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 3dm3_1_B DATA FIRST_RESID 4 DATA SEQUENCE DTYNIGELSP GMTATFEGEV ISALPIKEFK RADGSIGKLK SFIVRDETGS DATA SEQUENCE IRVTLWDNLT DIDVGRGDYV RVRGYIREGY YGGLECTANY VEILKKGE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.235 176.300 -0.108 0.000 2.045 4 D CA 0.000 53.931 54.000 -0.114 0.000 0.868 4 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 5 T N 3.148 117.600 114.554 -0.169 0.000 3.109 5 T HA 0.335 4.685 4.350 0.001 0.000 0.311 5 T C -0.786 173.854 174.700 -0.100 0.000 1.011 5 T CA -0.416 61.649 62.100 -0.058 0.000 1.026 5 T CB 0.510 69.390 68.868 0.020 0.000 1.047 5 T HN 0.152 nan 8.240 nan 0.000 0.448 6 Y N 1.922 122.287 120.300 0.110 0.000 2.316 6 Y HA 0.446 4.997 4.550 0.001 0.000 0.324 6 Y C 1.005 176.968 175.900 0.105 0.000 1.267 6 Y CA -0.645 57.511 58.100 0.093 0.000 1.311 6 Y CB 0.830 39.340 38.460 0.083 0.000 1.267 6 Y HN 0.483 nan 8.280 nan 0.000 0.516 7 N N 1.291 120.136 118.700 0.242 0.000 2.479 7 N HA 0.260 5.001 4.740 0.001 0.000 0.285 7 N C 0.899 176.452 175.510 0.072 0.000 1.075 7 N CA -0.241 52.892 53.050 0.139 0.000 0.967 7 N CB 0.816 39.360 38.487 0.094 0.000 1.137 7 N HN 0.596 nan 8.380 nan 0.000 0.472 8 I N 0.572 121.134 120.570 -0.014 0.000 2.185 8 I HA -0.285 3.886 4.170 0.001 0.000 0.246 8 I C 2.119 178.150 176.117 -0.143 0.000 1.088 8 I CA 1.582 62.763 61.300 -0.198 0.000 1.347 8 I CB -0.407 37.452 38.000 -0.236 0.000 1.041 8 I HN 0.717 nan 8.210 nan 0.000 0.415 9 G N 0.052 108.812 108.800 -0.066 0.000 2.498 9 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 9 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 9 G C 1.454 176.328 174.900 -0.043 0.000 1.119 9 G CA 0.508 45.576 45.100 -0.053 0.000 0.766 9 G HN 0.493 nan 8.290 nan 0.000 0.552 10 E N -0.525 119.666 120.200 -0.015 0.000 2.340 10 E HA 0.183 4.534 4.350 0.001 0.000 0.194 10 E C 0.735 177.275 176.600 -0.099 0.000 0.996 10 E CA -0.472 55.931 56.400 0.005 0.000 0.869 10 E CB 0.181 29.969 29.700 0.147 0.000 0.835 10 E HN 0.325 nan 8.360 nan 0.000 0.493 11 L N 1.079 122.205 121.223 -0.161 0.000 2.499 11 L HA 0.053 4.394 4.340 0.001 0.000 0.281 11 L C 0.401 177.140 176.870 -0.220 0.000 1.234 11 L CA 0.248 54.931 54.840 -0.261 0.000 0.839 11 L CB 0.600 42.476 42.059 -0.305 0.000 1.104 11 L HN -0.043 nan 8.230 nan 0.000 0.500 12 S N 1.993 117.550 115.700 -0.239 0.000 2.535 12 S HA 0.479 4.950 4.470 0.001 0.000 0.272 12 S C -2.756 171.721 174.600 -0.205 0.000 1.149 12 S CA -1.151 56.938 58.200 -0.186 0.000 0.888 12 S CB 2.084 65.197 63.200 -0.146 0.000 1.110 12 S HN 0.336 nan 8.310 nan 0.000 0.463 13 P HA 0.297 nan 4.420 nan 0.000 0.265 13 P C 0.567 177.765 177.300 -0.171 0.000 1.193 13 P CA 0.990 63.978 63.100 -0.186 0.000 0.765 13 P CB 0.297 31.930 31.700 -0.112 0.000 0.823 14 G N 2.082 110.725 108.800 -0.262 0.000 2.173 14 G HA2 -0.038 3.923 3.960 0.001 0.000 0.174 14 G HA3 -0.038 3.923 3.960 0.001 0.000 0.174 14 G C -0.200 174.645 174.900 -0.092 0.000 1.025 14 G CA 0.104 45.152 45.100 -0.087 0.000 0.706 14 G HN 0.801 nan 8.290 nan 0.000 0.499 15 M N -1.685 117.693 119.600 -0.371 0.000 2.603 15 M HA 0.769 5.250 4.480 0.001 0.000 0.275 15 M C -0.885 175.294 176.300 -0.201 0.000 1.226 15 M CA -0.742 54.469 55.300 -0.148 0.000 0.870 15 M CB 1.649 34.142 32.600 -0.178 0.000 1.716 15 M HN 0.295 nan 8.290 nan 0.000 0.482 16 T N 0.783 