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 2qoy_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 0.000 174.570 174.600 -0.050 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 L N 0.997 122.186 121.223 -0.057 0.000 2.170 3 L HA 0.928 5.269 4.340 0.000 0.000 0.247 3 L C -0.738 176.090 176.870 -0.069 0.000 1.078 3 L CA -0.315 54.472 54.840 -0.088 0.000 0.936 3 L CB 1.628 43.645 42.059 -0.069 0.000 1.528 3 L HN 0.308 nan 8.230 nan 0.000 0.455 4 S N -2.070 113.589 115.700 -0.068 0.000 2.599 4 S HA 0.508 4.978 4.470 0.000 0.000 0.287 4 S C 0.801 175.381 174.600 -0.033 0.000 1.105 4 S CA 0.211 58.382 58.200 -0.047 0.000 0.899 4 S CB 1.138 64.306 63.200 -0.052 0.000 1.100 4 S HN 0.966 nan 8.310 nan 0.000 0.482 5 T N 1.122 115.661 114.554 -0.024 0.000 2.555 5 T HA -0.155 4.196 4.350 0.000 0.000 0.264 5 T C 1.383 176.074 174.700 -0.016 0.000 1.083 5 T CA 1.815 63.905 62.100 -0.017 0.000 1.179 5 T CB -1.198 67.662 68.868 -0.013 0.000 0.863 5 T HN 0.754 nan 8.240 nan 0.000 0.412 6 E N 1.697 121.887 120.200 -0.017 0.000 2.049 6 E HA -0.132 4.218 4.350 0.000 0.000 0.198 6 E C 2.775 179.365 176.600 -0.017 0.000 1.007 6 E CA 1.154 57.544 56.400 -0.015 0.000 0.809 6 E CB -0.569 29.122 29.700 -0.015 0.000 0.749 6 E HN 0.659 nan 8.360 nan 0.000 0.450 7 A N 0.967 123.772 122.820 -0.025 0.000 1.915 7 A HA -0.282 4.038 4.320 0.000 0.000 0.220 7 A C 2.410 179.985 177.584 -0.015 0.000 1.198 7 A CA 2.480 54.500 52.037 -0.029 0.000 0.647 7 A CB -1.120 17.845 19.000 -0.059 0.000 0.825 7 A HN 0.244 nan 8.150 nan 0.000 0.456 8 T N -0.141 114.404 114.554 -0.016 0.000 2.590 8 T HA 0.084 4.434 4.350 0.000 0.000 0.257 8 T C 2.319 177.025 174.700 0.011 0.000 1.080 8 T CA 1.888 63.987 62.100 -0.001 0.000 1.180 8 T CB -0.801 68.063 68.868 -0.007 0.000 0.865 8 T HN 0.705 nan 8.240 nan 0.000 0.403 9 A N 1.771 124.593 122.820 0.003 0.000 1.954 9 A HA -0.315 4.005 4.320 0.000 0.000 0.222 9 A C 2.110 179.696 177.584 0.003 0.000 1.199 9 A CA 2.674 54.713 52.037 0.004 0.000 0.657 9 A CB -0.758 18.240 19.000 -0.003 0.000 0.823 9 A HN 0.435 nan 8.150 nan 0.000 0.463 10 K N -0.369 120.029 120.400 -0.003 0.000 1.977 10 K HA -0.134 4.186 4.320 0.000 0.000 0.218 10 K C 1.690 178.283 176.600 -0.011 0.000 1.051 10 K CA 1.969 58.248 56.287 -0.014 0.000 0.953 10 K CB -0.687 31.804 32.500 -0.014 0.000 0.727 10 K HN 0.359 nan 8.250 nan 0.000 0.445 11 I N 0.336 120.925 120.570 0.032 0.000 2.423 11 I HA -0.227 3.944 4.170 0.000 0.000 0.254 11 I C 1.560 177.779 176.117 0.171 0.000 1.151 11 I CA 0.849 62.216 61.300 0.112 0.000 1.421 11 I CB 0.027 38.135 38.000 0.179 0.000 1.079 11 I HN 0.072 nan 8.210 nan 0.000 0.431 12 V N 0.570 120.543 119.914 0.099 0.000 2.216 12 V HA -0.336 3.784 4.120 0.000 0.000 0.242 12 V C 2.641 178.776 176.094 0.068 0.000 1.042 12 V CA 2.243 64.603 62.300 0.101 0.000 0.991 12 V CB -1.380 30.473 31.823 0.051 0.000 0.633 12 V HN 0.675 nan 8.190 nan 0.000 0.449 13 S N 0.573 116.277 115.700 0.008 0.000 2.380 13 S HA -0.343 4.127 4.470 0.000 0.000 0.229 13 S C 