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 1hy2_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.568 177.584 -0.026 0.000 1.274 13 A CA 0.000 52.108 52.037 0.119 0.000 0.836 13 A CB 0.000 19.163 19.000 0.271 0.000 0.831 14 E N 0.814 121.018 120.200 0.008 0.000 2.114 14 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 14 E C 1.901 178.426 176.600 -0.125 0.000 1.008 14 E CA 2.051 58.406 56.400 -0.075 0.000 0.810 14 E CB -0.039 29.683 29.700 0.037 0.000 0.739 14 E HN 0.906 nan 8.360 nan 0.000 0.456 15 A N 0.607 123.391 122.820 -0.060 0.000 1.930 15 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 15 A C 2.412 179.951 177.584 -0.075 0.000 1.175 15 A CA 1.593 53.596 52.037 -0.057 0.000 0.627 15 A CB -1.056 17.934 19.000 -0.016 0.000 0.815 15 A HN 0.468 nan 8.150 nan 0.000 0.443 16 G N 0.071 108.829 108.800 -0.071 0.000 2.421 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 16 G C 1.524 176.293 174.900 -0.218 0.000 1.171 16 G CA 1.166 46.234 45.100 -0.052 0.000 0.775 16 G HN 0.475 nan 8.290 nan 0.000 0.543 17 I N 0.843 121.125 120.570 -0.480 0.000 2.233 17 I HA -0.048 4.122 4.170 -0.000 0.000 0.243 17 I C 1.100 177.160 176.117 -0.095 0.000 1.093 17 I CA 0.379 61.445 61.300 -0.391 0.000 1.380 17 I CB -0.689 36.920 38.000 -0.653 0.000 1.067 17 I HN -0.039 nan 8.210 nan 0.000 0.413 18 T N 1.967 116.404 114.554 -0.195 0.000 2.905 18 T HA 0.370 4.720 4.350 -0.000 0.000 0.299 18 T C 0.290 174.896 174.700 -0.157 0.000 1.024 18 T CA 0.829 62.819 62.100 -0.183 0.000 1.151 18 T CB 0.442 69.209 68.868 -0.169 0.000 0.987 18 T HN 0.702 nan 8.240 nan 0.000 0.535 19 G N 2.474 111.149 108.800 -0.208 0.000 2.325 19 G HA2 0.238 4.198 3.960 -0.000 0.000 0.285 19 G HA3 0.238 4.198 3.960 -0.000 0.000 0.285 19 G C -0.852 173.836 174.900 -0.354 0.000 1.303 19 G CA -0.979 43.951 45.100 -0.282 0.000 0.970 19 G HN 0.699 nan 8.290 nan 0.000 0.490 20 T N 0.570 114.855 114.554 -0.450 0.000 2.829 20 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 20 T C -1.054 173.242 174.700 -0.674 0.000 0.990 20 T CA 0.259 62.066 62.100 -0.489 0.000 1.028 20 T CB 0.876 69.490 68.868 -0.424 0.000 0.951 20 T HN 0.472 nan 8.240 nan 0.000 0.460 21 W N 1.686 122.656 121.300 -0.550 0.000 2.864 21 W HA 0.636 5.297 4.660 0.001 0.000 0.343 21 W C -1.303 174.997 176.519 -0.364 0.000 1.109 21 W CA -0.929 56.238 57.345 -0.296 0.000 1.192 21 W CB 1.220 30.720 29.460 0.066 0.000 1.426 21 W HN 0.552 nan 8.180 nan 0.000 0.529 22 Y N 2.196 122.792 120.300 0.494 0.000 2.425 22 Y HA 0.330 4.880 4.550 -0.000 0.000 0.344 22 Y C 0.456 176.519 175.900 0.272 0.000 0.969 22 Y CA -1.320 56.972 58.100 0.319 0.000 1.052 22 Y CB 1.217 39.769 38.460 0.155 0.000 1.215 22 Y HN 0.418 nan 8.280 nan 0.000 0.451 23 N N 0.431 119.252 118.700 0.201 0.000 2.538 23 N HA 0.136 4.876 4.740 -0.000 0.000 0.292 23 N C 0.534 176.041 175.510 -0.005 0.000 1.262 23 N CA -0.573 52.365 53.050 -0.185 0.000 0.976 23 N CB 0.522 38.638 38.487 -0.620 0.000 1.161 23 N HN 0.505 nan 8.380 nan 0.000 0.598 24 Q N -0.831 118.944 119.800 -0.041 0.000 2.224 24 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 24 Q C 1.230 177.248 176.000 0.031 0.000 0.970 24 Q CA 0.922 56.736 55.803 0.018 0.000 0.865 24 Q CB -0.425 28.326 28.738 0.021 0.000 0.922 24 Q HN 0.507 nan 8.270 nan 0.000 0.445 25 L N -0.692 120.552 121.223 0.035 0.000 2.591 25 L HA 0.141 4.480 4.340 -0.000 0.000 0.228 25 L C 1.386 178.294 176.870 0.064 0.000 1.133 25 L CA 1.260 56.130 54.840 0.050 0.000 0.880 25 L CB -0.127 41.967 42.059 0.059 0.000 1.033 25 L HN 0.410 nan 8.230 nan 0.000 0.450 26 G N -2.278 106.572 108.800 0.083 0.000 2.232 26 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.226 26 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 26 G C 0.693 175.682 174.900 0.150 0.000 0.996 26 G CA 0.235 45.396 45.100 0.101 0.000 0.626 26 G HN 0.268 nan 8.290 nan 0.000 0.509 27 S N 0.976 116.761 115.700 0.142 0.000 2.559 27 S HA 0.456 4.925 4.470 -0.000 0.000 0.282 27 S C 0.445 175.090 174.600 0.076 0.000 1.336 27 S CA 1.042 59.307 58.200 0.109 0.000 1.037 27 S CB 0.938 64.243 63.200 0.174 0.000 0.853 27 S HN 0.541 nan 8.310 nan 0.000 0.523 28 T N 3.194 117.703 114.554 -0.075 0.000 2.792 28 T HA 0.419 4.769 4.350 -0.000 0.000 0.280 28 T C -0.952 173.569 174.700 -0.298 0.000 0.990 28 T