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 2i6h_1_B DATA FIRST_RESID 4 DATA SEQUENCE DTAALAADIV DFWKKAGPDK WFDKDAAFDN HFHDRFRDAH FAAARRELDG DATA SEQUENCE WLEGAESSLA LXLLLDQFPR NCFRGTAHXY ATDPLARFFA DEAIRRGHDQ DATA SEQUENCE AVSEDLRVFF YLPFSHAEDI AAQQRACDLN QPLGGLYLHH AEEHRDIVER DATA SEQUENCE FGRFPHRNGI LLRETTPEER QYLEEG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.359 176.300 0.099 0.000 2.045 4 D CA 0.000 54.038 54.000 0.063 0.000 0.868 4 D CB 0.000 40.824 40.800 0.040 0.000 0.688 5 T N -0.155 114.499 114.554 0.167 0.000 3.086 5 T HA 0.379 4.728 4.350 -0.001 0.000 0.250 5 T C 1.941 176.766 174.700 0.207 0.000 1.074 5 T CA 0.449 62.721 62.100 0.288 0.000 0.988 5 T CB 0.562 69.708 68.868 0.463 0.000 0.988 5 T HN 0.327 nan 8.240 nan 0.000 0.530 6 A N 2.059 124.908 122.820 0.048 0.000 1.917 6 A HA 0.164 4.483 4.320 -0.001 0.000 0.219 6 A C 2.759 180.248 177.584 -0.158 0.000 1.182 6 A CA 1.889 53.846 52.037 -0.133 0.000 0.633 6 A CB -1.417 17.535 19.000 -0.080 0.000 0.819 6 A HN 0.735 nan 8.150 nan 0.000 0.448 7 A N -0.755 122.034 122.820 -0.051 0.000 1.933 7 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 7 A C 2.132 179.701 177.584 -0.024 0.000 1.175 7 A CA 1.767 53.786 52.037 -0.031 0.000 0.628 7 A CB -0.577 18.432 19.000 0.015 0.000 0.814 7 A HN 0.726 nan 8.150 nan 0.000 0.444 8 L N -0.233 121.004 121.223 0.024 0.000 2.046 8 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 8 L C 2.654 179.458 176.870 -0.110 0.000 1.077 8 L CA 2.197 57.092 54.840 0.091 0.000 0.747 8 L CB -0.893 41.327 42.059 0.269 0.000 0.896 8 L HN 0.332 nan 8.230 nan 0.000 0.432 9 A N -0.414 122.108 122.820 -0.496 0.000 1.902 9 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 9 A C 2.459 179.753 177.584 -0.484 0.000 1.181 9 A CA 1.933 53.392 52.037 -0.964 0.000 0.623 9 A CB -1.210 16.756 19.000 -1.723 0.000 0.818 9 A HN 0.587 nan 8.150 nan 0.000 0.443 10 A N -0.049 122.577 122.820 -0.323 0.000 1.902 10 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 10 A C 1.783 179.323 177.584 -0.074 0.000 1.181 10 A CA 1.963 53.897 52.037 -0.173 0.000 0.623 10 A CB -0.635 18.295 19.000 -0.116 0.000 0.818 10 A HN 0.450 nan 8.150 nan 0.000 0.443 11 D N 0.054 120.443 120.400 -0.018 0.000 2.123 11 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 11 D C 1.812 178.198 176.300 0.143 0.000 0.992 11 D CA 1.231 55.309 54.000 0.129 0.000 0.833 11 D CB -0.354 40.588 40.800 0.237 0.000 0.954 11 D HN 0.535 nan 8.370 nan 0.000 0.455 12 I N 0.184 120.649 120.570 -0.174 0.000 2.179 12 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 12 I C 2.410 178.470 176.117 -0.095 0.000 1.088 12 I CA 0.654 61.663 61.300 -0.485 0.000 1.357 12 I CB -0.216 37.362 38.000 -0.704 0.000 1.051 12 I HN -0.096 nan 8.210 nan 0.000 0.409 13 V N 0.678 120.528 119.914 -0.107 0.000 2.343 13 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 13 V C 2.070 178.228 176.094 0.107 0.000 1.051 13 V CA 2.005 64.288 62.300 -0.029 0.000 1.036 13 V CB -0.658 31.111 31.823 -0.090 0.000 0.654 13 V HN 0.400 nan 8.190 nan 0.000 0.451 14 D N -0.600 119.866 120.400 0.111 0.000 2.144 14 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 14 D C 1.877 178.306 176.300 0.214 0.000 0.984 14 D CA 1.190 55.275 54.000 0.142 0.000 0.834 14 D CB -0.306 40.565 40.800 0.119 0.000 0.955 14 D HN 0.454 nan 8.370 nan 0.000 0.465 15 F N 0.344 120.385 119.950 0.152 0.000 2.095 15 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 15 F C 2.309 178.235 175.800 0.210 0.000 1.104 15 F CA 1.602 59.718 58.000 0.194 0.000 1.232 15 F CB -0.216 38.986 39.000 0.336 0.000 0.987 15 F HN 0.058 nan 8.300 nan 0.000 0.475 16 W N 1.692 123.046 121.300 0.090 0.000 2.407 16 W HA -0.189 4.470 4.660 -0.001 0.000 0.305 16 W C 2.471 179.096 176.519 0.177 0.000 1.196 16 W CA 1.735 59.083 57.345 0.005 0.000 1.311 16 W CB -0.490 28.852 29.460 -0.197 0.000 1.135 16 W HN 0.078 nan 8.180 nan 0.000 0.514 17 K N 0.896 121.461 120.400 0.275 0.000 2.032 17 K HA -0.256 4.064 4.320 -0.001 0.000 0.209 17 K C 1.938 178.567 176.600 0.048 0.000 1.048 17 K CA 2.048 58.475 56.287 0.233 0.000 0.927 17 K CB -0.113 32.489 32.500 0.170 0.000 0.712 17 K HN -0.113 nan 8.250 nan 0.000 0.441 18 K N 0.243 120.627 120.400 -0.027 0.000 2.155 18 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 18 K C 1.865 178.311 176.600 -0.256 0.000 1.052 18 K CA 1.142 57.361 56.287 -0.114 0.000 0.948 18 K CB -0.252 32.208 32.500 -0.066 0.000 0.728 18 K HN 0.278 nan 8.250 nan 0.000 0.448 19 A N 0.730 123.331 122.820 -0.365 0.000 1.883 19 A HA 0.124 4.443 4.320 -0.001 0.000 0.217 19 A C 1.264 178.387 177.584 -0.768 0.000 1.186 19 A CA 1.582 53.280 52.037 -0.566 0.000 0.624 19 A CB -1.178 17.412 19.000 -0.682 0.000 0.822 19 A HN 0.394 nan 8.150 nan 0.000 0.444 20 G N -2.025 106.208 108.800 -0.946 0.000 2.855 20 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.352 20 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.352 20 G C -1.339 172.185 174.900 -2.294 0.000 1.415 20 G CA -0.088 44.126 45.100 -1.477 0.000 0.871 20 G HN 0.326 nan 8.290 nan 0.000 0.543 21 P HA 0.013 nan 4.420 nan 0.000 0.230 21 P C 0.971 177.955 177.300 -0.526 0.000 1.158 21 P CA 1.764 64.250 63.100 -1.024 0.000 0.769 21 P CB -0.219 31.279 31.700 -0.338 0.000 0.807 22 D N -0.990 119.068 120.400 -0.569 0.000 2.363 22 D HA -0.093 4.546 4.640 -0.001 0.000 0.220 22 D C 1.484 177.509 176.300 -0.460 0.000 0.994 22 D CA 0.873 54.644 54.000 -0.381 0.000 0.890 22 D CB -0.220 40.400 40.800 -0.300 0.000 0.906 22 D HN 0.088 nan 8.370 nan 0.000 0.530 23 K N -0.600 119.351 120.400 -0.749 0.000 2.424 23 K HA 0.078 4.398 4.320 -0.001 0.000 0.198 23 K C 1.536 177.675 176.600 -0.768 0.000 1.190 23 K CA -0.001 55.738 56.287 -0.914 0.000 0.935 23 K CB -0.301 31.303 32.500 -1.493 0.000 1.087 23 K HN 0.159 nan 8.250 nan 0.000 0.524 24 W N 0.852 121.583 121.300 -0.948 0.000 2.364 24 W HA -0.075 4.584 4.660 -0.001 0.000 0.281 24 W C 1.171 177.288 176.519 -0.669 0.000 1.219 24 W CA 0.729 57.463 57.345 -1.019 0.000 1.220 24 W