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 1brs_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA 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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 2 K N 3.027 123.427 120.400 -0.000 0.000 2.292 2 K HA 0.696 5.016 4.320 0.000 0.000 0.257 2 K C -1.490 175.099 176.600 -0.017 0.000 0.940 2 K CA -0.664 55.621 56.287 -0.002 0.000 0.811 2 K CB 1.905 34.403 32.500 -0.002 0.000 1.120 2 K HN 0.622 nan 8.250 nan 0.000 0.428 3 A N 3.711 126.515 122.820 -0.026 0.000 2.287 3 A HA 0.517 4.837 4.320 0.000 0.000 0.317 3 A C -1.043 176.494 177.584 -0.078 0.000 1.220 3 A CA -0.655 51.350 52.037 -0.054 0.000 0.835 3 A CB 1.084 20.049 19.000 -0.057 0.000 1.180 3 A HN 0.413 nan 8.150 nan 0.000 0.500 4 V N 3.986 123.847 119.914 -0.087 0.000 2.459 4 V HA 0.440 4.560 4.120 0.000 0.000 0.295 4 V C -0.331 175.669 176.094 -0.156 0.000 1.029 4 V CA -0.255 61.990 62.300 -0.092 0.000 0.874 4 V CB 1.551 33.342 31.823 -0.053 0.000 0.985 4 V HN 0.759 nan 8.190 nan 0.000 0.438 5 I N 4.024 124.468 120.570 -0.211 0.000 2.382 5 I HA 0.380 4.550 4.170 0.000 0.000 0.286 5 I C -0.243 175.775 176.117 -0.165 0.000 1.002 5 I CA -0.317 60.784 61.300 -0.331 0.000 1.135 5 I CB 1.391 38.901 38.000 -0.817 0.000 1.288 5 I HN 0.598 nan 8.210 nan 0.000 0.448 6 N N 4.758 123.395 118.700 -0.105 0.000 2.602 6 N HA 0.176 4.916 4.740 0.000 0.000 0.238 6 N C 1.373 176.876 175.510 -0.012 0.000 1.084 6 N CA -0.130 52.905 53.050 -0.025 0.000 0.952 6 N CB 1.379 39.854 38.487 -0.021 0.000 1.244 6 N HN 0.817 nan 8.380 nan 0.000 0.512 7 G N 1.806 110.644 108.800 0.064 0.000 2.507 7 G HA2 -0.343 3.618 3.960 0.000 0.000 0.221 7 G HA3 -0.343 3.618 3.960 0.000 0.000 0.221 7 G C 1.393 176.328 174.900 0.057 0.000 1.119 7 G CA 0.707 45.879 45.100 0.120 0.000 0.751 7 G HN 0.628 nan 8.290 nan 0.000 0.574 8 E N 0.573 120.798 120.200 0.041 0.000 2.418 8 E HA -0.091 4.259 4.350 0.000 0.000 0.197 8 E C 1.847 178.452 176.600 0.008 0.000 1.026 8 E CA 0.714 57.127 56.400 0.022 0.000 0.862 8 E CB -0.345 29.368 29.700 0.021 0.000 0.799 8 E HN 0.569 nan 8.360 nan 0.000 0.518 9 Q N 0.015 119.815 119.800 -0.000 0.000 2.392 9 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 9 Q C 0.076 176.067 176.000 -0.016 0.000 0.917 9 Q CA -0.094 55.702 55.803 -0.011 0.000 0.939 9 Q CB 0.529 29.255 28.738 -0.021 0.000 1.063 9 Q HN 0.227 nan 8.270 nan 0.000 0.516 10 I N 1.346 121.907 120.570 -0.015 0.000 2.379 10 I HA 0.071 4.241 4.170 0.000 0.000 0.290 10 I C 0.899 177.013 176.117 -0.005 0.000 1.063 10 I CA 0.625 61.915 61.300 -0.016 0.000 1.351 10 I CB 0.812 38.801 38.000 -0.018 0.000 1.410 10 I HN 0.130 nan 8.210 nan 0.000 0.505 11 R N 3.487 123.986 120.500 -0.002 0.000 2.476 11 R HA 0.205 4.545 4.340 0.000 0.000 0.276 11 R C -0.080 176.225 176.300 0.008 0.000 0.941 11 R CA 0.003 56.104 56.100 0.002 0.000 1.088 11 R CB 0.579 30.880 30.300 0.002 0.000 1.216 11 R HN 0.778 nan 8.270 nan 0.000 0.533 12 S N -1.142 114.566 115.700 0.014 0.000 2.595 12 S HA 0.153 4.623 4.470 0.000 