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 2a2l_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLMNKSQQVQ TITLAAAQQM AAAVEKKATE INVAVVFSVV DRGGNTLLIQ DATA SEQUENCE RMDEAFVSSC DISLNKAWSA CSLKQGTHEI TSAVQPGQSL YGLQLTNQQR DATA SEQUENCE IIIFGGGLPV IFNEQVIGAV GVSGGTVEQD QLLAQCALDC FSALE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 L N 2.457 123.680 121.223 -0.001 0.000 2.367 3 L HA 0.429 4.769 4.340 0.000 0.000 0.275 3 L C 0.414 177.283 176.870 -0.001 0.000 1.129 3 L CA -0.294 54.546 54.840 -0.001 0.000 0.839 3 L CB 0.659 42.717 42.059 -0.001 0.000 1.133 3 L HN 0.749 nan 8.230 nan 0.000 0.453 4 M N 2.267 121.866 119.600 -0.001 0.000 2.217 4 M HA 0.221 4.701 4.480 0.000 0.000 0.352 4 M C -0.064 176.236 176.300 -0.001 0.000 1.376 4 M CA -0.073 55.226 55.300 -0.001 0.000 1.107 4 M CB 0.148 32.747 32.600 -0.001 0.000 1.723 4 M HN 0.360 nan 8.290 nan 0.000 0.461 5 N N 3.667 122.366 118.700 -0.001 0.000 2.414 5 N HA -0.023 4.717 4.740 0.000 0.000 0.268 5 N C 0.429 175.939 175.510 -0.000 0.000 1.286 5 N CA 0.240 53.289 53.050 -0.001 0.000 0.896 5 N CB 0.782 39.268 38.487 -0.001 0.000 1.093 5 N HN 0.871 nan 8.380 nan 0.000 0.480 6 K N 0.281 120.681 120.400 0.000 0.000 2.348 6 K HA 0.119 4.440 4.320 0.000 0.000 0.194 6 K C 0.224 176.825 176.600 0.001 0.000 1.052 6 K CA -0.117 56.170 56.287 0.001 0.000 1.004 6 K CB 0.328 32.828 32.500 0.001 0.000 0.873 6 K HN 0.337 nan 8.250 nan 0.000 0.523 7 S N -0.207 115.494 115.700 0.002 0.000 2.564 7 S HA 0.349 4.819 4.470 0.000 0.000 0.274 7 S C -1.354 173.248 174.600 0.002 0.000 1.124 7 S CA -0.837 57.364 58.200 0.002 0.000 0.869 7 S CB 2.158 65.360 63.200 0.004 0.000 1.105 7 S HN 0.239 nan 8.310 nan 0.000 0.472 8 Q N 0.583 120.384 119.800 0.002 0.000 2.297 8 Q HA 0.482 4.822 4.340 0.000 0.000 0.268 8 Q C -1.167 174.836 176.000 0.005 0.000 1.045 8 Q CA -0.745 55.059 55.803 0.002 0.000 0.861 8 Q CB 1.972 30.710 28.738 0.000 0.000 1.344 8 Q HN 0.740 nan 8.270 nan 0.000 0.452 9 Q N 0.996 120.800 119.800 0.006 0.000 2.278 9 Q HA 0.494 4.835 4.340 0.000 0.000 0.257 9 Q C -1.229 174.779 176.000 0.013 0.000 0.928 9 Q CA -0.492 55.317 55.803 0.010 0.000 0.932 9 Q CB 1.612 30.356 28.738 0.010 0.000 1.221 9 Q HN 0.436 nan 8.270 nan 0.000 0.434 10 V N 0.002 119.928 119.914 0.019 0.000 3.007 10 V HA 0.560 4.680 4.120 0.000 0.000 0.311 10 V C -1.049 175.069 176.094 0.041 0.000 1.120 10 V CA -1.201 61.114 62.300 0.025 0.000 0.980 10 V CB 2.077 33.909 31.823 0.016 0.000 1.033 10 V HN 0.617 nan 8.190 nan 0.000 0.429 11 Q N 1.103 120.939 119.800 0.061 0.000 2.257 11 Q HA 0.647 4.987 4.340 0.000 0.000 0.255 11 Q C -0.322 175.721 176.000 0.072 0.000 0.920 11 Q CA 0.240 56.099 55.803 0.094 0.000 0.927 11 Q CB 1.683 30.523 28.738 0.169 0.000 1.229 11 Q HN 1.081 nan 8.270 nan 0.000 0.433 12 T N 3.400 117.990 114.554 0.061 0.000 2.855 12 T HA 0.505 4.855 4.350 0.000 0.000 0.281 12 T C -0.344 174.371 174.700 0.025 0.000 1.007 12 T CA -0.712 61.406 62.100 0.029 0.000 1.009 12 T CB 0.515 69.393 68.868 0.018 0.000 0.983 12 T HN 0.667 nan 8.240 nan 0.000 0.455 13 I N 3.872 124.430 120.570 -0.021 0.000 2.882 13 I HA 0.365 4.535 4.170 0.000 0.000 0.286 13 I C 0.782 176.896 176.117 -0.005 0.000 1.139 13 I CA 0.028 61.305 61.300 -0.038 0.000 1.379 13 I CB 1.052 38.964 38.000 -0.147 0.000 1.410 13 I HN 0.811 nan 8.210 nan 0.000 0.594 14 T N 3.737 118.301 114.554 0.018 0.000 2.949 14 T HA 0.247 4.598 4.350 0.000 0.000 0.287 14 T C 0.644 175.359 174.700 0.025 0.000 1.034 14 T CA -0.815 61.300 62.100 0.025 0.000 1.018 14 T CB 1.530 70.419 68.868 0.036 0.000 1.135 14 T HN 0.581 nan 8.240 nan 0.000 0.532 15 L N 1.694 122.931 121.223 0.023 0.000 2.017 15 L HA 0.119 4.459 4.340 0.000 0.000 0.208 15 L C 2.761 179.655 176.870 0.041 0.000 1.073 15 L CA 2.512 57.369 54.840 0.028 0.000 0.745 15 L CB -1.655 40.417 42.059 0.022 0.000 0.894 15 L HN 0.948 nan 8.230 nan 0.000 0.432 16 A N -0.046 122.796 122.820 0.037 0.000 1.870 16 A HA -0.317 4.003 4.320 0.000 0.000 0.219 16 A C 2.494 180.111 177.584 0.055 0.000 1.224 16 A CA 3.023 55.083 52.037 0.038 0.000 0.650 16 A CB -1.560 17.458 19.000 0.029 0.000 0.836 16 A HN 0.651 nan 8.150 nan 0.000 0.454 17 A N -0.671 122.193 122.820 0.073 0.000 1.902 17 A HA 0.138 4.458 4.320 0.000 0.000 0.217 17 A C 2.570 180.237 177.584 0.138 0.000 1.181 17 A CA 2.504 54.615 52.037 0.124 0.000 0.623 17 A CB -1.214 17.907 19.000 0.201 0.000 0.818 17 A HN 1.338 nan 8.150 nan 0.000 0.443 18 A N -0.783 122.103 122.820 0.109 0.000 1.892 18 A HA -0.304 4.016 4.320 0.000 0.000 0.218 18 A C 2.143 179.835 177.584 0.181 0.000 1.188 18 A CA 2.011 54.131 52.037 0.139 0.000 0.631 18 A CB -0.703 18.336 19.000 0.065 0.000 0.822 18 A HN 0.657 nan 8.150 nan 0.000 0.447 19 Q N -1.295 118.573 119.800 0.114 0.000 2.124 19 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 19 Q C 2.413 178.460 176.000 0.078 0.000 0.977 19 Q CA 1.505 57.364 55.803 0.095 0.000 0.850 19 Q CB -0.111 28.663 28.738 0.059 0.000 0.901 19 Q HN 0.645 nan 8.270 nan 0.000 0.429 20 Q N -0.058 119.784 