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 2fgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLKITDDCIN CDVCEPECPN GAISQGEEIY VIDPNLCTEC VGHYDEPQCQ DATA SEQUENCE QVCPVDCIPL DDANVESKDQ LMEKYRKITG K 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 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2 L N 1.319 122.560 121.223 0.030 0.000 2.448 2 L HA 0.715 5.056 4.340 0.001 0.000 0.258 2 L C 0.203 177.088 176.870 0.025 0.000 1.104 2 L CA -0.953 53.902 54.840 0.024 0.000 0.800 2 L CB 0.886 42.958 42.059 0.022 0.000 1.241 2 L HN 0.994 nan 8.230 nan 0.000 0.472 3 K N -0.226 120.188 120.400 0.022 0.000 2.512 3 K HA 0.640 4.961 4.320 0.001 0.000 0.263 3 K C -1.450 175.165 176.600 0.026 0.000 0.966 3 K CA -0.798 55.504 56.287 0.025 0.000 0.851 3 K CB 2.040 34.553 32.500 0.021 0.000 1.395 3 K HN 0.382 nan 8.250 nan 0.000 0.440 4 I N 2.541 123.131 120.570 0.034 0.000 2.336 4 I HA 0.179 4.350 4.170 0.001 0.000 0.292 4 I C 0.491 176.628 176.117 0.033 0.000 0.991 4 I CA -0.584 60.739 61.300 0.038 0.000 1.227 4 I CB 1.938 39.978 38.000 0.066 0.000 1.366 4 I HN 0.882 nan 8.210 nan 0.000 0.466 5 T N 0.163 114.732 114.554 0.024 0.000 2.810 5 T HA 0.170 4.521 4.350 0.001 0.000 0.277 5 T C 0.770 175.485 174.700 0.024 0.000 0.973 5 T CA -0.574 61.538 62.100 0.021 0.000 0.949 5 T CB 1.037 69.913 68.868 0.013 0.000 1.075 5 T HN 0.454 nan 8.240 nan 0.000 0.537 6 D N 0.081 120.493 120.400 0.020 0.000 2.351 6 D HA -0.032 4.609 4.640 0.001 0.000 0.216 6 D C 1.231 177.542 176.300 0.018 0.000 0.968 6 D CA 0.658 54.670 54.000 0.020 0.000 0.899 6 D CB -0.199 40.609 40.800 0.014 0.000 0.907 6 D HN 0.512 nan 8.370 nan 0.000 0.514 7 D N -0.347 120.061 120.400 0.014 0.000 2.363 7 D HA -0.067 4.574 4.640 0.001 0.000 0.220 7 D C 0.641 176.946 176.300 0.008 0.000 0.994 7 D CA 0.049 54.054 54.000 0.008 0.000 0.890 7 D CB -0.337 40.465 40.800 0.003 0.000 0.906 7 D HN 0.155 nan 8.370 nan 0.000 0.530 8 C N 2.004 121.314 119.300 0.018 0.000 2.538 8 C HA 0.006 4.467 4.460 0.001 0.000 0.408 8 C C 2.001 177.004 174.990 0.021 0.000 1.421 8 C CA -0.417 58.612 59.018 0.018 0.000 1.642 8 C CB -1.013 26.762 27.740 0.058 0.000 2.553 8 C HN 0.367 nan 8.230 nan 0.000 0.604 9 I N 2.797 123.364 120.570 -0.005 0.000 3.904 9 I HA 0.280 4.450 4.170 0.001 0.000 0.333 9 I C 0.738 176.860 176.117 0.009 0.000 1.361 9 I CA -0.015 61.286 61.300 0.001 0.000 1.116 9 I CB -0.663 37.328 38.000 -0.014 0.000 1.028 9 I HN 0.767 nan 8.210 nan 0.000 0.398 10 N N 1.568 120.284 118.700 0.026 0.000 2.740 10 N HA -0.213 4.528 4.740 0.001 0.000 0.248 10 N C 1.236 176.730 175.510 -0.027 0.000 1.062 10 N CA 1.140 54.251 53.050 0.101 0.000 0.704 10 N CB -1.548 37.063 38.487 0.206 0.000 0.968 10 N HN 0.876 nan 