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 3knb_1_B DATA FIRST_RESID 10 DATA SEQUENCE QGSPPCFLRF PRPVRVVSGA EAELKCVVLG EPPPVVVWEK GGQQLAASER DATA SEQUENCE LSFPADGAEH GLLLTAALPT DAGVYVCRAR NAAGEAYAAA AVTVLE 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 10 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 10 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 11 G N 1.406 110.198 108.800 -0.013 0.000 2.796 11 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.571 11 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.571 11 G C -0.542 174.347 174.900 -0.019 0.000 1.370 11 G CA 0.128 45.218 45.100 -0.017 0.000 0.856 11 G HN 1.230 nan 8.290 nan 0.000 0.538 12 S N -0.274 115.410 115.700 -0.026 0.000 2.533 12 S HA 0.843 5.313 4.470 -0.001 0.000 0.271 12 S C -2.933 171.641 174.600 -0.044 0.000 1.143 12 S CA -0.538 57.645 58.200 -0.029 0.000 0.891 12 S CB 3.274 66.459 63.200 -0.025 0.000 1.105 12 S HN 0.879 nan 8.310 nan 0.000 0.468 13 P HA 0.391 nan 4.420 nan 0.000 0.272 13 P C -2.805 174.436 177.300 -0.099 0.000 1.240 13 P CA -1.394 61.667 63.100 -0.065 0.000 0.791 13 P CB -1.070 30.602 31.700 -0.046 0.000 0.978 14 P HA 0.076 nan 4.420 nan 0.000 0.269 14 P C -0.426 176.710 177.300 -0.274 0.000 1.209 14 P CA 0.239 63.197 63.100 -0.237 0.000 0.776 14 P CB 0.144 31.658 31.700 -0.310 0.000 0.876 15 C N 0.667 119.766 119.300 -0.336 0.000 3.241 15 C HA 0.661 5.121 4.460 -0.001 0.000 0.312 15 C C -1.220 173.525 174.990 -0.408 0.000 1.350 15 C CA -1.138 57.695 59.018 -0.309 0.000 1.415 15 C CB 0.488 28.174 27.740 -0.090 0.000 1.770 15 C HN 0.315 nan 8.230 nan 0.000 0.466 16 F N 1.854 121.831 119.950 0.046 0.000 2.391 16 F HA 0.506 5.032 4.527 -0.001 0.000 0.359 16 F C 1.041 176.891 175.800 0.083 0.000 1.122 16 F CA -0.723 57.318 58.000 0.069 0.000 1.120 16 F CB 1.300 40.382 39.000 0.137 0.000 1.142 16 F HN 0.660 nan 8.300 nan 0.000 0.483 17 L N 2.875 124.222 121.223 0.206 0.000 2.072 17 L HA 0.111 4.451 4.340 -0.001 0.000 0.205 17 L C 0.910 177.892 176.870 0.188 0.000 1.079 17 L CA 1.492 56.428 54.840 0.159 0.000 0.752 17 L CB -0.175 41.949 42.059 0.108 0.000 0.906 17 L HN 0.582 nan 8.230 nan 0.000 0.436 18 R N -0.605 120.030 120.500 0.225 0.000 2.513 18 R HA 0.240 4.579 4.340 -0.001 0.000 0.301 18 R C -1.477 174.973 176.300 0.251 0.000 0.968 18 R CA -0.737 55.490 56.100 0.213 0.000 0.872 18 R CB 0.877 31.270 30.300 0.156 0.000 1.177 18 R HN 0.017 nan 8.270 nan 0.000 0.444 19 F N 6.290 126.276 119.950 0.061 0.000 2.384 19 F HA 0.473 4.999 4.527 -0.001 0.000 0.338 19 F C -1.841 173.941 175.800 -0.030 0.000 1.103 19 F CA -2.395 55.562 58.000 -0.072 0.000 1.157 19 F CB 1.173 40.109 39.000 -0.106 0.000 1.167 19 F HN 0.448 nan 8.300 nan 0.000 0.529 20 P HA 0.092 nan 4.420 nan 0.000 0.274 20 P C -0.910 176.347 177.300 -0.072 0.000 1.291 20 P CA -0.034 62.913 63.100 -0.256 0.000 0.815 20 P CB 0.311 31.885 31.700 -0.210 0.000 0.897 21 R N 4.767 125.334 120.500 0.112 0.000 2.560 21 R HA 0.379 4.719 4.340 -0.001 0.000 0.270 21 R C -1.961 174.397 176.300 0.097 0.000 1.074 21 R CA -2.075 54.125 56.100 0.167 0.000 1.140 21 R CB -0.509 29.873 30.300 0.137 0.000 1.073 21 R HN 0.376 nan 8.270 nan 0.000 0.527 22 P HA 0.027 nan 4.420 nan 0.000 0.269 22 P C -0.368 176.955 