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 3cto_1_B DATA FIRST_RESID 1 DATA SEQUENCE SISASEARQR LFPLIEQVNT DHQPVRITSR AGDAVLMSAD DYDAWQETVY DATA SEQUENCE LLRSPENARR LMEAVARDKA GHSAFTKSVD ELR 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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.207 58.200 0.011 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 I N 0.274 120.847 120.570 0.006 0.000 2.969 2 I HA 0.847 5.019 4.170 0.002 0.000 0.307 2 I C -0.063 176.054 176.117 0.000 0.000 1.149 2 I CA -0.772 60.529 61.300 0.002 0.000 1.008 2 I CB 2.141 40.141 38.000 -0.001 0.000 1.232 2 I HN 0.896 nan 8.210 nan 0.000 0.435 3 S N 3.398 119.096 115.700 -0.003 0.000 2.614 3 S HA 0.552 5.023 4.470 0.002 0.000 0.265 3 S C 1.110 175.705 174.600 -0.009 0.000 1.303 3 S CA 0.005 58.202 58.200 -0.005 0.000 1.000 3 S CB 1.581 64.777 63.200 -0.007 0.000 0.935 3 S HN 1.037 nan 8.310 nan 0.000 0.551 4 A N 1.860 124.674 122.820 -0.009 0.000 1.929 4 A HA 0.052 4.373 4.320 0.002 0.000 0.216 4 A C 2.335 179.906 177.584 -0.021 0.000 1.176 4 A CA 1.506 53.535 52.037 -0.014 0.000 0.628 4 A CB -1.576 17.418 19.000 -0.011 0.000 0.816 4 A HN 0.883 nan 8.150 nan 0.000 0.444 5 S N -0.248 115.440 115.700 -0.020 0.000 2.368 5 S HA -0.271 4.200 4.470 0.002 0.000 0.226 5 S C 1.958 176.539 174.600 -0.031 0.000 1.044 5 S CA 1.841 60.026 58.200 -0.025 0.000 1.062 5 S CB -0.338 62.850 63.200 -0.020 0.000 0.931 5 S HN 0.795 nan 8.310 nan 0.000 0.440 6 E N 1.146 121.331 120.200 -0.025 0.000 2.076 6 E HA -0.016 4.335 4.350 0.002 0.000 0.190 6 E C 2.180 178.760 176.600 -0.034 0.000 0.979 6 E CA 0.736 57.119 56.400 -0.027 0.000 0.807 6 E CB -0.323 29.366 29.700 -0.018 0.000 0.761 6 E HN 0.447 nan 8.360 nan 0.000 0.454 7 A N 1.533 124.336 122.820 -0.028 0.000 1.986 7 A HA -0.211 4.110 4.320 0.002 0.000 0.220 7 A C 2.218 179.771 177.584 -0.053 0.000 1.171 7 A CA 1.416 53.434 52.037 -0.031 0.000 0.640 7 A CB -0.534 18.454 19.000 -0.019 0.000 0.811 7 A HN 0.168 nan 8.150 nan 0.000 0.451 8 R N -1.311 119.153 120.500 -0.059 0.000 2.062 8 R HA -0.118 4.223 4.340 0.002 0.000 0.226 8 R C 2.448 178.674 176.300 -0.124 0.000 1.125 8 R CA 1.580 57.628 56.100 -0.086 0.000 0.966 8 R CB -0.275 29.984 30.300 -0.069 0.000 0.861 8 R HN 0.583 nan 8.270 nan 0.000 0.433 9 Q N 0.680 120.422 119.800 -0.096 0.000 2.045 9 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 9 Q C 1.095 177.019 176.000 -0.126 0.000 0.991 9 Q CA 1.775 57.517 55.803 -0.103 0.000 0.851 9 Q CB 0.067 28.767 28.738 -0.064 0.000 0.911 9 Q HN 0.071 nan 8.270 nan 0.000 0.418 10 R N 0.084 120.529 120.500 -0.091 0.000 2.515 10 R HA 0.113 4.454 4.340 0.002 0.000 0.294 10 R C 1.522 177.788 176.300 -0.057 0.000 1.021 10 R CA -0.105 55.956 56.100 -0.063 0.000 1.081 10 R CB -0.323 29.960 30.300 -0.028 0.000 1.263 10 R HN 0.268 nan 8.270 nan 0.000 0.557 