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 3ofy_1_O DATA FIRST_RESID 1 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 L N 3.070 124.283 121.223 -0.015 0.000 2.470 2 L HA 0.634 4.974 4.340 0.000 0.000 0.268 2 L C -0.161 176.682 176.870 -0.045 0.000 0.964 2 L CA -0.260 54.553 54.840 -0.045 0.000 0.839 2 L CB 1.823 43.861 42.059 -0.034 0.000 1.276 2 L HN 0.324 nan 8.230 nan 0.000 0.403 3 S N 1.443 117.103 115.700 -0.065 0.000 2.563 3 S HA 0.061 4.531 4.470 0.000 0.000 0.284 3 S C 1.060 175.640 174.600 -0.034 0.000 1.331 3 S CA 0.260 58.432 58.200 -0.048 0.000 1.047 3 S CB 0.477 63.643 63.200 -0.057 0.000 0.859 3 S HN 0.736 nan 8.310 nan 0.000 0.514 4 T N 1.837 116.377 114.554 -0.023 0.000 2.708 4 T HA -0.121 4.229 4.350 0.000 0.000 0.266 4 T C 1.673 176.365 174.700 -0.014 0.000 1.037 4 T CA 1.666 63.757 62.100 -0.015 0.000 1.146 4 T CB -0.485 68.377 68.868 -0.010 0.000 0.865 4 T HN 0.758 nan 8.240 nan 0.000 0.435 5 E N 0.892 121.083 120.200 -0.015 0.000 2.086 5 E HA -0.206 4.144 4.350 0.000 0.000 0.200 5 E C 2.532 179.124 176.600 -0.013 0.000 1.012 5 E CA 1.214 57.607 56.400 -0.012 0.000 0.812 5 E CB -0.251 29.441 29.700 -0.014 0.000 0.743 5 E HN 0.506 nan 8.360 nan 0.000 0.453 6 A N 1.120 123.926 122.820 -0.024 0.000 1.835 6 A HA -0.236 4.084 4.320 0.000 0.000 0.215 6 A C 2.523 180.097 177.584 -0.015 0.000 1.199 6 A CA 2.794 54.815 52.037 -0.028 0.000 0.615 6 A CB -1.412 17.555 19.000 -0.055 0.000 0.838 6 A HN 0.457 nan 8.150 nan 0.000 0.444 7 T N -1.603 112.939 114.554 -0.019 0.000 2.652 7 T HA -0.101 4.249 4.350 0.000 0.000 0.267 7 T C 1.973 176.675 174.700 0.003 0.000 1.039 7 T CA 2.439 64.533 62.100 -0.011 0.000 1.153 7 T CB -0.952 67.909 68.868 -0.012 0.000 0.863 7 T HN 0.829 nan 8.240 nan 0.000 0.428 8 A N 2.177 124.999 122.820 0.003 0.000 1.958 8 A HA -0.178 4.142 4.320 0.000 0.000 0.221 8 A C 2.398 179.993 177.584 0.019 0.000 1.178 8 A CA 2.345 54.387 52.037 0.010 0.000 0.642 8 A CB -0.926 18.077 19.000 0.005 0.000 0.816 8 A HN 0.700 nan 8.150 nan 0.000 0.453 9 K N -0.366 120.046 120.400 0.019 0.000 1.965 9 K HA -0.097 4.223 4.320 0.000 0.000 0.214 9 K C 1.898 178.532 176.600 0.057 0.000 1.046 9 K CA 1.744 58.050 56.287 0.031 0.000 0.944 9 K CB -0.388 32.128 32.500 0.027 0.000 0.726 9 K HN 0.459 nan 8.250 nan 0.000 0.441 10 I N 1.368 121.973 120.570 0.058 0.000 2.315 10 I HA -0.295 3.875 4.170 0.000 0.000 0.251 10 I C 2.274 178.457 176.117 0.110 0.000 1.125 10 I CA 0.901 62.259 61.300 0.095 0.000 1.392 10 I CB -0.178 37.831 38.000 0.016 0.000 1.065 10 I HN 0.095 nan 8.210 nan 0.000 0.424 11 V N 1.010 120.962 119.914 0.063 0.000 2.252 11 V HA -0.334 3.786 4.120 0.000 0.000 0.249 11 V C 2.590 178.730 176.094 0.077 0.000 1.056 11 V CA 2.522 64.859 62.300 0.061 0.000 1.022 11 V CB -0.790 31.055 31.823 0.036 0.000 0.641 11 V HN 0.620 nan 8.190 nan 0.000 0.445 12 S N -0.920 114.818 115.700 0.064 0.000 2.371 12 S HA -0.169 4.301 4.470 0.000 0.000 0.224 12 S C 1.761 176.396 174.600 0.059 0.000 1.029 12 S CA 1.084 