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 2o3q_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.277 176.300 -0.038 0.000 0.893 45 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 45 R CB 0.000 30.071 30.300 -0.382 0.000 0.687 46 W N 2.181 123.476 121.300 -0.008 0.000 3.278 46 W HA 0.431 5.082 4.660 -0.015 0.000 0.308 46 W C -0.175 176.336 176.519 -0.013 0.000 1.253 46 W CA -0.562 56.778 57.345 -0.007 0.000 1.759 46 W CB 0.359 29.815 29.460 -0.007 0.000 1.093 46 W HN 0.029 nan 8.180 nan 0.000 0.648 47 R N 1.560 121.851 120.500 -0.349 0.000 2.664 47 R HA 0.387 4.719 4.340 -0.014 0.000 0.286 47 R C -0.355 175.837 176.300 -0.179 0.000 0.967 47 R CA -0.926 55.037 56.100 -0.228 0.000 0.933 47 R CB 1.717 31.785 30.300 -0.386 0.000 1.146 47 R HN -0.093 nan 8.270 nan 0.000 0.468 48 Q N -0.009 119.721 119.800 -0.117 0.000 2.359 48 Q HA 0.339 4.671 4.340 -0.014 0.000 0.275 48 Q C 0.340 176.210 176.000 -0.217 0.000 1.082 48 Q CA -0.380 55.349 55.803 -0.124 0.000 0.849 48 Q CB 2.135 30.851 28.738 -0.037 0.000 1.377 48 Q HN 0.610 nan 8.270 nan 0.000 0.452 49 T N -0.292 114.060 114.554 -0.337 0.000 2.978 49 T HA 0.087 4.429 4.350 -0.014 0.000 0.262 49 T C -0.154 174.071 174.700 -0.792 0.000 1.063 49 T CA 0.875 62.531 62.100 -0.740 0.000 1.140 49 T CB 0.093 68.393 68.868 -0.948 0.000 0.886 49 T HN 0.444 nan 8.240 nan 0.000 0.470 50 W N -0.464 120.822 121.300 -0.023 0.000 2.962 50 W HA 0.478 5.126 4.660 -0.020 0.000 0.341 50 W C 0.897 177.410 176.519 -0.011 0.000 1.155 50 W CA -0.977 56.355 57.345 -0.020 0.000 1.165 50 W CB 1.510 30.951 29.460 -0.032 0.000 1.435 50 W HN -0.304 nan 8.180 nan 0.000 0.546 51 S N 0.613 116.473 115.700 0.266 0.000 2.470 51 S HA 0.064 4.526 4.470 -0.014 0.000 0.225 51 S C 0.850 175.521 174.600 0.118 0.000 1.006 51 S CA 0.435 58.722 58.200 0.145 0.000 0.934 51 S CB -0.208 63.058 63.200 0.110 0.000 0.778 51 S HN 0.566 nan 8.310 nan 0.000 0.517 52 G N 2.191 111.065 108.800 0.122 0.000 2.537 52 G HA2 0.437 4.389 3.960 -0.014 0.000 0.273 52 G HA3 0.437 4.389 3.960 -0.014 0.000 0.273 52 G C -2.961 171.977 174.900 0.064 0.000 1.189 52 G CA -1.413 43.728 45.100 0.067 0.000 0.881 52 G HN 0.066 nan 8.290 nan 0.000 0.535 53 P HA 0.131 nan 4.420 nan 0.000 0.265 53 P C 0.756 178.065 177.300 0.016 0.000 1.187 53 P CA 0.333 63.453 63.100 0.034 0.000 0.766 53 P CB 0.743 32.456 31.700 0.021 0.000 0.820 54 G N 1.870 110.695 108.800 0.042 0.000 2.588 54 G HA2 0.221 4.173 3.960 -0.014 0.000 0.278 54 G HA3 0.221 4.173 3.960 -0.014 0.000 0.278 54 G C -0.423 174.465 174.900 -0.020 0.000 1.307 54 G CA -0.334 44.782 45.100 0.026 0.000 1.016 54 G HN 0.367 nan 8.290 nan 0.000 0.503 55 T N 1.011 115.509 114.554 -0.094 0.000 2.928 55 T HA 0.234 4.576 4.350 -0.014 0.000 0.305 55 T C 0.804 175.550 174.700 0.077 0.000 1.035 55 T CA 0.296 62.290 62.100 -0.176 0.000 1.145 55 T CB 0.278 68.883 68.868 -0.438 0.000 0.963 55 T HN 0.492 nan 8.240 nan 0.000 0.545 56 T N 4.615 119.228 114.554 0.098 0.000 2.905 56 T HA 0.001 4.343 4.350 -0.014 0.000 0.299 56 T C 0.693 175.616 174.700 0.372 0.000 1.024 56 T CA 0.029 62.269 62.100 0.233 0.000 1.151 56 T CB 0.196 69.223 68.868 0.265 0.000 0.987 56 T HN 0.466 nan 8.240 nan 0.000 0.535 57 K N 2.672 123.236 120.400 0.275 0.000 2.530 57 K HA -0.106 4.206 4.320 -0.014 0.000 0.280 57 K C 0.688 177.393 176.600 0.175 0.000 1.004 57 K CA 0.389 56.783 56.287 0.178 0.000 1.071 57 K CB 0.126 32.668 32.500 0.070 0.000 0.876 57 K HN 0.646 nan 8.250 nan 0.000 0.487 58 R N 2.107 122.673 120.500 0.110 0.000 3.953 58 R HA -0.269 4.063 4.340 -0.014 0.000 0.340 58 R C 0.941 177.295 176.300 0.091 0.000 1.195 58 R CA 0.781 56.919 56.100 0.063 0.000 0.929 58 R CB -2.175 28.116 30.300 -0.015 0.000 1.402 58 R HN 0.752 nan 8.270 nan 0.000 0.540 59 F N 1.568 121.581 119.950 0.104 0.000 2.053 59 F HA -0.265 4.255 4.527 -0.012 0.000 0.295 59 F C -0.682 174.958 175.800 -0.267 0.000 1.102 59 F CA 2.548 60.551 58.000 0.005 0.000 1.225 59 F CB -1.045 38.025 39.000 0.117 0.000 0.961 59 F HN 0.034 nan 8.300 nan 0.000 0.495 60 P HA -0.201 nan 4.420 nan 0.000 0.212 60 P C 1.426 178.096 177.300 -1.051 0.000 1.178 60 P CA 2.596 64.905 63.100 -1.318 0.000 0.915 60 P CB -0.096 31.193 31.700 -0.685 0.000 0.788 61 E N -0.968 118.905 120.200 -0.546 0.000 2.065 61 E HA -0.189 4.153 4.350 -0.014 0.000 0.201 61 E C 2.023 178.416 176.600 -0.344 0.000 1.016 61 E CA 2.173 58.350 56.400 -0.371 0.000 0.818 61 E CB -1.309 28.267 29.700 -0.207 0.000 0.749 61 E HN 0.247 nan 8.360 nan 0.000 0.453 62 T N 0.352 114.717 114.554 -0.315 0.000 2.652 62 T HA -0.164 4.178 4.350 -0.014 0.000 0.267 62 T C 2.052 176.567 174.700 -0.309 0.000 1.039 62 T CA 1.437 63.394 62.100 -0.238 0.000 1.153 62 T CB -0.474 68.306 68.868 -0.146 0.000 0.863 62 T HN -0.031 nan 8.240 nan 0.000 0.428 63 V N 1.362 120.939 119.914 -0.562 0.000 2.324 63 V HA -0.150 3.962 4.120 -0.014 0.000 0.250 63 V C 2.425 178.364 176.094 -0.258 0.000 1.060 63 V CA 1.454 63.465 62.300 -0.482 0.000 1.042 63 V CB -0.674 30.678 31.823 -0.785 0.000 0.650 63 V HN 0.302 nan 8.190 nan 0.000 0.450 64 L N 0.514 121.522 121.223 -0.358 0.000 2.046 64 L HA -0.068 4.263 4.340 -0.014 0.000 0.208 64 L C 2.471 179.286 176.870 -0.092 0.000 1.077 64 L CA 2.266 56.989 54.840 -0.196 0.000 0.747 64 L CB -0.858 41.037 42.059 -0.272 0.000 0.896 64 L HN 0.239 nan 8.230 nan 0.000 0.432 65 A N -0.729 122.029 122.820 -0.105 0.000 1.972 65 A HA -0.217 4.095 4.320 -0.014 0.000 0.219 65 A C 2.419 180.033 177.584 0.050 0.000 1.169 65 A CA 1.776 53.794 52.037 -0.033 0.000 0.635 65 A CB -0.509 18.464 19.000 -0.045 0.000 0.810 65 A HN 0.485 nan 8.150 nan 0.000 0.446 66 R N -1.592 118.952 120.500 0.074 0.000 2.119 66 R HA -0.059 4.273 4.340 -0.014 0.000 0.222 66 R C 2.319 178.792 176.300 0.288 0.000 1.088 66 R CA 1.117 57.373 56.100 0.258 0.000 0.984 66 R CB -0.666 29.753 30.300 0.198 0.000 0.884 66 R HN 0.670 nan 8.270 nan 0.000 0.447 67 c N 0.203 118.889 118.600 0.143 0.000 2.453 67 c HA -0.029 4.533 4.570 -0.014 0.000 0.277 67 c C 2.535 176.692 174.090 0.113 0.000 1.262 67 c CA 0.550 56.950 56.329 0.119 0.000 1.718 67 c CB -0.675 41.879 42.510 0.074 0.000 2.031 67 c HN 0.263 nan 8.230 nan 0.000 0.480 68 V N 1.247 121.207 119.914 0.077 0.000 2.332 68 V HA -0.219 3.893 4.120 -0.014 0.000 0.248 68 V C 2.694 178.830 176.094 0.069 0.000 1.055 68 V CA 2.375 64.709 62.300 0.057 0.000 1.038 68 V CB -0.834 31.005 31.823 0.027 0.000 0.651 68 V HN 0.592 nan 8.190 nan 0.000 0.450 69 K N -1.055 119.406 120.400 0.101 0.000 2.057 69 K HA -0.216 4.096 4.320 -0.014 0.000 0.206 69 K C 2.225 178.855 176.600 0.049 0.000 1.050 69 K CA 1.723 58.068 56.287 0.097 0.000 0.935 69 K CB -0.277 32.320 32.500 0.163 0.000 0.715 69 K HN 0.545 nan 8.250 nan 0.000 0.439 70 Y N 1.549 121.793 120.300 -0.092 0.000 2.165 70 Y HA -0.259 4.284 4.550 -0.013 0.000 0.286 70 Y C 2.322 178.194 175.900 -0.047 0.000 1.155 70 Y CA 2.412 60.367 58.100 -0.243 0.000 1.164 70 Y CB -0.273 37.937 38.460 -0.417 0.000 0.978 70 Y HN 0.229 nan 8.280 nan 0.000 0.513 71 T N -3.016 111.623 114.554 0.142 0.000 3.085 71 T HA -0.061 4.281 4.350 -0.014 0.000 0.263 71 T C 1.473 176.183 174.700 0.017 0.000 1.127 71 T CA 1.191 63.347 62.100 0.094 0.000 1.103 71 T CB -0.174 68.737 68.868 0.072 0.000 0.921 71 T HN 0.415 nan 8.240 nan 0.000 0.510 72 E N 0.676 120.871 120.200 -0.009 0.000 2.076 72 E HA 0.148 4.490 4.350 -0.014 0.000 0.190 72 E C 1.911 178.461 176.600 -0.083 0.000 0.979 72 E CA 0.733 57.115 56.400 -0.030 0.000 0.807 72 E CB -0.093 29.598 29.700 -0.016 0.000 0.761 72 E HN 0.543 nan 8.360 nan 0.000 0.454 73 I N -0.324 120.158 120.570 -0.147 0.000 2.480 73 I HA -0.112 4.050 4.170 -0.014 0.000 0.251 73 I C 0.340 176.183 176.117 -0.456 0.000 1.124 73 I CA 0.670 61.798 61.300 -0.286 0.000 1.444 73 I CB 0.075 37.863 38.000 -0.355 0.000 1.098 73 I HN 0.041 nan 8.210 nan 0.000 0.428 74 H N 0.771 119.656 119.070 -0.309 0.000 2.556 74 H HA 0.207 4.755 4.556 -0.013 0.000 0.240 74 H C -1.909 173.383 175.328 -0.060 0.000 1.543 74 H CA -1.749 54.173 56.048 -0.210 0.000 1.287 74 H CB 0.234 29.787 29.762 -0.349 0.000 1.529 74 H HN -0.040 nan 8.280 nan 0.000 0.553 75 P HA -0.225 nan 4.420 nan 0.000 0.220 75 P C 1.521 178.881 177.300 0.100 0.000 1.144 75 P CA 1.037 64.164 63.100 0.045 0.000 0.800 75 P CB 0.402 32.111 31.700 0.015 0.000 0.772 76 E N -1.126 119.157 120.200 0.138 0.000 2.478 76 E HA -0.103 4.239 4.350 -0.014 0.000 0.198 76 E C 0.997 177.750 176.600 0.255 0.000 1.046 76 E CA 0.946 57.454 56.400 0.181 0.000 0.870 76 E CB -0.542 29.264 29.700 0.176 0.000 0.818 76 E HN 0.226 nan 8.360 nan 0.000 0.527 77 M N 0.589 120.305 119.600 0.193 0.000 2.560 77 M HA 0.242 4.714 4.480 -0.014 0.000 0.297 77 M C 1.148 177.365 176.300 -0.138 0.000 1.201 77 M CA -0.088 55.246 