8.380 nan 0.000 0.547 11 C N -2.222 116.977 119.300 -0.169 0.000 2.514 11 C HA 0.164 4.625 4.460 0.001 0.000 0.271 11 C C 1.470 176.347 174.990 -0.187 0.000 1.399 11 C CA 0.870 59.806 59.018 -0.137 0.000 1.765 11 C CB -0.427 27.241 27.740 -0.120 0.000 1.893 11 C HN 0.614 nan 8.230 nan 0.000 0.531 12 D N -0.377 119.771 120.400 -0.419 0.000 2.792 12 D HA -0.205 4.436 4.640 0.001 0.000 0.192 12 D C 1.170 177.328 176.300 -0.237 0.000 1.007 12 D CA 1.488 55.271 54.000 -0.362 0.000 1.020 12 D CB -1.404 39.383 40.800 -0.021 0.000 1.089 12 D HN 0.629 nan 8.370 nan 0.000 0.438 13 V N -1.057 118.735 119.914 -0.203 0.000 2.626 13 V HA -0.206 3.915 4.120 0.001 0.000 0.252 13 V C 2.813 178.839 176.094 -0.114 0.000 1.067 13 V CA 1.714 63.941 62.300 -0.122 0.000 1.081 13 V CB -1.763 30.001 31.823 -0.098 0.000 0.686 13 V HN 0.671 nan 8.190 nan 0.000 0.468 14 C N -0.470 118.738 119.300 -0.153 0.000 2.432 14 C HA -0.037 4.423 4.460 0.001 0.000 0.280 14 C C 2.580 177.544 174.990 -0.043 0.000 1.353 14 C CA 0.856 59.815 59.018 -0.098 0.000 1.766 14 C CB -1.017 26.662 27.740 -0.103 0.000 1.924 14 C HN 0.644 nan 8.230 nan 0.000 0.509 15 E N 2.819 123.007 120.200 -0.020 0.000 2.058 15 E HA -0.146 4.205 4.350 0.001 0.000 0.194 15 E C -0.400 176.223 176.600 0.037 0.000 0.997 15 E CA 2.064 58.506 56.400 0.070 0.000 0.801 15 E CB -1.153 28.655 29.700 0.181 0.000 0.746 15 E HN 0.477 nan 8.360 nan 0.000 0.450 16 P HA -0.030 nan 4.420 nan 0.000 0.233 16 P C 0.770 178.071 177.300 0.002 0.000 1.167 16 P CA 0.726 63.833 63.100 0.012 0.000 0.770 16 P CB 0.041 31.745 31.700 0.006 0.000 0.837 17 E N -1.046 119.145 120.200 -0.015 0.000 2.285 17 E HA -0.049 4.302 4.350 0.001 0.000 0.194 17 E C 0.546 177.138 176.600 -0.014 0.000 0.997 17 E CA 0.186 56.565 56.400 -0.035 0.000 0.845 17 E CB -0.826 28.825 29.700 -0.081 0.000 0.782 17 E HN 0.175 nan 8.360 nan 0.000 0.491 18 C N 4.184 123.485 119.300 0.002 0.000 2.627 18 C HA 0.135 4.596 4.460 0.001 0.000 0.404 18 C C -0.697 174.295 174.990 0.003 0.000 1.340 18 C CA -1.566 57.462 59.018 0.016 0.000 1.758 18 C CB 0.184 27.940 27.740 0.027 0.000 2.501 18 C HN 0.177 nan 8.230 nan 0.000 0.588 19 P HA -0.070 nan 4.420 nan 0.000 0.226 19 P C 0.375 177.588 177.300 -0.145 0.000 1.153 19 P CA 1.492 64.471 63.100 -0.202 0.000 0.777 19 P CB 0.018 31.307 31.700 -0.685 0.000 0.794 20 N N -1.031 117.651 118.700 -0.029 0.000 2.205 20 N HA 0.241 4.982 4.740 0.001 0.000 0.201 20 N C 0.863 176.391 175.510 0.029 0.000 1.128 20 N CA 0.423 53.493 53.050 0.033 0.000 0.867 20 N CB 0.180 38.723 38.487 0.094 0.000 0.996 20 N HN 0.032 nan 8.380 nan 0.000 0.503 21 G N 0.925 109.738 108.800 0.021 0.000 2.198 21 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 21 