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 3hw7_1_A 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 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N 0.347 114.923 114.554 0.037 0.000 2.969 2 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 2 T C 0.265 175.007 174.700 0.070 0.000 1.021 2 T CA 0.849 62.977 62.100 0.048 0.000 1.003 2 T CB -0.094 68.797 68.868 0.039 0.000 1.040 2 T HN 0.517 nan 8.240 nan 0.000 0.492 3 K N 0.769 121.216 120.400 0.077 0.000 2.469 3 K HA 0.822 5.142 4.320 -0.000 0.000 0.254 3 K C -1.231 175.445 176.600 0.127 0.000 0.939 3 K CA -0.744 55.615 56.287 0.119 0.000 0.812 3 K CB 2.874 35.441 32.500 0.112 0.000 1.301 3 K HN 0.108 nan 8.250 nan 0.000 0.433 4 A N 0.893 123.839 122.820 0.211 0.000 2.593 4 A HA 0.839 5.159 4.320 -0.000 0.000 0.290 4 A C -1.649 176.159 177.584 0.373 0.000 1.126 4 A CA -0.748 51.402 52.037 0.190 0.000 0.695 4 A CB 2.107 21.110 19.000 0.005 0.000 1.290 4 A HN 0.400 nan 8.150 nan 0.000 0.414 5 V N -1.025 119.052 119.914 0.272 0.000 3.120 5 V HA 0.691 4.811 4.120 -0.000 0.000 0.303 5 V C -1.523 174.677 176.094 0.178 0.000 1.238 5 V CA -0.240 62.173 62.300 0.188 0.000 1.008 5 V CB 1.771 33.611 31.823 0.028 0.000 1.064 5 V HN 1.808 nan 8.190 nan 0.000 0.434 6 C N 4.874 124.251 119.300 0.128 0.000 2.686 6 C HA 0.802 5.262 4.460 -0.000 0.000 0.318 6 C C -0.999 173.999 174.990 0.014 0.000 1.160 6 C CA -0.282 58.808 59.018 0.119 0.000 1.396 6 C CB 1.072 28.985 27.740 0.289 0.000 1.924 6 C HN 0.844 nan 8.230 nan 0.000 0.471 7 V N 7.247 127.164 119.914 0.006 0.000 2.347 7 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 7 V C 0.012 176.108 176.094 0.003 0.000 1.021 7 V CA -0.286 62.009 62.300 -0.009 0.000 0.847 7 V CB 1.263 33.078 31.823 -0.012 0.000 0.990 7 V HN 0.736 nan 8.190 nan 0.000 0.444 8 L N 5.996 127.223 121.223 0.007 0.000 2.281 8 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 8 L C 0.114 176.979 176.870 -0.010 0.000 1.074 8 L CA -0.101 54.742 54.840 0.006 0.000 0.817 8 L CB 0.567 42.642 42.059 0.026 0.000 1.168 8 L HN 0.592 nan 8.230 nan 0.000 0.434 9 K N 1.900 122.290 120.400 -0.016 0.000 2.477 9 K HA 0.843 5.163 4.320 -0.000 0.000 0.255 9 K C -0.231 176.353 176.600 -0.025 0.000 0.952 9 K CA -0.723 55.553 56.287 -0.019 0.000 0.826 9 K CB 2.663 35.154 32.500 -0.015 0.000 1.331 9 K HN 0.689 nan 8.250 nan 0.000 0.437 10 G N -0.199 108.586 108.800 -0.025 0.000 2.731 10 G HA2 0.153 4.113 3.960 -0.000 0.000 0.309 10 G HA3 0.153 4.113 3.960 -0.000 0.000 0.309 10 G C -0.914 173.975 174.900 -0.019 0.000 1.273 10 G CA -0.469 44.615 45.100 -0.026 0.000 0.798 10 G HN 0.531 nan 8.290 nan 0.000 0.509 11 D N -0.069 120.321 120.400 -0.016 0.000 2.349 11 D HA 0.223 4.863 4.640 -0.000 0.000 0.214 11 D C 1.157 177.452 176.300 -0.008 0.000 1.063 11 D CA 0.717 54.711 54.000 -0.010 0.000 0.847 11 D CB 1.279 42.075 40.800 -0.006 0.000 0.933 11 D HN 0.432 nan 8.370 nan 0.000 0.513 12 G N 1.266 110.060 108.800 -0.011 0.000 3.212 12 G HA2 0.304 4.264 3.960 -0.000 0.000 0.188 12 G HA3 0.304 4.264 3.960 -0.000 0.000 0.188 12 G C -1.630 173.262 174.900 -0.014 0.000 1.254 12 G CA -0.501 44.593 45.100 -0.010 0.000 0.957 12 G HN -0.157 nan 8.290 nan 0.000 0.596 13 P HA 0.089 nan 4.420 nan 0.000 0.229 13 P C 0.406 177.688 177.300 -0.031 0.000 1.160 13 P CA 0.256 63.344 63.100 -0.020 0.000 0.777 13 P CB 0.165 31.855 31.700 -0.017 0.000 0.814 14 V N 2.751 122.641 119.914 -0.039 0.000 2.572 14 V HA 0.121 4.240 4.120 -0.000 0.000 0.291 14 V C 0.592 176.658 176.094 -0.045 0.000 1.039 14 V CA 0.259 62.525 62.300 -0.057 0.000 1.055 14 V CB 0.218 31.994 31.823 -0.078 0.000 0.969 14 V HN 0.321 nan 8.190 nan 0.000 0.482 15 Q N 3.688 123.460 119.800 -0.046 0.000 2.590 15 Q HA 0.863 5.203 4.340 -0.000 0.000 0.295 15 Q C -0.555 175.423 176.000 -0.036 0.000 0.973 15 Q CA -0.952 54.831 55.803 -0.034 0.000 0.768 15 Q CB 2.665 31.388 28.738 -0.025 0.000 1.479 15 Q HN 0.810 nan 8.270 nan 0.000 0.419 16 G N -0.087 108.698 108.800 -0.025 0.000 2.576 16 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 16 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 16 G C -1.610 173.275 174.900 -0.026 0.000 1.442 16 G CA -0.544 44.540 45.100 -0.028 0.000 0.792 16 G HN 0.469 nan 8.290 nan 0.000 0.491 17 T N 1.363 115.893 114.554 -0.039 0.000 2.840 17 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 17 T C -0.485 174.134 174.700 -0.135 0.000 0.991 17 T CA -0.378 61.670 62.100 -0.088 0.000 0.964 17 T CB 1.046 69.873 68.868 -0.069 0.000 0.954 17 T HN 0.398 nan 8.240 nan 0.000 0.438 18 I N 3.640 124.085 120.570 -0.207 0.000 2.474 18 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 18 I C 0.110 175.918 176.117 -0.516 0.000 1.005 18 I CA -0.775 60.359 61.300 -0.276 0.000 1.113 18 I CB 1.612 39.504 38.000 -0.181 0.000 1.289 18 I HN 0.618 nan 8.210 nan 0.000 0.436 19 H N 5.326 124.182 119.070 -0.357 0.000 2.621 19 H HA 0.604 5.160 4.556 -0.000 0.000 0.360 19 H C -1.352 173.715 175.328 -0.434 0.000 1.163 19 H CA -0.376 55.542 56.048 -0.217 0.000 1.194 19 H CB 2.477 32.196 29.762 -0.073 0.000 1.649 19 H HN 0.284 nan 8.280 nan 0.000 0.532 20 F N 0.411 120.459 119.950 0.163 0.000 2.561 20 F HA 0.268 4.795 4.527 -0.000 0.000 0.313 20 F C 0.124 175.978 175.800 0.091 0.000 1.126 20 F CA -0.691 57.373 58.000 0.106 