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 1d4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAVAVYHGK ISRETGEKLL LATGLDGSYL LRDSESVPGV YCLCVLYHGY DATA SEQUENCE IYTYRVSQTE TGSWSAETAP GVHKRYFRKI KNLISAFQKP DQGIVIPLQY DATA SEQUENCE PVEK 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 0.000 176.211 176.300 -0.148 0.000 1.140 1 M CA 0.000 55.035 55.300 -0.441 0.000 0.988 1 M CB 0.000 32.157 32.600 -0.738 0.000 1.302 2 D N 1.412 121.782 120.400 -0.050 0.000 2.312 2 D HA 0.061 4.692 4.640 -0.016 0.000 0.211 2 D C 1.466 177.761 176.300 -0.007 0.000 0.964 2 D CA 0.896 54.902 54.000 0.011 0.000 0.877 2 D CB 0.446 41.259 40.800 0.021 0.000 0.924 2 D HN 0.700 nan 8.370 nan 0.000 0.515 3 A N 0.161 122.954 122.820 -0.045 0.000 2.465 3 A HA 0.278 4.588 4.320 -0.016 0.000 0.255 3 A C 0.385 177.938 177.584 -0.052 0.000 1.274 3 A CA -0.185 51.827 52.037 -0.041 0.000 0.920 3 A CB 0.593 19.566 19.000 -0.046 0.000 1.033 3 A HN -0.008 nan 8.150 nan 0.000 0.516 4 V N 0.819 120.701 119.914 -0.052 0.000 2.284 4 V HA 0.381 4.491 4.120 -0.016 0.000 0.274 4 V C 1.286 177.388 176.094 0.014 0.000 1.023 4 V CA 0.120 62.394 62.300 -0.044 0.000 0.808 4 V CB 0.468 32.221 31.823 -0.117 0.000 1.035 4 V HN 0.449 nan 8.190 nan 0.000 0.445 5 A N 4.185 127.001 122.820 -0.008 0.000 2.070 5 A HA -0.064 4.246 4.320 -0.016 0.000 0.220 5 A C 1.822 179.378 177.584 -0.047 0.000 1.159 5 A CA 1.840 53.860 52.037 -0.028 0.000 0.656 5 A CB -0.151 18.828 19.000 -0.034 0.000 0.800 5 A HN 1.230 nan 8.150 nan 0.000 0.453 6 V N -3.942 115.971 119.914 -0.001 0.000 3.630 6 V HA 0.169 4.280 4.120 -0.016 0.000 0.273 6 V C 0.612 176.812 176.094 0.177 0.000 1.248 6 V CA -0.064 62.258 62.300 0.038 0.000 1.170 6 V CB -1.604 30.204 31.823 -0.026 0.000 0.899 6 V HN 0.410 nan 8.190 nan 0.000 0.457 7 Y N 1.655 121.945 120.300 -0.017 0.000 2.350 7 Y HA 0.511 5.050 4.550 -0.018 0.000 0.340 7 Y C 0.925 176.813 175.900 -0.020 0.000 1.006 7 Y CA -0.865 57.263 58.100 0.046 0.000 1.166 7 Y CB 0.857 39.314 38.460 -0.005 0.000 1.168 7 Y HN 0.337 nan 8.280 nan 0.000 0.502 8 H N 3.956 122.737 119.070 -0.482 0.000 2.586 8 H HA 0.344 4.891 4.556 -0.016 0.000 0.273 8 H C 1.236 176.215 175.328 -0.582 0.000 0.997 8 H CA 0.189 55.988 56.048 -0.416 0.000 1.177 8 H CB 0.194 29.839 29.762 -0.196 0.000 1.471 8 H HN 0.984 nan 8.280 nan 0.000 0.538 9 G N 1.102 109.212 108.800 -1.150 0.000 2.512 9 G HA2 -0.357 3.594 3.960 -0.016 0.000 0.254 9 G HA3 -0.357 3.594 3.960 -0.016 0.000 0.254 9 G C 0.350 175.140 174.900 -0.184 0.000 1.199 9 G CA -0.043 44.677 45.100 -0.633 0.000 0.941 9 G HN 0.354 nan 8.290 nan 0.000 0.569 10 K N 1.210 121.579 120.400 -0.052 0.000 3.041 10 K HA 0.357 4.667 4.320 -0.016 0.000 0.243 10 K C 1.262 177.854 176.600 -0.013 0.000 1.167 10 K CA -0.018 56.269 56.287 -0.002 0.000 1.235 10 K CB -0.964 31.547 32.500 0.018 0.000 1.205 10 K HN 0.561 nan 8.250 nan 0.000 0.448 11 I N -1.001 119.554 120.570 -0.024 0.000 2.779 11 I HA 0.100 4.261 4.170 -0.016 0.000 0.285 11 I C 0.485 176.591 176.117 -0.017 0.000 1.134 11 I CA -0.658 60.630 61.300 -0.020 0.000 1.398 11 I CB 1.028 39.012 38.000 -0.026 0.000 1.404 11 I HN 0.038 nan 8.210 nan 0.000 0.587 12 S N 4.677 120.365 115.700 -0.019 0.000 2.593 12 S HA 0.182 4.642 4.470 -0.016 0.000 0.269 12 S C 1.157 175.742 174.600 -0.024 0.000 1.334 12 S CA -0.344 57.845 58.200 -0.018 0.000 1.015 12 S CB 1.310 64.499 63.200 -0.018 0.000 0.912 12 S HN 0.932 nan 8.310 nan 0.000 0.541 13 R N 1.058 121.546 120.500 -0.019 0.000 2.113 13 R HA -0.212 4.119 4.340 -0.016 0.000 0.244 13 R C 1.770 