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 3hkm_1_C DATA FIRST_RESID 5 DATA SEQUENCE RADGRNPNQL RPFSCTRNPL XRAHGSARWA QGDTIVLAAV YGPKPGTRXX DATA SEQUENCE XXXXKASIEV VWKPMTGQIG KQEKEYEMTL KRTLQSICLL TVHPNTTTSV DATA SEQUENCE ILQVVGNDGS LLPCAINACC AALVFAGIPL KHLAVAIGCG VXXXXXVILD DATA SEQUENCE TNKAEEQQLK SFAHLVFPXX XXXXXXXXXX XXXXXXXXXL ITSITHGXMS DATA SEQUENCE EEDYFSCIER GLAASSRISD FMRTTLQKQ 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.306 176.300 0.010 0.000 0.893 5 R CA 0.000 56.107 56.100 0.012 0.000 0.921 5 R CB 0.000 30.307 30.300 0.011 0.000 0.687 6 A N 0.523 123.349 122.820 0.010 0.000 2.085 6 A HA 0.105 4.425 4.320 0.001 0.000 0.208 6 A C 0.685 178.273 177.584 0.007 0.000 1.191 6 A CA 0.977 53.019 52.037 0.009 0.000 0.799 6 A CB 0.115 19.120 19.000 0.009 0.000 0.877 6 A HN 0.471 nan 8.150 nan 0.000 0.473 7 D N -2.326 118.079 120.400 0.008 0.000 2.501 7 D HA 0.347 4.988 4.640 0.001 0.000 0.226 7 D C 1.043 177.346 176.300 0.005 0.000 1.198 7 D CA 0.563 54.566 54.000 0.006 0.000 0.830 7 D CB -0.214 40.590 40.800 0.007 0.000 1.014 7 D HN 0.643 nan 8.370 nan 0.000 0.496 8 G N 0.694 109.498 108.800 0.006 0.000 2.217 8 G HA2 -0.332 3.628 3.960 0.001 0.000 0.246 8 G HA3 -0.332 3.628 3.960 0.001 0.000 0.246 8 G C 0.426 175.330 174.900 0.006 0.000 0.990 8 G CA -0.190 44.913 45.100 0.005 0.000 0.627 8 G HN 0.444 nan 8.290 nan 0.000 0.522 9 R N 1.119 121.624 120.500 0.009 0.000 2.694 9 R HA 0.421 4.761 4.340 0.001 0.000 0.268 9 R C 0.760 177.066 176.300 0.011 0.000 1.061 9 R CA 0.364 56.471 56.100 0.011 0.000 1.133 9 R CB 0.208 30.517 30.300 0.014 0.000 1.020 9 R HN 0.647 nan 8.270 nan 0.000 0.475 10 N N 2.163 120.870 118.700 0.012 0.000 2.379 10 N HA 0.158 4.899 4.740 0.001 0.000 0.260 10 N C -2.131 173.388 175.510 0.016 0.000 1.254 10 N CA -1.269 51.788 53.050 0.012 0.000 0.958 10 N CB 0.064 38.557 38.487 0.010 0.000 1.208 10 N HN 0.189 nan 8.380 nan 0.000 0.532 11 P HA -0.088 nan 4.420 nan 0.000 0.218 11 P C -0.064 177.249 177.300 0.021 0.000 1.148 11 P CA 1.364 64.477 63.100 0.022 0.000 0.822 11 P CB 0.046 31.759 31.700 0.023 0.000 0.784 12 N N -1.758 116.951 118.700 0.015 0.000 2.336 12 N HA 0.010 4.751 4.740 0.001 0.000 0.189 12 N C 0.644 176.160 175.510 0.010 0.000 1.113 12 N CA -0.122 52.934 53.050 0.010 0.000 0.858 12 N CB 0.107 38.595 38.487 0.002 0.000 0.970 12 N HN 0.200 nan 8.380 nan 0.000 0.471 13 Q N 1.493 121.302 119.800 0.015 0.000 2.278 13 Q HA 0.308 4.649 4.340 0.001 0.000 0.257 13 Q C -0.781 175.233 176.000 0.025 0.000 0.928 13 Q CA -0.468 55.346 55.803 0.019 0.000 0.932 13 Q CB 0.903 29.652 28.738 0.019 0.000 1.221 13 Q HN 0.203 nan 8.270 nan 0.000 0.434 14 L N 3.060 124.301 121.223 0.030 0.000 2.453 14 L HA 0.373 4.714 4.340 0.001 0.000 0.261 14 L C 0.514 177.419 176.870 0.058 0.000 1.179 14 L CA -0.543 54.315 54.840 0.030 0.000 0.813 14 L CB 0.417 42.469 42.059 -0.012 0.000 1.110 14 L HN 0.558 nan 8.230 nan 0.000 0.466 15 R N 1.263 121.797 120.500 0.057 0.000 2.694 15 R HA 0.170 4.511 4.340 0.001 0.000 0.268 15 R C -2.249 174.122 176.300 0.118 0.000 1.061 15 R CA -1.508 54.630 56.100 0.063 0.000 1.133 15 R CB -0.286 30.044 30.300 0.051 0.000 1.020 15 R HN 0.330 nan 8.270 nan 0.000 0.475 16 P HA -0.041 nan 4.420 nan 0.000 0.267 16 P C -0.962 176.332 177.300 -0.010 0.000 1.209 16 P CA 0.262 63.356 63.100 -0.010 0.000 0.763 16 P CB 0.272 31.912 31.700 -0.099 0.000 0.816 17 F N 0.511 120.246 119.950 -0.360 0.000 2.450 17 F HA 0.875 5.403 4.527 0.001 0.000 0.328 17 F C 0.352 175.732 175.800 -0.700 0.000 1.068 17 F CA -1.598 56.093 58.000 -0.515 0.000 1.007 17 F CB 0.721 39.403 39.000 -0.531 0.000 1.251 17 F HN 0.223 nan 8.300 nan 0.000 0.492 18 S N -0.259 115.058 115.700 -0.638 0.000 2.625 18 S HA 0.733 5.203 4.470 0.001 0.000 0.271 18 S C -1.937 172.465 174.600 -0.330 0.000 1.161 18 S CA -0.568 57.369 58.200 -0.438 0.000 0.820 18 S CB 1.493 64.544 63.200 -0.248 0.000 1.137 18 S HN 1.217 nan 8.310 nan 0.000 0.470 19 C N 2.027 121.305 119.300 -0.036 0.000 3.046 19 C HA 0.692 5.152 4.460 0.001 0.000 0.388 19 C C -0.417 174.640 174.990 0.112 0.000 1.041 19 C CA -0.215 58.857 59.018 0.089 0.000 1.241 19 C CB 0.533 28.412 27.740 0.232 0.000 1.638 19 C HN 0.929 nan 8.230 nan 0.000 0.539 20 T N 5.064 119.682 114.554 0.108 0.000 2.743 20 T HA 0.457 4.807 4.350 0.001 0.000 0.293 20 T C 0.155 174.894 174.700 0.065 0.000 0.945 20 T CA -0.286 61.849 62.100 0.058 0.000 1.030 20 T CB 0.092 68.976 68.868 0.028 0.000 0.912 20 T HN 0.762 nan 8.240 nan 0.000 0.483 21 R N 4.863 125.333 120.500 -0.050 0.000 2.316 21 R HA 0.222 4.562 4.340 0.001 0.000 0.314 21 R C 0.483 176.553 176.300 -0.383 0.000 1.069 21 R CA -0.213 55.667 56.100 -0.366 0.000 0.959 21 R CB -0.130 29.830 30.300 -0.566 0.000 0.987 21 R HN 0.864 nan 8.270 nan 0.000 0.446 22 N N 1.627 120.090 118.700 -0.394 0.000 2.696 22 N HA -0.121 4.619 4.740 0.001 0.000 0.256 22 N C -2.418 173.015 175.510 -0.128 0.000 1.031 22 N CA -0.330 52.574 53.050 -0.244 0.000 0.730 22 N CB -0.537 37.758 38.487 -0.319 0.000 0.894 22 N HN 0.475 nan 8.380 nan 0.000 0.544 23 P HA 0.026 nan 4.420 nan 0.000 0.271 23 P C 1.025 178.307 177.300 -0.031 0.000 1.233 23 P CA 0.004 63.082 63.100 -0.036 0.000 0.764 23 P CB 0.883 32.581 31.700 -0.003 0.000 0.825 27 A N -0.286 122.500 122.820 -0.058 0.000 2.312 27 A HA 0.504 4.824 4.320 0.001 0.000 0.326 27 A C -0.045 177.401 177.584 -0.229 0.000 1.172 27 A CA -0.357 51.530 52.037 -0.251 0.000 0.821 27 A CB 0.520 19.279 19.000 -0.402 0.000 1.166 27 A HN 0.416 nan 8.150 nan 0.000 0.493 28 H N 1.113 120.078 119.070 -0.174 0.000 2.456 28 H HA 0.190 4.746 4.556 0.001 0.000 0.296 28 H C 1.148 176.436 175.328 -0.066 0.000 1.079 28 H CA 1.885 57.885 56.048 -0.079 0.000 1.322 28 H CB 0.334 30.070 29.762 -0.044 0.000 1.388 28 H HN 0.826 nan 8.280 nan 0.000 0.538 29 G N -1.180 107.618 108.800 -0.003 0.000 2.733 29 G HA2 0.484 4.445 3.960 0.001 0.000 0.297 29 G HA3 0.484 4.445 3.960 0.001 0.000 0.297 29 G C -1.271 173.636 174.900 0.013 0.000 1.452 29 G CA -0.269 44.864 45.100 0.054 0.000 0.940 29 G HN 0.267 nan 8.290 nan 0.000 0.547 30 S N -0.803 114.943 115.700 0.077 0.000 2.638 30 S HA 0.960 5.430 4.470 0.001 0.000 0.274 30 S C -0.614 174.117 174.600 0.219 0.000 1.157 30 S CA -0.448 57.801 58.200 0.080 0.000 0.826 30 S CB 2.102 65.300 63.200 -0.004 0.000 1.139 30 S HN 2.420 nan 8.310 nan 0.000 0.474 31 A N 1.029 123.972 122.820 0.205 0.000 