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 2gy9_1_O DATA FIRST_RESID 2 DATA SEQUENCE LSTEATAKIV SEFGRDANDT GSTEVQVALL TAQINHLQGH FAEHKKDHHS DATA SEQUENCE RRGLLRMVSQ RRKLLDYLKR KDVARYTQLI ERLGLR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.819 176.870 -0.085 0.000 1.165 2 L CA 0.000 54.750 54.840 -0.151 0.000 0.813 2 L CB 0.000 41.919 42.059 -0.234 0.000 0.961 3 S N 1.969 117.639 115.700 -0.051 0.000 2.580 3 S HA 0.249 4.718 4.470 -0.000 0.000 0.266 3 S C 1.226 175.806 174.600 -0.035 0.000 1.354 3 S CA 0.629 58.809 58.200 -0.033 0.000 1.008 3 S CB 0.901 64.093 63.200 -0.014 0.000 0.898 3 S HN 0.808 nan 8.310 nan 0.000 0.555 4 T N 3.031 117.570 114.554 -0.026 0.000 2.674 4 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 4 T C 1.609 176.300 174.700 -0.016 0.000 1.039 4 T CA 1.780 63.866 62.100 -0.023 0.000 1.150 4 T CB -0.472 68.386 68.868 -0.017 0.000 0.864 4 T HN 0.732 nan 8.240 nan 0.000 0.427 5 E N 1.128 121.323 120.200 -0.009 0.000 2.153 5 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 5 E C 2.505 179.106 176.600 0.002 0.000 0.988 5 E CA 0.845 57.244 56.400 -0.001 0.000 0.811 5 E CB -0.216 29.486 29.700 0.003 0.000 0.746 5 E HN 0.467 nan 8.360 nan 0.000 0.466 6 A N 0.826 123.644 122.820 -0.003 0.000 1.972 6 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 6 A C 2.262 179.839 177.584 -0.012 0.000 1.169 6 A CA 1.700 53.737 52.037 0.001 0.000 0.635 6 A CB -0.495 18.504 19.000 -0.001 0.000 0.810 6 A HN 0.158 nan 8.150 nan 0.000 0.446 7 T N -0.386 114.151 114.554 -0.028 0.000 2.939 7 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 7 T C 2.266 176.954 174.700 -0.020 0.000 1.041 7 T CA 0.984 63.060 62.100 -0.040 0.000 1.142 7 T CB -0.315 68.521 68.868 -0.053 0.000 0.874 7 T HN 0.529 nan 8.240 nan 0.000 0.452 8 A N 1.618 124.432 122.820 -0.008 0.000 1.972 8 A HA -0.069 4.250 4.320 -0.000 0.000 0.219 8 A C 2.193 179.790 177.584 0.021 0.000 1.169 8 A CA 1.646 53.686 52.037 0.004 0.000 0.635 8 A CB -0.437 18.565 19.000 0.004 0.000 0.810 8 A HN 0.424 nan 8.150 nan 0.000 0.446 9 K N -0.947 119.469 120.400 0.026 0.000 2.167 9 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 9 K C 1.642 178.291 176.600 0.080 0.000 1.052 9 K CA 1.016 57.331 56.287 0.047 0.000 0.956 9 K CB -0.162 32.363 32.500 0.042 0.000 0.735 9 K HN 0.355 nan 8.250 nan 0.000 0.451 10 I N 0.599 121.207 120.570 0.062 0.000 2.676 10 I HA -0.144 4.026 4.170 -0.000 0.000 0.259 10 I C 1.358 177.530 176.117 0.091 0.000 1.194 10 I CA 0.859 62.207 61.300 0.080 0.000 1.473 10 I CB 0.323 38.301 38.000 -0.036 0.000 1.096 10 I HN -0.081 nan 8.210 nan 0.000 0.443 11 V N -0.938 119.011 119.914 0.057 0.000 2.649 11 V HA -0.104 4.015 4.120 -0.000 0.000 0.248 11 V C 2.457 178.621 176.094 0.116 0.000 1.054 11 V CA 1.533 63.870 62.300 0.063 0.000 1.073 11 V CB -0.360 31.477 31.823 0.022 0.000 0.699 11 V HN 0.499 nan 8.190 nan 0.000 0.463 12 S N 0.799 116.562 115.700 0.104 0.000 2.377 12 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 12 S C 2.004 176.666 174.600 0.105 0.000 1.030 12 S CA 1.538 