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 2gbv_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG DATA SEQUENCE IAQ 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 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 T N -0.097 114.498 114.554 0.068 0.000 2.908 2 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 2 T C -0.945 173.811 174.700 0.093 0.000 1.034 2 T CA -0.413 61.725 62.100 0.065 0.000 1.010 2 T CB 0.892 69.787 68.868 0.046 0.000 1.068 2 T HN 0.659 nan 8.240 nan 0.000 0.481 3 K N 1.434 121.885 120.400 0.085 0.000 2.435 3 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 3 K C -1.165 175.481 176.600 0.076 0.000 0.954 3 K CA -1.072 55.283 56.287 0.112 0.000 0.820 3 K CB 2.356 34.926 32.500 0.116 0.000 1.292 3 K HN 0.715 nan 8.250 nan 0.000 0.436 4 A N 0.835 123.719 122.820 0.107 0.000 2.569 4 A HA 0.834 5.154 4.320 -0.000 0.000 0.290 4 A C -1.712 175.966 177.584 0.158 0.000 1.136 4 A CA -0.745 51.332 52.037 0.067 0.000 0.710 4 A CB 2.089 21.044 19.000 -0.075 0.000 1.303 4 A HN 0.397 nan 8.150 nan 0.000 0.413 5 V N -0.642 119.340 119.914 0.114 0.000 2.969 5 V HA 0.806 4.926 4.120 -0.000 0.000 0.304 5 V C -0.957 175.206 176.094 0.115 0.000 1.192 5 V CA 0.238 62.609 62.300 0.119 0.000 0.962 5 V CB 1.919 33.747 31.823 0.008 0.000 1.045 5 V HN 2.152 nan 8.190 nan 0.000 0.428 6 A N 5.065 127.979 122.820 0.157 0.000 2.356 6 A HA 0.833 5.153 4.320 -0.000 0.000 0.310 6 A C -1.214 176.400 177.584 0.049 0.000 1.075 6 A CA -0.520 51.580 52.037 0.105 0.000 0.746 6 A CB 1.893 21.002 19.000 0.181 0.000 1.221 6 A HN 1.088 nan 8.150 nan 0.000 0.443 7 V N 4.083 124.009 119.914 0.021 0.000 2.333 7 V HA 0.266 4.386 4.120 -0.000 0.000 0.274 7 V C -0.104 175.994 176.094 0.008 0.000 1.028 7 V CA -0.148 62.155 62.300 0.006 0.000 0.851 7 V CB 0.809 32.630 31.823 -0.004 0.000 1.000 7 V HN 0.741 nan 8.190 nan 0.000 0.456 8 L N 6.244 127.473 121.223 0.011 0.000 2.290 8 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 8 L C 0.234 177.101 176.870 -0.006 0.000 1.078 8 L CA 0.040 54.886 54.840 0.010 0.000 0.815 8 L CB 0.606 42.682 42.059 0.029 0.000 1.162 8 L HN 0.565 nan 8.230 nan 0.000 0.435 9 K N 1.761 122.153 120.400 -0.013 0.000 2.508 9 K HA 0.807 5.127 4.320 -0.000 0.000 0.260 9 K C -0.406 176.179 176.600 -0.025 0.000 0.949 9 K CA -0.739 55.537 56.287 -0.018 0.000 0.834 9 K CB 2.766 35.256 32.500 -0.016 0.000 1.365 9 K HN 0.702 nan 8.250 nan 0.000 0.437 10 G N -0.075 108.709 108.800 -0.026 0.000 2.815 10 G HA2 0.143 4.103 3.960 -0.000 0.000 0.305 10 G HA3 0.143 4.103 3.960 -0.000 0.000 0.305 10 G C -0.568 174.319 174.900 -0.022 0.000 1.277 10 G CA -0.398 44.685 45.100 -0.029 0.000 0.795 10 G HN 0.497 nan 8.290 nan 0.000 0.528 11 D N -0.275 120.113 120.400 -0.021 0.000 2.277 11 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 11 D C 1.573 177.865 176.300 -0.013 0.000 0.962 11 D CA 1.219 55.210 54.000 -0.015 0.000 0.865 11 D CB 0.283 41.076 40.800 -0.012 0.000 0.939 11 D HN 0.421 nan 8.370 nan 0.000 0.510 12 G N 0.821 109.612 108.800 -0.015 0.000 2.782 12 G HA2 0.295 4.255 3.960 -0.000 0.000 0.201 12 G HA3 0.295 4.255 3.960 -0.000 0.000 0.201 12 G C -1.624 173.266 174.900 -0.016 0.000 1.374 12 G CA -0.454 44.638 45.100 -0.013 0.000 1.039 12 G HN -0.066 nan 8.290 nan 0.000 0.576 13 P HA 0.126 nan 4.420 nan 0.000 0.245 13 P C 0.244 177.527 177.300 -0.028 0.000 1.206 13 P CA 0.002 63.090 63.100 -0.020 0.000 0.781 13 P CB 0.245 31.935 31.700 -0.017 0.000 0.994 14 V N 3.285 123.177 119.914 -0.036 0.000 2.485 14 V HA 0.062 4.182 4.120 -0.000 0.000 0.287 14 V C 0.636 176.708 176.094 -0.036 0.000 1.022 14 V CA 0.512 62.782 62.300 -0.049 0.000 1.067 14 V CB -0.411 31.372 31.823 -0.066 0.000 0.967 14 V HN 0.334 nan 8.190 nan 0.000 0.479 15 Q N 4.083 123.863 119.800 -0.034 0.000 2.482 15 Q HA 0.861 5.201 4.340 -0.000 0.000 0.286 15 Q C -0.488 175.498 176.000 -0.023 0.000 1.007 15 Q CA -0.829 54.960 55.803 -0.023 0.000 0.801 15 Q CB 2.858 31.584 28.738 -0.020 0.000 1.455 15 Q HN 0.778 nan 8.270 nan 0.000 0.398 16 G N 0.469 109.260 108.800 -0.015 0.000 2.356 16 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 16 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 16 G C -1.852 173.037 174.900 -0.017 0.000 1.423 16 G CA -0.874 44.215 45.100 -0.018 0.000 0.806 16 G HN 0.550 nan 8.290 nan 0.000 0.527 17 I N 0.989 121.537 120.570 -0.037 0.000 2.447 17 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 17 I C -0.814 175.233 176.117 -0.116 0.000 1.023 17 I CA -0.800 60.465 61.300 -0.059 0.000 1.083 17 I CB 1.897 39.858 38.000 -0.064 0.000 1.245 17 I HN 0.166 nan 8.210 nan 0.000 0.434 18 I N 5.770 126.267 120.570 -0.122 0.000 2.406 18 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 18 I C -0.347 175.517 176.117 -0.420 0.000 0.999 18 I CA -0.594 60.547 61.300 -0.265 0.000 1.124 18 I CB 1.502 39.424 38.000 -0.130 0.000 1.289 18 I HN 0.535 nan 8.210 nan 0.000 0.441 19 N N 6.263 124.478 118.700 -0.809 0.000 2.456 19 N HA 0.576 5.316 4.740 -0.000 0.000 0.296 19 N C -1.172 173.717 175.510 -1.035 0.000 1.102 19 N CA -0.257 52.224 53.050 -0.948 0.000 0.924 19 N CB 2.150 39.664 38.487 -1.622 0.000 1.186 19 N HN 0.265 nan 8.380 nan 0.000 0.492 20 F N 0.128 119.851 119.950 -0.378 0.000 2.540 20 F HA 0.362 4.889 4.527 -0.000 0.000 0.317 20 F C 0.403 176.249 175.800 0.078 