2.500 31 A HA 0.674 4.994 4.320 0.001 0.000 0.288 31 A C -0.763 176.961 177.584 0.234 0.000 1.045 31 A CA -0.625 51.594 52.037 0.303 0.000 0.830 31 A CB 1.064 20.329 19.000 0.442 0.000 1.337 31 A HN 0.819 nan 8.150 nan 0.000 0.400 32 R N 3.447 124.064 120.500 0.196 0.000 2.248 32 R HA 0.207 4.547 4.340 0.001 0.000 0.337 32 R C -0.959 175.484 176.300 0.240 0.000 1.106 32 R CA -0.288 55.913 56.100 0.169 0.000 0.959 32 R CB 0.399 30.756 30.300 0.095 0.000 1.075 32 R HN 0.748 nan 8.270 nan 0.000 0.480 33 W N 4.622 125.970 121.300 0.080 0.000 2.391 33 W HA 0.538 5.198 4.660 0.000 0.000 0.311 33 W C -1.603 174.965 176.519 0.081 0.000 1.087 33 W CA -0.724 56.688 57.345 0.112 0.000 1.209 33 W CB 1.540 31.065 29.460 0.108 0.000 1.273 33 W HN 0.596 nan 8.180 nan 0.000 0.482 34 A N 5.522 128.310 122.820 -0.053 0.000 2.330 34 A HA 0.521 4.842 4.320 0.001 0.000 0.313 34 A C -1.032 176.534 177.584 -0.031 0.000 1.124 34 A CA -0.585 51.456 52.037 0.007 0.000 0.774 34 A CB 1.449 20.432 19.000 -0.029 0.000 1.198 34 A HN 0.658 nan 8.150 nan 0.000 0.465 35 Q N 1.877 121.738 119.800 0.102 0.000 2.413 35 Q HA 0.481 4.821 4.340 0.001 0.000 0.258 35 Q C 0.973 177.011 176.000 0.064 0.000 1.037 35 Q CA 0.284 56.151 55.803 0.107 0.000 0.764 35 Q CB 1.663 30.508 28.738 0.177 0.000 1.217 35 Q HN 1.537 nan 8.270 nan 0.000 0.490 36 G N 3.054 111.873 108.800 0.033 0.000 2.651 36 G HA2 -0.359 3.601 3.960 0.001 0.000 0.315 36 G HA3 -0.359 3.601 3.960 0.001 0.000 0.315 36 G C 0.226 175.137 174.900 0.018 0.000 1.258 36 G CA 0.495 45.605 45.100 0.018 0.000 1.002 36 G HN 0.706 nan 8.290 nan 0.000 0.551 37 D N 1.417 121.831 120.400 0.023 0.000 2.328 37 D HA 0.186 4.827 4.640 0.001 0.000 0.221 37 D C 0.776 177.098 176.300 0.037 0.000 1.072 37 D CA 0.855 54.869 54.000 0.024 0.000 0.850 37 D CB -0.017 40.795 40.800 0.019 0.000 0.922 37 D HN 0.307 nan 8.370 nan 0.000 0.516 38 T N 2.012 116.597 114.554 0.051 0.000 2.728 38 T HA 0.426 4.776 4.350 0.001 0.000 0.296 38 T C 0.403 175.156 174.700 0.088 0.000 0.940 38 T CA -0.350 61.791 62.100 0.068 0.000 1.013 38 T CB 1.175 70.091 68.868 0.080 0.000 0.912 38 T HN 0.107 nan 8.240 nan 0.000 0.484 39 I N 2.552 123.166 120.570 0.073 0.000 2.647 39 I HA 0.810 4.981 4.170 0.001 0.000 0.295 39 I C -1.569 174.582 176.117 0.057 0.000 1.078 39 I CA -0.975 60.377 61.300 0.086 0.000 1.048 39 I CB 1.725 39.762 38.000 0.061 0.000 1.239 39 I HN 0.322 nan 8.210 nan 0.000 0.421 40 V N 6.476 126.437 119.914 0.077 0.000 2.962 40 V HA 0.493 4.614 4.120 0.001 0.000 0.313 40 V C -0.998 175.113 176.094 0.028 0.000 1.099 40 V CA -0.729 61.569 62.300 -0.004 0.000 0.971 40 V CB 2.108 33.892 31.823 -0.065 0.000 1.028 40 V HN 0.654 nan 8.190 nan 0.000 0.430 41 L N 3.188 124.398 121.223 -0.023 0.000 2.298 41 L HA 0.898 5.239 4.340 0.001 0.000 0.284 41 L C 0.056 176.914 176.870 -0.019 0.000 1.013 41 L CA -0.145 54.701 54.840 0.010 0.000 0.824 41 L CB 0.967 43.032 42.059 0.011 0.000 1.221 41 L HN 0.815 nan 8.230 nan 0.000 0.418 42 A N 4.592 127.421 122.820 0.015 0.000 2.292 42 A HA 0.920 5.240 4.320 0.001 0.000 0.319 42 A C -0.564 177.027 177.584 0.011 0.000 1.206 42 A CA -0.024 52.010 52.037 -0.004 0.000 0.835 42 A CB 0.969 19.962 19.000 -0.011 0.000 1.164 42 A HN 1.084 nan 8.150 nan 0.000 0.505 43 A N 2.290 125.108 122.820 -0.003 0.000 2.359 43 A HA 0.671 4.992 4.320 0.001 0.000 0.303 43 A C -0.959 176.512 177.584 -0.189 0.000 1.066 43 A CA -0.413 51.568 52.037 -0.093 0.000 0.730 43 A CB 1.293 20.294 19.000 0.001 0.000 1.211 43 A HN 1.031 nan 8.150 nan 0.000 0.439 44 V N 2.485 122.188 119.914 -0.352 0.000 2.555 44 V HA 0.427 4.547 4.120 0.001 0.000 0.302 44 V C -1.392 174.420 176.094 -0.470 0.000 1.038 44 V CA -0.349 61.802 62.300 -0.249 0.000 0.887 44 V CB 1.494 33.276 31.823 -0.068 0.000 0.991 44 V HN 0.773 nan 8.190 nan 0.000 0.434 45 Y N 2.711 123.086 120.300 0.124 0.000 2.575 45 Y HA 0.573 5.124 4.550 0.000 0.000 0.326 45 Y C 1.151 177.087 175.900 0.060 0.000 0.979 45 Y CA -0.521 57.702 58.100 0.205 0.000 1.286 45 Y CB 1.230 39.778 38.460 0.145 0.000 1.093 45 Y HN 0.812 nan 8.280 nan 0.000 0.501 46 G N 3.579 112.293 108.800 -0.143 0.000 3.168 46 G HA2 -0.073 3.887 3.960 0.001 0.000 0.238 46 G HA3 -0.073 3.887 3.960 0.001 0.000 0.238 46 G C -2.538 172.209 174.900 -0.255 0.000 1.256 46 G CA -0.959 43.792 45.100 -0.582 0.000 0.872 46 G HN 0.375 nan 8.290 nan 0.000 0.609 47 P HA 0.137 nan 4.420 nan 0.000 0.263 47 P C -0.237 177.050 177.300 -0.022 0.000 1.345 47 P CA 0.225 63.304 63.100 -0.035 0.000 1.119 47 P CB 0.215 31.918 31.700 0.005 0.000 1.363 48 K N 4.778 125.192 120.400 0.022 0.000 2.205 48 K HA 0.351 4.672 4.320 0.001 0.000 0.279 48 K C -2.389 174.260 176.600 0.082 0.000 1.027 48 K CA -2.119 54.197 56.287 0.048 0.000 0.932 48 K CB 0.381 32.924 32.500 0.072 0.000 1.032 48 K HN 0.168 nan 8.250 nan 0.000 0.466 49 P HA 0.021 nan 4.420 nan 0.000 0.268 49 P C -0.014 177.333 177.300 0.079 0.000 1.208 49 P CA 0.538 63.715 63.100 0.128 0.000 0.777 49 P CB 0.452 32.212 31.700 0.099 0.000 0.875 50 G N 0.113 108.951 108.800 0.064 0.000 2.675 50 G HA2 0.155 4.115 3.960 0.001 0.000 0.686 50 G HA3 0.155 4.115 3.960 0.001 0.000 0.686 50 G C -0.763 174.149 174.900 0.020 0.000 1.215 50 G CA -0.288 44.831 45.100 0.033 0.000 0.777 50 G HN 0.780 nan 8.290 nan 0.000 0.638 51 T N 1.005 115.564 114.554 0.008 0.000 3.103 51 T HA 0.634 4.985 4.350 0.001 0.000 0.352 51 T C 0.438 175.140 174.700 0.003 0.000 1.048 51 T CA 0.667 62.768 62.100 0.002 0.000 1.175 51 T CB 0.091 68.951 68.868 -0.013 0.000 1.029 51 T HN 1.787 nan 8.240 nan 0.000 0.498 60 A N 1.233 124.018 122.820 -0.059 0.000 2.316 60 A HA 0.734 5.054 4.320 0.001 0.000 0.284 60 A C -0.217 177.355 177.584 -0.020 0.000 1.115 60 A CA -0.207 51.801 52.037 -0.049 0.000 0.812 60 A CB 0.701 19.686 19.000 -0.025 0.000 1.064 60 A HN 0.233 nan 8.150 nan 0.000 0.489 61 S N 0.188 115.884 115.700 -0.007 0.000 2.578 61 S HA 0.750 5.220 4.470 0.001 0.000 0.301 61 S C -0.483 174.128 174.600 0.019 0.000 1.091 61 S CA -0.314 57.889 58.200 0.005 0.000 1.032 61 S CB 0.976 64.180 63.200 0.007 0.000 1.064 61 S HN 0.541 nan 8.310 nan 0.000 0.508 62 I N 1.509 122.093 120.570 0.023 0.000 2.582 62 I HA 0.481 4.651 4.170 0.001 0.000 0.292 62 I C -0.825 175.317 176.117 0.042 0.000 1.066 62 I CA -0.729 60.593 61.300 0.035 0.000 1.053 62 I CB 2.215 40.234 38.000 0.031 0.000 1.241 62 I HN 0.546 nan 8.210 nan 0.000 0.421 63 E N 5.047 