59.789 58.200 0.086 0.000 0.970 12 S CB -0.177 63.057 63.200 0.057 0.000 0.830 12 S HN 0.849 nan 8.310 nan 0.000 0.473 13 E N -0.821 119.470 120.200 0.152 0.000 2.268 13 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 13 E C 1.077 177.685 176.600 0.014 0.000 0.995 13 E CA 0.998 57.454 56.400 0.093 0.000 0.836 13 E CB -0.339 29.439 29.700 0.129 0.000 0.763 13 E HN 0.620 nan 8.360 nan 0.000 0.491 14 F N 1.369 121.323 119.950 0.008 0.000 2.717 14 F HA 0.303 4.830 4.527 -0.000 0.000 0.297 14 F C 1.510 177.317 175.800 0.011 0.000 1.113 14 F CA 0.001 58.007 58.000 0.009 0.000 1.319 14 F CB 0.310 39.317 39.000 0.012 0.000 1.097 14 F HN -0.039 nan 8.300 nan 0.000 0.595 15 G N 0.953 109.859 108.800 0.176 0.000 2.202 15 G HA2 0.010 3.970 3.960 -0.000 0.000 0.251 15 G HA3 0.010 3.970 3.960 -0.000 0.000 0.251 15 G C 0.910 175.849 174.900 0.065 0.000 1.219 15 G CA -0.294 44.868 45.100 0.104 0.000 0.943 15 G HN 0.271 nan 8.290 nan 0.000 0.465 16 R N 1.829 122.365 120.500 0.061 0.000 2.094 16 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 16 R C 0.037 176.353 176.300 0.026 0.000 1.137 16 R CA 1.755 57.879 56.100 0.040 0.000 0.943 16 R CB -0.057 30.269 30.300 0.043 0.000 0.850 16 R HN 0.637 nan 8.270 nan 0.000 0.433 17 D N -2.158 118.259 120.400 0.029 0.000 2.732 17 D HA 0.406 5.046 4.640 -0.000 0.000 0.292 17 D C -1.362 174.951 176.300 0.023 0.000 1.135 17 D CA -0.593 53.419 54.000 0.021 0.000 1.071 17 D CB 0.816 41.627 40.800 0.018 0.000 1.457 17 D HN 0.171 nan 8.370 nan 0.000 0.547 18 A N 0.239 123.070 122.820 0.018 0.000 2.511 18 A HA 0.285 4.604 4.320 -0.000 0.000 0.242 18 A C 0.342 177.937 177.584 0.018 0.000 1.069 18 A CA 0.228 52.276 52.037 0.017 0.000 0.763 18 A CB -0.638 18.369 19.000 0.013 0.000 1.001 18 A HN 0.759 nan 8.150 nan 0.000 0.498 19 N N -0.178 118.533 118.700 0.019 0.000 2.776 19 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 19 N C -0.844 174.679 175.510 0.021 0.000 1.112 19 N CA 1.021 54.082 53.050 0.018 0.000 0.733 19 N CB -0.848 37.647 38.487 0.014 0.000 1.097 19 N HN 0.853 nan 8.380 nan 0.000 0.558 20 D N 0.388 120.804 120.400 0.028 0.000 2.411 20 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 20 D C 1.372 177.693 176.300 0.034 0.000 1.156 20 D CA 0.262 54.282 54.000 0.034 0.000 0.874 20 D CB 0.792 41.617 40.800 0.043 0.000 1.034 20 D HN 0.277 nan 8.370 nan 0.000 0.502 21 T N -0.016 114.554 114.554 0.026 0.000 3.004 21 T HA 0.193 4.543 4.350 -0.000 0.000 0.243 21 T C 1.204 175.915 174.700 0.019 0.000 1.020 21 T CA 0.067 62.179 62.100 0.020 0.000 1.145 21 T CB 0.154 69.028 68.868 0.011 0.000 0.876 21 T HN 0.262 nan 8.240 nan 0.000 0.449 22 G N 1.249 110.062 108.800 0.022 0.000 3.302 22 G HA2 0.573 4.532 3.960 -0.000 0.000 0.338 22 G HA3 0.573 4.532 3.960 -0.000 0.000 0.338 22 G C -0.865 174.057 174.900 0.037 0.000 1.405 22 G CA -0.399 44.715 45.100 0.022 0.000 1.090 22 G HN 0.383 nan 8.290 nan 0.000 0.482 23 S N 0.486 116.216 115.700 0.050 0.000 2.634 23 S HA 0.492 4.962 4.470 -0.000 0.000 0.296 23 S C 1.483 176.135 174.600 0.086 0.000 1.104 23 S