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 3g74_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDTLYIKXDQ AVEITKKQVT VGDVAKLQCK NKNITNRLKS XKLLEDTTKG DATA SEQUENCE KKRYIVSIXK IIEXADQTFQ NVDIQNIGET ECVVEFKTP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 D N 2.619 122.984 120.400 -0.058 0.000 2.198 3 D HA 0.550 5.190 4.640 0.000 0.000 0.247 3 D C -0.059 176.164 176.300 -0.127 0.000 1.010 3 D CA -0.045 53.905 54.000 -0.083 0.000 0.880 3 D CB 1.876 42.614 40.800 -0.104 0.000 1.209 3 D HN 0.551 nan 8.370 nan 0.000 0.451 4 T N -0.714 113.746 114.554 -0.156 0.000 2.772 4 T HA 0.497 4.847 4.350 0.000 0.000 0.288 4 T C -0.348 174.086 174.700 -0.443 0.000 0.994 4 T CA -0.895 61.023 62.100 -0.304 0.000 0.951 4 T CB 0.749 69.423 68.868 -0.324 0.000 0.933 4 T HN 0.096 nan 8.240 nan 0.000 0.447 5 L N 4.541 125.511 121.223 -0.423 0.000 2.289 5 L HA 0.555 4.895 4.340 0.000 0.000 0.285 5 L C -1.510 175.099 176.870 -0.435 0.000 1.049 5 L CA -0.952 53.688 54.840 -0.333 0.000 0.804 5 L CB 0.240 42.171 42.059 -0.213 0.000 1.195 5 L HN 0.697 nan 8.230 nan 0.000 0.428 6 Y N 5.834 126.113 120.300 -0.036 0.000 2.331 6 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 6 Y C -0.052 175.837 175.900 -0.017 0.000 0.976 6 Y CA -0.609 57.477 58.100 -0.022 0.000 1.137 6 Y CB 1.121 39.568 38.460 -0.021 0.000 1.172 6 Y HN 0.366 nan 8.280 nan 0.000 0.478 7 I N 4.240 124.874 120.570 0.106 0.000 2.389 7 I HA 0.401 4.571 4.170 0.000 0.000 0.288 7 I C -0.261 175.893 176.117 0.062 0.000 0.999 7 I CA -0.851 60.487 61.300 0.064 0.000 1.129 7 I CB 1.774 39.794 38.000 0.032 0.000 1.288 7 I HN 0.569 nan 8.210 nan 0.000 0.444 11 Q N 0.047 119.846 119.800 -0.002 0.000 2.250 11 Q HA 0.381 4.721 4.340 0.000 0.000 0.200 11 Q C -0.372 175.626 176.000 -0.003 0.000 0.941 11 Q CA 0.898 56.702 55.803 0.000 0.000 0.872 11 Q CB 0.457 29.195 28.738 0.001 0.000 0.965 11 Q HN 0.423 nan 8.270 nan 0.000 0.480 12 A N -0.070 122.744 122.820 -0.009 0.000 2.566 12 A HA 0.636 4.956 4.320 0.000 0.000 0.297 12 A C -1.622 175.945 177.584 -0.028 0.000 1.059 12 A CA -0.579 51.448 52.037 -0.016 0.000 0.691 12 A CB 2.241 21.235 19.000 -0.011 0.000 1.282 12 A HN 0.055 nan 8.150 nan 0.000 0.401 13 V N 1.672 121.559 119.914 -0.046 0.000 2.851 13 V HA 0.383 4.503 4.120 0.000 0.000 0.307 13 V C -0.481 175.556 176.094 -0.094 0.000 1.129 13 V CA -0.538 61.724 62.300 -0.065 0.000 0.932 13 V CB 2.066 33.844 31.823 -0.074 0.000 1.024 13 V HN 0.957 nan 8.190 nan 0.000 0.426 14 E N 4.229 124.382 120.200 -0.079 0.000 2.200 14 E HA 0.495 4.845 4.350 0.000 0.000 0.283 14 E C -1.194 175.338 176.600 -0.112 0.000 1.015 14 E CA -0.508 