178.050 176.300 -0.034 0.000 1.142 13 R CA 2.398 58.485 56.100 -0.023 0.000 0.953 13 R CB -0.587 29.701 30.300 -0.019 0.000 0.860 13 R HN 0.875 nan 8.270 nan 0.000 0.438 14 E N -0.727 119.453 120.200 -0.034 0.000 2.150 14 E HA -0.090 4.250 4.350 -0.016 0.000 0.193 14 E C 1.923 178.495 176.600 -0.047 0.000 0.985 14 E CA 1.751 58.127 56.400 -0.041 0.000 0.814 14 E CB -0.110 29.569 29.700 -0.035 0.000 0.752 14 E HN 0.362 nan 8.360 nan 0.000 0.466 15 T N 0.094 114.621 114.554 -0.045 0.000 2.708 15 T HA -0.145 4.195 4.350 -0.016 0.000 0.266 15 T C 1.994 176.645 174.700 -0.082 0.000 1.037 15 T CA 1.365 63.433 62.100 -0.054 0.000 1.146 15 T CB -0.735 68.106 68.868 -0.045 0.000 0.865 15 T HN 0.420 nan 8.240 nan 0.000 0.435 16 G N 1.251 109.997 108.800 -0.090 0.000 2.440 16 G HA2 -0.210 3.740 3.960 -0.016 0.000 0.218 16 G HA3 -0.210 3.740 3.960 -0.016 0.000 0.218 16 G C 1.440 176.286 174.900 -0.090 0.000 1.154 16 G CA 0.810 45.837 45.100 -0.122 0.000 0.767 16 G HN 0.530 nan 8.290 nan 0.000 0.552 17 E N 0.284 120.445 120.200 -0.064 0.000 2.058 17 E HA -0.132 4.209 4.350 -0.016 0.000 0.194 17 E C 2.572 179.136 176.600 -0.061 0.000 0.997 17 E CA 0.998 57.364 56.400 -0.058 0.000 0.801 17 E CB -0.025 29.636 29.700 -0.065 0.000 0.746 17 E HN 0.191 nan 8.360 nan 0.000 0.450 18 K N 0.581 120.943 120.400 -0.063 0.000 2.097 18 K HA -0.083 4.228 4.320 -0.016 0.000 0.205 18 K C 2.258 178.825 176.600 -0.055 0.000 1.050 18 K CA 0.716 56.969 56.287 -0.056 0.000 0.938 18 K CB -0.290 32.181 32.500 -0.049 0.000 0.718 18 K HN 0.199 nan 8.250 nan 0.000 0.442 19 L N 0.668 121.846 121.223 -0.074 0.000 2.046 19 L HA -0.172 4.159 4.340 -0.016 0.000 0.208 19 L C 2.441 179.275 176.870 -0.060 0.000 1.077 19 L CA 1.011 55.804 54.840 -0.079 0.000 0.747 19 L CB -0.453 41.511 42.059 -0.158 0.000 0.896 19 L HN 0.083 nan 8.230 nan 0.000 0.432 20 L N -0.790 120.400 121.223 -0.055 0.000 2.072 20 L HA -0.195 4.135 4.340 -0.016 0.000 0.205 20 L C 2.469 179.337 176.870 -0.002 0.000 1.079 20 L CA 1.014 55.846 54.840 -0.012 0.000 0.752 20 L CB -0.393 41.676 42.059 0.016 0.000 0.906 20 L HN 0.227 nan 8.230 nan 0.000 0.436 21 L N -0.249 120.963 121.223 -0.020 0.000 2.131 21 L HA -0.200 4.131 4.340 -0.016 0.000 0.210 21 L C 2.816 179.671 176.870 -0.024 0.000 1.092 21 L CA 1.022 55.848 54.840 -0.024 0.000 0.759 21 L CB -0.716 41.315 42.059 -0.046 0.000 0.903 21 L HN 0.247 nan 8.230 nan 0.000 0.435 22 A N 0.087 122.891 122.820 -0.027 0.000 1.972 22 A HA -0.211 4.100 4.320 -0.016 0.000 0.219 22 A C 2.447 180.017 177.584 -0.024 0.000 1.169 22 A CA 2.102 54.123 52.037 -0.026 0.000 0.635 22 A CB -0.872 18.113 19.000 -0.025 0.000 0.810 22 A HN 0.538 nan 8.150 nan 0.000 0.446 23 T N -3.776 110.767 114.554 -0.019 0.000 2.904 23 T HA 0.256 4.597 4.350 -0.016 0.000 0.267 23 T C 1.692 176.373 174.700 -0.033 0.000 1.059 23 T CA 1.317 63.402 62.100 -0.025 0.000 1.137 23 T CB -0.704 68.158 68.868 -0.010 0.000 0.879 23 T HN 1.697 nan 8.240 nan 0.000 0.467 24 G N 1.262 110.052 108.800 -0.017 0.000 2.166 24 G HA2 -0.222 3.729 3.960 -0.016 0.000 0.260 24 G HA3 -0.222 3.729 3.960 -0.016 0.000 0.260 24 G C -0.064 174.832 174.900 -0.007 0.000 0.986 24 G CA 0.480 45.571 45.100 -0.015 0.000 0.683 24 G HN 0.661 nan 8.290 nan 0.000 0.527 25 L N 1.055 122.282 121.223 0.007 0.000 2.319 25 L HA 0.368 4.698 4.340 -0.016 0.000 0.281 25 L C -0.442 176.524 176.870 0.162 0.000 1.005 25 L CA -1.195 53.654 54.840 0.015 0.000 0.828 25 L CB 1.310 43.273 42.059 -0.161 0.000 1.227 25 L HN -0.044 nan 8.230 nan 0.000 0.415 26 D N 2.599 123.119 120.400 0.199 0.000 