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 1a19_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.598 176.600 -0.003 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 2 K N 1.168 121.558 120.400 -0.017 0.000 2.244 2 K HA 0.624 4.944 4.320 -0.000 0.000 0.260 2 K C -1.132 175.443 176.600 -0.042 0.000 0.951 2 K CA -0.440 55.832 56.287 -0.025 0.000 0.826 2 K CB 2.063 34.550 32.500 -0.022 0.000 1.108 2 K HN 0.237 nan 8.250 nan 0.000 0.433 3 A N 2.135 124.918 122.820 -0.063 0.000 2.401 3 A HA 0.732 5.052 4.320 -0.000 0.000 0.310 3 A C -1.130 176.387 177.584 -0.111 0.000 1.075 3 A CA -0.706 51.274 52.037 -0.095 0.000 0.746 3 A CB 1.436 20.359 19.000 -0.127 0.000 1.277 3 A HN 0.399 nan 8.150 nan 0.000 0.425 4 V N 2.517 122.358 119.914 -0.122 0.000 2.569 4 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 4 V C -0.934 175.060 176.094 -0.166 0.000 1.044 4 V CA -0.058 62.171 62.300 -0.118 0.000 0.874 4 V CB 1.410 33.192 31.823 -0.069 0.000 1.002 4 V HN 0.743 nan 8.190 nan 0.000 0.424 5 I N 4.665 125.098 120.570 -0.228 0.000 2.406 5 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 5 I C -0.717 175.309 176.117 -0.152 0.000 0.999 5 I CA -0.420 60.685 61.300 -0.325 0.000 1.124 5 I CB 2.001 39.522 38.000 -0.800 0.000 1.289 5 I HN 0.694 nan 8.210 nan 0.000 0.441 6 N N 4.858 123.515 118.700 -0.071 0.000 2.511 6 N HA 0.299 5.039 4.740 -0.000 0.000 0.249 6 N C 0.927 176.477 175.510 0.067 0.000 0.971 6 N CA -0.708 52.362 53.050 0.034 0.000 0.938 6 N CB 1.585 40.083 38.487 0.018 0.000 1.131 6 N HN 0.715 nan 8.380 nan 0.000 0.505 7 G N 0.637 109.545 108.800 0.180 0.000 2.564 7 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 7 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 7 G C 1.049 175.998 174.900 0.082 0.000 1.120 7 G CA 0.319 45.523 45.100 0.174 0.000 0.752 7 G HN 0.632 nan 8.290 nan 0.000 0.558 8 E N 0.111 120.349 120.200 0.063 0.000 2.118 8 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 8 E C 2.347 178.962 176.600 0.025 0.000 0.992 8 E CA 1.235 57.658 56.400 0.038 0.000 0.804 8 E CB 0.069 29.788 29.700 0.031 0.000 0.741 8 E HN 0.663 nan 8.360 nan 0.000 0.458 9 Q N -0.613 119.199 119.800 0.019 0.000 2.378 9 Q HA 0.077 4.417 4.340 -0.000 0.000 0.216 9 Q C 0.663 176.670 176.000 0.012 0.000 0.892 9 Q CA -0.056 55.753 55.803 0.011 0.000 0.931 9 Q CB 0.281 29.020 28.738 0.001 0.000 1.086 9 Q HN 0.173 nan 8.270 nan 0.000 0.528 10 I N 2.885 123.465 120.570 0.018 0.000 2.668 10 I HA -0.031 4.139 4.170 -0.000 0.000 0.309 10 I C 1.381 177.513 176.117 0.026 0.000 1.195 10 I CA 0.271 61.584 61.300 0.022 0.000 1.919 10 I CB -0.039 37.984 38.000 0.039 0.000 1.551 10 I HN -0.097 nan 8.210 nan 0.000 0.908 11 R N 1.837 122.350 120.500 0.021 0.000 2.236 11 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 11 R C 0.472 176.785 176.300 0.023 0.000 1.036 11 R CA 0.541 56.652 56.100 0.018 0.000 1.001 11 R CB 0.116 30.425 30.300 0.015 0.000 0.896 11 R HN 0.679 nan 8.270 nan 0.000 0.464 12 S N -2.186 113.533 115.700 0.031 0.000 2.607 12 S HA 0.195 4.665 4.470 -0.000 0.000 0.273 12 S C 0.446 175.083 174.600 0.062 0.000 