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 1sxa_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 T N -1.997 112.582 114.554 0.041 0.000 3.010 2 T HA 0.415 4.765 4.350 0.000 0.000 0.257 2 T C 0.308 175.053 174.700 0.074 0.000 1.020 2 T CA 0.412 62.542 62.100 0.052 0.000 0.938 2 T CB -0.149 68.745 68.868 0.043 0.000 1.049 2 T HN 0.586 nan 8.240 nan 0.000 0.522 3 K N 0.650 121.098 120.400 0.080 0.000 2.501 3 K HA 0.781 5.101 4.320 0.000 0.000 0.252 3 K C -1.492 175.188 176.600 0.133 0.000 0.934 3 K CA -0.738 55.620 56.287 0.120 0.000 0.797 3 K CB 2.706 35.267 32.500 0.103 0.000 1.270 3 K HN 0.221 nan 8.250 nan 0.000 0.431 4 A N 1.321 124.273 122.820 0.221 0.000 2.566 4 A HA 0.851 5.171 4.320 0.000 0.000 0.292 4 A C -1.616 176.186 177.584 0.363 0.000 1.112 4 A CA -0.750 51.409 52.037 0.202 0.000 0.707 4 A CB 2.125 21.152 19.000 0.045 0.000 1.302 4 A HN 0.395 nan 8.150 nan 0.000 0.409 5 V N -0.755 119.317 119.914 0.263 0.000 3.087 5 V HA 0.726 4.846 4.120 0.000 0.000 0.306 5 V C -1.474 174.715 176.094 0.159 0.000 1.187 5 V CA -0.283 62.131 62.300 0.191 0.000 0.999 5 V CB 1.831 33.714 31.823 0.100 0.000 1.049 5 V HN 1.738 nan 8.190 nan 0.000 0.431 6 C N 4.850 124.211 119.300 0.103 0.000 2.701 6 C HA 0.785 5.245 4.460 0.000 0.000 0.336 6 C C -1.074 173.923 174.990 0.012 0.000 1.123 6 C CA -0.285 58.792 59.018 0.097 0.000 1.326 6 C CB 0.935 28.812 27.740 0.229 0.000 1.833 6 C HN 0.846 nan 8.230 nan 0.000 0.473 7 V N 7.086 127.004 119.914 0.007 0.000 2.384 7 V HA 0.462 4.582 4.120 0.000 0.000 0.287 7 V C -0.142 175.953 176.094 0.003 0.000 1.020 7 V CA -0.281 62.014 62.300 -0.009 0.000 0.850 7 V CB 1.438 33.256 31.823 -0.009 0.000 0.987 7 V HN 0.743 nan 8.190 nan 0.000 0.436 8 L N 5.746 126.971 121.223 0.004 0.000 2.289 8 L HA 0.647 4.987 4.340 0.000 0.000 0.285 8 L C -0.000 176.864 176.870 -0.009 0.000 1.049 8 L CA -0.222 54.620 54.840 0.004 0.000 0.804 8 L CB 0.988 43.058 42.059 0.019 0.000 1.195 8 L HN 0.540 nan 8.230 nan 0.000 0.428 9 K N 1.267 121.658 120.400 -0.014 0.000 2.532 9 K HA 0.822 5.143 4.320 0.000 0.000 0.265 9 K C -0.457 176.130 176.600 -0.022 0.000 0.948 9 K CA -0.711 55.566 56.287 -0.017 0.000 0.842 9 K CB 2.670 35.162 32.500 -0.013 0.000 1.392 9 K HN 0.724 nan 8.250 nan 0.000 0.436 10 G N -0.113 108.674 108.800 -0.022 0.000 2.846 10 G HA2 0.158 4.118 3.960 0.000 0.000 0.299 10 G HA3 0.158 4.118 3.960 0.000 0.000 0.299 10 G C -0.775 174.115 174.900 -0.017 0.000 1.242 10 G CA -0.425 44.661 45.100 -0.023 0.000 0.800 10 G HN 0.509 nan 8.290 nan 0.000 0.538 11 D N -0.156 120.235 120.400 -0.014 0.000 2.349 11 D HA 0.198 4.838 4.640 0.000 0.000 0.215 11 D C 1.319 177.614 176.300 -0.008 0.000 1.016 11 D CA 0.891 54.886 54.000 -0.009 0.000 0.870 11 D CB 0.789 41.585 40.800 -0.006 0.000 0.917 11 D HN 0.432 nan 8.370 nan 0.000 0.524 12 G N 0.871 109.664 108.800 -0.011 0.000 3.122 12 G HA2 0.335 4.295 3.960 0.000 0.000 0.180 12 G HA3 0.335 4.295 3.960 0.000 0.000 0.180 12 G C -1.737 173.154 174.900 -0.014 0.000 1.279 12 G CA -0.579 44.515 45.100 -0.010 0.000 0.987 12 G HN -0.133 nan 8.290 nan 0.000 0.589 13 P HA 0.133 nan 4.420 nan 0.000 0.245 13 P C 0.233 177.515 177.300 -0.029 0.000 1.206 13 P CA 0.012 63.100 63.100 -0.019 0.000 0.781 13 P CB 0.221 31.910 31.700 -0.018 0.000 0.994 14 V N 3.201 123.092 119.914 -0.038 0.000 2.479 14 V HA 0.087 4.207 4.120 0.000 0.000 0.281 14 V C 0.672 176.741 176.094 -0.041 0.000 1.031 14 V CA 0.348 62.616 62.300 -0.054 0.000 1.038 14 V CB 0.031 31.809 31.823 -0.075 0.000 0.981 14 V HN 0.290 nan 8.190 nan 0.000 0.478 15 Q N 4.117 123.892 119.800 -0.040 0.000 2.511 15 Q HA 0.880 5.221 4.340 0.000 0.000 0.289 15 Q C -0.454 175.528 176.000 -0.030 0.000 1.021 15 Q CA -0.900 54.885 55.803 -0.029 0.000 0.785 15 Q CB 2.998 31.723 28.738 -0.022 0.000 1.472 15 Q HN 0.763 nan 8.270 nan 0.000 0.411 16 G N 0.048 108.835 108.800 -0.022 0.000 2.451 16 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 16 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 16 G C -1.633 173.249 174.900 -0.030 0.000 1.427 16 G CA -0.517 44.567 45.100 -0.026 0.000 0.792 16 G HN 0.479 nan 8.290 nan 0.000 0.498 17 T N 1.296 115.819 114.554 -0.052 0.000 2.840 17 T HA 0.572 4.922 4.350 0.000 0.000 0.287 17 T C -0.438 174.147 174.700 -0.191 0.000 0.991 17 T CA -0.378 61.652 62.100 -0.117 0.000 0.964 17 T CB 1.013 69.812 68.868 -0.116 0.000 0.954 17 T HN 0.414 nan 8.240 nan 0.000 0.438 18 I N 3.807 124.242 120.570 -0.225 0.000 2.441 18 I HA 0.404 4.574 4.170 0.000 0.000 0.295 18 I C 0.144 175.954 176.117 -0.512 0.000 0.994 18 I CA -0.797 60.334 61.300 -0.283 0.000 1.144 18 I CB 1.521 39.445 38.000 -0.127 0.000 1.314 18 I HN 0.615 nan 8.210 nan 0.000 0.445 19 H N 5.534 124.449 119.070 -0.260 0.000 2.529 19 H HA 0.559 5.115 4.556 0.000 0.000 0.348 19 H C -1.242 173.844 175.328 -0.403 0.000 1.152 19 H CA -0.362 55.585 56.048 -0.169 0.000 1.202 19 H CB 2.151 31.878 29.762 -0.058 0.000 1.562 19 H HN 0.271 nan 8.280 nan 0.000 0.515 20 F N 0.520 120.569 119.950 0.166 0.000 2.540 20 F HA 0.324 4.851 4.527 0.000 0.000 0.317 20 F C 0.275 176.131 175.800 0.094 0.000 1.104 20 F CA -0.699 57.367 58.000 0.111 0.000 0.913 20 F CB 2.302 