119.800 0.069 0.000 2.049 20 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 20 Q C 2.016 178.028 176.000 0.019 0.000 0.971 20 Q CA 1.336 57.162 55.803 0.038 0.000 0.833 20 Q CB -0.233 28.526 28.738 0.034 0.000 0.896 20 Q HN 0.503 nan 8.270 nan 0.000 0.434 21 M N 0.232 119.868 119.600 0.061 0.000 2.358 21 M HA -0.061 4.419 4.480 0.000 0.000 0.264 21 M C 2.176 178.300 176.300 -0.294 0.000 1.064 21 M CA 1.341 56.624 55.300 -0.028 0.000 1.093 21 M CB -0.448 32.234 32.600 0.138 0.000 1.401 21 M HN 0.102 nan 8.290 nan 0.000 0.440 22 A N 0.740 123.517 122.820 -0.072 0.000 1.933 22 A HA -0.000 4.320 4.320 0.000 0.000 0.218 22 A C 2.432 179.913 177.584 -0.173 0.000 1.175 22 A CA 1.926 53.884 52.037 -0.131 0.000 0.628 22 A CB -0.750 18.351 19.000 0.169 0.000 0.814 22 A HN 0.505 nan 8.150 nan 0.000 0.444 23 A N -0.513 122.247 122.820 -0.100 0.000 1.975 23 A HA 0.373 4.693 4.320 0.000 0.000 0.215 23 A C 2.435 179.955 177.584 -0.107 0.000 1.170 23 A CA 1.482 53.472 52.037 -0.077 0.000 0.656 23 A CB -0.845 18.132 19.000 -0.038 0.000 0.821 23 A HN 0.891 nan 8.150 nan 0.000 0.449 24 A N -0.132 122.608 122.820 -0.132 0.000 1.841 24 A HA -0.071 4.249 4.320 0.000 0.000 0.216 24 A C 2.184 179.666 177.584 -0.171 0.000 1.199 24 A CA 1.947 53.906 52.037 -0.130 0.000 0.621 24 A CB -1.237 17.690 19.000 -0.122 0.000 0.835 24 A HN 0.416 nan 8.150 nan 0.000 0.445 25 V N 0.195 119.933 119.914 -0.293 0.000 2.278 25 V HA -0.323 3.797 4.120 0.000 0.000 0.251 25 V C 2.545 178.522 176.094 -0.195 0.000 1.062 25 V CA 2.506 64.615 62.300 -0.319 0.000 1.038 25 V CB -0.773 30.651 31.823 -0.664 0.000 0.646 25 V HN 0.735 nan 8.190 nan 0.000 0.447 26 E N -0.675 119.422 120.200 -0.170 0.000 2.204 26 E HA -0.232 4.118 4.350 0.000 0.000 0.194 26 E C 2.285 178.841 176.600 -0.073 0.000 0.989 26 E CA 1.033 57.376 56.400 -0.096 0.000 0.824 26 E CB 0.037 29.696 29.700 -0.068 0.000 0.756 26 E HN 0.527 nan 8.360 nan 0.000 0.477 27 K N 0.148 120.501 120.400 -0.079 0.000 2.202 27 K HA -0.081 4.239 4.320 0.000 0.000 0.201 27 K C 2.041 178.608 176.600 -0.055 0.000 1.051 27 K CA 0.560 56.813 56.287 -0.058 0.000 0.977 27 K CB 0.190 32.657 32.500 -0.053 0.000 0.792 27 K HN -0.170 nan 8.250 nan 0.000 0.469 28 K N 0.975 121.334 120.400 -0.068 0.000 2.062 28 K HA 0.019 4.339 4.320 0.000 0.000 0.205 28 K C 1.695 178.264 176.600 -0.052 0.000 1.051 28 K CA 1.384 57.636 56.287 -0.058 0.000 0.941 28 K CB -0.231 32.230 32.500 -0.065 0.000 0.719 28 K HN 0.144 nan 8.250 nan 0.000 0.440 29 A N -0.297 122.486 122.820 -0.062 0.000 1.933 29 A HA -0.151 4.169 4.320 0.000 0.000 0.218 29 A C 2.300 179.857 177.584 -0.045 0.000 1.175 29 A CA 2.238 54.243 52.037 -0.053 0.000 0.628 29 A CB -1.169 17.797 19.000 -0.058 0.000 0.814 29 A HN 0.421 nan 8.150 nan 0.000 0.444 30 T N 0.340 114.868 114.554 -0.044 0.000 2.746 30 T HA -0.139 4.211 4.350 0.000 0.000 0.267 30 T C 1.751 176.433 174.700 -0.030 0.000 1.039 30 T CA 1.783 63.861 62.100 -0.036 0.000 1.142 30 T CB -0.282 68.566 68.868 -0.033 0.000 0.866 30 T HN 0.895 nan 8.240 nan 0.000 0.444 31 E N 1.154 121.336 120.200 -0.030 0.000 2.371 31 E HA 0.027 4.377 4.350 0.000 0.000 0.194 31 E C 1.750 178.336 176.600 -0.023 0.000 1.012 31 E CA 0.529 56.914 56.400 -0.024 0.000 0.860 31 E CB -0.508 29.178 29.700 -0.024 0.000 0.811 31 E HN 0.678 nan 8.360 nan 0.000 0.502 32 I N -1.454 119.100 120.570 -0.026 0.000 3.810 32 I HA 0.276 4.446 4.170 0.000 0.000 0.322 32 I C -0.447 175.654 176.117 -0.026 0.000 1.288 32 I CA -0.467 60.819 61.300 -0.023 0.000 1.143 32 I CB -0.735 37.252 38.000 -0.023 0.000 1.012 32 I HN -0.100 nan 8.210 nan 0.000 0.423 33 N N 0.312 118.995 118.700 -0.028 0.000 2.756 33 N HA -0.144 4.596 4.740 0.000 0.000 0.248 33 N C -0.635 174.852 175.510 -0.039 0.000 1.062 33 N CA 0.601 53.634 53.050 -0.029 0.000 0.696 33 N CB -0.623 37.851 38.487 -0.021 0.000 0.946 33 N HN 0.410 nan 8.380 nan 0.000 0.548 34 V N -0.064 119.821 119.914 -0.049 0.000 2.925 34 V HA 0.839 4.960 4.120 0.000 0.000 0.311 34 V C -1.115 174.930 176.094 -0.082 0.000 1.104 34 V CA -0.302 61.955 62.300 -0.071 0.000 0.954 34 V CB 2.076 33.860 31.823 -0.066 0.000 1.022 34 V HN 0.188 nan 8.190 nan 0.000 0.427 35 A N 5.423 128.171 122.820 -0.120 0.000 2.271 35 A HA 0.825 5.145 4.320 0.000 0.000 0.317 35 A C -0.597 176.907 177.584 -0.134 0.000 1.245 35 A CA -0.171 51.798 52.037 -0.114 0.000 0.857 35 A CB 1.117 20.046 19.000 -0.118 0.000 1.175 35 A HN 1.713 nan 8.150 nan 0.000 0.512 36 V N 0.986 120.859 119.914 -0.069 0.000 2.960 36 V HA 0.825 4.945 4.120 0.000 0.000 0.315 36 V C -0.139 175.969 176.094 0.023 0.000 1.087 36 V CA -0.881 61.400 62.300 -0.032 0.000 0.982 36 V CB 1.456 33.282 31.823 0.005 0.000 1.039 36 V HN 0.602 nan 8.190 nan 0.000 0.437 37 V N 2.868 122.815 119.914 0.055 0.000 2.583 37 V HA 0.425 4.545 4.120 0.000 0.000 0.287 37 V C -0.268 175.935 176.094 0.182 0.000 1.051 37 V CA -0.017 62.342 62.300 0.099 0.000 1.010 37 V CB 0.842 32.711 31.823 0.078 0.000 0.988 37 V HN 0.813 nan 8.190 nan 0.000 0.478 38 F N 3.250 123.205 