1.148 12 S CA -0.937 57.288 58.200 0.042 0.000 0.833 12 S CB 0.999 64.224 63.200 0.041 0.000 1.130 12 S HN 0.011 nan 8.310 nan 0.000 0.470 13 I N 1.592 122.210 120.570 0.079 0.000 2.916 13 I HA 0.045 4.215 4.170 -0.000 0.000 0.267 13 I C 1.789 178.024 176.117 0.196 0.000 1.263 13 I CA 1.364 62.737 61.300 0.122 0.000 1.471 13 I CB -0.246 37.834 38.000 0.134 0.000 1.089 13 I HN 0.706 nan 8.210 nan 0.000 0.468 14 S N -0.179 115.611 115.700 0.150 0.000 2.470 14 S HA -0.046 4.424 4.470 -0.000 0.000 0.222 14 S C 1.529 176.213 174.600 0.139 0.000 1.024 14 S CA 0.454 58.759 58.200 0.174 0.000 0.931 14 S CB -0.188 63.071 63.200 0.099 0.000 0.791 14 S HN 0.487 nan 8.310 nan 0.000 0.513 15 D N 1.876 122.327 120.400 0.085 0.000 2.097 15 D HA -0.062 4.578 4.640 -0.000 0.000 0.195 15 D C 1.915 178.233 176.300 0.030 0.000 0.989 15 D CA 0.686 54.715 54.000 0.048 0.000 0.827 15 D CB -0.410 40.408 40.800 0.030 0.000 0.966 15 D HN 0.278 nan 8.370 nan 0.000 0.456 16 L N 0.466 121.701 121.223 0.019 0.000 2.013 16 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 16 L C 2.440 179.246 176.870 -0.107 0.000 1.073 16 L CA 1.497 56.297 54.840 -0.067 0.000 0.753 16 L CB -0.242 41.770 42.059 -0.078 0.000 0.890 16 L HN 0.266 nan 8.230 nan 0.000 0.432 17 H N -1.681 117.449 119.070 0.100 0.000 2.436 17 H HA -0.131 4.425 4.556 0.000 0.000 0.294 17 H C 2.188 177.581 175.328 0.108 0.000 1.048 17 H CA 1.093 57.248 56.048 0.178 0.000 1.353 17 H CB 0.223 30.162 29.762 0.296 0.000 1.414 17 H HN 0.342 nan 8.280 nan 0.000 0.536 18 Q N 0.300 120.203 119.800 0.173 0.000 2.124 18 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 18 Q C 2.154 178.161 176.000 0.012 0.000 0.977 18 Q CA 1.731 57.588 55.803 0.090 0.000 0.850 18 Q CB -0.016 28.760 28.738 0.063 0.000 0.901 18 Q HN 0.310 nan 8.270 nan 0.000 0.429 19 T N 0.221 114.761 114.554 -0.023 0.000 2.770 19 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 19 T C 1.441 176.074 174.700 -0.112 0.000 1.039 19 T CA 0.798 62.852 62.100 -0.076 0.000 1.142 19 T CB -0.222 68.578 68.868 -0.112 0.000 0.868 19 T HN 0.093 nan 8.240 nan 0.000 0.435 20 L N 1.448 122.593 121.223 -0.131 0.000 2.042 20 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 20 L C 2.406 179.150 176.870 -0.210 0.000 1.076 20 L CA 1.672 56.419 54.840 -0.155 0.000 0.749 20 L CB -0.885 41.096 42.059 -0.131 0.000 0.893 20 L HN 0.197 nan 8.230 nan 0.000 0.432 21 K N -0.233 120.015 120.400 -0.252 0.000 2.044 21 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 21 K C 2.018 178.523 176.600 -0.159 0.000 1.049 21 K CA 1.832 57.947 56.287 -0.287 0.000 0.927 21 K CB 0.040 32.456 32.500 -0.140 0.000 0.713 21 K HN 0.341 nan 8.250 nan 0.000 0.443 22 K N -0.071 120.270 120.400 -0.099 0.000 2.031 22 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 22 K C 2.031 178.592 176.600 -0.065 0.000 1.049 22 K CA 0.947 57.195 56.287 -0.066 0.000 0.939 22 K CB -0.175 32.297 32.500 -0.048 0.000 0.717 22 K HN 0.118 nan 8.250 nan 0.000 0.438 23 E N 1.475 121.626 120.200 -0.083 0.000 2.058 23 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 23 E C 2.013 178.575 