CA -0.560 57.683 58.200 0.072 0.000 0.920 23 S CB 1.829 65.075 63.200 0.077 0.000 1.111 23 S HN 0.394 nan 8.310 nan 0.000 0.493 24 T N 2.678 117.302 114.554 0.116 0.000 2.624 24 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 24 T C 1.933 176.706 174.700 0.121 0.000 1.041 24 T CA 2.024 64.206 62.100 0.137 0.000 1.159 24 T CB -0.393 68.576 68.868 0.169 0.000 0.863 24 T HN 0.790 nan 8.240 nan 0.000 0.434 25 E N 1.238 121.517 120.200 0.132 0.000 2.106 25 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 25 E C 2.353 179.050 176.600 0.162 0.000 0.984 25 E CA 0.879 57.383 56.400 0.174 0.000 0.806 25 E CB -0.891 28.929 29.700 0.200 0.000 0.750 25 E HN 0.409 nan 8.360 nan 0.000 0.458 26 V N 1.910 121.895 119.914 0.117 0.000 2.283 26 V HA -0.260 3.860 4.120 -0.000 0.000 0.243 26 V C 2.673 178.747 176.094 -0.034 0.000 1.039 26 V CA 2.063 64.395 62.300 0.053 0.000 1.016 26 V CB -0.754 31.107 31.823 0.062 0.000 0.650 26 V HN 0.189 nan 8.190 nan 0.000 0.449 27 Q N -0.316 119.485 119.800 0.001 0.000 1.985 27 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 27 Q C 2.426 178.403 176.000 -0.039 0.000 0.996 27 Q CA 2.250 58.045 55.803 -0.014 0.000 0.851 27 Q CB -0.795 27.952 28.738 0.015 0.000 0.921 27 Q HN 0.496 nan 8.270 nan 0.000 0.418 28 V N 0.848 120.757 119.914 -0.008 0.000 2.453 28 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 28 V C 2.045 178.079 176.094 -0.100 0.000 1.068 28 V CA 2.077 64.369 62.300 -0.013 0.000 1.070 28 V CB -0.729 31.121 31.823 0.045 0.000 0.664 28 V HN 0.467 nan 8.190 nan 0.000 0.461 29 A N -0.324 122.366 122.820 -0.218 0.000 1.858 29 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 29 A C 2.051 179.423 177.584 -0.352 0.000 1.190 29 A CA 2.177 53.897 52.037 -0.528 0.000 0.617 29 A CB -0.685 17.665 19.000 -1.082 0.000 0.827 29 A HN 0.517 nan 8.150 nan 0.000 0.443 30 L N -0.851 120.228 121.223 -0.239 0.000 2.017 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 30 L C 2.405 179.207 176.870 -0.115 0.000 1.073 30 L CA 1.311 56.054 54.840 -0.162 0.000 0.745 30 L CB -1.007 40.982 42.059 -0.116 0.000 0.894 30 L HN 0.268 nan 8.230 nan 0.000 0.432 31 L N -1.058 120.115 121.223 -0.084 0.000 2.012 31 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 31 L C 2.509 179.361 176.870 -0.030 0.000 1.073 31 L CA 2.027 56.840 54.840 -0.044 0.000 0.748 31 L CB -1.539 40.508 42.059 -0.019 0.000 0.891 31 L HN 0.264 nan 8.230 nan 0.000 0.431 32 T N -0.380 114.149 114.554 -0.043 0.000 2.665 32 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 32 T C 1.976 176.683 174.700 0.011 0.000 1.035 32 T CA 1.579 63.670 62.100 -0.014 0.000 1.151 32 T CB -0.555 68.290 68.868 -0.037 0.000 0.862 32 T HN 0.452 nan 8.240 nan 0.000 0.438 33 A N 1.537 124.344 122.820 -0.022 0.000 1.859 33 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 33 A C 2.295 179.937 177.584 0.096 0.000 1.198 33 A CA 2.060 54.126 52.037 0.048 0.000 0.629 33 A CB -0.945 18.025 19.000 -0.050 0.000 0.830 33 A HN 0.601 nan 8.150 nan 0.000 0.446 34 Q N -0.834 118.936 119.800 -0.051 0.000 2.112 34 