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 2qp0_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 0.000 174.553 174.600 -0.079 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 3 L N 2.220 123.397 121.223 -0.077 0.000 2.341 3 L HA 0.808 5.148 4.340 0.000 0.000 0.267 3 L C 0.086 176.908 176.870 -0.080 0.000 1.009 3 L CA -0.265 54.513 54.840 -0.104 0.000 0.819 3 L CB 1.855 43.865 42.059 -0.081 0.000 1.323 3 L HN 0.557 nan 8.230 nan 0.000 0.425 4 S N 0.531 116.178 115.700 -0.088 0.000 2.576 4 S HA 0.133 4.603 4.470 0.000 0.000 0.272 4 S C 1.297 175.873 174.600 -0.040 0.000 1.352 4 S CA 0.343 58.507 58.200 -0.060 0.000 1.021 4 S CB 0.562 63.726 63.200 -0.059 0.000 0.887 4 S HN 0.926 nan 8.310 nan 0.000 0.542 5 T N 1.729 116.266 114.554 -0.029 0.000 2.569 5 T HA -0.232 4.118 4.350 0.000 0.000 0.263 5 T C 1.583 176.273 174.700 -0.016 0.000 1.074 5 T CA 1.724 63.812 62.100 -0.020 0.000 1.176 5 T CB -1.294 67.565 68.868 -0.015 0.000 0.863 5 T HN 0.914 nan 8.240 nan 0.000 0.410 6 E N 2.926 123.117 120.200 -0.015 0.000 2.077 6 E HA 0.011 4.361 4.350 0.000 0.000 0.193 6 E C 2.396 178.990 176.600 -0.009 0.000 0.989 6 E CA 1.291 57.685 56.400 -0.010 0.000 0.800 6 E CB -1.153 28.541 29.700 -0.009 0.000 0.746 6 E HN 0.619 nan 8.360 nan 0.000 0.452 7 A N 0.633 123.443 122.820 -0.017 0.000 1.985 7 A HA -0.306 4.014 4.320 0.000 0.000 0.223 7 A C 2.361 179.941 177.584 -0.007 0.000 1.189 7 A CA 2.508 54.534 52.037 -0.018 0.000 0.658 7 A CB -1.448 17.526 19.000 -0.042 0.000 0.820 7 A HN 0.442 nan 8.150 nan 0.000 0.464 8 T N -0.206 114.342 114.554 -0.010 0.000 2.612 8 T HA 0.114 4.464 4.350 0.000 0.000 0.251 8 T C 2.342 177.050 174.700 0.014 0.000 1.090 8 T CA 1.754 63.854 62.100 -0.000 0.000 1.198 8 T CB -0.794 68.070 68.868 -0.007 0.000 0.878 8 T HN 0.688 nan 8.240 nan 0.000 0.401 9 A N 1.869 124.694 122.820 0.009 0.000 1.915 9 A HA -0.283 4.037 4.320 0.000 0.000 0.220 9 A C 2.096 179.691 177.584 0.018 0.000 1.198 9 A CA 2.709 54.753 52.037 0.013 0.000 0.647 9 A CB -0.800 18.203 19.000 0.005 0.000 0.825 9 A HN 0.481 nan 8.150 nan 0.000 0.456 10 K N 0.568 120.976 120.400 0.013 0.000 1.988 10 K HA -0.213 4.107 4.320 0.000 0.000 0.221 10 K C 1.581 178.201 176.600 0.033 0.000 1.053 10 K CA 2.351 58.646 56.287 0.014 0.000 0.959 10 K CB -0.901 31.604 32.500 0.009 0.000 0.728 10 K HN 0.658 nan 8.250 nan 0.000 0.447 11 I N -0.764 119.842 120.570 0.060 0.000 2.623 11 I HA -0.152 4.018 4.170 0.000 0.000 0.261 11 I C 1.639 177.864 176.117 0.181 0.000 1.204 11 I CA 1.181 62.561 61.300 0.133 0.000 1.444 11 I CB -0.708 37.373 38.000 0.136 0.000 1.094 11 I HN 0.006 nan 8.210 nan 0.000 0.451 12 V N 0.403 120.381 119.914 0.106 0.000 2.379 12 V HA -0.112 4.008 4.120 0.000 0.000 0.245 12 V C 1.931 178.068 176.094 0.072 0.000 1.044 12 V CA 1.803 64.166 62.300 0.105 0.000 1.036 12 V CB -0.983 30.876 31.823 0.059 0.000 0.664 12 V HN 0.552 nan 8.190 nan 0.000 0.453 13 S N 0.399 116.113 115.700 0.022 0.000 2.967 13 S HA 0.111 4.581 4.470 0.000 0.000 0.254 13 S C 0.810 