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 1x1x_1_E DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFRAAKAE 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 -0.004 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 2 K N -0.258 120.136 120.400 -0.009 0.000 2.653 2 K HA 0.657 4.977 4.320 0.000 0.000 0.274 2 K C -2.089 174.497 176.600 -0.023 0.000 0.974 2 K CA -0.235 56.046 56.287 -0.011 0.000 0.868 2 K CB 1.571 34.066 32.500 -0.008 0.000 1.408 2 K HN 0.489 nan 8.250 nan 0.000 0.397 3 A N 2.725 125.525 122.820 -0.033 0.000 2.276 3 A HA 0.590 4.910 4.320 0.000 0.000 0.316 3 A C -0.931 176.604 177.584 -0.082 0.000 1.229 3 A CA -0.589 51.413 52.037 -0.058 0.000 0.851 3 A CB 1.071 20.034 19.000 -0.062 0.000 1.165 3 A HN 0.300 nan 8.150 nan 0.000 0.513 4 V N 4.653 124.516 119.914 -0.085 0.000 2.384 4 V HA 0.278 4.398 4.120 0.000 0.000 0.287 4 V C -0.455 175.549 176.094 -0.150 0.000 1.020 4 V CA -0.460 61.785 62.300 -0.091 0.000 0.850 4 V CB 1.308 33.102 31.823 -0.049 0.000 0.987 4 V HN 0.699 nan 8.190 nan 0.000 0.436 5 I N 4.486 124.911 120.570 -0.241 0.000 2.310 5 I HA 0.247 4.417 4.170 0.000 0.000 0.287 5 I C 0.616 176.578 176.117 -0.258 0.000 1.073 5 I CA -0.306 60.749 61.300 -0.407 0.000 1.216 5 I CB 0.612 38.041 38.000 -0.952 0.000 1.415 5 I HN 0.558 nan 8.210 nan 0.000 0.480 6 N N 5.052 123.679 118.700 -0.122 0.000 2.410 6 N HA 0.016 4.756 4.740 0.000 0.000 0.281 6 N C 1.431 176.964 175.510 0.038 0.000 1.241 6 N CA 0.232 53.275 53.050 -0.011 0.000 0.998 6 N CB 1.045 39.525 38.487 -0.012 0.000 1.376 6 N HN 0.775 nan 8.380 nan 0.000 0.490 7 G N 2.478 111.392 108.800 0.189 0.000 2.475 7 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 7 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 7 G C 1.153 176.144 174.900 0.150 0.000 1.125 7 G CA 0.543 45.840 45.100 0.327 0.000 0.755 7 G HN 0.670 nan 8.290 nan 0.000 0.565 8 E N -0.396 119.863 120.200 0.098 0.000 2.153 8 E HA -0.143 4.208 4.350 0.000 0.000 0.194 8 E C 2.240 178.862 176.600 0.036 0.000 0.988 8 E CA 0.810 57.242 56.400 0.053 0.000 0.811 8 E CB 0.017 29.742 29.700 0.042 0.000 0.746 8 E HN 0.395 nan 8.360 nan 0.000 0.466 9 Q N -0.182 119.637 119.800 0.031 0.000 2.360 9 Q HA 0.135 4.475 4.340 0.000 0.000 0.202 9 Q C -0.636 175.371 176.000 0.012 0.000 0.915 9 Q CA 0.025 55.837 55.803 0.015 0.000 0.943 9 Q CB 0.459 29.199 28.738 0.003 0.000 1.064 9 Q HN 0.160 nan 8.270 nan 0.000 0.511 10 I N 1.047 121.633 120.570 0.026 0.000 2.347 10 I HA 0.025 4.195 4.170 0.000 0.000 0.294 10 I C 0.965 177.097 176.117 0.025 0.000 1.090 10 I CA 0.379 61.693 61.300 0.024 0.000 1.314 10 I CB 0.662 38.693 38.000 0.053 0.000 1.423 10 I HN 0.105 nan 8.210 nan 0.000 0.503 11 R N 3.049 123.560 120.500 0.018 0.000 2.075 11 R HA -0.046 4.294 4.340 0.000 0.000 0.230 11 R C 0.719 177.032 176.300 0.021 0.000 1.140 11 R CA 1.531 57.641 56.100 0.017 0.000 0.928 11 R CB -0.378 29.932 30.300 0.016 0.000 0.834 11 R HN 0.714 nan 8.270 nan 0.000 0.429 12 S N -1.442 114.275 115.700 0.028 0.000 2.811 12 S HA 0.278 4.748 4.470 