119.950 0.009 0.000 2.482 38 F HA 0.735 5.262 4.527 0.000 0.000 0.331 38 F C 0.128 175.936 175.800 0.013 0.000 1.115 38 F CA -0.291 57.715 58.000 0.010 0.000 0.955 38 F CB 1.954 40.957 39.000 0.005 0.000 1.136 38 F HN 0.494 nan 8.300 nan 0.000 0.452 39 S N 3.518 118.827 115.700 -0.652 0.000 2.570 39 S HA 0.855 5.325 4.470 0.000 0.000 0.286 39 S C -1.452 172.643 174.600 -0.842 0.000 1.099 39 S CA -0.762 57.095 58.200 -0.572 0.000 0.913 39 S CB 2.139 65.194 63.200 -0.243 0.000 1.085 39 S HN 0.450 nan 8.310 nan 0.000 0.480 40 V N 2.208 121.809 119.914 -0.522 0.000 2.686 40 V HA 0.606 4.727 4.120 0.000 0.000 0.306 40 V C -0.460 175.528 176.094 -0.177 0.000 1.065 40 V CA -0.843 61.242 62.300 -0.358 0.000 0.894 40 V CB 1.744 33.404 31.823 -0.271 0.000 1.004 40 V HN 0.808 nan 8.190 nan 0.000 0.424 41 V N 0.493 120.334 119.914 -0.122 0.000 2.630 41 V HA 0.795 4.915 4.120 0.000 0.000 0.305 41 V C -0.032 176.027 176.094 -0.059 0.000 1.046 41 V CA -0.692 61.576 62.300 -0.054 0.000 0.934 41 V CB 1.706 33.533 31.823 0.006 0.000 1.003 41 V HN 0.917 nan 8.190 nan 0.000 0.451 42 D N 2.877 123.257 120.400 -0.032 0.000 2.380 42 D HA 0.098 4.738 4.640 0.000 0.000 0.254 42 D C 1.250 177.530 176.300 -0.033 0.000 1.288 42 D CA -0.412 53.568 54.000 -0.032 0.000 1.008 42 D CB 0.380 41.171 40.800 -0.014 0.000 1.099 42 D HN 0.550 nan 8.370 nan 0.000 0.537 43 R N -0.401 120.082 120.500 -0.028 0.000 2.152 43 R HA -0.074 4.266 4.340 0.000 0.000 0.232 43 R C 1.711 177.992 176.300 -0.032 0.000 1.117 43 R CA 1.433 57.514 56.100 -0.032 0.000 0.981 43 R CB -1.001 29.291 30.300 -0.013 0.000 0.870 43 R HN 0.688 nan 8.270 nan 0.000 0.451 44 G N -1.219 107.575 108.800 -0.010 0.000 2.985 44 G HA2 0.151 4.111 3.960 0.000 0.000 0.209 44 G HA3 0.151 4.111 3.960 0.000 0.000 0.209 44 G C 0.809 175.727 174.900 0.030 0.000 1.165 44 G CA 0.411 45.514 45.100 0.005 0.000 0.776 44 G HN 0.536 nan 8.290 nan 0.000 0.541 45 G N -0.276 108.535 108.800 0.019 0.000 2.157 45 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 45 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 45 G C 0.073 175.089 174.900 0.194 0.000 0.982 45 G CA -0.191 44.971 45.100 0.103 0.000 0.650 45 G HN 0.429 nan 8.290 nan 0.000 0.527 46 N N 1.312 120.066 118.700 0.091 0.000 2.455 46 N HA 0.391 5.131 4.740 0.000 0.000 0.280 46 N C 0.300 175.827 175.510 0.029 0.000 1.055 46 N CA 0.112 53.201 53.050 0.064 0.000 0.961 46 N CB 1.032 39.543 38.487 0.040 0.000 1.121 46 N HN 0.161 nan 8.380 nan 0.000 0.476 47 T N 2.565 117.130 114.554 0.017 0.000 2.822 47 T HA 0.028 4.379 4.350 0.000 0.000 0.288 47 T C 1.773 176.463 174.700 -0.017 0.000 0.991 47 T CA 0.254 62.348 62.100 -0.009 0.000 1.176 47 T CB 0.409 69.266 68.868 -0.018 0.000 0.951 47 T HN 0.316 nan 8.240 nan 0.000 0.526 48 L N 2.662 123.865 121.223 -0.033 0.000 2.265 48 L HA 0.458 4.798 4.340 0.000 0.000 0.195 48 L C 0.612 177.465 176.870 -0.029 0.000 1.083 48 L CA 0.413 55.237 54.840 -0.027 0.000 0.798 48 L CB 0.112 42.153 42.059 -0.031 0.000 0.989 48 L HN 0.443 nan 8.230 nan 0.000 0.472 49 L N -0.039 121.150 121.223 -0.057 0.000 2.408 49 L HA 0.567 4.907 4.340 0.000 0.000 0.268 49 L C -1.458 175.363 176.870 -0.081 0.000 0.986 49 L CA -0.307 54.505 54.840 -0.046 0.000 0.820 49 L CB 2.564 44.611 42.059 -0.020 0.000 1.303 49 L HN -0.092 nan 8.230 nan 0.000 0.411 50 I N 4.031 124.579 120.570 -0.037 0.000 2.499 50 I HA 0.422 4.592 4.170 0.000 0.000 0.288 50 I C -1.025 175.106 176.117 0.023 0.000 1.048 50 I CA -0.382 60.901 61.300 -0.028 0.000 1.062 50 I CB 2.016 40.003 38.000 -0.022 0.000 1.238 50 I HN 0.575 nan 8.210 nan 0.000 0.426 51 Q N 6.693 126.532 119.800 0.064 0.000 2.275 51 Q HA 0.451 4.791 4.340 0.000 0.000 0.266 51 Q C -1.197 174.857 176.000 0.091 0.000 1.002 51 Q CA -0.843 55.014 55.803 0.091 0.000 0.761 51 Q CB 2.151 30.973 28.738 0.141 0.000 1.255 51 Q HN 0.609 nan 8.270 nan 0.000 0.446 52 R N 4.972 125.508 120.500 0.059 0.000 2.310 52 R HA 0.393 4.733 4.340 0.000 0.000 0.324 52 R C -0.555 175.764 176.300 0.032 0.000 0.955 52 R CA -0.380 55.749 56.100 0.048 0.000 0.830 52 R CB 0.826 31.151 30.300 0.042 0.000 1.154 52 R HN 0.689 nan 8.270 nan 0.000 0.458 53 M N 3.323 122.935 119.600 0.021 0.000 2.250 53 M HA -0.062 4.418 4.480 0.000 0.000 0.337 53 M C 0.696 176.995 176.300 -0.002 0.000 1.161 53 M CA 0.540 55.841 55.300 0.002 0.000 1.088 53 M CB 0.636 33.226 32.600 -0.017 0.000 1.639 53 M HN 0.601 nan 8.290 nan 0.000 0.447 54 D N 1.302 121.702 120.400 -0.001 0.000 2.269 54 D HA -0.108 4.532 4.640 0.000 0.000 0.208 54 D C 1.010 177.313 176.300 0.005 0.000 0.963 54 D CA 1.180 55.184 54.000 0.006 0.000 0.864 54 D CB 0.195 40.998 40.800 0.006 0.000 0.936 54 D HN 0.547 nan 8.370 nan 0.000 0.505 55 E N 0.375 120.567 120.200 -0.013 0.000 2.474 55 E HA 0.176 4.526 4.350 0.000 0.000 0.195 55 E C 0.570 177.132 176.600 -0.064 0.000 1.039 55 E CA -0.134 56.252 56.400 -0.022 0.000 0.881 55 E CB 0.381 30.058 29.700 -0.037 0.000 0.970 55 E HN 0.108 nan 8.360 nan 0.000 0.486 56 A N 0.816 123.592 122.820 -0.073 0.000 2.366 