176.600 -0.063 0.000 0.997 23 E CA 1.108 57.459 56.400 -0.080 0.000 0.801 23 E CB -0.133 29.499 29.700 -0.113 0.000 0.746 23 E HN 0.333 nan 8.360 nan 0.000 0.450 24 L N -0.052 121.131 121.223 -0.068 0.000 2.592 24 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 24 L C 0.806 177.676 176.870 0.000 0.000 1.127 24 L CA 0.156 54.977 54.840 -0.031 0.000 0.884 24 L CB -0.188 41.861 42.059 -0.016 0.000 1.065 24 L HN -0.008 nan 8.230 nan 0.000 0.457 25 A N 0.257 123.066 122.820 -0.019 0.000 2.704 25 A HA -0.212 4.108 4.320 -0.000 0.000 0.299 25 A C 0.567 178.203 177.584 0.087 0.000 1.507 25 A CA 0.320 52.377 52.037 0.034 0.000 0.776 25 A CB -1.979 17.069 19.000 0.080 0.000 1.027 25 A HN 0.228 nan 8.150 nan 0.000 0.475 26 L N -0.590 120.552 121.223 -0.135 0.000 2.428 26 L HA 0.256 4.596 4.340 -0.000 0.000 0.266 26 L C -1.360 175.111 176.870 -0.666 0.000 1.269 26 L CA -0.770 53.807 54.840 -0.438 0.000 0.821 26 L CB -0.795 40.913 42.059 -0.584 0.000 1.095 26 L HN 0.287 nan 8.230 nan 0.000 0.559 27 P HA 0.089 nan 4.420 nan 0.000 0.274 27 P C 0.396 177.206 177.300 -0.817 0.000 1.237 27 P CA -0.373 61.901 63.100 -1.377 0.000 0.793 27 P CB 0.418 30.805 31.700 -2.188 0.000 0.977 28 E N 0.688 120.576 120.200 -0.521 0.000 2.219 28 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 28 E C 0.722 177.254 176.600 -0.114 0.000 0.998 28 E CA 1.289 57.578 56.400 -0.186 0.000 0.818 28 E CB -0.222 29.482 29.700 0.007 0.000 0.741 28 E HN 0.582 nan 8.360 nan 0.000 0.477 29 Y N -2.319 117.930 120.300 -0.085 0.000 2.466 29 Y HA 0.116 4.666 4.550 0.000 0.000 0.272 29 Y C 0.139 176.001 175.900 -0.062 0.000 1.169 29 Y CA -0.872 57.187 58.100 -0.068 0.000 1.285 29 Y CB -1.287 37.126 38.460 -0.079 0.000 1.078 29 Y HN -0.080 nan 8.280 nan 0.000 0.523 30 Y N 3.301 123.392 120.300 -0.350 0.000 2.831 30 Y HA 0.047 4.597 4.550 -0.000 0.000 0.378 30 Y C 1.573 177.410 175.900 -0.104 0.000 1.332 30 Y CA 0.028 57.982 58.100 -0.243 0.000 1.693 30 Y CB 0.389 38.702 38.460 -0.244 0.000 1.191 30 Y HN 0.374 nan 8.280 nan 0.000 0.516 31 G N 4.332 112.802 108.800 -0.551 0.000 2.708 31 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.210 31 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.210 31 G C 0.118 174.602 174.900 -0.694 0.000 1.141 31 G CA 0.405 45.220 45.100 -0.474 0.000 0.788 31 G HN 0.904 nan 8.290 nan 0.000 0.531 32 E N -0.598 118.778 120.200 -1.374 0.000 2.240 32 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 32 E C -0.371 175.631 176.600 -0.996 0.000 1.385 32 E CA 0.769 56.515 56.400 -1.090 0.000 0.686 32 E CB -2.168 27.239 29.700 -0.490 0.000 1.125 32 E HN 0.964 nan 8.360 nan 0.000 0.359 33 N N -1.158 117.104 118.700 -0.729 0.000 2.555 33 N HA 0.315 5.055 4.740 -0.000 0.000 0.265 33 N C 0.492 176.002 175.510 0.000 0.000 1.135 33 N CA -1.008 51.860 53.050 -0.304 0.000 0.925 33 N CB 0.893 39.249 38.487 -0.219 0.000 1.662 33 N HN -0.035 nan 8.380 nan 0.000 0.489 34 L N -0.167 121.132 121.223 0.127 0.000 2.137 34 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 34 L C 1.448 178.411 176.870 0.155 0.000 1.085 34 L CA 1.601 56.549 54.840 