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 3ab5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKIQLVNQK EGIDVTIQCA GDQYILDAAE EQGVDLPYSC RAGACSTCAG DATA SEQUENCE KLVKGSVDQS DQSFLDEDQI SKGFILTCVA YPTSDCVIQT HQEEALY 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 0.000 176.097 176.300 -0.339 0.000 1.140 1 M CA 0.000 55.082 55.300 -0.363 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.151 0.000 1.302 2 Y N 1.033 121.344 120.300 0.018 0.000 2.334 2 Y HA 0.477 5.028 4.550 0.002 0.000 0.328 2 Y C 0.770 176.682 175.900 0.021 0.000 1.130 2 Y CA -0.496 57.617 58.100 0.021 0.000 1.163 2 Y CB 1.398 39.876 38.460 0.029 0.000 1.207 2 Y HN 0.496 nan 8.280 nan 0.000 0.471 3 K N 4.065 124.574 120.400 0.182 0.000 2.312 3 K HA 0.301 4.622 4.320 0.003 0.000 0.287 3 K C -1.341 175.320 176.600 0.101 0.000 1.062 3 K CA -0.280 56.071 56.287 0.106 0.000 0.934 3 K CB 0.218 32.764 32.500 0.077 0.000 1.027 3 K HN 0.530 nan 8.250 nan 0.000 0.478 4 I N 5.021 125.640 120.570 0.081 0.000 2.390 4 I HA 0.145 4.317 4.170 0.003 0.000 0.283 4 I C -0.273 175.873 176.117 0.047 0.000 1.016 4 I CA -0.386 60.953 61.300 0.065 0.000 1.151 4 I CB 1.120 39.162 38.000 0.071 0.000 1.293 4 I HN 0.738 nan 8.210 nan 0.000 0.458 5 Q N 6.714 126.537 119.800 0.038 0.000 2.296 5 Q HA 0.546 4.888 4.340 0.003 0.000 0.257 5 Q C -1.490 174.527 176.000 0.028 0.000 0.942 5 Q CA -0.509 55.312 55.803 0.031 0.000 0.939 5 Q CB 1.300 30.053 28.738 0.025 0.000 1.198 5 Q HN 0.594 nan 8.270 nan 0.000 0.429 6 L N 5.147 126.388 121.223 0.030 0.000 2.287 6 L HA 0.563 4.905 4.340 0.003 0.000 0.287 6 L C -0.488 176.400 176.870 0.031 0.000 1.022 6 L CA -0.942 53.918 54.840 0.033 0.000 0.814 6 L CB 1.492 43.573 42.059 0.037 0.000 1.217 6 L HN 0.470 nan 8.230 nan 0.000 0.420 7 V N 0.266 120.199 119.914 0.031 0.000 2.823 7 V HA 0.691 4.813 4.120 0.003 0.000 0.312 7 V C -0.772 175.345 176.094 0.038 0.000 1.072 7 V CA -0.474 61.843 62.300 0.029 0.000 0.937 7 V CB 2.102 33.937 31.823 0.020 0.000 1.013 7 V HN 0.838 nan 8.190 nan 0.000 0.430 8 N N 3.167 121.889 118.700 0.038 0.000 2.747 8 N HA 0.114 4.855 4.740 0.003 0.000 0.262 8 N C 0.850 176.381 175.510 0.035 0.000 1.261 8 N CA -0.149 52.928 53.050 0.045 0.000 0.809 8 N CB 2.146 40.674 38.487 0.069 0.000 1.450 8 N HN 0.929 nan 8.380 nan 0.000 0.560 9 Q N 2.876 122.691 119.800 0.025 0.000 2.096 9 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 9 Q C 1.373 177.386 176.000 0.021 0.000 0.982 9 Q CA 1.485 57.300 55.803 0.020 0.000 0.850 9 Q CB -0.364 28.383 28.738 0.014 0.000 0.901 9 Q HN 0.667 nan 8.270 nan 0.000 0.422 10 K N 1.022 121.436 120.400 0.023 0.000 2.057 10 K HA -0.148 4.174 4.320 0.003 0.000 0.207 10 K C 1.312 177.930 176.600 0.030 0.000 1.049 10 K CA 1.590 57.890 56.287 0.022 0.000 0.931 10 K CB 0.101 32.611 32.500 0.017 0.000 0.714 10 K HN 0.400 nan 8.250 nan 0.000 0.440 11 E N -0.864 119.361 120.200 0.042 0.000 2.474 11 E HA 0.088 4.439 4.350 0.003 0.000 0.195 11 E C 0.373 176.994 176.600 0.034 0.000 1.039 11 E CA 0.269 56.697 56.400 0.047 0.000 0.881 11 E CB 0.612 30.355 29.700 0.071 0.000 0.970 11 E HN 0.550 nan 8.360 nan 0.000 0.486 12 G N 2.257 111.074 108.800 0.029 0.000 2.273 12 G HA2 -0.294 3.667 3.960 0.003 0.000 0.280 12 G HA3 -0.294 3.667 3.960 0.003 0.000 0.280 12 G C 0.084 174.998 174.900 0.024 0.000 1.047 12 G