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 2fch_1_G DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRSIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 2 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 3 K N 0.238 120.628 120.400 -0.017 0.000 2.373 3 K HA 0.382 4.702 4.320 0.000 0.000 0.200 3 K C 0.710 177.299 176.600 -0.018 0.000 1.054 3 K CA 0.007 56.286 56.287 -0.014 0.000 1.065 3 K CB 1.138 33.632 32.500 -0.009 0.000 0.886 3 K HN 0.278 nan 8.250 nan 0.000 0.546 4 I N 2.936 123.492 120.570 -0.023 0.000 2.452 4 I HA 0.092 4.262 4.170 0.000 0.000 0.287 4 I C 0.163 176.274 176.117 -0.011 0.000 1.079 4 I CA -0.339 60.943 61.300 -0.030 0.000 1.387 4 I CB 0.555 38.525 38.000 -0.050 0.000 1.404 4 I HN -0.018 nan 8.210 nan 0.000 0.522 5 I N 6.372 126.930 120.570 -0.021 0.000 2.452 5 I HA 0.023 4.193 4.170 0.000 0.000 0.287 5 I C 0.706 176.838 176.117 0.025 0.000 1.079 5 I CA -0.085 61.212 61.300 -0.005 0.000 1.387 5 I CB 0.125 38.096 38.000 -0.049 0.000 1.404 5 I HN 0.556 nan 8.210 nan 0.000 0.522 6 H N 8.229 127.288 119.070 -0.017 0.000 2.723 6 H HA 0.403 4.959 4.556 0.000 0.000 0.294 6 H C -1.086 174.255 175.328 0.022 0.000 1.079 6 H CA -0.441 55.619 56.048 0.019 0.000 1.411 6 H CB 0.694 30.479 29.762 0.037 0.000 1.439 6 H HN 0.475 nan 8.280 nan 0.000 0.474 7 L N 3.977 124.998 121.223 -0.336 0.000 2.358 7 L HA 0.417 4.757 4.340 0.000 0.000 0.268 7 L C 0.828 177.568 176.870 -0.217 0.000 1.032 7 L CA -0.819 53.908 54.840 -0.189 0.000 0.805 7 L CB 1.889 43.892 42.059 -0.093 0.000 1.253 7 L HN 0.664 nan 8.230 nan 0.000 0.452 8 T N -4.656 109.875 114.554 -0.038 0.000 2.901 8 T HA 0.277 4.627 4.350 0.000 0.000 0.293 8 T C 0.297 175.049 174.700 0.086 0.000 1.084 8 T CA -0.740 61.366 62.100 0.010 0.000 1.008 8 T CB 1.711 70.601 68.868 0.036 0.000 1.170 8 T HN 0.492 nan 8.240 nan 0.000 0.509 9 D N 0.956 121.395 120.400 0.064 0.000 2.133 9 D HA -0.084 4.556 4.640 0.000 0.000 0.195 9 D C 2.163 178.519 176.300 0.093 0.000 0.997 9 D CA 2.245 56.284 54.000 0.065 0.000 0.840 9 D CB -0.752 40.062 40.800 0.024 0.000 0.947 9 D HN 0.919 nan 8.370 nan 0.000 0.452 10 D N 0.153 120.596 120.400 0.072 0.000 2.144 10 D HA -0.120 4.520 4.640 0.000 0.000 0.200 10 D C 2.068 178.415 176.300 0.078 0.000 0.978 10 D CA 1.803 55.842 54.000 0.066 0.000 0.833 10 D CB -0.515 40.313 40.800 0.047 0.000 0.961 10 D HN 0.341 nan 8.370 nan 0.000 0.470 11 S N -1.737 114.012 115.700 0.081 0.000 2.501 11 S HA 0.104 4.574 4.470 0.000 0.000 0.220 11 S C 1.797 176.427 174.600 0.050 0.000 0.997 11 S CA 0.491 58.722 58.200 0.051 0.000 0.919 11 S CB -0.457 62.758 63.200 0.025 0.000 0.778 11 S HN 0.471 nan 8.310 nan 0.000 0.523 12 F N 3.632 123.559 119.950 -0.039 0.000 2.065 12 F HA -0.142 4.385 4.527 0.000 0.000 0.298 12 F C 2.681 178.440 175.800 -0.068 0.000 1.112 12 F CA 2.190 60.153 58.000 -0.063 0.000 1.212 12 F CB -1.090 37.898 39.000 -0.020 0.000 0.975 12 F HN 0.414 nan 8.300 nan 0.000 0.476 13 D N -1.073 119.439 120.400 0.186 0.000 2.103 13 D HA -0.271 4.369 4.640 0.000 0.000 0.190 13 D C 1.968 178.252 176.300 -0.026 0.000 0.997 13 D CA 2.820 56.879 54.000 0.099 0.000 0.833 13 D CB -1.596 39.267 40.800 0.106 0.000 0.961 13 D HN 0.469 nan 8.370 nan 0.000 0.447 14 T N -1.552 112.985 114.554 -0.028 0.000 2.708 14 T HA -0.131 4.219 4.350 0.000 0.000 0.266 14 T C 1.569 176.204 174.700 -0.109 0.000 1.037 14 T CA 1.636 63.705 62.100 -0.051 0.000 1.146 14 T CB -0.450 68.401 68.868 -0.028 0.000 0.865 14 T HN 0.308 nan 8.240 nan 0.000 0.435 15 D N 0.686 120.993 120.400 -0.156 0.000 2.178 15 D HA 0.010 4.650 4.640 0.000 0.000 0.202 15 D C 2.146 178.267 176.300 -0.299 