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 1hq3_1_D DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.602 176.600 0.003 0.000 0.988 20 K CA 0.000 56.288 56.287 0.002 0.000 0.838 20 K CB 0.000 32.501 32.500 0.002 0.000 1.064 21 V N 2.752 122.668 119.914 0.003 0.000 2.963 21 V HA 0.099 4.219 4.120 -0.000 0.000 0.306 21 V C -0.162 175.935 176.094 0.004 0.000 1.077 21 V CA -0.118 62.184 62.300 0.003 0.000 1.124 21 V CB 0.728 32.553 31.823 0.003 0.000 0.987 21 V HN 0.338 nan 8.190 nan 0.000 0.487 22 L N 5.717 126.942 121.223 0.004 0.000 2.255 22 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 22 L C 0.233 177.106 176.870 0.006 0.000 1.046 22 L CA 0.224 55.068 54.840 0.005 0.000 0.816 22 L CB 0.412 42.474 42.059 0.005 0.000 1.197 22 L HN 0.548 nan 8.230 nan 0.000 0.427 23 R N 3.873 124.377 120.500 0.007 0.000 2.332 23 R HA 0.317 4.657 4.340 -0.000 0.000 0.306 23 R C -0.806 175.499 176.300 0.010 0.000 1.117 23 R CA -0.394 55.711 56.100 0.008 0.000 1.108 23 R CB 0.676 30.981 30.300 0.007 0.000 1.126 23 R HN 0.465 nan 8.270 nan 0.000 0.548 24 D N 1.263 121.669 120.400 0.010 0.000 2.837 24 D HA 0.098 4.738 4.640 -0.000 0.000 0.340 24 D C 0.251 176.559 176.300 0.014 0.000 1.451 24 D CA -0.150 53.857 54.000 0.012 0.000 0.798 24 D CB 0.136 40.943 40.800 0.011 0.000 1.169 24 D HN 0.381 nan 8.370 nan 0.000 0.449 25 N N 0.064 118.773 118.700 0.014 0.000 2.430 25 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 25 N C 1.705 177.227 175.510 0.019 0.000 1.032 25 N CA 0.257 53.317 53.050 0.016 0.000 0.893 25 N CB 0.280 38.776 38.487 0.016 0.000 0.957 25 N HN 0.247 nan 8.380 nan 0.000 0.442 26 I N 1.550 122.133 120.570 0.022 0.000 2.454 26 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 26 I C 1.756 177.888 176.117 0.026 0.000 1.156 26 I CA 1.409 62.725 61.300 0.027 0.000 1.433 26 I CB -0.096 37.922 38.000 0.031 0.000 1.082 26 I HN 0.096 nan 8.210 nan 0.000 0.432 27 Q N 0.161 119.973 119.800 0.020 0.000 2.488 27 Q HA 0.060 4.400 4.340 -0.000 0.000 0.211 27 Q C 2.091 178.098 176.000 0.011 0.000 0.967 27 Q CA 0.979 56.792 55.803 0.016 0.000 0.926 27 Q CB -0.579 28.166 28.738 0.012 0.000 0.992 27 Q HN 0.634 nan 8.270 nan 0.000 0.506 28 G N 0.353 109.161 108.800 0.013 0.000 2.598 28 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 28 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 28 G C 0.734 175.641 174.900 0.012 0.000 1.131 28 G CA -0.138 44.968 45.100 0.011 0.000 0.785 28 G HN 0.162 nan 8.290 nan 0.000 0.539 29 I N 2.191 122.772 120.570 0.019 0.000 2.363 29 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 29 I C 0.555 176.683 176.117 0.018 0.000 1.075 29 I CA -0.159 61.155 61.300 0.023 0.000 1.333 29 I CB 0.080 38.100 38.000 0.034 0.000 1.415 29 I HN -0.216 nan 8.210 nan 0.000 0.502 30 T N 6.370 120.929 114.554 0.008 0.000 2.918 30 T HA 0.026 4.376 4.350 -0.000 0.000 0.302 30 T C 1.380 176.065 174.700 -0.026 