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 1x1u_1_E 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 0.000 176.599 176.600 -0.002 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 2 K N 1.912 122.311 120.400 -0.001 0.000 2.457 2 K HA 0.316 4.636 4.320 0.000 0.000 0.269 2 K C -0.341 176.249 176.600 -0.017 0.000 0.969 2 K CA 0.110 56.394 56.287 -0.004 0.000 0.921 2 K CB 0.095 32.592 32.500 -0.005 0.000 0.940 2 K HN 0.512 nan 8.250 nan 0.000 0.517 3 A N 1.269 124.071 122.820 -0.030 0.000 2.318 3 A HA 0.505 4.825 4.320 0.000 0.000 0.317 3 A C -0.795 176.738 177.584 -0.084 0.000 1.159 3 A CA -0.943 51.061 52.037 -0.054 0.000 0.799 3 A CB 1.227 20.194 19.000 -0.055 0.000 1.194 3 A HN 0.398 nan 8.150 nan 0.000 0.479 4 V N 4.176 124.038 119.914 -0.087 0.000 2.398 4 V HA 0.301 4.421 4.120 0.000 0.000 0.286 4 V C -0.420 175.575 176.094 -0.165 0.000 1.026 4 V CA -0.494 61.746 62.300 -0.100 0.000 0.868 4 V CB 1.355 33.145 31.823 -0.056 0.000 0.982 4 V HN 0.695 nan 8.190 nan 0.000 0.443 5 I N 4.524 124.938 120.570 -0.260 0.000 2.310 5 I HA 0.225 4.395 4.170 0.000 0.000 0.287 5 I C 0.768 176.716 176.117 -0.281 0.000 1.073 5 I CA -0.246 60.791 61.300 -0.439 0.000 1.216 5 I CB 0.570 37.949 38.000 -1.036 0.000 1.415 5 I HN 0.582 nan 8.210 nan 0.000 0.480 6 N N 5.292 123.900 118.700 -0.153 0.000 2.814 6 N HA -0.004 4.736 4.740 0.000 0.000 0.304 6 N C 1.496 177.001 175.510 -0.010 0.000 1.211 6 N CA 0.208 53.229 53.050 -0.047 0.000 1.158 6 N CB 0.544 39.008 38.487 -0.037 0.000 1.458 6 N HN 0.777 nan 8.380 nan 0.000 0.519 7 G N 1.412 110.266 108.800 0.090 0.000 2.517 7 G HA2 -0.299 3.661 3.960 0.000 0.000 0.222 7 G HA3 -0.299 3.661 3.960 0.000 0.000 0.222 7 G C 1.188 176.159 174.900 0.118 0.000 1.109 7 G CA 0.637 45.881 45.100 0.240 0.000 0.746 7 G HN 0.624 nan 8.290 nan 0.000 0.576 8 E N -0.350 119.898 120.200 0.080 0.000 2.106 8 E HA -0.107 4.243 4.350 0.000 0.000 0.192 8 E C 1.665 178.280 176.600 0.025 0.000 0.984 8 E CA 0.675 57.101 56.400 0.043 0.000 0.806 8 E CB 0.028 29.750 29.700 0.038 0.000 0.750 8 E HN 0.369 nan 8.360 nan 0.000 0.458 9 Q N 0.227 120.037 119.800 0.017 0.000 2.244 9 Q HA 0.269 4.609 4.340 0.000 0.000 0.239 9 Q C -0.729 175.271 176.000 -0.000 0.000 0.890 9 Q CA 0.125 55.931 55.803 0.004 0.000 0.964 9 Q CB 0.421 29.156 28.738 -0.005 0.000 1.076 9 Q HN 0.249 nan 8.270 nan 0.000 0.447 10 I N 0.363 120.939 120.570 0.010 0.000 2.310 10 I HA 0.193 4.363 4.170 0.000 0.000 0.287 10 I C 1.338 177.463 176.117 0.013 0.000 1.073 10 I CA -0.363 60.942 61.300 0.010 0.000 1.216 10 I CB 0.905 38.923 38.000 0.031 0.000 1.415 10 I HN 0.197 nan 8.210 nan 0.000 0.480 11 R N 3.320 123.827 120.500 0.011 0.000 2.088 11 R HA -0.107 4.233 4.340 0.000 0.000 0.232 11 R C 0.841 177.151 176.300 0.017 0.000 1.136 11 R CA 1.646 57.754 56.100 0.012 0.000 0.926 11 R CB 0.208 30.515 30.300 0.012 0.000 0.837 11 R HN 0.762 nan 8.270 nan 0.000 0.429 12 S N -2.114 113.601 115.700 0.024 0.000 2.740 12 S HA 0.213 4.683 4.470 0.000 0.000 0.300 12 S C 0.844 175.471 174.600 