0.000 0.974 15 D CA 0.680 54.559 54.000 -0.202 0.000 0.841 15 D CB -0.065 40.611 40.800 -0.207 0.000 0.953 15 D HN 0.396 nan 8.370 nan 0.000 0.478 16 V N -0.330 119.308 119.914 -0.460 0.000 2.854 16 V HA 0.064 4.184 4.120 0.000 0.000 0.236 16 V C 2.302 178.155 176.094 -0.402 0.000 1.157 16 V CA 0.183 62.116 62.300 -0.612 0.000 1.187 16 V CB -0.020 31.015 31.823 -1.314 0.000 0.949 16 V HN 0.064 nan 8.190 nan 0.000 0.488 17 L N 0.736 121.777 121.223 -0.304 0.000 2.179 17 L HA 0.012 4.352 4.340 0.000 0.000 0.208 17 L C 2.702 179.555 176.870 -0.030 0.000 1.096 17 L CA 1.749 56.537 54.840 -0.087 0.000 0.779 17 L CB -0.702 41.375 42.059 0.029 0.000 0.922 17 L HN 0.431 nan 8.230 nan 0.000 0.443 18 K N 0.678 121.046 120.400 -0.054 0.000 2.379 18 K HA 0.450 4.770 4.320 0.000 0.000 0.194 18 K C 1.052 177.629 176.600 -0.038 0.000 1.031 18 K CA 0.560 56.831 56.287 -0.028 0.000 1.037 18 K CB -0.553 31.934 32.500 -0.022 0.000 0.824 18 K HN 0.303 nan 8.250 nan 0.000 0.516 19 A N 1.522 124.300 122.820 -0.070 0.000 2.547 19 A HA 0.315 4.635 4.320 0.000 0.000 0.233 19 A C -0.171 177.393 177.584 -0.033 0.000 1.067 19 A CA 0.272 52.270 52.037 -0.066 0.000 0.763 19 A CB -0.030 18.907 19.000 -0.106 0.000 1.007 19 A HN 0.475 nan 8.150 nan 0.000 0.506 20 D N 0.030 120.414 120.400 -0.027 0.000 2.280 20 D HA 0.499 5.139 4.640 0.000 0.000 0.243 20 D C 0.735 177.030 176.300 -0.009 0.000 1.129 20 D CA 1.572 55.564 54.000 -0.013 0.000 0.848 20 D CB 0.571 41.364 40.800 -0.011 0.000 1.107 20 D HN 1.284 nan 8.370 nan 0.000 0.471 21 G N 2.286 111.086 108.800 0.001 0.000 2.855 21 G HA2 0.154 4.114 3.960 0.000 0.000 0.352 21 G HA3 0.154 4.114 3.960 0.000 0.000 0.352 21 G C -0.032 174.874 174.900 0.010 0.000 1.415 21 G CA -0.452 44.651 45.100 0.005 0.000 0.871 21 G HN 0.884 nan 8.290 nan 0.000 0.543 22 A N -0.555 122.271 122.820 0.011 0.000 2.511 22 A HA 0.562 4.882 4.320 0.000 0.000 0.242 22 A C 0.404 177.997 177.584 0.015 0.000 1.069 22 A CA 1.019 53.066 52.037 0.016 0.000 0.763 22 A CB 0.334 19.333 19.000 -0.002 0.000 1.001 22 A HN 2.063 nan 8.150 nan 0.000 0.498 23 I N 2.630 123.225 120.570 0.041 0.000 2.512 23 I HA 0.474 4.644 4.170 0.000 0.000 0.287 23 I C -1.341 174.826 176.117 0.084 0.000 1.069 23 I CA -0.959 60.355 61.300 0.023 0.000 1.056 23 I CB 1.566 39.538 38.000 -0.047 0.000 1.229 23 I HN 0.612 nan 8.210 nan 0.000 0.429 24 L N 8.991 130.240 121.223 0.044 0.000 2.255 24 L HA 0.523 4.863 4.340 0.000 0.000 0.289 24 L C -1.086 175.806 176.870 0.037 0.000 1.046 24 L CA -0.156 54.729 54.840 0.076 0.000 0.816 24 L CB 1.281 43.364 42.059 0.039 0.000 1.197 24 L HN 0.402 nan 8.230 nan 0.000 0.427 25 V N 4.352 124.321 119.914 0.092 0.000 2.407 25 V HA 0.286 4.406 4.120 0.000 0.000 0.278 25 V C -0.417 175.626 176.094 -0.085 0.000 1.037 25 V CA -0.569 61.699 62.300 -0.054 0.000 0.900 25 V CB 1.515 33.300 31.823 -0.063 0.000 0.983 25 V HN 0.788 nan 8.190 nan 0.000 0.459 26 D N 4.099 124.402 120.400 -0.162 0.000 2.454 26 D HA 0.365 5.005 4.640 0.000 0.000 0.225 26 D C -0.726 175.554 176.300 -0.034 0.000 1.081 26 D CA -0.303 53.663 54.000 -0.057 0.000 0.864 26 D CB 0.445 41.198 40.800 -0.078 0.000 1.040 26 D HN 0.286 nan 8.370 nan 0.000 0.517 27 F N 5.239 125.293 119.950 0.172 0.000 2.444 27 F HA 0.365 4.892 4.527 0.000 0.000 0.360 27 F C 0.230 176.145 175.800 0.192 0.000 1.106 27 F CA -0.435 57.669 58.000 0.173 0.000 1.170 27 F CB 0.409 39.466 39.000 0.095 0.000 1.113 27 F HN 0.335 nan 8.300 nan 0.000 0.521 28 W N 2.428 123.747 121.300 0.033 0.000 3.038 28 W HA 0.898 5.558 4.660 -0.000 0.000 0.347 28 W C -1.899 174.525 176.519 -0.157 0.000 1.219 28 W CA -1.921 55.368 