11 L N 0.417 121.567 121.223 -0.123 0.000 2.012 11 L HA -0.106 4.236 4.340 0.002 0.000 0.210 11 L C 1.800 178.719 176.870 0.081 0.000 1.073 11 L CA 1.869 56.671 54.840 -0.063 0.000 0.748 11 L CB -0.486 41.498 42.059 -0.125 0.000 0.891 11 L HN 0.100 nan 8.230 nan 0.000 0.431 12 F N -0.201 119.743 119.950 -0.009 0.000 2.046 12 F HA -0.209 4.319 4.527 0.002 0.000 0.297 12 F C 0.060 175.853 175.800 -0.013 0.000 1.123 12 F CA 0.979 58.973 58.000 -0.010 0.000 1.199 12 F CB -1.927 37.067 39.000 -0.009 0.000 0.972 12 F HN 0.204 nan 8.300 nan 0.000 0.474 13 P HA -0.159 nan 4.420 nan 0.000 0.219 13 P C 1.630 178.961 177.300 0.052 0.000 1.146 13 P CA 1.336 64.486 63.100 0.084 0.000 0.808 13 P CB -0.090 31.643 31.700 0.054 0.000 0.779 14 L N -1.659 119.594 121.223 0.050 0.000 2.156 14 L HA -0.081 4.260 4.340 0.002 0.000 0.208 14 L C 2.312 179.203 176.870 0.035 0.000 1.095 14 L CA 1.042 55.900 54.840 0.030 0.000 0.770 14 L CB -0.534 41.537 42.059 0.020 0.000 0.914 14 L HN -0.036 nan 8.230 nan 0.000 0.439 15 I N 0.188 120.797 120.570 0.064 0.000 2.233 15 I HA -0.270 3.902 4.170 0.002 0.000 0.243 15 I C 2.604 178.737 176.117 0.026 0.000 1.093 15 I CA 1.337 62.671 61.300 0.055 0.000 1.380 15 I CB -0.170 37.885 38.000 0.091 0.000 1.067 15 I HN 0.352 nan 8.210 nan 0.000 0.413 16 E N 0.887 121.102 120.200 0.026 0.000 2.110 16 E HA -0.320 4.031 4.350 0.002 0.000 0.193 16 E C 2.072 178.656 176.600 -0.028 0.000 0.988 16 E CA 1.063 57.461 56.400 -0.004 0.000 0.804 16 E CB -0.509 29.188 29.700 -0.005 0.000 0.745 16 E HN 0.580 nan 8.360 nan 0.000 0.458 17 Q N 1.215 121.004 119.800 -0.019 0.000 2.020 17 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 17 Q C 2.355 178.316 176.000 -0.066 0.000 0.982 17 Q CA 1.579 57.357 55.803 -0.041 0.000 0.838 17 Q CB -0.042 28.683 28.738 -0.021 0.000 0.899 17 Q HN 0.269 nan 8.270 nan 0.000 0.423 18 V N 1.772 121.664 119.914 -0.035 0.000 2.720 18 V HA -0.182 3.939 4.120 0.002 0.000 0.256 18 V C 1.457 177.525 176.094 -0.044 0.000 1.082 18 V CA 1.602 63.886 62.300 -0.026 0.000 1.101 18 V CB -0.408 31.420 31.823 0.007 0.000 0.693 18 V HN 0.426 nan 8.190 nan 0.000 0.479 19 N N -1.296 117.365 118.700 -0.064 0.000 2.280 19 N HA 0.015 4.756 4.740 0.002 0.000 0.192 19 N C 1.422 176.773 175.510 -0.265 0.000 1.109 19 N CA 0.938 53.949 53.050 -0.065 0.000 0.855 19 N CB 0.724 39.207 38.487 -0.007 0.000 0.974 19 N HN 0.472 nan 8.380 nan 0.000 0.482 20 T N 0.605 114.965 114.554 -0.323 0.000 2.990 20 T HA -0.063 4.288 4.350 0.002 0.000 0.237 20 T C 1.262 175.592 174.700 -0.616 0.000 1.009 20 T CA 0.881 62.761 62.100 -0.367 0.000 1.195 20 T CB -0.190 68.574 68.868 -0.174 0.000 0.885 20 T HN 0.282 nan 8.240 nan 0.000 0.424 21 D N 0.337 120.501 120.400 -0.393 0.000 2.348 21 D HA -0.009 4.633 4.640 0.002 0.000 0.211 21 D C 0.178 176.377 176.300 -0.170 0.000 0.998 21 D CA 