115.385 114.554 0.081 0.000 2.929 16 T HA 0.947 5.298 4.350 0.001 0.000 0.284 16 T C -0.873 173.891 174.700 0.107 0.000 1.014 16 T CA 0.305 62.501 62.100 0.160 0.000 1.051 16 T CB 1.213 70.230 68.868 0.248 0.000 1.028 16 T HN 1.255 nan 8.240 nan 0.000 0.485 17 A N 2.333 125.249 122.820 0.160 0.000 2.567 17 A HA 0.629 4.949 4.320 0.001 0.000 0.291 17 A C -0.785 176.968 177.584 0.280 0.000 1.048 17 A CA -0.829 51.360 52.037 0.253 0.000 0.661 17 A CB 1.094 20.194 19.000 0.167 0.000 1.288 17 A HN 0.734 nan 8.150 nan 0.000 0.424 18 T N 1.327 116.066 114.554 0.309 0.000 2.841 18 T HA 0.786 5.137 4.350 0.001 0.000 0.283 18 T C -0.777 174.059 174.700 0.227 0.000 1.000 18 T CA 0.013 62.197 62.100 0.140 0.000 0.977 18 T CB 0.565 69.498 68.868 0.108 0.000 0.979 18 T HN 1.312 nan 8.240 nan 0.000 0.446 19 F N -0.147 119.854 119.950 0.086 0.000 2.789 19 F HA 0.887 5.415 4.527 0.001 0.000 0.319 19 F C -0.880 174.915 175.800 -0.009 0.000 1.168 19 F CA -1.309 56.725 58.000 0.057 0.000 0.934 19 F CB 1.353 40.385 39.000 0.053 0.000 1.375 19 F HN 0.427 nan 8.300 nan 0.000 0.480 20 E N -0.442 119.884 120.200 0.211 0.000 2.446 20 E HA 0.748 5.099 4.350 0.001 0.000 0.276 20 E C -0.889 175.680 176.600 -0.051 0.000 0.969 20 E CA -1.293 55.076 56.400 -0.053 0.000 0.800 20 E CB 2.728 32.366 29.700 -0.102 0.000 1.341 20 E HN 1.162 nan 8.360 nan 0.000 0.460 21 G N 0.445 108.946 108.800 -0.499 0.000 2.315 21 G HA2 0.163 4.124 3.960 0.001 0.000 0.294 21 G HA3 0.163 4.124 3.960 0.001 0.000 0.294 21 G C -1.742 172.909 174.900 -0.414 0.000 1.300 21 G CA -0.881 44.038 45.100 -0.301 0.000 0.843 21 G HN 0.467 nan 8.290 nan 0.000 0.527 22 E N -0.336 119.912 120.200 0.081 0.000 2.216 22 E HA 0.525 4.875 4.350 0.001 0.000 0.279 22 E C -0.318 176.337 176.600 0.092 0.000 0.997 22 E CA -0.627 55.879 56.400 0.176 0.000 0.817 22 E CB 1.632 31.489 29.700 0.261 0.000 1.096 22 E HN 0.285 nan 8.360 nan 0.000 0.393 23 V N 7.085 127.031 119.914 0.054 0.000 2.470 23 V HA 0.039 4.159 4.120 0.001 0.000 0.276 23 V C 1.112 177.234 176.094 0.046 0.000 1.040 23 V CA 0.184 62.510 62.300 0.043 0.000 1.008 23 V CB 0.547 32.306 31.823 -0.108 0.000 0.990 23 V HN 0.667 nan 8.190 nan 0.000 0.477 24 I N 2.048 122.659 120.570 0.069 0.000 4.070 24 I HA 0.372 4.543 4.170 0.001 0.000 0.328 24 I C 0.581 176.724 176.117 0.043 0.000 1.298 24 I CA 0.110 61.440 61.300 0.050 0.000 1.173 24 I CB 0.516 38.546 38.000 0.051 0.000 1.051 24 I HN 0.651 nan 8.210 nan 0.000 0.409 25 S N 0.833 116.570 115.700 0.062 0.000 2.558 25 S HA 0.841 5.312 4.470 0.001 0.000 0.277 25 S C -0.964 173.694 174.600 0.097 0.000 1.143 25 S CA -0.211 58.022 58.200 0.056 0.000 0.865 25 S CB 2.093 65.322 63.200 0.047 0.000 1.102 25 S HN 0.531 nan 8.310 nan 0.000 0.454 26 A N 1.558 124.421 122.820 0.071 0.000 2.606 26 A HA 0.830 5.151 4.320 0.001 0.000 0.293 26 A C -1.517 176.102 177.584 0.059 0.000 1.082 26 A CA -0.881 51.222 52.037 0.109 0.000 0.685 26 A CB 1.161 20.208 19.000 0.078 0.000 1.284 26 A HN 0.931 nan 8.150 nan 0.000 0.408 27 L N 1.866 123.125 121.223 0.060 0.000 2.334 27 L HA 0.572 4.913 4.340 0.001 0.000 0.270 27 L C -1.832 175.052 176.870 0.023 0.000 1.018 27 L CA -2.006 52.847 54.840 0.023 0.000 0.811 27 L CB 1.824 43.882 42.059 -0.003 0.000 1.271 27 L HN 0.601 nan 8.230 nan 0.000 0.443 28 P HA 0.185 nan 4.420 nan 0.000 0.274 28 P C -0.539 176.774 177.300 0.021 0.000 