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 1g1q_1_B DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVRDDD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.355 176.519 -0.274 0.000 1.175 1 W CA 0.000 57.289 57.345 -0.093 0.000 1.226 1 W CB 0.000 29.433 29.460 -0.046 0.000 1.126 2 T N -0.772 113.855 114.554 0.121 0.000 2.925 2 T HA 0.746 5.097 4.350 0.001 0.000 0.285 2 T C -1.215 173.257 174.700 -0.379 0.000 1.021 2 T CA -0.468 61.569 62.100 -0.105 0.000 1.042 2 T CB 1.859 70.770 68.868 0.071 0.000 1.037 2 T HN 0.361 nan 8.240 nan 0.000 0.481 3 Y N 0.550 120.670 120.300 -0.301 0.000 2.419 3 Y HA 0.572 5.123 4.550 0.000 0.000 0.328 3 Y C 0.905 176.295 175.900 -0.851 0.000 1.162 3 Y CA -0.726 57.154 58.100 -0.366 0.000 1.174 3 Y CB 1.389 39.793 38.460 -0.094 0.000 1.228 3 Y HN 0.700 nan 8.280 nan 0.000 0.473 4 H N 1.494 120.611 119.070 0.078 0.000 3.046 4 H HA 0.338 4.894 4.556 0.001 0.000 0.363 4 H C -1.672 173.780 175.328 0.207 0.000 1.203 4 H CA -0.950 55.064 56.048 -0.056 0.000 1.169 4 H CB 2.242 31.474 29.762 -0.883 0.000 1.851 4 H HN 0.702 nan 8.280 nan 0.000 0.546 5 Y N -0.682 119.781 120.300 0.272 0.000 2.588 5 Y HA 0.557 5.107 4.550 0.001 0.000 0.343 5 Y C -0.486 175.599 175.900 0.309 0.000 1.065 5 Y CA -1.254 57.045 58.100 0.332 0.000 1.038 5 Y CB 1.017 39.746 38.460 0.448 0.000 1.297 5 Y HN 0.545 nan 8.280 nan 0.000 0.467 6 S N -0.532 115.213 115.700 0.074 0.000 2.586 6 S HA 0.310 4.780 4.470 0.001 0.000 0.274 6 S C 0.664 175.266 174.600 0.003 0.000 1.281 6 S CA 0.013 58.089 58.200 -0.207 0.000 1.035 6 S CB 1.180 63.967 63.200 -0.688 0.000 0.962 6 S HN 1.013 nan 8.310 nan 0.000 0.512 7 T N -1.294 113.241 114.554 -0.031 0.000 3.100 7 T HA 0.197 4.548 4.350 0.001 0.000 0.253 7 T C 0.336 174.933 174.700 -0.172 0.000 1.118 7 T CA 0.107 62.237 62.100 0.050 0.000 1.058 7 T CB -0.209 68.712 68.868 0.088 0.000 0.953 7 T HN 0.422 nan 8.240 nan 0.000 0.515 8 K N 1.263 121.447 120.400 -0.361 0.000 2.281 8 K HA 0.824 5.145 4.320 0.001 0.000 0.242 8 K C -0.567 175.300 176.600 -1.222 0.000 0.971 8 K CA -0.915 54.956 56.287 -0.693 0.000 0.834 8 K CB 1.802 33.927 32.500 -0.624 0.000 1.181 8 K HN 0.186 nan 8.250 nan 0.000 0.435 9 A N 1.464 123.514 122.820 -1.283 0.000 2.306 9 A HA 0.725 5.045 4.320 0.001 0.000 0.314 9 A C -1.212 175.854 177.584 -0.863 0.000 1.164 9 A CA -0.239 51.135 52.037 -1.105 0.000 0.822 9 A CB 0.252 18.779 19.000 -0.789 0.000 1.130 9 A HN 0.583 nan 8.150 nan 0.000 0.496 10 Y N -0.323 119.874 120.300 -0.172 0.000 2.655 10 Y HA 0.486 5.036 4.550 0.000 0.000 0.336 10 Y C 0.875 176.884 175.900 0.182 0.000 1.154 10 Y CA -0.262 57.826 58.100 -0.020 0.000 1.055 10 Y CB 1.357 39.785 38.460 -0.055 0.000 1.295 10 Y HN 0.848 nan 8.280 nan 0.000 0.465 11 S N -0.610 115.293 115.700 0.338 0.000 2.596 11 S HA -0.042 4.428 4.470 0.001 0.000 0.260 11 S C 0.615 175.303 174.600 0.147 0.000 1.336 11 S CA -0.392 57.985 58.200 0.294 0.000 0.993 11 S CB 0.456 63.760 63.200 0.175 0.000 0.923 11 S HN 0.873 nan 8.310 nan 0.000 0.567 12 W N 1.900 122.971 121.300 -0.382 0.000 2.335 12 W HA -0.134 4.526 4.660 0.001 0.000 0.311 12 W C 2.014 178.339 176.519 -0.323 0.000 1.213 12 W CA 1.887 58.755 57.345 -0.795 0.000 1.274 12 W CB -0.535 28.273 29.460 -1.087 0.000 1.148 12 W HN 0.728 nan 8.180 nan 0.000 0.498 13 N N 0.262 119.001 118.700 0.065 0.000 2.149 13 N HA -0.195 4.545 4.740 0.001 0.000 0.188 13 N C 1.583 177.013 175.510 -0.134 0.000 1.019 13 N CA 1.940 54.990 53.050 0.001 0.000 0.857 13 N CB -0.628 37.910 38.487 0.085 0.000 0.997 13 N HN 0.165 nan 8.380 nan 0.000 0.426 14 I N 0.958 121.476 120.570 -0.087 0.000 2.286 14 I HA -0.102 4.068 4.170 0.001 0.000 0.245 14 I C 2.090 178.083 176.117 -0.207 0.000 1.104 14 I CA 0.807 62.027 61.300 -0.133 0.000 1.397 14 I CB -1.238 36.713 38.000 -0.081 0.000 1.072 14 I HN -0.006 nan 8.210 nan 0.000 0.417 15 S N 0.483 116.086 115.700 -0.163 0.000 2.370 15 S HA -0.218 4.252 4.470 0.001 0.000 0.226 15 S C 2.126 176.610 174.600 -0.192 0.000 1.033 15 S CA 1.319 59.442 58.200 -0.127 0.000 1.011 15 S CB -0.341 62.855 63.200 -0.006 0.000 0.852 15 S HN 0.377 nan 8.310 nan 0.000 0.457 16 R N 1.259 121.500 120.500 -0.433 0.000 2.092 16 R HA -0.027 4.314 4.340 0.001 0.000 0.231 16 R C 2.355 178.534 176.300 -0.200 0.000 1.119 16 R CA 1.285 57.143 56.100 -0.404 0.000 0.970 16 R CB -0.109 29.804 30.300 -0.646 0.000 0.864 16 R HN 0.277 nan 8.270 nan 0.000 0.440 17 K N -0.469 119.823 120.400 -0.179 0.000 2.002 17 K HA -0.234 4.086 4.320 0.001 0.000 0.209 17 K C 2.009 178.537 176.600 -0.120 0.000 1.048 17 K CA 1.731 57.934 56.287 -0.138 0.000 0.930 17 K CB -0.392 32.027 32.500 -0.135 0.000 0.714 17 K HN 0.162 nan 8.250 nan 0.000 0.438 18 Y N 1.271 121.423 120.300 -0.246 0.000 2.102 18 Y HA -0.376 4.174 4.550 0.001 0.000 0.280 18 Y C 2.245 178.069 175.900 -0.127 0.000 1.178 18 Y CA 1.891 59.859 58.100 -0.220 0.000 1.146 18 Y CB -0.600 37.705 38.460 -0.260 0.000 0.968 18 Y HN 0.187 nan 8.280 nan 0.000 0.504 19 c N 0.197 118.898 118.600 0.167 0.000 2.446 19 c HA -0.167 4.404 4.570 0.001 0.000 0.277 19 c C 2.564 176.631 174.090 -0.038 0.000 1.275 19 c CA 1.332 57.766 56.329 0.176 0.000 1.727 19 c CB -1.116 41.493 42.510 0.164 0.000 2.010 19 c HN 0.623 nan 8.230 nan 0.000 0.486 20 Q N 0.470 120.208 119.800 -0.104 0.000 2.297 20 Q HA -0.088 4.253 4.340 0.001 0.000 0.204 20 Q C 1.659 177.538 176.000 -0.202 0.000 0.962 20 Q CA 0.984 56.703 55.803 -0.140 0.000 0.879 20 Q CB -0.257 28.413 28.738 -0.113 0.000 0.947 20 Q HN 0.757 