0.000 0.918 20 F CB 2.310 41.351 39.000 0.069 0.000 1.199 20 F HN 0.415 nan 8.300 nan 0.000 0.444 21 E N 1.862 122.202 120.200 0.233 0.000 2.246 21 E HA 0.707 5.057 4.350 -0.000 0.000 0.266 21 E C -1.206 175.472 176.600 0.129 0.000 0.880 21 E CA -0.977 55.515 56.400 0.153 0.000 0.762 21 E CB 1.819 31.577 29.700 0.097 0.000 1.180 21 E HN 0.802 nan 8.360 nan 0.000 0.416 22 A N 4.603 127.488 122.820 0.108 0.000 2.522 22 A HA 0.196 4.516 4.320 -0.000 0.000 0.256 22 A C -0.150 177.475 177.584 0.067 0.000 1.086 22 A CA 0.341 52.429 52.037 0.085 0.000 0.763 22 A CB 0.088 19.129 19.000 0.069 0.000 1.024 22 A HN 0.509 nan 8.150 nan 0.000 0.502 23 K N 3.108 123.546 120.400 0.063 0.000 2.613 23 K HA 0.528 4.848 4.320 -0.000 0.000 0.248 23 K C 0.728 177.354 176.600 0.044 0.000 0.959 23 K CA 0.395 56.711 56.287 0.049 0.000 0.855 23 K CB 0.868 33.396 32.500 0.046 0.000 1.143 23 K HN 1.718 nan 8.250 nan 0.000 0.437 24 G N 3.587 112.409 108.800 0.037 0.000 2.622 24 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.307 24 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.307 24 G C 0.105 175.030 174.900 0.040 0.000 1.226 24 G CA 0.681 45.801 45.100 0.034 0.000 0.997 24 G HN 0.846 nan 8.290 nan 0.000 0.551 25 D N 1.365 121.790 120.400 0.041 0.000 2.427 25 D HA 0.333 4.973 4.640 -0.000 0.000 0.224 25 D C 1.079 177.412 176.300 0.056 0.000 1.157 25 D CA 1.104 55.133 54.000 0.048 0.000 0.828 25 D CB -0.491 40.335 40.800 0.044 0.000 0.974 25 D HN 0.955 nan 8.370 nan 0.000 0.498 26 T N -3.193 111.395 114.554 0.057 0.000 2.926 26 T HA 0.654 5.004 4.350 -0.000 0.000 0.289 26 T C -0.356 174.394 174.700 0.084 0.000 1.054 26 T CA -0.838 61.301 62.100 0.065 0.000 1.015 26 T CB 1.908 70.810 68.868 0.056 0.000 1.167 26 T HN -0.142 nan 8.240 nan 0.000 0.526 27 V N 1.560 121.536 119.914 0.104 0.000 2.448 27 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 27 V C -0.185 175.991 176.094 0.137 0.000 1.025 27 V CA -0.862 61.522 62.300 0.140 0.000 0.859 27 V CB 1.651 33.586 31.823 0.186 0.000 0.988 27 V HN 0.864 nan 8.190 nan 0.000 0.431 28 V N 5.944 125.932 119.914 0.123 0.000 2.406 28 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 28 V C -0.018 176.126 176.094 0.083 0.000 1.043 28 V CA -0.318 62.035 62.300 0.089 0.000 0.915 28 V CB 1.566 33.425 31.823 0.060 0.000 0.988 28 V HN 0.629 nan 8.190 nan 0.000 0.466 29 V N 5.212 125.154 119.914 0.046 0.000 2.384 29 V HA 0.653 4.773 4.120 -0.000 0.000 0.287 29 V C 0.308 176.361 176.094 -0.068 0.000 1.020 29 V CA -0.308 61.949 62.300 -0.073 0.000 0.850 29 V CB 1.576 33.406 31.823 0.012 0.000 0.987 29 V HN 1.028 nan 8.190 nan 0.000 0.436 30 T N 1.140 115.631 114.554 -0.105 0.000 2.887 30 T HA 1.007 5.357 4.350 -0.000 0.000 0.292 30 T C 0.018 174.693 174.700 -0.040 0.000 1.087 30 T CA -0.169 61.900 62.100 -0.052 0.000 1.009 30 T CB 2.292 71.146 68.868 -0.024 0.000 1.203 30 T HN 1.575 nan 8.240 nan 0.000 0.518 31 G N 0.266 109.055 108.800 -0.019 0.000 2.320 31 G HA2 0.470 4.430 3.960 -0.000 0.000 0.274 31 G HA3 0.470 4.430 3.960 -0.000 0.000 0.274 31 G C -0.855 174.017 174.900 -0.047 0.000 1.324 31 G CA -0.112 44.995 45.100 0.011 0.000 0.957 31 G HN 1.997 nan 8.290 nan 0.000 0.481 32 S N -1.442 114.227 115.700 -0.051 0.000 2.570 32 S HA 0.819 5.289 4.470 -0.000 0.000 0.270 32 S C -1.142 173.406 174.600 -0.086 0.000 1.149 32 S CA -0.791 57.361 58.200 -0.081 0.000 0.837 32 S CB 2.010 65.177 63.200 -0.055 0.000 1.124 32 S HN 1.148 nan 8.310 nan 0.000 0.465 33 I N 1.923 122.425 120.570 -0.113 0.000 2.498 33 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 33 I C -0.072 175.986 176.117 -0.099 0.000 1.032 33 I CA -0.476 60.760 61.300 -0.107 0.000 1.073 33 I CB 2.585 40.496 38.000 -0.149 0.000 1.251 33 I HN 0.958 nan 8.210 nan 0.000 0.426 34 T N 0.548 115.055 114.554 -0.079 0.000 2.932 34 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 34 T C 0.656 175.312 174.700 -0.073 0.000 1.039 34 T CA -0.137 61.923 62.100 -0.067 0.000 1.024 34 T CB 1.819 70.660 68.868 -0.044 0.000 1.090 34 T HN 1.113 nan 8.240 nan 0.000 0.496 35 G N 0.532 109.295 108.800 -0.061 0.000 2.141 35 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.242 35 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.242 35 G C -0.144 174.712 174.900 -0.072 0.000 0.982 35 G CA 0.046 45.114 45.100 -0.053 0.000 0.662 35 G HN 0.861 nan 8.290 nan 0.000 0.527 36 L N 1.375 122.533 121.223 -0.109 0.000 2.421 36 L HA 0.596 4.936 4.340 -0.000 0.000 0.263 36 L C 1.574 178.438 176.870 -0.010 0.000 1.122 36 L CA -0.274 54.462 54.840 -0.174 0.000 0.804 36 L CB 1.029 42.862 42.059 -0.376 0.000 1.150 36 L HN 0.360 nan 8.230 nan 0.000 0.457 37 T N -1.737 112.885 114.554 0.114 0.000 2.898 37 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 37 T C -0.012 174.825 174.700 0.229 0.000 1.049 37 T CA -0.860 61.340 62.100 0.168 0.000 1.095 37 T CB 0.969 69.939 68.868 0.171 0.000 0.976 37 T HN 0.696 nan 8.240 nan 0.000 0.539 38 E N 1.140 121.406 120.200 0.111 0.000 2.398 38 E HA 0.450 4.800 4.350 -0.000 0.000 0.263 38 E C 0.607 177.243 176.600 0.059 0.000 1.046 38 E CA -0.154 56.295 56.400 0.082 0.000 0.908 38 E CB -0.258 29.465 29.700 0.037 0.000 0.963 38 E HN 1.283 nan 8.360 nan 0.000 0.431 39 G N 2.688 111.513 108.800 0.042 0.000 2.483 39 