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 21 G C 0.857 175.776 174.900 0.033 0.000 1.025 21 G CA 0.361 45.476 45.100 0.025 0.000 0.769 21 G HN 0.447 nan 8.290 nan 0.000 0.507 22 A N -1.020 121.824 122.820 0.040 0.000 2.119 22 A HA 0.571 4.892 4.320 0.001 0.000 0.216 22 A C 1.167 178.779 177.584 0.046 0.000 1.152 22 A CA 0.809 52.871 52.037 0.043 0.000 0.708 22 A CB 0.121 19.150 19.000 0.050 0.000 0.805 22 A HN 0.710 nan 8.150 nan 0.000 0.460 23 I N 0.973 121.578 120.570 0.058 0.000 2.392 23 I HA 0.377 4.548 4.170 0.001 0.000 0.295 23 I C 0.200 176.369 176.117 0.086 0.000 0.985 23 I CA -0.280 61.074 61.300 0.089 0.000 1.221 23 I CB 1.894 39.966 38.000 0.120 0.000 1.366 23 I HN 0.271 nan 8.210 nan 0.000 0.467 24 S N 4.406 120.139 115.700 0.055 0.000 2.607 24 S HA 0.386 4.857 4.470 0.001 0.000 0.273 24 S C -0.957 173.470 174.600 -0.288 0.000 1.148 24 S CA -0.951 57.221 58.200 -0.047 0.000 0.833 24 S CB 1.803 64.969 63.200 -0.057 0.000 1.130 24 S HN 0.636 nan 8.310 nan 0.000 0.470 25 Q N 0.515 119.980 119.800 -0.558 0.000 2.296 25 Q HA 0.524 4.865 4.340 0.001 0.000 0.262 25 Q C 0.402 176.143 176.000 -0.432 0.000 0.981 25 Q CA -0.212 55.003 55.803 -0.979 0.000 0.905 25 Q CB 0.405 28.597 28.738 -0.911 0.000 1.186 25 Q HN 0.913 nan 8.270 nan 0.000 0.399 26 G N 2.294 110.900 108.800 -0.322 0.000 2.583 26 G HA2 0.063 4.024 3.960 0.001 0.000 0.280 26 G HA3 0.063 4.024 3.960 0.001 0.000 0.280 26 G C 0.199 175.031 174.900 -0.115 0.000 1.376 26 G CA -0.343 44.665 45.100 -0.152 0.000 1.043 26 G HN 0.751 nan 8.290 nan 0.000 0.538 27 E N -0.215 119.946 120.200 -0.064 0.000 2.110 27 E HA -0.083 4.268 4.350 0.001 0.000 0.193 27 E C 1.859 178.442 176.600 -0.027 0.000 0.988 27 E CA 1.160 57.534 56.400 -0.042 0.000 0.804 27 E CB 0.285 29.969 29.700 -0.027 0.000 0.745 27 E HN 0.528 nan 8.360 nan 0.000 0.458 28 E N -0.505 119.686 120.200 -0.015 0.000 2.414 28 E HA 0.210 4.560 4.350 0.001 0.000 0.208 28 E C 1.387 178.006 176.600 0.032 0.000 0.820 28 E CA 0.132 56.536 56.400 0.007 0.000 1.143 28 E CB 1.078 30.783 29.700 0.010 0.000 1.150 28 E HN 0.261 nan 8.360 nan 0.000 0.540 29 I N -3.346 117.245 120.570 0.035 0.000 3.279 29 I HA 0.457 4.628 4.170 0.001 0.000 0.315 29 I C -0.803 175.372 176.117 0.097 0.000 1.225 29 I CA -1.392 59.969 61.300 0.103 0.000 0.947 29 I CB 1.324 39.376 38.000 0.086 0.000 1.293 29 I HN -0.328 nan 8.210 nan 0.000 0.468 30 Y N 1.479 121.779 120.300 -0.002 0.000 2.314 30 Y HA 0.577 5.128 4.550 0.001 0.000 0.334 30 Y C 0.218 176.118 175.900 -0.000 0.000 1.266 30 Y CA -0.030 58.069 58.100 -0.001 0.000 1.391 30 Y CB 1.233 39.691 38.460 -0.003 0.000 1.306 30 Y HN 0.259 nan 8.280 nan 0.000 0.558 31 V N 4.048 124.016 119.914 0.091 0.000 2.760 31 V HA 0.372 