56 A HA 0.322 4.642 4.320 0.000 0.000 0.249 56 A C -0.267 177.312 177.584 -0.007 0.000 1.084 56 A CA -0.395 51.556 52.037 -0.145 0.000 0.794 56 A CB -0.005 18.942 19.000 -0.088 0.000 1.034 56 A HN -0.050 nan 8.150 nan 0.000 0.491 57 F N 1.249 121.215 119.950 0.027 0.000 2.543 57 F HA 0.180 4.708 4.527 0.000 0.000 0.375 57 F C 1.825 177.641 175.800 0.026 0.000 1.075 57 F CA -0.139 57.875 58.000 0.024 0.000 1.225 57 F CB 0.156 39.171 39.000 0.026 0.000 1.099 57 F HN 0.398 nan 8.300 nan 0.000 0.561 58 V N 0.164 120.205 119.914 0.212 0.000 2.594 58 V HA -0.226 3.894 4.120 0.000 0.000 0.253 58 V C 1.736 177.896 176.094 0.110 0.000 1.069 58 V CA 1.812 64.185 62.300 0.121 0.000 1.082 58 V CB -1.302 30.568 31.823 0.078 0.000 0.680 58 V HN 0.745 nan 8.190 nan 0.000 0.469 59 S N 1.097 116.871 115.700 0.124 0.000 2.440 59 S HA -0.176 4.294 4.470 0.000 0.000 0.240 59 S C 1.871 176.549 174.600 0.131 0.000 1.014 59 S CA 1.654 59.913 58.200 0.100 0.000 0.980 59 S CB -0.710 62.526 63.200 0.062 0.000 0.775 59 S HN 0.676 nan 8.310 nan 0.000 0.499 60 S N 0.663 116.469 115.700 0.176 0.000 2.603 60 S HA 0.070 4.540 4.470 0.000 0.000 0.220 60 S C 1.802 176.464 174.600 0.105 0.000 0.967 60 S CA 0.420 58.718 58.200 0.162 0.000 0.920 60 S CB -0.562 62.749 63.200 0.184 0.000 0.773 60 S HN 0.741 nan 8.310 nan 0.000 0.529 61 C N 1.227 120.574 119.300 0.079 0.000 2.476 61 C HA -0.015 4.445 4.460 0.000 0.000 0.278 61 C C 2.447 177.455 174.990 0.029 0.000 1.274 61 C CA 0.103 59.149 59.018 0.048 0.000 1.713 61 C CB -1.231 26.530 27.740 0.035 0.000 2.039 61 C HN 0.465 nan 8.230 nan 0.000 0.484 62 D N 1.188 121.604 120.400 0.027 0.000 2.087 62 D HA -0.098 4.542 4.640 0.000 0.000 0.192 62 D C 1.907 178.217 176.300 0.018 0.000 0.993 62 D CA 1.192 55.197 54.000 0.007 0.000 0.828 62 D CB -0.363 40.440 40.800 0.005 0.000 0.968 62 D HN 0.450 nan 8.370 nan 0.000 0.448 63 I N 0.170 120.773 120.570 0.054 0.000 2.113 63 I HA -0.359 3.811 4.170 0.000 0.000 0.242 63 I C 2.544 178.692 176.117 0.051 0.000 1.064 63 I CA 1.611 62.955 61.300 0.073 0.000 1.320 63 I CB -0.540 37.554 38.000 0.157 0.000 1.028 63 I HN 0.038 nan 8.210 nan 0.000 0.406 64 S N 0.863 116.598 115.700 0.059 0.000 2.356 64 S HA -0.208 4.262 4.470 0.000 0.000 0.223 64 S C 2.073 176.672 174.600 -0.003 0.000 1.032 64 S CA 1.454 59.678 58.200 0.039 0.000 1.005 64 S CB -0.479 62.749 63.200 0.047 0.000 0.867 64 S HN 0.324 nan 8.310 nan 0.000 0.449 65 L N 2.910 124.127 121.223 -0.010 0.000 1.990 65 L HA -0.106 4.235 4.340 0.000 0.000 0.213 65 L C 2.001 178.889 176.870 0.031 0.000 1.072 65 L CA 2.181 57.012 54.840 -0.016 0.000 0.755 65 L CB -1.117 40.926 42.059 -0.027 0.000 0.889 65 L HN 0.338 nan 8.230 nan 0.000 0.432 66 N N -0.369 118.348 118.700 0.027 0.000 2.309 66 N HA -0.147 4.593 4.740 0.000 0.000 0.182 66 N C 1.717 177.297 175.510 0.116 0.000 1.018 66 N CA 0.996 54.096 53.050 0.083 0.000 0.876 66 N CB -0.159 38.335 38.487 0.012 0.000 0.972 66 N HN 0.473 nan 8.380 nan 0.000 0.434 67 K N 0.937 121.356 120.400 0.032 0.000 2.097 67 K HA -0.012 4.308 4.320 0.000 0.000 0.206 67 K C 2.070 178.681 176.600 0.019 0.000 1.049 67 K CA 1.257 57.545 56.287 0.002 0.000 0.933 67 K CB -0.051 32.443 32.500 -0.011 0.000 0.717 67 K HN 0.114 nan 8.250 nan 0.000 0.442 68 A N 0.613 123.446 122.820 0.021 0.000 1.873 68 A HA -0.183 4.137 4.320 0.000 0.000 0.215 68 A C 1.945 179.547 177.584 0.030 0.000 1.186 68 A CA 1.202 53.233 52.037 -0.010 0.000 0.616 68 A CB -0.978 17.983 19.000 -0.064 0.000 0.823 68 A HN 0.604 nan 8.150 nan 0.000 0.442 69 W N 1.251 122.502 121.300 -0.082 0.000 2.363 69 W HA -0.165 4.495 4.660 0.000 0.000 0.296 69 W C 2.296 178.778 176.519 -0.063 0.000 1.212 69 W CA 1.975 59.279 57.345 -0.069 0.000 1.260 69 W CB -0.101 29.322 29.460 -0.062 0.000 1.131 69 W HN 0.284 nan 8.180 nan 0.000 0.530 70 S N 0.349 116.097 115.700 0.081 0.000 2.355 70 S HA -0.147 4.323 4.470 0.000 0.000 0.222 70 S C 2.049 176.528 174.600 -0.202 0.000 1.031 70 S CA 1.420 59.556 58.200 -0.107 0.000 0.993 70 S CB -1.013 62.208 63.200 0.036 0.000 0.859 70 S HN 0.386 nan 8.310 nan 0.000 0.453 71 A N 0.116 122.863 122.820 -0.121 0.000 1.940 71 A HA -0.208 4.112 4.320 0.000 0.000 0.219 71 A C 2.428 179.915 177.584 -0.163 0.000 1.176 71 A CA 1.777 53.746 52.037 -0.113 0.000 0.631 71 A CB -1.271 17.694 19.000 -0.059 0.000 0.814 71 A HN 0.638 nan 8.150 nan 0.000 0.446 72 C N -1.498 117.672 119.300 -0.217 0.000 2.486 72 C HA 0.058 4.518 4.460 0.000 0.000 0.279 72 C C 3.152 177.947 174.990 -0.325 0.000 1.302 72 C CA 1.420 60.296 59.018 -0.237 0.000 1.720 72 C CB -0.855 26.749 27.740 -0.227 0.000 2.030 72 C HN 0.615 nan 8.230 nan 0.000 0.490 73 S N 0.146 115.522 115.700 -0.540 0.000 2.345 73 S HA 0.008 4.479 4.470 0.000 0.000 0.219 73 S C 1.535 175.911 174.600 -0.373 0.000 1.031 73 S CA 1.541 59.366 58.200 -0.624 0.000 0.984 73 S CB -0.336 62.103 63.200 -1.268 0.000 0.874 73 S HN 0.649 nan 8.310 nan 0.000 0.451 74 L N 0.834 121.866 121.223 -0.318 0.000 2.591 74 L HA 0.333 4.674 4.340 0.000 0.000 0.228 74 L C 