0.000 0.270 12 S C 0.245 174.870 174.600 0.042 0.000 1.145 12 S CA -0.876 57.340 58.200 0.027 0.000 0.825 12 S CB 0.845 64.062 63.200 0.029 0.000 1.107 12 S HN -0.023 nan 8.310 nan 0.000 0.461 13 I N 1.667 122.276 120.570 0.065 0.000 2.493 13 I HA -0.001 4.170 4.170 0.000 0.000 0.254 13 I C 2.275 178.489 176.117 0.160 0.000 1.160 13 I CA 2.119 63.484 61.300 0.108 0.000 1.445 13 I CB -0.558 37.527 38.000 0.140 0.000 1.086 13 I HN 0.851 nan 8.210 nan 0.000 0.433 14 S N 0.274 116.047 115.700 0.121 0.000 2.368 14 S HA -0.202 4.268 4.470 0.000 0.000 0.225 14 S C 1.831 176.488 174.600 0.095 0.000 1.030 14 S CA 1.757 60.026 58.200 0.115 0.000 0.999 14 S CB -0.506 62.729 63.200 0.060 0.000 0.844 14 S HN 0.545 nan 8.310 nan 0.000 0.459 15 D N 0.946 121.376 120.400 0.051 0.000 2.123 15 D HA -0.068 4.572 4.640 0.000 0.000 0.196 15 D C 1.858 178.157 176.300 -0.002 0.000 0.992 15 D CA 0.833 54.844 54.000 0.019 0.000 0.833 15 D CB -0.501 40.298 40.800 -0.001 0.000 0.954 15 D HN 0.344 nan 8.370 nan 0.000 0.455 16 L N 0.532 121.746 121.223 -0.014 0.000 1.994 16 L HA -0.152 4.188 4.340 0.000 0.000 0.208 16 L C 2.180 178.991 176.870 -0.098 0.000 1.071 16 L CA 1.831 56.609 54.840 -0.102 0.000 0.745 16 L CB -0.675 41.317 42.059 -0.112 0.000 0.892 16 L HN 0.155 nan 8.230 nan 0.000 0.431 17 H N -1.042 118.072 119.070 0.074 0.000 2.387 17 H HA -0.117 4.439 4.556 0.000 0.000 0.299 17 H C 2.201 177.618 175.328 0.149 0.000 1.090 17 H CA 1.519 57.673 56.048 0.176 0.000 1.332 17 H CB 0.157 30.031 29.762 0.187 0.000 1.386 17 H HN 0.404 nan 8.280 nan 0.000 0.516 18 Q N 0.029 119.940 119.800 0.185 0.000 2.119 18 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 18 Q C 2.261 178.273 176.000 0.021 0.000 0.972 18 Q CA 1.210 57.072 55.803 0.097 0.000 0.847 18 Q CB -0.441 28.335 28.738 0.063 0.000 0.903 18 Q HN 0.443 nan 8.270 nan 0.000 0.433 19 T N 1.399 115.939 114.554 -0.023 0.000 2.777 19 T HA -0.038 4.313 4.350 0.000 0.000 0.266 19 T C 2.027 176.669 174.700 -0.097 0.000 1.040 19 T CA 0.687 62.740 62.100 -0.078 0.000 1.141 19 T CB -0.174 68.614 68.868 -0.134 0.000 0.868 19 T HN 0.168 nan 8.240 nan 0.000 0.444 20 L N 0.733 121.899 121.223 -0.095 0.000 2.017 20 L HA -0.137 4.203 4.340 0.000 0.000 0.208 20 L C 2.714 179.487 176.870 -0.162 0.000 1.073 20 L CA 1.496 56.274 54.840 -0.103 0.000 0.745 20 L CB -0.503 41.525 42.059 -0.052 0.000 0.894 20 L HN 0.241 nan 8.230 nan 0.000 0.432 21 K N 0.337 120.634 120.400 -0.171 0.000 2.034 21 K HA -0.298 4.022 4.320 0.000 0.000 0.214 21 K C 2.502 179.009 176.600 -0.156 0.000 1.051 21 K CA 2.429 58.572 56.287 -0.240 0.000 0.931 21 K CB -0.082 32.389 32.500 -0.047 0.000 0.715 21 K HN 0.029 nan 8.250 nan 0.000 0.446 22 K N 0.551 120.896 120.400 -0.091 0.000 2.001 22 K HA -0.085 4.235 4.320 0.000 0.000 0.208 22 K C 1.892 178.452 176.600 -0.067 0.000 1.048 22 K CA 1.743 57.989 56.287 -0.068 0.000 0.932 22 K CB -0.432 32.038 32.500 -0.049 0.000 0.715 22 K HN 0.349 nan 8.250 nan 0.000 0.437 23 E N 0.522 120.676 120.200 -0.076 0.000 2.153 23 E HA -0.026 