177.300 0.038 0.000 1.215 22 P CA -0.108 63.036 63.100 0.073 0.000 0.780 22 P CB 0.587 32.333 31.700 0.078 0.000 0.898 23 V N 0.266 120.190 119.914 0.017 0.000 2.680 23 V HA 0.660 4.780 4.120 -0.001 0.000 0.309 23 V C -0.297 175.798 176.094 0.001 0.000 1.052 23 V CA -1.041 61.256 62.300 -0.006 0.000 0.908 23 V CB 2.095 33.892 31.823 -0.045 0.000 1.001 23 V HN 0.375 nan 8.190 nan 0.000 0.431 24 R N 2.760 123.260 120.500 -0.001 0.000 2.439 24 R HA 0.851 5.190 4.340 -0.001 0.000 0.310 24 R C -1.347 174.949 176.300 -0.007 0.000 0.955 24 R CA -0.597 55.504 56.100 0.003 0.000 0.853 24 R CB 2.177 32.482 30.300 0.008 0.000 1.171 24 R HN 0.724 nan 8.270 nan 0.000 0.449 25 V N 3.621 123.530 119.914 -0.009 0.000 2.888 25 V HA 0.359 4.478 4.120 -0.001 0.000 0.309 25 V C -0.737 175.350 176.094 -0.011 0.000 1.114 25 V CA -0.903 61.386 62.300 -0.017 0.000 0.940 25 V CB 2.460 34.264 31.823 -0.031 0.000 1.021 25 V HN 0.530 nan 8.190 nan 0.000 0.426 26 V N 5.619 125.525 119.914 -0.013 0.000 2.715 26 V HA 0.391 4.511 4.120 -0.001 0.000 0.299 26 V C 0.874 176.961 176.094 -0.012 0.000 1.054 26 V CA 0.820 63.114 62.300 -0.010 0.000 1.077 26 V CB 1.741 33.558 31.823 -0.010 0.000 0.972 26 V HN 1.247 nan 8.190 nan 0.000 0.484 27 S N 4.802 120.498 115.700 -0.008 0.000 2.575 27 S HA 0.361 4.830 4.470 -0.001 0.000 0.295 27 S C 1.230 175.823 174.600 -0.012 0.000 1.267 27 S CA 0.930 59.125 58.200 -0.008 0.000 1.074 27 S CB -0.279 62.918 63.200 -0.004 0.000 0.829 27 S HN 2.340 nan 8.310 nan 0.000 0.497 28 G N 2.826 111.616 108.800 -0.017 0.000 2.213 28 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.226 28 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.226 28 G C 0.198 175.082 174.900 -0.026 0.000 0.992 28 G CA 0.006 45.095 45.100 -0.020 0.000 0.632 28 G HN 1.405 nan 8.290 nan 0.000 0.511 29 A N 0.160 122.963 122.820 -0.029 0.000 2.279 29 A HA 0.731 5.050 4.320 -0.001 0.000 0.303 29 A C 0.346 177.901 177.584 -0.048 0.000 1.108 29 A CA 0.455 52.471 52.037 -0.035 0.000 0.830 29 A CB 0.702 19.684 19.000 -0.030 0.000 1.106 29 A HN 0.653 nan 8.150 nan 0.000 0.493 30 E N 0.265 120.432 120.200 -0.055 0.000 2.384 30 E HA 0.442 4.791 4.350 -0.001 0.000 0.266 30 E C -0.254 176.296 176.600 -0.084 0.000 1.012 30 E CA -0.004 56.352 56.400 -0.074 0.000 0.901 30 E CB 0.559 30.216 29.700 -0.072 0.000 0.967 30 E HN 0.772 nan 8.360 nan 0.000 0.435 31 A N 4.530 127.282 122.820 -0.115 0.000 2.414 31 A HA 0.473 4.793 4.320 -0.001 0.000 0.306 31 A C -1.061 176.412 177.584 -0.184 0.000 1.054 31 A CA -0.630 51.328 52.037 -0.131 0.000 0.724 31 A CB 1.661 20.583 19.000 -0.130 0.000 1.267 31 A HN 0.729 nan 8.150 nan 0.000 0.418 32 E N 2.168 122.264 120.200 -0.174 0.000 2.278 32 E HA 0.518 4.868 4.350 -0.001 0.000 0.272 32 E C -1.611 174.868 176.600 -0.202 0.000 0.890 32 E CA -0.496 55.773 56.400 -0.217 0.000 0.770 32 E CB 1.300 30.900 29.700 -0.167 0.000 1.212 32 E HN 0.677 nan 8.360 nan 0.000 0.415 33 L N 4.229 125.272 121.223 -0.300 0.000 2.331 33 L HA 0.410 4.750 4.340 -0.001 0.000 0.278 33 L C -0.024 176.780 176.870 -0.110 0.000 1.106 33 L CA -0.150 54.558 54.840 -0.220 0.000 0.824 33 L CB 0.707 42.543 42.059 -0.371 0.000 1.142 33 L HN 0.354 nan 8.230 nan 0.000 0.443 34 K N 3.388 123.793 120.400 0.008 