0.000 1.045 30 T CA -0.180 61.912 62.100 -0.015 0.000 1.114 30 T CB 1.076 69.935 68.868 -0.016 0.000 0.965 30 T HN 0.646 nan 8.240 nan 0.000 0.540 31 K N 3.664 123.997 120.400 -0.112 0.000 2.057 31 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 31 K C -0.853 175.670 176.600 -0.129 0.000 1.049 31 K CA 1.165 57.292 56.287 -0.266 0.000 0.931 31 K CB -0.662 31.512 32.500 -0.543 0.000 0.714 31 K HN 0.408 nan 8.250 nan 0.000 0.440 32 P HA -0.084 nan 4.420 nan 0.000 0.219 32 P C 1.000 178.310 177.300 0.017 0.000 1.150 32 P CA 1.477 64.561 63.100 -0.026 0.000 0.814 32 P CB -0.018 31.664 31.700 -0.031 0.000 0.787 33 A N 0.213 123.043 122.820 0.016 0.000 1.902 33 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 33 A C 2.318 179.934 177.584 0.053 0.000 1.181 33 A CA 1.301 53.355 52.037 0.028 0.000 0.623 33 A CB -1.535 17.479 19.000 0.022 0.000 0.818 33 A HN 0.105 nan 8.150 nan 0.000 0.443 34 I N -1.079 119.546 120.570 0.093 0.000 2.252 34 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 34 I C 2.686 178.892 176.117 0.148 0.000 1.102 34 I CA 1.581 62.963 61.300 0.136 0.000 1.385 34 I CB -0.299 37.856 38.000 0.259 0.000 1.064 34 I HN 0.369 nan 8.210 nan 0.000 0.414 35 R N 1.222 121.842 120.500 0.201 0.000 2.083 35 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 35 R C 2.457 178.803 176.300 0.076 0.000 1.137 35 R CA 1.608 57.809 56.100 0.167 0.000 0.951 35 R CB -0.096 30.295 30.300 0.152 0.000 0.851 35 R HN 0.227 nan 8.270 nan 0.000 0.434 36 R N 0.083 120.616 120.500 0.055 0.000 2.096 36 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 36 R C 2.375 178.687 176.300 0.019 0.000 1.127 36 R CA 1.460 57.578 56.100 0.030 0.000 0.968 36 R CB -0.337 29.977 30.300 0.023 0.000 0.861 36 R HN 0.245 nan 8.270 nan 0.000 0.440 37 L N -0.034 121.201 121.223 0.019 0.000 2.017 37 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 37 L C 2.621 179.487 176.870 -0.007 0.000 1.073 37 L CA 1.353 56.194 54.840 0.001 0.000 0.745 37 L CB -0.560 41.496 42.059 -0.005 0.000 0.894 37 L HN 0.266 nan 8.230 nan 0.000 0.432 38 A N -0.434 122.386 122.820 -0.001 0.000 1.972 38 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 38 A C 2.360 179.939 177.584 -0.009 0.000 1.169 38 A CA 1.284 53.312 52.037 -0.015 0.000 0.635 38 A CB -0.366 18.621 19.000 -0.023 0.000 0.810 38 A HN 0.253 nan 8.150 nan 0.000 0.446 39 R N -0.679 119.823 120.500 0.003 0.000 2.073 39 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 39 R C 2.256 178.555 176.300 -0.002 0.000 1.120 39 R CA 1.520 57.621 56.100 0.003 0.000 0.967 39 R CB -0.661 29.645 30.300 0.010 0.000 0.862 39 R HN 0.630 nan 8.270 nan 0.000 0.436 40 R N 0.409 120.907 120.500 -0.003 0.000 2.120 40 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 40 R C 1.785 178.078 176.300 -0.012 0.000 1.123 40 R CA 1.644 57.740 56.100 -0.006 0.000 0.975 40 R CB -0.570 29.726 30.300 -0.007 0.000 0.866 40 R HN 0.269 nan 8.270 nan 