57.345 -0.093 0.000 1.142 28 W CB 1.302 30.701 29.460 -0.102 0.000 1.484 28 W HN 0.639 nan 8.180 nan 0.000 0.586 29 A N 0.384 122.855 122.820 -0.582 0.000 2.612 29 A HA 0.425 4.745 4.320 0.000 0.000 0.293 29 A C 0.431 177.600 177.584 -0.691 0.000 1.075 29 A CA -0.381 51.086 52.037 -0.951 0.000 0.680 29 A CB 1.644 20.137 19.000 -0.845 0.000 1.279 29 A HN 0.587 nan 8.150 nan 0.000 0.411 30 E N 0.739 120.627 120.200 -0.520 0.000 2.204 30 E HA -0.126 4.224 4.350 0.000 0.000 0.195 30 E C 1.318 177.924 176.600 0.009 0.000 0.990 30 E CA 1.828 58.165 56.400 -0.105 0.000 0.821 30 E CB -0.007 29.685 29.700 -0.014 0.000 0.750 30 E HN 0.827 nan 8.360 nan 0.000 0.477 31 W N -0.590 120.718 121.300 0.014 0.000 3.139 31 W HA 0.192 4.852 4.660 -0.000 0.000 0.260 31 W C 0.520 177.068 176.519 0.049 0.000 1.312 31 W CA -0.536 56.825 57.345 0.027 0.000 1.606 31 W CB -0.889 28.572 29.460 0.002 0.000 1.118 31 W HN -0.064 nan 8.180 nan 0.000 0.675 32 C N 4.001 123.067 119.300 -0.391 0.000 2.322 32 C HA 0.567 5.027 4.460 0.000 0.000 0.343 32 C C 2.163 177.121 174.990 -0.054 0.000 1.190 32 C CA 0.489 59.297 59.018 -0.350 0.000 1.704 32 C CB -0.247 27.076 27.740 -0.696 0.000 2.293 32 C HN 0.487 nan 8.230 nan 0.000 0.523 33 G N 6.699 115.529 108.800 0.049 0.000 2.545 33 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 33 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 33 G C -0.657 174.259 174.900 0.026 0.000 1.218 33 G CA 1.276 46.409 45.100 0.054 0.000 0.787 33 G HN 0.661 nan 8.290 nan 0.000 0.571 34 P HA 0.054 nan 4.420 nan 0.000 0.226 34 P C 1.651 178.947 177.300 -0.006 0.000 1.153 34 P CA 0.549 63.653 63.100 0.006 0.000 0.777 34 P CB -0.110 31.595 31.700 0.008 0.000 0.794 35 C N -0.190 119.107 119.300 -0.005 0.000 2.446 35 C HA -0.061 4.399 4.460 0.000 0.000 0.277 35 C C 2.455 177.435 174.990 -0.015 0.000 1.275 35 C CA 0.802 59.830 59.018 0.017 0.000 1.727 35 C CB -1.243 26.553 27.740 0.092 0.000 2.010 35 C HN 0.288 nan 8.230 nan 0.000 0.486 36 K N 0.723 121.127 120.400 0.006 0.000 2.097 36 K HA -0.090 4.230 4.320 0.000 0.000 0.205 36 K C 2.307 178.883 176.600 -0.040 0.000 1.050 36 K CA 1.913 58.188 56.287 -0.020 0.000 0.938 36 K CB -0.306 32.208 32.500 0.024 0.000 0.718 36 K HN 0.526 nan 8.250 nan 0.000 0.442 37 M N 1.149 120.735 119.600 -0.022 0.000 2.557 37 M HA 0.102 4.582 4.480 0.000 0.000 0.259 37 M C 1.972 178.250 176.300 -0.036 0.000 1.086 37 M CA 1.392 56.678 55.300 -0.023 0.000 1.096 37 M CB -0.867 31.728 32.600 -0.008 0.000 1.424 37 M HN 0.389 nan 8.290 nan 0.000 0.488 38 I N -4.017 116.521 120.570 -0.053 0.000 4.070 38 I HA 0.511 4.681 4.170 0.000 0.000 0.328 38 I C 2.266 178.323 176.117 -0.100 0.000 1.298 38 I CA 0.737 61.998 61.300 -0.064 0.000 1.173 38 I CB -0.530 37.434 38.000 -0.059 0.000 1.051 38 I HN 0.158 nan 8.210 nan 0.000 0.409 39 A N 2.805 125.542 122.820 -0.138 0.000 1.892 39 A HA -0.067 4.253 4.320 0.000 0.000 0.218 39 A C 0.164 177.665 177.584 -0.138 0.000 1.188 39 A CA 2.135 54.053 52.037 -0.198 0.000 0.631 39 A CB -2.029 16.818 19.000 -0.255 0.000 0.822 39 A HN 0.447 nan 8.150 nan 0.000 0.447 40 P HA 0.020 nan 4.420 nan 0.000 0.225 40 P C 1.250 178.521 177.300 -0.048 0.000 1.156 40 P CA 0.586 63.647 63.100 -0.065 0.000 0.787 40 P CB -0.090 31.583 31.700 -0.046 0.000 0.802 41 I N -1.115 119.426 120.570 -0.047 0.000 2.353 41 I HA -0.171 4.000 4.170 0.000 0.000 0.248 41 I C 2.234 178.336 176.117 -0.025 0.000 1.119 41 I CA 1.089 62.373 61.300 -0.026 0.000 1.417 41 I CB -0.556 37.430 38.000 -0.024 0.000 1.078 41 I HN -0.136 nan 8.210 nan 0.000 0.421 42 L N 0.162 121.353 121.223 -0.053 0.000 2.093 42 L HA -0.217 4.123 4.340 0.000 