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 2ocs_1_A DATA FIRST_RESID 7 DATA SEQUENCE MPRLCRLVRG EQGYGFHLHG EXXXRGQFIR RVEPGSPAEA AALRAGDRLV DATA SEQUENCE EVNGVNVEGE THHQVVQRIK AVEGQTRLLV VDQEDTSV 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.291 176.300 -0.015 0.000 1.140 7 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 7 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 8 P HA 0.647 nan 4.420 nan 0.000 0.268 8 P C -0.802 176.479 177.300 -0.031 0.000 1.208 8 P CA -0.233 62.849 63.100 -0.030 0.000 0.777 8 P CB 0.354 32.034 31.700 -0.034 0.000 0.875 9 R N 0.911 121.387 120.500 -0.040 0.000 2.739 9 R HA 0.683 5.024 4.340 0.002 0.000 0.271 9 R C -1.697 174.572 176.300 -0.051 0.000 1.010 9 R CA -1.174 54.903 56.100 -0.039 0.000 0.897 9 R CB 0.732 31.011 30.300 -0.034 0.000 1.236 9 R HN 0.253 nan 8.270 nan 0.000 0.466 10 L N 1.178 122.373 121.223 -0.047 0.000 2.307 10 L HA 0.492 4.833 4.340 0.002 0.000 0.282 10 L C -1.232 175.603 176.870 -0.059 0.000 1.051 10 L CA -0.112 54.695 54.840 -0.055 0.000 0.804 10 L CB 1.383 43.416 42.059 -0.044 0.000 1.197 10 L HN 0.768 nan 8.230 nan 0.000 0.431 11 C N 4.721 123.974 119.300 -0.078 0.000 2.369 11 C HA 0.592 5.053 4.460 0.002 0.000 0.322 11 C C -0.106 174.837 174.990 -0.078 0.000 1.258 11 C CA -0.860 58.109 59.018 -0.082 0.000 1.487 11 C CB 1.048 28.717 27.740 -0.120 0.000 2.165 11 C HN 0.732 nan 8.230 nan 0.000 0.483 12 R N 2.785 123.256 120.500 -0.047 0.000 2.288 12 R HA 0.650 4.991 4.340 0.002 0.000 0.326 12 R C -1.407 174.892 176.300 -0.000 0.000 0.959 12 R CA -0.511 55.573 56.100 -0.027 0.000 0.834 12 R CB 0.880 31.173 30.300 -0.011 0.000 1.157 12 R HN 0.474 nan 8.270 nan 0.000 0.470 13 L N 2.725 123.952 121.223 0.007 0.000 2.334 13 L HA 0.494 4.835 4.340 0.002 0.000 0.276 13 L C -0.401 176.597 176.870 0.213 0.000 1.014 13 L CA -0.788 54.111 54.840 0.098 0.000 0.815 13 L CB 2.103 44.182 42.059 0.033 0.000 1.268 13 L HN 0.259 nan 8.230 nan 0.000 0.428 14 V N 2.688 122.741 119.914 0.232 0.000 2.409 14 V HA 0.463 4.584 4.120 0.002 0.000 0.291 14 V C 0.275 176.466 176.094 0.161 0.000 1.020 14 V CA -0.868 61.550 62.300 0.195 0.000 0.848 14 V CB 1.468 33.346 31.823 0.092 0.000 0.990 14 V HN 0.655 nan 8.190 nan 0.000 0.430 15 R N 2.380 122.879 120.500 -0.000 0.000 2.590 15 R HA 0.400 4.741 4.340 0.002 0.000 0.274 15 R C 0.704 176.892 176.300 -0.187 0.000 1.061 15 R CA 0.489 56.343 56.100 -0.410 0.000 1.081 15 R CB 0.741 30.629 30.300 -0.685 0.000 0.984 15 R HN 0.946 nan 8.270 nan 0.000 0.448 16 G N 0.834 109.532 108.800 -0.171 0.000 2.531 16 G HA2 0.262 4.223 3.960 0.002 0.000 0.281 16 G HA3 0.262 4.223 3.960 0.002 0.000 0.281 16 G C 0.692 175.525 174.900 -0.111 0.000 1.382 16 G CA 0.318 45.362 45.100 -0.093 0.000 1.045 16 G HN 0.750 nan 8.290 nan 0.000 0.533 17 E N -2.145 118.015 120.200 -0.067 0.000 