0.000 1.104 20 F CA -0.801 57.154 58.000 -0.076 0.000 0.913 20 F CB 2.213 41.200 39.000 -0.022 0.000 1.170 20 F HN 0.346 nan 8.300 nan 0.000 0.450 21 E N 2.291 122.755 120.200 0.440 0.000 2.290 21 E HA 0.282 4.632 4.350 -0.000 0.000 0.274 21 E C -1.717 175.037 176.600 0.257 0.000 0.889 21 E CA -0.712 55.903 56.400 0.359 0.000 0.760 21 E CB 1.915 31.885 29.700 0.450 0.000 1.206 21 E HN 0.688 nan 8.360 nan 0.000 0.419 22 Q N 4.546 124.453 119.800 0.179 0.000 2.363 22 Q HA 0.208 4.548 4.340 -0.000 0.000 0.265 22 Q C 0.293 176.350 176.000 0.095 0.000 1.032 22 Q CA -0.319 55.562 55.803 0.130 0.000 0.746 22 Q CB 1.226 30.032 28.738 0.113 0.000 1.237 22 Q HN 0.644 nan 8.270 nan 0.000 0.475 23 K N 2.809 123.257 120.400 0.079 0.000 2.057 23 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 23 K C -0.382 176.245 176.600 0.045 0.000 1.049 23 K CA 1.379 57.700 56.287 0.056 0.000 0.931 23 K CB 0.406 32.930 32.500 0.040 0.000 0.714 23 K HN 0.558 nan 8.250 nan 0.000 0.440 24 E N 0.062 120.288 120.200 0.044 0.000 2.293 24 E HA 0.114 4.464 4.350 -0.000 0.000 0.270 24 E C -1.371 175.250 176.600 0.036 0.000 0.879 24 E CA -0.708 55.712 56.400 0.034 0.000 0.756 24 E CB 2.017 31.733 29.700 0.026 0.000 1.208 24 E HN 0.250 nan 8.360 nan 0.000 0.428 25 S N 2.692 118.410 115.700 0.029 0.000 2.549 25 S HA 0.056 4.526 4.470 -0.000 0.000 0.286 25 S C 0.710 175.323 174.600 0.022 0.000 1.314 25 S CA -0.126 58.090 58.200 0.027 0.000 1.062 25 S CB 0.451 63.663 63.200 0.020 0.000 0.865 25 S HN 0.789 nan 8.310 nan 0.000 0.498 26 N N 0.918 119.632 118.700 0.024 0.000 2.828 26 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 26 N C 0.223 175.749 175.510 0.026 0.000 1.044 26 N CA 1.413 54.473 53.050 0.017 0.000 0.851 26 N CB -1.493 36.993 38.487 -0.002 0.000 1.136 26 N HN 1.055 nan 8.380 nan 0.000 0.572 27 G N -0.857 107.965 108.800 0.037 0.000 2.537 27 G HA2 0.607 4.567 3.960 -0.000 0.000 0.297 27 G HA3 0.607 4.567 3.960 -0.000 0.000 0.297 27 G C -2.598 172.338 174.900 0.059 0.000 1.310 27 G CA -0.908 44.217 45.100 0.042 0.000 1.027 27 G HN 0.128 nan 8.290 nan 0.000 0.505 28 P HA 0.218 nan 4.420 nan 0.000 0.268 28 P C -0.421 176.942 177.300 0.105 0.000 1.205 28 P CA -0.283 62.864 63.100 0.077 0.000 0.771 28 P CB 1.049 32.786 31.700 0.062 0.000 0.858 29 V N 4.494 124.490 119.914 0.137 0.000 2.383 29 V HA 0.196 4.316 4.120 -0.000 0.000 0.275 29 V C 0.643 176.861 176.094 0.207 0.000 1.036 29 V CA -0.447 61.968 62.300 0.192 0.000 0.889 29 V CB 0.664 32.631 31.823 0.240 0.000 0.985 29 V HN 0.419 nan 8.190 nan 0.000 0.459 30 K N 3.646 124.185 120.400 0.232 0.000 2.276 30 K HA 0.586 4.906 4.320 -0.000 0.000 0.283 30 K C -0.933 175.884 176.600 0.361 0.000 1.044 30 K CA -0.371 56.068 56.287 0.254 0.000 0.944 30 K CB 1.612 34.227 32.500 0.193 0.000 1.012 30 K HN 0.475 nan 8.250 nan 0.000 0.472 31 V N 3.996 124.066 119.914 0.260 0.000 2.444 31 V HA 0.532 4.652 4.120 -0.000 0.000 0.294 31 V C -0.954 175.252 176.094 0.185 0.000 1.022 31 V CA -0.854 61.460 62.300 0.025 0.000 0.850 31 V CB 0.486 32.266 31.823 -0.072 0.000 0.992 31 V HN 0.956 nan 8.190 nan 0.000 0.426 32 W N 3.419 124.592 121.300 -0.212 0.000 3.137 32 W HA 0.930 5.590 4.660 -0.000 0.000 0.324 32 W C -0.175 176.266 176.519 -0.130 0.000 1.253 32 W CA -0.081 57.182 57.345 -0.137 0.000 1.183 32 W CB 1.268 30.676 29.460 -0.086 0.000 1.424 32 W HN 1.035 nan 8.180 nan 0.000 0.566 33 G N 0.424 109.207 108.800 -0.029 0.000 2.368 33 G HA2 0.441 4.401 3.960 -0.000 0.000 0.269 33 G HA3 0.441 4.401 3.960 -0.000 0.000 0.269 33 G C -1.655 173.219 174.900 -0.043 0.000 1.291 33 G CA -0.223 44.808 45.100 -0.115 0.000 0.903 33 G HN 1.148 nan 8.290 nan 0.000 0.483 34 S N -1.177 114.487 115.700 -0.060 0.000 2.569 34 S HA 0.832 5.302 4.470 -0.000 0.000 0.280 34 S C -1.170 173.396 174.600 -0.057 0.000 1.111 34 S CA -0.680 57.490 58.200 -0.050 0.000 0.887 34 S CB 1.227 64.412 63.200 -0.025 0.000 1.095 34 S HN 0.799 nan 8.310 nan 0.000 0.476 35 I N 3.516 124.047 120.570 -0.066 0.000 2.569 35 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 35 I C -0.495 175.585 176.117 -0.062 0.000 1.088 35 I CA -0.789 60.474 61.300 -0.062 0.000 1.047 35 I CB 2.272 40.224 38.000 -0.079 0.000 1.237 35 I HN 0.665 nan 8.210 nan 0.000 0.421 36 K N 2.722 123.090 120.400 -0.053 0.000 2.346 36 K HA 0.835 5.155 4.320 -0.000 0.000 0.238 36 K C 0.525 177.092 176.600 -0.055 0.000 1.039 36 K CA -0.497 55.762 56.287 -0.047 0.000 0.861 36 K CB 1.969 34.451 32.500 -0.031 0.000 1.278 36 K HN 0.746 nan 8.250 nan 0.000 0.460 37 G N 0.167 108.939 108.800 -0.046 0.000 2.136 37 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 37 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 37 G C -0.282 174.579 174.900 -0.064 0.000 0.989 37 G CA 0.303 45.377 45.100 -0.044 0.000 0.682 37 G HN 0.347 nan 8.290 nan 0.000 0.522 38 L N 1.018 122.186 121.223 -0.091 0.000 2.375 38 L HA 0.645 4.985 4.340 -0.000 0.000 0.268 38 L C 1.412 178.274 176.870 -0.015 0.000 1.058 38 L CA -0.390 54.357 54.840 -0.155 0.000 0.803 38 L CB 1.315 43.181 42.059 -0.321 0.000 1.212 38 L HN 0.324 nan 8.230 nan 0.000 0.451 39 T N -1.984 112.625 114.554 0.091 0.000 2.907 39 T HA 0.136 4.486 4.350 -0.000 0.000 0.298 39 T C -0.017 174.826 174.700 0.237 0.000 1.017 39 T CA -0.779 61.420 62.100 0.164 0.000 1.118 39 T CB 1.053 70.026 68.868 0.176 0.000 