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.521 39 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.521 39 G C -1.260 173.606 174.900 -0.056 0.000 1.278 39 G CA -0.345 44.738 45.100 -0.028 0.000 0.965 39 G HN 0.662 nan 8.290 nan 0.000 0.504 40 D N 0.573 120.895 120.400 -0.129 0.000 2.341 40 D HA 0.621 5.261 4.640 -0.000 0.000 0.245 40 D C 0.126 176.258 176.300 -0.280 0.000 1.106 40 D CA 0.641 54.581 54.000 -0.099 0.000 0.905 40 D CB 0.710 41.479 40.800 -0.052 0.000 1.202 40 D HN 0.504 nan 8.370 nan 0.000 0.426 41 H N -0.840 118.246 119.070 0.026 0.000 2.877 41 H HA 0.476 5.032 4.556 0.000 0.000 0.347 41 H C 0.415 175.801 175.328 0.097 0.000 1.042 41 H CA -0.801 55.288 56.048 0.068 0.000 1.276 41 H CB 1.641 31.433 29.762 0.049 0.000 1.681 41 H HN 0.405 nan 8.280 nan 0.000 0.521 42 G N 1.675 110.622 108.800 0.245 0.000 2.414 42 G HA2 0.223 4.183 3.960 -0.000 0.000 0.236 42 G HA3 0.223 4.183 3.960 -0.000 0.000 0.236 42 G C -0.999 173.976 174.900 0.125 0.000 1.293 42 G CA 0.255 45.443 45.100 0.147 0.000 0.869 42 G HN 0.424 nan 8.290 nan 0.000 0.556 43 F N 2.745 122.355 119.950 -0.566 0.000 2.831 43 F HA 0.477 5.004 4.527 -0.000 0.000 0.346 43 F C -0.780 174.662 175.800 -0.597 0.000 1.224 43 F CA -0.989 56.780 58.000 -0.384 0.000 1.048 43 F CB 1.168 40.088 39.000 -0.134 0.000 1.339 43 F HN 0.656 nan 8.300 nan 0.000 0.514 44 H N 2.797 121.805 119.070 -0.104 0.000 2.961 44 H HA 0.630 5.186 4.556 -0.000 0.000 0.371 44 H C -1.180 174.112 175.328 -0.061 0.000 1.190 44 H CA -1.334 54.628 56.048 -0.142 0.000 1.138 44 H CB 1.631 31.199 29.762 -0.323 0.000 1.816 44 H HN 0.224 nan 8.280 nan 0.000 0.551 45 V N 2.738 122.699 119.914 0.079 0.000 2.508 45 V HA 0.086 4.206 4.120 -0.000 0.000 0.281 45 V C 0.359 176.579 176.094 0.210 0.000 1.041 45 V CA -0.068 62.302 62.300 0.116 0.000 1.016 45 V CB -0.183 31.688 31.823 0.080 0.000 0.984 45 V HN 0.724 nan 8.190 nan 0.000 0.478 46 H N 2.821 121.911 119.070 0.033 0.000 2.525 46 H HA 0.221 4.777 4.556 -0.000 0.000 0.340 46 H C 0.668 175.935 175.328 -0.103 0.000 1.168 46 H CA -0.555 55.520 56.048 0.045 0.000 1.247 46 H CB 2.222 32.029 29.762 0.076 0.000 1.568 46 H HN 0.667 nan 8.280 nan 0.000 0.536 47 Q N 1.544 121.275 119.800 -0.115 0.000 2.061 47 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 47 Q C -0.455 175.174 176.000 -0.618 0.000 0.984 47 Q CA 1.550 57.070 55.803 -0.472 0.000 0.846 47 Q CB 0.229 28.454 28.738 -0.855 0.000 0.902 47 Q HN 0.320 nan 8.270 nan 0.000 0.421 48 F N -1.114 118.849 119.950 0.022 0.000 2.450 48 F HA 0.435 4.962 4.527 -0.000 0.000 0.332 48 F C 0.849 176.630 175.800 -0.031 0.000 1.093 48 F CA -0.950 57.041 58.000 -0.016 0.000 1.003 48 F CB 1.403 40.407 39.000 0.006 0.000 1.151 48 F HN -0.091 nan 8.300 nan 0.000 0.474 49 G N 1.193 110.073 108.800 0.134 0.000 3.541 49 G HA2 0.127 4.087 3.960 -0.000 0.000 0.253 49 G HA3 0.127 4.087 3.960 -0.000 0.000 0.253 49 G C -0.847 174.090 174.900 0.061 0.000 1.017 49 G CA -0.115 45.015 45.100 0.050 0.000 1.832 49 G HN 0.509 nan 8.290 nan 0.000 0.649 50 D N 0.404 120.861 120.400 0.094 0.000 2.462 50 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 50 D C 0.148 176.469 176.300 0.034 0.000 1.122 50 D CA -0.695 53.335 54.000 0.051 0.000 0.864 50 D CB 1.161 41.981 40.800 0.034 0.000 1.098 50 D HN 0.084 nan 8.370 nan 0.000 0.541 51 N N 1.739 120.446 118.700 0.011 0.000 2.238 51 N HA -0.035 4.705 4.740 -0.000 0.000 0.222 51 N C 1.401 176.909 175.510 -0.004 0.000 1.133 51 N CA 0.382 53.433 53.050 0.002 0.000 0.854 51 N CB 0.358 38.843 38.487 -0.004 0.000 1.041 51 N HN 0.403 nan 8.380 nan 0.000 0.510 52 T N -2.391 112.158 114.554 -0.007 0.000 2.881 52 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 52 T C 0.922 175.616 174.700 -0.009 0.000 1.068 52 T CA 1.158 63.251 62.100 -0.012 0.000 1.131 52 T CB -0.120 68.736 68.868 -0.020 0.000 0.871 52 T HN 0.218 nan 8.240 nan 0.000 0.479 53 Q N 1.248 121.045 119.800 -0.005 0.000 2.354 53 Q HA 0.484 4.824 4.340 -0.000 0.000 0.372 53 Q C 1.043 177.043 176.000 0.000 0.000 0.923 53 Q CA -0.248 55.554 55.803 -0.001 0.000 1.123 53 Q CB 0.688 29.427 28.738 0.001 0.000 1.298 53 Q HN 0.670 nan 8.270 nan 0.000 0.419 54 G N 0.361 109.159 108.800 -0.004 0.000 2.574 54 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.282 54 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.282 54 G C 0.797 175.689 174.900 -0.013 0.000 1.257 54 G CA 0.067 45.161 45.100 -0.010 0.000 0.956 54 G HN 0.502 nan 8.290 nan 0.000 0.560 55 c N 0.261 118.845 118.600 -0.028 0.000 2.481 55 c HA 0.164 4.734 4.570 -0.000 0.000 0.275 55 c C 3.123 177.196 174.090 -0.028 0.000 1.419 55 c CA 1.636 57.932 56.329 -0.055 0.000 1.773 55 c CB -1.515 40.934 42.510 -0.101 0.000 1.862 55 c HN 0.829 nan 8.230 nan 0.000 0.530 56 T N 1.816 116.373 114.554 0.005 0.000 2.720 56 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 56 T C 1.902 176.646 174.700 0.075 0.000 1.037 56 T CA 2.122 64.247 62.100 0.042 0.000 1.144 56 T CB -0.367 68.523 68.868 0.036 0.000 0.864 56 T HN 0.762 nan 8.240 nan 0.000 0.444 57 S N 1.580 117.314 115.700 0.058 0.000 2.603 57 S HA 0.216 4.686 4.470 -0.000 0.000 0.229 57 S C 2.196 176.897 174.600 0.168 0.000 0.972 57 S CA 0.502 58.748 58.200 0.078 0.000 0.935 57 S CB -0.419 62.796 63.200 0.025 0.000 0.769 57 S HN 0.507 nan 8.310 nan 0.000 