2.107 17 E HA 0.036 4.387 4.350 0.002 0.000 0.191 17 E C 2.529 179.088 176.600 -0.067 0.000 0.982 17 E CA 1.990 58.354 56.400 -0.061 0.000 0.809 17 E CB -1.161 28.518 29.700 -0.036 0.000 0.756 17 E HN 0.813 nan 8.360 nan 0.000 0.459 18 Q N -0.495 119.269 119.800 -0.059 0.000 2.269 18 Q HA 0.484 4.825 4.340 0.002 0.000 0.201 18 Q C 1.558 177.508 176.000 -0.084 0.000 0.946 18 Q CA 1.706 57.477 55.803 -0.052 0.000 0.877 18 Q CB 0.159 nan 28.738 nan 0.000 0.963 18 Q HN 1.516 nan 8.270 nan 0.000 0.472 19 G N -3.008 105.711 108.800 -0.135 0.000 2.356 19 G HA2 0.195 4.156 3.960 0.002 0.000 0.288 19 G HA3 0.195 4.156 3.960 0.002 0.000 0.288 19 G C -0.184 174.587 174.900 -0.216 0.000 1.302 19 G CA -0.038 44.946 45.100 -0.192 0.000 0.887 19 G HN 0.200 nan 8.290 nan 0.000 0.521 20 Y N 0.718 121.012 120.300 -0.011 0.000 2.365 20 Y HA 0.342 4.891 4.550 -0.000 0.000 0.293 20 Y C 2.394 178.371 175.900 0.130 0.000 1.119 20 Y CA 1.691 59.841 58.100 0.083 0.000 1.203 20 Y CB 0.205 38.770 38.460 0.174 0.000 1.026 20 Y HN 1.869 nan 8.280 nan 0.000 0.549 21 G N 0.306 109.229 108.800 0.204 0.000 2.203 21 G HA2 -0.230 3.731 3.960 0.002 0.000 0.231 21 G HA3 -0.230 3.731 3.960 0.002 0.000 0.231 21 G C -0.323 174.755 174.900 0.295 0.000 1.058 21 G CA 0.068 45.279 45.100 0.186 0.000 0.781 21 G HN 0.423 nan 8.290 nan 0.000 0.496 22 F N -1.733 118.301 119.950 0.140 0.000 2.613 22 F HA 0.847 5.375 4.527 0.001 0.000 0.314 22 F C -0.515 175.379 175.800 0.157 0.000 1.075 22 F CA -2.096 55.983 58.000 0.131 0.000 0.945 22 F CB 1.187 40.240 39.000 0.089 0.000 1.310 22 F HN 0.195 nan 8.300 nan 0.000 0.467 23 H N 1.920 121.148 119.070 0.264 0.000 2.481 23 H HA 0.636 5.193 4.556 0.002 0.000 0.333 23 H C -1.724 173.796 175.328 0.319 0.000 1.066 23 H CA -0.829 55.326 56.048 0.177 0.000 1.209 23 H CB 1.629 31.477 29.762 0.143 0.000 1.445 23 H HN 0.848 nan 8.280 nan 0.000 0.488 24 L N 5.479 126.598 121.223 -0.172 0.000 2.289 24 L HA 0.320 4.661 4.340 0.002 0.000 0.285 24 L C -1.138 175.806 176.870 0.124 0.000 1.049 24 L CA -0.335 54.575 54.840 0.116 0.000 0.804 24 L CB 0.656 42.786 42.059 0.119 0.000 1.195 24 L HN 0.860 nan 8.230 nan 0.000 0.428 25 H N 3.031 122.246 119.070 0.241 0.000 2.609 25 H HA 0.720 5.277 4.556 0.001 0.000 0.344 25 H C -0.403 175.083 175.328 0.263 0.000 1.040 25 H CA -0.348 55.836 56.048 0.226 0.000 1.216 25 H CB 1.573 31.514 29.762 0.297 0.000 1.529 25 H HN 0.753 nan 8.280 nan 0.000 0.519 26 G N 3.728 112.295 108.800 -0.387 0.000 2.389 26 G HA2 0.361 4.322 3.960 0.002 0.000 0.328 26 G HA3 0.361 4.322 3.960 0.002 0.000 0.328 26 G C -0.641 174.116 174.900 -0.238 0.000 1.133 26 G CA -0.623 44.415 45.100 -0.104 0.000 0.891 26 G HN 0.576 nan 8.290 nan 0.000 0.485 32 G N 0.535 109.395 108.800 0.101 0.000 2.640 32 G HA2 0.298 4.259 3.960 0.002 0.000 0.686 32 G HA3 0.298 4.259 3.960 0.002 