.199 4.340 0.000 0.000 0.237 139 R C 1.600 177.867 176.300 -0.056 0.000 1.137 139 R CA 1.145 57.262 56.100 0.029 0.000 0.951 139 R CB -0.377 29.948 30.300 0.041 0.000 0.851 139 R HN 0.186 nan 8.270 nan 0.000 0.434 140 L N 0.575 121.779 121.223 -0.032 0.000 2.261 140 L HA -0.169 4.171 4.340 0.000 0.000 0.216 140 L C 2.096 178.967 176.870 0.002 0.000 1.114 140 L CA 1.195 56.016 54.840 -0.030 0.000 0.777 140 L CB -0.400 41.645 42.059 -0.024 0.000 0.910 140 L HN 0.160 nan 8.230 nan 0.000 0.440 141 L N -1.687 119.536 121.223 -0.000 0.000 2.102 141 L HA -0.074 4.266 4.340 0.000 0.000 0.202 141 L C 2.233 179.154 176.870 0.085 0.000 1.076 141 L CA 1.381 56.247 54.840 0.044 0.000 0.761 141 L CB -0.318 41.743 42.059 0.004 0.000 0.921 141 L HN 0.100 nan 8.230 nan 0.000 0.444 142 L N -0.656 120.582 121.223 0.025 0.000 2.042 142 L HA -0.249 4.091 4.340 0.000 0.000 0.210 142 L C 2.683 179.554 176.870 0.001 0.000 1.076 142 L CA 1.533 56.385 54.840 0.020 0.000 0.749 142 L CB -0.420 41.636 42.059 -0.005 0.000 0.893 142 L HN 0.189 nan 8.230 nan 0.000 0.432 143 R N -1.419 119.018 120.500 -0.106 0.000 2.115 143 R HA -0.158 4.182 4.340 0.000 0.000 0.230 143 R C 2.141 178.496 176.300 0.092 0.000 1.111 143 R CA 1.294 57.286 56.100 -0.180 0.000 0.976 143 R CB -0.346 29.695 30.300 -0.430 0.000 0.870 143 R HN 0.213 nan 8.270 nan 0.000 0.445 144 F N 1.890 121.827 119.950 -0.021 0.000 2.128 144 F HA -0.134 4.393 4.527 0.001 0.000 0.295 144 F C 1.720 177.536 175.800 0.026 0.000 1.100 144 F CA 1.414 59.417 58.000 0.006 0.000 1.260 144 F CB 0.099 39.095 39.000 -0.006 0.000 1.009 144 F HN -0.243 nan 8.300 nan 0.000 0.476 145 K N 0.735 121.156 120.400 0.035 0.000 2.057 145 K HA -0.133 4.188 4.320 0.000 0.000 0.207 145 K C 2.213 178.811 176.600 -0.002 0.000 1.049 145 K CA 1.860 58.130 56.287 -0.028 0.000 0.931 145 K CB -0.966 31.581 32.500 0.078 0.000 0.714 145 K HN 0.392 nan 8.250 nan 0.000 0.440 146 I N 0.987 121.616 120.570 0.098 0.000 2.202 146 I HA -0.241 3.930 4.170 0.000 0.000 0.242 146 I C 2.343 178.543 176.117 0.139 0.000 1.091 146 I CA 0.925 62.357 61.300 0.221 0.000 1.368 146 I CB -0.309 37.910 38.000 0.365 0.000 1.058 146 I HN -0.017 nan 8.210 nan 0.000 0.410 147 L N 0.046 121.307 121.223 0.062 0.000 2.046 147 L HA -0.209 4.131 4.340 0.000 0.000 0.208 147 L C 2.772 179.477 176.870 -0.275 0.000 1.077 147 L CA 1.357 56.145 54.840 -0.087 0.000 0.747 147 L CB -0.587 41.449 42.059 -0.037 0.000 0.896 147 L HN 0.162 nan 8.230 nan 0.000 0.432 148 R N -0.664 119.615 120.500 -0.368 0.000 2.091 148 R HA -0.187 4.153 4.340 0.000 0.000 0.238 148 R C 2.658 178.820 176.300 -0.229 0.000 1.136 148 R CA 1.795 57.641 56.100 -0.423 0.000 0.959 148 R CB -0.346 29.645 30.300 -0.515 0.000 0.856 148 R HN 0.232 nan 8.270 nan 0.000 0.437 149 S N 0.450 116.096 115.700 -0.091 0.000 2.383 149 S HA -0.098 4.372 4.470 0.000 0.000 0.227 149 S C 1.844 176.448 174.600 0.007 