0.180 0.000 0.760 34 L CB -0.475 41.664 42.059 0.134 0.000 0.893 34 L HN 0.772 nan 8.230 nan 0.000 0.434 35 D N 0.004 120.453 120.400 0.083 0.000 2.117 35 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 35 D C 2.137 178.525 176.300 0.146 0.000 0.982 35 D CA 1.529 55.587 54.000 0.098 0.000 0.828 35 D CB 0.282 41.102 40.800 0.033 0.000 0.967 35 D HN 0.352 nan 8.370 nan 0.000 0.464 36 A N 0.705 123.564 122.820 0.065 0.000 2.014 36 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 36 A C 2.083 179.827 177.584 0.268 0.000 1.163 36 A CA 0.583 52.666 52.037 0.077 0.000 0.652 36 A CB -0.333 18.555 19.000 -0.186 0.000 0.808 36 A HN 0.228 nan 8.150 nan 0.000 0.449 37 L N -1.135 120.286 121.223 0.330 0.000 2.072 37 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 37 L C 2.217 179.178 176.870 0.151 0.000 1.079 37 L CA 1.689 56.708 54.840 0.298 0.000 0.752 37 L CB -0.602 41.609 42.059 0.253 0.000 0.906 37 L HN 0.666 nan 8.230 nan 0.000 0.436 38 W N 0.763 122.075 121.300 0.020 0.000 2.332 38 W HA -0.286 4.373 4.660 -0.000 0.000 0.321 38 W C 1.957 178.502 176.519 0.044 0.000 1.219 38 W CA 2.051 59.399 57.345 0.004 0.000 1.277 38 W CB -0.288 29.180 29.460 0.013 0.000 1.161 38 W HN 0.270 nan 8.180 nan 0.000 0.476 39 D N -0.012 120.501 120.400 0.188 0.000 2.116 39 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 39 D C 2.262 178.570 176.300 0.014 0.000 0.998 39 D CA 1.926 55.981 54.000 0.093 0.000 0.836 39 D CB -0.934 39.966 40.800 0.168 0.000 0.951 39 D HN 0.057 nan 8.370 nan 0.000 0.449 40 C N 0.005 119.333 119.300 0.046 0.000 2.425 40 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 40 C C 2.530 177.524 174.990 0.006 0.000 1.280 40 C CA 0.096 59.140 59.018 0.043 0.000 1.744 40 C CB -0.813 26.927 27.740 0.000 0.000 1.989 40 C HN 0.318 nan 8.230 nan 0.000 0.491 41 L N 1.014 122.177 121.223 -0.099 0.000 2.156 41 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 41 L C 2.570 179.368 176.870 -0.119 0.000 1.095 41 L CA 2.246 57.020 54.840 -0.110 0.000 0.770 41 L CB -1.171 40.724 42.059 -0.274 0.000 0.914 41 L HN 0.496 nan 8.230 nan 0.000 0.439 42 T N -4.422 109.960 114.554 -0.287 0.000 3.278 42 T HA 0.445 4.795 4.350 -0.000 0.000 0.251 42 T C 1.078 175.751 174.700 -0.045 0.000 1.039 42 T CA 0.398 62.361 62.100 -0.228 0.000 0.935 42 T CB 0.144 68.772 68.868 -0.400 0.000 1.034 42 T HN 0.330 nan 8.240 nan 0.000 0.575 43 G N -0.650 108.158 108.800 0.014 0.000 4.094 43 G HA2 0.023 3.983 3.960 -0.000 0.000 0.177 43 G HA3 0.023 3.983 3.960 -0.000 0.000 0.177 43 G C 0.822 175.781 174.900 0.100 0.000 1.135 43 G CA 0.089 45.227 45.100 0.062 0.000 0.922 43 G HN 0.328 nan 8.290 nan 0.000 0.533 44 W N 1.987 123.236 121.300 -0.084 0.000 2.601 44 W HA 0.328 4.988 4.660 -0.000 0.000 0.292 44 W C 0.339 176.758 176.519 -0.167 0.000 1.153 44 W CA 0.770 58.059 57.345 -0.095 0.000 1.448 44 W CB -0.148 29.265 29.460 -0.078 0.000 1.113 44 W HN -0.114 nan 8.180 nan 0.000 0.548 45 V N 3.447 123.391 119.914 0.050 0.000 2.788 45 V HA -0.123 3.997 4.120 -0.000 0.000 0.307 45 V C 0.460 176.230 176.094 -0.540 0.000 1.069 45 V CA 0.684 62.855 62.300 -0.214 0.000 1.173 45 V CB 0.661 32.333 31.823 -0.251 0.000 0.925 45 V HN 0.057 nan 8.190 nan 0.000 0.492 46 E N 4.300 124.214 120.200 -0.476 0.000 2.156 46 E HA 0.303 4.653 4.350 -0.000 0.000 0.279 46 E C -1.686 174.663 176.600 -0.418 0.000 0.965 46 E CA -0.503 55.645 56.400 -0.421 0.000 0.789 46 E CB 1.089 30.641 29.700 -0.247 0.000 1.098 46 E HN 0.563 nan 8.360 nan 0.000 0.397 47 Y N 2.548 122.832 120.300 -0.028 0.000 2.488 47 Y HA 0.391 4.941 4.550 0.000 0.000 0.325 47 Y C -1.663 174.225 175.900 -0.021 0.000 1.204 47 Y CA -2.376 55.715 58.100 -0.016 0.000 1.229 47 Y CB 0.079 38.532 38.460 -0.012 0.000 1.274 47 Y HN 0.500 nan 8.280 nan 0.000 0.493 48 P HA 0.230 nan 4.420 nan 0.000 0.269 48 P C -1.390 176.017 177.300 0.179 0.000 1.215 48 P CA -0.232 62.970 63.100 0.171 0.000 0.780 48 P CB 0.523 32.269 31.700 0.076 0.000 0.898 49 L N 2.883 124.234 121.223 0.215 0.000 2.438 49 L HA 0.601 4.941 4.340 -0.000 0.000 0.270 49 L C -1.373 175.549 176.870 0.086 0.000 0.972 49 L CA -0.854 54.085 54.840 0.165 0.000 0.831 49 L CB 2.166 44.398 42.059 0.289 0.000 1.273 49 L HN 0.190 nan 8.230 nan 0.000 0.405 50 V N 6.667 126.600 119.914 0.032 0.000 2.378 50 V HA 0.604 4.724 4.120 -0.000 0.000 0.288 50 V C -1.297 174.777 176.094 -0.032 0.000 1.016 50 V CA -0.500 61.801 62.300 0.001 0.000 0.840 50 V CB 1.556 33.379 31.823 -0.001 0.000 0.994 50 V HN 0.823 nan 8.190 nan 0.000 0.431 51 L N 5.886 127.070 121.223 -0.064 0.000 2.287 51 L HA 0.657 4.997 4.340 -0.000 0.000 0.287 51 L C -0.154 176.676 176.870 -0.066 0.000 1.022 51 L CA 0.046 54.812 54.840 -0.124 0.000 0.814 51 L CB 1.482 43.375 42.059 -0.276 0.000 1.217 51 L HN 0.888 nan 8.230 nan 0.000 0.420 52 E N 5.414 125.583 120.200 -0.052 0.000 2.092 52 E HA 0.120 4.470 4.350 -0.000 0.000 0.271 52 E C -1.641 175.001 176.600 0.069 0.000 0.919 52 E CA -0.678 55.731 56.400 0.014 0.000 0.760 52 E CB 0.709 30.412 29.700 0.005 0.000 1.106 52 E HN 0.669 nan 8.360 nan 0.000 0.408 53 W N 7.631 128.905 121.300 -0.044 0.000 2.295 53 W HA 0.291 4.951 4.660 0.000 0.000 0.333 53 W C -0.582 175.967 176.519 0.051 0.000 0.990 53 W CA -0.996 56.360 57.345 0.018 0.000 1.453 53 W CB 0.535 30.030 29.460 0.058 0.000 1.263 53 W HN 0.572 nan 8.180 nan 0.000 0.380 54 R N 3.741 124.436 120.500 0.324 0.000 2.438 54 R HA 0.056 4.396 4.340 -0.000 0.000 0.287 54 R C 0.285 176.754 176.300 0.282 0.000 1.077 54 R CA -0.333 55.901 56.100 0.223 0.000 1.034 54 R CB 0.520 30.893 30.300 0.122 0.000 0.993 54 R HN 0.342 nan 8.270 nan 0.000 0.459 55 Q N 1.273 121.190 119.800 0.194 0.000 2.447 55 Q HA -0.218 4.122 4.340 -0.000 0.000 0.348 55 Q C 0.143 176.262 176.000 0.197 0.000 1.421 55 Q CA 0.207 56.105 55.803 0.158 0.000 0.978 55 Q CB -1.492 27.312 28.738 0.111 0.000 1.191 55 Q HN 0.678 nan 8.270 nan 0.000 0.371 56 F N 0.292 120.229 119.950 -0.022 0.000 2.307 56 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 56 F C 1.771 177.480 175.800 -0.151 0.000 1.076 56 F CA 1.756 59.595 58.000 -0.268 0.000 1.383 56 F CB 0.320 38.992 39.000 -0.546 0.000 1.055 56 F HN 0.333 nan 8.300 nan 0.000 0.526 57 E N 0.517 120.703 120.200 -0.022 0.000 