0.000 0.208 42 L C 2.169 179.014 176.870 -0.041 0.000 1.085 42 L CA 1.211 56.018 54.840 -0.056 0.000 0.755 42 L CB -0.643 41.357 42.059 -0.098 0.000 0.904 42 L HN 0.265 nan 8.230 nan 0.000 0.435 43 D N 0.034 120.402 120.400 -0.053 0.000 2.117 43 D HA -0.197 4.443 4.640 0.000 0.000 0.197 43 D C 2.057 178.352 176.300 -0.009 0.000 0.987 43 D CA 1.253 55.229 54.000 -0.039 0.000 0.829 43 D CB 0.064 40.832 40.800 -0.052 0.000 0.961 43 D HN 0.425 nan 8.370 nan 0.000 0.460 44 E N 0.122 120.322 120.200 0.000 0.000 2.051 44 E HA -0.150 4.200 4.350 0.000 0.000 0.192 44 E C 2.227 178.866 176.600 0.065 0.000 0.991 44 E CA 0.459 56.873 56.400 0.023 0.000 0.799 44 E CB 0.111 29.826 29.700 0.024 0.000 0.748 44 E HN 0.167 nan 8.360 nan 0.000 0.449 45 I N 1.051 121.671 120.570 0.083 0.000 2.163 45 I HA -0.245 3.925 4.170 0.000 0.000 0.243 45 I C 2.464 178.686 176.117 0.175 0.000 1.085 45 I CA 1.265 62.667 61.300 0.170 0.000 1.347 45 I CB -1.489 36.546 38.000 0.057 0.000 1.044 45 I HN 0.050 nan 8.210 nan 0.000 0.408 46 A N 0.193 123.057 122.820 0.073 0.000 1.940 46 A HA -0.289 4.031 4.320 0.000 0.000 0.219 46 A C 2.136 179.757 177.584 0.061 0.000 1.176 46 A CA 2.296 54.365 52.037 0.053 0.000 0.631 46 A CB -0.820 18.184 19.000 0.007 0.000 0.814 46 A HN 0.472 nan 8.150 nan 0.000 0.446 47 D N -1.092 119.337 120.400 0.049 0.000 2.103 47 D HA -0.143 4.497 4.640 0.000 0.000 0.199 47 D C 2.008 178.322 176.300 0.022 0.000 0.978 47 D CA 1.365 55.381 54.000 0.026 0.000 0.829 47 D CB -0.135 40.670 40.800 0.009 0.000 0.981 47 D HN 0.565 nan 8.370 nan 0.000 0.464 48 E N -1.523 118.698 120.200 0.036 0.000 2.208 48 E HA -0.154 4.196 4.350 0.000 0.000 0.193 48 E C 0.839 177.341 176.600 -0.163 0.000 0.988 48 E CA 0.644 57.007 56.400 -0.063 0.000 0.828 48 E CB 0.045 29.702 29.700 -0.072 0.000 0.763 48 E HN 0.467 nan 8.360 nan 0.000 0.478 49 Y N 0.616 120.910 120.300 -0.010 0.000 2.458 49 Y HA 0.173 4.723 4.550 0.000 0.000 0.256 49 Y C 0.718 176.611 175.900 -0.012 0.000 1.159 49 Y CA -0.254 57.840 58.100 -0.010 0.000 1.261 49 Y CB 0.458 38.914 38.460 -0.006 0.000 1.119 49 Y HN -0.013 nan 8.280 nan 0.000 0.524 50 Q N 0.188 120.043 119.800 0.092 0.000 2.333 50 Q HA 0.240 4.580 4.340 0.000 0.000 0.299 50 Q C 1.158 177.173 176.000 0.026 0.000 1.067 50 Q CA 1.555 57.386 55.803 0.047 0.000 0.943 50 Q CB 0.319 29.069 28.738 0.021 0.000 1.233 50 Q HN 0.668 nan 8.270 nan 0.000 0.401 51 G N 3.115 111.929 108.800 0.023 0.000 2.339 51 G HA2 -0.249 3.711 3.960 0.000 0.000 0.209 51 G HA3 -0.249 3.711 3.960 0.000 0.000 0.209 51 G C 0.451 175.365 174.900 0.023 0.000 1.015 51 G CA 0.364 45.471 45.100 0.013 0.000 0.635 51 G HN 0.683 nan 8.290 nan 0.000 0.499 52 K N -0.745 119.685 120.400 0.050 0.000 2.554 52 K HA 0.653 4.973 4.320 0.000 0.000 0.211 52 K C -0.108 176.528 176.600 0.060 0.000 1.226 52 K CA -0.151 56.168 56.287 0.053 0.000 1.025 52 K CB 0.913 33.448 32.500 0.058 0.000 1.021 52 K HN 0.755 nan 8.250 nan 0.000 0.600 53 L N 1.441 122.707 121.223 0.072 0.000 2.455 53 L HA 0.460 4.800 4.340 0.000 0.000 0.264 53 L C -1.655 175.233 176.870 0.030 0.000 0.968 53 L CA 0.084 54.952 54.840 0.047 0.000 0.827 53 L CB 2.464 44.551 42.059 0.047 0.000 1.317 53 L HN 0.161 nan 8.230 nan 0.000 0.407 54 T N 3.305 117.860 114.554 0.003 0.000 2.859 54 T HA 0.734 5.084 4.350 0.000 0.000 0.281 54 T C -0.648 174.036 174.700 -0.026 0.000 1.005 54 T CA -0.564 61.528 62.100 -0.013 0.000 1.025 54 T CB 1.811 70.660 68.868 -0.031 0.000 0.977 54 T HN 0.367 nan 8.240 nan 0.000 0.458 55 V N 1.824 121.718 119.914 -0.033 0.000 2.513 55 V HA 0.851 4.972 4.120 0.000 0.000 0.299 55 V C 0.054 176.106 176.094 -0.070 