0.000 0.000 0.311 12 S C 0.816 175.444 174.600 0.046 0.000 1.152 12 S CA -0.964 57.257 58.200 0.035 0.000 0.864 12 S CB 1.231 64.453 63.200 0.037 0.000 1.226 12 S HN 0.202 nan 8.310 nan 0.000 0.541 13 I N 0.904 121.509 120.570 0.059 0.000 2.353 13 I HA -0.085 4.085 4.170 0.000 0.000 0.248 13 I C 2.444 178.626 176.117 0.110 0.000 1.119 13 I CA 1.583 62.923 61.300 0.066 0.000 1.417 13 I CB -0.298 37.760 38.000 0.097 0.000 1.078 13 I HN 0.817 nan 8.210 nan 0.000 0.421 14 S N 0.618 116.399 115.700 0.135 0.000 2.383 14 S HA -0.305 4.165 4.470 0.000 0.000 0.229 14 S C 1.785 176.463 174.600 0.131 0.000 1.030 14 S CA 2.235 60.531 58.200 0.161 0.000 1.002 14 S CB -0.463 62.793 63.200 0.092 0.000 0.829 14 S HN 0.687 nan 8.310 nan 0.000 0.467 15 D N 0.058 120.504 120.400 0.076 0.000 2.219 15 D HA -0.056 4.584 4.640 0.000 0.000 0.205 15 D C 1.812 178.131 176.300 0.031 0.000 0.970 15 D CA 0.708 54.738 54.000 0.050 0.000 0.851 15 D CB -0.301 40.516 40.800 0.030 0.000 0.943 15 D HN 0.393 nan 8.370 nan 0.000 0.488 16 L N 0.147 121.376 121.223 0.010 0.000 2.072 16 L HA -0.083 4.257 4.340 0.000 0.000 0.205 16 L C 2.054 178.897 176.870 -0.046 0.000 1.079 16 L CA 1.777 56.580 54.840 -0.062 0.000 0.752 16 L CB -0.880 41.127 42.059 -0.087 0.000 0.906 16 L HN 0.180 nan 8.230 nan 0.000 0.436 17 H N -0.293 118.849 119.070 0.120 0.000 2.353 17 H HA -0.115 4.441 4.556 0.000 0.000 0.300 17 H C 2.150 177.595 175.328 0.195 0.000 1.090 17 H CA 1.832 58.012 56.048 0.220 0.000 1.327 17 H CB -0.026 29.866 29.762 0.217 0.000 1.383 17 H HN 0.560 nan 8.280 nan 0.000 0.508 18 Q N -0.339 119.597 119.800 0.226 0.000 2.124 18 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 18 Q C 2.147 178.181 176.000 0.056 0.000 0.977 18 Q CA 1.677 57.561 55.803 0.134 0.000 0.850 18 Q CB -0.018 28.772 28.738 0.086 0.000 0.901 18 Q HN 0.356 nan 8.270 nan 0.000 0.429 19 T N 1.500 116.066 114.554 0.019 0.000 2.812 19 T HA -0.048 4.302 4.350 0.000 0.000 0.264 19 T C 1.913 176.577 174.700 -0.060 0.000 1.042 19 T CA 0.734 62.810 62.100 -0.039 0.000 1.140 19 T CB -0.146 68.671 68.868 -0.085 0.000 0.870 19 T HN 0.158 nan 8.240 nan 0.000 0.445 20 L N 0.889 122.084 121.223 -0.047 0.000 2.083 20 L HA -0.113 4.227 4.340 0.000 0.000 0.209 20 L C 2.684 179.475 176.870 -0.132 0.000 1.083 20 L CA 1.378 56.184 54.840 -0.056 0.000 0.752 20 L CB -0.520 41.554 42.059 0.026 0.000 0.899 20 L HN 0.240 nan 8.230 nan 0.000 0.433 21 K N 0.282 120.592 120.400 -0.150 0.000 2.009 21 K HA -0.209 4.111 4.320 0.000 0.000 0.210 21 K C 2.205 178.720 176.600 -0.141 0.000 1.049 21 K CA 1.377 57.518 56.287 -0.244 0.000 0.929 21 K CB 0.145 32.602 32.500 -0.073 0.000 0.714 21 K HN 0.084 nan 8.250 nan 0.000 0.440 22 K N 0.609 120.965 120.400 -0.074 0.000 2.076 22 K HA -0.057 4.263 4.320 0.000 0.000 0.204 22 K C 2.018 178.585 176.600 -0.055 0.000 1.051 22 K CA 1.007 57.262 56.287 -0.053 0.000 0.949 22 K CB -0.155 32.325 32.500 -0.033 0.000 0.726 22 K HN 0.231 nan 8.250 nan 0.000 0.443 23 E N 0.775 120.938 120.200 -0.062 0.000 2.204 23 E HA -0.061 4.289 