CA 0.134 45.247 45.100 0.023 0.000 0.869 12 G HN 0.266 nan 8.290 nan 0.000 0.502 13 I N 0.413 121.000 120.570 0.029 0.000 2.331 13 I HA 0.440 4.612 4.170 0.003 0.000 0.292 13 I C -0.392 175.741 176.117 0.026 0.000 0.998 13 I CA -0.487 60.830 61.300 0.029 0.000 1.267 13 I CB 1.699 39.721 38.000 0.037 0.000 1.386 13 I HN 0.073 nan 8.210 nan 0.000 0.476 14 D N 6.506 126.920 120.400 0.023 0.000 2.319 14 D HA 0.342 4.983 4.640 0.003 0.000 0.237 14 D C -1.717 174.595 176.300 0.021 0.000 1.353 14 D CA -0.085 53.927 54.000 0.021 0.000 0.992 14 D CB 1.586 42.396 40.800 0.018 0.000 1.368 14 D HN 0.235 nan 8.370 nan 0.000 0.564 15 V N 2.435 122.363 119.914 0.023 0.000 2.925 15 V HA 0.767 4.888 4.120 0.003 0.000 0.311 15 V C -0.990 175.119 176.094 0.026 0.000 1.104 15 V CA -0.159 62.155 62.300 0.023 0.000 0.954 15 V CB 2.336 34.173 31.823 0.023 0.000 1.022 15 V HN 0.485 nan 8.190 nan 0.000 0.427 16 T N 7.255 121.824 114.554 0.025 0.000 2.841 16 T HA 0.690 5.042 4.350 0.003 0.000 0.283 16 T C -0.365 174.353 174.700 0.030 0.000 1.000 16 T CA -0.138 61.979 62.100 0.029 0.000 0.977 16 T CB 1.146 70.030 68.868 0.027 0.000 0.979 16 T HN 0.842 nan 8.240 nan 0.000 0.446 17 I N -0.421 120.171 120.570 0.037 0.000 3.206 17 I HA 0.706 4.878 4.170 0.003 0.000 0.313 17 I C -0.949 175.195 176.117 0.046 0.000 1.103 17 I CA -1.285 60.037 61.300 0.037 0.000 0.985 17 I CB 1.839 39.861 38.000 0.038 0.000 1.240 17 I HN 0.237 nan 8.210 nan 0.000 0.464 18 Q N 1.401 121.226 119.800 0.042 0.000 2.309 18 Q HA 0.500 4.842 4.340 0.003 0.000 0.264 18 Q C -1.484 174.553 176.000 0.061 0.000 1.008 18 Q CA -0.461 55.371 55.803 0.048 0.000 0.853 18 Q CB 2.534 31.284 28.738 0.020 0.000 1.314 18 Q HN 0.835 nan 8.270 nan 0.000 0.448 19 C N 1.311 120.669 119.300 0.096 0.000 2.551 19 C HA 0.762 5.224 4.460 0.003 0.000 0.332 19 C C -0.040 175.042 174.990 0.154 0.000 1.139 19 C CA -0.319 58.772 59.018 0.121 0.000 1.328 19 C CB 0.567 28.396 27.740 0.148 0.000 1.903 19 C HN 0.948 nan 8.230 nan 0.000 0.459 20 A N 3.546 126.426 122.820 0.099 0.000 2.346 20 A HA 0.520 4.842 4.320 0.003 0.000 0.252 20 A C 1.421 179.117 177.584 0.187 0.000 1.089 20 A CA 0.529 52.612 52.037 0.076 0.000 0.797 20 A CB 0.022 19.033 19.000 0.018 0.000 1.047 20 A HN 1.724 nan 8.150 nan 0.000 0.494 21 G N -0.459 108.449 108.800 0.181 0.000 2.559 21 G HA2 -0.053 3.908 3.960 0.003 0.000 0.216 21 G HA3 -0.053 3.908 3.960 0.003 0.000 0.216 21 G C 0.397 175.283 174.900 -0.023 0.000 1.126 21 G CA 1.161 46.385 45.100 0.206 0.000 0.778 21 G HN 0.851 nan 8.290 nan 0.000 0.543 22 D N -1.034 119.332 120.400 -0.057 0.000 2.501 22 D HA 0.122 4.764 4.640 0.003 0.000 0.226 22 D C 0.407 176.727 176.300 0.034 0.000 1.198 22 D CA -0.369 53.505 54.000 -0.210 0.000 0.830 22 D CB -0.055 40.636 40.800 -0.183 0.000 1.014 22 D HN 0.341 nan 8.370 nan 0.000 0.496 23 Q N 0.171 120.084 119.800 0.188 0.000 2.353 23 Q HA 0.331 4.672 4.340 0.003 0.000 0.268 23 Q C -1.290 174.810 176.000 0.166 0.000 1.045 23 Q CA -0.843 55.026 55.803 0.110 0.000 0.811 23 Q CB 1.432 30.214 28.738 0.074 0.000 1.305 23 Q HN -0.040 nan 8.270 nan 0.000 0.447 24 Y N 2.757 123.079 120.300 0.035 0.000 2.397 24 Y HA 0.069 4.620 4.550 0.002 0.000 0.335 24 Y C 1.304 177.182 175.900 -0.037 0.000 1.213 24 Y CA -0.115 57.907 58.100 -0.129 0.000 1.391 24 Y CB 0.391 38.723 38.460 -0.213 