0.000 1.035 55 V CA -0.682 61.590 62.300 -0.047 0.000 0.889 55 V CB 1.383 33.180 31.823 -0.043 0.000 0.988 55 V HN 1.176 nan 8.190 nan 0.000 0.440 56 A N 4.712 127.476 122.820 -0.093 0.000 2.479 56 A HA 0.945 5.265 4.320 0.000 0.000 0.296 56 A C -0.882 176.626 177.584 -0.128 0.000 1.121 56 A CA -0.857 51.109 52.037 -0.118 0.000 0.743 56 A CB 1.971 20.866 19.000 -0.176 0.000 1.323 56 A HN 0.733 nan 8.150 nan 0.000 0.415 57 K N -0.305 120.032 120.400 -0.105 0.000 2.464 57 K HA 0.672 4.992 4.320 0.000 0.000 0.253 57 K C -2.057 174.542 176.600 -0.001 0.000 0.933 57 K CA -0.454 55.808 56.287 -0.042 0.000 0.801 57 K CB 2.483 34.972 32.500 -0.018 0.000 1.271 57 K HN 0.483 nan 8.250 nan 0.000 0.430 58 L N 2.813 124.084 121.223 0.080 0.000 2.446 58 L HA 0.334 4.674 4.340 0.000 0.000 0.268 58 L C -1.068 175.801 176.870 -0.001 0.000 0.975 58 L CA -0.494 54.350 54.840 0.006 0.000 0.848 58 L CB 1.484 43.474 42.059 -0.115 0.000 1.225 58 L HN 0.557 nan 8.230 nan 0.000 0.410 59 N N 4.494 123.087 118.700 -0.177 0.000 2.452 59 N HA 0.056 4.796 4.740 0.000 0.000 0.266 59 N C 1.250 176.600 175.510 -0.267 0.000 1.209 59 N CA 0.142 52.827 53.050 -0.609 0.000 0.929 59 N CB 0.915 39.048 38.487 -0.590 0.000 1.063 59 N HN 0.805 nan 8.380 nan 0.000 0.472 60 I N 0.633 121.070 120.570 -0.223 0.000 2.546 60 I HA -0.060 4.110 4.170 0.000 0.000 0.255 60 I C 1.021 177.122 176.117 -0.027 0.000 1.163 60 I CA 0.678 61.956 61.300 -0.037 0.000 1.457 60 I CB 0.004 38.031 38.000 0.045 0.000 1.092 60 I HN 0.214 nan 8.210 nan 0.000 0.434 61 D N 1.808 122.170 120.400 -0.063 0.000 2.084 61 D HA -0.196 4.444 4.640 0.000 0.000 0.194 61 D C 2.279 178.568 176.300 -0.019 0.000 0.990 61 D CA 1.713 55.710 54.000 -0.005 0.000 0.826 61 D CB -0.275 40.529 40.800 0.006 0.000 0.971 61 D HN 0.605 nan 8.370 nan 0.000 0.453 62 Q N -0.125 119.645 119.800 -0.050 0.000 2.311 62 Q HA 0.065 4.405 4.340 0.000 0.000 0.203 62 Q C 0.039 176.034 176.000 -0.008 0.000 0.954 62 Q CA 0.535 56.327 55.803 -0.019 0.000 0.885 62 Q CB 0.309 29.042 28.738 -0.008 0.000 0.963 62 Q HN 0.218 nan 8.270 nan 0.000 0.471 63 N N 1.010 119.700 118.700 -0.017 0.000 2.762 63 N HA 0.156 4.896 4.740 0.000 0.000 0.252 63 N C -2.496 173.022 175.510 0.013 0.000 1.269 63 N CA -0.938 52.112 53.050 0.001 0.000 0.799 63 N CB 1.626 40.115 38.487 0.003 0.000 1.173 63 N HN 0.034 nan 8.380 nan 0.000 0.516 64 P HA 0.139 nan 4.420 nan 0.000 0.261 64 P C 1.327 178.626 177.300 -0.003 0.000 1.268 64 P CA 0.228 63.334 63.100 0.010 0.000 0.833 64 P CB 0.407 32.111 31.700 0.008 0.000 1.231 65 G N 0.141 108.935 108.800 -0.010 0.000 2.408 65 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 65 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 65 G C 1.226 176.092 174.900 -0.056 0.000 1.156 65 G CA 0.985 46.067 45.100 -0.030 0.000 0.793 65 G HN 0.192 nan 8.290 nan 0.000 0.535 66 T N 1.623 116.140 114.554 -0.061 0.000 2.852 66 T HA 0.197 4.547 4.350 0.000 0.000 0.256 66 T C 2.848 177.534 174.700 -0.023 0.000 1.038 66 T CA 1.083 63.115 62.100 -0.113 0.000 1.141 66 T CB -0.405 68.276 68.868 -0.312 0.000 0.869 66 T HN 0.300 nan 8.240 nan 0.000 0.439 67 A N 2.681 125.489 122.820 -0.020 0.000 1.903 67 A HA -0.090 4.231 4.320 0.000 0.000 0.219 67 A C 0.171 177.685 177.584 -0.117 0.000 1.191 67 A CA 1.621 53.554 52.037 -0.173 0.000 0.638 67 A CB -1.790 17.120 19.000 -0.149 0.000 0.823 67 A HN 0.364 nan 8.150 nan 0.000 0.451 68 P HA -0.213 nan 4.420 nan 0.000 0.215 68 P C 1.139 178.363 177.300 -0.126 0.000 1.163 68 P CA 1.759 64.808 63.100 -0.084 0.000 0.894 68 P CB -0.170 31.488 31.700 -0.070 0.000 0.791 69 K N -2.036 118.254 120.400 -0.183 0.000 