0.285 54.133 54.000 -0.253 0.000 0.873 21 D CB -0.688 40.051 40.800 -0.100 0.000 0.925 21 D HN 0.675 nan 8.370 nan 0.000 0.524 22 H N -1.957 117.098 119.070 -0.026 0.000 3.211 22 H HA -0.171 4.386 4.556 0.002 0.000 0.240 22 H C -0.552 174.744 175.328 -0.053 0.000 1.148 22 H CA 0.879 56.903 56.048 -0.041 0.000 1.160 22 H CB -2.277 27.454 29.762 -0.053 0.000 1.232 22 H HN 0.275 nan 8.280 nan 0.000 0.321 23 Q N 1.669 121.484 119.800 0.025 0.000 2.274 23 Q HA 0.305 4.647 4.340 0.002 0.000 0.256 23 Q C -2.271 173.734 176.000 0.008 0.000 0.927 23 Q CA -1.944 53.863 55.803 0.006 0.000 0.939 23 Q CB 1.257 29.995 28.738 0.000 0.000 1.201 23 Q HN 0.143 nan 8.270 nan 0.000 0.426 24 P HA 0.037 nan 4.420 nan 0.000 0.272 24 P C -1.110 176.209 177.300 0.031 0.000 1.230 24 P CA -0.243 62.876 63.100 0.032 0.000 0.788 24 P CB 0.682 32.414 31.700 0.054 0.000 0.949 25 V N 2.870 122.804 119.914 0.033 0.000 2.448 25 V HA 0.355 4.476 4.120 0.002 0.000 0.295 25 V C 0.484 176.598 176.094 0.033 0.000 1.025 25 V CA -0.702 61.614 62.300 0.027 0.000 0.859 25 V CB 1.347 33.181 31.823 0.018 0.000 0.988 25 V HN 0.443 nan 8.190 nan 0.000 0.431 26 R N 4.577 125.096 120.500 0.031 0.000 2.340 26 R HA 0.596 4.937 4.340 0.002 0.000 0.300 26 R C -1.003 175.311 176.300 0.022 0.000 1.069 26 R CA -0.219 55.900 56.100 0.032 0.000 0.984 26 R CB 0.593 30.912 30.300 0.033 0.000 1.003 26 R HN 0.684 nan 8.270 nan 0.000 0.459 27 I N 3.775 124.357 120.570 0.020 0.000 2.410 27 I HA 0.224 4.395 4.170 0.002 0.000 0.286 27 I C -0.377 175.747 176.117 0.011 0.000 1.009 27 I CA -0.600 60.708 61.300 0.012 0.000 1.111 27 I CB 2.218 40.223 38.000 0.009 0.000 1.262 27 I HN 0.594 nan 8.210 nan 0.000 0.443 28 T N 4.173 118.732 114.554 0.008 0.000 2.907 28 T HA 0.615 4.966 4.350 0.002 0.000 0.284 28 T C -0.133 174.569 174.700 0.003 0.000 1.004 28 T CA -0.590 61.515 62.100 0.007 0.000 1.063 28 T CB 1.553 70.425 68.868 0.007 0.000 0.992 28 T HN 0.735 nan 8.240 nan 0.000 0.483 29 S N 1.393 117.095 115.700 0.003 0.000 2.565 29 S HA 0.328 4.799 4.470 0.002 0.000 0.269 29 S C 0.961 175.561 174.600 0.000 0.000 1.153 29 S CA -1.086 57.114 58.200 -0.000 0.000 0.835 29 S CB 1.376 64.575 63.200 -0.002 0.000 1.122 29 S HN 0.677 nan 8.310 nan 0.000 0.462 30 R N 1.178 121.678 120.500 -0.001 0.000 2.200 30 R HA -0.007 4.334 4.340 0.002 0.000 0.234 30 R C 1.697 177.996 176.300 -0.001 0.000 1.127 30 R CA 1.553 57.652 56.100 -0.001 0.000 0.989 30 R CB -1.280 29.018 30.300 -0.002 0.000 0.869 30 R HN 0.734 nan 8.270 nan 0.000 0.459 31 A N 0.926 123.745 122.820 -0.001 0.000 2.132 31 A HA 0.389 4.710 4.320 0.002 0.000 0.213 31 A C 0.982 178.567 177.584 0.001 0.000 1.154 31 A CA 0.772 52.808 52.037 -0.001 0.000 0.753 31 A CB 0.181 19.180 19.000 -0.002 0.000 0.826 31 A HN 0.650 nan 8.150 nan 0.000 0.469 32 G N -1.176 107.626 108.800 0.003 0.000 2.369 32 