1.231 28 P CA -0.285 62.824 63.100 0.015 0.000 0.790 28 P CB 0.795 32.502 31.700 0.013 0.000 0.951 29 I N 1.350 121.936 120.570 0.026 0.000 2.710 29 I HA 0.029 4.200 4.170 0.001 0.000 0.286 29 I C 0.959 177.112 176.117 0.061 0.000 1.181 29 I CA 0.375 61.697 61.300 0.037 0.000 1.430 29 I CB -0.084 37.936 38.000 0.033 0.000 1.367 29 I HN 0.188 nan 8.210 nan 0.000 0.577 30 K N 5.592 126.053 120.400 0.102 0.000 2.244 30 K HA 0.438 4.759 4.320 0.001 0.000 0.260 30 K C -0.955 175.811 176.600 0.277 0.000 0.951 30 K CA -0.506 55.890 56.287 0.180 0.000 0.826 30 K CB 1.435 34.046 32.500 0.184 0.000 1.108 30 K HN 0.426 nan 8.250 nan 0.000 0.433 31 E N 3.457 123.793 120.200 0.226 0.000 2.222 31 E HA 0.534 4.885 4.350 0.001 0.000 0.267 31 E C -0.863 175.843 176.600 0.177 0.000 0.884 31 E CA -0.854 55.588 56.400 0.069 0.000 0.764 31 E CB 1.369 31.068 29.700 -0.002 0.000 1.169 31 E HN 0.422 nan 8.360 nan 0.000 0.413 32 F N -0.799 119.187 119.950 0.060 0.000 2.711 32 F HA 0.536 5.064 4.527 0.002 0.000 0.313 32 F C -0.928 174.902 175.800 0.051 0.000 1.141 32 F CA -1.449 56.583 58.000 0.054 0.000 0.941 32 F CB 1.218 40.258 39.000 0.066 0.000 1.349 32 F HN 0.082 nan 8.300 nan 0.000 0.464 33 K N 1.858 122.377 120.400 0.198 0.000 2.211 33 K HA 0.501 4.821 4.320 0.001 0.000 0.275 33 K C -0.403 176.322 176.600 0.208 0.000 1.024 33 K CA -0.555 55.796 56.287 0.107 0.000 0.887 33 K CB 1.064 33.612 32.500 0.080 0.000 1.084 33 K HN 0.777 nan 8.250 nan 0.000 0.463 34 R N 1.536 122.125 120.500 0.149 0.000 2.652 34 R HA 0.184 4.525 4.340 0.001 0.000 0.271 34 R C 1.147 177.506 176.300 0.098 0.000 1.129 34 R CA 0.252 56.456 56.100 0.174 0.000 1.200 34 R CB 0.512 30.887 30.300 0.125 0.000 1.146 34 R HN 0.826 nan 8.270 nan 0.000 0.581 35 A N 1.102 123.968 122.820 0.076 0.000 1.902 35 A HA -0.178 4.143 4.320 0.001 0.000 0.217 35 A C 1.220 178.823 177.584 0.031 0.000 1.181 35 A CA 1.938 54.002 52.037 0.045 0.000 0.623 35 A CB -0.550 18.468 19.000 0.030 0.000 0.818 35 A HN 0.859 nan 8.150 nan 0.000 0.443 36 D N -1.840 118.576 120.400 0.026 0.000 2.323 36 D HA 0.297 4.938 4.640 0.001 0.000 0.239 36 D C 1.087 177.395 176.300 0.013 0.000 1.129 36 D CA 0.852 54.861 54.000 0.015 0.000 0.865 36 D CB -0.682 40.123 40.800 0.007 0.000 0.913 36 D HN 0.762 nan 8.370 nan 0.000 0.517 37 G N -0.161 108.651 108.800 0.020 0.000 2.205 37 G HA2 -0.312 3.649 3.960 0.001 0.000 0.261 37 G HA3 -0.312 3.649 3.960 0.001 0.000 0.261 37 G C 0.516 175.418 174.900 0.004 0.000 0.980 37 G CA 0.487 45.595 45.100 0.014 0.000 0.632 37 G HN 0.833 nan 8.290 nan 0.000 0.533 38 S N -0.363 115.339 115.700 0.003 0.000 2.624 38 S HA 0.724 5.194 4.470 0.001 0.000 0.263 38 S C 0.249 174.825 174.600 -0.040 0.000 1.287 38 S CA -0.482 57.709 58.200 -0.015 0.000 0.990 38 S CB 1.679 64.871 63.200 -0.012 0.000 0.950 38 S HN 0.598 nan 8.310 nan 0.000 0.561 39 I N 1.155 121.678 120.570 -0.078 0.000 2.362 39 I HA 0.523 4.694 4.170 0.001 0.000 0.289 39 I C 0.701 176.663 176.117 -0.258 0.000 0.994 39 I CA -0.551 60.650 61.300 -0.166 0.000 1.158 39 I CB 1.533 39.457 38.000 -0.127 0.000 1.315 39 I HN 0.873 nan 8.210 nan 0.000 0.451 40 G N 5.188 113.636 108.800 -0.586 0.000 2.489 40 G HA2 0.723 4.684 3.960 0.001 0.000 0.327 40 G HA3 0.723 4.684 3.960 0.001 0.000 0.327 40 G C -1.052 173.312 174.900 -0.894 0.000 1.189 40 G CA -0.543 44.169 45.100 -0.647 0.000 0.962 40 G HN 