175.356 174.600 -0.090 0.000 1.089 13 S CA 0.241 58.429 58.200 -0.021 0.000 1.183 13 S CB -0.477 62.710 63.200 -0.022 0.000 0.848 13 S HN 0.744 nan 8.310 nan 0.000 0.477 14 E N -1.044 119.068 120.200 -0.146 0.000 2.653 14 E HA 0.241 4.591 4.350 0.000 0.000 0.218 14 E C -0.046 176.045 176.600 -0.850 0.000 0.911 14 E CA 0.101 56.213 56.400 -0.481 0.000 1.355 14 E CB 0.532 29.889 29.700 -0.572 0.000 1.314 14 E HN 0.509 nan 8.360 nan 0.000 0.686 15 F N -0.142 119.813 119.950 0.009 0.000 2.938 15 F HA 0.267 4.794 4.527 0.000 0.000 0.370 15 F C 1.334 177.143 175.800 0.016 0.000 0.981 15 F CA -0.499 57.509 58.000 0.014 0.000 1.108 15 F CB 0.594 39.604 39.000 0.017 0.000 1.086 15 F HN -0.046 nan 8.300 nan 0.000 0.569 16 G N 1.813 110.708 108.800 0.158 0.000 2.224 16 G HA2 -0.005 3.955 3.960 0.000 0.000 0.239 16 G HA3 -0.005 3.955 3.960 0.000 0.000 0.239 16 G C 0.913 175.857 174.900 0.073 0.000 1.240 16 G CA -0.258 44.902 45.100 0.101 0.000 0.896 16 G HN 0.023 nan 8.290 nan 0.000 0.496 17 R N 1.546 122.089 120.500 0.070 0.000 2.211 17 R HA -0.060 4.280 4.340 0.000 0.000 0.240 17 R C 0.708 177.030 176.300 0.036 0.000 1.144 17 R CA 1.673 57.806 56.100 0.055 0.000 0.992 17 R CB -0.002 30.330 30.300 0.052 0.000 0.869 17 R HN 0.732 nan 8.270 nan 0.000 0.462 18 D N -2.436 117.982 120.400 0.030 0.000 2.845 18 D HA 0.338 4.978 4.640 0.000 0.000 0.155 18 D C -0.426 175.881 176.300 0.013 0.000 1.490 18 D CA 0.412 54.423 54.000 0.018 0.000 1.548 18 D CB 0.189 41.000 40.800 0.017 0.000 1.523 18 D HN 0.022 nan 8.370 nan 0.000 0.233 19 A N 0.285 123.114 122.820 0.015 0.000 2.586 19 A HA 0.460 4.780 4.320 0.000 0.000 0.298 19 A C 0.004 177.595 177.584 0.013 0.000 1.013 19 A CA 0.442 52.486 52.037 0.011 0.000 0.707 19 A CB 0.314 19.316 19.000 0.003 0.000 1.276 19 A HN 0.408 nan 8.150 nan 0.000 0.414 20 N N 0.484 119.191 118.700 0.013 0.000 2.946 20 N HA -0.242 4.498 4.740 0.000 0.000 0.228 20 N C -0.114 175.406 175.510 0.016 0.000 0.873 20 N CA 2.365 55.423 53.050 0.012 0.000 1.029 20 N CB -1.349 37.142 38.487 0.008 0.000 1.047 20 N HN 1.315 nan 8.380 nan 0.000 0.612 21 D N 0.007 120.420 120.400 0.021 0.000 2.317 21 D HA 0.162 4.802 4.640 0.000 0.000 0.252 21 D C 1.015 177.334 176.300 0.030 0.000 1.174 21 D CA 0.477 54.491 54.000 0.024 0.000 0.866 21 D CB 1.389 42.205 40.800 0.026 0.000 1.127 21 D HN 0.426 nan 8.370 nan 0.000 0.467 22 T N -0.978 113.591 114.554 0.024 0.000 3.014 22 T HA 0.194 4.544 4.350 0.000 0.000 0.250 22 T C 1.831 176.543 174.700 0.019 0.000 1.060 22 T CA 0.345 62.460 62.100 0.025 0.000 1.040 22 T CB 0.036 68.913 68.868 0.016 0.000 0.971 22 T HN 0.411 nan 8.240 nan 0.000 0.497 23 G N 1.669 110.478 108.800 0.015 0.000 2.509 23 G HA2 0.005 3.965 3.960 0.000 0.000 0.218 23 G HA3 0.005 3.965 3.960 0.000 0.000 0.218 23 G C 0.765 175.674 174.900 0.016 0.000 1.124 23 G CA 0.355 45.459 45.100 0.007 0.000 0.776 23 G HN 0.622 nan 8.290 nan 0.000 0.547 24 S N 0.635 116.354 115.700 0.033 0.000 2.702 24 S HA 0.037 4.507 4.470 0.000 0.000 0.314 24 S C 1.945 176.573 