41.348 39.000 0.076 0.000 1.170 20 F HN 0.458 nan 8.300 nan 0.000 0.450 21 E N 1.495 121.835 120.200 0.233 0.000 2.290 21 E HA 0.698 5.048 4.350 0.000 0.000 0.274 21 E C -1.559 175.113 176.600 0.120 0.000 0.889 21 E CA -0.943 55.546 56.400 0.149 0.000 0.760 21 E CB 1.848 31.604 29.700 0.093 0.000 1.206 21 E HN 0.773 nan 8.360 nan 0.000 0.419 22 A N 4.898 127.777 122.820 0.099 0.000 2.347 22 A HA 0.316 4.636 4.320 0.000 0.000 0.287 22 A C -0.451 177.166 177.584 0.056 0.000 1.199 22 A CA -0.121 51.961 52.037 0.076 0.000 0.851 22 A CB 0.171 19.211 19.000 0.066 0.000 1.118 22 A HN 0.470 nan 8.150 nan 0.000 0.525 23 K N 2.941 123.370 120.400 0.049 0.000 2.507 23 K HA 0.516 4.836 4.320 0.000 0.000 0.253 23 K C 0.774 177.391 176.600 0.029 0.000 0.969 23 K CA 0.239 56.547 56.287 0.035 0.000 0.908 23 K CB 1.525 34.043 32.500 0.030 0.000 1.127 23 K HN 1.299 nan 8.250 nan 0.000 0.437 24 G N 3.156 111.971 108.800 0.024 0.000 2.536 24 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 24 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 24 G C 0.065 174.978 174.900 0.022 0.000 1.152 24 G CA 0.161 45.273 45.100 0.020 0.000 0.970 24 G HN 0.659 nan 8.290 nan 0.000 0.549 25 D N 1.024 121.434 120.400 0.017 0.000 2.363 25 D HA 0.309 4.950 4.640 0.000 0.000 0.214 25 D C 0.966 177.276 176.300 0.017 0.000 1.093 25 D CA 1.188 55.197 54.000 0.015 0.000 0.837 25 D CB 0.799 41.603 40.800 0.006 0.000 0.948 25 D HN 0.401 nan 8.370 nan 0.000 0.507 26 T N -0.407 114.162 114.554 0.025 0.000 2.883 26 T HA 0.499 4.849 4.350 0.000 0.000 0.284 26 T C -1.025 173.708 174.700 0.055 0.000 1.041 26 T CA -0.556 61.563 62.100 0.031 0.000 1.007 26 T CB 2.003 70.886 68.868 0.025 0.000 1.220 26 T HN -0.329 nan 8.240 nan 0.000 0.552 27 V N 2.211 122.169 119.914 0.074 0.000 2.487 27 V HA 0.536 4.656 4.120 0.000 0.000 0.298 27 V C -0.405 175.757 176.094 0.114 0.000 1.028 27 V CA -0.729 61.640 62.300 0.114 0.000 0.860 27 V CB 1.708 33.626 31.823 0.157 0.000 0.991 27 V HN 0.696 nan 8.190 nan 0.000 0.427 28 V N 5.665 125.641 119.914 0.104 0.000 2.407 28 V HA 0.425 4.546 4.120 0.000 0.000 0.278 28 V C -0.110 176.022 176.094 0.063 0.000 1.037 28 V CA -0.464 61.880 62.300 0.072 0.000 0.900 28 V CB 1.782 33.633 31.823 0.047 0.000 0.983 28 V HN 0.622 nan 8.190 nan 0.000 0.459 29 V N 5.018 124.946 119.914 0.024 0.000 2.357 29 V HA 0.681 4.801 4.120 0.000 0.000 0.284 29 V C 0.280 176.326 176.094 -0.080 0.000 1.018 29 V CA -0.261 61.980 62.300 -0.100 0.000 0.841 29 V CB 1.506 33.323 31.823 -0.010 0.000 0.991 29 V HN 1.056 nan 8.190 nan 0.000 0.437 30 T N 1.140 115.627 114.554 -0.111 0.000 2.865 30 T HA 1.002 5.352 4.350 0.000 0.000 0.294 30 T C -0.037 174.645 174.700 -0.030 0.000 1.119 30 T CA -0.163 61.909 62.100 -0.046 0.000 1.007 30 T CB 2.302 71.167 68.868 -0.006 0.000 1.225 30 T HN 1.577 nan 8.240 nan 0.000 0.515 31 G N 0.222 109.017 108.800 -0.008 0.000 2.320 31 G HA2 0.489 4.449 3.960 0.000 0.000 0.274 31 G HA3 0.489 4.449 3.960 0.000 0.000 0.274 31 G C -0.858 174.015 174.900 -0.046 0.000 1.324 31 G CA -0.026 45.077 45.100 0.005 0.000 0.957 31 G HN 2.095 nan 8.290 nan 0.000 0.481 32 S N -1.457 114.210 115.700 -0.055 0.000 2.565 32 S HA 0.808 5.278 4.470 0.000 0.000 0.269 32 S C -1.230 173.325 174.600 -0.075 0.000 1.153 32 S CA -0.734 57.423 58.200 -0.072 0.000 0.835 32 S CB 1.873 65.047 63.200 -0.044 0.000 1.122 32 S HN 1.294 nan 8.310 nan 0.000 0.462 33 I N 1.849 122.364 120.570 -0.090 0.000 2.569 33 I HA 0.578 4.748 4.170 0.000 0.000 0.290 33 I C -0.082 175.987 176.117 -0.080 0.000 1.088 33 I CA -0.556 60.693 61.300 -0.086 0.000 1.047 33 I CB 2.646 40.576 38.000 -0.116 0.000 1.237 33 I HN 0.971 nan 8.210 nan 0.000 0.421 34 T N 0.414 114.929 114.554 -0.065 0.000 2.940 34 T HA 0.714 5.065 4.350 0.000 0.000 0.288 34 T C 0.789 175.451 174.700 -0.064 0.000 1.045 34 T CA -0.050 62.016 62.100 -0.056 0.000 1.018 34 T CB 1.800 70.646 68.868 -0.037 0.000 1.151 34 T HN 1.168 nan 8.240 nan 0.000 0.529 35 G N 0.131 108.900 108.800 -0.052 0.000 2.159 35 G HA2 -0.184 3.777 3.960 0.000 0.000 0.256 35 G HA3 -0.184 3.777 3.960 0.000 0.000 0.256 35 G C -0.087 174.772 174.900 -0.069 0.000 0.977 35 G CA 0.286 45.356 45.100 -0.049 0.000 0.652 35 G HN 0.856 nan 8.290 nan 0.000 0.531 36 L N 1.159 122.322 121.223 -0.101 0.000 2.416 36 L HA 0.626 4.966 4.340 0.000 0.000 0.262 36 L C 1.515 178.375 176.870 -0.017 0.000 1.093 36 L CA -0.284 54.460 54.840 -0.160 0.000 0.801 36 L CB 1.062 42.930 42.059 -0.319 0.000 1.191 36 L HN 0.332 nan 8.230 nan 0.000 0.459 37 T N -2.159 112.446 114.554 0.085 0.000 2.904 37 T HA 0.154 4.505 4.350 0.000 0.000 0.290 37 T C -0.050 174.797 174.700 0.245 0.000 1.018 37 T CA -0.804 61.395 62.100 0.165 0.000 1.075 37 T CB 1.126 70.101 68.868 0.178 0.000 0.986 37 T HN 0.627 nan 8.240 nan 0.000 0.523 38 E N 0.774 121.047 120.200 0.122 0.000 2.442 38 E HA 0.400 4.750 4.350 0.000 0.000 0.262 38 E C 0.714 177.349 176.600 0.059 0.000 1.004 38 E CA 0.713 57.165 56.400 0.086 0.000 0.928 38 E CB -0.427 29.298 29.700 0.041 0.000 0.937 38 E HN 1.182 nan 8.360 nan 0.000 0.446 39 G N 3.445 112.263 108.800 0.031 0.000 2.422 39 G HA2 -0.150 3.810 3.960 0.000 0.000 0.607 39 G HA3 -0.150 3.810 