0.000 1.293 24 Y HN 0.687 nan 8.280 nan 0.000 0.557 25 I N 1.233 121.889 120.570 0.142 0.000 2.208 25 I HA -0.312 3.859 4.170 0.003 0.000 0.245 25 I C 2.206 178.360 176.117 0.063 0.000 1.097 25 I CA 1.198 62.552 61.300 0.090 0.000 1.363 25 I CB -0.218 37.819 38.000 0.063 0.000 1.051 25 I HN 0.629 nan 8.210 nan 0.000 0.413 26 L N 0.773 122.018 121.223 0.035 0.000 2.012 26 L HA -0.268 4.073 4.340 0.003 0.000 0.210 26 L C 2.015 178.888 176.870 0.005 0.000 1.073 26 L CA 2.058 56.899 54.840 0.002 0.000 0.748 26 L CB -0.795 41.232 42.059 -0.053 0.000 0.891 26 L HN 0.207 nan 8.230 nan 0.000 0.431 27 D N -0.145 120.276 120.400 0.035 0.000 2.117 27 D HA -0.154 4.487 4.640 0.003 0.000 0.197 27 D C 2.179 178.496 176.300 0.028 0.000 0.987 27 D CA 1.537 55.553 54.000 0.026 0.000 0.829 27 D CB -0.170 40.670 40.800 0.067 0.000 0.961 27 D HN 0.523 nan 8.370 nan 0.000 0.460 28 A N 1.196 124.045 122.820 0.049 0.000 1.933 28 A HA -0.081 4.241 4.320 0.003 0.000 0.218 28 A C 2.327 179.932 177.584 0.035 0.000 1.175 28 A CA 2.230 54.294 52.037 0.045 0.000 0.628 28 A CB -0.597 18.441 19.000 0.063 0.000 0.814 28 A HN 0.248 nan 8.150 nan 0.000 0.444 29 A N -0.246 122.595 122.820 0.034 0.000 1.873 29 A HA -0.149 4.173 4.320 0.003 0.000 0.215 29 A C 1.909 179.505 177.584 0.021 0.000 1.186 29 A CA 1.569 53.624 52.037 0.030 0.000 0.616 29 A CB -0.549 18.471 19.000 0.033 0.000 0.823 29 A HN 0.617 nan 8.150 nan 0.000 0.442 30 E N -0.592 119.615 120.200 0.011 0.000 2.118 30 E HA -0.241 4.110 4.350 0.003 0.000 0.195 30 E C 1.980 178.584 176.600 0.006 0.000 0.992 30 E CA 1.265 57.667 56.400 0.003 0.000 0.804 30 E CB -0.153 29.531 29.700 -0.027 0.000 0.741 30 E HN 0.821 nan 8.360 nan 0.000 0.458 31 E N 0.456 120.660 120.200 0.007 0.000 2.265 31 E HA -0.209 4.142 4.350 0.003 0.000 0.196 31 E C 1.559 178.166 176.600 0.011 0.000 0.996 31 E CA 0.793 57.198 56.400 0.008 0.000 0.832 31 E CB 0.251 29.957 29.700 0.010 0.000 0.756 31 E HN 0.130 nan 8.360 nan 0.000 0.491 32 Q N -1.110 118.699 119.800 0.014 0.000 2.319 32 Q HA 0.130 4.471 4.340 0.003 0.000 0.202 32 Q C 1.130 177.139 176.000 0.015 0.000 0.896 32 Q CA 0.813 56.624 55.803 0.015 0.000 0.942 32 Q CB 1.481 30.229 28.738 0.018 0.000 1.083 32 Q HN 0.432 nan 8.270 nan 0.000 0.510 33 G N 0.273 109.083 108.800 0.016 0.000 2.159 33 G HA2 -0.229 3.733 3.960 0.003 0.000 0.227 33 G HA3 -0.229 3.733 3.960 0.003 0.000 0.227 33 G C 0.140 175.053 174.900 0.021 0.000 0.986 33 G CA 0.120 45.230 45.100 0.017 0.000 0.651 33 G HN 0.184 nan 8.290 nan 0.000 0.523 34 V N 1.350 121.278 119.914 0.023 0.000 2.521 34 V HA 0.385 4.507 4.120 0.003 0.000 0.286 34 V C 0.492 176.606 176.094 0.034 0.000 1.034 34 V CA 0.217 62.533 62.300 0.027 0.000 1.045 34 V CB 1.628 33.468 31.823 0.028 0.000 0.974 34 V HN 0.341 nan 8.190 nan 0.000 0.480 35 D N 5.467 125.886 120.400 0.031 0.000 2.500 35 D HA 0.339 4.981 4.640 0.003 0.000 0.219 35 D C -0.337 175.981 176.300 0.030 0.000 1.137 35 D CA -0.054 53.969 54.000 0.038 0.000 0.946 35 D CB 0.131 40.941 40.800 0.017 0.000 1.022 35 D HN 0.413 nan 8.370 nan 0.000 0.518 36 L N 3.918 125.181 121.223 0.067 0.000 2.360 36 L HA 0.528 4.870 4.340 0.003 0.000 0.271 36 L C -1.772 175.146 176.870 0.080 0.000 1.057 36 L CA -1.902 52.970 54.840 0.054 0.000 0.803 36 L CB 1.644 43.746 42.059 0.072 0.000 1.207 36 L HN 0.251 nan 8.230 nan 