4.493 4.120 0.001 0.000 0.309 31 V C -0.502 175.625 176.094 0.056 0.000 1.077 31 V CA -1.130 61.200 62.300 0.049 0.000 0.910 31 V CB 2.075 33.900 31.823 0.003 0.000 1.008 31 V HN 0.504 nan 8.190 nan 0.000 0.424 32 I N 2.973 123.573 120.570 0.049 0.000 2.353 32 I HA 0.319 4.490 4.170 0.001 0.000 0.293 32 I C -0.246 175.889 176.117 0.031 0.000 0.992 32 I CA -0.273 61.053 61.300 0.044 0.000 1.268 32 I CB 1.430 39.456 38.000 0.043 0.000 1.387 32 I HN 0.590 nan 8.210 nan 0.000 0.478 33 D N 9.463 129.881 120.400 0.029 0.000 2.352 33 D HA 0.143 4.784 4.640 0.001 0.000 0.245 33 D C -1.532 174.785 176.300 0.029 0.000 1.224 33 D CA -2.208 51.806 54.000 0.024 0.000 0.879 33 D CB 1.443 42.256 40.800 0.021 0.000 1.057 33 D HN 0.223 nan 8.370 nan 0.000 0.491 34 P HA -0.114 nan 4.420 nan 0.000 0.222 34 P C 0.722 178.041 177.300 0.031 0.000 1.147 34 P CA 0.636 63.754 63.100 0.029 0.000 0.790 34 P CB 0.409 32.123 31.700 0.024 0.000 0.780 35 N N -0.472 118.245 118.700 0.027 0.000 2.512 35 N HA -0.002 4.739 4.740 0.001 0.000 0.183 35 N C 1.504 177.035 175.510 0.036 0.000 1.073 35 N CA 0.757 53.824 53.050 0.028 0.000 0.911 35 N CB -0.113 38.386 38.487 0.020 0.000 0.964 35 N HN 0.315 nan 8.380 nan 0.000 0.447 36 L N -0.732 120.516 121.223 0.041 0.000 2.731 36 L HA 0.239 4.579 4.340 0.001 0.000 0.240 36 L C 0.413 177.325 176.870 0.071 0.000 1.120 36 L CA -0.198 54.674 54.840 0.052 0.000 0.913 36 L CB 0.863 42.949 42.059 0.044 0.000 1.213 36 L HN 0.000 nan 8.230 nan 0.000 0.515 37 C N 1.463 120.801 119.300 0.064 0.000 2.281 37 C HA 0.290 4.751 4.460 0.001 0.000 0.336 37 C C 1.861 176.901 174.990 0.083 0.000 1.217 37 C CA -0.122 58.940 59.018 0.073 0.000 1.730 37 C CB -0.133 27.640 27.740 0.056 0.000 2.338 37 C HN 0.504 nan 8.230 nan 0.000 0.521 38 T N 0.796 115.418 114.554 0.113 0.000 3.122 38 T HA 0.217 4.568 4.350 0.001 0.000 0.250 38 T C 0.536 175.292 174.700 0.094 0.000 1.067 38 T CA 0.177 62.349 62.100 0.119 0.000 0.966 38 T CB -0.462 68.518 68.868 0.186 0.000 1.002 38 T HN 0.898 nan 8.240 nan 0.000 0.542 39 E N -0.706 119.544 120.200 0.082 0.000 2.539 39 E HA -0.257 4.094 4.350 0.001 0.000 0.253 39 E C 0.425 177.079 176.600 0.090 0.000 1.145 39 E CA 0.182 56.623 56.400 0.068 0.000 0.738 39 E CB -2.530 27.198 29.700 0.046 0.000 1.308 39 E HN 0.693 nan 8.360 nan 0.000 0.409 40 C N -1.789 117.595 119.300 0.139 0.000 4.378 40 C HA -0.206 4.254 4.460 0.001 0.000 0.279 40 C C 1.332 176.405 174.990 0.139 0.000 1.481 40 C CA 0.612 59.760 59.018 0.217 0.000 1.849 40 C CB -2.561 25.342 27.740 0.272 0.000 1.542 40 C HN 0.725 nan 8.230 nan 0.000 0.743 41 V N 0.231 120.178 119.914 0.054 0.000 2.637 41 V HA 0.570 4.691 4.120 0.001 0.000 0.296 41 V C 1.252 177.165 176.094 -0.301 