nan 8.270 nan 0.000 0.462 21 N N 0.049 118.593 118.700 -0.261 0.000 2.300 21 N HA -0.054 4.687 4.740 0.001 0.000 0.179 21 N C 1.486 176.737 175.510 -0.431 0.000 1.016 21 N CA 0.568 53.432 53.050 -0.308 0.000 0.876 21 N CB 0.203 38.502 38.487 -0.313 0.000 0.979 21 N HN 0.122 nan 8.380 nan 0.000 0.432 22 R N -1.113 118.994 120.500 -0.656 0.000 2.191 22 R HA 0.147 4.488 4.340 0.001 0.000 0.196 22 R C 0.282 175.944 176.300 -1.063 0.000 0.991 22 R CA 0.502 55.992 56.100 -1.016 0.000 1.075 22 R CB 0.307 29.613 30.300 -1.656 0.000 1.040 22 R HN 0.168 nan 8.270 nan 0.000 0.526 23 Y N -1.129 118.996 120.300 -0.293 0.000 3.326 23 Y HA 0.352 4.902 4.550 0.001 0.000 0.306 23 Y C 1.831 177.567 175.900 -0.273 0.000 1.652 23 Y CA -0.615 57.306 58.100 -0.298 0.000 0.810 23 Y CB -0.134 38.121 38.460 -0.343 0.000 1.269 23 Y HN -0.349 nan 8.280 nan 0.000 0.744 24 T N -1.117 113.335 114.554 -0.170 0.000 2.990 24 T HA 0.155 4.505 4.350 0.001 0.000 0.237 24 T C -0.313 174.189 174.700 -0.329 0.000 1.009 24 T CA 1.097 62.994 62.100 -0.338 0.000 1.195 24 T CB 0.117 68.606 68.868 -0.631 0.000 0.885 24 T HN 0.422 nan 8.240 nan 0.000 0.424 25 D N -1.428 118.684 120.400 -0.480 0.000 2.792 25 D HA 0.304 4.944 4.640 0.001 0.000 0.335 25 D C -1.380 174.930 176.300 0.017 0.000 1.353 25 D CA -0.607 53.300 54.000 -0.155 0.000 0.839 25 D CB 0.836 41.639 40.800 0.005 0.000 1.396 25 D HN 0.006 nan 8.370 nan 0.000 0.479 26 L N 1.291 122.579 121.223 0.108 0.000 2.456 26 L HA 0.181 4.521 4.340 0.001 0.000 0.272 26 L C 0.777 177.836 176.870 0.315 0.000 1.189 26 L CA -0.574 54.367 54.840 0.167 0.000 0.846 26 L CB 0.754 42.855 42.059 0.071 0.000 1.111 26 L HN 0.251 nan 8.230 nan 0.000 0.475 27 V N 1.082 121.142 119.914 0.244 0.000 2.814 27 V HA 0.283 4.403 4.120 0.001 0.000 0.307 27 V C 0.449 176.460 176.094 -0.137 0.000 1.089 27 V CA -0.545 61.774 62.300 0.031 0.000 1.212 27 V CB 0.135 31.914 31.823 -0.073 0.000 0.912 27 V HN 0.809 nan 8.190 nan 0.000 0.497 28 A N 5.562 127.979 122.820 -0.671 0.000 2.337 28 A HA 0.876 5.196 4.320 0.001 0.000 0.329 28 A C -0.461 176.381 177.584 -1.237 0.000 1.146 28 A CA -0.886 50.571 52.037 -0.967 0.000 0.800 28 A CB 0.919 19.472 19.000 -0.746 0.000 1.220 28 A HN 0.896 nan 8.150 nan 0.000 0.472 29 I N 1.134 120.569 120.570 -1.891 0.000 2.474 29 I HA 0.293 4.464 4.170 0.001 0.000 0.294 29 I C 0.595 176.447 176.117 -0.440 0.000 1.005 29 I CA -0.247 60.595 61.300 -0.762 0.000 1.113 29 I CB 2.266 40.092 38.000 -0.292 0.000 1.289 29 I HN 0.900 nan 8.210 nan 0.000 0.436 30 Q N 3.351 123.127 119.800 -0.040 0.000 2.431 30 Q HA 0.168 4.508 4.340 0.001 0.000 0.244 30 Q C -0.444 175.602 176.000 0.078 0.000 0.880 30 Q CA 0.215 56.037 55.803 0.033 0.000 0.954 30 Q CB 0.647 29.407 28.738 0.037 0.000 1.105 30 Q HN 0.828 nan 8.270 nan 0.000 0.558 31 N N -1.855 116.895 118.700 0.083 0.000 3.106 31 N HA 0.161 4.901 4.740 0.001 0.000 0.253 31 N C -0.285 175.261 175.510 0.060 0.000 1.506 31 N CA -0.707 52.382 53.050 0.064 0.000 0.876 31 N CB 0.576 39.087 38.487 0.040 0.000 1.452 31 N HN -0.372 nan 8.380 nan 0.000 0.542 32 K N -0.202 120.215 120.400 0.029 0.000 2.288 32 K HA 0.077 4.398 4.320 0.001 0.000 0.201 32 K C 0.596 177.216 176.600 0.033 0.000 1.048 32 K CA 0.653 56.948 56.287 0.013 0.000 0.956 32 K CB -0.551 31.941 32.500 -0.013 0.000 0.746 32 K HN 0.476 nan 8.250 nan 0.000 0.461 33 N N 1.689 120.414 118.700 0.042 0.000 2.084 33 N HA -0.146 4.595 4.740 0.001 0.000 0.190 33 N C 1.619 177.189 175.510 0.100 0.000 1.030 33 N CA 1.144 54.228 53.050 0.056 0.000 0.849 33 N CB -0.107 38.402 38.487 0.036 0.000 1.012 33 N HN 0.411 nan 8.380 nan 0.000 0.423 34 E N 0.732 121.001 120.200 0.115 0.000 2.085 34 E HA -0.110 4.240 4.350 0.001 0.000 0.194 34 E C 2.072 178.735 176.600 0.106 0.000 0.994 34 E CA 0.705 57.206 56.400 0.168 0.000 0.801 34 E CB -0.122 29.709 29.700 0.219 0.000 0.743 34 E HN 0.367 nan 8.360 nan 0.000 0.453 35 I N 1.277 121.894 120.570 0.079 0.000 2.226 35 I HA -0.265 3.906 4.170 0.001 0.000 0.245 35 I C 2.334 178.462 176.117 0.018 0.000 1.100 35 I CA 1.483 62.814 61.300 0.051 0.000 1.374 35 I CB -0.365 37.670 38.000 0.059 0.000 1.057 35 I HN 0.112 nan 8.210 nan 0.000 0.413 36 D N 0.263 120.685 120.400 0.036 0.000 2.117 36 D HA -0.281 4.360 4.640 0.001 0.000 0.197 36 D C 2.180 178.493 176.300 0.021 0.000 0.987 36 D CA 1.341 55.355 54.000 0.023 0.000 0.829 36 D CB -0.146 40.676 40.800 0.037 0.000 0.961 36 D HN 0.326 nan 8.370 nan 0.000 0.460 37 Y N 0.657 120.926 120.300 -0.053 0.000 2.145 37 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 37 Y C 1.958 177.769 175.900 -0.149 0.000 1.145 37 Y CA 1.507 59.567 58.100 -0.067 0.000 1.148 37 Y CB -0.367 38.083 38.460 -0.017 0.000 0.981 37 Y HN 0.019 nan 8.280 nan 0.000 0.507 38 L N 0.117 121.213 121.223 -0.211 0.000 2.046 38 L HA -0.251 4.089 4.340 0.001 0.000 0.208 38 L C 2.256 178.907 176.870 -0.365 0.000 1.077 38 L CA 1.840 56.432 54.840 -0.415 0.000 0.747 38 L CB -0.764 41.046 42.059 -0.414 0.000 0.896 38 L HN 0.268 nan 8.230 nan 0.000 0.432 39 N N 0.310 118.875 118.700 -0.224 0.000 2.289 39 N HA -0.205 4.535 4.740 0.001 0.000 0.184 39 N C 1.745 177.148 175.510 -0.180 0.000 1.016 39 N CA 1.193 54.146 53.050 -0.163 0.000 0.872 39 N CB 0.112 38.555 38.487 -0.073 0.000 0.973 39 N HN 0.373 nan 8.380 nan 0.000 0.433 40 K N -0.302 119.960 120.400 -0.230 0.000 2.242 40 K HA 0.043 4.363 4.320 0.001 0.000 0.200 40 K C 1.868 178.301 176.600 -0.278 0.000 1.050 40 K CA 1.177 57.336 56.287 -0.214 0.000 0.981 40 K CB -0.332 