0.536 58 A N 1.653 124.567 122.820 0.157 0.000 2.125 58 A HA 0.433 4.753 4.320 -0.000 0.000 0.219 58 A C 1.650 179.453 177.584 0.365 0.000 1.156 58 A CA 0.882 53.050 52.037 0.217 0.000 0.671 58 A CB -1.357 17.680 19.000 0.063 0.000 0.794 58 A HN 1.433 nan 8.150 nan 0.000 0.459 59 G N -1.091 107.937 108.800 0.379 0.000 2.642 59 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.231 59 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.231 59 G C -2.488 172.590 174.900 0.296 0.000 1.338 59 G CA -0.221 45.103 45.100 0.373 0.000 0.883 59 G HN 0.519 nan 8.290 nan 0.000 0.570 60 P HA 0.225 nan 4.420 nan 0.000 0.275 60 P C 0.011 177.152 177.300 -0.265 0.000 1.266 60 P CA -0.240 62.804 63.100 -0.093 0.000 0.793 60 P CB 0.127 31.726 31.700 -0.170 0.000 1.074 61 H N -0.820 117.881 119.070 -0.613 0.000 2.972 61 H HA -0.029 4.527 4.556 -0.000 0.000 0.343 61 H C 0.225 175.357 175.328 -0.326 0.000 1.054 61 H CA -0.675 55.023 56.048 -0.583 0.000 1.412 61 H CB -0.151 29.381 29.762 -0.383 0.000 1.385 61 H HN 0.298 nan 8.280 nan 0.000 0.600 62 F N 3.476 123.320 119.950 -0.178 0.000 2.571 62 F HA -0.039 4.488 4.527 0.000 0.000 0.390 62 F C 0.237 175.966 175.800 -0.119 0.000 1.043 62 F CA -0.434 57.471 58.000 -0.157 0.000 1.164 62 F CB -0.151 38.796 39.000 -0.090 0.000 1.049 62 F HN 0.501 nan 8.300 nan 0.000 0.552 63 N N 7.834 126.309 118.700 -0.375 0.000 2.687 63 N HA 0.312 5.052 4.740 -0.000 0.000 0.275 63 N C -2.172 173.154 175.510 -0.306 0.000 1.789 63 N CA -1.364 51.471 53.050 -0.357 0.000 0.806 63 N CB 0.493 38.764 38.487 -0.359 0.000 1.256 63 N HN 0.275 nan 8.380 nan 0.000 0.500 64 P HA -0.002 nan 4.420 nan 0.000 0.233 64 P C 0.754 178.015 177.300 -0.066 0.000 1.167 64 P CA 0.612 63.603 63.100 -0.182 0.000 0.770 64 P CB 0.560 32.179 31.700 -0.134 0.000 0.837 65 L N -1.015 120.151 121.223 -0.095 0.000 2.607 65 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 65 L C 0.455 177.306 176.870 -0.031 0.000 1.123 65 L CA -0.050 54.766 54.840 -0.040 0.000 0.890 65 L CB -0.547 41.470 42.059 -0.070 0.000 1.103 65 L HN -0.190 nan 8.230 nan 0.000 0.468 66 S N 0.672 116.352 115.700 -0.034 0.000 3.711 66 S HA -0.160 4.310 4.470 -0.000 0.000 0.374 66 S C 0.211 174.819 174.600 0.014 0.000 0.969 66 S CA 0.872 59.065 58.200 -0.011 0.000 1.198 66 S CB -1.220 61.975 63.200 -0.008 0.000 0.903 66 S HN 0.442 nan 8.310 nan 0.000 0.493 67 K N 0.487 120.917 120.400 0.050 0.000 2.211 67 K HA 0.458 4.778 4.320 -0.000 0.000 0.237 67 K C 0.393 177.040 176.600 0.078 0.000 1.002 67 K CA -0.975 55.331 56.287 0.032 0.000 0.885 67 K CB 1.044 33.530 32.500 -0.024 0.000 1.136 67 K HN 0.114 nan 8.250 nan 0.000 0.448 68 K N 0.865 121.249 120.400 -0.028 0.000 2.138 68 K HA 0.057 4.377 4.320 -0.000 0.000 0.251 68 K C -0.086 176.282 176.600 -0.386 0.000 1.015 68 K CA -0.327 55.922 56.287 -0.064 0.000 0.917 68 K CB 0.309 32.779 32.500 -0.050 0.000 1.021 68 K HN 0.472 nan 8.250 nan 0.000 0.485 69 H N -0.580 118.165 119.070 -0.541 0.000 2.848 69 H HA 0.236 4.792 4.556 -0.000 0.000 0.341 69 H C 0.015 175.139 175.328 -0.340 0.000 1.060 69 H CA 1.001 56.620 56.048 -0.715 0.000 1.444 69 H CB 0.560 30.158 29.762 -0.273 0.000 1.446 69 H HN 0.657 nan 8.280 nan 0.000 0.583 70 G N 1.905 110.188 108.800 -0.863 0.000 2.827 70 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 70 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 70 G C -0.405 174.187 174.900 -0.513 0.000 1.362 70 G CA -0.536 44.252 45.100 -0.521 0.000 0.809 70 G HN 0.884 nan 8.290 nan 0.000 0.522 71 G N -0.934 107.727 108.800 -0.232 0.000 2.502 71 G HA2 0.554 4.514 3.960 -0.000 0.000 0.305 71 G HA3 0.554 4.514 3.960 -0.000 0.000 0.305 71 G C -1.130 173.711 174.900 -0.098 0.000 1.190 71 G CA -1.011 44.017 45.100 -0.120 0.000 0.933 71 G HN 0.324 nan 8.290 nan 0.000 0.503 72 P HA -0.038 nan 4.420 nan 0.000 0.222 72 P C 1.045 178.328 177.300 -0.030 0.000 1.147 72 P CA 1.118 64.206 63.100 -0.021 0.000 0.790 72 P CB 0.314 32.028 31.700 0.023 0.000 0.780 73 K N -0.821 119.561 120.400 -0.030 0.000 2.426 73 K HA 0.062 4.382 4.320 -0.000 0.000 0.193 73 K C 0.313 176.887 176.600 -0.043 0.000 1.028 73 K CA 0.052 56.322 56.287 -0.029 0.000 1.047 73 K CB -0.002 32.488 32.500 -0.017 0.000 0.821 73 K HN 0.209 nan 8.250 nan 0.000 0.513 74 D N 1.236 121.598 120.400 -0.064 0.000 2.313 74 D HA -0.006 4.634 4.640 -0.000 0.000 0.247 74 D C 0.671 176.923 176.300 -0.081 0.000 1.094 74 D CA 0.047 54.003 54.000 -0.075 0.000 0.925 74 D CB 1.475 42.215 40.800 -0.099 0.000 1.188 74 D HN 0.024 nan 8.370 nan 0.000 0.430 75 E N 0.193 120.349 120.200 -0.072 0.000 2.158 75 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 75 E C -0.053 176.494 176.600 -0.089 0.000 0.982 75 E CA 0.508 56.865 56.400 -0.072 0.000 0.823 75 E CB 0.353 30.021 29.700 -0.054 0.000 0.766 75 E HN 0.272 nan 8.360 nan 0.000 0.468 76 E N 0.946 121.088 120.200 -0.097 0.000 1.993 76 E HA 0.103 4.453 4.350 -0.000 0.000 0.271 76 E C -1.051 175.443 176.600 -0.176 0.000 1.008 76 E CA -0.264 56.067 56.400 -0.115 0.000 0.814 76 E CB 0.157 29.800 29.700 -0.095 0.000 1.098 76 E HN 0.137 nan 8.360 nan 0.000 0.407 77 R N 1.902 122.284 120.500 -0.197 0.000 2.663 77 R HA 0.420 4.760 4.340 -0.000 0.000 0.267 77 R C -0.968 175.201 176.300 -0.219 0.000 1.038 77 R CA -0.921 55.010 56.100 -0.282 