55.300 0.056 0.000 0.973 77 M CB -0.028 32.670 32.600 0.163 0.000 1.401 77 M HN 0.010 nan 8.290 nan 0.000 0.497 78 R N 0.038 120.555 120.500 0.027 0.000 2.285 78 R HA -0.076 4.256 4.340 -0.014 0.000 0.213 78 R C 1.735 178.029 176.300 -0.010 0.000 1.068 78 R CA 0.834 56.941 56.100 0.012 0.000 1.004 78 R CB -0.112 30.224 30.300 0.060 0.000 0.873 78 R HN 0.530 nan 8.270 nan 0.000 0.467 79 H N -1.770 117.330 119.070 0.051 0.000 2.547 79 H HA 0.105 4.653 4.556 -0.014 0.000 0.266 79 H C 0.154 175.506 175.328 0.040 0.000 0.988 79 H CA -0.013 56.059 56.048 0.040 0.000 1.147 79 H CB -0.268 29.515 29.762 0.035 0.000 1.365 79 H HN -0.111 nan 8.280 nan 0.000 0.589 80 V N 2.555 122.277 119.914 -0.319 0.000 2.583 80 V HA -0.011 4.101 4.120 -0.014 0.000 0.287 80 V C 0.321 176.389 176.094 -0.043 0.000 1.051 80 V CA -0.342 61.856 62.300 -0.171 0.000 1.010 80 V CB 1.608 33.306 31.823 -0.208 0.000 0.988 80 V HN 0.290 nan 8.190 nan 0.000 0.478 81 D N 3.483 123.885 120.400 0.003 0.000 2.428 81 D HA 0.161 4.793 4.640 -0.014 0.000 0.221 81 D C 0.963 177.283 176.300 0.033 0.000 1.123 81 D CA -0.272 53.742 54.000 0.023 0.000 0.869 81 D CB 1.215 42.036 40.800 0.034 0.000 1.032 81 D HN 0.593 nan 8.370 nan 0.000 0.506 82 c N 2.912 121.533 118.600 0.035 0.000 2.396 82 c HA -0.192 4.370 4.570 -0.014 0.000 0.277 82 c C 2.422 176.569 174.090 0.095 0.000 1.231 82 c CA 0.821 57.183 56.329 0.056 0.000 1.775 82 c CB -0.653 41.882 42.510 0.042 0.000 2.036 82 c HN 0.695 nan 8.230 nan 0.000 0.484 83 Q N 0.789 120.641 119.800 0.087 0.000 2.123 83 Q HA -0.097 4.235 4.340 -0.014 0.000 0.199 83 Q C 2.276 178.351 176.000 0.124 0.000 0.966 83 Q CA 1.883 57.763 55.803 0.128 0.000 0.845 83 Q CB -0.307 28.487 28.738 0.093 0.000 0.907 83 Q HN 0.589 nan 8.270 nan 0.000 0.439 84 S N -0.931 114.813 115.700 0.074 0.000 2.383 84 S HA -0.128 4.333 4.470 -0.014 0.000 0.229 84 S C 1.811 176.441 174.600 0.049 0.000 1.030 84 S CA 1.206 59.434 58.200 0.046 0.000 1.002 84 S CB -0.312 62.909 63.200 0.034 0.000 0.829 84 S HN 0.269 nan 8.310 nan 0.000 0.467 85 V N 1.211 121.174 119.914 0.081 0.000 2.261 85 V HA -0.180 3.932 4.120 -0.014 0.000 0.246 85 V C 1.939 178.130 176.094 0.162 0.000 1.047 85 V CA 1.707 64.068 62.300 0.101 0.000 1.015 85 V CB -0.672 31.208 31.823 0.095 0.000 0.642 85 V HN 0.753 nan 8.190 nan 0.000 0.446 86 W N 1.171 122.488 121.300 0.028 0.000 2.363 86 W HA -0.189 4.463 4.660 -0.014 0.000 0.296 86 W C 2.039 178.569 176.519 0.017 0.000 1.212 86 W CA 1.878 59.224 57.345 0.002 0.000 1.260 86 W CB -0.230 29.180 29.460 -0.083 0.000 1.131 86 W HN 0.363 nan 8.180 nan 0.000 0.530 87 D N 0.825 121.098 120.400 -0.210 0.000 2.097 87 D HA -0.161 4.471 4.640 -0.014 0.000 0.195 87 D C 2.412 178.543 176.300 -0.283 0.000 0.989 87 D CA 2.048 55.860 54.000 -0.313 0.000 0.827 87 D CB -0.867 39.863 40.800 -0.116 0.000 0.966 87 D HN 0.191 nan 8.370 nan 0.000 0.456 88 A N 0.568 123.305 122.820 -0.138 0.000 1.940 88 A HA -0.209 4.103 4.320 -0.014 0.000 0.219 88 A C 2.063 179.611 177.584 -0.061 0.000 1.176 88 A CA 1.047 53.029 52.037 -0.091 0.000 0.631 88 A CB -0.824 18.157 19.000 -0.031 0.000 0.814 88 A HN 0.179 nan 8.150 nan 0.000 0.446 89 F N 0.405 120.206 119.950 -0.248 0.000 2.098 89 F HA -0.029 4.489 4.527 -0.014 0.000 0.294 89 F C 2.173 177.758 175.800 -0.359 0.000 1.107 89 F CA 1.725 59.626 58.000 -0.164 0.000 1.234 89 F CB -0.475 38.414 39.000 -0.185 0.000 1.002 89 F HN 0.209 nan 8.300 nan 0.000 0.472 90 K N -0.068 119.950 120.400 -0.636 0.000 2.063 90 K HA -0.139 4.173 4.320 -0.014 0.000 0.208 90 K C 2.305 178.458 176.600 -0.745 0.000 1.048 90 K CA 1.390 57.055 56.287 -1.036 0.000 0.928 90 K CB -0.913 30.819 32.500 -1.282 0.000 0.713 90 K HN 0.389 nan 8.250 nan 0.000 0.442 91 G N 0.380 108.904 108.800 -0.460 0.000 2.517 91 G HA2 -0.307 3.645 3.960 -0.014 0.000 0.222 91 G HA3 -0.307 3.645 3.960 -0.014 0.000 0.222 91 G C 1.445 176.196 174.900 -0.248 0.000 1.109 91 G CA 1.141 46.060 45.100 -0.302 0.000 0.746 91 G HN 0.462 nan 8.290 nan 0.000 0.576 92 A N 0.169 122.860 122.820 -0.214 0.000 2.016 92 A HA 0.316 4.628 4.320 -0.014 0.000 0.217 92 A C 1.950 179.473 177.584 -0.101 0.000 1.162 92 A CA 1.508 53.387 52.037 -0.263 0.000 0.662 92 A CB -0.232 18.394 19.000 -0.622 0.000 0.812 92 A HN 0.819 nan 8.150 nan 0.000 0.450 93 F N -2.927 116.969 119.950 -0.090 0.000 2.819 93 F HA 0.487 5.006 4.527 -0.014 0.000 0.325 93 F C 0.149 175.959 175.800 0.017 0.000 1.041 93 F CA -1.134 56.873 58.000 0.012 0.000 1.184 93 F CB 0.141 39.251 39.000 0.184 0.000 1.019 93 F HN -0.197 nan 8.300 nan 0.000 0.590 94 I N 2.334 122.597 120.570 -0.513 0.000 2.710 94 I HA -0.006 4.155 4.170 -0.014 0.000 0.286 94 I C 1.459 177.500 176.117 -0.126 0.000 1.181 94 I CA 0.679 61.783 61.300 -0.327 0.000 1.430 94 I CB 0.371 38.111 38.000 -0.434 0.000 1.367 94 I HN 0.577 nan 8.210 nan 0.000 0.577 95 S N 2.417 118.085 115.700 -0.054 0.000 2.929 95 S HA -0.187 4.275 4.470 -0.014 0.000 0.271 95 S C 0.490 175.076 174.600 -0.024 0.000 1.295 95 S CA 1.147 59.302 58.200 -0.075 0.000 1.277 95 S CB -0.734 62.396 63.200 -0.116 0.000 1.557 95 S HN 0.687 nan 8.310 nan 0.000 0.666 96 K N 1.283 121.733 120.400 0.083 0.000 2.118 96 K HA 0.284 4.596 4.320 -0.014 0.000 0.267 96 K C 0.140 176.928 176.600 0.312 0.000 0.991 96 K CA -0.734 55.676 56.287 0.204 0.000 0.916 96 K CB 0.487 33.081 32.500 0.157 0.000 1.041 96 K HN 0.266 nan 8.250 nan 0.000 0.455 97 H N 4.947 124.251 119.070 0.390 0.000 3.004 97 H HA -0.008 4.541 4.556 -0.011 0.000 0.316 97 H C -1.714 173.698 175.328 0.141 0.000 1.014 97 H CA -0.982 55.242 56.048 0.293 0.000 1.454 97 H CB 1.019 30.860 29.762 0.132 0.000 1.472 97 H HN 0.387 nan 8.280 nan 0.000 0.571 98 P HA 0.005 nan 4.420 nan 0.000 0.245 98 P C 0.641 177.869 177.300 -0.119 0.000 1.212 98 P CA 0.227 63.277 63.100 -0.082 0.000 0.774 98 P CB -0.169 31.363 31.700 -0.281 0.000 0.999 99 c N -0.489 118.203 118.600 0.153 0.000 2.697 99 c HA 0.208 4.770 4.570 -0.014 0.000 0.267 99 c C 1.209 175.337 174.090 0.063 0.000 1.278 99 c CA 0.184 56.557 56.329 0.073 0.000 1.708 99 c CB -1.077 41.484 42.510 0.085 0.000 1.860 99 c HN 0.223 nan 8.230 nan 0.000 0.589 100 D N 0.767 121.237 120.400 0.116 0.000 2.538 100 D HA 0.211 4.843 4.640 -0.014 0.000 0.231 100 D C 0.348 176.700 176.300 0.086 0.000 1.229 100 D CA 0.048 54.090 54.000 0.070 0.000 0.828 100 D CB 0.190 41.031 40.800 0.067 0.000 1.035 100 D HN 0.268 nan 8.370 nan 0.000 0.495 101 I N 1.829 122.455 120.570 0.094 0.000 2.696 101 I HA 0.100 4.262 4.170 -0.014 0.000 0.284 101 I C 1.274 177.456 176.117 0.108 0.000 1.129 101 I CA 0.230 61.593 61.300 0.106 0.000 1.410 101 I CB 0.420 38.509 38.000 0.147 0.000 1.399 101 I HN -0.077 nan 8.210 nan 0.000 0.579 102 T N 1.111 115.727 114.554 0.103 0.000 2.906 102 T HA 0.375 4.717 4.350 -0.014 0.000 0.295 102 T C 0.750 175.538 174.700 0.147 0.000 1.075 102 T CA -0.789 61.371 62.100 0.100 0.000 1.005 102 T CB 2.262 71.166 68.868 0.061 0.000 1.136 102 T HN 0.547 nan 8.240 nan 0.000 0.498 103 E N 0.864 121.145 120.200 0.135 0.000 2.160 103 E HA -0.191 4.151 4.350 -0.014 0.000 0.195 103 E C 1.578 178.250 176.600 0.119 0.000 0.991 103 E CA 1.617 58.105 56.400 0.146 0.000 0.810 103 E CB -0.027 29.720 29.700 0.077 0.000 0.742 103 E HN 0.846 nan 8.360 nan 0.000 0.466 104 E N 1.156 121.398 120.200 0.069 0.000 2.204 104 E HA -0.142 4.200 4.350 -0.014 0.000 0.194 104 E C 1.563 178.174 176.600 0.019 0.000 0.989 104 E CA 0.748 57.171 56.400 0.039 0.000 0.824 104 E CB -0.033 29.680 29.700 0.023 0.000 0.756 104 E HN 0.164 nan 8.360 nan 0.000 0.477 105 D N 0.464 120.863 120.400 -0.002 0.000 2.182 105 D HA -0.160 4.472 4.640 -0.014 0.000 0.201 105 D C 1.148 177.338 176.300 -0.183 0.000 0.986 105 D CA 1.183 55.116 54.000 -0.112 0.000 0.847 105 D CB -0.102 40.595 40.800 -0.172 0.000 0.942 105 D HN 0.351 nan 8.370 nan 0.000 0.467 106 Y N 0.393 120.714 120.300 0.034 0.000 2.466 106 Y HA 0.036 4.577 4.550 -0.015 0.000 0.272 106 Y C 2.265 178.146 175.900 -0.032 0.000 1.169 106 Y CA -0.140 57.964 58.100 0.007 0.000 1.285 106 Y CB 0.422 38.881 38.460 -0.002 0.000 1.078 106 Y HN -0.193 nan 8.280 nan 0.000 0.523 107 Q N 0.517 120.367 119.800 0.084 0.000 2.050 107 Q HA -0.123 4.208 4.340 -0.014 0.000 0.202 107 Q C -0.601 175.413 176.000 0.023 0.000 0.980 107 Q CA 1.527 57.355 55.803 0.042 0.000 0.840 107 Q CB -1.620 27.132 28.738 0.023 0.000 0.898 107 Q HN 0.358 nan 8.270 nan 0.000 0.424 108 P HA -0.167 nan 4.420 nan 0.000 0.216 108 P C 1.534 178.838 177.300 0.007 0.000 1.153 108 P CA 0.900 63.999 63.100 -0.001 0.000 0.858 108 P CB -0.130 31.557 31.700 -0.021 0.000 0.789 109 L N -1.606 119.630 121.223 0.022 0.000 2.017 109 L HA -0.147 4.185 4.340 -0.014 0.000 0.208 109 L C 2.146 179.011 176.870 -0.009 0.000 1.073 109 L CA 2.079 56.925 54.840 