0.000 0.446 41 G N -1.437 107.353 108.800 -0.017 0.000 3.124 41 G HA2 0.189 4.149 3.960 -0.000 0.000 0.212 41 G HA3 0.189 4.149 3.960 -0.000 0.000 0.212 41 G C 0.733 175.621 174.900 -0.020 0.000 1.181 41 G CA 0.168 45.254 45.100 -0.023 0.000 0.803 41 G HN 0.563 nan 8.290 nan 0.000 0.529 42 G N -1.009 107.782 108.800 -0.014 0.000 2.153 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 42 G C 0.252 175.144 174.900 -0.013 0.000 0.994 42 G CA 0.180 45.273 45.100 -0.012 0.000 0.698 42 G HN 0.684 nan 8.290 nan 0.000 0.521 43 V N 0.695 120.600 119.914 -0.015 0.000 2.488 43 V HA 0.320 4.440 4.120 -0.000 0.000 0.277 43 V C 1.585 177.673 176.094 -0.010 0.000 1.046 43 V CA 0.748 63.037 62.300 -0.018 0.000 0.986 43 V CB 1.607 33.414 31.823 -0.027 0.000 0.989 43 V HN 0.383 nan 8.190 nan 0.000 0.475 44 K N 3.899 124.294 120.400 -0.009 0.000 2.166 44 K HA 0.167 4.487 4.320 -0.000 0.000 0.201 44 K C 0.910 177.510 176.600 -0.000 0.000 1.052 44 K CA 0.484 56.769 56.287 -0.003 0.000 0.969 44 K CB 0.375 32.873 32.500 -0.004 0.000 0.761 44 K HN 0.593 nan 8.250 nan 0.000 0.459 45 R N 0.605 121.102 120.500 -0.006 0.000 2.564 45 R HA 0.391 4.731 4.340 -0.000 0.000 0.284 45 R C -1.587 174.702 176.300 -0.018 0.000 1.031 45 R CA -0.456 55.642 56.100 -0.003 0.000 0.904 45 R CB 1.345 31.644 30.300 -0.001 0.000 1.199 45 R HN -0.000 nan 8.270 nan 0.000 0.443 46 I N 2.578 123.141 120.570 -0.012 0.000 2.389 46 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 46 I C 0.256 176.343 176.117 -0.050 0.000 0.999 46 I CA -0.713 60.551 61.300 -0.060 0.000 1.129 46 I CB 1.960 39.911 38.000 -0.082 0.000 1.288 46 I HN 0.544 nan 8.210 nan 0.000 0.444 47 S N 3.912 119.563 115.700 -0.082 0.000 2.572 47 S HA 0.148 4.618 4.470 -0.000 0.000 0.279 47 S C 1.472 176.042 174.600 -0.050 0.000 1.341 47 S CA 0.175 58.347 58.200 -0.047 0.000 1.043 47 S CB 1.223 64.391 63.200 -0.053 0.000 0.887 47 S HN 0.851 nan 8.310 nan 0.000 0.516 48 G N 3.337 112.173 108.800 0.060 0.000 2.470 48 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.220 48 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.220 48 G C 1.166 176.148 174.900 0.137 0.000 1.121 48 G CA 0.543 45.756 45.100 0.189 0.000 0.766 48 G HN 0.729 nan 8.290 nan 0.000 0.553 49 L N 0.448 121.683 121.223 0.020 0.000 2.291 49 L HA 0.060 4.400 4.340 -0.000 0.000 0.214 49 L C 2.603 179.435 176.870 -0.064 0.000 1.120 49 L CA 0.408 55.249 54.840 0.002 0.000 0.799 49 L CB -0.315 41.738 42.059 -0.009 0.000 0.925 49 L HN 0.390 nan 8.230 nan 0.000 0.446 50 I N -3.232 117.219 120.570 -0.198 0.000 2.756 50 I HA -0.214 3.956 4.170 -0.000 0.000 0.262 50 I C 2.163 178.112 176.117 -0.279 0.000 1.225 50 I CA 1.337 62.485 61.300 -0.254 0.000 1.472 50 I CB -0.561 37.258 38.000 -0.301 0.000 1.094 50 I HN 0.005 nan 8.210 nan 0.000 0.454 51 Y N 1.116 121.414 120.300 -0.004 0.000 2.145 51 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 51 Y C 2.698 