0.000 0.686 32 G C -1.624 173.286 174.900 0.016 0.000 1.229 32 G CA -0.188 44.919 45.100 0.012 0.000 0.796 32 G HN 0.652 nan 8.290 nan 0.000 0.654 33 Q N 0.085 119.732 119.800 -0.254 0.000 2.353 33 Q HA 0.776 5.117 4.340 0.002 0.000 0.268 33 Q C -0.891 174.868 176.000 -0.401 0.000 1.045 33 Q CA -0.376 55.373 55.803 -0.089 0.000 0.811 33 Q CB 2.130 30.848 28.738 -0.034 0.000 1.305 33 Q HN 0.442 nan 8.270 nan 0.000 0.447 34 F N 1.018 121.054 119.950 0.143 0.000 2.577 34 F HA 0.468 4.996 4.527 0.002 0.000 0.318 34 F C 0.232 176.133 175.800 0.168 0.000 1.065 34 F CA -1.098 56.982 58.000 0.133 0.000 0.929 34 F CB 1.448 40.538 39.000 0.149 0.000 1.237 34 F HN 0.282 nan 8.300 nan 0.000 0.468 35 I N 2.889 123.622 120.570 0.272 0.000 2.308 35 I HA 0.220 4.391 4.170 0.002 0.000 0.293 35 I C 1.154 177.433 176.117 0.271 0.000 1.078 35 I CA 0.168 61.612 61.300 0.241 0.000 1.292 35 I CB 0.914 38.953 38.000 0.066 0.000 1.423 35 I HN 0.774 nan 8.210 nan 0.000 0.493 36 R N 5.839 126.543 120.500 0.340 0.000 2.161 36 R HA 0.102 4.443 4.340 0.002 0.000 0.213 36 R C 0.651 177.050 176.300 0.166 0.000 1.055 36 R CA 0.594 56.841 56.100 0.244 0.000 0.996 36 R CB 0.560 31.038 30.300 0.296 0.000 0.901 36 R HN 0.660 nan 8.270 nan 0.000 0.456 37 R N -0.186 120.449 120.500 0.225 0.000 2.604 37 R HA 0.301 4.642 4.340 0.002 0.000 0.270 37 R C -2.031 174.397 176.300 0.214 0.000 1.052 37 R CA -0.653 55.546 56.100 0.164 0.000 0.902 37 R CB 2.171 32.544 30.300 0.121 0.000 1.233 37 R HN -0.031 nan 8.270 nan 0.000 0.455 38 V N 3.205 123.210 119.914 0.152 0.000 2.487 38 V HA 0.287 4.408 4.120 0.002 0.000 0.298 38 V C -0.208 175.959 176.094 0.121 0.000 1.028 38 V CA -0.734 61.663 62.300 0.160 0.000 0.860 38 V CB 1.553 33.439 31.823 0.105 0.000 0.991 38 V HN 0.809 nan 8.190 nan 0.000 0.427 39 E N 6.580 126.860 120.200 0.133 0.000 2.344 39 E HA 0.225 4.576 4.350 0.002 0.000 0.270 39 E C -2.407 174.238 176.600 0.075 0.000 1.021 39 E CA -1.668 54.789 56.400 0.094 0.000 0.887 39 E CB 1.131 30.888 29.700 0.096 0.000 0.997 39 E HN 0.387 nan 8.360 nan 0.000 0.429 40 P HA 0.006 nan 4.420 nan 0.000 0.264 40 P C 0.282 177.608 177.300 0.043 0.000 1.183 40 P CA 1.081 64.207 63.100 0.044 0.000 0.763 40 P CB 0.599 32.319 31.700 0.033 0.000 0.807 41 G N 1.727 110.551 108.800 0.041 0.000 2.168 41 G HA2 -0.254 3.707 3.960 0.002 0.000 0.263 41 G HA3 -0.254 3.707 3.960 0.002 0.000 0.263 41 G C 0.402 175.330 174.900 0.047 0.000 0.977 41 G CA 0.462 45.585 45.100 0.038 0.000 0.659 41 G HN 0.797 nan 8.290 nan 0.000 0.533 42 S N -0.353 115.385 115.700 0.063 0.000 2.669 42 S HA 0.676 5.147 4.470 0.002 0.000 0.270 42 S C -0.718 173.938 174.600 0.094 0.000 1.225 42 S CA -0.669 57.580 58.200 0.082 0.000 0.991 42 S CB 2.172 65.440 63.200 0.114 0.000 0.987 42 S HN -0.047 nan 8.310 nan 0.000 0.552 43 P HA -0.116 nan 4.420 nan 0.000 