0.000 0.886 77 R CB 0.582 30.749 30.300 -0.222 0.000 1.249 77 R HN 0.366 nan 8.270 nan 0.000 0.463 78 H N 0.338 119.338 119.070 -0.115 0.000 2.707 78 H HA 0.057 4.613 4.556 0.000 0.000 0.359 78 H C 1.173 176.409 175.328 -0.152 0.000 1.113 78 H CA -0.429 55.552 56.048 -0.112 0.000 1.422 78 H CB 1.371 31.132 29.762 -0.002 0.000 1.443 78 H HN 0.318 nan 8.280 nan 0.000 0.591 79 V N 2.593 122.427 119.914 -0.133 0.000 2.324 79 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 79 V C 2.383 178.480 176.094 0.006 0.000 1.060 79 V CA 2.367 64.548 62.300 -0.198 0.000 1.042 79 V CB -0.828 30.715 31.823 -0.466 0.000 0.650 79 V HN 1.093 nan 8.190 nan 0.000 0.450 80 G N -0.588 108.276 108.800 0.108 0.000 2.708 80 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.210 80 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.210 80 G C 0.252 175.236 174.900 0.140 0.000 1.141 80 G CA 0.069 45.278 45.100 0.181 0.000 0.788 80 G HN 0.472 nan 8.290 nan 0.000 0.531 81 D N 0.737 121.211 120.400 0.124 0.000 2.416 81 D HA 0.193 4.833 4.640 -0.000 0.000 0.240 81 D C 1.177 177.540 176.300 0.106 0.000 1.250 81 D CA 0.044 54.128 54.000 0.140 0.000 0.967 81 D CB 0.953 41.731 40.800 -0.037 0.000 1.059 81 D HN 0.150 nan 8.370 nan 0.000 0.512 82 L N 1.077 122.377 121.223 0.129 0.000 2.667 82 L HA 0.258 4.598 4.340 -0.000 0.000 0.232 82 L C 1.570 178.546 176.870 0.176 0.000 1.138 82 L CA -0.233 54.688 54.840 0.134 0.000 0.921 82 L CB -0.212 41.929 42.059 0.137 0.000 1.180 82 L HN 0.528 nan 8.230 nan 0.000 0.487 83 G N 1.012 109.907 108.800 0.157 0.000 2.596 83 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.258 83 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.258 83 G C -0.247 174.736 174.900 0.139 0.000 1.207 83 G CA -0.383 44.800 45.100 0.140 0.000 0.954 83 G HN 0.281 nan 8.290 nan 0.000 0.551 84 N N 0.001 118.767 118.700 0.110 0.000 2.262 84 N HA 0.611 5.351 4.740 -0.000 0.000 0.295 84 N C -0.224 175.289 175.510 0.005 0.000 1.161 84 N CA 0.241 53.340 53.050 0.080 0.000 0.767 84 N CB 2.574 41.094 38.487 0.055 0.000 1.499 84 N HN 1.242 nan 8.380 nan 0.000 0.476 85 V N -1.422 118.455 119.914 -0.062 0.000 2.732 85 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 85 V C -0.060 176.018 176.094 -0.028 0.000 1.053 85 V CA -0.388 61.812 62.300 -0.167 0.000 0.957 85 V CB 1.557 33.124 31.823 -0.427 0.000 1.018 85 V HN 0.596 nan 8.190 nan 0.000 0.452 86 T N 3.273 117.806 114.554 -0.035 0.000 2.833 86 T HA 0.756 5.106 4.350 -0.000 0.000 0.297 86 T C 0.063 174.773 174.700 0.017 0.000 1.015 86 T CA 0.079 62.189 62.100 0.017 0.000 0.963 86 T CB 1.127 69.993 68.868 -0.004 0.000 0.955 86 T HN 1.321 nan 8.240 nan 0.000 0.449 87 A N 3.461 126.327 122.820 0.078 0.000 2.327 87 A HA 0.617 4.937 4.320 -0.000 0.000 0.283 87 A C 0.398 178.002 177.584 0.034 0.000 1.127 87 A CA -0.803 51.262 52.037 0.046 0.000 0.810 87 A CB 0.198 19.249 19.000 0.086 0.000 1.066 87 A HN 0.862 nan 8.150 nan 0.000 0.492 88 D N 1.224 121.629 120.400 0.009 0.000 2.478 88 D HA 0.175 4.815 4.640 -0.000 0.000 0.269 88 D C 0.717 177.025 176.300 0.012 0.000 1.232 88 D CA -0.385 53.619 54.000 0.007 0.000 1.059 88 D CB 0.384 41.181 40.800 -0.004 0.000 1.104 88 D HN 0.408 nan 8.370 nan 0.000 0.566 89 K N -0.919 119.485 120.400 0.008 0.000 2.209 89 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 89 K C 1.359 177.962 176.600 0.006 0.000 1.048 89 K CA 0.647 56.940 56.287 0.009 0.000 0.940 89 K CB -0.244 32.259 32.500 0.005 0.000 0.729 89 K HN 0.422 nan 8.250 nan 0.000 0.451 90 N N 0.234 118.934 118.700 0.001 0.000 2.461 90 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 90 N C 0.648 176.153 175.510 -0.008 0.000 1.134 90 N CA 0.801 53.848 53.050 -0.004 0.000 0.878 90 N CB 0.480 38.963 38.487 -0.008 0.000 0.972 90 N HN 0.328 nan 8.380 nan 0.000 0.456 91 G N 0.406 109.204 108.800 -0.004 0.000 2.136 91 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 91 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 91 G C -0.240 174.638 174.900 -0.036 0.000 0.989 91 G CA 0.201 45.294 45.100 -0.013 0.000 0.682 91 G HN 0.177 nan 8.290 nan 0.000 0.522 92 V N 0.660 120.555 119.914 -0.032 0.000 2.370 92 V HA 0.783 4.903 4.120 -0.000 0.000 0.283 92 V C 0.561 176.624 176.094 -0.052 0.000 1.023 92 V CA -0.213 62.060 62.300 -0.046 0.000 0.857 92 V CB 1.564 33.365 31.823 -0.036 0.000 0.985 92 V HN 1.125 nan 8.190 nan 0.000 0.443 93 A N 6.625 129.397 122.820 -0.081 0.000 2.271 93 A HA 0.774 5.094 4.320 -0.000 0.000 0.317 93 A C -0.524 176.990 177.584 -0.117 0.000 1.245 93 A CA -0.527 51.452 52.037 -0.097 0.000 0.857 93 A CB 0.392 19.313 19.000 -0.132 0.000 1.175 93 A HN 0.611 nan 8.150 nan 0.000 0.512 94 I N 3.495 124.006 120.570 -0.097 0.000 2.371 94 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 94 I C 0.014 176.054 176.117 -0.129 0.000 1.028 94 I CA -0.369 60.873 61.300 -0.095 0.000 1.345 94 I CB 1.005 38.967 38.000 -0.062 0.000 1.407 94 I HN 0.281 nan 8.210 nan 0.000 0.501 95 V N 6.173 125.996 119.914 -0.151 0.000 2.383 95 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 95 V C -0.228 175.807 176.094 -0.098 0.000 1.036 95 V CA -0.294 61.892 62.300 -0.190 0.000 0.889 95 V CB 1.483 33.151 31.823 -0.258 0.000 0.985 95 V HN 0.728 nan 8.190 nan 0.000 0.459 96 D N 4.816 125.174 120.400 -0.069 0.000 2.337 