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 1ibv_1_E DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDNNVLDGIV SYDRAETKNA YIGQINMTTA S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 E N 0.150 120.344 120.200 -0.010 0.000 2.267 2 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 2 E C 1.442 178.034 176.600 -0.012 0.000 0.998 2 E CA 1.552 57.946 56.400 -0.010 0.000 0.830 2 E CB -0.300 29.395 29.700 -0.008 0.000 0.751 2 E HN 0.589 nan 8.360 nan 0.000 0.491 3 L N 0.502 121.716 121.223 -0.015 0.000 2.072 3 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 3 L C 1.549 178.406 176.870 -0.022 0.000 1.079 3 L CA 1.988 56.817 54.840 -0.018 0.000 0.752 3 L CB -0.536 41.511 42.059 -0.020 0.000 0.906 3 L HN 0.064 nan 8.230 nan 0.000 0.436 4 D N 0.056 120.441 120.400 -0.024 0.000 2.149 4 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 4 D C 2.092 178.379 176.300 -0.022 0.000 0.990 4 D CA 1.517 55.501 54.000 -0.027 0.000 0.839 4 D CB 0.053 40.837 40.800 -0.026 0.000 0.948 4 D HN 0.535 nan 8.370 nan 0.000 0.460 5 A N 1.476 124.286 122.820 -0.017 0.000 1.908 5 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 5 A C 2.109 179.685 177.584 -0.014 0.000 1.181 5 A CA 1.599 53.628 52.037 -0.013 0.000 0.627 5 A CB -0.360 18.633 19.000 -0.011 0.000 0.818 5 A HN 0.180 nan 8.150 nan 0.000 0.445 6 K N -0.884 119.508 120.400 -0.014 0.000 2.057 6 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 6 K C 1.753 178.343 176.600 -0.017 0.000 1.050 6 K CA 0.994 57.273 56.287 -0.014 0.000 0.935 6 K CB -0.284 32.208 32.500 -0.013 0.000 0.715 6 K HN 0.263 nan 8.250 nan 0.000 0.439 7 L N 2.025 123.235 121.223 -0.022 0.000 2.017 7 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 7 L C 1.592 178.448 176.870 -0.023 0.000 1.073 7 L CA 1.703 56.526 54.840 -0.027 0.000 0.745 7 L CB -1.197 40.838 42.059 -0.040 0.000 0.894 7 L HN 0.245 nan 8.230 nan 0.000 0.432 8 N N -0.508 118.180 118.700 -0.021 0.000 2.104 8 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 8 N C 1.481 176.984 175.510 -0.012 0.000 1.024 8 N CA 1.053 54.093 53.050 -0.016 0.000 0.853 8 N CB -0.098 38.381 38.487 -0.014 0.000 1.008 8 N HN 0.354 nan 8.380 nan 0.000 0.424 9 K N 0.561 120.954 120.400 -0.011 0.000 2.442 9 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 9 K C 1.217 177.812 176.600 -0.007 0.000 1.044 9 K CA 0.603 56.885 56.287 -0.008 0.000 0.948 9 K CB 0.094 32.590 32.500 -0.007 0.000 0.762 9 K HN 0.289 nan 8.250 nan 0.000 0.472 10 L N -1.086 120.132 121.223 -0.010 0.000 2.616 10 L HA 0.173 4.513 4.340 -0.000 0.000 0.229 10 L C 1.097 177.963 176.870 -0.007 0.000 1.110 10 L CA 0.211 55.047 54.840 -0.008 0.000 0.884 10 L CB 0.413 42.466 42.059 -0.011 0.000 1.115 10 L HN 0.366 nan 8.230 nan 0.000 0.481 11 G N 0.414 109.209 108.800 -0.008 0.000 2.157 11 