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 3jth_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLKDXEQNS AKAVVLLKAX ANERRLQILC XLHNQELSVG ELCAKLQLSQ DATA SEQUENCE SALSQHLAWL RRDGLVTTRK EAQTVYYTLK SEEVKAXIKL LHSLYC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 1.147 119.849 118.700 0.003 0.000 2.573 2 N HA 0.008 4.758 4.740 0.017 0.000 0.187 2 N C 1.651 177.164 175.510 0.004 0.000 1.107 2 N CA 1.831 54.883 53.050 0.004 0.000 0.918 2 N CB -0.519 37.970 38.487 0.003 0.000 0.966 2 N HN 0.745 nan 8.380 nan 0.000 0.448 3 L N -0.779 120.446 121.223 0.004 0.000 2.017 3 L HA -0.063 4.287 4.340 0.017 0.000 0.208 3 L C 2.007 178.880 176.870 0.005 0.000 1.073 3 L CA 1.239 56.081 54.840 0.004 0.000 0.745 3 L CB -0.712 41.350 42.059 0.004 0.000 0.894 3 L HN -0.128 nan 8.230 nan 0.000 0.432 4 K N 0.726 121.129 120.400 0.005 0.000 2.148 4 K HA -0.028 4.302 4.320 0.017 0.000 0.204 4 K C 0.305 176.909 176.600 0.005 0.000 1.050 4 K CA 1.044 57.334 56.287 0.005 0.000 0.942 4 K CB -0.461 32.041 32.500 0.004 0.000 0.724 4 K HN 0.489 nan 8.250 nan 0.000 0.446 8 Q N 0.605 120.410 119.800 0.008 0.000 2.172 8 Q HA 0.022 4.372 4.340 0.017 0.000 0.200 8 Q C 1.578 177.584 176.000 0.010 0.000 0.964 8 Q CA 1.427 57.235 55.803 0.008 0.000 0.855 8 Q CB -0.000 28.742 28.738 0.007 0.000 0.918 8 Q HN 0.224 nan 8.270 nan 0.000 0.444 9 N N 0.298 119.003 118.700 0.010 0.000 2.290 9 N HA -0.092 4.658 4.740 0.017 0.000 0.179 9 N C 1.975 177.493 175.510 0.013 0.000 1.016 9 N CA 1.428 54.484 53.050 0.011 0.000 0.871 9 N CB -0.248 38.246 38.487 0.010 0.000 0.987 9 N HN 0.214 nan 8.380 nan 0.000 0.431 10 S N 0.909 116.617 115.700 0.012 0.000 2.383 10 S HA -0.063 4.417 4.470 0.017 0.000 0.229 10 S C 2.121 176.731 174.600 0.016 0.000 1.030 10 S CA 1.148 59.356 58.200 0.014 0.000 1.002 10 S CB -0.377 62.830 63.200 0.012 0.000 0.829 10 S HN 0.316 nan 8.310 nan 0.000 0.467 11 A N 2.249 125.078 122.820 0.015 0.000 1.898 11 A HA -0.017 4.313 4.320 0.017 0.000 0.216 11 A C 2.260 179.855 177.584 0.019 0.000 1.181 11 A CA 1.563 53.610 52.037 0.016 0.000 0.620 11 A CB -0.579 18.429 19.000 0.014 0.000 0.819 11 A HN 0.611 nan 8.150 nan 0.000 0.442 12 K N -0.108 120.302 120.400 0.017 0.000 2.097 12 K HA 0.010 4.340 4.320 0.017 0.000 0.205 12 K C 2.271 178.885 176.600 0.023 0.000 1.050 12 K CA 1.103 57.402 56.287 0.019 0.000 0.938 12 K CB -0.321 32.188 32.500 0.016 0.000 0.718 12 K HN 0.427 nan 8.250 nan 0.000 0.442 13 A N 0.961 123.795 122.820 0.023 0.000 1.877 13 A HA -0.124 4.206 4.320 0.017 0.000 0.216 13 A C 2.353 179.956 177.584 0.031 0.000 1.186 13 A CA 1.430 53.483 52.037 0.026 0.000 0.620 13 A CB -0.739 18.275 19.000 0.022 0.000 0.822 13 A HN 0.074 nan 8.150 nan 0.000 0.443 14 V N -0.257 119.675 119.914 0.030 0.000 2.594 14 V HA -0.223 3.907 4.120 0.017 0.000 0.253 14 V C 2.529 178.650 176.094 0.044 0.000 1.069 14 V CA 1.775 64.096 62.300 