3.960 0.000 0.000 0.607 39 G C -1.318 173.520 174.900 -0.104 0.000 1.270 39 G CA -0.430 44.639 45.100 -0.052 0.000 0.992 39 G HN 0.618 nan 8.290 nan 0.000 0.499 40 D N 0.998 121.295 120.400 -0.172 0.000 2.345 40 D HA 0.594 5.234 4.640 0.000 0.000 0.247 40 D C 0.170 176.241 176.300 -0.382 0.000 1.108 40 D CA 0.454 54.361 54.000 -0.156 0.000 0.894 40 D CB 0.470 41.228 40.800 -0.069 0.000 1.203 40 D HN 0.430 nan 8.370 nan 0.000 0.430 41 H N -0.022 119.070 119.070 0.036 0.000 2.759 41 H HA 0.371 4.928 4.556 0.001 0.000 0.354 41 H C 0.366 175.750 175.328 0.093 0.000 1.074 41 H CA -0.837 55.251 56.048 0.067 0.000 1.226 41 H CB 1.797 31.590 29.762 0.051 0.000 1.648 41 H HN 0.428 nan 8.280 nan 0.000 0.529 42 G N 1.762 110.682 108.800 0.199 0.000 2.353 42 G HA2 0.161 4.121 3.960 0.000 0.000 0.239 42 G HA3 0.161 4.121 3.960 0.000 0.000 0.239 42 G C -0.907 174.018 174.900 0.042 0.000 1.295 42 G CA 0.146 45.299 45.100 0.088 0.000 0.884 42 G HN 0.375 nan 8.290 nan 0.000 0.537 43 F N 3.252 123.007 119.950 -0.326 0.000 2.610 43 F HA 0.486 5.013 4.527 -0.000 0.000 0.355 43 F C -0.243 175.497 175.800 -0.101 0.000 1.140 43 F CA -1.028 56.879 58.000 -0.156 0.000 1.037 43 F CB 0.921 39.917 39.000 -0.006 0.000 1.287 43 F HN 0.628 nan 8.300 nan 0.000 0.457 44 H N 2.623 121.682 119.070 -0.019 0.000 2.928 44 H HA 0.685 5.241 4.556 -0.000 0.000 0.371 44 H C -1.234 174.037 175.328 -0.094 0.000 1.186 44 H CA -1.569 54.409 56.048 -0.118 0.000 1.134 44 H CB 2.220 31.866 29.762 -0.192 0.000 1.824 44 H HN 0.179 nan 8.280 nan 0.000 0.554 45 V N 2.565 122.495 119.914 0.027 0.000 2.364 45 V HA 0.103 4.223 4.120 0.000 0.000 0.272 45 V C 0.132 176.279 176.094 0.089 0.000 1.036 45 V CA -0.478 61.856 62.300 0.057 0.000 0.880 45 V CB 0.240 32.101 31.823 0.063 0.000 0.991 45 V HN 0.698 nan 8.190 nan 0.000 0.460 46 H N 3.026 122.131 119.070 0.058 0.000 2.482 46 H HA 0.190 4.746 4.556 0.000 0.000 0.344 46 H C 0.731 176.016 175.328 -0.071 0.000 1.151 46 H CA -0.300 55.801 56.048 0.088 0.000 1.300 46 H CB 2.133 31.970 29.762 0.124 0.000 1.494 46 H HN 0.676 nan 8.280 nan 0.000 0.542 47 Q N 1.981 121.711 119.800 -0.116 0.000 2.061 47 Q HA -0.100 4.241 4.340 0.000 0.000 0.204 47 Q C -0.401 175.266 176.000 -0.555 0.000 0.984 47 Q CA 1.442 56.977 55.803 -0.446 0.000 0.846 47 Q CB 0.245 28.499 28.738 -0.808 0.000 0.902 47 Q HN 0.328 nan 8.270 nan 0.000 0.421 48 F N -1.097 118.859 119.950 0.009 0.000 2.422 48 F HA 0.426 4.953 4.527 0.000 0.000 0.333 48 F C 0.918 176.698 175.800 -0.033 0.000 1.095 48 F CA -0.945 57.040 58.000 -0.025 0.000 1.038 48 F CB 1.442 40.439 39.000 -0.004 0.000 1.156 48 F HN -0.083 nan 8.300 nan 0.000 0.483 49 G N 1.079 109.963 108.800 0.140 0.000 3.709 49 G HA2 0.079 4.039 3.960 0.000 0.000 0.272 49 G HA3 0.079 4.039 3.960 0.000 0.000 0.272 49 G C -0.747 174.188 174.900 0.057 0.000 1.259 49 G CA -0.166 44.964 45.100 0.049 0.000 1.512 49 G HN 0.498 nan 8.290 nan 0.000 0.625 50 D N 0.219 120.673 120.400 0.092 0.000 2.392 50 D HA 0.140 4.780 4.640 0.000 0.000 0.228 50 D C 0.272 176.590 176.300 0.030 0.000 1.074 50 D CA -0.479 53.546 54.000 0.042 0.000 0.838 50 D CB 0.543 41.356 40.800 0.022 0.000 1.067 50 D HN 0.106 nan 8.370 nan 0.000 0.511 51 N N 2.067 120.772 118.700 0.009 0.000 2.273 51 N HA -0.033 4.707 4.740 0.000 0.000 0.231 51 N C 1.234 176.741 175.510 -0.004 0.000 1.134 51 N CA 0.103 53.154 53.050 0.002 0.000 0.856 51 N CB 0.723 39.209 38.487 -0.003 0.000 1.068 51 N HN 0.505 nan 8.380 nan 0.000 0.510 52 T N -2.077 112.473 114.554 -0.007 0.000 2.867 52 T HA -0.137 4.213 4.350 0.000 0.000 0.268 52 T C 1.304 175.999 174.700 -0.009 0.000 1.057 52 T CA 1.080 63.173 62.100 -0.012 0.000 1.136 52 T CB 0.054 68.910 68.868 -0.020 0.000 0.874 52 T HN 0.047 nan 8.240 nan 0.000 0.466 53 Q N 0.822 120.618 119.800 -0.006 0.000 2.354 53 Q HA 0.495 4.835 4.340 0.000 0.000 0.372 53 Q C 0.823 176.821 176.000 -0.003 0.000 0.923 53 Q CA 0.186 55.987 55.803 -0.003 0.000 1.123 53 Q CB 0.041 28.779 28.738 -0.001 0.000 1.298 53 Q HN 0.729 nan 8.270 nan 0.000 0.419 54 G N -0.313 108.483 108.800 -0.006 0.000 2.552 54 G HA2 -0.364 3.596 3.960 0.000 0.000 0.265 54 G HA3 -0.364 3.596 3.960 0.000 0.000 0.265 54 G C 0.773 175.664 174.900 -0.016 0.000 1.234 54 G CA -0.158 44.936 45.100 -0.011 0.000 0.944 54 G HN 0.459 nan 8.290 nan 0.000 0.568 55 c N 0.396 118.978 118.600 -0.030 0.000 2.456 55 c HA 0.168 4.738 4.570 0.000 0.000 0.279 55 c C 3.081 177.144 174.090 -0.044 0.000 1.427 55 c CA 1.653 57.949 56.329 -0.056 0.000 1.778 55 c CB -1.561 40.891 42.510 -0.096 0.000 1.842 55 c HN 0.821 nan 8.230 nan 0.000 0.531 56 T N 1.643 116.190 114.554 -0.012 0.000 2.788 56 T HA -0.133 4.217 4.350 0.000 0.000 0.268 56 T C 1.883 176.611 174.700 0.046 0.000 1.044 56 T CA 1.980 64.089 62.100 0.015 0.000 1.139 56 T CB -0.296 68.583 68.868 0.018 0.000 0.867 56 T HN 0.767 nan 8.240 nan 0.000 0.454 57 S N 1.303 117.028 115.700 0.041 0.000 2.607 57 S HA 0.300 4.770 4.470 0.000 0.000 0.224 57 S C 2.136 176.822 174.600 0.143 0.000 0.969 57 S CA 0.388 58.627 58.200 0.065 0.000 0.927 57 S CB -0.299 62.914 63.200 0.022 0.000 0.772 57 S HN 0.476 nan 8.310 nan 0.000 0.533 58 A N 1.572 124.470 122.820 0.131 0.000 