178.597 175.900 -0.002 0.000 1.145 51 Y CA 1.932 60.030 58.100 -0.004 0.000 1.148 51 Y CB -0.829 37.629 38.460 -0.002 0.000 0.981 51 Y HN 0.249 nan 8.280 nan 0.000 0.507 52 E N 0.440 120.721 120.200 0.135 0.000 2.072 52 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 52 E C 2.038 178.662 176.600 0.040 0.000 0.982 52 E CA 1.139 57.587 56.400 0.080 0.000 0.803 52 E CB -0.121 29.618 29.700 0.065 0.000 0.755 52 E HN 0.331 nan 8.360 nan 0.000 0.453 53 E N -0.539 119.669 120.200 0.013 0.000 2.058 53 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 53 E C 1.929 178.526 176.600 -0.005 0.000 0.997 53 E CA 2.030 58.426 56.400 -0.006 0.000 0.801 53 E CB -0.559 29.122 29.700 -0.032 0.000 0.746 53 E HN 0.248 nan 8.360 nan 0.000 0.450 54 T N 0.271 114.816 114.554 -0.015 0.000 2.788 54 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 54 T C 1.792 176.502 174.700 0.017 0.000 1.044 54 T CA 1.358 63.451 62.100 -0.011 0.000 1.139 54 T CB -0.189 68.667 68.868 -0.020 0.000 0.867 54 T HN 0.173 nan 8.240 nan 0.000 0.454 55 R N 0.406 120.929 120.500 0.039 0.000 2.096 55 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 55 R C 2.865 179.188 176.300 0.038 0.000 1.127 55 R CA 1.241 57.367 56.100 0.043 0.000 0.968 55 R CB -0.684 29.647 30.300 0.051 0.000 0.861 55 R HN 0.437 nan 8.270 nan 0.000 0.440 56 G N 0.882 109.701 108.800 0.032 0.000 2.433 56 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 56 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 56 G C 1.505 176.428 174.900 0.038 0.000 1.186 56 G CA 1.120 46.239 45.100 0.031 0.000 0.779 56 G HN 0.323 nan 8.290 nan 0.000 0.543 57 V N -0.278 119.655 119.914 0.031 0.000 2.515 57 V HA -0.026 4.094 4.120 -0.000 0.000 0.250 57 V C 2.556 178.694 176.094 0.073 0.000 1.058 57 V CA 1.841 64.167 62.300 0.043 0.000 1.064 57 V CB -0.431 31.402 31.823 0.017 0.000 0.675 57 V HN 0.227 nan 8.190 nan 0.000 0.461 58 L N 0.904 122.159 121.223 0.053 0.000 2.056 58 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 58 L C 2.556 179.508 176.870 0.137 0.000 1.078 58 L CA 2.613 57.500 54.840 0.079 0.000 0.749 58 L CB -1.001 41.082 42.059 0.040 0.000 0.901 58 L HN 0.434 nan 8.230 nan 0.000 0.433 59 K N -1.012 119.442 120.400 0.091 0.000 2.097 59 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 59 K C 1.889 178.539 176.600 0.083 0.000 1.049 59 K CA 1.724 58.058 56.287 0.079 0.000 0.933 59 K CB -0.089 32.442 32.500 0.052 0.000 0.717 59 K HN 0.312 nan 8.250 nan 0.000 0.442 60 V N 1.021 120.989 119.914 0.090 0.000 2.307 60 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 60 V C 2.006 178.160 176.094 0.100 0.000 1.045 60 V CA 1.872 64.218 62.300 0.077 0.000 1.024 60 V CB -0.568 31.299 31.823 0.074 0.000 0.651 60 V HN 0.341 nan 8.190 nan 0.000 0.449 61 F N 0.344 120.295 119.950 0.001 0.000 2.069 61 F HA -0.213 4.314 4.527 0.000 0.000 0.298 61 F C 2.071 177.873 175.800 0.002 0.000 1.113 61 F CA 1.852 