2.012 57 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 57 E C 2.165 178.692 176.600 -0.121 0.000 1.007 57 E CA 1.605 57.962 56.400 -0.072 0.000 0.816 57 E CB -0.574 29.124 29.700 -0.003 0.000 0.762 57 E HN 0.344 nan 8.360 nan 0.000 0.451 58 Q N 0.225 119.993 119.800 -0.054 0.000 1.956 58 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 58 Q C 2.290 178.244 176.000 -0.077 0.000 0.998 58 Q CA 2.343 58.122 55.803 -0.040 0.000 0.855 58 Q CB -1.130 27.610 28.738 0.004 0.000 0.928 58 Q HN 0.411 nan 8.270 nan 0.000 0.418 59 S N -0.231 115.436 115.700 -0.055 0.000 2.441 59 S HA -0.268 4.202 4.470 -0.000 0.000 0.242 59 S C 1.752 176.227 174.600 -0.210 0.000 1.018 59 S CA 1.708 59.885 58.200 -0.038 0.000 0.988 59 S CB -0.163 63.163 63.200 0.209 0.000 0.778 59 S HN 0.227 nan 8.310 nan 0.000 0.498 60 K N 2.000 122.164 120.400 -0.394 0.000 2.078 60 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 60 K C 2.531 179.019 176.600 -0.187 0.000 1.043 60 K CA 1.624 57.656 56.287 -0.426 0.000 0.960 60 K CB -0.712 31.457 32.500 -0.552 0.000 0.761 60 K HN 0.738 nan 8.250 nan 0.000 0.448 61 Q N -0.086 119.633 119.800 -0.135 0.000 2.079 61 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 61 Q C 1.043 177.016 176.000 -0.045 0.000 0.974 61 Q CA 0.828 56.588 55.803 -0.071 0.000 0.840 61 Q CB -0.281 28.426 28.738 -0.052 0.000 0.898 61 Q HN 0.116 nan 8.270 nan 0.000 0.430 62 L N 2.665 123.863 121.223 -0.041 0.000 2.801 62 L HA 0.103 4.443 4.340 -0.000 0.000 0.250 62 L C 0.275 177.139 176.870 -0.009 0.000 1.222 62 L CA 1.144 55.973 54.840 -0.018 0.000 1.054 62 L CB -0.839 41.214 42.059 -0.009 0.000 1.330 62 L HN 0.554 nan 8.230 nan 0.000 0.426 63 T N -5.362 109.183 114.554 -0.015 0.000 3.684 63 T HA 0.173 4.523 4.350 -0.000 0.000 0.317 63 T C 0.477 175.181 174.700 0.006 0.000 0.922 63 T CA -0.340 61.763 62.100 0.004 0.000 0.999 63 T CB 0.119 68.993 68.868 0.011 0.000 1.204 63 T HN 0.236 nan 8.240 nan 0.000 0.534 64 E N 2.106 122.304 120.200 -0.003 0.000 2.883 64 E HA -0.271 4.079 4.350 -0.000 0.000 0.271 64 E C 0.494 177.093 176.600 -0.001 0.000 1.049 64 E CA 0.552 56.953 56.400 0.001 0.000 0.817 64 E CB -1.824 27.884 29.700 0.013 0.000 1.407 64 E HN 0.499 nan 8.360 nan 0.000 0.434 65 N N -2.246 116.442 118.700 -0.020 0.000 2.850 65 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 65 N C 0.752 176.266 175.510 0.006 0.000 1.060 65 N CA 1.109 54.144 53.050 -0.025 0.000 0.825 65 N CB -1.254 37.228 38.487 -0.007 0.000 1.132 65 N HN 0.577 nan 8.380 nan 0.000 0.564 66 G N -0.827 107.988 108.800 0.024 0.000 2.920 66 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 66 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 66 G C 1.399 176.364 174.900 0.108 0.000 1.159 66 G CA 0.944 46.086 45.100 0.070 0.000 0.784 66 G HN 0.483 nan 8.290 nan 0.000 0.535 67 A N 0.507 123.367 122.820 0.065 0.000 2.030 67 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 67 A C 1.975 179.699 177.584 0.233 0.000 1.164 67 A CA 1.447 53.576 52.037 0.153 0.000 0.697 67 A CB -0.040 18.908 19.000 -0.087 0.000 0.827 67 A HN 0.325 nan 8.150 nan 0.000 0.457 