4.350 0.000 0.000 0.195 23 E C 1.678 178.250 176.600 -0.048 0.000 0.990 23 E CA 0.750 57.115 56.400 -0.059 0.000 0.821 23 E CB 0.128 29.781 29.700 -0.079 0.000 0.750 23 E HN 0.283 nan 8.360 nan 0.000 0.477 24 L N -0.634 120.556 121.223 -0.056 0.000 2.808 24 L HA 0.342 4.682 4.340 0.000 0.000 0.246 24 L C 0.518 177.367 176.870 -0.034 0.000 1.153 24 L CA -0.002 54.815 54.840 -0.037 0.000 0.956 24 L CB 0.229 42.274 42.059 -0.022 0.000 1.270 24 L HN -0.086 nan 8.230 nan 0.000 0.528 25 A N 1.039 123.833 122.820 -0.043 0.000 2.739 25 A HA -0.199 4.121 4.320 0.000 0.000 0.296 25 A C 0.395 177.995 177.584 0.028 0.000 1.488 25 A CA 0.463 52.501 52.037 0.001 0.000 0.746 25 A CB -2.328 16.693 19.000 0.035 0.000 1.047 25 A HN 0.352 nan 8.150 nan 0.000 0.477 26 L N 0.359 121.476 121.223 -0.177 0.000 2.472 26 L HA 0.323 4.663 4.340 0.000 0.000 0.260 26 L C -1.120 175.419 176.870 -0.552 0.000 1.209 26 L CA -1.700 52.874 54.840 -0.443 0.000 0.817 26 L CB -0.020 41.578 42.059 -0.770 0.000 1.106 26 L HN 0.347 nan 8.230 nan 0.000 0.479 27 P HA -0.027 nan 4.420 nan 0.000 0.268 27 P C -0.078 176.775 177.300 -0.744 0.000 1.208 27 P CA -0.127 62.140 63.100 -1.387 0.000 0.777 27 P CB 0.687 30.731 31.700 -2.760 0.000 0.875 28 E N 1.560 121.468 120.200 -0.486 0.000 2.153 28 E HA -0.175 4.175 4.350 0.000 0.000 0.194 28 E C 1.540 178.055 176.600 -0.142 0.000 0.988 28 E CA 1.593 57.871 56.400 -0.204 0.000 0.811 28 E CB -0.583 29.077 29.700 -0.067 0.000 0.746 28 E HN 0.661 nan 8.360 nan 0.000 0.466 29 Y N -1.395 118.848 120.300 -0.095 0.000 2.490 29 Y HA 0.102 4.652 4.550 0.000 0.000 0.281 29 Y C 0.448 176.298 175.900 -0.083 0.000 1.174 29 Y CA -1.340 56.711 58.100 -0.081 0.000 1.295 29 Y CB -1.401 37.008 38.460 -0.085 0.000 1.062 29 Y HN -0.165 nan 8.280 nan 0.000 0.522 30 Y N 2.924 123.072 120.300 -0.253 0.000 2.996 30 Y HA 0.071 4.621 4.550 0.000 0.000 0.347 30 Y C 1.596 177.458 175.900 -0.063 0.000 1.276 30 Y CA 0.324 58.311 58.100 -0.188 0.000 1.601 30 Y CB 0.749 39.056 38.460 -0.254 0.000 1.193 30 Y HN 0.349 nan 8.280 nan 0.000 0.582 31 G N 3.846 112.355 108.800 -0.486 0.000 2.679 31 G HA2 -0.106 3.854 3.960 0.000 0.000 0.212 31 G HA3 -0.106 3.854 3.960 0.000 0.000 0.212 31 G C 0.191 174.633 174.900 -0.765 0.000 1.137 31 G CA 0.399 45.207 45.100 -0.487 0.000 0.787 31 G HN 0.915 nan 8.290 nan 0.000 0.534 32 E N -0.382 118.886 120.200 -1.553 0.000 2.228 32 E HA -0.245 4.105 4.350 0.000 0.000 0.213 32 E C -0.226 175.634 176.600 -1.234 0.000 1.282 32 E CA 0.705 56.337 56.400 -1.280 0.000 0.707 32 E CB -1.844 27.540 29.700 -0.526 0.000 1.150 32 E HN 0.867 nan 8.360 nan 0.000 0.362 33 N N -1.844 116.238 118.700 -1.029 0.000 2.934 33 N HA 0.366 5.106 4.740 0.000 0.000 0.253 33 N C 0.305 175.748 175.510 -0.111 0.000 1.466 33 N CA -0.984 51.759 53.050 -0.512 0.000 0.858 33 N CB 0.399 38.726 38.487 -0.266 0.000 1.459 33 N HN -0.061 nan 8.380 nan 0.000 0.532 34 L N -0.556 120.722 121.223 0.091 0.000 2.131 34 L HA -0.082 4.258 4.340 0.000 0.000 0.210 34 L C 0.870 177.833 176.870 0.154 0.000 1.092 34 L CA 