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 3ihs_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXVQKRVQV SLKNGLQARP AALFVQEANR FHADIFIEKD GKTVNAKSIX DATA SEQUENCE GIXSLAIGTG SXITITTEGS DAEEALEALA AYVQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.514 175.510 0.007 0.000 1.280 -1 N CA 0.000 53.053 53.050 0.005 0.000 0.885 -1 N CB 0.000 38.490 38.487 0.006 0.000 1.341 3 Q N 4.355 124.165 119.800 0.016 0.000 2.353 3 Q HA 0.642 4.982 4.340 -0.001 0.000 0.275 3 Q C -2.103 173.908 176.000 0.018 0.000 1.029 3 Q CA -0.851 54.966 55.803 0.024 0.000 0.848 3 Q CB 2.666 31.421 28.738 0.027 0.000 1.390 3 Q HN 0.853 nan 8.270 nan 0.000 0.401 4 K N 2.274 122.688 120.400 0.023 0.000 2.527 4 K HA 0.410 4.730 4.320 -0.001 0.000 0.260 4 K C -1.356 175.260 176.600 0.027 0.000 0.937 4 K CA -0.848 55.452 56.287 0.021 0.000 0.826 4 K CB 2.764 35.274 32.500 0.017 0.000 1.359 4 K HN 0.601 nan 8.250 nan 0.000 0.434 5 R N 1.902 122.416 120.500 0.023 0.000 2.297 5 R HA 0.468 4.808 4.340 -0.001 0.000 0.308 5 R C -1.172 175.142 176.300 0.024 0.000 1.029 5 R CA -0.378 55.735 56.100 0.023 0.000 0.929 5 R CB 0.892 31.202 30.300 0.017 0.000 1.046 5 R HN 0.319 nan 8.270 nan 0.000 0.461 6 V N 4.074 124.004 119.914 0.027 0.000 2.789 6 V HA 0.261 4.381 4.120 -0.001 0.000 0.311 6 V C -0.762 175.346 176.094 0.024 0.000 1.073 6 V CA -0.886 61.432 62.300 0.031 0.000 0.921 6 V CB 1.863 33.714 31.823 0.047 0.000 1.009 6 V HN 0.777 nan 8.190 nan 0.000 0.426 7 Q N 2.176 121.990 119.800 0.022 0.000 2.303 7 Q HA 0.556 4.896 4.340 -0.001 0.000 0.257 7 Q C -1.159 174.852 176.000 0.019 0.000 0.941 7 Q CA -0.438 55.374 55.803 0.016 0.000 0.931 7 Q CB 1.776 30.521 28.738 0.012 0.000 1.215 7 Q HN 0.641 nan 8.270 nan 0.000 0.437 8 V N 4.033 123.953 119.914 0.010 0.000 2.427 8 V HA 0.051 4.170 4.120 -0.001 0.000 0.268 8 V C 0.913 177.010 176.094 0.006 0.000 1.046 8 V CA 0.501 62.806 62.300 0.009 0.000 0.970 8 V CB 0.900 32.715 31.823 -0.013 0.000 1.001 8 V HN 0.960 nan 8.190 nan 0.000 0.476 9 S N 4.858 120.564 115.700 0.010 0.000 2.539 9 S HA 0.293 4.762 4.470 -0.001 0.000 0.221 9 S C 0.417 175.015 174.600 -0.003 0.000 0.987 9 S CA -0.350 57.851 58.200 0.002 0.000 0.929 9 S CB -0.191 63.010 63.200 0.002 0.000 0.832 9 S HN 0.492 nan 8.310 nan 0.000 0.492 10 L N 2.260 123.482 121.223 -0.002 0.000 2.525 10 L HA 0.149 4.489 4.340 -0.001 0.000 0.278 10 L C 1.518 178.384 176.870 -0.008 0.000 1.218 10 L CA -0.623 54.212 54.840 -0.008 0.000 0.878 10 L CB 0.344 42.405 42.059 0.005 0.000 1.127 10 L HN 0.099 nan 8.230 nan 0.000 0.492 11 K N 2.432 122.826 120.400 -0.010 0.000 2.097 11 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 11 K C 1.242 177.839 176.600 -0.005 0.000 1.049 11 K CA 1.507 57.790 56.287 -0.008 0.000 0.933 11 K CB -0.320 32.175 32.500 -0.008 0.000 0.717 11 K HN 0.564 nan 8.250 nan 0.000 0.442 12 N N 0.016 118.714 118.700 -0.002 0.000 2.398 