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 1yzg_1_A DATA FIRST_RESID 6 DATA SEQUENCE AKLWSLFCNQ EHKVIIVGLD NAGKTTILYQ FLMNEVVHTS PTIGSNVEEI DATA SEQUENCE VVKNTHFLMW DIGGQESLRS SWNTYYSNTE FIILVVDSID RERLAITKEE DATA SEQUENCE LYRMLAHEDL RKAAVLIFAN KQDMKGCMTA AEISKYLTLS SIKDHPWHIQ DATA SEQUENCE SCCALTGEGL CQGLEWMT 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.735 177.584 0.251 0.000 1.274 6 A CA 0.000 52.176 52.037 0.232 0.000 0.836 6 A CB 0.000 19.225 19.000 0.375 0.000 0.831 7 K N 1.460 121.966 120.400 0.177 0.000 2.057 7 K HA -0.087 4.317 4.320 0.139 0.000 0.207 7 K C 1.434 178.137 176.600 0.171 0.000 1.049 7 K CA 1.536 57.914 56.287 0.151 0.000 0.931 7 K CB -0.219 32.343 32.500 0.104 0.000 0.714 7 K HN 0.656 nan 8.250 nan 0.000 0.440 8 L N 0.236 121.569 121.223 0.184 0.000 2.131 8 L HA -0.210 4.213 4.340 0.139 0.000 0.210 8 L C 2.241 179.243 176.870 0.219 0.000 1.092 8 L CA 1.561 56.504 54.840 0.172 0.000 0.759 8 L CB -1.402 40.748 42.059 0.152 0.000 0.903 8 L HN 0.519 nan 8.230 nan 0.000 0.435 9 W N 0.856 122.206 121.300 0.084 0.000 2.409 9 W HA -0.201 4.539 4.660 0.134 0.000 0.299 9 W C 2.679 179.286 176.519 0.147 0.000 1.203 9 W CA 1.551 58.930 57.345 0.057 0.000 1.298 9 W CB -0.040 29.483 29.460 0.105 0.000 1.127 9 W HN 0.206 nan 8.180 nan 0.000 0.528 10 S N 0.834 116.674 115.700 0.233 0.000 2.368 10 S HA -0.205 4.348 4.470 0.139 0.000 0.225 10 S C 1.894 176.516 174.600 0.037 0.000 1.030 10 S CA 1.406 59.674 58.200 0.113 0.000 0.999 10 S CB -0.678 62.614 63.200 0.153 0.000 0.844 10 S HN 0.152 nan 8.310 nan 0.000 0.459 11 L N 0.922 122.188 121.223 0.071 0.000 1.955 11 L HA -0.001 4.422 4.340 0.139 0.000 0.213 11 L C 2.133 179.023 176.870 0.033 0.000 1.072 11 L CA 2.104 56.975 54.840 0.052 0.000 0.755 11 L CB -1.800 40.304 42.059 0.076 0.000 0.888 11 L HN 0.500 nan 8.230 nan 0.000 0.432 12 F N -0.079 119.804 119.950 -0.112 0.000 2.087 12 F HA -0.337 4.272 4.527 0.138 0.000 0.299 12 F C 2.627 178.342 175.800 -0.140 0.000 1.100 12 F CA 2.237 60.140 58.000 -0.162 0.000 1.226 12 F CB -0.422 38.382 39.000 -0.326 0.000 0.983 12 F HN 0.183 nan 8.300 nan 0.000 0.479 13 C N 0.211 119.412 119.300 -0.166 0.000 2.467 13 C HA -0.103 4.440 4.460 0.139 0.000 0.279 13 C C 2.667 177.562 174.990 -0.160 0.000 1.347 13 C CA 1.019 59.901 59.018 -0.226 0.000 1.748 13 C CB -1.662 25.887 27.740 -0.318 0.000 1.977 13 C HN 0.621 nan 8.230 nan 0.000 0.501 14 N N 0.716 119.348 118.700 -0.113 0.000 2.289 14 N HA -0.096 4.728 4.740 0.139 0.000 0.184 14 N C 0.678 176.113 175.510 -0.124 0.000 1.016 14 N CA 0.747 53.747 