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 2ojl_1_A DATA FIRST_RESID 7 DATA SEQUENCE HPPRIAIQYC TQCQWLLRAA WXAQELLSTF GADLGEVALV PGTGGVFRIH DATA SEQUENCE YNGAPLWDRE VDGGFPEAKV LKQRVRDHL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.315 175.328 -0.022 0.000 0.993 7 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 7 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 8 P HA 0.145 nan 4.420 nan 0.000 0.268 8 P C -2.634 174.643 177.300 -0.039 0.000 1.205 8 P CA -1.020 62.095 63.100 0.024 0.000 0.771 8 P CB 0.485 32.196 31.700 0.018 0.000 0.858 9 P HA 0.164 nan 4.420 nan 0.000 0.271 9 P C -0.340 176.765 177.300 -0.325 0.000 1.216 9 P CA -0.201 62.691 63.100 -0.347 0.000 0.776 9 P CB 1.024 32.287 31.700 -0.728 0.000 0.881 10 R N 3.598 123.903 120.500 -0.324 0.000 2.229 10 R HA 0.484 4.823 4.340 -0.001 0.000 0.332 10 R C -0.596 175.554 176.300 -0.250 0.000 0.989 10 R CA -0.627 55.341 56.100 -0.219 0.000 0.842 10 R CB 0.173 30.388 30.300 -0.142 0.000 1.119 10 R HN 0.459 nan 8.270 nan 0.000 0.456 11 I N 3.778 124.235 120.570 -0.189 0.000 2.359 11 I HA 0.393 4.562 4.170 -0.001 0.000 0.294 11 I C -0.167 175.916 176.117 -0.057 0.000 0.987 11 I CA -0.710 60.515 61.300 -0.125 0.000 1.225 11 I CB 1.913 39.855 38.000 -0.096 0.000 1.366 11 I HN 0.702 nan 8.210 nan 0.000 0.466 12 A N 7.899 130.707 122.820 -0.021 0.000 2.331 12 A HA 0.801 5.120 4.320 -0.001 0.000 0.320 12 A C -0.691 176.856 177.584 -0.060 0.000 1.138 12 A CA -0.457 51.567 52.037 -0.023 0.000 0.790 12 A CB 0.761 19.765 19.000 0.007 0.000 1.206 12 A HN 0.682 nan 8.150 nan 0.000 0.470 13 I N 2.241 122.774 120.570 -0.062 0.000 2.390 13 I HA 0.275 4.444 4.170 -0.001 0.000 0.283 13 I C 0.026 176.088 176.117 -0.092 0.000 1.016 13 I CA -0.132 61.093 61.300 -0.125 0.000 1.151 13 I CB 1.651 39.585 38.000 -0.109 0.000 1.293 13 I HN 0.768 nan 8.210 nan 0.000 0.458 14 Q N 6.978 126.668 119.800 -0.184 0.000 2.290 14 Q HA 0.416 4.756 4.340 -0.001 0.000 0.259 14 Q C -1.685 174.227 176.000 -0.147 0.000 0.941 14 Q CA -0.686 55.034 55.803 -0.138 0.000 0.912 14 Q CB 1.338 29.988 28.738 -0.146 0.000 1.244 14 Q HN 0.596 nan 8.270 nan 0.000 0.441 15 Y N 0.264 120.511 120.300 -0.088 0.000 2.512 15 Y HA 0.482 5.031 4.550 -0.001 0.000 0.348 15 Y C -0.792 175.219 175.900 0.184 0.000 0.990 15 Y CA -1.903 56.272 58.100 0.126 0.000 1.033 15 Y CB 0.425 39.014 38.460 0.214 0.000 1.259 15 Y HN 0.636 nan 8.280 nan 0.000 0.461 16 C N 4.266 123.740 119.300 0.289 0.000 2.657 16 C HA 0.175 4.634 4.460 -0.001 0.000 0.404 16 C C 1.468 176.413 174.990 -0.074 0.000 1.369 16 C CA 0.891 59.857 59.018 -0.086 0.000 1.665 16 C CB -1.065 26.427 27.740 -0.413 0.000 2.453 16 C HN 1.085 nan 8.230 nan 0.000 0.599 17 T N 3.628 118.085 114.554 -0.162 0.000 2.674 17 T HA -0.134 4.216 4.350 -0.001 0.000 0.265 17 T C 1.834 176.519 174.700 -0.024 0.000 1.039 17 T CA 1.548 63.629 62.100 -0.031 0.000 1.150 17 T CB -0.153 68.659 68.868 -0.093 0.000 0.864 17 T HN 0.795 nan 8.240 nan 0.000 0.427 18 Q N 0.393 120.132 119.800 -0.101 0.000 2.364 18 Q HA 0.012 4.351 4.340 -0.001 0.000 0.207 18 Q C 2.392 178.295 176.000 -0.163 0.000 0.970 18 Q CA 0.625 56.367 55.803 -0.102 0.000 0.888 18 Q CB -0.927 27.752 28.738 -0.098 0.000 0.951 18 Q HN 0.583 nan 8.270 nan 0.000 0.469 19 C N 0.393 119.494 119.300 -0.332 0.000 2.562 19 C HA 0.069 4.528 4.460 -0.001 0.000 0.266 19 C C 0.701 175.499 174.990 -0.320 0.000 1.382 19 C CA -0.346 58.349 59.018 -0.537 0.000 1.742 19 C CB -0.309 26.544 27.740 -1.477 0.000 1.812 19 C HN 0.484 nan 8.230 nan 0.000 0.559 20 Q N -1.417 118.323 119.800 -0.101 0.000 2.493 20 Q HA -0.177 4.162 4.340 -0.001 0.000 0.278 20 Q C -0.202 175.956 176.000 0.265 0.000 1.198 20 Q CA 0.746 56.599 55.803 0.084 0.000 0.880 20 Q CB -1.984 26.795 28.738 0.069 0.000 1.260 20 Q HN 0.848 nan 8.270 nan 0.000 0.470 21 W N 0.069 121.484 121.300 0.192 0.000 3.388 21 W HA 0.205 4.864 4.660 -0.001 0.000 0.324 21 W C 1.651 178.170 176.519 -0.000 0.000 1.250 21 W CA -0.292 57.151 57.345 0.164 0.000 1.809 21 W CB -0.600 29.102 29.460 0.403 0.000 1.083 21 W HN 0.333 nan 8.180 nan 0.000 0.685 22 L N 0.850 122.073 121.223 0.001 0.000 2.017 22 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 22 L C 2.071 178.818 176.870 -0.205 0.000 1.073 22 L CA 2.025 56.561 54.840 -0.506 0.000 0.745 22 L CB -0.910 41.006 42.059 -0.238 0.000 0.894 22 L HN -0.059 nan 8.230 nan 0.000 0.432 23 L N -0.074 121.125 121.223 -0.039 0.000 2.013 23 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 23 L C 2.926 179.831 176.870 0.058 0.000 1.073 23 L CA 2.108 56.947 54.840 -0.001 0.000 0.753 23 L CB -0.693 41.361 42.059 -0.009 0.000 0.890 23 L HN 0.453 nan 8.230 nan 0.000 0.432 24 R N 0.264 120.804 120.500 0.068 0.000 2.115 24 R HA -0.058 4.281 4.340 -0.001 0.000 0.230 24 R C 2.201 178.679 176.300 0.297 0.000 1.111 24 R CA 1.127 57.331 56.100 0.172 0.000 0.976 24 R CB -0.577 29.670 30.300 -0.089 0.000 0.870 24 R HN 0.238 nan 8.270 nan 0.000 0.445 25 A N 1.878 124.826 122.820 0.213 0.000 1.873 25 A HA 0.054 4.373 4.320 -0.001 0.000 0.215 25 A C 2.531 180.132 177.584 0.029 0.000 1.186 25 A CA 1.441 53.558 52.037 0.133 0.000 0.616 25 A CB -0.703 18.208 19.000 -0.148 0.000 0.823 25 A HN 0.500 nan 8.150 nan 0.000 0.442 26 A N -1.177 121.636 