0.724 177.507 176.870 -0.145 0.000 1.133 74 L CA 0.216 54.939 54.840 -0.194 0.000 0.880 74 L CB -0.358 41.606 42.059 -0.158 0.000 1.033 74 L HN 0.240 nan 8.230 nan 0.000 0.450 75 K N 0.699 121.008 120.400 -0.151 0.000 3.117 75 K HA -0.228 4.092 4.320 0.000 0.000 0.269 75 K C -0.145 176.404 176.600 -0.085 0.000 1.098 75 K CA 0.776 56.998 56.287 -0.109 0.000 0.785 75 K CB -1.554 30.892 32.500 -0.090 0.000 1.242 75 K HN 0.691 nan 8.250 nan 0.000 0.491 76 Q N -2.016 117.729 119.800 -0.092 0.000 2.738 76 Q HA 0.521 4.861 4.340 0.000 0.000 0.301 76 Q C -0.313 175.638 176.000 -0.082 0.000 0.901 76 Q CA -0.892 54.860 55.803 -0.085 0.000 0.756 76 Q CB 0.857 29.532 28.738 -0.105 0.000 1.463 76 Q HN 0.083 nan 8.270 nan 0.000 0.432 77 G N 0.125 108.869 108.800 -0.093 0.000 2.441 77 G HA2 0.267 4.227 3.960 0.000 0.000 0.243 77 G HA3 0.267 4.227 3.960 0.000 0.000 0.243 77 G C 0.984 175.834 174.900 -0.084 0.000 1.281 77 G CA 0.222 45.312 45.100 -0.017 0.000 0.854 77 G HN 0.744 nan 8.290 nan 0.000 0.560 78 T N -0.975 113.592 114.554 0.022 0.000 2.946 78 T HA -0.236 4.114 4.350 0.000 0.000 0.271 78 T C 1.808 176.526 174.700 0.030 0.000 1.104 78 T CA 1.827 63.920 62.100 -0.012 0.000 1.114 78 T CB -0.411 68.428 68.868 -0.048 0.000 0.867 78 T HN 0.798 nan 8.240 nan 0.000 0.513 79 H N 0.792 119.872 119.070 0.017 0.000 2.529 79 H HA 0.207 4.763 4.556 0.000 0.000 0.277 79 H C 1.377 176.725 175.328 0.033 0.000 0.999 79 H CA 0.947 57.021 56.048 0.044 0.000 1.256 79 H CB -0.301 29.492 29.762 0.052 0.000 1.402 79 H HN 0.526 nan 8.280 nan 0.000 0.566 80 E N 1.065 121.008 120.200 -0.428 0.000 2.478 80 E HA 0.077 4.427 4.350 0.000 0.000 0.194 80 E C 1.880 178.403 176.600 -0.128 0.000 1.045 80 E CA 0.435 56.644 56.400 -0.318 0.000 0.868 80 E CB 0.315 29.789 29.700 -0.376 0.000 0.885 80 E HN 0.684 nan 8.360 nan 0.000 0.505 81 I N -3.023 117.498 120.570 -0.081 0.000 3.941 81 I HA 0.112 4.282 4.170 0.000 0.000 0.321 81 I C 1.590 177.714 176.117 0.012 0.000 1.284 81 I CA 0.122 61.402 61.300 -0.033 0.000 1.226 81 I CB -0.126 37.852 38.000 -0.036 0.000 1.045 81 I HN -0.183 nan 8.210 nan 0.000 0.420 82 T N 2.255 116.829 114.554 0.034 0.000 2.653 82 T HA -0.215 4.135 4.350 0.000 0.000 0.268 82 T C 2.090 176.829 174.700 0.064 0.000 1.035 82 T CA 2.514 64.659 62.100 0.075 0.000 1.154 82 T CB -0.579 68.353 68.868 0.107 0.000 0.862 82 T HN 0.670 nan 8.240 nan 0.000 0.441 83 S N 2.050 117.777 115.700 0.045 0.000 2.423 83 S HA 0.116 4.586 4.470 0.000 0.000 0.231 83 S C 2.347 176.968 174.600 0.035 0.000 1.014 83 S CA 0.707 58.929 58.200 0.037 0.000 0.965 83 S CB -0.531 62.684 63.200 0.026 0.000 0.785 83 S HN 0.586 nan 8.310 nan 0.000 0.495 84 A N 1.378 124.219 122.820 0.034 0.000 2.119 84 A HA 0.260 4.581 4.320 0.000 0.000 0.216 84 A C 2.113 179.739 177.584 0.070 0.000 1.152 84 A CA 0.991 53.051 52.037 0.038 0.000 0.708 84 A CB -0.528 18.485 19.000 0.022 0.000 0.805 84 A HN 0.970 nan 8.150 nan 0.000 0.460 85 V N -3.465 116.502 119.914 0.089 0.000 3.578 85 V HA 0.179 4.299 4.120 0.000 0.000 0.290 85 V C 0.008 176.235 176.094 0.220 0.000 1.376 85 V CA -0.483 61.906 62.300 0.149 0.000 1.083 85 V CB -0.538 31.355 31.823 0.116 0.000 0.911 85 V HN 0.323 nan 8.190 nan 0.000 0.433 86 Q N 2.013 121.884 119.800 0.118 0.000 2.392 86 Q HA 0.327 4.667 4.340 0.000 0.000 0.262 86 Q C -2.431 173.493 176.000 -0.127 0.000 1.003 86 Q CA -2.034 53.794 55.803 0.041 0.000 0.888 86 Q CB 0.036 28.773 28.738 -0.001 0.000 1.260 86 Q HN 0.274 nan 8.270 nan 0.000 0.435 87 P HA -0.112 nan 4.420 nan 0.000 0.263 87 P C 0.739 177.751 177.300 -0.480 0.000 1.168 87 P CA 1.584 64.089 63.100 -0.992 0.000 0.759 87 P CB 0.205 31.549 31.700 -0.594 0.000 0.782 88 G N 0.983 109.529 108.800 -0.423 0.000 2.234 88 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 88 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 88 G C 0.176 175.034 174.900 -0.070 0.000 0.987 88 G CA -0.122 44.878 45.100 -0.166 0.000 0.625 88 G HN 0.541 nan 8.290 nan 0.000 0.532 89 Q N 0.423 120.197 119.800 -0.044 0.000 2.199 89 Q HA 0.622 4.962 4.340 0.000 0.000 0.232 89 Q C 1.885 177.924 176.000 0.065 0.000 0.969 89 Q CA 0.262 56.076 55.803 0.018 0.000 0.925 89 Q CB 1.195 29.950 28.738 0.027 0.000 1.198 89 Q HN 0.537 nan 8.270 nan 0.000 0.494 90 S N 0.146 115.877 115.700 0.051 0.000 2.365 90 S HA -0.163 4.307 4.470 0.000 0.000 0.225 90 S C 1.419 176.063 174.600 0.074 0.000 1.039 90 S CA 1.368 59.600 58.200 0.053 0.000 1.033 90 S CB -0.258 62.960 63.200 0.031 0.000 0.887 90 S HN 0.553 nan 8.310 nan 0.000 0.447 91 L N 0.639 121.909 121.223 0.077 0.000 2.728 91 L HA 0.361 4.702 4.340 0.000 0.000 0.235 91 L C 0.225 177.163 176.870 0.113 0.000 1.197 91 L CA -0.588 54.294 54.840 0.071 0.000 0.992 91 L CB -0.465 41.619 42.059 0.041 0.000 1.263 91 L HN 0.274 nan 8.230 nan 0.000 0.484 92 Y N 1.603 121.910 120.300 0.011 0.000 2.802 92 Y HA 0.198 4.748 4.550 0.000 0.000 0.333 92 Y C 1.305 177.214 175.900 0.015 0.000 1.244 92 Y CA 0.804 58.913 58.100 0.015 0.000 1.558 92 Y CB 0.193 38.661 38.460 0.014 