125.281 120.200 0.057 0.000 2.234 63 E HA 0.645 4.995 4.350 0.001 0.000 0.266 63 E C -1.415 175.234 176.600 0.082 0.000 0.877 63 E CA -0.859 55.578 56.400 0.062 0.000 0.758 63 E CB 3.243 32.977 29.700 0.055 0.000 1.170 63 E HN 0.223 nan 8.360 nan 0.000 0.415 64 V N 2.527 122.496 119.914 0.091 0.000 2.555 64 V HA 0.473 4.593 4.120 0.001 0.000 0.302 64 V C -0.660 175.521 176.094 0.145 0.000 1.038 64 V CA -0.883 61.492 62.300 0.125 0.000 0.887 64 V CB 1.912 33.824 31.823 0.148 0.000 0.991 64 V HN 0.532 nan 8.190 nan 0.000 0.434 65 V N 4.259 124.270 119.914 0.161 0.000 2.525 65 V HA 0.600 4.720 4.120 0.001 0.000 0.299 65 V C -1.662 174.563 176.094 0.219 0.000 1.034 65 V CA -0.450 61.955 62.300 0.176 0.000 0.863 65 V CB 1.483 33.374 31.823 0.112 0.000 0.999 65 V HN 0.872 nan 8.190 nan 0.000 0.423 66 W N 6.413 127.742 121.300 0.048 0.000 2.322 66 W HA 0.581 5.242 4.660 0.001 0.000 0.307 66 W C 0.357 176.906 176.519 0.050 0.000 1.220 66 W CA -0.298 57.080 57.345 0.054 0.000 1.210 66 W CB 1.428 30.927 29.460 0.065 0.000 1.223 66 W HN 0.373 nan 8.180 nan 0.000 0.511 67 K N 6.297 126.733 120.400 0.060 0.000 2.316 67 K HA 0.360 4.680 4.320 0.001 0.000 0.267 67 K C -2.376 174.261 176.600 0.061 0.000 1.025 67 K CA -2.200 54.121 56.287 0.058 0.000 0.896 67 K CB 1.057 33.555 32.500 -0.003 0.000 1.124 67 K HN 0.094 nan 8.250 nan 0.000 0.451 68 P HA 0.188 nan 4.420 nan 0.000 0.271 68 P C 0.896 178.240 177.300 0.074 0.000 1.233 68 P CA -0.130 63.059 63.100 0.149 0.000 0.789 68 P CB 0.623 32.410 31.700 0.145 0.000 0.951 69 M N -1.112 118.531 119.600 0.071 0.000 2.296 69 M HA -0.035 4.445 4.480 0.001 0.000 0.265 69 M C 0.172 176.497 176.300 0.042 0.000 1.064 69 M CA 1.798 57.124 55.300 0.044 0.000 1.109 69 M CB -0.294 32.334 32.600 0.047 0.000 1.396 69 M HN 0.322 nan 8.290 nan 0.000 0.430 70 T N -0.305 114.280 114.554 0.051 0.000 3.041 70 T HA 0.540 4.891 4.350 0.001 0.000 0.321 70 T C -0.215 174.513 174.700 0.047 0.000 1.184 70 T CA 0.058 62.184 62.100 0.042 0.000 1.050 70 T CB 1.846 70.735 68.868 0.035 0.000 1.159 70 T HN 0.595 nan 8.240 nan 0.000 0.469 71 G N 2.842 111.666 108.800 0.040 0.000 2.542 71 G HA2 -0.097 3.864 3.960 0.001 0.000 0.235 71 G HA3 -0.097 3.864 3.960 0.001 0.000 0.235 71 G C -0.536 174.392 174.900 0.046 0.000 1.286 71 G CA 0.210 45.333 45.100 0.038 0.000 0.904 71 G HN 1.029 nan 8.290 nan 0.000 0.577 72 Q N -0.582 119.243 119.800 0.043 0.000 2.266 72 Q HA 0.680 5.021 4.340 0.001 0.000 0.261 72 Q C 0.155 176.188 176.000 0.056 0.000 0.985 72 Q CA -1.104 54.727 55.803 0.048 0.000 0.873 72 Q CB 1.339 30.098 28.738 0.034 0.000 1.306 72 Q HN 0.982 nan 8.270 nan 0.000 0.447 73 I N 2.886 123.498 120.570 0.071 0.000 3.136 73 I HA -0.022 4.149 4.170 0.001 0.000 0.298 73 I C 1.125 177.261 176.117 0.031 0.000 1.232 73 I CA 0.953 62.300 61.300 0.078 0.000 1.379 73 I CB -1.043 37.007 38.000 0.083 0.000 1.411 73 I HN 0.757 nan 8.210 nan 0.000 0.532 74 G N 6.509 115.322 108.800 0.022 0.000 2.744 74 G HA2 0.087 4.047 3.960 0.001 0.000 0.257 74 G HA3 0.087 4.047 3.960 0.001 0.000 0.257 74 G C 1.074 175.939 174.900 -0.058 0.000 1.244 74 G CA -0.438 44.652 45.100 -0.017 0.000 0.916 74 G HN 0.741 nan 8.290 nan 0.000 0.564 75 K N -0.569 119.786 120.400 -0.075 0.000 2.186 75 K HA -0.072 4.248 4.320 0.001 0.000 0.202 75 K C 2.089 178.587 176.600 -0.170 0.000 1.052 75 K CA 1.259 57.488 56.287 -0.096 0.000 0.965 75 K CB -0.596 31.863 32.500 -0.070 0.000 0.746 75 K HN 0.530 nan 8.250 nan 0.000 0.457 76 Q N 2.029 121.705 119.800 -0.206 0.000 2.124 76 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 76 Q C 1.261 176.899 176.000 -0.602 0.000 0.977 76 Q CA 1.847 57.428 55.803 -0.371 0.000 0.850 76 Q CB 0.023 28.582 28.738 -0.299 0.000 0.901 76 Q HN 0.544 nan 8.270 nan 0.000 0.429 77 E N -0.325 119.637 120.200 -0.396 0.000 2.479 77 E HA -0.032 4.319 4.350 0.001 0.000 0.193 77 E C 1.407 177.762 176.600 -0.409 0.000 1.049 77 E CA 0.291 56.413 56.400 -0.464 0.000 0.870 77 E CB 0.143 29.788 29.700 -0.091 0.000 0.944 77 E HN 0.480 nan 8.360 nan 0.000 0.492 78 K N 1.496 121.740 120.400 -0.260 0.000 2.116 78 K HA -0.139 4.182 4.320 0.001 0.000 0.203 78 K C 1.545 178.027 176.600 -0.196 0.000 1.052 78 K CA 1.420 57.605 56.287 -0.170 0.000 0.952 78 K CB 0.018 32.458 32.500 -0.100 0.000 0.729 78 K HN 0.101 nan 8.250 nan 0.000 0.446 79 E N -0.719 119.340 120.200 -0.234 0.000 2.318 79 E HA -0.095 4.256 4.350 0.001 0.000 0.193 79 E C 1.406 177.936 176.600 -0.117 0.000 0.998 79 E CA 0.162 56.470 56.400 -0.154 0.000 0.859 79 E CB -0.230 29.397 29.700 -0.122 0.000 0.812 79 E HN 0.203 nan 8.360 nan 0.000 0.492 80 Y N 2.354 122.387 120.300 -0.445 0.000 2.314 80 Y HA -0.091 4.460 4.550 0.001 0.000 0.293 80 Y C 2.244 177.737 175.900 -0.678 0.000 1.129 80 Y CA 1.078 58.802 58.100 -0.628 0.000 1.201 80 Y CB -0.331 37.465 38.460 -1.107 0.000 0.999 80 Y HN 0.337 nan 8.280 nan 0.000 0.541 81 E N -1.388 118.439 120.200 -0.621 0.000 2.285 81 E HA -0.118 4.233 4.350 0.001 0.000 0.194 81 E C 1.753 178.331 176.600 -0.037 0.000 0.997 81 E CA 0.766 56.998 56.400 -0.280 0.000 0.845 81 E CB -0.131 29.517 29.700 -0.087 0.000 0.782 81 E HN 0.118 nan 8.360 nan 0.000 0.491 82 M N 0.875 120.436 119.600 -0.065 0.000 2.236 82 M HA 0.012 4.492 4.480 0.001 0.000 0.266 82 M C 1.983 178.285 176.300 0.003 0.000 1.070 82 M CA 1.311 56.602 55.300 -0.015 0.000 1.137 82 M CB -0.644 31.943 32.600 -0.023 0.000 1.378 82 M HN 0.147 nan 8.290 nan 0.000 0.426 83 T N 1.439 115.995 114.554 0.004 0.000 2.812 83 T HA -0.082 4.268 4.350 0.001 0.000 0.264 83 T C 1.841 176.553 174.700 0.021 0.000 1.042 83 T CA 0.886 62.998 62.100 0.021 0.000 1.140 83 T CB -0.269 68.630 68.868 0.051 0.000 0.870 83 T HN 0.190 nan 8.240 nan 0.000 0.445 84 L N 1.951 123.197 121.223 0.038 0.000 1.989 84 L HA -0.048 4.293 4.340 0.001 0.000 0.211 84 L C 2.389 179.301 176.870 0.071 0.000 1.071 84 L CA 2.003 56.893 54.840 0.084 0.000 0.749 84 L CB -0.674 41.524 42.059 0.233 0.000 0.890 84 L HN 0.151 nan 8.230 nan 0.000 0.431 85 K N -0.672 119.773 120.400 0.074 0.000 2.034 85 K HA -0.244 4.076 4.320 0.001 0.000 0.214 85 K C 2.235 178.857 176.600 0.035 0.000 1.051 85 K CA 2.022 58.344 56.287 0.059 0.000 0.931 85 K CB -0.268 32.264 32.500 0.053 0.000 0.715 85 K HN 0.320 nan 8.250 nan 0.000 0.446 86 R N -0.149 120.366 120.500 0.025 0.000 2.075 86 R HA -0.069 4.272 4.340 0.001 0.000 0.232 86 R C 2.467 178.775 176.300 0.014 0.000 