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 34 Q C 2.089 178.112 176.000 0.039 0.000 0.987 34 Q CA 1.474 57.234 55.803 -0.072 0.000 0.858 34 Q CB -0.385 28.302 28.738 -0.084 0.000 0.905 34 Q HN 0.634 nan 8.270 nan 0.000 0.420 35 I N 1.514 122.118 120.570 0.057 0.000 2.163 35 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 35 I C 1.877 178.063 176.117 0.114 0.000 1.085 35 I CA 1.275 62.627 61.300 0.086 0.000 1.347 35 I CB -1.356 36.690 38.000 0.076 0.000 1.044 35 I HN 0.298 nan 8.210 nan 0.000 0.408 36 N N 0.664 119.442 118.700 0.129 0.000 2.043 36 N HA -0.224 4.515 4.740 -0.000 0.000 0.193 36 N C 1.822 177.370 175.510 0.064 0.000 1.037 36 N CA 1.688 54.793 53.050 0.091 0.000 0.851 36 N CB -0.740 37.784 38.487 0.062 0.000 1.027 36 N HN 0.474 nan 8.380 nan 0.000 0.422 37 H N 0.881 119.938 119.070 -0.022 0.000 2.387 37 H HA 0.034 4.590 4.556 -0.000 0.000 0.299 37 H C 2.174 177.459 175.328 -0.072 0.000 1.099 37 H CA 0.652 56.672 56.048 -0.046 0.000 1.315 37 H CB -0.431 29.288 29.762 -0.071 0.000 1.380 37 H HN 0.132 nan 8.280 nan 0.000 0.513 38 L N 0.147 121.399 121.223 0.047 0.000 2.072 38 L HA -0.194 4.146 4.340 -0.000 0.000 0.205 38 L C 2.078 178.840 176.870 -0.180 0.000 1.079 38 L CA 1.232 56.003 54.840 -0.116 0.000 0.752 38 L CB -0.167 41.839 42.059 -0.089 0.000 0.906 38 L HN 0.339 nan 8.230 nan 0.000 0.436 39 Q N -0.734 119.116 119.800 0.084 0.000 2.084 39 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 39 Q C 2.032 178.142 176.000 0.183 0.000 0.978 39 Q CA 1.496 57.480 55.803 0.301 0.000 0.844 39 Q CB -0.407 28.469 28.738 0.230 0.000 0.898 39 Q HN 0.655 nan 8.270 nan 0.000 0.426 40 G N -0.190 108.652 108.800 0.071 0.000 2.448 40 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 40 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 40 G C 1.055 175.975 174.900 0.033 0.000 1.127 40 G CA 0.975 46.099 45.100 0.041 0.000 0.766 40 G HN 0.380 nan 8.290 nan 0.000 0.552 41 H N -0.646 118.330 119.070 -0.157 0.000 2.546 41 H HA 0.146 4.702 4.556 0.000 0.000 0.277 41 H C 1.627 176.823 175.328 -0.219 0.000 1.004 41 H CA 0.415 56.307 56.048 -0.260 0.000 1.231 41 H CB -0.070 29.450 29.762 -0.404 0.000 1.382 41 H HN 0.323 nan 8.280 nan 0.000 0.580 42 F N -0.264 119.659 119.950 -0.045 0.000 2.387 42 F HA 0.213 4.740 4.527 0.000 0.000 0.294 42 F C 2.614 178.384 175.800 -0.050 0.000 1.093 42 F CA 0.756 58.714 58.000 -0.069 0.000 1.420 42 F CB -0.908 38.090 39.000 -0.003 0.000 1.086 42 F HN 0.269 nan 8.300 nan 0.000 0.531 43 A N 0.109 123.022 122.820 0.155 0.000 1.997 43 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 43 A C 1.063 178.686 177.584 0.065 0.000 1.172 43 A CA 1.682 53.773 52.037 0.091 0.000 0.645 43 A CB -0.975 18.064 19.000 0.065 0.000 0.813 43 A HN 0.524 nan 8.150 nan 0.000 0.454 44 E N -3.395 116.836 120.200 0.052 0.000 2.316 44 E HA 0.501 4.851 4.350 -0.000 0.000 0.258 44 E C -0.610 176.047 176.600 0.094 0.000 0.952 44 E CA -1.082 55.370 56.400 0.087 0.000 0.818 44 E CB 0.266 30.070 29.700 0.174 0.000 1.260 44 E HN 0.298 nan 8.360 nan 0.000 0.416 45 H N -0.470 118.514 119.070 -0.144 0.000 2.677 45 H HA -0.104 4.452 4.556 -0.000 0.000 0.321 45 H C -0.130 175.119 175.328 -0.131 0.000 1.171 45 H CA 0.767 56.710 56.048 -0.175 0.000 1.139 45 H CB -1.644 27.912 29.762 -0.343 0.000 1.515 45 H HN 0.554 nan 8.280 nan 0.000 0.423 46 K N 0.442 120.841 120.400 -0.002 0.000 2.281 46 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 46 K C 1.905 178.444 176.600 -0.101 0.000 1.046 46 K CA 0.982 57.271 56.287 0.003 0.000 0.938 46 K CB 0.146 32.650 32.500 0.006 0.000 0.737 46 K HN 0.361 nan 8.250 nan 0.000 0.458 47 K N 0.781 121.089 120.400 -0.153 0.000 2.228 47 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 47 K C 0.151 176.465 176.600 -0.477 0.000 1.051 47 K CA 0.407 56.500 56.287 -0.323 0.000 0.960 47 K CB -0.127 32.289 32.500 -0.141 0.000 0.743 47 K HN 0.161 nan 8.250 nan 0.000 0.458 48 D N 1.770 122.072 120.400 -0.163 0.000 2.422 48 D HA -0.078 4.562 4.640 -0.000 0.000 0.263 48 D C 0.772 177.107 176.300 0.057 0.000 1.334 48 D CA 0.312 54.312 54.000 -0.000 0.000 1.105 48 D CB 0.205 41.062 40.800 0.094 0.000 1.107 48 D HN 0.172 nan 8.370 nan 0.000 0.522 49 H N 2.287 121.513 119.070 0.261 0.000 2.415 49 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 49 H C 1.295 176.734 175.328 0.184 0.000 1.048 49 H CA 0.757 56.920 56.048 0.192 0.000 1.365 49 H CB 0.110 29.933 29.762 0.102 0.000 1.421 49 H HN 0.567 nan 8.280 nan 0.000 0.533 50 H N 0.131 119.330 119.070 0.216 0.000 2.422 50 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 50 H C 2.454 177.874 175.328 0.153 0.000 1.098 50 H CA 1.476 57.616 56.048 0.152 0.000 1.315 50 H CB 0.032 29.860 29.762 0.109 0.000 1.382 50 H HN 0.151 nan 8.280 nan 0.000 0.523 51 S N -0.018 115.864 115.700 0.304 0.000 2.428 51 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 51 S C 2.205 177.018 174.600 0.356 0.000 1.014 51 S CA 0.877 59.219 58.200 0.237 0.000 0.957 51 S CB -0.054 63.246 63.200 0.167 0.000 0.784 51 S HN 0.434 nan 8.310 nan 0.000 0.499 52 R N 0.925 121.715 120.500 0.483 0.000 2.105 52 R HA -0.059 4.280 4.340 -0.000 0.000 0.239 52 R C 2.560 179.011 176.300 0.251 0.000 1.135 52 R CA 1.560 57.941 56.100 0.467 0.000 0.967 52 R CB -0.339 30.080 30.300 0.197 0.000 0.861 52 R HN 0.385 nan 8.270 nan 0.000 0.442 53 R N -0.213 120.391 120.500 0.173 0.000 2.115 53 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 53 R C 2.107 178.473 176.300 0.110 0.000 1.111 53 R CA 1.565 57.726 56.100 0.101 0.000 0.976 53 R CB -0.507 29.829 30.300 0.060 0.000 0.870 53 R HN 0.403 nan 8.270 nan 0.000 0.445 54 G N 1.505 110.388 108.800 0.138 0.000 2.459 54 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 54 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 54 G C 1.416 176.382 174.900 0.109 0.000 1.183 54 G CA 0.747 45.909 45.100 0.104 0.000 0.776 54 G HN 0.360 nan 8.290 nan 0.000 0.552 55 L N 0.064 121.393 121.223 0.178 0.000 2.141 55 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 55 L C 2.573 179.519 176.870 0.127 0.000 1.094 55 L CA 0.625 55.573 54.840 0.180 0.000 0.763 55 L CB -0.146 