0.216 43 P C 1.587 178.979 177.300 0.154 0.000 1.153 43 P CA 2.082 65.266 63.100 0.140 0.000 0.858 43 P CB -0.300 31.515 31.700 0.192 0.000 0.789 44 A N -0.184 122.756 122.820 0.200 0.000 1.908 44 A HA -0.268 4.053 4.320 0.002 0.000 0.218 44 A C 2.347 179.971 177.584 0.067 0.000 1.181 44 A CA 1.965 54.089 52.037 0.145 0.000 0.627 44 A CB -1.322 17.831 19.000 0.254 0.000 0.818 44 A HN 0.233 nan 8.150 nan 0.000 0.445 45 E N -0.275 119.972 120.200 0.078 0.000 2.106 45 E HA -0.085 4.266 4.350 0.002 0.000 0.192 45 E C 2.104 178.724 176.600 0.034 0.000 0.984 45 E CA 0.911 57.340 56.400 0.048 0.000 0.806 45 E CB -0.247 29.484 29.700 0.052 0.000 0.750 45 E HN 0.537 nan 8.360 nan 0.000 0.458 46 A N 1.009 123.855 122.820 0.043 0.000 1.972 46 A HA -0.055 4.266 4.320 0.002 0.000 0.219 46 A C 2.274 179.871 177.584 0.023 0.000 1.169 46 A CA 1.549 53.606 52.037 0.033 0.000 0.635 46 A CB -0.529 18.495 19.000 0.041 0.000 0.810 46 A HN 0.377 nan 8.150 nan 0.000 0.446 47 A N -1.782 121.051 122.820 0.022 0.000 2.206 47 A HA 0.439 4.760 4.320 0.002 0.000 0.211 47 A C 1.495 179.067 177.584 -0.020 0.000 1.158 47 A CA 1.187 53.224 52.037 0.000 0.000 0.761 47 A CB -0.865 18.131 19.000 -0.006 0.000 0.801 47 A HN 2.070 nan 8.150 nan 0.000 0.473 48 A N -2.438 120.374 122.820 -0.014 0.000 2.996 48 A HA -0.131 4.190 4.320 0.002 0.000 0.257 48 A C 0.181 177.739 177.584 -0.043 0.000 1.394 48 A CA 0.725 52.749 52.037 -0.020 0.000 0.820 48 A CB -2.536 16.454 19.000 -0.017 0.000 1.054 48 A HN 1.067 nan 8.150 nan 0.000 0.619 49 L N 0.180 121.363 121.223 -0.065 0.000 2.456 49 L HA 0.573 4.914 4.340 0.002 0.000 0.272 49 L C 0.811 177.646 176.870 -0.057 0.000 1.189 49 L CA 0.912 55.687 54.840 -0.108 0.000 0.846 49 L CB 0.419 42.357 42.059 -0.202 0.000 1.111 49 L HN 0.436 nan 8.230 nan 0.000 0.475 50 R N 3.321 123.791 120.500 -0.050 0.000 2.686 50 R HA 0.703 5.044 4.340 0.002 0.000 0.286 50 R C -0.726 175.583 176.300 0.014 0.000 0.969 50 R CA -0.929 55.166 56.100 -0.008 0.000 0.898 50 R CB 1.551 31.850 30.300 -0.002 0.000 1.183 50 R HN 0.800 nan 8.270 nan 0.000 0.456 51 A N 0.926 123.770 122.820 0.040 0.000 2.540 51 A HA 0.407 4.728 4.320 0.002 0.000 0.239 51 A C 1.262 178.888 177.584 0.070 0.000 1.061 51 A CA 1.151 53.228 52.037 0.067 0.000 0.758 51 A CB -0.326 18.711 19.000 0.062 0.000 0.991 51 A HN 0.991 nan 8.150 nan 0.000 0.502 52 G N 1.761 110.628 108.800 0.111 0.000 2.213 52 G HA2 -0.188 3.773 3.960 0.002 0.000 0.236 52 G HA3 -0.188 3.773 3.960 0.002 0.000 0.236 52 G C 0.003 175.020 174.900 0.195 0.000 0.991 52 G CA 0.239 45.422 45.100 0.137 0.000 0.629 52 G HN 0.826 nan 8.290 nan 0.000 0.517 53 D N 0.670 121.143 120.400 0.122 0.000 2.455 53 D HA 0.378 5.019 4.640 0.002 0.000 0.241 53 D C 0.820 177.157 176.300 0.063 0.000 1.138 53 D CA 0.165 54.202 54.000 0.062 0.000 0.877 53 D CB 0.766 41.548 40.800 -0.029 0.000 1.187 53 D HN 0.487 nan 8.370 nan 0.000 0.451 54 R N 2.140 122.615 120.500 -0.041 0.000 2.312 54 R HA 0.315 4.656 4.340 0.002 0.000 0.311 54 R C -0.791 175.345 176.300 -0.274 0.000 1.004 54 R CA -0.827 55.050 56.100 -0.372 0.000 0.902 54 R CB 0.613 30.683 30.300 -0.383 0.000 1.073 54 R HN 0.201 nan 8.270 nan 0.000 0.457 55 L N 5.817 126.848 121.223 -0.319 0.000 2.281 55 L HA 0.165 4.506 4.340 0.002 0.000 0.285 55 L C 0.076 176.837 176.870 -0.183 0.000 1.074 55 L CA 0.431 55.146 54.840 -0.209 0.000 0.817 55 L CB 1.652 43.607 42.059 -0.174 0.000 1.168 55 L HN 0.663 nan 8.230 nan 0.000 0.434 56 V N 3.598 123.431 119.914 -0.136 0.000 2.788 56 V HA 0.266 4.387 4.120 0.002 0.000 0.241 56 V C 0.556 176.599 176.094 -0.084 0.000 1.083 56 V CA 0.467 62.705 62.300 -0.103 0.000 1.103 56 V CB -0.032 31.742 31.823 -0.083 0.000 0.800 56 V HN 0.766 nan 8.190 nan 0.000 0.476 57 E N -0.719 119.431 120.200 -0.083 0.000 2.367 57 E HA 0.620 4.971 4.350 0.002 0.000 0.273 57 E C -1.765 174.788 176.600 -0.079 0.000 0.903 57 E CA -0.476 55.881 56.400 -0.071 0.000 0.764 57 E CB 3.266 32.930 29.700 -0.059 0.000 1.252 57 E HN -0.025 nan 8.360 nan 0.000 0.446 58 V N 3.016 122.888 119.914 -0.070 0.000 2.483 58 V HA 0.202 4.323 4.120 0.002 0.000 0.297 58 V C -0.315 175.745 176.094 -0.056 0.000 1.027 58 V CA -0.954 61.303 62.300 -0.071 0.000 0.855 58 V CB 1.310 33.091 31.823 -0.071 0.000 0.995 58 V HN 0.750 nan 8.190 nan 0.000 0.424 59 N N 3.920 122.588 118.700 -0.053 0.000 2.727 59 N HA -0.210 4.531 4.740 0.002 0.000 0.249 59 N C 1.153 176.643 175.510 -0.034 0.000 1.048 59 N CA 1.640 54.666 53.050 -0.039 0.000 0.714 59 N CB -1.113 37.356 38.487 -0.031 0.000 0.959 59 N HN 1.587 nan 8.380 nan 0.000 0.544 60 G N -3.112 105.665 108.800 -0.038 0.000 2.159 60 G HA2 -0.291 3.670 3.960 0.002 0.000 0.256 60 G HA3 -0.291 3.670 3.960 0.002 0.000 0.256 60 G C -0.083 174.798 174.900 -0.032 0.000 0.977 60 G CA 0.348 45.429 45.100 -0.033 0.000 0.652 60 G HN 0.564 nan 8.290 nan 0.000 0.531 61 V N 1.383 121.275 119.914 -0.037 0.000 2.448 61 V HA 0.437 4.558 4.120 0.002 0.000 0.295 61 V C 0.540 176.609 176.094 -0.041 0.000 1.025 61 V CA -1.335 60.944 62.300 -0.035 0.000 0.859 61 V CB 1.737 33.540 31.823 -0.033 0.000 0.988 61 V HN 0.402 nan 8.190 nan 0.000 0.431 62 N N 3.248 121.926 118.700 -0.037 0.000 2.454 62 N HA 0.037 4.778 4.740 0.002 0.000 0.260 62 N C 0.575 176.059 175.510 -0.043 0.000 1.218 62 N CA 0.351 53.376 53.050 -0.040 0.000 0.904 62 N CB 1.824 40.291 38.487 -0.033 0.000 1.065 62 N HN 0.656 nan 8.380 nan 0.000 0.462 63 V N 0.119 120.001 119.914 -0.053 0.000 3.380 63 V HA 0.313 4.434 4.120 0.002 0.000 0.307 63 V C 0.337 176.400 176.094 -0.051 0.000 1.434 63 V CA -0.305 61.963 62.300 -0.054 0.000 1.075 63 V CB -0.464 31.318 31.823 -0.069 0.000 0.954 63 V HN 0.484 nan 8.190 nan 0.000 