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 2han_1_A DATA FIRST_RESID 4 DATA SEQUENCE KHLCSICGDR ASGKHYGVYS CEGCKGFFKR TVRKDLTYAC RENRNCIIDK DATA SEQUENCE RQRNRCQYCR YQKCLTCGMK REAVQEER 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 4 K HA 0.000 nan 4.320 nan 0.000 0.000 4 K C 0.000 176.574 176.600 -0.044 0.000 0.000 4 K CA 0.000 56.298 56.287 0.019 0.000 0.000 4 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 5 H N 1.251 120.231 119.070 -0.151 0.000 2.660 5 H HA 0.377 4.935 4.556 0.003 0.000 0.374 5 H C 0.341 175.595 175.328 -0.123 0.000 1.291 5 H CA 0.346 56.244 56.048 -0.251 0.000 1.437 5 H CB 0.530 29.938 29.762 -0.590 0.000 1.509 5 H HN -0.060 nan 8.280 nan 0.000 0.614 6 L N 0.274 121.488 121.223 -0.015 0.000 2.334 6 L HA 0.269 4.611 4.340 0.003 0.000 0.272 6 L C -0.018 176.899 176.870 0.079 0.000 1.020 6 L CA -0.946 53.905 54.840 0.018 0.000 0.812 6 L CB 1.546 43.595 42.059 -0.016 0.000 1.264 6 L HN 0.592 nan 8.230 nan 0.000 0.439 7 C N 1.061 120.408 119.300 0.079 0.000 2.629 7 C HA 0.117 4.579 4.460 0.003 0.000 0.410 7 C C 1.868 176.905 174.990 0.077 0.000 1.339 7 C CA -0.025 59.052 59.018 0.098 0.000 1.810 7 C CB 0.033 27.812 27.740 0.066 0.000 2.549 7 C HN 0.978 nan 8.230 nan 0.000 0.589 8 S N 4.350 120.109 115.700 0.097 0.000 2.461 8 S HA -0.077 4.395 4.470 0.003 0.000 0.228 8 S C 1.316 175.937 174.600 0.036 0.000 1.005 8 S CA 0.946 59.188 58.200 0.070 0.000 0.942 8 S CB -0.333 62.921 63.200 0.090 0.000 0.776 8 S HN 0.804 nan 8.310 nan 0.000 0.514 9 I N 1.541 122.130 120.570 0.030 0.000 2.277 9 I HA -0.039 4.133 4.170 0.003 0.000 0.243 9 I C 2.549 178.669 176.117 0.005 0.000 1.094 9 I CA 1.127 62.434 61.300 0.013 0.000 1.393 9 I CB -0.206 37.803 38.000 0.015 0.000 1.078 9 I HN 0.703 nan 8.210 nan 0.000 0.417 10 C N -1.605 117.699 119.300 0.007 0.000 3.757 10 C HA 0.682 5.143 4.460 0.003 0.000 0.358 10 C C 1.810 176.799 174.990 -0.001 0.000 1.484 10 C CA -0.064 58.951 59.018 -0.006 0.000 1.862 10 C CB 0.244 27.972 27.740 -0.019 0.000 2.654 10 C HN 0.690 nan 8.230 nan 0.000 0.699 11 G N 1.450 110.255 108.800 0.008 0.000 2.179 11 G HA2 -0.205 3.756 3.960 0.003 0.000 0.260 11 G HA3 -0.205 3.756 3.960 0.003 0.000 0.260 11 G C -0.229 174.673 174.900 0.004 0.000 0.977 11 G CA 0.646 45.749 45.100 0.005 0.000 0.641 11 G HN 0.713 nan 8.290 nan 0.000 0.533 12 D N -0.011 120.394 120.400 0.008 0.000 2.369 12 D HA 0.312 4.954 4.640 0.003 0.000 0.241 12 D C 1.034 177.346 176.300 0.021 0.000 1.271 12 D CA -0.515 53.491 54.000 0.010 0.000 0.942 12 D CB 0.309 41.114 40.800 0.008 0.000 1.129 12 D HN 0.384 nan 8.370 nan 0.000 0.476 13 R N 0.387 120.900 120.500 0.022 0.000 2.449 13 R HA 0.386 4.728 4.340 0.003 0.000 0.296 