12 N HA 0.064 4.804 4.740 -0.001 0.000 0.188 12 N C 0.632 176.139 175.510 -0.004 0.000 1.122 12 N CA 0.558 53.608 53.050 0.000 0.000 0.866 12 N CB 0.585 39.077 38.487 0.008 0.000 0.970 12 N HN 0.308 nan 8.380 nan 0.000 0.462 13 G N 0.824 109.620 108.800 -0.008 0.000 2.645 13 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.246 13 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.246 13 G C -0.607 174.278 174.900 -0.026 0.000 1.322 13 G CA -0.581 44.507 45.100 -0.019 0.000 0.898 13 G HN 0.214 nan 8.290 nan 0.000 0.573 14 L N 1.745 122.929 121.223 -0.065 0.000 2.512 14 L HA 0.547 4.887 4.340 -0.001 0.000 0.247 14 L C 0.640 177.462 176.870 -0.080 0.000 1.204 14 L CA 0.363 55.135 54.840 -0.114 0.000 1.153 14 L CB -0.469 41.426 42.059 -0.273 0.000 1.415 14 L HN 0.637 nan 8.230 nan 0.000 0.406 15 Q N 1.094 120.878 119.800 -0.027 0.000 2.687 15 Q HA 0.840 5.180 4.340 -0.001 0.000 0.305 15 Q C 0.468 176.475 176.000 0.013 0.000 1.006 15 Q CA -0.605 55.192 55.803 -0.011 0.000 0.763 15 Q CB 1.432 30.163 28.738 -0.011 0.000 1.506 15 Q HN 0.378 nan 8.270 nan 0.000 0.459 16 A N 0.590 123.418 122.820 0.015 0.000 5.483 16 A HA -0.355 3.965 4.320 -0.001 0.000 0.309 16 A C 1.062 178.669 177.584 0.039 0.000 1.898 16 A CA 2.026 54.077 52.037 0.023 0.000 0.716 16 A CB -1.303 17.709 19.000 0.019 0.000 1.309 16 A HN 0.813 nan 8.150 nan 0.000 0.380 17 R N 0.844 121.371 120.500 0.044 0.000 2.090 17 R HA 0.085 4.424 4.340 -0.001 0.000 0.228 17 R C -0.786 175.577 176.300 0.105 0.000 1.110 17 R CA 1.968 58.105 56.100 0.061 0.000 0.973 17 R CB -1.443 28.887 30.300 0.050 0.000 0.869 17 R HN 0.564 nan 8.270 nan 0.000 0.440 18 P HA -0.100 nan 4.420 nan 0.000 0.216 18 P C 0.692 178.138 177.300 0.243 0.000 1.150 18 P CA 1.986 65.213 63.100 0.212 0.000 0.837 18 P CB -0.122 31.665 31.700 0.145 0.000 0.786 19 A N -0.109 122.781 122.820 0.117 0.000 1.898 19 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 19 A C 2.318 179.971 177.584 0.116 0.000 1.181 19 A CA 1.984 54.063 52.037 0.071 0.000 0.620 19 A CB -1.575 17.432 19.000 0.011 0.000 0.819 19 A HN 0.184 nan 8.150 nan 0.000 0.442 20 A N -0.211 122.666 122.820 0.095 0.000 1.883 20 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 20 A C 2.169 179.804 177.584 0.085 0.000 1.186 20 A CA 1.582 53.666 52.037 0.077 0.000 0.624 20 A CB -0.632 18.401 19.000 0.056 0.000 0.822 20 A HN 0.470 nan 8.150 nan 0.000 0.444 21 L N -2.169 119.134 121.223 0.133 0.000 2.141 21 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 21 L C 2.439 179.324 176.870 0.024 0.000 1.094 21 L CA 1.273 56.195 54.840 0.137 0.000 0.763 21 L CB -0.448 41.764 42.059 0.255 0.000 0.908 21 L HN 0.542 nan 8.230 nan 0.000 0.437 22 F N 0.194 119.996 119.950 -0.247 0.000 2.102 22 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 22 F C 2.220 177.842 175.800 -0.297 0.000 1.105 22 F CA 1.572 59.197 58.000 -0.626 0.000 1.239 22 F CB -0.108 38.579 39.000 -0.522 0.000 0.991 22 F HN -0.258 nan 8.300 nan 0.000 0.474 23 V N 0.616 120.564 119.914 0.055 0.000 2.427 23 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 23 V C 2.374 178.409 176.094 -0.099 0.000 1.051 23 V CA 2.113 64.408 62.300 -0.009 0.000 1.048 23 V CB -0.853 31.011 31.823 0.068 0.000 0.666 23 V HN 0.492 nan 8.190 nan 0.000 0.456 24 Q N 0.182 119.934 119.800 -0.079 0.000 2.084 24 Q HA -0.304 4.035 4.340 -0.001 0.000 0.202 24 Q C 2.262 178.168 176.000 -0.157 0.000 0.978 24 Q CA 2.300 58.047 55.803 -0.093 0.000 0.844 24 Q CB -0.076 28.631 28.738 -0.052 0.000 0.898 24 Q HN 0.671 nan 8.270 nan 0.000 0.426 25 E N 0.269 120.349 120.200 -0.201 0.000 2.072 25 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 25 E C 1.731 178.189 176.600 -0.235 0.000 0.985 25 E CA 1.564 57.822 56.400 -0.237 0.000 0.801 25 E CB -0.412 29.146 29.700 -0.236 0.000 0.750 25 E HN 0.454 nan 8.360 nan 0.000 0.452 26 A N 0.929 123.579 122.820 -0.284 0.000 1.908 26 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 26 A C 2.063 179.600 177.584 -0.077 0.000 1.181 26 A CA 1.753 53.699 52.037 -0.152 0.000 0.627 26 A CB -0.812 18.005 19.000 -0.306 0.000 0.818 26 A HN 0.327 nan 8.150 nan 0.000 0.445 27 N N -0.811 117.799 118.700 -0.150 0.000 2.443 27 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 27 N C 1.755 177.135 175.510 -0.218 0.000 1.037 27 N CA 0.915 53.877 53.050 -0.146 0.000 0.896 27 N CB -0.219 38.196 38.487 -0.120 0.000 0.959 27 N HN 0.582 nan 8.380 nan 0.000 0.442 28 R N -0.323 119.965 120.500 -0.353 0.000 2.189 28 R HA 0.031 4.371 4.340 -0.001 0.000 0.218 28 R C -0.081 175.839 176.300 -0.634 0.000 1.074 28 R CA 0.397 56.184 56.100 -0.521 0.000 0.991 28 R CB 0.135 30.029 30.300 -0.676 0.000 0.883 28 R HN -0.067 nan 8.270 nan 0.000 0.457 29 F N -0.699 119.116 119.950 -0.226 0.000 2.371 29 F HA 0.174 4.700 4.527 -0.001 0.000 0.329 29 F C 1.682 177.329 175.800 -0.255 0.000 1.107 29 F CA -0.517 57.347 58.000 -0.225 0.000 1.137 29 F CB 0.761 39.675 39.000 -0.143 0.000 1.214 29 F HN -0.053 nan 8.300 nan 0.000 0.536 30 H N 1.100 120.259 119.070 0.149 0.000 2.395 30 H HA 0.118 4.674 4.556 -0.001 0.000 0.299 30 H C 0.978 176.337 175.328 0.051 0.000 1.070 30 H CA 0.866 56.953 56.048 0.066 0.000 1.356 30 H CB -0.249 29.544 29.762 0.052 0.000 1.401 30 H HN 0.565 nan 8.280 nan 0.000 0.524 31 A N 2.009 124.933 122.820 0.173 0.000 2.466 31 A HA -0.002 4.318 4.320 -0.001 0.000 0.238 31 A C 0.027 177.615 177.584 0.007 0.000 1.074 31 A CA -0.251 51.830 52.037 0.073 0.000 0.774 31 A CB 0.183 19.193 19.000 0.015 0.000 1.015 31 A HN 0.170 nan 8.150 nan 0.000 0.498 32 D N 0.262 120.660 120.400 -0.004 0.000 2.345 32 D HA 0.485 5.125 4.640 -0.001 0.000 0.247 32 D C -0.286 175.856 176.300 -0.263 0.000 1.108 32 D CA 0.807 54.738 54.000 -0.115 0.000 0.894 32 D CB 0.904 41.751 40.800 0.078 0.000 1.203 32 D HN 0.372 nan 8.370 nan 