55.842 56.400 -0.084 0.000 0.819 14 E CB 1.473 31.148 29.700 -0.041 0.000 1.081 14 E HN 0.318 nan 8.360 nan 0.000 0.397 15 I N 2.344 122.808 120.570 -0.176 0.000 2.509 15 I HA 0.099 4.269 4.170 0.000 0.000 0.293 15 I C 1.009 177.109 176.117 -0.028 0.000 1.020 15 I CA -0.215 60.984 61.300 -0.168 0.000 1.088 15 I CB 1.723 39.491 38.000 -0.387 0.000 1.267 15 I HN 0.501 nan 8.210 nan 0.000 0.430 16 T N 4.756 119.324 114.554 0.023 0.000 2.985 16 T HA 0.220 4.570 4.350 0.000 0.000 0.254 16 T C 0.707 175.467 174.700 0.099 0.000 1.021 16 T CA 0.352 62.492 62.100 0.067 0.000 0.957 16 T CB 0.155 69.045 68.868 0.036 0.000 1.047 16 T HN 0.518 nan 8.240 nan 0.000 0.511 17 K N 0.578 121.044 120.400 0.109 0.000 2.210 17 K HA 0.531 4.851 4.320 0.000 0.000 0.236 17 K C 0.661 177.380 176.600 0.199 0.000 1.016 17 K CA -0.820 55.535 56.287 0.114 0.000 0.913 17 K CB 0.912 33.457 32.500 0.075 0.000 1.141 17 K HN -0.200 nan 8.250 nan 0.000 0.462 18 K N 0.278 120.754 120.400 0.127 0.000 2.167 18 K HA -0.079 4.241 4.320 0.000 0.000 0.203 18 K C 0.649 177.323 176.600 0.123 0.000 1.052 18 K CA 0.942 57.279 56.287 0.083 0.000 0.956 18 K CB 0.046 32.548 32.500 0.003 0.000 0.735 18 K HN 0.520 nan 8.250 nan 0.000 0.451 19 Q N 0.205 120.091 119.800 0.143 0.000 2.496 19 Q HA 0.478 4.818 4.340 0.000 0.000 0.286 19 Q C -0.917 175.162 176.000 0.132 0.000 1.103 19 Q CA -1.083 54.807 55.803 0.145 0.000 0.813 19 Q CB 1.755 30.523 28.738 0.050 0.000 1.444 19 Q HN -0.113 nan 8.270 nan 0.000 0.443 20 V N 0.706 120.677 119.914 0.094 0.000 2.487 20 V HA 0.510 4.630 4.120 0.000 0.000 0.298 20 V C 0.347 176.450 176.094 0.014 0.000 1.028 20 V CA -0.577 61.738 62.300 0.025 0.000 0.860 20 V CB 1.044 32.850 31.823 -0.028 0.000 0.991 20 V HN 0.980 nan 8.190 nan 0.000 0.427 21 T N 0.775 115.333 114.554 0.008 0.000 2.874 21 T HA 0.425 4.776 4.350 0.000 0.000 0.281 21 T C 1.254 175.958 174.700 0.007 0.000 0.994 21 T CA -0.358 61.748 62.100 0.010 0.000 1.015 21 T CB 1.653 70.529 68.868 0.013 0.000 1.028 21 T HN 0.230 nan 8.240 nan 0.000 0.523 22 V N 2.211 122.134 119.914 0.015 0.000 2.317 22 V HA -0.143 3.977 4.120 0.000 0.000 0.251 22 V C 2.925 179.027 176.094 0.014 0.000 1.065 22 V CA 2.514 64.825 62.300 0.018 0.000 1.049 22 V CB -1.637 30.206 31.823 0.034 0.000 0.651 22 V HN 1.126 nan 8.190 nan 0.000 0.450 23 G N -0.473 108.336 108.800 0.015 0.000 2.422 23 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 23 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 23 G C 1.208 176.108 174.900 0.001 0.000 1.146 23 G CA 0.962 46.068 45.100 0.011 0.000 0.769 23 G HN 0.522 nan 8.290 nan 0.000 0.547 24 D N -0.145 120.252 