1.126 86 R CA 1.877 57.987 56.100 0.016 0.000 0.963 86 R CB -0.585 29.720 30.300 0.009 0.000 0.858 86 R HN 0.342 nan 8.270 nan 0.000 0.435 87 T N 1.989 116.550 114.554 0.011 0.000 2.708 87 T HA -0.079 4.271 4.350 0.001 0.000 0.266 87 T C 1.927 176.634 174.700 0.011 0.000 1.037 87 T CA 1.084 63.186 62.100 0.003 0.000 1.146 87 T CB -0.147 68.713 68.868 -0.013 0.000 0.865 87 T HN 0.142 nan 8.240 nan 0.000 0.435 88 L N 0.627 121.858 121.223 0.013 0.000 2.141 88 L HA -0.083 4.257 4.340 0.001 0.000 0.209 88 L C 2.822 179.701 176.870 0.015 0.000 1.094 88 L CA 1.191 56.038 54.840 0.012 0.000 0.763 88 L CB -0.590 41.479 42.059 0.016 0.000 0.908 88 L HN 0.312 nan 8.230 nan 0.000 0.437 89 Q N -0.231 119.580 119.800 0.017 0.000 2.167 89 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 89 Q C 2.451 178.458 176.000 0.011 0.000 0.970 89 Q CA 1.805 57.616 55.803 0.013 0.000 0.855 89 Q CB 0.043 28.789 28.738 0.014 0.000 0.911 89 Q HN 0.618 nan 8.270 nan 0.000 0.438 90 S N 0.289 116.002 115.700 0.021 0.000 2.425 90 S HA -0.068 4.402 4.470 0.001 0.000 0.225 90 S C 1.937 176.564 174.600 0.045 0.000 1.024 90 S CA 0.649 58.869 58.200 0.033 0.000 0.951 90 S CB -0.466 62.760 63.200 0.044 0.000 0.796 90 S HN 0.512 nan 8.310 nan 0.000 0.498 91 I N -0.672 119.931 120.570 0.054 0.000 3.059 91 I HA 0.299 4.470 4.170 0.001 0.000 0.270 91 I C 0.512 176.606 176.117 -0.038 0.000 1.238 91 I CA -0.457 60.875 61.300 0.053 0.000 1.478 91 I CB -0.711 37.357 38.000 0.114 0.000 1.097 91 I HN 0.137 nan 8.210 nan 0.000 0.455 92 C N 2.990 122.277 119.300 -0.022 0.000 2.585 92 C HA 0.301 4.761 4.460 0.001 0.000 0.406 92 C C 0.595 175.558 174.990 -0.045 0.000 1.312 92 C CA -0.585 58.414 59.018 -0.031 0.000 1.924 92 C CB 0.440 28.173 27.740 -0.012 0.000 2.578 92 C HN 0.341 nan 8.230 nan 0.000 0.580 93 L N 5.658 126.850 121.223 -0.052 0.000 2.448 93 L HA 0.133 4.473 4.340 0.001 0.000 0.278 93 L C 0.642 177.496 176.870 -0.026 0.000 1.201 93 L CA 0.228 55.038 54.840 -0.049 0.000 1.036 93 L CB -0.179 41.852 42.059 -0.048 0.000 1.325 93 L HN 0.638 nan 8.230 nan 0.000 0.441 94 L N 2.868 124.076 121.223 -0.025 0.000 2.627 94 L HA 0.040 4.380 4.340 0.001 0.000 0.233 94 L C 2.012 178.868 176.870 -0.023 0.000 1.144 94 L CA 0.834 55.663 54.840 -0.019 0.000 0.892 94 L CB -0.828 41.220 42.059 -0.018 0.000 1.039 94 L HN 0.597 nan 8.230 nan 0.000 0.442 95 T N -2.427 112.115 114.554 -0.021 0.000 3.037 95 T HA 0.022 4.373 4.350 0.001 0.000 0.252 95 T C 1.872 176.566 174.700 -0.010 0.000 1.073 95 T CA 0.629 62.717 62.100 -0.021 0.000 1.091 95 T CB 0.274 69.131 68.868 -0.019 0.000 0.935 95 T HN 0.033 nan 8.240 nan 0.000 0.488 96 V N 0.652 120.569 119.914 0.005 0.000 2.223 96 V HA -0.023 4.097 4.120 0.001 0.000 0.244 96 V C 1.320 177.465 176.094 0.085 0.000 1.045 96 V CA 1.582 63.901 62.300 0.033 0.000 1.000 96 V CB -0.547 31.294 31.823 0.030 0.000 0.635 96 V HN 0.579 nan 8.190 nan 0.000 0.445 97 H N 2.207 121.267 119.070 -0.017 0.000 2.725 97 H HA 0.392 4.948 4.556 0.001 0.000 0.283 97 H C -2.642 172.679 175.328 -0.012 0.000 1.110 97 H CA -2.796 53.243 56.048 -0.015 0.000 1.289 97 H CB 0.960 30.712 29.762 -0.018 0.000 1.400 97 H HN 0.196 nan 8.280 nan 0.000 0.493 98 P HA -0.018 nan 4.420 nan 0.000 0.271 98 P C -0.441 176.504 177.300 -0.593 0.000 1.233 98 P CA 0.074 62.959 63.100 -0.359 0.000 0.789 98 P CB 0.654 32.227 31.700 -0.211 0.000 0.951 99 N N -3.279 115.244 118.700 -0.295 0.000 2.754 99 N HA -0.139 4.601 4.740 0.001 0.000 0.248 99 N C -0.202 175.218 175.510 -0.149 0.000 1.093 99 N CA 1.183 54.114 53.050 -0.198 0.000 0.699 99 N CB -2.388 36.001 38.487 -0.163 0.000 1.016 99 N HN 0.520 nan 8.380 nan 0.000 0.552 100 T N -0.502 113.982 114.554 -0.116 0.000 2.903 100 T HA 0.617 4.967 4.350 0.001 0.000 0.299 100 T C -0.914 173.809 174.700 0.038 0.000 1.093 100 T CA -0.171 61.962 62.100 0.056 0.000 1.002 100 T CB 1.680 70.716 68.868 0.281 0.000 1.127 100 T HN 0.066 nan 8.240 nan 0.000 0.488 101 T N 3.074 117.663 114.554 0.058 0.000 2.890 101 T HA 0.480 4.830 4.350 0.001 0.000 0.295 101 T C -0.684 174.051 174.700 0.057 0.000 0.993 101 T CA -0.447 61.680 62.100 0.046 0.000 0.979 101 T CB 1.306 70.198 68.868 0.040 0.000 0.967 101 T HN 0.568 nan 8.240 nan 0.000 0.441 102 T N 2.680 117.267 114.554 0.054 0.000 2.767 102 T HA 0.499 4.849 4.350 0.001 0.000 0.284 102 T C 0.004 174.759 174.700 0.092 0.000 0.973 102 T CA -0.462 61.677 62.100 0.065 0.000 0.996 102 T CB 1.177 70.067 68.868 0.037 0.000 0.927 102 T HN 0.502 nan 8.240 nan 0.000 0.456 103 S N 3.151 118.943 115.700 0.154 0.000 2.456 103 S HA 0.594 5.065 4.470 0.001 0.000 0.316 103 S C -0.363 174.390 174.600 0.255 0.000 1.089 103 S CA -0.707 57.600 58.200 0.178 0.000 1.101 103 S CB 0.745 64.038 63.200 0.155 0.000 0.995 103 S HN 0.632 nan 8.310 nan 0.000 0.468 104 V N 6.747 126.763 119.914 0.169 0.000 2.459 104 V HA 0.749 4.869 4.120 0.001 0.000 0.295 104 V C -1.089 175.090 176.094 0.142 0.000 1.029 104 V CA -0.705 61.684 62.300 0.150 0.000 0.874 104 V CB 1.177 33.045 31.823 0.074 0.000 0.985 104 V HN 0.907 nan 8.190 nan 0.000 0.438 105 I N 6.389 127.049 120.570 0.150 0.000 2.509 105 I HA 0.513 4.683 4.170 0.001 0.000 0.293 105 I C -1.268 174.852 176.117 0.004 0.000 1.020 105 I CA -0.767 60.591 61.300 0.097 0.000 1.088 105 I CB 2.042 40.127 38.000 0.142 0.000 1.267 105 I HN 0.453 nan 8.210 nan 0.000 0.430 106 L N 5.168 126.324 121.223 -0.112 0.000 2.319 106 L HA 0.477 4.818 4.340 0.001 0.000 0.281 106 L C -0.208 176.492 176.870 -0.284 0.000 1.005 106 L CA -0.556 54.128 54.840 -0.259 0.000 0.828 106 L CB 1.077 42.810 42.059 -0.544 0.000 1.227 106 L HN 0.445 nan 8.230 nan 0.000 0.415 107 Q N 2.351 122.051 119.800 -0.168 0.000 2.279 107 Q HA 0.428 4.768 4.340 0.001 0.000 0.256 107 Q C -0.878 175.010 176.000 -0.187 0.000 0.937 107 Q CA -0.231 55.492 55.803 -0.134 0.000 0.933 107 Q CB 1.380 30.088 28.738 -0.049 0.000 1.189 107 Q HN 0.468 nan 8.270 nan 0.000 0.417 108 V N 5.810 125.601 119.914 -0.204 0.000 2.488 108 V HA 0.126 4.247 4.120 0.001 0.000 0.277 108 V C 0.692 176.753 176.094 -0.055 0.000 1.046 108 V CA -0.158 62.045 62.300 -0.163 0.000 0.986 108 V CB 1.018 32.765 31.823 -0.128 0.000 0.989 108 V HN 0.832 nan 8.190 nan 0.000 0.475 109 V N 3.609 123.506 119.914 -0.030 0.000 2.806 109 V HA 0.428 4.548 4.120 0.001 0.000 0.239 109 V C 1.074 177.177 176.094 0.015 0.000 1.113 109 V CA 1.147 63.447 62.300 -0.001 0.000 1.137 109 V CB 