CB -0.763 27.920 29.460 -1.295 0.000 1.127 24 W HN -0.036 nan 8.180 nan 0.000 0.556 25 F N -0.135 119.922 119.950 0.179 0.000 2.706 25 F HA 0.106 4.633 4.527 -0.000 0.000 0.313 25 F C 0.792 176.645 175.800 0.088 0.000 1.096 25 F CA -0.780 57.327 58.000 0.178 0.000 1.219 25 F CB -0.625 38.474 39.000 0.165 0.000 1.051 25 F HN -0.311 nan 8.300 nan 0.000 0.568 26 D N 0.769 121.242 120.400 0.122 0.000 2.387 26 D HA 0.180 4.820 4.640 -0.001 0.000 0.251 26 D C -0.413 175.951 176.300 0.107 0.000 1.141 26 D CA -0.553 53.493 54.000 0.078 0.000 0.987 26 D CB 0.913 41.700 40.800 -0.021 0.000 1.116 26 D HN 0.050 nan 8.370 nan 0.000 0.491 27 K N 0.591 121.047 120.400 0.092 0.000 2.484 27 K HA 0.218 4.538 4.320 -0.001 0.000 0.226 27 K C -1.111 175.547 176.600 0.096 0.000 1.031 27 K CA -0.650 55.702 56.287 0.107 0.000 1.026 27 K CB 0.686 33.239 32.500 0.088 0.000 1.412 27 K HN 0.352 nan 8.250 nan 0.000 0.492 28 D N 1.537 122.017 120.400 0.135 0.000 2.440 28 D HA 0.255 4.894 4.640 -0.001 0.000 0.239 28 D C 0.751 177.155 176.300 0.173 0.000 1.084 28 D CA -0.496 53.585 54.000 0.135 0.000 0.843 28 D CB 1.681 42.561 40.800 0.134 0.000 1.097 28 D HN 0.433 nan 8.370 nan 0.000 0.531 29 A N 3.704 126.592 122.820 0.113 0.000 1.972 29 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 29 A C 2.052 179.703 177.584 0.110 0.000 1.169 29 A CA 1.845 53.937 52.037 0.091 0.000 0.635 29 A CB -0.460 18.572 19.000 0.052 0.000 0.810 29 A HN 0.630 nan 8.150 nan 0.000 0.446 30 A N -1.099 121.798 122.820 0.128 0.000 1.902 30 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 30 A C 2.034 179.755 177.584 0.228 0.000 1.181 30 A CA 1.602 53.721 52.037 0.138 0.000 0.623 30 A CB -0.700 18.369 19.000 0.114 0.000 0.818 30 A HN 0.695 nan 8.150 nan 0.000 0.443 31 F N 1.354 121.386 119.950 0.137 0.000 2.146 31 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 31 F C 1.707 177.681 175.800 0.288 0.000 1.096 31 F CA 1.937 60.064 58.000 0.211 0.000 1.275 31 F CB -0.220 38.848 39.000 0.113 0.000 1.008 31 F HN 0.233 nan 8.300 nan 0.000 0.480 32 D N 0.217 120.724 120.400 0.179 0.000 2.117 32 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 32 D C 1.928 178.232 176.300 0.008 0.000 0.987 32 D CA 1.264 55.299 54.000 0.058 0.000 0.829 32 D CB -0.591 40.241 40.800 0.053 0.000 0.961 32 D HN 0.302 nan 8.370 nan 0.000 0.460 33 N N 0.026 118.757 118.700 0.052 0.000 2.166 33 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 33 N C 1.724 177.323 175.510 0.149 0.000 1.019 33 N CA 0.705 53.793 53.050 0.064 0.000 0.856 33 N CB -0.528 37.989 38.487 0.049 0.000 0.993 33 N HN 0.524 nan 8.380 nan 0.000 0.426 34 H N -0.783 118.309 119.070 0.036 0.000 2.293 34 H HA -0.124 4.432 4.556 -0.001 0.000 0.300 34 H C 1.887 177.218 175.328 0.005 0.000 1.082 34 H CA 0.945 57.023 56.048 0.049 0.000 1.308 34 H CB -0.072 29.772 29.762 0.136 0.000 1.375 34 H HN 0.040 nan 8.280 nan 0.000 0.495 35 F N 1.696 121.511 119.950 -0.225 0.000 2.095 35 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 35 F C 2.726 178.456 175.800 -0.116 0.000 1.104 35 F CA 2.020 59.812 58.000 -0.347 0.000 1.232 35 F CB -1.218 37.577 39.000 -0.342 0.000 0.987 35 F HN 0.355 nan 8.300 nan 0.000 0.475 36 H N -0.021 118.980 119.070 -0.116 0.000 2.293 36 H HA -0.127 4.428 4.556 -0.001 0.000 0.300 36 H C 1.634 176.994 175.328 0.053 0.000 1.082 36 H CA 2.033 58.018 56.048 -0.105 0.000 1.308 36 H CB -0.316 29.321 29.762 -0.208 0.000 1.375 36 H HN 0.159 nan 8.280 nan 0.000 0.495 37 D N 0.251 120.718 120.400 0.111 0.000 2.178 37 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 37 D C 2.490 178.712 176.300 -0.130 0.000 0.974 37 D CA 0.662 54.685 54.000 0.039 0.000 0.841 37 D CB -0.248 40.612 40.800 0.100 0.000 0.953 37 D HN 0.342 nan 8.370 nan 0.000 0.478 38 R N -0.804 119.534 120.500 -0.271 0.000 2.073 38 R HA -0.033 4.307 4.340 -0.001 0.000 0.229 38 R C 0.871 176.742 176.300 -0.715 0.000 1.120 38 R CA 0.979 56.688 56.100 -0.652 0.000 0.967 38 R CB 0.039 29.625 30.300 -1.190 0.000 0.862 38 R HN 0.102 nan 8.270 nan 0.000 0.436 39 F N -0.274 119.620 119.950 -0.093 0.000 2.688 39 F HA 0.315 4.841 4.527 -0.001 0.000 0.310 39 F C 1.700 177.279 175.800 -0.369 0.000 1.098 39 F CA -0.584 57.315 58.000 -0.169 0.000 1.228 39 F CB 0.039 38.964 39.000 -0.125 0.000 1.042 39 F HN -0.102 nan 8.300 nan 0.000 0.557 40 R N 1.313 121.718 120.500 -0.158 0.000 2.096 40 R HA -0.187 4.152 4.340 -0.001 0.000 0.240 40 R C 1.078 177.376 176.300 -0.004 0.000 1.139 40 R CA 2.300 58.293 56.100 -0.178 0.000 0.952 40 R CB -0.506 29.605 30.300 -0.315 0.000 0.854 40 R HN 0.169 nan 8.270 nan 0.000 0.436 41 D N 0.159 120.548 120.400 -0.019 0.000 2.144 41 D HA -0.088 4.552 4.640 -0.001 0.000 0.199 41 D C 1.782 178.091 176.300 0.016 0.000 0.984 41 D CA 1.496 55.510 54.000 0.023 0.000 0.834 41 D CB -0.318 40.475 40.800 -0.011 0.000 0.955 41 D HN 0.372 nan 8.370 nan 0.000 0.465 42 A N 0.478 123.289 122.820 -0.015 0.000 1.902 42 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 42 A C 2.053 179.507 177.584 -0.217 0.000 1.181 42 A CA 2.109 54.102 52.037 -0.073 0.000 0.623 42 A CB -1.004 18.015 19.000 0.032 0.000 0.818 42 A HN 0.377 nan 8.150 nan 0.000 0.443 43 H N -1.518 117.285 119.070 -0.444 0.000 2.319 43 H HA -0.167 4.389 4.556 -0.001 0.000 0.299 43 H C 1.633 176.725 175.328 -0.392 0.000 1.092 43 H CA 2.387 58.068 56.048 -0.611 0.000 1.302 43 H CB -0.404 28.657 29.762 -1.167 0.000 1.373 43 H HN 0.436 nan 8.280 nan 0.000 0.497 44 F N 0.260 120.063 119.950 -0.244 0.000 2.186 44 F HA -0.037 4.489 4.527 -0.001 0.000 0.299 44 F C 2.776 178.441 175.800 -0.226 0.000 1.090 44 F CA 1.013 58.896 58.000 -0.194 0.000 1.307 44 F CB -0.715 38.252 39.000 -0.056 0.000 1.019 44 F HN 0.370 nan 8.300 nan 0.000 0.489 45 A N 0.102 122.888 122.820 -0.056 0.000 1.883 45 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 45 A C 2.420 179.866 177.584 -0.229 0.000 1.186 45 A CA 1.895 53.851 52.037 -0.134 0.000 0.624 45 A CB -1.333 17.567 19.000 -0.167 0.000 0.822 45 A HN 0.311 nan 8.150 nan 0.000 0.444 