4.324 4.350 0.000 0.000 0.194 23 E C 1.994 178.562 176.600 -0.053 0.000 0.988 23 E CA 1.310 57.670 56.400 -0.066 0.000 0.811 23 E CB -0.120 29.529 29.700 -0.085 0.000 0.746 23 E HN 0.496 nan 8.360 nan 0.000 0.466 24 L N -0.378 120.804 121.223 -0.068 0.000 2.640 24 L HA 0.267 4.607 4.340 0.000 0.000 0.230 24 L C 0.759 177.610 176.870 -0.031 0.000 1.123 24 L CA 0.160 54.971 54.840 -0.049 0.000 0.900 24 L CB 0.058 42.082 42.059 -0.060 0.000 1.146 24 L HN -0.048 nan 8.230 nan 0.000 0.484 25 A N 0.616 123.409 122.820 -0.046 0.000 2.791 25 A HA -0.200 4.120 4.320 0.000 0.000 0.292 25 A C 0.495 178.081 177.584 0.002 0.000 1.487 25 A CA 0.418 52.456 52.037 0.001 0.000 0.760 25 A CB -2.370 16.668 19.000 0.063 0.000 1.031 25 A HN 0.321 nan 8.150 nan 0.000 0.503 26 L N -0.047 121.035 121.223 -0.235 0.000 2.474 26 L HA 0.288 4.628 4.340 0.000 0.000 0.259 26 L C -1.198 175.268 176.870 -0.673 0.000 1.232 26 L CA -1.540 52.938 54.840 -0.604 0.000 0.821 26 L CB -0.170 41.421 42.059 -0.779 0.000 1.108 26 L HN 0.304 nan 8.230 nan 0.000 0.495 27 P HA 0.053 nan 4.420 nan 0.000 0.269 27 P C 0.271 177.156 177.300 -0.692 0.000 1.209 27 P CA 0.131 62.517 63.100 -1.189 0.000 0.776 27 P CB 0.471 30.876 31.700 -2.158 0.000 0.876 28 E N 2.240 122.190 120.200 -0.416 0.000 2.160 28 E HA -0.229 4.121 4.350 0.000 0.000 0.195 28 E C 1.474 177.991 176.600 -0.139 0.000 0.991 28 E CA 1.870 58.164 56.400 -0.177 0.000 0.810 28 E CB -1.656 28.019 29.700 -0.041 0.000 0.742 28 E HN 0.786 nan 8.360 nan 0.000 0.466 29 Y N -2.156 118.109 120.300 -0.058 0.000 2.490 29 Y HA 0.334 4.884 4.550 0.000 0.000 0.281 29 Y C 0.878 176.746 175.900 -0.054 0.000 1.174 29 Y CA -1.244 56.824 58.100 -0.052 0.000 1.295 29 Y CB -1.250 37.178 38.460 -0.052 0.000 1.062 29 Y HN 0.218 nan 8.280 nan 0.000 0.522 30 Y N 2.997 123.055 120.300 -0.402 0.000 2.996 30 Y HA 0.038 4.588 4.550 0.000 0.000 0.347 30 Y C 1.580 177.428 175.900 -0.087 0.000 1.276 30 Y CA 0.258 58.197 58.100 -0.269 0.000 1.601 30 Y CB 0.741 39.014 38.460 -0.313 0.000 1.193 30 Y HN 0.347 nan 8.280 nan 0.000 0.582 31 G N 3.938 112.406 108.800 -0.554 0.000 2.679 31 G HA2 -0.121 3.840 3.960 0.000 0.000 0.212 31 G HA3 -0.121 3.840 3.960 0.000 0.000 0.212 31 G C 0.244 174.691 174.900 -0.756 0.000 1.137 31 G CA 0.415 45.199 45.100 -0.527 0.000 0.787 31 G HN 0.923 nan 8.290 nan 0.000 0.534 32 E N -0.517 118.819 120.200 -1.441 0.000 2.228 32 E HA -0.254 4.096 4.350 0.000 0.000 0.213 32 E C -0.092 175.777 176.600 -1.218 0.000 1.282 32 E CA 0.734 56.409 56.400 -1.209 0.000 0.707 32 E CB -1.800 27.556 29.700 -0.573 0.000 1.150 32 E HN 0.891 nan 8.360 nan 0.000 0.362 33 N N -2.010 116.152 118.700 -0.897 0.000 2.825 33 N HA 0.373 5.113 4.740 0.000 0.000 0.253 33 N C 0.372 175.900 175.510 0.031 0.000 1.426 33 N CA -0.960 51.873 53.050 -0.363 0.000 0.851 33 N CB 0.460 38.809 38.487 -0.229 0.000 1.470 33 N HN -0.074 nan 8.380 nan 0.000 0.517 34 L N -0.465 120.841 121.223 0.138 0.000 2.017 34 L HA -0.116 4.224 4.340 0.000 0.000 0.208 34 L C 1.050 178.033 176.870 0.188 0.000 