2.121 58 A HA 0.469 4.789 4.320 0.000 0.000 0.218 58 A C 1.616 179.384 177.584 0.308 0.000 1.154 58 A CA 0.793 52.941 52.037 0.186 0.000 0.679 58 A CB -1.246 17.790 19.000 0.060 0.000 0.795 58 A HN 1.415 nan 8.150 nan 0.000 0.458 59 G N -1.122 107.866 108.800 0.313 0.000 2.632 59 G HA2 -0.133 3.827 3.960 0.000 0.000 0.224 59 G HA3 -0.133 3.827 3.960 0.000 0.000 0.224 59 G C -2.549 172.525 174.900 0.290 0.000 1.341 59 G CA -0.211 45.085 45.100 0.327 0.000 0.880 59 G HN 0.511 nan 8.290 nan 0.000 0.566 60 P HA 0.308 nan 4.420 nan 0.000 0.302 60 P C -0.191 176.997 177.300 -0.188 0.000 1.307 60 P CA -0.467 62.602 63.100 -0.051 0.000 0.754 60 P CB 0.388 32.013 31.700 -0.126 0.000 1.298 61 H N -1.256 117.537 119.070 -0.462 0.000 2.815 61 H HA 0.072 4.628 4.556 0.000 0.000 0.350 61 H C 0.068 175.212 175.328 -0.306 0.000 1.080 61 H CA -0.693 55.052 56.048 -0.504 0.000 1.433 61 H CB 0.003 29.460 29.762 -0.508 0.000 1.432 61 H HN 0.258 nan 8.280 nan 0.000 0.592 62 F N 3.520 123.352 119.950 -0.196 0.000 2.590 62 F HA -0.036 4.491 4.527 0.000 0.000 0.389 62 F C 0.060 175.780 175.800 -0.135 0.000 1.049 62 F CA -0.336 57.556 58.000 -0.180 0.000 1.199 62 F CB -0.195 38.730 39.000 -0.126 0.000 1.058 62 F HN 0.500 nan 8.300 nan 0.000 0.556 63 N N 7.991 126.511 118.700 -0.300 0.000 2.716 63 N HA 0.298 5.038 4.740 0.000 0.000 0.245 63 N C -2.175 173.183 175.510 -0.253 0.000 1.495 63 N CA -1.337 51.530 53.050 -0.305 0.000 0.759 63 N CB 0.681 39.016 38.487 -0.253 0.000 1.261 63 N HN 0.258 nan 8.380 nan 0.000 0.515 64 P HA -0.004 nan 4.420 nan 0.000 0.226 64 P C 0.797 178.025 177.300 -0.120 0.000 1.153 64 P CA 0.660 63.623 63.100 -0.228 0.000 0.777 64 P CB 0.624 32.126 31.700 -0.330 0.000 0.794 65 L N -0.892 120.282 121.223 -0.082 0.000 2.628 65 L HA 0.166 4.506 4.340 0.000 0.000 0.229 65 L C 0.386 177.251 176.870 -0.008 0.000 1.137 65 L CA -0.079 54.751 54.840 -0.016 0.000 0.909 65 L CB -0.560 41.511 42.059 0.020 0.000 1.137 65 L HN -0.184 nan 8.230 nan 0.000 0.470 66 S N 0.582 116.276 115.700 -0.012 0.000 3.628 66 S HA -0.175 4.295 4.470 0.000 0.000 0.373 66 S C 0.295 174.918 174.600 0.039 0.000 0.968 66 S CA 0.914 59.121 58.200 0.011 0.000 1.215 66 S CB -1.263 61.938 63.200 0.003 0.000 0.912 66 S HN 0.453 nan 8.310 nan 0.000 0.495 67 K N 0.302 120.746 120.400 0.073 0.000 2.267 67 K HA 0.513 4.833 4.320 0.000 0.000 0.236 67 K C 0.418 177.068 176.600 0.084 0.000 1.030 67 K CA -0.936 55.380 56.287 0.048 0.000 0.930 67 K CB 0.989 33.492 32.500 0.005 0.000 1.182 67 K HN 0.085 nan 8.250 nan 0.000 0.474 68 K N 0.451 120.831 120.400 -0.034 0.000 2.098 68 K HA 0.129 4.449 4.320 0.000 0.000 0.244 68 K C -0.290 176.047 176.600 -0.439 0.000 1.014 68 K CA -0.482 55.754 56.287 -0.085 0.000 0.917 68 K CB 0.580 33.052 32.500 -0.047 0.000 1.072 68 K HN 0.442 nan 8.250 nan 0.000 0.477 69 H N -0.900 117.793 119.070 -0.629 0.000 2.771 69 H HA 0.321 4.877 4.556 -0.000 0.000 0.364 69 H C 0.073 175.198 175.328 -0.339 0.000 1.133 69 H CA 1.231 56.844 56.048 -0.724 0.000 1.423 69 H CB 0.638 30.228 29.762 -0.286 0.000 1.425 69 H HN 0.634 nan 8.280 nan 0.000 0.606 70 G N 1.209 109.520 108.800 -0.815 0.000 2.634 70 G HA2 0.465 4.425 3.960 0.000 0.000 0.309 70 G HA3 0.465 4.425 3.960 0.000 0.000 0.309 70 G C -0.533 174.108 174.900 -0.431 0.000 1.299 70 G CA -0.486 44.357 45.100 -0.428 0.000 0.798 70 G HN 0.888 nan 8.290 nan 0.000 0.490 71 G N -0.721 107.958 108.800 -0.202 0.000 2.504 71 G HA2 0.553 4.513 3.960 0.000 0.000 0.288 71 G HA3 0.553 4.513 3.960 0.000 0.000 0.288 71 G C -1.049 173.795 174.900 -0.094 0.000 1.182 71 G CA -0.922 44.114 45.100 -0.107 0.000 0.894 71 G HN 0.324 nan 8.290 nan 0.000 0.521 72 P HA -0.076 nan 4.420 nan 0.000 0.219 72 P C 1.168 178.450 177.300 -0.029 0.000 1.146 72 P CA 1.260 64.348 63.100 -0.019 0.000 0.808 72 P CB 0.287 32.003 31.700 0.027 0.000 0.779 73 K N -1.083 119.300 120.400 -0.028 0.000 2.426 73 K HA 0.055 4.375 4.320 0.000 0.000 0.193 73 K C 0.300 176.876 176.600 -0.040 0.000 1.028 73 K CA 0.046 56.316 56.287 -0.028 0.000 1.047 73 K CB -0.029 32.461 32.500 -0.017 0.000 0.821 73 K HN 0.216 nan 8.250 nan 0.000 0.513 74 D N 0.886 121.252 120.400 -0.057 0.000 2.354 74 D HA -0.029 4.611 4.640 0.000 0.000 0.247 74 D C 1.007 177.266 176.300 -0.067 0.000 1.138 74 D CA 0.047 54.009 54.000 -0.063 0.000 0.958 74 D CB 1.344 42.093 40.800 -0.085 0.000 1.144 74 D HN -0.085 nan 8.370 nan 0.000 0.458 75 E N 0.433 120.597 120.200 -0.060 0.000 2.076 75 E HA -0.140 4.210 4.350 0.000 0.000 0.190 75 E C 0.095 176.654 176.600 -0.068 0.000 0.979 75 E CA 0.840 57.205 56.400 -0.057 0.000 0.807 75 E CB 0.120 29.794 29.700 -0.044 0.000 0.761 75 E HN 0.365 nan 8.360 nan 0.000 0.454 76 E N 0.953 121.108 120.200 -0.075 0.000 2.001 76 E HA 0.196 4.546 4.350 0.000 0.000 0.279 76 E C -0.792 175.721 176.600 -0.144 0.000 1.045 76 E CA -0.305 56.041 56.400 -0.089 0.000 0.833 76 E CB 0.022 29.677 29.700 -0.074 0.000 1.077 76 E HN 0.214 nan 8.360 nan 0.000 0.397 77 R N 2.022 122.426 120.500 -0.160 0.000 2.716 77 R HA 0.456 4.796 4.340 0.000 0.000 0.271 77 R C -0.904 175.287 176.300 -0.183 0.000 1.028 77 R CA -0.969 54.982 56.100 -0.248 0.000 0.883 77 R CB 0.741 30.919 30.300 -0.203 