59.315 58.200 0.050 0.000 0.978 12 S CB -0.379 62.840 63.200 0.032 0.000 0.833 12 S HN 0.508 nan 8.310 nan 0.000 0.466 13 E N 1.648 121.903 120.200 0.092 0.000 2.012 13 E HA -0.081 4.269 4.350 0.000 0.000 0.211 13 E C 1.284 177.911 176.600 0.046 0.000 1.029 13 E CA 1.630 58.085 56.400 0.091 0.000 0.867 13 E CB -0.706 29.131 29.700 0.228 0.000 0.790 13 E HN 0.633 nan 8.360 nan 0.000 0.482 14 F N 0.471 120.418 119.950 -0.004 0.000 2.769 14 F HA 0.236 4.763 4.527 0.000 0.000 0.304 14 F C 1.142 176.942 175.800 -0.001 0.000 1.158 14 F CA 0.318 58.316 58.000 -0.005 0.000 1.398 14 F CB -0.429 38.567 39.000 -0.006 0.000 1.094 14 F HN -0.061 nan 8.300 nan 0.000 0.553 15 G N 1.174 110.055 108.800 0.135 0.000 2.195 15 G HA2 -0.102 3.858 3.960 0.000 0.000 0.264 15 G HA3 -0.102 3.858 3.960 0.000 0.000 0.264 15 G C 1.353 176.284 174.900 0.052 0.000 1.148 15 G CA -0.274 44.874 45.100 0.081 0.000 1.023 15 G HN 0.102 nan 8.290 nan 0.000 0.429 16 R N 1.652 122.187 120.500 0.059 0.000 2.112 16 R HA -0.113 4.227 4.340 0.000 0.000 0.242 16 R C 0.433 176.746 176.300 0.023 0.000 1.137 16 R CA 1.990 58.115 56.100 0.041 0.000 0.944 16 R CB -0.007 30.320 30.300 0.045 0.000 0.857 16 R HN 0.679 nan 8.270 nan 0.000 0.435 17 D N -2.376 118.038 120.400 0.023 0.000 2.855 17 D HA 0.262 4.902 4.640 0.000 0.000 0.231 17 D C -0.921 175.388 176.300 0.014 0.000 1.225 17 D CA -0.370 53.639 54.000 0.015 0.000 1.074 17 D CB -0.119 40.691 40.800 0.015 0.000 1.235 17 D HN 0.054 nan 8.370 nan 0.000 0.635 18 A N 0.782 123.609 122.820 0.011 0.000 2.805 18 A HA 0.366 4.686 4.320 0.000 0.000 0.301 18 A C 0.140 177.733 177.584 0.014 0.000 1.557 18 A CA 0.222 52.266 52.037 0.011 0.000 1.254 18 A CB -1.332 17.672 19.000 0.007 0.000 1.114 18 A HN 0.605 nan 8.150 nan 0.000 0.553 19 N N 1.258 119.969 118.700 0.019 0.000 2.590 19 N HA -0.166 4.574 4.740 0.000 0.000 0.273 19 N C -1.137 174.386 175.510 0.022 0.000 1.210 19 N CA 1.281 54.343 53.050 0.021 0.000 0.676 19 N CB -0.974 37.523 38.487 0.016 0.000 0.881 19 N HN 0.914 nan 8.380 nan 0.000 0.550 20 D N -0.887 119.530 120.400 0.028 0.000 2.863 20 D HA 0.445 5.085 4.640 0.000 0.000 0.245 20 D C 1.100 177.419 176.300 0.032 0.000 1.211 20 D CA -0.169 53.848 54.000 0.028 0.000 0.888 20 D CB 1.119 41.936 40.800 0.029 0.000 1.483 20 D HN 0.178 nan 8.370 nan 0.000 0.533 21 T N -0.665 113.905 114.554 0.027 0.000 3.014 21 T HA 0.116 4.466 4.350 0.000 0.000 0.263 21 T C 1.898 176.616 174.700 0.029 0.000 1.078 21 T CA 0.601 62.717 62.100 0.027 0.000 1.135 21 T CB -0.217 68.662 68.868 0.019 0.000 0.895 21 T HN 0.491 nan 8.240 nan 0.000 0.480 22 G N 1.315 110.134 108.800 0.032 0.000 2.534 22 G HA2 0.034 3.994 3.960 0.000 0.000 0.217 22 G HA3 0.034 3.994 3.960 0.000 0.000 0.217 22 G C 0.743 175.673 174.900 0.050 0.000 1.128 22 G CA 0.242 45.364 45.100 0.036 0.000 0.784 22 G HN 0.602 nan 8.290 nan 0.000 0.542 23 S N 0.254 115.985 115.700 0.052 0.000 2.593 23 S HA 0.073 4.543 4.470 0.000 0.000 0.300 23 S C 1.889 176.532 174.600 0.072 0.000 1.267 23 S CA 