0.000 0.430 33 I N 1.668 121.852 120.570 -0.643 0.000 2.569 33 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 33 I C -0.944 174.622 176.117 -0.919 0.000 1.088 33 I CA -0.771 60.214 61.300 -0.526 0.000 1.047 33 I CB 1.305 39.131 38.000 -0.290 0.000 1.237 33 I HN 0.080 nan 8.210 nan 0.000 0.421 34 F N 5.818 125.783 119.950 0.025 0.000 2.576 34 F HA 0.630 5.156 4.527 -0.001 0.000 0.313 34 F C -0.372 175.459 175.800 0.051 0.000 1.078 34 F CA -0.884 57.138 58.000 0.037 0.000 0.921 34 F CB 1.944 40.958 39.000 0.023 0.000 1.232 34 F HN 0.046 nan 8.300 nan 0.000 0.459 35 I N 1.650 122.350 120.570 0.217 0.000 2.465 35 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 35 I C -0.673 175.513 176.117 0.115 0.000 1.014 35 I CA -0.950 60.435 61.300 0.142 0.000 1.093 35 I CB 1.730 39.792 38.000 0.104 0.000 1.267 35 I HN 0.657 nan 8.210 nan 0.000 0.431 36 E N 4.778 125.026 120.200 0.081 0.000 2.187 36 E HA 0.529 4.878 4.350 -0.001 0.000 0.268 36 E C -0.767 175.850 176.600 0.028 0.000 0.896 36 E CA -0.825 55.606 56.400 0.051 0.000 0.766 36 E CB 2.959 32.685 29.700 0.043 0.000 1.142 36 E HN 0.364 nan 8.360 nan 0.000 0.408 37 K N 2.763 123.174 120.400 0.018 0.000 2.535 37 K HA 0.147 4.466 4.320 -0.001 0.000 0.250 37 K C -1.243 175.360 176.600 0.005 0.000 0.948 37 K CA -0.494 55.797 56.287 0.007 0.000 0.796 37 K CB 0.988 33.486 32.500 -0.004 0.000 1.216 37 K HN 0.373 nan 8.250 nan 0.000 0.432 38 D N 3.375 123.777 120.400 0.004 0.000 2.708 38 D HA -0.195 4.445 4.640 -0.001 0.000 0.236 38 D C 0.690 176.991 176.300 0.003 0.000 1.146 38 D CA 2.047 56.049 54.000 0.002 0.000 0.662 38 D CB -1.154 39.646 40.800 0.000 0.000 1.059 38 D HN 1.091 nan 8.370 nan 0.000 0.428 39 G N -0.914 107.888 108.800 0.004 0.000 2.205 39 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.261 39 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.261 39 G C 0.251 175.153 174.900 0.003 0.000 0.980 39 G CA 0.697 45.799 45.100 0.002 0.000 0.632 39 G HN 0.501 nan 8.290 nan 0.000 0.533 40 K N 0.927 121.332 120.400 0.008 0.000 2.159 40 K HA 0.609 4.929 4.320 -0.001 0.000 0.266 40 K C -0.644 175.971 176.600 0.024 0.000 0.975 40 K CA -0.327 55.967 56.287 0.012 0.000 0.865 40 K CB 1.717 34.224 32.500 0.012 0.000 1.087 40 K HN 0.089 nan 8.250 nan 0.000 0.446 41 T N 1.538 116.110 114.554 0.030 0.000 2.824 41 T HA 0.454 4.803 4.350 -0.001 0.000 0.282 41 T C -0.495 174.261 174.700 0.094 0.000 0.993 41 T CA -0.842 61.294 62.100 0.059 0.000 0.967 41 T CB 1.374 70.256 68.868 0.023 0.000 0.960 41 T HN 0.459 nan 8.240 nan 0.000 0.441 42 V N 0.810 120.814 119.914 0.149 0.000 3.102 42 V HA 0.729 4.849 4.120 -0.001 0.000 0.312 42 V C -0.421 175.835 176.094 0.271 0.000 1.135 42 V CA -1.262 61.139 62.300 0.168 0.000 1.022 42 V CB 2.158 34.040 31.823 0.098 0.000 1.056 42 V HN 0.725 nan 8.190 nan 0.000 0.436 43 N N 1.647 120.480 118.700 0.221 0.000 2.442 43 N HA 0.335 5.075 4.740 -0.001 0.000 0.265 43 N C 1.008 176.509 175.510 -0.015 0.000 1.138 43 N CA 0.523 53.603 53.050 0.050 0.000 0.956 43 N CB 1.729 40.252 38.487 0.059 0.000 1.067 43 N HN 1.061 nan 8.380 nan 0.000 0.474 44 A N 4.559 127.324 122.820 -0.092 0.000 2.125 44 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 44 A C 1.640 179.224 177.584 -0.001 0.000 1.156 44 A CA 1.158 53.213 52.037 0.031 0.000 0.671 44 A CB -0.128 18.881 19.000 0.015 0.000 0.794 44 A HN 0.787 nan 8.150 nan 0.000 0.459 45 K N -0.039 120.316 120.400 -0.075 0.000 2.487 45 K HA 0.079 4.399 4.320 -0.001 0.000 0.192 45 K C 0.384 176.972 176.600 -0.020 0.000 1.027 45 K CA 0.327 56.577 56.287 -0.061 0.000 1.054 45 K CB 0.151 32.598 32.500 -0.088 0.000 0.824 45 K HN 0.288 nan 8.250 nan 0.000 0.510 46 S N 1.321 117.024 115.700 0.006 0.000 2.438 46 S HA 0.261 4.731 4.470 -0.001 0.000 0.316 46 S C -0.159 174.462 174.600 0.035 0.000 1.084 46 S CA -0.921 57.291 58.200 0.021 0.000 1.107 46 S CB 0.303 63.521 63.200 0.031 0.000 0.981 46 S HN 0.139 nan 8.310 nan 0.000 0.466 53 L N 2.270 123.490 121.223 -0.004 0.000 2.492 53 L HA 0.478 4.817 4.340 -0.001 0.000 0.223 53 L C 1.620 178.480 176.870 -0.016 0.000 1.132 53 L CA 0.589 55.424 54.840 -0.009 0.000 0.850 53 L CB -0.505 41.545 42.059 -0.014 0.000 0.966 53 L HN 0.672 nan 8.230 nan 0.000 0.454 54 A N 1.106 123.915 122.820 -0.018 0.000 2.466 54 A HA -0.219 4.101 4.320 -0.001 0.000 0.295 54 A C 0.254 177.824 177.584 -0.024 0.000 1.465 54 A CA 0.374 52.401 52.037 -0.018 0.000 0.744 54 A CB -2.424 16.570 19.000 -0.011 0.000 1.098 54 A HN 0.384 nan 8.150 nan 0.000 0.402 55 I N 1.105 121.652 120.570 -0.039 0.000 2.389 55 I HA 0.336 4.505 4.170 -0.001 0.000 0.295 55 I C 1.363 177.456 176.117 -0.039 0.000 1.117 55 I CA 0.654 61.925 61.300 -0.048 0.000 1.317 55 I CB 0.477 38.427 38.000 -0.083 0.000 1.431 55 I HN 0.561 nan 8.210 nan 0.000 0.521 56 G N 3.730 112.515 108.800 -0.026 0.000 2.547 56 G HA2 0.239 4.199 3.960 -0.001 0.000 0.291 56 G HA3 0.239 4.199 3.960 -0.001 0.000 0.291 56 G C -0.076 174.814 174.900 -0.018 0.000 1.211 56 G CA -0.405 44.684 45.100 -0.019 0.000 0.950 56 G HN 0.422 nan 8.290 nan 0.000 0.504 57 T N -1.134 113.412 114.554 -0.013 0.000 2.934 57 T HA 0.375 4.725 4.350 -0.001 0.000 0.306 57 T C 1.654 176.349 174.700 -0.008 0.000 1.042 57 T CA 1.917 64.011 62.100 -0.010 0.000 1.145 57 T CB -0.106 68.758 68.868 -0.007 0.000 0.982 57 T HN 2.058 nan 8.240 nan 0.000 0.544 58 G N 3.543 112.339 108.800 -0.006 0.000 2.176 58 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.253 58 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.253 58 G C 0.567 175.464 174.900 -0.005 0.000 0.979 58 G CA 0.370 45.468 45.100 -0.004 0.000 0.641 58 G HN 0.943 nan 8.290 nan 0.000 0.530 62 T N 4.801 119.376 114.554 0.035 0.000 2.779 62 T HA 0.668 5.018 4.350 -0.001 0.000 0.280 62 T C -0.260 174.480 174.700 0.066 0.000 0.987 62 T CA -0.305 