120.400 -0.005 0.000 2.218 24 D HA -0.058 4.582 4.640 0.000 0.000 0.204 24 D C 2.359 178.644 176.300 -0.025 0.000 0.976 24 D CA 0.556 54.545 54.000 -0.019 0.000 0.853 24 D CB 0.148 40.930 40.800 -0.030 0.000 0.939 24 D HN 0.260 nan 8.370 nan 0.000 0.481 25 V N -0.611 119.293 119.914 -0.017 0.000 3.523 25 V HA 0.367 4.487 4.120 0.000 0.000 0.255 25 V C 0.421 176.512 176.094 -0.005 0.000 1.226 25 V CA 0.619 62.908 62.300 -0.017 0.000 1.092 25 V CB 0.609 32.423 31.823 -0.015 0.000 0.817 25 V HN 0.185 nan 8.190 nan 0.000 0.458 26 A N -0.604 122.217 122.820 0.002 0.000 2.604 26 A HA 0.673 4.993 4.320 0.000 0.000 0.295 26 A C -1.010 176.582 177.584 0.013 0.000 1.067 26 A CA -0.579 51.464 52.037 0.010 0.000 0.683 26 A CB 1.722 20.732 19.000 0.016 0.000 1.281 26 A HN -0.066 nan 8.150 nan 0.000 0.407 27 K N 0.498 120.908 120.400 0.016 0.000 2.123 27 K HA 0.817 5.137 4.320 0.000 0.000 0.248 27 K C -1.353 175.266 176.600 0.031 0.000 0.969 27 K CA -0.375 55.924 56.287 0.019 0.000 0.882 27 K CB 1.174 33.682 32.500 0.013 0.000 1.080 27 K HN 0.644 nan 8.250 nan 0.000 0.441 28 L N 2.053 123.296 121.223 0.033 0.000 2.445 28 L HA 0.429 4.769 4.340 0.000 0.000 0.262 28 L C -0.602 176.299 176.870 0.053 0.000 0.974 28 L CA -0.943 53.925 54.840 0.046 0.000 0.822 28 L CB 2.271 44.347 42.059 0.029 0.000 1.339 28 L HN 0.375 nan 8.230 nan 0.000 0.409 29 Q N 1.619 121.478 119.800 0.098 0.000 2.379 29 Q HA 0.643 4.983 4.340 0.000 0.000 0.278 29 Q C -1.525 174.576 176.000 0.169 0.000 1.068 29 Q CA -0.380 55.488 55.803 0.109 0.000 0.816 29 Q CB 3.234 32.023 28.738 0.086 0.000 1.387 29 Q HN 0.780 nan 8.270 nan 0.000 0.413 30 C N 1.517 120.878 119.300 0.102 0.000 3.279 30 C HA 0.265 4.725 4.460 0.000 0.000 0.386 30 C C 1.264 176.275 174.990 0.036 0.000 1.081 30 C CA -0.406 58.655 59.018 0.072 0.000 1.192 30 C CB 1.416 29.135 27.740 -0.036 0.000 1.552 30 C HN 1.064 nan 8.230 nan 0.000 0.559 31 K N 2.001 122.425 120.400 0.040 0.000 2.147 31 K HA -0.109 4.211 4.320 0.000 0.000 0.205 31 K C 0.627 177.225 176.600 -0.003 0.000 1.049 31 K CA 1.347 57.646 56.287 0.021 0.000 0.936 31 K CB -0.055 32.460 32.500 0.025 0.000 0.722 31 K HN 0.626 nan 8.250 nan 0.000 0.446 32 N N 1.148 119.834 118.700 -0.024 0.000 2.558 32 N HA 0.044 4.784 4.740 0.000 0.000 0.233 32 N C -0.194 175.288 175.510 -0.046 0.000 1.038 32 N CA 0.027 53.054 53.050 -0.037 0.000 0.934 32 N CB 1.169 39.622 38.487 -0.056 0.000 1.175 32 N HN -0.111 nan 8.380 nan 0.000 0.512 33 K N 1.840 122.225 120.400 -0.024 0.000 2.209 33 K HA 0.033 4.353 4.320 0.000 0.000 0.204 33 K C 1.277 177.866 176.600 -0.018 0.000 1.048 33 K CA 0.707 56.983 56.287 -0.018 0.000 