68 E N 0.875 121.171 120.200 0.161 0.000 2.204 68 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 68 E C 1.989 178.706 176.600 0.196 0.000 0.989 68 E CA 1.559 58.096 56.400 0.229 0.000 0.824 68 E CB -0.152 29.637 29.700 0.147 0.000 0.756 68 E HN 0.620 nan 8.360 nan 0.000 0.477 69 S N -0.829 114.978 115.700 0.178 0.000 2.377 69 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 69 S C 2.114 176.845 174.600 0.218 0.000 1.030 69 S CA 0.774 59.070 58.200 0.160 0.000 0.970 69 S CB -0.454 62.823 63.200 0.129 0.000 0.830 69 S HN 0.117 nan 8.310 nan 0.000 0.473 70 V N 2.494 122.580 119.914 0.286 0.000 2.255 70 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 70 V C 2.407 178.807 176.094 0.509 0.000 1.051 70 V CA 1.908 64.427 62.300 0.364 0.000 1.018 70 V CB -0.779 31.304 31.823 0.434 0.000 0.641 70 V HN 0.435 nan 8.190 nan 0.000 0.445 71 L N 0.087 121.651 121.223 0.569 0.000 2.127 71 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 71 L C 2.326 179.404 176.870 0.347 0.000 1.089 71 L CA 2.324 57.469 54.840 0.509 0.000 0.757 71 L CB -0.832 41.313 42.059 0.143 0.000 0.899 71 L HN 0.408 nan 8.230 nan 0.000 0.434 72 Q N -1.220 118.726 119.800 0.244 0.000 2.230 72 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 72 Q C 2.015 178.134 176.000 0.198 0.000 0.963 72 Q CA 1.622 57.529 55.803 0.174 0.000 0.866 72 Q CB -0.184 28.624 28.738 0.117 0.000 0.931 72 Q HN 0.439 nan 8.270 nan 0.000 0.452 73 V N -0.039 120.001 119.914 0.211 0.000 2.358 73 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 73 V C 1.642 177.851 176.094 0.191 0.000 1.047 73 V CA 1.585 64.011 62.300 0.211 0.000 1.035 73 V CB -0.558 31.334 31.823 0.115 0.000 0.658 73 V HN 0.327 nan 8.190 nan 0.000 0.452 74 F N 0.296 120.389 119.950 0.237 0.000 2.146 74 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 74 F C 2.570 178.451 175.800 0.136 0.000 1.096 74 F CA 1.286 59.391 58.000 0.175 0.000 1.275 74 F CB -0.458 38.646 39.000 0.174 0.000 1.008 74 F HN -0.025 nan 8.300 nan 0.000 0.480 75 R N 0.219 120.906 120.500 0.312 0.000 2.241 75 R HA -0.102 4.238 4.340 -0.000 0.000 0.224 75 R C 1.800 178.202 176.300 0.170 0.000 1.101 75 R CA 0.793 57.004 56.100 0.185 0.000 0.995 75 R CB -0.378 29.999 30.300 0.128 0.000 0.870 75 R HN 0.324 nan 8.270 nan 0.000 0.463 76 E N 0.336 120.678 120.200 0.236 0.000 2.102 76 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 76 E C 1.926 178.726 176.600 0.332 0.000 0.971 76 E CA 0.806 57.380 56.400 0.290 0.000 0.821 76 E CB -0.064 29.855 29.700 0.365 0.000 0.777 76 E HN 0.175 nan 8.360 nan 0.000 0.460 77 A N 1.804 124.781 122.820 0.261 0.000 1.865 77 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 77 A C 2.161 179.738 177.584 -0.012 0.000 1.191 77 A CA 1.971 53.994 52.037 -0.024 0.000 0.623 77 A CB -0.478 18.432 19.000 -0.150 0.000 0.826 77 A HN 0.132 nan 8.150 nan 0.000 0.444 78 K N -0.611 119.804 120.400 0.024 0.000 2.059 78 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 78 K C 2.279 178.882 176.600 0.005 0.000 1.050 78 K CA 1.427 57.706 56.287 -0.014 0.000 0.927 78 K CB -0.372 32.145 32.500 0.029 0.000 0.714 