1.291 56.240 54.840 0.182 0.000 0.759 34 L CB -0.439 41.710 42.059 0.151 0.000 0.903 34 L HN 0.638 nan 8.230 nan 0.000 0.435 35 D N 0.293 120.742 120.400 0.081 0.000 2.149 35 D HA -0.103 4.537 4.640 0.000 0.000 0.201 35 D C 2.239 178.638 176.300 0.166 0.000 0.972 35 D CA 1.419 55.485 54.000 0.110 0.000 0.835 35 D CB 0.172 40.997 40.800 0.041 0.000 0.966 35 D HN 0.313 nan 8.370 nan 0.000 0.476 36 A N 1.073 123.937 122.820 0.072 0.000 1.930 36 A HA -0.114 4.206 4.320 0.000 0.000 0.217 36 A C 2.172 179.921 177.584 0.273 0.000 1.175 36 A CA 0.740 52.830 52.037 0.088 0.000 0.627 36 A CB -0.596 18.291 19.000 -0.188 0.000 0.815 36 A HN 0.204 nan 8.150 nan 0.000 0.443 37 L N -0.661 120.758 121.223 0.326 0.000 2.046 37 L HA -0.138 4.202 4.340 0.000 0.000 0.208 37 L C 2.284 179.249 176.870 0.158 0.000 1.077 37 L CA 2.116 57.142 54.840 0.310 0.000 0.747 37 L CB -0.630 41.611 42.059 0.305 0.000 0.896 37 L HN 0.708 nan 8.230 nan 0.000 0.432 38 W N 0.562 121.882 121.300 0.034 0.000 2.354 38 W HA -0.282 4.378 4.660 0.000 0.000 0.315 38 W C 2.104 178.648 176.519 0.042 0.000 1.206 38 W CA 1.902 59.254 57.345 0.012 0.000 1.290 38 W CB -0.522 28.953 29.460 0.026 0.000 1.152 38 W HN 0.413 nan 8.180 nan 0.000 0.489 39 D N 0.587 121.056 120.400 0.115 0.000 2.133 39 D HA -0.204 4.436 4.640 0.000 0.000 0.195 39 D C 2.348 178.640 176.300 -0.013 0.000 0.997 39 D CA 2.761 56.775 54.000 0.024 0.000 0.840 39 D CB -0.466 40.429 40.800 0.159 0.000 0.947 39 D HN 0.088 nan 8.370 nan 0.000 0.452 40 A N -0.211 122.623 122.820 0.024 0.000 1.930 40 A HA -0.026 4.294 4.320 0.000 0.000 0.217 40 A C 2.347 179.916 177.584 -0.026 0.000 1.175 40 A CA 0.825 52.869 52.037 0.011 0.000 0.627 40 A CB -0.648 18.285 19.000 -0.111 0.000 0.815 40 A HN 0.368 nan 8.150 nan 0.000 0.443 41 L N -0.201 120.944 121.223 -0.130 0.000 2.291 41 L HA -0.075 4.265 4.340 0.000 0.000 0.214 41 L C 2.465 179.261 176.870 -0.125 0.000 1.120 41 L CA 1.617 56.367 54.840 -0.150 0.000 0.799 41 L CB -0.344 41.561 42.059 -0.256 0.000 0.925 41 L HN 0.654 nan 8.230 nan 0.000 0.446 42 T N -5.345 109.040 114.554 -0.283 0.000 3.001 42 T HA 0.191 4.541 4.350 0.000 0.000 0.251 42 T C 1.119 175.771 174.700 -0.079 0.000 1.040 42 T CA 0.473 62.411 62.100 -0.269 0.000 0.985 42 T CB 0.732 69.171 68.868 -0.714 0.000 1.011 42 T HN 0.225 nan 8.240 nan 0.000 0.509 43 G N -0.468 108.318 108.800 -0.024 0.000 5.084 43 G HA2 0.410 4.370 3.960 0.000 0.000 0.241 43 G HA3 0.410 4.370 3.960 0.000 0.000 0.241 43 G C -0.105 174.901 174.900 0.177 0.000 0.918 43 G CA -0.323 44.815 45.100 0.063 0.000 0.754 43 G HN 0.328 nan 8.290 nan 0.000 0.478 44 W N 0.321 121.548 121.300 -0.123 0.000 5.420 44 W HA 0.094 4.754 4.660 0.000 0.000 0.158 44 W C 0.101 176.487 176.519 -0.223 0.000 1.406 44 W CA 0.948 58.214 57.345 -0.132 0.000 1.857 44 W CB -0.029 29.372 29.460 -0.099 0.000 0.541 44 W HN 0.282 nan 8.180 nan 0.000 1.113 45 V N 2.367 122.287 119.914 0.011 0.000 3.032 45 V HA 0.175 4.295 4.120 0.000 0.000 0.307 45 V C 0.148 175.915 176.094 -0.545 0.000 1.097 45 V CA 0.084 62.271 