0.514 nan 8.290 nan 0.000 0.486 41 K N -0.645 119.645 120.400 -0.183 0.000 2.477 41 K HA 0.619 4.939 4.320 0.001 0.000 0.255 41 K C -1.803 174.973 176.600 0.292 0.000 0.952 41 K CA -0.745 55.564 56.287 0.037 0.000 0.826 41 K CB 2.788 35.297 32.500 0.015 0.000 1.331 41 K HN 0.316 nan 8.250 nan 0.000 0.437 42 L N 1.640 122.990 121.223 0.213 0.000 2.455 42 L HA 0.549 4.889 4.340 0.001 0.000 0.264 42 L C -1.842 174.973 176.870 -0.092 0.000 0.968 42 L CA -0.165 54.627 54.840 -0.081 0.000 0.827 42 L CB 1.806 43.778 42.059 -0.145 0.000 1.317 42 L HN 0.634 nan 8.230 nan 0.000 0.407 43 K N 2.999 123.292 120.400 -0.178 0.000 2.565 43 K HA 0.742 5.063 4.320 0.001 0.000 0.251 43 K C -1.740 174.798 176.600 -0.104 0.000 0.956 43 K CA -0.197 56.052 56.287 -0.064 0.000 0.809 43 K CB 1.706 34.226 32.500 0.034 0.000 1.267 43 K HN 0.829 nan 8.250 nan 0.000 0.438 44 S N 2.552 118.211 115.700 -0.068 0.000 2.632 44 S HA 0.901 5.371 4.470 0.001 0.000 0.289 44 S C -0.808 173.802 174.600 0.016 0.000 1.115 44 S CA -0.726 57.363 58.200 -0.185 0.000 0.889 44 S CB 1.133 64.181 63.200 -0.254 0.000 1.116 44 S HN 0.548 nan 8.310 nan 0.000 0.486 45 F N -1.692 118.220 119.950 -0.064 0.000 2.741 45 F HA 0.687 5.214 4.527 0.001 0.000 0.311 45 F C -1.653 174.131 175.800 -0.027 0.000 1.149 45 F CA -1.524 56.451 58.000 -0.042 0.000 0.930 45 F CB 0.659 39.636 39.000 -0.037 0.000 1.312 45 F HN 0.549 nan 8.300 nan 0.000 0.450 46 I N 2.796 123.487 120.570 0.203 0.000 2.331 46 I HA 0.529 4.699 4.170 0.001 0.000 0.292 46 I C -0.747 175.486 176.117 0.194 0.000 0.998 46 I CA -1.125 60.241 61.300 0.109 0.000 1.267 46 I CB 1.631 39.666 38.000 0.059 0.000 1.386 46 I HN 0.423 nan 8.210 nan 0.000 0.476 47 V N 7.118 127.120 119.914 0.147 0.000 2.513 47 V HA 0.560 4.681 4.120 0.001 0.000 0.299 47 V C -0.128 176.011 176.094 0.076 0.000 1.035 47 V CA -0.652 61.748 62.300 0.166 0.000 0.889 47 V CB 2.004 33.988 31.823 0.267 0.000 0.988 47 V HN 0.710 nan 8.190 nan 0.000 0.440 48 R N 2.489 123.034 120.500 0.075 0.000 2.651 48 R HA 0.627 4.968 4.340 0.001 0.000 0.278 48 R C -1.765 174.586 176.300 0.086 0.000 1.010 48 R CA -0.465 55.666 56.100 0.052 0.000 0.896 48 R CB 2.133 32.462 30.300 0.047 0.000 1.211 48 R HN 0.970 nan 8.270 nan 0.000 0.456 49 D N 0.593 121.036 120.400 0.071 0.000 2.614 49 D HA 0.124 4.764 4.640 0.001 0.000 0.264 49 D C 0.097 176.440 176.300 0.072 0.000 1.092 49 D CA -0.671 53.395 54.000 0.111 0.000 1.071 49 D CB 0.730 41.605 40.800 0.125 0.000 1.443 49 D HN 0.536 nan 8.370 nan 0.000 0.528 50 E N -1.163 119.082 120.200 0.074 0.000 2.331 50 E HA -0.135 4.216 4.350 0.001 0.000 0.199 50 E C 1.201 177.819 176.600 0.029 0.000 1.008 50 E CA 1.743 58.171 56.400 0.047 0.000 0.843 50 E CB -0.167 29.559 29.700 0.044 0.000 0.761 50 E HN 0.682 nan 8.360 nan 0.000 0.507 51 T N -3.012 111.558 114.554 0.027 0.000 3.033 51 T HA 0.279 4.630 4.350 0.001 0.000 0.248 51 T C 0.807 175.500 174.700 -0.013 0.000 1.040 51 T CA 0.319 62.424 62.100 0.009 0.000 1.133 51 T CB 0.936 69.812 68.868 0.015 0.000 0.895 51 T HN 0.148 nan 8.240 nan 0.000 0.465 52 G N -0.101 108.685 108.800 -0.023 0.000 2.495 52 G HA2 0.528 4.489 3.960 0.001 0.000 0.294 52 G HA3 0.528 4.489 3.960 0.001 0.000 0.294 52 G C -1.690 173.170 174.900 -0.067 0.000 1.397 52 G CA -0.697 44.372 45.100 -0.053 0.000 0.790 52 G HN 0.259 nan 8.290 nan 0.000 0.486 53 S N -0.937 114.711 