0.000 1.250 77 R HN 0.364 nan 8.270 nan 0.000 0.465 78 H N -0.420 118.568 119.070 -0.136 0.000 2.505 78 H HA 0.163 4.719 4.556 0.000 0.000 0.351 78 H C 1.076 176.317 175.328 -0.146 0.000 1.151 78 H CA -0.754 55.226 56.048 -0.114 0.000 1.339 78 H CB 1.893 31.624 29.762 -0.052 0.000 1.483 78 H HN 0.281 nan 8.280 nan 0.000 0.558 79 V N 2.115 121.988 119.914 -0.068 0.000 2.469 79 V HA -0.226 3.895 4.120 0.000 0.000 0.251 79 V C 2.277 178.359 176.094 -0.020 0.000 1.064 79 V CA 2.351 64.587 62.300 -0.108 0.000 1.066 79 V CB -0.752 30.891 31.823 -0.299 0.000 0.667 79 V HN 1.074 nan 8.190 nan 0.000 0.461 80 G N -0.701 108.099 108.800 0.001 0.000 2.679 80 G HA2 -0.101 3.859 3.960 0.000 0.000 0.212 80 G HA3 -0.101 3.859 3.960 0.000 0.000 0.212 80 G C 0.307 175.167 174.900 -0.067 0.000 1.137 80 G CA 0.016 45.125 45.100 0.016 0.000 0.787 80 G HN 0.473 nan 8.290 nan 0.000 0.534 81 D N 0.900 121.258 120.400 -0.070 0.000 2.416 81 D HA 0.162 4.802 4.640 0.000 0.000 0.240 81 D C 1.062 177.392 176.300 0.049 0.000 1.250 81 D CA 0.067 54.024 54.000 -0.071 0.000 0.967 81 D CB 0.959 41.620 40.800 -0.232 0.000 1.059 81 D HN 0.155 nan 8.370 nan 0.000 0.512 82 L N 1.279 122.608 121.223 0.176 0.000 2.685 82 L HA 0.230 4.570 4.340 0.000 0.000 0.233 82 L C 1.537 178.560 176.870 0.256 0.000 1.173 82 L CA -0.314 54.649 54.840 0.204 0.000 0.961 82 L CB -0.410 41.789 42.059 0.233 0.000 1.217 82 L HN 0.494 nan 8.230 nan 0.000 0.478 83 G N 0.941 109.890 108.800 0.249 0.000 2.512 83 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 83 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 83 G C -0.293 174.752 174.900 0.242 0.000 1.199 83 G CA -0.456 44.774 45.100 0.216 0.000 0.941 83 G HN 0.308 nan 8.290 nan 0.000 0.569 84 N N -0.197 118.601 118.700 0.163 0.000 2.292 84 N HA 0.635 5.375 4.740 0.000 0.000 0.303 84 N C -0.024 175.518 175.510 0.054 0.000 1.140 84 N CA 0.234 53.360 53.050 0.126 0.000 0.788 84 N CB 2.212 40.746 38.487 0.079 0.000 1.361 84 N HN 1.229 nan 8.380 nan 0.000 0.489 85 V N -1.479 118.438 119.914 0.004 0.000 2.769 85 V HA 0.714 4.834 4.120 0.000 0.000 0.312 85 V C 0.044 176.138 176.094 -0.001 0.000 1.058 85 V CA -0.471 61.763 62.300 -0.109 0.000 0.952 85 V CB 1.606 33.227 31.823 -0.337 0.000 1.019 85 V HN 0.549 nan 8.190 nan 0.000 0.445 86 T N 3.168 117.715 114.554 -0.013 0.000 2.791 86 T HA 0.746 5.097 4.350 0.000 0.000 0.288 86 T C 0.092 174.815 174.700 0.037 0.000 0.999 86 T CA 0.071 62.187 62.100 0.026 0.000 0.952 86 T CB 1.205 70.073 68.868 0.000 0.000 0.938 86 T HN 1.304 nan 8.240 nan 0.000 0.444 87 A N 3.480 126.360 122.820 0.102 0.000 2.327 87 A HA 0.609 4.929 4.320 0.000 0.000 0.283 87 A C 0.421 178.030 177.584 0.041 0.000 1.127 87 A CA -0.808 51.270 52.037 0.067 0.000 0.810 87 A CB 0.226 19.296 19.000 0.117 0.000 1.066 87 A HN 0.866 nan 8.150 nan 0.000 0.492 88 D N 1.155 121.564 120.400 0.016 0.000 2.447 88 D HA 0.142 4.782 4.640 0.000 0.000 0.265 88 D C 0.920 177.229 176.300 0.015 0.000 1.250 88 D CA -0.458 53.548 54.000 0.010 0.000 1.046 88 D CB 0.340 41.140 40.800 -0.000 0.000 1.095 88 D HN 0.336 nan 8.370 nan 0.000 0.555 89 K N -0.677 119.728 120.400 0.010 0.000 2.113 89 K HA -0.128 4.192 4.320 0.000 0.000 0.208 89 K C 1.058 177.664 176.600 0.009 0.000 1.047 89 K CA 1.418 57.711 56.287 0.010 0.000 0.928 89 K CB -0.270 32.234 32.500 0.006 0.000 0.716 89 K HN 0.347 nan 8.250 nan 0.000 0.446 90 N N -0.520 118.183 118.700 0.005 0.000 2.461 90 N HA 0.057 4.797 4.740 0.000 0.000 0.188 90 N C 0.620 176.128 175.510 -0.002 0.000 1.134 90 N CA 0.999 54.049 53.050 0.001 0.000 0.878 90 N CB 0.721 39.205 38.487 -0.004 0.000 0.972 90 N HN 0.432 nan 8.380 nan 0.000 0.456 91 G N 0.034 108.836 108.800 0.003 0.000 2.143 91 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 91 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 91 G C -0.156 174.729 174.900 -0.025 0.000 0.981 91 G CA 0.119 45.216 45.100 -0.005 0.000 0.665 91 G HN 0.204 nan 8.290 nan 0.000 0.528 92 V N 0.772 120.673 119.914 -0.021 0.000 2.394 92 V HA 0.778 4.898 4.120 0.000 0.000 0.282 92 V C 0.585 176.657 176.094 -0.037 0.000 1.031 92 V CA -0.089 62.191 62.300 -0.034 0.000 0.881 92 V CB 1.529 33.336 31.823 -0.027 0.000 0.982 92 V HN 1.127 nan 8.190 nan 0.000 0.451 93 A N 6.536 129.319 122.820 -0.062 0.000 2.318 93 A HA 0.827 5.148 4.320 0.000 0.000 0.324 93 A C -0.736 176.788 177.584 -0.100 0.000 1.170 93 A CA -0.554 51.437 52.037 -0.077 0.000 0.810 93 A CB 0.700 19.637 19.000 -0.105 0.000 1.198 93 A HN 0.594 nan 8.150 nan 0.000 0.484 94 I N 2.967 123.482 120.570 -0.090 0.000 2.359 94 I HA 0.315 4.485 4.170 0.000 0.000 0.294 94 I C -0.089 175.951 176.117 -0.127 0.000 0.987 94 I CA -0.585 60.661 61.300 -0.090 0.000 1.225 94 I CB 1.288 39.253 38.000 -0.058 0.000 1.366 94 I HN 0.297 nan 8.210 nan 0.000 0.466 95 V N 5.513 125.338 119.914 -0.148 0.000 2.394 95 V HA 0.390 4.510 4.120 0.000 0.000 0.282 95 V C -0.246 175.792 176.094 -0.093 0.000 1.031 95 V CA -0.333 61.858 62.300 -0.181 0.000 0.881 95 V CB 1.682 33.354 31.823 -0.251 0.000 0.982 95 V HN 0.678 nan 8.190 nan 0.000 0.451 96 D N 4.639 125.001 120.400 -0.064 0.000 2.381 96 D HA 0.454 5.094 4.640 0.000 0.000 0.245 96 D C -0.987 175.312 176.300 -0.002 0.000 1.297 96 D CA -0.082 53.901 54.000 -0.028 0.000 0.931 96 D CB 0.696 41.482 40.800 -0.023 0.000 1.334 96 D HN 0.417 nan 8.370 nan 0.000 0.535 97 I N 1.283 121.867 120.570 0.023 0.000 2.689 97 I HA 0.516 4.686 4.170 0.000 0.000 0.299 97 I C -0.430 175.721 176.117 0.057 0.000 1.059 97 I CA -1.196 60.136 61.300 0.054 0.000 1.055 97 I CB 2.665 40.733 38.000 0.113 0.000 1.243 97 I HN -0.074 nan 8.210 nan 0.000 0.425 98 V N 3.140 123.087 119.914 0.054 0.000 2.540 98 V HA 0.425 4.545 4.120 0.000 0.000 0.302 98 V C -1.183 174.944 176.094 0.056 0.000 1.035 98 V CA -0.412 61.918 62.300 0.051 0.000 0.873 98 V CB 2.003 33.846 31.823 0.033 0.000 0.992 98 V HN 0.730 nan 8.190 nan 0.000 0.428 99 D N 4.739 125.177 120.400 0.064 0.000 2.780 99 D HA 0.590 5.230 4.640 0.000 0.000 0.242 99 D C -1.989 174.326 176.300 0.025 0.000 1.135 99 D CA -1.428 52.602 54.000 0.051 0.000 0.859 99 D CB 3.340 44.188 40.800 0.081 0.000 1.530 99 D HN 0.292 nan 8.370 nan 0.000 0.493 100 P HA 0.107 nan 4.420 nan 0.000 0.251 100 P C 0.848 178.094 177.300 -0.091 0.000 1.223 100 P CA 0.248 63.324 63.100 -0.040 0.000 0.796 100 P CB 0.731 32.403 31.700 -0.047 0.000 1.068 101 L N -0.432 120.740 121.223 -0.085 0.000 2.388 101 L HA 0.217 4.557 4.340 0.000 0.000 0.209 101 L C 1.669 178.488 176.870 -0.085 0.000 1.061 101 L CA -0.007 54.737 54.840 -0.160 0.000 0.834 101 L CB -0.220 41.760 42.059 -0.131 0.000 1.029 101 L HN -0.118 nan 8.230 nan 0.000 0.473 102 I N -2.657 117.934 120.570 0.035 0.000 3.004 102 I HA 0.352 4.522 4.170 0.000 0.000 0.287 102 I C 0.234 176.423 176.117 0.120 0.000 1.144 102 I CA 0.026 61.407 61.300 0.136 0.000 1.353 102 I CB 1.290 39.379 38.000 0.148 0.000 1.417 102 I HN -0.091 nan 8.210 nan 0.000 0.602 103 S N 2.355 118.151 115.700 0.161 0.000 2.625 103 S HA 0.547 5.017 4.470 0.000 0.000 0.271 103 S C -0.125 174.518 174.600 0.071 0.000 1.161 103 S CA -0.899 57.374 58.200 0.122 0.000 0.820 103 S CB 1.604 64.903 63.200 0.164 0.000 1.137 103 S HN 0.718 nan 8.310 nan 0.000 0.470 104 L N 2.050 123.304 121.223 0.052 0.000 2.728 104 L HA 0.385 4.725 4.340 0.000 0.000 0.238 104 L C -0.091 176.788 176.870 0.015 0.000 1.143 104 L CA -0.050 54.796 54.840 0.010 0.000 0.937 104 L CB 0.199 42.271 42.059 0.022 0.000 1.225 104 L HN 0.676 nan 8.230 nan 0.000 0.507 105 S N -1.586 114.139 115.700 0.041 0.000 2.552 105 S HA 0.788 5.259 4.470 0.000 0.000 0.272 105 S C -0.184 174.454 174.600 0.063 0.000 1.150 105 S CA -0.272 57.950 58.200 0.036 0.000 0.849 105 S CB 2.179 65.398 63.200 0.032 0.000 1.113 105 S HN 0.319 nan 8.310 nan 0.000 0.458 106 G N 1.643 110.467 108.800 0.041 0.000 2.615 106 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 106 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 106 G C 0.414 175.325 174.900 0.018 0.000 1.339 106 G CA 0.573 45.700 45.100 0.044 0.000 0.884 106 G HN 1.230 nan 8.290 nan 0.000 0.559 107 E N -1.039 119.137 120.200 -0.040 0.000 2.160 107 E HA -0.115 4.235 4.350 0.000 0.000 0.195 107 E C 1.635 178.064 176.600 -0.286 0.000 0.991 107 E CA 2.002 58.274 56.400 -0.214 0.000 0.810 107 E CB -0.156 29.322 29.700 -0.371 0.000 0.742 107 E HN 0.571 nan 8.360 nan 0.000 0.466 108 Y N 0.443 120.824 120.300 0.134 0.000 2.532 108 Y HA 0.262 4.812 4.550 0.000 0.000 0.283 108 Y C 0.605 176.660 175.900 0.258 0.000 1.181 108 Y CA -0.153 58.082 58.100 0.224 0.000 1.256 108 Y CB 0.371 38.887 38.460 0.094 0.000 1.112 108 Y HN -0.110 nan 8.280 nan 0.000 0.521 109 S N 1.429 117.240 115.700 0.184 0.000 2.549 109 S HA 0.102 4.572 4.470 0.000 0.000 0.286 109 S C 1.167 175.705 174.600 -0.104 0.000 1.314 109 S CA -0.342 57.887 58.200 0.049 0.000 1.062 109 S CB 0.132 63.318 63.200 -0.023 0.000 0.865 109 S HN 0.513 nan 8.310 nan 0.000 0.498 110 I N 3.003 123.489 120.570 -0.140 0.000 4.018 110 I HA 0.402 4.572 4.170 0.000 0.000 0.337 110 I C -0.168 175.761 176.117 -0.313 0.000 1.327 110 I CA -0.536 60.584 61.300 -0.300 0.000 1.100 110 I CB 0.067 37.916 38.000 -0.251 0.000 1.025 110 I HN 0.368 nan 8.210 nan 0.000 0.396 111 I N 3.661 124.091 120.570 -0.233 0.000 2.618 111 I HA 0.143 4.313 4.170 0.000 0.000 0.284 111 I C 1.508 177.523 176.117 -0.170 0.000 1.146 111 I CA 1.434 62.619 61.300 -0.192 0.000 1.425 111 I CB 0.138 38.066 38.000 -0.121 0.000 1.383 111 I HN 0.613 nan 8.210 nan 0.000 0.562 112 G N 6.302 115.016 108.800 -0.142 0.000 2.175 112 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 112 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 112 G C 0.560 175.388 174.900 -0.119 0.000 0.982 112 G CA -0.237 44.798 45.100 -0.108 0.000 0.641 112 G HN 0.584 nan 8.290 nan 0.000 0.527 113 R N -0.430 119.961 120.500 -0.181 0.000 2.843 113 R HA 0.721 5.061 4.340 0.000 0.000 0.232 113 R C -0.610 175.624 176.300 -0.111 0.000 1.305 113 R CA -0.309 55.681 56.100 -0.183 0.000 1.096 113 R CB 0.652 30.741 30.300 -0.352 0.000 1.455 113 R HN 0.115 nan 8.270 nan 0.000 0.520 114 T N 1.357 115.876 114.554 -0.059 0.000 2.807 114 T HA 0.304 4.654 4.350 0.000 0.000 0.279 114 T C -0.610 174.090 174.700 -0.002 0.000 0.993 114 T CA -0.601 61.488 62.100 -0.018 0.000 0.970 114 T CB 1.299 70.175 68.868 0.014 0.000 0.950 114 T HN 0.201 nan 8.240 