59.852 58.000 0.001 0.000 1.214 61 F CB -0.257 38.742 39.000 -0.001 0.000 0.978 61 F HN 0.019 nan 8.300 nan 0.000 0.474 62 L N 0.005 121.316 121.223 0.147 0.000 2.093 62 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 62 L C 2.382 179.216 176.870 -0.060 0.000 1.085 62 L CA 1.570 56.423 54.840 0.021 0.000 0.755 62 L CB -0.691 41.431 42.059 0.106 0.000 0.904 62 L HN 0.190 nan 8.230 nan 0.000 0.435 63 E N -0.139 120.046 120.200 -0.026 0.000 2.077 63 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 63 E C 1.906 178.462 176.600 -0.073 0.000 0.989 63 E CA 1.155 57.535 56.400 -0.034 0.000 0.800 63 E CB -0.037 29.657 29.700 -0.011 0.000 0.746 63 E HN 0.467 nan 8.360 nan 0.000 0.452 64 N N 0.192 118.823 118.700 -0.115 0.000 2.106 64 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 64 N C 1.929 177.335 175.510 -0.172 0.000 1.029 64 N CA 0.953 53.921 53.050 -0.136 0.000 0.848 64 N CB -0.293 38.102 38.487 -0.152 0.000 1.007 64 N HN 0.019 nan 8.380 nan 0.000 0.423 65 V N 1.437 121.180 119.914 -0.284 0.000 2.379 65 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 65 V C 2.213 178.240 176.094 -0.112 0.000 1.044 65 V CA 1.011 63.164 62.300 -0.245 0.000 1.036 65 V CB -0.351 31.228 31.823 -0.406 0.000 0.664 65 V HN 0.186 nan 8.190 nan 0.000 0.453 66 I N -0.160 120.354 120.570 -0.094 0.000 2.439 66 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 66 I C 2.717 178.820 176.117 -0.025 0.000 1.139 66 I CA 1.343 62.619 61.300 -0.040 0.000 1.438 66 I CB -0.383 37.601 38.000 -0.027 0.000 1.085 66 I HN 0.209 nan 8.210 nan 0.000 0.427 67 R N 1.094 121.570 120.500 -0.040 0.000 2.083 67 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 67 R C 1.743 178.023 176.300 -0.034 0.000 1.137 67 R CA 2.108 58.187 56.100 -0.035 0.000 0.951 67 R CB -0.158 30.116 30.300 -0.044 0.000 0.851 67 R HN 0.284 nan 8.270 nan 0.000 0.434 68 D N 0.139 120.522 120.400 -0.028 0.000 2.149 68 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 68 D C 1.753 178.111 176.300 0.096 0.000 0.972 68 D CA 1.361 55.353 54.000 -0.013 0.000 0.835 68 D CB -0.255 40.566 40.800 0.035 0.000 0.966 68 D HN 0.388 nan 8.370 nan 0.000 0.476 69 A N 0.962 123.856 122.820 0.122 0.000 1.902 69 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 69 A C 2.449 180.114 177.584 0.135 0.000 1.181 69 A CA 2.085 54.230 52.037 0.179 0.000 0.623 69 A CB -0.862 18.184 19.000 0.076 0.000 0.818 69 A HN 0.244 nan 8.150 nan 0.000 0.443 70 V N -2.899 117.049 119.914 0.055 0.000 2.667 70 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 70 V C 2.055 178.160 176.094 0.018 0.000 1.065 70 V CA 2.650 64.971 62.300 0.035 0.000 1.083 70 V CB -1.558 30.271 31.823 0.011 0.000 0.692 70 V HN 0.404 nan 8.190 nan 0.000 0.468 71 T N 0.101 114.636 114.554 -0.031 0.000 2.788 71 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 71 T C 1.674 176.312 174.700 -0.104 0.000 1.044 71 T CA 2.479 64.517 62.100 -0.103 