0.000 0.445 37 P HA 0.252 nan 4.420 nan 0.000 0.278 37 P C -1.684 175.644 177.300 0.048 0.000 1.238 37 P CA 0.024 63.051 63.100 -0.122 0.000 0.794 37 P CB 0.848 32.389 31.700 -0.265 0.000 0.955 38 Y N -1.312 118.940 120.300 -0.079 0.000 2.689 38 Y HA 0.595 5.146 4.550 0.003 0.000 0.333 38 Y C 0.161 176.019 175.900 -0.071 0.000 1.208 38 Y CA -0.593 57.464 58.100 -0.071 0.000 1.055 38 Y CB 0.369 38.790 38.460 -0.065 0.000 1.304 38 Y HN 0.437 nan 8.280 nan 0.000 0.455 39 S N -0.603 115.149 115.700 0.086 0.000 4.736 39 S HA -0.008 4.464 4.470 0.003 0.000 0.170 39 S C 1.589 176.253 174.600 0.106 0.000 1.074 39 S CA 0.483 58.691 58.200 0.014 0.000 1.250 39 S CB -0.383 62.769 63.200 -0.080 0.000 1.772 39 S HN 1.473 nan 8.310 nan 0.000 0.633 40 C N 3.242 122.553 119.300 0.019 0.000 2.440 40 C HA 0.356 4.818 4.460 0.003 0.000 0.278 40 C C 1.632 176.623 174.990 0.002 0.000 1.295 40 C CA 0.878 59.894 59.018 -0.004 0.000 1.738 40 C CB -1.776 25.928 27.740 -0.060 0.000 1.987 40 C HN 0.743 nan 8.230 nan 0.000 0.492 41 R N -0.332 120.167 120.500 -0.003 0.000 3.863 41 R HA -0.213 4.129 4.340 0.003 0.000 0.313 41 R C 0.680 176.916 176.300 -0.105 0.000 1.202 41 R CA 0.702 56.760 56.100 -0.071 0.000 0.852 41 R CB -2.209 28.035 30.300 -0.093 0.000 1.292 41 R HN 0.846 nan 8.270 nan 0.000 0.519 42 A N -0.413 122.352 122.820 -0.091 0.000 2.603 42 A HA 0.541 4.863 4.320 0.003 0.000 0.277 42 A C 1.376 178.906 177.584 -0.090 0.000 1.158 42 A CA 0.723 52.709 52.037 -0.084 0.000 0.962 42 A CB 0.839 19.817 19.000 -0.038 0.000 1.189 42 A HN 0.817 nan 8.150 nan 0.000 0.552 43 G N -1.491 107.241 108.800 -0.113 0.000 2.143 43 G HA2 0.047 4.009 3.960 0.003 0.000 0.249 43 G HA3 0.047 4.009 3.960 0.003 0.000 0.249 43 G C 0.647 175.536 174.900 -0.018 0.000 0.981 43 G CA 0.353 45.404 45.100 -0.081 0.000 0.665 43 G HN 1.714 nan 8.290 nan 0.000 0.528 44 A N -0.845 121.941 122.820 -0.058 0.000 2.676 44 A HA 0.708 5.030 4.320 0.003 0.000 0.297 44 A C 0.874 178.259 177.584 -0.332 0.000 1.132 44 A CA 1.089 53.118 52.037 -0.014 0.000 0.972 44 A CB -0.426 18.593 19.000 0.031 0.000 1.197 44 A HN 2.127 nan 8.150 nan 0.000 0.524 45 C N -2.522 116.363 119.300 -0.691 0.000 3.293 45 C HA 0.743 5.205 4.460 0.003 0.000 0.362 45 C C 1.228 175.650 174.990 -0.947 0.000 1.539 45 C CA 0.355 58.634 59.018 -1.232 0.000 1.201 45 C CB 1.067 28.490 27.740 -0.527 0.000 1.770 45 C HN 0.630 nan 8.230 nan 0.000 0.440 46 S N -0.687 114.666 115.700 -0.579 0.000 2.524 46 S HA 0.082 4.554 4.470 0.003 0.000 0.215 46 S C 1.023 175.617 174.600 -0.011 0.000 0.986 46 S CA 0.949 59.087 58.200 -0.103 0.000 0.911 46 S CB -0.531 62.800 63.200 0.217 0.000 0.805 46 S HN 0.920 nan 8.310 nan 0.000 0.501 47 T N 2.527 117.043 114.554 -0.062 0.000 2.788 47 T HA -0.127 4.224 4.350 0.003 0.000 0.268 47 T C 1.958 176.679 174.700 0.036 0.000 1.044 47 T CA 1.633 63.725 62.100 -0.014 0.000 1.139 47 T CB -0.848 67.983 68.868 -0.061 0.000 0.867 47 T HN 0.872 nan 8.240 nan 0.000 0.454 48 C N 1.818 121.136 119.300 0.030 0.000 2.613 48 C HA 0.772 5.233 4.460 0.003 0.000 0.273 48 C C 1.322 176.361 174.990 0.081 0.000 1.304 48 C CA -1.722 57.332 59.018 0.060 0.000 1.702 48 C CB -1.970 25.797 27.740 0.045 0.000 1.792 48 C HN 0.451 nan 8.230 nan 0.000 0.588 49 A N 0.945 123.828 122.820 0.106 0.000 2.483 49 A HA 0.572 4.894 4.320 0.003 0.000 