0.000 1.233 92 Y HN 0.310 nan 8.280 nan 0.000 0.547 93 G N 4.193 112.774 108.800 -0.366 0.000 2.179 93 G HA2 -0.317 3.644 3.960 0.000 0.000 0.220 93 G HA3 -0.317 3.644 3.960 0.000 0.000 0.220 93 G C 0.689 175.505 174.900 -0.140 0.000 0.990 93 G CA 0.171 45.055 45.100 -0.359 0.000 0.646 93 G HN 0.764 nan 8.290 nan 0.000 0.517 94 L N 1.577 122.764 121.223 -0.061 0.000 2.187 94 L HA -0.044 4.296 4.340 0.000 0.000 0.213 94 L C 2.877 179.741 176.870 -0.011 0.000 1.100 94 L CA 3.063 57.892 54.840 -0.019 0.000 0.765 94 L CB -0.322 41.741 42.059 0.007 0.000 0.904 94 L HN 0.638 nan 8.230 nan 0.000 0.437 95 Q N -1.235 118.554 119.800 -0.018 0.000 2.472 95 Q HA -0.110 4.230 4.340 0.000 0.000 0.208 95 Q C 1.787 177.778 176.000 -0.015 0.000 0.958 95 Q CA 1.161 56.963 55.803 -0.001 0.000 0.932 95 Q CB -0.323 28.427 28.738 0.020 0.000 1.007 95 Q HN 0.560 nan 8.270 nan 0.000 0.508 96 L N 1.645 122.843 121.223 -0.042 0.000 2.513 96 L HA 0.109 4.449 4.340 0.000 0.000 0.222 96 L C 1.424 178.277 176.870 -0.030 0.000 1.096 96 L CA 0.467 55.280 54.840 -0.045 0.000 0.857 96 L CB 0.206 42.219 42.059 -0.077 0.000 1.026 96 L HN 0.190 nan 8.230 nan 0.000 0.469 97 T N -3.147 111.397 114.554 -0.015 0.000 2.788 97 T HA 0.121 4.471 4.350 0.000 0.000 0.280 97 T C 0.793 175.503 174.700 0.017 0.000 0.984 97 T CA -0.416 61.685 62.100 0.002 0.000 0.972 97 T CB 0.771 69.648 68.868 0.014 0.000 1.039 97 T HN 0.273 nan 8.240 nan 0.000 0.530 98 N N 1.089 119.803 118.700 0.024 0.000 2.727 98 N HA -0.205 4.535 4.740 0.000 0.000 0.249 98 N C -0.260 175.201 175.510 -0.082 0.000 1.048 98 N CA 1.041 54.097 53.050 0.010 0.000 0.714 98 N CB -0.923 37.646 38.487 0.137 0.000 0.959 98 N HN 0.781 nan 8.380 nan 0.000 0.544 99 Q N -1.744 118.015 119.800 -0.068 0.000 2.480 99 Q HA -0.265 4.076 4.340 0.000 0.000 0.265 99 Q C 0.015 175.966 176.000 -0.082 0.000 1.072 99 Q CA 1.631 57.383 55.803 -0.085 0.000 1.018 99 Q CB -1.601 27.065 28.738 -0.121 0.000 1.433 99 Q HN 0.666 nan 8.270 nan 0.000 0.513 100 Q N -2.532 117.236 119.800 -0.053 0.000 2.475 100 Q HA -0.282 4.058 4.340 0.000 0.000 0.280 100 Q C 0.553 176.524 176.000 -0.048 0.000 1.234 100 Q CA 1.532 57.314 55.803 -0.034 0.000 0.873 100 Q CB -1.302 27.422 28.738 -0.024 0.000 1.256 100 Q HN 0.626 nan 8.270 nan 0.000 0.475 101 R N -0.293 120.158 120.500 -0.082 0.000 2.240 101 R HA 0.173 4.513 4.340 0.000 0.000 0.203 101 R C 0.316 176.673 176.300 0.095 0.000 1.011 101 R CA 0.300 56.329 56.100 -0.118 0.000 1.007 101 R CB 0.311 30.296 30.300 -0.526 0.000 0.911 101 R HN 0.356 nan 8.270 nan 0.000 0.468 102 I N 2.925 123.580 120.570 0.143 0.000 2.421 102 I HA 0.010 4.181 4.170 0.000 0.000 0.291 102 I C 0.087 176.210 176.117 0.009 0.000 1.089 102 I CA 0.010 61.398 61.300 0.146 0.000 1.354 102 I CB 0.532 38.604 38.000 0.121 0.000 1.413 102 I HN -0.108 nan 8.210 nan 0.000 0.513 103 I N 7.675 128.213 120.570 -0.052 0.000 2.440 103 I HA 0.185 4.355 4.170 0.000 0.000 0.294 103 I C 0.871 176.828 176.117 -0.267 0.000 0.995 103 I CA -0.179 60.969 61.300 -0.253 0.000 1.306 103 I CB 1.423 39.204 38.000 -0.366 0.000 1.407 103 I HN 0.596 nan 8.210 nan 0.000 0.501 104 I N 1.805 122.153 120.570 -0.370 0.000 4.102 104 I HA 0.304 4.474 4.170 0.000 0.000 0.325 104 I C -0.499 175.623 176.117 0.010 0.000 1.471 104 I CA -0.306 60.928 61.300 -0.109 0.000 1.133 104 I CB 0.048 38.065 38.000 0.027 0.000 1.184 104 I HN 0.273 nan 8.210 nan 0.000 0.451 105 F N 0.098 120.092 119.950 0.073 0.000 2.593 105 F HA 0.940 5.467 4.527 0.000 0.000 0.320 105 F C 0.787 176.646 175.800 0.100 0.000 1.060 105 F CA -1.561 56.489 58.000 0.083 0.000 0.940 105 F CB -0.033 39.010 39.000 0.071 0.000 1.268 105 F HN -0.080 nan 8.300 nan 0.000 0.475 106 G N -0.411 108.576 108.800 0.312 0.000 2.647 106 G HA2 0.397 4.357 3.960 0.000 0.000 0.234 106 G HA3 0.397 4.357 3.960 0.000 0.000 0.234 106 G C 0.685 175.701 174.900 0.194 0.000 1.252 106 G CA 0.041 45.278 45.100 0.229 0.000 0.846 106 G HN 1.871 nan 8.290 nan 0.000 0.589 107 G N -0.894 107.986 108.800 0.134 0.000 2.559 107 G HA2 0.318 4.278 3.960 0.000 0.000 0.202 107 G HA3 0.318 4.278 3.960 0.000 0.000 0.202 107 G C 0.376 175.333 174.900 0.095 0.000 0.992 107 G CA 0.298 45.469 45.100 0.118 0.000 0.764 107 G HN 1.644 nan 8.290 nan 0.000 0.525 108 G N 0.160 109.011 108.800 0.084 0.000 2.609 108 G HA2 0.692 4.653 3.960 0.000 0.000 0.308 108 G HA3 0.692 4.653 3.960 0.000 0.000 0.308 108 G C -0.884 174.058 174.900 0.071 0.000 1.369 108 G CA -0.627 44.505 45.100 0.053 0.000 0.958 108 G HN 0.459 nan 8.290 nan 0.000 0.499 109 L N 3.558 124.812 121.223 0.052 0.000 2.386 109 L HA 0.518 4.859 4.340 0.000 0.000 0.271 109 L C -2.168 174.700 176.870 -0.003 0.000 0.993 109 L CA -2.319 52.552 54.840 0.051 0.000 0.819 109 L CB 3.584 45.686 42.059 0.072 0.000 1.294 109 L HN 0.341 nan 8.230 nan 0.000 0.414 110 P HA 0.093 nan 4.420 nan 0.000 0.275 110 P C -0.843 176.422 177.300 -0.058 0.000 1.228 110 P CA -0.251 62.816 63.100 -0.054 0.000 0.786 110 P CB 1.419 33.086 31.700 -0.054 0.000 0.927 111 V N 4.668 124.513 