1.708 176.254 174.600 -0.090 0.000 1.043 13 S CA 2.090 60.274 58.200 -0.026 0.000 1.038 13 S CB -0.927 62.250 63.200 -0.038 0.000 0.872 13 S HN 0.736 nan 8.310 nan 0.000 0.456 14 E N 0.283 120.366 120.200 -0.194 0.000 2.396 14 E HA -0.064 4.287 4.350 0.000 0.000 0.200 14 E C 0.503 176.663 176.600 -0.734 0.000 1.023 14 E CA 1.077 57.193 56.400 -0.473 0.000 0.857 14 E CB -0.275 29.046 29.700 -0.632 0.000 0.775 14 E HN 0.808 nan 8.360 nan 0.000 0.525 15 F N -1.364 118.585 119.950 -0.002 0.000 2.915 15 F HA 0.253 4.780 4.527 -0.000 0.000 0.347 15 F C 0.925 176.727 175.800 0.004 0.000 1.104 15 F CA -0.629 57.371 58.000 0.001 0.000 1.126 15 F CB 1.352 40.352 39.000 0.001 0.000 1.145 15 F HN -0.158 nan 8.300 nan 0.000 0.541 16 G N 1.567 110.440 108.800 0.121 0.000 2.347 16 G HA2 0.306 4.266 3.960 0.000 0.000 0.314 16 G HA3 0.306 4.266 3.960 0.000 0.000 0.314 16 G C 0.924 175.852 174.900 0.045 0.000 1.126 16 G CA -0.542 44.607 45.100 0.081 0.000 0.929 16 G HN 0.059 nan 8.290 nan 0.000 0.441 17 R N 1.959 122.487 120.500 0.048 0.000 2.139 17 R HA -0.077 4.263 4.340 0.000 0.000 0.243 17 R C -0.398 175.913 176.300 0.019 0.000 1.145 17 R CA 1.239 57.358 56.100 0.031 0.000 0.976 17 R CB -0.334 29.986 30.300 0.034 0.000 0.866 17 R HN 0.443 nan 8.270 nan 0.000 0.449 18 D N 0.139 120.551 120.400 0.020 0.000 2.730 18 D HA 0.627 5.267 4.640 0.000 0.000 0.202 18 D C -0.683 175.623 176.300 0.011 0.000 1.283 18 D CA 0.072 54.080 54.000 0.013 0.000 1.159 18 D CB 0.148 40.956 40.800 0.014 0.000 1.167 18 D HN 0.245 nan 8.370 nan 0.000 0.557 19 A N -0.709 122.118 122.820 0.010 0.000 2.475 19 A HA 0.606 4.926 4.320 0.000 0.000 0.301 19 A C -0.544 177.046 177.584 0.010 0.000 1.059 19 A CA -0.420 51.621 52.037 0.008 0.000 0.710 19 A CB 1.075 20.076 19.000 0.003 0.000 1.288 19 A HN 0.475 nan 8.150 nan 0.000 0.408 20 N N 0.277 118.983 118.700 0.010 0.000 2.713 20 N HA -0.160 4.580 4.740 0.000 0.000 0.251 20 N C -0.249 175.268 175.510 0.012 0.000 1.117 20 N CA 1.652 54.707 53.050 0.010 0.000 0.770 20 N CB -0.591 37.900 38.487 0.006 0.000 1.137 20 N HN 0.818 nan 8.380 nan 0.000 0.566 21 D N -1.026 119.385 120.400 0.018 0.000 3.168 21 D HA 0.113 4.753 4.640 0.000 0.000 0.255 21 D C 1.024 177.340 176.300 0.026 0.000 1.314 21 D CA 0.325 54.337 54.000 0.021 0.000 0.900 21 D CB -0.629 40.186 40.800 0.025 0.000 1.072 21 D HN 0.362 nan 8.370 nan 0.000 0.487 22 T N -3.656 110.910 114.554 0.021 0.000 3.007 22 T HA -0.058 4.293 4.350 0.000 0.000 0.270 22 T C 2.060 176.767 174.700 0.012 0.000 1.107 22 T CA 0.857 62.970 62.100 0.022 0.000 1.118 22 T CB -0.391 68.486 68.868 0.014 0.000 0.889 22 T HN 0.266 nan 8.240 nan 0.000 0.506 23 G N 1.984 110.787 108.800 0.005 0.000 2.448 23 G HA2 -0.079 3.881 3.960 0.000 0.000 0.219 23 G HA3 -0.079 3.881 3.960 0.000 0.000 0.219 23 G C 0.894 175.791 174.900 -0.006 0.000 1.127 23 G CA 0.567 45.663 45.100 -0.007 0.000 0.766 23 G HN 0.826 nan 8.290 nan 0.000 0.552 24 S N 0.249 115.957 115.700 0.014 0.000 2.643 24 S HA -0.000 4.470 4.470 0.000 0.000 0.310 24 