G HA2 0.338 4.299 3.960 0.002 0.000 0.295 32 G HA3 0.338 4.299 3.960 0.002 0.000 0.295 32 G C -2.385 172.519 174.900 0.007 0.000 1.298 32 G CA -0.499 44.604 45.100 0.005 0.000 0.940 32 G HN 0.019 nan 8.290 nan 0.000 0.536 33 D N 0.370 120.776 120.400 0.011 0.000 2.248 33 D HA 0.760 5.401 4.640 0.002 0.000 0.246 33 D C 0.355 176.666 176.300 0.019 0.000 1.027 33 D CA 0.636 54.644 54.000 0.014 0.000 0.853 33 D CB 1.812 42.622 40.800 0.017 0.000 1.243 33 D HN 0.910 nan 8.370 nan 0.000 0.462 34 A N 0.801 123.633 122.820 0.021 0.000 2.479 34 A HA 0.755 5.076 4.320 0.002 0.000 0.296 34 A C -0.848 176.757 177.584 0.035 0.000 1.121 34 A CA -0.770 51.282 52.037 0.025 0.000 0.743 34 A CB 1.753 20.763 19.000 0.016 0.000 1.323 34 A HN 0.417 nan 8.150 nan 0.000 0.415 35 V N -0.111 119.832 119.914 0.049 0.000 2.769 35 V HA 0.848 4.969 4.120 0.002 0.000 0.312 35 V C -1.298 174.827 176.094 0.052 0.000 1.061 35 V CA -0.771 61.564 62.300 0.058 0.000 0.931 35 V CB 1.494 33.368 31.823 0.086 0.000 1.010 35 V HN 1.104 nan 8.190 nan 0.000 0.433 36 L N 7.240 128.490 121.223 0.045 0.000 2.298 36 L HA 0.784 5.125 4.340 0.002 0.000 0.284 36 L C -0.251 176.647 176.870 0.047 0.000 1.013 36 L CA -0.189 54.672 54.840 0.036 0.000 0.824 36 L CB 1.283 43.356 42.059 0.024 0.000 1.221 36 L HN 1.003 nan 8.230 nan 0.000 0.418 37 M N 2.436 122.071 119.600 0.057 0.000 2.658 37 M HA 0.665 5.146 4.480 0.002 0.000 0.295 37 M C -0.318 176.021 176.300 0.064 0.000 1.248 37 M CA -0.708 54.634 55.300 0.069 0.000 0.843 37 M CB 1.967 34.635 32.600 0.113 0.000 1.749 37 M HN 0.522 nan 8.290 nan 0.000 0.464 38 S N 1.038 116.780 115.700 0.070 0.000 2.562 38 S HA 0.403 4.875 4.470 0.002 0.000 0.281 38 S C 1.028 175.683 174.600 0.091 0.000 1.333 38 S CA -0.067 58.178 58.200 0.074 0.000 1.052 38 S CB 1.090 64.352 63.200 0.102 0.000 0.884 38 S HN 0.935 nan 8.310 nan 0.000 0.506 39 A N 2.339 125.202 122.820 0.072 0.000 1.972 39 A HA -0.086 4.236 4.320 0.002 0.000 0.219 39 A C 1.784 179.447 177.584 0.132 0.000 1.169 39 A CA 1.627 53.717 52.037 0.089 0.000 0.635 39 A CB -0.915 18.112 19.000 0.044 0.000 0.810 39 A HN 0.892 nan 8.150 nan 0.000 0.446 40 D N 0.443 120.897 120.400 0.090 0.000 2.104 40 D HA -0.138 4.503 4.640 0.002 0.000 0.194 40 D C 1.349 177.677 176.300 0.047 0.000 0.994 40 D CA 1.568 55.605 54.000 0.062 0.000 0.830 40 D CB -0.433 40.386 40.800 0.033 0.000 0.959 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 D N -0.623 119.798 120.400 0.035 0.000 2.117 41 D HA -0.164 4.477 4.640 0.002 0.000 0.197 41 D C 1.921 178.250 176.300 0.048 0.000 0.987 41 D CA 0.665 54.637 54.000 -0.045 0.000 0.829 41 D CB -0.511 40.236 40.800 -0.088 0.000 0.961 41 D HN 0.306 nan 8.370 nan 0.000 0.460 42 Y N 1.710 122.044 120.300 0.057 0.000 2.114 42 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 42 Y C 1.790 177.787 175.900 