96 D HA 0.493 5.133 4.640 -0.000 0.000 0.238 96 D C -1.025 175.273 176.300 -0.003 0.000 1.331 96 D CA -0.094 53.888 54.000 -0.031 0.000 0.967 96 D CB 0.626 41.408 40.800 -0.030 0.000 1.382 96 D HN 0.421 nan 8.370 nan 0.000 0.549 97 I N 2.247 122.831 120.570 0.023 0.000 2.647 97 I HA 0.502 4.672 4.170 -0.000 0.000 0.295 97 I C -0.680 175.472 176.117 0.059 0.000 1.078 97 I CA -1.213 60.121 61.300 0.056 0.000 1.048 97 I CB 2.468 40.537 38.000 0.116 0.000 1.239 97 I HN 0.005 nan 8.210 nan 0.000 0.421 98 V N 3.793 123.741 119.914 0.055 0.000 2.487 98 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 98 V C -1.095 175.037 176.094 0.062 0.000 1.028 98 V CA -0.422 61.913 62.300 0.058 0.000 0.860 98 V CB 1.936 33.784 31.823 0.041 0.000 0.991 98 V HN 0.695 nan 8.190 nan 0.000 0.427 99 D N 5.464 125.909 120.400 0.076 0.000 2.649 99 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 99 D C -1.925 174.408 176.300 0.056 0.000 1.112 99 D CA -1.600 52.440 54.000 0.066 0.000 0.850 99 D CB 3.332 44.184 40.800 0.087 0.000 1.399 99 D HN 0.273 nan 8.370 nan 0.000 0.503 100 P HA 0.055 nan 4.420 nan 0.000 0.245 100 P C 0.981 178.287 177.300 0.011 0.000 1.203 100 P CA -0.005 63.110 63.100 0.026 0.000 0.792 100 P CB 0.757 32.463 31.700 0.010 0.000 0.997 101 L N 0.349 121.562 121.223 -0.017 0.000 2.130 101 L HA 0.184 4.524 4.340 -0.000 0.000 0.200 101 L C 1.547 178.399 176.870 -0.029 0.000 1.075 101 L CA 0.496 55.280 54.840 -0.094 0.000 0.768 101 L CB -0.795 41.173 42.059 -0.152 0.000 0.933 101 L HN -0.140 nan 8.230 nan 0.000 0.451 102 I N -2.454 118.147 120.570 0.052 0.000 2.993 102 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 102 I C 0.441 176.647 176.117 0.149 0.000 1.215 102 I CA 0.165 61.548 61.300 0.138 0.000 1.393 102 I CB 0.472 38.557 38.000 0.142 0.000 1.371 102 I HN 0.029 nan 8.210 nan 0.000 0.602 103 S N 3.160 118.961 115.700 0.168 0.000 2.618 103 S HA 0.575 5.045 4.470 -0.000 0.000 0.277 103 S C 0.008 174.650 174.600 0.069 0.000 1.138 103 S CA -0.932 57.348 58.200 0.134 0.000 0.844 103 S CB 1.662 64.969 63.200 0.177 0.000 1.127 103 S HN 0.710 nan 8.310 nan 0.000 0.474 104 L N 2.213 123.464 121.223 0.046 0.000 2.667 104 L HA 0.352 4.692 4.340 -0.000 0.000 0.232 104 L C 0.214 177.085 176.870 0.002 0.000 1.138 104 L CA -0.045 54.795 54.840 0.001 0.000 0.921 104 L CB 0.068 42.136 42.059 0.015 0.000 1.180 104 L HN 0.687 nan 8.230 nan 0.000 0.487 105 S N -1.870 113.843 115.700 0.022 0.000 2.596 105 S HA 0.812 5.282 4.470 -0.000 0.000 0.270 105 S C -0.035 174.569 174.600 0.007 0.000 1.155 105 S CA -0.164 58.041 58.200 0.008 0.000 0.827 105 S CB 2.345 65.550 63.200 0.009 0.000 1.130 105 S HN 0.305 nan 8.310 nan 0.000 0.467 106 G N 1.479 110.270 108.800 -0.016 0.000 2.553 106 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 106 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 106 G C 0.470 175.328 174.900 -0.070 0.000 1.277 106 G CA 0.504 45.575 45.100 -0.048 0.000 0.910 106 G HN 1.018 nan 8.290 nan 0.000 0.576 107 E N -1.101 118.988 120.200 -0.185 0.000 2.110 107 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 107 E C 1.736 178.245 176.600 -0.152 0.000 0.988 107 E CA 1.680 57.918 56.400 -0.271 0.000 0.804 107 E CB -0.117 29.250 29.700 -0.555 0.000 0.745 107 E HN 0.511 nan 8.360 nan 0.000 0.458 108 Y N 0.200 120.578 120.300 0.130 0.000 2.470 108 Y HA 0.207 4.757 4.550 -0.000 0.000 0.284 108 Y C 0.734 176.792 175.900 0.263 0.000 1.188 108 Y CA -0.312 57.924 58.100 0.226 0.000 1.269 108 Y CB -0.126 38.398 38.460 0.106 0.000 1.094 108 Y HN -0.166 nan 8.280 nan 0.000 0.518 109 S N 1.633 117.456 115.700 0.206 0.000 2.546 109 S HA 0.047 4.517 4.470 -0.000 0.000 0.290 109 S C 1.248 175.804 174.600 -0.074 0.000 1.290 109 S CA -0.244 57.989 58.200 0.055 0.000 1.069 109 S CB 0.029 63.221 63.200 -0.013 0.000 0.846 109 S HN 0.509 nan 8.310 nan 0.000 0.495 110 I N 3.306 123.790 120.570 -0.143 0.000 3.956 110 I HA 0.365 4.535 4.170 -0.000 0.000 0.333 110 I C -0.154 175.766 176.117 -0.329 0.000 1.302 110 I CA -0.602 60.508 61.300 -0.316 0.000 1.122 110 I CB 0.014 37.850 38.000 -0.274 0.000 1.013 110 I HN 0.373 nan 8.210 nan 0.000 0.405 111 I N 3.773 124.197 120.570 -0.243 0.000 2.752 111 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 111 I C 1.607 177.621 176.117 -0.172 0.000 1.197 111 I CA 1.343 62.525 61.300 -0.197 0.000 1.432 111 I CB -0.424 37.503 38.000 -0.123 0.000 1.359 111 I HN 0.614 nan 8.210 nan 0.000 0.571 112 G N 6.049 114.762 108.800 -0.145 0.000 2.162 112 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 112 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 112 G C 0.669 175.492 174.900 -0.128 0.000 0.976 112 G CA 0.076 45.111 45.100 -0.108 0.000 0.655 112 G HN 0.606 nan 8.290 nan 0.000 0.533 113 R N -0.817 119.563 120.500 -0.200 0.000 2.867 113 R HA 0.723 5.063 4.340 -0.000 0.000 0.227 113 R C -0.486 175.734 176.300 -0.134 0.000 1.372 113 R CA -0.295 55.678 56.100 -0.212 0.000 1.083 113 R CB 0.684 30.741 30.300 -0.404 0.000 1.596 113 R HN 0.115 nan 8.270 nan 0.000 0.522 114 T N 1.289 115.793 114.554 -0.083 0.000 2.824 114 T HA 0.315 4.665 4.350 -0.000 0.000 0.282 114 T C -0.809 173.879 174.700 -0.020 0.000 0.993 114 T CA -0.580 61.499 62.100 -0.036 0.000 0.967 114 T CB 1.358 70.222 68.868 -0.007 0.000 0.960 114 