0.000 1.046 41 V CA 1.599 63.855 62.300 -0.072 0.000 1.066 41 V CB 1.287 33.076 31.823 -0.058 0.000 0.968 41 V HN 1.991 nan 8.190 nan 0.000 0.483 42 G N 3.940 112.413 108.800 -0.544 0.000 2.234 42 G HA2 -0.271 3.689 3.960 0.001 0.000 0.235 42 G HA3 -0.271 3.689 3.960 0.001 0.000 0.235 42 G C 0.481 174.795 174.900 -0.978 0.000 0.997 42 G CA 0.892 45.248 45.100 -1.239 0.000 0.623 42 G HN 1.055 nan 8.290 nan 0.000 0.514 43 H N -1.834 117.009 119.070 -0.378 0.000 2.426 43 H HA 0.493 5.050 4.556 0.003 0.000 0.286 43 H C 0.337 175.337 175.328 -0.546 0.000 0.990 43 H CA 0.715 56.537 56.048 -0.377 0.000 1.237 43 H CB 0.615 30.208 29.762 -0.282 0.000 1.466 43 H HN 0.417 nan 8.280 nan 0.000 0.525 44 Y N -0.165 120.176 120.300 0.069 0.000 2.553 44 Y HA 0.171 4.722 4.550 0.002 0.000 0.347 44 Y C 0.211 176.107 175.900 -0.007 0.000 1.019 44 Y CA -1.096 57.021 58.100 0.028 0.000 1.032 44 Y CB 1.579 40.060 38.460 0.034 0.000 1.284 44 Y HN -0.040 nan 8.280 nan 0.000 0.466 45 D N 0.823 121.319 120.400 0.161 0.000 2.264 45 D HA -0.042 4.599 4.640 0.001 0.000 0.208 45 D C -0.371 175.971 176.300 0.070 0.000 0.966 45 D CA 1.368 55.415 54.000 0.077 0.000 0.864 45 D CB 0.354 41.188 40.800 0.056 0.000 0.933 45 D HN 0.641 nan 8.370 nan 0.000 0.499 46 E N -0.543 119.711 120.200 0.090 0.000 2.340 46 E HA 0.365 4.716 4.350 0.001 0.000 0.273 46 E C -2.653 173.964 176.600 0.028 0.000 0.891 46 E CA -2.189 54.236 56.400 0.041 0.000 0.757 46 E CB 2.345 32.049 29.700 0.006 0.000 1.231 46 E HN -0.217 nan 8.360 nan 0.000 0.439 47 P HA -0.095 nan 4.420 nan 0.000 0.261 47 P C -0.054 177.189 177.300 -0.094 0.000 1.183 47 P CA 0.454 63.549 63.100 -0.009 0.000 0.761 47 P CB 0.628 32.328 31.700 -0.001 0.000 0.785 48 Q N 3.684 123.380 119.800 -0.174 0.000 2.137 48 Q HA -0.126 4.215 4.340 0.001 0.000 0.198 48 Q C 1.680 177.572 176.000 -0.179 0.000 0.960 48 Q CA 1.654 57.266 55.803 -0.318 0.000 0.847 48 Q CB -0.912 27.467 28.738 -0.597 0.000 0.915 48 Q HN 0.645 nan 8.270 nan 0.000 0.448 49 C N -0.196 119.039 119.300 -0.108 0.000 2.413 49 C HA -0.123 4.338 4.460 0.001 0.000 0.276 49 C C 2.377 177.324 174.990 -0.072 0.000 1.248 49 C CA 1.005 59.977 59.018 -0.076 0.000 1.742 49 C CB -1.276 26.440 27.740 -0.039 0.000 2.017 49 C HN 0.515 nan 8.230 nan 0.000 0.481 50 Q N 0.233 119.997 119.800 -0.060 0.000 2.170 50 Q HA -0.176 4.165 4.340 0.001 0.000 0.203 50 Q C 2.521 178.485 176.000 -0.059 0.000 0.976 50 Q CA 1.528 57.301 55.803 -0.050 0.000 0.858 50 Q CB -0.257 28.459 28.738 -0.036 0.000 0.907 50 Q HN 0.706 nan 8.270 nan 0.000 0.433 51 Q N -0.311 119.441 119.800 -0.079 0.000 2.291 51 Q HA -0.091 4.250 4.340 0.001 0.000 0.205 51 Q C 2.028 177.983 176.000 -0.074 0.000 0.970 51 Q CA 1.330 57.085 55.803 -0.079 