174.600 0.047 0.000 1.244 24 S CA 0.775 59.005 58.200 0.050 0.000 1.058 24 S CB 0.293 63.534 63.200 0.067 0.000 0.783 24 S HN 0.360 nan 8.310 nan 0.000 0.503 25 T N 5.283 119.874 114.554 0.062 0.000 2.570 25 T HA -0.219 4.131 4.350 0.000 0.000 0.266 25 T C 1.507 176.237 174.700 0.049 0.000 1.071 25 T CA 2.143 64.282 62.100 0.065 0.000 1.172 25 T CB -0.768 68.188 68.868 0.148 0.000 0.864 25 T HN 0.825 nan 8.240 nan 0.000 0.421 26 E N 0.377 120.617 120.200 0.067 0.000 2.086 26 E HA -0.153 4.197 4.350 0.000 0.000 0.200 26 E C 2.339 178.918 176.600 -0.035 0.000 1.012 26 E CA 1.333 57.754 56.400 0.035 0.000 0.812 26 E CB -0.593 29.169 29.700 0.104 0.000 0.743 26 E HN 0.227 nan 8.360 nan 0.000 0.453 27 V N 1.103 121.037 119.914 0.034 0.000 2.231 27 V HA -0.370 3.750 4.120 0.000 0.000 0.248 27 V C 2.345 178.417 176.094 -0.036 0.000 1.054 27 V CA 2.207 64.525 62.300 0.029 0.000 1.015 27 V CB -0.639 31.226 31.823 0.070 0.000 0.638 27 V HN 0.344 nan 8.190 nan 0.000 0.444 28 Q N -0.721 119.066 119.800 -0.022 0.000 2.096 28 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 28 Q C 2.286 178.251 176.000 -0.059 0.000 0.993 28 Q CA 2.318 58.100 55.803 -0.034 0.000 0.862 28 Q CB -0.544 28.177 28.738 -0.029 0.000 0.915 28 Q HN 0.579 nan 8.270 nan 0.000 0.416 29 V N 1.068 120.940 119.914 -0.071 0.000 2.214 29 V HA -0.331 3.789 4.120 0.000 0.000 0.244 29 V C 2.362 178.367 176.094 -0.150 0.000 1.045 29 V CA 2.090 64.338 62.300 -0.087 0.000 0.993 29 V CB -1.249 30.532 31.823 -0.070 0.000 0.633 29 V HN 0.479 nan 8.190 nan 0.000 0.449 30 A N -0.167 122.475 122.820 -0.297 0.000 1.927 30 A HA -0.237 4.083 4.320 0.000 0.000 0.220 30 A C 2.263 179.724 177.584 -0.205 0.000 1.185 30 A CA 2.332 54.115 52.037 -0.423 0.000 0.639 30 A CB -0.703 17.619 19.000 -1.130 0.000 0.820 30 A HN 0.497 nan 8.150 nan 0.000 0.451 31 L N -0.221 120.922 121.223 -0.134 0.000 1.994 31 L HA -0.140 4.200 4.340 0.000 0.000 0.208 31 L C 2.322 179.164 176.870 -0.047 0.000 1.071 31 L CA 2.123 56.932 54.840 -0.051 0.000 0.745 31 L CB -0.911 41.133 42.059 -0.024 0.000 0.892 31 L HN 0.472 nan 8.230 nan 0.000 0.431 32 L N -0.117 121.075 121.223 -0.051 0.000 2.083 32 L HA -0.208 4.132 4.340 0.000 0.000 0.209 32 L C 2.484 179.333 176.870 -0.035 0.000 1.083 32 L CA 1.731 56.548 54.840 -0.038 0.000 0.752 32 L CB -1.177 40.861 42.059 -0.035 0.000 0.899 32 L HN 0.311 nan 8.230 nan 0.000 0.433 33 T N 0.137 114.662 114.554 -0.048 0.000 2.822 33 T HA -0.215 4.135 4.350 0.000 0.000 0.270 33 T C 1.985 176.676 174.700 -0.016 0.000 1.064 33 T CA 1.215 63.293 62.100 -0.036 0.000 1.131 33 T CB -0.266 68.568 68.868 -0.057 0.000 0.858 33 T HN 0.479 nan 8.240 nan 0.000 0.483 34 A N 1.978 124.787 122.820 -0.018 0.000 1.835 34 A HA -0.186 4.134 4.320 0.000 0.000 0.215 34 A C 2.347 179.940 177.584 0.015 0.000 1.199 34 A CA 1.697 53.732 52.037 -0.003 0.000 0.615 34 A CB -0.831 18.158 19.000 -0.018 0.000 0.838 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 Q N -0.127 119.668 119.800 -0.008 0.000 2.096 35 