0.651 58.890 58.200 0.064 0.000 1.065 23 S CB 0.507 63.747 63.200 0.066 0.000 0.807 23 S HN 0.304 nan 8.310 nan 0.000 0.499 24 T N 5.191 119.797 114.554 0.088 0.000 2.614 24 T HA -0.131 4.219 4.350 0.000 0.000 0.263 24 T C 1.596 176.342 174.700 0.076 0.000 1.055 24 T CA 1.733 63.893 62.100 0.100 0.000 1.162 24 T CB -0.541 68.407 68.868 0.133 0.000 0.863 24 T HN 0.804 nan 8.240 nan 0.000 0.414 25 E N 0.327 120.578 120.200 0.085 0.000 2.187 25 E HA -0.150 4.200 4.350 0.000 0.000 0.199 25 E C 2.258 178.907 176.600 0.082 0.000 1.004 25 E CA 0.971 57.434 56.400 0.106 0.000 0.813 25 E CB -0.313 29.485 29.700 0.163 0.000 0.736 25 E HN 0.241 nan 8.360 nan 0.000 0.468 26 V N 1.135 121.098 119.914 0.082 0.000 2.261 26 V HA -0.300 3.820 4.120 0.000 0.000 0.246 26 V C 2.293 178.367 176.094 -0.032 0.000 1.047 26 V CA 1.912 64.240 62.300 0.046 0.000 1.015 26 V CB -0.491 31.368 31.823 0.061 0.000 0.642 26 V HN 0.293 nan 8.190 nan 0.000 0.446 27 Q N -0.560 119.237 119.800 -0.006 0.000 2.030 27 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 27 Q C 2.350 178.319 176.000 -0.051 0.000 0.986 27 Q CA 2.038 57.831 55.803 -0.017 0.000 0.843 27 Q CB -0.511 28.235 28.738 0.013 0.000 0.904 27 Q HN 0.531 nan 8.270 nan 0.000 0.420 28 V N 1.405 121.287 119.914 -0.053 0.000 2.219 28 V HA -0.362 3.758 4.120 0.000 0.000 0.248 28 V C 2.409 178.406 176.094 -0.161 0.000 1.053 28 V CA 2.049 64.303 62.300 -0.077 0.000 1.009 28 V CB -1.296 30.492 31.823 -0.059 0.000 0.636 28 V HN 0.482 nan 8.190 nan 0.000 0.445 29 A N -0.315 122.320 122.820 -0.310 0.000 1.881 29 A HA -0.307 4.013 4.320 0.000 0.000 0.219 29 A C 2.236 179.648 177.584 -0.287 0.000 1.215 29 A CA 2.666 54.395 52.037 -0.514 0.000 0.648 29 A CB -0.926 17.410 19.000 -1.107 0.000 0.832 29 A HN 0.498 nan 8.150 nan 0.000 0.455 30 L N -0.874 120.227 121.223 -0.204 0.000 1.991 30 L HA -0.294 4.046 4.340 0.000 0.000 0.221 30 L C 2.762 179.588 176.870 -0.074 0.000 1.079 30 L CA 1.975 56.750 54.840 -0.107 0.000 0.778 30 L CB -0.660 41.361 42.059 -0.064 0.000 0.893 30 L HN 0.479 nan 8.230 nan 0.000 0.437 31 L N -1.211 119.974 121.223 -0.064 0.000 1.970 31 L HA -0.250 4.090 4.340 0.000 0.000 0.212 31 L C 2.580 179.430 176.870 -0.035 0.000 1.071 31 L CA 1.965 56.784 54.840 -0.034 0.000 0.751 31 L CB -1.240 40.804 42.059 -0.025 0.000 0.889 31 L HN 0.349 nan 8.230 nan 0.000 0.432 32 T N 0.335 114.850 114.554 -0.066 0.000 2.505 32 T HA -0.363 3.987 4.350 0.000 0.000 0.259 32 T C 1.953 176.635 174.700 -0.031 0.000 1.158 32 T CA 1.960 64.024 62.100 -0.059 0.000 1.190 32 T CB -0.669 68.134 68.868 -0.108 0.000 0.864 32 T HN 0.499 nan 8.240 nan 0.000 0.413 33 A N 1.440 124.227 122.820 -0.056 0.000 1.906 33 A HA -0.327 3.993 4.320 0.000 0.000 0.222 33 A C 2.312 179.921 177.584 0.042 0.000 1.282 33 A CA 2.467 54.495 52.037 -0.015 0.000 0.675 33 A CB -1.050 17.925 19.000 -0.042 0.000 0.838 33 A HN 0.470 nan 8.150 nan 0.000 0.469 34 Q N -0.501 119.321 119.800 0.037 0.000 2.084 34 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 