61.822 62.100 0.044 0.000 0.966 62 T CB 1.169 70.060 68.868 0.037 0.000 0.933 62 T HN 0.384 nan 8.240 nan 0.000 0.442 63 I N 3.006 123.617 120.570 0.068 0.000 2.359 63 I HA 0.407 4.577 4.170 -0.001 0.000 0.294 63 I C 0.199 176.360 176.117 0.075 0.000 0.987 63 I CA -0.564 60.785 61.300 0.082 0.000 1.225 63 I CB 1.595 39.639 38.000 0.074 0.000 1.366 63 I HN 0.491 nan 8.210 nan 0.000 0.466 64 T N 3.462 118.083 114.554 0.112 0.000 2.848 64 T HA 0.575 4.925 4.350 -0.001 0.000 0.285 64 T C -0.212 174.567 174.700 0.133 0.000 0.995 64 T CA -0.682 61.494 62.100 0.126 0.000 0.970 64 T CB 1.823 70.795 68.868 0.173 0.000 0.976 64 T HN 0.749 nan 8.240 nan 0.000 0.441 65 T N 0.011 114.610 114.554 0.075 0.000 2.906 65 T HA 0.803 5.152 4.350 -0.001 0.000 0.295 65 T C -1.229 173.508 174.700 0.061 0.000 1.061 65 T CA -0.895 61.227 62.100 0.037 0.000 1.000 65 T CB 2.610 71.442 68.868 -0.060 0.000 1.103 65 T HN 0.626 nan 8.240 nan 0.000 0.486 66 E N 0.243 120.484 120.200 0.068 0.000 2.307 66 E HA 0.560 4.910 4.350 -0.001 0.000 0.280 66 E C -0.476 176.157 176.600 0.056 0.000 0.900 66 E CA -0.460 55.979 56.400 0.065 0.000 0.790 66 E CB 1.077 30.831 29.700 0.090 0.000 1.261 66 E HN 1.369 nan 8.360 nan 0.000 0.405 67 G N 1.234 110.058 108.800 0.039 0.000 2.362 67 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.288 67 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.288 67 G C 0.485 175.405 174.900 0.034 0.000 1.305 67 G CA -0.031 45.096 45.100 0.044 0.000 0.910 67 G HN 0.641 nan 8.290 nan 0.000 0.518 68 S N -0.725 114.998 115.700 0.038 0.000 2.368 68 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 68 S C 1.289 175.912 174.600 0.039 0.000 1.030 68 S CA 2.362 60.574 58.200 0.019 0.000 0.999 68 S CB -0.220 62.962 63.200 -0.030 0.000 0.844 68 S HN 1.096 nan 8.310 nan 0.000 0.459 69 D N 1.004 121.455 120.400 0.085 0.000 2.587 69 D HA 0.559 5.198 4.640 -0.001 0.000 0.233 69 D C 1.294 177.579 176.300 -0.025 0.000 1.213 69 D CA 0.284 54.332 54.000 0.081 0.000 0.827 69 D CB 0.026 40.960 40.800 0.224 0.000 1.006 69 D HN 0.405 nan 8.370 nan 0.000 0.490 70 A N 0.796 123.599 122.820 -0.030 0.000 1.883 70 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 70 A C 2.148 179.662 177.584 -0.116 0.000 1.186 70 A CA 1.787 53.780 52.037 -0.074 0.000 0.624 70 A CB -0.526 18.459 19.000 -0.026 0.000 0.822 70 A HN 0.297 nan 8.150 nan 0.000 0.444 71 E N -0.123 120.031 120.200 -0.078 0.000 2.072 71 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 71 E C 1.989 178.517 176.600 -0.121 0.000 0.985 71 E CA 1.541 57.894 56.400 -0.078 0.000 0.801 71 E CB -0.275 29.402 29.700 -0.039 0.000 0.750 71 E HN 0.708 nan 8.360 nan 0.000 0.452 72 E N -0.359 119.766 120.200 -0.125 0.000 2.058 72 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 72 E C 1.927 178.277 176.600 -0.418 0.000 0.997 72 E CA 1.184 57.495 56.400 -0.149 0.000 0.801 72 E CB -0.241 29.442 