32.065 32.500 -0.171 0.000 0.795 40 K HN 0.165 nan 8.250 nan 0.000 0.477 41 V N 0.421 120.075 119.914 -0.433 0.000 2.488 41 V HA 0.092 4.212 4.120 0.001 0.000 0.246 41 V C 1.320 177.211 176.094 -0.337 0.000 1.046 41 V CA 0.275 62.334 62.300 -0.402 0.000 1.053 41 V CB -0.763 30.721 31.823 -0.565 0.000 0.679 41 V HN 0.086 nan 8.190 nan 0.000 0.458 42 L N 3.141 124.115 121.223 -0.415 0.000 2.453 42 L HA 0.300 4.641 4.340 0.001 0.000 0.272 42 L C -1.913 174.738 176.870 -0.365 0.000 1.182 42 L CA -1.462 53.079 54.840 -0.499 0.000 0.858 42 L CB 0.288 41.932 42.059 -0.692 0.000 1.120 42 L HN 0.204 nan 8.230 nan 0.000 0.474 43 P HA 0.007 nan 4.420 nan 0.000 0.277 43 P C -1.170 175.898 177.300 -0.387 0.000 1.240 43 P CA -0.425 62.460 63.100 -0.360 0.000 0.798 43 P CB 0.664 32.108 31.700 -0.426 0.000 0.979 44 Y N 2.582 122.644 120.300 -0.396 0.000 2.425 44 Y HA 0.244 4.794 4.550 0.000 0.000 0.331 44 Y C -1.036 174.533 175.900 -0.551 0.000 1.157 44 Y CA 0.498 58.405 58.100 -0.321 0.000 1.372 44 Y CB 0.152 38.493 38.460 -0.198 0.000 1.253 44 Y HN 0.244 nan 8.280 nan 0.000 0.536 45 Y N 2.892 122.420 120.300 -1.287 0.000 2.433 45 Y HA 0.181 4.731 4.550 0.000 0.000 0.337 45 Y C 0.978 175.944 175.900 -1.556 0.000 1.026 45 Y CA -0.848 56.503 58.100 -1.248 0.000 1.037 45 Y CB 2.020 39.724 38.460 -1.260 0.000 1.245 45 Y HN 0.642 nan 8.280 nan 0.000 0.443 46 S N -0.988 114.142 115.700 -0.951 0.000 2.469 46 S HA -0.116 4.354 4.470 0.001 0.000 0.238 46 S C 1.180 175.430 174.600 -0.585 0.000 0.998 46 S CA 1.476 59.258 58.200 -0.697 0.000 0.957 46 S CB -0.178 62.903 63.200 -0.199 0.000 0.764 46 S HN 0.514 nan 8.310 nan 0.000 0.514 47 S N 0.173 115.613 115.700 -0.434 0.000 2.548 47 S HA 0.350 4.820 4.470 0.001 0.000 0.215 47 S C -0.202 174.300 174.600 -0.162 0.000 0.976 47 S CA -0.410 57.662 58.200 -0.214 0.000 0.908 47 S CB -0.498 62.615 63.200 -0.146 0.000 0.781 47 S HN 0.588 nan 8.310 nan 0.000 0.519 48 Y N -0.728 119.473 120.300 -0.165 0.000 2.922 48 Y HA -0.321 4.229 4.550 0.001 0.000 0.464 48 Y C -0.339 175.454 175.900 -0.178 0.000 1.226 48 Y CA 0.010 58.067 58.100 -0.071 0.000 2.409 48 Y CB -0.902 37.573 38.460 0.025 0.000 1.270 48 Y HN 0.204 nan 8.280 nan 0.000 0.632 49 Y N -1.967 118.359 120.300 0.042 0.000 2.524 49 Y HA 0.477 5.028 4.550 0.001 0.000 0.344 49 Y C -0.512 175.354 175.900 -0.057 0.000 1.012 49 Y CA -1.587 56.509 58.100 -0.007 0.000 1.068 49 Y CB 1.119 39.625 38.460 0.077 0.000 1.249 49 Y HN 0.421 nan 8.280 nan 0.000 0.468 50 W N 4.346 125.816 121.300 0.283 0.000 2.316 50 W HA 0.667 5.328 4.660 0.000 0.000 0.321 50 W C -0.148 176.482 176.519 0.186 0.000 1.203 50 W CA -0.572 56.913 57.345 0.234 0.000 1.214 50 W CB 1.019 30.605 29.460 0.210 0.000 1.169 50 W HN 0.338 nan 8.180 nan 0.000 0.561 51 I N -0.200 120.651 120.570 0.469 0.000 2.910 51 I HA 0.771 4.941 4.170 0.001 0.000 0.310 51 I C 0.676 177.024 176.117 0.385 0.000 1.043 51 I CA -1.357 60.110 61.300 0.278 0.000 1.053 51 I CB 1.801 39.832 38.000 0.052 0.000 1.242 51 I HN 0.536 nan 8.210 nan 0.000 0.452 52 G N 4.384 113.408 108.800 0.373 0.000 3.316 52 G HA2 0.423 4.383 3.960 0.001 0.000 0.255 52 G HA3 0.423 4.383 3.960 0.001 0.000 0.255 52 G C -0.456 174.727 174.900 0.473 0.000 0.880 52 G CA 0.004 45.372 45.100 0.447 0.000 1.956 52 G HN 0.585 nan 8.290 nan 0.000 0.634 53 I N 0.143 120.880 120.570 0.279 0.000 2.619 53 I HA 0.608 4.778 4.170 0.001 0.000 0.292 53 I C -1.204 174.965 176.117 0.086 0.000 1.100 53 I CA -1.131 60.144 61.300 -0.041 0.000 1.043 53 I CB 1.979 39.528 38.000 -0.752 0.000 1.239 53 I HN 0.074 nan 8.210 nan 0.000 0.420 54 R N 5.163 125.717 120.500 0.089 0.000 2.867 54 R HA 0.485 4.825 4.340 0.001 0.000 0.268 54 R C -1.290 174.937 176.300 -0.122 0.000 1.014 54 R CA -1.002 55.099 56.100 0.000 0.000 0.946 54 R CB 1.952 32.153 30.300 -0.164 0.000 1.208 54 R HN 0.517 nan 8.270 nan 0.000 0.477 55 K N 1.597 121.681 120.400 -0.526 0.000 2.213 55 K HA 0.359 4.679 4.320 0.001 0.000 0.270 55 K C -0.932 175.365 176.600 -0.506 0.000 1.002 55 K CA -0.231 55.490 56.287 -0.944 0.000 0.868 55 K CB 0.701 32.248 32.500 -1.589 0.000 1.093 55 K HN 0.548 nan 8.250 nan 0.000 0.454 56 N N 4.747 123.212 118.700 -0.393 0.000 2.483 56 N HA 0.134 4.875 4.740 0.001 0.000 0.267 56 N C -0.539 174.838 175.510 -0.222 0.000 0.998 56 N CA -0.789 52.120 53.050 -0.236 0.000 0.918 56 N CB 1.103 39.503 38.487 -0.145 0.000 1.215 56 N HN 0.821 nan 8.380 nan 0.000 0.500 57 N N 2.918 121.502 118.700 -0.194 0.000 3.797 57 N HA -0.335 4.405 4.740 0.001 0.000 0.211 57 N C -0.066 175.328 175.510 -0.193 0.000 0.241 57 N CA 1.668 54.626 53.050 -0.153 0.000 2.596 57 N CB -0.589 37.837 38.487 -0.101 0.000 1.344 57 N HN 0.535 nan 8.380 nan 0.000 0.365 58 K N 0.313 120.601 120.400 -0.187 0.000 2.603 58 K HA 0.282 4.602 4.320 0.001 0.000 0.195 58 K C -1.042 175.457 176.600 -0.168 0.000 1.213 58 K CA 0.102 56.278 56.287 -0.185 0.000 1.084 58 K CB 1.596 34.049 32.500 -0.079 0.000 0.981 58 K HN 0.300 nan 8.250 nan 0.000 0.577 59 T N 0.796 115.229 114.554 -0.202 0.000 2.788 59 T HA 0.281 4.632 4.350 0.001 0.000 0.296 59 T C -0.917 173.693 174.700 -0.151 0.000 1.009 59 T CA -0.538 61.510 62.100 -0.086 0.000 0.949 59 T CB 0.378 69.237 68.868 -0.016 0.000 0.946 59 T HN 0.087 nan 8.240 nan 0.000 0.453 60 W N 2.701 124.007 121.300 0.010 0.000 2.304 60 W HA 0.435 5.095 4.660 0.000 0.000 0.313 60 W C 0.541 176.969 176.519 -0.152 0.000 1.323 60 W CA -0.299 57.007 57.345 -0.065 0.000 1.223 60 W CB 0.538 29.987 29.460 -0.018 0.000 1.237 60 W HN 