2.293 69 K HA -0.178 4.142 4.320 0.000 0.000 0.204 69 K C 1.067 177.315 176.600 -0.588 0.000 1.045 69 K CA 1.427 57.489 56.287 -0.376 0.000 0.933 69 K CB -0.418 31.795 32.500 -0.479 0.000 0.736 69 K HN 0.372 nan 8.250 nan 0.000 0.463 70 Y N -0.866 119.382 120.300 -0.086 0.000 2.557 70 Y HA 0.211 4.761 4.550 0.000 0.000 0.247 70 Y C 1.072 176.908 175.900 -0.107 0.000 1.164 70 Y CA -0.072 57.982 58.100 -0.076 0.000 1.218 70 Y CB 1.232 39.651 38.460 -0.067 0.000 1.210 70 Y HN 0.114 nan 8.280 nan 0.000 0.529 71 G N 1.580 110.363 108.800 -0.029 0.000 2.249 71 G HA2 -0.326 3.634 3.960 0.000 0.000 0.273 71 G HA3 -0.326 3.634 3.960 0.000 0.000 0.273 71 G C -0.007 174.863 174.900 -0.049 0.000 1.036 71 G CA 0.042 45.119 45.100 -0.038 0.000 0.824 71 G HN 0.371 nan 8.290 nan 0.000 0.504 72 I N -0.254 120.260 120.570 -0.093 0.000 2.556 72 I HA 0.252 4.422 4.170 0.000 0.000 0.284 72 I C 1.570 177.648 176.117 -0.065 0.000 1.114 72 I CA -0.385 60.842 61.300 -0.122 0.000 1.418 72 I CB 0.810 38.641 38.000 -0.281 0.000 1.394 72 I HN 0.034 nan 8.210 nan 0.000 0.552 73 R N 3.206 123.685 120.500 -0.035 0.000 2.394 73 R HA 0.219 4.559 4.340 0.000 0.000 0.220 73 R C -0.260 176.055 176.300 0.025 0.000 0.887 73 R CA 0.166 56.263 56.100 -0.005 0.000 1.034 73 R CB 0.402 30.699 30.300 -0.005 0.000 1.179 73 R HN 0.725 nan 8.270 nan 0.000 0.561 74 S N 0.401 116.116 115.700 0.026 0.000 2.543 74 S HA 0.525 4.995 4.470 0.000 0.000 0.273 74 S C -0.306 174.323 174.600 0.049 0.000 1.152 74 S CA -1.066 57.170 58.200 0.060 0.000 0.910 74 S CB 1.353 64.585 63.200 0.053 0.000 1.105 74 S HN 0.224 nan 8.310 nan 0.000 0.465 75 I N 0.017 120.624 120.570 0.062 0.000 2.525 75 I HA 0.768 4.938 4.170 0.000 0.000 0.301 75 I C -2.612 173.506 176.117 0.001 0.000 0.992 75 I CA -2.628 58.689 61.300 0.030 0.000 1.162 75 I CB 1.641 39.636 38.000 -0.008 0.000 1.332 75 I HN 0.405 nan 8.210 nan 0.000 0.458 76 P HA 0.251 nan 4.420 nan 0.000 0.279 76 P C -0.772 176.565 177.300 0.061 0.000 1.239 76 P CA -0.092 63.043 63.100 0.059 0.000 0.789 76 P CB 1.326 33.049 31.700 0.038 0.000 0.933 77 T N 3.334 117.968 114.554 0.134 0.000 2.841 77 T HA 0.445 4.795 4.350 0.000 0.000 0.285 77 T C -0.210 174.622 174.700 0.221 0.000 0.991 77 T CA -0.404 61.767 62.100 0.118 0.000 0.966 77 T CB 0.491 69.397 68.868 0.064 0.000 0.962 77 T HN 0.207 nan 8.240 nan 0.000 0.438 78 L N 4.577 125.849 121.223 0.080 0.000 2.280 78 L HA 0.554 4.894 4.340 0.000 0.000 0.287 78 L C -0.571 176.368 176.870 0.116 0.000 1.023 78 L CA -0.709 54.184 54.840 0.089 0.000 0.819 78 L CB 0.911 42.934 42.059 -0.060 0.000 1.212 78 L HN 0.371 nan 8.230 nan 0.000 0.420 79 L N 4.567 125.935 121.223 0.243 0.000 2.307 79 L HA 0.455 4.795 4.340 0.000 0.000 0.284 79 L C -0.559 176.403 176.870 0.152 0.000 1.023 79 L CA -0.733 54.196 54.840 0.148 0.000 0.810 79 L CB 2.078 44.218 42.059 0.134 0.000 1.231 79 L HN 0.404 nan 8.230 nan 0.000 0.423 80 L N 3.712 124.974 121.223 0.064 0.000 2.257 80 L HA 0.479 4.819 4.340 0.000 0.000 0.290 80 L C -0.968 175.851 176.870 -0.086 0.000 1.044 80 L CA 0.324 55.201 54.840 0.061 0.000 0.810 80 L CB 0.509 42.589 42.059 0.034 0.000 1.193 80 L HN 0.211 nan 8.230 nan 0.000 0.425 81 F N 4.538 124.486 119.950 -0.004 0.000 2.420 81 F HA 0.531 5.058 4.527 0.000 0.000 0.342 81 F C 0.262 176.050 175.800 -0.020 0.000 1.113 81 F CA -0.482 57.511 58.000 -0.011 0.000 1.059 81 F CB 1.333 40.311 39.000 -0.036 0.000 1.128 81 F HN 0.296 nan 8.300 nan 0.000 0.475 82 K N 3.069 123.554 120.400 0.142 0.000 2.426 82 K HA 0.282 4.602 4.320 0.000 0.000 0.254 82 K C -0.593 176.067 176.600 0.099 0.000 0.936 82 K CA -0.900 55.440 56.287 0.088 0.000 