0.238 49 A C 0.684 178.375 177.584 0.179 0.000 1.070 49 A CA 0.872 52.998 52.037 0.149 0.000 0.770 49 A CB -0.255 18.846 19.000 0.168 0.000 1.008 49 A HN 1.086 nan 8.150 nan 0.000 0.497 50 G N 0.038 108.949 108.800 0.185 0.000 2.798 50 G HA2 0.594 4.555 3.960 0.003 0.000 0.286 50 G HA3 0.594 4.555 3.960 0.003 0.000 0.286 50 G C -1.089 173.894 174.900 0.139 0.000 1.389 50 G CA -0.644 44.546 45.100 0.151 0.000 0.894 50 G HN 0.780 nan 8.290 nan 0.000 0.488 51 K N 0.407 120.817 120.400 0.017 0.000 2.471 51 K HA 0.463 4.785 4.320 0.003 0.000 0.252 51 K C -0.695 175.831 176.600 -0.123 0.000 0.938 51 K CA -0.667 55.517 56.287 -0.171 0.000 0.796 51 K CB 1.687 33.979 32.500 -0.347 0.000 1.161 51 K HN 0.356 nan 8.250 nan 0.000 0.425 52 L N 4.644 125.791 121.223 -0.127 0.000 2.462 52 L HA 0.039 4.380 4.340 0.003 0.000 0.272 52 L C 1.110 177.923 176.870 -0.095 0.000 1.166 52 L CA -0.271 54.519 54.840 -0.084 0.000 0.880 52 L CB 1.016 43.034 42.059 -0.068 0.000 1.142 52 L HN 0.578 nan 8.230 nan 0.000 0.473 53 V N 2.561 122.437 119.914 -0.063 0.000 2.575 53 V HA 0.083 4.205 4.120 0.003 0.000 0.242 53 V C 0.698 176.767 176.094 -0.042 0.000 1.045 53 V CA 1.084 63.351 62.300 -0.055 0.000 1.065 53 V CB -0.143 31.658 31.823 -0.036 0.000 0.717 53 V HN 0.690 nan 8.190 nan 0.000 0.467 54 K N -1.214 119.167 120.400 -0.031 0.000 2.508 54 K HA 0.598 4.920 4.320 0.003 0.000 0.260 54 K C -0.174 176.410 176.600 -0.026 0.000 0.949 54 K CA 0.100 56.372 56.287 -0.025 0.000 0.834 54 K CB 2.522 35.013 32.500 -0.014 0.000 1.365 54 K HN 0.335 nan 8.250 nan 0.000 0.437 55 G N 0.545 109.327 108.800 -0.029 0.000 2.566 55 G HA2 -0.075 3.887 3.960 0.003 0.000 0.599 55 G HA3 -0.075 3.887 3.960 0.003 0.000 0.599 55 G C -1.094 173.776 174.900 -0.049 0.000 1.292 55 G CA -0.431 44.644 45.100 -0.042 0.000 0.922 55 G HN 0.844 nan 8.290 nan 0.000 0.514 56 S N -1.815 113.843 115.700 -0.071 0.000 2.588 56 S HA 0.959 5.431 4.470 0.003 0.000 0.275 56 S C -0.276 174.282 174.600 -0.070 0.000 1.130 56 S CA 0.199 58.363 58.200 -0.061 0.000 0.855 56 S CB 1.948 65.113 63.200 -0.058 0.000 1.116 56 S HN 2.432 nan 8.310 nan 0.000 0.472 57 V N -1.540 118.358 119.914 -0.028 0.000 3.130 57 V HA 0.835 4.956 4.120 0.003 0.000 0.310 57 V C -1.678 174.441 176.094 0.042 0.000 1.158 57 V CA -0.851 61.453 62.300 0.005 0.000 1.029 57 V CB 1.907 33.746 31.823 0.027 0.000 1.057 57 V HN 0.994 nan 8.190 nan 0.000 0.436 58 D N 2.135 122.598 120.400 0.105 0.000 2.441 58 D HA 0.385 5.026 4.640 0.003 0.000 0.231 58 D C 0.093 176.508 176.300 0.191 0.000 1.073 58 D CA -0.185 53.904 54.000 0.148 0.000 0.850 58 D CB 1.516 42.421 40.800 0.176 0.000 1.062 58 D HN 0.838 nan 8.370 nan 0.000 0.524 59 Q N 1.956 121.823 119.800 0.112 0.000 2.263 59 Q HA 0.180 4.521 4.340 0.003 0.000 0.337 59 Q C 0.462 176.506 176.000 0.074 0.000 0.906 59 Q CA -0.475 55.369 55.803 0.068 0.000 1.124 59 Q CB 0.357 29.111 28.738 0.026 0.000 1.255 59 Q HN 0.274 nan 8.270 nan 0.000 0.435 60 S N -0.125 115.645 115.700 0.117 0.000 2.442 60 S HA -0.171 4.301 4.470 0.003 0.000 0.236 60 S C 0.988 175.637 174.600 0.082 0.000 1.007 60 S CA 1.228 59.484 58.200 0.093 0.000 0.965 60 S CB -0.138 63.124 63.200 0.102 0.000 0.773 60 S HN 0.432 nan 8.310 nan 0.000 0.504 61 D N 1.667 122.119 120.400 0.087 0.000 2.348 61 D HA -0.005 4.637 4.640 0.003 0.000 0.216 61 D C 