0.444 64 E N 1.774 121.945 120.200 -0.049 0.000 2.366 64 E HA 0.455 4.806 4.350 0.002 0.000 0.266 64 E C 1.301 177.888 176.600 -0.022 0.000 1.015 64 E CA 0.756 57.131 56.400 -0.042 0.000 0.906 64 E CB 0.725 30.401 29.700 -0.039 0.000 0.979 64 E HN 0.619 nan 8.360 nan 0.000 0.443 65 G N 3.124 111.917 108.800 -0.012 0.000 2.258 65 G HA2 -0.277 3.684 3.960 0.002 0.000 0.233 65 G HA3 -0.277 3.684 3.960 0.002 0.000 0.233 65 G C 0.222 175.124 174.900 0.004 0.000 1.006 65 G CA -0.159 44.942 45.100 0.001 0.000 0.620 65 G HN 0.544 nan 8.290 nan 0.000 0.511 66 E N 1.513 121.709 120.200 -0.006 0.000 2.371 66 E HA 0.457 4.808 4.350 0.002 0.000 0.257 66 E C 1.130 177.739 176.600 0.015 0.000 1.134 66 E CA 0.270 56.669 56.400 -0.001 0.000 0.919 66 E CB 0.568 30.255 29.700 -0.021 0.000 1.025 66 E HN 0.463 nan 8.360 nan 0.000 0.438 67 T N -1.879 112.695 114.554 0.032 0.000 2.788 67 T HA -0.018 4.333 4.350 0.002 0.000 0.287 67 T C 1.039 175.784 174.700 0.075 0.000 1.007 67 T CA -0.220 61.921 62.100 0.069 0.000 1.005 67 T CB 0.810 69.735 68.868 0.095 0.000 1.012 67 T HN 0.606 nan 8.240 nan 0.000 0.530 68 H N -0.329 118.754 119.070 0.021 0.000 2.352 68 H HA -0.154 4.404 4.556 0.002 0.000 0.299 68 H C 2.138 177.476 175.328 0.017 0.000 1.097 68 H CA 2.607 58.659 56.048 0.007 0.000 1.311 68 H CB -0.503 29.257 29.762 -0.003 0.000 1.377 68 H HN 0.932 nan 8.280 nan 0.000 0.504 69 H N 0.011 119.089 119.070 0.014 0.000 2.353 69 H HA -0.092 4.465 4.556 0.002 0.000 0.300 69 H C 2.288 177.571 175.328 -0.074 0.000 1.090 69 H CA 2.137 58.165 56.048 -0.033 0.000 1.327 69 H CB -0.059 29.716 29.762 0.023 0.000 1.383 69 H HN 0.490 nan 8.280 nan 0.000 0.508 70 Q N -0.472 119.250 119.800 -0.131 0.000 2.061 70 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 70 Q C 2.520 178.401 176.000 -0.199 0.000 0.984 70 Q CA 1.901 57.608 55.803 -0.160 0.000 0.846 70 Q CB -0.031 28.680 28.738 -0.046 0.000 0.902 70 Q HN 0.366 nan 8.270 nan 0.000 0.421 71 V N 0.036 119.840 119.914 -0.184 0.000 2.358 71 V HA -0.212 3.909 4.120 0.002 0.000 0.246 71 V C 2.241 178.204 176.094 -0.219 0.000 1.047 71 V CA 1.315 63.509 62.300 -0.176 0.000 1.035 71 V CB -0.437 31.294 31.823 -0.154 0.000 0.658 71 V HN 0.184 nan 8.190 nan 0.000 0.452 72 V N -0.385 119.335 119.914 -0.323 0.000 2.332 72 V HA -0.275 3.846 4.120 0.002 0.000 0.248 72 V C 2.640 178.596 176.094 -0.230 0.000 1.055 72 V CA 1.793 63.919 62.300 -0.290 0.000 1.038 72 V CB -0.681 30.940 31.823 -0.336 0.000 0.651 72 V HN 0.517 nan 8.190 nan 0.000 0.450 73 Q N -0.161 119.453 119.800 -0.311 0.000 2.124 73 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 73 Q C 2.414 178.333 176.000 -0.136 0.000 0.977 73 Q CA 1.549 57.209 55.803 -0.237 0.000 0.850 73 Q CB -0.390 28.160 28.738 -0.312 0.000 0.901 73 Q HN 0.610 nan 8.270 nan 0.000 0.429 74 R N -0.031 120.392 120.500 -0.129 