1.073 34 L CA 1.478 56.439 54.840 0.202 0.000 0.745 34 L CB -0.515 41.632 42.059 0.147 0.000 0.894 34 L HN 0.659 nan 8.230 nan 0.000 0.432 35 D N 0.326 120.797 120.400 0.118 0.000 2.117 35 D HA -0.156 4.484 4.640 0.000 0.000 0.197 35 D C 2.219 178.638 176.300 0.198 0.000 0.987 35 D CA 1.538 55.624 54.000 0.144 0.000 0.829 35 D CB 0.049 40.892 40.800 0.072 0.000 0.961 35 D HN 0.328 nan 8.370 nan 0.000 0.460 36 A N 1.263 124.154 122.820 0.118 0.000 1.877 36 A HA -0.167 4.154 4.320 0.000 0.000 0.216 36 A C 2.219 179.990 177.584 0.313 0.000 1.186 36 A CA 1.105 53.219 52.037 0.129 0.000 0.620 36 A CB -0.824 18.097 19.000 -0.131 0.000 0.822 36 A HN 0.224 nan 8.150 nan 0.000 0.443 37 L N -0.836 120.617 121.223 0.384 0.000 2.046 37 L HA -0.154 4.187 4.340 0.000 0.000 0.208 37 L C 2.293 179.288 176.870 0.208 0.000 1.077 37 L CA 2.130 57.183 54.840 0.355 0.000 0.747 37 L CB -0.658 41.613 42.059 0.354 0.000 0.896 37 L HN 0.710 nan 8.230 nan 0.000 0.432 38 W N 0.391 121.729 121.300 0.063 0.000 2.363 38 W HA -0.259 4.401 4.660 0.000 0.000 0.296 38 W C 1.973 178.526 176.519 0.056 0.000 1.212 38 W CA 1.679 59.041 57.345 0.028 0.000 1.260 38 W CB -0.156 29.326 29.460 0.036 0.000 1.131 38 W HN 0.440 nan 8.180 nan 0.000 0.530 39 D N 0.536 121.022 120.400 0.144 0.000 2.144 39 D HA -0.141 4.499 4.640 0.000 0.000 0.200 39 D C 2.325 178.640 176.300 0.025 0.000 0.978 39 D CA 2.251 56.290 54.000 0.064 0.000 0.833 39 D CB -0.367 40.538 40.800 0.175 0.000 0.961 39 D HN 0.037 nan 8.370 nan 0.000 0.470 40 A N -0.054 122.794 122.820 0.046 0.000 1.930 40 A HA -0.016 4.304 4.320 0.000 0.000 0.217 40 A C 2.368 179.967 177.584 0.024 0.000 1.175 40 A CA 0.791 52.851 52.037 0.039 0.000 0.627 40 A CB -0.663 18.273 19.000 -0.105 0.000 0.815 40 A HN 0.357 nan 8.150 nan 0.000 0.443 41 L N -0.288 120.873 121.223 -0.104 0.000 2.072 41 L HA -0.107 4.233 4.340 0.000 0.000 0.205 41 L C 2.707 179.503 176.870 -0.123 0.000 1.079 41 L CA 1.785 56.548 54.840 -0.128 0.000 0.752 41 L CB -0.528 41.371 42.059 -0.267 0.000 0.906 41 L HN 0.628 nan 8.230 nan 0.000 0.436 42 T N -4.529 109.820 114.554 -0.341 0.000 3.081 42 T HA 0.166 4.516 4.350 0.000 0.000 0.250 42 T C 1.078 175.708 174.700 -0.115 0.000 1.100 42 T CA 0.523 62.416 62.100 -0.344 0.000 1.038 42 T CB 0.527 68.959 68.868 -0.727 0.000 0.962 42 T HN 0.304 nan 8.240 nan 0.000 0.516 43 G N -0.628 108.167 108.800 -0.007 0.000 5.482 43 G HA2 0.377 4.337 3.960 0.000 0.000 0.208 43 G HA3 0.377 4.337 3.960 0.000 0.000 0.208 43 G C -0.102 174.920 174.900 0.204 0.000 0.756 43 G CA -0.301 44.844 45.100 0.074 0.000 0.682 43 G HN 0.331 nan 8.290 nan 0.000 0.405 44 W N 0.356 121.616 121.300 -0.067 0.000 5.075 44 W HA 0.127 4.787 4.660 0.000 0.000 0.157 44 W C -0.188 176.250 176.519 -0.134 0.000 1.039 44 W CA 0.978 58.277 57.345 -0.077 0.000 1.759 44 W CB 0.131 29.548 29.460 -0.072 0.000 0.514 44 W HN 0.252 nan 8.180 nan 0.000 1.081 45 V N 1.906 121.885 119.914 0.109 0.000 2.924 45 V HA 0.614 4.734 4.120 0.000 0.000 0.305 45 V C 0.083 175.907 176.094 -0.449 0.000 1.073 