0.940 33 K CB 0.051 32.547 32.500 -0.005 0.000 0.729 33 K HN 0.492 nan 8.250 nan 0.000 0.451 34 N N 0.739 119.430 118.700 -0.015 0.000 2.094 34 N HA -0.183 4.557 4.740 0.000 0.000 0.191 34 N C 1.513 177.020 175.510 -0.005 0.000 1.023 34 N CA 1.300 54.354 53.050 0.006 0.000 0.857 34 N CB -0.195 38.303 38.487 0.017 0.000 1.013 34 N HN 0.118 nan 8.380 nan 0.000 0.426 35 I N 1.188 121.690 120.570 -0.114 0.000 2.163 35 I HA -0.209 3.961 4.170 0.000 0.000 0.243 35 I C 2.429 178.450 176.117 -0.159 0.000 1.085 35 I CA 1.638 62.745 61.300 -0.322 0.000 1.347 35 I CB -1.926 35.766 38.000 -0.515 0.000 1.044 35 I HN 0.261 nan 8.210 nan 0.000 0.408 36 T N -1.331 113.171 114.554 -0.086 0.000 2.942 36 T HA -0.018 4.332 4.350 0.000 0.000 0.265 36 T C 1.723 176.437 174.700 0.023 0.000 1.062 36 T CA 0.712 62.798 62.100 -0.023 0.000 1.139 36 T CB -0.374 68.485 68.868 -0.016 0.000 0.883 36 T HN 0.134 nan 8.240 nan 0.000 0.468 37 N N 1.769 120.483 118.700 0.024 0.000 2.069 37 N HA -0.074 4.666 4.740 0.000 0.000 0.191 37 N C 2.000 177.549 175.510 0.065 0.000 1.031 37 N CA 1.511 54.583 53.050 0.038 0.000 0.852 37 N CB -0.444 38.061 38.487 0.031 0.000 1.018 37 N HN 0.475 nan 8.380 nan 0.000 0.423 38 R N 0.611 121.174 120.500 0.106 0.000 2.073 38 R HA -0.022 4.318 4.340 0.000 0.000 0.234 38 R C 2.070 178.469 176.300 0.165 0.000 1.134 38 R CA 1.033 57.226 56.100 0.155 0.000 0.952 38 R CB -0.764 29.704 30.300 0.279 0.000 0.850 38 R HN 0.187 nan 8.270 nan 0.000 0.433 39 L N 1.458 122.804 121.223 0.206 0.000 2.044 39 L HA -0.075 4.265 4.340 0.000 0.000 0.205 39 L C 2.164 179.093 176.870 0.098 0.000 1.075 39 L CA 2.168 57.125 54.840 0.194 0.000 0.747 39 L CB -0.628 41.556 42.059 0.210 0.000 0.903 39 L HN 0.379 nan 8.230 nan 0.000 0.435 40 K N -0.960 119.481 120.400 0.069 0.000 2.211 40 K HA -0.061 4.259 4.320 0.000 0.000 0.204 40 K C 0.925 177.546 176.600 0.036 0.000 1.047 40 K CA 1.064 57.377 56.287 0.043 0.000 0.935 40 K CB -0.377 32.142 32.500 0.032 0.000 0.728 40 K HN 0.307 nan 8.250 nan 0.000 0.452 44 L N 3.691 124.915 121.223 0.003 0.000 2.600 44 L HA 0.562 4.903 4.340 0.000 0.000 0.213 44 L C -0.901 175.965 176.870 -0.007 0.000 1.045 44 L CA 0.521 55.362 54.840 0.001 0.000 0.863 44 L CB 0.753 42.815 42.059 0.005 0.000 1.189 44 L HN 0.606 nan 8.230 nan 0.000 0.484 45 L N -0.797 120.423 121.223 -0.006 0.000 2.540 45 L HA 0.583 4.923 4.340 0.000 0.000 0.256 45 L C -1.535 175.325 176.870 -0.017 0.000 1.001 45 L CA -0.190 54.630 54.840 -0.033 0.000 0.843 45 L CB 1.984 44.022 42.059 -0.034 0.000 1.436 45 L HN 0.098 nan 8.230 nan 0.000 0.410 46 E N 0.991 121.116 120.200 -0.126 0.000 2.331 46 E HA 