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 35 Q C 1.977 177.989 176.000 0.020 0.000 0.982 35 Q CA 1.627 57.435 55.803 0.009 0.000 0.850 35 Q CB -0.423 28.303 28.738 -0.020 0.000 0.901 35 Q HN 0.616 nan 8.270 nan 0.000 0.422 36 I N 1.145 121.710 120.570 -0.009 0.000 2.099 36 I HA -0.284 3.886 4.170 0.000 0.000 0.239 36 I C 1.885 177.988 176.117 -0.023 0.000 1.066 36 I CA 1.443 62.727 61.300 -0.027 0.000 1.324 36 I CB -1.146 36.843 38.000 -0.018 0.000 1.037 36 I HN 0.386 nan 8.210 nan 0.000 0.401 37 N N -0.365 118.338 118.700 0.006 0.000 2.573 37 N HA -0.193 4.547 4.740 0.000 0.000 0.187 37 N C 1.784 177.313 175.510 0.032 0.000 1.107 37 N CA 0.508 53.566 53.050 0.013 0.000 0.918 37 N CB -0.011 38.489 38.487 0.022 0.000 0.966 37 N HN 0.535 nan 8.380 nan 0.000 0.448 38 H N 0.170 119.204 119.070 -0.060 0.000 2.388 38 H HA 0.061 4.617 4.556 0.000 0.000 0.304 38 H C 1.923 177.197 175.328 -0.091 0.000 1.049 38 H CA 0.063 56.076 56.048 -0.058 0.000 1.371 38 H CB 0.195 29.926 29.762 -0.053 0.000 1.436 38 H HN 0.022 nan 8.280 nan 0.000 0.544 39 L N 1.802 122.902 121.223 -0.206 0.000 2.197 39 L HA -0.241 4.099 4.340 0.000 0.000 0.215 39 L C 2.466 179.101 176.870 -0.391 0.000 1.095 39 L CA 1.342 55.931 54.840 -0.419 0.000 0.764 39 L CB -1.079 40.593 42.059 -0.644 0.000 0.897 39 L HN 0.439 nan 8.230 nan 0.000 0.436 40 Q N -0.581 119.081 119.800 -0.230 0.000 2.142 40 Q HA -0.240 4.100 4.340 0.000 0.000 0.213 40 Q C 2.136 178.096 176.000 -0.065 0.000 1.004 40 Q CA 1.964 57.709 55.803 -0.096 0.000 0.883 40 Q CB -1.069 27.635 28.738 -0.057 0.000 0.939 40 Q HN 0.581 nan 8.270 nan 0.000 0.413 41 G N 0.258 108.971 108.800 -0.145 0.000 2.524 41 G HA2 -0.343 3.617 3.960 0.000 0.000 0.215 41 G HA3 -0.343 3.617 3.960 0.000 0.000 0.215 41 G C 1.281 176.197 174.900 0.026 0.000 1.239 41 G CA 1.245 46.296 45.100 -0.080 0.000 0.798 41 G HN 0.522 nan 8.290 nan 0.000 0.557 42 H N 0.276 119.264 119.070 -0.136 0.000 2.394 42 H HA -0.072 4.484 4.556 0.000 0.000 0.297 42 H C 2.072 177.507 175.328 0.177 0.000 1.113 42 H CA 1.676 57.692 56.048 -0.054 0.000 1.277 42 H CB -0.530 29.148 29.762 -0.140 0.000 1.370 42 H HN 0.450 nan 8.280 nan 0.000 0.506 43 F N -0.792 118.995 119.950 -0.273 0.000 2.569 43 F HA 0.138 4.665 4.527 0.000 0.000 0.295 43 F C 2.685 178.431 175.800 -0.090 0.000 1.115 43 F CA -0.013 57.828 58.000 -0.265 0.000 1.450 43 F CB -0.012 38.878 39.000 -0.184 0.000 1.107 43 F HN 0.330 nan 8.300 nan 0.000 0.563 44 A N 0.541 123.449 122.820 0.148 0.000 1.917 44 A HA -0.176 4.144 4.320 0.000 0.000 0.219 44 A C 0.906 178.547 177.584 0.095 0.000 1.182 44 A CA 1.362 53.455 52.037 0.094 0.000 0.633 44 A CB -0.540 18.499 19.000 0.065 0.000 0.819 44 A HN 0.352 nan 8.150 nan 0.000 0.448 45 E N -3.765 116.537 120.200 0.171 0.000 2.446 45 E HA 0.509 4.859 4.350 0.000 0.000 0.251 45 E C 0.618 177.370 176.600 0.254 0.000 1.087 45 E CA -0.342 56.156 56.400 0.162 0.000 0.937 45 E CB 0.275 30.065 29.700 0.150 0.000 1.254 45 E HN 0.440 nan 8.360 nan 0.000 0.479 46 H N -0.164 118.875 119.070 -0.053 