0.000 0.876 51 Q CB 0.200 28.875 28.738 -0.106 0.000 0.935 51 Q HN 0.449 nan 8.270 nan 0.000 0.455 52 V N -3.677 116.189 119.914 -0.080 0.000 3.661 52 V HA 0.218 4.339 4.120 0.001 0.000 0.271 52 V C 1.044 177.095 176.094 -0.071 0.000 1.315 52 V CA -0.566 61.690 62.300 -0.074 0.000 1.072 52 V CB -0.165 31.609 31.823 -0.082 0.000 0.830 52 V HN 0.158 nan 8.190 nan 0.000 0.443 53 C N 4.868 124.127 119.300 -0.070 0.000 2.648 53 C HA 0.377 4.838 4.460 0.001 0.000 0.415 53 C C 0.355 175.311 174.990 -0.057 0.000 1.366 53 C CA -0.329 58.647 59.018 -0.070 0.000 1.756 53 C CB 0.748 28.451 27.740 -0.062 0.000 2.549 53 C HN 0.555 nan 8.230 nan 0.000 0.597 54 P HA -0.039 nan 4.420 nan 0.000 0.231 54 P C 0.709 177.987 177.300 -0.036 0.000 1.168 54 P CA 1.510 64.583 63.100 -0.045 0.000 0.779 54 P CB -0.102 31.570 31.700 -0.046 0.000 0.844 55 V N -4.762 115.130 119.914 -0.036 0.000 3.276 55 V HA 0.313 4.434 4.120 0.001 0.000 0.319 55 V C -0.322 175.758 176.094 -0.023 0.000 1.427 55 V CA -0.356 61.928 62.300 -0.026 0.000 1.102 55 V CB -1.019 30.790 31.823 -0.023 0.000 1.020 55 V HN -0.120 nan 8.190 nan 0.000 0.456 56 D N 1.301 121.685 120.400 -0.026 0.000 2.697 56 D HA -0.211 4.430 4.640 0.001 0.000 0.235 56 D C 0.792 177.083 176.300 -0.016 0.000 1.167 56 D CA 1.322 55.309 54.000 -0.021 0.000 0.656 56 D CB -1.450 39.339 40.800 -0.018 0.000 1.025 56 D HN 0.959 nan 8.370 nan 0.000 0.419 57 C N -1.028 118.263 119.300 -0.016 0.000 2.563 57 C HA 0.530 4.991 4.460 0.001 0.000 0.307 57 C C 1.035 176.023 174.990 -0.003 0.000 1.371 57 C CA -0.861 58.153 59.018 -0.007 0.000 1.772 57 C CB -1.212 26.525 27.740 -0.005 0.000 2.283 57 C HN 0.369 nan 8.230 nan 0.000 0.570 58 I N 2.683 123.249 120.570 -0.006 0.000 2.778 58 I HA 0.313 4.484 4.170 0.001 0.000 0.285 58 I C -2.300 173.818 176.117 0.001 0.000 1.236 58 I CA -1.479 59.821 61.300 -0.000 0.000 1.089 58 I CB 0.558 38.554 38.000 -0.006 0.000 1.601 58 I HN 0.119 nan 8.210 nan 0.000 0.573 59 P HA 0.253 nan 4.420 nan 0.000 0.278 59 P C 0.030 177.336 177.300 0.009 0.000 1.266 59 P CA -0.532 62.571 63.100 0.005 0.000 0.807 59 P CB 1.215 32.918 31.700 0.005 0.000 1.094 60 L N 0.763 121.992 121.223 0.009 0.000 2.593 60 L HA -0.051 4.290 4.340 0.001 0.000 0.287 60 L C 1.099 177.977 176.870 0.012 0.000 1.243 60 L CA 0.667 55.514 54.840 0.012 0.000 0.890 60 L CB -0.459 41.606 42.059 0.010 0.000 1.134 60 L HN 0.393 nan 8.230 nan 0.000 0.502 61 D N 2.192 122.601 120.400 0.015 0.000 2.347 61 D HA 0.036 4.677 4.640 0.001 0.000 0.235 61 D C 0.533 176.841 176.300 0.013 0.000 1.149 61 D CA -0.341 53.668 54.000 0.014 0.000 0.850 61 D CB 1.033 41.843 40.800 0.017 0.000 1.061 61 D HN 0.382 nan 8.370 nan 0.000 0.487 62 D N 2.795 123.202 120.400 0.011 