0.000 2.081 74 R HA -0.037 4.304 4.340 0.002 0.000 0.235 74 R C 2.423 178.687 176.300 -0.060 0.000 1.131 74 R CA 1.011 57.062 56.100 -0.083 0.000 0.960 74 R CB -0.337 29.914 30.300 -0.082 0.000 0.856 74 R HN 0.252 nan 8.270 nan 0.000 0.436 75 I N 1.002 121.533 120.570 -0.066 0.000 2.286 75 I HA -0.270 3.901 4.170 0.002 0.000 0.248 75 I C 1.782 177.912 176.117 0.021 0.000 1.115 75 I CA 1.455 62.736 61.300 -0.032 0.000 1.392 75 I CB -0.139 37.844 38.000 -0.029 0.000 1.065 75 I HN 0.084 nan 8.210 nan 0.000 0.418 76 K N 0.821 121.220 120.400 -0.001 0.000 2.486 76 K HA 0.059 4.380 4.320 0.002 0.000 0.194 76 K C 2.053 178.664 176.600 0.019 0.000 1.033 76 K CA 0.753 57.054 56.287 0.024 0.000 1.004 76 K CB -0.036 32.456 32.500 -0.013 0.000 0.798 76 K HN 0.285 nan 8.250 nan 0.000 0.495 77 A N 1.000 123.821 122.820 0.002 0.000 1.969 77 A HA -0.024 4.297 4.320 0.002 0.000 0.218 77 A C 0.983 178.574 177.584 0.011 0.000 1.169 77 A CA 0.741 52.776 52.037 -0.003 0.000 0.635 77 A CB 0.198 19.188 19.000 -0.017 0.000 0.810 77 A HN 0.046 nan 8.150 nan 0.000 0.445 78 V N 1.352 121.282 119.914 0.027 0.000 2.328 78 V HA 0.182 4.303 4.120 0.002 0.000 0.278 78 V C 0.078 176.206 176.094 0.056 0.000 1.021 78 V CA -0.774 61.546 62.300 0.034 0.000 0.838 78 V CB 1.103 32.946 31.823 0.033 0.000 0.999 78 V HN 0.556 nan 8.190 nan 0.000 0.447 79 E N 3.549 123.771 120.200 0.036 0.000 2.480 79 E HA 0.281 4.632 4.350 0.002 0.000 0.258 79 E C 1.333 177.958 176.600 0.042 0.000 0.984 79 E CA 1.078 57.497 56.400 0.031 0.000 0.930 79 E CB 0.422 30.127 29.700 0.009 0.000 0.936 79 E HN 1.013 nan 8.360 nan 0.000 0.466 80 G N 3.553 112.376 108.800 0.039 0.000 2.253 80 G HA2 -0.299 3.662 3.960 0.002 0.000 0.251 80 G HA3 -0.299 3.662 3.960 0.002 0.000 0.251 80 G C -0.109 174.864 174.900 0.123 0.000 0.998 80 G CA 0.622 45.733 45.100 0.019 0.000 0.621 80 G HN 0.657 nan 8.290 nan 0.000 0.524 81 Q N -1.133 118.791 119.800 0.207 0.000 2.418 81 Q HA 0.740 5.081 4.340 0.002 0.000 0.282 81 Q C -1.303 174.808 176.000 0.184 0.000 1.044 81 Q CA -0.433 55.512 55.803 0.238 0.000 0.813 81 Q CB 2.220 31.026 28.738 0.115 0.000 1.428 81 Q HN 0.398 nan 8.270 nan 0.000 0.402 82 T N 0.207 114.804 114.554 0.073 0.000 2.932 82 T HA 0.581 4.932 4.350 0.002 0.000 0.318 82 T C -1.945 172.704 174.700 -0.085 0.000 1.265 82 T CA -0.828 61.235 62.100 -0.062 0.000 1.036 82 T CB 1.555 70.293 68.868 -0.217 0.000 1.209 82 T HN 0.746 nan 8.240 nan 0.000 0.484 83 R N 3.767 124.220 120.500 -0.078 0.000 2.480 83 R HA 0.750 5.091 4.340 0.002 0.000 0.306 83 R C -1.437 174.803 176.300 -0.100 0.000 0.958 83 R CA -0.964 55.088 56.100 -0.080 0.000 0.861 83 R CB 1.067 31.337 30.300 -0.050 0.000 1.171 83 R HN 0.396 nan 8.270 nan 0.000 0.445 84 L N 4.229 125.377 121.223 -0.125 0.000 2.325 84 L HA 0.416 4.757 4.340 0.002 0.000 0.281 84 L C -0.801 175.996 