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.239 11 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.239 11 G C 0.085 174.981 174.900 -0.008 0.000 0.982 11 G CA -0.031 45.066 45.100 -0.005 0.000 0.650 11 G HN 0.080 nan 8.290 nan 0.000 0.527 12 V N 1.132 121.036 119.914 -0.017 0.000 2.612 12 V HA 0.687 4.807 4.120 -0.000 0.000 0.301 12 V C 0.033 176.105 176.094 -0.037 0.000 1.046 12 V CA 0.198 62.480 62.300 -0.029 0.000 0.946 12 V CB 1.771 33.569 31.823 -0.042 0.000 1.003 12 V HN 0.654 nan 8.190 nan 0.000 0.459 13 D N 1.778 122.150 120.400 -0.047 0.000 2.859 13 D HA 0.442 5.082 4.640 -0.000 0.000 0.223 13 D C -0.300 175.951 176.300 -0.082 0.000 1.218 13 D CA -0.899 53.071 54.000 -0.050 0.000 0.850 13 D CB 1.510 42.294 40.800 -0.026 0.000 1.656 13 D HN 0.311 nan 8.370 nan 0.000 0.484 14 R N 1.679 122.125 120.500 -0.091 0.000 2.568 14 R HA 0.318 4.657 4.340 -0.000 0.000 0.288 14 R C -0.005 176.250 176.300 -0.076 0.000 1.077 14 R CA -0.471 55.551 56.100 -0.130 0.000 1.102 14 R CB -0.202 30.018 30.300 -0.134 0.000 1.278 14 R HN 0.465 nan 8.270 nan 0.000 0.560 15 I N 1.408 121.954 120.570 -0.040 0.000 2.496 15 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 15 I C 0.370 176.496 176.117 0.015 0.000 1.080 15 I CA 0.034 61.329 61.300 -0.010 0.000 1.404 15 I CB 1.190 39.189 38.000 -0.000 0.000 1.403 15 I HN 0.088 nan 8.210 nan 0.000 0.539 16 A N 8.272 131.108 122.820 0.027 0.000 2.876 16 A HA 0.569 4.889 4.320 -0.000 0.000 0.309 16 A C -0.782 176.830 177.584 0.046 0.000 1.168 16 A CA -0.414 51.659 52.037 0.060 0.000 0.762 16 A CB 0.213 19.264 19.000 0.084 0.000 1.262 16 A HN 0.448 nan 8.150 nan 0.000 0.435 17 I N 1.075 121.665 120.570 0.033 0.000 2.441 17 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 17 I C 0.606 176.723 176.117 0.001 0.000 0.994 17 I CA -0.387 60.925 61.300 0.020 0.000 1.144 17 I CB 1.830 39.839 38.000 0.015 0.000 1.314 17 I HN 0.497 nan 8.210 nan 0.000 0.445 18 S N 7.196 122.891 115.700 -0.007 0.000 2.462 18 S HA 0.530 5.000 4.470 -0.000 0.000 0.294 18 S C -1.534 173.047 174.600 -0.031 0.000 1.144 18 S CA -1.154 57.011 58.200 -0.059 0.000 1.088 18 S CB 1.240 64.416 63.200 -0.040 0.000 1.009 18 S HN 0.529 nan 8.310 nan 0.000 0.484 19 P HA 0.139 nan 4.420 nan 0.000 0.255 19 P C -0.480 176.958 177.300 0.230 0.000 1.248 19 P CA -0.010 63.124 63.100 0.056 0.000 0.807 19 P CB 0.005 31.737 31.700 0.053 0.000 1.150 20 Y N 1.024 121.369 120.300 0.075 0.000 2.408 20 Y HA 0.366 4.915 4.550 -0.000 0.000 0.324 20 Y C 1.228 177.117 175.900 -0.019 0.000 1.302 20 Y CA -2.253 55.893 58.100 0.077 0.000 1.384 20 Y CB 0.390 38.982 38.460 0.221 0.000 1.367 20 Y HN -0.228 nan 8.280 nan 0.000 0.525 21 K N 1.190 121.609 120.400 0.031 0.000 2.227 21 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 21 K C 0.433 176.812 176.600 -0.368 0.000 1.041 21 K CA 0.156 56.344 56.287 -0.164 0.000 0.905 21 K CB 0.621 32.973 32.500 -0.246 0.000 1.068 21 K HN 0.770 nan 8.250 nan 0.000 0.470 22 Q N 2.452 122.113 119.800 -0.231 0.000 2.755 22 Q HA -0.218 4.122 4.340 -0.000 0.000 0.190 22 Q C -0.755 175.211 176.000 -0.058 0.000 2.840 22 Q CA 1.632 57.288 55.803 -0.244 0.000 0.265 22 Q CB -0.857 27.598 28.738 -0.473 0.000 0.240 22 Q HN 0.701 nan 8.270 nan 0.000 0.447 23 W N 2.645 124.021 121.300 0.127 0.000 2.150 23 W HA 0.373 5.033 4.660 0.000 0.000 0.341 23 W C 0.822 177.414 176.519 0.121 0.000 1.276 23 W CA 0.614 58.047 57.345 0.145 0.000 1.238 23 W CB -0.262 29.324 29.460 0.210 0.000 1.128 23 W HN 0.335 nan 8.180 nan 0.000 0.581 24 T N 0.822 115.580 114.554 0.341 0.000 2.912 24 T HA 0.799 5.149 4.350 -0.000 0.000 0.280 24 T C -0.045 174.736 174.700 0.135 0.000 0.989 24 T CA -0.941 61.266 62.100 0.178 0.000 0.995 24 T CB 2.071 71.017 68.868 0.131 0.000 1.077 24 T HN 0.309 nan 8.240 nan 0.000 0.531 25 R N -1.077 119.450 120.500 0.044 0.000 2.855 25 R HA 0.661 5.001 4.340 -0.000 0.000 0.266 25 R C 0.019 176.330 176.300 0.018 0.000 1.034 25 R CA -1.158 54.937 56.100 -0.009 0.000 0.944 25 R CB 1.863 32.075 30.300 -0.147 0.000 1.219 25 R HN 0.881 nan 8.270 nan 0.000 0.474 26 G N 0.248 109.055 108.800 0.011 0.000 2.476 26 G HA2 0.172 4.132 3.960 -0.000 0.000 0.269 26 G HA3 0.172 4.132 3.960 -0.000 0.000 0.269 26 G C -1.031 173.916 174.900 0.077 0.000 1.195 26 G CA -0.133 44.992 45.100 0.042 0.000 0.843 26 G HN 0.491 nan 8.290 nan 0.000 0.545 27 Y N 1.426 121.719 120.300 -0.010 0.000 2.712 27 Y HA 0.161 4.711 4.550 -0.000 0.000 0.333 27 Y C 1.523 177.427 175.900 0.007 0.000 1.225 27 Y CA 0.687 58.799 58.100 0.019 0.000 1.499 27 Y CB 0.351 38.816 38.460 0.008 0.000 1.288 27 Y HN 0.714 nan 8.280 nan 0.000 0.575 28 M N 0.812 120.079 119.600 -0.554 0.000 2.979 28 M HA -0.273 4.206 4.480 -0.000 0.000 0.202 28 M C -0.159 176.016 176.300 -0.209 0.000 0.602 28 M CA 1.053 56.063 55.300 -0.484 0.000 0.774 28 M CB -1.124 31.185 32.600 -0.486 0.000 2.769 28 M HN 0.659 nan 8.290 nan 0.000 0.294 29 E N 3.372 123.495 120.200 -0.128 0.000 2.392 29 E HA 0.181 4.531 4.350 -0.000 0.000 0.264 29 E C -1.938 174.617 176.600 -0.074 0.000 1.024 29 E CA -1.318 55.033 56.400 -0.081 0.000 0.903 29 E CB 0.379 30.041 29.700 -0.064 0.000 0.963 29 E HN 0.174 nan 8.360 nan 0.000 0.432 30 P HA -0.014 nan 4.420 nan 0.000 0.271 30 P C 0.593 177.877 177.300 -0.026 0.000 1.216 30 P CA 0.374 63.455 63.100 -0.032 0.000 0.776 30 P CB 1.002 32.694 31.700 -0.012 0.000 0.881 31 G N 1.921 110.709 108.800 -0.019 0.000 2.258 31 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.233 31 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.233 31 G C 0.322 175.201 174.900 -0.035 0.000 1.006 31 G CA -0.379 44.714 45.100 -0.012 0.000 