122.820 -0.011 0.000 1.969 26 A HA 0.052 4.372 4.320 -0.001 0.000 0.218 26 A C 1.172 178.805 177.584 0.081 0.000 1.169 26 A CA 1.080 53.123 52.037 0.009 0.000 0.635 26 A CB -0.651 18.346 19.000 -0.006 0.000 0.810 26 A HN 0.812 nan 8.150 nan 0.000 0.445 30 Q N 0.421 120.167 119.800 -0.090 0.000 2.119 30 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 30 Q C 1.522 177.461 176.000 -0.101 0.000 0.972 30 Q CA 1.409 57.176 55.803 -0.059 0.000 0.847 30 Q CB -0.045 28.691 28.738 -0.004 0.000 0.903 30 Q HN 0.643 nan 8.270 nan 0.000 0.433 31 E N 0.733 120.794 120.200 -0.231 0.000 2.110 31 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 31 E C 2.069 178.587 176.600 -0.137 0.000 0.988 31 E CA 0.899 57.155 56.400 -0.240 0.000 0.804 31 E CB -0.050 29.365 29.700 -0.475 0.000 0.745 31 E HN 0.405 nan 8.360 nan 0.000 0.458 32 L N 0.151 121.329 121.223 -0.075 0.000 2.072 32 L HA -0.110 4.230 4.340 -0.001 0.000 0.205 32 L C 2.583 179.542 176.870 0.149 0.000 1.079 32 L CA 0.677 55.584 54.840 0.113 0.000 0.752 32 L CB -0.352 41.786 42.059 0.131 0.000 0.906 32 L HN 0.086 nan 8.230 nan 0.000 0.436 33 L N -0.404 120.854 121.223 0.058 0.000 2.217 33 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 33 L C 2.809 179.693 176.870 0.024 0.000 1.107 33 L CA 1.211 56.086 54.840 0.059 0.000 0.783 33 L CB -0.381 41.695 42.059 0.027 0.000 0.919 33 L HN 0.359 nan 8.230 nan 0.000 0.442 34 S N -2.228 113.461 115.700 -0.018 0.000 2.428 34 S HA -0.111 4.358 4.470 -0.001 0.000 0.230 34 S C 1.855 176.404 174.600 -0.085 0.000 1.014 34 S CA 1.282 59.459 58.200 -0.038 0.000 0.957 34 S CB -0.313 62.863 63.200 -0.039 0.000 0.784 34 S HN 0.291 nan 8.310 nan 0.000 0.499 35 T N 0.972 115.432 114.554 -0.157 0.000 2.901 35 T HA 0.288 4.637 4.350 -0.001 0.000 0.252 35 T C 0.913 175.357 174.700 -0.426 0.000 1.035 35 T CA 0.857 62.743 62.100 -0.355 0.000 1.142 35 T CB -0.291 68.221 68.868 -0.593 0.000 0.869 35 T HN 0.459 nan 8.240 nan 0.000 0.442 36 F N 0.953 120.902 119.950 -0.001 0.000 2.714 36 F HA 0.380 4.906 4.527 -0.001 0.000 0.294 36 F C 1.997 177.803 175.800 0.010 0.000 1.120 36 F CA -0.009 57.999 58.000 0.012 0.000 1.398 36 F CB -0.764 38.252 39.000 0.026 0.000 1.120 36 F HN 0.313 nan 8.300 nan 0.000 0.589 37 G N 1.327 110.212 108.800 0.142 0.000 2.634 37 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.309 37 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.309 37 G C 1.392 176.347 174.900 0.092 0.000 1.265 37 G CA 0.659 45.811 45.100 0.086 0.000 0.998 37 G HN 0.609 nan 8.290 nan 0.000 0.551 38 A N -0.509 122.351 122.820 0.067 0.000 2.216 38 A HA 0.165 4.485 4.320 -0.001 