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 1b3s_1_E DATA FIRST_RESID 2 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEFY GENLDALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFXXXX XXXXXGAESV LQVFREAKAE GCDITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.016 0.000 0.988 2 K CA 0.000 56.294 56.287 0.011 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 K N 0.522 120.931 120.400 0.015 0.000 2.557 3 K HA 0.627 4.945 4.320 -0.003 0.000 0.261 3 K C -2.107 174.504 176.600 0.018 0.000 0.932 3 K CA -0.575 55.723 56.287 0.019 0.000 0.829 3 K CB 2.052 34.560 32.500 0.014 0.000 1.358 3 K HN 0.619 nan 8.250 nan 0.000 0.430 4 A N 3.231 126.066 122.820 0.025 0.000 2.256 4 A HA 0.461 4.779 4.320 -0.003 0.000 0.317 4 A C -0.780 176.814 177.584 0.016 0.000 1.318 4 A CA -0.580 51.473 52.037 0.027 0.000 0.894 4 A CB 0.726 19.756 19.000 0.050 0.000 1.165 4 A HN 0.280 nan 8.150 nan 0.000 0.525 5 V N 5.208 125.124 119.914 0.003 0.000 2.334 5 V HA 0.166 4.285 4.120 -0.003 0.000 0.267 5 V C -0.206 175.866 176.094 -0.037 0.000 1.040 5 V CA -0.382 61.910 62.300 -0.013 0.000 0.866 5 V CB 0.724 32.536 31.823 -0.018 0.000 1.019 5 V HN 0.677 nan 8.190 nan 0.000 0.468 6 I N 4.497 125.032 120.570 -0.058 0.000 2.278 6 I HA 0.194 4.362 4.170 -0.003 0.000 0.296 6 I C 0.727 176.707 176.117 -0.228 0.000 1.121 6 I CA -0.204 61.009 61.300 -0.145 0.000 1.267 6 I CB -0.162 37.719 38.000 -0.197 0.000 1.447 6 I HN 0.485 nan 8.210 nan 0.000 0.509 7 N N 5.108 123.708 118.700 -0.166 0.000 2.434 7 N HA 0.057 4.795 4.740 -0.003 0.000 0.273 7 N C 1.412 176.795 175.510 -0.213 0.000 1.210 7 N CA 0.184 53.138 53.050 -0.160 0.000 0.992 7 N CB 0.804 39.230 38.487 -0.100 0.000 1.355 7 N HN 0.719 nan 8.380 nan 0.000 0.495 8 G N 2.521 111.140 108.800 -0.302 0.000 2.470 8 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.220 8 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.220 8 G C 1.174 175.954 174.900 -0.200 0.000 1.121 8 G CA 0.764 45.662 45.100 -0.337 0.000 0.766 8 G HN 0.774 nan 8.290 nan 0.000 0.553 9 E N -0.434 119.680 120.200 -0.143 0.000 2.152 9 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 9 E C 1.920 178.472 176.600 -0.080 0.000 0.983 9 E CA 0.636 56.979 56.400 -0.094 0.000 0.818 9 E CB -0.161 29.495 29.700 -0.072 0.000 0.758 9 E HN 0.251 nan 8.360 nan 0.000 0.467 10 Q N 0.594 120.342 119.800 -0.087 0.000 2.425 10 Q HA 0.217 4.555 4.340 -0.003 0.000 0.204 10 Q C 0.595 176.553 176.000 -0.069 0.000 0.933 10 Q CA 0.192 55.954 55.803 -0.068 0.000 0.939 10 Q CB 0.179 28.879 28.738 -0.062 0.000 1.044 10 Q HN 0.402 nan 8.270 nan 0.000 0.513 11 I N 1.670 122.184 120.570 -0.093 0.000 2.587 11 I HA -0.039 4.130 4.170 -0.003 0.000 0.284 11 