0.620 31 G HN 0.582 nan 8.290 nan 0.000 0.511 32 N N 0.708 119.376 118.700 -0.053 0.000 2.479 32 N HA 0.476 5.216 4.740 -0.000 0.000 0.257 32 N C 0.273 175.777 175.510 -0.011 0.000 1.232 32 N CA 0.246 53.271 53.050 -0.042 0.000 0.920 32 N CB 0.628 39.098 38.487 -0.028 0.000 1.105 32 N HN 0.409 nan 8.380 nan 0.000 0.444 33 I N 0.912 121.483 120.570 0.001 0.000 2.339 33 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 33 I C 0.893 177.024 176.117 0.023 0.000 0.994 33 I CA -0.275 61.032 61.300 0.011 0.000 1.191 33 I CB 0.976 38.981 38.000 0.010 0.000 1.343 33 I HN 0.580 nan 8.210 nan 0.000 0.458 34 G N 4.931 113.747 108.800 0.027 0.000 2.440 34 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.684 34 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.684 34 G C -0.753 174.184 174.900 0.061 0.000 1.309 34 G CA -0.849 44.272 45.100 0.035 0.000 0.931 34 G HN 0.553 nan 8.290 nan 0.000 0.612 35 N N 0.365 119.103 118.700 0.062 0.000 2.351 35 N HA 0.409 5.149 4.740 -0.000 0.000 0.254 35 N C 0.747 176.325 175.510 0.114 0.000 1.241 35 N CA 0.626 53.741 53.050 0.107 0.000 0.883 35 N CB 1.261 39.788 38.487 0.066 0.000 1.202 35 N HN 1.004 nan 8.380 nan 0.000 0.512 36 G N -0.123 108.720 108.800 0.072 0.000 3.175 36 G HA2 0.663 4.622 3.960 -0.000 0.000 0.255 36 G HA3 0.663 4.622 3.960 -0.000 0.000 0.255 36 G C -1.526 173.342 174.900 -0.054 0.000 1.352 36 G CA -0.472 44.555 45.100 -0.122 0.000 1.037 36 G HN 0.120 nan 8.290 nan 0.000 0.556 37 Y N -3.177 117.038 120.300 -0.141 0.000 2.624 37 Y HA 0.717 5.267 4.550 -0.000 0.000 0.334 37 Y C -1.225 174.612 175.900 -0.105 0.000 1.155 37 Y CA -1.744 56.262 58.100 -0.157 0.000 1.046 37 Y CB 0.945 39.128 38.460 -0.462 0.000 1.316 37 Y HN 0.484 nan 8.280 nan 0.000 0.457 38 V N 1.672 121.715 119.914 0.214 0.000 2.680 38 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 38 V C -0.304 175.858 176.094 0.114 0.000 1.052 38 V CA -0.257 62.124 62.300 0.135 0.000 0.908 38 V CB 1.750 33.618 31.823 0.076 0.000 1.001 38 V HN 1.071 nan 8.190 nan 0.000 0.431 39 T N 1.685 116.289 114.554 0.085 0.000 2.804 39 T HA 0.906 5.255 4.350 -0.000 0.000 0.290 39 T C -0.332 174.384 174.700 0.027 0.000 1.099 39 T CA 0.173 62.293 62.100 0.033 0.000 1.011 39 T CB 1.967 70.839 68.868 0.008 0.000 1.291 39 T HN 1.190 nan 8.240 nan 0.000 0.523 40 G N 0.445 109.252 108.800 0.012 0.000 2.600 40 G HA2 0.593 4.552 3.960 -0.000 0.000 0.293 40 G HA3 0.593 4.552 3.960 -0.000 0.000 0.293 40 G C -2.342 172.562 174.900 0.007 0.000 1.408 40 G CA -0.699 44.410 45.100 0.014 0.000 0.782 40 G HN 0.673 nan 8.290 nan 0.000 0.482 41 L N 0.817 122.045 121.223 0.009 0.000 2.305 41 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 41 L C 0.095 176.970 176.870 0.007 0.000 1.013 41 L CA -0.566 54.278 54.840 0.006 0.000 0.819 41 L CB 1.831 43.895 