0.000 1.026 149 S CA 0.780 59.019 58.200 0.065 0.000 0.981 149 S CB -0.119 63.213 63.200 0.219 0.000 0.818 149 S HN 0.237 nan 8.310 nan 0.000 0.472 150 L N 1.903 123.005 121.223 -0.201 0.000 2.046 150 L HA -0.039 4.301 4.340 0.000 0.000 0.208 150 L C 2.336 179.069 176.870 -0.228 0.000 1.077 150 L CA 1.881 56.416 54.840 -0.508 0.000 0.747 150 L CB -0.978 40.723 42.059 -0.596 0.000 0.896 150 L HN 0.365 nan 8.230 nan 0.000 0.432 151 Q N -0.481 119.168 119.800 -0.252 0.000 2.077 151 Q HA -0.249 4.092 4.340 0.000 0.000 0.206 151 Q C 2.289 178.307 176.000 0.030 0.000 0.989 151 Q CA 2.048 57.719 55.803 -0.220 0.000 0.853 151 Q CB -0.511 27.834 28.738 -0.656 0.000 0.907 151 Q HN 0.703 nan 8.270 nan 0.000 0.418 152 A N 0.565 123.410 122.820 0.042 0.000 1.883 152 A HA -0.224 4.096 4.320 0.000 0.000 0.217 152 A C 1.917 179.586 177.584 0.143 0.000 1.186 152 A CA 1.543 53.650 52.037 0.117 0.000 0.624 152 A CB -0.896 18.177 19.000 0.122 0.000 0.822 152 A HN 0.487 nan 8.150 nan 0.000 0.444 153 F N -0.125 119.833 119.950 0.015 0.000 2.113 153 F HA -0.086 4.443 4.527 0.003 0.000 0.297 153 F C 2.257 178.072 175.800 0.025 0.000 1.103 153 F CA 1.850 59.872 58.000 0.036 0.000 1.248 153 F CB -0.263 38.757 39.000 0.034 0.000 0.999 153 F HN 0.062 nan 8.300 nan 0.000 0.475 154 V N 0.522 120.514 119.914 0.130 0.000 2.626 154 V HA -0.168 3.952 4.120 0.000 0.000 0.252 154 V C 2.368 178.473 176.094 0.018 0.000 1.067 154 V CA 1.730 64.067 62.300 0.062 0.000 1.081 154 V CB -0.830 31.066 31.823 0.122 0.000 0.686 154 V HN 0.482 nan 8.190 nan 0.000 0.468 155 A N -0.524 122.325 122.820 0.048 0.000 1.898 155 A HA -0.116 4.204 4.320 0.000 0.000 0.216 155 A C 2.319 179.894 177.584 -0.016 0.000 1.181 155 A CA 2.023 54.095 52.037 0.058 0.000 0.620 155 A CB -0.706 18.360 19.000 0.110 0.000 0.819 155 A HN 0.415 nan 8.150 nan 0.000 0.442 156 V N 0.087 119.951 119.914 -0.082 0.000 2.255 156 V HA -0.286 3.835 4.120 0.000 0.000 0.247 156 V C 3.084 179.052 176.094 -0.211 0.000 1.051 156 V CA 2.046 64.260 62.300 -0.145 0.000 1.018 156 V CB -1.437 30.285 31.823 -0.169 0.000 0.641 156 V HN 0.619 nan 8.190 nan 0.000 0.445 157 A N 0.178 122.810 122.820 -0.314 0.000 1.892 157 A HA -0.242 4.078 4.320 0.000 0.000 0.218 157 A C 2.456 179.991 177.584 -0.082 0.000 1.188 157 A CA 2.647 54.506 52.037 -0.297 0.000 0.631 157 A CB -1.018 17.876 19.000 -0.177 0.000 0.822 157 A HN 0.637 nan 8.150 nan 0.000 0.447 158 A N -0.548 122.311 122.820 0.064 0.000 1.908 158 A HA -0.213 4.107 4.320 0.000 0.000 0.218 158 A C 2.266 179.915 177.584 0.108 0.000 1.181 158 A CA 1.741 53.872 52.037 0.157 0.000 0.627 158 A CB -0.499 18.573 19.000 0.120 0.000 0.818 158 A HN 0.582 nan 8.150 nan 0.000 0.445 159 R N -0.836 119.677 120.500 0.022 0.000 2.073 159 R HA -0.078 4.262 4.340 0.000 0.000 0.234 159 R C 2.119 178.424 176.300 0.008 0.000 1.134 159 R CA 1.437 57.541 56.100 0.007 0.000 0.952 159 R CB -0.693 