62.300 -0.188 0.000 1.191 45 V CB 0.590 32.309 31.823 -0.175 0.000 0.964 45 V HN 0.219 nan 8.190 nan 0.000 0.494 46 E N 1.971 121.929 120.200 -0.404 0.000 2.331 46 E HA 0.400 4.750 4.350 0.000 0.000 0.272 46 E C -1.427 174.938 176.600 -0.393 0.000 1.036 46 E CA -0.612 55.558 56.400 -0.382 0.000 0.864 46 E CB 0.786 30.368 29.700 -0.196 0.000 1.035 46 E HN 0.751 nan 8.360 nan 0.000 0.408 47 Y N 2.633 122.917 120.300 -0.026 0.000 2.487 47 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 47 Y C -1.675 174.217 175.900 -0.013 0.000 1.076 47 Y CA -2.446 55.647 58.100 -0.012 0.000 1.115 47 Y CB 0.606 39.057 38.460 -0.015 0.000 1.235 47 Y HN 0.501 nan 8.280 nan 0.000 0.468 48 P HA 0.242 nan 4.420 nan 0.000 0.275 48 P C -1.426 175.971 177.300 0.161 0.000 1.228 48 P CA -0.308 62.901 63.100 0.182 0.000 0.786 48 P CB 1.503 33.258 31.700 0.092 0.000 0.927 49 L N 3.279 124.624 121.223 0.204 0.000 2.333 49 L HA 0.401 4.741 4.340 0.000 0.000 0.280 49 L C -1.057 175.883 176.870 0.116 0.000 1.004 49 L CA -0.770 54.163 54.840 0.155 0.000 0.820 49 L CB 1.647 43.836 42.059 0.216 0.000 1.247 49 L HN 0.090 nan 8.230 nan 0.000 0.416 50 V N 6.392 126.346 119.914 0.067 0.000 2.378 50 V HA 0.458 4.578 4.120 0.000 0.000 0.288 50 V C -0.535 175.559 176.094 0.001 0.000 1.016 50 V CA -0.523 61.798 62.300 0.035 0.000 0.840 50 V CB 1.400 33.236 31.823 0.021 0.000 0.994 50 V HN 0.682 nan 8.190 nan 0.000 0.431 51 L N 4.733 125.937 121.223 -0.032 0.000 2.298 51 L HA 0.589 4.929 4.340 0.000 0.000 0.284 51 L C -0.138 176.684 176.870 -0.081 0.000 1.013 51 L CA 0.073 54.842 54.840 -0.118 0.000 0.824 51 L CB 1.491 43.357 42.059 -0.322 0.000 1.221 51 L HN 0.788 nan 8.230 nan 0.000 0.418 52 E N 5.233 125.398 120.200 -0.057 0.000 2.092 52 E HA 0.120 4.470 4.350 0.000 0.000 0.271 52 E C -1.643 174.991 176.600 0.056 0.000 0.919 52 E CA -0.663 55.740 56.400 0.005 0.000 0.760 52 E CB 0.699 30.402 29.700 0.005 0.000 1.106 52 E HN 0.658 nan 8.360 nan 0.000 0.408 53 W N 7.178 128.435 121.300 -0.073 0.000 2.289 53 W HA 0.300 4.960 4.660 0.000 0.000 0.342 53 W C -0.459 176.084 176.519 0.040 0.000 0.958 53 W CA -1.099 56.239 57.345 -0.011 0.000 1.492 53 W CB 0.492 29.960 29.460 0.013 0.000 1.336 53 W HN 0.575 nan 8.180 nan 0.000 0.371 54 R N 3.556 124.273 120.500 0.362 0.000 2.490 54 R HA 0.055 4.395 4.340 0.000 0.000 0.280 54 R C 0.760 177.248 176.300 0.314 0.000 1.077 54 R CA 0.314 56.565 56.100 0.251 0.000 1.065 54 R CB 0.471 30.850 30.300 0.131 0.000 1.003 54 R HN 0.587 nan 8.270 nan 0.000 0.470 55 Q N 2.663 122.584 119.800 0.201 0.000 2.451 55 Q HA -0.288 4.052 4.340 0.000 0.000 0.305 55 Q C 0.170 176.266 176.000 0.160 0.000 1.345 55 Q CA 0.542 56.436 55.803 0.151 0.000 0.854 55 Q CB -1.199 27.606 28.738 0.111 0.000 1.162 55 Q HN 0.698 nan 8.270 nan 0.000 0.440 56 F N 1.201 121.123 119.950 -0.047 0.000 2.115 56 F HA -0.276 4.251 4.527 0.000 0.000 0.300 56 F C 2.099 177.767 175.800 -0.221 0.000 1.092 56 F CA 2.330 60.120 58.000 -0.350 0.000 1.245 56 F CB 0.176 38.855 39.000 -0.535 0.000 0.995 56 F HN 0.208 nan 