42.059 0.008 0.000 1.227 41 L HN 0.577 nan 8.230 nan 0.000 0.417 42 K N 3.372 123.775 120.400 0.005 0.000 2.541 42 K HA 0.765 5.085 4.320 -0.000 0.000 0.250 42 K C -1.706 174.898 176.600 0.006 0.000 0.950 42 K CA -0.581 55.709 56.287 0.005 0.000 0.805 42 K CB 1.951 34.450 32.500 -0.001 0.000 1.166 42 K HN 0.398 nan 8.250 nan 0.000 0.430 43 V N 0.480 120.399 119.914 0.008 0.000 2.525 43 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 43 V C -1.014 175.086 176.094 0.011 0.000 1.034 43 V CA -0.717 61.589 62.300 0.011 0.000 0.863 43 V CB 1.681 33.510 31.823 0.011 0.000 0.999 43 V HN 0.777 nan 8.190 nan 0.000 0.423 44 D N 2.206 122.613 120.400 0.012 0.000 2.599 44 D HA 0.810 5.450 4.640 -0.000 0.000 0.252 44 D C -0.820 175.490 176.300 0.017 0.000 1.232 44 D CA -0.237 53.769 54.000 0.011 0.000 0.819 44 D CB 2.727 43.529 40.800 0.003 0.000 1.401 44 D HN 1.027 nan 8.370 nan 0.000 0.429 45 A N -0.018 122.812 122.820 0.016 0.000 2.475 45 A HA 0.867 5.186 4.320 -0.000 0.000 0.301 45 A C -0.392 177.203 177.584 0.018 0.000 1.059 45 A CA -0.402 51.647 52.037 0.021 0.000 0.710 45 A CB 2.184 21.196 19.000 0.020 0.000 1.288 45 A HN 0.505 nan 8.150 nan 0.000 0.408 46 G N -0.626 108.188 108.800 0.023 0.000 2.642 46 G HA2 0.794 4.754 3.960 -0.000 0.000 0.293 46 G HA3 0.794 4.754 3.960 -0.000 0.000 0.293 46 G C -0.720 174.194 174.900 0.024 0.000 1.341 46 G CA 0.038 45.150 45.100 0.020 0.000 0.916 46 G HN 1.971 nan 8.290 nan 0.000 0.474 47 V N -1.734 118.192 119.914 0.020 0.000 3.141 47 V HA 1.036 5.155 4.120 -0.000 0.000 0.312 47 V C -0.632 175.473 176.094 0.019 0.000 1.157 47 V CA -1.387 60.924 62.300 0.020 0.000 1.041 47 V CB 1.968 33.800 31.823 0.015 0.000 1.071 47 V HN 1.291 nan 8.190 nan 0.000 0.441 48 R N 0.221 120.731 120.500 0.018 0.000 2.604 48 R HA 0.442 4.782 4.340 -0.000 0.000 0.261 48 R C -1.866 174.442 176.300 0.013 0.000 1.080 48 R CA -0.377 55.733 56.100 0.016 0.000 0.917 48 R CB 1.692 32.004 30.300 0.020 0.000 1.252 48 R HN 0.811 nan 8.270 nan 0.000 0.456 49 D N 2.771 123.178 120.400 0.011 0.000 2.425 49 D HA 0.071 4.711 4.640 -0.000 0.000 0.247 49 D C -0.309 175.997 176.300 0.009 0.000 1.147 49 D CA 0.088 54.093 54.000 0.009 0.000 0.879 49 D CB 1.103 41.907 40.800 0.008 0.000 1.179 49 D HN 0.313 nan 8.370 nan 0.000 0.456 50 K N 1.186 121.590 120.400 0.008 0.000 2.485 50 K HA 0.099 4.419 4.320 -0.000 0.000 0.277 50 K C -0.095 176.508 176.600 0.006 0.000 0.990 50 K CA 0.046 56.337 56.287 0.007 0.000 0.994 50 K CB 0.348 32.852 32.500 0.005 0.000 0.906 50 K HN 0.461 nan 8.250 nan 0.000 0.488 51 S N 1.250 116.953 115.700 0.006 0.000 2.810 51 S HA 0.322 4.792 4.470 -0.000 0.000 0.315 51 S C -0.081 174.521 174.600 0.004 0.000 1.138 51 S CA -0.358 57.845 58.200 0.005 0.000 0.889 51 S CB 1.021 64.224 63.200 0.006 0.000 1.236 51 S HN 0.652 nan 8.310 