34 Q C 2.119 178.184 176.000 0.108 0.000 0.978 34 Q CA 1.572 57.429 55.803 0.090 0.000 0.844 34 Q CB -0.386 28.387 28.738 0.057 0.000 0.898 34 Q HN 0.803 nan 8.270 nan 0.000 0.426 35 I N 0.794 121.403 120.570 0.065 0.000 2.335 35 I HA -0.306 3.864 4.170 0.000 0.000 0.251 35 I C 1.391 177.554 176.117 0.076 0.000 1.129 35 I CA 1.083 62.421 61.300 0.063 0.000 1.402 35 I CB -0.258 37.758 38.000 0.027 0.000 1.069 35 I HN 0.225 nan 8.210 nan 0.000 0.424 36 N N -0.104 118.641 118.700 0.075 0.000 2.132 36 N HA -0.183 4.557 4.740 0.000 0.000 0.187 36 N C 1.843 177.416 175.510 0.105 0.000 1.038 36 N CA 1.042 54.138 53.050 0.077 0.000 0.846 36 N CB -0.495 38.029 38.487 0.062 0.000 1.012 36 N HN 0.302 nan 8.380 nan 0.000 0.429 37 H N 0.617 119.712 119.070 0.043 0.000 2.325 37 H HA -0.109 4.447 4.556 0.000 0.000 0.293 37 H C 1.735 177.110 175.328 0.078 0.000 1.106 37 H CA 1.440 57.516 56.048 0.046 0.000 1.247 37 H CB -0.525 29.253 29.762 0.027 0.000 1.359 37 H HN 0.102 nan 8.280 nan 0.000 0.488 38 L N 0.809 121.998 121.223 -0.058 0.000 2.353 38 L HA -0.100 4.240 4.340 0.000 0.000 0.220 38 L C 2.415 179.369 176.870 0.140 0.000 1.133 38 L CA 1.712 56.525 54.840 -0.045 0.000 0.798 38 L CB -1.081 41.067 42.059 0.149 0.000 0.922 38 L HN 0.503 nan 8.230 nan 0.000 0.445 39 Q N -1.043 118.830 119.800 0.121 0.000 2.079 39 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 39 Q C 2.091 178.146 176.000 0.092 0.000 0.974 39 Q CA 1.613 57.512 55.803 0.160 0.000 0.840 39 Q CB -0.402 28.389 28.738 0.089 0.000 0.898 39 Q HN 0.518 nan 8.270 nan 0.000 0.430 40 G N -0.956 107.844 108.800 0.000 0.000 2.479 40 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 40 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 40 G C 1.048 175.900 174.900 -0.080 0.000 1.115 40 G CA 1.202 46.276 45.100 -0.043 0.000 0.757 40 G HN 0.535 nan 8.290 nan 0.000 0.560 41 H N -0.282 118.680 119.070 -0.181 0.000 2.294 41 H HA 0.097 4.653 4.556 0.000 0.000 0.306 41 H C 1.912 177.078 175.328 -0.270 0.000 1.065 41 H CA 1.130 57.032 56.048 -0.243 0.000 1.343 41 H CB -0.276 29.263 29.762 -0.373 0.000 1.396 41 H HN 0.291 nan 8.280 nan 0.000 0.506 42 F N 0.582 120.543 119.950 0.019 0.000 2.546 42 F HA 0.056 4.583 4.527 0.000 0.000 0.298 42 F C 2.503 178.225 175.800 -0.131 0.000 1.120 42 F CA 0.424 58.399 58.000 -0.042 0.000 1.456 42 F CB -0.388 38.647 39.000 0.058 0.000 1.088 42 F HN 0.357 nan 8.300 nan 0.000 0.572 43 A N 0.095 122.906 122.820 -0.015 0.000 1.834 43 A HA -0.211 4.109 4.320 0.000 0.000 0.216 43 A C 1.413 178.880 177.584 -0.195 0.000 1.203 43 A CA 1.279 53.269 52.037 -0.079 0.000 0.621 43 A CB -0.813 18.136 19.000 -0.084 0.000 0.841 43 A HN 0.378 nan 8.150 nan 0.000 0.446 44 E N -1.114 118.851 120.200 -0.391 0.000 2.605 44 E HA 0.216 4.566 4.350 0.000 0.000 0.255 44 E C -0.313 175.841 176.600 -0.743 0.000 1.369 44 E CA 0.064 56.109 56.400 -0.591 0.000 1.017 44 E CB 0.071 29.289 29.700 -0.803 0.000 1.086 44 E HN 0.659 nan 8.360 nan 0.000 0.605 45 H N -0.508 118.440 