0.862 177.177 176.300 0.024 0.000 0.970 61 D CA 0.505 54.541 54.000 0.060 0.000 0.889 61 D CB -0.299 40.539 40.800 0.062 0.000 0.912 61 D HN 0.813 nan 8.370 nan 0.000 0.524 62 Q N 0.905 120.715 119.800 0.017 0.000 2.364 62 Q HA 0.157 4.499 4.340 0.003 0.000 0.267 62 Q C 0.469 176.500 176.000 0.051 0.000 0.999 62 Q CA 0.106 55.923 55.803 0.023 0.000 0.886 62 Q CB 0.907 29.661 28.738 0.026 0.000 1.243 62 Q HN -0.090 nan 8.270 nan 0.000 0.415 63 S N 1.265 117.013 115.700 0.080 0.000 2.819 63 S HA 0.252 4.723 4.470 0.003 0.000 0.249 63 S C 0.128 174.812 174.600 0.140 0.000 1.030 63 S CA -0.494 57.758 58.200 0.087 0.000 1.052 63 S CB -0.179 63.066 63.200 0.076 0.000 1.017 63 S HN 0.609 nan 8.310 nan 0.000 0.576 64 F N 1.706 121.642 119.950 -0.023 0.000 2.637 64 F HA 0.552 5.080 4.527 0.002 0.000 0.284 64 F C 0.200 175.970 175.800 -0.049 0.000 1.105 64 F CA -0.341 57.639 58.000 -0.033 0.000 1.356 64 F CB 0.385 39.368 39.000 -0.028 0.000 1.096 64 F HN 0.084 nan 8.300 nan 0.000 0.616 65 L N 1.691 122.943 121.223 0.049 0.000 2.312 65 L HA 0.275 4.616 4.340 0.003 0.000 0.281 65 L C -0.389 176.449 176.870 -0.054 0.000 1.070 65 L CA -0.991 53.837 54.840 -0.020 0.000 0.805 65 L CB 0.843 42.935 42.059 0.055 0.000 1.174 65 L HN 0.126 nan 8.230 nan 0.000 0.434 66 D N 0.348 120.692 120.400 -0.093 0.000 2.451 66 D HA 0.007 4.649 4.640 0.003 0.000 0.259 66 D C 0.806 177.091 176.300 -0.025 0.000 1.201 66 D CA -0.609 53.348 54.000 -0.071 0.000 1.028 66 D CB 0.588 41.326 40.800 -0.103 0.000 1.095 66 D HN 0.626 nan 8.370 nan 0.000 0.539 67 E N -0.499 119.690 120.200 -0.019 0.000 2.110 67 E HA -0.296 4.056 4.350 0.003 0.000 0.193 67 E C 1.088 177.695 176.600 0.013 0.000 0.988 67 E CA 1.401 57.801 56.400 0.001 0.000 0.804 67 E CB -0.093 29.604 29.700 -0.004 0.000 0.745 67 E HN 0.567 nan 8.360 nan 0.000 0.458 68 D N 0.168 120.570 120.400 0.004 0.000 2.097 68 D HA -0.211 4.431 4.640 0.003 0.000 0.195 68 D C 2.068 178.410 176.300 0.069 0.000 0.989 68 D CA 1.706 55.719 54.000 0.022 0.000 0.827 68 D CB -0.077 40.724 40.800 0.002 0.000 0.966 68 D HN 0.271 nan 8.370 nan 0.000 0.456 69 Q N -0.285 119.551 119.800 0.061 0.000 2.096 69 Q HA -0.114 4.227 4.340 0.003 0.000 0.204 69 Q C 2.532 178.683 176.000 0.251 0.000 0.982 69 Q CA 1.376 57.281 55.803 0.170 0.000 0.850 69 Q CB -0.135 28.603 28.738 0.000 0.000 0.901 69 Q HN 0.443 nan 8.270 nan 0.000 0.422 70 I N 0.691 121.336 120.570 0.126 0.000 2.226 70 I HA -0.290 3.881 4.170 0.003 0.000 0.245 70 I C 2.601 178.761 176.117 0.072 0.000 1.100 70 I CA 1.331 62.692 61.300 0.101 0.000 1.374 70 I CB -0.422 37.613 38.000 0.058 0.000 1.057 70 I HN 0.242 nan 8.210 nan 0.000 0.413 71 S N 0.785 116.521 115.700 0.059 0.000 2.419 71 S HA -0.187 4.285 4.470 0.003 0.000 0.233 71 S C 1.798 176.410 174.600 0.020 0.000 1.016 71 S CA 1.024 59.243 58.200 0.032 0.000 0.974 71 S CB -0.368 62.847 63.200 0.025 0.000 0.786 71 S HN 0.421 nan 8.310 nan 0.000 0.492 72 K N 0.484 120.912 120.400 0.047 0.000 2.444 72 K HA 0.291 4.612 4.320 0.003 0.000 0.193 72 K C 1.200 177.683 176.600 -0.195 0.000 1.024 72 K CA 0.381 56.654 56.287 -0.023 0.000 1.077 72 K CB -0.059 32.492 32.500 0.085 0.000 0.833 72 K HN 0.570 nan 8.250 nan 0.000 0.517 73 G N 0.911 109.639 108.800 -0.120 0.000 2.175 73 G HA2 -0.246 3.715 3.960 0.003 0.000 0.244 73 G HA3 -0.246 3.715 3.960 0.003 