0.948 39 T HN 0.633 nan 8.240 nan 0.000 0.531 40 E N 1.293 121.564 120.200 0.119 0.000 2.529 40 E HA 0.375 4.725 4.350 -0.000 0.000 0.259 40 E C 0.757 177.398 176.600 0.069 0.000 0.966 40 E CA 0.850 57.301 56.400 0.087 0.000 0.937 40 E CB -0.547 29.178 29.700 0.043 0.000 0.923 40 E HN 1.140 nan 8.360 nan 0.000 0.468 41 G N 2.618 111.448 108.800 0.050 0.000 2.318 41 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.367 41 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.367 41 G C -1.034 173.816 174.900 -0.083 0.000 1.260 41 G CA -0.588 44.492 45.100 -0.034 0.000 1.055 41 G HN 0.549 nan 8.290 nan 0.000 0.484 42 L N 1.325 122.443 121.223 -0.176 0.000 2.326 42 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 42 L C 0.031 176.681 176.870 -0.367 0.000 1.092 42 L CA -0.654 54.094 54.840 -0.153 0.000 0.810 42 L CB 1.076 43.087 42.059 -0.082 0.000 1.153 42 L HN 0.533 nan 8.230 nan 0.000 0.439 43 H N 1.768 120.855 119.070 0.028 0.000 2.782 43 H HA 0.210 4.766 4.556 -0.000 0.000 0.347 43 H C 0.039 175.420 175.328 0.089 0.000 1.038 43 H CA -0.669 55.421 56.048 0.070 0.000 1.255 43 H CB 1.991 31.790 29.762 0.062 0.000 1.623 43 H HN 0.773 nan 8.280 nan 0.000 0.525 44 G N 1.813 110.742 108.800 0.216 0.000 2.391 44 G HA2 0.128 4.088 3.960 -0.000 0.000 0.234 44 G HA3 0.128 4.088 3.960 -0.000 0.000 0.234 44 G C -0.883 174.054 174.900 0.062 0.000 1.284 44 G CA 0.240 45.392 45.100 0.087 0.000 0.873 44 G HN 0.400 nan 8.290 nan 0.000 0.549 45 F N 2.553 122.153 119.950 -0.583 0.000 2.745 45 F HA 0.482 5.009 4.527 -0.000 0.000 0.343 45 F C -0.553 174.969 175.800 -0.463 0.000 1.196 45 F CA -0.910 56.892 58.000 -0.330 0.000 1.021 45 F CB 1.196 40.126 39.000 -0.116 0.000 1.297 45 F HN 0.646 nan 8.300 nan 0.000 0.486 46 H N 2.686 121.686 119.070 -0.116 0.000 2.961 46 H HA 0.645 5.201 4.556 -0.000 0.000 0.371 46 H C -1.300 173.966 175.328 -0.104 0.000 1.190 46 H CA -1.311 54.638 56.048 -0.166 0.000 1.138 46 H CB 2.019 31.571 29.762 -0.349 0.000 1.816 46 H HN 0.210 nan 8.280 nan 0.000 0.551 47 V N 2.964 122.901 119.914 0.038 0.000 2.406 47 V HA 0.109 4.229 4.120 -0.000 0.000 0.272 47 V C 0.186 176.334 176.094 0.089 0.000 1.043 47 V CA -0.369 61.963 62.300 0.053 0.000 0.915 47 V CB 0.111 31.939 31.823 0.009 0.000 0.988 47 V HN 0.717 nan 8.190 nan 0.000 0.466 48 H N 2.859 121.954 119.070 0.042 0.000 2.482 48 H HA 0.207 4.763 4.556 -0.000 0.000 0.344 48 H C 0.894 176.166 175.328 -0.093 0.000 1.151 48 H CA -0.333 55.748 56.048 0.055 0.000 1.300 48 H CB 2.177 31.996 29.762 0.094 0.000 1.494 48 H HN 0.758 nan 8.280 nan 0.000 0.542 49 E N 2.137 122.273 120.200 -0.107 0.000 2.058 49 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 49 E C -0.421 175.828 176.600 -0.585 0.000 0.997 49 E CA 1.132 57.250 56.400 -0.470 0.000 0.801 49 E CB 0.222 29.424 29.700 -0.832 0.000 0.746 49 E HN 0.259 nan 8.360 nan 0.000 0.450 50 F N -0.499 119.453 119.950 0.003 0.000 2.421 50 F HA 0.397 4.924 4.527 -0.000 0.000 0.337 50 F C 1.006 176.781 175.800 -0.041 0.000 1.105 50 F CA -0.672 57.309 58.000 -0.032 0.000 1.049 50 F CB 1.699 40.695 39.000 -0.007 0.000 1.139 50 F HN -0.116 nan 8.300 nan 0.000 0.479 51 G N 1.455 110.321 108.800 0.110 0.000 3.455 51 G HA2 0.060 4.020 3.960 -0.000 0.000 0.250 51 G HA3 0.060 4.020 3.960 -0.000 0.000 0.250 51 G C -0.672 174.255 174.900 0.046 0.000 1.071 51 G CA -0.130 44.991 45.100 0.035 0.000 1.812 51 G HN 0.514 nan 8.290 nan 0.000 0.643 52 D N 0.271 120.717 120.400 0.076 0.000 2.441 52 D HA 0.111 4.751 4.640 -0.000 0.000 0.231 52 D C 0.113 176.424 176.300 0.018 0.000 1.073 52 D CA -0.534 53.487 54.000 0.036 0.000 0.850 52 D CB 0.544 41.360 40.800 0.027 0.000 1.062 52 D HN 0.186 nan 8.370 nan 0.000 0.524 53 N N 2.448 121.147 118.700 -0.001 0.000 2.273 53 N HA -0.046 4.694 4.740 -0.000 0.000 0.231 53 N C 1.115 176.616 175.510 -0.015 0.000 1.134 53 N CA 0.088 53.131 53.050 -0.011 0.000 0.856 53 N CB 0.590 39.069 38.487 -0.015 0.000 1.068 53 N HN 0.437 nan 8.380 nan 0.000 0.510 54 T N -2.515 112.029 114.554 -0.016 0.000 2.833 54 T HA -0.014 4.335 4.350 -0.000 0.000 0.269 54 T C 1.220 175.909 174.700 -0.018 0.000 1.054 54 T CA 0.882 62.970 62.100 -0.019 0.000 1.135 54 T CB -0.012 68.841 68.868 -0.025 0.000 0.869 54 T HN 0.148 nan 8.240 nan 0.000 0.466 55 A N 0.605 123.415 122.820 -0.017 0.000 2.911 55 A HA 0.741 5.061 4.320 -0.000 0.000 0.304 55 A C 1.274 178.848 177.584 -0.018 0.000 1.144 55 A CA 0.025 52.052 52.037 -0.016 0.000 0.988 55 A CB -0.860 18.132 19.000 -0.014 0.000 1.141 55 A HN 1.083 nan 8.150 nan 0.000 0.552 56 G N 0.349 109.136 108.800 -0.021 0.000 2.582 56 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.288 56 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.288 56 G C 1.355 176.233 174.900 -0.037 0.000 1.247 56 G CA 0.556 45.639 45.100 -0.028 0.000 0.972 56 G HN 1.634 nan 8.290 nan 0.000 0.557 57 A N -1.809 120.976 122.820 -0.057 0.000 2.067 57 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 57 A C 2.521 180.053 177.584 -0.086 0.000 1.158 57 A CA 2.832 54.812 52.037 -0.096 0.000 0.661 57 A CB -0.788 18.127 19.000 -0.142 0.000 0.801 57 A HN 1.287 nan 8.150 nan 0.000 0.452 58 T N 0.769 115.297 114.554 -0.044 0.000 2.867 58 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 58 T C 1.999 176.709 174.700 0.017 0.000 1.057 58 T CA 1.666 63.758 62.100 -0.014 