0.034 0.000 1.082 14 V CB -0.683 31.158 31.823 0.030 0.000 0.680 14 V HN 0.378 nan 8.190 nan 0.000 0.469 15 V N -0.296 119.643 119.914 0.041 0.000 2.261 15 V HA -0.257 3.873 4.120 0.017 0.000 0.246 15 V C 2.356 178.488 176.094 0.063 0.000 1.047 15 V CA 2.311 64.639 62.300 0.047 0.000 1.015 15 V CB -0.527 31.316 31.823 0.033 0.000 0.642 15 V HN 0.538 nan 8.190 nan 0.000 0.446 16 L N -0.627 120.629 121.223 0.055 0.000 2.017 16 L HA -0.143 4.207 4.340 0.017 0.000 0.208 16 L C 2.198 179.113 176.870 0.075 0.000 1.073 16 L CA 1.871 56.750 54.840 0.065 0.000 0.745 16 L CB -0.678 41.413 42.059 0.052 0.000 0.894 16 L HN 0.152 nan 8.230 nan 0.000 0.432 17 L N -0.074 121.185 121.223 0.060 0.000 2.013 17 L HA -0.263 4.087 4.340 0.017 0.000 0.212 17 L C 2.571 179.480 176.870 0.065 0.000 1.073 17 L CA 1.865 56.738 54.840 0.055 0.000 0.753 17 L CB -1.072 41.012 42.059 0.042 0.000 0.890 17 L HN 0.317 nan 8.230 nan 0.000 0.432 18 K N -0.851 119.597 120.400 0.080 0.000 2.097 18 K HA -0.023 4.307 4.320 0.017 0.000 0.206 18 K C 1.184 177.877 176.600 0.156 0.000 1.049 18 K CA 0.763 57.110 56.287 0.101 0.000 0.933 18 K CB -0.244 32.325 32.500 0.114 0.000 0.717 18 K HN 0.349 nan 8.250 nan 0.000 0.442 22 N N -0.125 118.517 118.700 -0.096 0.000 2.493 22 N HA 0.342 5.092 4.740 0.017 0.000 0.279 22 N C 0.612 176.034 175.510 -0.148 0.000 1.082 22 N CA -0.303 52.665 53.050 -0.137 0.000 0.963 22 N CB 1.240 39.605 38.487 -0.204 0.000 1.627 22 N HN 0.221 nan 8.380 nan 0.000 0.499 23 E N 1.138 121.252 120.200 -0.143 0.000 2.035 23 E HA -0.264 4.096 4.350 0.017 0.000 0.204 23 E C 1.047 177.522 176.600 -0.209 0.000 1.025 23 E CA 1.431 57.739 56.400 -0.154 0.000 0.835 23 E CB 0.037 29.659 29.700 -0.130 0.000 0.764 23 E HN 0.491 nan 8.360 nan 0.000 0.457 24 R N 0.638 120.949 120.500 -0.314 0.000 2.096 24 R HA -0.050 4.300 4.340 0.017 0.000 0.235 24 R C 2.235 178.255 176.300 -0.466 0.000 1.127 24 R CA 1.107 56.913 56.100 -0.490 0.000 0.968 24 R CB -0.524 29.215 30.300 -0.935 0.000 0.861 24 R HN 0.239 nan 8.270 nan 0.000 0.440 25 R N 0.154 120.415 120.500 -0.398 0.000 2.075 25 R HA -0.071 4.279 4.340 0.017 0.000 0.232 25 R C 2.267 178.509 176.300 -0.097 0.000 1.126 25 R CA 0.869 56.858 56.100 -0.185 0.000 0.963 25 R CB -0.514 29.730 30.300 -0.092 0.000 0.858 25 R HN 0.049 nan 8.270 nan 0.000 0.435 26 L N 1.673 122.835 121.223 -0.103 0.000 2.046 26 L HA -0.184 4.166 4.340 0.017 0.000 0.208 26 L C 2.139 178.972 176.870 -0.062 0.000 1.077 26 L CA 1.747 56.550 54.840 -0.062 0.000 0.747 26 L CB -0.398 41.615 42.059 -0.076 0.000 0.896 26 L HN 0.141 nan 8.230 nan 0.000 0.432 27 Q N -0.748 118.992 119.800 -0.100 0.000 2.096 27 Q HA -0.218 4.132 4.340 0.017 0.000 0.204 27 Q C 2.274 178.251 176.000 -0.040 0.000 0.982 27 Q CA 2.072 57.826 55.803 -0.081 0.000 0.850 27 Q CB -0.241 28.432 28.738 -0.107 0.000 0.901 27 Q HN 0.561 nan 8.270 nan 0.000 0.422 28 I N 0.405 