115.700 -0.086 0.000 2.600 53 S HA 0.852 5.323 4.470 0.001 0.000 0.300 53 S C -0.717 173.796 174.600 -0.144 0.000 1.087 53 S CA -0.581 57.566 58.200 -0.087 0.000 0.965 53 S CB 1.807 64.977 63.200 -0.049 0.000 1.089 53 S HN 0.892 nan 8.310 nan 0.000 0.496 54 I N 0.924 121.405 120.570 -0.148 0.000 2.908 54 I HA 0.455 4.626 4.170 0.001 0.000 0.300 54 I C -1.278 174.761 176.117 -0.131 0.000 1.385 54 I CA -0.801 60.386 61.300 -0.188 0.000 1.004 54 I CB 1.893 39.678 38.000 -0.358 0.000 1.309 54 I HN 0.613 nan 8.210 nan 0.000 0.449 55 R N 5.671 126.087 120.500 -0.141 0.000 2.254 55 R HA 0.630 4.971 4.340 0.001 0.000 0.318 55 R C -1.769 174.393 176.300 -0.229 0.000 1.031 55 R CA -0.409 55.589 56.100 -0.170 0.000 0.905 55 R CB 1.318 31.528 30.300 -0.150 0.000 1.050 55 R HN 0.475 nan 8.270 nan 0.000 0.456 56 V N 4.385 124.039 119.914 -0.433 0.000 2.370 56 V HA 0.263 4.384 4.120 0.001 0.000 0.279 56 V C -0.086 175.623 176.094 -0.642 0.000 1.029 56 V CA -0.433 61.551 62.300 -0.527 0.000 0.870 56 V CB 1.719 33.081 31.823 -0.768 0.000 0.984 56 V HN 0.821 nan 8.190 nan 0.000 0.451 57 T N 6.995 121.337 114.554 -0.353 0.000 2.771 57 T HA 0.610 4.961 4.350 0.001 0.000 0.281 57 T C -0.340 174.187 174.700 -0.289 0.000 0.982 57 T CA -0.283 61.599 62.100 -0.363 0.000 0.978 57 T CB 0.722 69.411 68.868 -0.299 0.000 0.930 57 T HN 0.343 nan 8.240 nan 0.000 0.447 58 L N 3.337 124.374 121.223 -0.309 0.000 2.322 58 L HA 0.577 4.917 4.340 0.001 0.000 0.281 58 L C -0.904 175.849 176.870 -0.196 0.000 1.014 58 L CA -0.877 53.892 54.840 -0.120 0.000 0.815 58 L CB 1.446 43.516 42.059 0.017 0.000 1.247 58 L HN 0.623 nan 8.230 nan 0.000 0.421 59 W N 2.374 123.717 121.300 0.072 0.000 2.627 59 W HA 0.368 5.028 4.660 0.000 0.000 0.339 59 W C 0.517 177.074 176.519 0.063 0.000 1.058 59 W CA -0.052 57.344 57.345 0.086 0.000 1.223 59 W CB 1.221 30.734 29.460 0.089 0.000 1.389 59 W HN 0.625 nan 8.180 nan 0.000 0.541 60 D N 0.187 120.796 120.400 0.349 0.000 3.584 60 D HA -0.441 4.200 4.640 0.001 0.000 0.153 60 D C 1.243 177.608 176.300 0.109 0.000 0.949 60 D CA 1.998 56.099 54.000 0.168 0.000 1.011 60 D CB -1.037 39.846 40.800 0.138 0.000 0.476 60 D HN 0.553 nan 8.370 nan 0.000 0.460 61 N N 0.662 119.413 118.700 0.086 0.000 2.184 61 N HA -0.141 4.600 4.740 0.001 0.000 0.190 61 N C 1.895 177.449 175.510 0.074 0.000 1.011 61 N CA 1.333 54.422 53.050 0.064 0.000 0.867 61 N CB -0.454 38.066 38.487 0.055 0.000 0.993 61 N HN 0.404 nan 8.380 nan 0.000 0.433 62 L N -0.210 121.074 121.223 0.102 0.000 2.456 62 L HA -0.073 4.267 4.340 0.001 0.000 0.224 62 L C 1.517 178.435 176.870 0.080 0.000 1.148 62 L CA 1.275 56.173 54.840 0.097 0.000 0.825 62 L CB -0.720 41.414 42.059 0.124 0.000 0.937 62 L HN 0.410 nan 8.230 nan 0.000 0.450 63 T N -5.758 108.840 114.554 0.073 0.000 3.194 63 T HA -0.080 4.271 4.350 0.001 0.000 0.251 63 T C 1.295 176.018 174.700 0.038 0.000 1.132 63 T CA 0.125 62.259 62.100 0.056 0.000 1.028 63 T CB -0.139 68.757 68.868 0.048 0.000 0.976 63 T HN 0.191 nan 8.240 nan 0.000 0.535 64 D N 1.337 121.759 120.400 0.036 0.000 2.224 64 D HA 0.090 4.731 4.640 0.001 0.000 0.205 64 D C 0.733 177.039 176.300 0.010 0.000 0.965 64 D CA 0.282 54.295 54.000 0.021 0.000 0.852 64 D CB -0.038 40.776 40.800 0.024 0.000 0.947 64 D HN 0.503 nan 8.370 nan 0.000 0.494 65 I N 2.004 122.581 120.570 0.011 0.000 2.662 65 I HA -0.102 4.068 4.170 