0.394 nan 8.180 nan 0.000 0.535 61 T N 2.683 117.242 114.554 0.010 0.000 2.861 61 T HA 0.224 4.574 4.350 0.001 0.000 0.287 61 T C -1.149 173.528 174.700 -0.039 0.000 1.003 61 T CA -0.843 61.251 62.100 -0.011 0.000 0.977 61 T CB 0.653 69.556 68.868 0.058 0.000 0.996 61 T HN 0.185 nan 8.240 nan 0.000 0.448 62 W N 3.380 124.772 121.300 0.154 0.000 2.368 62 W HA 0.297 4.958 4.660 0.001 0.000 0.316 62 W C 1.838 178.446 176.519 0.149 0.000 1.375 62 W CA -0.770 56.655 57.345 0.133 0.000 1.261 62 W CB 0.131 29.651 29.460 0.099 0.000 1.298 62 W HN 0.615 nan 8.180 nan 0.000 0.539 63 V N 1.934 122.065 119.914 0.362 0.000 2.392 63 V HA -0.164 3.956 4.120 0.001 0.000 0.249 63 V C 1.722 177.985 176.094 0.281 0.000 1.059 63 V CA 2.318 64.794 62.300 0.292 0.000 1.051 63 V CB -1.149 30.869 31.823 0.325 0.000 0.658 63 V HN 0.768 nan 8.190 nan 0.000 0.455 64 G N 0.209 109.215 108.800 0.343 0.000 2.551 64 G HA2 -0.031 3.930 3.960 0.001 0.000 0.216 64 G HA3 -0.031 3.930 3.960 0.001 0.000 0.216 64 G C 1.523 176.625 174.900 0.338 0.000 1.137 64 G CA 1.216 46.530 45.100 0.356 0.000 0.798 64 G HN 0.732 nan 8.290 nan 0.000 0.536 65 T N -3.574 111.167 114.554 0.311 0.000 2.975 65 T HA 0.274 4.624 4.350 0.001 0.000 0.257 65 T C 1.186 176.025 174.700 0.232 0.000 1.003 65 T CA 0.449 62.703 62.100 0.258 0.000 0.932 65 T CB 0.394 69.395 68.868 0.221 0.000 1.087 65 T HN 0.044 nan 8.240 nan 0.000 0.512 66 K N 0.463 121.013 120.400 0.250 0.000 3.472 66 K HA -0.122 4.198 4.320 0.001 0.000 0.315 66 K C -0.332 176.394 176.600 0.210 0.000 1.320 66 K CA 0.902 57.309 56.287 0.199 0.000 0.962 66 K CB -1.823 30.766 32.500 0.147 0.000 1.251 66 K HN 0.580 nan 8.250 nan 0.000 0.443 67 K N 0.290 120.863 120.400 0.288 0.000 2.144 67 K HA 0.601 4.921 4.320 0.001 0.000 0.270 67 K C 0.392 177.194 176.600 0.337 0.000 1.005 67 K CA 0.038 56.503 56.287 0.297 0.000 0.932 67 K CB 1.290 33.977 32.500 0.312 0.000 1.021 67 K HN 0.214 nan 8.250 nan 0.000 0.462 68 A N 2.105 125.075 122.820 0.250 0.000 2.332 68 A HA 0.209 4.530 4.320 0.001 0.000 0.258 68 A C -0.426 177.325 177.584 0.278 0.000 1.087 68 A CA -0.560 51.602 52.037 0.208 0.000 0.802 68 A CB 0.249 19.346 19.000 0.161 0.000 1.042 68 A HN 0.643 nan 8.150 nan 0.000 0.489 69 L N 1.621 122.977 121.223 0.222 0.000 2.453 69 L HA 0.400 4.741 4.340 0.001 0.000 0.272 69 L C 0.915 177.954 176.870 0.281 0.000 1.182 69 L CA 1.022 56.033 54.840 0.286 0.000 0.858 69 L CB 0.448 42.644 42.059 0.228 0.000 1.120 69 L HN 0.903 nan 8.230 nan 0.000 0.474 70 T N 0.553 115.290 114.554 0.304 0.000 2.937 70 T HA 0.399 4.749 4.350 0.001 0.000 0.283 70 T C 0.872 175.674 174.700 0.170 0.000 1.012 70 T CA -0.757 61.469 62.100 0.210 0.000 0.997 70 T CB 0.858 69.838 68.868 0.187 0.000 1.136 70 T HN 0.568 nan 8.240 nan 0.000 0.551 71 N N 0.386 119.158 118.700 0.119 0.000 2.270 71 N HA -0.057 4.683 4.740 0.001 0.000 0.181 71 N C 1.550 177.089 175.510 0.049 0.000 1.016 71 N CA 0.840 53.937 53.050 0.078 0.000 0.870 71 N CB -0.248 38.278 38.487 0.064 0.000 0.979 71 N HN 0.652 nan 8.380 nan 0.000 0.431 72 E N 1.248 121.488 120.200 0.067 0.000 2.085 72 E HA -0.080 4.270 4.350 0.001 0.000 0.194 72 E C 1.836 178.467 176.600 0.050 0.000 0.994 72 E CA 1.396 57.826 56.400 0.050 0.000 0.801 72 E CB -0.260 29.477 29.700 0.061 0.000 0.743 72 E HN 0.376 nan 8.360 nan 0.000 0.453 73 A N 0.635 123.527 122.820 0.119 0.000 1.984 73 A HA -0.043 4.277 4.320 0.001 0.000 0.214 73 A C 1.144 178.743 177.584 0.025 0.000 1.173 73 A CA 0.032 52.183 52.037 0.190 0.000 0.673 73 A CB -0.154 19.099 19.000 0.420 0.000 0.830 73 A HN 0.115 nan 8.150 nan 0.000 0.453 74 E N 1.027 121.190 120.200 -0.062 0.000 2.652 74 E HA -0.120 4.230 4.350 0.001 0.000 0.255 74 E C -0.859 175.238 176.600 -0.838 0.000 0.952 74 E CA 0.595 56.731 56.400 -0.440 0.000 0.947 74 E CB 0.022 29.649 29.700 -0.121 0.000 0.912 74 E HN 0.354 nan 8.360 nan 0.000 0.489 75 N N 4.780 122.442 118.700 -1.731 0.000 2.545 75 N HA 0.112 4.852 4.740 0.001 0.000 0.283 75 N C -1.430 173.447 175.510 -1.055 0.000 1.596 75 N CA -0.439 51.799 53.050 -1.354 0.000 0.862 75 N CB 0.098 37.705 38.487 -1.466 0.000 1.422 75 N HN 0.347 nan 8.380 nan 0.000 0.489 76 W N 1.734 122.727 121.300 -0.512 0.000 2.257 76 W HA 0.290 4.951 4.660 0.001 0.000 0.337 76 W C 1.169 177.627 176.519 -0.103 0.000 1.321 76 W CA -0.585 56.658 57.345 -0.170 0.000 1.267 76 W CB 0.425 29.823 29.460 -0.103 0.000 1.187 76 W HN 0.119 nan 8.180 nan 0.000 0.565 77 A N 3.049 126.046 122.820 0.294 0.000 2.346 77 A HA 0.093 4.414 4.320 0.001 0.000 0.252 77 A C 0.106 177.786 177.584 0.160 0.000 1.089 77 A CA -0.655 51.509 52.037 0.211 0.000 0.797 77 A CB 0.143 19.345 19.000 0.336 0.000 1.047 77 A HN 0.594 nan 8.150 nan 0.000 0.494 78 D N 0.621 121.075 120.400 0.090 0.000 2.533 78 D HA 0.047 4.688 4.640 0.001 0.000 0.236 78 D C 0.538 176.873 176.300 0.058 0.000 1.137 78 D CA 1.444 55.478 54.000 0.057 0.000 0.867 78 D CB -0.064 40.753 40.800 0.027 0.000 1.170 78 D HN 0.642 nan 8.370 nan 0.000 0.474 79 N N 0.040 118.759 118.700 0.033 0.000 2.984 79 N HA -0.148 4.593 4.740 0.001 0.000 0.227 79 N C -0.669 174.836 175.510 -0.009 0.000 0.903 79 N CA 0.525 53.582 53.050 0.012 0.000 0.995 79 N CB -0.234 38.267 38.487 0.024 0.000 1.065 79 N HN 0.423 nan 8.380 nan 0.000 0.585 80 E N 0.686 120.884 120.200 -0.004 0.000 2.221 80 E HA 0.417 4.768 4.350 0.001 0.000 0.268 80 E C -2.372 173.936 176.600 -0.485 0.000 0.933 80 E CA -1.625 54.720 56.400 -0.092 0.000 0.809 80 E CB 1.430 31.220 29.700 0.150 0.000 1.190 80 E HN 