13 R C -0.635 175.700 176.300 0.059 0.000 1.047 13 R CA -0.516 55.603 56.100 0.032 0.000 1.018 13 R CB 0.223 30.538 30.300 0.025 0.000 0.962 13 R HN 0.382 nan 8.270 nan 0.000 0.428 14 A N 2.777 125.650 122.820 0.088 0.000 2.371 14 A HA 0.149 4.471 4.320 0.003 0.000 0.257 14 A C 0.837 178.509 177.584 0.146 0.000 1.089 14 A CA -0.045 52.078 52.037 0.143 0.000 0.794 14 A CB 0.701 19.831 19.000 0.216 0.000 1.029 14 A HN 0.935 nan 8.150 nan 0.000 0.488 15 S N 0.718 116.530 115.700 0.188 0.000 2.556 15 S HA 0.513 4.985 4.470 0.003 0.000 0.216 15 S C 0.825 175.549 174.600 0.206 0.000 0.970 15 S CA 0.495 58.807 58.200 0.188 0.000 0.912 15 S CB -0.542 62.763 63.200 0.175 0.000 0.790 15 S HN 2.459 nan 8.310 nan 0.000 0.504 16 G N 0.742 109.667 108.800 0.208 0.000 2.325 16 G HA2 0.119 4.081 3.960 0.003 0.000 0.285 16 G HA3 0.119 4.081 3.960 0.003 0.000 0.285 16 G C -1.730 173.119 174.900 -0.086 0.000 1.303 16 G CA -1.194 43.929 45.100 0.039 0.000 0.970 16 G HN 0.239 nan 8.290 nan 0.000 0.490 17 K N 0.568 120.710 120.400 -0.429 0.000 2.237 17 K HA 0.549 4.871 4.320 0.003 0.000 0.270 17 K C -0.633 175.491 176.600 -0.793 0.000 1.015 17 K CA -0.298 55.650 56.287 -0.566 0.000 0.949 17 K CB 0.507 32.617 32.500 -0.650 0.000 0.976 17 K HN 0.575 nan 8.250 nan 0.000 0.472 18 H N 1.828 120.731 119.070 -0.279 0.000 2.947 18 H HA 0.062 4.620 4.556 0.002 0.000 0.354 18 H C -0.644 174.479 175.328 -0.342 0.000 1.085 18 H CA -0.739 55.055 56.048 -0.423 0.000 1.253 18 H CB 0.980 30.464 29.762 -0.464 0.000 1.757 18 H HN 0.712 nan 8.280 nan 0.000 0.523 19 Y N 1.297 121.616 120.300 0.032 0.000 3.617 19 Y HA -0.319 4.233 4.550 0.002 0.000 0.215 19 Y C 1.541 177.382 175.900 -0.098 0.000 1.178 19 Y CA 1.042 59.134 58.100 -0.013 0.000 1.517 19 Y CB -1.701 36.761 38.460 0.004 0.000 1.457 19 Y HN 1.160 nan 8.280 nan 0.000 0.615 20 G N -1.883 106.892 108.800 -0.042 0.000 2.238 20 G HA2 -0.118 3.844 3.960 0.003 0.000 0.217 20 G HA3 -0.118 3.844 3.960 0.003 0.000 0.217 20 G C -0.124 174.683 174.900 -0.155 0.000 0.996 20 G CA 0.015 45.059 45.100 -0.093 0.000 0.632 20 G HN 1.375 nan 8.290 nan 0.000 0.503 21 V N -2.147 117.674 119.914 -0.155 0.000 2.876 21 V HA 0.834 4.956 4.120 0.003 0.000 0.312 21 V C 0.086 176.095 176.094 -0.142 0.000 1.085 21 V CA -2.125 60.089 62.300 -0.144 0.000 0.945 21 V CB 1.504 33.289 31.823 -0.064 0.000 1.017 21 V HN 0.435 nan 8.190 nan 0.000 0.428 22 Y N 3.497 123.785 120.300 -0.020 0.000 2.650 22 Y HA 0.510 5.062 4.550 0.003 0.000 0.331 22 Y C 1.170 177.102 175.900 0.053 0.000 1.165 22 Y CA 1.325 59.429 58.100 0.006 0.000 1.473 22 Y CB 0.370 38.847 38.460 0.029 0.000 1.224 22 Y HN 1.049 nan 8.280 nan 0.000 0.533 23 S N 1.443 117.303 115.700 0.266 