0.162 0.000 1.143 42 Y CA 1.743 59.938 58.100 0.159 0.000 1.135 42 Y CB -0.050 38.485 38.460 0.126 0.000 0.980 42 Y HN -0.154 nan 8.280 nan 0.000 0.499 43 D N 0.218 120.772 120.400 0.256 0.000 2.104 43 D HA -0.210 4.431 4.640 0.002 0.000 0.194 43 D C 2.295 178.639 176.300 0.073 0.000 0.994 43 D CA 1.556 55.642 54.000 0.143 0.000 0.830 43 D CB -0.775 40.105 40.800 0.134 0.000 0.959 43 D HN 0.489 nan 8.370 nan 0.000 0.452 44 A N 0.588 123.447 122.820 0.064 0.000 1.940 44 A HA -0.202 4.119 4.320 0.002 0.000 0.219 44 A C 2.120 179.770 177.584 0.110 0.000 1.176 44 A CA 1.180 53.245 52.037 0.047 0.000 0.631 44 A CB -0.937 18.057 19.000 -0.011 0.000 0.814 44 A HN 0.262 nan 8.150 nan 0.000 0.446 45 W N 0.189 121.438 121.300 -0.085 0.000 2.380 45 W HA -0.130 4.530 4.660 0.001 0.000 0.317 45 W C 2.572 179.018 176.519 -0.120 0.000 1.196 45 W CA 1.394 58.673 57.345 -0.110 0.000 1.307 45 W CB -1.137 28.226 29.460 -0.161 0.000 1.157 45 W HN 0.535 nan 8.180 nan 0.000 0.483 46 Q N -0.182 119.635 119.800 0.028 0.000 2.045 46 Q HA -0.286 4.055 4.340 0.002 0.000 0.206 46 Q C 2.110 178.138 176.000 0.046 0.000 0.991 46 Q CA 2.362 58.129 55.803 -0.061 0.000 0.851 46 Q CB -0.311 28.339 28.738 -0.147 0.000 0.911 46 Q HN 0.069 nan 8.270 nan 0.000 0.418 47 E N -0.475 119.765 120.200 0.066 0.000 2.051 47 E HA -0.137 4.214 4.350 0.002 0.000 0.192 47 E C 1.822 178.521 176.600 0.165 0.000 0.991 47 E CA 2.079 58.548 56.400 0.116 0.000 0.799 47 E CB -0.308 29.440 29.700 0.079 0.000 0.748 47 E HN 0.321 nan 8.360 nan 0.000 0.449 48 T N 0.327 114.954 114.554 0.122 0.000 2.788 48 T HA -0.147 4.204 4.350 0.002 0.000 0.268 48 T C 1.939 176.690 174.700 0.085 0.000 1.044 48 T CA 1.643 63.806 62.100 0.104 0.000 1.139 48 T CB -0.471 68.457 68.868 0.100 0.000 0.867 48 T HN 0.267 nan 8.240 nan 0.000 0.454 49 V N 0.050 120.013 119.914 0.080 0.000 2.548 49 V HA -0.082 4.040 4.120 0.002 0.000 0.249 49 V C 2.096 178.207 176.094 0.029 0.000 1.055 49 V CA 1.176 63.493 62.300 0.029 0.000 1.065 49 V CB -1.110 30.698 31.823 -0.026 0.000 0.681 49 V HN 0.512 nan 8.190 nan 0.000 0.462 50 Y N 1.294 121.581 120.300 -0.021 0.000 2.165 50 Y HA -0.176 4.375 4.550 0.002 0.000 0.286 50 Y C 2.065 177.960 175.900 -0.008 0.000 1.155 50 Y CA 2.303 60.392 58.100 -0.017 0.000 1.164 50 Y CB -0.371 38.080 38.460 -0.014 0.000 0.978 50 Y HN 0.287 nan 8.280 nan 0.000 0.513 51 L N -0.565 120.591 121.223 -0.111 0.000 2.265 51 L HA -0.184 4.157 4.340 0.002 0.000 0.215 51 L C 1.882 178.647 176.870 -0.175 0.000 1.117 51 L CA 0.498 55.233 54.840 -0.175 0.000 0.782 51 L CB -0.390 41.668 42.059 -0.002 0.000 0.914 51 L HN 0.275 nan 8.230 nan 0.000 0.441 52 L N -0.674 120.476 121.223 -0.122 0.000 2.591 52 L HA 0.038 4.379 4.340 0.002 0.000 0.228 52 L C 2.285 179.090 176.870 -0.109 0.000 1.133 52 L CA 0.975 55.764 54.840 -0.085 0.000 0.880 52 L CB -0.657 