8.300 nan 0.000 0.481 57 E N 0.099 120.216 120.200 -0.139 0.000 2.118 57 E HA -0.213 4.137 4.350 0.000 0.000 0.195 57 E C 2.216 178.706 176.600 -0.183 0.000 0.992 57 E CA 1.102 57.392 56.400 -0.184 0.000 0.804 57 E CB -0.304 29.370 29.700 -0.043 0.000 0.741 57 E HN 0.551 nan 8.360 nan 0.000 0.458 58 Q N 0.107 119.848 119.800 -0.099 0.000 1.993 58 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 58 Q C 2.303 178.254 176.000 -0.082 0.000 0.984 58 Q CA 1.842 57.611 55.803 -0.057 0.000 0.837 58 Q CB -0.609 28.130 28.738 0.001 0.000 0.902 58 Q HN 0.310 nan 8.270 nan 0.000 0.423 59 S N 0.356 116.012 115.700 -0.074 0.000 2.474 59 S HA -0.103 4.367 4.470 0.000 0.000 0.235 59 S C 1.814 176.297 174.600 -0.195 0.000 0.997 59 S CA 1.192 59.368 58.200 -0.040 0.000 0.949 59 S CB -0.068 63.245 63.200 0.189 0.000 0.766 59 S HN 0.261 nan 8.310 nan 0.000 0.517 60 K N 1.049 121.197 120.400 -0.421 0.000 2.062 60 K HA -0.007 4.313 4.320 0.000 0.000 0.205 60 K C 2.392 178.858 176.600 -0.222 0.000 1.051 60 K CA 1.144 57.145 56.287 -0.477 0.000 0.941 60 K CB -0.108 31.983 32.500 -0.682 0.000 0.719 60 K HN 0.483 nan 8.250 nan 0.000 0.440 61 Q N -0.022 119.682 119.800 -0.161 0.000 2.163 61 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 61 Q C 2.000 177.963 176.000 -0.060 0.000 0.954 61 Q CA 0.449 56.199 55.803 -0.090 0.000 0.851 61 Q CB 0.096 28.793 28.738 -0.068 0.000 0.928 61 Q HN 0.152 nan 8.270 nan 0.000 0.459 62 L N 1.055 122.244 121.223 -0.056 0.000 2.079 62 L HA -0.104 4.236 4.340 0.000 0.000 0.210 62 L C 1.314 178.173 176.870 -0.018 0.000 1.081 62 L CA 1.550 56.374 54.840 -0.027 0.000 0.752 62 L CB -0.575 41.477 42.059 -0.013 0.000 0.896 62 L HN 0.238 nan 8.230 nan 0.000 0.433 63 T N -4.620 109.917 114.554 -0.028 0.000 2.895 63 T HA 0.282 4.632 4.350 0.000 0.000 0.283 63 T C 0.933 175.621 174.700 -0.020 0.000 1.014 63 T CA -0.716 61.378 62.100 -0.010 0.000 1.037 63 T CB 1.441 70.314 68.868 0.009 0.000 1.006 63 T HN 0.231 nan 8.240 nan 0.000 0.468 64 E N 2.269 122.467 120.200 -0.003 0.000 2.028 64 E HA -0.246 4.104 4.350 0.000 0.000 0.217 64 E C 1.298 177.892 176.600 -0.010 0.000 1.039 64 E CA 1.929 58.327 56.400 -0.003 0.000 0.882 64 E CB -0.145 29.562 29.700 0.010 0.000 0.794 64 E HN 0.904 nan 8.360 nan 0.000 0.488 65 N N -1.572 117.132 118.700 0.005 0.000 1.986 65 N HA 0.042 4.782 4.740 0.000 0.000 0.227 65 N C 1.475 177.006 175.510 0.035 0.000 1.387 65 N CA 0.676 53.731 53.050 0.008 0.000 0.810 65 N CB 0.071 38.569 38.487 0.017 0.000 1.140 65 N HN 0.172 nan 8.380 nan 0.000 0.504 66 G N 1.306 110.136 108.800 0.050 0.000 2.450 66 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 66 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 66 G C 1.583 176.560 174.900 0.129 0.000 1.130 66 G CA 1.461 46.616 45.100 0.092 0.000 0.760 66 G HN 0.487 nan 8.290 nan 0.000 0.557 67 A N 0.938 123.807 122.820 0.081 0.000 1.851 67 A HA -0.097 4.223 4.320 0.000 0.000 0.216 67 A C 2.200 179.878 177.584 0.157 0.000 1.195 67 A CA 2.300 54.391 52.037 0.089 0.000 0.622 67 A CB -0.550 18.277 