0.000 2.565 23 S HA 0.629 5.101 4.470 0.003 0.000 0.269 23 S C -0.544 174.141 174.600 0.142 0.000 1.153 23 S CA -1.321 56.982 58.200 0.173 0.000 0.835 23 S CB 0.438 63.707 63.200 0.114 0.000 1.122 23 S HN 0.882 nan 8.310 nan 0.000 0.462 24 C N 0.579 119.914 119.300 0.058 0.000 2.403 24 C HA 0.661 5.123 4.460 0.003 0.000 0.361 24 C C 1.798 176.743 174.990 -0.075 0.000 1.274 24 C CA -0.447 58.582 59.018 0.017 0.000 2.433 24 C CB -0.044 27.710 27.740 0.024 0.000 2.323 24 C HN 0.931 nan 8.230 nan 0.000 0.614 25 E N 0.940 121.098 120.200 -0.069 0.000 2.150 25 E HA -0.007 4.345 4.350 0.003 0.000 0.193 25 E C 2.214 178.798 176.600 -0.027 0.000 0.985 25 E CA 1.710 58.050 56.400 -0.100 0.000 0.814 25 E CB -0.788 28.887 29.700 -0.041 0.000 0.752 25 E HN 1.011 nan 8.360 nan 0.000 0.466 26 G N 0.898 109.702 108.800 0.007 0.000 2.480 26 G HA2 -0.300 3.661 3.960 0.003 0.000 0.216 26 G HA3 -0.300 3.661 3.960 0.003 0.000 0.216 26 G C 1.923 176.888 174.900 0.109 0.000 1.200 26 G CA 1.215 46.343 45.100 0.046 0.000 0.782 26 G HN 0.343 nan 8.290 nan 0.000 0.554 27 C N 0.493 119.848 119.300 0.091 0.000 2.440 27 C HA 0.069 4.531 4.460 0.003 0.000 0.278 27 C C 2.757 177.910 174.990 0.271 0.000 1.295 27 C CA 1.044 60.172 59.018 0.183 0.000 1.738 27 C CB -0.622 27.185 27.740 0.111 0.000 1.987 27 C HN 0.637 nan 8.230 nan 0.000 0.492 28 K N 1.296 121.771 120.400 0.125 0.000 2.009 28 K HA -0.151 4.171 4.320 0.003 0.000 0.210 28 K C 2.129 178.914 176.600 0.308 0.000 1.049 28 K CA 2.192 58.577 56.287 0.163 0.000 0.929 28 K CB -0.733 31.596 32.500 -0.285 0.000 0.714 28 K HN 0.466 nan 8.250 nan 0.000 0.440 29 G N 0.676 109.590 108.800 0.190 0.000 2.446 29 G HA2 -0.291 3.671 3.960 0.003 0.000 0.217 29 G HA3 -0.291 3.671 3.960 0.003 0.000 0.217 29 G C 1.371 176.414 174.900 0.239 0.000 1.168 29 G CA 0.806 46.020 45.100 0.191 0.000 0.771 29 G HN 0.450 nan 8.290 nan 0.000 0.551 30 F N 0.584 120.621 119.950 0.145 0.000 2.102 30 F HA 0.044 4.572 4.527 0.003 0.000 0.298 30 F C 2.166 178.101 175.800 0.225 0.000 1.105 30 F CA 1.348 59.440 58.000 0.153 0.000 1.239 30 F CB -0.385 38.699 39.000 0.140 0.000 0.991 30 F HN 0.124 nan 8.300 nan 0.000 0.474 31 F N 1.516 121.549 119.950 0.139 0.000 2.134 31 F HA -0.156 4.372 4.527 0.002 0.000 0.299 31 F C 2.592 178.316 175.800 -0.127 0.000 1.097 31 F CA 2.208 60.221 58.000 0.022 0.000 1.264 31 F CB -0.709 38.391 39.000 0.166 0.000 1.001 31 F HN -0.045 nan 8.300 nan 0.000 0.479 32 K N 0.377 120.815 120.400 0.063 0.000 2.020 32 K HA -0.240 4.081 4.320 0.003 0.000 0.212 32 K C 2.312 178.806 176.600 -0.175 0.000 1.050 32 K CA 1.864 58.102 56.287 -0.081 0.000 0.929 32 K CB -0.253 32.335 32.500 0.147 0.000 0.714 32 K HN 0.256 nan 8.250 nan 