0.000 2.345 34 K HA 0.673 4.993 4.320 -0.001 0.000 0.255 34 K C -1.126 175.560 176.600 0.143 0.000 0.934 34 K CA -0.623 55.709 56.287 0.076 0.000 0.801 34 K CB 2.150 34.675 32.500 0.042 0.000 1.137 34 K HN 0.753 nan 8.250 nan 0.000 0.424 35 C N -0.794 118.641 119.300 0.225 0.000 2.891 35 C HA 0.623 5.083 4.460 -0.001 0.000 0.342 35 C C -0.743 174.414 174.990 0.278 0.000 1.126 35 C CA -0.955 58.206 59.018 0.237 0.000 1.322 35 C CB 0.276 28.166 27.740 0.249 0.000 1.763 35 C HN 0.501 nan 8.230 nan 0.000 0.491 36 V N 3.212 123.277 119.914 0.252 0.000 2.384 36 V HA 0.661 4.781 4.120 -0.001 0.000 0.287 36 V C -0.180 176.033 176.094 0.200 0.000 1.020 36 V CA -0.265 62.169 62.300 0.223 0.000 0.850 36 V CB 1.446 33.362 31.823 0.155 0.000 0.987 36 V HN 0.850 nan 8.190 nan 0.000 0.436 37 V N 6.746 126.748 119.914 0.147 0.000 2.448 37 V HA 0.550 4.670 4.120 -0.001 0.000 0.295 37 V C -0.119 175.952 176.094 -0.040 0.000 1.025 37 V CA -0.411 61.857 62.300 -0.053 0.000 0.859 37 V CB 1.703 33.389 31.823 -0.227 0.000 0.988 37 V HN 0.648 nan 8.190 nan 0.000 0.431 38 L N 3.414 124.584 121.223 -0.089 0.000 2.298 38 L HA 1.074 5.414 4.340 -0.001 0.000 0.268 38 L C 0.504 177.315 176.870 -0.097 0.000 1.010 38 L CA -0.555 54.252 54.840 -0.056 0.000 0.812 38 L CB 2.145 44.190 42.059 -0.024 0.000 1.331 38 L HN 0.858 nan 8.230 nan 0.000 0.450 39 G N 0.273 109.034 108.800 -0.064 0.000 2.337 39 G HA2 0.231 4.191 3.960 -0.001 0.000 0.310 39 G HA3 0.231 4.191 3.960 -0.001 0.000 0.310 39 G C -1.979 172.893 174.900 -0.047 0.000 1.534 39 G CA -0.752 44.306 45.100 -0.070 0.000 0.982 39 G HN 0.335 nan 8.290 nan 0.000 0.672 40 E N 0.992 121.167 120.200 -0.042 0.000 2.244 40 E HA 0.430 4.779 4.350 -0.001 0.000 0.260 40 E C -2.557 174.023 176.600 -0.032 0.000 0.884 40 E CA -1.434 54.948 56.400 -0.030 0.000 0.777 40 E CB 2.712 32.399 29.700 -0.021 0.000 1.197 40 E HN 0.245 nan 8.360 nan 0.000 0.416 41 P HA 0.157 nan 4.420 nan 0.000 0.272 41 P C -2.548 174.732 177.300 -0.034 0.000 1.240 41 P CA -1.373 61.711 63.100 -0.027 0.000 0.791 41 P CB -0.189 31.497 31.700 -0.024 0.000 0.978 42 P HA 0.077 nan 4.420 nan 0.000 0.261 42 P C -2.277 174.998 177.300 -0.041 0.000 1.183 42 P CA -0.349 62.740 63.100 -0.019 0.000 0.761 42 P CB -0.974 30.733 31.700 0.012 0.000 0.785 43 P HA 0.026 nan 4.420 nan 0.000 0.271 43 P C -0.541 176.682 177.300 -0.129 0.000 1.218 43 P CA 0.031 63.052 63.100 -0.132 0.000 0.780 43 P CB 0.422 31.994 31.700 -0.213 0.000 0.901 44 V N 3.789 123.627 119.914 -0.128 0.000 2.488 44 V HA 0.119 4.239 4.120 -0.001 0.000 0.277 44 V C 0.387 176.354 176.094 -0.211 0.000 1.046 44 V CA -0.076 62.151 62.300 -0.122 0.000 0.986 44 V CB 1.041 32.809 31.823 -0.092 0.000 0.989 44 V HN 0.225 nan 8.190 nan 0.000 0.475 45 V N 5.870 125.638 119.914 -0.243 0.000 2.459 45 V HA 0.557 4.677 4.120 -0.001 0.000 0.295 45 V C -0.208 175.739 176.094 -0.245 0.000 1.029 45 V CA -0.489 61.602 62.300 -0.348 0.000 0.874 45 V CB 1.861 33.345 31.823 -0.565 0.000 0.985 45 V HN 0.607 nan 8.190 nan 0.000 0.438 46 V N 3.466 123.199 119.914 -0.301 0.000 2.638 46 V HA 0.499 4.619 4.120 -0.001 0.000 0.306 46 V C -1.210 174.742 176.094 -0.237 0.000 1.052 46 V CA -0.809 61.363 62.300 -0.214 0.000 0.885 46 V CB 2.108 33.837 31.823 -0.157 0.000 