0.046 0.000 1.147 12 S CA -0.938 57.282 58.200 0.033 0.000 0.871 12 S CB 1.069 64.291 63.200 0.036 0.000 1.173 12 S HN 0.253 nan 8.310 nan 0.000 0.510 13 I N 0.940 121.548 120.570 0.062 0.000 2.286 13 I HA -0.103 4.067 4.170 0.000 0.000 0.245 13 I C 2.466 178.657 176.117 0.123 0.000 1.104 13 I CA 1.706 63.053 61.300 0.078 0.000 1.397 13 I CB -0.353 37.711 38.000 0.106 0.000 1.072 13 I HN 0.838 nan 8.210 nan 0.000 0.417 14 S N 0.660 116.444 115.700 0.141 0.000 2.374 14 S HA -0.326 4.144 4.470 0.000 0.000 0.227 14 S C 1.800 176.481 174.600 0.134 0.000 1.037 14 S CA 2.322 60.619 58.200 0.161 0.000 1.024 14 S CB -0.519 62.733 63.200 0.087 0.000 0.861 14 S HN 0.697 nan 8.310 nan 0.000 0.456 15 D N 0.127 120.575 120.400 0.079 0.000 2.144 15 D HA -0.088 4.552 4.640 0.000 0.000 0.199 15 D C 1.881 178.204 176.300 0.038 0.000 0.984 15 D CA 1.000 55.031 54.000 0.051 0.000 0.834 15 D CB -0.367 40.451 40.800 0.029 0.000 0.955 15 D HN 0.395 nan 8.370 nan 0.000 0.465 16 L N 0.212 121.446 121.223 0.019 0.000 2.027 16 L HA -0.136 4.204 4.340 0.000 0.000 0.206 16 L C 2.161 179.012 176.870 -0.032 0.000 1.074 16 L CA 1.807 56.617 54.840 -0.051 0.000 0.745 16 L CB -0.850 41.165 42.059 -0.074 0.000 0.898 16 L HN 0.203 nan 8.230 nan 0.000 0.433 17 H N -0.357 118.782 119.070 0.116 0.000 2.321 17 H HA -0.158 4.398 4.556 0.000 0.000 0.300 17 H C 2.214 177.656 175.328 0.189 0.000 1.087 17 H CA 2.026 58.203 56.048 0.215 0.000 1.319 17 H CB -0.143 29.748 29.762 0.214 0.000 1.379 17 H HN 0.537 nan 8.280 nan 0.000 0.501 18 Q N -0.327 119.614 119.800 0.235 0.000 2.135 18 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 18 Q C 2.250 178.290 176.000 0.067 0.000 0.981 18 Q CA 2.004 57.890 55.803 0.140 0.000 0.856 18 Q CB -0.039 28.752 28.738 0.088 0.000 0.902 18 Q HN 0.386 nan 8.270 nan 0.000 0.425 19 T N 1.193 115.765 114.554 0.030 0.000 2.737 19 T HA -0.080 4.270 4.350 0.000 0.000 0.265 19 T C 1.861 176.534 174.700 -0.046 0.000 1.038 19 T CA 0.811 62.894 62.100 -0.028 0.000 1.144 19 T CB -0.184 68.640 68.868 -0.074 0.000 0.866 19 T HN 0.168 nan 8.240 nan 0.000 0.434 20 L N 0.828 122.032 121.223 -0.032 0.000 2.042 20 L HA -0.135 4.205 4.340 0.000 0.000 0.210 20 L C 2.702 179.509 176.870 -0.106 0.000 1.076 20 L CA 1.446 56.261 54.840 -0.041 0.000 0.749 20 L CB -0.507 41.570 42.059 0.030 0.000 0.893 20 L HN 0.242 nan 8.230 nan 0.000 0.432 21 K N 0.212 120.543 120.400 -0.115 0.000 2.020 21 K HA -0.223 4.097 4.320 0.000 0.000 0.212 21 K C 2.219 178.748 176.600 -0.118 0.000 1.050 21 K CA 1.461 57.626 56.287 -0.203 0.000 0.929 21 K CB 0.126 32.611 32.500 -0.025 0.000 0.714 21 K HN 0.097 nan 8.250 nan 0.000 0.443 22 K N 0.596 120.962 120.400 -0.056 0.000 2.031 22 K HA -0.077 4.243 4.320 0.000 0.000 0.205 22 K C 2.036 178.610 176.600 -0.043 0.000 1.049 22 K CA 1.095 57.358 56.287 -0.041 0.000 0.939 22 K CB -0.215 32.271 32.500 -0.024 0.000 0.717 22 K HN 0.248 nan 8.250 nan 0.000 0.438 23 E N 0.819 120.988 120.200 -0.051 0.000 2.204 23 E HA -0.064 4.286 4.350 0.000 0.000 0.195 23 E C 