0.000 0.443 33 R N -0.202 120.218 120.500 -0.133 0.000 2.081 33 R HA -0.079 4.262 4.340 0.003 0.000 0.235 33 R C 2.433 178.571 176.300 -0.271 0.000 1.131 33 R CA 1.888 57.895 56.100 -0.155 0.000 0.960 33 R CB -0.427 29.823 30.300 -0.083 0.000 0.856 33 R HN 0.301 nan 8.270 nan 0.000 0.436 34 T N 0.692 114.989 114.554 -0.427 0.000 2.674 34 T HA -0.109 4.243 4.350 0.003 0.000 0.265 34 T C 2.012 176.377 174.700 -0.558 0.000 1.039 34 T CA 1.484 63.246 62.100 -0.564 0.000 1.150 34 T CB -0.189 68.213 68.868 -0.778 0.000 0.864 34 T HN -0.007 nan 8.240 nan 0.000 0.427 35 V N 1.623 121.182 119.914 -0.591 0.000 2.307 35 V HA -0.139 3.982 4.120 0.003 0.000 0.245 35 V C 2.781 178.676 176.094 -0.331 0.000 1.045 35 V CA 1.437 63.433 62.300 -0.506 0.000 1.024 35 V CB -0.522 30.924 31.823 -0.627 0.000 0.651 35 V HN 0.309 nan 8.190 nan 0.000 0.449 36 R N 0.580 120.915 120.500 -0.275 0.000 2.096 36 R HA -0.132 4.210 4.340 0.003 0.000 0.240 36 R C 2.097 178.298 176.300 -0.165 0.000 1.139 36 R CA 1.277 57.269 56.100 -0.179 0.000 0.952 36 R CB -0.473 29.750 30.300 -0.130 0.000 0.854 36 R HN 0.427 nan 8.270 nan 0.000 0.436 37 K N 0.288 120.575 120.400 -0.188 0.000 2.426 37 K HA -0.022 4.299 4.320 0.003 0.000 0.193 37 K C -0.226 176.256 176.600 -0.196 0.000 1.028 37 K CA 0.057 56.246 56.287 -0.163 0.000 1.047 37 K CB -0.021 32.392 32.500 -0.145 0.000 0.821 37 K HN 0.144 nan 8.250 nan 0.000 0.513 38 D N 0.807 121.055 120.400 -0.253 0.000 2.718 38 D HA -0.152 4.490 4.640 0.003 0.000 0.242 38 D C -1.063 175.043 176.300 -0.323 0.000 1.123 38 D CA 0.246 54.083 54.000 -0.271 0.000 0.690 38 D CB -1.124 39.564 40.800 -0.186 0.000 1.059 38 D HN 0.114 nan 8.370 nan 0.000 0.429 39 L N 0.231 121.179 121.223 -0.458 0.000 2.375 39 L HA 0.536 4.878 4.340 0.003 0.000 0.271 39 L C 0.846 177.257 176.870 -0.766 0.000 1.107 39 L CA -0.310 54.193 54.840 -0.562 0.000 0.806 39 L CB 1.614 43.300 42.059 -0.621 0.000 1.146 39 L HN 0.026 nan 8.230 nan 0.000 0.447 40 T N 0.729 114.914 114.554 -0.615 0.000 2.824 40 T HA 0.563 4.914 4.350 0.003 0.000 0.282 40 T C -0.904 173.553 174.700 -0.404 0.000 0.993 40 T CA -0.481 61.324 62.100 -0.491 0.000 0.967 40 T CB 1.041 69.791 68.868 -0.198 0.000 0.960 40 T HN 0.130 nan 8.240 nan 0.000 0.441 41 Y N 0.745 121.097 120.300 0.087 0.000 2.568 41 Y HA 0.743 5.294 4.550 0.002 0.000 0.327 41 Y C 0.319 176.374 175.900 0.257 0.000 1.163 41 Y CA -1.566 56.638 58.100 0.174 0.000 1.219 41 Y CB 1.191 39.795 38.460 0.241 0.000 1.308 41 Y HN 0.757 nan 8.280 nan 0.000 0.503 42 A N 0.393 123.406 122.820 0.323 0.000 2.356 42 A HA 0.517 4.839 4.320 0.003 0.000 0.310 42 A C -1.060 176.548 177.584 0.040 0.000 1.075 42 A CA -0.749 51.337 52.037 0.082 0.000 0.746 42 