120.942 120.570 -0.055 0.000 2.202 28 I HA -0.285 3.895 4.170 0.017 0.000 0.242 28 I C 2.152 178.291 176.117 0.036 0.000 1.091 28 I CA 1.019 62.308 61.300 -0.019 0.000 1.368 28 I CB -0.208 37.768 38.000 -0.041 0.000 1.058 28 I HN 0.192 nan 8.210 nan 0.000 0.410 29 L N 0.124 121.372 121.223 0.042 0.000 2.046 29 L HA -0.187 4.163 4.340 0.017 0.000 0.208 29 L C 1.714 178.662 176.870 0.129 0.000 1.077 29 L CA 0.609 55.501 54.840 0.086 0.000 0.747 29 L CB -0.577 41.528 42.059 0.077 0.000 0.896 29 L HN 0.359 nan 8.230 nan 0.000 0.432 33 H N 2.462 121.552 119.070 0.033 0.000 3.138 33 H HA 0.092 4.658 4.556 0.016 0.000 0.275 33 H C 0.738 176.021 175.328 -0.074 0.000 0.997 33 H CA 1.566 57.584 56.048 -0.049 0.000 1.460 33 H CB -0.026 29.599 29.762 -0.228 0.000 1.524 33 H HN 0.232 nan 8.280 nan 0.000 0.532 34 N N 2.924 121.379 118.700 -0.409 0.000 2.721 34 N HA -0.289 4.461 4.740 0.017 0.000 0.249 34 N C -1.072 174.322 175.510 -0.193 0.000 1.072 34 N CA 1.000 53.830 53.050 -0.366 0.000 0.710 34 N CB -0.510 37.623 38.487 -0.590 0.000 0.993 34 N HN 0.902 nan 8.380 nan 0.000 0.547 35 Q N -1.724 118.019 119.800 -0.094 0.000 2.776 35 Q HA 0.387 4.737 4.340 0.017 0.000 0.289 35 Q C -1.970 174.038 176.000 0.013 0.000 0.912 35 Q CA -1.087 54.689 55.803 -0.045 0.000 0.789 35 Q CB 1.157 29.874 28.738 -0.035 0.000 1.498 35 Q HN 0.102 nan 8.270 nan 0.000 0.408 36 E N 1.270 121.478 120.200 0.013 0.000 2.179 36 E HA 0.667 5.027 4.350 0.017 0.000 0.275 36 E C -0.962 175.742 176.600 0.173 0.000 0.945 36 E CA -0.751 55.697 56.400 0.081 0.000 0.792 36 E CB 1.874 31.568 29.700 -0.011 0.000 1.125 36 E HN 0.391 nan 8.360 nan 0.000 0.397 37 L N 1.387 122.785 121.223 0.292 0.000 2.409 37 L HA 0.389 4.739 4.340 0.017 0.000 0.262 37 L C -0.013 177.080 176.870 0.372 0.000 0.992 37 L CA -0.916 54.113 54.840 0.316 0.000 0.817 37 L CB 2.205 44.378 42.059 0.189 0.000 1.350 37 L HN 0.585 nan 8.230 nan 0.000 0.411 38 S N 0.261 116.104 115.700 0.239 0.000 2.693 38 S HA 0.379 4.859 4.470 0.017 0.000 0.276 38 S C 1.057 175.719 174.600 0.103 0.000 1.192 38 S CA -0.805 57.426 58.200 0.053 0.000 0.994 38 S CB 1.735 64.823 63.200 -0.185 0.000 1.012 38 S HN 0.316 nan 8.310 nan 0.000 0.550 39 V N 1.894 121.865 119.914 0.095 0.000 2.282 39 V HA -0.134 3.996 4.120 0.017 0.000 0.249 39 V C 2.777 178.877 176.094 0.010 0.000 1.057 39 V CA 2.495 64.812 62.300 0.028 0.000 1.032 39 V CB -1.871 29.974 31.823 0.037 0.000 0.645 39 V HN 1.060 nan 8.190 nan 0.000 0.447 40 G N -0.764 108.042 108.800 0.010 0.000 2.446 40 G HA2 -0.257 3.713 3.960 0.017 0.000 0.217 40 G HA3 -0.257 3.713 3.960 0.017 0.000 0.217 40 G C 1.478 176.391 174.900 0.022 0.000 1.168 40 G CA 0.974 46.080 45.100 0.011 0.000 0.771 40 G HN 0.572 nan 8.290 nan 0.000 0.551 41 E N -0.155 120.069 120.200 0.040 0.000 2.077 41 E HA -0.022 4.338 4.350 0.017 0.000 0.193 41 E C 2.582 179.206 176.600 0.040 0.000 0.989 