0.011 0.000 0.745 109 L CB -1.290 40.781 42.059 0.020 0.000 0.894 109 L HN -0.131 nan 8.230 nan 0.000 0.432 110 M N -0.391 119.205 119.600 -0.007 0.000 2.089 110 M HA -0.273 4.199 4.480 -0.014 0.000 0.257 110 M C 2.222 178.514 176.300 -0.015 0.000 1.071 110 M CA 1.738 57.017 55.300 -0.034 0.000 1.096 110 M CB -1.331 31.249 32.600 -0.033 0.000 1.330 110 M HN 0.301 nan 8.290 nan 0.000 0.403 111 K N 0.248 120.648 120.400 -0.000 0.000 1.978 111 K HA -0.135 4.177 4.320 -0.014 0.000 0.214 111 K C 2.135 178.747 176.600 0.018 0.000 1.049 111 K CA 1.315 57.607 56.287 0.008 0.000 0.939 111 K CB -0.502 32.002 32.500 0.008 0.000 0.721 111 K HN 0.305 nan 8.250 nan 0.000 0.441 112 L N 0.018 121.252 121.223 0.017 0.000 2.043 112 L HA -0.182 4.149 4.340 -0.014 0.000 0.212 112 L C 2.361 179.245 176.870 0.023 0.000 1.075 112 L CA 1.564 56.420 54.840 0.027 0.000 0.752 112 L CB -0.767 41.303 42.059 0.018 0.000 0.891 112 L HN 0.417 nan 8.230 nan 0.000 0.432 113 G N -1.342 107.457 108.800 -0.002 0.000 2.848 113 G HA2 -0.066 3.886 3.960 -0.014 0.000 0.208 113 G HA3 -0.066 3.886 3.960 -0.014 0.000 0.208 113 G C 0.619 175.516 174.900 -0.005 0.000 1.152 113 G CA -0.103 44.983 45.100 -0.025 0.000 0.789 113 G HN 0.205 nan 8.290 nan 0.000 0.531 114 T N 0.775 115.344 114.554 0.025 0.000 2.849 114 T HA 0.223 4.565 4.350 -0.014 0.000 0.289 114 T C -0.040 174.700 174.700 0.067 0.000 1.010 114 T CA 0.802 62.924 62.100 0.036 0.000 1.161 114 T CB 0.661 69.552 68.868 0.039 0.000 0.989 114 T HN 0.509 nan 8.240 nan 0.000 0.523 115 Q N 2.048 121.875 119.800 0.046 0.000 2.377 115 Q HA 0.442 4.774 4.340 -0.014 0.000 0.279 115 Q C -1.564 174.450 176.000 0.022 0.000 1.049 115 Q CA -0.734 55.102 55.803 0.055 0.000 0.825 115 Q CB 1.877 30.640 28.738 0.042 0.000 1.401 115 Q HN 0.517 nan 8.270 nan 0.000 0.404 116 T N 2.769 117.324 114.554 0.001 0.000 2.912 116 T HA 0.378 4.720 4.350 -0.014 0.000 0.326 116 T C -0.429 174.208 174.700 -0.105 0.000 1.080 116 T CA -0.437 61.640 62.100 -0.038 0.000 1.000 116 T CB 0.585 69.438 68.868 -0.024 0.000 1.008 116 T HN 0.483 nan 8.240 nan 0.000 0.473 117 V N 2.594 122.383 119.914 -0.209 0.000 2.732 117 V HA 0.614 4.726 4.120 -0.014 0.000 0.297 117 V C -2.557 173.379 176.094 -0.264 0.000 1.060 117 V CA -2.501 59.512 62.300 -0.479 0.000 1.038 117 V CB 0.228 31.399 31.823 -1.086 0.000 1.003 117 V HN 0.451 nan 8.190 nan 0.000 0.481 118 P HA 0.141 nan 4.420 nan 0.000 0.262 118 P C 0.857 178.134 177.300 -0.038 0.000 1.199 118 P CA 0.059 63.133 63.100 -0.042 0.000 0.763 118 P CB 0.081 31.811 31.700 0.052 0.000 0.790 119 c N 1.006 119.576 118.600 -0.050 0.000 2.491 119 c HA -0.000 4.562 4.570 -0.014 0.000 0.277 119 c C 1.383 175.445 174.090 -0.047 0.000 1.455 119 c CA -0.066 56.217 56.329 -0.077 0.000 1.758 119 c CB -1.606 40.853 42.510 -0.086 0.000 1.745 119 c HN 0.547 nan 8.230 nan 0.000 0.558 120 N N 0.374 119.078 118.700 0.006 0.000 2.276 120 N HA 0.061 4.793 4.740 -0.014 0.000 0.212 120 N C 0.359 175.932 175.510 0.104 0.000 1.127 120 N CA 0.097 53.164 53.050 0.029 0.000 0.834 120 N CB -0.316 38.194 38.487 0.038 0.000 1.014 120 N HN 0.572 nan 8.380 nan 0.000 0.491 121 K N 0.466 120.952 120.400 0.142 0.000 2.826 121 K HA 0.414 4.726 4.320 -0.014 0.000 0.206 121 K C -0.668 176.139 176.600 0.345 0.000 1.116 121 K CA -0.165 56.288 56.287 0.277 0.000 1.045 121 K CB 0.758 33.468 32.500 0.349 0.000 0.758 121 K HN 0.110 nan 8.250 nan 0.000 0.465 122 I N 1.896 122.587 120.570 0.201 0.000 2.336 122 I HA 0.231 4.393 4.170 -0.014 0.000 0.292 122 I C -0.988 175.240 176.117 0.185 0.000 0.991 122 I CA -1.117 60.283 61.300 0.167 0.000 1.227 122 I CB 1.232 39.134 38.000 -0.162 0.000 1.366 122 I HN -0.045 nan 8.210 nan 0.000 0.466 123 L N 8.379 129.796 121.223 0.324 0.000 2.294 123 L HA 0.523 4.855 4.340 -0.014 0.000 0.283 123 L C -0.723 176.353 176.870 0.342 0.000 1.015 123 L CA -0.114 54.875 54.840 0.250 0.000 0.831 123 L CB 0.951 43.160 42.059 0.250 0.000 1.217 123 L HN 0.427 nan 8.230 nan 0.000 0.420 124 L N 5.061 126.383 121.223 0.166 0.000 2.399 124 L HA 0.596 4.928 4.340 -0.014 0.000 0.265 124 L C -0.706 176.186 176.870 0.037 0.000 1.089 124 L CA -0.563 54.334 54.840 0.095 0.000 0.802 124 L CB 1.160 43.213 42.059 -0.010 0.000 1.180 124 L HN 0.684 nan 8.230 nan 0.000 0.454 125 W N 0.684 121.896 121.300 -0.147 0.000 3.296 125 W HA 0.570 5.222 4.660 -0.013 0.000 0.314 125 W C -1.511 174.882 176.519 -0.211 0.000 1.238 125 W CA -0.985 56.233 57.345 -0.211 0.000 1.193 125 W CB 1.342 30.715 29.460 -0.145 0.000 1.383 125 W HN 0.468 nan 8.180 nan 0.000 0.545 126 S N 2.870 118.596 115.700 0.043 0.000 2.659 126 S HA 0.451 4.913 4.470 -0.014 0.000 0.312 126 S C 0.716 175.442 174.600 0.209 0.000 1.114 126 S CA -0.276 57.937 58.200 0.022 0.000 1.063 126 S CB 0.856 64.040 63.200 -0.027 0.000 0.996 126 S HN 0.643 nan 8.310 nan 0.000 0.478 127 R N 1.093 121.772 120.500 0.298 0.000 4.010 127 R HA -0.210 4.122 4.340 -0.014 0.000 0.409 127 R C 0.146 176.541 176.300 0.157 0.000 1.120 127 R CA 1.522 57.758 56.100 0.227 0.000 1.244 127 R CB -1.908 28.443 30.300 0.086 0.000 1.799 127 R HN 0.700 nan 8.270 nan 0.000 0.559 128 I N 1.457 122.126 120.570 0.166 0.000 3.261 128 I HA 0.099 4.261 4.170 -0.014 0.000 0.341 128 I C 1.561 177.433 176.117 -0.409 0.000 1.355 128 I CA -0.039 61.228 61.300 -0.056 0.000 1.070 128 I CB 0.115 38.111 38.000 -0.006 0.000 1.742 128 I HN 0.041 nan 8.210 nan 0.000 0.498 129 K N 0.839 120.845 120.400 -0.656 0.000 2.020 129 K HA -0.213 4.099 4.320 -0.014 0.000 0.212 129 K C 1.191 177.267 176.600 -0.873 0.000 1.050 129 K CA 2.289 57.779 56.287 -1.328 0.000 0.929 129 K CB 0.112 32.124 32.500 -0.813 0.000 0.714 129 K HN 0.448 nan 8.250 nan 0.000 0.443 130 D N 0.851 121.007 120.400 -0.407 0.000 2.092 130 D HA -0.199 4.433 4.640 -0.014 0.000 0.193 130 D C 1.877 178.092 176.300 -0.142 0.000 0.994 130 D CA 0.921 54.803 54.000 -0.197 0.000 0.828 130 D CB -0.233 40.512 40.800 -0.092 0.000 0.963 130 D HN 0.192 nan 8.370 nan 0.000 0.450 131 L N 0.345 121.493 121.223 -0.125 0.000 2.046 131 L HA -0.185 4.147 4.340 -0.014 0.000 0.208 131 L C 2.216 179.110 176.870 0.041 0.000 1.077 131 L CA 1.389 56.232 54.840 0.006 0.000 0.747 131 L CB -0.293 41.795 42.059 0.049 0.000 0.896 131 L HN 0.003 nan 8.230 nan 0.000 0.432 132 A N -0.914 121.807 122.820 -0.165 0.000 1.908 132 A HA -0.283 4.029 4.320 -0.014 0.000 0.218 132 A C 1.888 179.524 177.584 0.087 0.000 1.181 132 A CA 1.877 53.848 52.037 -0.111 0.000 0.627 132 A CB -0.996 17.728 19.000 -0.460 0.000 0.818 132 A HN 0.644 nan 8.150 nan 0.000 0.445 133 H N -1.096 117.936 119.070 -0.065 0.000 2.395 133 H HA -0.079 4.469 4.556 -0.014 0.000 0.299 133 H C 2.394 177.750 175.328 0.046 0.000 1.070 133 H CA 1.099 57.147 56.048 0.000 0.000 1.356 133 H CB 0.008 29.727 29.762 -0.073 0.000 1.401 133 H HN 0.607 nan 8.280 nan 0.000 0.524 134 Q N 0.174 120.076 119.800 0.171 0.000 2.112 134 Q HA -0.202 4.130 4.340 -0.014 0.000 0.206 134 Q C 1.937 178.005 176.000 0.113 0.000 0.987 134 Q CA 1.786 57.656 55.803 0.111 0.000 0.858 134 Q CB -0.172 28.622 28.738 0.093 0.000 0.905 134 Q HN 0.439 nan 8.270 nan 0.000 0.420 135 F N 1.347 121.339 119.950 0.071 0.000 2.060 135 F HA -0.198 4.321 4.527 -0.013 0.000 0.295 135 F C 2.476 178.311 175.800 0.059 0.000 1.120 135 F CA 1.799 59.843 58.000 0.074 0.000 1.205 135 F CB -0.478 38.647 39.000 0.208 0.000 0.986 135 F HN 0.065 nan 8.300 nan 0.000 0.470 136 T N -1.925 112.758 114.554 0.215 0.000 3.051 136 T HA -0.130 4.212 4.350 -0.014 0.000 0.269 136 T C 1.663 176.316 174.700 -0.079 0.000 1.127 136 T CA 0.785 62.908 62.100 0.038 0.000 1.107 136 T CB -0.328 68.652 68.868 0.186 0.000 0.898 136 T HN 0.335 nan 8.240 nan 0.000 0.517 137 Q N 0.335 120.105 119.800 -0.050 0.000 2.245 137 Q HA 0.098 4.429 4.340 -0.014 0.000 0.201 137 Q C 2.357 178.280 176.000 -0.130 0.000 0.955 137 Q CA 0.690 56.454 55.803 -0.065 0.000 0.870 137 Q CB -0.068 28.657 28.738 -0.023 0.000 0.945 137 Q HN 0.545 nan 8.270 nan 0.000 0.461 138 V N -0.019 119.773 119.914 -0.203 0.000 2.391 138 V HA -0.092 4.020 4.120 -0.014 0.000 0.237 138 V C 1.065 176.990 176.094 -0.282 0.000 1.046 138 V CA 0.742 62.897 62.300 -0.242 0.000 1.053 138 V CB -0.112 31.523 31.823 -0.313 0.000 0.704 138 V HN 0.188 nan 8.190 nan 0.000 0.475 139 Q N 0.982 120.519 119.800 -0.439 0.000 2.664 139 Q HA 0.133 4.465 4.340 -0.014 0.000 0.223 139 Q C 1.051 176.904 176.000 -0.244 0.000 1.298 139 Q CA 0.061 55.630 55.803 -0.390 0.000 0.965 139 Q CB 0.151 28.472 28.738 -0.696 0.000 1.510 139 Q HN 0.287 nan 8.270 nan 0.000 0.567 140 R N 1.701 122.089 120.500 -0.188 0.000 2.339 140 R HA -0.063 4.269 4.340 -0.014 0.000 0.199 140 R C 0.264 176.469 176.300 -0.158 0.000 1.018 140 R CA 0.282 56.264 56.100 -0.196 0.000 1.036 140 R CB 0.239 30.439 30.300 -0.167 0.000 0.899 140 R HN 0.557 nan 8.270 nan 0.000 0.473 141 D N 0.767 121.130 120.400 -0.063 0.000 2.104 141 D HA -0.075 4.557 4.640 -0.014 0.000 0.194 141 D C 0.792 177.179 176.300 0.145 0.000 0.994 141 D CA 1.206 55.247 54.000 0.067 0.000 0.830 141 D CB 0.178 41.033 40.800 0.091 0.000 0.959 141 D HN 0.066 nan 8.370 nan 0.000 0.452 142 M N -0.162 119.499 119.600 0.101 0.000 2.342 142 M HA 0.287 4.759 4.480 -0.014 0.000 0.332 142 M C -0.644 175.686 176.300 0.050 0.000 1.166 142 M CA -0.285 55.177 55.300 0.269 0.000 1.086 142 M CB 1.235 34.112 32.600 0.462 0.000 1.541 142 M HN -0.233 nan 8.290 nan 0.000 0.462 143 F N 0.512 120.669 119.950 0.346 0.000 2.460 143 F HA 0.327 4.846 4.527 -0.014 0.000 0.341 143 F C 0.973 177.079 175.800 0.510 0.000 1.130 143 F CA -0.719 57.522 58.000 0.403 0.000 0.962 143 F CB 1.630 40.889 39.000 0.431 0.000 1.171 143 F HN 0.580 nan 8.300 nan 0.000 0.436 144 T N -0.048 114.860 114.554 0.589 0.000 2.788 144 T HA 0.169 4.511 4.350 -0.014 0.000 0.280 144 T C 1.114 175.968 174.700 0.257 0.000 0.984 144 T CA -0.710 61.742 62.100 0.586 0.000 0.972 144 T CB 0.901 70.163 68.868 0.657 0.000 1.039 144 T HN 0.548 nan 8.240 nan 0.000 0.530 145 L N 0.518 121.672 121.223 -0.115 0.000 2.081 145 L HA -0.020 4.312 4.340 -0.014 0.000 0.212 145 L C 2.195 179.075 176.870 0.017 0.000 1.080 145 L CA 1.908 56.410 54.840 -0.564 0.000 0.754 145 L CB -1.175 40.705 42.059 -0.298 0.000 0.893 145 L HN 0.790 nan 8.230 nan 0.000 0.433 146 E N -0.764 119.618 120.200 0.302 0.000 2.481 146 E HA -0.065 4.277 4.350 -0.014 0.000 0.195 146 E C 1.301 178.088 176.600 0.313 0.000 1.047 146 E CA 0.542 57.143 56.400 0.335 0.000 0.867 146 E CB -0.092 29.805 29.700 0.330 0.000 0.858 146 E HN 0.501 nan 8.360 nan 0.000 0.513 147 D N 0.119 120.712 120.400 0.322 0.000 2.350 147 D HA -0.022 4.610 4.640 -0.014 0.000 0.213 147 D C 0.389 176.965 176.300 0.461 0.000 1.031 147 D CA 0.442 54.670 54.000 0.381 0.000 0.861 147 D CB 0.183 41.172 40.800 0.315 0.000 0.926 147 D HN 0.199 nan 8.370 nan 0.000 0.520 148 T N -1.036 113.703 114.554 0.309 0.000 2.910 148 T HA 0.144 4.486 4.350 -0.014 0.000 0.293 148 T C 1.414 176.002 174.700 -0.187 0.000 1.015 148 T CA -0.775 61.403 62.100 0.130 0.000 1.094 148 T CB 1.971 70.851 68.868 0.020 0.000 0.968 148 T HN -0.191 nan 8.240 nan 0.000 0.521 149 L N 2.525 123.373 121.223 -0.625 0.000 1.997 149 L HA -0.101 4.231 4.340 -0.014 0.000 0.216 149 L C 2.228 178.891 176.870 -0.344 0.000 1.074 149 L CA 1.783 55.991 54.840 -1.053 0.000 0.763 149 L CB -1.123 40.498 42.059 -0.730 0.000 0.890 149 L HN 0.856 nan 8.230 nan 0.000 0.434 150 L N -1.075 120.057 121.223 -0.153 0.000 2.093 150 L HA -0.073 4.259 4.340 -0.014 0.000 0.208 150 L C 2.456 179.409 176.870 0.138 0.000 1.085 150 L CA 1.130 55.970 54.840 0.000 0.000 0.755 150 L CB -1.195 40.837 42.059 -0.046 0.000 0.904 150 L HN 0.479 nan 8.230 nan 0.000 0.435 151 G N -1.531 107.361 108.800 0.152 0.000 2.464 151 G HA2 -0.277 3.674 3.960 -0.014 0.000 0.217 151 G HA3 -0.277 3.674 3.960 -0.014 0.000 0.217 151 G C 1.460 176.602 174.900 0.402 0.000 1.138 151 G CA 0.129 45.458 45.100 0.381 0.000 0.793 151 G HN 0.306 nan 8.290 nan 0.000 0.539 152 Y N 1.148 121.532 120.300 0.141 0.000 2.181 152 Y HA -0.024 4.518 4.550 -0.013 0.000 0.288 152 Y C 2.517 178.499 175.900 0.137 0.000 1.146 152 Y CA 1.233 59.421 58.100 0.147 0.000 1.164 152 Y CB -0.110 38.429 38.460 0.132 0.000 0.982 152 Y HN 0.078 nan 8.280 nan 0.000 0.515 153 L N -0.554 120.824 121.223 0.258 0.000 2.079 153 L HA -0.236 4.095 4.340 -0.014 0.000 0.210 153 L C 2.437 179.366 176.870 0.098 0.000 1.081 153 L CA 1.478 56.411 54.840 0.155 0.000 0.752 153 L CB -0.691 41.461 42.059 0.155 0.000 0.896 153 L HN 0.391 nan 8.230 nan 0.000 0.433 154 A N -1.856 121.044 122.820 0.132 0.000 2.252 154 A HA -0.006 4.306 4.320 -0.014 0.000 0.213 154 A C 0.544 178.457 177.584 0.549 0.000 1.188 154 A CA -0.267 51.866 52.037 0.161 0.000 0.863 154 A CB -0.122 18.627 19.000 -0.418 0.000 0.893 154 A HN 0.256 nan 8.150 nan 0.000 0.495 155 D N 1.223 121.945 120.400 0.537 0.000 2.531 155 D HA 0.137 4.769 4.640 -0.014 0.000 0.239 155 D C -0.197 176.303 176.300 0.334 0.000 1.144 155 D CA 1.154 55.453 54.000 0.498 0.000 0.869 155 D CB 0.105 41.072 40.800 0.278 0.000 1.160 155 D HN 0.212 nan 8.370 nan 0.000 0.484 156 D N 1.208 121.796 120.400 0.314 0.000 3.041 156 D HA -0.184 4.448 4.640 -0.014 0.000 0.220 156 D C -0.536 175.907 176.300 0.239 0.000 1.157 156 D CA 0.651 54.777 54.000 0.211 0.000 0.876 156 D CB -1.157 39.725 40.800 0.136 0.000 1.107 156 D HN 0.374 nan 8.370 nan 0.000 0.422 157 L N -0.952 120.486 121.223 0.358 0.000 2.303 157 L HA 0.665 4.997 4.340 -0.014 0.000 0.266 157 L C 0.558 177.608 176.870 0.301 0.000 1.011 157 L CA -0.560 54.508 54.840 0.380 0.000 0.818 157 L CB 2.256 44.673 42.059 0.596 0.000 1.326 157 L HN -0.219 nan 8.230 nan 0.000 0.435 158 T N -0.000 114.629 114.554 0.125 0.000 2.893 158 T HA 0.636 4.978 4.350 -0.014 0.000 0.293 158 T C -1.706 172.784 174.700 -0.350 0.000 1.027 158 T CA -0.450 61.535 62.100 -0.191 0.000 0.988 158 T CB 1.556 70.332 68.868 -0.153 0.000 1.043 158 T HN 0.615 nan 8.240 nan 0.000 0.461 159 W N 1.096 122.013 121.300 -0.638 0.000 3.248 159 W HA 0.693 5.347 4.660 -0.011 0.000 0.311 159 W C -1.316 174.770 176.519 -0.721 0.000 1.258 159 W CA -1.267 55.511 57.345 -0.946 0.000 1.191 159 W CB 0.097 28.497 29.460 -1.767 0.000 1.389 159 W HN 0.995 nan 8.180 nan 0.000 0.561 160 c N 0.933 119.269 118.600 -0.439 0.000 3.312 160 c HA 1.010 5.572 4.570 -0.014 0.000 0.332 160 c C 0.346 174.518 174.090 0.137 0.000 1.340 160 c CA -0.010 56.172 56.329 -0.245 0.000 1.265 160 c CB 1.430 43.779 42.510 -0.268 0.000 1.563 160 c HN 1.520 nan 8.230 nan 0.000 0.471 161 G N -0.042 108.950 108.800 0.319 0.000 2.971 161 G HA2 0.781 4.733 3.960 -0.014 0.000 0.235 161 G HA3 0.781 4.733 3.960 -0.014 0.000 0.235 161 G C -1.352 173.658 174.900 0.183 0.000 1.351 161 G CA -0.551 44.726 45.100 0.295 0.000 1.039 161 G HN 0.942 nan 8.290 nan 0.000 0.563 162 E N -1.227 119.063 120.200 0.150 0.000 2.293 162 E HA 0.332 4.674 4.350 -0.014 0.000 0.270 162 E C 0.017 176.706 176.600 0.149 0.000 0.879 162 E CA -0.827 55.663 56.400 0.150 0.000 0.756 162 E CB 2.625 32.391 29.700 0.109 0.000 1.208 162 E HN 0.263 nan 8.360 nan 0.000 0.428 163 F N 3.482 123.444 119.950 0.020 0.000 2.046 163 F HA -0.277 4.246 4.527 -0.008 0.000 0.297 163 F C 1.397 177.229 175.800 0.053 0.000 1.123 163 F CA 2.234 60.268 58.000 0.056 0.000 1.199 163 F CB -0.093 38.966 39.000 0.099 0.000 0.972 163 F HN 0.579 nan 8.300 nan 0.000 0.474 164 D N -0.483 119.898 120.400 -0.031 0.000 2.968 164 D HA -0.313 4.319 4.640 -0.014 0.000 0.215 164 D C 1.351 177.517 176.300 -0.223 0.000 1.086 164 D CA 2.136 56.063 54.000 -0.122 0.000 0.891 164 D CB -1.094 39.721 40.800 0.025 0.000 1.019 164 D HN 0.426 nan 8.370 nan 0.000 0.494 165 T N -2.722 111.756 114.554 -0.128 0.000 2.754 165 T HA 0.306 4.648 4.350 -0.014 0.000 0.296 165 T C 0.095 174.763 174.700 -0.053 0.000 1.205 165 T CA 0.034 62.091 62.100 -0.071 0.000 1.009 165 T CB 1.660 70.517 68.868 -0.018 0.000 1.368 165 T HN 0.017 nan 8.240 nan 0.000 0.509 166 S N -0.001 115.681 115.700 -0.030 0.000 2.605 166 S HA 0.365 4.827 4.470 -0.014 0.000 0.217 166 S C 0.444 175.055 174.600 0.018 0.000 0.958 166 S CA -0.282 57.903 58.200 -0.025 0.000 0.919 166 S CB -0.305 62.882 63.200 -0.021 0.000 0.780 166 S HN 0.513 nan 8.310 nan 0.000 0.507 167 K N 1.038 121.464 120.400 0.044 0.000 2.118 167 K HA 0.478 4.790 4.320 -0.014 0.000 0.264 167 K C -0.455 176.208 176.600 0.105 0.000 1.000 167 K CA -0.531 55.809 56.287 0.089 0.000 0.929 167 K CB 0.955 33.511 32.500 0.092 0.000 1.021 167 K HN 0.224 nan 8.250 nan 0.000 0.463 168 I N 2.149 122.795 120.570 0.128 0.000 2.519 168 I HA -0.015 4.147 4.170 -0.014 0.000 0.287 168 I C 0.416 176.490 176.117 -0.071 0.000 1.047 168 I CA -0.359 60.968 61.300 0.045 0.000 1.381 168 I CB 0.727 38.710 38.000 -0.028 0.000 1.417 168 I HN 0.490 nan 8.210 nan 0.000 0.540 169 N N 5.566 124.218 118.700 -0.081 0.000 2.415 169 N HA 0.085 4.816 4.740 -0.014 0.000 0.246 169 N C -0.034 175.400 175.510 -0.127 0.000 1.078 169 N CA 0.147 53.183 53.050 -0.023 0.000 0.942 169 N CB 0.390 38.928 38.487 0.085 0.000 1.140 169 N HN 0.392 nan 8.380 nan 0.000 0.501 170 Y N 1.482 121.839 120.300 0.094 0.000 2.490 170 Y HA 0.086 4.628 4.550 -0.013 0.000 0.281 170 Y C 1.798 177.736 175.900 0.063 0.000 1.174 170 Y CA 0.318 58.464 58.100 0.077 0.000 1.295 170 Y CB 0.581 39.087 38.460 0.077 0.000 1.062 170 Y HN 0.566 nan 8.280 nan 0.000 0.522 171 Q N -0.431 119.468 119.800 0.166 0.000 2.304 171 Q HA 0.133 4.465 4.340 -0.014 0.000 0.204 171 Q C 0.357 176.419 176.000 0.104 0.000 0.936 171 Q CA 0.780 56.655 55.803 0.121 0.000 0.878 