0.000 1.136 58 T CB -0.326 68.540 68.868 -0.004 0.000 0.874 58 T HN 0.739 nan 8.240 nan 0.000 0.466 59 S N 1.231 116.939 115.700 0.014 0.000 2.603 59 S HA 0.330 4.800 4.470 -0.000 0.000 0.220 59 S C 2.072 176.736 174.600 0.106 0.000 0.967 59 S CA 0.317 58.538 58.200 0.034 0.000 0.920 59 S CB -0.241 62.960 63.200 0.001 0.000 0.773 59 S HN 0.470 nan 8.310 nan 0.000 0.529 60 A N 1.453 124.335 122.820 0.104 0.000 2.209 60 A HA 0.506 4.826 4.320 -0.000 0.000 0.212 60 A C 1.567 179.351 177.584 0.333 0.000 1.158 60 A CA 0.590 52.734 52.037 0.179 0.000 0.742 60 A CB -1.239 17.784 19.000 0.038 0.000 0.790 60 A HN 1.320 nan 8.150 nan 0.000 0.472 61 G N -0.765 108.239 108.800 0.340 0.000 2.645 61 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.239 61 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.239 61 G C -2.541 172.552 174.900 0.321 0.000 1.331 61 G CA -0.221 45.102 45.100 0.372 0.000 0.890 61 G HN 0.470 nan 8.290 nan 0.000 0.572 62 P HA 0.289 nan 4.420 nan 0.000 0.289 62 P C -0.015 177.197 177.300 -0.146 0.000 1.299 62 P CA -0.440 62.653 63.100 -0.012 0.000 0.766 62 P CB 0.204 31.820 31.700 -0.140 0.000 1.226 63 H N -1.156 117.629 119.070 -0.474 0.000 2.972 63 H HA -0.015 4.541 4.556 -0.000 0.000 0.343 63 H C 0.083 175.234 175.328 -0.295 0.000 1.054 63 H CA -0.607 55.140 56.048 -0.500 0.000 1.412 63 H CB -0.179 29.389 29.762 -0.323 0.000 1.385 63 H HN 0.274 nan 8.280 nan 0.000 0.600 64 F N 3.568 123.399 119.950 -0.198 0.000 2.557 64 F HA -0.018 4.509 4.527 -0.000 0.000 0.384 64 F C 0.226 175.902 175.800 -0.206 0.000 1.057 64 F CA -0.450 57.415 58.000 -0.225 0.000 1.169 64 F CB -0.130 38.757 39.000 -0.189 0.000 1.070 64 F HN 0.496 nan 8.300 nan 0.000 0.554 65 N N 7.961 126.316 118.700 -0.575 0.000 2.687 65 N HA 0.315 5.055 4.740 -0.000 0.000 0.275 65 N C -2.173 173.044 175.510 -0.488 0.000 1.789 65 N CA -1.506 51.231 53.050 -0.522 0.000 0.806 65 N CB 0.555 38.733 38.487 -0.515 0.000 1.256 65 N HN 0.245 nan 8.380 nan 0.000 0.500 66 P HA -0.024 nan 4.420 nan 0.000 0.223 66 P C 0.794 177.959 177.300 -0.225 0.000 1.151 66 P CA 0.710 63.551 63.100 -0.432 0.000 0.787 66 P CB 0.506 31.886 31.700 -0.533 0.000 0.788 67 L N -1.075 120.016 121.223 -0.220 0.000 2.611 67 L HA 0.166 4.506 4.340 -0.000 0.000 0.229 67 L C 0.514 177.346 176.870 -0.063 0.000 1.137 67 L CA -0.088 54.696 54.840 -0.093 0.000 0.901 67 L CB -0.735 41.289 42.059 -0.058 0.000 1.098 67 L HN -0.167 nan 8.230 nan 0.000 0.456 68 S N 1.074 116.723 115.700 -0.085 0.000 3.550 68 S HA -0.165 4.305 4.470 -0.000 0.000 0.372 68 S C 0.523 175.125 174.600 0.004 0.000 0.966 68 S CA 0.674 58.846 58.200 -0.046 0.000 1.229 68 S CB -1.002 62.177 63.200 -0.036 0.000 0.917 68 S HN 0.478 nan 8.310 nan 0.000 0.496 69 R N 0.534 121.064 120.500 0.050 0.000 2.700 69 R HA 0.474 4.814 4.340 -0.000 0.000 0.253 69 R C 0.333 176.722 176.300 0.148 0.000 1.091 69 R CA -0.924 55.217 56.100 0.069 0.000 1.104 69 R CB 0.772 31.090 30.300 0.029 0.000 1.202 69 R HN 0.208 nan 8.270 nan 0.000 0.532 70 K N 0.821 121.241 120.400 0.033 0.000 2.126 70 K HA 0.079 4.399 4.320 -0.000 0.000 0.257 70 K C -0.021 176.387 176.600 -0.320 0.000 1.007 70 K CA -0.445 55.840 56.287 -0.004 0.000 0.928 70 K CB 0.444 32.934 32.500 -0.016 0.000 1.013 70 K HN 0.456 nan 8.250 nan 0.000 0.473 71 H N -0.524 118.235 119.070 -0.517 0.000 2.790 71 H HA 0.260 4.816 4.556 -0.000 0.000 0.358 71 H C 0.045 175.172 175.328 -0.334 0.000 1.103 71 H CA 1.142 56.748 56.048 -0.737 0.000 1.426 71 H CB 0.628 30.223 29.762 -0.277 0.000 1.424 71 H HN 0.683 nan 8.280 nan 0.000 0.599 72 G N 1.511 109.736 108.800 -0.959 0.000 2.682 72 G HA2 0.491 4.451 3.960 -0.000 0.000 0.303 72 G HA3 0.491 4.451 3.960 -0.000 0.000 0.303 72 G C -0.528 174.046 174.900 -0.544 0.000 1.341 72 G CA -0.512 44.247 45.100 -0.569 0.000 0.784 72 G HN 0.889 nan 8.290 nan 0.000 0.497 73 G N -0.808 107.845 108.800 -0.245 0.000 2.477 73 G HA2 0.573 4.533 3.960 -0.000 0.000 0.304 73 G HA3 0.573 4.533 3.960 -0.000 0.000 0.304 73 G C -1.002 173.848 174.900 -0.084 0.000 1.175 73 G CA -0.993 44.033 45.100 -0.123 0.000 0.907 73 G HN 0.339 nan 8.290 nan 0.000 0.509 74 P HA -0.073 nan 4.420 nan 0.000 0.219 74 P C 1.105 178.405 177.300 0.001 0.000 1.146 74 P CA 1.015 64.118 63.100 0.006 0.000 0.808 74 P CB 0.318 32.046 31.700 0.046 0.000 0.779 75 K N -0.383 120.013 120.400 -0.006 0.000 2.444 75 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 75 K C 0.263 176.853 176.600 -0.018 0.000 1.024 75 K CA 0.250 56.534 56.287 -0.005 0.000 1.077 75 K CB -0.160 32.340 32.500 -0.001 0.000 0.833 75 K HN 0.275 nan 8.250 nan 0.000 0.517 76 D N 1.233 121.611 120.400 -0.037 0.000 2.264 76 D HA -0.001 4.639 4.640 -0.000 0.000 0.249 76 D C 1.162 177.437 176.300 -0.042 0.000 1.070 76 D CA -0.030 53.942 54.000 -0.047 0.000 0.912 76 D CB 1.655 42.408 40.800 -0.079 0.000 1.193 76 D HN 0.090 nan 8.370 nan 0.000 0.427 77 E N 1.355 121.535 120.200 -0.033 0.000 2.047 77 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 77 E C 0.167 176.744 176.600 -0.039 0.000 0.987 77 E CA 0.697 57.082 56.400 -0.026 0.000 0.799 77 E CB 0.196 29.885 29.700 -0.018 0.000 0.752 77 E HN 0.371 nan 8.360 nan 0.000 0.449 78 E N 1.024 121.192 120.200 -0.053 0.000 1.944 78 E HA 0.043 4.393 4.350 -0.000 0.000 0.272 78 E C -0.844 175.678 176.600 -0.129 0.000 1.195 78 E CA -0.109 56.247 