41 E CA 0.485 56.917 56.400 0.053 0.000 0.800 41 E CB -0.151 29.602 29.700 0.088 0.000 0.746 41 E HN 0.386 nan 8.360 nan 0.000 0.452 42 L N 0.583 121.826 121.223 0.033 0.000 2.027 42 L HA -0.199 4.151 4.340 0.017 0.000 0.206 42 L C 2.860 179.728 176.870 -0.004 0.000 1.074 42 L CA 1.208 56.054 54.840 0.010 0.000 0.745 42 L CB -0.531 41.515 42.059 -0.022 0.000 0.898 42 L HN 0.444 nan 8.230 nan 0.000 0.433 43 C N -1.445 117.851 119.300 -0.007 0.000 2.435 43 C HA 0.050 4.520 4.460 0.017 0.000 0.279 43 C C 2.874 177.863 174.990 -0.002 0.000 1.321 43 C CA 0.080 59.094 59.018 -0.008 0.000 1.752 43 C CB -1.327 26.409 27.740 -0.007 0.000 1.959 43 C HN 0.455 nan 8.230 nan 0.000 0.500 44 A N 1.406 124.229 122.820 0.005 0.000 1.930 44 A HA 0.001 4.331 4.320 0.017 0.000 0.215 44 A C 2.289 179.878 177.584 0.008 0.000 1.176 44 A CA 1.237 53.279 52.037 0.007 0.000 0.632 44 A CB -0.479 18.529 19.000 0.013 0.000 0.819 44 A HN 0.709 nan 8.150 nan 0.000 0.445 45 K N -0.505 119.902 120.400 0.012 0.000 2.432 45 K HA 0.173 4.503 4.320 0.017 0.000 0.196 45 K C 0.896 177.497 176.600 0.002 0.000 1.038 45 K CA 0.625 56.920 56.287 0.013 0.000 0.986 45 K CB -0.040 32.475 32.500 0.025 0.000 0.782 45 K HN 0.446 nan 8.250 nan 0.000 0.485 46 L N -0.149 121.070 121.223 -0.006 0.000 2.817 46 L HA 0.098 4.448 4.340 0.017 0.000 0.248 46 L C -0.466 176.392 176.870 -0.020 0.000 1.133 46 L CA -0.114 54.714 54.840 -0.019 0.000 0.935 46 L CB 0.236 42.276 42.059 -0.031 0.000 1.266 46 L HN 0.025 nan 8.230 nan 0.000 0.535 47 Q N 0.804 120.597 119.800 -0.012 0.000 2.452 47 Q HA -0.192 4.158 4.340 0.017 0.000 0.318 47 Q C -0.717 175.276 176.000 -0.012 0.000 1.386 47 Q CA 0.663 56.460 55.803 -0.010 0.000 0.872 47 Q CB -1.537 27.194 28.738 -0.012 0.000 1.151 47 Q HN 0.197 nan 8.270 nan 0.000 0.417 48 L N -0.453 120.764 121.223 -0.010 0.000 2.346 48 L HA 0.617 4.967 4.340 0.017 0.000 0.276 48 L C -0.046 176.825 176.870 0.001 0.000 1.006 48 L CA -0.263 54.575 54.840 -0.004 0.000 0.817 48 L CB 2.090 44.145 42.059 -0.007 0.000 1.272 48 L HN 0.195 nan 8.230 nan 0.000 0.421 49 S N 2.625 118.328 115.700 0.005 0.000 2.576 49 S HA 0.056 4.536 4.470 0.017 0.000 0.272 49 S C 1.009 175.610 174.600 0.002 0.000 1.352 49 S CA -0.482 57.719 58.200 0.003 0.000 1.021 49 S CB 0.605 63.807 63.200 0.002 0.000 0.887 49 S HN 0.651 nan 8.310 nan 0.000 0.542 50 Q N 1.518 121.318 119.800 -0.001 0.000 2.096 50 Q HA -0.137 4.213 4.340 0.017 0.000 0.204 50 Q C 2.620 178.618 176.000 -0.003 0.000 0.982 50 Q CA 1.980 57.781 55.803 -0.003 0.000 0.850 50 Q CB -0.729 28.008 28.738 -0.001 0.000 0.901 50 Q HN 0.906 nan 8.270 nan 0.000 0.422 51 S N 0.125 115.823 115.700 -0.003 0.000 2.387 51 S HA -0.008 4.472 4.470 0.017 0.000 0.226 51 S C 2.144 176.735 174.600 -0.015 0.000 1.026 51 S CA 0.939 59.134 58.200 -0.008 0.000 0.972 51 S CB -0.197 62.997 63.200 -0.010 0.000 0.814 51 S HN 0.334 nan 8.310 