171 Q CB 0.604 29.396 28.738 0.090 0.000 0.983 171 Q HN 0.286 nan 8.270 nan 0.000 0.516 172 S N -1.195 114.580 115.700 0.124 0.000 2.552 172 S HA 0.571 5.033 4.470 -0.014 0.000 0.272 172 S C -1.103 173.634 174.600 0.229 0.000 1.150 172 S CA -1.050 57.246 58.200 0.161 0.000 0.849 172 S CB 1.438 64.746 63.200 0.181 0.000 1.113 172 S HN 0.189 nan 8.310 nan 0.000 0.458 173 c N 1.605 120.282 118.600 0.127 0.000 2.889 173 c HA 0.778 5.340 4.570 -0.014 0.000 0.307 173 c C -2.652 171.336 174.090 -0.170 0.000 1.251 173 c CA -1.424 54.855 56.329 -0.084 0.000 1.593 173 c CB 1.581 43.958 42.510 -0.222 0.000 2.104 173 c HN 0.764 nan 8.230 nan 0.000 0.476 174 P HA 0.084 nan 4.420 nan 0.000 0.264 174 P C -1.050 176.148 177.300 -0.170 0.000 1.183 174 P CA 0.586 63.395 63.100 -0.485 0.000 0.763 174 P CB 0.332 31.575 31.700 -0.762 0.000 0.807 175 D N 2.419 122.800 120.400 -0.032 0.000 2.177 175 D HA 0.053 4.685 4.640 -0.014 0.000 0.247 175 D C 0.993 177.311 176.300 0.030 0.000 1.063 175 D CA -0.679 53.342 54.000 0.035 0.000 0.867 175 D CB 0.411 41.249 40.800 0.064 0.000 1.168 175 D HN 0.417 nan 8.370 nan 0.000 0.445 176 W N 5.887 127.144 121.300 -0.071 0.000 2.350 176 W HA -0.145 4.513 4.660 -0.003 0.000 0.289 176 W C 1.046 177.542 176.519 -0.038 0.000 1.215 176 W CA 0.794 58.101 57.345 -0.063 0.000 1.236 176 W CB -0.148 29.277 29.460 -0.057 0.000 1.130 176 W HN 0.536 nan 8.180 nan 0.000 0.541 177 R N 0.540 120.650 120.500 -0.650 0.000 2.123 177 R HA 0.012 4.344 4.340 -0.014 0.000 0.209 177 R C 2.377 178.505 176.300 -0.286 0.000 1.078 177 R CA 0.914 56.646 56.100 -0.613 0.000 1.028 177 R CB -0.133 30.018 30.300 -0.248 0.000 0.939 177 R HN -0.095 nan 8.270 nan 0.000 0.463 178 K N -0.002 120.322 120.400 -0.128 0.000 2.167 178 K HA -0.029 4.283 4.320 -0.014 0.000 0.203 178 K C 0.972 177.552 176.600 -0.034 0.000 1.052 178 K CA 1.523 57.778 56.287 -0.053 0.000 0.956 178 K CB 0.279 32.786 32.500 0.011 0.000 0.735 178 K HN 0.187 nan 8.250 nan 0.000 0.451 179 D N -1.474 118.901 120.400 -0.042 0.000 3.161 179 D HA 0.127 4.759 4.640 -0.014 0.000 0.287 179 D C 0.142 176.406 176.300 -0.060 0.000 1.343 179 D CA 0.820 54.835 54.000 0.025 0.000 1.070 179 D CB 0.561 41.412 40.800 0.086 0.000 1.188 179 D HN 0.296 nan 8.370 nan 0.000 0.409 180 c N -0.074 118.444 118.600 -0.137 0.000 3.274 180 c HA 0.400 4.962 4.570 -0.014 0.000 0.415 180 c C 1.278 175.294 174.090 -0.123 0.000 1.009 180 c CA -0.487 55.757 56.329 -0.142 0.000 1.163 180 c CB 0.560 43.010 42.510 -0.101 0.000 1.549 180 c HN 0.257 nan 8.230 nan 0.000 0.599 181 S N 0.784 116.418 115.700 -0.111 0.000 2.461 181 S HA -0.040 4.422 4.470 -0.014 0.000 0.228 181 S C 0.536 175.205 174.600 0.116 0.000 1.005 181 S CA 0.796 59.052 58.200 0.093 0.000 0.942 181 S CB -0.459 62.813 63.200 0.119 0.000 0.776 181 S HN 0.835 nan 8.310 nan 0.000 0.514 182 N N 4.251 122.974 118.700 0.038 0.000 3.243 182 N HA 0.145 4.876 4.740 -0.014 0.000 0.310 182 N C -0.500 175.025 175.510 0.026 0.000 1.313 182 N CA 0.014 53.096 53.050 0.053 0.000 1.204 182 N CB -0.368 38.147 38.487 0.047 0.000 1.483 182 N HN 0.737 nan 8.380 nan 0.000 0.553 183 N N -0.983 117.719 118.700 0.003 0.000 2.459 183 N HA 0.358 5.090 4.740 -0.014 0.000 0.288 183 N C -2.352 173.133 175.510 -0.041 0.000 1.186 183 N CA -1.497 51.501 53.050 -0.087 0.000 0.917 183 N CB 1.864 40.232 38.487 -0.198 0.000 1.219 183 N HN -0.240 nan 8.380 nan 0.000 0.525 184 P HA -0.135 nan 4.420 nan 0.000 0.216 184 P C 1.617 178.851 177.300 -0.109 0.000 1.153 184 P CA 0.945 64.059 63.100 0.024 0.000 0.858 184 P CB 0.289 31.905 31.700 -0.140 0.000 0.789 185 V N -0.542 119.024 119.914 -0.579 0.000 2.323 185 V HA -0.197 3.915 4.120 -0.014 0.000 0.244 185 V C 2.308 178.367 176.094 -0.059 0.000 1.041 185 V CA 2.373 64.250 62.300 -0.705 0.000 1.025 185 V CB -1.332 30.032 31.823 -0.764 0.000 0.656 185 V HN 0.141 nan 8.190 nan 0.000 0.451 186 S N -0.068 115.635 115.700 0.006 0.000 2.368 186 S HA -0.156 4.306 4.470 -0.014 0.000 0.225 186 S C 2.012 176.697 174.600 0.142 0.000 1.030 186 S CA 1.416 59.689 58.200 0.121 0.000 0.999 186 S CB -0.244 63.036 63.200 0.133 0.000 0.844 186 S HN 0.366 nan 8.310 nan 0.000 0.459 187 V N 1.561 121.562 119.914 0.146 0.000 2.343 187 V HA -0.172 3.940 4.120 -0.014 0.000 0.247 187 V C 1.887 178.008 176.094 0.045 0.000 1.051 187 V CA 1.854 64.251 62.300 0.163 0.000 1.036 187 V CB -0.796 31.193 31.823 0.277 0.000 0.654 187 V HN 0.502 nan 8.190 nan 0.000 0.451 188 F N -0.101 119.713 119.950 -0.226 0.000 2.069 188 F HA -0.241 4.277 4.527 -0.015 0.000 0.298 188 F C 2.041 177.602 175.800 -0.399 0.000 1.113 188 F CA 1.927 59.509 58.000 -0.697 0.000 1.214 188 F CB -0.407 38.195 39.000 -0.664 0.000 0.978 188 F HN 0.161 nan 8.300 nan 0.000 0.474 189 W N 0.816 122.130 121.300 0.022 0.000 2.381 189 W HA -0.089 4.562 4.660 -0.015 0.000 0.301 189 W C 2.664 179.082 176.519 -0.169 0.000 1.205 189 W CA 1.241 58.543 57.345 -0.071 0.000 1.285 189 W CB -0.541 28.948 29.460 0.049 0.000 1.133 189 W HN -0.086 nan 8.180 nan 0.000 0.521 190 K N 0.001 120.456 120.400 0.092 0.000 2.059 190 K HA -0.223 4.089 4.320 -0.014 0.000 0.212 190 K C 1.785 178.363 176.600 -0.035 0.000 1.050 190 K CA 2.286 58.585 56.287 0.020 0.000 0.927 190 K CB -0.424 32.095 32.500 0.032 0.000 0.714 190 K HN 0.029 nan 8.250 nan 0.000 0.447 191 T N 0.663 115.147 114.554 -0.117 0.000 2.737 191 T HA -0.118 4.224 4.350 -0.014 0.000 0.265 191 T C 1.859 176.435 174.700 -0.206 0.000 1.038 191 T CA 1.657 63.662 62.100 -0.158 0.000 1.144 191 T CB -0.242 68.488 68.868 -0.230 0.000 0.866 191 T HN 0.306 nan 8.240 nan 0.000 0.434 192 V N 0.255 119.938 119.914 -0.385 0.000 2.591 192 V HA -0.038 4.074 4.120 -0.014 0.000 0.249 192 V C 2.359 178.425 176.094 -0.047 0.000 1.053 192 V CA 1.514 63.633 62.300 -0.301 0.000 1.068 192 V CB -1.120 30.369 31.823 -0.557 0.000 0.689 192 V HN 0.308 nan 8.190 nan 0.000 0.462 193 S N 0.259 115.970 115.700 0.018 0.000 2.370 193 S HA -0.179 4.282 4.470 -0.014 0.000 0.226 193 S C 2.053 176.720 174.600 0.111 0.000 1.033 193 S CA 2.081 60.344 58.200 0.105 0.000 1.011 193 S CB -0.481 62.762 63.200 0.072 0.000 0.852 193 S HN 0.680 nan 8.310 nan 0.000 0.457 194 R N 0.871 121.399 120.500 0.047 0.000 2.061 194 R HA -0.025 4.307 4.340 -0.014 0.000 0.230 194 R C 2.502 178.832 176.300 0.050 0.000 1.140 194 R CA 1.238 57.363 56.100 0.042 0.000 0.940 194 R CB -0.151 30.158 30.300 0.015 0.000 0.839 194 R HN 0.117 nan 8.270 nan 0.000 0.429 195 R N -0.168 120.352 120.500 0.033 0.000 2.113 195 R HA -0.200 4.132 4.340 -0.014 0.000 0.244 195 R C 2.019 178.383 176.300 0.108 0.000 1.142 195 R CA 2.090 58.215 56.100 0.043 0.000 0.953 195 R CB -0.901 29.411 30.300 0.021 0.000 0.860 195 R HN 0.237 nan 8.270 nan 0.000 0.438 196 F N 0.539 120.479 119.950 -0.016 0.000 2.046 196 F HA -0.220 4.299 4.527 -0.014 0.000 0.297 196 F C 2.216 178.028 175.800 0.019 0.000 1.123 196 F CA 1.632 59.639 58.000 0.012 0.000 1.199 196 F CB -0.914 38.114 39.000 0.046 0.000 0.972 196 F HN 0.093 nan 8.300 nan 0.000 0.474 197 A N -0.320 122.536 122.820 0.060 0.000 1.908 197 A HA -0.255 4.057 4.320 -0.014 0.000 0.218 197 A C 2.119 179.659 177.584 -0.074 0.000 1.181 197 A CA 2.003 54.019 52.037 -0.035 0.000 0.627 197 A CB -0.985 18.043 19.000 0.046 0.000 0.818 197 A HN 0.565 nan 8.150 nan 0.000 0.445 198 E N -0.667 119.510 120.200 -0.038 0.000 2.265 198 E HA -0.051 4.291 4.350 -0.014 0.000 0.196 198 E C 2.007 178.566 176.600 -0.070 0.000 0.996 198 E CA 0.739 57.112 56.400 -0.045 0.000 0.832 198 E CB -0.185 29.501 29.700 -0.023 0.000 0.756 198 E HN 0.652 nan 8.360 nan 0.000 0.491 199 A N 0.909 123.668 122.820 -0.101 0.000 2.123 199 A HA 0.282 4.594 4.320 -0.014 0.000 0.214 199 A C 1.194 178.686 177.584 -0.153 0.000 1.152 199 A CA 0.402 52.369 52.037 -0.116 0.000 0.728 199 A CB 0.088 19.016 19.000 -0.119 0.000 0.814 199 A HN 0.202 nan 8.150 nan 0.000 0.464 200 A N -0.270 122.434 122.820 -0.194 0.000 2.388 200 A HA 0.489 4.801 4.320 -0.014 0.000 0.257 200 A C 0.406 177.917 177.584 -0.123 0.000 1.095 200 A CA 0.230 52.148 52.037 -0.199 0.000 0.791 200 A CB -0.477 18.382 19.000 -0.235 0.000 1.029 200 A HN 1.275 nan 8.150 nan 0.000 0.489 201 c N 0.709 119.248 118.600 -0.102 0.000 3.154 201 c HA 0.917 5.479 4.570 -0.014 0.000 0.312 201 c C 0.179 174.230 174.090 -0.067 0.000 1.349 201 c CA 0.011 56.297 56.329 -0.072 0.000 1.518 201 c CB 0.697 43.175 42.510 -0.054 0.000 1.934 201 c HN 1.131 nan 8.230 nan 0.000 0.462 202 D N -0.391 119.977 120.400 -0.053 0.000 4.230 202 D HA -0.191 4.441 4.640 -0.014 0.000 0.136 202 D C -0.513 175.739 176.300 -0.080 0.000 0.802 202 D CA 2.057 56.029 54.000 -0.048 0.000 1.112 202 D CB -1.010 39.772 40.800 -0.030 0.000 0.557 202 D HN 0.862 nan 8.370 nan 0.000 0.557 203 V N 1.067 120.916 119.914 -0.107 