A CB 0.541 19.559 19.000 0.030 0.000 1.221 42 A HN 0.928 nan 8.150 nan 0.000 0.443 43 C N 2.547 121.731 119.300 -0.193 0.000 2.585 43 C HA 0.438 4.900 4.460 0.003 0.000 0.406 43 C C 1.260 176.210 174.990 -0.067 0.000 1.312 43 C CA -0.328 58.639 59.018 -0.086 0.000 1.924 43 C CB -0.552 27.090 27.740 -0.163 0.000 2.578 43 C HN 0.893 nan 8.230 nan 0.000 0.580 44 R N 2.802 123.295 120.500 -0.012 0.000 2.449 44 R HA 0.207 4.548 4.340 0.003 0.000 0.262 44 R C 0.680 176.973 176.300 -0.012 0.000 1.006 44 R CA 0.085 56.178 56.100 -0.012 0.000 1.104 44 R CB 0.124 30.426 30.300 0.003 0.000 1.206 44 R HN 0.745 nan 8.270 nan 0.000 0.538 45 E N -0.605 119.586 120.200 -0.016 0.000 4.452 45 E HA 0.183 4.535 4.350 0.003 0.000 0.189 45 E C -0.075 176.514 176.600 -0.018 0.000 1.163 45 E CA -0.539 55.856 56.400 -0.009 0.000 0.841 45 E CB 0.113 29.817 29.700 0.006 0.000 2.367 45 E HN -0.048 nan 8.360 nan 0.000 0.483 46 N N 0.598 119.296 118.700 -0.003 0.000 2.291 46 N HA 0.137 4.879 4.740 0.003 0.000 0.244 46 N C -0.660 174.861 175.510 0.018 0.000 1.216 46 N CA 0.072 53.121 53.050 -0.001 0.000 0.879 46 N CB 0.687 39.179 38.487 0.008 0.000 1.167 46 N HN 0.305 nan 8.380 nan 0.000 0.515 47 R N 0.107 120.624 120.500 0.029 0.000 3.875 47 R HA -0.129 4.212 4.340 0.003 0.000 0.321 47 R C -0.712 175.681 176.300 0.156 0.000 1.196 47 R CA 0.667 56.845 56.100 0.130 0.000 0.868 47 R CB -1.832 28.537 30.300 0.116 0.000 1.333 47 R HN 0.278 nan 8.270 nan 0.000 0.522 48 N N -0.064 118.695 118.700 0.098 0.000 2.588 48 N HA 0.113 4.855 4.740 0.003 0.000 0.298 48 N C -0.342 175.203 175.510 0.059 0.000 1.718 48 N CA -0.235 52.861 53.050 0.077 0.000 0.888 48 N CB 0.715 39.233 38.487 0.052 0.000 1.389 48 N HN 0.083 nan 8.380 nan 0.000 0.491 49 C N 0.993 120.335 119.300 0.070 0.000 2.657 49 C HA 0.341 4.803 4.460 0.003 0.000 0.404 49 C C 1.467 176.474 174.990 0.029 0.000 1.291 49 C CA -0.640 58.405 59.018 0.045 0.000 2.218 49 C CB 0.069 27.837 27.740 0.048 0.000 2.687 49 C HN 0.367 nan 8.230 nan 0.000 0.634 50 I N 3.763 124.341 120.570 0.014 0.000 2.598 50 I HA 0.084 4.256 4.170 0.003 0.000 0.284 50 I C -0.023 176.089 176.117 -0.008 0.000 1.140 50 I CA 0.833 62.135 61.300 0.003 0.000 1.420 50 I CB 0.123 38.122 38.000 -0.001 0.000 1.387 50 I HN 0.371 nan 8.210 nan 0.000 0.553 51 I N 6.715 127.278 120.570 -0.012 0.000 2.420 51 I HA 0.326 4.498 4.170 0.003 0.000 0.282 51 I C -0.459 175.642 176.117 -0.027 0.000 1.019 51 I CA -0.323 60.958 61.300 -0.031 0.000 1.130 51 I CB 0.806 38.785 38.000 -0.034 0.000 1.262 51 I HN 0.583 nan 8.210 nan 0.000 0.454 52 D N 5.345 125.726 120.400 -0.032 0.000 2.895 52 D HA 0.244 4.886 4.640 0.003 0.000 0.320 52 D C 0.610 176.892 176.300 -0.029 0.000 