0.000 2.309 62 D HA -0.098 4.543 4.640 0.001 0.000 0.212 62 D C 1.378 177.683 176.300 0.010 0.000 0.968 62 D CA 0.665 54.671 54.000 0.009 0.000 0.882 62 D CB 0.172 40.977 40.800 0.008 0.000 0.918 62 D HN 0.515 nan 8.370 nan 0.000 0.503 63 A N -0.251 122.575 122.820 0.010 0.000 2.275 63 A HA 0.114 4.435 4.320 0.001 0.000 0.212 63 A C 0.511 178.102 177.584 0.012 0.000 1.201 63 A CA 0.001 52.044 52.037 0.010 0.000 0.843 63 A CB -0.033 18.973 19.000 0.010 0.000 0.873 63 A HN 0.087 nan 8.150 nan 0.000 0.492 64 N N -0.442 118.266 118.700 0.013 0.000 2.687 64 N HA 0.318 5.059 4.740 0.001 0.000 0.275 64 N C -1.347 174.172 175.510 0.016 0.000 1.789 64 N CA -0.202 52.857 53.050 0.015 0.000 0.806 64 N CB 1.808 40.306 38.487 0.018 0.000 1.256 64 N HN -0.004 nan 8.380 nan 0.000 0.500 65 V N 1.111 121.034 119.914 0.014 0.000 2.455 65 V HA 0.232 4.353 4.120 0.001 0.000 0.273 65 V C 0.261 176.363 176.094 0.015 0.000 1.045 65 V CA 0.148 62.456 62.300 0.013 0.000 0.976 65 V CB 0.784 32.613 31.823 0.011 0.000 0.993 65 V HN 0.386 nan 8.190 nan 0.000 0.475 66 E N 2.463 122.672 120.200 0.016 0.000 2.317 66 E HA 0.501 4.852 4.350 0.001 0.000 0.270 66 E C -0.659 175.950 176.600 0.016 0.000 0.885 66 E CA -0.635 55.775 56.400 0.018 0.000 0.760 66 E CB 2.301 32.015 29.700 0.024 0.000 1.227 66 E HN 0.748 nan 8.360 nan 0.000 0.434 67 S N 0.991 116.700 115.700 0.015 0.000 2.632 67 S HA 0.164 4.635 4.470 0.001 0.000 0.267 67 S C 1.031 175.639 174.600 0.013 0.000 1.276 67 S CA -0.617 57.590 58.200 0.012 0.000 0.998 67 S CB 1.807 65.013 63.200 0.010 0.000 0.953 67 S HN 0.695 nan 8.310 nan 0.000 0.547 68 K N 0.440 120.844 120.400 0.008 0.000 2.063 68 K HA -0.193 4.128 4.320 0.001 0.000 0.208 68 K C 1.049 177.653 176.600 0.006 0.000 1.048 68 K CA 1.982 58.271 56.287 0.004 0.000 0.928 68 K CB -0.413 32.085 32.500 -0.004 0.000 0.713 68 K HN 0.663 nan 8.250 nan 0.000 0.442 69 D N 0.650 121.054 120.400 0.008 0.000 2.117 69 D HA -0.160 4.481 4.640 0.001 0.000 0.197 69 D C 2.027 178.339 176.300 0.020 0.000 0.987 69 D CA 1.230 55.237 54.000 0.012 0.000 0.829 69 D CB -0.121 40.685 40.800 0.010 0.000 0.961 69 D HN 0.378 nan 8.370 nan 0.000 0.460 70 Q N -0.133 119.679 119.800 0.021 0.000 2.084 70 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 70 Q C 2.467 178.490 176.000 0.038 0.000 0.978 70 Q CA 0.724 56.543 55.803 0.027 0.000 0.844 70 Q CB -0.045 28.707 28.738 0.023 0.000 0.898 70 Q HN 0.302 nan 8.270 nan 0.000 0.426 71 L N -0.506 120.740 121.223 0.038 0.000 2.093 71 L HA -0.158 4.183 4.340 0.001 0.000 0.208 71 L C 2.415 179.332 176.870 0.078 0.000 1.085 71 L CA 0.656 55.529 54.840 0.054 0.000 0.755 71 L CB -0.243 41.841 42.059 0.042 0.000 0.904 71 L HN 0.315 nan 8.230 nan 0.000 0.435 