CA -0.307 61.728 62.100 -0.108 0.000 0.960 28 T CB 0.393 69.241 68.868 -0.032 0.000 0.939 28 T HN 0.420 nan 8.240 nan 0.000 0.439 29 F N 5.331 125.028 119.950 -0.421 0.000 2.347 29 F HA 0.604 5.131 4.527 -0.000 0.000 0.366 29 F C -1.001 174.587 175.800 -0.354 0.000 1.107 29 F CA -1.830 55.868 58.000 -0.504 0.000 1.058 29 F CB 0.147 38.779 39.000 -0.614 0.000 1.236 29 F HN 0.435 nan 8.300 nan 0.000 0.456 30 I N 7.646 127.895 120.570 -0.536 0.000 2.328 30 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 30 I C -0.772 174.925 176.117 -0.700 0.000 1.012 30 I CA -0.877 60.101 61.300 -0.536 0.000 1.195 30 I CB 1.397 39.217 38.000 -0.300 0.000 1.350 30 I HN 0.391 nan 8.210 nan 0.000 0.464 31 V N 5.416 124.845 119.914 -0.809 0.000 3.040 31 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 31 V C -0.555 175.278 176.094 -0.435 0.000 1.115 31 V CA -0.039 61.821 62.300 -0.733 0.000 0.998 31 V CB 2.846 33.952 31.823 -1.195 0.000 1.042 31 V HN 0.735 nan 8.190 nan 0.000 0.433 32 T N 4.422 118.782 114.554 -0.322 0.000 2.848 32 T HA 0.720 5.070 4.350 -0.000 0.000 0.285 32 T C -0.514 174.066 174.700 -0.200 0.000 0.995 32 T CA 0.018 61.984 62.100 -0.223 0.000 0.970 32 T CB 1.450 70.226 68.868 -0.154 0.000 0.976 32 T HN 1.103 nan 8.240 nan 0.000 0.441 33 A N 2.632 125.326 122.820 -0.211 0.000 2.253 33 A HA 0.740 5.060 4.320 -0.000 0.000 0.316 33 A C 0.783 178.370 177.584 0.005 0.000 1.327 33 A CA -0.604 51.308 52.037 -0.208 0.000 0.917 33 A CB 0.133 18.815 19.000 -0.530 0.000 1.162 33 A HN 0.948 nan 8.150 nan 0.000 0.535 34 G N 0.544 109.423 108.800 0.132 0.000 2.539 34 G HA2 0.460 4.420 3.960 -0.000 0.000 0.258 34 G HA3 0.460 4.420 3.960 -0.000 0.000 0.258 34 G C 1.069 176.071 174.900 0.171 0.000 1.202 34 G CA 0.113 45.283 45.100 0.117 0.000 0.851 34 G HN 1.278 nan 8.290 nan 0.000 0.556 35 A N -0.048 122.825 122.820 0.087 0.000 2.019 35 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 35 A C 1.717 179.313 177.584 0.020 0.000 1.164 35 A CA 1.609 53.686 52.037 0.067 0.000 0.644 35 A CB -0.042 18.978 19.000 0.034 0.000 0.805 35 A HN 0.547 nan 8.150 nan 0.000 0.449 36 D N -1.345 119.056 120.400 0.002 0.000 2.358 36 D HA 0.285 4.924 4.640 -0.000 0.000 0.224 36 D C 1.123 177.350 176.300 -0.121 0.000 1.123 36 D CA 0.824 54.795 54.000 -0.049 0.000 0.833 36 D CB -0.017 40.768 40.800 -0.025 0.000 0.946 36 D HN 0.516 nan 8.370 nan 0.000 0.505 37 G N 0.372 109.040 108.800 -0.219 0.000 2.157 37 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.239 37 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.239 37 G C 0.455 175.314 174.900 -0.068 0.000 0.982 37 G CA 0.106 44.905 45.100 -0.501 0.000 0.650 37 G HN 0.560 nan 8.290 nan 0.000 0.527 38 A N -0.008 122.886 122.820 0.124 0.000 2.304 38 A HA 0.832 5.152 4.320 -0.000 0.000 0.301 38 A C 0.085 177.804 177.584 0.225 0.000 1.132 38 A CA -0.226 51.904 52.037 0.156 0.000 0.819 38 A CB 0.765 19.812 19.000 0.080 0.000 1.094 38 A HN 0.805 nan 8.150 nan 0.000 0.492 39 L N 1.581 122.899 121.223 0.159 0.000 2.356 39 L HA 0.600 4.940 4.340 -0.000 0.000 0.277 39 L C 0.069 176.949 176.870 0.016 0.000 0.996 39 L CA -0.287 54.591 54.840 0.064 0.000 0.822 39 L CB 2.168 44.286 42.059 0.098 0.000 1.256 39 L HN 0.795 nan 8.230 nan 0.000 0.413 40 T N 1.685 116.204 114.554 -0.058 0.000 2.909 40 T HA 0.892 5.242 4.350 -0.000 0.000 0.299 40 T C -0.346 174.273 174.700 -0.135 0.000 1.073 40 T CA 0.110 62.174 62.100 -0.060 0.000 0.999 40 T CB 1.977 70.821 68.868 -0.041 0.000 1.098 40 T HN 0.898 nan 8.240 nan 0.000 0.477 41 G N 1.679 110.413 108.800 -0.110 0.000 2.356 41 G HA2 0.501 4.461 3.960 -0.000 0.000 0.281 41 G HA3 0.501 4.461 3.960 -0.000 0.000 0.281 41 G C -1.304 173.551 174.900 -0.076 0.000 1.246 41 G CA -0.357 44.648 45.100 -0.158 0.000 0.889 41 G HN 0.865 nan 8.290 nan 0.000 0.486 42 T N -0.405 114.100 114.554 -0.083 0.000 2.909 42 T HA 0.592 4.941 4.350 -0.000 0.000 0.299 42 T C -1.967 172.791 174.700 0.097 0.000 1.073 42 T CA -0.251 61.865 62.100 0.027 0.000 0.999 42 T CB 2.112 70.980 68.868 0.001 0.000 1.098 42 T HN 0.593 nan 8.240 nan 0.000 0.477 43 Y N 2.559 122.923 120.300 0.106 0.000 2.350 43 Y HA 0.543 5.093 4.550 -0.000 0.000 0.338 43 Y C -0.066 176.003 175.900 0.281 0.000 0.961 43 Y CA -0.626 57.584 58.100 0.184 0.000 1.100 43 Y CB 0.959 39.531 38.460 