0.801 82 K CB 1.463 33.983 32.500 0.033 0.000 1.139 82 K HN 0.635 nan 8.250 nan 0.000 0.424 83 N N 1.484 120.232 118.700 0.081 0.000 2.727 83 N HA -0.202 4.538 4.740 0.000 0.000 0.249 83 N C 0.183 175.757 175.510 0.106 0.000 1.048 83 N CA 1.101 54.194 53.050 0.072 0.000 0.714 83 N CB -1.105 37.413 38.487 0.052 0.000 0.959 83 N HN 1.149 nan 8.380 nan 0.000 0.544 84 G N -0.084 108.805 108.800 0.149 0.000 2.298 84 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 84 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 84 G C -0.365 174.719 174.900 0.307 0.000 1.075 84 G CA 0.895 46.121 45.100 0.210 0.000 0.960 84 G HN 0.772 nan 8.290 nan 0.000 0.502 85 E N -1.174 119.249 120.200 0.372 0.000 2.381 85 E HA 0.362 4.712 4.350 0.000 0.000 0.286 85 E C -0.380 176.221 176.600 0.002 0.000 0.960 85 E CA -0.897 55.631 56.400 0.214 0.000 0.793 85 E CB 1.878 31.648 29.700 0.118 0.000 1.225 85 E HN 0.224 nan 8.360 nan 0.000 0.420 86 V N 3.401 123.195 119.914 -0.201 0.000 2.439 86 V HA 0.206 4.327 4.120 0.000 0.000 0.271 86 V C 0.942 176.922 176.094 -0.190 0.000 1.040 86 V CA 0.904 62.928 62.300 -0.460 0.000 1.002 86 V CB 0.742 32.297 31.823 -0.446 0.000 1.000 86 V HN 0.820 nan 8.190 nan 0.000 0.477 87 A N 4.287 127.007 122.820 -0.165 0.000 2.095 87 A HA 0.758 5.078 4.320 0.000 0.000 0.212 87 A C 0.941 178.482 177.584 -0.072 0.000 1.162 87 A CA 0.812 52.796 52.037 -0.089 0.000 0.753 87 A CB 0.222 19.176 19.000 -0.077 0.000 0.840 87 A HN 1.238 nan 8.150 nan 0.000 0.468 88 A N -1.982 120.808 122.820 -0.049 0.000 2.599 88 A HA 0.625 4.945 4.320 0.000 0.000 0.294 88 A C -0.807 176.931 177.584 0.256 0.000 1.055 88 A CA -0.208 51.877 52.037 0.080 0.000 0.683 88 A CB 0.526 19.465 19.000 -0.102 0.000 1.278 88 A HN 0.203 nan 8.150 nan 0.000 0.412 89 T N 0.930 115.697 114.554 0.354 0.000 2.971 89 T HA 0.661 5.011 4.350 0.000 0.000 0.304 89 T C -0.847 173.783 174.700 -0.117 0.000 1.038 89 T CA -0.453 61.718 62.100 0.119 0.000 1.007 89 T CB 1.640 70.528 68.868 0.034 0.000 1.055 89 T HN 0.731 nan 8.240 nan 0.000 0.451 90 K N 2.324 122.495 120.400 -0.382 0.000 2.565 90 K HA 0.661 4.981 4.320 0.000 0.000 0.249 90 K C -1.590 174.852 176.600 -0.264 0.000 0.958 90 K CA -0.567 55.409 56.287 -0.518 0.000 0.806 90 K CB 1.402 33.213 32.500 -1.148 0.000 1.194 90 K HN 0.409 nan 8.250 nan 0.000 0.434 91 V N 3.154 122.972 119.914 -0.161 0.000 2.513 91 V HA 0.879 4.999 4.120 0.000 0.000 0.299 91 V C 0.453 176.504 176.094 -0.072 0.000 1.035 91 V CA 0.137 62.386 62.300 -0.084 0.000 0.889 91 V CB 0.937 32.731 31.823 -0.048 0.000 0.988 91 V HN 1.058 nan 8.190 nan 0.000 0.440 92 G N 3.118 111.891 108.800 -0.045 0.000 2.661 92 G HA2 0.347 4.307 3.960 0.000 0.000 0.685 92 G HA3 0.347 4.307 3.960 0.000 0.000 0.685 92 G C -0.132 174.744 174.900 -0.039 0.000 1.298 92 G CA -0.279 44.803 45.100 -0.030 0.000 0.855 92 G HN 1.625 nan 8.290 nan 0.000 0.560 93 A N -0.367 122.439 122.820 -0.023 0.000 2.483 93 A HA 0.741 5.061 4.320 0.000 0.000 0.238 93 A C 0.679 178.243 177.584 -0.033 0.000 1.070 93 A CA 1.137 53.160 52.037 -0.023 0.000 0.770 93 A CB -0.086 18.908 19.000 -0.009 0.000 1.008 93 A HN 2.336 nan 8.150 nan 0.000 0.497 94 L N -0.346 120.857 121.223 -0.034 0.000 2.612 94 L HA 0.703 5.043 4.340 0.000 0.000 0.256 94 L C -0.155 176.704 176.870 -0.019 0.000 0.949 94 L CA -0.712 54.109 54.840 -0.032 0.000 0.867 94 L CB 1.526 43.553 42.059 -0.055 0.000 1.417 94 L HN 0.749 nan 8.230 nan 0.000 0.414 95 S N 0.453 116.148 115.700 -0.008 0.000 2.608 95 S HA 0.266 4.736 4.470 0.000 0.000 0.261 95 S C 0.841 175.446 174.600 0.007 0.000 1.314 95 S CA -0.471 57.729 58.200 0.001 0.000 0.992 95 S