119.070 -0.203 0.000 1.968 45 H HA -0.181 4.375 4.556 0.000 0.000 0.317 45 H C -0.105 175.127 175.328 -0.160 0.000 0.854 45 H CA 1.016 56.942 56.048 -0.203 0.000 1.048 45 H CB -1.294 28.304 29.762 -0.274 0.000 1.569 45 H HN 0.409 nan 8.280 nan 0.000 0.301 46 K N 1.174 121.554 120.400 -0.033 0.000 2.487 46 K HA -0.014 4.306 4.320 0.000 0.000 0.192 46 K C 0.813 177.373 176.600 -0.066 0.000 1.027 46 K CA 0.798 57.095 56.287 0.016 0.000 1.054 46 K CB 0.231 32.732 32.500 0.002 0.000 0.824 46 K HN 0.328 nan 8.250 nan 0.000 0.510 47 K N 0.755 121.090 120.400 -0.109 0.000 2.387 47 K HA 0.012 4.332 4.320 0.000 0.000 0.198 47 K C -0.014 176.384 176.600 -0.336 0.000 1.022 47 K CA 0.226 56.343 56.287 -0.284 0.000 1.128 47 K CB 0.170 32.623 32.500 -0.079 0.000 0.853 47 K HN -0.036 nan 8.250 nan 0.000 0.523 48 D N 0.842 121.173 120.400 -0.114 0.000 2.845 48 D HA -0.004 4.636 4.640 0.000 0.000 0.235 48 D C 0.560 176.976 176.300 0.193 0.000 1.158 48 D CA 0.062 54.102 54.000 0.067 0.000 0.990 48 D CB -0.096 40.782 40.800 0.129 0.000 1.094 48 D HN 0.201 nan 8.370 nan 0.000 0.486 49 H N 0.278 119.506 119.070 0.264 0.000 2.352 49 H HA -0.132 4.424 4.556 0.000 0.000 0.299 49 H C 1.243 176.690 175.328 0.197 0.000 1.097 49 H CA 1.236 57.402 56.048 0.196 0.000 1.311 49 H CB -0.122 29.712 29.762 0.120 0.000 1.377 49 H HN 0.519 nan 8.280 nan 0.000 0.504 50 H N 0.549 119.760 119.070 0.235 0.000 2.353 50 H HA -0.103 4.453 4.556 0.000 0.000 0.298 50 H C 2.421 177.847 175.328 0.164 0.000 1.103 50 H CA 2.006 58.149 56.048 0.159 0.000 1.293 50 H CB 0.085 29.913 29.762 0.111 0.000 1.372 50 H HN 0.198 nan 8.280 nan 0.000 0.501 51 S N -0.417 115.493 115.700 0.349 0.000 2.395 51 S HA -0.057 4.413 4.470 0.000 0.000 0.225 51 S C 2.025 176.884 174.600 0.430 0.000 1.027 51 S CA 0.588 58.990 58.200 0.336 0.000 0.965 51 S CB 0.037 63.398 63.200 0.268 0.000 0.812 51 S HN 0.344 nan 8.310 nan 0.000 0.482 52 R N 1.554 122.321 120.500 0.445 0.000 2.105 52 R HA -0.024 4.316 4.340 0.000 0.000 0.239 52 R C 2.490 178.762 176.300 -0.047 0.000 1.135 52 R CA 1.173 57.225 56.100 -0.079 0.000 0.967 52 R CB -0.141 30.030 30.300 -0.216 0.000 0.861 52 R HN 0.265 nan 8.270 nan 0.000 0.442 53 R N -0.491 120.033 120.500 0.039 0.000 2.096 53 R HA -0.093 4.247 4.340 0.000 0.000 0.235 53 R C 2.125 178.435 176.300 0.016 0.000 1.127 53 R CA 1.578 57.681 56.100 0.005 0.000 0.968 53 R CB -0.459 29.838 30.300 -0.006 0.000 0.861 53 R HN 0.388 nan 8.270 nan 0.000 0.440 54 G N 1.069 109.904 108.800 0.059 0.000 2.432 54 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 54 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 54 G C 1.276 176.204 174.900 0.047 0.000 1.135 54 G CA 0.665 45.800 45.100 0.059 0.000 0.767 54 G HN 0.314 nan 8.290 nan 0.000 0.550 55 L N 0.467 121.717 121.223 0.044 0.000 1.988 55 L HA 0.135 4.475 4.340 0.000 0.000 0.207 55 L C 2.717 179.565 176.870 -0.037 0.000 1.071 55 L CA 1.370 56.211 54.840 0.002 0.000 0.744 55 L CB -0.491 41.505 42.059 -0.106 0.000 0.893 55 L HN 0.191 nan 