45 V CA 0.405 62.621 62.300 -0.140 0.000 1.098 45 V CB 0.181 31.893 31.823 -0.184 0.000 1.000 45 V HN 0.230 nan 8.190 nan 0.000 0.484 46 E N 2.177 122.091 120.200 -0.476 0.000 2.266 46 E HA 0.616 4.966 4.350 0.000 0.000 0.277 46 E C -1.231 174.944 176.600 -0.707 0.000 1.018 46 E CA -0.607 55.534 56.400 -0.432 0.000 0.840 46 E CB 1.110 30.672 29.700 -0.231 0.000 1.082 46 E HN 0.749 nan 8.360 nan 0.000 0.395 47 Y N 0.780 121.071 120.300 -0.015 0.000 2.562 47 Y HA 0.583 5.133 4.550 0.000 0.000 0.343 47 Y C -1.574 174.322 175.900 -0.005 0.000 1.025 47 Y CA -2.116 55.983 58.100 -0.001 0.000 1.082 47 Y CB 1.823 40.283 38.460 -0.001 0.000 1.264 47 Y HN 0.564 nan 8.280 nan 0.000 0.478 48 P HA 0.328 nan 4.420 nan 0.000 0.274 48 P C -1.580 175.838 177.300 0.197 0.000 1.237 48 P CA -0.310 62.951 63.100 0.268 0.000 0.793 48 P CB 1.521 33.306 31.700 0.140 0.000 0.977 49 L N 1.656 123.058 121.223 0.298 0.000 2.386 49 L HA 0.439 4.779 4.340 0.000 0.000 0.271 49 L C -1.079 175.884 176.870 0.155 0.000 0.993 49 L CA -0.859 54.097 54.840 0.195 0.000 0.819 49 L CB 2.140 44.361 42.059 0.270 0.000 1.294 49 L HN 0.114 nan 8.230 nan 0.000 0.414 50 V N 5.720 125.687 119.914 0.089 0.000 2.357 50 V HA 0.433 4.553 4.120 0.000 0.000 0.284 50 V C -0.602 175.512 176.094 0.032 0.000 1.018 50 V CA -0.535 61.800 62.300 0.059 0.000 0.841 50 V CB 1.398 33.243 31.823 0.037 0.000 0.991 50 V HN 0.638 nan 8.190 nan 0.000 0.437 51 L N 5.008 126.241 121.223 0.017 0.000 2.276 51 L HA 0.552 4.892 4.340 0.000 0.000 0.286 51 L C -0.048 176.815 176.870 -0.012 0.000 1.024 51 L CA 0.188 54.995 54.840 -0.055 0.000 0.826 51 L CB 1.183 43.119 42.059 -0.204 0.000 1.211 51 L HN 0.785 nan 8.230 nan 0.000 0.422 52 E N 5.325 125.522 120.200 -0.005 0.000 2.092 52 E HA 0.134 4.484 4.350 0.000 0.000 0.271 52 E C -1.744 174.917 176.600 0.102 0.000 0.919 52 E CA -0.658 55.772 56.400 0.049 0.000 0.760 52 E CB 0.678 30.396 29.700 0.030 0.000 1.106 52 E HN 0.641 nan 8.360 nan 0.000 0.408 53 W N 6.648 127.929 121.300 -0.033 0.000 2.278 53 W HA 0.360 5.020 4.660 0.000 0.000 0.317 53 W C -0.760 175.792 176.519 0.054 0.000 1.030 53 W CA -1.038 56.318 57.345 0.017 0.000 1.334 53 W CB 0.615 30.114 29.460 0.065 0.000 1.215 53 W HN 0.597 nan 8.180 nan 0.000 0.405 54 R N 3.942 124.667 120.500 0.374 0.000 2.532 54 R HA 0.216 4.557 4.340 0.000 0.000 0.272 54 R C 0.491 176.974 176.300 0.305 0.000 1.032 54 R CA -0.534 55.719 56.100 0.254 0.000 1.089 54 R CB 0.707 31.084 30.300 0.129 0.000 1.098 54 R HN 0.296 nan 8.270 nan 0.000 0.526 55 Q N 1.224 121.142 119.800 0.197 0.000 2.435 55 Q HA -0.280 4.060 4.340 0.000 0.000 0.312 55 Q C 0.306 176.417 176.000 0.185 0.000 1.333 55 Q CA 0.582 56.477 55.803 0.153 0.000 0.883 55 Q CB -1.778 27.024 28.738 0.106 0.000 1.170 55 Q HN 0.733 nan 8.270 nan 0.000 0.443 56 F N 1.860 121.827 119.950 0.029 0.000 2.091 56 F HA -0.247 4.281 4.527 0.000 0.000 0.299 56 F C 2.018 177.763 175.800 -0.091 0.000 1.103 56 F CA 2.416 60.308 58.000 -0.180 0.000 1.228 56 F CB 0.291 39.025 39.000 -0.444 0.000 0.984 