42.121 42.059 0.347 0.000 0.908 55 L HN 0.164 nan 8.230 nan 0.000 0.437 56 L N 0.064 121.355 121.223 0.112 0.000 1.990 56 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 56 L C 2.803 179.703 176.870 0.051 0.000 1.072 56 L CA 1.835 56.714 54.840 0.064 0.000 0.755 56 L CB -1.041 41.046 42.059 0.046 0.000 0.889 56 L HN 0.390 nan 8.230 nan 0.000 0.432 57 R N -0.457 120.073 120.500 0.050 0.000 2.081 57 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 57 R C 2.192 178.512 176.300 0.034 0.000 1.131 57 R CA 1.608 57.729 56.100 0.035 0.000 0.960 57 R CB -0.694 29.625 30.300 0.031 0.000 0.856 57 R HN 0.472 nan 8.270 nan 0.000 0.436 58 M N -0.262 119.363 119.600 0.042 0.000 2.065 58 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 58 M C 2.420 178.744 176.300 0.040 0.000 1.071 58 M CA 1.614 56.936 55.300 0.036 0.000 1.109 58 M CB -0.621 32.004 32.600 0.042 0.000 1.313 58 M HN -0.021 nan 8.290 nan 0.000 0.408 59 V N -0.453 119.493 119.914 0.053 0.000 2.490 59 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 59 V C 2.175 178.295 176.094 0.043 0.000 1.061 59 V CA 2.326 64.656 62.300 0.051 0.000 1.064 59 V CB -0.257 31.600 31.823 0.058 0.000 0.670 59 V HN 0.457 nan 8.190 nan 0.000 0.461 60 S N -0.386 115.336 115.700 0.037 0.000 2.368 60 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 60 S C 1.835 176.452 174.600 0.029 0.000 1.029 60 S CA 1.698 59.916 58.200 0.030 0.000 0.988 60 S CB -0.323 62.892 63.200 0.024 0.000 0.838 60 S HN 0.732 nan 8.310 nan 0.000 0.462 61 Q N 1.997 121.813 119.800 0.026 0.000 2.050 61 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 61 Q C 2.112 178.132 176.000 0.033 0.000 0.980 61 Q CA 1.624 57.441 55.803 0.022 0.000 0.840 61 Q CB -0.329 28.417 28.738 0.014 0.000 0.898 61 Q HN 0.471 nan 8.270 nan 0.000 0.424 62 R N -0.267 120.256 120.500 0.039 0.000 2.081 62 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 62 R C 2.420 178.763 176.300 0.072 0.000 1.131 62 R CA 1.579 57.711 56.100 0.052 0.000 0.960 62 R CB -0.256 30.073 30.300 0.047 0.000 0.856 62 R HN 0.266 nan 8.270 nan 0.000 0.436 63 R N 0.739 121.278 120.500 0.064 0.000 2.096 63 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 63 R C 2.166 178.507 176.300 0.067 0.000 1.127 63 R CA 1.957 58.099 56.100 0.069 0.000 0.968 63 R CB -0.114 30.218 30.300 0.052 0.000 0.861 63 R HN 0.133 nan 8.270 nan 0.000 0.440 64 K N 0.359 120.792 120.400 0.056 0.000 2.103 64 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 64 K C 2.089 178.741 176.600 0.087 0.000 1.052 64 K CA 0.867 57.186 56.287 0.054 0.000 0.945 64 K CB 0.029 32.546 32.500 0.028 0.000 0.722 64 K HN 0.199 nan 8.250 nan 0.000 0.443 65 L N 0.938 122.216 121.223 0.093 0.000 2.046 65 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 65 L C 2.351 179.330 176.870 0.183 0.000 1.077 65 L CA 1.079 56.002 54.840 0.138 0.000 0.747 65 L CB -0.438 41.685 42.059 0.107 0.000 0.896 65 L HN 0.209 nan 8.230 nan 0.000 0.432 66 L N -0.582 120.737 121.223 0.161 0.000 2.056 66 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 66 L C 2.458 179.344 