41.379 42.059 -0.039 0.000 1.033 52 L HN 0.080 nan 8.230 nan 0.000 0.450 53 R N -0.750 119.645 120.500 -0.175 0.000 2.165 53 R HA -0.141 4.200 4.340 0.002 0.000 0.254 53 R C 0.344 176.572 176.300 -0.121 0.000 1.153 53 R CA 1.499 57.500 56.100 -0.165 0.000 0.971 53 R CB -0.399 29.742 30.300 -0.263 0.000 0.878 53 R HN 0.348 nan 8.270 nan 0.000 0.449 54 S N 0.481 116.106 115.700 -0.125 0.000 2.448 54 S HA 0.234 4.705 4.470 0.002 0.000 0.320 54 S C -2.095 172.465 174.600 -0.066 0.000 1.071 54 S CA -1.404 56.746 58.200 -0.083 0.000 1.113 54 S CB 1.974 65.126 63.200 -0.080 0.000 0.972 54 S HN -0.078 nan 8.310 nan 0.000 0.465 55 P HA -0.222 nan 4.420 nan 0.000 0.217 55 P C 1.636 178.919 177.300 -0.028 0.000 1.148 55 P CA 0.939 64.018 63.100 -0.035 0.000 0.828 55 P CB 0.090 31.774 31.700 -0.027 0.000 0.783 56 E N -0.134 120.049 120.200 -0.028 0.000 2.267 56 E HA -0.231 4.120 4.350 0.002 0.000 0.197 56 E C 1.317 177.905 176.600 -0.020 0.000 0.998 56 E CA 1.240 57.628 56.400 -0.021 0.000 0.830 56 E CB -1.116 28.572 29.700 -0.020 0.000 0.751 56 E HN 0.381 nan 8.360 nan 0.000 0.491 57 N N 0.434 119.116 118.700 -0.030 0.000 2.512 57 N HA -0.003 4.738 4.740 0.002 0.000 0.183 57 N C 1.742 177.243 175.510 -0.016 0.000 1.073 57 N CA 0.453 53.487 53.050 -0.026 0.000 0.911 57 N CB 0.015 38.475 38.487 -0.046 0.000 0.964 57 N HN 0.296 nan 8.380 nan 0.000 0.447 58 A N 1.747 124.558 122.820 -0.015 0.000 1.877 58 A HA -0.173 4.149 4.320 0.002 0.000 0.216 58 A C 2.101 179.684 177.584 -0.002 0.000 1.186 58 A CA 1.049 53.083 52.037 -0.006 0.000 0.620 58 A CB -0.485 18.511 19.000 -0.006 0.000 0.822 58 A HN 0.224 nan 8.150 nan 0.000 0.443 59 R N -0.219 120.279 120.500 -0.003 0.000 2.091 59 R HA -0.157 4.184 4.340 0.002 0.000 0.238 59 R C 2.245 178.546 176.300 0.003 0.000 1.136 59 R CA 1.642 57.743 56.100 0.000 0.000 0.959 59 R CB -0.309 29.991 30.300 -0.000 0.000 0.856 59 R HN 0.515 nan 8.270 nan 0.000 0.437 60 R N 0.333 120.834 120.500 0.002 0.000 2.115 60 R HA -0.131 4.210 4.340 0.002 0.000 0.230 60 R C 2.356 178.661 176.300 0.008 0.000 1.111 60 R CA 1.047 57.150 56.100 0.005 0.000 0.976 60 R CB -0.502 29.800 30.300 0.003 0.000 0.870 60 R HN 0.246 nan 8.270 nan 0.000 0.445 61 L N 0.660 121.887 121.223 0.006 0.000 2.044 61 L HA -0.093 4.248 4.340 0.002 0.000 0.205 61 L C 2.147 179.022 176.870 0.008 0.000 1.075 61 L CA 1.639 56.484 54.840 0.009 0.000 0.747 61 L CB -0.346 41.719 42.059 0.010 0.000 0.903 61 L HN -0.001 nan 8.230 nan 0.000 0.435 62 M N -0.252 119.352 119.600 0.007 0.000 2.144 62 M HA -0.225 4.256 4.480 0.002 0.000 0.260 62 M C 2.154 178.459 176.300 0.009 0.000 1.067 62 M CA 1.595 56.899 55.300 0.007 0.000 1.095 62 M CB -1.289 31.315 32.600 0.006 0.000 1.365 62 M HN 0.407 nan 8.290 nan 0.000 0.406 63 E N -0.405 119.801 120.200 0.011 0.000 2.112 63 E HA -0.022 4.329 4.350 0.002 0.000 