1.812 178.392 176.600 -0.033 0.000 0.990 23 E CA 0.750 57.122 56.400 -0.048 0.000 0.821 23 E CB 0.095 29.753 29.700 -0.070 0.000 0.750 23 E HN 0.286 nan 8.360 nan 0.000 0.477 24 L N -0.581 120.620 121.223 -0.038 0.000 2.693 24 L HA 0.310 4.650 4.340 0.000 0.000 0.235 24 L C 0.604 177.468 176.870 -0.010 0.000 1.127 24 L CA 0.100 54.933 54.840 -0.012 0.000 0.914 24 L CB 0.167 42.231 42.059 0.008 0.000 1.193 24 L HN -0.060 nan 8.230 nan 0.000 0.502 25 A N 0.843 123.648 122.820 -0.026 0.000 2.846 25 A HA -0.198 4.122 4.320 0.000 0.000 0.287 25 A C 0.460 178.067 177.584 0.038 0.000 1.469 25 A CA 0.397 52.443 52.037 0.015 0.000 0.757 25 A CB -2.350 16.680 19.000 0.050 0.000 1.033 25 A HN 0.330 nan 8.150 nan 0.000 0.516 26 L N 0.261 121.385 121.223 -0.165 0.000 2.476 26 L HA 0.264 4.604 4.340 0.000 0.000 0.264 26 L C -1.127 175.396 176.870 -0.578 0.000 1.224 26 L CA -1.394 53.178 54.840 -0.447 0.000 0.821 26 L CB -0.054 41.559 42.059 -0.744 0.000 1.101 26 L HN 0.346 nan 8.230 nan 0.000 0.488 27 P HA -0.019 nan 4.420 nan 0.000 0.269 27 P C -0.029 176.810 177.300 -0.769 0.000 1.209 27 P CA -0.160 62.067 63.100 -1.456 0.000 0.776 27 P CB 0.758 30.746 31.700 -2.852 0.000 0.876 28 E N 1.942 121.864 120.200 -0.463 0.000 2.160 28 E HA -0.186 4.164 4.350 0.000 0.000 0.195 28 E C 1.494 178.018 176.600 -0.127 0.000 0.991 28 E CA 1.624 57.912 56.400 -0.187 0.000 0.810 28 E CB -0.612 29.057 29.700 -0.051 0.000 0.742 28 E HN 0.659 nan 8.360 nan 0.000 0.466 29 Y N -1.531 118.711 120.300 -0.097 0.000 2.502 29 Y HA 0.097 4.647 4.550 0.000 0.000 0.295 29 Y C 0.350 176.207 175.900 -0.072 0.000 1.193 29 Y CA -1.240 56.814 58.100 -0.077 0.000 1.295 29 Y CB -1.399 37.014 38.460 -0.078 0.000 1.059 29 Y HN -0.171 nan 8.280 nan 0.000 0.514 30 Y N 2.959 123.092 120.300 -0.277 0.000 2.954 30 Y HA 0.081 4.631 4.550 0.000 0.000 0.351 30 Y C 1.614 177.470 175.900 -0.073 0.000 1.282 30 Y CA 0.249 58.224 58.100 -0.207 0.000 1.614 30 Y CB 0.714 39.019 38.460 -0.258 0.000 1.183 30 Y HN 0.363 nan 8.280 nan 0.000 0.566 31 G N 3.731 112.266 108.800 -0.441 0.000 2.625 31 G HA2 -0.141 3.819 3.960 0.000 0.000 0.214 31 G HA3 -0.141 3.819 3.960 0.000 0.000 0.214 31 G C 0.325 174.761 174.900 -0.773 0.000 1.132 31 G CA 0.439 45.258 45.100 -0.467 0.000 0.782 31 G HN 0.926 nan 8.290 nan 0.000 0.538 32 E N -0.550 118.687 120.200 -1.604 0.000 2.297 32 E HA -0.241 4.110 4.350 0.000 0.000 0.228 32 E C -0.228 175.614 176.600 -1.264 0.000 1.213 32 E CA 0.642 56.227 56.400 -1.358 0.000 0.712 32 E CB -1.618 27.733 29.700 -0.581 0.000 1.202 32 E HN 0.872 nan 8.360 nan 0.000 0.376 33 N N -2.060 116.026 118.700 -1.024 0.000 2.708 33 N HA 0.324 5.064 4.740 0.000 0.000 0.257 33 N C 0.375 175.828 175.510 -0.094 0.000 1.373 33 N CA -0.950 51.804 53.050 -0.492 0.000 0.843 33 N CB 0.468 38.799 38.487 -0.260 0.000 1.503 33 N HN -0.074 nan 8.380 nan 0.000 0.504 34 L N -0.516 120.774 121.223 0.111 0.000 2.129 34 L HA -0.181 4.159 4.340 0.000 0.000 0.212 34 L C 0.854 177.822 176.870 0.164 0.000 1.087 34 L CA 1.540 56.495 