0.999 46 V HN 0.900 nan 8.190 nan 0.000 0.424 47 W N 2.460 123.665 121.300 -0.159 0.000 2.469 47 W HA 0.692 5.352 4.660 0.000 0.000 0.320 47 W C 0.337 176.877 176.519 0.035 0.000 1.086 47 W CA -0.257 57.094 57.345 0.010 0.000 1.211 47 W CB 1.194 30.768 29.460 0.190 0.000 1.298 47 W HN 0.548 nan 8.180 nan 0.000 0.525 48 E N 1.588 121.977 120.200 0.314 0.000 2.339 48 E HA 0.632 4.982 4.350 -0.001 0.000 0.262 48 E C -1.264 175.467 176.600 0.217 0.000 0.934 48 E CA -1.523 55.003 56.400 0.211 0.000 0.802 48 E CB 2.556 32.324 29.700 0.114 0.000 1.275 48 E HN 0.206 nan 8.360 nan 0.000 0.427 49 K N -0.059 120.391 120.400 0.084 0.000 2.581 49 K HA 0.387 4.706 4.320 -0.001 0.000 0.249 49 K C -0.210 176.353 176.600 -0.062 0.000 0.966 49 K CA 0.041 56.279 56.287 -0.082 0.000 0.811 49 K CB 1.451 33.784 32.500 -0.279 0.000 1.223 49 K HN 0.734 nan 8.250 nan 0.000 0.438 50 G N 2.518 111.277 108.800 -0.068 0.000 2.225 50 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.267 50 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.267 50 G C 0.748 175.642 174.900 -0.009 0.000 1.024 50 G CA 0.641 45.717 45.100 -0.039 0.000 0.784 50 G HN 1.589 nan 8.290 nan 0.000 0.507 51 G N -3.686 105.119 108.800 0.008 0.000 2.176 51 G HA2 0.340 4.300 3.960 -0.001 0.000 0.253 51 G HA3 0.340 4.300 3.960 -0.001 0.000 0.253 51 G C 0.376 175.292 174.900 0.026 0.000 0.979 51 G CA 1.526 46.638 45.100 0.020 0.000 0.641 51 G HN 2.300 nan 8.290 nan 0.000 0.530 52 Q N -0.839 118.977 119.800 0.028 0.000 2.316 52 Q HA 0.923 5.263 4.340 -0.001 0.000 0.264 52 Q C 0.028 176.061 176.000 0.055 0.000 0.987 52 Q CA 0.925 56.748 55.803 0.035 0.000 0.852 52 Q CB 0.640 29.395 28.738 0.029 0.000 1.287 52 Q HN 2.128 nan 8.270 nan 0.000 0.448 53 Q N 1.427 121.255 119.800 0.047 0.000 2.337 53 Q HA 0.588 4.928 4.340 -0.001 0.000 0.270 53 Q C -0.039 176.002 176.000 0.068 0.000 1.002 53 Q CA -0.065 55.767 55.803 0.049 0.000 0.888 53 Q CB 0.026 28.772 28.738 0.013 0.000 1.222 53 Q HN 0.783 nan 8.270 nan 0.000 0.400 54 L N 1.251 122.535 121.223 0.101 0.000 2.375 54 L HA 0.717 5.056 4.340 -0.001 0.000 0.271 54 L C 0.587 177.525 176.870 0.114 0.000 1.107 54 L CA -0.699 54.245 54.840 0.172 0.000 0.806 54 L CB 1.686 43.978 42.059 0.389 0.000 1.146 54 L HN 0.865 nan 8.230 nan 0.000 0.447 55 A N 1.983 124.908 122.820 0.175 0.000 2.330 55 A HA 0.774 5.093 4.320 -0.001 0.000 0.327 55 A C -0.011 177.742 177.584 0.283 0.000 1.155 55 A CA -0.576 51.555 52.037 0.158 0.000 0.803 55 A CB 1.232 20.291 19.000 0.099 0.000 1.208 55 A HN 0.781 nan 8.150 nan 0.000 0.477 56 A N 1.795 124.800 122.820 0.308 0.000 2.531 56 A HA 0.534 4.854 4.320 -0.001 0.000 0.236 56 A C 0.864 178.535 177.584 0.145 0.000 1.062 56 A CA 0.792 53.013 52.037 0.307 0.000 0.760 56 A CB -0.324 18.832 19.000 0.259 0.000 0.995 56 A HN 2.320 nan 8.150 nan 0.000 0.501 57 S N -0.168 115.578 115.700 0.077 0.000 2.790 57 S HA 0.675 5.144 4.470 -0.001 0.000 0.292 57 S C 0.836 175.436 174.600 0.000 0.000 1.197 57 S CA 0.418 58.640 58.200 0.037 0.000 0.851 57 S CB 0.618 63.839 63.200 0.035 0.000 1.217 57 S HN 1.407 nan 8.310 nan 0.000 0.526 58 E N 0.346 120.544 120.200 -0.005 0.000 2.338 58 E HA 0.005 4.354 4.350 -0.001 0.000 0.197 58 E C 1.825 178.401 176.600 -0.040 0.000 1.007 58 E