0.357 4.707 4.350 0.000 0.000 0.275 46 E C -1.727 174.624 176.600 -0.415 0.000 0.895 46 E CA -0.669 55.631 56.400 -0.166 0.000 0.753 46 E CB 1.846 31.476 29.700 -0.117 0.000 1.216 46 E HN 0.749 nan 8.360 nan 0.000 0.434 47 D N 0.097 120.157 120.400 -0.567 0.000 2.414 47 D HA 0.122 4.762 4.640 0.000 0.000 0.251 47 D C -0.529 175.598 176.300 -0.288 0.000 1.252 47 D CA 0.166 53.747 54.000 -0.698 0.000 0.999 47 D CB 1.222 41.458 40.800 -0.940 0.000 1.093 47 D HN 0.255 nan 8.370 nan 0.000 0.515 48 T N 0.251 114.703 114.554 -0.170 0.000 3.336 48 T HA 0.268 4.618 4.350 0.000 0.000 0.384 48 T C 1.236 175.888 174.700 -0.080 0.000 1.704 48 T CA 0.350 62.404 62.100 -0.076 0.000 1.334 48 T CB -0.934 67.932 68.868 -0.003 0.000 1.131 48 T HN 0.524 nan 8.240 nan 0.000 0.684 49 T N 3.186 117.684 114.554 -0.094 0.000 2.142 49 T HA -0.450 3.901 4.350 0.000 0.000 0.179 49 T C 1.639 176.306 174.700 -0.054 0.000 1.682 49 T CA 2.388 64.441 62.100 -0.078 0.000 0.955 49 T CB -1.078 67.761 68.868 -0.048 0.000 0.784 49 T HN 0.672 nan 8.240 nan 0.000 0.441 50 K N 2.022 122.403 120.400 -0.032 0.000 2.077 50 K HA 0.000 4.320 4.320 0.000 0.000 0.213 50 K C 1.563 178.156 176.600 -0.010 0.000 1.051 50 K CA 1.506 57.784 56.287 -0.016 0.000 0.929 50 K CB -0.933 31.560 32.500 -0.011 0.000 0.715 50 K HN 0.734 nan 8.250 nan 0.000 0.451 51 G N 1.741 110.532 108.800 -0.015 0.000 2.356 51 G HA2 0.126 4.086 3.960 0.000 0.000 0.300 51 G HA3 0.126 4.086 3.960 0.000 0.000 0.300 51 G C -1.017 173.891 174.900 0.013 0.000 1.107 51 G CA -0.510 44.590 45.100 -0.001 0.000 0.960 51 G HN 0.107 nan 8.290 nan 0.000 0.418 52 K N 2.770 123.197 120.400 0.046 0.000 2.363 52 K HA 0.214 4.535 4.320 0.000 0.000 0.289 52 K C 0.272 176.948 176.600 0.128 0.000 1.063 52 K CA 0.302 56.656 56.287 0.111 0.000 0.967 52 K CB 0.913 33.476 32.500 0.106 0.000 0.987 52 K HN 0.452 nan 8.250 nan 0.000 0.473 53 K N 2.019 122.554 120.400 0.225 0.000 2.409 53 K HA 0.435 4.755 4.320 0.000 0.000 0.252 53 K C -0.888 175.864 176.600 0.255 0.000 1.036 53 K CA -0.952 55.427 56.287 0.153 0.000 0.871 53 K CB 1.695 34.209 32.500 0.024 0.000 1.374 53 K HN 0.362 nan 8.250 nan 0.000 0.459 54 R N 1.296 121.814 120.500 0.030 0.000 2.494 54 R HA 0.378 4.718 4.340 0.000 0.000 0.305 54 R C -1.345 174.892 176.300 -0.105 0.000 0.959 54 R CA -0.645 55.492 56.100 0.062 0.000 0.864 54 R CB 1.200 31.509 30.300 0.015 0.000 1.159 54 R HN 0.466 nan 8.270 nan 0.000 0.446 55 Y N 1.403 121.773 120.300 0.117 0.000 2.570 55 Y HA 0.537 5.087 4.550 0.000 0.000 0.345 55 Y C -0.351 175.580 175.900 0.053 0.000 1.014 55 Y CA -1.151 57.010 58.100 0.101 0.000 1.063 55 Y CB 2.070 40.628 