0.186 0.000 1.179 43 Y HN 0.763 nan 8.280 nan 0.000 0.454 44 E N 1.929 122.205 120.200 0.127 0.000 2.446 44 E HA 0.581 4.930 4.350 -0.000 0.000 0.276 44 E C -1.126 175.558 176.600 0.140 0.000 0.969 44 E CA -1.267 55.262 56.400 0.214 0.000 0.800 44 E CB 1.456 31.223 29.700 0.112 0.000 1.341 44 E HN 0.480 nan 8.360 nan 0.000 0.460 45 S N -0.253 115.549 115.700 0.170 0.000 2.655 45 S HA 0.438 4.908 4.470 -0.000 0.000 0.265 45 S C 1.184 175.840 174.600 0.093 0.000 1.240 45 S CA -0.164 58.115 58.200 0.132 0.000 0.986 45 S CB 1.208 64.480 63.200 0.119 0.000 0.985 45 S HN 0.758 nan 8.310 nan 0.000 0.562 46 A N 0.335 123.208 122.820 0.089 0.000 1.972 46 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 46 A C 2.166 179.785 177.584 0.057 0.000 1.169 46 A CA 1.519 53.606 52.037 0.084 0.000 0.635 46 A CB -1.218 17.819 19.000 0.063 0.000 0.810 46 A HN 1.085 nan 8.150 nan 0.000 0.446 47 V N -0.461 119.479 119.914 0.043 0.000 2.427 47 V HA 0.156 4.276 4.120 -0.000 0.000 0.248 47 V C 1.755 177.861 176.094 0.019 0.000 1.051 47 V CA 2.439 64.753 62.300 0.024 0.000 1.048 47 V CB -0.575 31.256 31.823 0.014 0.000 0.666 47 V HN 1.449 nan 8.190 nan 0.000 0.456 48 G N 1.035 109.852 108.800 0.028 0.000 2.159 48 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 48 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 48 G C 0.143 175.037 174.900 -0.010 0.000 0.977 48 G CA 0.398 45.507 45.100 0.016 0.000 0.652 48 G HN 1.004 nan 8.290 nan 0.000 0.531 49 N N 0.524 119.209 118.700 -0.025 0.000 2.416 49 N HA 0.414 5.154 4.740 -0.000 0.000 0.246 49 N C 1.520 176.966 175.510 -0.107 0.000 1.260 49 N CA 0.598 53.607 53.050 -0.068 0.000 0.897 49 N CB 0.781 39.218 38.487 -0.084 0.000 1.110 49 N HN 0.713 nan 8.380 nan 0.000 0.439 50 A N 1.684 124.410 122.820 -0.157 0.000 1.940 50 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 50 A C 1.745 179.110 177.584 -0.365 0.000 1.176 50 A CA 1.530 53.451 52.037 -0.192 0.000 0.631 50 A CB -0.661 18.250 19.000 -0.149 0.000 0.814 50 A HN 0.819 nan 8.150 nan 0.000 0.446 51 E N 0.348 120.200 120.200 -0.580 0.000 2.409 51 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 51 E C 1.635 178.088 176.600 -0.244 0.000 1.024 51 E CA 1.047 57.064 56.400 -0.638 0.000 0.861 51 E CB -0.122 29.244 29.700 -0.557 0.000 0.788 51 E HN 0.730 nan 8.360 nan 0.000 0.521 52 S N -0.428 115.192 115.700 -0.134 0.000 2.602 52 S HA 0.240 4.710 4.470 -0.000 0.000 0.240 52 S C 0.452 175.116 174.600 0.107 0.000 0.992 52 S CA -0.653 57.590 58.200 0.072 0.000 0.971 52 S CB 0.322 63.599 63.200 0.129 0.000 0.855 52 S HN -0.063 nan 8.310 nan 0.000 0.481 53 R N 0.999 121.421 120.500 -0.129 0.000 2.265 53 R HA 0.548 4.887 4.340 -0.000 0.000 0.319 53 R C -1.618 174.547 176.300 -0.225 0.000 1.006 53 R CA -0.356 55.726 56.100 -0.030 0.000 0.880 53 R CB 0.869 31.157 30.300 -0.021 0.000 1.077 53 R HN 0.367 nan 8.270 nan 0.000 0.454 54 Y N 0.457 120.873 120.300 0.193 0.000 2.477 54 Y HA 0.259 4.809 4.550 -0.000 0.000 0.347 54 Y C 0.213 176.161 175.900 0.079 0.000 0.981 54 Y CA -0.996 57.188 58.100 0.139 0.000 1.033 54 Y CB 1.559 40.100 38.460 0.135 0.000 1.245 54 Y HN 0.181 nan 8.280 nan 0.000 0.455 55 V N 4.489 124.505 119.914 0.170 0.000 2.811 55 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 55 V C -0.233 175.908 176.094 0.079 0.000 1.063 55 V CA -0.134 62.222 62.300 0.093 0.000 1.088 55 V CB 0.694 32.551 31.823 0.057 0.000 0.982 55 V HN 0.593 nan 8.190 nan 0.000 0.485 56 L N 2.479 123.742 121.223 0.068 0.000 2.409 56 L HA 0.982 5.322 4.340 -0.000 0.000 0.262 56 L C -0.616 176.301 176.870 0.079 0.000 0.992 56 L CA -0.238 54.657 54.840 0.092 0.000 0.817 56 L CB 2.322 44.451 42.059 0.116 0.000 1.350 56 L HN 0.551 nan 8.230 nan 0.000 0.411 57 T N 0.567 115.197 114.554 0.128 0.000 2.933 57 T HA 0.915 5.265 4.350 -0.000 0.000 0.305 57 T C -0.515 174.298 174.700 0.188 0.000 1.092 57 T CA 0.204 62.373 62.100 0.114 0.000 1.008 57 T CB 1.430 70.343 68.868 0.076 0.000 1.102 57 T HN 1.397 nan 8.240 nan 0.000 0.469 58 G N 2.743 111.653 108.800 0.182 0.000 2.634 58 G HA2 0.715 4.675 3.960 -0.000 0.000 0.309 58 G HA3 0.715 4.675 3.960 -0.000 0.000 0.309 58 G C -1.945 173.072 174.900 0.194 0.000 1.299 58 G CA -0.768 44.471 45.100 0.231 0.000 0.798 58 G HN 0.715 nan 8.290 nan 0.000 0.490 59 R N -1.225 119.405 120.500 