0.032 nan 8.360 nan 0.000 0.406 81 P HA 0.162 nan 4.420 nan 0.000 0.276 81 P C -0.056 177.122 177.300 -0.203 0.000 1.244 81 P CA -0.269 62.522 63.100 -0.515 0.000 0.801 81 P CB 0.764 32.079 31.700 -0.642 0.000 1.006 82 N N -0.416 118.247 118.700 -0.061 0.000 2.143 82 N HA 0.050 4.791 4.740 0.001 0.000 0.229 82 N C -0.464 175.056 175.510 0.017 0.000 1.294 82 N CA -0.226 52.813 53.050 -0.018 0.000 0.883 82 N CB -0.322 38.168 38.487 0.005 0.000 1.148 82 N HN 0.110 nan 8.380 nan 0.000 0.511 83 N N 0.620 119.344 118.700 0.040 0.000 2.489 83 N HA 0.318 5.059 4.740 0.001 0.000 0.284 83 N C 0.523 176.049 175.510 0.028 0.000 1.158 83 N CA -0.273 52.807 53.050 0.051 0.000 0.965 83 N CB 1.842 40.380 38.487 0.085 0.000 1.195 83 N HN -0.004 nan 8.380 nan 0.000 0.506 84 K N 0.567 120.977 120.400 0.018 0.000 2.504 84 K HA 0.201 4.521 4.320 0.001 0.000 0.203 84 K C 0.203 176.796 176.600 -0.012 0.000 1.350 84 K CA 0.166 56.449 56.287 -0.006 0.000 0.953 84 K CB 0.671 33.167 32.500 -0.008 0.000 1.243 84 K HN 0.397 nan 8.250 nan 0.000 0.534 85 R N 2.215 122.719 120.500 0.008 0.000 2.582 85 R HA 0.123 4.463 4.340 0.001 0.000 0.271 85 R C 0.612 176.913 176.300 0.002 0.000 1.078 85 R CA -0.388 55.717 56.100 0.008 0.000 1.127 85 R CB 0.296 30.613 30.300 0.028 0.000 1.038 85 R HN 0.110 nan 8.270 nan 0.000 0.500 86 N N 1.892 120.585 118.700 -0.013 0.000 2.294 86 N HA -0.212 4.528 4.740 0.001 0.000 0.248 86 N C -0.071 175.417 175.510 -0.037 0.000 1.242 86 N CA 0.809 53.836 53.050 -0.038 0.000 0.848 86 N CB 0.252 38.719 38.487 -0.032 0.000 1.084 86 N HN 0.633 nan 8.380 nan 0.000 0.457 87 N N 1.059 119.691 118.700 -0.113 0.000 2.725 87 N HA -0.195 4.546 4.740 0.001 0.000 0.249 87 N C -0.915 174.459 175.510 -0.227 0.000 1.103 87 N CA 1.332 54.258 53.050 -0.207 0.000 0.707 87 N CB -0.833 37.531 38.487 -0.207 0.000 1.043 87 N HN 0.726 nan 8.380 nan 0.000 0.553 88 E N -0.651 119.490 120.200 -0.098 0.000 2.812 88 E HA 0.054 4.404 4.350 0.001 0.000 0.211 88 E C -0.296 176.324 176.600 0.034 0.000 0.986 88 E CA 0.097 56.502 56.400 0.009 0.000 1.119 88 E CB 0.301 30.065 29.700 0.107 0.000 1.046 88 E HN 0.507 nan 8.360 nan 0.000 0.474 89 D N 0.057 120.423 120.400 -0.056 0.000 2.525 89 D HA 0.040 4.680 4.640 0.001 0.000 0.229 89 D C 0.117 176.442 176.300 0.042 0.000 1.202 89 D CA -0.382 53.656 54.000 0.063 0.000 0.828 89 D CB -0.498 40.214 40.800 -0.147 0.000 1.008 89 D HN -0.071 nan 8.370 nan 0.000 0.493 90 c N 0.579 119.108 118.600 -0.119 0.000 2.401 90 c HA 0.555 5.126 4.570 0.001 0.000 0.365 90 c C 0.375 174.607 174.090 0.237 0.000 1.250 90 c CA -0.570 55.578 56.329 -0.301 0.000 2.131 90 c CB 1.234 43.218 42.510 -0.876 0.000 2.445 90 c HN 0.165 nan 8.230 nan 0.000 0.550 91 V N 3.778 123.880 119.914 0.313 0.000 2.555 91 V HA 0.454 4.574 4.120 0.001 0.000 0.302 91 V C -0.074 176.244 176.094 0.374 0.000 1.038 91 V CA -0.474 61.999 62.300 0.288 0.000 0.887 91 V CB 1.644 33.432 31.823 -0.059 0.000 0.991 91 V HN 0.964 nan 8.190 nan 0.000 0.434 92 E N 4.558 124.831 120.200 0.122 0.000 2.202 92 E HA 0.719 5.069 4.350 0.001 0.000 0.272 92 E C -0.968 175.493 176.600 -0.231 0.000 0.951 92 E CA -0.770 55.572 56.400 -0.096 0.000 0.813 92 E CB 2.858 32.350 29.700 -0.346 0.000 1.151 92 E HN 0.626 nan 8.360 nan 0.000 0.398 93 I N 2.703 123.195 120.570 -0.130 0.000 2.377 93 I HA 0.207 4.377 4.170 0.001 0.000 0.293 93 I C -1.086 174.989 176.117 -0.070 0.000 0.987 93 I CA -1.210 60.043 61.300 -0.079 0.000 1.185 93 I CB 0.701 38.706 38.000 0.008 0.000 1.341 93 I HN 0.608 nan 8.210 nan 0.000 0.455 94 Y N 7.915 128.200 120.300 -0.026 0.000 2.603 94 Y HA 0.197 4.748 4.550 0.000 0.000 0.341 94 Y C 0.316 176.263 175.900 0.079 0.000 1.272 94 Y CA -0.562 57.388 58.100 -0.248 0.000 1.891 94 Y CB -0.770 37.489 38.460 -0.335 0.000 1.910 94 Y HN 0.254 nan 8.280 nan 0.000 0.432 95 I N 3.051 123.886 120.570 0.442 0.000 2.587 95 I HA -0.087 4.083 4.170 0.001 0.000 0.284 95 I C 0.992 177.367 176.117 0.429 0.000 1.134 95 I CA -0.072 61.404 61.300 0.293 0.000 1.410 95 I CB 0.213 38.276 38.000 0.105 0.000 1.392 95 I HN 0.598 nan 8.210 nan 0.000 0.545 96 K N 2.114 122.657 120.400 0.239 0.000 3.088 96 K HA -0.188 4.133 4.320 0.001 0.000 0.273 96 K C 0.462 177.207 176.600 0.242 0.000 1.111 96 K CA 0.615 57.018 56.287 0.194 0.000 0.803 96 K CB -1.029 31.575 32.500 0.173 0.000 1.226 96 K HN 0.695 nan 8.250 nan 0.000 0.485 97 S N 1.074 116.971 115.700 0.327 0.000 2.549 97 S HA 0.118 4.588 4.470 0.001 0.000 0.286 97 S C -0.456 174.175 174.600 0.052 0.000 1.314 97 S CA -1.192 57.170 58.200 0.270 0.000 1.062 97 S CB 0.902 64.126 63.200 0.039 0.000 0.865 97 S HN 0.124 nan 8.310 nan 0.000 0.498 98 P HA -0.055 nan 4.420 nan 0.000 0.221 98 P C 1.029 178.295 177.300 -0.058 0.000 1.150 98 P CA 1.099 64.167 63.100 -0.053 0.000 0.800 98 P CB -0.003 31.655 31.700 -0.069 0.000 0.787 99 S N -1.038 114.613 115.700 -0.082 0.000 2.527 99 S HA 0.403 4.873 4.470 0.001 0.000 0.227 99 S C 1.418 175.950 174.600 -0.114 0.000 1.059 99 S CA 0.320 58.460 58.200 -0.099 0.000 0.919 99 S CB -0.161 62.970 63.200 -0.116 0.000 0.805 99 S HN 0.117 nan 8.310 nan 0.000 0.500 100 A N 2.870 125.591 122.820 -0.165 0.000 3.308 100 A HA 0.543 4.863 4.320 0.001 0.000 0.275 100 A C -2.908 174.662 177.584 -0.023 0.000 0.950 100 A CA -1.458 50.510 52.037 -0.116 0.000 0.987 100 A CB 0.241 19.137 19.000 -0.173 0.000 1.146 100 A HN 0.386 nan 8.150 nan 0.000 0.488 101 P HA 0.067 nan 4.420 nan 0.000 0.261 101 P C 1.147 178.487 177.300 0.066 0.000 1.173 101 P CA 2.185 65.317 