56.400 -0.073 0.000 0.926 78 E CB 0.112 29.773 29.700 -0.065 0.000 1.051 78 E HN 0.228 nan 8.360 nan 0.000 0.404 79 R N 2.098 122.517 120.500 -0.136 0.000 2.716 79 R HA 0.400 4.740 4.340 -0.000 0.000 0.271 79 R C -0.963 175.255 176.300 -0.136 0.000 1.028 79 R CA -0.985 54.983 56.100 -0.221 0.000 0.883 79 R CB 0.639 30.840 30.300 -0.165 0.000 1.250 79 R HN 0.360 nan 8.270 nan 0.000 0.465 80 H N -0.113 118.909 119.070 -0.080 0.000 2.629 80 H HA 0.109 4.665 4.556 -0.000 0.000 0.357 80 H C 1.113 176.363 175.328 -0.129 0.000 1.121 80 H CA -0.705 55.284 56.048 -0.099 0.000 1.406 80 H CB 1.708 31.465 29.762 -0.008 0.000 1.456 80 H HN 0.284 nan 8.280 nan 0.000 0.579 81 V N 2.649 122.489 119.914 -0.123 0.000 2.324 81 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 81 V C 2.340 178.447 176.094 0.021 0.000 1.060 81 V CA 2.370 64.577 62.300 -0.154 0.000 1.042 81 V CB -0.764 30.769 31.823 -0.483 0.000 0.650 81 V HN 1.091 nan 8.190 nan 0.000 0.450 82 G N -0.705 108.138 108.800 0.072 0.000 2.679 82 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.212 82 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.212 82 G C 0.271 175.216 174.900 0.075 0.000 1.137 82 G CA 0.017 45.183 45.100 0.110 0.000 0.787 82 G HN 0.469 nan 8.290 nan 0.000 0.534 83 D N 0.677 121.127 120.400 0.083 0.000 2.359 83 D HA 0.188 4.828 4.640 -0.000 0.000 0.250 83 D C 0.980 177.340 176.300 0.100 0.000 1.264 83 D CA 0.115 54.174 54.000 0.098 0.000 0.911 83 D CB 1.147 41.918 40.800 -0.047 0.000 1.056 83 D HN 0.123 nan 8.370 nan 0.000 0.499 84 L N 1.485 122.789 121.223 0.136 0.000 2.769 84 L HA 0.250 4.590 4.340 -0.000 0.000 0.240 84 L C 1.516 178.495 176.870 0.183 0.000 1.163 84 L CA -0.274 54.659 54.840 0.155 0.000 0.962 84 L CB -0.094 42.075 42.059 0.183 0.000 1.258 84 L HN 0.560 nan 8.230 nan 0.000 0.513 85 G N 1.112 109.994 108.800 0.136 0.000 2.514 85 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 85 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 85 G C -0.230 174.730 174.900 0.099 0.000 1.150 85 G CA -0.401 44.766 45.100 0.112 0.000 0.959 85 G HN 0.289 nan 8.290 nan 0.000 0.556 86 N N 0.330 119.076 118.700 0.076 0.000 2.269 86 N HA 0.597 5.337 4.740 -0.000 0.000 0.304 86 N C 0.152 175.647 175.510 -0.024 0.000 1.072 86 N CA 0.261 53.339 53.050 0.047 0.000 0.802 86 N CB 2.200 40.706 38.487 0.031 0.000 1.348 86 N HN 1.215 nan 8.380 nan 0.000 0.484 87 V N -0.936 118.926 119.914 -0.087 0.000 2.834 87 V HA 0.708 4.828 4.120 -0.000 0.000 0.313 87 V C 0.146 176.215 176.094 -0.041 0.000 1.060 87 V CA -0.359 61.832 62.300 -0.182 0.000 0.989 87 V CB 1.571 33.135 31.823 -0.432 0.000 1.041 87 V HN 0.548 nan 8.190 nan 0.000 0.459 88 T N 3.063 117.591 114.554 -0.043 0.000 2.791 88 T HA 0.729 5.079 4.350 -0.000 0.000 0.288 88 T C 0.017 174.729 174.700 0.020 0.000 0.999 88 T CA 0.115 62.219 62.100 0.007 0.000 0.952 88 T CB 1.094 69.955 68.868 -0.011 0.000 0.938 88 T HN 1.301 nan 8.240 nan 0.000 0.444 89 A N 3.725 126.596 122.820 0.086 0.000 2.328 89 A HA 0.571 4.891 4.320 -0.000 0.000 0.284 89 A C 0.528 178.136 177.584 0.040 0.000 1.160 89 A CA -0.829 51.244 52.037 0.060 0.000 0.818 89 A CB 0.125 19.188 19.000 0.105 0.000 1.087 89 A HN 0.866 nan 8.150 nan 0.000 0.504 90 D N 1.801 122.211 120.400 0.016 0.000 2.380 90 D HA 0.015 4.655 4.640 -0.000 0.000 0.254 90 D C 1.174 177.484 176.300 0.017 0.000 1.288 90 D CA 0.014 54.021 54.000 0.012 0.000 1.008 90 D CB 0.344 41.145 40.800 0.003 0.000 1.099 90 D HN 0.563 nan 8.370 nan 0.000 0.537 91 K N -1.125 119.282 120.400 0.012 0.000 2.280 91 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 91 K C 0.200 176.807 176.600 0.011 0.000 1.047 91 K CA 1.220 57.514 56.287 0.013 0.000 0.942 91 K CB -0.170 32.335 32.500 0.008 0.000 0.739 91 K HN 0.223 nan 8.250 nan 0.000 0.457 92 D N 0.432 120.837 120.400 0.007 0.000 2.328 92 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 92 D C 0.752 177.053 176.300 0.002 0.000 1.072 92 D CA 0.788 54.790 54.000 0.004 0.000 0.850 92 D CB 0.775 41.576 40.800 0.000 0.000 0.922 92 D HN 0.530 nan 8.370 nan 0.000 0.516 93 G N 0.573 109.377 108.800 0.006 0.000 2.136 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 93 G C 0.259 175.148 174.900 -0.019 0.000 0.989 93 G CA 0.136 45.236 45.100 0.000 0.000 0.682 93 G HN 0.270 nan 8.290 nan 0.000 0.522 94 V N 0.673 120.579 119.914 -0.014 0.000 2.370 94 V HA 0.774 4.894 4.120 -0.000 0.000 0.283 94 V C 0.587 176.664 176.094 -0.028 0.000 1.023 94 V CA -0.273 62.011 62.300 -0.025 0.000 0.857 94 V CB 1.570 33.382 31.823 -0.018 0.000 0.985 94 V HN 1.108 nan 8.190 nan 0.000 0.443 95 A N 3.755 126.545 122.820 -0.050 0.000 2.249 95 A HA 0.583 4.903 4.320 -0.000 0.000 0.314 95 A C -0.340 177.199 177.584 -0.075 0.000 1.290 95 A CA -0.579 51.418 52.037 -0.066 0.000 0.893 95 A CB 0.187 19.125 19.000 -0.103 0.000 1.165 95 A HN 0.765 nan 8.150 nan 0.000 0.530 96 D N 2.755 123.120 120.400 -0.057 0.000 2.396 96 D HA 0.328 4.968 4.640 -0.000 0.000 0.225 96 D C -0.305 175.959 176.300 -0.060 0.000 1.121 96 D CA 0.183 54.157 54.000 -0.043 0.000 0.853 96 D CB 1.649 42.439 40.800 -0.017 0.000 1.043 96 D HN 0.200 nan 8.370 nan 0.000 0.500 97 V N 1.785 121.653 119.914 -0.076 0.000 2.509 97 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 97 V C 0.516 176.612 176.094 0.004 0.000 1.047 97 V CA -0.206 62.027 62.300 -0.112 0.000 0.952 97 V CB 1.580 33.269 31.823 -0.223 0.000 0.988 97 V HN 0.510 nan 8.190 nan 0.000 0.469 98 S N 5.566 121.268 115.700 0.003 0.000 2.446 98 S HA 0.622 5.092 4.470 -0.000 0.000 0.230 98 S C -1.146 173.480 174.600 0.042 0.000 1.051 98 S CA -0.397 57.839 58.200 0.059 0.000 1.113 98 S CB 0.125 63.343 63.200 0.030 0.000 1.184 98 S HN 0.542 nan 8.310 nan 0.000 0.435 99 I N 2.748 123.365 120.570 0.078 0.000 2.785 99 I HA 0.567 4.737 4.170 -0.000 0.000 0.302 99 I C -0.297 175.881 176.117 0.103 0.000 1.069 99 I CA -0.599 60.752 61.300 0.084 0.000 1.045 99 I CB 2.310 40.382 38.000 0.121 0.000 1.236 99 I HN 0.521 nan 8.210 nan 0.000 0.429 100 E N 3.296 123.549 120.200 0.088 0.000 2.246 100 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 100 E C -1.908 174.749 176.600 0.096 0.000 0.880 100 E CA -0.562 55.895 56.400 0.094 0.000 0.762 100 E CB 2.111 31.849 29.700 0.063 0.000 1.180 100 E HN 0.537 nan 8.360 nan 0.000 0.416 101 D N 1.071 121.542 120.400 0.117 0.000 2.879 101 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 101 D C -0.258 176.107 176.300 0.108 0.000 1.171 101 D CA -0.419 53.648 54.000 0.111 0.000 0.868 101 D CB 1.608 42.489 40.800 0.136 0.000 1.598 101 D HN 0.264 nan 8.370 nan 0.000 0.497 102 S N 0.902 116.655 115.700 0.088 0.000 2.539 102 S HA 0.117 4.587 4.470 -0.000 0.000 0.221 102 S C 1.190 175.845 174.600 0.092 0.000 0.987 102 S CA -0.265 57.983 58.200 0.080 0.000 0.929 102 S CB 0.495 63.729 63.200 0.056 0.000 0.832 102 S HN 0.307 nan 8.310 nan 0.000 0.492 103 V N 2.491 122.471 119.914 0.110 0.000 2.672 103 V HA 0.262 4.382 4.120 -0.000 0.000 0.242 103 V C 1.223 177.443 176.094 0.209 0.000 1.059 103 V CA 0.312 62.702 62.300 0.150 0.000 1.081 103 V CB -0.447 31.442 31.823 0.111 0.000 0.752 103 V HN 0.661 nan 8.190 nan 0.000 0.472 104 I N -0.786 119.884 120.570 0.167 0.000 2.836 104 I HA 0.462 4.632 4.170 -0.000 0.000 0.285 104 I C 0.121 176.337 176.117 0.166 0.000 1.174 104 I CA 0.631 62.037 61.300 0.177 0.000 1.405 104 I CB 0.757 38.852 38.000 0.158 0.000 1.385 104 I HN 0.125 nan 8.210 nan 0.000 0.594 105 S N 3.487 119.278 115.700 0.152 0.000 2.618 105 S HA 0.571 5.041 4.470 -0.000 0.000 0.277 105 S C 0.113 174.743 174.600 0.051 0.000 1.138 105 S CA -0.938 57.327 58.200 0.108 0.000 0.844 105 S CB 1.721 64.987 63.200 0.110 0.000 1.127 105 S HN 0.724 nan 8.310 nan 0.000 0.474 106 L N 2.029 123.273 121.223 0.035 0.000 2.640 106 L HA 0.325 4.665 4.340 -0.000 0.000 0.230 106 L C 0.339 177.208 176.870 -0.002 0.000 1.123 106 L CA -0.030 54.803 54.840 -0.011 0.000 0.900 106 L CB 0.064 42.127 42.059 0.007 0.000 1.146 106 L HN 0.654 nan 8.230 nan 0.000 0.484 107 S N -1.434 114.280 115.700 0.023 0.000 2.618 107 S HA 0.855 5.325 4.470 -0.000 0.000 0.277 107 S C -0.004 174.620 174.600 0.040 0.000 1.138 107 S CA -0.206 58.007 58.200 0.022 0.000 0.844 107 S CB 2.488 65.700 63.200 0.019 0.000 1.127 107 S HN 0.284 nan 8.310 nan 0.000 0.474 108 G N 1.310 110.131 108.800 0.035 0.000 2.681 108 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 108 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 108 G C -0.192 174.762 174.900 0.091 0.000 1.353 108 G CA 0.393 45.520 45.100 0.044 0.000 0.872 108 G HN 0.731 nan 8.290 nan 0.000 0.557 109 D N -0.505 119.961 120.400 0.111 0.000 2.182 109 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 109 D C 1.839 178.376 176.300 0.394 0.000 0.986 109 D CA 1.648 55.773 54.000 0.207 0.000 0.847 109 D CB -0.191 40.723 40.800 0.190 0.000 0.942 109 D HN 0.607 nan 8.370 nan 0.000 0.467 110 H N -0.592 118.568 119.070 0.151 0.000 2.526 110 H HA 0.425 4.981 4.556 -0.000 0.000 0.274 110 H C 0.414 175.868 175.328 0.210 0.000 0.999 110 H CA -0.492 55.705 56.048 0.249 0.000 1.157 110 H CB 0.401 30.242 29.762 0.132 0.000 1.407 110 H HN 0.003 nan 8.280 nan 0.000 0.568 111 A N 1.827 124.765 122.820 0.196 0.000 2.567 111 A HA 0.009 4.329 4.320 -0.000 0.000 0.240 111 A C 1.371 178.896 177.584 -0.099 0.000 1.053 111 A CA 0.090 52.149 52.037 0.037 0.000 0.755 111 A CB -0.387 18.611 19.000 -0.003 0.000 0.978 111 A HN 0.625 nan 8.150 nan 0.000 0.507 112 I N 0.927 121.404 120.570 -0.155 0.000 3.956 112 I HA 0.251 4.421 4.170 -0.000 0.000 0.333 112 I C -0.207 175.725 176.117 -0.307 0.000 1.302 112 I CA -0.517 60.610 61.300 -0.288 0.000 1.122 112 I CB -0.114 37.730 38.000 -0.261 0.000 1.013 112 I HN 0.294 nan 8.210 nan 0.000 0.405 113 I N 3.833 124.261 120.570 -0.237 0.000 2.668 113 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 113 I C 1.555 177.566 176.117 -0.176 0.000 1.168 113 I CA 1.373 62.555 61.300 -0.197 0.000 1.424 113 I CB -0.362 37.560 38.000 -0.129 0.000 1.377 113 I HN 0.618 nan 8.210 nan 0.000 0.560 114 G N 6.150 114.858 108.800 -0.153 0.000 2.179 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 114 G C 0.581 175.404 174.900 -0.128 0.000 0.977 114 G CA -0.126 44.905 45.100 -0.115 0.000 0.641 114 G HN 0.597 nan 8.290 nan 0.000 0.533 115 R N -0.550 119.835 120.500 -0.191 0.000 2.719 115 R HA 0.702 5.042 4.340 -0.000 0.000 0.233 115 R C -0.524 175.700 176.300 -0.126 0.000 1.257 115 R CA -0.325 55.657 56.100 -0.196 0.000 1.109 115 R CB 0.685 30.768 30.300 -0.361 0.000 1.447 115 R HN 0.115 nan 8.270 nan 0.000 0.537 116 T N 1.689 116.201 114.554 -0.069 0.000 2.779 116 T HA 0.279 4.629 4.350 -0.000 0.000 0.280 116 T C -0.839 173.860 