0.217 0.000 2.808 59 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 59 R C -1.639 174.831 176.300 0.284 0.000 0.995 59 R CA -0.681 55.536 56.100 0.195 0.000 0.917 59 R CB 1.749 32.108 30.300 0.098 0.000 1.217 59 R HN 0.917 nan 8.270 nan 0.000 0.471 60 Y N -2.353 117.985 120.300 0.064 0.000 2.609 60 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 60 Y C -0.934 174.997 175.900 0.052 0.000 1.129 60 Y CA -1.538 56.602 58.100 0.067 0.000 1.040 60 Y CB 1.029 39.523 38.460 0.057 0.000 1.310 60 Y HN 0.429 nan 8.280 nan 0.000 0.460 61 D N 1.687 122.107 120.400 0.034 0.000 2.342 61 D HA 0.105 4.744 4.640 -0.000 0.000 0.260 61 D C 0.756 176.961 176.300 -0.158 0.000 1.278 61 D CA 0.669 54.631 54.000 -0.063 0.000 0.910 61 D CB 0.875 41.712 40.800 0.061 0.000 1.079 61 D HN 0.691 nan 8.370 nan 0.000 0.496 62 S N 2.322 117.788 115.700 -0.389 0.000 2.603 62 S HA 0.219 4.689 4.470 -0.000 0.000 0.220 62 S C 0.804 175.377 174.600 -0.045 0.000 0.967 62 S CA -0.087 57.932 58.200 -0.303 0.000 0.920 62 S CB 0.278 63.241 63.200 -0.394 0.000 0.773 62 S HN 0.458 nan 8.310 nan 0.000 0.529 63 A N 2.410 125.220 122.820 -0.017 0.000 3.453 63 A HA 0.544 4.864 4.320 -0.000 0.000 0.262 63 A C -2.518 175.091 177.584 0.041 0.000 1.026 63 A CA -1.132 50.917 52.037 0.020 0.000 0.938 63 A CB 0.429 19.429 19.000 -0.001 0.000 1.246 63 A HN 0.411 nan 8.150 nan 0.000 0.546 64 P HA 0.479 nan 4.420 nan 0.000 0.274 64 P C 0.263 177.604 177.300 0.067 0.000 1.256 64 P CA -0.056 63.094 63.100 0.083 0.000 0.795 64 P CB 1.010 32.788 31.700 0.129 0.000 1.038 65 A N 0.952 123.806 122.820 0.058 0.000 2.445 65 A HA 0.310 4.629 4.320 -0.000 0.000 0.242 65 A C 1.132 178.748 177.584 0.053 0.000 1.075 65 A CA 0.301 52.366 52.037 0.047 0.000 0.777 65 A CB -0.624 18.399 19.000 0.038 0.000 1.013 65 A HN 0.643 nan 8.150 nan 0.000 0.493 66 T N -1.513 113.068 114.554 0.045 0.000 3.258 66 T HA 0.261 4.611 4.350 -0.000 0.000 0.263 66 T C -0.059 174.663 174.700 0.037 0.000 0.983 66 T CA 0.362 62.490 62.100 0.047 0.000 0.907 66 T CB -0.438 68.457 68.868 0.045 0.000 1.096 66 T HN 0.672 nan 8.240 nan 0.000 0.556 67 D N -0.272 120.148 120.400 0.032 0.000 2.402 67 D HA 0.358 4.998 4.640 -0.000 0.000 0.216 67 D C 1.554 177.867 176.300 0.022 0.000 1.128 67 D CA 0.038 54.053 54.000 0.025 0.000 0.833 67 D CB -0.279 40.535 40.800 0.022 0.000 0.971 67 D HN 0.463 nan 8.370 nan 0.000 0.503 68 G N -0.819 107.995 108.800 0.023 0.000 2.184 68 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.206 68 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.206 68 G C 0.353 175.260 174.900 0.011 0.000 0.995 68 G CA -0.002 45.107 45.100 0.015 0.000 0.651 68 G HN 0.361 nan 8.290 nan 0.000 0.511 69 S N 0.352 116.064 115.700 0.020 0.000 2.617 69 S HA 0.613 5.083 4.470 -0.000 0.000 0.269 69 S C 1.078 175.692 174.600 0.024 0.000 1.292 69 S CA 0.214 58.427 58.200 0.022 0.000 1.010 69 S CB 1.280 64.498 63.200 0.031 0.000 0.944 69 S HN 1.193 nan 8.310 nan 0.000 0.536 70 G N 0.673 109.486 108.800 0.023 0.000 2.599 70 G HA2 0.415 4.375 3.960 -0.000 0.000 0.264 70 G HA3 0.415 4.375 3.960 -0.000 0.000 0.264 70 G C -0.694 174.259 174.900 0.089 0.000 1.200 70 G CA -0.410 44.705 45.100 0.025 0.000 0.896 70 G HN 0.570 nan 8.290 nan 0.000 0.536 71 T N 0.855 115.502 114.554 0.155 0.000 2.743 71 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 71 T C 0.585 175.413 174.700 0.215 0.000 0.972 71 T CA -0.023 62.215 62.100 0.230 0.000 0.967 71 T CB 1.110 70.204 68.868 0.376 0.000 0.926 71 T HN 0.810 nan 8.240 nan 0.000 0.459 72 A N 3.987 126.908 122.820 0.170 0.000 2.425 72 A HA 0.705 5.025 4.320 -0.000 0.000 0.249 72 A C -0.255 177.447 177.584 0.195 0.000 1.084 72 A CA -0.298 51.829 52.037 0.151 0.000 0.781 72 A CB -0.246 18.816 19.000 0.104 0.000 1.019 72 A HN 0.815 nan 8.150 nan 0.000 0.490 73 L N -1.250 120.086 121.223 0.188 0.000 2.892 73 L HA 1.005 5.345 4.340 -0.000 0.000 0.269 73 L C -0.244 176.745 176.870 0.199 0.000 1.058 73 L CA 0.002 54.983 54.840 0.234 0.000 0.923 73 L CB 0.976 43.208 42.059 0.289 0.000 1.518 73 L HN 1.390 nan 8.230 nan 0.000 0.402 74 G N -1.412 107.537 108.800 0.247 0.000 2.632 74 G HA2 0.656 4.616 3.960 -0.000 0.000 0.292 74 G HA3 0.656 4.616 3.960 -0.000 0.000 0.292 74 G C -2.497 172.593 174.900 0.317 0.000 1.465 74 G CA 0.006 45.202 45.100 