I C 1.287 177.373 176.117 -0.051 0.000 1.134 11 I CA 0.332 61.583 61.300 -0.081 0.000 1.410 11 I CB 0.559 38.487 38.000 -0.120 0.000 1.392 11 I HN -0.055 nan 8.210 nan 0.000 0.545 12 R N 3.620 124.101 120.500 -0.031 0.000 2.290 12 R HA 0.145 4.484 4.340 -0.003 0.000 0.197 12 R C 0.109 176.405 176.300 -0.006 0.000 0.913 12 R CA 0.189 56.279 56.100 -0.017 0.000 1.040 12 R CB 0.203 30.497 30.300 -0.010 0.000 0.992 12 R HN 0.816 nan 8.270 nan 0.000 0.500 13 S N -1.562 114.137 115.700 -0.002 0.000 2.645 13 S HA 0.091 4.559 4.470 -0.003 0.000 0.268 13 S C 0.235 174.850 174.600 0.025 0.000 1.110 13 S CA -0.893 57.315 58.200 0.014 0.000 0.823 13 S CB 0.424 63.637 63.200 0.023 0.000 1.091 13 S HN -0.063 nan 8.310 nan 0.000 0.466 14 I N 2.162 122.761 120.570 0.047 0.000 2.179 14 I HA -0.040 4.128 4.170 -0.003 0.000 0.242 14 I C 2.345 178.537 176.117 0.125 0.000 1.088 14 I CA 2.358 63.704 61.300 0.076 0.000 1.357 14 I CB -0.979 37.087 38.000 0.110 0.000 1.051 14 I HN 0.780 nan 8.210 nan 0.000 0.409 15 S N 0.316 116.092 115.700 0.127 0.000 2.365 15 S HA -0.272 4.197 4.470 -0.003 0.000 0.225 15 S C 1.903 176.579 174.600 0.126 0.000 1.039 15 S CA 1.683 59.968 58.200 0.142 0.000 1.033 15 S CB -0.639 62.609 63.200 0.079 0.000 0.887 15 S HN 0.611 nan 8.310 nan 0.000 0.447 16 D N 1.070 121.513 120.400 0.072 0.000 2.158 16 D HA -0.124 4.515 4.640 -0.003 0.000 0.197 16 D C 1.909 178.234 176.300 0.042 0.000 0.995 16 D CA 0.843 54.872 54.000 0.047 0.000 0.846 16 D CB -0.217 40.593 40.800 0.017 0.000 0.941 16 D HN 0.309 nan 8.370 nan 0.000 0.456 17 L N 0.180 121.414 121.223 0.019 0.000 1.994 17 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 17 L C 2.618 179.493 176.870 0.007 0.000 1.071 17 L CA 1.306 56.129 54.840 -0.029 0.000 0.745 17 L CB -0.408 41.601 42.059 -0.083 0.000 0.892 17 L HN 0.195 nan 8.230 nan 0.000 0.431 18 H N -0.265 118.902 119.070 0.162 0.000 2.352 18 H HA -0.169 4.386 4.556 -0.003 0.000 0.299 18 H C 2.343 177.808 175.328 0.229 0.000 1.097 18 H CA 1.445 57.645 56.048 0.253 0.000 1.311 18 H CB -0.075 29.824 29.762 0.228 0.000 1.377 18 H HN 0.460 nan 8.280 nan 0.000 0.504 19 Q N -0.051 119.905 119.800 0.259 0.000 2.077 19 Q HA -0.115 4.223 4.340 -0.003 0.000 0.206 19 Q C 2.263 178.331 176.000 0.112 0.000 0.989 19 Q CA 1.701 57.603 55.803 0.164 0.000 0.853 19 Q CB -0.665 28.136 28.738 0.106 0.000 0.907 19 Q HN 0.445 nan 8.270 nan 0.000 0.418 20 T N 2.063 116.667 114.554 0.083 0.000 2.708 20 T HA -0.086 4.262 4.350 -0.003 0.000 0.266 20 T C 2.150 176.885 174.700 0.059 0.000 1.037 20 T CA 0.864 62.993 62.100 0.048 0.000 1.146 20 T CB -0.274 68.603 68.868 0.015 0.000 0.865 20 T HN 0.146 nan 8.240 nan 0.000 0.435 21 L N 0.920 122.199 121.223 