0.000 0.214 38 A C 1.828 179.448 177.584 0.060 0.000 1.160 38 A CA 2.067 54.136 52.037 0.053 0.000 0.725 38 A CB -0.355 18.668 19.000 0.038 0.000 0.784 38 A HN 0.565 nan 8.150 nan 0.000 0.472 39 D N -0.263 120.195 120.400 0.096 0.000 2.350 39 D HA 0.039 4.678 4.640 -0.001 0.000 0.216 39 D C 0.417 176.744 176.300 0.044 0.000 0.968 39 D CA 0.668 54.722 54.000 0.090 0.000 0.894 39 D CB 0.019 40.913 40.800 0.156 0.000 0.909 39 D HN 0.420 nan 8.370 nan 0.000 0.520 40 L N -0.354 120.892 121.223 0.040 0.000 2.317 40 L HA 0.393 4.733 4.340 -0.001 0.000 0.281 40 L C 1.754 178.610 176.870 -0.022 0.000 1.024 40 L CA -0.717 54.110 54.840 -0.022 0.000 0.810 40 L CB 2.108 44.159 42.059 -0.013 0.000 1.240 40 L HN -0.149 nan 8.230 nan 0.000 0.427 41 G N 2.030 110.796 108.800 -0.056 0.000 2.394 41 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.215 41 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.215 41 G C 0.256 175.136 174.900 -0.033 0.000 1.165 41 G CA 0.635 45.714 45.100 -0.035 0.000 0.784 41 G HN 0.801 nan 8.290 nan 0.000 0.535 42 E N -2.699 117.468 120.200 -0.054 0.000 2.411 42 E HA 0.451 4.800 4.350 -0.001 0.000 0.279 42 E C -2.178 174.392 176.600 -0.050 0.000 1.132 42 E CA -0.956 55.420 56.400 -0.038 0.000 0.876 42 E CB 1.198 30.878 29.700 -0.034 0.000 1.335 42 E HN -0.061 nan 8.360 nan 0.000 0.436 43 V N 0.447 120.344 119.914 -0.030 0.000 2.482 43 V HA 0.714 4.833 4.120 -0.001 0.000 0.295 43 V C -0.610 175.474 176.094 -0.016 0.000 1.026 43 V CA -0.180 62.103 62.300 -0.029 0.000 0.856 43 V CB 1.221 33.033 31.823 -0.018 0.000 1.001 43 V HN 0.835 nan 8.190 nan 0.000 0.424 44 A N 5.914 128.725 122.820 -0.016 0.000 2.305 44 A HA 0.885 5.204 4.320 -0.001 0.000 0.322 44 A C -0.714 176.884 177.584 0.023 0.000 1.187 44 A CA -0.520 51.519 52.037 0.003 0.000 0.825 44 A CB 0.759 19.757 19.000 -0.003 0.000 1.164 44 A HN 0.822 nan 8.150 nan 0.000 0.498 45 L N 3.076 124.333 121.223 0.057 0.000 2.255 45 L HA 0.416 4.755 4.340 -0.001 0.000 0.289 45 L C -0.849 176.130 176.870 0.183 0.000 1.046 45 L CA -0.567 54.356 54.840 0.138 0.000 0.816 45 L CB 1.357 43.486 42.059 0.117 0.000 1.197 45 L HN 0.417 nan 8.230 nan 0.000 0.427 46 V N 5.144 125.153 119.914 0.159 0.000 2.313 46 V HA 0.304 4.423 4.120 -0.001 0.000 0.278 46 V C -2.145 173.813 176.094 -0.225 0.000 1.017 46 V CA -1.948 60.357 62.300 0.008 0.000 0.823 46 V CB 1.377 33.179 31.823 -0.034 0.000 1.010 46 V HN 0.558 nan 8.190 nan 0.000 0.443 47 P HA 0.252 nan 4.420 nan 0.000 0.265 47 P C 0.323 177.369 177.300 -0.423 0.000 1.193 47 P CA 0.672 63.409 63.100 -0.605 0.000 0.765 47 P CB 0.745 32.293 31.700 -0.253 0.000 