46 A N -0.279 122.345 122.820 -0.326 0.000 1.902 46 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 46 A C 2.453 179.911 177.584 -0.210 0.000 1.181 46 A CA 2.054 53.907 52.037 -0.306 0.000 0.623 46 A CB -0.933 17.871 19.000 -0.327 0.000 0.818 46 A HN 1.112 nan 8.150 nan 0.000 0.443 47 A N -0.700 121.912 122.820 -0.347 0.000 2.066 47 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 47 A C 2.070 179.559 177.584 -0.158 0.000 1.157 47 A CA 1.012 52.865 52.037 -0.306 0.000 0.670 47 A CB -0.316 18.383 19.000 -0.501 0.000 0.804 47 A HN 0.499 nan 8.150 nan 0.000 0.453 48 R N -1.174 119.258 120.500 -0.114 0.000 2.310 48 R HA 0.086 4.425 4.340 -0.001 0.000 0.202 48 R C -0.153 176.112 176.300 -0.057 0.000 0.933 48 R CA -0.134 55.930 56.100 -0.059 0.000 1.054 48 R CB 0.216 30.498 30.300 -0.030 0.000 0.985 48 R HN 0.271 nan 8.270 nan 0.000 0.489 49 R N 0.090 120.558 120.500 -0.054 0.000 3.656 49 R HA -0.173 4.166 4.340 -0.001 0.000 0.297 49 R C -0.152 176.121 176.300 -0.044 0.000 1.166 49 R CA 0.785 56.883 56.100 -0.002 0.000 0.799 49 R CB -2.395 27.911 30.300 0.010 0.000 1.285 49 R HN 0.494 nan 8.270 nan 0.000 0.477 50 E N 0.032 120.165 120.200 -0.110 0.000 2.447 50 E HA 0.113 4.463 4.350 -0.001 0.000 0.195 50 E C 1.090 177.542 176.600 -0.246 0.000 1.028 50 E CA 0.410 56.724 56.400 -0.142 0.000 0.876 50 E CB 0.263 29.882 29.700 -0.135 0.000 0.885 50 E HN 0.320 nan 8.360 nan 0.000 0.500 51 L N 0.627 121.635 121.223 -0.357 0.000 3.066 51 L HA 0.170 4.510 4.340 -0.001 0.000 0.265 51 L C 0.395 176.956 176.870 -0.514 0.000 1.232 51 L CA -0.242 54.178 54.840 -0.699 0.000 1.031 51 L CB 0.487 41.777 42.059 -1.282 0.000 1.379 51 L HN -0.086 nan 8.230 nan 0.000 0.563 52 D N 1.124 121.384 120.400 -0.232 0.000 2.218 52 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 52 D C 2.178 178.406 176.300 -0.120 0.000 0.976 52 D CA 1.323 55.224 54.000 -0.164 0.000 0.853 52 D CB 0.087 40.924 40.800 0.062 0.000 0.939 52 D HN 0.354 nan 8.370 nan 0.000 0.481 53 G N -0.181 108.586 108.800 -0.054 0.000 2.470 53 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 53 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 53 G C 0.918 175.925 174.900 0.178 0.000 1.121 53 G CA 0.129 45.267 45.100 0.062 0.000 0.766 53 G HN 0.228 nan 8.290 nan 0.000 0.553 54 W N 0.697 121.907 121.300 -0.151 0.000 2.538 54 W HA 0.173 4.832 4.660 -0.001 0.000 0.254 54 W C 2.200 178.616 176.519 -0.171 0.000 1.249 54 W CA -0.212 57.033 57.345 -0.167 0.000 1.253 54 W CB -0.675 28.663 29.460 -0.203 0.000 1.130 54 W HN 0.171 nan 8.180 nan 0.000 0.618 55 L N -0.097 121.143 121.223 0.029 0.000 2.353 55 L HA -0.186 4.154 4.340 -0.001 0.000 0.220 55 L C 1.955 178.923 176.870 0.162 0.000 1.133 55 L CA 1.132 55.997 54.840 0.041 0.000 0.798 55 L CB -0.571 41.470 42.059 -0.030 0.000 0.922 55 L HN -0.022 nan 8.230 nan 0.000 0.445 56 E N -0.224 120.039 120.200 0.105 0.000 2.204 56 E HA -0.046 4.303 4.350 -0.001 0.000 0.194 56 E C 1.004 177.644 176.600 0.066 0.000 0.989 56 E CA 0.781 57.245 56.400 0.107 0.000 0.824 56 E CB 0.061 29.798 29.700 0.062 0.000 0.756 56 E HN 0.450 nan 8.360 nan 0.000 0.477 57 G N -1.315 107.410 108.800 -0.124 0.000 2.519 57 G HA2 0.495 4.454 3.960 -0.001 0.000 0.307 57 G HA3 0.495 4.454 3.960 -0.001 0.000 0.307 57 G C 0.298 174.757 174.900 -0.735 0.000 1.266 57 G CA -0.131 44.778 45.100 -0.319 0.000 0.970 57 G HN 0.106 nan 8.290 nan 0.000 0.481 58 A N 0.504 122.909 122.820 -0.692 0.000 1.855 58 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 58 A C 1.894 179.377 177.584 -0.169 0.000 1.191 58 A CA 1.884 53.606 52.037 -0.525 0.000 0.613 58 A CB -0.515 18.395 19.000 -0.150 0.000 0.829 58 A HN 0.691 nan 8.150 nan 0.000 0.442 59 E N 0.174 120.279 120.200 -0.158 0.000 2.110 59 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 59 E C 2.398 178.856 176.600 -0.237 0.000 0.988 59 E CA 1.464 57.778 56.400 -0.144 0.000 0.804 59 E CB -0.160 29.452 29.700 -0.147 0.000 0.745 59 E HN 0.792 nan 8.360 nan 0.000 0.458 60 S N 0.195 115.701 115.700 -0.324 0.000 2.402 60 S HA -0.082 4.388 4.470 -0.001 0.000 0.229 60 S C 2.147 176.648 174.600 -0.166 0.000 1.021 60 S CA 1.094 59.018 58.200 -0.460 0.000 0.974 60 S CB -0.031 62.799 63.200 -0.616 0.000 0.800 60 S HN -0.012 nan 8.310 nan 0.000 0.484 61 S N 1.937 117.584 115.700 -0.088 0.000 2.383 61 S HA 0.069 4.538 4.470 -0.001 0.000 0.227 61 S C 1.706 176.337 174.600 0.052 0.000 1.026 61 S CA 1.000 59.254 58.200 0.089 0.000 0.981 61 S CB -0.610 62.739 63.200 0.249 0.000 0.818 61 S HN 0.440 nan 8.310 nan 0.000 0.472 62 L N 2.298 123.492 121.223 -0.049 0.000 2.042 62 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 62 L C 2.339 179.004 176.870 -0.343 0.000 1.076 62 L CA 1.974 56.559 54.840 -0.425 0.000 0.749 62 L CB -1.142 40.736 42.059 -0.302 0.000 0.893 62 L HN 0.248 nan 8.230 nan 0.000 0.432 63 A N -0.403 122.272 122.820 -0.241 0.000 1.908 63 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 63 A C 1.531 179.089 177.584 -0.042 0.000 1.181 63 A CA 1.216 53.133 52.037 -0.200 0.000 0.627 63 A CB -0.919 17.901 19.000 -0.299 0.000 0.818 63 A HN 0.435 nan 8.150 nan 0.000 0.445 67 L N 0.508 121.657 121.223 -0.124 0.000 2.156 67 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 67 L C 2.013 178.919 176.870 0.060 0.000 1.095 67 L CA 1.424 56.211 54.840 -0.088 0.000 0.770 67 L CB -0.021 41.950 42.059 -0.146 0.000 0.914 67 L HN 0.291 nan 8.230 nan 0.000 0.439 68 L N -1.706 119.545 121.223 0.047 0.000 2.556 68 L HA 0.053 4.393 4.340 -0.001 0.000 0.226 68 L C 1.514 178.459 176.870 0.124 0.000 1.089 68 L CA 0.275 55.176 54.840 0.103 0.000 0.864 68 L CB 0.176 42.281 42.059 0.077 0.000 1.067 68 L HN 0.140 nan 8.230 nan 0.000 0.477 69 D N -1.707 118.745 120.400 0.086 0.000 2.716 69 D HA -0.080 4.560 4.640 -0.001 0.000 0.273 69 D C 2.140 178.501 176.300 0.103 0.000 1.024 69 D CA 0.359 54.432 54.000 0.123 0.000 0.944 69 D CB 0.509 41.396 40.800 0.144 0.000 1.186 69 D HN -0.078 nan 8.370 nan 0.000 0.485 70 Q N -0.208 119.609 119.800 0.027 0.000 2.061 