0.094 0.000 2.012 21 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 21 L C 2.672 179.532 176.870 -0.018 0.000 1.073 21 L CA 1.621 56.517 54.840 0.092 0.000 0.748 21 L CB -0.540 41.614 42.059 0.158 0.000 0.891 21 L HN 0.251 nan 8.230 nan 0.000 0.431 22 K N 0.163 120.539 120.400 -0.040 0.000 2.044 22 K HA -0.224 4.095 4.320 -0.003 0.000 0.210 22 K C 2.137 178.703 176.600 -0.056 0.000 1.049 22 K CA 1.477 57.688 56.287 -0.126 0.000 0.927 22 K CB 0.113 32.643 32.500 0.050 0.000 0.713 22 K HN 0.099 nan 8.250 nan 0.000 0.443 23 K N 0.616 121.016 120.400 -0.000 0.000 2.116 23 K HA -0.038 4.280 4.320 -0.003 0.000 0.203 23 K C 2.034 178.637 176.600 0.005 0.000 1.052 23 K CA 1.008 57.297 56.287 0.005 0.000 0.952 23 K CB -0.144 32.366 32.500 0.016 0.000 0.729 23 K HN 0.271 nan 8.250 nan 0.000 0.446 24 E N 0.873 121.081 120.200 0.013 0.000 2.150 24 E HA -0.051 4.297 4.350 -0.003 0.000 0.193 24 E C 1.823 178.435 176.600 0.021 0.000 0.985 24 E CA 0.772 57.184 56.400 0.021 0.000 0.814 24 E CB 0.090 29.811 29.700 0.036 0.000 0.752 24 E HN 0.268 nan 8.360 nan 0.000 0.466 25 L N -0.378 120.851 121.223 0.011 0.000 2.640 25 L HA 0.288 4.626 4.340 -0.003 0.000 0.230 25 L C 0.579 177.449 176.870 -0.000 0.000 1.123 25 L CA 0.086 54.931 54.840 0.007 0.000 0.900 25 L CB 0.152 42.219 42.059 0.014 0.000 1.146 25 L HN -0.046 nan 8.230 nan 0.000 0.484 26 A N 0.815 123.635 122.820 -0.000 0.000 2.846 26 A HA -0.197 4.121 4.320 -0.003 0.000 0.287 26 A C 0.375 178.021 177.584 0.104 0.000 1.469 26 A CA 0.378 52.440 52.037 0.042 0.000 0.757 26 A CB -2.352 16.677 19.000 0.049 0.000 1.033 26 A HN 0.321 nan 8.150 nan 0.000 0.516 27 L N -0.165 121.003 121.223 -0.092 0.000 2.473 27 L HA 0.303 4.641 4.340 -0.003 0.000 0.268 27 L C -1.397 175.215 176.870 -0.430 0.000 1.215 27 L CA -1.763 52.857 54.840 -0.368 0.000 0.823 27 L CB -0.041 41.607 42.059 -0.685 0.000 1.099 27 L HN 0.229 nan 8.230 nan 0.000 0.483 28 P HA -0.047 nan 4.420 nan 0.000 0.267 28 P C -0.002 176.929 177.300 -0.614 0.000 1.201 28 P CA -0.134 62.280 63.100 -1.143 0.000 0.775 28 P CB 0.402 30.637 31.700 -2.441 0.000 0.854 29 E N 2.227 122.226 120.200 -0.335 0.000 2.118 29 E HA -0.232 4.116 4.350 -0.003 0.000 0.195 29 E C 1.150 177.712 176.600 -0.064 0.000 0.992 29 E CA 1.691 58.026 56.400 -0.108 0.000 0.804 29 E CB -1.397 28.316 29.700 0.022 0.000 0.741 29 E HN 0.564 nan 8.360 nan 0.000 0.458 30 F N -0.665 119.248 119.950 -0.062 0.000 2.769 30 F HA 0.244 4.768 4.527 -0.005 0.000 0.304 30 F C 0.296 176.052 175.800 -0.072 0.000 1.158 30 F CA -1.336 56.624 58.000 -0.066 0.000 1.398 30 F CB -1.101 37.855 39.000 -0.073 0.000 1.094 30 F HN -0.130 nan 8.300 nan 0.000 0.553 31 Y N 2.630 122.711 120.300 -0.365 0.000 