63.100 0.053 0.000 0.760 101 P CB 0.736 32.447 31.700 0.019 0.000 0.783 102 G N 2.025 110.890 108.800 0.108 0.000 2.257 102 G HA2 -0.297 3.663 3.960 0.001 0.000 0.267 102 G HA3 -0.297 3.663 3.960 0.001 0.000 0.267 102 G C 0.389 175.364 174.900 0.125 0.000 0.984 102 G CA 0.646 45.804 45.100 0.097 0.000 0.626 102 G HN 0.575 nan 8.290 nan 0.000 0.540 103 K N -0.212 120.278 120.400 0.150 0.000 2.230 103 K HA 0.479 4.799 4.320 0.001 0.000 0.253 103 K C 0.173 176.941 176.600 0.280 0.000 1.008 103 K CA -0.251 56.108 56.287 0.121 0.000 0.910 103 K CB 0.171 32.787 32.500 0.194 0.000 0.994 103 K HN 0.261 nan 8.250 nan 0.000 0.495 104 W N 0.662 121.934 121.300 -0.046 0.000 2.578 104 W HA 0.424 5.085 4.660 0.001 0.000 0.346 104 W C -0.162 176.353 176.519 -0.006 0.000 1.075 104 W CA -0.811 56.424 57.345 -0.182 0.000 1.233 104 W CB 0.417 29.628 29.460 -0.416 0.000 1.358 104 W HN 0.523 nan 8.180 nan 0.000 0.574 105 N N 1.536 120.304 118.700 0.115 0.000 2.369 105 N HA 0.146 4.886 4.740 0.001 0.000 0.287 105 N C -1.409 174.227 175.510 0.210 0.000 1.067 105 N CA -0.436 52.720 53.050 0.177 0.000 0.888 105 N CB 1.303 39.801 38.487 0.018 0.000 1.616 105 N HN 0.323 nan 8.380 nan 0.000 0.482 106 D N 1.100 121.669 120.400 0.282 0.000 2.304 106 D HA 0.474 5.114 4.640 0.001 0.000 0.247 106 D C -0.221 176.227 176.300 0.247 0.000 1.089 106 D CA 0.163 54.331 54.000 0.281 0.000 0.910 106 D CB 1.671 42.641 40.800 0.283 0.000 1.199 106 D HN 0.619 nan 8.370 nan 0.000 0.426 107 E N -0.476 119.905 120.200 0.302 0.000 2.437 107 E HA 0.246 4.597 4.350 0.001 0.000 0.280 107 E C -1.752 175.052 176.600 0.341 0.000 1.044 107 E CA -0.790 55.804 56.400 0.324 0.000 0.826 107 E CB 0.808 30.715 29.700 0.345 0.000 1.358 107 E HN 0.518 nan 8.360 nan 0.000 0.459 108 H N 0.856 120.073 119.070 0.245 0.000 2.886 108 H HA 0.120 4.676 4.556 0.000 0.000 0.329 108 H C 0.669 176.130 175.328 0.221 0.000 1.044 108 H CA 0.599 56.751 56.048 0.174 0.000 1.456 108 H CB 0.557 30.406 29.762 0.144 0.000 1.464 108 H HN 0.592 nan 8.280 nan 0.000 0.573 109 c N 4.742 123.066 118.600 -0.461 0.000 2.422 109 c HA -0.069 4.501 4.570 0.001 0.000 0.286 109 c C 2.421 176.431 174.090 -0.132 0.000 1.412 109 c CA 0.407 56.484 56.329 -0.420 0.000 1.786 109 c CB -1.058 41.141 42.510 -0.518 0.000 1.835 109 c HN 0.771 nan 8.230 nan 0.000 0.533 110 L N -0.193 121.033 121.223 0.006 0.000 2.592 110 L HA 0.084 4.424 4.340 0.001 0.000 0.227 110 L C 1.098 178.185 176.870 0.362 0.000 1.127 110 L CA 0.371 55.355 54.840 0.240 0.000 0.884 110 L CB -0.353 41.895 42.059 0.314 0.000 1.065 110 L HN 0.207 nan 8.230 nan 0.000 0.457 111 K N 2.040 122.736 120.400 0.492 0.000 2.382 111 K HA 0.095 4.416 4.320 0.001 0.000 0.275 111 K C -0.092 176.805 176.600 0.495 0.000 1.009 111 K CA 0.245 56.799 56.287 0.445 0.000 0.970 111 K CB 0.683 33.462 32.500 0.465 0.000 0.934 111 K HN 0.063 nan 8.250 nan 0.000 0.479 112 K N 4.022 124.575 120.400 0.256 0.000 2.262 112 K HA 0.188 4.508 4.320 0.001 0.000 0.282 112 K C -0.047 176.552 176.600 -0.002 0.000 1.066 112 K CA -0.105 56.289 56.287 0.179 0.000 0.901 112 K CB 0.902 33.411 32.500 0.015 0.000 1.089 112 K HN 0.330 nan 8.250 nan 0.000 0.476 113 K N 1.516 121.906 120.400 -0.016 0.000 2.433 113 K HA 0.340 4.660 4.320 0.001 0.000 0.252 113 K C -0.931 175.490 176.600 -0.299 0.000 1.015 113 K CA -1.126 54.921 56.287 -0.400 0.000 0.860 113 K CB 1.263 33.044 32.500 -1.198 0.000 1.359 113 K HN 0.430 nan 8.250 nan 0.000 0.452 114 H N 0.272 119.092 119.070 -0.416 0.000 2.646 114 H HA 0.242 4.798 4.556 0.001 0.000 0.325 114 H C -0.263 175.074 175.328 0.016 0.000 1.075 114 H CA -0.155 55.687 56.048 -0.343 0.000 1.421 114 H CB 0.961 30.254 29.762 -0.782 0.000 1.461 114 H HN 0.621 nan 8.280 nan 0.000 0.525 115 A N 3.408 126.324 122.820 0.161 0.000 2.454 115 A HA 0.300 4.620 4.320 0.001 0.000 0.260 115 A C -0.464 177.356 177.584 0.393 0.000 1.106 115 A CA -0.285 51.892 52.037 0.234 0.000 0.780 115 A CB -0.187 18.839 19.000 0.042 0.000 1.044 115 A HN 0.511 nan 8.150 nan 0.000 0.498 116 L N 4.581 126.044 121.223 0.400 0.000 2.316 116 L HA 0.582 4.923 4.340 0.001 0.000 0.280 116 L C -0.519 176.515 176.870 0.273 0.000 1.006 116 L CA -0.294 54.764 54.840 0.363 0.000 0.836 116 L CB 0.551 42.752 42.059 0.237 0.000 1.221 116 L HN 0.744 nan 8.230 nan 0.000 0.418 117 c N 3.772 122.540 118.600 0.280 0.000 2.630 117 c HA 0.817 5.387 4.570 0.001 0.000 0.346 117 c C -0.537 173.699 174.090 0.243 0.000 1.245 117 c CA -0.857 55.612 56.329 0.233 0.000 1.804 117 c CB 1.397 44.035 42.510 0.215 0.000 2.279 117 c HN 0.789 nan 8.230 nan 0.000 0.498 118 Y N -1.659 118.664 120.300 0.039 0.000 2.553 118 Y HA 0.725 5.275 4.550 0.001 0.000 0.347 118 Y C -0.689 175.268 175.900 0.096 0.000 1.019 118 Y CA -0.766 57.303 58.100 -0.051 0.000 1.032 118 Y CB 1.002 39.202 38.460 -0.433 0.000 1.284 118 Y HN 0.514 nan 8.280 nan 0.000 0.466 119 T N 3.449 118.121 114.554 0.195 0.000 2.791 119 T HA 0.696 5.047 4.350 0.001 0.000 0.288 119 T C -0.109 174.775 174.700 0.306 0.000 0.999 119 T CA -0.399 61.781 62.100 0.133 0.000 0.952 119 T CB 0.726 69.735 68.868 0.235 0.000 0.938 119 T HN 0.987 nan 8.240 nan 0.000 0.444 120 A N 2.766 125.758 122.820 0.287 0.000 2.540 120 A HA 0.318 4.639 4.320 0.001 0.000 0.239 120 A C 1.423 179.142 177.584 0.224 0.000 1.061 120 A CA -0.179 52.109 52.037 0.418 0.000 0.758 120 A CB 0.079 19.278 19.000 0.332 0.000 0.991 120 A HN 0.810 nan 8.150 nan 0.000 0.502 121 S N 0.478 116.288 115.700 0.185 0.000 2.439 121 S HA -0.040 4.430 4.470 