54.840 0.192 0.000 0.757 34 L CB -0.469 41.678 42.059 0.147 0.000 0.896 34 L HN 0.663 nan 8.230 nan 0.000 0.434 35 D N 0.054 120.510 120.400 0.092 0.000 2.183 35 D HA -0.090 4.550 4.640 0.000 0.000 0.203 35 D C 2.228 178.635 176.300 0.179 0.000 0.969 35 D CA 1.380 55.454 54.000 0.123 0.000 0.842 35 D CB 0.186 41.019 40.800 0.055 0.000 0.957 35 D HN 0.333 nan 8.370 nan 0.000 0.484 36 A N 1.056 123.936 122.820 0.099 0.000 1.930 36 A HA -0.109 4.211 4.320 0.000 0.000 0.217 36 A C 2.150 179.930 177.584 0.327 0.000 1.175 36 A CA 0.715 52.833 52.037 0.135 0.000 0.627 36 A CB -0.548 18.369 19.000 -0.139 0.000 0.815 36 A HN 0.205 nan 8.150 nan 0.000 0.443 37 L N -0.772 120.682 121.223 0.384 0.000 2.093 37 L HA -0.110 4.230 4.340 0.000 0.000 0.208 37 L C 2.234 179.206 176.870 0.169 0.000 1.085 37 L CA 1.953 56.985 54.840 0.319 0.000 0.755 37 L CB -0.663 41.594 42.059 0.329 0.000 0.904 37 L HN 0.702 nan 8.230 nan 0.000 0.435 38 W N 0.449 121.774 121.300 0.042 0.000 2.355 38 W HA -0.265 4.395 4.660 0.000 0.000 0.309 38 W C 2.026 178.573 176.519 0.047 0.000 1.206 38 W CA 1.787 59.142 57.345 0.017 0.000 1.284 38 W CB -0.320 29.159 29.460 0.032 0.000 1.145 38 W HN 0.395 nan 8.180 nan 0.000 0.502 39 D N 0.573 121.058 120.400 0.142 0.000 2.104 39 D HA -0.187 4.453 4.640 0.000 0.000 0.194 39 D C 2.401 178.708 176.300 0.011 0.000 0.994 39 D CA 2.721 56.749 54.000 0.048 0.000 0.830 39 D CB -0.492 40.407 40.800 0.165 0.000 0.959 39 D HN 0.066 nan 8.370 nan 0.000 0.452 40 A N -0.093 122.748 122.820 0.035 0.000 1.933 40 A HA -0.078 4.242 4.320 0.000 0.000 0.218 40 A C 2.378 179.964 177.584 0.003 0.000 1.175 40 A CA 1.019 53.059 52.037 0.005 0.000 0.628 40 A CB -0.745 18.155 19.000 -0.167 0.000 0.814 40 A HN 0.380 nan 8.150 nan 0.000 0.444 41 L N -0.405 120.760 121.223 -0.096 0.000 2.217 41 L HA -0.078 4.263 4.340 0.000 0.000 0.211 41 L C 2.530 179.354 176.870 -0.077 0.000 1.107 41 L CA 1.631 56.409 54.840 -0.103 0.000 0.783 41 L CB -0.353 41.572 42.059 -0.224 0.000 0.919 41 L HN 0.653 nan 8.230 nan 0.000 0.442 42 T N -5.301 109.103 114.554 -0.250 0.000 3.023 42 T HA 0.193 4.543 4.350 0.000 0.000 0.253 42 T C 1.131 175.778 174.700 -0.089 0.000 1.038 42 T CA 0.471 62.418 62.100 -0.255 0.000 0.962 42 T CB 0.732 69.181 68.868 -0.699 0.000 1.018 42 T HN 0.233 nan 8.240 nan 0.000 0.521 43 G N -0.573 108.210 108.800 -0.028 0.000 5.021 43 G HA2 0.383 4.343 3.960 0.000 0.000 0.254 43 G HA3 0.383 4.343 3.960 0.000 0.000 0.254 43 G C 0.024 175.015 174.900 0.151 0.000 0.932 43 G CA -0.265 44.862 45.100 0.045 0.000 0.743 43 G HN 0.339 nan 8.290 nan 0.000 0.441 44 W N 0.430 121.652 121.300 -0.131 0.000 5.194 44 W HA 0.129 4.789 4.660 0.000 0.000 0.160 44 W C 0.091 176.475 176.519 -0.225 0.000 1.096 44 W CA 0.944 58.205 57.345 -0.140 0.000 1.802 44 W CB 0.035 29.430 29.460 -0.108 0.000 0.525 44 W HN 0.228 nan 8.180 nan 0.000 1.087 45 V N 2.387 122.325 119.914 0.041 0.000 2.872 45 V HA 0.183 4.303 4.120 0.000 0.000 0.307 45 V C 0.126 175.883 176.094 -0.562 0.000 1.072 45 V CA 0.004 62.218 