nan 0.000 0.477 52 A N 1.979 124.798 122.820 -0.002 0.000 1.877 52 A HA 0.083 4.413 4.320 0.017 0.000 0.216 52 A C 2.252 179.869 177.584 0.055 0.000 1.186 52 A CA 1.595 53.639 52.037 0.012 0.000 0.620 52 A CB -0.981 18.050 19.000 0.053 0.000 0.822 52 A HN 0.544 nan 8.150 nan 0.000 0.443 53 L N 0.143 121.396 121.223 0.051 0.000 2.046 53 L HA -0.113 4.237 4.340 0.017 0.000 0.208 53 L C 2.495 179.366 176.870 0.002 0.000 1.077 53 L CA 2.587 57.451 54.840 0.040 0.000 0.747 53 L CB -0.709 41.340 42.059 -0.018 0.000 0.896 53 L HN 0.300 nan 8.230 nan 0.000 0.432 54 S N -0.634 115.057 115.700 -0.014 0.000 2.370 54 S HA -0.259 4.221 4.470 0.017 0.000 0.226 54 S C 1.824 176.422 174.600 -0.002 0.000 1.033 54 S CA 1.660 59.853 58.200 -0.012 0.000 1.011 54 S CB -0.344 62.856 63.200 -0.001 0.000 0.852 54 S HN 0.609 nan 8.310 nan 0.000 0.457 55 Q N 0.041 119.819 119.800 -0.037 0.000 2.016 55 Q HA -0.107 4.243 4.340 0.017 0.000 0.200 55 Q C 2.091 178.062 176.000 -0.047 0.000 0.978 55 Q CA 1.202 56.962 55.803 -0.072 0.000 0.833 55 Q CB -0.307 28.319 28.738 -0.188 0.000 0.895 55 Q HN 0.602 nan 8.270 nan 0.000 0.427 56 H N 0.599 119.683 119.070 0.024 0.000 2.353 56 H HA -0.086 4.479 4.556 0.015 0.000 0.300 56 H C 2.232 177.614 175.328 0.090 0.000 1.090 56 H CA 1.126 57.194 56.048 0.034 0.000 1.327 56 H CB -0.124 29.616 29.762 -0.036 0.000 1.383 56 H HN 0.209 nan 8.280 nan 0.000 0.508 57 L N 0.047 121.345 121.223 0.124 0.000 2.017 57 L HA -0.159 4.191 4.340 0.017 0.000 0.208 57 L C 2.948 179.897 176.870 0.131 0.000 1.073 57 L CA 0.986 55.853 54.840 0.044 0.000 0.745 57 L CB -0.558 41.402 42.059 -0.165 0.000 0.894 57 L HN 0.206 nan 8.230 nan 0.000 0.432 58 A N -0.672 122.222 122.820 0.123 0.000 1.892 58 A HA -0.304 4.026 4.320 0.017 0.000 0.218 58 A C 2.000 179.671 177.584 0.145 0.000 1.188 58 A CA 1.949 54.058 52.037 0.121 0.000 0.631 58 A CB -1.205 17.849 19.000 0.091 0.000 0.822 58 A HN 0.598 nan 8.150 nan 0.000 0.447 59 W N -0.145 121.167 121.300 0.019 0.000 2.335 59 W HA -0.166 4.498 4.660 0.007 0.000 0.311 59 W C 1.856 178.403 176.519 0.046 0.000 1.213 59 W CA 1.678 59.040 57.345 0.027 0.000 1.274 59 W CB -0.260 29.216 29.460 0.028 0.000 1.148 59 W HN 0.270 nan 8.180 nan 0.000 0.498 60 L N 0.770 122.228 121.223 0.391 0.000 2.042 60 L HA -0.226 4.124 4.340 0.017 0.000 0.210 60 L C 2.548 179.496 176.870 0.130 0.000 1.076 60 L CA 1.738 56.743 54.840 0.276 0.000 0.749 60 L CB -1.507 40.688 42.059 0.226 0.000 0.893 60 L HN -0.035 nan 8.230 nan 0.000 0.432 61 R N -0.675 119.893 120.500 0.113 0.000 2.088 61 R HA -0.197 4.153 4.340 0.017 0.000 0.232 61 R C 2.251 178.545 176.300 -0.010 0.000 1.136 61 R CA 1.593 57.736 56.100 0.072 0.000 0.926 61 R CB -0.765 29.585 30.300 0.083 0.000 0.837 61 R HN 0.324 nan 8.270 nan 0.000 0.429 62 R N 0.887 121.340 120.500 -0.078 0.000 2.159 62 R HA -0.223 4.127 4.340 0.017 0.000 0.249 62 R C 1.217 177.396 