119.914 -0.114 0.000 2.350 111 V HA 0.261 4.381 4.120 0.000 0.000 0.276 111 V C 0.617 176.649 176.094 -0.105 0.000 1.028 111 V CA -0.335 61.851 62.300 -0.189 0.000 0.860 111 V CB 0.556 32.123 31.823 -0.426 0.000 0.990 111 V HN 0.362 nan 8.190 nan 0.000 0.453 112 I N 6.134 126.709 120.570 0.008 0.000 2.328 112 I HA 0.415 4.585 4.170 0.000 0.000 0.287 112 I C -0.805 175.489 176.117 0.296 0.000 1.012 112 I CA -0.088 61.277 61.300 0.108 0.000 1.195 112 I CB 1.045 39.097 38.000 0.087 0.000 1.350 112 I HN 0.449 nan 8.210 nan 0.000 0.464 113 F N 6.869 126.870 119.950 0.086 0.000 2.507 113 F HA 0.444 4.971 4.527 0.000 0.000 0.328 113 F C 0.155 176.006 175.800 0.086 0.000 1.136 113 F CA -1.040 57.056 58.000 0.158 0.000 0.930 113 F CB 0.815 39.966 39.000 0.252 0.000 1.166 113 F HN 0.500 nan 8.300 nan 0.000 0.436 114 N N 4.565 123.147 118.700 -0.196 0.000 2.746 114 N HA -0.237 4.503 4.740 0.000 0.000 0.250 114 N C -0.374 175.093 175.510 -0.072 0.000 1.055 114 N CA 1.214 54.131 53.050 -0.223 0.000 0.699 114 N CB -1.324 36.972 38.487 -0.317 0.000 0.919 114 N HN 0.898 nan 8.380 nan 0.000 0.548 115 E N -1.286 118.900 120.200 -0.023 0.000 2.228 115 E HA -0.292 4.058 4.350 0.000 0.000 0.213 115 E C -0.109 176.493 176.600 0.005 0.000 1.282 115 E CA 1.082 57.480 56.400 -0.004 0.000 0.707 115 E CB -0.603 29.086 29.700 -0.018 0.000 1.150 115 E HN 0.649 nan 8.360 nan 0.000 0.362 116 Q N -0.456 119.361 119.800 0.028 0.000 2.503 116 Q HA 0.336 4.676 4.340 0.000 0.000 0.268 116 Q C -1.615 174.410 176.000 0.042 0.000 0.982 116 Q CA -0.624 55.196 55.803 0.029 0.000 0.907 116 Q CB 1.947 30.706 28.738 0.035 0.000 1.467 116 Q HN 0.063 nan 8.270 nan 0.000 0.394 117 V N 5.577 125.497 119.914 0.010 0.000 2.348 117 V HA 0.205 4.325 4.120 0.000 0.000 0.270 117 V C 0.937 177.019 176.094 -0.020 0.000 1.037 117 V CA 0.077 62.368 62.300 -0.015 0.000 0.872 117 V CB 0.719 32.515 31.823 -0.045 0.000 1.002 117 V HN 0.700 nan 8.190 nan 0.000 0.464 118 I N 2.290 122.845 120.570 -0.025 0.000 3.883 118 I HA 0.725 4.895 4.170 0.000 0.000 0.326 118 I C 0.753 176.826 176.117 -0.073 0.000 1.283 118 I CA 0.307 61.594 61.300 -0.023 0.000 1.161 118 I CB 0.079 38.093 38.000 0.022 0.000 1.012 118 I HN 0.641 nan 8.210 nan 0.000 0.421 119 G N 0.857 109.598 108.800 -0.098 0.000 2.352 119 G HA2 0.560 4.520 3.960 0.000 0.000 0.283 119 G HA3 0.560 4.520 3.960 0.000 0.000 0.283 119 G C -1.866 172.956 174.900 -0.130 0.000 1.308 119 G CA -0.212 44.819 45.100 -0.115 0.000 0.892 119 G HN 0.674 nan 8.290 nan 0.000 0.504 120 A N -1.719 121.024 122.820 -0.128 0.000 2.610 120 A HA 1.025 5.345 4.320 0.000 0.000 0.291 120 A C -0.441 177.068 177.584 -0.125 0.000 1.086 120 A CA 0.195 52.162 52.037 -0.116 0.000 0.677 120 A CB 1.231 20.169 19.000 -0.102 0.000 1.278 120 A HN 2.385 nan 8.150 nan 0.000 0.414 121 V N -1.825 118.034 119.914 -0.091 0.000 3.019 121 V HA 1.041 5.161 4.120 0.000 0.000 0.317 121 V C 0.054 176.106 176.094 -0.070 0.000 1.094 121 V CA -0.125 62.100 62.300 -0.125 0.000 1.000 121 V CB 1.649 33.515 31.823 0.072 0.000 1.060 121 V HN 2.112 nan 8.190 nan 0.000 0.443 122 G N 0.643 109.373 108.800 -0.118 0.000 2.753 122 G HA2 0.625 4.586 3.960 0.000 0.000 0.295 122 G HA3 0.625 4.586 3.960 0.000 0.000 0.295 122 G C -1.741 173.202 174.900 0.071 0.000 1.437 122 G CA -0.504 44.587 45.100 -0.014 0.000 1.094 122 G HN 1.033 nan 8.290 nan 0.000 0.540 123 V N 0.827 120.829 119.914 0.147 0.000 2.656 123 V HA 0.863 4.983 4.120 0.000 0.000 0.307 123 V C -0.099 176.080 176.094 0.143 0.000 1.051 123 V CA -0.694 61.721 62.300 0.191 0.000 0.893 123 V CB 1.909 33.853 31.823 0.201 0.000 0.999 123 V HN 0.886 nan 8.190 nan 0.000 0.426 124 S N 1.923 117.701 115.700 0.131 0.000 2.541 124 S HA 0.759 5.229 4.470 0.000 0.000 0.271 124 S C 0.331 174.985 174.600 0.089 0.000 1.133 124 S CA 0.564 58.847 58.200 0.139 0.000 0.876 124 S CB 1.764 65.061 63.200 0.161 0.000 1.105 124 S HN 1.908 nan 8.310 nan 0.000 0.470 125 G N 1.564 110.415 108.800 0.084 0.000 2.205 125 G HA2 0.011 3.972 3.960 0.000 0.000 0.180 125 G HA3 0.011 3.972 3.960 0.000 0.000 0.180 125 G C 0.507 175.316 174.900 -0.151 0.000 1.004 125 G CA 0.165 45.232 45.100 -0.054 0.000 0.670 125 G HN 1.209 nan 8.290 nan 0.000 0.496 126 G N -0.299 108.483 108.800 -0.029 0.000 2.671 126 G HA2 0.722 4.682 3.960 0.000 0.000 0.275 126 G HA3 0.722 4.682 3.960 0.000 0.000 0.275 126 G C 0.682 175.605 174.900 0.038 0.000 1.368 126 G CA 0.755 45.841 45.100 -0.022 0.000 1.044 126 G HN 1.300 nan 8.290 nan 0.000 0.543 127 T N -2.239 112.333 114.554 0.029 0.000 2.855 127 T HA 0.049 4.399 4.350 0.000 0.000 0.322 127 T C 1.524 176.250 174.700 0.044 0.000 1.088 127 T CA 0.172 62.291 62.100 0.031 0.000 1.104 127 T CB 0.939 69.818 68.868 0.018 0.000 0.996 127 T HN 0.249 nan 8.240 nan 0.000 0.549 128 V N 2.551 122.491 119.914 0.044 0.000 2.343 128 V HA -0.119 4.001 4.120 0.000 0.000 0.247 128 V C 2.721 178.855 176.094 0.066 0.000 1.051 128 V CA 2.314 64.667 62.300 0.088 0.000 1.036 128 V CB -1.139 30.741 31.823 0.096 0.000 0.654 128 V HN 