62.300 -0.145 0.000 1.148 45 V CB 0.657 32.439 31.823 -0.068 0.000 0.954 45 V HN 0.221 nan 8.190 nan 0.000 0.490 46 E N 2.277 122.228 120.200 -0.415 0.000 2.313 46 E HA 0.422 4.772 4.350 0.000 0.000 0.272 46 E C -1.441 174.927 176.600 -0.388 0.000 1.038 46 E CA -0.640 55.503 56.400 -0.429 0.000 0.863 46 E CB 0.832 30.405 29.700 -0.213 0.000 1.060 46 E HN 0.755 nan 8.360 nan 0.000 0.402 47 Y N 2.027 122.313 120.300 -0.023 0.000 2.549 47 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 47 Y C -1.772 174.122 175.900 -0.011 0.000 1.053 47 Y CA -2.636 55.458 58.100 -0.009 0.000 1.105 47 Y CB 0.573 39.026 38.460 -0.011 0.000 1.258 47 Y HN 0.502 nan 8.280 nan 0.000 0.478 48 P HA 0.279 nan 4.420 nan 0.000 0.278 48 P C -1.414 175.993 177.300 0.178 0.000 1.238 48 P CA -0.325 62.885 63.100 0.184 0.000 0.794 48 P CB 1.594 33.346 31.700 0.086 0.000 0.955 49 L N 3.380 124.732 121.223 0.215 0.000 2.305 49 L HA 0.361 4.701 4.340 0.000 0.000 0.284 49 L C -0.910 176.031 176.870 0.118 0.000 1.013 49 L CA -0.709 54.240 54.840 0.181 0.000 0.819 49 L CB 1.590 43.813 42.059 0.275 0.000 1.227 49 L HN 0.093 nan 8.230 nan 0.000 0.417 50 V N 6.402 126.358 119.914 0.071 0.000 2.357 50 V HA 0.448 4.568 4.120 0.000 0.000 0.284 50 V C -0.456 175.639 176.094 0.002 0.000 1.018 50 V CA -0.551 61.770 62.300 0.035 0.000 0.841 50 V CB 1.363 33.199 31.823 0.022 0.000 0.991 50 V HN 0.657 nan 8.190 nan 0.000 0.437 51 L N 4.772 125.977 121.223 -0.029 0.000 2.313 51 L HA 0.631 4.972 4.340 0.000 0.000 0.283 51 L C -0.219 176.610 176.870 -0.069 0.000 1.013 51 L CA 0.030 54.804 54.840 -0.111 0.000 0.816 51 L CB 1.632 43.513 42.059 -0.298 0.000 1.236 51 L HN 0.808 nan 8.230 nan 0.000 0.419 52 E N 5.138 125.304 120.200 -0.056 0.000 2.165 52 E HA 0.160 4.510 4.350 0.000 0.000 0.266 52 E C -1.743 174.889 176.600 0.054 0.000 0.889 52 E CA -0.687 55.719 56.400 0.010 0.000 0.756 52 E CB 0.846 30.550 29.700 0.007 0.000 1.131 52 E HN 0.682 nan 8.360 nan 0.000 0.411 53 W N 7.474 128.747 121.300 -0.046 0.000 2.296 53 W HA 0.303 4.963 4.660 0.000 0.000 0.333 53 W C -0.386 176.168 176.519 0.059 0.000 0.931 53 W CA -1.047 56.308 57.345 0.018 0.000 1.538 53 W CB 0.470 29.976 29.460 0.077 0.000 1.417 53 W HN 0.609 nan 8.180 nan 0.000 0.380 54 R N 3.054 123.741 120.500 0.312 0.000 2.643 54 R HA -0.032 4.308 4.340 0.000 0.000 0.270 54 R C 0.791 177.265 176.300 0.291 0.000 1.061 54 R CA 0.338 56.574 56.100 0.227 0.000 1.107 54 R CB 0.449 30.818 30.300 0.116 0.000 0.999 54 R HN 0.553 nan 8.270 nan 0.000 0.460 55 Q N 2.837 122.754 119.800 0.195 0.000 2.426 55 Q HA -0.271 4.069 4.340 0.000 0.000 0.359 55 Q C 0.083 176.202 176.000 0.198 0.000 1.381 55 Q CA 0.383 56.281 55.803 0.158 0.000 1.060 55 Q CB -0.632 28.169 28.738 0.104 0.000 1.253 55 Q HN 0.694 nan 8.270 nan 0.000 0.363 56 F N 0.768 120.730 119.950 0.019 0.000 2.115 56 F HA -0.305 4.222 4.527 0.000 0.000 0.300 56 F C 1.914 177.636 175.800 -0.130 0.000 1.092 56 F CA 2.354 60.229 58.000 -0.208 0.000 1.245 56 F CB 0.151 38.897 39.000 -0.423 0.000 0.995 56 F HN 