0.000 1.139 71 T CB -0.466 68.275 68.868 -0.212 0.000 0.867 71 T HN 0.649 nan 8.240 nan 0.000 0.454 72 Y N 1.586 121.888 120.300 0.003 0.000 2.200 72 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 72 Y C 2.976 178.883 175.900 0.013 0.000 1.137 72 Y CA 0.947 59.040 58.100 -0.011 0.000 1.163 72 Y CB -1.031 37.392 38.460 -0.061 0.000 0.988 72 Y HN 0.164 nan 8.280 nan 0.000 0.518 73 T N -0.289 114.358 114.554 0.154 0.000 2.708 73 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 73 T C 1.670 176.405 174.700 0.057 0.000 1.037 73 T CA 1.750 63.900 62.100 0.083 0.000 1.146 73 T CB -0.236 68.665 68.868 0.054 0.000 0.865 73 T HN 0.407 nan 8.240 nan 0.000 0.435 74 E N 0.096 120.324 120.200 0.046 0.000 2.072 74 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 74 E C 2.175 178.783 176.600 0.013 0.000 0.985 74 E CA 0.828 57.239 56.400 0.018 0.000 0.801 74 E CB -0.250 29.455 29.700 0.008 0.000 0.750 74 E HN 0.548 nan 8.360 nan 0.000 0.452 75 H N 0.727 119.782 119.070 -0.024 0.000 2.352 75 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 75 H C 1.662 176.985 175.328 -0.009 0.000 1.097 75 H CA 1.666 57.700 56.048 -0.024 0.000 1.311 75 H CB 0.109 29.851 29.762 -0.034 0.000 1.377 75 H HN 0.150 nan 8.280 nan 0.000 0.504 76 A N 0.642 123.477 122.820 0.025 0.000 2.235 76 A HA 0.036 4.356 4.320 -0.000 0.000 0.208 76 A C 1.059 178.608 177.584 -0.059 0.000 1.172 76 A CA 0.557 52.586 52.037 -0.014 0.000 0.786 76 A CB -0.242 18.788 19.000 0.051 0.000 0.804 76 A HN 0.546 nan 8.150 nan 0.000 0.479 77 K N -1.077 119.281 120.400 -0.069 0.000 3.071 77 K HA -0.178 4.142 4.320 -0.000 0.000 0.265 77 K C -0.060 176.523 176.600 -0.028 0.000 1.060 77 K CA 0.841 57.095 56.287 -0.055 0.000 0.767 77 K CB -1.170 31.286 32.500 -0.072 0.000 1.241 77 K HN 0.651 nan 8.250 nan 0.000 0.486 78 R N -0.100 120.393 120.500 -0.012 0.000 2.797 78 R HA 0.389 4.729 4.340 -0.000 0.000 0.251 78 R C 0.829 177.129 176.300 0.000 0.000 1.107 78 R CA -0.782 55.315 56.100 -0.004 0.000 1.084 78 R CB 0.794 31.096 30.300 0.003 0.000 1.205 78 R HN 0.006 nan 8.270 nan 0.000 0.515 79 K N -0.428 119.973 120.400 0.002 0.000 2.450 79 K HA 0.161 4.481 4.320 -0.000 0.000 0.206 79 K C -0.472 176.132 176.600 0.008 0.000 1.148 79 K CA 0.285 56.575 56.287 0.004 0.000 1.014 79 K CB 1.467 33.967 32.500 0.001 0.000 0.966 79 K HN 0.385 nan 8.250 nan 0.000 0.566 80 T N 1.865 116.425 114.554 0.009 0.000 2.756 80 T HA 0.243 4.593 4.350 -0.000 0.000 0.290 80 T C -0.273 174.436 174.700 0.015 0.000 0.985 80 T CA -0.422 61.685 62.100 0.012 0.000 0.955 80 T CB 1.711 70.586 68.868 0.012 0.000 0.930 80 T HN -0.231 nan 8.240 nan 0.000 0.451 81 V N 5.426 125.350 119.914 0.017 0.000 2.479 81 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 81 V C 1.219 177.323 176.094 0.018 0.000 1.031 81 V CA -0.371 61.941 62.300 0.020 0.000 1.038 81 V CB 0.309 32.144 31.823 0.020 0.000 0.981 81 V HN 1.055 nan 8.190 nan 0.000 