0.940 nan 8.190 nan 0.000 0.451 129 E N 0.109 120.330 120.200 0.035 0.000 2.085 129 E HA -0.277 4.073 4.350 0.000 0.000 0.194 129 E C 2.212 178.817 176.600 0.008 0.000 0.994 129 E CA 1.536 57.944 56.400 0.013 0.000 0.801 129 E CB -0.336 29.368 29.700 0.007 0.000 0.743 129 E HN 0.655 nan 8.360 nan 0.000 0.453 130 Q N 0.523 120.331 119.800 0.014 0.000 2.020 130 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 130 Q C 1.787 177.799 176.000 0.020 0.000 0.982 130 Q CA 1.463 57.271 55.803 0.009 0.000 0.838 130 Q CB -0.115 28.626 28.738 0.004 0.000 0.899 130 Q HN 0.287 nan 8.270 nan 0.000 0.423 131 D N 0.451 120.878 120.400 0.044 0.000 2.133 131 D HA -0.238 4.402 4.640 0.000 0.000 0.192 131 D C 1.758 178.094 176.300 0.060 0.000 1.001 131 D CA 1.338 55.380 54.000 0.071 0.000 0.844 131 D CB -0.249 40.621 40.800 0.117 0.000 0.944 131 D HN 0.294 nan 8.370 nan 0.000 0.447 132 Q N -0.186 119.635 119.800 0.035 0.000 2.172 132 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 132 Q C 2.340 178.329 176.000 -0.018 0.000 0.964 132 Q CA 0.281 56.081 55.803 -0.005 0.000 0.855 132 Q CB 0.001 28.697 28.738 -0.071 0.000 0.918 132 Q HN 0.302 nan 8.270 nan 0.000 0.444 133 L N 0.030 121.245 121.223 -0.013 0.000 2.156 133 L HA -0.094 4.246 4.340 0.000 0.000 0.208 133 L C 1.755 178.618 176.870 -0.011 0.000 1.095 133 L CA 0.891 55.722 54.840 -0.016 0.000 0.770 133 L CB 0.061 42.111 42.059 -0.015 0.000 0.914 133 L HN 0.226 nan 8.230 nan 0.000 0.439 134 L N -0.745 120.476 121.223 -0.002 0.000 2.375 134 L HA 0.073 4.413 4.340 0.000 0.000 0.215 134 L C 2.633 179.505 176.870 0.004 0.000 1.108 134 L CA 0.563 55.392 54.840 -0.018 0.000 0.830 134 L CB -0.561 41.487 42.059 -0.017 0.000 0.959 134 L HN 0.287 nan 8.230 nan 0.000 0.457 135 A N -0.254 122.598 122.820 0.054 0.000 1.898 135 A HA -0.206 4.115 4.320 0.000 0.000 0.214 135 A C 2.199 179.828 177.584 0.075 0.000 1.183 135 A CA 1.217 53.319 52.037 0.108 0.000 0.622 135 A CB -0.318 18.746 19.000 0.108 0.000 0.824 135 A HN 0.299 nan 8.150 nan 0.000 0.444 136 Q N -0.287 119.535 119.800 0.037 0.000 2.084 136 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 136 Q C 2.116 178.133 176.000 0.028 0.000 0.978 136 Q CA 1.822 57.644 55.803 0.033 0.000 0.844 136 Q CB -1.136 27.609 28.738 0.012 0.000 0.898 136 Q HN 0.675 nan 8.270 nan 0.000 0.426 137 C N -0.110 119.192 119.300 0.004 0.000 2.391 137 C HA -0.184 4.277 4.460 0.000 0.000 0.276 137 C C 2.622 177.598 174.990 -0.024 0.000 1.217 137 C CA 1.503 60.510 59.018 -0.019 0.000 1.766 137 C CB -1.423 26.289 27.740 -0.047 0.000 2.046 137 C HN 0.620 nan 8.230 nan 0.000 0.475 138 A N 0.573 123.375 122.820 -0.030 0.000 1.877 138 A HA -0.024 4.296 4.320 0.000 0.000 0.216 138 A C 2.290 179.931 177.584 0.095 0.000 1.186 138 A CA 1.899 53.931 52.037 -0.009 0.000 0.620 138 A CB -0.742 18.288 19.000 0.050 0.000 0.822 138 A HN 0.699 nan 8.150 nan 0.000 0.443 139 L N -0.553 120.734 121.223 0.106 0.000 2.017 139 L HA -0.205 4.135 4.340 0.000 0.000 0.208 139 L C 2.102 179.074 176.870 0.170 0.000 1.073 139 L CA 1.700 56.627 54.840 0.145 0.000 0.745 139 L CB -0.988 41.134 42.059 0.104 0.000 0.894 139 L HN 0.303 nan 8.230 nan 0.000 0.432 140 D N -0.523 119.936 120.400 0.097 0.000 2.182 140 D HA -0.193 4.447 4.640 0.000 0.000 0.201 140 D C 2.215 178.547 176.300 0.053 0.000 0.986 140 D CA 1.228 55.269 54.000 0.068 0.000 0.847 140 D CB -0.238 40.583 40.800 0.035 0.000 0.942 140 D HN 0.410 nan 8.370 nan 0.000 0.467 141 C N -0.096 119.236 119.300 0.054 0.000 2.453 141 C HA -0.126 4.334 4.460 0.000 0.000 0.277 141 C C 2.592 177.613 174.990 0.053 0.000 1.262 141 C CA 0.240 59.278 59.018 0.034 0.000 1.718 141 C CB -1.516 26.232 27.740 0.015 0.000 2.031 141 C HN 0.302 nan 8.230 nan 0.000 0.480 142 F N 3.223 123.158 119.950 -0.024 0.000 2.043 142 F HA -0.149 4.378 4.527 0.000 0.000 0.297 142 F C 2.618 178.382 175.800 -0.059 0.000 1.121 142 F CA 2.751 60.721 58.000 -0.049 0.000 1.199 142 F CB -0.780 38.191 39.000 -0.049 0.000 0.968 142 F HN 0.373 nan 8.300 nan 0.000 0.478 143 S N 0.430 116.060 115.700 -0.116 0.000 2.442 143 S HA -0.049 4.421 4.470 0.000 0.000 0.236 143 S C 2.103 176.593 174.600 -0.183 0.000 1.007 143 S CA 0.639 58.721 58.200 -0.197 0.000 0.965 143 S CB -1.082 62.158 63.200 0.067 0.000 0.773 143 S HN 0.519 nan 8.310 nan 0.000 0.504 144 A N 1.478 124.219 122.820 -0.132 0.000 1.970 144 A HA 0.370 4.690 4.320 0.000 0.000 0.216 144 A C 1.026 178.536 177.584 -0.123 0.000 1.170 144 A CA 0.048 52.030 52.037 -0.092 0.000 0.645 144 A CB -0.610 18.360 19.000 -0.050 0.000 0.816 144 A HN 0.506 nan 8.150 nan 0.000 0.447 145 L N 0.690 121.803 121.223 -0.185 0.000 2.593 145 L HA 0.067 4.407 4.340 0.000 0.000 0.287 145 L C 0.764 177.543 176.870 -0.151 0.000 1.243 145 L CA 0.964 55.702 54.840 -0.170 0.000 0.890 145 L CB -0.163 41.766 42.059 -0.217 0.000 1.134 145 L HN 0.832 nan 8.230 nan 0.000 0.502 146 E N 0.000 120.146 120.200 -0.090 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 146 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440