2.455 26 D HA 0.216 4.847 4.640 -0.016 0.000 0.241 26 D C 1.142 177.670 176.300 0.380 0.000 1.138 26 D CA 1.353 55.529 54.000 0.293 0.000 0.877 26 D CB 1.416 42.395 40.800 0.298 0.000 1.187 26 D HN 0.860 nan 8.370 nan 0.000 0.451 27 G N 1.561 110.567 108.800 0.343 0.000 2.175 27 G HA2 -0.277 3.674 3.960 -0.016 0.000 0.244 27 G HA3 -0.277 3.674 3.960 -0.016 0.000 0.244 27 G C 0.429 175.562 174.900 0.388 0.000 0.982 27 G CA 0.429 45.700 45.100 0.287 0.000 0.641 27 G HN 0.762 nan 8.290 nan 0.000 0.527 28 S N 0.063 116.014 115.700 0.419 0.000 2.572 28 S HA 0.670 5.130 4.470 -0.016 0.000 0.279 28 S C -0.178 174.631 174.600 0.347 0.000 1.341 28 S CA 0.501 58.911 58.200 0.350 0.000 1.043 28 S CB 1.109 64.437 63.200 0.214 0.000 0.887 28 S HN 1.842 nan 8.310 nan 0.000 0.516 29 Y N 0.152 120.521 120.300 0.116 0.000 2.624 29 Y HA 0.749 5.300 4.550 0.003 0.000 0.334 29 Y C -1.476 174.472 175.900 0.081 0.000 1.155 29 Y CA -1.725 56.428 58.100 0.088 0.000 1.046 29 Y CB 0.667 39.167 38.460 0.066 0.000 1.316 29 Y HN 0.807 nan 8.280 nan 0.000 0.457 30 L N 0.341 121.648 121.223 0.140 0.000 2.502 30 L HA 0.836 5.166 4.340 -0.016 0.000 0.253 30 L C -2.074 174.918 176.870 0.205 0.000 1.070 30 L CA -1.422 53.473 54.840 0.092 0.000 0.871 30 L CB 1.910 43.941 42.059 -0.047 0.000 1.487 30 L HN 0.785 nan 8.230 nan 0.000 0.408 31 L N 0.993 122.361 121.223 0.242 0.000 2.346 31 L HA 0.865 5.196 4.340 -0.016 0.000 0.274 31 L C -0.402 176.664 176.870 0.327 0.000 1.007 31 L CA -0.500 54.515 54.840 0.292 0.000 0.818 31 L CB 1.891 44.128 42.059 0.297 0.000 1.284 31 L HN 0.916 nan 8.230 nan 0.000 0.424 32 R N -0.195 120.500 120.500 0.325 0.000 2.817 32 R HA 0.548 4.879 4.340 -0.016 0.000 0.268 32 R C -1.586 174.939 176.300 0.375 0.000 1.027 32 R CA -1.093 55.161 56.100 0.258 0.000 0.928 32 R CB 1.156 31.509 30.300 0.088 0.000 1.228 32 R HN 0.250 nan 8.270 nan 0.000 0.469 33 D N 1.057 121.620 120.400 0.273 0.000 2.399 33 D HA 0.012 4.643 4.640 -0.016 0.000 0.241 33 D C -0.077 176.248 176.300 0.041 0.000 1.133 33 D CA 0.215 54.276 54.000 0.102 0.000 0.890 33 D CB 1.336 42.161 40.800 0.041 0.000 1.201 33 D HN 0.470 nan 8.370 nan 0.000 0.432 34 S N 0.438 116.121 115.700 -0.028 0.000 2.560 34 S HA -0.048 4.412 4.470 -0.016 0.000 0.284 34 S C 0.944 175.536 174.600 -0.013 0.000 1.327 34 S CA -0.104 58.093 58.200 -0.006 0.000 1.055 34 S CB 0.422 63.610 63.200 -0.020 0.000 0.868 34 S HN 0.287 nan 8.310 nan 0.000 0.506 35 E N 2.016 122.214 120.200 -0.002 0.000 2.478 35 E HA 0.006 4.347 4.350 -0.016 0.000 0.194 35 E C 1.406 178.002 176.600 -0.007 0.000 1.045 35 E CA 0.628 57.024 56.400 -0.005 0.000 0.868 35 E CB 0.208 29.906 29.700 -0.003 0.000 0.885 35 E HN 0.773 nan 8.360 nan 0.000 0.505 36 S N -0.844 114.852 115.700 -0.007 0.000 2.564 36 S HA 0.155 4.616 4.470 -0.016 0.000 0.231 36 S C 0.570 175.166 174.600 -0.006 0.000 1.067 36 S CA -0.425 57.773 58.200 -0.005 0.000 0.908 36 S CB 0.882 64.081 63.200 -0.000 0.000 0.809 36 S HN -0.054 nan 8.310 nan 0.000 0.491 37 V N 3.552 123.459 119.914 -0.011 0.000 2.569 37 V HA 0.469 4.579 4.120 -0.016 0.000 0.301 37 V C -2.959 173.117 176.094 -0.030 0.000 1.044 37 V CA -2.004 60.289 62.300 -0.011 0.000 0.874 37 V CB 1.722 33.546 31.823 0.001 0.000 1.002 37 V HN 0.079 nan 8.190 nan 0.000 0.424 38 P HA 0.212 nan 4.420 nan 0.000 0.264 38 P C 1.027 178.296 177.300 -0.051 0.000 1.183 38 P CA 1.370 64.447 63.100 -0.038 0.000 0.763 38 P CB 0.608 32.298 31.700 -0.016 0.000 0.807 39 G N 1.021 109.761 108.800 -0.101 0.000 2.168 39 G HA2 -0.218 3.733 3.960 -0.016 0.000 0.263 39 G HA3 -0.218 3.733 3.960 -0.016 0.000 0.263 39 G C 0.155 174.984 174.900 -0.118 0.000 0.977 39 G CA 0.053 45.093 45.100 -0.101 0.000 0.659 39 G HN 0.524 nan 8.290 nan 0.000 0.533 40 V N -0.268 119.548 119.914 -0.164 0.000 2.713 40 V HA 0.781 4.891 4.120 -0.016 0.000 0.307 40 V C 0.100 176.058 176.094 -0.227 0.000 1.052 40 V CA -0.810 61.473 62.300 -0.028 0.000 0.967 40 V CB 1.473 33.319 31.823 0.039 0.000 1.019 40 V HN 0.233 nan 8.190 nan 0.000 0.459 41 Y N 0.306 120.720 120.300 0.190 0.000 2.598 41 Y HA 0.624 5.164 4.550 -0.017 0.000 0.340 41 Y C -0.075 175.914 175.900 0.148 0.000 1.038 41 Y CA -0.775 57.433 58.100 0.181 0.000 1.100 41 Y CB 1.854 40.421 38.460 0.179 0.000 1.281 41 Y HN 0.498 nan 8.280 nan 0.000 0.488 42 C N 2.616 122.094 119.300 0.298 0.000 2.322 42 C HA 0.480 4.931 4.460 -0.016 0.000 0.324 42 C C -0.651 174.465 174.990 0.208 0.000 1.249 42 C CA -0.872 58.267 59.018 0.202 0.000 1.453 42 C CB 0.228 28.047 27.740 0.131 0.000 2.145 42 C HN 0.607 nan 8.230 nan 0.000 0.466 43 L N 4.407 125.747 121.223 0.196 0.000 2.283 43 L HA 0.506 4.836 4.340 -0.016 0.000 0.287 43 L C -0.425 176.580 176.870 0.226 0.000 1.073 43 L CA 0.325 55.279 54.840 0.190 0.000 0.822 43 L CB -0.147 41.979 42.059 0.112 0.000 1.186 43 L HN 0.786 nan 8.230 nan 0.000 0.436 44 C N 5.088 124.514 119.300 0.210 0.000 2.298 44 C HA 0.707 5.157 4.460 -0.016 0.000 0.323 44 C C -0.155 174.978 174.990 0.238 0.000 1.284 44 C CA -0.954 58.176 59.018 0.186 0.000 1.577 44 C CB 0.669 28.475 27.740 0.109 0.000 2.249 44 C HN 0.601 nan 8.230 nan 0.000 0.497 45 V N 4.904 124.984 119.914 0.277 0.000 2.483 45 V HA 0.386 4.497 4.120 -0.016 0.000 0.297 45 V C -0.258 176.037 176.094 0.335 0.000 1.027 45 V CA -0.518 61.964 62.300 0.303 0.000 0.855 45 V CB 1.528 33.520 31.823 0.282 0.000 0.995 45 V HN 0.696 nan 8.190 nan 0.000 0.424 46 L N 5.415 126.818 121.223 0.300 0.000 2.331 46 L HA 0.526 4.856 4.340 -0.016 0.000 0.278 46 L C -1.006 176.108 176.870 0.407 0.000 1.106 46 L CA 0.238 55.264 54.840 0.310 0.000 0.824 46 L CB 0.407 42.594 42.059 0.214 0.000 1.142 46 L HN 0.707 nan 8.230 nan 0.000 0.443 47 Y N 4.410 124.899 120.300 0.314 0.000 2.323 47 Y HA 0.259 4.826 4.550 0.028 0.000 0.322 47 Y C -0.143 175.993 175.900 0.393 0.000 1.133 47 Y CA -0.679 57.563 58.100 0.237 0.000 1.093 47 Y CB 0.514 38.976 38.460 0.003 0.000 1.203 47 Y HN 0.834 nan 8.280 nan 0.000 0.427 48 H N 4.067 122.956 119.070 -0.301 0.000 2.692 48 H HA -0.226 4.329 4.556 -0.003 0.000 0.316 48 H C 1.281 176.670 175.328 0.102 0.000 1.176 48 H CA 0.901 56.828 56.048 -0.203 0.000 1.142 48 H CB -0.921 28.639 29.762 -0.337 0.000 1.475 48 H HN 1.251 nan 8.280 nan 0.000 0.423 49 G N -1.217 107.683 108.800 0.167 0.000 2.184 49 G HA2 -0.348 3.602 3.960 -0.016 0.000 0.264 49 G HA3 -0.348 3.602 3.960 -0.016 0.000 0.264 49 G C -0.249 174.571 174.900 -0.133 0.000 0.975 49 G CA 0.739 45.850 45.100 0.019 0.000 0.642 49 G HN 0.537 nan 8.290 nan 0.000 0.536 50 Y N -1.057 119.313 120.300 0.118 0.000 2.509 50 Y HA 0.719 5.258 4.550 -0.018 0.000 0.341 50 Y C 0.253 176.186 175.900 0.055 0.000 1.038 50 Y CA -1.367 56.740 58.100 0.013 0.000 1.089 50 Y CB 1.452 39.843 38.460 -0.115 0.000 1.241 50 Y HN 0.002 nan 8.280 nan 0.000 0.468 51 I N 2.887 123.488 120.570 0.051 0.000 2.347 51 I HA 0.192 4.353 4.170 -0.016 0.000 0.283 51 I C -1.189 174.910 176.117 -0.031 0.000 1.058 51 I CA -0.791 60.554 61.300 0.074 0.000 1.202 51 I CB -0.325 37.692 38.000 0.028 0.000 1.386 51 I HN 0.352 nan 8.210 nan 0.000 0.475 52 Y N 4.278 124.632 120.300 0.089 0.000 2.436 52 Y HA 0.357 4.914 4.550 0.011 