S C 1.571 176.179 174.600 0.013 0.000 1.253 24 S CA 0.953 59.169 58.200 0.027 0.000 1.047 24 S CB 0.608 63.840 63.200 0.052 0.000 0.767 24 S HN 0.226 nan 8.310 nan 0.000 0.498 25 T N 3.861 118.429 114.554 0.024 0.000 2.720 25 T HA -0.124 4.226 4.350 0.000 0.000 0.268 25 T C 1.526 176.215 174.700 -0.017 0.000 1.037 25 T CA 2.021 64.132 62.100 0.018 0.000 1.144 25 T CB -0.557 68.370 68.868 0.097 0.000 0.864 25 T HN 0.793 nan 8.240 nan 0.000 0.444 26 E N 0.977 121.167 120.200 -0.016 0.000 2.012 26 E HA -0.094 4.256 4.350 0.000 0.000 0.197 26 E C 2.435 178.922 176.600 -0.188 0.000 1.007 26 E CA 0.858 57.186 56.400 -0.120 0.000 0.816 26 E CB -1.151 28.547 29.700 -0.004 0.000 0.762 26 E HN 0.223 nan 8.360 nan 0.000 0.451 27 V N 1.233 121.135 119.914 -0.020 0.000 2.317 27 V HA -0.367 3.753 4.120 0.000 0.000 0.251 27 V C 2.382 178.452 176.094 -0.040 0.000 1.065 27 V CA 2.174 64.491 62.300 0.028 0.000 1.049 27 V CB -0.614 31.254 31.823 0.075 0.000 0.651 27 V HN 0.305 nan 8.190 nan 0.000 0.450 28 Q N -0.634 119.137 119.800 -0.048 0.000 1.967 28 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 28 Q C 2.403 178.356 176.000 -0.079 0.000 0.985 28 Q CA 2.201 57.973 55.803 -0.052 0.000 0.839 28 Q CB -0.429 28.281 28.738 -0.047 0.000 0.906 28 Q HN 0.572 nan 8.270 nan 0.000 0.423 29 V N 1.257 121.108 119.914 -0.105 0.000 2.278 29 V HA -0.358 3.762 4.120 0.000 0.000 0.251 29 V C 2.305 178.301 176.094 -0.162 0.000 1.062 29 V CA 2.104 64.330 62.300 -0.123 0.000 1.038 29 V CB -1.191 30.544 31.823 -0.146 0.000 0.646 29 V HN 0.436 nan 8.190 nan 0.000 0.447 30 A N -0.458 122.208 122.820 -0.257 0.000 1.841 30 A HA -0.126 4.194 4.320 0.000 0.000 0.214 30 A C 2.230 179.768 177.584 -0.077 0.000 1.195 30 A CA 1.815 53.711 52.037 -0.236 0.000 0.611 30 A CB -0.635 18.120 19.000 -0.408 0.000 0.835 30 A HN 0.467 nan 8.150 nan 0.000 0.443 31 L N -0.412 120.785 121.223 -0.045 0.000 2.081 31 L HA -0.203 4.137 4.340 0.000 0.000 0.212 31 L C 2.556 179.409 176.870 -0.028 0.000 1.080 31 L CA 0.727 55.558 54.840 -0.016 0.000 0.754 31 L CB -0.401 41.654 42.059 -0.007 0.000 0.893 31 L HN 0.354 nan 8.230 nan 0.000 0.433 32 L N -0.565 120.633 121.223 -0.042 0.000 1.988 32 L HA -0.183 4.157 4.340 0.000 0.000 0.207 32 L C 2.600 179.449 176.870 -0.036 0.000 1.071 32 L CA 2.186 57.004 54.840 -0.037 0.000 0.744 32 L CB -1.585 40.450 42.059 -0.040 0.000 0.893 32 L HN 0.285 nan 8.230 nan 0.000 0.433 33 T N 0.410 114.938 114.554 -0.044 0.000 2.822 33 T HA -0.182 4.169 4.350 0.000 0.000 0.270 33 T C 1.886 176.576 174.700 -0.016 0.000 1.064 33 T CA 1.022 63.101 62.100 -0.035 0.000 1.131 33 T CB -0.295 68.546 68.868 -0.044 0.000 0.858 33 T HN 0.444 nan 8.240 nan 0.000 0.483 34 A N 2.079 124.891 122.820 -0.014 0.000 1.953 34 A HA -0.291 4.029 4.320 0.000 0.000 0.212 34 A C 2.216 179.804 177.584 0.008 0.000 1.250 34 A CA 2.119 54.152 52.037 -0.007 0.000 0.726 34 A CB -1.132 17.853 19.000 -0.025 0.000 0.837 34 A HN 0.453 nan 8.150 nan 0.000 0.481 35 Q N -0.533 119.258 119.800 -0.015 0.000 2.308 35 