0.000 4.793 46 H HA -0.353 4.203 4.556 0.000 0.000 0.067 46 H C 0.796 176.023 175.328 -0.168 0.000 0.575 46 H CA 1.830 57.815 56.048 -0.105 0.000 1.074 46 H CB -1.237 28.447 29.762 -0.131 0.000 0.820 46 H HN 0.642 nan 8.280 nan 0.000 0.816 47 K N -2.175 118.184 120.400 -0.069 0.000 10.031 47 K HA -0.351 3.969 4.320 0.000 0.000 0.514 47 K C 1.055 177.494 176.600 -0.268 0.000 0.374 47 K CA 2.158 58.347 56.287 -0.163 0.000 1.951 47 K CB -1.150 31.305 32.500 -0.076 0.000 0.736 47 K HN 0.411 nan 8.250 nan 0.000 1.121 48 K N 1.682 121.933 120.400 -0.250 0.000 2.585 48 K HA -0.082 4.238 4.320 0.000 0.000 0.194 48 K C 0.366 176.475 176.600 -0.819 0.000 1.037 48 K CA 0.713 56.723 56.287 -0.462 0.000 0.964 48 K CB -0.244 32.100 32.500 -0.260 0.000 0.787 48 K HN 0.308 nan 8.250 nan 0.000 0.488 49 D N 1.669 121.754 120.400 -0.525 0.000 2.489 49 D HA -0.051 4.589 4.640 0.000 0.000 0.237 49 D C 0.821 176.864 176.300 -0.428 0.000 1.212 49 D CA 0.135 53.878 54.000 -0.428 0.000 1.058 49 D CB 0.202 40.783 40.800 -0.364 0.000 1.098 49 D HN 0.205 nan 8.370 nan 0.000 0.509 50 H N 2.027 121.053 119.070 -0.074 0.000 2.372 50 H HA -0.077 4.479 4.556 0.000 0.000 0.301 50 H C 1.403 176.756 175.328 0.042 0.000 1.065 50 H CA 0.878 56.904 56.048 -0.038 0.000 1.364 50 H CB -0.168 29.608 29.762 0.024 0.000 1.406 50 H HN 0.534 nan 8.280 nan 0.000 0.521 51 H N 0.701 119.809 119.070 0.064 0.000 2.289 51 H HA -0.095 4.461 4.556 0.000 0.000 0.296 51 H C 2.454 177.831 175.328 0.083 0.000 1.091 51 H CA 1.931 58.017 56.048 0.064 0.000 1.274 51 H CB -0.157 29.636 29.762 0.052 0.000 1.364 51 H HN 0.132 nan 8.280 nan 0.000 0.490 52 S N -0.581 115.254 115.700 0.225 0.000 2.428 52 S HA -0.092 4.378 4.470 0.000 0.000 0.230 52 S C 2.121 176.960 174.600 0.398 0.000 1.014 52 S CA 0.817 59.195 58.200 0.297 0.000 0.957 52 S CB 0.026 63.481 63.200 0.425 0.000 0.784 52 S HN 0.257 nan 8.310 nan 0.000 0.499 53 R N 2.244 122.847 120.500 0.172 0.000 2.073 53 R HA 0.040 4.380 4.340 0.000 0.000 0.234 53 R C 2.249 178.677 176.300 0.214 0.000 1.134 53 R CA 1.530 57.735 56.100 0.174 0.000 0.952 53 R CB -0.468 29.781 30.300 -0.084 0.000 0.850 53 R HN 0.230 nan 8.270 nan 0.000 0.433 54 R N -0.472 120.100 120.500 0.119 0.000 2.154 54 R HA -0.152 4.188 4.340 0.000 0.000 0.248 54 R C 1.962 178.315 176.300 0.088 0.000 1.155 54 R CA 1.864 58.006 56.100 0.070 0.000 0.979 54 R CB -0.744 29.563 30.300 0.012 0.000 0.869 54 R HN 0.480 nan 8.270 nan 0.000 0.452 55 G N 1.149 110.026 108.800 0.127 0.000 2.414 55 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 55 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 55 G C 1.292 176.246 174.900 0.090 0.000 1.188 55 G CA 0.572 45.733 45.100 0.102 0.000 0.783 55 G HN 0.309 nan 8.290 nan 0.000 0.537 56 L N 0.171 121.474 121.223 0.134 0.000 2.043 56 L HA -0.078 4.262 4.340 0.000 0.000 0.212 56 L C 2.631 179.544 176.870 0.072 0.000 1.075 56 L CA 1.480 56.368 54.840 0.079 0.000 0.752 56 L CB -0.611 41.524 42.059 0.126 0.000 0.891 56 L HN 0.120 nan 8.230 nan 0.000 0.432 57 L N -0.400 120.879 121.223 0.093 0.000 2.012 57 L HA -0.194 4.146 4.340 0.000 0.000 0.210 57 L C 2.763 179.654 176.870 0.035 0.000 1.073 57 L CA 1.803 56.679 54.840 0.060 0.000 0.748 57 L CB -1.330 40.762 42.059 0.055 0.000 0.891 57 L HN 0.377 nan 8.230 nan 0.000 0.431 58 R N 0.484 121.003 120.500 0.032 0.000 2.096 58 R HA -0.209 4.131 4.340 0.000 0.000 0.240 58 R C 2.210 178.515 176.300 0.009 0.000 1.139 58 R CA 2.329 58.439 56.100 0.016 0.000 0.952 58 R CB -0.350 29.960 30.300 0.016 0.000 0.854 58 R HN 0.526 nan 8.270 nan 0.000 0.436 59 M N -0.919 118.688 119.600 0.011 0.000 2.200 59 M HA -0.043 4.437 4.480 0.000 0.000 0.265 59 M C 2.177 178.477 176.300 -0.000 0.000 1.066 59 M CA 1.368 56.668 55.300 0.001 0.000 1.127 59 M CB -0.626 31.972 32.600 -0.002 0.000 1.379 59 M HN -0.138 nan 8.290 nan 0.000 0.420 60 V N 2.244 122.163 119.914 0.009 0.000 2.233 60 V HA -0.281 3.839 4.120 0.000 0.000 0.247 60 V C 3.016 179.114 176.094 0.007 0.000 1.050 60 V CA 2.662 64.968 62.300 0.010 0.000 1.010 60 V CB -0.927 30.909 31.823 0.022 0.000 0.637 60 V HN 0.770 nan 8.190 nan 0.000 0.444 61 S N -0.627 115.078 115.700 0.008 0.000 2.382 61 S HA -0.334 4.136 4.470 0.000 0.000 0.228 61 S C 1.900 176.498 174.600 -0.005 0.000 1.027 61 S CA 1.739 59.941 58.200 0.003 0.000 0.991 61 S CB -0.551 62.651 63.200 0.003 0.000 0.823 61 S HN 0.563 nan 8.310 nan 0.000 0.469 62 Q N 1.835 121.630 119.800 -0.008 0.000 2.077 62 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 62 Q C 2.343 178.331 176.000 -0.020 0.000 0.989 62 Q CA 2.019 57.811 55.803 -0.018 0.000 0.853 62 Q CB -0.323 28.404 28.738 -0.019 0.000 0.907 62 Q HN 0.714 nan 8.270 nan 0.000 0.418 63 R N -0.574 119.918 120.500 -0.014 0.000 2.073 63 R HA -0.204 4.136 4.340 0.000 0.000 0.234 63 R C 2.204 178.502 176.300 -0.005 0.000 1.134 63 R CA 1.629 57.722 56.100 -0.011 0.000 0.952 63 R CB -0.168 30.127 30.300 -0.008 0.000 0.850 63 R HN 0.062 nan 8.270 nan 0.000 0.433 64 R N 1.213 121.712 120.500 -0.002 0.000 2.082 64 R HA -0.107 4.233 4.340 0.000 0.000 0.234 64 R C 1.937 178.229 176.300 -0.013 0.000 1.136 64 R CA 2.161 58.260 56.100 -0.002 0.000 0.935 64 R CB -0.395 29.906 30.300 0.002 0.000 0.842 64 R HN 0.185 nan 8.270 nan 0.000 0.430 65 K N -0.148 120.244 120.400 -0.013 0.000 2.293 65 K HA -0.151 4.169 4.320 0.000 0.000 0.204 65 K C 1.856 178.451 176.600 -0.009 0.000 1.045 65 K CA 1.400 57.678 56.287 -0.014 0.000 0.933 65 K CB -0.136 32.350 32.500 -0.022 0.000 0.736 65 K HN 0.218 nan 8.250 nan 0.000 0.463 66 L N 0.001 121.216 121.223 -0.013 0.000 2.071 66 L HA -0.097 4.243 4.340 0.000 0.000 0.201 66 L C 2.209 179.105 176.870 0.043 0.000 1.076 66 L CA 0.748 55.593 54.840 0.007 0.000 0.755 66 L CB -0.541 41.510 42.059 -0.014 0.000 0.915 66 L HN 0.166 nan 8.230 nan 0.000 0.445 67 L N 0.264 121.474 121.223 -0.020 0.000 1.978 67 L HA -0.324 4.016 4.340 0.000 0.000 0.218 67 L C 2.306 178.988 176.870 -0.313 0.000 1.075 67 L CA 1.768 56.522 54.840 -0.144 0.000 0.767 67 L CB -0.970 41.032 42.059 -0.094 0.000 0.890 67 L HN 0.331 