0.000 0.336 52 Y C 0.821 176.634 175.900 -0.146 0.000 1.049 52 Y CA 0.059 58.132 58.100 -0.046 0.000 1.294 52 Y CB 0.586 39.061 38.460 0.025 0.000 1.179 52 Y HN 0.404 nan 8.280 nan 0.000 0.520 53 T N 4.533 118.940 114.554 -0.245 0.000 2.809 53 T HA 0.389 4.729 4.350 -0.016 0.000 0.284 53 T C -1.228 173.271 174.700 -0.335 0.000 0.992 53 T CA -0.747 61.260 62.100 -0.156 0.000 0.957 53 T CB 0.079 68.904 68.868 -0.072 0.000 0.942 53 T HN 0.253 nan 8.240 nan 0.000 0.439 54 Y N 2.095 122.408 120.300 0.021 0.000 2.334 54 Y HA 0.451 5.005 4.550 0.008 0.000 0.336 54 Y C 0.944 176.858 175.900 0.023 0.000 0.960 54 Y CA -1.176 56.917 58.100 -0.011 0.000 1.164 54 Y CB 0.980 39.380 38.460 -0.099 0.000 1.155 54 Y HN 0.332 nan 8.280 nan 0.000 0.478 55 R N 2.260 122.844 120.500 0.140 0.000 2.389 55 R HA 0.496 4.826 4.340 -0.016 0.000 0.295 55 R C -1.070 175.338 176.300 0.179 0.000 1.075 55 R CA -0.466 55.720 56.100 0.143 0.000 1.005 55 R CB 0.769 31.128 30.300 0.098 0.000 0.987 55 R HN 0.367 nan 8.270 nan 0.000 0.452 56 V N 2.399 122.459 119.914 0.242 0.000 2.487 56 V HA 0.345 4.456 4.120 -0.016 0.000 0.298 56 V C -0.456 175.903 176.094 0.443 0.000 1.028 56 V CA -0.536 61.952 62.300 0.312 0.000 0.860 56 V CB 2.004 33.992 31.823 0.274 0.000 0.991 56 V HN 0.806 nan 8.190 nan 0.000 0.427 57 S N 3.380 119.319 115.700 0.398 0.000 2.570 57 S HA 0.591 5.051 4.470 -0.016 0.000 0.286 57 S C -0.886 173.760 174.600 0.076 0.000 1.099 57 S CA -0.675 57.695 58.200 0.283 0.000 0.913 57 S CB 2.167 65.454 63.200 0.144 0.000 1.085 57 S HN 0.776 nan 8.310 nan 0.000 0.480 58 Q N 1.414 121.030 119.800 -0.307 0.000 2.245 58 Q HA 0.550 4.881 4.340 -0.016 0.000 0.256 58 Q C -0.192 175.608 176.000 -0.332 0.000 0.942 58 Q CA -0.601 54.743 55.803 -0.766 0.000 0.896 58 Q CB 1.125 28.990 28.738 -1.455 0.000 1.272 58 Q HN 0.822 nan 8.270 nan 0.000 0.442 59 T N -0.864 113.532 114.554 -0.263 0.000 2.862 59 T HA 0.167 4.507 4.350 -0.016 0.000 0.276 59 T C 0.912 175.520 174.700 -0.154 0.000 0.974 59 T CA -0.260 61.758 62.100 -0.136 0.000 0.966 59 T CB 0.911 69.727 68.868 -0.086 0.000 1.072 59 T HN 0.773 nan 8.240 nan 0.000 0.538 60 E N -0.230 119.907 120.200 -0.105 0.000 2.478 60 E HA -0.091 4.250 4.350 -0.016 0.000 0.198 60 E C 1.490 178.036 176.600 -0.090 0.000 1.046 60 E CA 1.127 57.474 56.400 -0.089 0.000 0.870 60 E CB -0.608 29.053 29.700 -0.064 0.000 0.818 60 E HN 0.829 nan 8.360 nan 0.000 0.527 61 T N -3.286 111.204 114.554 -0.107 0.000 3.081 61 T HA 0.341 4.681 4.350 -0.016 0.000 0.250 61 T C 1.550 176.197 174.700 -0.089 0.000 1.100 61 T CA 0.374 62.418 62.100 -0.095 0.000 1.038 61 T CB 0.486 69.286 68.868 -0.113 0.000 0.962 61 T HN 0.376 nan 8.240 nan 0.000 0.516 62 G N 1.465 110.186 108.800 -0.132 0.000 2.195 62 G HA2 -0.262 3.689 3.960 -0.016 0.000 0.246 62 G HA3 -0.262 3.689 3.960 -0.016 0.000 0.246 62 G C 0.335 175.115 174.900 -0.200 0.000 0.984 62 G CA 0.221 45.229 45.100 -0.153 0.000 0.633 62 G HN 1.263 nan 8.290 nan 0.000 0.525 63 S N -0.846 114.771 115.700 -0.137 0.000 2.632 63 S HA 0.699 5.160 4.470 -0.016 0.000 0.267 63 S C -0.302 174.236 174.600 -0.103 0.000 1.276 63 S CA -0.321 57.884 58.200 0.008 0.000 0.998 63 S CB 1.298 64.556 63.200 0.096 0.000 0.953 63 S HN 0.526 nan 8.310 nan 0.000 0.547 64 W N 0.100 121.535 121.300 0.225 0.000 2.666 64 W HA 0.711 5.360 4.660 -0.019 0.000 0.334 64 W C 0.296 176.960 176.519 0.242 0.000 1.051 64 W CA -0.403 57.071 57.345 0.214 0.000 1.224 64 W CB 2.140 31.702 29.460 0.170 0.000 1.405 64 W HN 0.785 nan 8.180 nan 0.000 0.513 65 S N 1.002 116.934 115.700 0.386 