2.969 31 Y HA 0.174 4.722 4.550 -0.003 0.000 0.339 31 Y C 1.586 177.422 175.900 -0.107 0.000 1.272 31 Y CA -0.064 57.856 58.100 -0.299 0.000 1.577 31 Y CB 0.925 39.208 38.460 -0.296 0.000 1.234 31 Y HN 0.235 nan 8.280 nan 0.000 0.590 32 G N 3.460 111.917 108.800 -0.572 0.000 2.679 32 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.212 32 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.212 32 G C 0.164 174.567 174.900 -0.828 0.000 1.137 32 G CA 0.367 45.147 45.100 -0.534 0.000 0.787 32 G HN 0.911 nan 8.290 nan 0.000 0.534 33 E N -0.314 118.913 120.200 -1.621 0.000 2.210 33 E HA -0.242 4.106 4.350 -0.003 0.000 0.201 33 E C -0.153 175.773 176.600 -1.123 0.000 1.339 33 E CA 0.663 56.325 56.400 -1.230 0.000 0.699 33 E CB -1.530 27.864 29.700 -0.510 0.000 1.126 33 E HN 0.889 nan 8.360 nan 0.000 0.355 34 N N -2.008 116.059 118.700 -1.056 0.000 3.185 34 N HA 0.265 5.004 4.740 -0.003 0.000 0.238 34 N C 0.086 175.530 175.510 -0.110 0.000 1.451 34 N CA -0.933 51.831 53.050 -0.477 0.000 0.888 34 N CB 0.295 38.632 38.487 -0.250 0.000 1.413 34 N HN -0.052 nan 8.380 nan 0.000 0.511 35 L N -0.551 120.718 121.223 0.077 0.000 2.141 35 L HA -0.050 4.288 4.340 -0.003 0.000 0.209 35 L C 0.953 177.910 176.870 0.145 0.000 1.094 35 L CA 1.250 56.185 54.840 0.158 0.000 0.763 35 L CB -0.444 41.686 42.059 0.118 0.000 0.908 35 L HN 0.635 nan 8.230 nan 0.000 0.437 36 D N 0.350 120.800 120.400 0.084 0.000 2.117 36 D HA -0.121 4.517 4.640 -0.003 0.000 0.198 36 D C 2.250 178.655 176.300 0.175 0.000 0.982 36 D CA 1.500 55.570 54.000 0.116 0.000 0.828 36 D CB 0.118 40.950 40.800 0.053 0.000 0.967 36 D HN 0.308 nan 8.370 nan 0.000 0.464 37 A N 1.065 123.945 122.820 0.100 0.000 1.898 37 A HA -0.126 4.193 4.320 -0.003 0.000 0.216 37 A C 2.159 179.913 177.584 0.284 0.000 1.181 37 A CA 0.860 52.977 52.037 0.134 0.000 0.620 37 A CB -0.612 18.357 19.000 -0.052 0.000 0.819 37 A HN 0.228 nan 8.150 nan 0.000 0.442 38 L N -0.612 120.811 121.223 0.333 0.000 2.017 38 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 38 L C 2.265 179.221 176.870 0.143 0.000 1.073 38 L CA 2.244 57.256 54.840 0.286 0.000 0.745 38 L CB -0.869 41.385 42.059 0.325 0.000 0.894 38 L HN 0.690 nan 8.230 nan 0.000 0.432 39 W N 0.698 122.003 121.300 0.009 0.000 2.333 39 W HA -0.312 4.347 4.660 -0.001 0.000 0.316 39 W C 2.144 178.675 176.519 0.020 0.000 1.215 39 W CA 2.029 59.366 57.345 -0.013 0.000 1.278 39 W CB -0.491 28.970 29.460 0.003 0.000 1.154 39 W HN 0.439 nan 8.180 nan 0.000 0.486 40 D N -0.054 120.402 120.400 0.093 0.000 2.133 40 D HA -0.224 4.415 4.640 -0.003 0.000 0.195 40 D C 2.219 178.499 176.300 -0.034 0.000 0.997 40 D CA 2.535 56.537 54.000 0.004 0.000 0.840 40 D CB -0.574 40.304 