0.000 0.244 73 G C -0.083 174.685 174.900 -0.220 0.000 0.982 73 G CA -0.547 44.448 45.100 -0.176 0.000 0.641 73 G HN 0.153 nan 8.290 nan 0.000 0.527 74 F N 1.307 121.262 119.950 0.008 0.000 2.471 74 F HA 0.622 5.150 4.527 0.002 0.000 0.353 74 F C 1.242 177.052 175.800 0.017 0.000 1.113 74 F CA 0.158 58.167 58.000 0.016 0.000 1.262 74 F CB 0.673 39.684 39.000 0.018 0.000 1.146 74 F HN 0.326 nan 8.300 nan 0.000 0.578 75 I N 0.676 121.373 120.570 0.211 0.000 2.865 75 I HA 0.525 4.697 4.170 0.003 0.000 0.302 75 I C -1.608 174.573 176.117 0.106 0.000 1.140 75 I CA -1.121 60.249 61.300 0.117 0.000 1.021 75 I CB 2.325 40.359 38.000 0.057 0.000 1.233 75 I HN 0.283 nan 8.210 nan 0.000 0.427 76 L N 3.781 125.036 121.223 0.053 0.000 2.259 76 L HA 0.289 4.631 4.340 0.003 0.000 0.288 76 L C 1.456 178.299 176.870 -0.045 0.000 1.051 76 L CA -0.463 54.383 54.840 0.009 0.000 0.824 76 L CB 1.454 43.503 42.059 -0.015 0.000 1.206 76 L HN 0.907 nan 8.230 nan 0.000 0.429 77 T N -2.973 111.568 114.554 -0.023 0.000 2.962 77 T HA -0.169 4.183 4.350 0.003 0.000 0.270 77 T C 1.700 176.330 174.700 -0.117 0.000 1.088 77 T CA 0.978 63.055 62.100 -0.038 0.000 1.127 77 T CB -0.423 68.452 68.868 0.010 0.000 0.883 77 T HN 0.834 nan 8.240 nan 0.000 0.493 78 C N 1.428 120.621 119.300 -0.178 0.000 2.500 78 C HA 0.405 4.867 4.460 0.003 0.000 0.273 78 C C 1.881 176.421 174.990 -0.749 0.000 1.428 78 C CA -0.036 58.795 59.018 -0.312 0.000 1.766 78 C CB -1.535 26.075 27.740 -0.217 0.000 1.817 78 C HN 0.565 nan 8.230 nan 0.000 0.543 79 V N -2.310 117.188 119.914 -0.694 0.000 3.199 79 V HA 0.663 4.785 4.120 0.003 0.000 0.331 79 V C 0.531 176.312 176.094 -0.521 0.000 1.446 79 V CA 0.308 61.981 62.300 -1.045 0.000 1.120 79 V CB -1.013 30.491 31.823 -0.532 0.000 1.051 79 V HN 0.533 nan 8.190 nan 0.000 0.495 80 A N 0.430 123.081 122.820 -0.281 0.000 2.249 80 A HA 0.811 5.133 4.320 0.003 0.000 0.314 80 A C -0.942 176.650 177.584 0.012 0.000 1.290 80 A CA -0.380 51.612 52.037 -0.075 0.000 0.893 80 A CB 0.214 19.198 19.000 -0.027 0.000 1.165 80 A HN 0.421 nan 8.150 nan 0.000 0.530 81 Y N 3.772 124.193 120.300 0.201 0.000 2.316 81 Y HA 0.374 4.925 4.550 0.002 0.000 0.331 81 Y C -1.788 174.137 175.900 0.042 0.000 1.083 81 Y CA -2.343 55.835 58.100 0.130 0.000 1.206 81 Y CB 0.729 39.243 38.460 0.089 0.000 1.195 81 Y HN 0.506 nan 8.280 nan 0.000 0.497 82 P HA 0.042 nan 4.420 nan 0.000 0.271 82 P C 0.284 177.441 177.300 -0.238 0.000 1.218 82 P CA -0.118 62.953 63.100 -0.048 0.000 0.780 82 P CB 1.129 32.807 31.700 -0.036 0.000 0.901 83 T N -2.338 111.997 114.554 -0.366 0.000 3.091 83 T HA 0.330 4.681 4.350 0.003 0.000 0.277 83 T C 0.414 174.734 174.700 -0.633 0.000 0.996 83 T CA -0.161 61.682 62.100 -0.427 0.000 0.897 83 T CB -0.452 68.328 68.868 -0.146 0.000 1.109 83 T HN 0.625 nan 8.240 nan 0.000 0.534 84 S N -0.343 114.854 115.700 -0.839 0.000 2.655 84 S HA 0.479 4.951 4.470 0.003 0.000 0.266 84 S C -2.025 172.375 174.600 -0.333 0.000 1.149 84 S CA -1.022 56.864 58.200 -0.525 0.000 0.818 84 S CB 0.679 63.778 63.200 -0.169 0.000 1.130 84 S HN 0.024 nan 8.310 nan 0.000 0.476 85 D N 0.434 120.862 120.400 0.046 0.000 2.449 85 D HA 0.434 5.075 4.640 0.003 0.000 0.236 85 D C -0.314 175.992 176.300 0.010 0.000 1.149 85 D CA 0.367 54.422 54.000 0.092 0.000 0.878 85 D CB 0.295 41.160 40.800 0.109 0.000 