0.001 0.000 0.224 121 S C 0.658 175.193 174.600 -0.109 0.000 1.029 121 S CA 0.302 58.563 58.200 0.101 0.000 0.946 121 S CB -0.141 63.176 63.200 0.194 0.000 0.797 121 S HN 0.797 nan 8.310 nan 0.000 0.504 122 c N 4.252 122.757 118.600 -0.158 0.000 2.663 122 c HA 0.285 4.855 4.570 0.001 0.000 0.398 122 c C 0.930 174.906 174.090 -0.190 0.000 1.356 122 c CA -0.664 55.482 56.329 -0.305 0.000 1.629 122 c CB -1.130 41.265 42.510 -0.191 0.000 2.402 122 c HN 0.444 nan 8.230 nan 0.000 0.598 123 Q N 1.788 121.441 119.800 -0.246 0.000 2.204 123 Q HA 0.158 4.498 4.340 0.001 0.000 0.175 123 Q C 1.063 176.990 176.000 -0.121 0.000 1.020 123 Q CA -0.249 55.469 55.803 -0.140 0.000 1.078 123 Q CB 0.357 29.017 28.738 -0.129 0.000 1.228 123 Q HN 0.767 nan 8.270 nan 0.000 0.550 124 D N -0.756 119.593 120.400 -0.085 0.000 2.162 124 D HA 0.017 4.657 4.640 0.001 0.000 0.205 124 D C 1.138 177.392 176.300 -0.077 0.000 0.964 124 D CA 0.741 54.701 54.000 -0.066 0.000 0.847 124 D CB 0.347 41.120 40.800 -0.045 0.000 0.988 124 D HN 0.269 nan 8.370 nan 0.000 0.480 125 M N 0.828 120.378 119.600 -0.083 0.000 2.505 125 M HA 0.119 4.599 4.480 0.001 0.000 0.230 125 M C 0.248 176.482 176.300 -0.110 0.000 1.153 125 M CA -0.180 55.070 55.300 -0.084 0.000 0.997 125 M CB 0.231 32.791 32.600 -0.066 0.000 1.606 125 M HN 0.026 nan 8.290 nan 0.000 0.481 126 S N -1.122 114.485 115.700 -0.155 0.000 2.579 126 S HA 0.074 4.544 4.470 0.001 0.000 0.275 126 S C 0.998 175.505 174.600 -0.156 0.000 1.345 126 S CA -0.674 57.402 58.200 -0.206 0.000 1.031 126 S CB 0.705 63.648 63.200 -0.429 0.000 0.892 126 S HN 0.557 nan 8.310 nan 0.000 0.529 127 c N 0.970 119.512 118.600 -0.095 0.000 4.331 127 c HA -0.182 4.389 4.570 0.001 0.000 0.293 127 c C 1.260 175.256 174.090 -0.157 0.000 1.436 127 c CA 0.438 56.711 56.329 -0.094 0.000 1.993 127 c CB -3.338 39.094 42.510 -0.131 0.000 1.266 127 c HN 1.346 nan 8.230 nan 0.000 0.795 128 S N -1.339 114.278 115.700 -0.137 0.000 3.358 128 S HA -0.313 4.157 4.470 0.001 0.000 0.309 128 S C 0.812 175.301 174.600 -0.185 0.000 1.247 128 S CA 1.698 59.803 58.200 -0.158 0.000 0.961 128 S CB -0.846 62.243 63.200 -0.185 0.000 1.074 128 S HN 0.987 nan 8.310 nan 0.000 0.625 129 K N -1.386 118.918 120.400 -0.160 0.000 3.349 129 K HA -0.283 4.037 4.320 0.001 0.000 0.310 129 K C 0.371 176.869 176.600 -0.169 0.000 1.267 129 K CA 1.728 57.943 56.287 -0.121 0.000 0.920 129 K CB -1.076 31.370 32.500 -0.090 0.000 1.240 129 K HN 0.716 nan 8.250 nan 0.000 0.453 130 Q N -0.479 119.108 119.800 -0.354 0.000 2.175 130 Q HA 0.271 4.612 4.340 0.001 0.000 0.225 130 Q C 0.475 176.062 176.000 -0.687 0.000 0.837 130 Q CA 0.132 55.549 55.803 -0.643 0.000 1.032 130 Q CB 1.710 29.686 28.738 -1.269 0.000 1.137 130 Q HN 0.374 nan 8.270 nan 0.000 0.483 131 G N 0.299 108.602 108.800 -0.829 0.000 2.559 131 G HA2 0.236 4.197 3.960 0.001 0.000 0.291 131 G HA3 0.236 4.197 3.960 0.001 0.000 0.291 131 G C -1.983 172.459 174.900 -0.763 0.000 1.424 131 G CA -0.636 43.793 45.100 -1.119 0.000 0.786 131 G HN 0.046 nan 8.290 nan 0.000 0.485 132 E N -0.557 119.341 120.200 -0.504 0.000 2.174 132 E HA 0.431 4.781 4.350 0.001 0.000 0.282 132 E C -0.546 175.992 176.600 -0.104 0.000 0.992 132 E CA -0.594 55.717 56.400 -0.148 0.000 0.803 132 E CB 1.373 31.074 29.700 0.001 0.000 1.090 132 E HN 0.507 nan 8.360 nan 0.000 0.396 133 c N 6.303 124.855 118.600 -0.079 0.000 2.435 133 c HA 0.455 5.025 4.570 0.001 0.000 0.375 133 c C -0.423 173.631 174.090 -0.060 0.000 1.281 133 c CA -0.449 55.837 56.329 -0.070 0.000 1.963 133 c CB -0.960 41.457 42.510 -0.155 0.000 2.490 133 c HN 0.636 nan 8.230 nan 0.000 0.557 134 L N 6.666 127.864 121.223 -0.042 0.000 2.349 134 L HA 0.429 4.769 4.340 0.001 0.000 0.278 134 L C -0.016 176.744 176.870 -0.182 0.000 0.996 134 L CA -0.414 54.360 54.840 -0.110 0.000 0.825 134 L CB 1.351 43.352 42.059 -0.097 0.000 1.243 134 L HN 0.641 nan 8.230 nan 0.000 0.412 135 E N 2.548 122.525 120.200 -0.370 0.000 2.384 135 E HA 0.241 4.591 4.350 0.001 0.000 0.266 135 E C 0.039 176.187 176.600 -0.752 0.000 1.012 135 E CA 0.118 56.115 56.400 -0.672 0.000 0.901 135 E CB 1.400 30.326 29.700 -1.290 0.000 0.967 135 E HN 0.673 nan 8.360 nan 0.000 0.435 136 T N -1.782 112.389 114.554 -0.638 0.000 2.838 136 T HA 0.512 4.862 4.350 0.001 0.000 0.292 136 T C 0.483 174.948 174.700 -0.392 0.000 1.113 136 T CA -0.910 60.924 62.100 -0.442 0.000 1.008 136 T CB 0.563 69.275 68.868 -0.260 0.000 1.259 136 T HN 0.325 nan 8.240 nan 0.000 0.520 137 I N 2.076 122.528 120.570 -0.196 0.000 2.680 137 I HA 0.294 4.464 4.170 0.001 0.000 0.286 137 I C 1.665 177.692 176.117 -0.150 0.000 1.144 137 I CA 1.148 62.382 61.300 -0.110 0.000 1.370 137 I CB -0.552 37.295 38.000 -0.255 0.000 1.420 137 I HN 1.196 nan 8.210 nan 0.000 0.540 138 G N 3.742 112.492 108.800 -0.084 0.000 2.168 138 G HA2 -0.309 3.651 3.960 0.001 0.000 0.263 138 G HA3 -0.309 3.651 3.960 0.001 0.000 0.263 138 G C 0.104 174.978 174.900 -0.043 0.000 0.977 138 G CA 0.616 45.688 45.100 -0.048 0.000 0.659 138 G HN 0.671 nan 8.290 nan 0.000 0.533 139 N N -1.388 117.261 118.700 -0.085 0.000 3.593 139 N HA 0.599 5.339 4.740 0.001 0.000 0.357 139 N C -1.050 174.427 175.510 -0.054 0.000 1.518 139 N CA 0.104 53.109 53.050 -0.075 0.000 0.823 139 N CB 0.442 38.824 38.487 -0.175 0.000 2.346 139 N HN 0.804 nan 8.380 nan 0.000 0.521 140 Y N -2.088 118.118 120.300 -0.156 0.000 2.689 140 Y HA 0.686 5.237 4.550 0.000 0.000 0.333 140 Y C -0.811 175.006 175.900 -0.139 0.000 1.208 140 Y CA -0.765 57.226 58.100 -0.181 