70 Q HA -0.005 4.334 4.340 -0.001 0.000 0.195 70 Q C 2.010 178.043 176.000 0.056 0.000 0.967 70 Q CA 0.544 56.366 55.803 0.031 0.000 0.829 70 Q CB -0.676 27.898 28.738 -0.273 0.000 0.900 70 Q HN 0.356 nan 8.270 nan 0.000 0.450 71 F N 2.666 122.490 119.950 -0.210 0.000 2.085 71 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 71 F C -0.856 174.575 175.800 -0.614 0.000 1.096 71 F CA 1.884 59.519 58.000 -0.608 0.000 1.227 71 F CB -1.015 37.523 39.000 -0.770 0.000 0.983 71 F HN 0.148 nan 8.300 nan 0.000 0.482 72 P HA -0.154 nan 4.420 nan 0.000 0.218 72 P C 1.140 178.300 177.300 -0.234 0.000 1.148 72 P CA 1.914 64.855 63.100 -0.264 0.000 0.822 72 P CB -0.144 31.628 31.700 0.120 0.000 0.784 73 R N -1.172 119.246 120.500 -0.136 0.000 2.189 73 R HA 0.007 4.346 4.340 -0.001 0.000 0.218 73 R C 1.615 177.891 176.300 -0.040 0.000 1.074 73 R CA 1.053 57.116 56.100 -0.062 0.000 0.991 73 R CB -0.470 29.839 30.300 0.016 0.000 0.883 73 R HN 0.262 nan 8.270 nan 0.000 0.457 74 N N -1.126 117.506 118.700 -0.114 0.000 2.387 74 N HA -0.028 4.711 4.740 -0.001 0.000 0.176 74 N C 0.915 176.263 175.510 -0.270 0.000 1.022 74 N CA 0.771 53.785 53.050 -0.059 0.000 0.883 74 N CB 0.397 38.970 38.487 0.143 0.000 1.019 74 N HN 0.084 nan 8.380 nan 0.000 0.435 75 C N -0.946 117.968 119.300 -0.645 0.000 3.188 75 C HA 0.351 4.811 4.460 -0.001 0.000 0.315 75 C C 0.127 174.810 174.990 -0.512 0.000 1.285 75 C CA -0.446 58.097 59.018 -0.791 0.000 1.729 75 C CB -0.650 26.125 27.740 -1.609 0.000 2.257 75 C HN 0.271 nan 8.230 nan 0.000 0.645 76 F N 1.411 121.228 119.950 -0.222 0.000 2.855 76 F HA 0.345 4.871 4.527 -0.001 0.000 0.317 76 F C 0.888 176.628 175.800 -0.099 0.000 1.169 76 F CA -1.092 56.834 58.000 -0.124 0.000 1.299 76 F CB -0.753 38.199 39.000 -0.080 0.000 0.962 76 F HN 0.002 nan 8.300 nan 0.000 0.506 77 R N 0.099 120.620 120.500 0.035 0.000 2.638 77 R HA 0.297 4.637 4.340 -0.001 0.000 0.268 77 R C 1.413 177.730 176.300 0.028 0.000 1.006 77 R CA 1.021 57.128 56.100 0.011 0.000 1.088 77 R CB -0.118 30.186 30.300 0.008 0.000 0.950 77 R HN 0.538 nan 8.270 nan 0.000 0.419 78 G N 1.170 109.978 108.800 0.013 0.000 2.148 78 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.254 78 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.254 78 G C 0.131 175.048 174.900 0.028 0.000 0.981 78 G CA 0.623 45.743 45.100 0.033 0.000 0.670 78 G HN 0.810 nan 8.290 nan 0.000 0.528 79 T N -4.270 110.285 114.554 0.002 0.000 2.901 79 T HA 0.812 5.162 4.350 -0.001 0.000 0.293 79 T C 1.265 175.911 174.700 -0.089 0.000 1.084 79 T CA 0.340 62.440 62.100 -0.001 0.000 1.008 79 T CB 1.739 70.656 68.868 0.083 0.000 1.170 79 T HN 1.410 nan 8.240 nan 0.000 0.509 80 A N 0.305 123.057 122.820 -0.113 0.000 2.125 80 A HA 0.069 4.389 4.320 -0.001 0.000 0.219 80 A C 1.243 178.713 177.584 -0.191 0.000 1.156 80 A CA 0.678 52.656 52.037 -0.099 0.000 0.671 80 A CB -1.181 17.750 19.000 -0.115 0.000 0.794 80 A HN 0.875 nan 8.150 nan 0.000 0.459 84 A N 0.446 123.359 122.820 0.155 0.000 1.972 84 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 84 A C 1.942 179.575 177.584 0.082 0.000 1.169 84 A CA 2.451 54.547 52.037 0.099 0.000 0.635 84 A CB -0.748 18.296 19.000 0.074 0.000 0.810 84 A HN 0.410 nan 8.150 nan 0.000 0.446 85 T N -3.944 110.678 114.554 0.114 0.000 3.134 85 T HA 0.154 4.503 4.350 -0.001 0.000 0.260 85 T C 0.601 175.335 174.700 0.057 0.000 1.027 85 T CA 0.435 62.569 62.100 0.057 0.000 0.913 85 T CB 0.124 69.032 68.868 0.067 0.000 1.046 85 T HN 0.199 nan 8.240 nan 0.000 0.553 86 D N 2.948 123.409 120.400 0.101 0.000 2.097 86 D HA -0.016 4.623 4.640 -0.001 0.000 0.195 86 D C -0.693 175.634 176.300 0.045 0.000 0.989 86 D CA 0.820 54.883 54.000 0.106 0.000 0.827 86 D CB -1.249 39.655 40.800 0.173 0.000 0.966 86 D HN 0.359 nan 8.370 nan 0.000 0.456 87 P HA -0.106 nan 4.420 nan 0.000 0.215 87 P C 1.682 178.950 177.300 -0.053 0.000 1.153 87 P CA 0.610 63.704 63.100 -0.009 0.000 0.853 87 P CB 0.048 31.731 31.700 -0.028 0.000 0.788 88 L N -0.231 120.918 121.223 -0.123 0.000 2.046 88 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 88 L C 2.242 178.980 176.870 -0.219 0.000 1.077 88 L CA 2.001 56.676 54.840 -0.275 0.000 0.747 88 L CB -1.586 40.275 42.059 -0.329 0.000 0.896 88 L HN -0.121 nan 8.230 nan 0.000 0.432 89 A N -0.426 122.358 122.820 -0.061 0.000 1.908 89 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 89 A C 2.563 180.148 177.584 0.001 0.000 1.181 89 A CA 1.915 53.974 52.037 0.037 0.000 0.627 89 A CB -0.671 18.362 19.000 0.055 0.000 0.818 89 A HN 0.514 nan 8.150 nan 0.000 0.445 90 R N -1.800 118.662 120.500 -0.064 0.000 2.075 90 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 90 R C 1.981 178.289 176.300 0.013 0.000 1.126 90 R CA 1.641 57.632 56.100 -0.183 0.000 0.963 90 R CB -0.457 29.764 30.300 -0.131 0.000 0.858 90 R HN 0.476 nan 8.270 nan 0.000 0.435 91 F N 0.804 120.708 119.950 -0.077 0.000 2.065 91 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 91 F C 1.691 177.568 175.800 0.129 0.000 1.112 91 F CA 1.644 59.625 58.000 -0.032 0.000 1.212 91 F CB -0.451 38.431 39.000 -0.197 0.000 0.975 91 F HN -0.036 nan 8.300 nan 0.000 0.476 92 F N 0.559 120.527 119.950 0.030 0.000 2.186 92 F HA -0.015 4.511 4.527 -0.001 0.000 0.299 92 F C 2.611 178.434 175.800 0.038 0.000 1.090 92 F CA 0.753 58.739 58.000 -0.023 0.000 1.307 92 F CB -1.779 37.278 39.000 0.095 0.000 1.019 92 F HN 0.096 nan 8.300 nan 0.000 0.489 93 A N -0.069 122.911 122.820 0.267 0.000 1.902 93 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 93 A C 1.968 179.773 177.584 0.369 0.000 1.181 93 A CA 2.011 54.242 52.037 0.323 0.000 0.623 93 A CB -1.175 17.915 19.000 0.151 0.000 0.818 93 A HN 0.370 nan 8.150 nan 0.000 0.443 94 D N -0.725 119.873 120.400 0.331 0.000 2.104 94 D HA -0.229 4.410 4.640 -0.001 0.000 0.194 94 D C 1.912 178.256 176.300 0.072 0.000 0.994 94 D CA 1.767 55.927 54.000 0.267 0.000 0.830 94 D CB -0.080 40.839 40.800 0.198 0.000 0.959 94 D HN 0.450 nan 8.370 nan 0.000 0.452 95 E N -0.043 120.143 120.200 -0.024 0.000 2.072 95 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 95 E C 1.879 178.460 176.600 -0.031 0.000 0.985 95 E CA 1.451 57.806 56.400 -0.075 0.000 0.801 95 E CB -0.641 28.972 29.700 -0.145 0.000 0.750 95 E HN 0.317 nan 8.360 nan 0.000 0.452 96 A N 0.558 123.416 122.820 0.063 0.000 1.902 96 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 96 A C 2.371 179.871 177.584 -0.140 0.000 1.181 96 A CA 1.576 53.642 52.037 0.049 0.000 0.623 96 A CB -0.720 18.431 19.000 0.251 0.000 0.818 96 A HN 0.362 nan 8.150 nan 0.000 0.443 97 I N -1.153 119.394 120.570 -0.039 0.000 2.252 97 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 97 I C 2.681 178.736 176.117 -0.102 0.000 1.102 97 I CA 1.507 62.771 61.300 -0.060 0.000 1.385 97 I CB -0.334 37.703 38.000 0.061 0.000 1.064 97 I HN 0.366 nan 8.210 nan 0.000 0.414 98 R N 1.425 121.874 120.500 -0.084 0.000 2.103 98 R HA -0.181 4.158 4.340 -0.001 0.000 0.242 98 R C 2.182 178.387 176.300 -0.157 0.000 1.142 98 R CA 1.620 57.660 56.100 -0.100 0.000 0.960 98 R CB -0.114 30.140 30.300 -0.076 0.000 0.858 98 R HN 0.305 nan 8.270 nan 0.000 0.439 99 R N -1.082 119.265 120.500 -0.256 0.000 2.323 99 R HA 0.059 4.398 4.340 -0.001 0.000 0.198 99 R C 1.107 177.137 176.300 -0.450 0.000 0.988 99 R CA 0.566 56.422 56.100 -0.406 0.000 1.041 99 R CB 0.308 30.203 30.300 -0.676 0.000 0.926 99 R HN 0.561 nan 8.270 nan 0.000 0.476 100 G N 0.594 109.204 108.800 -0.316 0.000 2.159 100 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.256 100 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.256 100 G C 0.503 175.301 174.900 -0.171 0.000 0.977 100 G CA 0.429 45.409 45.100 -0.201 0.000 0.652 100 G HN 0.391 nan 8.290 nan 0.000 0.531 101 H N 1.362 120.286 119.070 -0.243 0.000 2.387 101 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 101 H C 2.444 177.427 175.328 -0.574 0.000 1.090 101 H CA 1.589 57.436 56.048 -0.335 0.000 1.332 101 H CB -0.204 29.356 29.762 -0.337 0.000 1.386 101 H HN 0.703 nan 8.280 nan 0.000 0.516 102 D N 0.707 120.690 120.400 -0.696 0.000 2.123 102 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 102 D C 1.587 177.805 176.300 -0.137 0.000 0.992 102 D CA 0.893 54.530 54.000 -0.604 0.000 0.833 102 D CB -0.246 40.384 40.800 -0.282 0.000 0.954 102 D HN 0.257 nan 8.370 nan 0.000 0.455 103 Q N 0.123 119.878 119.800 -0.075 0.000 2.378 103 Q HA 0.167 4.506 4.340 -0.001 0.000 0.205 103 Q C 2.095 178.104 176.000 0.014 0.000 0.954 103 Q CA 0.926 56.730 55.803 0.002 0.000 0.901 103 Q CB -0.087 28.650 28.738 -0.001 0.000 0.981 103 Q HN 0.523 nan 8.270 nan 0.000 0.483 104 A N 0.026 122.850 122.820 0.006 0.000 2.119 104 A HA 0.096 4.415 4.320 -0.001 0.000 0.216 104 A C 1.060 178.677 177.584 0.055 0.000 1.152 104 A CA 0.249 52.308 52.037 0.036 0.000 0.708 104 A CB 0.366 19.400 19.000 0.056 0.000 0.805 104 A HN 0.099 nan 8.150 nan 0.000 0.460 105 V N 1.031 120.991 119.914 0.076 0.000 2.630 105 V HA 0.384 4.503 4.120 -0.001 0.000 0.305 105 V C 0.774 176.935 176.094 0.111 0.000 1.046 105 V CA -0.331 62.041 62.300 0.119 0.000 0.934 105 V CB 1.654 33.613 31.823 0.227 0.000 1.003 105 V HN 0.511 nan 8.190 nan 0.000 0.451 106 S N 2.242 118.010 115.700 0.113 0.000 2.580 106 S HA 0.118 4.587 4.470 -0.001 0.000 0.266 106 S C 0.888 175.567 174.600 0.132 0.000 1.354 106 S CA -0.133 58.135 58.200 0.114 0.000 1.008 106 S CB 0.435 63.704 63.200 0.115 0.000 0.898 106 S HN 0.750 nan 8.310 nan 0.000 0.555 107 E N 0.997 121.277 120.200 0.134 0.000 2.160 107 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 107 E C 1.530 178.241 176.600 0.185 0.000 0.991 107 E CA 1.499 57.989 56.400 0.149 0.000 0.810 107 E CB -0.255 29.540 29.700 0.158 0.000 0.742 107 E HN 0.916 nan 8.360 nan 0.000 0.466 108 D N 0.436 120.974 120.400 0.230 0.000 2.219 108 D HA -0.167 4.473 4.640 -0.001 0.000 0.205 108 D C 1.686 178.199 176.300 0.354 0.000 0.970 108 D CA 0.947 55.154 54.000 0.344 0.000 0.851 108 D CB -0.251 40.769 40.800 0.365 0.000 0.943 108 D HN 0.255 nan 8.370 nan 0.000 0.488 109 L N -1.050 120.323 121.223 0.250 0.000 2.609 109 L HA 0.300 4.640 4.340 -0.001 0.000 0.230 109 L C 2.587 179.520 176.870 0.106 0.000 1.087 109 L CA -0.302 54.685 54.840 0.245 0.000 0.874 109 L CB -0.040 42.147 42.059 0.213 0.000 1.114 109 L HN -0.097 nan 8.230 nan 0.000 0.488 110 R N 0.361 120.882 120.500 0.036 0.000 2.127 110 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 110 R C 2.236 178.271 176.300 -0.443 0.000 1.134 110 R CA 1.374 57.443 56.100 -0.052 0.000 0.975 110 R CB -0.214 30.054 30.300 -0.054 0.000 0.865 110 R HN 0.209 nan 8.270 nan 0.000 0.447 111 V N 0.525 120.108 119.914 -0.552 0.000 2.568 111 V HA -0.217 3.903 4.120 -0.001 0.000 0.253 111 V C 1.361 176.988 176.094 -0.779 0.000 1.072 111 V CA 1.662 63.501 62.300 -0.769 0.000 1.084 111 V CB -0.439 30.686 31.823 -1.163 0.000 0.676 111 V HN 0.301 nan 8.190 nan 0.000 0.469 112 F N -0.706 119.001 119.950 -0.404 0.000 2.365 112 F HA -0.003 4.524 4.527 -0.001 0.000 0.300 112 F C 1.818 177.365 175.800 -0.421 0.000 1.090 112 F CA 1.151 58.901 58.000 -0.417 0.000 1.408 112 F CB -0.777 37.908 39.000 -0.524 0.000 1.060 112 F HN 0.210 nan 8.300 nan 0.000 0.534 113 F N -1.963 117.874 119.950 -0.190 0.000 2.502 113 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 113 F C 1.581 177.505 175.800 0.208 0.000 1.111 113 F CA 0.806 58.767 58.000 -0.066 0.000 1.445 113 F CB -0.633 38.288 39.000 -0.130 0.000 1.081 113 F HN -0.012 nan 8.300 nan 0.000 0.558 114 Y N -1.527 118.899 120.300 0.211 0.000 2.535 114 Y HA 0.200 4.749 4.550 -0.001 0.000 0.266 114 Y C 2.057 178.027 175.900 0.116 0.000 1.088 114 Y CA -0.590 57.671 58.100 0.269 0.000 1.285 114 Y CB -1.092 37.440 38.460 0.121 0.000 1.166 114 Y HN -0.071 nan 8.280 nan 0.000 0.525 115 L N 0.528 121.777 121.223 0.044 0.000 2.081 115 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 115 L C -0.571 176.118 176.870 -0.302 0.000 1.080 115 L CA 1.381 56.091 54.840 -0.217 0.000 0.754 115 L CB -1.616 40.306 42.059 -0.228 0.000 0.893 115 L HN 0.129 nan 8.230 