38.460 0.164 0.000 1.272 55 Y HN 0.446 nan 8.280 nan 0.000 0.477 56 I N 1.919 122.616 120.570 0.211 0.000 2.436 56 I HA 0.642 4.812 4.170 0.000 0.000 0.289 56 I C -1.713 174.472 176.117 0.113 0.000 1.010 56 I CA -0.510 60.861 61.300 0.119 0.000 1.098 56 I CB 1.021 39.062 38.000 0.068 0.000 1.266 56 I HN 0.335 nan 8.210 nan 0.000 0.434 57 V N 6.353 126.315 119.914 0.080 0.000 2.459 57 V HA 0.504 4.624 4.120 0.000 0.000 0.295 57 V C 0.136 176.255 176.094 0.040 0.000 1.029 57 V CA -0.575 61.760 62.300 0.059 0.000 0.874 57 V CB 1.495 33.344 31.823 0.043 0.000 0.985 57 V HN 0.780 nan 8.190 nan 0.000 0.438 58 S N 3.823 119.545 115.700 0.036 0.000 2.554 58 S HA 0.540 5.011 4.470 0.000 0.000 0.278 58 S C 0.038 174.652 174.600 0.024 0.000 1.242 58 S CA -0.473 57.744 58.200 0.028 0.000 1.051 58 S CB 0.830 64.046 63.200 0.027 0.000 0.986 58 S HN 0.568 nan 8.310 nan 0.000 0.502 62 I N 1.644 122.228 120.570 0.025 0.000 2.353 62 I HA -0.184 3.986 4.170 0.000 0.000 0.248 62 I C 2.113 178.253 176.117 0.040 0.000 1.119 62 I CA 1.183 62.503 61.300 0.032 0.000 1.417 62 I CB -0.113 37.907 38.000 0.032 0.000 1.078 62 I HN 0.175 nan 8.210 nan 0.000 0.421 63 I N 0.490 121.079 120.570 0.031 0.000 2.142 63 I HA -0.236 3.934 4.170 0.000 0.000 0.240 63 I C 1.768 177.906 176.117 0.034 0.000 1.078 63 I CA 0.908 62.227 61.300 0.031 0.000 1.343 63 I CB -0.232 37.779 38.000 0.019 0.000 1.046 63 I HN 0.287 nan 8.210 nan 0.000 0.405 67 D N 0.534 120.992 120.400 0.096 0.000 2.123 67 D HA -0.186 4.454 4.640 0.000 0.000 0.196 67 D C 1.964 178.271 176.300 0.012 0.000 0.992 67 D CA 1.837 55.872 54.000 0.059 0.000 0.833 67 D CB -0.149 40.670 40.800 0.032 0.000 0.954 67 D HN 0.724 nan 8.370 nan 0.000 0.455 68 Q N 0.098 119.881 119.800 -0.028 0.000 2.230 68 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 68 Q C 1.811 177.730 176.000 -0.135 0.000 0.963 68 Q CA 1.777 57.541 55.803 -0.064 0.000 0.866 68 Q CB 0.015 28.718 28.738 -0.059 0.000 0.931 68 Q HN 0.332 nan 8.270 nan 0.000 0.452 69 T N -1.918 112.480 114.554 -0.260 0.000 3.033 69 T HA 0.153 4.503 4.350 0.000 0.000 0.248 69 T C 0.253 174.631 174.700 -0.537 0.000 1.040 69 T CA -0.222 61.579 62.100 -0.499 0.000 1.133 69 T CB -0.049 68.358 68.868 -0.768 0.000 0.895 69 T HN 0.141 nan 8.240 nan 0.000 0.465 70 F N 2.589 122.533 119.950 -0.010 0.000 2.483 70 F HA 0.551 5.078 4.527 -0.000 0.000 0.329 70 F C 0.318 176.111 175.800 -0.012 0.000 1.064 70 F CA -1.375 56.618 58.000 -0.011 0.000 0.986 70 F CB 1.236 40.228 39.000 -0.013 0.000 1.218 70 F HN 0.090 nan 8.300 nan 0.000 0.484 71 Q N 0.251 120.163 119.800 0.187 0.000 2.243 71 Q HA 0.342 4.682 4.340 0.000 