0.190 63 E C 2.134 178.744 176.600 0.017 0.000 0.979 63 E CA 1.010 57.419 56.400 0.015 0.000 0.814 63 E CB -0.145 29.565 29.700 0.016 0.000 0.762 63 E HN 0.500 nan 8.360 nan 0.000 0.460 64 A N 1.391 124.220 122.820 0.014 0.000 1.877 64 A HA -0.141 4.180 4.320 0.002 0.000 0.216 64 A C 2.546 180.136 177.584 0.010 0.000 1.186 64 A CA 1.185 53.230 52.037 0.013 0.000 0.620 64 A CB -0.761 18.245 19.000 0.010 0.000 0.822 64 A HN 0.102 nan 8.150 nan 0.000 0.443 65 V N -0.085 119.834 119.914 0.008 0.000 2.343 65 V HA -0.262 3.859 4.120 0.002 0.000 0.247 65 V C 3.041 179.139 176.094 0.007 0.000 1.051 65 V CA 1.945 64.248 62.300 0.004 0.000 1.036 65 V CB -1.237 30.587 31.823 0.001 0.000 0.654 65 V HN 0.626 nan 8.190 nan 0.000 0.451 66 A N -0.133 122.693 122.820 0.010 0.000 1.902 66 A HA -0.223 4.098 4.320 0.002 0.000 0.217 66 A C 2.382 179.978 177.584 0.021 0.000 1.181 66 A CA 1.766 53.812 52.037 0.014 0.000 0.623 66 A CB -0.495 18.514 19.000 0.014 0.000 0.818 66 A HN 0.498 nan 8.150 nan 0.000 0.443 67 R N -0.389 120.126 120.500 0.025 0.000 2.096 67 R HA -0.132 4.209 4.340 0.002 0.000 0.235 67 R C 1.602 177.920 176.300 0.030 0.000 1.127 67 R CA 1.474 57.595 56.100 0.035 0.000 0.968 67 R CB -0.406 29.917 30.300 0.039 0.000 0.861 67 R HN 0.490 nan 8.270 nan 0.000 0.440 68 D N 0.564 120.974 120.400 0.017 0.000 2.084 68 D HA -0.140 4.501 4.640 0.002 0.000 0.194 68 D C 1.737 178.047 176.300 0.016 0.000 0.990 68 D CA 1.404 55.412 54.000 0.012 0.000 0.826 68 D CB -0.059 40.743 40.800 0.003 0.000 0.971 68 D HN 0.142 nan 8.370 nan 0.000 0.453 69 K N 0.519 120.928 120.400 0.014 0.000 2.057 69 K HA -0.006 4.315 4.320 0.002 0.000 0.207 69 K C 2.128 178.740 176.600 0.021 0.000 1.049 69 K CA 1.117 57.413 56.287 0.014 0.000 0.931 69 K CB -0.123 32.383 32.500 0.009 0.000 0.714 69 K HN 0.031 nan 8.250 nan 0.000 0.440 70 A N 1.056 123.891 122.820 0.025 0.000 1.908 70 A HA 0.054 4.375 4.320 0.002 0.000 0.218 70 A C 1.085 178.693 177.584 0.040 0.000 1.181 70 A CA 1.618 53.673 52.037 0.030 0.000 0.627 70 A CB -0.789 18.231 19.000 0.034 0.000 0.818 70 A HN 0.451 nan 8.150 nan 0.000 0.445 71 G N -3.568 105.263 108.800 0.051 0.000 2.612 71 G HA2 -0.085 3.876 3.960 0.002 0.000 0.686 71 G HA3 -0.085 3.876 3.960 0.002 0.000 0.686 71 G C 0.102 175.069 174.900 0.113 0.000 1.274 71 G CA 0.581 45.724 45.100 0.073 0.000 0.849 71 G HN 0.920 nan 8.290 nan 0.000 0.595 72 H N 0.423 119.514 119.070 0.035 0.000 2.422 72 H HA -0.042 4.515 4.556 0.002 0.000 0.298 72 H C 2.715 178.114 175.328 0.118 0.000 1.098 72 H CA 2.967 59.052 56.048 0.061 0.000 1.315 72 H CB 0.006 29.786 29.762 0.029 0.000 1.382 72 H HN 0.503 nan 8.280 nan 0.000 0.523 73 S N -0.076 115.630 115.700 0.011 0.000 2.419 73 S HA -0.156 4.315 4.470 0.002 0.000 0.233 73 S C 2.407 176.988 174.600 -0.033 0.000 1.016 73 S CA 0.779 58.958 58.200 -0.035 0.000 