0.379 nan 8.300 nan 0.000 0.481 57 E N 0.387 120.568 120.200 -0.031 0.000 2.048 57 E HA -0.277 4.073 4.350 0.000 0.000 0.202 57 E C 2.189 178.706 176.600 -0.138 0.000 1.021 57 E CA 1.716 58.060 56.400 -0.094 0.000 0.825 57 E CB -0.679 29.023 29.700 0.002 0.000 0.756 57 E HN 0.511 nan 8.360 nan 0.000 0.454 58 Q N 0.277 120.042 119.800 -0.059 0.000 1.991 58 Q HA -0.211 4.129 4.340 0.000 0.000 0.213 58 Q C 2.318 178.275 176.000 -0.072 0.000 1.022 58 Q CA 2.248 58.028 55.803 -0.039 0.000 0.877 58 Q CB -1.170 27.572 28.738 0.007 0.000 0.970 58 Q HN 0.415 nan 8.270 nan 0.000 0.414 59 S N 0.499 116.159 115.700 -0.066 0.000 2.402 59 S HA -0.191 4.279 4.470 0.000 0.000 0.233 59 S C 1.865 176.359 174.600 -0.177 0.000 1.030 59 S CA 1.636 59.802 58.200 -0.056 0.000 1.003 59 S CB -0.243 63.017 63.200 0.101 0.000 0.813 59 S HN 0.354 nan 8.310 nan 0.000 0.477 60 K N 1.090 121.265 120.400 -0.375 0.000 2.097 60 K HA -0.116 4.204 4.320 0.000 0.000 0.206 60 K C 2.437 178.932 176.600 -0.174 0.000 1.049 60 K CA 1.532 57.581 56.287 -0.395 0.000 0.933 60 K CB -0.153 32.034 32.500 -0.523 0.000 0.717 60 K HN 0.570 nan 8.250 nan 0.000 0.442 61 Q N 0.123 119.848 119.800 -0.126 0.000 2.163 61 Q HA 0.003 4.343 4.340 0.000 0.000 0.198 61 Q C 2.160 178.132 176.000 -0.046 0.000 0.954 61 Q CA 0.778 56.541 55.803 -0.066 0.000 0.851 61 Q CB 0.085 28.794 28.738 -0.049 0.000 0.928 61 Q HN 0.273 nan 8.270 nan 0.000 0.459 62 L N 1.019 122.215 121.223 -0.045 0.000 2.127 62 L HA -0.078 4.262 4.340 0.000 0.000 0.211 62 L C 1.322 178.183 176.870 -0.015 0.000 1.089 62 L CA 0.809 55.636 54.840 -0.022 0.000 0.757 62 L CB -0.714 41.337 42.059 -0.014 0.000 0.899 62 L HN 0.274 nan 8.230 nan 0.000 0.434 63 T N -4.611 109.929 114.554 -0.024 0.000 2.925 63 T HA 0.241 4.591 4.350 0.000 0.000 0.285 63 T C 0.801 175.494 174.700 -0.011 0.000 1.021 63 T CA -0.820 61.276 62.100 -0.007 0.000 1.042 63 T CB 2.109 70.981 68.868 0.007 0.000 1.037 63 T HN 0.072 nan 8.240 nan 0.000 0.481 64 E N 1.927 122.130 120.200 0.005 0.000 2.048 64 E HA -0.254 4.097 4.350 0.000 0.000 0.202 64 E C 1.012 177.614 176.600 0.002 0.000 1.021 64 E CA 2.176 58.580 56.400 0.006 0.000 0.825 64 E CB -0.148 29.561 29.700 0.016 0.000 0.756 64 E HN 0.962 nan 8.360 nan 0.000 0.454 65 N N -3.706 115.001 118.700 0.011 0.000 1.855 65 N HA -0.008 4.732 4.740 0.000 0.000 0.227 65 N C 1.151 176.683 175.510 0.037 0.000 1.470 65 N CA 0.539 53.597 53.050 0.013 0.000 0.703 65 N CB -0.642 37.857 38.487 0.020 0.000 1.030 65 N HN 0.080 nan 8.380 nan 0.000 0.600 66 G N 0.337 109.168 108.800 0.052 0.000 2.501 66 G HA2 -0.026 3.934 3.960 0.000 0.000 0.220 66 G HA3 -0.026 3.934 3.960 0.000 0.000 0.220 66 G C 1.515 176.488 174.900 0.122 0.000 1.114 66 G CA 1.017 46.173 45.100 0.093 0.000 0.757 66 G HN 0.558 nan 8.290 nan 0.000 0.559 67 A N 0.995 123.853 122.820 0.063 0.000 1.845 67 A HA -0.053 4.267 4.320 0.000 0.000 0.215 67 A C 2.183 179.834 177.584 0.111 0.000 1.195 67 A CA 2.169 54.225 52.037 0.033 0.000 0.616 67 A CB -0.474 18.328 19.000 -0.329 0.000 0.832 