CA 1.321 57.710 56.400 -0.019 0.000 0.849 58 E CB -0.674 29.019 29.700 -0.011 0.000 0.774 58 E HN 0.719 nan 8.360 nan 0.000 0.506 59 R N -1.663 118.810 120.500 -0.046 0.000 2.446 59 R HA 0.413 4.753 4.340 -0.001 0.000 0.254 59 R C 0.124 176.356 176.300 -0.114 0.000 0.918 59 R CA -0.276 55.785 56.100 -0.066 0.000 1.069 59 R CB 0.015 30.289 30.300 -0.043 0.000 1.194 59 R HN 0.262 nan 8.270 nan 0.000 0.534 60 L N 1.712 122.857 121.223 -0.131 0.000 2.404 60 L HA 0.501 4.840 4.340 -0.001 0.000 0.272 60 L C -1.151 175.503 176.870 -0.360 0.000 0.980 60 L CA -0.345 54.338 54.840 -0.260 0.000 0.836 60 L CB 2.226 44.185 42.059 -0.166 0.000 1.238 60 L HN 0.334 nan 8.230 nan 0.000 0.408 61 S N 2.708 118.071 115.700 -0.562 0.000 2.667 61 S HA 0.739 5.208 4.470 -0.001 0.000 0.292 61 S C -0.711 173.375 174.600 -0.856 0.000 1.126 61 S CA -0.542 57.368 58.200 -0.483 0.000 0.881 61 S CB 1.441 64.515 63.200 -0.210 0.000 1.132 61 S HN 0.336 nan 8.310 nan 0.000 0.492 62 F N 0.747 120.672 119.950 -0.043 0.000 2.542 62 F HA 0.411 4.938 4.527 -0.001 0.000 0.323 62 F C -2.647 173.164 175.800 0.018 0.000 1.411 62 F CA -1.860 56.130 58.000 -0.016 0.000 1.124 62 F CB 0.618 39.661 39.000 0.072 0.000 1.331 62 F HN 0.296 nan 8.300 nan 0.000 0.560 63 P HA 0.079 nan 4.420 nan 0.000 0.258 63 P C -0.469 176.854 177.300 0.038 0.000 1.172 63 P CA 0.436 63.548 63.100 0.020 0.000 0.762 63 P CB 0.604 32.283 31.700 -0.034 0.000 0.764 64 A N 2.894 125.713 122.820 -0.001 0.000 2.343 64 A HA 0.545 4.864 4.320 -0.001 0.000 0.308 64 A C -0.919 176.572 177.584 -0.155 0.000 1.092 64 A CA -0.319 51.632 52.037 -0.143 0.000 0.751 64 A CB 0.979 19.955 19.000 -0.040 0.000 1.203 64 A HN 0.405 nan 8.150 nan 0.000 0.452 65 D N 2.103 122.368 120.400 -0.225 0.000 2.330 65 D HA 0.494 5.134 4.640 -0.001 0.000 0.249 65 D C 0.926 177.150 176.300 -0.127 0.000 1.306 65 D CA 1.121 55.046 54.000 -0.124 0.000 0.956 65 D CB 0.578 41.333 40.800 -0.076 0.000 1.261 65 D HN 1.327 nan 8.370 nan 0.000 0.544 66 G N 2.908 111.651 108.800 -0.095 0.000 2.622 66 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.307 66 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.307 66 G C 1.255 176.121 174.900 -0.055 0.000 1.226 66 G CA 0.841 45.912 45.100 -0.048 0.000 0.997 66 G HN 1.122 nan 8.290 nan 0.000 0.551 67 A N 0.274 123.102 122.820 0.013 0.000 2.119 67 A HA 0.313 4.633 4.320 -0.001 0.000 0.217 67 A C 1.168 178.830 177.584 0.130 0.000 1.153 67 A CA 1.760 53.863 52.037 0.110 0.000 0.692 67 A CB -0.291 18.762 19.000 0.088 0.000 0.799 67 A HN 0.679 nan 8.150 nan 0.000 0.458 68 E N 0.408 120.588 120.200 -0.033 0.000 2.324 68 E HA 0.305 4.655 4.350 -0.001 0.000 0.271 68 E C -1.032 175.442 176.600 -0.210 0.000 1.028 68 E CA 0.188 56.574 56.400 -0.024 0.000 0.890 68 E CB 0.230 29.910 29.700 -0.034 0.000 1.004 68 E HN 0.604 nan 8.360 nan 0.000 0.431 69 H N 0.405 119.556 119.070 0.135 0.000 2.717 69 H HA 0.585 5.140 4.556 -0.000 0.000 0.366 69 H C -0.146 175.316 175.328 0.224 0.000 1.132 69 H CA -0.670 55.501 56.048 0.205 0.000 1.180 69 H CB 2.191 32.112 29.762 0.266 0.000 1.678 69 H HN 0.599 nan 8.280 nan 0.000 0.537 70 G N 1.286 110.247 108.800 0.268 0.000 2.612 70 G HA2 0.496 4.456 3.960 -0.001 0.000 0.298 70 G HA3 0.496 4.456 3.960 -0.001 0.000 