0.823 48 G N 1.248 109.766 108.800 -0.470 0.000 3.022 48 G HA2 0.662 4.621 3.960 -0.001 0.000 0.284 48 G HA3 0.662 4.621 3.960 -0.001 0.000 0.284 48 G C -0.562 174.234 174.900 -0.173 0.000 1.375 48 G CA -0.504 44.452 45.100 -0.239 0.000 0.902 48 G HN 0.474 nan 8.290 nan 0.000 0.538 49 T N -2.323 112.172 114.554 -0.100 0.000 2.888 49 T HA 0.583 4.933 4.350 -0.001 0.000 0.283 49 T C 1.121 175.780 174.700 -0.069 0.000 1.013 49 T CA 0.170 62.223 62.100 -0.078 0.000 0.938 49 T CB 0.651 69.490 68.868 -0.048 0.000 1.298 49 T HN 1.311 nan 8.240 nan 0.000 0.580 50 G N -0.731 108.031 108.800 -0.063 0.000 2.115 50 G HA2 0.326 4.285 3.960 -0.001 0.000 0.244 50 G HA3 0.326 4.285 3.960 -0.001 0.000 0.244 50 G C 1.301 176.194 174.900 -0.011 0.000 1.105 50 G CA -0.064 44.999 45.100 -0.062 0.000 0.893 50 G HN 1.975 nan 8.290 nan 0.000 0.443 51 G N 0.555 109.329 108.800 -0.044 0.000 2.244 51 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.274 51 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.274 51 G C 0.483 175.607 174.900 0.373 0.000 1.002 51 G CA 0.575 45.775 45.100 0.166 0.000 0.740 51 G HN 1.264 nan 8.290 nan 0.000 0.516 52 V N -0.378 119.712 119.914 0.293 0.000 2.546 52 V HA 0.699 4.818 4.120 -0.001 0.000 0.284 52 V C -0.042 176.434 176.094 0.637 0.000 1.050 52 V CA -0.109 62.396 62.300 0.343 0.000 0.981 52 V CB 1.497 33.404 31.823 0.139 0.000 0.990 52 V HN 0.359 nan 8.190 nan 0.000 0.474 53 F N 5.294 125.468 119.950 0.373 0.000 3.395 53 F HA 0.514 5.041 4.527 -0.001 0.000 0.382 53 F C -0.179 175.777 175.800 0.261 0.000 1.264 53 F CA -0.396 57.842 58.000 0.395 0.000 1.277 53 F CB 0.734 39.997 39.000 0.438 0.000 1.780 53 F HN 0.394 nan 8.300 nan 0.000 0.691 54 R N 5.630 126.124 120.500 -0.009 0.000 2.744 54 R HA 0.783 5.123 4.340 -0.001 0.000 0.279 54 R C -1.423 174.773 176.300 -0.174 0.000 0.977 54 R CA -1.125 54.958 56.100 -0.029 0.000 0.906 54 R CB 3.042 33.227 30.300 -0.192 0.000 1.197 54 R HN 0.458 nan 8.270 nan 0.000 0.463 55 I N 1.831 122.365 120.570 -0.061 0.000 2.499 55 I HA 0.357 4.526 4.170 -0.001 0.000 0.288 55 I C -0.589 175.534 176.117 0.009 0.000 1.048 55 I CA -0.619 60.656 61.300 -0.041 0.000 1.062 55 I CB 2.008 40.078 38.000 0.117 0.000 1.238 55 I HN 0.513 nan 8.210 nan 0.000 0.426 56 H N 4.333 123.426 119.070 0.038 0.000 2.621 56 H HA 0.391 4.946 4.556 -0.001 0.000 0.360 56 H C -1.593 173.740 175.328 0.007 0.000 1.163 56 H CA -0.774 55.287 56.048 0.021 0.000 1.194 56 H CB 2.891 32.655 29.762 0.004 0.000 1.649 56 H HN 0.501 nan 8.280 nan 0.000 0.532 57 Y N 2.698 122.980 120.300 -0.030 0.000 2.447 57 Y HA 0.159 4.709 4.550 -0.001 0.000 0.325 