0.160 0.000 0.824 74 G HN 1.650 nan 8.290 nan 0.000 0.509 75 W N -0.422 120.939 121.300 0.102 0.000 3.074 75 W HA 0.809 5.470 4.660 0.001 0.000 0.332 75 W C -1.121 175.481 176.519 0.139 0.000 1.253 75 W CA -1.254 56.140 57.345 0.083 0.000 1.180 75 W CB 1.038 30.514 29.460 0.026 0.000 1.445 75 W HN 0.611 nan 8.180 nan 0.000 0.573 76 T N 1.781 116.517 114.554 0.304 0.000 2.876 76 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 76 T C -1.523 173.258 174.700 0.135 0.000 1.014 76 T CA -0.662 61.526 62.100 0.147 0.000 0.986 76 T CB 1.892 70.788 68.868 0.047 0.000 1.021 76 T HN 0.453 nan 8.240 nan 0.000 0.458 77 V N 2.100 121.985 119.914 -0.048 0.000 2.525 77 V HA 0.718 4.837 4.120 -0.000 0.000 0.299 77 V C -0.167 175.523 176.094 -0.673 0.000 1.034 77 V CA -0.967 61.116 62.300 -0.361 0.000 0.863 77 V CB 1.561 32.993 31.823 -0.653 0.000 0.999 77 V HN 1.108 nan 8.190 nan 0.000 0.423 78 A N 4.197 126.753 122.820 -0.439 0.000 2.260 78 A HA 0.547 4.866 4.320 -0.000 0.000 0.308 78 A C -0.440 176.924 177.584 -0.366 0.000 1.254 78 A CA -0.445 51.389 52.037 -0.339 0.000 0.874 78 A CB 0.155 19.095 19.000 -0.099 0.000 1.153 78 A HN 0.939 nan 8.150 nan 0.000 0.527 79 W N 2.812 124.067 121.300 -0.075 0.000 1.317 79 W HA 0.289 4.948 4.660 -0.001 0.000 0.492 79 W C 0.818 177.384 176.519 0.078 0.000 0.581 79 W CA 0.113 57.336 57.345 -0.204 0.000 2.503 79 W CB -0.008 29.273 29.460 -0.299 0.000 1.157 79 W HN 0.611 nan 8.180 nan 0.000 0.299 80 K N 2.795 123.439 120.400 0.407 0.000 2.535 80 K HA 0.211 4.531 4.320 -0.000 0.000 0.250 80 K C -0.633 176.162 176.600 0.324 0.000 0.948 80 K CA -0.572 55.920 56.287 0.342 0.000 0.796 80 K CB 0.900 33.496 32.500 0.159 0.000 1.216 80 K HN 0.184 nan 8.250 nan 0.000 0.432 81 N N 1.651 120.475 118.700 0.207 0.000 3.167 81 N HA 0.255 4.995 4.740 -0.000 0.000 0.323 81 N C 0.057 175.571 175.510 0.006 0.000 1.478 81 N CA -0.748 52.320 53.050 0.031 0.000 0.753 81 N CB 0.116 38.481 38.487 -0.204 0.000 1.721 81 N HN 0.379 nan 8.380 nan 0.000 0.618 82 N N -1.127 117.521 118.700 -0.087 0.000 2.520 82 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 82 N C 0.243 175.515 175.510 -0.398 0.000 1.068 82 N CA 1.020 53.900 53.050 -0.285 0.000 0.911 82 N CB -0.262 37.941 38.487 -0.473 0.000 0.961 82 N HN 0.525 nan 8.380 nan 0.000 0.446 83 Y N -0.808 119.473 120.300 -0.032 0.000 2.524 83 Y HA 0.341 4.890 4.550 -0.001 0.000 0.270 83 Y C 1.333 177.241 175.900 0.013 0.000 1.094 83 Y CA -0.011 58.081 58.100 -0.013 0.000 1.276 83 Y CB 0.634 39.078 38.460 -0.026 0.000 1.130 83 Y HN -0.192 nan 8.280 nan 0.000 0.536 84 R N 0.287 120.897 120.500 0.183 0.000 2.752 84 R HA 0.327 4.667 4.340 -0.000 0.000 0.271 84 R C -1.988 174.399 176.300 0.144 0.000 1.026 84 R CA -0.708 55.482 56.100 0.150 0.000 0.901 84 R CB 1.999 32.409 30.300 0.184 0.000 1.243 84 R HN 0.037 nan 8.270 nan 0.000 0.463 85 N N 0.141 118.869 118.700 0.047 0.000 2.549 85 N HA 0.297 5.037 4.740 -0.000 0.000 0.290 85 N C -0.924 174.456 175.510 -0.216 0.000 1.122 85 N CA -0.047 52.967 53.050 -0.060 0.000 0.885 85 N CB 1.953 40.329 38.487 -0.184 0.000 1.455 85 N HN 0.631 nan 8.380 nan 0.000 0.521 86 A N 2.286 125.071 122.820 -0.057 0.000 2.307 86 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 86 A C 0.024 177.619 177.584 0.018 0.000 1.228 86 A CA 0.003 52.009 52.037 -0.051 0.000 0.857 86 A CB -0.556 18.430 19.000 -0.023 0.000 0.897 86 A HN 0.772 nan 8.150 nan 0.000 0.495 87 H N 0.517 119.650 119.070 0.105 0.000 2.592 87 H HA -0.159 4.397 4.556 -0.001 0.000 0.323 87 H C 0.178 175.554 175.328 0.078 0.000 1.117 87 H CA 0.973 57.067 56.048 0.077 0.000 1.120 87 H CB -2.013 27.777 29.762 0.046 0.000 1.561 87 H HN 0.856 nan 8.280 nan 0.000 0.409 88 S N -1.904 113.925 115.700 0.216 0.000 2.611 88 S HA 0.902 5.372 4.470 -0.000 0.000 0.268 88 S C -0.880 173.865 174.600 0.241 0.000 1.156 88 S CA -0.514 57.810 58.200 0.208 0.000 0.817 88 S CB 2.763 66.076 63.200 0.189 0.000 1.122 88 S HN 0.999 nan 8.310 nan 0.000 0.466 89 A N 0.433 123.347 122.820 0.156 0.000 2.574 89 A HA 0.871 5.191 4.320 -0.000 0.000 0.297 89 A C -0.751 176.812 177.584 -0.035 0.000 1.062 89 A CA -0.726 51.279 52.037 -0.055 0.000 0.686 89 A CB 1.674 20.622 19.000 -0.086 0.000 1.285 89 A HN 0.949 nan 8.150 nan 0.000 0.403 90 T N 1.731 116.173 114.554 -0.187 0.000 2.876 