nan 8.230 nan 0.000 0.434 68 D N -1.082 119.192 120.400 -0.211 0.000 2.191 68 D HA -0.286 4.354 4.640 0.000 0.000 0.195 68 D C 1.770 177.989 176.300 -0.135 0.000 1.003 68 D CA 1.692 55.578 54.000 -0.190 0.000 0.867 68 D CB -0.426 40.328 40.800 -0.077 0.000 0.926 68 D HN 0.448 nan 8.370 nan 0.000 0.450 69 Y N 0.835 121.038 120.300 -0.160 0.000 2.109 69 Y HA -0.093 4.457 4.550 0.000 0.000 0.285 69 Y C 2.269 178.100 175.900 -0.116 0.000 1.131 69 Y CA 1.144 59.178 58.100 -0.110 0.000 1.121 69 Y CB -0.590 37.826 38.460 -0.074 0.000 0.987 69 Y HN -0.024 nan 8.280 nan 0.000 0.495 70 L N 0.992 122.175 121.223 -0.068 0.000 2.013 70 L HA -0.296 4.044 4.340 0.000 0.000 0.212 70 L C 2.745 179.492 176.870 -0.204 0.000 1.073 70 L CA 2.155 56.922 54.840 -0.121 0.000 0.753 70 L CB -0.624 41.459 42.059 0.039 0.000 0.890 70 L HN 0.274 nan 8.230 nan 0.000 0.432 71 K N 0.383 120.582 120.400 -0.335 0.000 2.074 71 K HA -0.246 4.074 4.320 0.000 0.000 0.209 71 K C 2.075 178.583 176.600 -0.154 0.000 1.048 71 K CA 1.739 57.876 56.287 -0.250 0.000 0.926 71 K CB -0.194 32.007 32.500 -0.500 0.000 0.713 71 K HN 0.403 nan 8.250 nan 0.000 0.444 72 R N 0.312 120.675 120.500 -0.227 0.000 2.062 72 R HA -0.032 4.308 4.340 0.000 0.000 0.231 72 R C 2.319 178.492 176.300 -0.212 0.000 1.136 72 R CA 1.244 57.225 56.100 -0.199 0.000 0.948 72 R CB -0.187 29.983 30.300 -0.217 0.000 0.845 72 R HN 0.108 nan 8.270 nan 0.000 0.430 73 K N 0.255 120.448 120.400 -0.345 0.000 2.280 73 K HA -0.080 4.240 4.320 0.000 0.000 0.202 73 K C 0.298 176.816 176.600 -0.137 0.000 1.047 73 K CA 0.822 56.941 56.287 -0.280 0.000 0.942 73 K CB -0.064 32.180 32.500 -0.426 0.000 0.739 73 K HN 0.210 nan 8.250 nan 0.000 0.457 74 D N -0.404 119.936 120.400 -0.100 0.000 2.492 74 D HA -0.004 4.636 4.640 0.000 0.000 0.229 74 D C 0.622 176.937 176.300 0.024 0.000 1.345 74 D CA -0.061 53.922 54.000 -0.027 0.000 0.912 74 D CB 0.505 41.300 40.800 -0.008 0.000 1.526 74 D HN -0.288 nan 8.370 nan 0.000 0.505 75 V N 2.333 122.266 119.914 0.032 0.000 2.453 75 V HA -0.268 3.852 4.120 0.000 0.000 0.252 75 V C 2.639 178.795 176.094 0.104 0.000 1.068 75 V CA 2.442 64.799 62.300 0.095 0.000 1.070 75 V CB -0.834 31.028 31.823 0.064 0.000 0.664 75 V HN 0.606 nan 8.190 nan 0.000 0.461 76 A N 0.063 122.918 122.820 0.058 0.000 1.828 76 A HA -0.228 4.092 4.320 0.000 0.000 0.215 76 A C 2.404 180.018 177.584 0.050 0.000 1.203 76 A CA 1.983 54.044 52.037 0.040 0.000 0.614 76 A CB -0.645 18.370 19.000 0.026 0.000 0.844 76 A HN 0.424 nan 8.150 nan 0.000 0.445 77 R N -2.015 118.524 120.500 0.065 0.000 2.113 77 R HA -0.244 4.096 4.340 0.000 0.000 0.244 77 R C 2.170 178.536 176.300 0.111 0.000 1.142 77 R CA 2.197 58.345 56.100 0.080 0.000 0.953 77 R CB -0.711 29.639 30.300 0.083 0.000 0.860 77 R HN 0.707 nan 8.270 nan 0.000 0.438 78 Y N 1.695 121.998 120.300 0.006 0.000 2.030 78 Y HA -0.322 4.228 4.550 0.000 0.000 0.274 78 Y C 2.539 178.443 175.900 0.008 0.000 1.153 78 Y CA 2.258 60.360 58.100 0.004 0.000 1.115 78 Y CB -1.115 37.341 38.460 -0.007 0.000 