57 Y C -0.398 175.432 175.900 -0.117 0.000 0.976 57 Y CA -1.110 56.898 58.100 -0.155 0.000 1.280 57 Y CB 0.043 38.248 38.460 -0.426 0.000 1.104 57 Y HN 0.753 nan 8.280 nan 0.000 0.486 58 N N 4.319 122.929 118.700 -0.150 0.000 2.738 58 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 58 N C 1.045 176.532 175.510 -0.037 0.000 1.047 58 N CA 1.600 54.596 53.050 -0.090 0.000 0.707 58 N CB -1.171 37.294 38.487 -0.036 0.000 0.937 58 N HN 1.285 nan 8.380 nan 0.000 0.545 59 G N -1.836 106.932 108.800 -0.053 0.000 2.304 59 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.252 59 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.252 59 G C 0.341 175.039 174.900 -0.337 0.000 1.014 59 G CA 0.905 45.897 45.100 -0.180 0.000 0.619 59 G HN 1.303 nan 8.290 nan 0.000 0.525 60 A N 2.321 125.064 122.820 -0.127 0.000 2.425 60 A HA 0.626 4.946 4.320 -0.001 0.000 0.249 60 A C -1.300 176.251 177.584 -0.056 0.000 1.084 60 A CA -0.438 51.548 52.037 -0.085 0.000 0.781 60 A CB 0.325 19.354 19.000 0.048 0.000 1.019 60 A HN 0.340 nan 8.150 nan 0.000 0.490 61 P HA 0.082 nan 4.420 nan 0.000 0.267 61 P C 0.106 177.519 177.300 0.189 0.000 1.205 61 P CA 0.197 63.425 63.100 0.213 0.000 0.765 61 P CB 1.172 32.947 31.700 0.125 0.000 0.828 62 L N 2.357 123.726 121.223 0.244 0.000 2.694 62 L HA 0.425 4.764 4.340 -0.001 0.000 0.228 62 L C -0.065 177.002 176.870 0.328 0.000 1.048 62 L CA 0.208 55.176 54.840 0.214 0.000 0.887 62 L CB 0.610 42.761 42.059 0.154 0.000 1.265 62 L HN 0.413 nan 8.230 nan 0.000 0.492 63 W N 0.278 121.636 121.300 0.098 0.000 3.419 63 W HA 0.335 4.995 4.660 -0.001 0.000 0.298 63 W C -2.358 174.208 176.519 0.079 0.000 1.260 63 W CA -0.556 56.843 57.345 0.089 0.000 1.199 63 W CB 1.622 31.148 29.460 0.110 0.000 1.349 63 W HN -0.172 nan 8.180 nan 0.000 0.557 64 D N 4.253 124.392 120.400 -0.437 0.000 2.861 64 D HA 0.170 4.809 4.640 -0.001 0.000 0.216 64 D C 0.782 176.878 176.300 -0.340 0.000 1.323 64 D CA -0.313 53.593 54.000 -0.157 0.000 0.917 64 D CB 1.929 42.675 40.800 -0.089 0.000 1.582 64 D HN 0.609 nan 8.370 nan 0.000 0.576 65 R N 2.481 122.974 120.500 -0.012 0.000 2.117 65 R HA -0.154 4.185 4.340 -0.001 0.000 0.243 65 R C 1.193 177.407 176.300 -0.144 0.000 1.143 65 R CA 1.672 57.720 56.100 -0.087 0.000 0.968 65 R CB 0.238 30.501 30.300 -0.061 0.000 0.863 65 R HN 0.520 nan 8.270 nan 0.000 0.444 66 E N -0.674 119.481 120.200 -0.075 0.000 2.204 66 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 66 E C 1.740 178.271 176.600 -0.114 0.000 0.989 66 E CA 1.319 57.682 56.400 -0.063 0.000 0.824 66 E CB 0.302 29.993 29.700 -0.014 0.000 0.756 66 E HN 0.242 nan 8.360 