176.870 0.028 0.000 1.078 66 L CA 1.201 56.162 54.840 0.201 0.000 0.749 66 L CB -0.732 41.517 42.059 0.317 0.000 0.901 66 L HN 0.365 nan 8.230 nan 0.000 0.433 67 D N -0.213 120.204 120.400 0.029 0.000 2.149 67 D HA -0.284 4.356 4.640 -0.000 0.000 0.198 67 D C 2.060 178.356 176.300 -0.007 0.000 0.990 67 D CA 1.502 55.483 54.000 -0.031 0.000 0.839 67 D CB 0.052 40.863 40.800 0.019 0.000 0.948 67 D HN 0.349 nan 8.370 nan 0.000 0.460 68 Y N 0.903 121.174 120.300 -0.048 0.000 2.163 68 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 68 Y C 2.129 178.005 175.900 -0.040 0.000 1.136 68 Y CA 1.084 59.163 58.100 -0.035 0.000 1.147 68 Y CB -0.723 37.732 38.460 -0.008 0.000 0.987 68 Y HN -0.004 nan 8.280 nan 0.000 0.509 69 L N 1.680 122.814 121.223 -0.148 0.000 1.976 69 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 69 L C 2.511 179.241 176.870 -0.234 0.000 1.071 69 L CA 2.779 57.498 54.840 -0.200 0.000 0.746 69 L CB -1.139 40.955 42.059 0.057 0.000 0.890 69 L HN 0.399 nan 8.230 nan 0.000 0.432 70 K N -0.814 119.370 120.400 -0.360 0.000 2.113 70 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 70 K C 2.295 178.715 176.600 -0.299 0.000 1.047 70 K CA 1.963 57.931 56.287 -0.531 0.000 0.928 70 K CB -0.643 31.170 32.500 -1.145 0.000 0.716 70 K HN 0.319 nan 8.250 nan 0.000 0.446 71 R N 0.821 121.165 120.500 -0.259 0.000 2.081 71 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 71 R C 2.245 178.440 176.300 -0.175 0.000 1.131 71 R CA 1.402 57.396 56.100 -0.177 0.000 0.960 71 R CB 0.022 30.250 30.300 -0.121 0.000 0.856 71 R HN 0.121 nan 8.270 nan 0.000 0.436 72 K N 0.585 120.828 120.400 -0.262 0.000 2.025 72 K HA -0.055 4.265 4.320 -0.000 0.000 0.211 72 K C -0.024 176.486 176.600 -0.151 0.000 1.029 72 K CA 1.075 57.223 56.287 -0.232 0.000 0.948 72 K CB -0.365 31.904 32.500 -0.386 0.000 0.768 72 K HN 0.082 nan 8.250 nan 0.000 0.446 73 D N 1.699 122.011 120.400 -0.148 0.000 2.454 73 D HA 0.069 4.709 4.640 -0.000 0.000 0.225 73 D C 1.176 177.461 176.300 -0.024 0.000 1.081 73 D CA -0.123 53.836 54.000 -0.067 0.000 0.864 73 D CB 1.387 42.160 40.800 -0.046 0.000 1.040 73 D HN 0.021 nan 8.370 nan 0.000 0.517 74 V N 2.682 122.589 119.914 -0.011 0.000 2.667 74 V HA -0.030 4.090 4.120 -0.000 0.000 0.252 74 V C 2.038 178.196 176.094 0.105 0.000 1.065 74 V CA 1.458 63.784 62.300 0.043 0.000 1.083 74 V CB -0.673 31.161 31.823 0.020 0.000 0.692 74 V HN 0.455 nan 8.190 nan 0.000 0.468 75 A N 0.808 123.662 122.820 0.057 0.000 1.873 75 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 75 A C 2.504 180.122 177.584 0.057 0.000 1.186 75 A CA 1.748 53.813 52.037 0.048 0.000 0.616 75 A CB -0.678 18.335 19.000 0.022 0.000 0.823 75 A HN 0.496 nan 8.150 nan 0.000 0.442 76 R N -2.085 118.451 120.500 0.060 0.000 2.193 76 R HA -0.167 4.173 4.340 -0.000 0.000 0.229 76 R C 1.877 178.240 176.300 0.105 0.000 1.110 76 R CA 1.527 57.664 56.100 0.062 0.000 0.988 76 R CB -0.354 29.977 30.300 0.052 0.000 0.871 76 R HN 0.650 nan 8.270 nan 0.000 0.458 77 Y N 0.566 120.863 120.300 -0.005 0.000 2.092 77 