1.249 52 D CA -0.669 53.316 54.000 -0.024 0.000 0.997 52 D CB 0.767 41.557 40.800 -0.016 0.000 1.430 52 D HN 0.322 nan 8.370 nan 0.000 0.558 53 K N -0.308 120.079 120.400 -0.021 0.000 2.283 53 K HA 0.001 4.323 4.320 0.003 0.000 0.202 53 K C 1.499 178.085 176.600 -0.024 0.000 1.048 53 K CA 0.750 57.025 56.287 -0.021 0.000 0.948 53 K CB 0.110 32.603 32.500 -0.012 0.000 0.742 53 K HN 0.194 nan 8.250 nan 0.000 0.458 54 R N 0.884 121.371 120.500 -0.023 0.000 2.064 54 R HA -0.030 4.312 4.340 0.003 0.000 0.221 54 R C 1.734 178.017 176.300 -0.028 0.000 1.136 54 R CA 1.541 57.628 56.100 -0.021 0.000 0.980 54 R CB 0.035 30.325 30.300 -0.016 0.000 0.876 54 R HN 0.480 nan 8.270 nan 0.000 0.437 55 Q N 1.017 120.798 119.800 -0.033 0.000 2.135 55 Q HA 0.144 4.486 4.340 0.003 0.000 0.231 55 Q C 0.969 176.934 176.000 -0.059 0.000 0.817 55 Q CA -0.302 55.478 55.803 -0.038 0.000 1.073 55 Q CB 0.548 29.270 28.738 -0.027 0.000 1.176 55 Q HN 0.199 nan 8.270 nan 0.000 0.478 56 R N 0.390 120.845 120.500 -0.076 0.000 2.159 56 R HA -0.076 4.266 4.340 0.003 0.000 0.237 56 R C 0.585 176.779 176.300 -0.176 0.000 1.131 56 R CA 1.419 57.445 56.100 -0.123 0.000 0.982 56 R CB -0.417 29.803 30.300 -0.134 0.000 0.868 56 R HN 0.211 nan 8.270 nan 0.000 0.453 57 N N 0.923 119.540 118.700 -0.138 0.000 2.461 57 N HA 0.012 4.754 4.740 0.003 0.000 0.188 57 N C 1.173 176.620 175.510 -0.105 0.000 1.134 57 N CA 0.325 53.288 53.050 -0.144 0.000 0.878 57 N CB 0.066 38.497 38.487 -0.093 0.000 0.972 57 N HN 0.394 nan 8.380 nan 0.000 0.456 58 R N -0.358 120.094 120.500 -0.080 0.000 2.153 58 R HA 0.088 4.429 4.340 0.003 0.000 0.218 58 R C 0.341 176.614 176.300 -0.044 0.000 1.072 58 R CA 0.531 56.602 56.100 -0.049 0.000 0.990 58 R CB 0.207 30.489 30.300 -0.031 0.000 0.889 58 R HN 0.030 nan 8.270 nan 0.000 0.452 59 C N 0.599 119.862 119.300 -0.062 0.000 2.547 59 C HA 0.238 4.700 4.460 0.003 0.000 0.327 59 C C 1.131 176.080 174.990 -0.069 0.000 1.076 59 C CA -0.815 58.189 59.018 -0.023 0.000 1.390 59 C CB 0.994 28.759 27.740 0.042 0.000 1.918 59 C HN 0.473 nan 8.230 nan 0.000 0.438 60 Q N 1.961 121.684 119.800 -0.128 0.000 2.119 60 Q HA -0.175 4.166 4.340 0.003 0.000 0.201 60 Q C 1.290 177.275 176.000 -0.024 0.000 0.972 60 Q CA 1.844 57.468 55.803 -0.298 0.000 0.847 60 Q CB 0.024 28.300 28.738 -0.770 0.000 0.903 60 Q HN 0.961 nan 8.270 nan 0.000 0.433 61 Y N 0.454 120.802 120.300 0.081 0.000 2.097 61 Y HA -0.333 4.218 4.550 0.003 0.000 0.282 61 Y C 2.247 178.309 175.900 0.270 0.000 1.152 61 Y CA 1.575 59.865 58.100 0.316 0.000 1.136 61 Y CB -0.377 38.224 38.460 0.235 0.000 0.975 61 Y HN 0.126 nan 8.280 nan 0.000 0.498 62 C N 0.303 119.772 119.300 0.283 0.000 2.440 62 C HA -0.082 4.379 