0.565 32.393 31.823 0.008 0.000 0.865 109 V HN 0.900 nan 8.190 nan 0.000 0.482 110 G N 0.028 108.841 108.800 0.022 0.000 2.519 110 G HA2 0.560 4.520 3.960 0.001 0.000 0.307 110 G HA3 0.560 4.520 3.960 0.001 0.000 0.307 110 G C -1.590 173.336 174.900 0.044 0.000 1.266 110 G CA -0.391 44.728 45.100 0.032 0.000 0.970 110 G HN 0.094 nan 8.290 nan 0.000 0.481 111 N N 0.288 119.017 118.700 0.049 0.000 2.607 111 N HA 0.297 5.037 4.740 0.001 0.000 0.271 111 N C -1.645 173.896 175.510 0.051 0.000 1.142 111 N CA -0.566 52.522 53.050 0.063 0.000 0.810 111 N CB 1.984 40.522 38.487 0.084 0.000 1.306 111 N HN 0.350 nan 8.380 nan 0.000 0.536 112 D N 2.569 122.997 120.400 0.047 0.000 2.945 112 D HA 0.458 5.098 4.640 0.001 0.000 0.366 112 D C 0.043 176.361 176.300 0.031 0.000 1.352 112 D CA 0.397 54.418 54.000 0.035 0.000 0.810 112 D CB -0.135 40.682 40.800 0.029 0.000 1.170 112 D HN 0.805 nan 8.370 nan 0.000 0.461 113 G N -0.051 108.769 108.800 0.032 0.000 2.690 113 G HA2 -0.012 3.948 3.960 0.001 0.000 0.686 113 G HA3 -0.012 3.948 3.960 0.001 0.000 0.686 113 G C 0.373 175.290 174.900 0.029 0.000 1.277 113 G CA -0.407 44.703 45.100 0.017 0.000 0.799 113 G HN 0.577 nan 8.290 nan 0.000 0.613 114 S N -1.115 114.597 115.700 0.021 0.000 3.549 114 S HA -0.259 4.212 4.470 0.001 0.000 0.366 114 S C 1.739 176.332 174.600 -0.011 0.000 1.012 114 S CA 1.351 59.567 58.200 0.027 0.000 1.141 114 S CB -0.945 62.284 63.200 0.048 0.000 0.910 114 S HN 2.102 nan 8.310 nan 0.000 0.471 115 L N 1.007 122.223 121.223 -0.013 0.000 2.017 115 L HA -0.009 4.331 4.340 0.001 0.000 0.208 115 L C 1.908 178.726 176.870 -0.086 0.000 1.073 115 L CA 2.084 56.935 54.840 0.019 0.000 0.745 115 L CB -0.551 41.608 42.059 0.165 0.000 0.894 115 L HN 0.634 nan 8.230 nan 0.000 0.432 116 L N -0.396 120.567 121.223 -0.432 0.000 1.994 116 L HA -0.126 4.214 4.340 0.001 0.000 0.208 116 L C -0.122 176.568 176.870 -0.300 0.000 1.071 116 L CA 1.791 56.278 54.840 -0.589 0.000 0.745 116 L CB -1.600 39.676 42.059 -1.304 0.000 0.892 116 L HN 0.249 nan 8.230 nan 0.000 0.431 117 P HA -0.167 nan 4.420 nan 0.000 0.215 117 P C 2.015 179.239 177.300 -0.126 0.000 1.153 117 P CA 1.338 64.353 63.100 -0.142 0.000 0.853 117 P CB -0.219 31.450 31.700 -0.051 0.000 0.788 118 C N -0.411 118.848 119.300 -0.068 0.000 2.413 118 C HA -0.088 4.372 4.460 0.001 0.000 0.276 118 C C 2.809 177.700 174.990 -0.166 0.000 1.248 118 C CA 1.543 60.542 59.018 -0.031 0.000 1.742 118 C CB -1.718 26.084 27.740 0.102 0.000 2.017 118 C HN 0.204 nan 8.230 nan 0.000 0.481 119 A N 0.284 123.037 122.820 -0.112 0.000 1.898 119 A HA -0.051 4.269 4.320 0.001 0.000 0.216 119 A C 2.068 179.558 177.584 -0.156 0.000 1.181 119 A CA 1.871 53.836 52.037 -0.120 0.000 0.620 119 A CB -0.675 18.335 19.000 0.017 0.000 0.819 119 A HN 0.662 nan 8.150 nan 0.000 0.442 120 I N 0.005 120.484 120.570 -0.151 0.000 2.179 120 I HA -0.315 3.855 4.170 0.001 0.000 0.242 120 I C 2.276 178.218 176.117 -0.291 0.000 1.088 120 I CA 1.799 63.000 61.300 -0.166 0.000 1.357 120 I CB -0.667 37.249 38.000 -0.141 0.000 1.051 120 I HN 0.449 nan 8.210 nan 0.000 0.409 121 N N 0.850 119.276 118.700 -0.456 0.000 2.058 121 N HA -0.143 4.597 4.740 0.001 0.000 0.191 121 N C 2.026 176.901 175.510 -1.059 0.000 1.037 121 N CA 1.203 53.767 53.050 -0.809 0.000 0.848 121 N CB -0.237 37.612 38.487 -1.063 0.000 1.021 121 N HN 0.315 nan 8.380 nan 0.000 0.422 122 A N 0.553 122.778 122.820 -0.993 0.000 1.940 122 A HA -0.175 4.145 4.320 0.001 0.000 0.219 122 A C 2.382 179.817 177.584 -0.247 0.000 1.176 122 A CA 1.145 52.900 52.037 -0.471 0.000 0.631 122 A CB -0.987 17.941 19.000 -0.121 0.000 0.814 122 A HN 0.483 nan 8.150 nan 0.000 0.446 123 C N -1.988 117.170 119.300 -0.237 0.000 2.457 123 C HA -0.095 4.366 4.460 0.001 0.000 0.278 123 C C 2.959 177.858 174.990 -0.152 0.000 1.309 123 C CA 0.550 59.484 59.018 -0.140 0.000 1.735 123 C CB -1.624 26.059 27.740 -0.095 0.000 1.992 123 C HN 0.798 nan 8.230 nan 0.000 0.493 124 C N 1.259 120.432 119.300 -0.211 0.000 2.432 124 C HA -0.046 4.415 4.460 0.001 0.000 0.277 124 C C 3.093 177.948 174.990 -0.226 0.000 1.249 124 C CA 1.515 60.421 59.018 -0.187 0.000 1.725 124 C CB -1.422 26.201 27.740 -0.194 0.000 2.028 124 C HN 0.607 nan 8.230 nan 0.000 0.477 125 A N 0.787 123.427 122.820 -0.300 0.000 1.859 125 A HA -0.004 4.317 4.320 0.001 0.000 0.217 125 A C 2.560 179.834 177.584 -0.517 0.000 1.198 125 A CA 2.780 54.559 52.037 -0.430 0.000 0.629 125 A CB -1.484 17.366 19.000 -0.249 0.000 0.830 125 A HN 0.993 nan 8.150 nan 0.000 0.446 126 A N -0.510 122.193 122.820 -0.195 0.000 1.917 126 A HA -0.129 4.192 4.320 0.001 0.000 0.219 126 A C 2.212 179.790 177.584 -0.010 0.000 1.182 126 A CA 1.726 53.769 52.037 0.010 0.000 0.633 126 A CB -0.668 18.353 19.000 0.035 0.000 0.819 126 A HN 0.509 nan 8.150 nan 0.000 0.448 127 L N -0.842 120.338 121.223 -0.072 0.000 2.056 127 L HA -0.154 4.186 4.340 0.001 0.000 0.207 127 L C 2.543 179.385 176.870 -0.046 0.000 1.078 127 L CA 1.086 55.899 54.840 -0.046 0.000 0.749 127 L CB -0.567 41.461 42.059 -0.053 0.000 0.901 127 L HN 0.252 nan 8.230 nan 0.000 0.433 128 V N -0.516 119.326 119.914 -0.120 0.000 2.332 128 V HA -0.292 3.828 4.120 0.001 0.000 0.248 128 V C 2.350 178.445 176.094 0.001 0.000 1.055 128 V CA 1.779 64.013 62.300 -0.110 0.000 1.038 128 V CB -0.595 31.102 31.823 -0.211 0.000 0.651 128 V HN 0.219 nan 8.190 nan 0.000 0.450 129 F N 0.773 120.723 119.950 -0.000 0.000 2.171 129 F HA -0.062 4.465 4.527 0.001 0.000 0.300 129 F C 2.360 178.161 175.800 0.002 0.000 1.090 129 F CA 0.998 58.998 58.000 -0.001 0.000 1.293 129 F CB -1.232 37.767 39.000 -0.001 0.000 1.013 129 F HN 0.151 nan 8.300 nan 0.000 0.486 130 A N -0.581 122.350 122.820 0.185 0.000 2.208 130 A HA 0.387 4.708 4.320 0.001 0.000 0.209 130 A C 1.788 179.412 177.584 0.067 0.000 1.161 130 A CA 0.743 52.852 52.037 0.119 0.000 0.782 130 A CB -1.165 17.880 19.000 0.075 0.000 0.816 130 A HN 0.610 nan 8.150 nan 0.000 0.477 131 G N -0.168 108.666 108.800 0.058 0.000 2.298 131 G HA2 -0.170 3.790 3.960 0.001 0.000 0.287 131 G HA3 -0.170 3.790 3.960 0.001 0.000 0.287 131 G C -0.226 174.672 174.900 -0.002 0.000 1.075 131 G CA 0.162 45.277 45.100 0.026 0.000 0.960 131 G HN 0.300 nan 8.290 nan 0.000 0.502 132 I N 0.766 121.332 120.570 -0.007 0.000 2.315 132 I HA 0.272 4.442 4.170 0.001 0.000 0.291 132 I C -1.834 174.273 176.117 -0.017 0.000 1.006 132 I CA -2.862 58.428 61.300 -0.016 0.000 1.265 132 I CB 1.104 39.094 38.000 -0.016 0.000 1.387 132 I HN -0.084 nan 8.210 nan 0.000 0.475 133 P HA 0.176 nan 4.420 nan 0.000 0.262 133 P C -0.718 176.562 177.300 -0.034 0.000 1.199 133 P CA -0.107 62.981 63.100 -0.020 0.000 0.763 133 P CB 0.466 32.159 31.700 -0.012 0.000 0.790 134 L N 4.053 125.249 121.223 -0.045 0.000 2.362 134 L HA 0.326 4.666 4.340 0.001 0.000 0.271 134 L C 1.366 178.163 176.870 -0.122 0.000 1.002 134 L CA -0.237 54.563 54.840 -0.068 0.000 0.818 134 L CB 1.683 43.718 42.059 -0.040 0.000 1.298 134 L HN 0.236 nan 8.230 nan 0.000 0.420 135 K N 1.059 121.313 120.400 -0.244 0.000 2.103 135 K HA 0.021 4.342 4.320 0.001 0.000 0.204 135 K C -0.579 175.756 176.600 -0.441 0.000 1.052 135 K CA 1.147 57.169 56.287 -0.442 0.000 0.945 135 K CB -0.021 32.015 32.500 -0.773 0.000 0.722 135 K HN 0.756 nan 8.250 nan 0.000 0.443 136 H N -2.910 116.155 119.070 -0.007 0.000 2.967 136 H HA 0.292 4.848 4.556 0.001 0.000 0.318 136 H C -1.284 174.036 175.328 -0.013 0.000 1.375 136 H CA -1.259 54.786 56.048 -0.005 0.000 1.132 136 H CB -0.059 29.705 29.762 0.004 0.000 1.848 136 H HN -0.284 nan 8.280 nan 0.000 0.524 137 L N 0.948 122.267 121.223 0.161 0.000 2.461 137 L HA 0.534 4.874 4.340 0.001 0.000 0.272 137 L C 0.664 177.573 176.870 0.065 0.000 1.197 137 L CA 0.383 55.268 54.840 0.074 0.000 0.836 137 L CB 0.088 42.173 42.059 0.043 0.000 1.105 137 L HN 0.938 nan 8.230 nan 0.000 0.477 138 A N 3.839 126.669 122.820 0.017 0.000 2.292 138 A HA 0.701 5.021 4.320 0.001 0.000 0.319 138 A C -0.861 176.701 177.584 -0.036 0.000 1.206 138 A CA -0.480 51.546 52.037 -0.018 0.000 0.835 138 A CB 0.945 19.926 19.000 -0.033 0.000 1.164 138 A HN 0.408 nan 8.150 nan 0.000 0.505 139 V N 2.183 122.103 119.914 0.009 0.000 2.443 139 V HA 0.644 4.764 4.120 0.001 0.000 0.293 139 V C 0.333 176.475 176.094 0.080 0.000 1.021 139 V CA -0.290 62.038 62.300 0.047 0.000 0.848 139 V CB 1.252 33.149 31.823 0.122 0.000 0.998 139 V HN 1.189 nan 8.190 nan 0.000 0.424 140 A N 6.422 129.237 122.820 -0.008 0.000 2.325 140 A HA 0.970 5.290 4.320 0.001 0.000 0.333 140 A C -0.777 176.836 177.584 0.048 0.000 1.155 140 A CA -0.546 51.477 52.037 -0.024 0.000 0.814 140 A CB 0.918 19.863 19.000 -0.093 0.000 1.206 140 A HN 0.767 nan 8.150 nan 0.000 0.482 141 I N 1.236 121.862 120.570 0.094 0.000 2.569 141 I HA 0.431 4.601 4.170 0.001 0.000 0.290 141 I C 0.507 176.710 176.117 0.144 0.000 1.088 141 I CA -0.669 60.709 61.300 0.130 0.000 1.047 141 I CB 2.444 40.575 38.000 0.218 0.000 1.237 141 I HN 0.744 nan 8.210 nan 0.000 0.421 142 G N 4.697 113.588 108.800 0.151 0.000 2.338 142 G HA2 0.472 4.432 3.960 0.001 0.000 0.295 142 G HA3 0.472 4.432 3.960 0.001 0.000 0.295 142 G C -0.519 174.483 174.900 0.171 0.000 1.132 142 G CA -0.135 45.102 45.100 0.228 0.000 0.922 142 G HN 0.636 nan 8.290 nan 0.000 0.427 143 C N 1.697 121.110 119.300 0.188 0.000 2.376 143 C HA 0.950 5.411 4.460 0.001 0.000 0.335 143 C C 0.850 175.951 174.990 0.185 0.000 1.229 143 C CA -0.527 58.583 59.018 0.154 0.000 1.867 143 C CB 1.171 28.993 27.740 0.137 0.000 2.319 143 C HN 0.913 nan 8.230 nan 0.000 0.515 144 G N 0.276 109.163 108.800 0.145 0.000 2.563 144 G HA2 0.717 4.677 3.960 0.001 0.000 0.302 144 G HA3 0.717 4.677 3.960 0.001 0.000 0.302 144 G C -1.144 173.829 174.900 0.122 0.000 1.301 144 G CA -0.300 44.897 45.100 0.161 0.000 0.965 144 G HN 1.041 nan 8.290 nan 0.000 0.480 152 I N 2.202 122.802 120.570 0.049 0.000 2.815 152 I HA 0.257 4.427 4.170 0.001 0.000 0.291 152 I C -0.502 175.648 176.117 0.056 0.000 1.209 152 I CA 0.988 62.315 61.300 0.045 0.000 1.431 152 I CB 0.260 38.283 38.000 0.038 0.000 1.351 152 I HN 0.191 nan 8.210 nan 0.000 0.585 153 L N 3.952 125.204 121.223 0.048 0.000 2.330 153 L HA 0.356 4.697 4.340 0.001 0.000 0.271 153 L C 0.104 177.003 176.870 0.049 0.000 1.013 153 L CA -0.761 54.112 54.840 0.056 0.000 0.816 153 L CB 1.039 43.126 42.059 0.047 0.000 1.287 153 L HN 0.743 nan 8.230 nan 0.000 0.435 154 D N 1.645 122.080 120.400 0.058 0.000 2.927 154 D HA -0.148 4.492 4.640 0.001 0.000 0.236 154 D C -0.056 176.268 176.300 0.040 0.000 1.163 154 D CA 0.859 54.888 54.000 0.048 0.000 0.801 154 D CB -0.215 40.604 40.800 0.031 0.000 0.975 154 D HN 0.742 nan 8.370 nan 0.000 0.413 155 T N 0.072 114.649 114.554 0.039 0.000 2.913 155 T HA 0.411 4.762 4.350 0.001 0.000 0.297 155 T C 0.896 175.602 174.700 0.010 0.000 1.029 155 T CA -0.511 61.600 62.100 0.019 0.000 1.104 155 T CB 1.203 70.072 68.868 0.002 0.000 0.964 155 T HN 0.447 nan 8.240 nan 0.000 0.532 156 N N 1.444 120.147 118.700 0.006 0.000 2.538 156 N HA 0.247 4.987 4.740 0.001 0.000 0.292 156 N C 0.996 176.502 175.510 -0.008 0.000 1.262 156 N CA -1.033 52.021 53.050 0.006 0.000 0.976 156 N CB 1.179 39.673 38.487 0.012 0.000 1.161 156 N HN 0.582 nan 8.380 nan 0.000 0.598 157 K N 0.344 120.743 120.400 -0.001 0.000 1.988 157 K HA -0.255 4.065 4.320 0.001 0.000 0.221 157 K C 2.092 178.684 176.600 -0.013 0.000 1.053 157 K CA 2.438 58.721 56.287 -0.006 0.000 0.959 157 K CB -0.919 31.585 32.500 0.006 0.000 0.728 157 K HN 0.650 nan 8.250 nan 0.000 0.447 158 A N 0.815 123.632 122.820 -0.004 0.000 1.873 158 A HA -0.286 4.035 4.320 0.001 0.000 0.218 158 A C 2.062 179.642 177.584 -0.007 0.000 1.193 158 A CA 2.283 54.318 52.037 -0.003 0.000 0.629 158 A CB -0.909 18.092 19.000 0.002 0.000 0.826 158 A HN 0.621 nan 8.150 nan 0.000 0.447 159 E N -0.557 119.639 120.200 -0.006 0.000 2.097 159 E HA -0.255 4.095 4.350 0.001 0.000 0.196 159 E C 2.019 178.606 176.600 -0.021 0.000 1.000 159 E CA 1.593 57.989 56.400 -0.006 0.000 0.804 159 E CB -0.243 29.457 29.700 0.000 0.000 0.740 159 E HN 0.767 nan 8.360 nan 0.000 0.454 160 E N 0.295 120.466 120.200 -0.048 0.000 2.150 160 E HA -0.166 4.184 4.350 0.001 0.000 0.193 160 E C 2.080 178.635 176.600 -0.075 0.000 0.985 160 E CA 0.636 56.974 56.400 -0.103 0.000 0.814 160 E CB 0.106 29.706 29.700 -0.167 0.000 0.752 160 E HN 0.243 nan 8.360 nan 0.000 0.466 161 Q N 0.113 119.889 119.800 -0.040 0.000 2.364 161 Q HA -0.130 4.210 4.340 0.001 0.000 0.207 161 Q C 1.163 177.162 176.000 -0.002 0.000 0.970 161 Q CA 1.011 56.803 55.803 -0.019 0.000 0.888 161 Q CB 0.028 28.760 28.738 -0.010 0.000 0.951 161 Q HN 0.444 nan 8.270 nan 0.000 0.469 162 Q N -0.190 119.611 119.800 0.001 0.000 2.219 162 Q HA 0.180 4.520 4.340 0.001 0.000 0.209 162 Q C -0.498 175.518 176.000 0.027 0.000 0.854 162 Q CA -0.338 55.473 55.803 