176.300 -0.201 0.000 1.136 62 R CA 2.432 58.425 56.100 -0.177 0.000 0.951 62 R CB -0.492 29.610 30.300 -0.329 0.000 0.876 62 R HN 0.180 nan 8.270 nan 0.000 0.440 63 D N -1.330 118.923 120.400 -0.244 0.000 2.352 63 D HA 0.088 4.738 4.640 0.017 0.000 0.232 63 D C 0.413 176.680 176.300 -0.056 0.000 1.055 63 D CA 0.888 54.779 54.000 -0.183 0.000 0.891 63 D CB 0.084 40.769 40.800 -0.192 0.000 0.897 63 D HN 0.576 nan 8.370 nan 0.000 0.529 64 G N 0.554 109.335 108.800 -0.032 0.000 2.283 64 G HA2 -0.295 3.675 3.960 0.017 0.000 0.280 64 G HA3 -0.295 3.675 3.960 0.017 0.000 0.280 64 G C 0.822 175.744 174.900 0.037 0.000 1.029 64 G CA 0.432 45.535 45.100 0.006 0.000 0.840 64 G HN 0.443 nan 8.290 nan 0.000 0.505 65 L N -1.621 119.640 121.223 0.063 0.000 2.554 65 L HA 0.312 4.662 4.340 0.017 0.000 0.225 65 L C 0.715 177.645 176.870 0.101 0.000 1.104 65 L CA 0.303 55.195 54.840 0.087 0.000 0.866 65 L CB 0.390 42.518 42.059 0.115 0.000 1.047 65 L HN 0.192 nan 8.230 nan 0.000 0.468 66 V N -1.220 118.761 119.914 0.112 0.000 2.971 66 V HA 0.485 4.615 4.120 0.017 0.000 0.309 66 V C -0.353 175.819 176.094 0.131 0.000 1.130 66 V CA -0.559 61.826 62.300 0.141 0.000 0.964 66 V CB 2.326 34.266 31.823 0.195 0.000 1.029 66 V HN 0.045 nan 8.190 nan 0.000 0.427 67 T N 0.852 115.476 114.554 0.117 0.000 2.858 67 T HA 0.802 5.162 4.350 0.017 0.000 0.285 67 T C -0.276 174.428 174.700 0.006 0.000 1.052 67 T CA -0.633 61.504 62.100 0.061 0.000 1.009 67 T CB 2.051 70.937 68.868 0.030 0.000 1.241 67 T HN 0.902 nan 8.240 nan 0.000 0.542 68 T N -0.976 113.531 114.554 -0.079 0.000 2.907 68 T HA 0.783 5.143 4.350 0.017 0.000 0.290 68 T C -0.990 173.641 174.700 -0.116 0.000 1.066 68 T CA -1.077 60.887 62.100 -0.226 0.000 1.012 68 T CB 2.011 70.672 68.868 -0.345 0.000 1.184 68 T HN 0.616 nan 8.240 nan 0.000 0.522 69 R N 1.220 121.656 120.500 -0.107 0.000 2.659 69 R HA 0.318 4.668 4.340 0.017 0.000 0.290 69 R C -0.997 175.318 176.300 0.025 0.000 1.253 69 R CA -0.494 55.599 56.100 -0.012 0.000 1.010 69 R CB 1.580 31.899 30.300 0.031 0.000 1.236 69 R HN 0.746 nan 8.270 nan 0.000 0.413 70 K N 1.324 121.719 120.400 -0.008 0.000 2.202 70 K HA 0.125 4.455 4.320 0.017 0.000 0.238 70 K C -0.671 175.961 176.600 0.054 0.000 1.070 70 K CA 0.259 56.540 56.287 -0.010 0.000 0.859 70 K CB 0.326 32.812 32.500 -0.024 0.000 1.140 70 K HN 0.537 nan 8.250 nan 0.000 0.515 71 E N -0.743 119.470 120.200 0.022 0.000 3.843 71 E HA 0.265 4.625 4.350 0.017 0.000 0.391 71 E C -1.715 174.895 176.600 0.016 0.000 1.038 71 E CA 0.631 57.064 56.400 0.055 0.000 0.745 71 E CB 0.088 29.891 29.700 0.173 0.000 1.301 71 E HN 0.643 nan 8.360 nan 0.000 0.504 72 A N 4.675 127.503 122.820 0.014 0.000 2.409 72 A HA -0.319 4.011 4.320 0.017 0.000 0.290 72 A C 1.036 178.614 177.584 -0.011 0.000 1.440 72 A CA 2.280 54.319 52.037 0.005 0.000 0.775 72 A CB -1.688 17.321 19.000 0.014 0.000 1.069 72 A