0.000 1.055 140 Y CB 0.738 39.104 38.460 -0.156 0.000 1.304 140 Y HN 0.571 nan 8.280 nan 0.000 0.455 141 T N -1.352 113.184 114.554 -0.030 0.000 2.864 141 T HA 0.789 5.140 4.350 0.001 0.000 0.289 141 T C -1.319 173.420 174.700 0.064 0.000 1.082 141 T CA -0.777 61.279 62.100 -0.074 0.000 1.009 141 T CB 1.411 70.224 68.868 -0.092 0.000 1.234 141 T HN 0.970 nan 8.240 nan 0.000 0.526 142 c N 1.218 119.824 118.600 0.011 0.000 2.498 142 c HA 0.794 5.364 4.570 0.001 0.000 0.316 142 c C 0.090 174.156 174.090 -0.040 0.000 1.209 142 c CA -0.683 55.642 56.329 -0.006 0.000 1.518 142 c CB 1.420 43.927 42.510 -0.005 0.000 2.147 142 c HN 0.942 nan 8.230 nan 0.000 0.483 143 S N 1.627 117.281 115.700 -0.077 0.000 2.532 143 S HA 0.294 4.764 4.470 0.001 0.000 0.318 143 S C -0.056 174.460 174.600 -0.141 0.000 1.083 143 S CA -0.381 57.782 58.200 -0.061 0.000 1.131 143 S CB 0.120 63.301 63.200 -0.032 0.000 0.973 143 S HN 0.834 nan 8.310 nan 0.000 0.468 144 c N 3.676 122.233 118.600 -0.071 0.000 2.676 144 c HA 0.226 4.797 4.570 0.001 0.000 0.416 144 c C 0.463 174.566 174.090 0.022 0.000 1.299 144 c CA -0.637 55.648 56.329 -0.073 0.000 2.048 144 c CB -1.194 41.386 42.510 0.118 0.000 2.713 144 c HN 0.643 nan 8.230 nan 0.000 0.624 145 Y N 1.663 122.097 120.300 0.224 0.000 2.301 145 Y HA 0.306 4.856 4.550 0.001 0.000 0.328 145 Y C -1.557 174.529 175.900 0.310 0.000 1.242 145 Y CA -2.408 55.839 58.100 0.245 0.000 1.323 145 Y CB -0.571 38.038 38.460 0.248 0.000 1.266 145 Y HN 0.501 nan 8.280 nan 0.000 0.527 146 P HA 0.078 nan 4.420 nan 0.000 0.261 146 P C 0.596 177.941 177.300 0.075 0.000 1.173 146 P CA 1.961 65.170 63.100 0.181 0.000 0.760 146 P CB 0.253 32.027 31.700 0.124 0.000 0.783 147 G N 1.140 109.901 108.800 -0.065 0.000 2.176 147 G HA2 -0.203 3.757 3.960 0.001 0.000 0.232 147 G HA3 -0.203 3.757 3.960 0.001 0.000 0.232 147 G C -0.204 174.270 174.900 -0.709 0.000 0.986 147 G CA -0.607 44.266 45.100 -0.378 0.000 0.643 147 G HN 0.417 nan 8.290 nan 0.000 0.522 148 F N -0.249 119.809 119.950 0.180 0.000 2.588 148 F HA 0.817 5.344 4.527 0.000 0.000 0.314 148 F C 0.141 176.092 175.800 0.252 0.000 1.069 148 F CA -1.055 57.035 58.000 0.150 0.000 0.931 148 F CB 1.853 40.889 39.000 0.060 0.000 1.260 148 F HN 0.330 nan 8.300 nan 0.000 0.465 149 Y N -0.970 119.495 120.300 0.274 0.000 2.689 149 Y HA 0.860 5.411 4.550 0.001 0.000 0.333 149 Y C -0.418 175.643 175.900 0.268 0.000 1.208 149 Y CA -1.681 56.542 58.100 0.205 0.000 1.055 149 Y CB 1.405 39.951 38.460 0.143 0.000 1.304 149 Y HN 1.107 nan 8.280 nan 0.000 0.455 150 G N 0.470 109.516 108.800 0.409 0.000 2.515 150 G HA2 0.054 4.014 3.960 0.001 0.000 0.686 150 G HA3 0.054 4.014 3.960 0.001 0.000 0.686 150 G C -2.645 172.335 174.900 0.134 0.000 1.274 150 G CA -0.553 44.741 45.100 0.324 0.000 0.874 150 G HN 0.655 nan 8.290 nan 0.000 0.631 151 P HA -0.000 nan 4.420 nan 0.000 0.220 151 P C 0.765 178.057 177.300 -0.012 0.000 1.148 151 P CA 1.364 64.474 63.100 0.018 0.000 0.803 151 P CB 0.293 31.992 31.700 -0.003 0.000 0.782 152 E N -1.780 118.396 120.200 -0.040 0.000 2.548 152 E HA 0.143 4.494 4.350 0.001 0.000 0.206 152 E C 0.198 176.741 176.600 -0.096 0.000 1.005 152 E CA -0.336 56.035 56.400 -0.048 0.000 0.951 152 E CB -0.627 29.032 29.700 -0.069 0.000 1.035 152 E HN 0.132 nan 8.360 nan 0.000 0.470 153 c N 2.466 121.024 118.600 -0.070 0.000 4.356 153 c HA -0.143 4.427 4.570 0.001 0.000 0.296 153 c C 1.840 175.856 174.090 -0.123 0.000 1.424 153 c CA 1.117 57.415 56.329 -0.052 0.000 2.000 153 c CB -2.055 40.390 42.510 -0.109 0.000 1.262 153 c HN 0.568 nan 8.230 nan 0.000 0.789 154 E N -0.927 119.116 120.200 -0.262 0.000 2.482 154 E HA -0.059 4.291 4.350 0.001 0.000 0.196 154 E C 0.033 176.341 176.600 -0.487 0.000 1.047 154 E CA 0.916 57.082 56.400 -0.389 0.000 0.869 154 E CB 0.056 29.445 29.700 -0.517 0.000 0.836 154 E HN 0.761 nan 8.360 nan 0.000 0.520 155 Y N 0.308 120.438 120.300 -0.283 0.000 2.420 155 Y HA 0.407 4.957 4.550 0.000 0.000 0.334 155 Y C 0.151 175.831 175.900 -0.367 0.000 1.094 155 Y CA -1.223 56.563 58.100 -0.523 0.000 1.126 155 Y CB 1.995 39.684 38.460 -1.284 0.000 1.217 155 Y HN -0.281 nan 8.280 nan 0.000 0.462 156 V N 4.301 124.205 119.914 -0.016 0.000 2.384 156 V HA 0.460 4.580 4.120 0.001 0.000 0.287 156 V C -0.052 176.081 176.094 0.064 0.000 1.020 156 V CA -1.336 60.974 62.300 0.018 0.000 0.850 156 V CB 1.102 32.974 31.823 0.080 0.000 0.987 156 V HN 0.635 nan 8.190 nan 0.000 0.436 157 R N 2.307 122.832 120.500 0.042 0.000 2.543 157 R HA 0.229 4.570 4.340 0.001 0.000 0.277 157 R C -0.456 175.853 176.300 0.016 0.000 1.074 157 R CA -0.296 55.863 56.100 0.099 0.000 1.076 157 R CB 0.559 30.879 30.300 0.034 0.000 0.993 157 R HN 0.641 nan 8.270 nan 0.000 0.459 158 D N 1.300 121.721 120.400 0.034 0.000 2.295 158 D HA 0.143 4.783 4.640 0.001 0.000 0.248 158 D C 0.798 177.095 176.300 -0.004 0.000 1.154 158 D CA 0.255 54.263 54.000 0.013 0.000 0.857 158 D CB 1.287 42.100 40.800 0.021 0.000 1.117 158 D HN 0.683 nan 8.370 nan 0.000 0.468 159 D N 1.198 121.590 120.400 -0.012 0.000 2.431 159 D HA 0.201 4.841 4.640 0.001 0.000 0.235 159 D C 0.698 176.993 176.300 -0.008 0.000 0.980 159 D CA 0.970 54.961 54.000 -0.016 0.000 0.912 159 D CB 0.085 40.871 40.800 -0.023 0.000 1.056 159 D HN 0.601 nan 8.370 nan 0.000 0.494 160 D N 0.000 120.398 120.400 -0.004 0.000 6.856 160 D HA 0.000 4.640 4.640 0.001 0.000 0.175 160 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 160 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683