0.478 82 T N 2.376 116.940 114.554 0.016 0.000 2.912 82 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 82 T C 1.270 175.981 174.700 0.019 0.000 0.989 82 T CA -0.090 62.022 62.100 0.020 0.000 0.995 82 T CB 1.819 70.697 68.868 0.016 0.000 1.077 82 T HN 0.649 nan 8.240 nan 0.000 0.531 83 A N 0.985 123.830 122.820 0.043 0.000 1.883 83 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 83 A C 2.257 179.862 177.584 0.035 0.000 1.186 83 A CA 2.026 54.086 52.037 0.037 0.000 0.624 83 A CB -1.079 18.020 19.000 0.165 0.000 0.822 83 A HN 0.820 nan 8.150 nan 0.000 0.444 84 M N 0.321 119.959 119.600 0.063 0.000 2.149 84 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 84 M C 1.147 177.467 176.300 0.034 0.000 1.064 84 M CA 1.859 57.208 55.300 0.081 0.000 1.102 84 M CB -0.753 31.887 32.600 0.067 0.000 1.369 84 M HN 0.416 nan 8.290 nan 0.000 0.408 85 D N -0.893 119.485 120.400 -0.036 0.000 2.117 85 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 85 D C 2.127 178.422 176.300 -0.008 0.000 0.987 85 D CA 1.464 55.422 54.000 -0.069 0.000 0.829 85 D CB -0.374 40.432 40.800 0.011 0.000 0.961 85 D HN 0.276 nan 8.370 nan 0.000 0.460 86 V N 0.759 120.672 119.914 -0.002 0.000 2.358 86 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 86 V C 2.682 178.766 176.094 -0.016 0.000 1.047 86 V CA 0.884 63.173 62.300 -0.018 0.000 1.035 86 V CB -0.336 31.442 31.823 -0.075 0.000 0.658 86 V HN 0.043 nan 8.190 nan 0.000 0.452 87 V N -1.109 118.803 119.914 -0.003 0.000 2.287 87 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 87 V C 2.209 178.300 176.094 -0.006 0.000 1.053 87 V CA 2.199 64.505 62.300 0.010 0.000 1.027 87 V CB -0.777 31.080 31.823 0.057 0.000 0.646 87 V HN 0.516 nan 8.190 nan 0.000 0.447 88 Y N 0.525 120.701 120.300 -0.206 0.000 2.224 88 Y HA -0.171 4.379 4.550 -0.000 0.000 0.289 88 Y C 2.490 178.287 175.900 -0.171 0.000 1.146 88 Y CA 1.384 59.281 58.100 -0.338 0.000 1.182 88 Y CB -0.796 37.135 38.460 -0.882 0.000 0.983 88 Y HN 0.193 nan 8.280 nan 0.000 0.524 89 A N -0.313 122.560 122.820 0.089 0.000 1.898 89 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 89 A C 2.250 179.869 177.584 0.060 0.000 1.181 89 A CA 1.447 53.599 52.037 0.191 0.000 0.620 89 A CB -1.029 18.061 19.000 0.150 0.000 0.819 89 A HN 0.466 nan 8.150 nan 0.000 0.442 90 L N -0.924 120.303 121.223 0.007 0.000 2.046 90 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 90 L C 2.591 179.460 176.870 -0.002 0.000 1.077 90 L CA 1.734 56.566 54.840 -0.013 0.000 0.747 90 L CB -0.336 41.723 42.059 -0.000 0.000 0.896 90 L HN 0.304 nan 8.230 nan 0.000 0.432 91 K N 0.419 120.810 120.400 -0.017 0.000 2.063 91 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 91 K C 2.162 178.763 176.600 0.002 0.000 1.048 91 K CA 1.390 57.659 56.287 -0.030 0.000 0.928 91 K CB -0.116 32.320 32.500 -0.107 0.000 0.713 91 K HN 0.055 nan 8.250 nan 0.000 0.442 92 R N -0.056 120.468 120.500 