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 35 Q C 1.861 177.872 176.000 0.017 0.000 0.985 35 Q CA 1.379 57.192 55.803 0.017 0.000 0.881 35 Q CB -0.383 28.351 28.738 -0.006 0.000 0.917 35 Q HN 0.681 nan 8.270 nan 0.000 0.443 36 I N 0.656 121.213 120.570 -0.021 0.000 2.087 36 I HA -0.267 3.903 4.170 0.000 0.000 0.231 36 I C 1.481 177.567 176.117 -0.052 0.000 1.058 36 I CA 1.568 62.829 61.300 -0.065 0.000 1.328 36 I CB -1.242 36.726 38.000 -0.055 0.000 1.079 36 I HN 0.322 nan 8.210 nan 0.000 0.397 37 N N -0.451 118.241 118.700 -0.013 0.000 2.635 37 N HA -0.214 4.527 4.740 0.000 0.000 0.191 37 N C 1.734 177.263 175.510 0.032 0.000 1.155 37 N CA 0.262 53.311 53.050 -0.001 0.000 0.927 37 N CB 0.019 38.513 38.487 0.011 0.000 0.976 37 N HN 0.455 nan 8.380 nan 0.000 0.448 38 H N -0.032 119.009 119.070 -0.048 0.000 2.615 38 H HA 0.109 4.665 4.556 0.000 0.000 0.275 38 H C 1.811 177.121 175.328 -0.031 0.000 0.981 38 H CA 0.064 56.095 56.048 -0.028 0.000 1.252 38 H CB 0.251 30.002 29.762 -0.019 0.000 1.447 38 H HN 0.102 nan 8.280 nan 0.000 0.498 39 L N 1.694 122.903 121.223 -0.023 0.000 2.275 39 L HA -0.093 4.247 4.340 0.000 0.000 0.215 39 L C 2.349 179.124 176.870 -0.158 0.000 1.119 39 L CA 0.882 55.664 54.840 -0.096 0.000 0.790 39 L CB -0.416 41.496 42.059 -0.246 0.000 0.919 39 L HN 0.188 nan 8.230 nan 0.000 0.443 40 Q N -0.500 119.204 119.800 -0.159 0.000 2.224 40 Q HA -0.243 4.097 4.340 0.000 0.000 0.213 40 Q C 2.113 178.116 176.000 0.005 0.000 0.998 40 Q CA 1.822 57.575 55.803 -0.083 0.000 0.895 40 Q CB -1.037 27.665 28.738 -0.059 0.000 0.926 40 Q HN 0.623 nan 8.270 nan 0.000 0.417 41 G N 0.011 108.787 108.800 -0.039 0.000 2.433 41 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 41 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 41 G C 1.255 176.235 174.900 0.132 0.000 1.186 41 G CA 1.084 46.193 45.100 0.014 0.000 0.779 41 G HN 0.476 nan 8.290 nan 0.000 0.543 42 H N -0.217 118.872 119.070 0.033 0.000 2.518 42 H HA 0.058 4.614 4.556 0.000 0.000 0.292 42 H C 1.707 177.143 175.328 0.180 0.000 1.068 42 H CA 0.996 57.053 56.048 0.016 0.000 1.275 42 H CB -0.280 29.516 29.762 0.057 0.000 1.375 42 H HN 0.463 nan 8.280 nan 0.000 0.563 43 F N -1.487 118.349 119.950 -0.189 0.000 2.653 43 F HA 0.270 4.797 4.527 0.001 0.000 0.288 43 F C 2.552 178.315 175.800 -0.062 0.000 1.121 43 F CA 0.190 58.076 58.000 -0.190 0.000 1.384 43 F CB 0.080 39.001 39.000 -0.131 0.000 1.115 43 F HN 0.224 nan 8.300 nan 0.000 0.599 44 A N -0.513 122.408 122.820 0.168 0.000 2.076 44 A HA -0.115 4.206 4.320 0.000 0.000 0.220 44 A C 1.129 178.767 177.584 0.090 0.000 1.160 44 A CA 1.445 53.543 52.037 0.101 0.000 0.653 44 A CB -0.279 18.766 19.000 0.074 0.000 0.801 44 A HN 0.198 nan 8.150 nan 0.000 0.455 45 E N -3.360 116.931 120.200 0.152 0.000 2.370 45 E HA 0.490 4.840 4.350 0.000 0.000 0.259 45 E C 0.392 177.137 176.600 0.242 0.000 0.947 45 E CA -0.478 56.019 56.400 0.163 0.000 0.809 45 E CB 0.963 30.778 29.700 0.192 0.000 1.300 45 E HN 0.360 nan 8.360 nan 0.000 0.419 