174.700 -0.001 0.000 0.987 116 T CA -0.609 61.477 62.100 -0.025 0.000 0.966 116 T CB 1.083 69.954 68.868 0.004 0.000 0.933 116 T HN 0.152 nan 8.240 nan 0.000 0.442 117 L N 5.378 126.587 121.223 -0.022 0.000 2.305 117 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 117 L C -0.900 175.950 176.870 -0.035 0.000 1.085 117 L CA -0.013 54.803 54.840 -0.039 0.000 0.813 117 L CB 0.632 42.690 42.059 -0.002 0.000 1.157 117 L HN 0.431 nan 8.230 nan 0.000 0.436 118 V N 5.656 125.554 119.914 -0.027 0.000 2.709 118 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 118 V C -0.662 175.455 176.094 0.038 0.000 1.062 118 V CA -0.795 61.483 62.300 -0.036 0.000 0.901 118 V CB 1.956 33.704 31.823 -0.126 0.000 1.003 118 V HN 0.548 nan 8.190 nan 0.000 0.425 119 V N 4.573 124.513 119.914 0.044 0.000 2.459 119 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 119 V C -0.455 175.663 176.094 0.041 0.000 1.029 119 V CA -0.185 62.224 62.300 0.182 0.000 0.874 119 V CB 1.471 33.417 31.823 0.206 0.000 0.985 119 V HN 0.923 nan 8.190 nan 0.000 0.438 120 H N 3.738 122.924 119.070 0.194 0.000 2.559 120 H HA 0.318 4.874 4.556 -0.000 0.000 0.343 120 H C 0.610 176.098 175.328 0.267 0.000 1.209 120 H CA 0.267 56.441 56.048 0.210 0.000 1.287 120 H CB 1.989 31.905 29.762 0.256 0.000 1.650 120 H HN 0.864 nan 8.280 nan 0.000 0.567 121 E N 0.968 121.381 120.200 0.354 0.000 2.107 121 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 121 E C -0.167 176.610 176.600 0.296 0.000 0.982 121 E CA 0.918 57.505 56.400 0.313 0.000 0.809 121 E CB 0.452 30.266 29.700 0.189 0.000 0.756 121 E HN 0.310 nan 8.360 nan 0.000 0.459 122 K N 0.221 120.744 120.400 0.204 0.000 2.280 122 K HA 0.595 4.915 4.320 -0.000 0.000 0.234 122 K C -0.759 175.856 176.600 0.024 0.000 1.028 122 K CA -0.697 55.625 56.287 0.058 0.000 0.882 122 K CB 1.669 34.207 32.500 0.063 0.000 1.194 122 K HN 0.132 nan 8.250 nan 0.000 0.458 123 A N 1.204 124.001 122.820 -0.038 0.000 2.462 123 A HA 0.010 4.330 4.320 -0.000 0.000 0.243 123 A C -0.312 177.303 177.584 0.052 0.000 1.076 123 A CA 0.018 52.047 52.037 -0.013 0.000 0.773 123 A CB 0.052 19.033 19.000 -0.032 0.000 1.010 123 A HN 0.651 nan 8.150 nan 0.000 0.493 124 D N 1.447 121.902 120.400 0.093 0.000 2.343 124 D HA 0.109 4.749 4.640 -0.000 0.000 0.255 124 D C 0.385 176.762 176.300 0.127 0.000 1.187 124 D CA -0.107 53.989 54.000 0.160 0.000 0.875 124 D CB 0.935 41.892 40.800 0.262 0.000 1.136 124 D HN 0.551 nan 8.370 nan 0.000 0.469 125 D N 3.866 124.337 120.400 0.119 0.000 2.363 125 D HA -0.090 4.550 4.640 -0.000 0.000 0.226 125 D C 1.195 177.559 176.300 0.106 0.000 1.020 125 D CA -0.051 54.002 54.000 0.088 0.000 0.892 125 D CB -0.510 40.327 40.800 0.061 0.000 0.900 125 D HN 0.566 nan 8.370 nan 0.000 0.531 126 L N -1.370 119.958 121.223 0.175 0.000 4.040 126 L HA -0.224 4.116 4.340 -0.000 0.000 0.410 126 L C 1.311 178.196 176.870 0.025 0.000 1.187 126 L CA 0.176 55.064 54.840 0.080 0.000 0.956 126 L CB -2.215 39.854 42.059 0.018 0.000 2.022 126 L HN 0.418 nan 8.230 nan 0.000 0.897 127 G N -1.087 107.828 108.800 0.190 0.000 2.159 127 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.256 127 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.256 127 G C 0.708 175.638 174.900 0.049 0.000 0.977 127 G CA 0.541 45.720 45.100 0.132 0.000 0.652 127 G HN 0.371 nan 8.290 nan 0.000 0.531 128 K N 0.497 120.922 120.400 0.042 0.000 2.372 128 K HA 0.274 4.594 4.320 -0.000 0.000 0.200 128 K C 2.138 178.752 176.600 0.022 0.000 1.022 128 K CA 0.569 56.868 56.287 0.020 0.000 1.125 128 K CB 0.426 32.934 32.500 0.012 0.000 0.855 128 K HN 0.382 nan 8.250 nan 0.000 0.524 129 G N 1.190 110.009 108.800 0.031 0.000 2.509 129 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 129 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 129 G C 1.040 175.949 174.900 0.015 0.000 1.124 129 G CA 0.591 45.705 45.100 0.023 0.000 0.776 129 G HN 0.388 nan 8.290 nan 0.000 0.547 130 G N -0.311 108.497 108.800 0.013 0.000 2.147 130 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 130 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 130 G C 0.043 174.947 174.900 0.007 0.000 1.005 130 G CA 0.598 45.703 45.100 0.008 0.000 0.713 130 G HN 1.112 nan 8.290 nan 0.000 0.515 131 N N -1.782 116.923 118.700 0.007 0.000 2.509 131 N HA 0.564 5.304 4.740 -0.000 0.000 0.280 131 N C 0.569 176.080 175.510 0.002 0.000 1.306 131 N CA -0.364 52.688 53.050 0.004 0.000 0.782 131 N CB 0.799 39.288 38.487 0.002 0.000 1.493 131 N HN 0.013 nan 8.380 nan 0.000 0.498 132 E N -0.479 119.720 120.200 -0.001 0.000 2.072 132 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 132 E C 0.901 177.495 176.600 -0.011 0.000 0.985 132 E CA 1.037 57.435 56.400 -0.003 0.000 0.801 132 E CB 0.092 29.790 29.700 -0.004 0.000 0.750 132 E HN 0.691 nan 8.360 nan 0.000 0.452 133 E N 0.267 120.457 120.200 -0.017 0.000 2.118 133 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 133 E C 1.922 178.493 176.600 -0.048 0.000 0.992 133 E CA 1.367 57.746 56.400 -0.035 0.000 0.804 133 E CB -0.356 29.327 29.700 -0.028 0.000 0.741 133 E HN 0.095 nan 8.360 nan 0.000 0.458 134 S N -1.051 114.637 115.700 -0.019 0.000 2.382 134 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 134 S C 1.947 176.568 174.600 0.035 0.000 1.027 134 S CA 1.923 60.126 58.200 0.005 0.000 0.991 134 S CB -0.696 62.522 63.200 0.030 0.000 0.823 134 S HN 0.624 nan 8.310 nan 0.000 0.469 135 T N -1.788 112.782 114.554 0.027 0.000 3.113 135 T HA 0.181 4.531 4.350 -0.000 0.000 0.263 135 T C 1.382 176.124 174.700 0.070 0.000 1.143 135 T CA 0.658 62.788 62.100 0.050 0.000 1.090 135 T CB -0.062 68.823 68.868 0.028 0.000 0.922 135 T HN 0.399 nan 8.240 nan 0.000 0.521 136 K N 0.617 121.013 120.400 -0.006 0.000 2.309 136 K HA 0.141 4.461 4.320 -0.000 0.000 0.210 136 K C 2.333 178.764 176.600 -0.282 0.000 1.114 136 K CA 1.014 57.274 56.287 -0.045 0.000 0.912 136 K CB 0.418 32.864 32.500 -0.090 0.000 1.198 136 K HN 0.407 nan 8.250 nan 0.000 0.471 137 T N -3.263 111.049 114.554 -0.403 0.000 2.975 137 T HA 0.226 4.576 4.350 -0.000 0.000 0.257 137 T C 1.315 175.638 174.700 -0.630 0.000 1.003 137 T CA 0.430 62.185 62.100 -0.575 0.000 0.932 137 T CB 0.979 69.658 68.868 -0.315 0.000 1.087 137 T HN 0.321 nan 8.240 nan 0.000 0.512 138 G N 2.664 111.141 108.800 -0.539 0.000 2.155 138 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 138 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 138 G C 0.372 175.246 174.900 -0.045 0.000 0.983 138 G CA 0.108 45.104 45.100 -0.173 0.000 0.676 138 G HN 0.633 nan 8.290 nan 0.000 0.528 139 N N -2.144 116.510 118.700 -0.076 0.000 2.735 139 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 139 N C 1.325 176.838 175.510 0.005 0.000 1.083 139 N CA 1.443 54.480 53.050 -0.023 0.000 0.703 139 N CB -1.347 37.141 38.487 0.001 0.000 1.005 139 N HN 1.558 nan 8.380 nan 0.000 0.550 140 A N -0.203 122.607 122.820 -0.016 0.000 2.238 140 A HA 0.452 4.772 4.320 -0.000 0.000 0.208 140 A C 1.558 179.216 177.584 0.124 0.000 1.177 140 A CA 1.502 53.554 52.037 0.026 0.000 0.804 140 A CB -0.118 18.845 19.000 -0.061 0.000 0.823 140 A HN 1.155 nan 8.150 nan 0.000 0.482 141 G N -0.216 108.656 108.800 0.119 0.000 2.598 141 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.244 141 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.244 141 G C 0.406 175.495 174.900 0.314 0.000 1.302 141 G CA 0.306 45.511 45.100 0.175 0.000 0.903 141 G HN 1.772 nan 8.290 nan 0.000 0.575 142 S N -0.332 115.502 115.700 0.224 0.000 2.589 142 S HA 0.516 4.986 4.470 -0.000 0.000 0.265 142 S C 0.500 175.178 174.600 0.129 0.000 1.342 142 S CA 0.509 58.811 58.200 0.170 0.000 1.005 142 S CB 0.821 64.074 63.200 0.089 0.000 0.909 142 S HN 0.822 nan 8.310 nan 0.000 0.555 143 R N 1.532 122.009 120.500 -0.038 0.000 2.198 143 R HA 0.376 4.716 4.340 -0.000 0.000 0.339 143 R C 0.447 176.668 176.300 -0.132 0.000 1.020 143 R CA -0.345 55.600 56.100 -0.259 0.000 0.864 143 R CB 0.524 30.656 30.300 -0.280 0.000 1.105 143 R HN 0.645 nan 8.270 nan 0.000 0.463 144 L N 1.326 122.482 121.223 -0.113 0.000 2.202 144 L HA 0.267 4.607 4.340 -0.000 0.000 0.205 144 L C 0.800 177.633 176.870 -0.062 0.000 1.083 144 L CA 0.501 55.307 54.840 -0.056 0.000 0.790 144 L CB 0.143 42.180 42.059 -0.035 0.000 0.942 144 L HN 0.618 nan 8.230 nan 0.000 0.452 145 A N -0.643 122.133 122.820 -0.073 0.000 2.587 145 A HA 0.844 5.164 4.320 -0.000 0.000 0.293 145 A C -1.498 176.049 177.584 -0.061 0.000 1.087 145 A CA 0.008 52.013 52.037 -0.053 0.000 0.692 145 A CB 1.671 20.653 19.000 -0.031 0.000 1.291 145 A HN 0.052 nan 8.150 nan 0.000 0.407 146 A N -0.414 122.378 122.820 -0.047 0.000 2.606 146 A HA 0.945 5.265 4.320 -0.000 0.000 0.293 146 A C -0.338 177.232 177.584 -0.024 0.000 1.082 146 A CA -0.079 51.929 52.037 -0.048 0.000 0.685 146 A CB 1.545 20.497 19.000 -0.080 0.000 1.284 146 A HN 2.470 nan 8.150 nan 0.000 0.408 147 G N -0.271 108.520 108.800 -0.015 0.000 2.766 147 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 147 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 147 G C -1.115 173.776 174.900 -0.014 0.000 1.431 147 G CA -0.438 44.657 45.100 -0.007 0.000 1.042 147 G HN 1.116 nan 8.290 nan 0.000 0.542 148 V N 2.523 122.423 119.914 -0.022 0.000 2.637 148 V HA 0.166 4.286 4.120 -0.000 0.000 0.296 148 V C 0.672 176.736 176.094 -0.050 0.000 1.046 148 V CA -0.019 62.258 62.300 -0.038 0.000 1.066 148 V CB 1.009 32.812 31.823 -0.033 0.000 0.968 148 V HN 0.549 nan 8.190 nan 0.000 0.483 149 I N 4.614 125.125 120.570 -0.098 0.000 2.363 149 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 149 I C 0.963 177.002 176.117 -0.130 0.000 1.075 149 I CA 0.542 61.751 61.300 -0.150 0.000 1.333 149 I CB 0.612 38.414 38.000 -0.331 0.000 1.415 149 I HN 0.740 nan 8.210 nan 0.000 0.502 150 G N 6.498 115.249 108.800 -0.081 0.000 2.454 150 G HA2 0.677 4.637 3.960 -0.000 0.000 0.329 150 G HA3 0.677 4.637 3.960 -0.000 0.000 0.329 150 G C -0.430 174.440 174.900 -0.049 0.000 1.177 150 G CA -0.817 44.248 45.100 -0.058 0.000 0.951 150 G HN 0.467 nan 8.290 nan 0.000 0.485 151 I N 1.177 121.725 120.570 -0.038 0.000 2.618 151 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 151 I C 0.918 177.034 176.117 -0.003 0.000 1.146 151 I CA 0.129 61.416 61.300 -0.021 0.000 1.425 151 I CB 1.073 39.063 38.000 -0.016 0.000 1.383 151 I HN 0.483 nan 8.210 nan 0.000 0.562 152 A N 6.262 129.089 122.820 0.012 0.000 2.330 152 A HA 0.478 4.798 4.320 -0.000 0.000 0.329 152 A C -0.295 177.306 177.584 0.029 0.000 1.135 152 A CA -0.573 51.477 52.037 0.021 0.000 0.817 152 A CB 1.331 20.348 19.000 0.028 0.000 1.269 152 A HN 0.737 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481