0.001 0.000 0.285 65 I C 0.865 176.960 176.117 -0.037 0.000 1.161 65 I CA 0.247 61.538 61.300 -0.013 0.000 1.415 65 I CB 0.331 38.320 38.000 -0.018 0.000 1.385 65 I HN -0.200 nan 8.210 nan 0.000 0.552 66 D N 7.657 128.029 120.400 -0.047 0.000 2.551 66 D HA 0.149 4.790 4.640 0.001 0.000 0.223 66 D C -0.271 175.966 176.300 -0.106 0.000 1.144 66 D CA -0.101 53.862 54.000 -0.061 0.000 1.025 66 D CB 0.418 41.193 40.800 -0.043 0.000 1.085 66 D HN 0.140 nan 8.370 nan 0.000 0.506 67 V N 1.163 120.977 119.914 -0.167 0.000 2.904 67 V HA 0.778 4.899 4.120 0.001 0.000 0.305 67 V C 1.073 177.017 176.094 -0.251 0.000 1.067 67 V CA -0.566 61.562 62.300 -0.286 0.000 1.044 67 V CB 1.815 33.285 31.823 -0.589 0.000 1.050 67 V HN 0.531 nan 8.190 nan 0.000 0.475 68 G N 1.808 110.460 108.800 -0.247 0.000 2.703 68 G HA2 0.527 4.488 3.960 0.001 0.000 0.294 68 G HA3 0.527 4.488 3.960 0.001 0.000 0.294 68 G C -0.963 173.852 174.900 -0.141 0.000 1.451 68 G CA -1.250 43.751 45.100 -0.165 0.000 0.869 68 G HN 0.870 nan 8.290 nan 0.000 0.516 69 R N 0.068 120.512 120.500 -0.092 0.000 2.566 69 R HA 0.411 4.752 4.340 0.001 0.000 0.273 69 R C 1.223 177.504 176.300 -0.032 0.000 0.981 69 R CA 0.798 56.868 56.100 -0.050 0.000 1.091 69 R CB 0.375 30.663 30.300 -0.021 0.000 0.924 69 R HN 2.021 nan 8.270 nan 0.000 0.411 70 G N 1.093 109.889 108.800 -0.007 0.000 2.254 70 G HA2 -0.245 3.716 3.960 0.001 0.000 0.225 70 G HA3 -0.245 3.716 3.960 0.001 0.000 0.225 70 G C -0.526 174.393 174.900 0.032 0.000 1.003 70 G CA 0.140 45.249 45.100 0.015 0.000 0.622 70 G HN 0.689 nan 8.290 nan 0.000 0.507 71 D N -0.010 120.387 120.400 -0.005 0.000 2.399 71 D HA 0.484 5.124 4.640 0.001 0.000 0.241 71 D C -0.231 176.114 176.300 0.073 0.000 1.133 71 D CA 0.155 54.158 54.000 0.004 0.000 0.890 71 D CB 0.598 41.347 40.800 -0.084 0.000 1.201 71 D HN 0.189 nan 8.370 nan 0.000 0.432 72 Y N 1.563 121.839 120.300 -0.040 0.000 2.331 72 Y HA 0.412 4.963 4.550 0.001 0.000 0.338 72 Y C -0.264 175.618 175.900 -0.030 0.000 0.992 72 Y CA -0.756 57.334 58.100 -0.017 0.000 1.121 72 Y CB 0.815 39.272 38.460 -0.006 0.000 1.184 72 Y HN 0.173 nan 8.280 nan 0.000 0.469 73 V N 4.193 123.894 119.914 -0.355 0.000 3.074 73 V HA 0.706 4.827 4.120 0.001 0.000 0.314 73 V C -1.162 174.741 176.094 -0.318 0.000 1.117 73 V CA -1.298 60.851 62.300 -0.253 0.000 1.014 73 V CB 2.076 33.798 31.823 -0.169 0.000 1.057 73 V HN 0.785 nan 8.190 nan 0.000 0.438 74 R N 1.452 121.789 120.500 -0.271 0.000 2.494 74 R HA 0.856 5.197 4.340 0.001 0.000 0.305 74 R C -1.928 174.108 176.300 -0.440 0.000 0.959 74 R CA -0.398 55.528 56.100 -0.290 0.000 0.864 74 R CB 2.039 32.246 30.300 -0.154 0.000 1.159 74 R HN 0.789 nan 8.270 nan 0.000 0.446 75 V N 3.871 123.430 119.914 -0.592 0.000 3.007 75 V HA 0.607 4.727 4.120 0.001 0.000 0.311 75 V C -0.787 174.983 176.094 -0.539 0.000 1.120 75 V CA -0.954 60.962 62.300 -0.639 0.000 0.980 75 V CB 2.238 33.620 31.823 -0.736 0.000 1.033 75 V HN 0.782 nan 8.190 nan 0.000 0.429 76 R N 1.056 121.444 120.500 -0.187 0.000 2.604 76 R HA 0.771 5.112 4.340 0.001 0.000 0.281 76 R C -0.458 175.897 176.300 0.092 0.000 1.020 76 R CA 0.177 56.289 56.100 0.020 0.000 0.899 76 R CB 2.244 32.663 30.300 0.198 0.000 1.205 76 R HN 1.157 nan 8.270 nan 0.000 0.450 77 G N 1.658 110.542 108.800 0.141 0.000 2.320 77 G HA2 0.083 4.044 3.960 0.001 0.000 0.296 77 G HA3 0.083 4.044 