0.000 2.407 203 V HA 0.519 4.631 4.120 -0.014 0.000 0.278 203 V C 0.064 175.946 176.094 -0.355 0.000 1.037 203 V CA -0.646 61.519 62.300 -0.225 0.000 0.900 203 V CB 1.419 33.100 31.823 -0.235 0.000 0.983 203 V HN 0.336 nan 8.190 nan 0.000 0.459 204 V N 4.760 124.451 119.914 -0.372 0.000 2.427 204 V HA 0.450 4.561 4.120 -0.014 0.000 0.286 204 V C -0.348 175.410 176.094 -0.559 0.000 1.034 204 V CA -0.696 61.392 62.300 -0.354 0.000 0.893 204 V CB 1.116 32.835 31.823 -0.173 0.000 0.982 204 V HN 0.926 nan 8.190 nan 0.000 0.452 205 H N 2.070 120.986 119.070 -0.257 0.000 2.499 205 H HA 0.780 5.328 4.556 -0.014 0.000 0.340 205 H C -0.584 174.484 175.328 -0.434 0.000 1.148 205 H CA -0.663 55.076 56.048 -0.513 0.000 1.215 205 H CB 2.126 31.337 29.762 -0.918 0.000 1.529 205 H HN 0.502 nan 8.280 nan 0.000 0.510 206 V N 3.981 123.665 119.914 -0.382 0.000 2.612 206 V HA 0.299 4.410 4.120 -0.014 0.000 0.301 206 V C -1.043 174.878 176.094 -0.288 0.000 1.059 206 V CA -0.602 61.498 62.300 -0.334 0.000 0.886 206 V CB 1.391 32.941 31.823 -0.455 0.000 1.007 206 V HN 0.740 nan 8.190 nan 0.000 0.426 207 M N 6.993 126.496 119.600 -0.161 0.000 2.233 207 M HA 0.582 5.054 4.480 -0.014 0.000 0.355 207 M C -1.070 175.216 176.300 -0.024 0.000 1.191 207 M CA -0.166 55.119 55.300 -0.026 0.000 1.101 207 M CB 1.345 33.970 32.600 0.042 0.000 1.592 207 M HN 0.509 nan 8.290 nan 0.000 0.461 208 L N 0.854 122.083 121.223 0.009 0.000 2.309 208 L HA 0.561 4.893 4.340 -0.014 0.000 0.261 208 L C -0.535 176.356 176.870 0.035 0.000 1.021 208 L CA -1.053 53.803 54.840 0.027 0.000 0.823 208 L CB 1.666 43.761 42.059 0.060 0.000 1.366 208 L HN 0.459 nan 8.230 nan 0.000 0.423 209 D N 0.281 120.704 120.400 0.037 0.000 2.249 209 D HA 0.289 4.921 4.640 -0.014 0.000 0.246 209 D C 0.725 177.023 176.300 -0.004 0.000 1.114 209 D CA -0.223 53.787 54.000 0.017 0.000 0.854 209 D CB 2.071 42.884 40.800 0.022 0.000 1.132 209 D HN 0.637 nan 8.370 nan 0.000 0.461 210 G N 1.663 110.443 108.800 -0.033 0.000 3.181 210 G HA2 0.033 3.985 3.960 -0.014 0.000 0.219 210 G HA3 0.033 3.985 3.960 -0.014 0.000 0.219 210 G C 0.546 175.386 174.900 -0.100 0.000 1.182 210 G CA 0.117 45.157 45.100 -0.100 0.000 0.791 210 G HN 0.425 nan 8.290 nan 0.000 0.537 211 S N -0.966 114.705 115.700 -0.047 0.000 2.941 211 S HA 0.291 4.753 4.470 -0.014 0.000 0.251 211 S C 1.235 175.825 174.600 -0.017 0.000 1.029 211 S CA -0.632 57.548 58.200 -0.034 0.000 1.062 211 S CB 0.425 63.613 63.200 -0.021 0.000 0.977 211 S HN 0.026 nan 8.310 nan 0.000 0.552 212 R N 1.637 122.130 120.500 -0.013 0.000 2.339 212 R HA 0.295 4.627 4.340 -0.014 0.000 0.199 212 R C 1.104 177.399 176.300 -0.009 0.000 1.018 212 R CA -0.052 56.044 56.100 -0.006 0.000 1.036 212 R CB -1.535 28.767 30.300 0.003 0.000 0.899 212 R HN 0.511 nan 8.270 nan 0.000 0.473 213 S N -0.344 115.350 115.700 -0.010 0.000 2.916 213 S HA -0.241 4.221 4.470 -0.014 0.000 0.306 213 S C 0.124 174.721 174.600 -0.006 0.000 1.312 213 S CA 1.947 60.142 58.200 -0.008 0.000 1.131 213 S CB -0.561 62.635 63.200 -0.007 0.000 1.312 213 S HN 0.449 nan 8.310 nan 0.000 0.734 214 K N -0.812 119.585 120.400 -0.005 0.000 3.098 214 K HA 0.367 4.679 4.320 -0.014 0.000 0.204 214 K C 0.682 177.287 176.600 0.009 0.000 1.210 214 K CA -0.191 56.091 56.287 -0.008 0.000 0.899 214 K CB 0.354 32.830 32.500 -0.039 0.000 1.176 214 K HN 0.116 nan 8.250 nan 0.000 0.585 215 I N 0.466 121.065 120.570 0.048 0.000 2.142 215 I HA -0.168 3.994 4.170 -0.014 0.000 0.240 215 I C 0.890 177.113 176.117 0.176 0.000 1.078 215 I CA 1.285 62.635 61.300 0.083 0.000 1.343 215 I CB 0.000 38.043 38.000 0.071 0.000 1.046 215 I HN 0.288 nan 8.210 nan 0.000 0.405 216 F N 1.805 121.785 119.950 0.050 0.000 2.404 216 F HA 0.319 4.838 4.527 -0.013 0.000 0.345 216 F C -0.262 175.560 175.800 0.037 0.000 1.110 216 F CA -1.017 57.032 58.000 0.082 0.000 1.130 216 F CB 0.689 39.738 39.000 0.082 0.000 1.129 216 F HN -0.097 nan 8.300 nan 0.000 0.500 217 D N 5.078 124.953 120.400 -0.875 0.000 2.473 217 D HA 0.179 4.811 4.640 -0.014 0.000 0.253 217 D C 0.510 176.209 176.300 -1.002 0.000 1.233 217 D CA -0.397 53.151 54.000 -0.753 0.000 0.908 217 D CB 1.111 41.711 40.800 -0.333 0.000 1.170 217 D HN 0.576 nan 8.370 nan 0.000 0.558 218 K N 1.978 121.822 120.400 -0.926 0.000 2.442 218 K HA -0.161 4.151 4.320 -0.014 0.000 0.200 218 K C 0.058 176.454 176.600 -0.339 0.000 1.045 218 K CA 1.106 57.083 56.287 -0.517 0.000 0.937 218 K CB 0.278 32.666 32.500 -0.187 0.000 0.757 218 K HN 0.477 nan 8.250 nan 0.000 0.474 219 D N -0.306 119.912 120.400 -0.303 0.000 2.366 219 D HA -0.027 4.605 4.640 -0.014 0.000 0.205 219 D C 0.360 176.535 176.300 -0.208 0.000 1.022 219 D CA 0.136 54.018 54.000 -0.195 0.000 0.868 219 D CB 0.261 40.989 40.800 -0.120 0.000 0.953 219 D HN 0.138 nan 8.370 nan 0.000 0.514 220 S N -0.839 114.711 115.700 -0.250 0.000 2.563 220 S HA -0.060 4.402 4.470 -0.014 0.000 0.269 220 S C 1.554 176.035 174.600 -0.198 0.000 1.364 220 S CA -0.008 58.062 58.200 -0.217 0.000 1.010 220 S CB 0.804 63.903 63.200 -0.168 0.000 0.877 220 S HN 0.047 nan 8.310 nan 0.000 0.549 221 T N 1.365 115.799 114.554 -0.199 0.000 2.597 221 T HA -0.172 4.170 4.350 -0.014 0.000 0.267 221 T C 1.236 175.893 174.700 -0.072 0.000 1.053 221 T CA 2.040 64.049 62.100 -0.151 0.000 1.165 221 T CB -0.744 68.018 68.868 -0.177 0.000 0.863 221 T HN 0.616 nan 8.240 nan 0.000 0.427 222 F N 1.943 121.785 119.950 -0.180 0.000 2.045 222 F HA -0.175 4.344 4.527 -0.013 0.000 0.297 222 F C 2.399 178.195 175.800 -0.007 0.000 1.114 222 F CA 1.731 59.682 58.000 -0.083 0.000 1.207 222 F CB -1.155 37.812 39.000 -0.054 0.000 0.964 222 F HN 0.184 nan 8.300 nan 0.000 0.486 223 G N -1.177 107.465 108.800 -0.264 0.000 2.446 223 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.217 223 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.217 223 G C 1.601 176.316 174.900 -0.308 0.000 1.168 223 G CA 1.426 46.311 45.100 -0.358 0.000 0.771 223 G HN 0.567 nan 8.290 nan 0.000 0.551 224 S N -1.222 114.322 115.700 -0.260 0.000 2.502 224 S HA 0.275 4.737 4.470 -0.014 0.000 0.215 224 S C 1.588 176.098 174.600 -0.150 0.000 1.009 224 S CA 0.712 58.754 58.200 -0.264 0.000 0.908 224 S CB 0.817 63.914 63.200 -0.172 0.000 0.801 224 S HN 0.124 nan 8.310 nan 0.000 0.505 225 V N 0.514 120.376 119.914 -0.087 0.000 3.350 225 V HA 0.163 4.275 4.120 -0.014 0.000 0.246 225 V C 2.223 178.328 176.094 0.018 0.000 1.363 225 V CA 0.187 62.485 62.300 -0.003 0.000 1.162 225 V CB 0.078 31.891 31.823 -0.016 0.000 0.947 225 V HN 0.291 nan 8.190 nan 0.000 0.454 226 Q N 0.003 119.791 119.800 -0.019 0.000 2.042 226 Q HA -0.002 4.330 4.340 -0.014 0.000 0.194 226 Q C 2.313 178.299 176.000 -0.023 0.000 0.978 226 Q CA 1.397 57.218 55.803 0.030 0.000 0.828 226 Q CB -0.613 28.227 28.738 0.169 0.000 0.901 226 Q HN 0.377 nan 8.270 nan 0.000 0.461 227 V N 1.569 121.345 119.914 -0.231 0.000 2.428 227 V HA -0.337 3.775 4.120 -0.014 0.000 0.255 227 V C 2.022 178.110 176.094 -0.011 0.000 1.080 227 V CA 2.118 64.285 62.300 -0.222 0.000 1.083 227 V CB -0.577 30.975 31.823 -0.452 0.000 0.665 227 V HN 0.442 nan 8.190 nan 0.000 0.461 228 H N -0.999 117.999 119.070 -0.120 0.000 2.415 228 H HA 0.037 4.585 4.556 -0.014 0.000 0.297 228 H C 1.806 177.100 175.328 -0.056 0.000 1.048 228 H CA 1.029 57.029 56.048 -0.081 0.000 1.365 228 H CB 0.326 30.045 29.762 -0.071 0.000 1.421 228 H HN 0.467 nan 8.280 nan 0.000 0.533 229 N N 0.737 119.463 118.700 0.043 0.000 2.336 229 N HA 0.024 4.756 4.740 -0.014 0.000 0.189 229 N C -0.210 175.287 175.510 -0.021 0.000 1.113 229 N CA -0.046 52.996 53.050 -0.012 0.000 0.858 229 N CB 0.650 39.138 38.487 0.003 0.000 0.970 229 N HN 0.252 nan 8.380 nan 0.000 0.471 230 L N 2.235 123.449 121.223 -0.014 0.000 2.513 230 L HA -0.006 4.326 4.340 -0.014 0.000 0.272 230 L C 0.433 177.281 176.870 -0.037 0.000 1.187 230 L CA 0.368 55.194 54.840 -0.024 0.000 0.895 230 L CB 0.350 42.402 42.059 -0.012 0.000 1.147 230 L HN -0.083 nan 8.230 nan 0.000 0.483 231 Q N 5.475 125.250 119.800 -0.042 0.000 2.377 231 Q HA 0.197 4.529 4.340 -0.014 0.000 0.249 231 Q C -1.658 174.319 176.000 -0.038 0.000 1.005 231 Q CA -1.879 53.898 55.803 -0.043 0.000 0.912 231 Q CB 1.191 29.903 28.738 -0.043 0.000 1.223 231 Q HN 0.360 nan 8.270 nan 0.000 0.459 232 P HA -0.198 nan 4.420 nan 0.000 0.221 232 P C 0.760 178.044 177.300 -0.028 0.000 1.141 232 P CA 1.195 64.278 63.100 -0.030 0.000 0.794 232 P CB 0.535 32.217 31.700 -0.029 0.000 0.764 233 E N -0.472 119.710 120.200 -0.030 0.000 2.072 233 E HA -0.147 4.195 4.350 -0.014 0.000 0.191 233 E C 1.584 178.167 176.600 -0.027 0.000 0.985 233 E CA 1.399 57.782 56.400 -0.027 0.000 0.801 233 E CB -0.203 29.480 29.700 -0.028 0.000 0.750 233 E HN 0.343 nan 8.360 nan 0.000 0.452 234 K N -1.307 119.073 