0.974 73 S CB -0.425 62.781 63.200 0.010 0.000 0.786 73 S HN 0.638 nan 8.310 nan 0.000 0.492 74 A N 1.056 123.883 122.820 0.012 0.000 1.929 74 A HA 0.087 4.408 4.320 0.002 0.000 0.216 74 A C 1.850 179.449 177.584 0.024 0.000 1.176 74 A CA 0.955 53.004 52.037 0.021 0.000 0.628 74 A CB -0.735 18.291 19.000 0.044 0.000 0.816 74 A HN 0.482 nan 8.150 nan 0.000 0.444 75 F N 1.049 120.931 119.950 -0.114 0.000 2.146 75 F HA -0.101 4.426 4.527 0.000 0.000 0.298 75 F C 2.470 178.179 175.800 -0.152 0.000 1.096 75 F CA 2.161 60.092 58.000 -0.116 0.000 1.275 75 F CB -0.549 38.392 39.000 -0.098 0.000 1.008 75 F HN 0.180 nan 8.300 nan 0.000 0.480 76 T N 0.788 115.237 114.554 -0.175 0.000 2.720 76 T HA -0.207 4.145 4.350 0.002 0.000 0.268 76 T C 2.081 176.669 174.700 -0.187 0.000 1.037 76 T CA 1.386 63.364 62.100 -0.204 0.000 1.144 76 T CB -0.255 68.508 68.868 -0.176 0.000 0.864 76 T HN 0.021 nan 8.240 nan 0.000 0.444 77 K N 1.190 121.505 120.400 -0.142 0.000 2.032 77 K HA -0.049 4.272 4.320 0.002 0.000 0.209 77 K C 2.602 179.114 176.600 -0.147 0.000 1.048 77 K CA 1.355 57.574 56.287 -0.113 0.000 0.927 77 K CB -0.680 31.777 32.500 -0.072 0.000 0.712 77 K HN 0.295 nan 8.250 nan 0.000 0.441 78 S N 0.607 116.185 115.700 -0.204 0.000 2.359 78 S HA -0.127 4.344 4.470 0.002 0.000 0.224 78 S C 2.155 176.594 174.600 -0.268 0.000 1.035 78 S CA 1.405 59.467 58.200 -0.230 0.000 1.018 78 S CB -0.415 62.617 63.200 -0.281 0.000 0.876 78 S HN 0.065 nan 8.310 nan 0.000 0.448 79 V N 2.815 122.492 119.914 -0.395 0.000 2.278 79 V HA -0.256 3.865 4.120 0.002 0.000 0.251 79 V C 2.134 178.127 176.094 -0.167 0.000 1.062 79 V CA 2.106 64.222 62.300 -0.308 0.000 1.038 79 V CB -0.774 30.861 31.823 -0.313 0.000 0.646 79 V HN 0.416 nan 8.190 nan 0.000 0.447 80 D N -0.783 119.533 120.400 -0.141 0.000 2.144 80 D HA -0.157 4.485 4.640 0.002 0.000 0.199 80 D C 2.214 178.468 176.300 -0.076 0.000 0.984 80 D CA 1.255 55.201 54.000 -0.088 0.000 0.834 80 D CB -0.131 40.625 40.800 -0.073 0.000 0.955 80 D HN 0.455 nan 8.370 nan 0.000 0.465 81 E N 0.483 120.631 120.200 -0.086 0.000 2.072 81 E HA -0.085 4.266 4.350 0.002 0.000 0.190 81 E C 1.900 178.462 176.600 -0.063 0.000 0.982 81 E CA 0.194 56.553 56.400 -0.067 0.000 0.803 81 E CB -0.372 29.289 29.700 -0.066 0.000 0.755 81 E HN 0.069 nan 8.360 nan 0.000 0.453 82 L N 0.571 121.746 121.223 -0.080 0.000 2.187 82 L HA -0.094 4.247 4.340 0.002 0.000 0.213 82 L C 0.745 177.584 176.870 -0.051 0.000 1.100 82 L CA 1.384 56.184 54.840 -0.067 0.000 0.765 82 L CB -0.144 41.864 42.059 -0.084 0.000 0.904 82 L HN 0.005 nan 8.230 nan 0.000 0.437 83 R N 0.000 120.469 120.500 -0.052 0.000 2.786 83 R HA 0.000 4.341 4.340 0.002 0.000 0.208 83 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 83 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 83 R HN 0.000 nan 8.270 nan 0.000 0.535