0.000 0.252 71 Q C -0.854 175.199 176.000 0.087 0.000 0.909 71 Q CA -0.784 55.082 55.803 0.104 0.000 0.922 71 Q CB 0.949 29.724 28.738 0.061 0.000 1.215 71 Q HN 0.846 nan 8.270 nan 0.000 0.427 72 N N -0.213 118.519 118.700 0.054 0.000 2.708 72 N HA -0.139 4.601 4.740 0.000 0.000 0.255 72 N C -1.460 174.048 175.510 -0.002 0.000 1.046 72 N CA 0.061 53.123 53.050 0.021 0.000 0.715 72 N CB -0.830 37.663 38.487 0.010 0.000 0.895 72 N HN 0.373 nan 8.380 nan 0.000 0.545 73 V N 0.657 120.573 119.914 0.003 0.000 2.409 73 V HA 0.268 4.388 4.120 0.000 0.000 0.291 73 V C -0.055 176.006 176.094 -0.054 0.000 1.020 73 V CA -0.675 61.591 62.300 -0.058 0.000 0.848 73 V CB 1.803 33.568 31.823 -0.097 0.000 0.990 73 V HN 0.170 nan 8.190 nan 0.000 0.430 74 D N 4.580 124.925 120.400 -0.092 0.000 2.232 74 D HA 0.460 5.100 4.640 0.000 0.000 0.242 74 D C -0.358 175.853 176.300 -0.149 0.000 1.093 74 D CA -0.173 53.770 54.000 -0.096 0.000 0.845 74 D CB 2.483 43.227 40.800 -0.093 0.000 1.124 74 D HN 0.245 nan 8.370 nan 0.000 0.467 75 I N 2.161 122.664 120.570 -0.112 0.000 2.396 75 I HA 0.064 4.234 4.170 0.000 0.000 0.292 75 I C 0.279 176.318 176.117 -0.131 0.000 0.999 75 I CA -0.267 60.956 61.300 -0.129 0.000 1.310 75 I CB 1.051 39.014 38.000 -0.060 0.000 1.404 75 I HN 0.049 nan 8.210 nan 0.000 0.496 76 Q N 5.649 125.340 119.800 -0.181 0.000 2.357 76 Q HA 0.321 4.661 4.340 0.000 0.000 0.266 76 Q C -0.685 175.316 176.000 0.001 0.000 1.021 76 Q CA -0.228 55.518 55.803 -0.096 0.000 0.784 76 Q CB 1.045 29.665 28.738 -0.195 0.000 1.243 76 Q HN 0.572 nan 8.270 nan 0.000 0.465 77 N N 4.978 123.690 118.700 0.020 0.000 2.408 77 N HA 0.100 4.840 4.740 0.000 0.000 0.257 77 N C -0.003 175.540 175.510 0.055 0.000 1.064 77 N CA -0.082 52.990 53.050 0.036 0.000 0.952 77 N CB 0.641 39.141 38.487 0.021 0.000 1.093 77 N HN 0.535 nan 8.380 nan 0.000 0.490 78 I N 2.479 123.088 120.570 0.065 0.000 3.445 78 I HA 0.164 4.334 4.170 0.000 0.000 0.288 78 I C 1.593 177.733 176.117 0.037 0.000 1.198 78 I CA 0.559 61.897 61.300 0.064 0.000 1.417 78 I CB -0.752 37.296 38.000 0.080 0.000 1.205 78 I HN 0.503 nan 8.210 nan 0.000 0.448 79 G N 0.398 109.218 108.800 0.033 0.000 2.773 79 G HA2 0.280 4.240 3.960 0.000 0.000 0.186 79 G HA3 0.280 4.240 3.960 0.000 0.000 0.186 79 G C 0.095 175.006 174.900 0.018 0.000 1.411 79 G CA -0.214 44.899 45.100 0.022 0.000 1.054 79 G HN 0.029 nan 8.290 nan 0.000 0.579 80 E N -0.616 119.593 120.200 0.015 0.000 2.376 80 E HA 0.226 4.576 4.350 0.000 0.000 0.254 80 E C 1.107 177.716 176.600 0.015 0.000 1.213 80 E CA 0.441 56.849 56.400 0.013 0.000 0.945 80 E CB 0.972 30.678 29.700 0.010 0.000 1.057 80 E