56 F HN 0.178 nan 8.300 nan 0.000 0.477 57 E N 0.173 120.382 120.200 0.016 0.000 2.110 57 E HA -0.242 4.108 4.350 0.000 0.000 0.193 57 E C 2.121 178.670 176.600 -0.086 0.000 0.988 57 E CA 1.305 57.681 56.400 -0.039 0.000 0.804 57 E CB -0.818 28.906 29.700 0.041 0.000 0.745 57 E HN 0.639 nan 8.360 nan 0.000 0.458 58 Q N 0.686 120.460 119.800 -0.043 0.000 2.050 58 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 58 Q C 2.399 178.369 176.000 -0.051 0.000 0.980 58 Q CA 1.383 57.171 55.803 -0.025 0.000 0.840 58 Q CB -0.235 28.508 28.738 0.009 0.000 0.898 58 Q HN 0.147 nan 8.270 nan 0.000 0.424 59 S N 0.633 116.291 115.700 -0.070 0.000 2.368 59 S HA -0.234 4.237 4.470 0.000 0.000 0.226 59 S C 1.880 176.396 174.600 -0.141 0.000 1.044 59 S CA 1.609 59.768 58.200 -0.069 0.000 1.062 59 S CB -0.122 63.025 63.200 -0.088 0.000 0.931 59 S HN 0.250 nan 8.310 nan 0.000 0.440 60 K N 0.231 120.457 120.400 -0.290 0.000 2.097 60 K HA -0.146 4.175 4.320 0.000 0.000 0.206 60 K C 2.308 178.851 176.600 -0.094 0.000 1.049 60 K CA 1.548 57.695 56.287 -0.234 0.000 0.933 60 K CB -0.170 32.150 32.500 -0.300 0.000 0.717 60 K HN 0.531 nan 8.250 nan 0.000 0.442 61 Q N 0.174 119.930 119.800 -0.074 0.000 2.061 61 Q HA -0.136 4.205 4.340 0.000 0.000 0.204 61 Q C 1.946 177.933 176.000 -0.023 0.000 0.984 61 Q CA 1.320 57.102 55.803 -0.036 0.000 0.846 61 Q CB -0.056 28.668 28.738 -0.024 0.000 0.902 61 Q HN 0.301 nan 8.270 nan 0.000 0.421 62 L N 0.479 121.687 121.223 -0.024 0.000 2.567 62 L HA 0.055 4.396 4.340 0.000 0.000 0.225 62 L C 1.504 178.374 176.870 -0.000 0.000 1.119 62 L CA 0.743 55.578 54.840 -0.009 0.000 0.871 62 L CB 0.076 42.131 42.059 -0.006 0.000 1.036 62 L HN 0.370 nan 8.230 nan 0.000 0.459 63 T N -4.843 109.708 114.554 -0.004 0.000 3.054 63 T HA 0.212 4.562 4.350 0.000 0.000 0.255 63 T C 0.804 175.517 174.700 0.023 0.000 1.035 63 T CA 0.585 62.696 62.100 0.019 0.000 0.941 63 T CB 0.281 69.168 68.868 0.031 0.000 1.026 63 T HN 0.248 nan 8.240 nan 0.000 0.533 64 E N -0.134 120.072 120.200 0.009 0.000 2.252 64 E HA -0.121 4.230 4.350 0.000 0.000 0.199 64 E C 0.834 177.446 176.600 0.021 0.000 1.352 64 E CA 1.508 57.916 56.400 0.012 0.000 0.682 64 E CB -3.038 26.672 29.700 0.017 0.000 1.142 64 E HN 2.130 nan 8.360 nan 0.000 0.367 65 N N -3.419 115.290 118.700 0.015 0.000 2.955 65 N HA -0.128 4.612 4.740 0.000 0.000 0.230 65 N C 2.754 178.302 175.510 0.063 0.000 0.891 65 N CA 2.479 55.550 53.050 0.036 0.000 1.002 65 N CB -2.202 36.307 38.487 0.038 0.000 1.063 65 N HN 2.210 nan 8.380 nan 0.000 0.601 66 G N -0.983 107.857 108.800 0.067 0.000 2.422 66 G HA2 0.298 4.258 3.960 0.000 0.000 0.218 66 G HA3 0.298 4.258 3.960 0.000 0.000 0.218 66 G C 1.972 176.958 174.900 0.143 0.000 1.140 66 G CA 2.643 47.806 45.100 0.105 0.000 0.775 66 G HN 1.858 nan 8.290 nan 0.000 0.545 67 A N 0.760 123.646 122.820 0.110 0.000 1.933 67 A HA -0.023 4.297 4.320 0.000 0.000 0.218 67 A C 2.156 179.895 177.584 0.259 0.000 1.175 67 A CA 2.187 54.329 52.037 0.176 0.000 0.628 67 A CB -0.346 18.548 19.000 -0.176 