HN 0.893 nan 8.150 nan 0.000 0.389 73 Q N -3.380 116.407 119.800 -0.021 0.000 2.342 73 Q HA -0.172 4.178 4.340 0.017 0.000 0.196 73 Q C 0.080 176.044 176.000 -0.060 0.000 0.629 73 Q CA 1.664 57.449 55.803 -0.031 0.000 1.365 73 Q CB -1.784 26.943 28.738 -0.019 0.000 1.406 73 Q HN 0.958 nan 8.270 nan 0.000 0.840 74 T N 1.055 115.554 114.554 -0.091 0.000 2.874 74 T HA 0.500 4.860 4.350 0.017 0.000 0.321 74 T C -0.153 174.354 174.700 -0.322 0.000 1.075 74 T CA -0.288 61.692 62.100 -0.201 0.000 0.966 74 T CB 1.231 69.970 68.868 -0.215 0.000 1.001 74 T HN 0.017 nan 8.240 nan 0.000 0.476 75 V N 4.422 124.155 119.914 -0.300 0.000 2.567 75 V HA 0.424 4.554 4.120 0.017 0.000 0.289 75 V C -0.775 175.036 176.094 -0.471 0.000 1.049 75 V CA -0.658 61.449 62.300 -0.321 0.000 0.969 75 V CB 0.747 32.414 31.823 -0.261 0.000 0.995 75 V HN 0.722 nan 8.190 nan 0.000 0.471 76 Y N 2.945 123.130 120.300 -0.191 0.000 2.364 76 Y HA 0.606 5.166 4.550 0.016 0.000 0.340 76 Y C -0.391 175.360 175.900 -0.249 0.000 0.975 76 Y CA -0.692 57.347 58.100 -0.101 0.000 1.089 76 Y CB 1.419 39.857 38.460 -0.037 0.000 1.192 76 Y HN 0.505 nan 8.280 nan 0.000 0.454 77 Y N 0.744 121.145 120.300 0.168 0.000 2.387 77 Y HA 0.650 5.209 4.550 0.015 0.000 0.330 77 Y C 0.548 176.511 175.900 0.105 0.000 1.133 77 Y CA -0.618 57.548 58.100 0.111 0.000 1.152 77 Y CB 2.197 40.707 38.460 0.083 0.000 1.215 77 Y HN 0.555 nan 8.280 nan 0.000 0.466 78 T N 2.024 116.702 114.554 0.207 0.000 2.821 78 T HA 0.495 4.855 4.350 0.017 0.000 0.306 78 T C -1.094 173.679 174.700 0.122 0.000 1.313 78 T CA -0.773 61.407 62.100 0.133 0.000 1.012 78 T CB 0.662 69.572 68.868 0.071 0.000 1.298 78 T HN 0.540 nan 8.240 nan 0.000 0.502 79 L N 3.018 124.300 121.223 0.097 0.000 2.467 79 L HA 0.373 4.723 4.340 0.017 0.000 0.270 79 L C 1.390 178.304 176.870 0.073 0.000 1.205 79 L CA 0.005 54.901 54.840 0.093 0.000 0.828 79 L CB 0.638 42.752 42.059 0.092 0.000 1.101 79 L HN 0.780 nan 8.230 nan 0.000 0.479 80 K N 0.668 121.110 120.400 0.071 0.000 2.324 80 K HA 0.055 4.385 4.320 0.017 0.000 0.222 80 K C 0.751 177.377 176.600 0.044 0.000 1.107 80 K CA 0.157 56.475 56.287 0.052 0.000 0.873 80 K CB 0.413 32.944 32.500 0.052 0.000 1.270 80 K HN 0.679 nan 8.250 nan 0.000 0.456 81 S N 1.376 117.104 115.700 0.048 0.000 2.562 81 S HA 0.060 4.540 4.470 0.017 0.000 0.281 81 S C 0.776 175.403 174.600 0.044 0.000 1.333 81 S CA -0.421 57.804 58.200 0.041 0.000 1.052 81 S CB 1.145 64.370 63.200 0.041 0.000 0.884 81 S HN 0.232 nan 8.310 nan 0.000 0.506 82 E N 2.637 122.859 120.200 0.036 0.000 2.150 82 E HA -0.115 4.245 4.350 0.017 0.000 0.193 82 E C 1.673 178.297 176.600 0.041 0.000 0.985 82 E CA 1.286 57.707 56.400 0.036 0.000 0.814 82 E CB -0.274 29.442 29.700 0.027 0.000 0.752 82 E HN 0.837 nan 8.360 nan 0.000 0.466 83 E N 0.555 120.779 120.200 0.039 0.000 2.047 83 E HA -0.106 4.254 4.350 0.017 0.000 0.191 83 E C 