29.700 -0.027 0.000 0.746 72 E HN 0.317 nan 8.360 nan 0.000 0.450 73 A N 1.449 123.821 122.820 -0.747 0.000 1.877 73 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 73 A C 2.249 179.451 177.584 -0.637 0.000 1.186 73 A CA 1.433 52.657 52.037 -1.355 0.000 0.620 73 A CB -0.823 17.511 19.000 -1.111 0.000 0.822 73 A HN 0.438 nan 8.150 nan 0.000 0.443 74 L N -0.504 120.511 121.223 -0.348 0.000 2.017 74 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 74 L C 2.455 179.253 176.870 -0.119 0.000 1.073 74 L CA 2.147 56.880 54.840 -0.180 0.000 0.745 74 L CB -0.357 41.641 42.059 -0.102 0.000 0.894 74 L HN 0.504 nan 8.230 nan 0.000 0.432 75 E N -0.268 119.864 120.200 -0.113 0.000 2.106 75 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 75 E C 2.165 178.752 176.600 -0.022 0.000 0.984 75 E CA 0.933 57.305 56.400 -0.047 0.000 0.806 75 E CB -0.193 29.488 29.700 -0.033 0.000 0.750 75 E HN 0.676 nan 8.360 nan 0.000 0.458 76 A N 1.215 123.996 122.820 -0.066 0.000 1.873 76 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 76 A C 2.173 179.796 177.584 0.065 0.000 1.186 76 A CA 1.001 53.055 52.037 0.028 0.000 0.616 76 A CB -0.558 18.500 19.000 0.097 0.000 0.823 76 A HN 0.123 nan 8.150 nan 0.000 0.442 77 L N -0.887 120.317 121.223 -0.032 0.000 2.093 77 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 77 L C 3.068 180.065 176.870 0.211 0.000 1.085 77 L CA 0.870 55.723 54.840 0.022 0.000 0.755 77 L CB -0.560 41.405 42.059 -0.157 0.000 0.904 77 L HN 0.437 nan 8.230 nan 0.000 0.435 78 A N 0.311 123.204 122.820 0.122 0.000 1.902 78 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 78 A C 2.501 180.169 177.584 0.140 0.000 1.181 78 A CA 1.694 53.806 52.037 0.126 0.000 0.623 78 A CB -0.666 18.373 19.000 0.065 0.000 0.818 78 A HN 0.380 nan 8.150 nan 0.000 0.443 79 A N -2.049 120.846 122.820 0.124 0.000 2.067 79 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 79 A C 2.019 179.695 177.584 0.153 0.000 1.158 79 A CA 1.408 53.511 52.037 0.111 0.000 0.661 79 A CB -0.680 18.369 19.000 0.083 0.000 0.801 79 A HN 0.726 nan 8.150 nan 0.000 0.452 80 Y N 0.524 120.881 120.300 0.095 0.000 2.184 80 Y HA -0.147 4.403 4.550 0.001 0.000 0.290 80 Y C 2.298 178.273 175.900 0.125 0.000 1.129 80 Y CA 2.131 60.307 58.100 0.127 0.000 1.144 80 Y CB 0.159 38.733 38.460 0.190 0.000 0.995 80 Y HN 0.207 nan 8.280 nan 0.000 0.513 81 V N -1.914 118.221 119.914 0.368 0.000 3.174 81 V HA 0.101 4.220 4.120 -0.001 0.000 0.254 81 V C 0.744 176.896 176.094 0.097 0.000 1.120 81 V CA 0.151 62.588 62.300 0.229 0.000 1.114 81 V CB -0.549 31.391 31.823 0.196 0.000 0.756 81 V HN 0.275 nan 8.190 nan 0.000 0.467 82 Q N 0.000 119.853 119.800 0.088 0.000 2.315 82 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 82 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 82 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 82 Q HN 0.000 nan 8.270 nan 0.000 0.481