0.014 0.000 0.960 162 Q CB 0.669 29.414 28.738 0.013 0.000 1.116 162 Q HN 0.076 nan 8.270 nan 0.000 0.500 163 L N 0.958 122.199 121.223 0.031 0.000 2.371 163 L HA 0.092 4.433 4.340 0.001 0.000 0.272 163 L C 1.048 177.974 176.870 0.092 0.000 1.124 163 L CA 0.411 55.289 54.840 0.063 0.000 0.816 163 L CB 0.839 42.940 42.059 0.070 0.000 1.129 163 L HN -0.175 nan 8.230 nan 0.000 0.448 164 K N 0.610 121.066 120.400 0.093 0.000 2.076 164 K HA 0.097 4.418 4.320 0.001 0.000 0.204 164 K C 0.227 176.899 176.600 0.120 0.000 1.051 164 K CA 0.834 57.175 56.287 0.089 0.000 0.949 164 K CB 0.163 32.703 32.500 0.066 0.000 0.726 164 K HN 0.806 nan 8.250 nan 0.000 0.443 165 S N -1.529 114.266 115.700 0.157 0.000 2.656 165 S HA 0.726 5.197 4.470 0.001 0.000 0.273 165 S C -1.018 173.763 174.600 0.303 0.000 1.168 165 S CA -1.152 57.155 58.200 0.179 0.000 0.817 165 S CB 1.337 64.574 63.200 0.062 0.000 1.146 165 S HN 0.124 nan 8.310 nan 0.000 0.475 166 F N -1.976 117.997 119.950 0.039 0.000 2.713 166 F HA 0.962 5.489 4.527 -0.000 0.000 0.311 166 F C -1.218 174.574 175.800 -0.013 0.000 1.141 166 F CA -0.998 57.008 58.000 0.010 0.000 0.939 166 F CB 1.085 40.068 39.000 -0.028 0.000 1.325 166 F HN 1.039 nan 8.300 nan 0.000 0.453 167 A N 0.636 123.504 122.820 0.081 0.000 2.381 167 A HA 0.634 4.955 4.320 0.001 0.000 0.299 167 A C -1.978 175.642 177.584 0.060 0.000 1.049 167 A CA -0.658 51.375 52.037 -0.007 0.000 0.715 167 A CB 0.400 19.474 19.000 0.124 0.000 1.222 167 A HN 0.958 nan 8.150 nan 0.000 0.428 168 H N 2.052 121.220 119.070 0.163 0.000 2.761 168 H HA 0.482 5.039 4.556 0.000 0.000 0.284 168 H C -0.736 174.573 175.328 -0.032 0.000 1.105 168 H CA -0.076 56.028 56.048 0.093 0.000 1.352 168 H CB 0.585 30.413 29.762 0.110 0.000 1.423 168 H HN 0.488 nan 8.280 nan 0.000 0.464 169 L N 4.173 125.389 121.223 -0.011 0.000 2.313 169 L HA 0.415 4.756 4.340 0.001 0.000 0.283 169 L C -0.429 176.113 176.870 -0.546 0.000 1.013 169 L CA -1.108 53.540 54.840 -0.319 0.000 0.816 169 L CB 1.832 43.630 42.059 -0.436 0.000 1.236 169 L HN 0.372 nan 8.230 nan 0.000 0.419 170 V N 2.846 122.427 119.914 -0.554 0.000 2.407 170 V HA 0.555 4.676 4.120 0.001 0.000 0.291 170 V C -0.778 175.003 176.094 -0.521 0.000 1.018 170 V CA -0.251 61.769 62.300 -0.466 0.000 0.842 170 V CB 1.095 32.795 31.823 -0.205 0.000 0.996 170 V HN 0.472 nan 8.190 nan 0.000 0.426 171 F N 8.284 128.184 119.950 -0.084 0.000 2.385 171 F HA 0.696 5.224 4.527 0.001 0.000 0.336 171 F C -1.588 174.117 175.800 -0.159 0.000 1.100 171 F CA -2.410 55.523 58.000 -0.112 0.000 1.116 171 F CB 0.973 39.916 39.000 -0.095 0.000 1.166 171 F HN 0.394 nan 8.300 nan 0.000 0.511 195 I N -0.104 120.395 120.570 -0.117 0.000 2.202 195 I HA -0.038 4.132 4.170 0.001 0.000 0.242 195 I C 0.520 176.595 176.117 -0.071 0.000 1.091 195 I CA 1.589 62.842 61.300 -0.078 0.000 1.368 195 I CB 0.198 38.150 38.000 -0.079 0.000 1.058 195 I HN 0.549 nan 8.210 nan 0.000 0.410 196 T N -0.233 114.254 114.554 -0.111 0.000 3.032 196 T HA 0.349 4.699 4.350 0.001 0.000 0.312 196 T C -0.956 173.687 174.700 -0.096 0.000 1.078 196 T CA -0.477 61.574 62.100 -0.081 0.000 1.028 196 T CB 2.151 70.981 68.868 -0.062 0.000 1.091 196 T HN -0.004 nan 8.240 nan 0.000 0.457 197 S N 3.326 119.000 115.700 -0.044 0.000 2.776 197 S HA 0.691 5.162 4.470 0.001 0.000 0.284 197 S C -0.999 173.587 174.600 -0.023 0.000 1.160 197 S CA -0.788 57.407 58.200 -0.009 0.000 1.051 197 S CB 0.195 63.434 63.200 0.065 0.000 1.037 197 S HN 0.752 nan 8.310 nan 0.000 0.485 198 I N 3.902 124.463 120.570 -0.015 0.000 2.466 198 I HA 0.785 4.956 4.170 0.001 0.000 0.289 198 I C -0.647 175.328 176.117 -0.237 0.000 1.026 198 I CA -0.354 60.880 61.300 -0.111 0.000 1.078 198 I CB 2.073 40.070 38.000 -0.005 0.000 1.249 198 I HN 0.619 nan 8.210 nan 0.000 0.429 199 T N 2.537 116.836 114.554 -0.425 0.000 2.912 199 T HA 0.615 4.965 4.350 0.001 0.000 0.288 199 T C -0.627 173.567 174.700 -0.843 0.000 1.030 199 T CA -0.617 61.178 62.100 -0.509 0.000 1.020 199 T CB 1.727 70.401 68.868 -0.324 0.000 1.056 199 T HN 0.727 nan 8.240 nan 0.000 0.480 200 H N -0.206 118.411 119.070 -0.755 0.000 2.717 200 H HA 0.610 5.166 4.556 0.000 0.000 0.366 200 H C 0.777 175.887 175.328 -0.363 0.000 1.132 200 H CA -0.184 55.507 56.048 -0.594 0.000 1.180 200 H CB 1.603 30.877 29.762 -0.813 0.000 1.678 200 H HN 1.333 nan 8.280 nan 0.000 0.537 204 S N 1.812 117.535 115.700 0.037 0.000 2.568 204 S HA 0.089 4.559 4.470 0.001 0.000 0.282 204 S C 0.816 175.463 174.600 0.077 0.000 1.338 204 S CA 0.282 58.504 58.200 0.035 0.000 1.045 204 S CB 0.742 63.962 63.200 0.032 0.000 0.873 204 S HN 0.804 nan 8.310 nan 0.000 0.516 205 E N 2.167 122.392 120.200 0.041 0.000 2.409 205 E HA -0.079 4.272 4.350 0.001 0.000 0.198 205 E C 1.542 178.175 176.600 0.054 0.000 1.024 205 E CA 0.556 56.997 56.400 0.068 0.000 0.861 205 E CB 0.038 29.703 29.700 -0.058 0.000 0.788 205 E HN 0.812 nan 8.360 nan 0.000 0.521 206 E N 0.377 120.599 120.200 0.037 0.000 2.086 206 E HA -0.124 4.227 4.350 0.001 0.000 0.190 206 E C 1.140 177.809 176.600 0.115 0.000 0.975 206 E CA 0.558 56.982 56.400 0.040 0.000 0.813 206 E CB 0.315 30.023 29.700 0.013 0.000 0.768 206 E HN 0.116 nan 8.360 nan 0.000 0.457 207 D N -0.113 120.360 120.400 0.123 0.000 2.123 207 D HA -0.159 4.482 4.640 0.001 0.000 0.200 207 D C 1.694 178.107 176.300 0.188 0.000 0.976 207 D CA 0.736 54.815 54.000 0.131 0.000 0.831 207 D CB -0.442 40.423 40.800 0.110 0.000 0.974 207 D HN 0.201 nan 8.370 nan 0.000 0.469 208 Y N 0.877 121.250 120.300 0.121 0.000 2.081 208 Y HA -0.280 4.271 4.550 0.001 0.000 0.280 208 Y C 2.071 178.102 175.900 0.218 0.000 1.163 208 Y CA 1.415 59.606 58.100 0.151 0.000 1.135 208 Y CB -0.702 37.860 38.460 0.171 0.000 0.970 208 Y HN -0.149 nan 8.280 nan 0.000 0.498 209 F N 0.383 120.281 119.950 -0.088 0.000 2.269 209 F HA -0.192 4.335 4.527 0.000 0.000 0.301 209 F C 2.696 178.417 175.800 -0.131 0.000 1.082 209 F CA 1.540 59.441 58.000 -0.165 0.000 1.360 209 F CB -0.836 38.151 39.000 -0.022 0.000 1.041 209 F HN 0.182 nan 8.300 nan 0.000 0.512 210 S N -2.313 113.443 115.700 0.094 0.000 2.446 210 S HA -0.131 4.339 4.470 0.001 0.000 0.225 210 S C 2.223 176.820 174.600 -0.005 0.000 1.016 210 S CA 0.810 59.034 58.200 0.041 0.000 0.943 210 S CB -1.149 62.088 63.200 0.061 0.000 0.786 210 S HN 0.377 nan 8.310 nan 0.000 0.508 211 C N 2.723 122.010 119.300 -0.023 0.000 2.432 211 C HA 0.005 