nan 0.000 0.433 116 P HA -0.194 nan 4.420 nan 0.000 0.216 116 P C 1.349 178.502 177.300 -0.245 0.000 1.150 116 P CA 1.540 64.535 63.100 -0.175 0.000 0.843 116 P CB -0.041 31.466 31.700 -0.322 0.000 0.787 117 F N -0.791 119.208 119.950 0.082 0.000 2.186 117 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 117 F C 2.399 178.248 175.800 0.081 0.000 1.090 117 F CA 1.226 59.276 58.000 0.084 0.000 1.307 117 F CB -1.462 37.575 39.000 0.061 0.000 1.019 117 F HN -0.153 nan 8.300 nan 0.000 0.489 118 S N -1.540 114.232 115.700 0.120 0.000 2.447 118 S HA -0.158 4.312 4.470 -0.001 0.000 0.233 118 S C 1.462 176.204 174.600 0.237 0.000 1.006 118 S CA 0.905 59.141 58.200 0.060 0.000 0.957 118 S CB -0.648 62.387 63.200 -0.274 0.000 0.773 118 S HN 0.537 nan 8.310 nan 0.000 0.507 119 H N 0.308 119.502 119.070 0.206 0.000 2.548 119 H HA 0.399 4.955 4.556 -0.001 0.000 0.265 119 H C 0.789 176.293 175.328 0.292 0.000 0.969 119 H CA -0.103 56.080 56.048 0.225 0.000 1.155 119 H CB 0.209 30.065 29.762 0.157 0.000 1.394 119 H HN 0.276 nan 8.280 nan 0.000 0.570 120 A N 1.355 124.397 122.820 0.370 0.000 2.366 120 A HA 0.094 4.414 4.320 -0.001 0.000 0.272 120 A C 0.138 177.894 177.584 0.287 0.000 1.135 120 A CA -0.416 51.784 52.037 0.272 0.000 0.804 120 A CB 0.282 19.397 19.000 0.192 0.000 1.064 120 A HN 0.397 nan 8.150 nan 0.000 0.499 121 E N 1.633 121.943 120.200 0.185 0.000 1.972 121 E HA 0.154 4.504 4.350 -0.001 0.000 0.292 121 E C -1.142 175.453 176.600 -0.008 0.000 1.193 121 E CA 0.097 56.516 56.400 0.031 0.000 1.228 121 E CB 0.100 29.800 29.700 -0.000 0.000 1.167 121 E HN 0.560 nan 8.360 nan 0.000 0.479 122 D N 1.813 122.218 120.400 0.009 0.000 2.738 122 D HA 0.013 4.653 4.640 -0.001 0.000 0.218 122 D C 0.160 176.474 176.300 0.023 0.000 1.345 122 D CA -0.603 53.410 54.000 0.023 0.000 0.943 122 D CB 0.932 41.773 40.800 0.068 0.000 1.514 122 D HN 0.112 nan 8.370 nan 0.000 0.585 123 I N 4.113 124.679 120.570 -0.007 0.000 2.264 123 I HA -0.071 4.098 4.170 -0.001 0.000 0.248 123 I C 2.004 178.131 176.117 0.017 0.000 1.111 123 I CA 2.180 63.476 61.300 -0.006 0.000 1.382 123 I CB -0.295 37.690 38.000 -0.025 0.000 1.060 123 I HN 0.547 nan 8.210 nan 0.000 0.418 124 A N 0.473 123.307 122.820 0.024 0.000 1.883 124 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 124 A C 2.525 180.138 177.584 0.049 0.000 1.186 124 A CA 2.062 54.115 52.037 0.026 0.000 0.624 124 A CB -1.373 17.645 19.000 0.029 0.000 0.822 124 A HN 0.537 nan 8.150 nan 0.000 0.444 125 A N -1.249 121.636 122.820 0.108 0.000 1.902 125 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 125 A C 2.134 179.821 177.584 0.171 0.000 1.181 125 A CA 1.686 53.846 52.037 0.206 0.000 0.623 125 A CB -0.456 18.720 19.000 0.293 0.000 0.818 125 A HN 0.521 nan 8.150 nan 0.000 0.443 126 Q N -0.443 119.435 119.800 0.130 0.000 2.050 126 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 126 Q C 2.227 178.264 176.000 0.060 0.000 0.980 126 Q CA 1.409 57.285 55.803 0.122 0.000 0.840 126 Q CB -0.468 28.328 28.738 0.097 0.000 0.898 126 Q HN 0.691 nan 8.270 nan 0.000 0.424 127 Q N 0.346 120.160 119.800 0.023 0.000 2.124 127 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 127 Q C 2.081 178.047 176.000 -0.056 0.000 0.977 127 Q CA 1.092 56.887 55.803 -0.013 0.000 0.850 127 Q CB -0.359 28.366 28.738 -0.021 0.000 0.901 127 Q HN 0.344 nan 8.270 nan 0.000 0.429 128 R N 0.361 120.809 120.500 -0.086 0.000 2.081 128 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 128 R C 2.184 178.336 176.300 -0.246 0.000 1.131 128 R CA 1.240 57.210 56.100 -0.216 0.000 0.960 128 R CB -0.175 29.916 30.300 -0.349 0.000 0.856 128 R HN 0.227 nan 8.270 nan 0.000 0.436 129 A N 0.348 123.108 122.820 -0.101 0.000 1.908 129 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 129 A C 2.458 180.007 177.584 -0.059 0.000 1.181 129 A CA 1.670 53.694 52.037 -0.021 0.000 0.627 129 A CB -0.955 18.123 19.000 0.130 0.000 0.818 129 A HN 0.594 nan 8.150 nan 0.000 0.445 130 C N -0.881 118.401 119.300 -0.030 0.000 2.429 130 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 130 C C 2.488 177.439 174.990 -0.065 0.000 1.262 130 C CA 1.269 60.275 59.018 -0.020 0.000 1.733 130 C CB -1.130 26.611 27.740 0.002 0.000 2.010 130 C HN 0.711 nan 8.230 nan 0.000 0.483 131 D N 0.513 120.846 120.400 -0.111 0.000 2.117 131 D HA -0.071 4.569 4.640 -0.001 0.000 0.198 131 D C 2.041 178.218 176.300 -0.206 0.000 0.982 131 D CA 1.060 54.979 54.000 -0.136 0.000 0.828 131 D CB -0.257 40.456 40.800 -0.146 0.000 0.967 131 D HN 0.413 nan 8.370 nan 0.000 0.464 132 L N 0.279 121.297 121.223 -0.341 0.000 2.093 132 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 132 L C 2.118 178.721 176.870 -0.445 0.000 1.085 132 L CA 0.819 55.281 54.840 -0.631 0.000 0.755 132 L CB -0.334 41.032 42.059 -1.155 0.000 0.904 132 L HN 0.066 nan 8.230 nan 0.000 0.435 133 N N -0.477 118.112 118.700 -0.185 0.000 2.457 133 N HA -0.158 4.581 4.740 -0.001 0.000 0.180 133 N C 1.747 177.294 175.510 0.063 0.000 1.050 133 N CA 0.414 53.494 53.050 0.050 0.000 0.906 133 N CB 0.142 38.700 38.487 0.118 0.000 0.968 133 N HN 0.297 nan 8.380 nan 0.000 0.445 134 Q N 1.993 121.794 119.800 0.001 0.000 2.062 134 Q HA -0.112 4.228 4.340 -0.001 0.000 0.209 134 Q C -0.992 175.034 176.000 0.042 0.000 0.996 134 Q CA 2.043 57.857 55.803 0.018 0.000 0.859 134 Q CB -1.134 27.596 28.738 -0.014 0.000 0.920 134 Q HN 0.261 nan 8.270 nan 0.000 0.415 135 P HA -0.087 nan 4.420 nan 0.000 0.223 135 P C 0.851 178.211 177.300 0.098 0.000 1.151 135 P CA 1.032 64.169 63.100 0.061 0.000 0.787 135 P CB -0.082 31.652 31.700 0.057 0.000 0.788 136 L N -1.874 119.433 121.223 0.139 0.000 2.109 136 L HA 0.069 4.408 4.340 -0.001 0.000 0.207 136 L C 1.710 178.676 176.870 0.161 0.000 1.086 136 L CA 0.866 55.819 54.840 0.188 0.000 0.760 136 L CB -1.543 40.681 42.059 0.276 0.000 0.910 136 L HN 0.118 nan 8.230 nan 0.000 0.437 137 G N -0.293 108.587 108.800 0.133 0.000 2.598 137 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.269 137 