40.800 0.131 0.000 0.947 40 D HN 0.051 nan 8.370 nan 0.000 0.452 41 C N -0.302 118.990 119.300 -0.013 0.000 2.450 41 C HA 0.056 4.514 4.460 -0.003 0.000 0.279 41 C C 2.770 177.735 174.990 -0.042 0.000 1.335 41 C CA 0.020 59.020 59.018 -0.030 0.000 1.749 41 C CB -1.097 26.527 27.740 -0.195 0.000 1.963 41 C HN 0.432 nan 8.230 nan 0.000 0.501 42 L N 1.081 122.219 121.223 -0.143 0.000 2.109 42 L HA -0.084 4.254 4.340 -0.003 0.000 0.207 42 L C 2.704 179.509 176.870 -0.109 0.000 1.086 42 L CA 2.047 56.802 54.840 -0.141 0.000 0.760 42 L CB -0.896 41.017 42.059 -0.243 0.000 0.910 42 L HN 0.503 nan 8.230 nan 0.000 0.437 43 T N -4.592 109.759 114.554 -0.338 0.000 3.081 43 T HA 0.139 4.487 4.350 -0.003 0.000 0.250 43 T C 1.177 175.797 174.700 -0.134 0.000 1.100 43 T CA 0.560 62.456 62.100 -0.340 0.000 1.038 43 T CB 0.485 68.899 68.868 -0.757 0.000 0.962 43 T HN 0.305 nan 8.240 nan 0.000 0.516 44 G N -0.772 108.001 108.800 -0.045 0.000 4.658 44 G HA2 0.378 4.336 3.960 -0.003 0.000 0.279 44 G HA3 0.378 4.336 3.960 -0.003 0.000 0.279 44 G C 0.090 175.101 174.900 0.186 0.000 0.997 44 G CA -0.300 44.832 45.100 0.053 0.000 0.765 44 G HN 0.364 nan 8.290 nan 0.000 0.442 45 W N 0.414 121.656 121.300 -0.097 0.000 5.194 45 W HA 0.129 4.790 4.660 0.002 0.000 0.160 45 W C 0.113 176.528 176.519 -0.174 0.000 1.096 45 W CA 0.918 58.196 57.345 -0.111 0.000 1.802 45 W CB 0.058 29.450 29.460 -0.113 0.000 0.525 45 W HN 0.204 nan 8.180 nan 0.000 1.087 46 V N 2.209 122.140 119.914 0.029 0.000 2.999 46 V HA 0.195 4.313 4.120 -0.003 0.000 0.307 46 V C 0.214 176.006 176.094 -0.503 0.000 1.084 46 V CA -0.026 62.149 62.300 -0.209 0.000 1.155 46 V CB 0.649 32.316 31.823 -0.261 0.000 0.975 46 V HN 0.207 nan 8.190 nan 0.000 0.490 47 E N 1.797 121.726 120.200 -0.452 0.000 2.366 47 E HA 0.354 4.703 4.350 -0.003 0.000 0.266 47 E C -1.513 174.737 176.600 -0.582 0.000 1.051 47 E CA -0.477 55.682 56.400 -0.401 0.000 0.884 47 E CB 0.675 30.242 29.700 -0.222 0.000 1.006 47 E HN 0.751 nan 8.360 nan 0.000 0.417 48 Y N 2.257 122.539 120.300 -0.031 0.000 2.536 48 Y HA 0.366 4.914 4.550 -0.003 0.000 0.347 48 Y C -1.766 174.125 175.900 -0.016 0.000 1.000 48 Y CA -2.323 55.767 58.100 -0.016 0.000 1.051 48 Y CB 1.158 39.606 38.460 -0.020 0.000 1.259 48 Y HN 0.539 nan 8.280 nan 0.000 0.468 49 P HA 0.352 nan 4.420 nan 0.000 0.274 49 P C -1.477 175.973 177.300 0.250 0.000 1.237 49 P CA -0.441 62.820 63.100 0.268 0.000 0.793 49 P CB 1.298 33.075 31.700 0.128 0.000 0.977 50 L N 1.711 123.154 121.223 0.366 0.000 2.356 50 L HA 0.462 4.801 4.340 -0.003 0.000 0.277 50 L C -1.191 175.784 176.870 0.175 0.000 0.996 50 L CA -0.728 54.252 54.840 0.234 0.000 0.822 50 L CB 1.843 44.073 42.059 0.284 0.000 