46 H N 0.638 119.646 119.070 -0.103 0.000 4.955 46 H HA -0.347 4.209 4.556 0.000 0.000 0.059 46 H C 1.037 176.225 175.328 -0.233 0.000 0.580 46 H CA 2.446 58.394 56.048 -0.166 0.000 0.969 46 H CB -1.194 28.426 29.762 -0.236 0.000 0.469 46 H HN 0.639 nan 8.280 nan 0.000 0.792 47 K N -2.116 118.192 120.400 -0.152 0.000 10.341 47 K HA -0.357 3.963 4.320 0.000 0.000 0.518 47 K C 1.133 177.480 176.600 -0.422 0.000 0.380 47 K CA 2.120 58.266 56.287 -0.234 0.000 1.946 47 K CB -1.204 31.227 32.500 -0.116 0.000 0.755 47 K HN 0.280 nan 8.250 nan 0.000 1.155 48 K N 1.575 121.749 120.400 -0.376 0.000 2.520 48 K HA -0.111 4.209 4.320 0.000 0.000 0.197 48 K C 0.458 176.652 176.600 -0.676 0.000 1.043 48 K CA 1.336 57.281 56.287 -0.570 0.000 0.944 48 K CB -0.454 31.911 32.500 -0.225 0.000 0.770 48 K HN 0.457 nan 8.250 nan 0.000 0.480 49 D N 1.077 121.171 120.400 -0.510 0.000 2.745 49 D HA -0.053 4.587 4.640 0.000 0.000 0.229 49 D C 1.072 177.138 176.300 -0.390 0.000 1.088 49 D CA 0.098 53.868 54.000 -0.383 0.000 1.054 49 D CB 0.042 40.569 40.800 -0.455 0.000 1.132 49 D HN 0.098 nan 8.370 nan 0.000 0.464 50 H N 0.649 119.674 119.070 -0.074 0.000 2.321 50 H HA -0.117 4.439 4.556 0.000 0.000 0.300 50 H C 1.328 176.647 175.328 -0.016 0.000 1.087 50 H CA 1.337 57.348 56.048 -0.061 0.000 1.319 50 H CB -0.298 29.441 29.762 -0.039 0.000 1.379 50 H HN 0.546 nan 8.280 nan 0.000 0.501 51 H N 0.518 119.636 119.070 0.079 0.000 2.289 51 H HA -0.100 4.456 4.556 0.000 0.000 0.296 51 H C 2.457 177.831 175.328 0.078 0.000 1.091 51 H CA 1.949 58.038 56.048 0.068 0.000 1.274 51 H CB -0.161 29.632 29.762 0.051 0.000 1.364 51 H HN 0.153 nan 8.280 nan 0.000 0.490 52 S N -0.298 115.520 115.700 0.197 0.000 2.447 52 S HA -0.111 4.359 4.470 0.000 0.000 0.233 52 S C 2.065 176.871 174.600 0.344 0.000 1.006 52 S CA 0.988 59.328 58.200 0.234 0.000 0.957 52 S CB -0.017 63.343 63.200 0.266 0.000 0.773 52 S HN 0.307 nan 8.310 nan 0.000 0.507 53 R N 2.350 122.969 120.500 0.198 0.000 2.062 53 R HA 0.059 4.400 4.340 0.000 0.000 0.231 53 R C 2.344 178.807 176.300 0.271 0.000 1.136 53 R CA 1.276 57.592 56.100 0.360 0.000 0.948 53 R CB -0.440 29.934 30.300 0.124 0.000 0.845 53 R HN 0.134 nan 8.270 nan 0.000 0.430 54 R N 0.010 120.600 120.500 0.149 0.000 2.113 54 R HA -0.144 4.196 4.340 0.000 0.000 0.244 54 R C 2.006 178.362 176.300 0.094 0.000 1.142 54 R CA 2.164 58.315 56.100 0.086 0.000 0.953 54 R CB -1.058 29.257 30.300 0.026 0.000 0.860 54 R HN 0.496 nan 8.270 nan 0.000 0.438 55 G N 1.164 110.036 108.800 0.120 0.000 2.408 55 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 55 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 55 G C 1.507 176.457 174.900 0.082 0.000 1.150 55 G CA 0.608 45.766 45.100 0.097 0.000 0.776 55 G HN 0.369 nan 8.290 nan 0.000 0.542 56 L N 0.014 121.307 121.223 0.117 0.000 2.051 56 L HA -0.110 4.230 4.340 0.000 0.000 0.214 56 L C 2.551 179.424 176.870 0.005 0.000 1.076 56 L CA 1.524 56.373 54.840 0.016 0.000 0.758 56 L CB -0.330 41.701 42.059 -0.047 0.000 0.890 56 