1.198 85 D HN 0.692 nan 8.370 nan 0.000 0.446 86 C N 1.027 120.340 119.300 0.021 0.000 2.889 86 C HA 0.595 5.056 4.460 0.003 0.000 0.307 86 C C -0.363 174.635 174.990 0.013 0.000 1.251 86 C CA -0.732 58.287 59.018 0.002 0.000 1.593 86 C CB 2.034 29.770 27.740 -0.006 0.000 2.104 86 C HN 0.313 nan 8.230 nan 0.000 0.476 87 V N 2.878 122.793 119.914 0.002 0.000 2.444 87 V HA 0.568 4.690 4.120 0.003 0.000 0.294 87 V C -0.568 175.524 176.094 -0.003 0.000 1.022 87 V CA -0.156 62.146 62.300 0.004 0.000 0.850 87 V CB 1.345 33.169 31.823 0.001 0.000 0.992 87 V HN 0.700 nan 8.190 nan 0.000 0.426 88 I N 4.054 124.627 120.570 0.006 0.000 2.466 88 I HA 0.388 4.560 4.170 0.003 0.000 0.289 88 I C -0.140 175.986 176.117 0.014 0.000 1.026 88 I CA -0.514 60.789 61.300 0.005 0.000 1.078 88 I CB 2.231 40.242 38.000 0.018 0.000 1.249 88 I HN 0.570 nan 8.210 nan 0.000 0.429 89 Q N 4.523 124.327 119.800 0.006 0.000 2.293 89 Q HA 0.231 4.573 4.340 0.003 0.000 0.263 89 Q C 0.214 176.248 176.000 0.057 0.000 1.002 89 Q CA -0.265 55.553 55.803 0.024 0.000 0.910 89 Q CB 1.078 29.821 28.738 0.008 0.000 1.185 89 Q HN 0.695 nan 8.270 nan 0.000 0.401 90 T N -0.946 113.655 114.554 0.078 0.000 2.874 90 T HA 0.111 4.463 4.350 0.003 0.000 0.281 90 T C 0.224 175.041 174.700 0.195 0.000 0.994 90 T CA -0.512 61.658 62.100 0.116 0.000 1.015 90 T CB 0.667 69.596 68.868 0.101 0.000 1.028 90 T HN 0.940 nan 8.240 nan 0.000 0.523 91 H N 0.374 119.479 119.070 0.060 0.000 2.677 91 H HA -0.142 4.415 4.556 0.002 0.000 0.321 91 H C 0.004 175.380 175.328 0.080 0.000 1.171 91 H CA 0.032 56.114 56.048 0.057 0.000 1.139 91 H CB -0.688 29.095 29.762 0.036 0.000 1.515 91 H HN 0.534 nan 8.280 nan 0.000 0.423 92 Q N 0.807 120.719 119.800 0.186 0.000 2.220 92 Q HA 0.007 4.349 4.340 0.003 0.000 0.205 92 Q C 1.747 177.852 176.000 0.174 0.000 0.865 92 Q CA 0.677 56.586 55.803 0.177 0.000 0.960 92 Q CB 0.372 29.284 28.738 0.290 0.000 1.097 92 Q HN 0.769 nan 8.270 nan 0.000 0.493 93 E N 1.693 121.984 120.200 0.152 0.000 2.108 93 E HA -0.303 4.049 4.350 0.003 0.000 0.203 93 E C 1.320 178.019 176.600 0.165 0.000 1.022 93 E CA 2.132 58.627 56.400 0.157 0.000 0.823 93 E CB 0.313 30.109 29.700 0.160 0.000 0.744 93 E HN 0.421 nan 8.360 nan 0.000 0.456 94 E N 0.361 120.601 120.200 0.067 0.000 2.204 94 E HA -0.111 4.241 4.350 0.003 0.000 0.195 94 E C 1.752 178.423 176.600 0.118 0.000 0.990 94 E CA 1.296 57.739 56.400 0.071 0.000 0.821 94 E CB -0.393 29.288 29.700 -0.031 0.000 0.750 94 E HN 0.328 nan 8.360 nan 0.000 0.477 95 A N 0.743 123.617 122.820 0.089 0.000 2.168 95 A HA 0.105 4.426 4.320 0.003 0.000 0.215 95 A C 2.024 179.554 177.584 -0.090 0.000 1.152 95 A CA 0.639 52.728 52.037 0.087 0.000 0.716 95 A CB -0.497 18.669 19.000 0.276 0.000 0.794 95 A HN 0.319 nan 8.150 nan 0.000 0.465 96 L N -1.936 119.160 121.223 -0.212 0.000 2.341 96 L HA 0.065 4.407 4.340 0.003 0.000 0.214 96 L C 0.688 177.328 176.870 -0.382 0.000 1.115 96 L CA 0.199 54.776 54.840 -0.438 0.000 0.820 96 L CB -0.310 41.435 42.059 -0.524 0.000 0.944 96 L HN 0.382 nan 8.230 nan 0.000 0.452 97 Y N 0.000 120.244 120.300 -0.094 0.000 2.660 97 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 97 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 97 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 97 Y HN 0.000 nan 8.280 nan 0.000 0.758