nan 0.000 0.441 115 M N 4.244 123.834 119.600 -0.017 0.000 2.180 115 M HA 0.472 4.952 4.480 0.000 0.000 0.358 115 M C -1.155 175.108 176.300 -0.061 0.000 1.233 115 M CA -0.522 54.750 55.300 -0.047 0.000 1.114 115 M CB 0.392 32.994 32.600 0.004 0.000 1.594 115 M HN 0.358 nan 8.290 nan 0.000 0.467 116 V N 5.463 125.323 119.914 -0.090 0.000 2.540 116 V HA 0.584 4.704 4.120 0.000 0.000 0.302 116 V C -1.027 174.983 176.094 -0.140 0.000 1.035 116 V CA -0.995 61.203 62.300 -0.170 0.000 0.873 116 V CB 1.883 33.495 31.823 -0.352 0.000 0.992 116 V HN 0.621 nan 8.190 nan 0.000 0.428 117 V N 5.089 124.952 119.914 -0.084 0.000 2.398 117 V HA 0.543 4.663 4.120 0.000 0.000 0.286 117 V C -0.312 175.736 176.094 -0.077 0.000 1.026 117 V CA -0.193 62.141 62.300 0.056 0.000 0.868 117 V CB 1.105 33.002 31.823 0.123 0.000 0.982 117 V HN 0.892 nan 8.190 nan 0.000 0.443 118 H N 3.911 123.045 119.070 0.107 0.000 2.508 118 H HA 0.289 4.846 4.556 0.001 0.000 0.344 118 H C 0.709 176.164 175.328 0.211 0.000 1.192 118 H CA 0.073 56.199 56.048 0.130 0.000 1.290 118 H CB 1.992 31.837 29.762 0.138 0.000 1.571 118 H HN 0.835 nan 8.280 nan 0.000 0.555 119 E N 0.973 121.373 120.200 0.333 0.000 2.072 119 E HA -0.099 4.251 4.350 0.000 0.000 0.191 119 E C -0.177 176.586 176.600 0.272 0.000 0.985 119 E CA 1.021 57.595 56.400 0.289 0.000 0.801 119 E CB 0.357 30.164 29.700 0.179 0.000 0.750 119 E HN 0.289 nan 8.360 nan 0.000 0.452 120 K N 0.422 120.923 120.400 0.169 0.000 2.280 120 K HA 0.433 4.753 4.320 0.000 0.000 0.234 120 K C -2.557 174.048 176.600 0.008 0.000 1.028 120 K CA -2.507 53.801 56.287 0.035 0.000 0.882 120 K CB 0.742 33.267 32.500 0.041 0.000 1.194 120 K HN -0.091 nan 8.250 nan 0.000 0.458 121 P HA 0.021 nan 4.420 nan 0.000 0.271 121 P C -0.686 176.645 177.300 0.051 0.000 1.218 121 P CA -0.038 63.053 63.100 -0.015 0.000 0.780 121 P CB 0.404 32.084 31.700 -0.034 0.000 0.901 122 D N 1.651 122.118 120.400 0.111 0.000 2.277 122 D HA 0.017 4.657 4.640 0.000 0.000 0.249 122 D C 0.421 176.808 176.300 0.144 0.000 1.134 122 D CA -0.218 53.895 54.000 0.189 0.000 0.863 122 D CB 0.533 41.541 40.800 0.348 0.000 1.143 122 D HN 0.315 nan 8.370 nan 0.000 0.458 123 D N 3.771 124.244 120.400 0.122 0.000 2.340 123 D HA -0.049 4.591 4.640 0.000 0.000 0.220 123 D C 1.099 177.462 176.300 0.106 0.000 1.039 123 D CA -0.071 53.981 54.000 0.086 0.000 0.866 123 D CB -0.545 40.285 40.800 0.050 0.000 0.913 123 D HN 0.557 nan 8.370 nan 0.000 0.523 124 L N -1.229 120.102 121.223 0.181 0.000 3.898 124 L HA -0.203 4.137 4.340 0.000 0.000 0.407 124 L C 1.300 178.227 176.870 0.095 0.000 1.207 124 L CA 0.102 55.013 54.840 0.118 0.000 0.931 124 L CB -2.239 39.847 42.059 0.044 0.000 2.014 124 L HN 0.383 nan 8.230 nan 0.000 0.858 125 G N -0.332 108.601 108.800 0.223 0.000 2.184 125 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 125 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 125 G C 0.671 175.603 174.900 0.054 0.000 0.975 125 G CA 0.610 45.797 45.100 0.146 0.000 0.642 125 G HN 0.537 nan 8.290 nan 0.000 0.536 126 R N 0.142 120.669 120.500 0.046 0.000 2.507 126 R HA 0.341 4.681 4.340 0.000 0.000 0.298 126 R C 2.295 178.607 176.300 0.020 0.000 0.999 126 R CA 0.454 56.568 56.100 0.023 0.000 1.082 126 R CB 0.267 30.578 30.300 0.018 0.000 1.246 126 R HN 0.275 nan 8.270 nan 0.000 0.553 127 G N -0.179 108.634 108.800 0.021 0.000 2.511 127 G HA2 0.034 3.995 3.960 0.000 0.000 0.217 127 G HA3 0.034 3.995 3.960 0.000 0.000 0.217 127 G C 1.063 175.966 174.900 0.006 0.000 1.133 127 G CA 0.613 45.721 45.100 0.012 0.000 0.792 127 G HN 0.432 nan 8.290 nan 0.000 0.539 128 G N -0.147 108.656 108.800 0.006 0.000 2.157 128 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 128 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 128 G C 0.173 175.073 174.900 0.000 0.000 0.979 128 G CA 0.434 45.536 45.100 0.003 0.000 0.650 128 G HN 0.975 nan 8.290 nan 0.000 0.529 129 N N -0.395 118.304 118.700 -0.002 0.000 2.457 129 N HA 0.515 5.255 4.740 0.000 0.000 0.290 129 N C 0.773 176.279 175.510 -0.006 0.000 1.232 129 N CA -0.433 52.615 53.050 -0.004 0.000 0.852 129 N CB 0.871 39.355 38.487 -0.005 0.000 1.313 129 N HN 0.136 nan 8.380 nan 0.000 0.522 130 E N -0.236 119.960 120.200 -0.006 0.000 2.085 130 E HA -0.307 4.043 4.350 0.000 0.000 0.194 130 E C 0.945 177.535 176.600 -0.016 0.000 0.994 130 E CA 1.367 57.763 56.400 -0.007 0.000 0.801 130 E CB 0.038 29.735 29.700 -0.005 0.000 0.743 130 E HN 0.693 nan 8.360 nan 0.000 0.453 131 E N 0.349 120.535 120.200 -0.023 0.000 2.171 131 E HA -0.199 4.151 4.350 0.000 0.000 0.197 131 E C 1.932 178.492 176.600 -0.067 0.000 0.997 131 E CA 1.428 57.802 56.400 -0.043 0.000 0.810 131 E CB -0.430 29.248 29.700 -0.036 0.000 0.738 131 E HN 0.146 nan 8.360 nan 0.000 0.467 132 S N -1.080 114.592 115.700 -0.046 0.000 2.383 132 S HA -0.185 4.285 4.470 0.000 0.000 0.229 132 S C 1.987 176.569 174.600 -0.029 0.000 1.030 132 S CA 2.003 60.178 58.200 -0.042 0.000 1.002 132 S CB -0.741 62.459 63.200 -0.000 0.000 0.829 132 S HN 0.641 nan 8.310 nan 0.000 0.467 133 T N -1.881 112.669 114.554 -0.008 0.000 3.118 133 T HA 0.173 4.523 4.350 0.000 0.000 0.260 133 T C 1.424 176.149 174.700 0.042 0.000 