3.960 0.001 0.000 0.296 77 G C -2.389 172.646 174.900 0.225 0.000 1.306 77 G CA -0.774 44.435 45.100 0.182 0.000 0.836 77 G HN 0.393 nan 8.290 nan 0.000 0.517 78 Y N 0.790 121.149 120.300 0.099 0.000 2.359 78 Y HA 0.557 5.108 4.550 0.001 0.000 0.330 78 Y C 0.524 176.468 175.900 0.073 0.000 1.143 78 Y CA -0.952 57.194 58.100 0.077 0.000 1.318 78 Y CB 0.641 39.138 38.460 0.062 0.000 1.234 78 Y HN 0.293 nan 8.280 nan 0.000 0.522 79 I N 7.565 127.786 120.570 -0.582 0.000 2.315 79 I HA 0.395 4.565 4.170 0.001 0.000 0.291 79 I C 0.055 175.876 176.117 -0.494 0.000 1.006 79 I CA -0.246 60.808 61.300 -0.410 0.000 1.265 79 I CB 0.784 38.574 38.000 -0.350 0.000 1.387 79 I HN 0.691 nan 8.210 nan 0.000 0.475 80 R N 2.894 123.270 120.500 -0.207 0.000 2.885 80 R HA 0.474 4.815 4.340 0.001 0.000 0.260 80 R C -0.889 175.373 176.300 -0.064 0.000 1.107 80 R CA -1.023 55.021 56.100 -0.094 0.000 0.978 80 R CB 1.470 31.805 30.300 0.059 0.000 1.227 80 R HN 0.367 nan 8.270 nan 0.000 0.473 81 E N 0.316 120.504 120.200 -0.021 0.000 2.167 81 E HA 0.283 4.634 4.350 0.001 0.000 0.284 81 E C -0.423 176.186 176.600 0.014 0.000 1.016 81 E CA -0.151 56.236 56.400 -0.022 0.000 0.817 81 E CB 1.252 30.947 29.700 -0.009 0.000 1.080 81 E HN 0.665 nan 8.360 nan 0.000 0.397 82 G N 3.025 111.816 108.800 -0.015 0.000 2.606 82 G HA2 0.057 4.018 3.960 0.001 0.000 0.252 82 G HA3 0.057 4.018 3.960 0.001 0.000 0.252 82 G C 0.311 175.242 174.900 0.051 0.000 1.206 82 G CA -0.103 44.988 45.100 -0.013 0.000 0.861 82 G HN 0.833 nan 8.290 nan 0.000 0.561 83 Y N -1.596 118.752 120.300 0.080 0.000 2.639 83 Y HA 0.084 4.635 4.550 0.001 0.000 0.297 83 Y C 1.505 177.498 175.900 0.155 0.000 1.151 83 Y CA 0.312 58.466 58.100 0.090 0.000 1.335 83 Y CB -0.144 38.363 38.460 0.078 0.000 0.994 83 Y HN 0.511 nan 8.280 nan 0.000 0.548 84 Y N 1.632 121.869 120.300 -0.106 0.000 2.532 84 Y HA 0.354 4.905 4.550 0.002 0.000 0.283 84 Y C 1.431 177.314 175.900 -0.029 0.000 1.181 84 Y CA -0.223 57.848 58.100 -0.048 0.000 1.256 84 Y CB -0.150 38.225 38.460 -0.141 0.000 1.112 84 Y HN 0.341 nan 8.280 nan 0.000 0.521 85 G N 1.036 109.792 108.800 -0.073 0.000 2.246 85 G HA2 -0.223 3.738 3.960 0.001 0.000 0.273 85 G HA3 -0.223 3.738 3.960 0.001 0.000 0.273 85 G C 0.166 174.939 174.900 -0.213 0.000 1.055 85 G CA 0.214 45.214 45.100 -0.166 0.000 0.851 85 G HN 0.845 nan 8.290 nan 0.000 0.500 86 G N -1.295 107.413 108.800 -0.154 0.000 2.563 86 G HA2 0.731 4.691 3.960 0.001 0.000 0.302 86 G HA3 0.731 4.691 3.960 0.001 0.000 0.302 86 G C -0.367 174.466 174.900 -0.112 0.000 1.301 86 G CA -0.772 44.242 45.100 -0.143 0.000 0.965 86 G HN 0.900 nan 8.290 nan 0.000 0.480 87 L N 0.488 121.638 121.223 -0.121 0.000 2.485 87 L HA 0.506 4.846 4.340 0.001 0.000 0.275 87 L C 0.399 177.191 176.870 -0.129 0.000 1.207 87 L CA 0.398 55.160 54.840 -0.131 0.000 0.855 87 L CB 0.882 42.846 42.059 -0.158 0.000 1.114 87 L HN 0.706 nan 8.230 nan 0.000 0.485 88 E N 3.166 123.295 120.200 -0.119 0.000 2.390 88 E HA 0.443 4.794 4.350 0.001 0.000 0.277 88 E C -1.985 174.573 176.600 -0.070 0.000 0.939 88 E CA -0.865 55.477 56.400 -0.098 0.000 0.769 88 E CB 1.725 31.384 29.700 -0.067 0.000 1.251 88 E HN 0.749 nan 8.360 nan 0.000 0.450 89 C N 2.733 122.014 119.300 -0.032 0.000 2.431 89 C HA 0.587 5.047 4.460 0.001 0.000 0.321 89 C C -0.542 174.490 174.990 0.071 0.000 1.202 89 C CA -0.193 58.855 