2.136 178.767 176.600 0.051 0.000 0.987 83 E CA 0.689 57.114 56.400 0.041 0.000 0.799 83 E CB -0.478 29.245 29.700 0.037 0.000 0.752 83 E HN 0.035 nan 8.360 nan 0.000 0.449 84 V N 0.878 120.827 119.914 0.059 0.000 2.407 84 V HA -0.296 3.833 4.120 0.017 0.000 0.248 84 V C 1.765 177.907 176.094 0.081 0.000 1.055 84 V CA 1.859 64.201 62.300 0.071 0.000 1.049 84 V CB -0.179 31.692 31.823 0.080 0.000 0.662 84 V HN 0.205 nan 8.190 nan 0.000 0.455 85 K N 0.324 120.774 120.400 0.082 0.000 2.032 85 K HA -0.067 4.263 4.320 0.017 0.000 0.209 85 K C 1.207 177.867 176.600 0.100 0.000 1.048 85 K CA 1.157 57.505 56.287 0.103 0.000 0.927 85 K CB -0.414 32.136 32.500 0.083 0.000 0.712 85 K HN 0.608 nan 8.250 nan 0.000 0.441 89 K N 1.528 121.905 120.400 -0.038 0.000 2.063 89 K HA -0.175 4.155 4.320 0.017 0.000 0.208 89 K C 2.102 178.676 176.600 -0.045 0.000 1.048 89 K CA 1.950 58.160 56.287 -0.129 0.000 0.928 89 K CB 0.097 32.630 32.500 0.056 0.000 0.713 89 K HN 0.174 nan 8.250 nan 0.000 0.442 90 L N 0.757 121.979 121.223 -0.001 0.000 2.056 90 L HA -0.097 4.253 4.340 0.017 0.000 0.207 90 L C 1.876 178.742 176.870 -0.006 0.000 1.078 90 L CA 1.305 56.143 54.840 -0.003 0.000 0.749 90 L CB -0.463 41.596 42.059 0.001 0.000 0.901 90 L HN 0.153 nan 8.230 nan 0.000 0.433 91 L N -0.483 120.755 121.223 0.024 0.000 2.083 91 L HA -0.228 4.122 4.340 0.017 0.000 0.209 91 L C 2.661 179.562 176.870 0.051 0.000 1.083 91 L CA 1.702 56.582 54.840 0.067 0.000 0.752 91 L CB -1.289 40.822 42.059 0.087 0.000 0.899 91 L HN 0.445 nan 8.230 nan 0.000 0.433 92 H N -1.267 117.767 119.070 -0.060 0.000 2.357 92 H HA -0.073 4.492 4.556 0.016 0.000 0.301 92 H C 2.316 177.618 175.328 -0.044 0.000 1.082 92 H CA 1.732 57.734 56.048 -0.077 0.000 1.342 92 H CB 0.182 29.782 29.762 -0.271 0.000 1.389 92 H HN 0.447 nan 8.280 nan 0.000 0.511 93 S N 0.096 115.823 115.700 0.045 0.000 2.453 93 S HA -0.063 4.417 4.470 0.017 0.000 0.231 93 S C 2.087 176.642 174.600 -0.075 0.000 1.005 93 S CA 0.421 58.621 58.200 0.000 0.000 0.949 93 S CB -0.235 62.961 63.200 -0.008 0.000 0.774 93 S HN 0.077 nan 8.310 nan 0.000 0.510 94 L N -0.161 120.966 121.223 -0.160 0.000 2.209 94 L HA 0.313 4.662 4.340 0.017 0.000 0.207 94 L C 0.468 177.014 176.870 -0.540 0.000 1.094 94 L CA 1.140 55.741 54.840 -0.398 0.000 0.790 94 L CB -0.586 41.117 42.059 -0.594 0.000 0.932 94 L HN 0.383 nan 8.230 nan 0.000 0.447 95 Y N -1.997 118.269 120.300 -0.057 0.000 2.669 95 Y HA 0.425 4.984 4.550 0.015 0.000 0.302 95 Y C 0.085 175.950 175.900 -0.059 0.000 1.000 95 Y CA -0.836 57.224 58.100 -0.066 0.000 1.222 95 Y CB 0.195 38.596 38.460 -0.099 0.000 1.209 95 Y HN -0.065 nan 8.280 nan 0.000 0.571 96 C N 0.000 119.335 119.300 0.059 0.000 2.653 96 C HA 0.000 4.470 4.460 0.017 0.000 0.325 96 C CA 0.000 59.054 59.018 0.061 0.000 1.963 96 C CB 0.000 27.797 27.740 0.095 0.000 2.134 96 C HN 0.000 nan 8.230 nan 0.000 0.568