29.584 30.300 -0.039 0.000 0.850 159 R HN 0.388 nan 8.270 nan 0.000 0.433 160 V N 0.877 120.739 119.914 -0.087 0.000 2.231 160 V HA -0.292 3.828 4.120 0.000 0.000 0.248 160 V C 2.081 178.198 176.094 0.038 0.000 1.054 160 V CA 2.041 64.272 62.300 -0.116 0.000 1.015 160 V CB -0.568 31.033 31.823 -0.369 0.000 0.638 160 V HN 0.169 nan 8.190 nan 0.000 0.444 161 F N 0.624 120.722 119.950 0.247 0.000 2.216 161 F HA -0.043 4.484 4.527 0.001 0.000 0.300 161 F C 2.340 178.271 175.800 0.217 0.000 1.085 161 F CA 1.058 59.266 58.000 0.346 0.000 1.326 161 F CB -1.205 37.951 39.000 0.261 0.000 1.027 161 F HN 0.102 nan 8.300 nan 0.000 0.497 162 A N -0.787 122.197 122.820 0.274 0.000 1.897 162 A HA -0.208 4.112 4.320 0.000 0.000 0.215 162 A C 2.019 179.654 177.584 0.086 0.000 1.181 162 A CA 1.762 53.895 52.037 0.160 0.000 0.620 162 A CB -1.109 17.964 19.000 0.122 0.000 0.821 162 A HN 0.437 nan 8.150 nan 0.000 0.443 163 H N -0.228 118.823 119.070 -0.031 0.000 2.321 163 H HA -0.027 4.523 4.556 -0.010 0.000 0.300 163 H C 2.173 177.350 175.328 -0.251 0.000 1.087 163 H CA 1.931 57.913 56.048 -0.111 0.000 1.319 163 H CB -0.553 29.150 29.762 -0.098 0.000 1.379 163 H HN 0.341 nan 8.280 nan 0.000 0.501 164 G N -0.069 108.479 108.800 -0.419 0.000 2.433 164 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 164 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 164 G C 1.946 176.248 174.900 -0.997 0.000 1.186 164 G CA 1.089 45.484 45.100 -1.175 0.000 0.779 164 G HN 0.608 nan 8.290 nan 0.000 0.543 165 A N 0.769 123.356 122.820 -0.389 0.000 1.986 165 A HA 0.214 4.534 4.320 0.000 0.000 0.220 165 A C 2.634 180.111 177.584 -0.179 0.000 1.171 165 A CA 2.458 54.418 52.037 -0.129 0.000 0.640 165 A CB -0.464 18.598 19.000 0.103 0.000 0.811 165 A HN 0.851 nan 8.150 nan 0.000 0.451 166 A N -1.561 121.127 122.820 -0.220 0.000 2.063 166 A HA 0.192 4.513 4.320 0.000 0.000 0.211 166 A C 2.152 179.596 177.584 -0.233 0.000 1.177 166 A CA 1.824 53.757 52.037 -0.173 0.000 0.759 166 A CB -0.346 18.588 19.000 -0.109 0.000 0.857 166 A HN 0.752 nan 8.150 nan 0.000 0.468 167 T N -3.581 110.744 114.554 -0.382 0.000 2.955 167 T HA 0.273 4.623 4.350 0.000 0.000 0.251 167 T C 1.518 176.022 174.700 -0.327 0.000 1.002 167 T CA 0.398 62.280 62.100 -0.364 0.000 0.970 167 T CB -0.276 68.269 68.868 -0.537 0.000 1.091 167 T HN 0.165 nan 8.240 nan 0.000 0.495 168 L N 2.242 123.210 121.223 -0.425 0.000 2.446 168 L HA 0.319 4.660 4.340 0.000 0.000 0.219 168 L C 1.593 178.336 176.870 -0.212 0.000 1.116 168 L CA 0.216 54.850 54.840 -0.342 0.000 0.844 168 L CB -0.145 41.603 42.059 -0.518 0.000 0.970 168 L HN 0.405 nan 8.230 nan 0.000 0.457 169 S N 0.000 115.576 115.700 -0.207 0.000 2.498 169 S HA 0.000 4.470 4.470 0.000 0.000 0.327 169 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 169 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 169 S HN 0.000 nan 8.310 nan 0.000 0.517