L HN 0.135 nan 8.230 nan 0.000 0.433 57 L N -0.494 120.755 121.223 0.043 0.000 2.083 57 L HA -0.170 4.170 4.340 0.000 0.000 0.209 57 L C 2.712 179.591 176.870 0.015 0.000 1.083 57 L CA 1.542 56.398 54.840 0.027 0.000 0.752 57 L CB -1.125 40.957 42.059 0.038 0.000 0.899 57 L HN 0.331 nan 8.230 nan 0.000 0.433 58 R N 0.483 120.995 120.500 0.020 0.000 2.097 58 R HA -0.206 4.134 4.340 0.000 0.000 0.236 58 R C 2.167 178.468 176.300 0.002 0.000 1.135 58 R CA 2.337 58.444 56.100 0.012 0.000 0.934 58 R CB -0.470 29.840 30.300 0.018 0.000 0.846 58 R HN 0.457 nan 8.270 nan 0.000 0.431 59 M N -0.579 119.019 119.600 -0.002 0.000 2.539 59 M HA -0.060 4.420 4.480 0.000 0.000 0.261 59 M C 1.859 178.149 176.300 -0.017 0.000 1.069 59 M CA 1.252 56.544 55.300 -0.012 0.000 1.081 59 M CB -0.252 32.338 32.600 -0.018 0.000 1.412 59 M HN -0.087 nan 8.290 nan 0.000 0.482 60 V N 0.786 120.692 119.914 -0.014 0.000 2.374 60 V HA -0.129 3.991 4.120 0.000 0.000 0.241 60 V C 2.516 178.608 176.094 -0.003 0.000 1.034 60 V CA 1.986 64.278 62.300 -0.013 0.000 1.037 60 V CB -0.189 31.627 31.823 -0.012 0.000 0.682 60 V HN 0.527 nan 8.190 nan 0.000 0.463 61 S N 0.031 115.732 115.700 0.001 0.000 2.355 61 S HA -0.310 4.160 4.470 0.000 0.000 0.222 61 S C 1.949 176.551 174.600 0.004 0.000 1.031 61 S CA 1.815 60.018 58.200 0.006 0.000 0.993 61 S CB -0.498 62.706 63.200 0.007 0.000 0.859 61 S HN 0.670 nan 8.310 nan 0.000 0.453 62 Q N 1.555 121.353 119.800 -0.002 0.000 2.152 62 Q HA -0.188 4.153 4.340 0.000 0.000 0.206 62 Q C 2.295 178.290 176.000 -0.009 0.000 0.985 62 Q CA 1.429 57.227 55.803 -0.009 0.000 0.863 62 Q CB -0.123 28.607 28.738 -0.014 0.000 0.904 62 Q HN 0.520 nan 8.270 nan 0.000 0.422 63 R N -0.398 120.098 120.500 -0.007 0.000 2.090 63 R HA -0.127 4.213 4.340 0.000 0.000 0.228 63 R C 2.291 178.602 176.300 0.018 0.000 1.110 63 R CA 1.140 57.237 56.100 -0.005 0.000 0.973 63 R CB -0.025 30.266 30.300 -0.015 0.000 0.869 63 R HN 0.078 nan 8.270 nan 0.000 0.440 64 R N 1.244 121.757 120.500 0.021 0.000 2.070 64 R HA -0.085 4.255 4.340 0.000 0.000 0.233 64 R C 1.861 178.192 176.300 0.052 0.000 1.137 64 R CA 2.018 58.141 56.100 0.038 0.000 0.945 64 R CB -0.145 30.171 30.300 0.027 0.000 0.845 64 R HN 0.189 nan 8.270 nan 0.000 0.430 65 K N 0.012 120.434 120.400 0.036 0.000 2.063 65 K HA -0.107 4.213 4.320 0.000 0.000 0.208 65 K C 1.937 178.582 176.600 0.075 0.000 1.048 65 K CA 1.149 57.463 56.287 0.044 0.000 0.928 65 K CB -0.253 32.259 32.500 0.020 0.000 0.713 65 K HN 0.123 nan 8.250 nan 0.000 0.442 66 L N 1.146 122.399 121.223 0.051 0.000 2.079 66 L HA -0.167 4.173 4.340 0.000 0.000 0.210 66 L C 2.218 179.193 176.870 0.175 0.000 1.081 66 L CA 1.626 56.505 54.840 0.066 0.000 0.752 66 L CB -0.848 41.218 42.059 0.011 0.000 0.896 66 L HN 0.274 nan 8.230 nan 0.000 0.433 67 L N -0.915 120.405 121.223 0.162 0.000 2.023 67 L HA -0.199 4.141 4.340 0.000 0.000 0.205 67 L C 2.315 179.288 176.870 0.171 0.000 1.073 67 L CA 1.127 56.129 54.840 0.271 0.000 0.745 67 L CB -0.730 41.510 42.059 0.302 0.000 