T HN 0.213 nan 8.240 nan 0.000 0.441 115 M N 4.381 123.969 119.600 -0.020 0.000 2.180 115 M HA 0.516 4.996 4.480 -0.000 0.000 0.358 115 M C -1.217 175.046 176.300 -0.062 0.000 1.233 115 M CA -0.326 54.952 55.300 -0.037 0.000 1.114 115 M CB 0.469 33.103 32.600 0.057 0.000 1.594 115 M HN 0.342 nan 8.290 nan 0.000 0.467 116 V N 5.537 125.396 119.914 -0.092 0.000 2.588 116 V HA 0.625 4.745 4.120 -0.000 0.000 0.304 116 V C -1.022 175.074 176.094 0.003 0.000 1.042 116 V CA -0.942 61.273 62.300 -0.141 0.000 0.877 116 V CB 1.857 33.428 31.823 -0.420 0.000 0.996 116 V HN 0.652 nan 8.190 nan 0.000 0.425 117 V N 4.859 124.788 119.914 0.025 0.000 2.547 117 V HA 0.617 4.737 4.120 -0.000 0.000 0.299 117 V C -0.511 175.569 176.094 -0.022 0.000 1.040 117 V CA -0.177 62.215 62.300 0.153 0.000 0.913 117 V CB 1.549 33.469 31.823 0.162 0.000 0.992 117 V HN 0.920 nan 8.190 nan 0.000 0.449 118 H N 3.371 122.546 119.070 0.175 0.000 2.676 118 H HA 0.338 4.894 4.556 0.000 0.000 0.352 118 H C 0.505 175.991 175.328 0.263 0.000 1.193 118 H CA -0.165 56.002 56.048 0.198 0.000 1.243 118 H CB 2.174 32.083 29.762 0.244 0.000 1.751 118 H HN 0.826 nan 8.280 nan 0.000 0.567 119 E N 1.123 121.534 120.200 0.350 0.000 2.072 119 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 119 E C -0.390 176.358 176.600 0.247 0.000 0.985 119 E CA 1.098 57.669 56.400 0.285 0.000 0.801 119 E CB 0.380 30.189 29.700 0.182 0.000 0.750 119 E HN 0.415 nan 8.360 nan 0.000 0.452 120 K N 0.464 120.973 120.400 0.181 0.000 2.306 120 K HA 0.412 4.732 4.320 -0.000 0.000 0.236 120 K C -2.641 173.967 176.600 0.014 0.000 1.013 120 K CA -2.410 53.901 56.287 0.039 0.000 0.857 120 K CB 1.502 34.030 32.500 0.047 0.000 1.214 120 K HN -0.136 nan 8.250 nan 0.000 0.449 121 P HA -0.093 nan 4.420 nan 0.000 0.268 121 P C -0.988 176.343 177.300 0.052 0.000 1.208 121 P CA 0.127 63.219 63.100 -0.012 0.000 0.777 121 P CB 0.378 32.059 31.700 -0.031 0.000 0.875 122 D N 1.632 122.091 120.400 0.099 0.000 2.280 122 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 122 D C 0.333 176.714 176.300 0.134 0.000 1.129 122 D CA -0.314 53.783 54.000 0.162 0.000 0.848 122 D CB 0.488 41.467 40.800 0.298 0.000 1.107 122 D HN 0.287 nan 8.370 nan 0.000 0.471 123 D N 3.786 124.255 120.400 0.115 0.000 2.336 123 D HA -0.049 4.591 4.640 -0.000 0.000 0.229 123 D C 1.095 177.453 176.300 0.096 0.000 1.061 123 D CA -0.108 53.941 54.000 0.081 0.000 0.875 123 D CB -0.546 40.285 40.800 0.051 0.000 0.904 123 D HN 0.551 nan 8.370 nan 0.000 0.525 124 L N -1.161 120.159 121.223 0.161 0.000 3.865 124 L HA -0.204 4.136 4.340 -0.000 0.000 0.408 124 L C 1.161 178.058 176.870 0.044 0.000 1.209 124 L CA 0.158 55.052 54.840 0.090 0.000 0.940 124 L CB -2.246 39.830 42.059 0.028 0.000 1.971 124 L HN 0.425 nan 8.230 nan 0.000 0.899 125 G N 0.005 108.905 108.800 0.165 0.000 2.176 125 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 125 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 125 G C 0.576 175.496 174.900 0.034 0.000 1.024 125 G CA 0.531 45.688 45.100 0.095 0.000 0.755 125 G HN 0.585 nan 8.290 nan 0.000 0.507 126 R N -0.786 119.737 120.500 0.038 0.000 2.590 126 R HA 0.273 4.613 4.340 -0.000 0.000 0.410 126 R C 2.088 178.399 176.300 0.017 0.000 1.010 126 R CA 0.352 56.463 56.100 0.017 0.000 1.155 126 R CB 0.542 30.848 30.300 0.011 0.000 1.455 126 R HN 0.283 nan 8.270 nan 0.000 0.567 127 G N -0.229 108.584 108.800 0.022 0.000 2.712 127 G HA2 0.098 4.058 3.960 -0.000 0.000 0.212 127 G HA3 0.098 4.058 3.960 -0.000 0.000 0.212 127 G C 1.082 175.987 174.900 0.008 0.000 1.142 127 G CA 0.661 45.770 45.100 0.015 0.000 0.789 127 G HN 0.408 nan 8.290 nan 0.000 0.535 128 G N 0.140 108.944 108.800 0.007 0.000 2.179 128 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 128 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 128 G C 0.457 175.358 174.900 0.001 0.000 0.977 128 G CA 0.620 45.722 45.100 0.003 0.000 0.641 128 G HN 0.985 nan 8.290 nan 0.000 0.533 129 N N -0.210 118.491 118.700 0.001 0.000 2.671 129 N HA 0.444 5.184 4.740 -0.000 0.000 0.303 129 N C 0.857 176.365 175.510 -0.004 0.000 1.277 129 N CA -0.196 52.853 53.050 -0.002 0.000 0.933 129 N CB 0.675 39.160 38.487 -0.002 0.000 1.190 129 N HN 0.149 nan 8.380 nan 0.000 0.600 130 E N -0.788 119.408 120.200 -0.007 0.000 2.107 130 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 130 E C 0.796 177.384 176.600 -0.019 0.000 0.982 130 E CA 0.792 57.186 56.400 -0.010 0.000 0.809 130 E CB 0.119 29.813 29.700 -0.010 0.000 0.756 130 E HN 0.630 nan 8.360 nan 0.000 0.459 131 E N 0.302 120.488 120.200 -0.023 0.000 2.153 131 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 131 E C 1.889 178.453 176.600 -0.060 0.000 0.988 131 E CA 1.089 57.464 56.400 -0.043 0.000 0.811 131 E CB -0.346 29.333 29.700 -0.034 0.000 0.746 131 E HN 0.090 nan 8.360 nan 0.000 0.466 132 S N -1.290 114.393 115.700 -0.028 0.000 2.383 132 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 132 S C 1.951 176.565 174.600 0.024 0.000 1.030 132 S CA 1.836 60.033 58.200 -0.004 0.000 1.002 132 S CB -0.513 62.697 63.200 0.018 0.000 0.829 132 S HN 0.373 nan 8.310 nan 0.000 0.467 133 T N 0.767 115.328 114.554 0.011 0.000 3.055 133 T HA 0.130 4.480 4.350 -0.000 0.000 0.265 133 T C 1.609 176.330 174.700 0.034 0.000 1.111 133 T CA 