1.139 133 T CA 0.682 62.796 62.100 0.024 0.000 1.085 133 T CB -0.077 68.800 68.868 0.014 0.000 0.934 133 T HN 0.425 nan 8.240 nan 0.000 0.518 134 K N 0.475 120.858 120.400 -0.029 0.000 2.325 134 K HA 0.146 4.466 4.320 0.000 0.000 0.203 134 K C 1.966 178.446 176.600 -0.199 0.000 1.128 134 K CA 1.024 57.299 56.287 -0.020 0.000 0.931 134 K CB 0.640 33.102 32.500 -0.063 0.000 1.125 134 K HN 0.441 nan 8.250 nan 0.000 0.487 135 T N -3.491 110.815 114.554 -0.413 0.000 3.087 135 T HA 0.239 4.589 4.350 0.000 0.000 0.283 135 T C 1.096 175.317 174.700 -0.798 0.000 0.956 135 T CA 0.301 62.035 62.100 -0.610 0.000 0.894 135 T CB 1.113 69.792 68.868 -0.315 0.000 1.160 135 T HN 0.288 nan 8.240 nan 0.000 0.532 136 G N 2.712 111.073 108.800 -0.733 0.000 2.153 136 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 136 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 136 G C 0.396 175.233 174.900 -0.105 0.000 0.994 136 G CA 0.078 45.004 45.100 -0.290 0.000 0.698 136 G HN 0.641 nan 8.290 nan 0.000 0.521 137 N N -2.251 116.376 118.700 -0.122 0.000 2.725 137 N HA -0.276 4.464 4.740 0.000 0.000 0.249 137 N C 1.452 176.939 175.510 -0.039 0.000 1.103 137 N CA 1.519 54.535 53.050 -0.058 0.000 0.707 137 N CB -1.321 37.152 38.487 -0.024 0.000 1.043 137 N HN 1.537 nan 8.380 nan 0.000 0.553 138 A N -0.185 122.589 122.820 -0.077 0.000 2.167 138 A HA 0.428 4.748 4.320 0.000 0.000 0.214 138 A C 1.558 179.138 177.584 -0.008 0.000 1.151 138 A CA 1.763 53.761 52.037 -0.065 0.000 0.735 138 A CB -0.122 18.788 19.000 -0.151 0.000 0.802 138 A HN 1.193 nan 8.150 nan 0.000 0.467 139 G N -0.485 108.316 108.800 0.003 0.000 2.593 139 G HA2 -0.076 3.884 3.960 0.000 0.000 0.237 139 G HA3 -0.076 3.884 3.960 0.000 0.000 0.237 139 G C 0.335 175.364 174.900 0.215 0.000 1.312 139 G CA 0.259 45.415 45.100 0.093 0.000 0.896 139 G HN 1.725 nan 8.290 nan 0.000 0.574 140 S N -0.294 115.518 115.700 0.187 0.000 2.589 140 S HA 0.536 5.006 4.470 0.000 0.000 0.265 140 S C 0.507 175.235 174.600 0.214 0.000 1.342 140 S CA 0.306 58.613 58.200 0.179 0.000 1.005 140 S CB 0.924 64.183 63.200 0.099 0.000 0.909 140 S HN 0.813 nan 8.310 nan 0.000 0.555 141 R N 1.753 122.300 120.500 0.079 0.000 2.235 141 R HA 0.288 4.628 4.340 0.000 0.000 0.338 141 R C 0.615 176.879 176.300 -0.060 0.000 1.087 141 R CA -0.263 55.780 56.100 -0.094 0.000 0.948 141 R CB 0.057 30.268 30.300 -0.148 0.000 1.099 141 R HN 0.644 nan 8.270 nan 0.000 0.483 142 L N 1.334 122.529 121.223 -0.048 0.000 2.156 142 L HA 0.043 4.384 4.340 0.000 0.000 0.208 142 L C 0.917 177.757 176.870 -0.049 0.000 1.095 142 L CA 0.847 55.668 54.840 -0.032 0.000 0.770 142 L CB -0.094 41.946 42.059 -0.031 0.000 0.914 142 L HN 0.608 nan 8.230 nan 0.000 0.439 143 A N -1.217 121.562 122.820 -0.069 0.000 2.605 143 A HA 0.603 4.924 4.320 0.000 0.000 0.294 143 A C -1.123 176.420 177.584 -0.067 0.000 1.062 143 A CA -0.527 51.478 52.037 -0.054 0.000 0.682 143 A CB 1.210 20.188 19.000 -0.037 0.000 1.278 143 A HN 0.235 nan 8.150 nan 0.000 0.410 144 c N -0.886 117.684 118.600 -0.050 0.000 3.306 144 c HA 1.050 5.620 4.570 0.000 0.000 0.335 144 c C 0.035 174.111 174.090 -0.024 0.000 1.382 144 c CA -0.079 56.219 56.329 -0.052 0.000 1.254 144 c CB 1.209 43.666 42.510 -0.088 0.000 1.555 144 c HN 2.535 nan 8.230 nan 0.000 0.463 145 G N -0.084 108.707 108.800 -0.014 0.000 2.673 145 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 145 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 145 G C -1.630 173.268 174.900 -0.004 0.000 1.450 145 G CA -0.472 44.626 45.100 -0.003 0.000 0.837 145 G HN 1.301 nan 8.290 nan 0.000 0.505 146 V N 1.472 121.382 119.914 -0.008 0.000 2.583 146 V HA 0.310 4.431 4.120 0.000 0.000 0.287 146 V C 0.579 176.659 176.094 -0.024 0.000 1.051 146 V CA -0.328 61.959 62.300 -0.021 0.000 1.010 146 V CB 1.279 33.092 31.823 -0.018 0.000 0.988 146 V HN 0.543 nan 8.190 nan 0.000 0.478 147 I N 4.192 124.723 120.570 -0.064 0.000 2.396 147 I HA 0.481 4.651 4.170 0.000 0.000 0.289 147 I C 0.906 176.974 176.117 -0.082 0.000 1.056 147 I CA 0.489 61.733 61.300 -0.094 0.000 1.365 147 I CB 0.784 38.626 38.000 -0.264 0.000 1.407 147 I HN 0.750 nan 8.210 nan 0.000 0.509 148 G N 6.355 115.137 108.800 -0.030 0.000 2.537 148 G HA2 0.671 4.631 3.960 0.000 0.000 0.308 148 G HA3 0.671 4.631 3.960 0.000 0.000 0.308 148 G C -0.539 174.363 174.900 0.004 0.000 1.237 148 G CA -0.847 44.242 45.100 -0.018 0.000 0.968 148 G HN 0.465 nan 8.290 nan 0.000 0.481 149 I N 1.206 121.778 120.570 0.003 0.000 2.618 149 I HA 0.321 4.491 4.170 0.000 0.000 0.284 149 I C 0.956 177.099 176.117 0.044 0.000 1.146 149 I CA 0.146 61.459 61.300 0.021 0.000 1.425 149 I CB 1.012 39.018 38.000 0.010 0.000 1.383 149 I HN 0.507 nan 8.210 nan 0.000 0.562 150 A N 6.943 129.804 122.820 0.069 0.000 2.313 150 A HA 0.571 4.891 4.320 0.000 0.000 0.323 150 A C -0.177 177.445 177.584 0.063 0.000 1.133 150 A CA -0.759 51.327 52.037 0.081 0.000 0.847 150 A CB 1.166 20.245 19.000 0.133 0.000 1.308 150 A HN 0.723 nan 8.150 nan 0.000 0.475 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.311 56.287 0.041 0.000 0.838 151 K CB 0.000 32.520 32.500 0.032 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543