120.400 -0.033 0.000 2.424 234 K HA 0.239 4.551 4.320 -0.014 0.000 0.198 234 K C -0.218 176.358 176.600 -0.040 0.000 1.190 234 K CA 0.021 56.286 56.287 -0.036 0.000 0.935 234 K CB 1.197 33.671 32.500 -0.042 0.000 1.087 234 K HN -0.186 nan 8.250 nan 0.000 0.524 235 V N 4.197 124.085 119.914 -0.043 0.000 2.353 235 V HA 0.040 4.152 4.120 -0.014 0.000 0.264 235 V C 0.679 176.749 176.094 -0.040 0.000 1.049 235 V CA -0.255 62.015 62.300 -0.049 0.000 0.896 235 V CB 0.844 32.636 31.823 -0.051 0.000 1.025 235 V HN 0.285 nan 8.190 nan 0.000 0.475 236 Q N 3.156 122.931 119.800 -0.041 0.000 2.187 236 Q HA 0.097 4.429 4.340 -0.014 0.000 0.199 236 Q C 0.234 176.213 176.000 -0.036 0.000 0.957 236 Q CA 0.722 56.505 55.803 -0.032 0.000 0.857 236 Q CB 0.099 28.821 28.738 -0.026 0.000 0.929 236 Q HN 0.690 nan 8.270 nan 0.000 0.453 237 T N 0.611 115.128 114.554 -0.062 0.000 2.993 237 T HA 0.447 4.789 4.350 -0.014 0.000 0.312 237 T C -1.690 172.944 174.700 -0.110 0.000 1.115 237 T CA -0.838 61.217 62.100 -0.075 0.000 1.027 237 T CB 1.984 70.800 68.868 -0.087 0.000 1.116 237 T HN 0.063 nan 8.240 nan 0.000 0.464 238 L N 2.607 123.788 121.223 -0.071 0.000 2.272 238 L HA 0.652 4.984 4.340 -0.014 0.000 0.289 238 L C -0.065 176.682 176.870 -0.205 0.000 1.032 238 L CA -0.370 54.422 54.840 -0.080 0.000 0.810 238 L CB 0.820 42.938 42.059 0.098 0.000 1.205 238 L HN 0.804 nan 8.230 nan 0.000 0.422 239 E N 4.364 124.396 120.200 -0.281 0.000 2.145 239 E HA 0.709 5.051 4.350 -0.014 0.000 0.270 239 E C -1.343 175.088 176.600 -0.282 0.000 0.906 239 E CA -0.743 55.492 56.400 -0.275 0.000 0.761 239 E CB 1.388 31.042 29.700 -0.077 0.000 1.116 239 E HN 0.836 nan 8.360 nan 0.000 0.408 240 A N 5.037 127.712 122.820 -0.243 0.000 2.276 240 A HA 0.426 4.737 4.320 -0.014 0.000 0.316 240 A C -1.344 176.296 177.584 0.094 0.000 1.229 240 A CA -0.668 51.318 52.037 -0.086 0.000 0.851 240 A CB 0.412 19.502 19.000 0.149 0.000 1.165 240 A HN 0.606 nan 8.150 nan 0.000 0.513 241 W N 2.977 124.216 121.300 -0.103 0.000 2.291 241 W HA 0.471 5.123 4.660 -0.013 0.000 0.312 241 W C -0.770 175.658 176.519 -0.150 0.000 1.061 241 W CA -1.056 56.182 57.345 -0.177 0.000 1.296 241 W CB 1.024 30.316 29.460 -0.281 0.000 1.223 241 W HN 0.342 nan 8.180 nan 0.000 0.421 242 V N 6.557 126.519 119.914 0.079 0.000 2.318 242 V HA 0.206 4.318 4.120 -0.014 0.000 0.271 242 V C 0.469 176.569 176.094 0.011 0.000 1.030 242 V CA -0.798 61.526 62.300 0.041 0.000 0.844 242 V CB 0.456 32.306 31.823 0.045 0.000 1.015 242 V HN 0.159 nan 8.190 nan 0.000 0.460 243 I N 4.552 125.120 120.570 -0.003 0.000 2.436 243 I HA 0.214 4.376 4.170 -0.014 0.000 0.289 243 I C 0.753 176.902 176.117 0.053 0.000 1.083 243 I CA -0.121 61.174 61.300 -0.008 0.000 1.372 243 I CB -0.319 37.667 38.000 -0.024 0.000 1.408 243 I HN 0.586 nan 8.210 nan 0.000 0.516 244 H N 4.142 123.138 119.070 -0.124 0.000 2.852 244 H HA 0.314 4.863 4.556 -0.013 0.000 0.362 244 H C 0.981 176.299 175.328 -0.017 0.000 1.122 244 H CA 0.700 56.715 56.048 -0.055 0.000 1.419 244 H CB 0.738 30.483 29.762 -0.029 0.000 1.401 244 H HN 0.773 nan 8.280 nan 0.000 0.609 245 G N 0.693 109.547 108.800 0.090 0.000 2.851 245 G HA2 0.371 4.323 3.960 -0.014 0.000 0.208 245 G HA3 0.371 4.323 3.960 -0.014 0.000 0.208 245 G C 0.538 175.477 174.900 0.065 0.000 1.894 245 G CA 0.043 45.176 45.100 0.056 0.000 0.732 245 G HN 0.816 nan 8.290 nan 0.000 0.802 246 G N -1.071 107.756 108.800 0.044 0.000 2.569 246 G HA2 0.613 4.565 3.960 -0.014 0.000 0.249 246 G HA3 0.613 4.565 3.960 -0.014 0.000 0.249 246 G C 0.343 175.279 174.900 0.062 0.000 1.216 246 G CA 1.677 46.803 45.100 0.045 0.000 0.845 246 G HN 1.835 nan 8.290 nan 0.000 0.568 247 R N -1.935 118.600 120.500 0.059 0.000 0.959 247 R HA 0.336 4.668 4.340 -0.014 0.000 0.432 247 R C 0.571 176.927 176.300 0.093 0.000 1.366 247 R CA 1.777 57.916 56.100 0.065 0.000 1.194 247 R CB -2.031 nan 30.300 nan 0.000 3.435 247 R HN 2.319 nan 8.270 nan 0.000 0.516 248 E N 0.620 120.864 120.200 0.074 0.000 2.551 248 E HA 0.447 4.789 4.350 -0.014 0.000 0.286 248 E C 2.121 178.775 176.600 0.090 0.000 0.719 248 E CA 1.551 57.994 56.400 0.071 0.000 1.509 248 E CB -0.763 nan 29.700 nan 0.000 1.531 248 E HN 2.505 nan 8.360 nan 0.000 0.526 249 D N 0.889 121.319 120.400 0.049 0.000 2.921 249 D HA 0.202 4.834 4.640 -0.014 0.000 0.222 249 D C 0.516 176.861 176.300 0.076 0.000 1.170 249 D CA 0.791 54.812 54.000 0.035 0.000 1.353 249 D CB -1.396 nan 40.800 nan 0.000 1.193 249 D HN 0.324 nan 8.370 nan 0.000 0.448 250 S N -0.733 115.060 115.700 0.155 0.000 2.686 250 S HA 0.728 5.190 4.470 -0.014 0.000 0.270 250 S C 0.569 175.356 174.600 0.312 0.000 1.194 250 S CA -0.743 57.615 58.200 0.263 0.000 0.990 250 S CB 1.082 64.563 63.200 0.468 0.000 1.029 250 S HN 0.589 nan 8.310 nan 0.000 0.560 251 R N 0.710 121.399 120.500 0.315 0.000 2.573 251 R HA 0.381 4.713 4.340 -0.014 0.000 0.272 251 R C -1.115 175.395 176.300 0.350 0.000 1.009 251 R CA -0.690 55.561 56.100 0.251 0.000 1.059 251 R CB 0.122 30.499 30.300 0.128 0.000 1.112 251 R HN 0.401 nan 8.270 nan 0.000 0.517 252 D N 1.716 122.266 120.400 0.250 0.000 2.359 252 D HA -0.016 4.616 4.640 -0.014 0.000 0.273 252 D C 0.570 176.949 176.300 0.132 0.000 1.362 252 D CA 0.419 54.536 54.000 0.194 0.000 1.010 252 D CB 0.244 41.130 40.800 0.143 0.000 1.090 252 D HN 0.368 nan 8.370 nan 0.000 0.521 253 L N 1.453 122.742 121.223 0.109 0.000 2.549 253 L HA -0.121 4.211 4.340 -0.014 0.000 0.229 253 L C 1.716 178.625 176.870 0.065 0.000 1.158 253 L CA 0.158 55.013 54.840 0.026 0.000 0.842 253 L CB -0.196 41.802 42.059 -0.101 0.000 0.952 253 L HN 0.550 nan 8.230 nan 0.000 0.452 254 c N 0.243 118.902 118.600 0.099 0.000 2.443 254 c HA -0.092 4.470 4.570 -0.014 0.000 0.290 254 c C 2.409 176.569 174.090 0.116 0.000 1.476 254 c CA 0.289 56.701 56.329 0.139 0.000 1.772 254 c CB -0.931 41.670 42.510 0.152 0.000 1.714 254 c HN 0.612 nan 8.230 nan 0.000 0.562 255 Q N 0.640 120.489 119.800 0.082 0.000 2.356 255 Q HA 0.105 4.437 4.340 -0.014 0.000 0.205 255 Q C 0.203 176.227 176.000 0.040 0.000 0.901 255 Q CA 0.158 55.996 55.803 0.059 0.000 0.938 255 Q CB -0.292 28.479 28.738 0.055 0.000 1.081 255 Q HN 0.648 nan 8.270 nan 0.000 0.517 256 D N 2.693 123.117 120.400 0.041 0.000 2.474 256 D HA -0.055 4.577 4.640 -0.014 0.000 0.232 256 D C -1.613 174.700 176.300 0.023 0.000 1.177 256 D CA -0.974 53.044 54.000 0.029 0.000 0.876 256 D CB 1.109 41.927 40.800 0.030 0.000 1.208 256 D HN -0.134 nan 8.370 nan 0.000 0.464 257 P HA -0.045 nan 4.420 nan 0.000 0.220 257 P C 0.790 178.100 177.300 0.017 0.000 1.152 257 P CA 1.137 64.243 63.100 0.011 0.000 0.812 257 P CB 0.143 31.850 31.700 0.012 0.000 0.792 258 T N -1.317 113.267 114.554 0.051 0.000 3.035 258 T HA -0.020 4.322 4.350 -0.014 0.000 0.268 258 T C 1.632 176.389 174.700 0.095 0.000 1.109 258 T CA 0.702 62.872 62.100 0.116 0.000 1.119 258 T CB -0.541 68.422 68.868 0.157 0.000 0.900 258 T HN -0.013 nan 8.240 nan 0.000 0.503 259 I N 1.353 121.936 120.570 0.022 0.000 2.480 259 I HA 0.000 4.162 4.170 -0.014 0.000 0.251 259 I C 2.319 178.283 176.117 -0.256 0.000 1.124 259 I CA 0.897 62.155 61.300 -0.071 0.000 1.444 259 I CB -0.715 37.312 38.000 0.045 0.000 1.098 259 I HN 0.211 nan 8.210 nan 0.000 0.428 260 K N 0.879 121.192 120.400 -0.144 0.000 2.001 260 K HA -0.269 4.043 4.320 -0.014 0.000 0.214 260 K C 1.914 178.383 176.600 -0.218 0.000 1.050 260 K CA 1.625 57.810 56.287 -0.170 0.000 0.934 260 K CB -0.544 31.911 32.500 -0.074 0.000 0.718 260 K HN 0.164 nan 8.250 nan 0.000 0.443 261 E N 1.391 121.519 120.200 -0.120 0.000 2.136 261 E HA -0.232 4.110 4.350 -0.014 0.000 0.208 261 E C 1.933 178.370 176.600 -0.271 0.000 1.035 261 E CA 1.394 57.733 56.400 -0.102 0.000 0.838 261 E CB -0.335 29.402 29.700 0.061 0.000 0.748 261 E HN 0.225 nan 8.360 nan 0.000 0.459 262 L N 0.890 121.811 121.223 -0.502 0.000 2.005 262 L HA -0.119 4.213 4.340 -0.014 0.000 0.207 262 L C 2.365 178.788 176.870 -0.745 0.000 1.072 262 L CA 2.554 56.884 54.840 -0.850 0.000 0.744 262 L CB -0.780 40.682 42.059 -0.995 0.000 0.895 262 L HN 0.316 nan 8.230 nan 0.000 0.433 263 E N -1.141 118.455 120.200 -1.006 0.000 2.118 263 E HA -0.249 4.093 4.350 -0.014 0.000 0.195 263 E C 2.168 178.557 176.600 -0.351 0.000 0.992 263 E CA 1.363 57.235 56.400 -0.879 0.000 0.804 263 E CB -0.134 29.096 29.700 -0.782 0.000 0.741 263 E HN 0.593 nan 8.360 nan 0.000 0.458 264 S N 0.137 115.671 115.700 -0.277 0.000 2.354 264 S HA -0.157 4.305 4.470 -0.014 0.000 0.219 264 S C 1.933 176.452 174.600 -0.135 0.000 1.035 264 S CA 1.289 59.396 58.200 -0.155 0.000 1.037 264 S CB -0.292 62.840 63.200 -0.114 0.000 0.956 264 S HN 0.310 nan 8.310 nan 0.000 0.428 265 I N 1.866 122.339 120.570 -0.162 0.000 2.065 265 I HA -0.286 3.876 4.170 -0.014 0.000 0.236 