HN 0.529 nan 8.360 nan 0.000 0.479 81 T N -3.111 111.451 114.554 0.014 0.000 2.975 81 T HA 0.161 4.511 4.350 0.000 0.000 0.257 81 T C 0.202 174.912 174.700 0.016 0.000 1.003 81 T CA -0.213 61.896 62.100 0.015 0.000 0.932 81 T CB 0.532 69.409 68.868 0.014 0.000 1.087 81 T HN 0.172 nan 8.240 nan 0.000 0.512 82 E N 0.193 120.402 120.200 0.016 0.000 2.293 82 E HA 0.520 4.870 4.350 0.000 0.000 0.270 82 E C -1.644 174.966 176.600 0.016 0.000 0.879 82 E CA -0.648 55.763 56.400 0.018 0.000 0.756 82 E CB 2.243 31.954 29.700 0.019 0.000 1.208 82 E HN 0.186 nan 8.360 nan 0.000 0.428 83 C N 2.700 122.012 119.300 0.019 0.000 2.381 83 C HA 0.423 4.883 4.460 0.000 0.000 0.328 83 C C -0.451 174.551 174.990 0.020 0.000 1.190 83 C CA -0.394 58.632 59.018 0.013 0.000 1.369 83 C CB 0.108 27.852 27.740 0.006 0.000 2.029 83 C HN 0.494 nan 8.230 nan 0.000 0.448 84 V N 7.201 127.124 119.914 0.014 0.000 2.455 84 V HA 0.290 4.410 4.120 0.000 0.000 0.273 84 V C 0.229 176.323 176.094 -0.001 0.000 1.045 84 V CA -0.026 62.287 62.300 0.021 0.000 0.976 84 V CB 1.199 33.031 31.823 0.015 0.000 0.993 84 V HN 0.691 nan 8.190 nan 0.000 0.475 85 V N 5.192 125.115 119.914 0.016 0.000 2.370 85 V HA 0.390 4.510 4.120 0.000 0.000 0.283 85 V C 0.076 176.148 176.094 -0.037 0.000 1.023 85 V CA -0.506 61.750 62.300 -0.073 0.000 0.857 85 V CB 1.532 33.290 31.823 -0.108 0.000 0.985 85 V HN 0.975 nan 8.190 nan 0.000 0.443 86 E N 4.415 124.544 120.200 -0.118 0.000 2.155 86 E HA 0.485 4.835 4.350 0.000 0.000 0.264 86 E C -1.370 175.176 176.600 -0.091 0.000 0.886 86 E CA -0.574 55.811 56.400 -0.025 0.000 0.752 86 E CB 0.918 30.616 29.700 -0.003 0.000 1.133 86 E HN 0.494 nan 8.360 nan 0.000 0.414 87 F N 4.068 124.075 119.950 0.095 0.000 2.384 87 F HA 0.340 4.867 4.527 0.000 0.000 0.338 87 F C 0.947 176.777 175.800 0.051 0.000 1.103 87 F CA 0.115 58.160 58.000 0.076 0.000 1.157 87 F CB 1.018 40.081 39.000 0.105 0.000 1.167 87 F HN 0.465 nan 8.300 nan 0.000 0.529 88 K N -0.643 119.893 120.400 0.226 0.000 1.998 88 K HA 0.557 4.877 4.320 0.000 0.000 0.250 88 K C -1.306 175.367 176.600 0.122 0.000 0.935 88 K CA -0.962 55.407 56.287 0.138 0.000 0.795 88 K CB 1.369 33.916 32.500 0.078 0.000 1.581 88 K HN 0.389 nan 8.250 nan 0.000 0.493 89 T N 1.834 116.434 114.554 0.077 0.000 2.779 89 T HA 0.412 4.762 4.350 0.000 0.000 0.280 89 T C -2.373 172.355 174.700 0.047 0.000 0.987 89 T CA -1.626 60.511 62.100 0.061 0.000 0.966 89 T CB 0.749 69.644 68.868 0.045 0.000 0.933 89 T HN 0.388 nan 8.240 nan 0.000 0.442 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.121 63.100 0.035 0.000 0.800 90 P CB 0.000 31.718 31.700 0.031 0.000 0.726