4.460 0.003 0.000 0.278 62 C C 2.786 177.813 174.990 0.060 0.000 1.295 62 C CA 1.189 60.304 59.018 0.162 0.000 1.738 62 C CB -1.252 26.590 27.740 0.170 0.000 1.987 62 C HN 0.556 nan 8.230 nan 0.000 0.492 63 R N -0.426 120.096 120.500 0.037 0.000 2.073 63 R HA -0.170 4.172 4.340 0.003 0.000 0.234 63 R C 2.288 178.729 176.300 0.235 0.000 1.134 63 R CA 1.761 57.849 56.100 -0.020 0.000 0.952 63 R CB -0.566 29.492 30.300 -0.404 0.000 0.850 63 R HN 0.618 nan 8.270 nan 0.000 0.433 64 Y N 1.425 121.938 120.300 0.355 0.000 2.145 64 Y HA -0.208 4.344 4.550 0.003 0.000 0.286 64 Y C 2.247 178.247 175.900 0.166 0.000 1.145 64 Y CA 1.576 59.938 58.100 0.437 0.000 1.148 64 Y CB -0.134 38.589 38.460 0.439 0.000 0.981 64 Y HN 0.101 nan 8.280 nan 0.000 0.507 65 Q N 0.569 120.297 119.800 -0.120 0.000 2.124 65 Q HA -0.213 4.128 4.340 0.003 0.000 0.202 65 Q C 2.235 178.146 176.000 -0.148 0.000 0.977 65 Q CA 1.756 57.412 55.803 -0.246 0.000 0.850 65 Q CB -0.352 28.233 28.738 -0.254 0.000 0.901 65 Q HN 0.517 nan 8.270 nan 0.000 0.429 66 K N -0.095 120.268 120.400 -0.061 0.000 2.155 66 K HA -0.057 4.265 4.320 0.003 0.000 0.203 66 K C 2.170 178.738 176.600 -0.053 0.000 1.052 66 K CA 0.818 57.082 56.287 -0.039 0.000 0.948 66 K CB 0.054 32.548 32.500 -0.010 0.000 0.728 66 K HN 0.147 nan 8.250 nan 0.000 0.448 67 C N 0.785 120.064 119.300 -0.035 0.000 2.413 67 C HA -0.114 4.348 4.460 0.003 0.000 0.276 67 C C 2.379 177.251 174.990 -0.197 0.000 1.248 67 C CA 0.313 59.276 59.018 -0.092 0.000 1.742 67 C CB -0.763 26.987 27.740 0.016 0.000 2.017 67 C HN 0.449 nan 8.230 nan 0.000 0.481 68 L N 1.377 122.470 121.223 -0.218 0.000 2.017 68 L HA -0.107 4.235 4.340 0.003 0.000 0.208 68 L C 2.965 179.764 176.870 -0.118 0.000 1.073 68 L CA 2.648 57.375 54.840 -0.188 0.000 0.745 68 L CB -1.556 40.351 42.059 -0.252 0.000 0.894 68 L HN 0.537 nan 8.230 nan 0.000 0.432 69 T N -4.906 109.589 114.554 -0.097 0.000 2.915 69 T HA -0.179 4.173 4.350 0.003 0.000 0.269 69 T C 1.940 176.612 174.700 -0.046 0.000 1.071 69 T CA 1.221 63.287 62.100 -0.056 0.000 1.132 69 T CB -1.050 67.795 68.868 -0.037 0.000 0.878 69 T HN 0.310 nan 8.240 nan 0.000 0.479 70 C N 0.922 120.187 119.300 -0.058 0.000 2.500 70 C HA 0.554 5.016 4.460 0.003 0.000 0.273 70 C C 2.285 177.244 174.990 -0.052 0.000 1.428 70 C CA 0.119 59.111 59.018 -0.042 0.000 1.766 70 C CB -1.217 26.502 27.740 -0.035 0.000 1.817 70 C HN 0.943 nan 8.230 nan 0.000 0.543 71 G N -0.807 107.945 108.800 -0.079 0.000 2.198 71 G HA2 -0.144 3.818 3.960 0.003 0.000 0.156 71 G HA3 -0.144 3.818 3.960 0.003 0.000 0.156 71 G C 0.026 174.856 174.900 -0.116 0.000 1.012 71 G CA -0.493 44.561 45.100 -0.076 0.000 0.692 71 G HN 0.389 nan 8.290 nan 0.000 0.492 