59.018 0.050 0.000 1.398 89 C CB 0.500 28.350 27.740 0.183 0.000 2.047 89 C HN 0.711 nan 8.230 nan 0.000 0.465 90 T N 5.808 120.452 114.554 0.150 0.000 2.875 90 T HA 0.477 4.827 4.350 0.001 0.000 0.307 90 T C 0.541 175.356 174.700 0.191 0.000 1.013 90 T CA 0.069 62.299 62.100 0.217 0.000 0.970 90 T CB 0.299 69.356 68.868 0.315 0.000 0.986 90 T HN 1.067 nan 8.240 nan 0.000 0.536 91 A N 3.603 126.497 122.820 0.125 0.000 2.520 91 A HA 0.190 4.511 4.320 0.001 0.000 0.245 91 A C 1.273 178.944 177.584 0.145 0.000 1.072 91 A CA -0.363 51.734 52.037 0.101 0.000 0.761 91 A CB 0.154 19.171 19.000 0.028 0.000 1.004 91 A HN 0.728 nan 8.150 nan 0.000 0.499 92 N N -0.347 118.444 118.700 0.151 0.000 2.432 92 N HA 0.085 4.826 4.740 0.001 0.000 0.174 92 N C -0.552 175.086 175.510 0.214 0.000 1.037 92 N CA 1.054 54.203 53.050 0.165 0.000 0.892 92 N CB 0.222 38.801 38.487 0.153 0.000 1.049 92 N HN 0.801 nan 8.380 nan 0.000 0.442 93 Y N -0.005 120.311 120.300 0.027 0.000 2.482 93 Y HA 0.508 5.059 4.550 0.001 0.000 0.334 93 Y C -1.916 173.976 175.900 -0.013 0.000 1.091 93 Y CA -0.874 57.232 58.100 0.010 0.000 1.027 93 Y CB 1.177 39.638 38.460 0.001 0.000 1.306 93 Y HN -0.331 nan 8.280 nan 0.000 0.446 94 V N 5.490 125.106 119.914 -0.496 0.000 2.638 94 V HA 0.482 4.603 4.120 0.001 0.000 0.306 94 V C -1.035 174.706 176.094 -0.588 0.000 1.052 94 V CA -0.795 61.191 62.300 -0.523 0.000 0.885 94 V CB 1.920 33.659 31.823 -0.140 0.000 0.999 94 V HN 0.826 nan 8.190 nan 0.000 0.424 95 E N 3.533 123.397 120.200 -0.560 0.000 2.224 95 E HA 0.519 4.870 4.350 0.001 0.000 0.265 95 E C -1.176 175.319 176.600 -0.176 0.000 0.878 95 E CA -0.662 55.552 56.400 -0.310 0.000 0.759 95 E CB 2.362 31.914 29.700 -0.247 0.000 1.164 95 E HN 0.590 nan 8.360 nan 0.000 0.414 96 I N 5.892 126.399 120.570 -0.105 0.000 2.278 96 I HA 0.026 4.197 4.170 0.001 0.000 0.296 96 I C 1.352 177.457 176.117 -0.020 0.000 1.121 96 I CA 0.064 61.321 61.300 -0.072 0.000 1.267 96 I CB 0.349 38.309 38.000 -0.066 0.000 1.447 96 I HN 0.573 nan 8.210 nan 0.000 0.509 97 L N 5.014 126.242 121.223 0.009 0.000 2.046 97 L HA -0.044 4.297 4.340 0.001 0.000 0.208 97 L C 1.095 178.007 176.870 0.070 0.000 1.077 97 L CA 1.424 56.303 54.840 0.066 0.000 0.747 97 L CB -0.264 41.886 42.059 0.152 0.000 0.896 97 L HN 0.520 nan 8.230 nan 0.000 0.432 98 K N -0.084 120.367 120.400 0.084 0.000 2.571 98 K HA 0.287 4.607 4.320 0.001 0.000 0.252 98 K C -1.267 175.360 176.600 0.045 0.000 0.956 98 K CA -0.704 55.616 56.287 0.056 0.000 0.822 98 K CB 1.652 34.184 32.500 0.053 0.000 1.286 98 K HN -0.265 nan 8.250 nan 0.000 0.439 99 K N 0.753 121.161 120.400 0.013 0.000 2.202 99 K HA 0.331 4.651 4.320 0.001 0.000 0.264 99 K C 0.238 176.839 176.600 0.002 0.000 1.010 99 K CA -0.258 56.027 56.287 -0.003 0.000 0.940 99 K CB 1.192 33.682 32.500 -0.015 0.000 0.983 99 K HN 0.620 nan 8.250 nan 0.000 0.475 100 G N 2.181 110.979 108.800 -0.004 0.000 2.319 100 G HA2 0.189 4.150 3.960 0.001 0.000 0.308 100 G HA3 0.189 4.150 3.960 0.001 0.000 0.308 100 G C -0.261 174.633 174.900 -0.009 0.000 1.117 100 G CA -0.628 44.471 45.100 -0.002 0.000 0.903 100 G HN 0.598 nan 8.290 nan 0.000 0.436 101 E N 0.000 120.195 120.200 -0.008 0.000 2.725 101 E HA 0.000 4.351 4.350 0.001 0.000 0.291 101 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 101 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440