67 A HN 0.362 nan 8.150 nan 0.000 0.443 68 E N 0.277 120.554 120.200 0.129 0.000 2.077 68 E HA -0.109 4.241 4.350 0.000 0.000 0.193 68 E C 2.224 178.922 176.600 0.163 0.000 0.989 68 E CA 1.604 58.128 56.400 0.208 0.000 0.800 68 E CB -0.394 29.389 29.700 0.138 0.000 0.746 68 E HN 0.479 nan 8.360 nan 0.000 0.452 69 S N -0.732 115.056 115.700 0.147 0.000 2.359 69 S HA -0.157 4.313 4.470 0.000 0.000 0.224 69 S C 2.002 176.734 174.600 0.219 0.000 1.035 69 S CA 1.272 59.562 58.200 0.149 0.000 1.018 69 S CB -0.378 62.900 63.200 0.129 0.000 0.876 69 S HN 0.177 nan 8.310 nan 0.000 0.448 70 V N 1.661 121.750 119.914 0.293 0.000 2.343 70 V HA -0.137 3.983 4.120 0.000 0.000 0.247 70 V C 2.224 178.663 176.094 0.575 0.000 1.051 70 V CA 1.615 64.169 62.300 0.424 0.000 1.036 70 V CB -0.606 31.527 31.823 0.516 0.000 0.654 70 V HN 0.387 nan 8.190 nan 0.000 0.451 71 L N -0.367 121.146 121.223 0.483 0.000 2.056 71 L HA -0.141 4.199 4.340 0.000 0.000 0.207 71 L C 2.466 179.517 176.870 0.302 0.000 1.078 71 L CA 1.859 56.931 54.840 0.387 0.000 0.749 71 L CB -0.746 41.324 42.059 0.019 0.000 0.901 71 L HN 0.222 nan 8.230 nan 0.000 0.433 72 Q N -0.399 119.528 119.800 0.211 0.000 2.061 72 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 72 Q C 2.319 178.443 176.000 0.207 0.000 0.984 72 Q CA 2.161 58.057 55.803 0.156 0.000 0.846 72 Q CB -0.651 28.149 28.738 0.104 0.000 0.902 72 Q HN 0.508 nan 8.270 nan 0.000 0.421 73 V N 0.428 120.486 119.914 0.240 0.000 2.287 73 V HA -0.267 3.853 4.120 0.000 0.000 0.248 73 V C 2.142 178.396 176.094 0.267 0.000 1.053 73 V CA 1.887 64.341 62.300 0.256 0.000 1.027 73 V CB -0.796 31.154 31.823 0.211 0.000 0.646 73 V HN 0.197 nan 8.190 nan 0.000 0.447 74 F N 0.058 120.153 119.950 0.242 0.000 2.171 74 F HA -0.126 4.401 4.527 0.000 0.000 0.300 74 F C 2.638 178.533 175.800 0.159 0.000 1.090 74 F CA 1.585 59.703 58.000 0.198 0.000 1.293 74 F CB -0.359 38.759 39.000 0.197 0.000 1.013 74 F HN -0.021 nan 8.300 nan 0.000 0.486 75 R N 0.294 120.990 120.500 0.327 0.000 2.057 75 R HA -0.121 4.219 4.340 0.000 0.000 0.229 75 R C 2.084 178.499 176.300 0.191 0.000 1.136 75 R CA 1.583 57.804 56.100 0.202 0.000 0.952 75 R CB -0.692 29.687 30.300 0.131 0.000 0.848 75 R HN 0.375 nan 8.270 nan 0.000 0.430 76 E N 0.672 121.005 120.200 0.221 0.000 2.118 76 E HA -0.181 4.169 4.350 0.000 0.000 0.195 76 E C 2.010 178.846 176.600 0.393 0.000 0.992 76 E CA 1.199 57.753 56.400 0.256 0.000 0.804 76 E CB -0.131 29.692 29.700 0.204 0.000 0.741 76 E HN 0.325 nan 8.360 nan 0.000 0.458 77 A N 1.999 125.068 122.820 0.415 0.000 1.902 77 A HA -0.215 4.105 4.320 0.000 0.000 0.217 77 A C 2.137 179.763 177.584 0.071 0.000 1.181 77 A CA 1.339 53.479 52.037 0.171 0.000 0.623 77 A CB -0.337 18.669 19.000 0.010 0.000 0.818 77 A HN -0.017 nan 8.150 nan 0.000 0.443 78 K N 0.081 120.544 120.400 0.105 0.000 2.057 78 K HA -0.098 4.222 4.320 0.000 0.000 0.207 78 K C 2.140 178.761 176.600 0.035 0.000 1.049 78 K CA 1.506 57.822 56.287 0.049 0.000 0.931 78 K CB -0.484 32.065 32.500 0.082 0.000 