176.870 -0.121 0.000 1.004 84 L CA -1.286 53.469 54.840 -0.143 0.000 0.823 84 L CB 1.837 43.764 42.059 -0.220 0.000 1.236 84 L HN 0.533 nan 8.230 nan 0.000 0.415 85 L N 5.835 126.997 121.223 -0.101 0.000 2.260 85 L HA 0.546 4.887 4.340 0.002 0.000 0.289 85 L C -0.184 176.626 176.870 -0.099 0.000 1.057 85 L CA -0.092 54.697 54.840 -0.086 0.000 0.811 85 L CB 1.257 43.275 42.059 -0.068 0.000 1.184 85 L HN 0.414 nan 8.230 nan 0.000 0.429 86 V N 3.228 123.085 119.914 -0.096 0.000 3.001 86 V HA 0.808 4.929 4.120 0.002 0.000 0.314 86 V C -0.986 175.066 176.094 -0.070 0.000 1.099 86 V CA -0.907 61.333 62.300 -0.101 0.000 0.989 86 V CB 1.863 33.614 31.823 -0.120 0.000 1.040 86 V HN 0.492 nan 8.190 nan 0.000 0.434 87 V N 1.545 121.422 119.914 -0.061 0.000 2.577 87 V HA 0.614 4.735 4.120 0.002 0.000 0.303 87 V C -1.427 174.666 176.094 -0.001 0.000 1.042 87 V CA -0.145 62.138 62.300 -0.029 0.000 0.872 87 V CB 1.630 33.439 31.823 -0.024 0.000 0.998 87 V HN 1.163 nan 8.190 nan 0.000 0.423 88 D N 4.769 125.175 120.400 0.009 0.000 2.359 88 D HA 0.305 4.946 4.640 0.002 0.000 0.230 88 D C -0.228 176.096 176.300 0.041 0.000 1.118 88 D CA -0.045 53.975 54.000 0.033 0.000 0.844 88 D CB 1.642 42.454 40.800 0.020 0.000 1.059 88 D HN 0.677 nan 8.370 nan 0.000 0.493 89 Q N 2.712 122.553 119.800 0.068 0.000 2.294 89 Q HA 0.227 4.568 4.340 0.002 0.000 0.257 89 Q C -0.242 175.786 176.000 0.047 0.000 0.955 89 Q CA 0.173 56.013 55.803 0.062 0.000 0.936 89 Q CB 0.833 29.627 28.738 0.094 0.000 1.188 89 Q HN 0.318 nan 8.270 nan 0.000 0.420 90 E N 3.166 123.384 120.200 0.030 0.000 2.714 90 E HA 0.215 4.566 4.350 0.002 0.000 0.219 90 E C -0.882 175.727 176.600 0.015 0.000 0.979 90 E CA 0.040 56.453 56.400 0.021 0.000 1.092 90 E CB 0.830 30.539 29.700 0.016 0.000 1.049 90 E HN 0.604 nan 8.360 nan 0.000 0.487 91 D N 0.861 121.271 120.400 0.018 0.000 2.757 91 D HA 0.367 5.008 4.640 0.002 0.000 0.249 91 D C -0.668 175.641 176.300 0.015 0.000 1.168 91 D CA -0.068 53.940 54.000 0.013 0.000 0.870 91 D CB 2.317 43.124 40.800 0.012 0.000 1.411 91 D HN -0.252 nan 8.370 nan 0.000 0.525 92 T N 0.763 115.323 114.554 0.010 0.000 3.032 92 T HA 0.300 4.651 4.350 0.002 0.000 0.312 92 T C -0.472 174.232 174.700 0.006 0.000 1.078 92 T CA -0.607 61.499 62.100 0.010 0.000 1.028 92 T CB 1.626 70.499 68.868 0.007 0.000 1.091 92 T HN 0.056 nan 8.240 nan 0.000 0.457 93 S N 2.257 117.961 115.700 0.007 0.000 2.457 93 S HA 0.711 5.182 4.470 0.002 0.000 0.289 93 S C 0.502 175.104 174.600 0.004 0.000 1.163 93 S CA -0.773 57.430 58.200 0.005 0.000 1.078 93 S CB 0.939 64.142 63.200 0.006 0.000 0.987 93 S HN 0.717 nan 8.310 nan 0.000 0.482 94 V N 0.000 119.915 119.914 0.002 0.000 2.409 94 V HA 0.000 4.121 4.120 0.002 0.000 0.244 94 V CA 0.000 62.301 62.300 0.001 0.000 1.235 94 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556