0.298 70 G C -1.645 173.165 174.900 -0.150 0.000 1.336 70 G CA -0.841 44.293 45.100 0.056 0.000 0.953 70 G HN 0.618 nan 8.290 nan 0.000 0.482 71 L N 1.573 122.458 121.223 -0.564 0.000 2.298 71 L HA 0.756 5.095 4.340 -0.001 0.000 0.284 71 L C -1.302 175.177 176.870 -0.651 0.000 1.013 71 L CA -1.003 53.299 54.840 -0.895 0.000 0.824 71 L CB 1.364 42.548 42.059 -1.459 0.000 1.221 71 L HN 0.419 nan 8.230 nan 0.000 0.418 72 L N 6.187 127.046 121.223 -0.605 0.000 2.325 72 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 72 L C -1.324 175.315 176.870 -0.386 0.000 1.004 72 L CA -0.165 54.431 54.840 -0.406 0.000 0.823 72 L CB 1.561 43.443 42.059 -0.296 0.000 1.236 72 L HN 0.568 nan 8.230 nan 0.000 0.415 73 L N 5.111 126.153 121.223 -0.301 0.000 2.265 73 L HA 0.345 4.684 4.340 -0.001 0.000 0.289 73 L C 1.475 178.250 176.870 -0.158 0.000 1.033 73 L CA -0.179 54.526 54.840 -0.224 0.000 0.814 73 L CB 1.663 43.604 42.059 -0.197 0.000 1.203 73 L HN 0.865 nan 8.230 nan 0.000 0.423 74 T N 0.104 114.579 114.554 -0.132 0.000 2.746 74 T HA -0.049 4.301 4.350 -0.001 0.000 0.267 74 T C 0.707 175.362 174.700 -0.075 0.000 1.039 74 T CA 0.878 62.920 62.100 -0.097 0.000 1.142 74 T CB 0.061 68.882 68.868 -0.079 0.000 0.866 74 T HN 0.583 nan 8.240 nan 0.000 0.444 75 A N 0.562 123.341 122.820 -0.068 0.000 2.611 75 A HA 0.782 5.102 4.320 -0.001 0.000 0.282 75 A C -0.067 177.490 177.584 -0.045 0.000 1.114 75 A CA -0.508 51.499 52.037 -0.050 0.000 0.800 75 A CB 0.743 19.721 19.000 -0.038 0.000 1.325 75 A HN 0.786 nan 8.150 nan 0.000 0.411 76 A N 2.444 125.236 122.820 -0.046 0.000 2.462 76 A HA 0.654 4.974 4.320 -0.001 0.000 0.243 76 A C -0.097 177.477 177.584 -0.017 0.000 1.076 76 A CA 0.298 52.314 52.037 -0.036 0.000 0.773 76 A CB 0.031 19.008 19.000 -0.039 0.000 1.010 76 A HN 0.914 nan 8.150 nan 0.000 0.493 77 L N 2.670 123.890 121.223 -0.004 0.000 2.323 77 L HA 0.390 4.730 4.340 -0.001 0.000 0.265 77 L C -1.663 175.216 176.870 0.014 0.000 1.012 77 L CA -2.079 52.764 54.840 0.003 0.000 0.820 77 L CB 2.237 44.299 42.059 0.005 0.000 1.334 77 L HN 0.422 nan 8.230 nan 0.000 0.427 78 P HA -0.194 nan 4.420 nan 0.000 0.217 78 P C 1.417 178.731 177.300 0.024 0.000 1.148 78 P CA 1.291 64.401 63.100 0.017 0.000 0.834 78 P CB 0.185 31.892 31.700 0.012 0.000 0.783 79 T N -1.889 112.679 114.554 0.023 0.000 3.072 79 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 79 T C 1.167 175.893 174.700 0.043 0.000 1.127 79 T CA 0.963 63.078 62.100 0.025 0.000 1.107 79 T CB -0.810 68.069 68.868 0.019 0.000 0.910 79 T HN -0.006 nan 8.240 nan 0.000 0.513 80 D N 1.241 121.679 120.400 0.064 0.000 2.347 80 D HA 0.223 4.863 4.640 -0.001 0.000 0.213 80 D C 0.996 177.403 176.300 0.178 0.000 0.985 80 D CA 0.175 54.253 54.000 0.131 0.000 0.879 80 D CB -0.109 40.752 40.800 0.101 0.000 0.919 80 D HN 0.543 nan 8.370 nan 0.000 0.526 81 A N 0.371 123.253 122.820 0.103 0.000 2.483 81 A HA 0.502 4.822 4.320 -0.001 0.000 0.238 81 A C 1.035 178.666 177.584 0.079 0.000 1.070 81 A CA 0.854 52.953 52.037 0.103 0.000 0.770 81 A CB 0.266 19.300 19.000 0.057 0.000 1.008 81 A HN 0.302 nan 8.150 nan 0.000 0.497 82 G N -0.979 107.879 108.800 0.096 0.000 2.334 82 G HA2 0.357 4.316 3.960 -0.001 0.000 0.315 82 G HA3 0.357 4.316 3.960 -0.001 