0.714 78 K HN 0.364 nan 8.250 nan 0.000 0.440 79 A N 0.926 123.793 122.820 0.077 0.000 1.969 79 A HA -0.153 4.167 4.320 0.000 0.000 0.218 79 A C 1.919 179.544 177.584 0.068 0.000 1.169 79 A CA 1.738 53.814 52.037 0.066 0.000 0.635 79 A CB -0.418 18.630 19.000 0.081 0.000 0.810 79 A HN 0.438 nan 8.150 nan 0.000 0.445 80 E N -1.127 119.137 120.200 0.106 0.000 2.333 80 E HA 0.080 4.430 4.350 0.000 0.000 0.198 80 E C 1.241 177.854 176.600 0.022 0.000 1.007 80 E CA 1.289 57.755 56.400 0.110 0.000 0.845 80 E CB -0.211 29.596 29.700 0.178 0.000 0.766 80 E HN 0.718 nan 8.360 nan 0.000 0.507 81 G N -1.607 107.176 108.800 -0.027 0.000 2.421 81 G HA2 -0.148 3.812 3.960 0.000 0.000 0.188 81 G HA3 -0.148 3.812 3.960 0.000 0.000 0.188 81 G C 0.339 175.130 174.900 -0.183 0.000 1.001 81 G CA -0.122 44.933 45.100 -0.076 0.000 0.693 81 G HN 0.540 nan 8.290 nan 0.000 0.479 82 A N 0.688 123.366 122.820 -0.236 0.000 2.511 82 A HA 0.466 4.786 4.320 0.000 0.000 0.242 82 A C 0.363 177.669 177.584 -0.462 0.000 1.069 82 A CA 0.917 52.648 52.037 -0.511 0.000 0.763 82 A CB 0.249 19.055 19.000 -0.323 0.000 1.001 82 A HN 0.404 nan 8.150 nan 0.000 0.498 83 D N 2.342 122.307 120.400 -0.724 0.000 2.608 83 D HA 0.241 4.881 4.640 0.000 0.000 0.224 83 D C -0.292 175.921 176.300 -0.145 0.000 1.123 83 D CA 0.014 53.816 54.000 -0.329 0.000 1.030 83 D CB -0.451 40.199 40.800 -0.249 0.000 1.093 83 D HN 0.245 nan 8.370 nan 0.000 0.497 84 I N 1.872 122.405 120.570 -0.061 0.000 2.377 84 I HA 0.258 4.428 4.170 0.000 0.000 0.293 84 I C 0.389 176.541 176.117 0.058 0.000 0.987 84 I CA -0.540 60.802 61.300 0.070 0.000 1.185 84 I CB 1.544 39.639 38.000 0.158 0.000 1.341 84 I HN 0.022 nan 8.210 nan 0.000 0.455 85 T N 6.727 121.317 114.554 0.061 0.000 2.786 85 T HA 0.547 4.897 4.350 0.000 0.000 0.283 85 T C 0.048 174.764 174.700 0.027 0.000 0.992 85 T CA -0.367 61.754 62.100 0.035 0.000 0.954 85 T CB 1.176 70.058 68.868 0.023 0.000 0.934 85 T HN 0.176 nan 8.240 nan 0.000 0.440 86 I N 4.668 125.249 120.570 0.018 0.000 2.312 86 I HA 0.385 4.555 4.170 0.000 0.000 0.290 86 I C -0.404 175.708 176.117 -0.007 0.000 1.008 86 I CA -0.875 60.423 61.300 -0.002 0.000 1.226 86 I CB 0.981 38.982 38.000 0.001 0.000 1.371 86 I HN 0.502 nan 8.210 nan 0.000 0.468 87 I N 7.314 127.885 120.570 0.001 0.000 2.312 87 I HA 0.274 4.444 4.170 0.000 0.000 0.290 87 I C 0.092 176.225 176.117 0.027 0.000 1.008 87 I CA -0.084 61.221 61.300 0.008 0.000 1.226 87 I CB 0.970 38.978 38.000 0.014 0.000 1.371 87 I HN 0.275 nan 8.210 nan 0.000 0.468 88 L N 5.901 127.121 121.223 -0.004 0.000 2.287 88 L HA 0.450 4.790 4.340 0.000 0.000 0.280 88 L C 0.358 177.237 176.870 0.016 0.000 1.055 88 L CA -0.042 54.790 54.840 -0.013 0.000 0.863 88 L CB 0.727 42.712 42.059 -0.123 0.000 1.245 88 L HN 0.624 nan 8.230 nan 0.000 0.432 89 S N 0.000 115.739 115.700 0.065 0.000 2.498 89 S HA 0.000 4.470 4.470 0.000 0.000 0.327 89 S CA 0.000 58.235 58.200 0.059 0.000 1.107 89 S CB 0.000 63.233 63.200 0.055 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517