0.000 2.570 65 S HA 0.836 5.297 4.470 -0.016 0.000 0.270 65 S C -1.172 173.537 174.600 0.181 0.000 1.149 65 S CA -0.605 57.697 58.200 0.169 0.000 0.837 65 S CB 0.934 63.954 63.200 -0.300 0.000 1.124 65 S HN 0.623 nan 8.310 nan 0.000 0.465 66 A N 1.677 124.576 122.820 0.132 0.000 2.306 66 A HA 0.642 4.953 4.320 -0.016 0.000 0.330 66 A C -0.083 177.536 177.584 0.059 0.000 1.146 66 A CA -0.547 51.543 52.037 0.087 0.000 0.827 66 A CB 0.493 19.476 19.000 -0.029 0.000 1.178 66 A HN 0.866 nan 8.150 nan 0.000 0.490 67 E N 0.745 120.999 120.200 0.090 0.000 2.480 67 E HA 0.195 4.535 4.350 -0.016 0.000 0.258 67 E C -0.634 176.011 176.600 0.075 0.000 0.984 67 E CA 0.584 57.029 56.400 0.076 0.000 0.930 67 E CB 0.312 30.061 29.700 0.081 0.000 0.936 67 E HN 0.549 nan 8.360 nan 0.000 0.466 68 T N 2.859 117.440 114.554 0.044 0.000 2.863 68 T HA 0.518 4.858 4.350 -0.016 0.000 0.285 68 T C -0.506 174.220 174.700 0.043 0.000 1.009 68 T CA -0.509 61.617 62.100 0.043 0.000 0.989 68 T CB 1.668 70.540 68.868 0.006 0.000 1.004 68 T HN 0.624 nan 8.240 nan 0.000 0.455 69 A N 3.574 126.424 122.820 0.051 0.000 2.483 69 A HA 0.500 4.811 4.320 -0.016 0.000 0.238 69 A C -2.265 175.342 177.584 0.038 0.000 1.070 69 A CA -0.966 51.097 52.037 0.044 0.000 0.770 69 A CB -0.697 18.330 19.000 0.046 0.000 1.008 69 A HN 0.529 nan 8.150 nan 0.000 0.497 70 P HA 0.268 nan 4.420 nan 0.000 0.265 70 P C 1.026 178.347 177.300 0.035 0.000 1.193 70 P CA 1.656 64.775 63.100 0.032 0.000 0.765 70 P CB 0.582 32.298 31.700 0.027 0.000 0.823 71 G N 1.128 109.951 108.800 0.039 0.000 2.205 71 G HA2 -0.226 3.725 3.960 -0.016 0.000 0.261 71 G HA3 -0.226 3.725 3.960 -0.016 0.000 0.261 71 G C 0.124 175.058 174.900 0.056 0.000 0.980 71 G CA -0.011 45.115 45.100 0.043 0.000 0.632 71 G HN 0.549 nan 8.290 nan 0.000 0.533 72 V N 1.321 121.270 119.914 0.058 0.000 2.607 72 V HA 0.450 4.561 4.120 -0.016 0.000 0.289 72 V C 0.917 177.068 176.094 0.095 0.000 1.053 72 V CA -0.558 61.787 62.300 0.076 0.000 0.996 72 V CB 1.405 33.265 31.823 0.062 0.000 0.995 72 V HN 0.466 nan 8.190 nan 0.000 0.476 73 H N 4.529 123.611 119.070 0.020 0.000 3.138 73 H HA 0.117 4.659 4.556 -0.023 0.000 0.275 73 H C 0.261 175.594 175.328 0.010 0.000 0.997 73 H CA 0.496 56.555 56.048 0.017 0.000 1.460 73 H CB 0.062 29.830 29.762 0.009 0.000 1.524 73 H HN 0.618 nan 8.280 nan 0.000 0.532 74 K N 5.225 125.426 120.400 -0.332 0.000 2.276 74 K HA 0.240 4.551 4.320 -0.016 0.000 0.283 74 K C -0.410 175.883 176.600 -0.512 0.000 1.044 74 K CA -0.607 55.485 56.287 -0.326 0.000 0.944 74 K CB 0.489 32.854 32.500 -0.224 0.000 1.012 74 K HN 0.692 nan 8.250 nan 0.000 0.472 75 R N 3.243 123.481 120.500 -0.437 0.000 2.407 75 R HA 0.273 4.603 4.340 -0.016 0.000 0.303 75 R C -1.105 174.763 176.300 -0.719 0.000 0.981 75 R CA -0.644 55.156 56.100 -0.500 0.000 0.905 75 R CB 0.951 31.045 30.300 -0.344 0.000 1.099 75 R HN 0.489 nan 8.270 nan 0.000 0.459 76 Y N 1.794 121.757 120.300 -0.563 0.000 2.429 76 Y HA 0.443 4.989 4.550 -0.006 0.000 0.342 76 Y C -0.430 175.083 175.900 -0.645 0.000 1.004 76 Y CA -0.678 57.186 58.100 -0.394 0.000 1.075 76 Y CB 1.456 39.806 38.460 -0.183 0.000 1.214 76 Y HN 0.395 nan 8.280 nan 0.000 0.455 77 F N 0.891 120.987 119.950 0.243 0.000 2.532 77 F HA 0.468 4.978 4.527 -0.029 0.000 0.321 77 F C 1.116 177.060 175.800 0.240 0.000 1.089 77 F CA -1.117 56.995 58.000 0.187 0.000 0.926 77 F CB 2.071 41.161 39.000 0.150 0.000 1.168 77 F HN 0.425 nan 8.300 nan 0.000 0.459 78 R N 0.707 121.410 120.500 0.338 0.000 2.092 78 R HA 0.048 4.378 4.340 -0.016 0.000 0.231 78 R C -0.268 