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.269 137 G C 0.596 175.559 174.900 0.105 0.000 1.289 137 G CA 0.020 45.180 45.100 0.101 0.000 0.926 137 G HN 0.837 nan 8.290 nan 0.000 0.567 138 G N -1.798 107.035 108.800 0.055 0.000 2.574 138 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.282 138 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.282 138 G C 1.226 176.139 174.900 0.022 0.000 1.257 138 G CA 1.077 46.182 45.100 0.009 0.000 0.956 138 G HN 1.623 nan 8.290 nan 0.000 0.560 139 L N -0.775 120.413 121.223 -0.058 0.000 2.141 139 L HA -0.016 4.324 4.340 -0.001 0.000 0.209 139 L C 2.817 179.782 176.870 0.157 0.000 1.094 139 L CA 1.481 56.325 54.840 0.005 0.000 0.763 139 L CB -0.427 41.583 42.059 -0.082 0.000 0.908 139 L HN 0.570 nan 8.230 nan 0.000 0.437 140 Y N -0.565 119.832 120.300 0.160 0.000 2.200 140 Y HA -0.248 4.301 4.550 -0.001 0.000 0.290 140 Y C 2.284 178.270 175.900 0.143 0.000 1.137 140 Y CA 0.894 59.084 58.100 0.151 0.000 1.163 140 Y CB -0.729 37.799 38.460 0.114 0.000 0.988 140 Y HN 0.059 nan 8.280 nan 0.000 0.518 141 L N -0.301 121.090 121.223 0.279 0.000 2.017 141 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 141 L C 2.445 179.410 176.870 0.159 0.000 1.073 141 L CA 2.233 57.183 54.840 0.183 0.000 0.745 141 L CB -1.150 40.990 42.059 0.136 0.000 0.894 141 L HN 0.335 nan 8.230 nan 0.000 0.432 142 H N -1.343 117.756 119.070 0.048 0.000 2.319 142 H HA -0.218 4.338 4.556 -0.001 0.000 0.297 142 H C 2.172 177.491 175.328 -0.015 0.000 1.097 142 H CA 2.515 58.542 56.048 -0.035 0.000 1.285 142 H CB -0.220 29.450 29.762 -0.154 0.000 1.368 142 H HN 0.515 nan 8.280 nan 0.000 0.495 143 H N -0.674 118.380 119.070 -0.027 0.000 2.428 143 H HA 0.087 4.643 4.556 -0.001 0.000 0.296 143 H C 2.323 177.710 175.328 0.098 0.000 1.062 143 H CA 1.024 57.066 56.048 -0.010 0.000 1.350 143 H CB -0.412 29.422 29.762 0.119 0.000 1.403 143 H HN 0.571 nan 8.280 nan 0.000 0.533 144 A N 1.252 124.171 122.820 0.165 0.000 1.902 144 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 144 A C 2.292 179.957 177.584 0.135 0.000 1.181 144 A CA 1.661 53.764 52.037 0.111 0.000 0.623 144 A CB -0.327 18.729 19.000 0.093 0.000 0.818 144 A HN 0.439 nan 8.150 nan 0.000 0.443 145 E N -0.610 119.639 120.200 0.081 0.000 2.106 145 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 145 E C 2.096 178.736 176.600 0.066 0.000 0.984 145 E CA 1.033 57.470 56.400 0.062 0.000 0.806 145 E CB -0.164 29.564 29.700 0.046 0.000 0.750 145 E HN 0.851 nan 8.360 nan 0.000 0.458 146 E N 0.796 121.004 120.200 0.013 0.000 2.038 146 E HA -0.273 4.076 4.350 -0.001 0.000 0.195 146 E C 1.758 178.476 176.600 0.197 0.000 1.000 146 E CA 1.433 57.858 56.400 0.041 0.000 0.803 146 E CB -0.127 29.517 29.700 -0.092 0.000 0.750 146 E HN 0.351 nan 8.360 nan 0.000 0.448 147 H N 0.216 119.403 119.070 0.195 0.000 2.353 147 H HA -0.035 4.520 4.556 -0.001 0.000 0.300 147 H C 2.251 177.744 175.328 0.274 0.000 1.090 147 H CA 1.874 58.149 56.048 0.379 0.000 1.327 147 H CB -0.178 29.827 29.762 0.405 0.000 1.383 147 H HN 0.125 nan 8.280 nan 0.000 0.508 148 R N 0.714 121.383 120.500 0.282 0.000 2.081 148 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 148 R C 1.102 177.437 176.300 0.059 0.000 1.131 148 R CA 1.816 57.998 56.100 0.138 0.000 0.960 148 R CB -0.045 30.312 30.300 0.095 0.000 0.856 148 R HN 0.302 nan 8.270 nan 0.000 0.436 149 D N 0.579 121.015 120.400 0.060 0.000 2.149 149 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 149 D C 1.921 178.195 176.300 -0.043 0.000 0.990 149 D CA 1.202 55.201 54.000 -0.001 0.000 0.839 149 D CB -0.125 40.678 40.800 0.005 0.000 0.948 149 D HN 0.350 nan 8.370 nan 0.000 0.460 150 I N 0.152 120.735 120.570 0.022 0.000 2.163 150 I HA -0.229 3.940 4.170 -0.001 0.000 0.240 150 I C 2.428 178.492 176.117 -0.087 0.000 1.081 150 I CA 0.595 61.904 61.300 0.014 0.000 1.353 150 I CB -0.308 37.811 38.000 0.199 0.000 1.054 150 I HN -0.114 nan 8.210 nan 0.000 0.407 151 V N 0.585 120.385 119.914 -0.191 0.000 2.233 151 V HA -0.330 3.790 4.120 -0.001 0.000 0.247 151 V C 2.489 178.500 176.094 -0.138 0.000 1.050 151 V CA 2.102 64.249 62.300 -0.256 0.000 1.010 151 V CB -0.747 30.899 31.823 -0.293 0.000 0.637 151 V HN 0.448 nan 8.190 nan 0.000 0.444 152 E N -0.224 119.913 120.200 -0.104 0.000 2.136 152 E HA -0.288 4.061 4.350 -0.001 0.000 0.202 152 E C 2.393 178.920 176.600 -0.122 0.000 1.019 152 E CA 1.947 58.293 56.400 -0.091 0.000 0.819 152 E CB 0.000 29.658 29.700 -0.071 0.000 0.739 152 E HN 0.583 nan 8.360 nan 0.000 0.458 153 R N -1.901 118.490 120.500 -0.181 0.000 2.195 153 R HA 0.103 4.443 4.340 -0.001 0.000 0.197 153 R C 1.865 177.907 176.300 -0.429 0.000 0.990 153 R CA 0.297 56.215 56.100 -0.304 0.000 1.048 153 R CB 0.148 30.225 30.300 -0.371 0.000 0.997 153 R HN 0.125 nan 8.270 nan 0.000 0.502 154 F N -0.154 119.713 119.950 -0.138 0.000 2.717 154 F HA 0.279 4.806 4.527 -0.001 0.000 0.295 154 F C 1.529 177.259 175.800 -0.118 0.000 1.117 154 F CA 0.425 58.348 58.000 -0.129 0.000 1.361 154 F CB 0.936 39.842 39.000 -0.157 0.000 1.112 154 F HN 0.212 nan 8.300 nan 0.000 0.594 155 G N 1.537 110.343 108.800 0.010 0.000 2.179 155 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 155 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 155 G C 0.229 175.076 174.900 -0.090 0.000 0.977 155 G CA 0.302 45.377 45.100 -0.042 0.000 0.641 155 G HN 0.512 nan 8.290 nan 0.000 0.533 156 R N -2.134 118.294 120.500 -0.120 0.000 2.741 156 R HA 0.550 4.889 4.340 -0.001 0.000 0.276 156 R C -1.402 174.751 176.300 -0.245 0.000 1.028 156 R CA -1.200 54.782 56.100 -0.198 0.000 0.865 156 R CB 0.124 30.368 30.300 -0.094 0.000 1.268 156 R HN 0.168 nan 8.270 nan 0.000 0.475 157 F N 1.521 121.436 119.950 -0.058 0.000 2.405 157 F HA 0.354 4.881 4.527 -0.001 0.000 0.358 157 F C -1.527 174.172 175.800 -0.168 0.000 1.151 157 F CA -2.271 55.680 58.000 -0.082 0.000 1.161 157 F CB 1.191 40.086 39.000 -0.176 0.000 1.245 157 F HN 0.376 nan 8.300 nan 0.000 0.545 158 P HA -0.236 nan 4.420 nan 0.000 0.217 158 P C 1.733 