90 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 90 T C -0.292 174.185 174.700 -0.372 0.000 1.014 90 T CA -0.125 61.796 62.100 -0.299 0.000 0.986 90 T CB 1.601 70.171 68.868 -0.496 0.000 1.021 90 T HN 1.121 nan 8.240 nan 0.000 0.458 91 T N -0.052 114.270 114.554 -0.387 0.000 2.841 91 T HA 0.629 4.978 4.350 -0.000 0.000 0.283 91 T C -1.103 173.354 174.700 -0.404 0.000 1.000 91 T CA -0.847 61.092 62.100 -0.270 0.000 0.977 91 T CB 1.209 69.991 68.868 -0.143 0.000 0.979 91 T HN 0.547 nan 8.240 nan 0.000 0.446 92 W N 1.795 122.715 121.300 -0.634 0.000 2.529 92 W HA 0.597 5.257 4.660 -0.001 0.000 0.321 92 W C 0.035 176.210 176.519 -0.573 0.000 1.047 92 W CA -0.819 56.105 57.345 -0.702 0.000 1.216 92 W CB 2.250 30.780 29.460 -1.550 0.000 1.357 92 W HN 0.724 nan 8.180 nan 0.000 0.489 93 S N 1.921 117.567 115.700 -0.091 0.000 2.532 93 S HA 0.879 5.349 4.470 -0.000 0.000 0.299 93 S C -0.135 174.481 174.600 0.026 0.000 1.105 93 S CA 0.070 58.247 58.200 -0.038 0.000 1.018 93 S CB 1.463 64.647 63.200 -0.027 0.000 1.021 93 S HN 0.781 nan 8.310 nan 0.000 0.483 94 G N 2.749 111.587 108.800 0.063 0.000 2.393 94 G HA2 0.479 4.439 3.960 -0.000 0.000 0.264 94 G HA3 0.479 4.439 3.960 -0.000 0.000 0.264 94 G C -2.087 172.885 174.900 0.121 0.000 1.221 94 G CA -0.478 44.681 45.100 0.098 0.000 0.912 94 G HN 0.937 nan 8.290 nan 0.000 0.483 95 Q N -1.262 118.617 119.800 0.131 0.000 2.377 95 Q HA 0.615 4.955 4.340 -0.000 0.000 0.279 95 Q C -1.925 174.165 176.000 0.149 0.000 1.049 95 Q CA -1.064 54.823 55.803 0.140 0.000 0.825 95 Q CB 2.595 31.393 28.738 0.101 0.000 1.401 95 Q HN 0.838 nan 8.270 nan 0.000 0.404 96 Y N 1.846 122.174 120.300 0.046 0.000 2.316 96 Y HA 0.532 5.082 4.550 -0.001 0.000 0.331 96 Y C -1.432 174.508 175.900 0.066 0.000 1.083 96 Y CA -0.525 57.583 58.100 0.014 0.000 1.206 96 Y CB 1.318 39.767 38.460 -0.018 0.000 1.195 96 Y HN 0.481 nan 8.280 nan 0.000 0.497 97 V N 7.598 127.137 119.914 -0.625 0.000 2.376 97 V HA 0.518 4.637 4.120 -0.000 0.000 0.287 97 V C 0.699 176.371 176.094 -0.702 0.000 1.015 97 V CA -0.461 61.514 62.300 -0.541 0.000 0.834 97 V CB 0.726 32.447 31.823 -0.171 0.000 1.001 97 V HN 1.090 nan 8.190 nan 0.000 0.428 98 G N 2.638 110.992 108.800 -0.743 0.000 2.553 98 G HA2 0.683 4.643 3.960 -0.000 0.000 0.278 98 G HA3 0.683 4.643 3.960 -0.000 0.000 0.278 98 G C 0.339 175.209 174.900 -0.050 0.000 1.349 98 G CA 0.320 45.260 45.100 -0.268 0.000 1.037 98 G HN 1.622 nan 8.290 nan 0.000 0.508 99 G N -2.696 106.133 108.800 0.047 0.000 2.434 99 G HA2 0.388 4.348 3.960 -0.000 0.000 0.671 99 G HA3 0.388 4.348 3.960 -0.000 0.000 0.671 99 G C 0.984 175.918 174.900 0.056 0.000 1.280 99 G CA 0.512 45.638 45.100 0.043 0.000 0.975 99 G HN 1.719 nan 8.290 nan 0.000 0.510 100 A N -0.585 122.261 122.820 0.043 0.000 1.958 100 A HA 0.069 4.389 4.320 -0.000 0.000 0.221 100 A C 1.305 178.918 177.584 0.050 0.000 1.178 100 A CA 2.498 54.559 52.037 0.040 0.000 0.642 100 A CB -0.294 18.724 19.000 0.031 0.000 0.816 100 A HN 0.769 nan 8.150 nan 0.000 0.453 101 E N -0.217 120.020 120.200 0.061 0.000 3.406 101 E HA 0.494 4.844 4.350 -0.000 0.000 0.210 101 E C -0.350 176.324 176.600 0.124 0.000 1.167 101 E CA -0.355 56.095 56.400 0.083 0.000 1.132 101 E CB 0.787 30.531 29.700 0.073 0.000 1.309 101 E HN 0.539 nan 8.360 nan 0.000 0.424 102 A N 2.980 125.897 122.820 0.162 0.000 2.520 102 A HA 0.285 4.605 4.320 -0.000 0.000 0.235 102 A C 0.442 178.283 177.584 0.429 0.000 1.065 102 A CA 0.332 52.534 52.037 0.274 0.000 0.764 102 A CB 0.214 19.467 19.000 0.421 0.000 1.002 102 A HN 0.660 nan 8.150 nan 0.000 0.502 103 R N 0.406 121.156 120.500 0.416 0.000 2.690 103 R HA 0.656 4.995 4.340 -0.000 0.000 0.269 103 R C -1.950 174.480 176.300 0.217 0.000 1.037 103 R CA -0.856 55.499 56.100 0.426 0.000 0.877 103 R CB 1.037 31.501 30.300 0.272 0.000 1.255 103 R HN 0.434 nan 8.270 nan 0.000 0.467 104 I N 2.116 122.786 120.570 0.168 0.000 2.411 104 I HA 0.287 4.456 4.170 -0.000 0.000 0.284 104 I C -0.903 175.376 176.117 0.270 0.000 1.012 104 I CA -0.891 60.471 61.300 0.103 0.000 1.119 104 I CB 1.850 39.755 38.000 -0.159 0.000 1.261 104 I HN 0.614 nan 8.210 nan 0.000 0.448 105 N N 4.551 123.376 118.700 0.209 0.000 2.434 105 N HA 0.501 5.241 4.740 -0.000 0.000 0.272 105 N C -0.391 175.258 175.510 0.231 0.000 1.040 105 N