nan 0.000 0.548 52 D N 0.004 120.406 120.400 0.003 0.000 2.324 52 D HA 0.008 4.647 4.640 -0.000 0.000 0.235 52 D C -0.663 175.638 176.300 0.001 0.000 1.095 52 D CA -0.159 53.842 54.000 0.002 0.000 0.871 52 D CB -0.808 39.992 40.800 0.001 0.000 0.906 52 D HN 0.449 nan 8.370 nan 0.000 0.522 53 N N 1.498 120.199 118.700 0.002 0.000 2.626 53 N HA 0.101 4.841 4.740 -0.000 0.000 0.242 53 N C 0.485 175.996 175.510 0.001 0.000 1.005 53 N CA -0.487 52.564 53.050 0.002 0.000 0.905 53 N CB 1.177 39.666 38.487 0.003 0.000 1.128 53 N HN -0.018 nan 8.380 nan 0.000 0.512 54 N N 0.727 119.426 118.700 -0.001 0.000 2.069 54 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 54 N C 1.599 177.107 175.510 -0.004 0.000 1.031 54 N CA 1.167 54.215 53.050 -0.003 0.000 0.852 54 N CB 0.181 38.664 38.487 -0.007 0.000 1.018 54 N HN 0.174 nan 8.380 nan 0.000 0.423 55 V N 2.483 122.393 119.914 -0.006 0.000 2.233 55 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 55 V C 2.562 178.658 176.094 0.003 0.000 1.050 55 V CA 1.464 63.760 62.300 -0.007 0.000 1.010 55 V CB -0.749 31.069 31.823 -0.008 0.000 0.637 55 V HN 0.247 nan 8.190 nan 0.000 0.444 56 L N -0.035 121.193 121.223 0.007 0.000 2.079 56 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 56 L C 2.390 179.273 176.870 0.021 0.000 1.081 56 L CA 1.629 56.478 54.840 0.015 0.000 0.752 56 L CB -0.871 41.195 42.059 0.012 0.000 0.896 56 L HN 0.389 nan 8.230 nan 0.000 0.433 57 D N 0.085 120.495 120.400 0.016 0.000 2.144 57 D HA -0.122 4.517 4.640 -0.000 0.000 0.200 57 D C 2.134 178.452 176.300 0.030 0.000 0.978 57 D CA 1.504 55.516 54.000 0.020 0.000 0.833 57 D CB -0.238 40.569 40.800 0.013 0.000 0.961 57 D HN 0.369 nan 8.370 nan 0.000 0.470 58 G N 1.236 110.051 108.800 0.024 0.000 2.402 58 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 58 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 58 G C 1.660 176.609 174.900 0.082 0.000 1.162 58 G CA 0.155 45.272 45.100 0.029 0.000 0.777 58 G HN 0.141 nan 8.290 nan 0.000 0.539 59 I N 1.003 121.618 120.570 0.075 0.000 2.069 59 I HA -0.167 4.003 4.170 -0.000 0.000 0.237 59 I C 3.009 179.205 176.117 0.133 0.000 1.053 59 I CA 0.994 62.371 61.300 0.129 0.000 1.311 59 I CB -1.309 36.736 38.000 0.075 0.000 1.030 59 I HN 0.038 nan 8.210 nan 0.000 0.398 60 V N 1.641 121.599 119.914 0.073 0.000 2.255 60 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 60 V C 2.754 178.877 176.094 0.048 0.000 1.051 60 V CA 2.308 64.636 62.300 0.046 0.000 1.018 60 V CB -1.144 30.698 31.823 0.031 0.000 0.641 60 V HN 0.580 nan 8.190 nan 0.000 0.445 61 S N -0.107 115.632 115.700 0.064 0.000 2.370 61 S HA -0.301 4.169 4.470 -0.000 0.000 0.226 61 S C 1.931 176.585 174.600 0.090 0.000 1.033 61 S CA 1.899 60.137 58.200 0.063 0.000 1.011 61 S CB -0.847 62.390 63.200 0.062 0.000 0.852 61 S HN 