1.256 50 L HN 0.074 nan 8.230 nan 0.000 0.413 51 V N 6.238 126.216 119.914 0.106 0.000 2.328 51 V HA 0.438 4.557 4.120 -0.003 0.000 0.278 51 V C -0.376 175.748 176.094 0.050 0.000 1.021 51 V CA -0.410 61.931 62.300 0.069 0.000 0.838 51 V CB 1.275 33.125 31.823 0.046 0.000 0.999 51 V HN 0.725 nan 8.190 nan 0.000 0.447 52 L N 4.891 126.125 121.223 0.019 0.000 2.280 52 L HA 0.544 4.882 4.340 -0.003 0.000 0.287 52 L C 0.006 176.863 176.870 -0.020 0.000 1.023 52 L CA 0.186 55.001 54.840 -0.042 0.000 0.819 52 L CB 1.399 43.311 42.059 -0.244 0.000 1.212 52 L HN 0.738 nan 8.230 nan 0.000 0.420 53 E N 5.706 125.917 120.200 0.018 0.000 2.055 53 E HA 0.046 4.395 4.350 -0.003 0.000 0.274 53 E C -1.309 175.352 176.600 0.102 0.000 0.949 53 E CA -0.524 55.905 56.400 0.048 0.000 0.775 53 E CB 0.612 30.326 29.700 0.025 0.000 1.097 53 E HN 0.711 nan 8.360 nan 0.000 0.404 54 W N 7.635 128.866 121.300 -0.115 0.000 2.085 54 W HA 0.197 4.855 4.660 -0.003 0.000 0.392 54 W C -0.270 176.210 176.519 -0.065 0.000 0.862 54 W CA -0.695 56.586 57.345 -0.107 0.000 1.542 54 W CB 0.407 29.790 29.460 -0.129 0.000 1.672 54 W HN 0.487 nan 8.180 nan 0.000 0.309 55 R N 4.404 124.851 120.500 -0.088 0.000 2.390 55 R HA -0.001 4.337 4.340 -0.003 0.000 0.291 55 R C 0.755 176.967 176.300 -0.147 0.000 1.070 55 R CA 0.140 56.188 56.100 -0.087 0.000 1.014 55 R CB 0.582 30.835 30.300 -0.079 0.000 1.007 55 R HN 0.437 nan 8.270 nan 0.000 0.466 56 Q N 0.162 119.915 119.800 -0.079 0.000 2.439 56 Q HA -0.272 4.066 4.340 -0.003 0.000 0.325 56 Q C -0.886 175.049 176.000 -0.109 0.000 1.372 56 Q CA 1.840 57.597 55.803 -0.076 0.000 0.909 56 Q CB -2.332 26.360 28.738 -0.077 0.000 1.167 56 Q HN 0.605 nan 8.270 nan 0.000 0.418 68 A N 0.415 123.342 122.820 0.179 0.000 2.021 68 A HA 0.325 4.643 4.320 -0.003 0.000 0.216 68 A C 1.885 179.716 177.584 0.410 0.000 1.163 68 A CA 2.254 54.494 52.037 0.338 0.000 0.676 68 A CB -0.156 19.015 19.000 0.285 0.000 0.818 68 A HN 0.372 nan 8.150 nan 0.000 0.453 69 E N 0.275 120.616 120.200 0.234 0.000 2.106 69 E HA -0.084 4.264 4.350 -0.003 0.000 0.192 69 E C 2.161 178.805 176.600 0.075 0.000 0.984 69 E CA 1.452 57.932 56.400 0.134 0.000 0.806 69 E CB -0.321 29.435 29.700 0.095 0.000 0.750 69 E HN 0.421 nan 8.360 nan 0.000 0.458 70 S N -0.908 114.849 115.700 0.095 0.000 2.370 70 S HA -0.138 4.330 4.470 -0.003 0.000 0.226 70 S C 1.905 176.564 174.600 0.099 0.000 1.033 70 S CA 1.197 59.445 58.200 0.080 0.000 1.011 70 S CB -0.238 63.016 63.200 0.090 0.000 0.852 70 S HN 0.166 nan 8.310 nan 0.000 0.457 71 V N 1.652 121.657 119.914 0.153 0.000 2.358 71 V HA -0.117 4.001 4.120 -0.003 0.000 0.246 71 V C 2.231 178.393 176.094 0.113 0.000 1.047 71 V CA 1.560 63.981 62.300 