0.809 62.925 62.100 0.027 0.000 1.118 133 T CB 0.009 68.880 68.868 0.005 0.000 0.909 133 T HN 0.443 nan 8.240 nan 0.000 0.501 134 K N 0.039 120.415 120.400 -0.040 0.000 2.240 134 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 134 K C 2.141 178.537 176.600 -0.340 0.000 1.053 134 K CA 1.129 57.363 56.287 -0.088 0.000 0.973 134 K CB 0.389 32.818 32.500 -0.119 0.000 0.924 134 K HN 0.284 nan 8.250 nan 0.000 0.477 135 T N -3.779 110.486 114.554 -0.481 0.000 3.016 135 T HA 0.224 4.574 4.350 -0.000 0.000 0.271 135 T C 1.204 175.483 174.700 -0.702 0.000 0.968 135 T CA 0.381 62.080 62.100 -0.668 0.000 0.891 135 T CB 1.059 69.723 68.868 -0.339 0.000 1.149 135 T HN 0.291 nan 8.240 nan 0.000 0.524 136 G N 2.736 111.204 108.800 -0.554 0.000 2.155 136 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 136 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 136 G C 0.432 175.303 174.900 -0.048 0.000 0.983 136 G CA 0.167 45.190 45.100 -0.128 0.000 0.676 136 G HN 0.660 nan 8.290 nan 0.000 0.528 137 N N -2.213 116.436 118.700 -0.085 0.000 2.714 137 N HA -0.278 4.462 4.740 -0.000 0.000 0.250 137 N C 1.424 176.931 175.510 -0.006 0.000 1.117 137 N CA 1.449 54.479 53.050 -0.032 0.000 0.719 137 N CB -1.340 37.143 38.487 -0.007 0.000 1.081 137 N HN 1.544 nan 8.380 nan 0.000 0.557 138 A N -0.032 122.767 122.820 -0.036 0.000 2.206 138 A HA 0.407 4.727 4.320 -0.000 0.000 0.211 138 A C 1.616 179.263 177.584 0.105 0.000 1.158 138 A CA 1.747 53.787 52.037 0.006 0.000 0.761 138 A CB -0.224 18.730 19.000 -0.076 0.000 0.801 138 A HN 1.122 nan 8.150 nan 0.000 0.473 139 G N -0.715 108.149 108.800 0.106 0.000 2.539 139 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 139 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 139 G C 0.303 175.389 174.900 0.311 0.000 1.233 139 G CA -0.092 45.110 45.100 0.170 0.000 0.936 139 G HN 0.869 nan 8.290 nan 0.000 0.571 140 S N 0.528 116.366 115.700 0.230 0.000 2.576 140 S HA 0.399 4.869 4.470 -0.000 0.000 0.272 140 S C 0.881 175.572 174.600 0.151 0.000 1.352 140 S CA -0.016 58.291 58.200 0.178 0.000 1.021 140 S CB 0.463 63.725 63.200 0.104 0.000 0.887 140 S HN 0.617 nan 8.310 nan 0.000 0.542 141 R N 2.115 122.617 120.500 0.004 0.000 2.205 141 R HA 0.232 4.572 4.340 -0.000 0.000 0.342 141 R C 0.696 176.931 176.300 -0.110 0.000 1.058 141 R CA -0.206 55.770 56.100 -0.206 0.000 0.904 141 R CB 0.145 30.320 30.300 -0.210 0.000 1.089 141 R HN 0.585 nan 8.270 nan 0.000 0.471 142 L N 1.509 122.674 121.223 -0.097 0.000 2.109 142 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 142 L C 0.890 177.723 176.870 -0.061 0.000 1.086 142 L CA 0.808 55.619 54.840 -0.049 0.000 0.760 142 L CB -0.038 41.999 42.059 -0.036 0.000 0.910 142 L HN 0.614 nan 8.230 nan 0.000 0.437 143 A N -1.279 121.492 122.820 -0.081 0.000 2.612 143 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 143 A C -1.221 176.319 177.584 -0.073 0.000 1.075 143 A CA -0.536 51.464 52.037 -0.061 0.000 0.680 143 A CB 1.278 20.253 19.000 -0.041 0.000 1.279 143 A HN 0.249 nan 8.150 nan 0.000 0.411 144 c N -0.903 117.663 118.600 -0.056 0.000 3.311 144 c HA 1.046 5.616 4.570 -0.000 0.000 0.325 144 c C 0.050 174.123 174.090 -0.027 0.000 1.352 144 c CA -0.064 56.230 56.329 -0.058 0.000 1.308 144 c CB 1.219 43.666 42.510 -0.104 0.000 1.619 144 c HN 2.397 nan 8.230 nan 0.000 0.469 145 G N 0.083 108.874 108.800 -0.015 0.000 2.720 145 G HA2 0.627 4.587 3.960 -0.000 0.000 0.295 145 G HA3 0.627 4.587 3.960 -0.000 0.000 0.295 145 G C -1.481 173.415 174.900 -0.007 0.000 1.437 145 G CA -0.536 44.562 45.100 -0.004 0.000 0.886 145 G HN 1.268 nan 8.290 nan 0.000 0.509 146 V N 1.582 121.489 119.914 -0.011 0.000 2.555 146 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 146 V C 0.568 176.642 176.094 -0.033 0.000 1.044 146 V CA -0.186 62.098 62.300 -0.027 0.000 1.026 146 V CB 1.096 32.906 31.823 -0.022 0.000 0.981 146 V HN 0.529 nan 8.190 nan 0.000 0.480 147 I N 4.538 125.058 120.570 -0.082 0.000 2.379 147 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 147 I C 0.983 177.033 176.117 -0.112 0.000 1.063 147 I CA 0.558 61.781 61.300 -0.129 0.000 1.351 147 I CB 0.673 38.460 38.000 -0.355 0.000 1.410 147 I HN 0.753 nan 8.210 nan 0.000 0.505 148 G N 6.387 115.156 108.800 -0.051 0.000 2.489 148 G HA2 0.664 4.624 3.960 -0.000 0.000 0.327 148 G HA3 0.664 4.624 3.960 -0.000 0.000 0.327 148 G C -0.396 174.495 174.900 -0.016 0.000 1.189 148 G CA -0.869 44.211 45.100 -0.033 0.000 0.962 148 G HN 0.468 nan 8.290 nan 0.000 0.486 149 I N 1.141 121.705 120.570 -0.010 0.000 2.618 149 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 149 I C 0.932 177.071 176.117 0.037 0.000 1.146 149 I CA 0.212 61.518 61.300 0.010 0.000 1.425 149 I CB 0.901 38.903 38.000 0.003 0.000 1.383 149 I HN 0.480 nan 8.210 nan 0.000 0.562 150 A N 7.078 129.936 122.820 0.063 0.000 2.330 150 A HA 0.531 4.851 4.320 -0.000 0.000 0.329 150 A C -0.116 177.507 177.584 0.066 0.000 1.135 150 A CA -0.786 51.299 52.037 0.081 0.000 0.817 150 A CB 1.152 20.233 19.000 0.136 0.000 1.269 150 A HN 0.725 nan 8.150 nan 0.000 0.469 151 K N 0.000 120.436 120.400 0.060 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.314 56.287 0.045 0.000 0.838 151 K CB 0.000 32.523 32.500 0.037 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543