0.679 nan 8.310 nan 0.000 0.457 62 Y N 2.094 122.387 120.300 -0.012 0.000 2.553 62 Y HA 0.179 4.729 4.550 -0.000 0.000 0.303 62 Y C 1.516 177.401 175.900 -0.025 0.000 1.194 62 Y CA 0.214 58.303 58.100 -0.019 0.000 1.305 62 Y CB -0.306 38.142 38.460 -0.020 0.000 1.045 62 Y HN 0.364 nan 8.280 nan 0.000 0.514 63 D N -0.927 119.399 120.400 -0.124 0.000 2.514 63 D HA -0.009 4.631 4.640 -0.000 0.000 0.249 63 D C 1.676 177.903 176.300 -0.121 0.000 1.036 63 D CA 0.127 54.015 54.000 -0.186 0.000 0.911 63 D CB 0.497 41.249 40.800 -0.080 0.000 1.145 63 D HN 0.331 nan 8.370 nan 0.000 0.495 64 R N 0.789 121.257 120.500 -0.053 0.000 2.148 64 R HA 0.034 4.374 4.340 -0.000 0.000 0.227 64 R C 2.136 178.416 176.300 -0.034 0.000 1.103 64 R CA 0.915 57.000 56.100 -0.024 0.000 0.983 64 R CB -0.037 30.263 30.300 0.000 0.000 0.874 64 R HN 0.063 nan 8.270 nan 0.000 0.451 65 A N 1.506 124.292 122.820 -0.056 0.000 1.930 65 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 65 A C 1.859 179.382 177.584 -0.100 0.000 1.176 65 A CA 0.907 52.913 52.037 -0.052 0.000 0.632 65 A CB -0.139 18.847 19.000 -0.023 0.000 0.819 65 A HN 0.262 nan 8.150 nan 0.000 0.445 66 E N -0.356 119.724 120.200 -0.201 0.000 2.150 66 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 66 E C 1.875 178.355 176.600 -0.201 0.000 0.985 66 E CA 1.519 57.766 56.400 -0.255 0.000 0.814 66 E CB -0.214 29.243 29.700 -0.404 0.000 0.752 66 E HN 0.812 nan 8.360 nan 0.000 0.466 67 T N -1.183 113.307 114.554 -0.107 0.000 3.100 67 T HA 0.077 4.427 4.350 -0.000 0.000 0.253 67 T C 0.737 175.506 174.700 0.115 0.000 1.118 67 T CA -0.116 62.021 62.100 0.061 0.000 1.058 67 T CB 0.197 69.136 68.868 0.118 0.000 0.953 67 T HN -0.135 nan 8.240 nan 0.000 0.515 68 K N 1.284 121.707 120.400 0.039 0.000 2.174 68 K HA 0.246 4.566 4.320 -0.000 0.000 0.275 68 K C 0.355 176.983 176.600 0.047 0.000 1.015 68 K CA -0.488 55.824 56.287 0.042 0.000 0.933 68 K CB 0.391 32.902 32.500 0.018 0.000 1.025 68 K HN 0.054 nan 8.250 nan 0.000 0.463 69 N N 0.497 119.227 118.700 0.050 0.000 1.347 69 N HA -0.321 4.419 4.740 -0.000 0.000 0.141 69 N C -0.676 174.877 175.510 0.072 0.000 0.677 69 N CA 1.921 54.999 53.050 0.048 0.000 1.016 69 N CB -1.462 37.044 38.487 0.031 0.000 1.268 69 N HN 0.746 nan 8.380 nan 0.000 0.487 70 A N 0.932 123.787 122.820 0.058 0.000 2.484 70 A HA 0.237 4.557 4.320 -0.000 0.000 0.268 70 A C -0.283 177.361 177.584 0.099 0.000 1.114 70 A CA 0.074 52.155 52.037 0.074 0.000 0.780 70 A CB -0.689 18.337 19.000 0.043 0.000 1.061 70 A HN 0.429 nan 8.150 nan 0.000 0.505 71 Y N 3.648 123.950 120.300 0.002 0.000 2.402 71 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 71 Y C 0.729 176.623 175.900 -0.010 0.000 1.076 71 Y CA 0.167 58.263 58.100 -0.006 0.000 1.299 71 Y CB 0.577 39.042 38.460 0.008 0.000 1.197 71 Y HN 0.658 