0.000 0.814 67 A HN 0.379 nan 8.150 nan 0.000 0.444 68 E N 0.288 120.617 120.200 0.214 0.000 2.051 68 E HA -0.103 4.247 4.350 0.000 0.000 0.192 68 E C 2.248 178.963 176.600 0.191 0.000 0.991 68 E CA 1.597 58.137 56.400 0.234 0.000 0.799 68 E CB -0.367 29.427 29.700 0.157 0.000 0.748 68 E HN 0.476 nan 8.360 nan 0.000 0.449 69 S N -0.662 115.143 115.700 0.175 0.000 2.365 69 S HA -0.174 4.296 4.470 0.000 0.000 0.225 69 S C 2.014 176.752 174.600 0.230 0.000 1.039 69 S CA 1.322 59.622 58.200 0.167 0.000 1.033 69 S CB -0.421 62.869 63.200 0.151 0.000 0.887 69 S HN 0.155 nan 8.310 nan 0.000 0.447 70 V N 1.678 121.773 119.914 0.302 0.000 2.270 70 V HA -0.131 3.989 4.120 0.000 0.000 0.245 70 V C 2.253 178.679 176.094 0.554 0.000 1.043 70 V CA 1.651 64.200 62.300 0.416 0.000 1.014 70 V CB -0.655 31.431 31.823 0.438 0.000 0.645 70 V HN 0.376 nan 8.190 nan 0.000 0.447 71 L N 0.107 121.625 121.223 0.492 0.000 2.043 71 L HA -0.254 4.086 4.340 0.000 0.000 0.212 71 L C 2.484 179.536 176.870 0.304 0.000 1.075 71 L CA 2.314 57.373 54.840 0.364 0.000 0.752 71 L CB -0.833 41.229 42.059 0.004 0.000 0.891 71 L HN 0.408 nan 8.230 nan 0.000 0.432 72 Q N -1.275 118.655 119.800 0.217 0.000 2.170 72 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 72 Q C 2.065 178.184 176.000 0.198 0.000 0.976 72 Q CA 1.861 57.760 55.803 0.160 0.000 0.858 72 Q CB 0.014 28.814 28.738 0.105 0.000 0.907 72 Q HN 0.506 nan 8.270 nan 0.000 0.433 73 V N 0.037 120.101 119.914 0.251 0.000 2.379 73 V HA -0.201 3.919 4.120 0.000 0.000 0.245 73 V C 1.723 177.981 176.094 0.272 0.000 1.044 73 V CA 1.489 63.941 62.300 0.253 0.000 1.036 73 V CB -0.524 31.438 31.823 0.232 0.000 0.664 73 V HN 0.348 nan 8.190 nan 0.000 0.453 74 F N 0.112 120.212 119.950 0.250 0.000 2.234 74 F HA -0.085 4.442 4.527 0.000 0.000 0.299 74 F C 2.598 178.503 175.800 0.175 0.000 1.087 74 F CA 1.287 59.417 58.000 0.217 0.000 1.340 74 F CB -0.300 38.825 39.000 0.209 0.000 1.031 74 F HN -0.013 nan 8.300 nan 0.000 0.500 75 R N 0.527 121.220 120.500 0.321 0.000 2.092 75 R HA -0.108 4.232 4.340 0.000 0.000 0.231 75 R C 1.922 178.331 176.300 0.182 0.000 1.119 75 R CA 1.378 57.596 56.100 0.197 0.000 0.970 75 R CB -0.661 29.717 30.300 0.129 0.000 0.864 75 R HN 0.437 nan 8.270 nan 0.000 0.440 76 E N 0.725 121.058 120.200 0.222 0.000 2.107 76 E HA -0.076 4.274 4.350 0.000 0.000 0.191 76 E C 2.035 178.866 176.600 0.385 0.000 0.982 76 E CA 0.923 57.471 56.400 0.248 0.000 0.809 76 E CB -0.104 29.695 29.700 0.164 0.000 0.756 76 E HN 0.266 nan 8.360 nan 0.000 0.459 77 A N 2.158 125.240 122.820 0.437 0.000 1.933 77 A HA -0.237 4.083 4.320 0.000 0.000 0.218 77 A C 2.117 179.732 177.584 0.052 0.000 1.175 77 A CA 1.579 53.709 52.037 0.156 0.000 0.628 77 A CB -0.383 18.586 19.000 -0.050 0.000 0.814 77 A HN 0.060 nan 8.150 nan 0.000 0.444 78 K N -0.390 120.066 120.400 0.093 0.000 2.002 78 K HA -0.098 4.222 4.320 0.000 0.000 0.209 78 K C 2.259 178.880 176.600 0.035 0.000 1.048 78 K CA 1.198 57.509 56.287 0.039 0.000 0.930 78 K CB -0.371 32.179 32.500 0.084 