179.051 177.300 0.030 0.000 1.148 158 P CA 1.561 64.627 63.100 -0.057 0.000 0.828 158 P CB -0.249 31.297 31.700 -0.255 0.000 0.783 159 H N -0.349 118.801 119.070 0.134 0.000 2.518 159 H HA 0.004 4.560 4.556 -0.001 0.000 0.289 159 H C 1.248 176.638 175.328 0.104 0.000 1.051 159 H CA 0.907 57.025 56.048 0.117 0.000 1.280 159 H CB -0.388 29.453 29.762 0.131 0.000 1.380 159 H HN 0.165 nan 8.280 nan 0.000 0.566 160 R N 0.217 120.528 120.500 -0.315 0.000 2.297 160 R HA 0.039 4.379 4.340 -0.001 0.000 0.197 160 R C 1.439 177.710 176.300 -0.049 0.000 0.943 160 R CA 0.184 56.172 56.100 -0.188 0.000 1.038 160 R CB 0.119 30.197 30.300 -0.369 0.000 0.957 160 R HN 0.271 nan 8.270 nan 0.000 0.484 161 N N 1.084 119.763 118.700 -0.035 0.000 2.149 161 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 161 N C 1.819 177.335 175.510 0.010 0.000 1.019 161 N CA 1.679 54.718 53.050 -0.017 0.000 0.857 161 N CB -0.536 37.939 38.487 -0.020 0.000 0.997 161 N HN 0.332 nan 8.380 nan 0.000 0.426 162 G N 1.079 109.897 108.800 0.031 0.000 2.433 162 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.216 162 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.216 162 G C 1.653 176.581 174.900 0.046 0.000 1.186 162 G CA 0.419 45.543 45.100 0.039 0.000 0.779 162 G HN 0.277 nan 8.290 nan 0.000 0.543 163 I N 0.363 120.978 120.570 0.075 0.000 2.286 163 I HA -0.061 4.109 4.170 -0.001 0.000 0.248 163 I C 2.092 178.250 176.117 0.069 0.000 1.115 163 I CA 0.799 62.156 61.300 0.094 0.000 1.392 163 I CB -0.020 38.096 38.000 0.192 0.000 1.065 163 I HN 0.091 nan 8.210 nan 0.000 0.418 164 L N 0.988 122.240 121.223 0.049 0.000 2.611 164 L HA 0.094 4.434 4.340 -0.001 0.000 0.229 164 L C 0.199 177.073 176.870 0.006 0.000 1.137 164 L CA -0.313 54.540 54.840 0.021 0.000 0.901 164 L CB 0.216 42.270 42.059 -0.009 0.000 1.098 164 L HN 0.184 nan 8.230 nan 0.000 0.456 165 L N 0.581 121.810 121.223 0.009 0.000 3.678 165 L HA -0.245 4.094 4.340 -0.001 0.000 0.425 165 L C 0.415 177.284 176.870 -0.002 0.000 1.240 165 L CA 1.193 56.035 54.840 0.004 0.000 0.876 165 L CB -2.173 39.886 42.059 0.002 0.000 1.766 165 L HN 0.487 nan 8.230 nan 0.000 0.917 166 R N -0.071 120.426 120.500 -0.006 0.000 2.598 166 R HA 0.496 4.835 4.340 -0.001 0.000 0.279 166 R C 0.336 176.630 176.300 -0.010 0.000 0.984 166 R CA -1.011 55.082 56.100 -0.012 0.000 0.999 166 R CB 1.068 31.355 30.300 -0.021 0.000 1.114 166 R HN 0.080 nan 8.270 nan 0.000 0.493 167 E N 0.979 121.173 120.200 -0.010 0.000 2.324 167 E HA 0.073 4.422 4.350 -0.001 0.000 0.271 167 E C -0.597 175.994 176.600 -0.014 0.000 1.028 167 E CA 0.379 56.774 56.400 -0.008 0.000 0.890 167 E CB 0.771 30.468 29.700 -0.005 0.000 1.004 167 E HN 0.289 nan 8.360 nan 0.000 0.431 168 T N 2.663 117.209 114.554 -0.013 0.000 2.856 168 T HA 0.296 4.646 4.350 -0.001 0.000 0.292 168 T C 0.243 174.932 174.700 -0.017 0.000 0.980 168 T CA -0.706 61.380 62.100 -0.023 0.000 1.091 168 T CB 0.729 69.587 68.868 -0.017 0.000 0.936 168 T HN 0.608 nan 8.240 nan 0.000 0.503 169 T N 1.478 116.015 114.554 -0.028 0.000 2.902 169 T HA 0.347 4.697 4.350 -0.001 0.000 0.280 169 T C -1.866 172.839 174.700 0.010 0.000 0.992 169 T CA -2.057 60.042 62.100 -0.002 0.000 1.015 169 T CB 1.004 69.882 68.868 0.017 0.000 1.044 169 T HN 0.114 nan 8.240 nan 0.000 0.520 170 P HA -0.102 nan 4.420 nan 0.000 0.216 170 P C 1.283 178.621 177.300 0.063 0.000 1.153 170 P CA 1.175 64.300 63.100 0.041 0.000 0.858 170 P CB 0.111 31.838 31.700 0.045 0.000 0.789 171 E N -0.957 119.300 120.200 0.095 0.000 2.447 171 E HA -0.019 4.331 4.350 -0.001 0.000 0.195 171 E C 1.769 178.467 176.600 0.163 0.000 1.028 171 E CA 0.374 56.870 56.400 0.161 0.000 0.876 171 E CB -0.267 29.560 29.700 0.212 0.000 0.885 171 E HN 0.456 nan 8.360 nan 0.000 0.500 172 E N 1.193 121.379 120.200 -0.023 0.000 2.072 172 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 172 E C 2.161 178.740 176.600 -0.035 0.000 0.985 172 E CA 0.810 57.044 56.400 -0.275 0.000 0.801 172 E CB -0.055 29.441 29.700 -0.340 0.000 0.750 172 E HN 0.055 nan 8.360 nan 0.000 0.452 173 R N 0.871 121.372 120.500 0.002 0.000 2.091 173 R HA -0.190 4.149 4.340 -0.001 0.000 0.238 173 R C 2.255 178.584 176.300 0.049 0.000 1.136 173 R CA 1.498 57.613 56.100 0.024 0.000 0.959 173 R CB 0.069 30.382 30.300 0.021 0.000 0.856 173 R HN 0.086 nan 8.270 nan 0.000 0.437 174 Q N -0.491 119.357 119.800 0.081 0.000 2.119 174 Q HA -0.204 4.135 4.340 -0.001 0.000 0.201 174 Q C 1.886 177.960 176.000 0.123 0.000 0.972 174 Q CA 1.500 57.359 55.803 0.094 0.000 0.847 174 Q CB -0.533 28.271 28.738 0.110 0.000 0.903 174 Q HN 0.515 nan 8.270 nan 0.000 0.433 175 Y N 1.271 121.609 120.300 0.063 0.000 2.165 175 Y HA -0.141 4.408 4.550 -0.001 0.000 0.286 175 Y C 1.437 177.371 175.900 0.057 0.000 1.155 175 Y CA 1.084 59.244 58.100 0.100 0.000 1.164 175 Y CB -0.287 38.263 38.460 0.150 0.000 0.978 175 Y HN 0.003 nan 8.280 nan 0.000 0.513 176 L N 1.992 123.137 121.223 -0.129 0.000 2.873 176 L HA 0.031 4.371 4.340 -0.001 0.000 0.252 176 L C 0.557 177.337 176.870 -0.149 0.000 1.266 176 L CA 0.979 55.691 54.840 -0.215 0.000 1.111 176 L CB -0.547 41.496 42.059 -0.027 0.000 1.440 176 L HN 0.512 nan 8.230 nan 0.000 0.427 177 E N -2.004 118.104 120.200 -0.154 0.000 2.142 177 E HA -0.113 4.236 4.350 -0.001 0.000 0.181 177 E C 1.027 177.590 176.600 -0.063 0.000 0.916 177 E CA 0.262 56.611 56.400 -0.086 0.000 1.337 177 E CB -0.224 29.453 29.700 -0.039 0.000 2.627 177 E HN 0.529 nan 8.360 nan 0.000 0.826 178 E N 2.566 122.732 120.200 -0.057 0.000 2.047 178 E HA 0.044 4.394 4.350 -0.001 0.000 0.191 178 E C 1.005 177.593 176.600 -0.020 0.000 0.987 178 E CA 1.538 57.930 56.400 -0.013 0.000 0.799 178 E CB 0.099 29.818 29.700 0.032 0.000 0.752 178 E HN 0.130 nan 8.360 nan 0.000 0.449 179 G N 0.000 108.743 108.800 -0.094 0.000 5.446 179 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 179 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 179 G CA 0.000 44.997 45.100 -0.172 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925