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 77 Y C 2.544 178.452 175.900 0.013 0.000 1.126 77 Y CA 2.207 60.310 58.100 0.005 0.000 1.111 77 Y CB -0.948 37.509 38.460 -0.006 0.000 0.987 77 Y HN -0.031 nan 8.280 nan 0.000 0.489 78 T N -0.092 114.435 114.554 -0.045 0.000 2.737 78 T HA -0.322 4.028 4.350 -0.000 0.000 0.269 78 T C 1.947 176.573 174.700 -0.124 0.000 1.040 78 T CA 2.183 64.202 62.100 -0.135 0.000 1.142 78 T CB -0.439 68.423 68.868 -0.011 0.000 0.861 78 T HN 0.662 nan 8.240 nan 0.000 0.456 79 Q N -0.333 119.429 119.800 -0.064 0.000 2.016 79 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 79 Q C 2.465 178.426 176.000 -0.064 0.000 0.978 79 Q CA 1.470 57.241 55.803 -0.054 0.000 0.833 79 Q CB -0.379 28.341 28.738 -0.029 0.000 0.895 79 Q HN 0.617 nan 8.270 nan 0.000 0.427 80 L N 0.513 121.707 121.223 -0.049 0.000 1.990 80 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 80 L C 2.372 179.223 176.870 -0.031 0.000 1.072 80 L CA 1.169 56.009 54.840 0.000 0.000 0.755 80 L CB -0.347 41.737 42.059 0.043 0.000 0.889 80 L HN 0.391 nan 8.230 nan 0.000 0.432 81 I N -0.052 120.417 120.570 -0.168 0.000 2.163 81 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 81 I C 2.601 178.667 176.117 -0.085 0.000 1.085 81 I CA 1.389 62.589 61.300 -0.167 0.000 1.347 81 I CB -1.529 36.268 38.000 -0.338 0.000 1.044 81 I HN 0.470 nan 8.210 nan 0.000 0.408 82 E N 1.415 121.560 120.200 -0.092 0.000 2.118 82 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 82 E C 2.341 178.921 176.600 -0.033 0.000 0.992 82 E CA 1.390 57.756 56.400 -0.057 0.000 0.804 82 E CB -0.105 29.560 29.700 -0.059 0.000 0.741 82 E HN 0.412 nan 8.360 nan 0.000 0.458 83 R N -0.291 120.190 120.500 -0.031 0.000 2.057 83 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 83 R C 2.779 179.117 176.300 0.064 0.000 1.136 83 R CA 0.972 57.054 56.100 -0.030 0.000 0.952 83 R CB -0.129 30.097 30.300 -0.124 0.000 0.848 83 R HN 0.162 nan 8.270 nan 0.000 0.430 84 L N -1.497 119.807 121.223 0.136 0.000 1.950 84 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 84 L C 1.363 178.281 176.870 0.080 0.000 1.079 84 L CA 1.566 56.508 54.840 0.170 0.000 0.754 84 L CB -0.208 41.942 42.059 0.151 0.000 0.889 84 L HN 0.671 nan 8.230 nan 0.000 0.433 85 G N -1.115 107.709 108.800 0.039 0.000 2.174 85 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.140 85 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.140 85 G C -0.389 174.519 174.900 0.014 0.000 1.031 85 G CA -0.264 44.848 45.100 0.020 0.000 0.728 85 G HN 0.071 nan 8.290 nan 0.000 0.496 86 L N 0.878 122.106 121.223 0.010 0.000 2.470 86 L HA 0.842 5.182 4.340 -0.000 0.000 0.243 86 L C 1.334 178.207 176.870 0.004 0.000 1.227 86 L CA 0.394 55.242 54.840 0.014 0.000 0.824 86 L CB 0.091 42.162 42.059 0.020 0.000 1.175 86 L HN 0.595 nan 8.230 nan 0.000 0.503 87 R N 0.000 120.513 120.500 0.021 0.000 2.786 87 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 87 R CA 0.000 56.115 56.100 0.025 0.000 0.921 87 R CB 0.000 30.313 30.300 0.021 0.000 0.687 87 R HN 0.000 nan 8.270 nan 0.000 0.535