265 I C 2.257 178.315 176.117 -0.098 0.000 1.028 265 I CA 2.041 63.268 61.300 -0.121 0.000 1.299 265 I CB -0.960 36.947 38.000 -0.156 0.000 1.015 265 I HN 0.440 nan 8.210 nan 0.000 0.396 266 I N -1.668 118.824 120.570 -0.130 0.000 2.830 266 I HA -0.104 4.058 4.170 -0.014 0.000 0.263 266 I C 2.469 178.571 176.117 -0.026 0.000 1.230 266 I CA 1.136 62.401 61.300 -0.059 0.000 1.480 266 I CB -0.935 37.054 38.000 -0.018 0.000 1.095 266 I HN 0.030 nan 8.210 nan 0.000 0.455 267 S N 1.245 116.922 115.700 -0.039 0.000 2.348 267 S HA -0.197 4.265 4.470 -0.014 0.000 0.221 267 S C 2.017 176.605 174.600 -0.020 0.000 1.033 267 S CA 1.641 59.831 58.200 -0.017 0.000 1.010 267 S CB -0.205 62.979 63.200 -0.026 0.000 0.891 267 S HN 0.473 nan 8.310 nan 0.000 0.442 268 K N 0.979 121.361 120.400 -0.031 0.000 2.127 268 K HA -0.023 4.289 4.320 -0.014 0.000 0.208 268 K C 1.914 178.501 176.600 -0.022 0.000 1.047 268 K CA 1.217 57.490 56.287 -0.024 0.000 0.927 268 K CB -0.164 32.323 32.500 -0.023 0.000 0.716 268 K HN 0.211 nan 8.250 nan 0.000 0.450 269 R N 0.799 121.285 120.500 -0.024 0.000 2.340 269 R HA 0.048 4.379 4.340 -0.014 0.000 0.215 269 R C -0.078 176.209 176.300 -0.021 0.000 1.017 269 R CA 0.078 56.162 56.100 -0.026 0.000 1.111 269 R CB -0.593 29.691 30.300 -0.028 0.000 1.049 269 R HN 0.363 nan 8.270 nan 0.000 0.490 270 N N 0.570 119.261 118.700 -0.015 0.000 2.708 270 N HA -0.230 4.502 4.740 -0.014 0.000 0.249 270 N C -0.811 174.696 175.510 -0.004 0.000 1.097 270 N CA 0.489 53.533 53.050 -0.009 0.000 0.710 270 N CB -0.497 37.983 38.487 -0.012 0.000 1.032 270 N HN 0.240 nan 8.380 nan 0.000 0.551 271 I N 1.162 121.733 120.570 0.002 0.000 2.525 271 I HA 0.152 4.314 4.170 -0.014 0.000 0.301 271 I C 0.741 176.878 176.117 0.034 0.000 0.992 271 I CA -0.541 60.765 61.300 0.010 0.000 1.162 271 I CB 1.665 39.671 38.000 0.009 0.000 1.332 271 I HN 0.023 nan 8.210 nan 0.000 0.458 272 Q N 4.282 124.098 119.800 0.027 0.000 2.314 272 Q HA 0.213 4.545 4.340 -0.014 0.000 0.258 272 Q C -1.156 174.894 176.000 0.084 0.000 0.954 272 Q CA -0.023 55.806 55.803 0.044 0.000 0.890 272 Q CB 1.272 30.015 28.738 0.009 0.000 1.210 272 Q HN 0.396 nan 8.270 nan 0.000 0.410 273 F N 1.994 121.928 119.950 -0.028 0.000 2.411 273 F HA 0.370 4.890 4.527 -0.013 0.000 0.352 273 F C -0.483 175.312 175.800 -0.008 0.000 1.123 273 F CA -0.407 57.576 58.000 -0.029 0.000 1.044 273 F CB 1.402 40.376 39.000 -0.043 0.000 1.135 273 F HN 0.353 nan 8.300 nan 0.000 0.461 274 S N 6.182 121.345 115.700 -0.894 0.000 2.503 274 S HA 0.722 5.184 4.470 -0.014 0.000 0.301 274 S C -1.322 172.642 174.600 -1.060 0.000 1.087 274 S CA -0.510 57.255 58.200 -0.726 0.000 1.042 274 S CB 1.218 64.244 63.200 -0.290 0.000 1.043 274 S HN 0.938 nan 8.310 nan 0.000 0.489 275 c N 5.008 123.270 118.600 -0.564 0.000 2.626 275 c HA 0.850 5.412 4.570 -0.014 0.000 0.310 275 c C -1.642 172.431 174.090 -0.029 0.000 1.191 275 c CA -0.583 55.585 56.329 -0.269 0.000 1.517 275 c CB 0.982 43.475 42.510 -0.029 0.000 2.102 275 c HN 0.911 nan 8.230 nan 0.000 0.479 276 K N 4.412 124.853 120.400 0.068 0.000 2.443 276 K HA 0.411 4.723 4.320 -0.014 0.000 0.252 276 K C -1.101 175.456 176.600 -0.072 0.000 0.933 276 K CA -0.455 55.837 56.287 0.009 0.000 0.792 276 K CB 1.658 34.141 32.500 -0.029 0.000 1.185 276 K HN 0.714 nan 8.250 nan 0.000 0.425 277 N N 2.636 121.225 118.700 -0.184 0.000 2.458 277 N HA 0.270 5.002 4.740 -0.014 0.000 0.270 277 N C -0.208 174.968 175.510 -0.557 0.000 1.102 277 N CA -0.136 52.682 53.050 -0.387 0.000 0.967 277 N CB 1.144 39.185 38.487 -0.743 0.000 1.078 277 N HN 0.428 nan 8.380 nan 0.000 0.471 278 I N 3.644 123.920 120.570 -0.490 0.000 2.307 278 I HA 0.088 4.250 4.170 -0.014 0.000 0.287 278 I C 0.647 176.493 176.117 -0.452 0.000 1.054 278 I CA -0.490 60.505 61.300 -0.508 0.000 1.218 278 I CB 0.300 37.908 38.000 -0.653 0.000 1.398 278 I HN 0.475 nan 8.210 nan 0.000 0.475 279 Y N 4.901 124.992 120.300 -0.348 0.000 2.092 279 Y HA -0.105 4.437 4.550 -0.013 0.000 0.282 279 Y C 1.949 177.760 175.900 -0.148 0.000 1.126 279 Y CA 1.188 59.042 58.100 -0.410 0.000 1.111 279 Y CB -0.204 38.043 38.460 -0.355 0.000 0.987 279 Y HN 0.529 nan 8.280 nan 0.000 0.489 280 R N 1.000 121.554 120.500 0.090 0.000 2.265 280 R HA 0.327 4.658 4.340 -0.014 0.000 0.328 280 R C -2.367 173.984 176.300 0.085 0.000 0.969 280 R CA -1.918 54.228 56.100 0.078 0.000 0.832 280 R CB -0.574 nan 30.300 nan 0.000 1.139 280 R HN 0.047 nan 8.270 nan 0.000 0.457 281 P HA -0.251 nan 4.420 nan 0.000 0.218 281 P C 0.348 177.760 177.300 0.188 0.000 1.146 281 P CA 1.673 64.854 63.100 0.135 0.000 0.813 281 P CB 0.428 32.184 31.700 0.094 0.000 0.778 282 D N 0.051 120.522 120.400 0.119 0.000 2.107 282 D HA -0.121 4.511 4.640 -0.014 0.000 0.204 282 D C 1.594 177.943 176.300 0.081 0.000 0.978 282 D CA 1.002 55.053 54.000 0.085 0.000 0.852 282 D CB -0.794 40.040 40.800 0.056 0.000 1.008 282 D HN 0.150 nan 8.370 nan 0.000 0.458 283 K N 0.053 120.502 120.400 0.081 0.000 2.089 283 K HA -0.187 4.125 4.320 -0.014 0.000 0.210 283 K C 2.159 178.813 176.600 0.090 0.000 1.048 283 K CA 1.329 57.657 56.287 0.068 0.000 0.926 283 K CB -0.427 32.112 32.500 0.065 0.000 0.714 283 K HN 0.134 nan 8.250 nan 0.000 0.448 284 F N 1.800 121.739 119.950 -0.018 0.000 2.039 284 F HA -0.160 4.359 4.527 -0.013 0.000 0.294 284 F C 1.979 177.778 175.800 -0.001 0.000 1.130 284 F CA 1.183 59.164 58.000 -0.032 0.000 1.189 284 F CB -0.656 38.309 39.000 -0.058 0.000 0.983 284 F HN -0.121 nan 8.300 nan 0.000 0.471 285 L N 0.170 121.325 121.223 -0.114 0.000 2.151 285 L HA -0.309 4.023 4.340 -0.014 0.000 0.215 285 L C 2.470 179.240 176.870 -0.166 0.000 1.084 285 L CA 1.913 56.634 54.840 -0.198 0.000 0.764 285 L CB -0.599 41.452 42.059 -0.014 0.000 0.891 285 L HN 0.378 nan 8.230 nan 0.000 0.435 286 Q N -1.105 118.641 119.800 -0.091 0.000 2.172 286 Q HA -0.197 4.135 4.340 -0.014 0.000 0.200 286 Q C 2.289 178.228 176.000 -0.102 0.000 0.964 286 Q CA 1.811 57.568 55.803 -0.077 0.000 0.855 286 Q CB -0.453 28.263 28.738 -0.037 0.000 0.918 286 Q HN 0.627 nan 8.270 nan 0.000 0.444 287 c N -1.597 116.931 118.600 -0.120 0.000 2.485 287 c HA 0.106 4.668 4.570 -0.014 0.000 0.278 287 c C 2.371 176.366 174.090 -0.158 0.000 1.356 287 c CA 0.426 56.690 56.329 -0.108 0.000 1.747 287 c CB -0.821 41.645 42.510 -0.072 0.000 2.001 287 c HN 0.334 nan 8.230 nan 0.000 0.501 288 V N 1.424 121.178 119.914 -0.267 0.000 2.295 288 V HA -0.207 3.905 4.120 -0.014 0.000 0.246 288 V C 2.641 178.602 176.094 -0.222 0.000 1.049 288 V CA 2.331 64.452 62.300 -0.298 0.000 1.024 288 V CB -0.672 30.863 31.823 -0.479 0.000 0.648 288 V HN 0.565 nan 8.190 nan 0.000 0.447 289 K N 0.574 120.856 120.400 -0.196 0.000 2.148 289 K HA -0.044 4.267 4.320 -0.014 0.000 0.204 289 K C 0.971 177.506 176.600 -0.109 0.000 1.050 289 K CA 1.323 57.522 56.287 -0.147 0.000 0.942 289 K CB -0.274 32.154 32.500 -0.120 0.000 0.724 289 K HN 0.650 nan 8.250 nan 0.000 0.446 290 N N 0.720 119.363 118.700 -0.096 0.000 2.640 290 N HA 0.282 5.014 4.740 -0.014 0.000 0.262 290 N C -2.475 172.997 175.510 -0.063 0.000 1.174 290 N CA -0.998 52.009 53.050 -0.071 0.000 0.791 290 N CB 0.809 39.262 38.487 -0.056 0.000 1.279 290 N HN -0.049 nan 8.380 nan 0.000 0.535 291 P HA 0.499 nan 4.420 nan 0.000 0.264 291 P C 0.379 177.659 177.300 -0.033 0.000 1.183 291 P CA 1.729 64.802 63.100 -0.045 0.000 0.763 291 P CB -0.559 nan 31.700 nan 0.000 0.807 292 E N -0.133 120.051 120.200 -0.027 0.000 6.456 292 E HA 0.245 4.587 4.350 -0.014 0.000 0.224 292 E C -0.038 176.548 176.600 -0.024 0.000 1.370 292 E CA 1.175 57.563 56.400 -0.021 0.000 1.397 292 E CB -2.373 nan 29.700 nan 0.000 0.962 292 E HN 1.536 nan 8.360 nan 0.000 0.301 293 D N 0.004 120.391 120.400 -0.021 0.000 3.279 293 D HA 0.871 5.503 4.640 -0.014 0.000 0.336 293 D C 0.995 177.286 176.300 -0.016 0.000 1.512 293 D CA 1.662 55.649 54.000 -0.020 0.000 0.754 293 D CB -0.960 nan 40.800 nan 0.000 1.278 293 D HN 2.419 nan 8.370 nan 0.000 0.553 294 S N -0.600 115.092 115.700 -0.013 0.000 4.145 294 S HA 0.165 4.627 4.470 -0.014 0.000 0.625 294 S C 2.414 177.008 174.600 -0.010 0.000 1.885 294 S CA 1.979 60.172 58.200 -0.011 0.000 4.225 294 S CB -1.768 nan 63.200 nan 0.000 0.204 294 S HN 1.908 nan 8.310 nan 0.000 0.483 295 S N -0.054 115.640 115.700 -0.010 0.000 2.387 295 S HA 0.292 4.754 4.470 -0.014 0.000 0.230 295 S C 2.364 176.961 174.600 -0.004 0.000 1.035 295 S CA 2.509 60.705 58.200 -0.008 0.000 1.014 295 S CB -1.336 nan 63.200 nan 0.000 0.836 295 S HN 2.775 nan 8.310 nan 0.000 0.466 296 c N 0.000 118.595 118.600 -0.008 0.000 2.653 296 c HA 0.000 4.562 4.570 -0.014 0.000 0.325 296 c CA 0.000 56.320 56.329 -0.014 0.000 1.963 296 c CB 0.000 42.500 42.510 -0.016 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568