0.000 0.315 82 G C -1.069 173.862 174.900 0.051 0.000 1.284 82 G CA -0.336 44.774 45.100 0.017 0.000 0.985 82 G HN 1.388 nan 8.290 nan 0.000 0.504 83 V N 0.765 120.661 119.914 -0.029 0.000 2.439 83 V HA 0.602 4.722 4.120 -0.001 0.000 0.282 83 V C -0.539 175.526 176.094 -0.049 0.000 1.039 83 V CA -0.254 62.076 62.300 0.051 0.000 0.913 83 V CB 0.816 32.667 31.823 0.047 0.000 0.983 83 V HN 0.579 nan 8.190 nan 0.000 0.460 84 Y N 2.708 123.097 120.300 0.147 0.000 2.409 84 Y HA 0.645 5.195 4.550 -0.001 0.000 0.339 84 Y C 0.040 176.098 175.900 0.263 0.000 1.033 84 Y CA -0.871 57.372 58.100 0.238 0.000 1.094 84 Y CB 2.139 40.779 38.460 0.300 0.000 1.210 84 Y HN 0.337 nan 8.280 nan 0.000 0.456 85 V N 2.582 122.716 119.914 0.367 0.000 2.448 85 V HA 0.301 4.421 4.120 -0.001 0.000 0.295 85 V C -0.602 175.484 176.094 -0.014 0.000 1.025 85 V CA -1.082 61.321 62.300 0.172 0.000 0.859 85 V CB 1.219 33.126 31.823 0.140 0.000 0.988 85 V HN 0.980 nan 8.190 nan 0.000 0.431 86 C N 4.297 123.357 119.300 -0.399 0.000 2.239 86 C HA 0.788 5.247 4.460 -0.001 0.000 0.323 86 C C -0.007 174.676 174.990 -0.513 0.000 1.205 86 C CA -1.100 57.335 59.018 -0.972 0.000 1.584 86 C CB -0.264 26.315 27.740 -1.936 0.000 2.201 86 C HN 0.992 nan 8.230 nan 0.000 0.475 87 R N 3.134 123.341 120.500 -0.489 0.000 2.294 87 R HA 0.686 5.025 4.340 -0.001 0.000 0.319 87 R C -0.405 175.588 176.300 -0.512 0.000 0.984 87 R CA -0.059 55.704 56.100 -0.562 0.000 0.861 87 R CB 1.047 31.053 30.300 -0.489 0.000 1.104 87 R HN 0.966 nan 8.270 nan 0.000 0.451 88 A N 2.914 125.417 122.820 -0.528 0.000 2.330 88 A HA 0.817 5.136 4.320 -0.001 0.000 0.327 88 A C -0.734 176.626 177.584 -0.374 0.000 1.155 88 A CA -0.610 51.163 52.037 -0.440 0.000 0.803 88 A CB 1.425 20.127 19.000 -0.496 0.000 1.208 88 A HN 0.912 nan 8.150 nan 0.000 0.477 89 R N 1.936 122.272 120.500 -0.275 0.000 2.621 89 R HA 0.796 5.136 4.340 -0.001 0.000 0.284 89 R C -0.727 175.485 176.300 -0.147 0.000 0.998 89 R CA -0.248 55.734 56.100 -0.197 0.000 0.895 89 R CB 1.104 31.307 30.300 -0.161 0.000 1.195 89 R HN 1.518 nan 8.270 nan 0.000 0.450 90 N N 0.119 118.750 118.700 -0.115 0.000 3.316 90 N HA 0.572 5.312 4.740 -0.001 0.000 0.300 90 N C 1.061 176.535 175.510 -0.061 0.000 1.567 90 N CA 0.045 53.045 53.050 -0.083 0.000 0.821 90 N CB 1.021 39.459 38.487 -0.082 0.000 1.748 90 N HN 0.659 nan 8.380 nan 0.000 0.603 91 A N -0.392 122.400 122.820 -0.046 0.000 1.978 91 A HA 0.095 4.415 4.320 -0.001 0.000 0.220 91 A C 1.933 179.499 177.584 -0.031 0.000 1.170 91 A CA 2.510 54.527 52.037 -0.034 0.000 0.636 91 A CB -1.375 17.609 19.000 -0.027 0.000 0.810 91 A HN 0.919 nan 8.150 nan 0.000 0.448 92 A N -2.049 120.750 122.820 -0.036 0.000 2.072 92 A HA 0.494 4.814 4.320 -0.001 0.000 0.216 92 A C 1.280 178.846 177.584 -0.029 0.000 1.156 92 A CA 1.520 53.539 52.037 -0.030 0.000 0.701 92 A CB -0.362 18.619 19.000 -0.031 0.000 0.816 92 A HN 1.646 nan 8.150 nan 0.000 0.458 93 G N -1.435 107.341 108.800 -0.040 0.000 2.367 93 G HA2 0.446 4.406 3.960 -0.001 0.000 0.272 93 G HA3 0.446 4.406 3.960 -0.001 0.000 0.272 93 G C -1.753 173.111 174.900 -0.059 0.000 1.271 93 G CA -0.561 44.520 45.100 -0.032 0.000 0.893 93 G HN 0.183 nan 8.290 nan 0.000 0.485 94 E N -0.955 119.221 120.200 -0.040 0.000 