CA -0.352 52.827 53.050 0.215 0.000 0.956 105 N CB 1.535 40.104 38.487 0.137 0.000 1.108 105 N HN 0.608 nan 8.380 nan 0.000 0.481 106 T N -0.972 113.760 114.554 0.298 0.000 2.883 106 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 106 T C -1.213 173.636 174.700 0.249 0.000 1.117 106 T CA -1.006 61.266 62.100 0.286 0.000 1.006 106 T CB 1.790 70.922 68.868 0.440 0.000 1.191 106 T HN 0.266 nan 8.240 nan 0.000 0.508 107 Q N 0.853 120.737 119.800 0.141 0.000 2.394 107 Q HA 0.517 4.857 4.340 -0.000 0.000 0.273 107 Q C -1.159 174.824 176.000 -0.029 0.000 1.089 107 Q CA -0.924 54.877 55.803 -0.003 0.000 0.812 107 Q CB 2.816 31.516 28.738 -0.062 0.000 1.353 107 Q HN 0.900 nan 8.270 nan 0.000 0.438 108 W N 1.488 122.662 121.300 -0.211 0.000 2.975 108 W HA 0.758 5.418 4.660 -0.000 0.000 0.342 108 W C -2.014 174.292 176.519 -0.356 0.000 1.168 108 W CA -1.081 55.988 57.345 -0.460 0.000 1.141 108 W CB 0.866 29.750 29.460 -0.960 0.000 1.445 108 W HN 0.429 nan 8.180 nan 0.000 0.560 109 L N 3.312 124.561 121.223 0.043 0.000 2.381 109 L HA 0.420 4.759 4.340 -0.000 0.000 0.274 109 L C -1.024 175.889 176.870 0.070 0.000 0.988 109 L CA -0.998 53.866 54.840 0.040 0.000 0.824 109 L CB 1.950 43.975 42.059 -0.056 0.000 1.263 109 L HN 0.285 nan 8.230 nan 0.000 0.410 110 L N 3.162 124.483 121.223 0.165 0.000 2.316 110 L HA 0.586 4.926 4.340 -0.000 0.000 0.280 110 L C -0.440 176.451 176.870 0.035 0.000 1.006 110 L CA 0.295 55.176 54.840 0.067 0.000 0.836 110 L CB 1.623 43.724 42.059 0.071 0.000 1.221 110 L HN 0.460 nan 8.230 nan 0.000 0.418 111 T N 3.202 117.765 114.554 0.015 0.000 2.794 111 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 111 T C -0.202 174.510 174.700 0.021 0.000 0.987 111 T CA -0.405 61.696 62.100 0.002 0.000 0.993 111 T CB 1.219 70.082 68.868 -0.009 0.000 0.939 111 T HN 0.644 nan 8.240 nan 0.000 0.449 112 S N 1.339 117.040 115.700 0.001 0.000 2.549 112 S HA 0.648 5.118 4.470 -0.000 0.000 0.297 112 S C 0.646 175.251 174.600 0.009 0.000 1.115 112 S CA -0.902 57.309 58.200 0.019 0.000 1.059 112 S CB 1.477 64.673 63.200 -0.006 0.000 1.046 112 S HN 0.906 nan 8.310 nan 0.000 0.506 113 G N 2.048 110.867 108.800 0.032 0.000 2.361 113 G HA2 0.455 4.415 3.960 -0.000 0.000 0.260 113 G HA3 0.455 4.415 3.960 -0.000 0.000 0.260 113 G C 0.105 174.990 174.900 -0.025 0.000 1.261 113 G CA -0.205 44.895 45.100 -0.000 0.000 0.897 113 G HN 0.695 nan 8.290 nan 0.000 0.499 114 T N -0.849 113.686 114.554 -0.032 0.000 2.887 114 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 114 T C 0.526 175.212 174.700 -0.024 0.000 1.087 114 T CA -0.203 61.875 62.100 -0.036 0.000 1.009 114 T CB 1.543 70.380 68.868 -0.052 0.000 1.203 114 T HN 0.749 nan 8.240 nan 0.000 0.518 115 T N -0.911 113.635 114.554 -0.015 0.000 2.788 115 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 115 T C 1.099 175.809 174.700 0.017 0.000 1.007 115 T CA -0.569 61.531 62.100 -0.000 0.000 1.005 115 T CB 0.644 69.516 68.868 0.008 0.000 1.012 115 T HN 0.685 nan 8.240 nan 0.000 0.530 116 E N 0.497 120.712 120.200 0.024 0.000 2.160 116 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 116 E C 2.273 178.916 176.600 0.073 0.000 0.991 116 E CA 1.435 57.859 56.400 0.040 0.000 0.810 116 E CB -0.636 29.083 29.700 0.032 0.000 0.742 116 E HN 0.809 nan 8.360 nan 0.000 0.466 117 A N 1.053 123.918 122.820 0.076 0.000 1.930 117 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 117 A C 1.763 179.472 177.584 0.209 0.000 1.175 117 A CA 1.148 53.257 52.037 0.121 0.000 0.627 117 A CB -0.191 18.863 19.000 0.090 0.000 0.815 117 A HN 0.155 nan 8.150 nan 0.000 0.443 118 N N -0.151 118.620 118.700 0.119 0.000 2.280 118 N HA 0.189 4.929 4.740 -0.000 0.000 0.192 118 N C 1.486 176.936 175.510 -0.099 0.000 1.109 118 N CA 0.775 53.845 53.050 0.033 0.000 0.855 118 N CB 0.074 38.539 38.487 -0.037 0.000 0.974 118 N HN 0.442 nan 8.380 nan 0.000 0.482 119 A N 1.621 124.456 122.820 0.024 0.000 1.978 119 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 119 A C 1.971 179.544 177.584 -0.018 0.000 1.170 119 A CA 1.048 53.084 52.037 -0.003 0.000 0.636 119 A CB -0.983 18.047 19.000 0.050 0.000 0.810 119 A HN 0.643 nan 8.150 nan 0.000 0.448 120 W N 1.346 122.643 121.300 -0.005 0.000 2.364 120 W HA -0.137 4.522 4.660 -0.002 0.000 0.281 120 W C 0.860 177.374 176.519 -0.008 0.000 1.219 120 W CA 1.321 58.661 57.345 -0.007 0.000 1.220 120 W CB -0.570 28.885 29.460 -0.008 0.000 1.127 120 W HN 0.504 nan 8.180 nan 0.000 0.556 121 K N 1.488 121.214 120.400 -1.123 0.000 2.681 121 K HA 0.275 4.594 4.320 -0.000 0.000 0.211 121 K C 1.232 177.536 176.600 -0.493 0.000 1.075 121 K CA 0.573 56.240 56.287 -1.034 0.000 1.141 121 K CB -0.023 31.511 32.500 -1.610 0.000 0.896 121 K HN -0.012 nan 8.250 nan 0.000 0.470 122 S N -0.425 115.095 115.700 -0.299 0.000 2.470 122 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 122 S C 0.503 175.035 174.600 -0.114 0.000 1.006 122 S CA 0.030 58.129 58.200 -0.170 0.000 0.934 122 S CB -0.141 62.996 63.200 -0.104 0.000 0.778 122 S HN 0.237 nan 8.310 nan 0.000 0.517 123 T N 2.578 117.065 114.554 -0.111 0.000 2.786 123 T HA 0.618 4.968 4.350 -0.000 0.000 0.283 123 T C -0.627 174.035 174.700 -0.063 0.000 0.992 123 T CA -0.597 61.463 62.100 -0.066 0.000 0.954 123 T CB 1.539 70.376 68.868 -0.052 0.000 0.934 123 T HN 0.179 nan 8.240 nan 0.000 0.440 124 L N 2.797 124.011 121.223 -0.014 0.000 2.360 124 L HA 0.814 5.154 4.340 -0.000 0.000 0.271 124 L C -0.226 176.597 176.870 -0.079 0.000 1.057 124 L CA -1.024 53.813 54.840 -0.006 0.000 0.803 124 L CB 1.664 43.792 42.059 0.115 0.000 1.207 124 L HN 0.346 nan 8.230 nan 0.000 0.445 125 V N 1.359 121.095 119.914 -0.297 0.000 2.789 125 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 125 V C -0.231 175.242 176.094 -1.035 0.000 1.073 125 V CA 0.154 62.103 62.300 -0.584 0.000 0.921 125 V CB 1.787 33.407 31.823 -0.338 0.000 1.009 125 V HN 0.861 nan 8.190 nan 0.000 0.426 126 G N 3.985 111.741 108.800 -1.740 0.000 2.706 126 G HA2 0.710 4.669 3.960 -0.000 0.000 0.307 126 G HA3 0.710 4.669 3.960 -0.000 0.000 0.307 126 G C -1.545 172.647 174.900 -1.180 0.000 1.307 126 G CA -0.145 44.013 45.100 -1.571 0.000 0.790 126 G HN 1.524 nan 8.290 nan 0.000 0.503 127 H N -1.597 117.122 119.070 -0.585 0.000 2.974 127 H HA 0.793 5.349 4.556 -0.000 0.000 0.366 127 H C -1.980 173.492 175.328 0.239 0.000 1.155 127 H CA -0.941 55.031 56.048 -0.127 0.000 1.186 127 H CB 2.659 32.366 29.762 -0.090 0.000 1.799 127 H HN 0.319 nan 8.280 nan 0.000 0.541 128 D N 1.479 122.128 120.400 0.414 0.000 2.671 128 D HA 0.383 5.023 4.640 -0.000 0.000 0.232 128 D C -0.731 175.679 176.300 0.183 0.000 1.114 128 D CA -0.498 53.655 54.000 0.255 0.000 0.858 128 D CB 2.618 43.589 40.800 0.285 0.000 1.544 128 D HN 0.645 nan 8.370 nan 0.000 0.471 129 T N 1.724 116.287 114.554 0.015 0.000 2.809 129 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 129 T C -0.488 174.213 174.700 0.003 0.000 0.992 129 T CA -0.447 61.722 62.100 0.115 0.000 0.957 129 T CB 0.254 69.210 68.868 0.147 0.000 0.942 129 T HN 0.054 nan 8.240 nan 0.000 0.439 130 F N 2.412 122.511 119.950 0.249 0.000 2.422 130 F HA 0.652 5.178 4.527 -0.001 0.000 0.333 130 F C 1.184 177.285 175.800 0.502 0.000 1.095 130 F CA -0.669 57.531 58.000 0.332 0.000 1.038 130 F CB 1.771 40.918 39.000 0.245 0.000 1.156 130 F HN 0.518 nan 8.300 nan 0.000 0.483 131 T N -1.750 113.246 114.554 0.736 0.000 2.887 131 T HA 0.405 4.754 4.350 -0.000 0.000 0.292 131 T C 0.361 175.329 174.700 0.446 0.000 1.087 131 T CA -1.064 61.407 62.100 0.617 0.000 1.009 131 T CB 2.033 71.111 68.868 0.350 0.000 1.203 131 T HN 0.550 nan 8.240 nan 0.000 0.518 132 K N -0.074 120.378 120.400 0.086 0.000 2.432 132 K HA 0.233 4.552 4.320 -0.000 0.000 0.196 132 K C 0.726 177.399 176.600 0.123 0.000 1.038 132 K CA 0.423 56.606 56.287 -0.174 0.000 0.986 132 K CB -0.004 32.289 32.500 -0.345 0.000 0.782 132 K HN 0.577 nan 8.250 nan 0.000 0.485 133 V N -1.414 118.606 119.914 0.178 0.000 2.680 133 V HA 0.363 4.482 4.120 -0.000 0.000 0.309 133 V C -0.590 175.502 176.094 -0.004 0.000 1.052 133 V CA -1.502 60.844 62.300 0.077 0.000 0.908 133 V CB 1.804 33.634 31.823 0.011 0.000 1.001 133 V HN -0.052 nan 8.190 nan 0.000 0.431 134 K N 4.202 124.393 120.400 -0.348 0.000 2.524 134 K HA 0.201 4.521 4.320 -0.000 0.000 0.279 134 K C -1.777 174.755 176.600 -0.114 0.000 0.993 134 K CA -0.534 55.521 56.287 -0.386 0.000 1.030 134 K CB 0.181 32.394 32.500 -0.479 0.000 0.891 134 K HN 0.782 nan 8.250 nan 0.000 0.488 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.104 63.100 0.007 0.000 0.800 135 P CB 0.000 31.720 31.700 0.034 0.000 0.726