0.900 67 L HN 0.244 nan 8.230 nan 0.000 0.435 68 D N -0.375 120.071 120.400 0.077 0.000 2.133 68 D HA -0.272 4.368 4.640 0.000 0.000 0.195 68 D C 1.890 178.153 176.300 -0.061 0.000 0.997 68 D CA 1.633 55.601 54.000 -0.053 0.000 0.840 68 D CB -0.341 40.456 40.800 -0.005 0.000 0.947 68 D HN 0.353 nan 8.370 nan 0.000 0.452 69 Y N 1.678 121.941 120.300 -0.061 0.000 2.081 69 Y HA -0.245 4.306 4.550 0.001 0.000 0.280 69 Y C 2.246 178.109 175.900 -0.061 0.000 1.163 69 Y CA 1.289 59.359 58.100 -0.050 0.000 1.135 69 Y CB -0.516 37.933 38.460 -0.019 0.000 0.970 69 Y HN -0.101 nan 8.280 nan 0.000 0.498 70 L N 1.575 122.800 121.223 0.002 0.000 1.990 70 L HA -0.297 4.043 4.340 0.000 0.000 0.213 70 L C 2.435 179.169 176.870 -0.227 0.000 1.072 70 L CA 2.621 57.423 54.840 -0.063 0.000 0.755 70 L CB -1.359 40.840 42.059 0.232 0.000 0.889 70 L HN 0.461 nan 8.230 nan 0.000 0.432 71 K N -0.525 119.625 120.400 -0.416 0.000 2.286 71 K HA -0.219 4.101 4.320 0.000 0.000 0.203 71 K C 2.028 178.431 176.600 -0.328 0.000 1.045 71 K CA 1.478 57.424 56.287 -0.568 0.000 0.935 71 K CB 0.076 32.005 32.500 -0.951 0.000 0.737 71 K HN 0.380 nan 8.250 nan 0.000 0.460 72 R N -0.504 119.802 120.500 -0.323 0.000 2.105 72 R HA 0.082 4.422 4.340 0.000 0.000 0.214 72 R C 1.940 178.070 176.300 -0.283 0.000 1.091 72 R CA 0.432 56.371 56.100 -0.268 0.000 1.007 72 R CB 0.047 30.197 30.300 -0.250 0.000 0.912 72 R HN -0.077 nan 8.270 nan 0.000 0.450 73 K N 0.560 120.698 120.400 -0.437 0.000 2.459 73 K HA 0.056 4.376 4.320 0.000 0.000 0.193 73 K C -0.337 176.145 176.600 -0.197 0.000 1.030 73 K CA 0.506 56.570 56.287 -0.371 0.000 1.026 73 K CB 0.192 32.310 32.500 -0.636 0.000 0.809 73 K HN 0.157 nan 8.250 nan 0.000 0.504 74 D N -0.902 119.401 120.400 -0.161 0.000 2.334 74 D HA -0.036 4.605 4.640 0.000 0.000 0.182 74 D C 0.643 176.926 176.300 -0.028 0.000 1.157 74 D CA -0.092 53.868 54.000 -0.067 0.000 0.807 74 D CB 0.951 41.736 40.800 -0.025 0.000 2.649 74 D HN -0.286 nan 8.370 nan 0.000 0.494 75 V N 3.215 123.122 119.914 -0.012 0.000 2.255 75 V HA -0.095 4.025 4.120 0.000 0.000 0.243 75 V C 2.657 178.808 176.094 0.094 0.000 1.038 75 V CA 2.176 64.494 62.300 0.030 0.000 1.008 75 V CB -1.027 30.804 31.823 0.013 0.000 0.645 75 V HN 0.711 nan 8.190 nan 0.000 0.449 76 A N 0.642 123.497 122.820 0.058 0.000 1.862 76 A HA -0.320 4.000 4.320 0.000 0.000 0.217 76 A C 2.319 179.947 177.584 0.073 0.000 1.251 76 A CA 2.618 54.689 52.037 0.057 0.000 0.673 76 A CB -0.898 18.124 19.000 0.037 0.000 0.843 76 A HN 0.469 nan 8.150 nan 0.000 0.458 77 R N -2.242 118.300 120.500 0.070 0.000 2.165 77 R HA -0.273 4.067 4.340 0.000 0.000 0.254 77 R C 2.106 178.459 176.300 0.089 0.000 1.153 77 R CA 2.261 58.406 56.100 0.074 0.000 0.971 77 R CB -0.842 29.505 30.300 0.078 0.000 0.878 77 R HN 0.753 nan 8.270 nan 0.000 0.449 78 Y N 1.714 122.010 120.300 -0.006 0.000 2.060 78 Y HA -0.240 4.310 4.550 -0.000 0.000 0.276 78 Y C 2.680 178.575 175.900 -0.007 0.000 1.127 78 Y CA 2.250 60.345 58.100 -0.009 0.000 1.104 78 Y CB -0.752 