2.367 94 E HA 0.657 5.006 4.350 -0.001 0.000 0.273 94 E C -0.600 175.951 176.600 -0.080 0.000 0.903 94 E CA -0.775 55.565 56.400 -0.101 0.000 0.764 94 E CB 2.538 32.217 29.700 -0.035 0.000 1.252 94 E HN 0.954 nan 8.360 nan 0.000 0.446 95 A N 1.957 124.632 122.820 -0.242 0.000 2.414 95 A HA 0.737 5.056 4.320 -0.001 0.000 0.306 95 A C -1.835 175.671 177.584 -0.130 0.000 1.054 95 A CA -0.488 51.484 52.037 -0.109 0.000 0.724 95 A CB 0.786 19.574 19.000 -0.354 0.000 1.267 95 A HN 0.572 nan 8.150 nan 0.000 0.418 96 Y N 0.109 120.551 120.300 0.238 0.000 2.442 96 Y HA 0.668 5.217 4.550 -0.001 0.000 0.344 96 Y C 0.297 176.318 175.900 0.201 0.000 0.976 96 Y CA -0.293 57.920 58.100 0.189 0.000 1.040 96 Y CB 2.663 41.169 38.460 0.078 0.000 1.228 96 Y HN 0.989 nan 8.280 nan 0.000 0.451 97 A N 1.785 124.665 122.820 0.100 0.000 2.459 97 A HA 0.884 5.204 4.320 -0.001 0.000 0.296 97 A C -1.467 176.017 177.584 -0.166 0.000 1.039 97 A CA -0.501 51.396 52.037 -0.234 0.000 0.698 97 A CB 0.853 19.123 19.000 -1.216 0.000 1.261 97 A HN 0.851 nan 8.150 nan 0.000 0.405 98 A N 1.072 123.893 122.820 0.001 0.000 2.325 98 A HA 0.979 5.298 4.320 -0.001 0.000 0.333 98 A C 0.024 177.666 177.584 0.097 0.000 1.155 98 A CA 0.006 52.088 52.037 0.076 0.000 0.814 98 A CB 1.278 20.349 19.000 0.118 0.000 1.206 98 A HN 2.524 nan 8.150 nan 0.000 0.482 99 A N 0.320 123.244 122.820 0.175 0.000 2.515 99 A HA 0.818 5.138 4.320 -0.001 0.000 0.298 99 A C -0.318 177.405 177.584 0.231 0.000 1.059 99 A CA 0.054 52.197 52.037 0.177 0.000 0.698 99 A CB 1.269 20.346 19.000 0.128 0.000 1.289 99 A HN 2.298 nan 8.150 nan 0.000 0.404 100 A N 0.915 123.841 122.820 0.176 0.000 2.305 100 A HA 0.675 4.994 4.320 -0.001 0.000 0.322 100 A C -0.546 177.126 177.584 0.147 0.000 1.187 100 A CA -0.431 51.714 52.037 0.179 0.000 0.825 100 A CB 0.769 19.841 19.000 0.120 0.000 1.164 100 A HN 1.257 nan 8.150 nan 0.000 0.498 101 V N 2.459 122.488 119.914 0.191 0.000 2.394 101 V HA 0.441 4.561 4.120 -0.001 0.000 0.282 101 V C 0.214 176.365 176.094 0.094 0.000 1.031 101 V CA -0.190 62.175 62.300 0.108 0.000 0.881 101 V CB 1.462 33.347 31.823 0.104 0.000 0.982 101 V HN 0.930 nan 8.190 nan 0.000 0.451 102 T N 4.702 119.288 114.554 0.053 0.000 2.771 102 T HA 0.558 4.907 4.350 -0.001 0.000 0.281 102 T C -0.368 174.348 174.700 0.026 0.000 0.982 102 T CA -0.348 61.777 62.100 0.041 0.000 0.978 102 T CB 1.530 70.418 68.868 0.033 0.000 0.930 102 T HN 0.343 nan 8.240 nan 0.000 0.447 103 V N 5.346 125.276 119.914 0.026 0.000 2.378 103 V HA 0.444 4.564 4.120 -0.001 0.000 0.288 103 V C -0.121 175.980 176.094 0.011 0.000 1.016 103 V CA -0.811 61.498 62.300 0.015 0.000 0.840 103 V CB 1.121 32.954 31.823 0.017 0.000 0.994 103 V HN 0.730 nan 8.190 nan 0.000 0.431 104 L N 2.987 124.214 121.223 0.006 0.000 2.360 104 L HA 0.673 5.013 4.340 -0.001 0.000 0.271 104 L C 1.045 177.917 176.870 0.002 0.000 1.057 104 L CA -0.428 54.415 54.840 0.005 0.000 0.803 104 L CB 0.936 42.998 42.059 0.004 0.000 1.207 104 L HN 0.817 nan 8.230 nan 0.000 0.445 105 E N 0.000 120.202 120.200 0.003 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 105 E CA 0.000 56.401 56.400 0.001 0.000 0.976 105 E CB 0.000 29.701 29.700 0.002 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440