8.230 nan 0.000 0.433 56 L N -0.329 120.853 121.223 -0.068 0.000 2.129 56 L HA -0.242 4.098 4.340 0.000 0.000 0.212 56 L C 2.754 179.609 176.870 -0.026 0.000 1.087 56 L CA 1.627 56.435 54.840 -0.054 0.000 0.757 56 L CB -0.749 41.276 42.059 -0.057 0.000 0.896 56 L HN 0.369 nan 8.230 nan 0.000 0.434 57 R N 0.459 120.950 120.500 -0.014 0.000 2.189 57 R HA -0.104 4.236 4.340 0.000 0.000 0.223 57 R C 2.171 178.472 176.300 0.000 0.000 1.092 57 R CA 0.950 57.047 56.100 -0.005 0.000 0.989 57 R CB 0.003 30.303 30.300 0.001 0.000 0.876 57 R HN 0.388 nan 8.270 nan 0.000 0.457 58 M N -0.632 118.969 119.600 0.002 0.000 2.248 58 M HA -0.042 4.438 4.480 0.000 0.000 0.265 58 M C 2.111 178.412 176.300 0.002 0.000 1.079 58 M CA 0.824 56.127 55.300 0.006 0.000 1.150 58 M CB -0.073 32.535 32.600 0.014 0.000 1.366 58 M HN -0.097 nan 8.290 nan 0.000 0.433 59 V N 0.705 120.615 119.914 -0.006 0.000 2.252 59 V HA -0.277 3.843 4.120 0.000 0.000 0.249 59 V C 2.481 178.577 176.094 0.003 0.000 1.056 59 V CA 2.428 64.725 62.300 -0.006 0.000 1.022 59 V CB -1.220 30.593 31.823 -0.018 0.000 0.641 59 V HN 0.446 nan 8.190 nan 0.000 0.445 60 S N -0.967 114.733 115.700 0.000 0.000 2.368 60 S HA -0.254 4.216 4.470 0.000 0.000 0.225 60 S C 1.996 176.604 174.600 0.012 0.000 1.030 60 S CA 1.314 59.517 58.200 0.005 0.000 0.999 60 S CB -0.418 62.782 63.200 -0.001 0.000 0.844 60 S HN 0.545 nan 8.310 nan 0.000 0.459 61 Q N 1.206 121.011 119.800 0.009 0.000 2.029 61 Q HA -0.200 4.140 4.340 0.000 0.000 0.209 61 Q C 2.362 178.376 176.000 0.024 0.000 0.999 61 Q CA 1.710 57.521 55.803 0.014 0.000 0.857 61 Q CB -0.534 28.210 28.738 0.009 0.000 0.926 61 Q HN 0.550 nan 8.270 nan 0.000 0.415 62 R N 0.313 120.825 120.500 0.019 0.000 2.115 62 R HA -0.222 4.118 4.340 0.000 0.000 0.239 62 R C 2.374 178.704 176.300 0.050 0.000 1.133 62 R CA 2.231 58.346 56.100 0.024 0.000 0.935 62 R CB -0.202 30.105 30.300 0.011 0.000 0.853 62 R HN 0.104 nan 8.270 nan 0.000 0.433 63 R N 0.320 120.849 120.500 0.049 0.000 2.061 63 R HA -0.070 4.270 4.340 0.000 0.000 0.230 63 R C 2.256 178.606 176.300 0.082 0.000 1.140 63 R CA 2.001 58.143 56.100 0.070 0.000 0.940 63 R CB -0.094 30.237 30.300 0.052 0.000 0.839 63 R HN 0.178 nan 8.270 nan 0.000 0.429 64 K N 0.214 120.650 120.400 0.059 0.000 2.189 64 K HA -0.227 4.093 4.320 0.000 0.000 0.207 64 K C 2.033 178.695 176.600 0.102 0.000 1.046 64 K CA 1.483 57.806 56.287 0.061 0.000 0.928 64 K CB -0.206 32.312 32.500 0.030 0.000 0.720 64 K HN 0.240 nan 8.250 nan 0.000 0.458 65 L N 0.511 121.800 121.223 0.109 0.000 2.049 65 L HA -0.153 4.187 4.340 0.000 0.000 0.203 65 L C 2.306 179.302 176.870 0.209 0.000 1.074 65 L CA 0.840 55.778 54.840 0.163 0.000 0.749 65 L CB -0.289 41.839 42.059 0.114 0.000 0.907 65 L HN 0.140 nan 8.230 nan 0.000 0.439 66 L N -0.335 120.999 121.223 0.185 0.000 1.956 66 L HA -0.295 4.045 4.340 0.000 0.000 0.216 66 L C 2.300 179.309 176.870 0.231 0.000 1.073 66 L CA 1.528 56.537 54.840 0.283 0.000 0.762 66 L CB -0.957 41.309 42.059 0.344 0.000 0.889 