CB 1.322 64.526 63.200 0.007 0.000 0.935 95 S HN 0.868 nan 8.310 nan 0.000 0.564 96 K N 0.976 121.384 120.400 0.014 0.000 2.044 96 K HA -0.133 4.187 4.320 0.000 0.000 0.210 96 K C 2.197 178.823 176.600 0.044 0.000 1.049 96 K CA 1.790 58.094 56.287 0.028 0.000 0.927 96 K CB -1.297 31.221 32.500 0.029 0.000 0.713 96 K HN 0.868 nan 8.250 nan 0.000 0.443 97 G N 0.632 109.455 108.800 0.039 0.000 2.448 97 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 97 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 97 G C 1.434 176.366 174.900 0.053 0.000 1.127 97 G CA 0.503 45.632 45.100 0.047 0.000 0.766 97 G HN 0.434 nan 8.290 nan 0.000 0.552 98 Q N -0.963 118.861 119.800 0.041 0.000 2.096 98 Q HA 0.071 4.411 4.340 0.000 0.000 0.197 98 Q C 2.443 178.485 176.000 0.070 0.000 0.964 98 Q CA 0.625 56.455 55.803 0.044 0.000 0.838 98 Q CB -0.203 28.544 28.738 0.015 0.000 0.906 98 Q HN 0.397 nan 8.270 nan 0.000 0.444 99 L N 1.462 122.715 121.223 0.050 0.000 2.042 99 L HA -0.199 4.141 4.340 0.000 0.000 0.210 99 L C 1.877 178.802 176.870 0.092 0.000 1.076 99 L CA 1.853 56.733 54.840 0.067 0.000 0.749 99 L CB -0.314 41.756 42.059 0.019 0.000 0.893 99 L HN 0.021 nan 8.230 nan 0.000 0.432 100 K N -0.507 119.947 120.400 0.089 0.000 2.026 100 K HA -0.253 4.067 4.320 0.000 0.000 0.208 100 K C 2.081 178.746 176.600 0.109 0.000 1.048 100 K CA 1.834 58.197 56.287 0.127 0.000 0.929 100 K CB -0.166 32.439 32.500 0.175 0.000 0.713 100 K HN 0.483 nan 8.250 nan 0.000 0.439 101 E N 0.202 120.465 120.200 0.105 0.000 2.085 101 E HA -0.218 4.132 4.350 0.000 0.000 0.194 101 E C 1.883 178.545 176.600 0.104 0.000 0.994 101 E CA 1.104 57.559 56.400 0.093 0.000 0.801 101 E CB -0.159 29.592 29.700 0.085 0.000 0.743 101 E HN 0.207 nan 8.360 nan 0.000 0.453 102 F N 1.064 121.000 119.950 -0.023 0.000 2.095 102 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 102 F C 1.815 177.579 175.800 -0.059 0.000 1.104 102 F CA 1.559 59.536 58.000 -0.039 0.000 1.232 102 F CB -0.261 38.711 39.000 -0.047 0.000 0.987 102 F HN 0.014 nan 8.300 nan 0.000 0.475 103 L N -0.300 120.829 121.223 -0.157 0.000 2.056 103 L HA -0.188 4.152 4.340 0.000 0.000 0.207 103 L C 2.139 178.899 176.870 -0.183 0.000 1.078 103 L CA 1.355 56.011 54.840 -0.307 0.000 0.749 103 L CB -0.856 40.940 42.059 -0.437 0.000 0.901 103 L HN 0.049 nan 8.230 nan 0.000 0.433 104 D N 0.434 120.806 120.400 -0.046 0.000 2.144 104 D HA -0.130 4.510 4.640 0.000 0.000 0.200 104 D C 2.216 178.491 176.300 -0.041 0.000 0.978 104 D CA 1.436 55.446 54.000 0.017 0.000 0.833 104 D CB -0.038 40.803 40.800 0.068 0.000 0.961 104 D HN 0.284 nan 8.370 nan 0.000 0.470 105 A N 0.359 123.131 122.820 -0.079 0.000 2.121 105 A HA -0.096 4.224 4.320 0.000 0.000 0.218 105 A C 1.748 179.248 177.584 -0.139 0.000 1.154 105 A CA 1.020 53.004 52.037 -0.088 0.000 0.679 105 A CB -0.072 18.887 19.000 -0.069 0.000 0.795 105 A HN 0.126 nan 8.150 nan 0.000 0.458 106 N N -1.140 117.425 118.700 -0.224 0.000 2.181 106 N HA 0.250 4.990 4.740 0.000 0.000 0.207 106 N C -0.400 175.007 175.510 -0.171 0.000 1.182 106 N CA 0.111 53.010 53.050 -0.250 0.000 0.893 106 N CB 0.646 38.853 38.487 -0.466 0.000 1.032 106 N HN 0.339 nan 8.380 nan 0.000 0.513 107 L N 0.802 121.953 121.223 -0.121 0.000 2.325 107 L HA 0.585 4.925 4.340 0.000 0.000 0.278 107 L C 0.630 177.484 176.870 -0.027 0.000 1.023 107 L CA -0.784 54.020 54.840 -0.060 0.000 0.811 107 L CB 1.661 43.706 42.059 -0.023 0.000 1.249 107 L HN -0.105 nan 8.230 nan 0.000 0.431 108 A N 0.000 122.810 122.820 -0.016 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 108 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486