0.969 78 Y HN 0.221 nan 8.280 nan 0.000 0.488 79 T N -0.859 113.508 114.554 -0.312 0.000 2.635 79 T HA -0.266 4.084 4.350 0.000 0.000 0.267 79 T C 1.658 176.233 174.700 -0.209 0.000 1.040 79 T CA 1.792 63.661 62.100 -0.385 0.000 1.156 79 T CB -0.710 68.053 68.868 -0.174 0.000 0.863 79 T HN 0.494 nan 8.240 nan 0.000 0.430 80 Q N 1.050 120.797 119.800 -0.088 0.000 2.437 80 Q HA 0.126 4.466 4.340 0.000 0.000 0.210 80 Q C 2.356 178.353 176.000 -0.006 0.000 0.972 80 Q CA 0.803 56.587 55.803 -0.032 0.000 0.903 80 Q CB -0.389 28.352 28.738 0.005 0.000 0.967 80 Q HN 0.695 nan 8.270 nan 0.000 0.486 81 L N -1.377 119.831 121.223 -0.024 0.000 2.202 81 L HA 0.019 4.359 4.340 0.000 0.000 0.205 81 L C 2.036 178.887 176.870 -0.031 0.000 1.083 81 L CA 0.601 55.453 54.840 0.020 0.000 0.790 81 L CB -0.083 42.007 42.059 0.052 0.000 0.942 81 L HN -0.016 nan 8.230 nan 0.000 0.452 82 I N 0.658 121.151 120.570 -0.127 0.000 2.179 82 I HA -0.306 3.864 4.170 0.000 0.000 0.242 82 I C 2.566 178.648 176.117 -0.058 0.000 1.088 82 I CA 1.779 63.006 61.300 -0.122 0.000 1.357 82 I CB -0.583 37.279 38.000 -0.230 0.000 1.051 82 I HN 0.445 nan 8.210 nan 0.000 0.409 83 E N 1.802 121.971 120.200 -0.051 0.000 2.113 83 E HA -0.306 4.044 4.350 0.000 0.000 0.210 83 E C 2.176 178.788 176.600 0.020 0.000 1.040 83 E CA 1.864 58.255 56.400 -0.016 0.000 0.847 83 E CB -0.071 29.623 29.700 -0.010 0.000 0.755 83 E HN 0.465 nan 8.360 nan 0.000 0.459 84 R N -0.483 120.054 120.500 0.061 0.000 2.316 84 R HA 0.009 4.349 4.340 0.000 0.000 0.202 84 R C 1.842 178.199 176.300 0.094 0.000 1.029 84 R CA 0.487 56.657 56.100 0.117 0.000 1.018 84 R CB 0.090 30.543 30.300 0.256 0.000 0.888 84 R HN 0.306 nan 8.270 nan 0.000 0.471 85 L N -1.222 120.018 121.223 0.030 0.000 2.749 85 L HA 0.294 4.634 4.340 0.000 0.000 0.242 85 L C 0.733 177.602 176.870 -0.002 0.000 1.103 85 L CA -0.054 54.783 54.840 -0.004 0.000 0.906 85 L CB 0.660 42.686 42.059 -0.056 0.000 1.228 85 L HN 0.185 nan 8.230 nan 0.000 0.517 86 G N 2.189 110.986 108.800 -0.004 0.000 2.296 86 G HA2 -0.229 3.731 3.960 0.000 0.000 0.263 86 G HA3 -0.229 3.731 3.960 0.000 0.000 0.263 86 G C -0.483 174.414 174.900 -0.005 0.000 0.887 86 G CA 0.414 45.510 45.100 -0.006 0.000 1.318 86 G HN 0.203 nan 8.290 nan 0.000 0.403 87 L N -0.974 120.242 121.223 -0.011 0.000 2.251 87 L HA 0.786 5.126 4.340 0.000 0.000 0.244 87 L C 1.303 178.179 176.870 0.010 0.000 1.095 87 L CA -0.878 53.965 54.840 0.005 0.000 0.910 87 L CB 1.106 43.175 42.059 0.018 0.000 1.516 87 L HN 0.404 nan 8.230 nan 0.000 0.429 88 R N 0.201 120.722 120.500 0.036 0.000 3.154 88 R HA -0.238 4.102 4.340 0.000 0.000 0.235 88 R C -0.039 176.278 176.300 0.028 0.000 0.808 88 R CA 2.065 58.196 56.100 0.051 0.000 1.801 88 R CB -0.886 29.461 30.300 0.078 0.000 1.411 88 R HN 0.817 nan 8.270 nan 0.000 0.589 89 R N 0.000 120.506 120.500 0.009 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.103 56.100 0.005 0.000 0.921 89 R CB 0.000 30.306 30.300 0.010 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535