72 M N 0.102 119.734 119.600 0.054 0.000 2.175 72 M HA -0.202 4.278 4.480 0.001 0.000 0.264 72 M C 2.144 178.522 176.300 0.129 0.000 1.063 72 M CA 1.677 57.022 55.300 0.075 0.000 1.119 72 M CB -0.338 32.271 32.600 0.016 0.000 1.377 72 M HN 0.211 nan 8.290 nan 0.000 0.415 73 E N -0.303 119.944 120.200 0.079 0.000 2.110 73 E HA -0.272 4.079 4.350 0.001 0.000 0.193 73 E C 2.052 178.691 176.600 0.065 0.000 0.988 73 E CA 1.378 57.816 56.400 0.063 0.000 0.804 73 E CB -0.176 29.547 29.700 0.038 0.000 0.745 73 E HN 0.579 nan 8.360 nan 0.000 0.458 74 K N -0.313 120.133 120.400 0.078 0.000 2.057 74 K HA -0.217 4.104 4.320 0.001 0.000 0.206 74 K C 2.199 178.853 176.600 0.091 0.000 1.050 74 K CA 1.395 57.725 56.287 0.072 0.000 0.935 74 K CB -0.356 32.190 32.500 0.076 0.000 0.715 74 K HN 0.213 nan 8.250 nan 0.000 0.439 75 Y N 1.564 121.869 120.300 0.008 0.000 2.114 75 Y HA -0.262 4.288 4.550 -0.001 0.000 0.282 75 Y C 2.050 177.939 175.900 -0.019 0.000 1.165 75 Y CA 1.861 59.958 58.100 -0.005 0.000 1.148 75 Y CB -0.123 38.309 38.460 -0.046 0.000 0.972 75 Y HN 0.002 nan 8.280 nan 0.000 0.504 76 R N 0.212 120.669 120.500 -0.071 0.000 2.096 76 R HA -0.144 4.197 4.340 0.001 0.000 0.235 76 R C 2.269 178.473 176.300 -0.160 0.000 1.127 76 R CA 1.905 57.901 56.100 -0.174 0.000 0.968 76 R CB -0.208 30.086 30.300 -0.011 0.000 0.861 76 R HN 0.357 nan 8.270 nan 0.000 0.440 77 K N 0.252 120.604 120.400 -0.080 0.000 2.103 77 K HA -0.046 4.275 4.320 0.001 0.000 0.204 77 K C 2.017 178.571 176.600 -0.077 0.000 1.052 77 K CA 1.064 57.316 56.287 -0.059 0.000 0.945 77 K CB -0.015 32.472 32.500 -0.022 0.000 0.722 77 K HN 0.129 nan 8.250 nan 0.000 0.443 78 I N 0.915 121.434 120.570 -0.086 0.000 2.252 78 I HA -0.232 3.939 4.170 0.001 0.000 0.245 78 I C 2.384 178.436 176.117 -0.109 0.000 1.102 78 I CA 1.498 62.758 61.300 -0.066 0.000 1.385 78 I CB -0.276 37.714 38.000 -0.016 0.000 1.064 78 I HN 0.306 nan 8.210 nan 0.000 0.414 79 T N -2.907 111.507 114.554 -0.235 0.000 3.037 79 T HA 0.255 4.606 4.350 0.001 0.000 0.251 79 T C 1.673 176.256 174.700 -0.195 0.000 1.079 79 T CA 0.505 62.454 62.100 -0.252 0.000 1.067 79 T CB 0.549 69.113 68.868 -0.507 0.000 0.948 79 T HN 0.479 nan 8.240 nan 0.000 0.496 80 G N 1.482 110.175 108.800 -0.179 0.000 2.189 80 G HA2 -0.328 3.633 3.960 0.001 0.000 0.267 80 G HA3 -0.328 3.633 3.960 0.001 0.000 0.267 80 G C 0.300 175.126 174.900 -0.122 0.000 0.975 80 G CA 0.924 45.953 45.100 -0.118 0.000 0.644 80 G HN 0.974 nan 8.290 nan 0.000 0.537 81 K N 0.000 120.282 120.400 -0.196 0.000 0.000 81 K HA 0.000 4.321 4.320 0.001 0.000 0.000 81 K CA 0.000 56.211 56.287 -0.127 0.000 0.000 81 K CB 0.000 32.467 32.500 -0.055 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000