37.697 38.460 -0.018 0.000 0.983 78 Y HN 0.150 nan 8.280 nan 0.000 0.483 79 T N -1.327 113.255 114.554 0.048 0.000 2.996 79 T HA -0.183 4.168 4.350 0.000 0.000 0.271 79 T C 1.585 176.244 174.700 -0.068 0.000 1.126 79 T CA 1.637 63.709 62.100 -0.047 0.000 1.103 79 T CB -0.250 68.656 68.868 0.062 0.000 0.870 79 T HN 0.526 nan 8.240 nan 0.000 0.528 80 Q N -0.587 119.188 119.800 -0.041 0.000 2.373 80 Q HA 0.366 4.706 4.340 0.000 0.000 0.210 80 Q C 2.061 178.040 176.000 -0.036 0.000 0.913 80 Q CA 0.054 55.845 55.803 -0.021 0.000 0.911 80 Q CB 0.103 28.850 28.738 0.015 0.000 1.040 80 Q HN 0.506 nan 8.270 nan 0.000 0.521 81 L N 0.369 121.544 121.223 -0.079 0.000 2.127 81 L HA -0.052 4.288 4.340 0.000 0.000 0.203 81 L C 2.072 178.851 176.870 -0.152 0.000 1.080 81 L CA 0.595 55.376 54.840 -0.099 0.000 0.768 81 L CB -0.018 41.971 42.059 -0.115 0.000 0.924 81 L HN 0.211 nan 8.230 nan 0.000 0.444 82 I N 0.224 120.645 120.570 -0.249 0.000 2.185 82 I HA -0.357 3.813 4.170 0.000 0.000 0.246 82 I C 2.491 178.526 176.117 -0.136 0.000 1.088 82 I CA 1.583 62.734 61.300 -0.249 0.000 1.347 82 I CB -0.300 37.481 38.000 -0.366 0.000 1.041 82 I HN 0.385 nan 8.210 nan 0.000 0.415 83 E N 1.582 121.722 120.200 -0.101 0.000 2.058 83 E HA -0.227 4.124 4.350 0.000 0.000 0.194 83 E C 2.174 178.763 176.600 -0.018 0.000 0.997 83 E CA 1.533 57.903 56.400 -0.049 0.000 0.801 83 E CB -0.199 29.482 29.700 -0.031 0.000 0.746 83 E HN 0.253 nan 8.360 nan 0.000 0.450 84 R N -0.758 119.744 120.500 0.004 0.000 2.303 84 R HA -0.118 4.222 4.340 0.000 0.000 0.225 84 R C 0.808 177.137 176.300 0.048 0.000 1.114 84 R CA 1.001 57.137 56.100 0.060 0.000 1.007 84 R CB -0.084 30.313 30.300 0.161 0.000 0.861 84 R HN 0.213 nan 8.270 nan 0.000 0.471 85 L N -2.296 118.923 121.223 -0.008 0.000 3.086 85 L HA 0.317 4.657 4.340 0.000 0.000 0.274 85 L C 1.123 177.979 176.870 -0.024 0.000 1.184 85 L CA 0.430 55.261 54.840 -0.015 0.000 1.002 85 L CB 0.900 42.927 42.059 -0.053 0.000 1.383 85 L HN 0.158 nan 8.230 nan 0.000 0.582 86 G N 0.588 109.370 108.800 -0.030 0.000 2.180 86 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 86 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 86 G C 0.561 175.438 174.900 -0.039 0.000 0.989 86 G CA 0.632 45.714 45.100 -0.029 0.000 0.692 86 G HN 0.274 nan 8.290 nan 0.000 0.526 87 L N -1.913 119.275 121.223 -0.058 0.000 2.435 87 L HA 0.296 4.636 4.340 0.000 0.000 0.258 87 L C 1.882 178.718 176.870 -0.057 0.000 1.257 87 L CA 0.344 55.148 54.840 -0.060 0.000 0.823 87 L CB 0.068 42.076 42.059 -0.085 0.000 1.111 87 L HN 0.298 nan 8.230 nan 0.000 0.543 88 R N 0.487 120.964 120.500 -0.038 0.000 3.502 88 R HA -0.217 4.123 4.340 0.000 0.000 0.266 88 R C -0.498 175.795 176.300 -0.012 0.000 1.077 88 R CA 0.704 56.794 56.100 -0.016 0.000 0.718 88 R CB -0.907 29.379 30.300 -0.023 0.000 1.120 88 R HN 0.667 nan 8.270 nan 0.000 0.457 89 R N 0.000 120.492 120.500 -0.013 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 89 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535