66 L HN 0.353 nan 8.230 nan 0.000 0.433 67 D N -0.968 119.515 120.400 0.139 0.000 2.239 67 D HA -0.264 4.376 4.640 0.000 0.000 0.202 67 D C 1.798 178.138 176.300 0.066 0.000 0.993 67 D CA 1.505 55.525 54.000 0.033 0.000 0.874 67 D CB -0.281 40.545 40.800 0.043 0.000 0.922 67 D HN 0.412 nan 8.370 nan 0.000 0.464 68 Y N 1.527 121.836 120.300 0.015 0.000 2.153 68 Y HA -0.050 4.500 4.550 0.000 0.000 0.289 68 Y C 1.995 177.912 175.900 0.028 0.000 1.119 68 Y CA 0.720 58.829 58.100 0.014 0.000 1.116 68 Y CB -0.666 37.808 38.460 0.024 0.000 1.004 68 Y HN -0.097 nan 8.280 nan 0.000 0.501 69 L N 1.513 122.618 121.223 -0.197 0.000 2.447 69 L HA -0.185 4.155 4.340 0.000 0.000 0.225 69 L C 1.929 178.744 176.870 -0.091 0.000 1.148 69 L CA 1.978 56.678 54.840 -0.234 0.000 0.808 69 L CB -0.881 41.193 42.059 0.025 0.000 0.928 69 L HN 0.445 nan 8.230 nan 0.000 0.448 70 K N -0.116 120.220 120.400 -0.108 0.000 2.137 70 K HA -0.085 4.235 4.320 0.000 0.000 0.202 70 K C 2.101 178.573 176.600 -0.213 0.000 1.052 70 K CA 0.568 56.682 56.287 -0.287 0.000 0.961 70 K CB 0.169 32.243 32.500 -0.709 0.000 0.741 70 K HN 0.348 nan 8.250 nan 0.000 0.452 71 R N 0.202 120.597 120.500 -0.175 0.000 2.066 71 R HA 0.041 4.381 4.340 0.000 0.000 0.224 71 R C 2.206 178.432 176.300 -0.124 0.000 1.122 71 R CA 0.531 56.559 56.100 -0.120 0.000 0.974 71 R CB -0.121 30.143 30.300 -0.059 0.000 0.871 71 R HN -0.066 nan 8.270 nan 0.000 0.435 72 K N 0.704 120.975 120.400 -0.214 0.000 2.160 72 K HA -0.122 4.198 4.320 0.000 0.000 0.206 72 K C -0.056 176.474 176.600 -0.118 0.000 1.047 72 K CA 1.176 57.341 56.287 -0.203 0.000 0.930 72 K CB -0.159 32.096 32.500 -0.409 0.000 0.720 72 K HN 0.104 nan 8.250 nan 0.000 0.450 73 D N -1.165 119.174 120.400 -0.101 0.000 2.362 73 D HA 0.043 4.683 4.640 0.000 0.000 0.228 73 D C 0.749 177.045 176.300 -0.007 0.000 1.326 73 D CA -0.112 53.861 54.000 -0.045 0.000 0.927 73 D CB 0.522 41.301 40.800 -0.036 0.000 1.501 73 D HN -0.282 nan 8.370 nan 0.000 0.519 74 V N 2.735 122.645 119.914 -0.007 0.000 2.231 74 V HA -0.258 3.862 4.120 0.000 0.000 0.248 74 V C 2.763 178.905 176.094 0.080 0.000 1.054 74 V CA 2.385 64.700 62.300 0.025 0.000 1.015 74 V CB -1.102 30.722 31.823 0.001 0.000 0.638 74 V HN 0.640 nan 8.190 nan 0.000 0.444 75 A N -0.112 122.735 122.820 0.045 0.000 1.940 75 A HA -0.335 3.985 4.320 0.000 0.000 0.221 75 A C 2.407 180.021 177.584 0.051 0.000 1.190 75 A CA 2.623 54.686 52.037 0.042 0.000 0.647 75 A CB -0.607 18.405 19.000 0.020 0.000 0.821 75 A HN 0.558 nan 8.150 nan 0.000 0.457 76 R N -2.795 117.735 120.500 0.051 0.000 2.093 76 R HA -0.029 4.311 4.340 0.000 0.000 0.224 76 R C 2.145 178.487 176.300 0.070 0.000 1.101 76 R CA 1.260 57.387 56.100 0.044 0.000 0.979 76 R CB -0.435 29.883 30.300 0.029 0.000 0.877 76 R HN 0.733 nan 8.270 nan 0.000 0.441 77 Y N 1.722 122.013 120.300 -0.015 0.000 2.049 77 Y HA -0.313 4.237 4.550 0.000 0.000 0.277 77 Y C 2.584 178.490 175.900 0.011 0.000 1.143 77 Y CA 2.362 60.459 58.100 -0.005 0.000 1.115 77 Y CB -0.743 