19.000 -0.288 0.000 0.831 67 A HN 0.381 nan 8.150 nan 0.000 0.444 68 E N 0.291 120.567 120.200 0.127 0.000 2.110 68 E HA -0.111 4.239 4.350 0.000 0.000 0.193 68 E C 2.207 178.919 176.600 0.187 0.000 0.988 68 E CA 1.612 58.152 56.400 0.232 0.000 0.804 68 E CB -0.358 29.429 29.700 0.145 0.000 0.745 68 E HN 0.511 nan 8.360 nan 0.000 0.458 69 S N -0.753 115.043 115.700 0.160 0.000 2.370 69 S HA -0.141 4.329 4.470 0.000 0.000 0.226 69 S C 2.007 176.743 174.600 0.227 0.000 1.033 69 S CA 1.230 59.525 58.200 0.159 0.000 1.011 69 S CB -0.306 62.974 63.200 0.135 0.000 0.852 69 S HN 0.165 nan 8.310 nan 0.000 0.457 70 V N 1.696 121.790 119.914 0.301 0.000 2.358 70 V HA -0.096 4.024 4.120 0.000 0.000 0.246 70 V C 2.216 178.650 176.094 0.566 0.000 1.047 70 V CA 1.401 63.955 62.300 0.423 0.000 1.035 70 V CB -0.618 31.497 31.823 0.488 0.000 0.658 70 V HN 0.371 nan 8.190 nan 0.000 0.452 71 L N 0.173 121.690 121.223 0.489 0.000 2.046 71 L HA -0.217 4.123 4.340 0.000 0.000 0.208 71 L C 2.471 179.527 176.870 0.310 0.000 1.077 71 L CA 1.937 57.002 54.840 0.375 0.000 0.747 71 L CB -0.710 41.346 42.059 -0.005 0.000 0.896 71 L HN 0.350 nan 8.230 nan 0.000 0.432 72 Q N -1.144 118.792 119.800 0.226 0.000 2.135 72 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 72 Q C 2.171 178.300 176.000 0.216 0.000 0.981 72 Q CA 1.841 57.748 55.803 0.172 0.000 0.856 72 Q CB -0.311 28.499 28.738 0.121 0.000 0.902 72 Q HN 0.497 nan 8.270 nan 0.000 0.425 73 V N 0.072 120.141 119.914 0.257 0.000 2.427 73 V HA -0.220 3.900 4.120 0.000 0.000 0.248 73 V C 1.785 178.024 176.094 0.242 0.000 1.051 73 V CA 1.597 64.050 62.300 0.254 0.000 1.048 73 V CB -0.549 31.399 31.823 0.209 0.000 0.666 73 V HN 0.249 nan 8.190 nan 0.000 0.456 74 F N 0.257 120.346 119.950 0.232 0.000 2.146 74 F HA -0.096 4.431 4.527 0.000 0.000 0.298 74 F C 2.649 178.544 175.800 0.158 0.000 1.096 74 F CA 1.507 59.620 58.000 0.188 0.000 1.275 74 F CB -0.357 38.748 39.000 0.175 0.000 1.008 74 F HN -0.036 nan 8.300 nan 0.000 0.480 75 R N -0.038 120.656 120.500 0.322 0.000 2.075 75 R HA -0.093 4.247 4.340 0.000 0.000 0.232 75 R C 2.413 178.833 176.300 0.200 0.000 1.126 75 R CA 1.189 57.411 56.100 0.203 0.000 0.963 75 R CB -1.012 29.369 30.300 0.134 0.000 0.858 75 R HN 0.292 nan 8.270 nan 0.000 0.435 76 A N 1.397 124.361 122.820 0.240 0.000 1.940 76 A HA -0.132 4.188 4.320 0.000 0.000 0.219 76 A C 2.377 180.227 177.584 0.444 0.000 1.176 76 A CA 1.822 54.034 52.037 0.293 0.000 0.631 76 A CB -0.498 18.658 19.000 0.259 0.000 0.814 76 A HN 0.395 nan 8.150 nan 0.000 0.446 77 A N -0.672 122.387 122.820 0.398 0.000 1.898 77 A HA -0.111 4.209 4.320 0.000 0.000 0.216 77 A C 2.170 179.802 177.584 0.081 0.000 1.181 77 A CA 1.759 53.877 52.037 0.134 0.000 0.620 77 A CB -0.373 18.607 19.000 -0.034 0.000 0.819 77 A HN 0.380 nan 8.150 nan 0.000 0.442 78 K N 0.011 120.483 120.400 0.121 0.000 2.097 78 K HA -0.058 4.262 4.320 0.000 0.000 0.205 78 K C 2.124 178.759 176.600 0.059 0.000 1.050 78 K CA 1.284 57.615 56.287 0.074 0.000 0.938 78 K CB -0.362 32.199 32.500 