nan 8.280 nan 0.000 0.517 72 I N 3.144 123.372 120.570 -0.570 0.000 3.064 72 I HA 0.421 4.591 4.170 -0.000 0.000 0.323 72 I C 1.095 176.783 176.117 -0.714 0.000 1.501 72 I CA -0.241 60.770 61.300 -0.482 0.000 0.890 72 I CB 0.127 37.984 38.000 -0.238 0.000 1.602 72 I HN 0.727 nan 8.210 nan 0.000 0.586 73 G N 2.004 109.903 108.800 -1.501 0.000 2.777 73 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 73 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 73 G C 0.777 175.424 174.900 -0.422 0.000 1.295 73 G CA 0.927 45.424 45.100 -1.004 0.000 0.800 73 G HN 0.661 nan 8.290 nan 0.000 0.637 74 Q N 0.214 119.849 119.800 -0.276 0.000 3.135 74 Q HA 0.425 4.765 4.340 -0.000 0.000 0.344 74 Q C -1.059 174.847 176.000 -0.155 0.000 1.321 74 Q CA -0.456 55.255 55.803 -0.153 0.000 1.050 74 Q CB 0.550 29.240 28.738 -0.080 0.000 1.498 74 Q HN 0.249 nan 8.270 nan 0.000 0.503 75 I N 0.764 121.231 120.570 -0.172 0.000 2.525 75 I HA 0.132 4.302 4.170 -0.000 0.000 0.301 75 I C 0.044 176.115 176.117 -0.077 0.000 0.992 75 I CA -0.722 60.502 61.300 -0.127 0.000 1.162 75 I CB 1.564 39.478 38.000 -0.143 0.000 1.332 75 I HN 0.194 nan 8.210 nan 0.000 0.458 76 N N 6.720 125.391 118.700 -0.048 0.000 2.469 76 N HA 0.246 4.986 4.740 -0.000 0.000 0.239 76 N C -0.589 174.919 175.510 -0.004 0.000 1.053 76 N CA -0.223 52.816 53.050 -0.017 0.000 0.937 76 N CB 0.973 39.450 38.487 -0.016 0.000 1.163 76 N HN 0.552 nan 8.380 nan 0.000 0.509 77 M N 2.117 121.732 119.600 0.025 0.000 2.146 77 M HA 0.124 4.604 4.480 -0.000 0.000 0.352 77 M C -0.435 175.884 176.300 0.033 0.000 1.343 77 M CA 0.173 55.496 55.300 0.040 0.000 1.115 77 M CB 0.301 32.963 32.600 0.104 0.000 1.657 77 M HN 0.221 nan 8.290 nan 0.000 0.471 78 T N 3.311 117.874 114.554 0.014 0.000 2.902 78 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 78 T C -0.346 174.356 174.700 0.003 0.000 1.009 78 T CA -0.503 61.600 62.100 0.005 0.000 1.051 78 T CB 1.408 70.276 68.868 -0.001 0.000 0.999 78 T HN 0.599 nan 8.240 nan 0.000 0.474 79 T N 2.453 117.005 114.554 -0.004 0.000 2.794 79 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 79 T C -0.303 174.391 174.700 -0.011 0.000 0.987 79 T CA -0.615 61.480 62.100 -0.008 0.000 0.993 79 T CB 1.133 69.992 68.868 -0.016 0.000 0.939 79 T HN 0.734 nan 8.240 nan 0.000 0.449 80 A N 2.823 125.634 122.820 -0.015 0.000 2.331 80 A HA 0.840 5.160 4.320 -0.000 0.000 0.320 80 A C 0.115 177.689 177.584 -0.017 0.000 1.138 80 A CA -0.716 51.311 52.037 -0.017 0.000 0.790 80 A CB 0.980 19.963 19.000 -0.029 0.000 1.206 80 A HN 0.872 nan 8.150 nan 0.000 0.470 81 S N 0.000 115.692 115.700 -0.013 0.000 0.000 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 81 S CA 0.000 58.193 58.200 -0.012 0.000 0.000 81 S CB 0.000 63.193 63.200 -0.012 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000