0.202 0.000 1.035 71 V CB -0.627 31.392 31.823 0.327 0.000 0.658 71 V HN 0.416 nan 8.190 nan 0.000 0.452 72 L N 0.125 121.235 121.223 -0.188 0.000 2.046 72 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 72 L C 2.458 179.252 176.870 -0.128 0.000 1.077 72 L CA 2.198 56.731 54.840 -0.512 0.000 0.747 72 L CB -0.855 40.700 42.059 -0.840 0.000 0.896 72 L HN 0.373 nan 8.230 nan 0.000 0.432 73 Q N -0.860 118.909 119.800 -0.051 0.000 2.096 73 Q HA -0.203 4.135 4.340 -0.003 0.000 0.204 73 Q C 2.085 178.123 176.000 0.062 0.000 0.982 73 Q CA 2.597 58.401 55.803 0.001 0.000 0.850 73 Q CB -0.114 28.623 28.738 -0.002 0.000 0.901 73 Q HN 0.521 nan 8.270 nan 0.000 0.422 74 V N 0.348 120.320 119.914 0.095 0.000 2.332 74 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 74 V C 1.953 178.150 176.094 0.172 0.000 1.055 74 V CA 1.848 64.234 62.300 0.144 0.000 1.038 74 V CB -0.755 31.148 31.823 0.133 0.000 0.651 74 V HN 0.334 nan 8.190 nan 0.000 0.450 75 F N 0.182 120.165 119.950 0.054 0.000 2.171 75 F HA -0.107 4.418 4.527 -0.003 0.000 0.300 75 F C 2.630 178.445 175.800 0.025 0.000 1.090 75 F CA 1.539 59.557 58.000 0.030 0.000 1.293 75 F CB -0.381 38.578 39.000 -0.068 0.000 1.013 75 F HN -0.035 nan 8.300 nan 0.000 0.486 76 R N 0.098 120.705 120.500 0.178 0.000 2.075 76 R HA -0.127 4.212 4.340 -0.003 0.000 0.232 76 R C 2.093 178.461 176.300 0.113 0.000 1.126 76 R CA 1.414 57.570 56.100 0.093 0.000 0.963 76 R CB -0.413 29.901 30.300 0.025 0.000 0.858 76 R HN 0.371 nan 8.270 nan 0.000 0.435 77 E N 0.433 120.724 120.200 0.152 0.000 2.051 77 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 77 E C 2.050 178.868 176.600 0.363 0.000 0.991 77 E CA 1.161 57.684 56.400 0.206 0.000 0.799 77 E CB -0.089 29.697 29.700 0.142 0.000 0.748 77 E HN 0.322 nan 8.360 nan 0.000 0.449 78 A N 1.913 124.984 122.820 0.419 0.000 1.908 78 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 78 A C 2.079 179.686 177.584 0.038 0.000 1.181 78 A CA 1.889 54.014 52.037 0.147 0.000 0.627 78 A CB -0.477 18.503 19.000 -0.034 0.000 0.818 78 A HN 0.119 nan 8.150 nan 0.000 0.445 79 K N -0.247 120.192 120.400 0.064 0.000 2.057 79 K HA -0.068 4.250 4.320 -0.003 0.000 0.207 79 K C 2.007 178.614 176.600 0.012 0.000 1.049 79 K CA 1.312 57.604 56.287 0.009 0.000 0.931 79 K CB -0.347 32.176 32.500 0.037 0.000 0.714 79 K HN 0.338 nan 8.250 nan 0.000 0.440 80 A N 0.790 123.644 122.820 0.055 0.000 2.067 80 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 80 A C 1.812 179.432 177.584 0.059 0.000 1.158 80 A CA 1.523 53.590 52.037 0.050 0.000 0.661 80 A CB -0.329 18.707 19.000 0.060 0.000 0.801 80 A HN 0.520 nan 8.150 nan 0.000 0.452 81 E N -1.361 118.893 120.200 0.090 0.000 2.285 81 E HA 