0.000 0.714 78 K HN 0.356 nan 8.250 nan 0.000 0.438 79 A N 1.654 124.519 122.820 0.074 0.000 1.892 79 A HA -0.206 4.114 4.320 0.000 0.000 0.218 79 A C 1.650 179.266 177.584 0.054 0.000 1.188 79 A CA 1.792 53.866 52.037 0.061 0.000 0.631 79 A CB -0.534 18.510 19.000 0.073 0.000 0.822 79 A HN 0.469 nan 8.150 nan 0.000 0.447 80 E N -1.416 118.835 120.200 0.085 0.000 2.526 80 E HA 0.160 4.510 4.350 0.000 0.000 0.198 80 E C 1.175 177.779 176.600 0.006 0.000 1.091 80 E CA 0.412 56.857 56.400 0.076 0.000 0.880 80 E CB -0.302 29.497 29.700 0.166 0.000 0.873 80 E HN 0.827 nan 8.360 nan 0.000 0.527 81 G N 0.798 109.582 108.800 -0.028 0.000 2.195 81 G HA2 -0.285 3.676 3.960 0.000 0.000 0.224 81 G HA3 -0.285 3.676 3.960 0.000 0.000 0.224 81 G C 0.461 175.256 174.900 -0.174 0.000 0.990 81 G CA -0.070 44.985 45.100 -0.075 0.000 0.639 81 G HN 0.471 nan 8.290 nan 0.000 0.514 82 A N 0.373 123.036 122.820 -0.263 0.000 2.498 82 A HA 0.471 4.791 4.320 0.000 0.000 0.239 82 A C 0.440 177.726 177.584 -0.496 0.000 1.068 82 A CA 0.839 52.508 52.037 -0.613 0.000 0.766 82 A CB 0.310 18.843 19.000 -0.779 0.000 1.003 82 A HN 0.463 nan 8.150 nan 0.000 0.497 83 D N 2.110 122.165 120.400 -0.574 0.000 2.558 83 D HA 0.340 4.980 4.640 0.000 0.000 0.221 83 D C -0.564 175.714 176.300 -0.037 0.000 1.143 83 D CA 0.189 54.073 54.000 -0.194 0.000 1.010 83 D CB -0.624 40.142 40.800 -0.057 0.000 1.068 83 D HN 0.355 nan 8.370 nan 0.000 0.511 84 I N 1.870 122.432 120.570 -0.013 0.000 2.378 84 I HA 0.206 4.376 4.170 0.000 0.000 0.291 84 I C 0.247 176.420 176.117 0.093 0.000 0.992 84 I CA -0.611 60.763 61.300 0.123 0.000 1.154 84 I CB 2.083 40.200 38.000 0.194 0.000 1.315 84 I HN -0.032 nan 8.210 nan 0.000 0.448 85 T N 7.161 121.771 114.554 0.093 0.000 2.749 85 T HA 0.565 4.915 4.350 0.000 0.000 0.287 85 T C -0.084 174.648 174.700 0.053 0.000 0.970 85 T CA -0.262 61.873 62.100 0.058 0.000 0.980 85 T CB 0.687 69.583 68.868 0.046 0.000 0.924 85 T HN 0.262 nan 8.240 nan 0.000 0.456 86 I N 4.340 124.932 120.570 0.038 0.000 2.354 86 I HA 0.459 4.629 4.170 0.000 0.000 0.292 86 I C -0.261 175.860 176.117 0.006 0.000 0.989 86 I CA -0.705 60.607 61.300 0.020 0.000 1.188 86 I CB 1.271 39.280 38.000 0.015 0.000 1.342 86 I HN 0.448 nan 8.210 nan 0.000 0.457 87 I N 7.360 127.941 120.570 0.018 0.000 2.382 87 I HA 0.341 4.511 4.170 0.000 0.000 0.286 87 I C -0.615 175.521 176.117 0.032 0.000 1.002 87 I CA -0.504 60.807 61.300 0.018 0.000 1.135 87 I CB 1.453 39.470 38.000 0.029 0.000 1.288 87 I HN 0.342 nan 8.210 nan 0.000 0.448 88 L N 6.885 128.097 121.223 -0.018 0.000 2.272 88 L HA 0.405 4.745 4.340 0.000 0.000 0.284 88 L C 0.279 177.149 176.870 0.000 0.000 1.045 88 L CA -0.077 54.735 54.840 -0.046 0.000 0.842 88 L CB 0.842 42.787 42.059 -0.191 0.000 1.224 88 L HN 0.698 nan 8.230 nan 0.000 0.430 89 S N 0.000 115.737 115.700 0.062 0.000 2.498 89 S HA 0.000 4.470 4.470 0.000 0.000 0.327 89 S CA 0.000 58.232 58.200 0.054 0.000 1.107 89 S CB 0.000 63.232 63.200 0.054 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517