nan 0.000 0.477 67 V N 0.793 120.592 119.914 -0.192 0.000 2.599 67 V HA -0.092 4.027 4.120 -0.001 0.000 0.237 67 V C 1.536 177.450 176.094 -0.301 0.000 1.081 67 V CA 1.097 63.271 62.300 -0.210 0.000 1.107 67 V CB -0.109 31.596 31.823 -0.197 0.000 0.808 67 V HN 0.104 nan 8.190 nan 0.000 0.486 68 D N 0.689 120.757 120.400 -0.553 0.000 2.317 68 D HA 0.173 4.812 4.640 -0.001 0.000 0.211 68 D C 1.160 177.203 176.300 -0.428 0.000 0.966 68 D CA 1.296 54.875 54.000 -0.701 0.000 0.876 68 D CB 0.228 39.983 40.800 -1.742 0.000 0.927 68 D HN 0.514 nan 8.370 nan 0.000 0.519 69 G N 0.476 109.082 108.800 -0.324 0.000 2.850 69 G HA2 0.157 4.117 3.960 -0.001 0.000 0.686 69 G HA3 0.157 4.117 3.960 -0.001 0.000 0.686 69 G C 0.567 175.425 174.900 -0.070 0.000 1.164 69 G CA -0.224 44.781 45.100 -0.158 0.000 0.826 69 G HN 0.624 nan 8.290 nan 0.000 0.586 70 G N 0.733 109.421 108.800 -0.187 0.000 2.575 70 G HA2 0.180 4.140 3.960 -0.001 0.000 0.267 70 G HA3 0.180 4.140 3.960 -0.001 0.000 0.267 70 G C 0.012 174.590 174.900 -0.537 0.000 1.264 70 G CA 0.609 45.510 45.100 -0.331 0.000 0.935 70 G HN 1.810 nan 8.290 nan 0.000 0.568 71 F N 1.929 121.866 119.950 -0.022 0.000 2.538 71 F HA 0.619 5.145 4.527 -0.001 0.000 0.325 71 F C -1.409 174.114 175.800 -0.462 0.000 1.066 71 F CA -1.521 56.294 58.000 -0.309 0.000 0.946 71 F CB 1.992 40.635 39.000 -0.594 0.000 1.199 71 F HN 0.422 nan 8.300 nan 0.000 0.473 72 P HA 0.068 nan 4.420 nan 0.000 0.275 72 P C -0.901 176.164 177.300 -0.392 0.000 1.227 72 P CA -0.299 62.108 63.100 -1.155 0.000 0.781 72 P CB 1.263 32.029 31.700 -1.557 0.000 0.906 73 E N 1.607 121.672 120.200 -0.225 0.000 2.343 73 E HA 0.281 4.630 4.350 -0.001 0.000 0.269 73 E C 1.235 177.793 176.600 -0.070 0.000 1.047 73 E CA -0.519 55.860 56.400 -0.034 0.000 0.874 73 E CB 1.126 30.830 29.700 0.006 0.000 1.033 73 E HN 0.434 nan 8.360 nan 0.000 0.409 74 A N 5.141 127.961 122.820 0.000 0.000 1.917 74 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 74 A C 2.029 179.574 177.584 -0.065 0.000 1.182 74 A CA 2.140 54.101 52.037 -0.125 0.000 0.633 74 A CB -0.430 18.541 19.000 -0.048 0.000 0.819 74 A HN 0.816 nan 8.150 nan 0.000 0.448 75 K N -0.494 119.901 120.400 -0.007 0.000 2.032 75 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 75 K C 1.843 178.454 176.600 0.018 0.000 1.048 75 K CA 1.796 58.087 56.287 0.007 0.000 0.927 75 K CB -0.298 32.216 32.500 0.022 0.000 0.712 75 K HN 0.258 nan 8.250 nan 0.000 0.441 76 V N 1.482 121.404 119.914 0.013 0.000 2.307 76 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 76 V C 2.290 178.414 176.094 0.051 0.000 1.045 76 V CA 1.494 63.821 