0.189 4.537 4.350 -0.003 0.000 0.194 81 E C 1.212 177.818 176.600 0.011 0.000 0.997 81 E CA 1.135 57.592 56.400 0.094 0.000 0.845 81 E CB -0.036 29.768 29.700 0.173 0.000 0.782 81 E HN 0.633 nan 8.360 nan 0.000 0.491 82 G N -1.417 107.361 108.800 -0.037 0.000 2.367 82 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.181 82 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.181 82 G C 0.349 175.147 174.900 -0.170 0.000 1.000 82 G CA -0.197 44.855 45.100 -0.079 0.000 0.693 82 G HN 0.261 nan 8.290 nan 0.000 0.480 83 C N 1.422 120.571 119.300 -0.251 0.000 2.703 83 C HA 0.456 4.914 4.460 -0.003 0.000 0.411 83 C C 0.850 175.511 174.990 -0.548 0.000 1.290 83 C CA 0.222 58.908 59.018 -0.554 0.000 2.054 83 C CB 0.926 28.290 27.740 -0.628 0.000 2.732 83 C HN 0.485 nan 8.230 nan 0.000 0.650 84 D N 1.605 121.520 120.400 -0.808 0.000 2.563 84 D HA 0.376 5.014 4.640 -0.003 0.000 0.222 84 D C -0.380 175.806 176.300 -0.191 0.000 1.145 84 D CA 0.050 53.831 54.000 -0.364 0.000 1.001 84 D CB -0.414 40.278 40.800 -0.180 0.000 1.049 84 D HN 0.413 nan 8.370 nan 0.000 0.515 85 I N 1.738 122.245 120.570 -0.105 0.000 2.406 85 I HA 0.225 4.394 4.170 -0.003 0.000 0.290 85 I C 0.097 176.242 176.117 0.047 0.000 0.999 85 I CA -0.625 60.713 61.300 0.064 0.000 1.124 85 I CB 2.106 40.181 38.000 0.126 0.000 1.289 85 I HN -0.044 nan 8.210 nan 0.000 0.441 86 T N 7.234 121.824 114.554 0.060 0.000 2.756 86 T HA 0.580 4.928 4.350 -0.003 0.000 0.290 86 T C -0.137 174.574 174.700 0.018 0.000 0.985 86 T CA -0.264 61.854 62.100 0.030 0.000 0.955 86 T CB 0.716 69.600 68.868 0.027 0.000 0.930 86 T HN 0.266 nan 8.240 nan 0.000 0.451 87 I N 4.425 124.991 120.570 -0.007 0.000 2.354 87 I HA 0.416 4.584 4.170 -0.003 0.000 0.286 87 I C -0.175 175.928 176.117 -0.023 0.000 1.007 87 I CA -0.658 60.615 61.300 -0.045 0.000 1.167 87 I CB 1.126 39.068 38.000 -0.098 0.000 1.320 87 I HN 0.483 nan 8.210 nan 0.000 0.458 88 I N 7.199 127.769 120.570 -0.001 0.000 2.297 88 I HA 0.269 4.438 4.170 -0.003 0.000 0.291 88 I C -0.308 175.844 176.117 0.057 0.000 1.033 88 I CA -0.468 60.845 61.300 0.022 0.000 1.253 88 I CB 0.773 38.788 38.000 0.024 0.000 1.396 88 I HN 0.391 nan 8.210 nan 0.000 0.476 89 L N 7.249 128.505 121.223 0.055 0.000 2.328 89 L HA 0.252 4.590 4.340 -0.003 0.000 0.280 89 L C 0.678 177.595 176.870 0.077 0.000 1.111 89 L CA -0.078 54.823 54.840 0.101 0.000 0.909 89 L CB 0.088 42.195 42.059 0.080 0.000 1.277 89 L HN 0.710 nan 8.230 nan 0.000 0.433 90 S N 0.000 115.744 115.700 0.074 0.000 2.498 90 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 90 S CA 0.000 58.223 58.200 0.038 0.000 1.107 90 S CB 0.000 63.213 63.200 0.021 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517