72 M N 1.447 120.914 119.600 -0.221 0.000 2.228 72 M HA 0.279 4.760 4.480 0.003 0.000 0.351 72 M C 0.162 176.337 176.300 -0.209 0.000 1.233 72 M CA 0.535 55.604 55.300 -0.385 0.000 1.129 72 M CB 0.635 32.610 32.600 -1.041 0.000 1.604 72 M HN -0.027 nan 8.290 nan 0.000 0.457 73 K N 4.086 124.469 120.400 -0.029 0.000 2.293 73 K HA 0.335 4.656 4.320 0.003 0.000 0.267 73 K C 0.360 177.146 176.600 0.309 0.000 1.010 73 K CA -0.479 55.892 56.287 0.139 0.000 0.875 73 K CB 1.564 34.119 32.500 0.091 0.000 1.106 73 K HN 0.666 nan 8.250 nan 0.000 0.450 74 R N 1.558 122.262 120.500 0.340 0.000 2.133 74 R HA -0.194 4.148 4.340 0.003 0.000 0.247 74 R C 1.629 177.957 176.300 0.047 0.000 1.151 74 R CA 1.782 57.965 56.100 0.139 0.000 0.971 74 R CB 0.096 30.422 30.300 0.043 0.000 0.866 74 R HN 0.648 nan 8.270 nan 0.000 0.447 75 E N 0.366 120.609 120.200 0.071 0.000 2.274 75 E HA -0.101 4.251 4.350 0.003 0.000 0.194 75 E C 1.520 178.162 176.600 0.069 0.000 0.996 75 E CA 1.153 57.581 56.400 0.046 0.000 0.840 75 E CB -0.084 29.640 29.700 0.041 0.000 0.772 75 E HN 0.342 nan 8.360 nan 0.000 0.491 76 A N 1.460 124.354 122.820 0.124 0.000 2.206 76 A HA 0.128 4.450 4.320 0.003 0.000 0.211 76 A C 1.181 178.904 177.584 0.232 0.000 1.158 76 A CA -0.023 52.139 52.037 0.207 0.000 0.761 76 A CB 0.001 19.197 19.000 0.326 0.000 0.801 76 A HN 0.076 nan 8.150 nan 0.000 0.473 77 V N 1.998 121.923 119.914 0.018 0.000 2.427 77 V HA 0.091 4.213 4.120 0.003 0.000 0.268 77 V C 0.280 176.378 176.094 0.006 0.000 1.046 77 V CA -0.261 61.993 62.300 -0.076 0.000 0.970 77 V CB 0.593 32.225 31.823 -0.318 0.000 1.001 77 V HN 0.590 nan 8.190 nan 0.000 0.476 78 Q N 2.693 122.533 119.800 0.068 0.000 2.396 78 Q HA 0.285 4.627 4.340 0.003 0.000 0.221 78 Q C 0.477 176.484 176.000 0.010 0.000 1.025 78 Q CA -0.476 55.353 55.803 0.043 0.000 0.946 78 Q CB 1.052 29.828 28.738 0.064 0.000 1.224 78 Q HN 0.846 nan 8.270 nan 0.000 0.539 79 E N 1.088 121.290 120.200 0.003 0.000 2.404 79 E HA -0.076 4.276 4.350 0.003 0.000 0.261 79 E C -0.620 175.981 176.600 0.001 0.000 1.074 79 E CA -0.186 56.209 56.400 -0.008 0.000 0.917 79 E CB 0.651 30.346 29.700 -0.008 0.000 0.965 79 E HN 0.464 nan 8.360 nan 0.000 0.433 80 E N 2.372 122.568 120.200 -0.007 0.000 2.442 80 E HA -0.016 4.336 4.350 0.003 0.000 0.262 80 E C -0.307 176.296 176.600 0.004 0.000 1.004 80 E CA 0.154 56.554 56.400 -0.000 0.000 0.928 80 E CB 0.714 30.409 29.700 -0.009 0.000 0.937 80 E HN 0.385 nan 8.360 nan 0.000 0.446 81 R N 0.000 120.506 120.500 0.011 0.000 2.786 81 R HA 0.000 4.342 4.340 0.003 0.000 0.208 81 R CA 0.000 56.107 56.100 0.012 0.000 0.921 81 R CB 0.000 30.311 30.300 0.018 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535