4.466 4.460 0.001 0.000 0.277 211 C C 2.750 177.713 174.990 -0.046 0.000 1.249 211 C CA 0.732 59.739 59.018 -0.017 0.000 1.725 211 C CB -1.343 26.400 27.740 0.005 0.000 2.028 211 C HN 0.795 nan 8.230 nan 0.000 0.477 212 I N 0.723 121.170 120.570 -0.206 0.000 2.179 212 I HA -0.189 3.982 4.170 0.001 0.000 0.242 212 I C 2.452 178.526 176.117 -0.071 0.000 1.088 212 I CA 2.395 63.608 61.300 -0.145 0.000 1.357 212 I CB -0.990 36.748 38.000 -0.437 0.000 1.051 212 I HN 0.445 nan 8.210 nan 0.000 0.409 213 E N 1.713 121.842 120.200 -0.118 0.000 2.051 213 E HA -0.255 4.095 4.350 0.001 0.000 0.192 213 E C 2.401 178.941 176.600 -0.099 0.000 0.991 213 E CA 1.378 57.720 56.400 -0.098 0.000 0.799 213 E CB -0.069 29.598 29.700 -0.055 0.000 0.748 213 E HN 0.529 nan 8.360 nan 0.000 0.449 214 R N -0.207 120.255 120.500 -0.063 0.000 2.115 214 R HA 0.020 4.360 4.340 0.001 0.000 0.226 214 R C 2.449 178.698 176.300 -0.084 0.000 1.100 214 R CA 0.863 56.928 56.100 -0.057 0.000 0.980 214 R CB -0.270 30.021 30.300 -0.016 0.000 0.875 214 R HN 0.279 nan 8.270 nan 0.000 0.445 215 G N 1.543 110.314 108.800 -0.048 0.000 2.484 215 G HA2 -0.276 3.684 3.960 0.001 0.000 0.215 215 G HA3 -0.276 3.684 3.960 0.001 0.000 0.215 215 G C 1.299 175.826 174.900 -0.621 0.000 1.219 215 G CA 0.492 45.560 45.100 -0.052 0.000 0.791 215 G HN 0.165 nan 8.290 nan 0.000 0.550 216 L N 1.466 122.137 121.223 -0.919 0.000 2.030 216 L HA -0.218 4.122 4.340 0.001 0.000 0.222 216 L C 3.146 179.674 176.870 -0.570 0.000 1.082 216 L CA 2.830 57.043 54.840 -1.046 0.000 0.785 216 L CB -0.696 41.077 42.059 -0.476 0.000 0.895 216 L HN 0.283 nan 8.230 nan 0.000 0.439 217 A N -1.137 121.487 122.820 -0.327 0.000 1.902 217 A HA -0.093 4.228 4.320 0.001 0.000 0.217 217 A C 2.365 179.849 177.584 -0.167 0.000 1.181 217 A CA 1.971 53.891 52.037 -0.195 0.000 0.623 217 A CB -1.154 17.772 19.000 -0.123 0.000 0.818 217 A HN 0.618 nan 8.150 nan 0.000 0.443 218 A N 0.162 122.879 122.820 -0.171 0.000 2.016 218 A HA 0.031 4.351 4.320 0.001 0.000 0.217 218 A C 2.355 179.869 177.584 -0.116 0.000 1.162 218 A CA 1.746 53.719 52.037 -0.107 0.000 0.662 218 A CB -0.853 18.104 19.000 -0.072 0.000 0.812 218 A HN 1.007 nan 8.150 nan 0.000 0.450 219 S N -0.130 115.440 115.700 -0.216 0.000 2.440 219 S HA -0.135 4.336 4.470 0.001 0.000 0.238 219 S C 1.828 176.384 174.600 -0.073 0.000 1.010 219 S CA 1.560 59.660 58.200 -0.167 0.000 0.972 219 S CB -0.651 62.349 63.200 -0.334 0.000 0.774 219 S HN 0.411 nan 8.310 nan 0.000 0.501 220 S N 1.776 117.432 115.700 -0.073 0.000 2.399 220 S HA -0.033 4.437 4.470 0.001 0.000 0.231 220 S C 1.865 176.509 174.600 0.072 0.000 1.022 220 S CA 1.289 59.486 58.200 -0.004 0.000 0.983 220 S CB -0.394 62.794 63.200 -0.021 0.000 0.803 220 S HN 0.618 nan 8.310 nan 0.000 0.480 221 R N 1.262 121.812 120.500 0.082 0.000 2.105 221 R HA 0.020 4.360 4.340 0.001 0.000 0.239 221 R C 1.743 178.266 176.300 0.371 0.000 1.135 221 R CA 1.375 57.592 56.100 0.196 0.000 0.967 221 R CB -0.419 29.988 30.300 0.177 0.000 0.861 221 R HN 0.476 nan 8.270 nan 0.000 0.442 222 I N -0.585 120.115 120.570 0.216 0.000 2.429 222 I HA -0.124 4.047 4.170 0.001 0.000 0.247 222 I C 2.137 178.492 176.117 0.397 0.000 1.099 222 I CA 1.033 62.511 61.300 0.296 0.000 1.422 222 I CB -0.335 37.665 38.000 0.001 0.000 1.112 222 I HN 0.178 nan 8.210 nan 0.000 0.430 223 S N 0.392 116.221 115.700 0.216 0.000 2.423 223 S HA -0.161 4.310 4.470 0.001 0.000 0.231 223 S C 1.538 176.243 174.600 0.177 0.000 1.014 223 S CA 1.166 59.467 58.200 0.168 0.000 0.965 223 S CB -0.480 62.773 63.200 0.090 0.000 0.785 223 S HN 0.340 nan 8.310 nan 0.000 0.495 224 D N 1.191 121.711 120.400 0.200 0.000 2.084 224 D HA -0.023 4.618 4.640 0.001 0.000 0.196 224 D C 1.521 177.958 176.300 0.228 0.000 0.985 224 D CA 0.908 55.015 54.000 0.178 0.000 0.826 224 D CB -0.625 40.274 40.800 0.166 0.000 0.978 224 D HN 0.431 nan 8.370 nan 0.000 0.456 225 F N 1.387 121.447 119.950 0.183 0.000 2.091 225 F HA -0.203 4.324 4.527 0.001 0.000 0.299 225 F C 2.334 178.236 175.800 0.169 0.000 1.103 225 F CA 1.447 59.546 58.000 0.166 0.000 1.228 225 F CB -0.362 38.815 39.000 0.294 0.000 0.984 225 F HN -0.130 nan 8.300 nan 0.000 0.477 226 M N -0.501 119.196 119.600 0.162 0.000 2.229 226 M HA -0.150 4.330 4.480 0.001 0.000 0.264 226 M C 2.162 178.443 176.300 -0.032 0.000 1.063 226 M CA 1.550 56.865 55.300 0.025 0.000 1.114 226 M CB -0.387 32.290 32.600 0.129 0.000 1.387 226 M HN 0.051 nan 8.290 nan 0.000 0.420 227 R N -0.458 120.054 120.500 0.020 0.000 2.173 227 R HA -0.009 4.332 4.340 0.001 0.000 0.208 227 R C 2.237 178.535 176.300 -0.002 0.000 1.035 227 R CA 1.669 57.776 56.100 0.012 0.000 1.004 227 R CB -0.100 30.222 30.300 0.035 0.000 0.917 227 R HN 0.517 nan 8.270 nan 0.000 0.462 228 T N -2.418 112.129 114.554 -0.010 0.000 3.480 228 T HA -0.072 4.279 4.350 0.001 0.000 0.229 228 T C 2.126 176.792 174.700 -0.055 0.000 0.944 228 T CA 0.987 63.080 62.100 -0.012 0.000 1.388 228 T CB -0.620 68.260 68.868 0.020 0.000 1.180 228 T HN 0.124 nan 8.240 nan 0.000 0.414 229 T N 0.379 114.872 114.554 -0.102 0.000 2.904 229 T HA 0.061 4.412 4.350 0.001 0.000 0.267 229 T C 1.924 176.486 174.700 -0.230 0.000 1.059 229 T CA 0.828 62.844 62.100 -0.140 0.000 1.137 229 T CB -0.672 68.143 68.868 -0.087 0.000 0.879 229 T HN 0.139 nan 8.240 nan 0.000 0.467 230 L N 0.873 121.862 121.223 -0.390 0.000 2.313 230 L HA 0.318 4.659 4.340 0.001 0.000 0.214 230 L C 2.188 179.060 176.870 0.003 0.000 1.119 230 L CA 1.320 56.005 54.840 -0.260 0.000 0.809 230 L CB -0.565 41.266 42.059 -0.379 0.000 0.933 230 L HN 0.421 nan 8.230 nan 0.000 0.449 231 Q N -0.686 119.095 119.800 -0.031 0.000 2.211 231 Q HA 0.085 4.425 4.340 0.001 0.000 0.231 231 Q C 0.531 176.544 176.000 0.021 0.000 0.865 231 Q CA -0.076 55.744 55.803 0.027 0.000 0.997 231 Q CB 0.095 28.833 28.738 0.001 0.000 1.101 231 Q HN 0.008 nan 8.270 nan 0.000 0.468 232 K N 0.051 120.456 120.400 0.009 0.000 2.181 232 K HA 0.048 4.368 4.320 0.001 0.000 0.239 232 K C -0.065 176.538 176.600 0.006 0.000 1.073 232 K CA 0.001 56.287 56.287 -0.002 0.000 0.839 232 K CB 0.379 32.869 32.500 -0.016 0.000 1.116 232 K HN 0.289 nan 8.250 nan 0.000 0.518 233 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 233 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 233 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 233 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481