62.300 0.045 0.000 1.024 76 V CB -0.447 31.413 31.823 0.062 0.000 0.651 76 V HN 0.355 nan 8.190 nan 0.000 0.449 77 L N 0.285 121.494 121.223 -0.024 0.000 2.012 77 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 77 L C 2.411 179.334 176.870 0.088 0.000 1.073 77 L CA 2.043 56.880 54.840 -0.005 0.000 0.748 77 L CB -0.684 41.304 42.059 -0.118 0.000 0.891 77 L HN 0.228 nan 8.230 nan 0.000 0.431 78 K N -1.055 119.402 120.400 0.095 0.000 2.057 78 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 78 K C 2.087 178.843 176.600 0.261 0.000 1.049 78 K CA 1.836 58.260 56.287 0.229 0.000 0.931 78 K CB -0.212 32.342 32.500 0.089 0.000 0.714 78 K HN 0.529 nan 8.250 nan 0.000 0.440 79 Q N 0.229 120.120 119.800 0.151 0.000 2.079 79 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 79 Q C 2.143 178.216 176.000 0.123 0.000 0.974 79 Q CA 1.146 57.027 55.803 0.130 0.000 0.840 79 Q CB -0.054 28.737 28.738 0.089 0.000 0.898 79 Q HN 0.257 nan 8.270 nan 0.000 0.430 80 R N 0.024 120.604 120.500 0.134 0.000 2.092 80 R HA -0.086 4.254 4.340 -0.001 0.000 0.231 80 R C 2.287 178.681 176.300 0.157 0.000 1.119 80 R CA 1.136 57.327 56.100 0.151 0.000 0.970 80 R CB -0.242 30.176 30.300 0.196 0.000 0.864 80 R HN 0.107 nan 8.270 nan 0.000 0.440 81 V N 0.714 120.691 119.914 0.105 0.000 2.453 81 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 81 V C 2.404 178.423 176.094 -0.126 0.000 1.048 81 V CA 1.510 63.794 62.300 -0.027 0.000 1.049 81 V CB -0.496 31.266 31.823 -0.102 0.000 0.672 81 V HN 0.265 nan 8.190 nan 0.000 0.457 82 R N 0.139 120.650 120.500 0.017 0.000 2.091 82 R HA -0.202 4.137 4.340 -0.001 0.000 0.238 82 R C 2.057 178.345 176.300 -0.020 0.000 1.136 82 R CA 2.030 58.167 56.100 0.062 0.000 0.959 82 R CB -0.352 30.072 30.300 0.208 0.000 0.856 82 R HN 0.503 nan 8.270 nan 0.000 0.437 83 D N -0.632 119.745 120.400 -0.037 0.000 2.133 83 D HA -0.198 4.442 4.640 -0.001 0.000 0.195 83 D C 1.760 177.896 176.300 -0.274 0.000 0.997 83 D CA 1.396 55.310 54.000 -0.142 0.000 0.840 83 D CB -0.292 40.400 40.800 -0.180 0.000 0.947 83 D HN 0.492 nan 8.370 nan 0.000 0.452 84 H N -0.868 117.991 119.070 -0.353 0.000 2.448 84 H HA 0.066 4.622 4.556 -0.001 0.000 0.292 84 H C 1.192 176.275 175.328 -0.409 0.000 1.035 84 H CA -0.126 55.575 56.048 -0.578 0.000 1.349 84 H CB 0.047 28.951 29.762 -1.429 0.000 1.425 84 H HN 0.113 nan 8.280 nan 0.000 0.539 85 L N 0.000 121.130 121.223 -0.156 0.000 2.949 85 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 85 L CA 0.000 54.844 54.840 0.006 0.000 0.813 85 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 85 L HN 0.000 nan 8.230 nan 0.000 0.502