0.041 0.000 2.159 92 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 92 R C 1.649 177.961 176.300 0.021 0.000 1.131 92 R CA 1.220 57.353 56.100 0.056 0.000 0.982 92 R CB -0.140 30.225 30.300 0.108 0.000 0.868 92 R HN 0.274 nan 8.270 nan 0.000 0.453 93 Q N -0.859 118.944 119.800 0.005 0.000 2.365 93 Q HA 0.116 4.456 4.340 -0.000 0.000 0.203 93 Q C 0.706 176.716 176.000 0.017 0.000 0.929 93 Q CA 0.614 56.414 55.803 -0.005 0.000 0.948 93 Q CB 0.562 29.273 28.738 -0.044 0.000 1.043 93 Q HN 0.528 nan 8.270 nan 0.000 0.505 94 G N 0.417 109.226 108.800 0.014 0.000 2.159 94 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.256 94 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.256 94 G C -0.112 174.798 174.900 0.017 0.000 0.977 94 G CA 0.055 45.164 45.100 0.014 0.000 0.652 94 G HN 0.285 nan 8.290 nan 0.000 0.531 95 R N 0.346 120.860 120.500 0.025 0.000 2.338 95 R HA 0.574 4.914 4.340 -0.000 0.000 0.317 95 R C -0.755 175.551 176.300 0.011 0.000 0.968 95 R CA -0.408 55.709 56.100 0.029 0.000 0.849 95 R CB 1.489 31.836 30.300 0.080 0.000 1.128 95 R HN 0.110 nan 8.270 nan 0.000 0.448 96 T N 3.932 118.479 114.554 -0.010 0.000 2.758 96 T HA 0.281 4.631 4.350 -0.000 0.000 0.285 96 T C -0.839 173.858 174.700 -0.004 0.000 0.981 96 T CA -0.528 61.573 62.100 0.003 0.000 0.965 96 T CB 0.824 69.693 68.868 0.002 0.000 0.927 96 T HN 0.183 nan 8.240 nan 0.000 0.448 97 L N 4.985 126.262 121.223 0.089 0.000 2.296 97 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 97 L C -1.502 175.590 176.870 0.370 0.000 1.023 97 L CA -0.588 54.339 54.840 0.146 0.000 0.812 97 L CB 0.420 42.540 42.059 0.101 0.000 1.223 97 L HN 0.460 nan 8.230 nan 0.000 0.421 98 Y N 3.740 124.115 120.300 0.125 0.000 2.361 98 Y HA 0.647 5.197 4.550 -0.000 0.000 0.332 98 Y C 1.200 177.201 175.900 0.168 0.000 1.101 98 Y CA -1.024 57.145 58.100 0.115 0.000 1.137 98 Y CB 1.927 40.423 38.460 0.060 0.000 1.207 98 Y HN 0.739 nan 8.280 nan 0.000 0.463 99 G N 1.187 110.121 108.800 0.222 0.000 2.229 99 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.189 99 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.189 99 G C 0.014 174.745 174.900 -0.281 0.000 1.000 99 G CA -0.362 44.718 45.100 -0.033 0.000 0.663 99 G HN 0.441 nan 8.290 nan 0.000 0.493 100 F N 1.645 121.622 119.950 0.046 0.000 2.805 100 F HA 0.501 5.028 4.527 -0.000 0.000 0.317 100 F C 1.846 177.661 175.800 0.025 0.000 1.146 100 F CA 0.279 58.300 58.000 0.036 0.000 1.265 100 F CB 1.055 40.082 39.000 0.046 0.000 0.992 100 F HN 0.173 nan 8.300 nan 0.000 0.511 101 G N -0.181 108.687 108.800 0.114 0.000 2.939 101 G HA2 0.224 4.184 3.960 -0.000 0.000 0.210 101 G HA3 0.224 4.184 3.960 -0.000 0.000 0.210 101 G C 1.097 176.019 174.900 0.037 0.000 1.160 101 G CA 0.302 45.446 45.100 0.073 0.000 0.770 101 G HN 0.442 nan 8.290 nan 0.000 0.543 102 G N 0.000 108.806 108.800 0.011 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925