176.255 176.300 0.371 0.000 1.119 78 R CA 1.416 57.678 56.100 0.270 0.000 0.970 78 R CB 0.205 30.605 30.300 0.165 0.000 0.864 78 R HN 0.321 nan 8.270 nan 0.000 0.440 79 K N -0.620 119.977 120.400 0.329 0.000 2.508 79 K HA 0.171 4.481 4.320 -0.016 0.000 0.260 79 K C 0.572 177.119 176.600 -0.088 0.000 0.949 79 K CA -0.722 55.662 56.287 0.160 0.000 0.834 79 K CB 1.319 33.854 32.500 0.059 0.000 1.365 79 K HN -0.178 nan 8.250 nan 0.000 0.437 80 I N 1.846 122.117 120.570 -0.499 0.000 2.208 80 I HA -0.322 3.838 4.170 -0.016 0.000 0.245 80 I C 2.121 178.047 176.117 -0.317 0.000 1.097 80 I CA 1.824 62.769 61.300 -0.592 0.000 1.363 80 I CB -0.553 36.956 38.000 -0.818 0.000 1.051 80 I HN 0.694 nan 8.210 nan 0.000 0.413 81 K N 0.585 120.856 120.400 -0.215 0.000 2.147 81 K HA -0.158 4.153 4.320 -0.016 0.000 0.205 81 K C 1.540 178.052 176.600 -0.147 0.000 1.049 81 K CA 1.417 57.617 56.287 -0.145 0.000 0.936 81 K CB -0.380 32.065 32.500 -0.092 0.000 0.722 81 K HN 0.311 nan 8.250 nan 0.000 0.446 82 N N 1.416 120.045 118.700 -0.118 0.000 2.270 82 N HA -0.111 4.619 4.740 -0.016 0.000 0.181 82 N C 1.900 177.149 175.510 -0.434 0.000 1.016 82 N CA 0.909 53.892 53.050 -0.111 0.000 0.870 82 N CB -0.174 38.375 38.487 0.104 0.000 0.979 82 N HN 0.248 nan 8.380 nan 0.000 0.431 83 L N 0.878 121.728 121.223 -0.621 0.000 2.017 83 L HA -0.122 4.209 4.340 -0.016 0.000 0.208 83 L C 1.900 178.457 176.870 -0.521 0.000 1.073 83 L CA 1.089 55.287 54.840 -1.070 0.000 0.745 83 L CB -0.152 41.584 42.059 -0.538 0.000 0.894 83 L HN -0.047 nan 8.230 nan 0.000 0.432 84 I N -0.386 119.994 120.570 -0.316 0.000 2.179 84 I HA -0.286 3.875 4.170 -0.016 0.000 0.242 84 I C 2.841 178.823 176.117 -0.224 0.000 1.088 84 I CA 1.756 62.924 61.300 -0.221 0.000 1.357 84 I CB -1.580 36.338 38.000 -0.137 0.000 1.051 84 I HN 0.368 nan 8.210 nan 0.000 0.409 85 S N 0.625 116.195 115.700 -0.217 0.000 2.370 85 S HA -0.182 4.278 4.470 -0.016 0.000 0.226 85 S C 2.229 176.689 174.600 -0.232 0.000 1.033 85 S CA 1.616 59.709 58.200 -0.179 0.000 1.011 85 S CB -0.199 62.923 63.200 -0.129 0.000 0.852 85 S HN 0.480 nan 8.310 nan 0.000 0.457 86 A N 0.095 122.694 122.820 -0.369 0.000 1.902 86 A HA 0.090 4.401 4.320 -0.016 0.000 0.217 86 A C 1.740 178.996 177.584 -0.546 0.000 1.181 86 A CA 1.277 53.037 52.037 -0.462 0.000 0.623 86 A CB -0.878 17.735 19.000 -0.646 0.000 0.818 86 A HN 0.649 nan 8.150 nan 0.000 0.443 87 F N -0.035 119.737 119.950 -0.296 0.000 2.797 87 F HA 0.052 4.511 4.527 -0.113 0.000 0.302 87 F C 2.281 177.908 175.800 -0.289 0.000 1.130 87 F CA 0.425 58.249 58.000 -0.292 0.000 1.387 87 F CB 0.032 38.816 39.000 -0.360 0.000 1.107 87 F HN 0.285 nan 8.300 nan 0.000 0.577 88 Q N 0.278 119.984 119.800 -0.157 0.000 2.369 88 Q HA -0.042 4.289 4.340 -0.016 0.000 0.206 88 Q C 0.499 176.424 176.000 -0.125 0.000 0.963 88 Q CA 0.704 56.414 55.803 -0.155 0.000 0.894 88 Q CB 0.115 28.770 28.738 -0.139 0.000 0.965 88 Q HN 0.332 nan 8.270 nan 0.000 0.475 89 K N 1.296 121.618 120.400 -0.129 0.000 2.154 89 K HA 0.227 4.538 4.320 -0.016 0.000 0.264 89 K C -2.473 174.075 176.600 -0.087 0.000 1.008 89 K CA -1.911 54.312 56.287 -0.106 0.000 0.937 89 K CB 0.417 32.847 32.500 -0.117 0.000 1.002 89 K HN -0.173 nan 8.250 nan 0.000 0.469 90 P HA -0.054 nan 4.420 nan 0.000 0.269 90 P C -0.842 176.426 177.300 -0.054 0.000 1.209 90 P CA 0.357 63.423 63.100 -0.058 0.000 0.776 90 P CB 0.326 31.999 31.700 -0.044 0.000 0.876 91 D N 1.683 122.053 120.400 -0.050 0.000 2.746 91 D HA -0.144 4.487 4.640 -0.016 0.000 0.241 91 D C 0.003 176.286 176.300 -0.027 0.000 