37.705 38.460 -0.019 0.000 0.975 77 Y HN 0.123 nan 8.280 nan 0.000 0.487 78 T N -1.054 113.614 114.554 0.192 0.000 2.822 78 T HA -0.359 3.991 4.350 0.000 0.000 0.270 78 T C 1.687 176.368 174.700 -0.032 0.000 1.064 78 T CA 1.772 63.919 62.100 0.078 0.000 1.131 78 T CB -0.763 68.185 68.868 0.133 0.000 0.858 78 T HN 0.729 nan 8.240 nan 0.000 0.483 79 Q N 0.406 120.194 119.800 -0.020 0.000 2.172 79 Q HA 0.110 4.450 4.340 0.000 0.000 0.200 79 Q C 2.348 178.322 176.000 -0.043 0.000 0.964 79 Q CA 0.785 56.572 55.803 -0.027 0.000 0.855 79 Q CB -0.408 28.320 28.738 -0.016 0.000 0.918 79 Q HN 0.577 nan 8.270 nan 0.000 0.444 80 L N 0.972 122.151 121.223 -0.074 0.000 1.973 80 L HA -0.111 4.229 4.340 0.000 0.000 0.208 80 L C 2.599 179.440 176.870 -0.048 0.000 1.073 80 L CA 1.775 56.600 54.840 -0.025 0.000 0.746 80 L CB -0.456 41.560 42.059 -0.072 0.000 0.891 80 L HN 0.587 nan 8.230 nan 0.000 0.433 81 I N -2.443 118.002 120.570 -0.209 0.000 2.335 81 I HA -0.297 3.873 4.170 0.000 0.000 0.251 81 I C 2.259 178.338 176.117 -0.063 0.000 1.129 81 I CA 1.748 62.956 61.300 -0.154 0.000 1.402 81 I CB -0.741 37.117 38.000 -0.236 0.000 1.069 81 I HN 0.442 nan 8.210 nan 0.000 0.424 82 E N 1.991 122.155 120.200 -0.060 0.000 2.160 82 E HA -0.293 4.057 4.350 0.000 0.000 0.195 82 E C 2.267 178.868 176.600 0.001 0.000 0.991 82 E CA 1.324 57.711 56.400 -0.023 0.000 0.810 82 E CB -0.069 29.618 29.700 -0.023 0.000 0.742 82 E HN 0.597 nan 8.360 nan 0.000 0.466 83 R N -0.362 120.153 120.500 0.025 0.000 2.334 83 R HA 0.159 4.499 4.340 0.000 0.000 0.216 83 R C 1.247 177.640 176.300 0.155 0.000 0.905 83 R CA 0.001 56.143 56.100 0.070 0.000 1.064 83 R CB 0.353 30.672 30.300 0.032 0.000 1.046 83 R HN 0.224 nan 8.270 nan 0.000 0.508 84 L N -1.488 119.789 121.223 0.090 0.000 3.174 84 L HA 0.351 4.691 4.340 0.000 0.000 0.283 84 L C 0.764 177.646 176.870 0.021 0.000 1.187 84 L CA 0.298 55.175 54.840 0.061 0.000 1.018 84 L CB 1.208 43.276 42.059 0.015 0.000 1.433 84 L HN 0.380 nan 8.230 nan 0.000 0.593 85 G N 1.620 110.428 108.800 0.013 0.000 2.225 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 85 G C 0.280 175.179 174.900 -0.001 0.000 1.024 85 G CA 0.552 45.655 45.100 0.006 0.000 0.784 85 G HN 0.235 nan 8.290 nan 0.000 0.507 86 L N -2.092 119.122 121.223 -0.016 0.000 2.744 86 L HA 0.743 5.083 4.340 0.000 0.000 0.218 86 L C 1.408 178.277 176.870 -0.002 0.000 1.190 86 L CA -1.190 53.641 54.840 -0.016 0.000 0.869 86 L CB 0.216 42.252 42.059 -0.039 0.000 1.652 86 L HN 0.210 nan 8.230 nan 0.000 0.519 87 R N 1.009 121.519 120.500 0.016 0.000 1.933 87 R HA -0.128 4.212 4.340 0.000 0.000 0.367 87 R C -0.923 175.396 176.300 0.032 0.000 1.206 87 R CA 0.128 56.255 56.100 0.045 0.000 1.060 87 R CB -0.670 29.672 30.300 0.071 0.000 3.102 87 R HN 0.441 nan 8.270 nan 0.000 0.490 88 R N 0.000 120.518 120.500 0.029 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.112 56.100 0.021 0.000 0.921 88 R CB 0.000 30.310 30.300 0.016 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535