0.100 0.000 0.718 78 K HN 0.372 nan 8.250 nan 0.000 0.442 79 A N 0.880 123.758 122.820 0.098 0.000 1.969 79 A HA -0.150 4.170 4.320 0.000 0.000 0.218 79 A C 1.879 179.514 177.584 0.084 0.000 1.169 79 A CA 1.622 53.709 52.037 0.083 0.000 0.635 79 A CB -0.354 18.704 19.000 0.097 0.000 0.810 79 A HN 0.370 nan 8.150 nan 0.000 0.445 80 E N -1.119 119.154 120.200 0.123 0.000 2.338 80 E HA 0.112 4.462 4.350 0.000 0.000 0.197 80 E C 1.231 177.847 176.600 0.027 0.000 1.007 80 E CA 1.141 57.614 56.400 0.121 0.000 0.849 80 E CB -0.208 29.605 29.700 0.188 0.000 0.774 80 E HN 0.743 nan 8.360 nan 0.000 0.506 81 G N -1.531 107.259 108.800 -0.017 0.000 2.229 81 G HA2 -0.173 3.787 3.960 0.000 0.000 0.189 81 G HA3 -0.173 3.787 3.960 0.000 0.000 0.189 81 G C 0.357 175.152 174.900 -0.175 0.000 1.000 81 G CA -0.065 44.992 45.100 -0.072 0.000 0.663 81 G HN 0.552 nan 8.290 nan 0.000 0.493 82 A N 0.478 123.173 122.820 -0.207 0.000 2.462 82 A HA 0.491 4.811 4.320 0.000 0.000 0.243 82 A C 0.369 177.723 177.584 -0.382 0.000 1.076 82 A CA 0.824 52.600 52.037 -0.435 0.000 0.773 82 A CB 0.302 19.180 19.000 -0.204 0.000 1.010 82 A HN 0.442 nan 8.150 nan 0.000 0.493 83 D N 2.073 122.084 120.400 -0.647 0.000 2.551 83 D HA 0.337 4.977 4.640 0.000 0.000 0.223 83 D C -0.528 175.773 176.300 0.002 0.000 1.144 83 D CA 0.300 54.151 54.000 -0.249 0.000 1.025 83 D CB -0.666 40.004 40.800 -0.216 0.000 1.085 83 D HN 0.358 nan 8.370 nan 0.000 0.506 84 I N 1.757 122.354 120.570 0.044 0.000 2.406 84 I HA 0.234 4.404 4.170 0.000 0.000 0.290 84 I C 0.133 176.309 176.117 0.098 0.000 0.999 84 I CA -0.643 60.742 61.300 0.142 0.000 1.124 84 I CB 2.172 40.307 38.000 0.225 0.000 1.289 84 I HN -0.025 nan 8.210 nan 0.000 0.441 85 T N 6.704 121.310 114.554 0.086 0.000 2.771 85 T HA 0.529 4.879 4.350 0.000 0.000 0.281 85 T C -0.216 174.504 174.700 0.032 0.000 0.982 85 T CA -0.363 61.766 62.100 0.048 0.000 0.978 85 T CB 0.994 69.881 68.868 0.033 0.000 0.930 85 T HN 0.163 nan 8.240 nan 0.000 0.447 86 I N 4.431 125.011 120.570 0.017 0.000 2.378 86 I HA 0.443 4.614 4.170 0.000 0.000 0.291 86 I C -0.112 175.992 176.117 -0.022 0.000 0.992 86 I CA -0.896 60.394 61.300 -0.016 0.000 1.154 86 I CB 1.446 39.435 38.000 -0.018 0.000 1.315 86 I HN 0.613 nan 8.210 nan 0.000 0.448 87 I N 6.944 127.503 120.570 -0.017 0.000 2.390 87 I HA 0.283 4.453 4.170 0.000 0.000 0.283 87 I C -0.160 175.960 176.117 0.005 0.000 1.016 87 I CA -0.478 60.818 61.300 -0.007 0.000 1.151 87 I CB 1.220 39.224 38.000 0.005 0.000 1.293 87 I HN 0.255 nan 8.210 nan 0.000 0.458 88 L N 5.753 126.955 121.223 -0.036 0.000 2.356 88 L HA 0.246 4.586 4.340 0.000 0.000 0.282 88 L C 0.714 177.585 176.870 0.001 0.000 1.132 88 L CA 0.214 55.021 54.840 -0.056 0.000 0.923 88 L CB 0.459 42.416 42.059 -0.171 0.000 1.278 88 L HN 0.591 nan 8.230 nan 0.000 0.436 89 S N 0.000 115.735 115.700 0.059 0.000 2.498 89 S HA 0.000 4.470 4.470 0.000 0.000 0.327 89 S CA 0.000 58.236 58.200 0.061 0.000 1.107 89 S CB 0.000 63.241 63.200 0.068 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517