1.140 91 D CA 0.704 54.679 54.000 -0.041 0.000 0.707 91 D CB -0.869 39.910 40.800 -0.035 0.000 1.034 91 D HN 0.298 nan 8.370 nan 0.000 0.423 92 Q N -0.276 119.520 119.800 -0.007 0.000 2.194 92 Q HA 0.388 4.719 4.340 -0.016 0.000 0.214 92 Q C 1.721 177.798 176.000 0.128 0.000 0.838 92 Q CA 0.662 56.483 55.803 0.031 0.000 0.972 92 Q CB 0.875 29.602 28.738 -0.018 0.000 1.131 92 Q HN 0.643 nan 8.270 nan 0.000 0.498 93 G N 1.812 110.645 108.800 0.055 0.000 2.144 93 G HA2 -0.230 3.721 3.960 -0.016 0.000 0.218 93 G HA3 -0.230 3.721 3.960 -0.016 0.000 0.218 93 G C 0.262 175.144 174.900 -0.031 0.000 0.988 93 G CA 0.396 45.518 45.100 0.037 0.000 0.659 93 G HN 0.415 nan 8.290 nan 0.000 0.522 94 I N -2.962 117.541 120.570 -0.111 0.000 3.100 94 I HA 0.798 4.959 4.170 -0.016 0.000 0.312 94 I C 1.573 177.575 176.117 -0.191 0.000 1.063 94 I CA -0.977 60.176 61.300 -0.245 0.000 1.031 94 I CB 1.506 39.122 38.000 -0.640 0.000 1.243 94 I HN -0.020 nan 8.210 nan 0.000 0.483 95 V N 2.451 122.243 119.914 -0.204 0.000 2.407 95 V HA 0.089 4.200 4.120 -0.016 0.000 0.248 95 V C 0.693 176.458 176.094 -0.549 0.000 1.055 95 V CA 1.791 63.803 62.300 -0.480 0.000 1.049 95 V CB -0.009 31.322 31.823 -0.821 0.000 0.662 95 V HN 0.646 nan 8.190 nan 0.000 0.455 96 I N -1.378 118.979 120.570 -0.354 0.000 2.842 96 I HA 0.447 4.608 4.170 -0.016 0.000 0.297 96 I C -2.786 173.241 176.117 -0.150 0.000 1.380 96 I CA -2.226 58.922 61.300 -0.253 0.000 1.018 96 I CB 2.395 40.283 38.000 -0.188 0.000 1.311 96 I HN -0.026 nan 8.210 nan 0.000 0.439 97 P HA 0.219 nan 4.420 nan 0.000 0.272 97 P C -0.994 176.213 177.300 -0.155 0.000 1.223 97 P CA -0.153 62.873 63.100 -0.124 0.000 0.784 97 P CB 0.432 32.068 31.700 -0.107 0.000 0.923 98 L N 2.971 124.044 121.223 -0.249 0.000 2.530 98 L HA 0.038 4.369 4.340 -0.016 0.000 0.273 98 L C 1.313 178.030 176.870 -0.254 0.000 1.141 98 L CA 0.693 55.269 54.840 -0.440 0.000 0.905 98 L CB -0.366 41.156 42.059 -0.895 0.000 1.202 98 L HN 0.510 nan 8.230 nan 0.000 0.473 99 Q N 2.208 121.932 119.800 -0.125 0.000 2.471 99 Q HA 0.160 4.490 4.340 -0.016 0.000 0.259 99 Q C -0.650 175.101 176.000 -0.415 0.000 0.850 99 Q CA 0.240 55.795 55.803 -0.414 0.000 0.981 99 Q CB 0.875 29.066 28.738 -0.913 0.000 1.180 99 Q HN 0.569 nan 8.270 nan 0.000 0.571 100 Y N 1.902 122.380 120.300 0.298 0.000 2.749 100 Y HA 0.364 4.908 4.550 -0.009 0.000 0.343 100 Y C -2.357 173.495 175.900 -0.080 0.000 1.015 100 Y CA -2.793 55.376 58.100 0.115 0.000 1.270 100 Y CB 0.982 39.492 38.460 0.083 0.000 1.097 100 Y HN -0.004 nan 8.280 nan 0.000 0.571 101 P HA 0.009 nan 4.420 nan 0.000 0.268 101 P C -0.238 176.913 177.300 -0.249 0.000 1.204 101 P CA 0.064 62.813 63.100 -0.586 0.000 0.768 101 P CB 1.563 33.068 31.700 -0.325 0.000 0.842 102 V N 4.550 124.315 119.914 -0.247 0.000 2.320 102 V HA 0.123 4.233 4.120 -0.016 0.000 0.265 102 V C 0.726 176.862 176.094 0.070 0.000 1.048 102 V CA -0.244 62.031 62.300 -0.042 0.000 0.865 102 V CB -0.207 31.600 31.823 -0.027 0.000 1.043 102 V HN 0.481 nan 8.190 nan 0.000 0.474 103 E N 4.132 124.340 120.200 0.013 0.000 2.313 103 E HA 0.294 4.634 4.350 -0.016 0.000 0.276 103 E C 0.103 176.641 176.600 -0.104 0.000 1.031 103 E CA -0.653 55.720 56.400 -0.045 0.000 0.857 103 E CB 1.151 30.820 29.700 -0.052 0.000 1.040 103 E HN 0.711 nan 8.360 nan 0.000 0.408 104 K N 0.000 120.163 120.400 -0.395 0.000 2.780 104 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 104 K CA 0.000 55.977 56.287 -0.517 0.000 0.838 104 K CB 0.000 32.145 32.500 -0.591 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543