78 K HN 0.450 nan 8.250 nan 0.000 0.447 79 A N 1.198 124.053 122.820 0.058 0.000 1.851 79 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 79 A C 1.972 179.592 177.584 0.060 0.000 1.195 79 A CA 2.051 54.124 52.037 0.061 0.000 0.622 79 A CB -0.724 18.328 19.000 0.088 0.000 0.831 79 A HN 0.327 nan 8.150 nan 0.000 0.444 80 E N -1.561 118.700 120.200 0.101 0.000 2.171 80 E HA 0.023 4.373 4.350 -0.000 0.000 0.197 80 E C 1.502 178.121 176.600 0.030 0.000 0.997 80 E CA 1.705 58.163 56.400 0.096 0.000 0.810 80 E CB -0.203 29.598 29.700 0.168 0.000 0.738 80 E HN 0.732 nan 8.360 nan 0.000 0.467 81 G N -1.893 106.898 108.800 -0.016 0.000 3.685 81 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.215 81 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.215 81 G C 0.207 175.024 174.900 -0.138 0.000 0.987 81 G CA -0.149 44.919 45.100 -0.054 0.000 0.884 81 G HN 0.465 nan 8.290 nan 0.000 0.406 82 A N 1.118 123.799 122.820 -0.232 0.000 2.616 82 A HA 0.302 4.622 4.320 -0.000 0.000 0.234 82 A C 0.366 177.653 177.584 -0.494 0.000 1.024 82 A CA 1.215 52.927 52.037 -0.542 0.000 0.758 82 A CB 0.038 18.617 19.000 -0.701 0.000 0.939 82 A HN 0.360 nan 8.150 nan 0.000 0.510 83 D N 2.570 122.613 120.400 -0.594 0.000 2.517 83 D HA 0.372 5.012 4.640 -0.000 0.000 0.220 83 D C -0.436 175.733 176.300 -0.219 0.000 1.158 83 D CA 0.191 54.025 54.000 -0.278 0.000 0.992 83 D CB -0.314 40.414 40.800 -0.119 0.000 1.058 83 D HN 0.408 nan 8.370 nan 0.000 0.516 84 I N 1.274 121.748 120.570 -0.159 0.000 2.530 84 I HA 0.246 4.416 4.170 -0.000 0.000 0.297 84 I C 0.226 176.339 176.117 -0.006 0.000 1.011 84 I CA -0.687 60.594 61.300 -0.031 0.000 1.107 84 I CB 2.396 40.413 38.000 0.029 0.000 1.285 84 I HN -0.050 nan 8.210 nan 0.000 0.436 85 T N 6.318 120.878 114.554 0.009 0.000 2.841 85 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 85 T C -0.434 174.260 174.700 -0.010 0.000 0.991 85 T CA -0.308 61.791 62.100 -0.002 0.000 0.966 85 T CB 1.143 70.010 68.868 -0.002 0.000 0.962 85 T HN 0.259 nan 8.240 nan 0.000 0.438 86 I N 4.057 124.619 120.570 -0.013 0.000 2.411 86 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 86 I C -0.646 175.457 176.117 -0.022 0.000 1.012 86 I CA -0.669 60.618 61.300 -0.022 0.000 1.119 86 I CB 1.406 39.395 38.000 -0.020 0.000 1.261 86 I HN 0.498 nan 8.210 nan 0.000 0.448 87 I N 7.161 127.726 120.570 -0.008 0.000 2.306 87 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 87 I C -0.491 175.636 176.117 0.017 0.000 1.036 87 I CA -0.413 60.886 61.300 -0.002 0.000 1.221 87 I CB 0.841 38.845 38.000 0.007 0.000 1.385 87 I HN 0.337 nan 8.210 nan 0.000 0.472 88 L N 7.177 128.382 121.223 -0.029 0.000 2.389 88 L HA 0.283 4.623 4.340 -0.000 0.000 0.265 88 L C 0.729 177.598 176.870 -0.001 0.000 1.167 88 L CA 0.143 54.953 54.840 -0.051 0.000 1.045 88 L CB -0.677 41.263 42.059 -0.199 0.000 1.351 88 L HN 0.662 nan 8.230 nan 0.000 0.419 89 S N 0.000 115.734 115.700 0.056 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.231 58.200 0.053 0.000 1.107 89 S CB 0.000 63.230 63.200 0.050 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517