53.050 -0.084 0.000 0.872 14 N CB 0.067 38.527 38.487 -0.045 0.000 0.973 14 N HN 0.658 nan 8.380 nan 0.000 0.433 15 Q N 0.518 120.212 119.800 -0.177 0.000 2.471 15 Q HA 0.094 4.517 4.340 0.139 0.000 0.223 15 Q C -0.503 175.264 176.000 -0.388 0.000 1.045 15 Q CA 0.119 55.752 55.803 -0.284 0.000 0.956 15 Q CB 0.680 29.225 28.738 -0.322 0.000 1.249 15 Q HN 0.119 nan 8.270 nan 0.000 0.549 16 E N 1.136 121.034 120.200 -0.503 0.000 2.136 16 E HA 0.092 4.525 4.350 0.139 0.000 0.246 16 E C -1.137 175.150 176.600 -0.521 0.000 1.017 16 E CA -0.189 55.980 56.400 -0.385 0.000 0.883 16 E CB 0.124 29.669 29.700 -0.259 0.000 1.199 16 E HN 0.354 nan 8.360 nan 0.000 0.447 17 H N 1.778 120.670 119.070 -0.297 0.000 2.529 17 H HA 0.358 4.997 4.556 0.138 0.000 0.348 17 H C -0.491 174.740 175.328 -0.162 0.000 1.152 17 H CA -0.634 55.248 56.048 -0.276 0.000 1.202 17 H CB 1.802 31.214 29.762 -0.584 0.000 1.562 17 H HN 0.207 nan 8.280 nan 0.000 0.515 18 K N 2.079 122.529 120.400 0.084 0.000 2.323 18 K HA 0.487 4.890 4.320 0.139 0.000 0.259 18 K C -1.549 175.139 176.600 0.146 0.000 0.947 18 K CA -0.597 55.730 56.287 0.067 0.000 0.819 18 K CB 1.055 33.592 32.500 0.062 0.000 1.109 18 K HN 0.258 nan 8.250 nan 0.000 0.429 19 V N 5.868 125.829 119.914 0.079 0.000 2.577 19 V HA 0.432 4.635 4.120 0.139 0.000 0.303 19 V C -0.448 175.773 176.094 0.212 0.000 1.042 19 V CA -0.851 61.560 62.300 0.185 0.000 0.872 19 V CB 1.754 33.673 31.823 0.160 0.000 0.998 19 V HN 0.739 nan 8.190 nan 0.000 0.423 20 I N 5.313 125.986 120.570 0.173 0.000 2.359 20 I HA 0.503 4.757 4.170 0.139 0.000 0.294 20 I C -0.653 175.432 176.117 -0.054 0.000 0.987 20 I CA -0.331 60.979 61.300 0.016 0.000 1.225 20 I CB 1.577 39.533 38.000 -0.073 0.000 1.366 20 I HN 0.463 nan 8.210 nan 0.000 0.466 21 I N 7.555 128.035 120.570 -0.150 0.000 2.382 21 I HA 0.418 4.671 4.170 0.139 0.000 0.286 21 I C -0.464 175.401 176.117 -0.419 0.000 1.002 21 I CA -0.724 60.481 61.300 -0.158 0.000 1.135 21 I CB 1.464 39.459 38.000 -0.008 0.000 1.288 21 I HN 0.250 nan 8.210 nan 0.000 0.448 22 V N 2.401 122.052 119.914 -0.437 0.000 3.040 22 V HA 1.123 5.326 4.120 0.139 0.000 0.312 22 V C -0.099 175.821 176.094 -0.291 0.000 1.115 22 V CA -0.568 61.390 62.300 -0.571 0.000 0.998 22 V CB 1.663 32.995 31.823 -0.819 0.000 1.042 22 V HN 0.948 nan 8.190 nan 0.000 0.433 23 G N 0.823 109.481 108.800 -0.237 0.000 2.340 23 G HA2 0.431 4.474 3.960 0.139 0.000 0.298 23 G HA3 0.431 4.474 3.960 0.139 0.000 0.298 23 G C -1.380 173.481 174.900 -0.065 0.000 1.498 23 G CA -0.977 44.052 45.100 -0.117 0.000 0.847 23 G HN 0.978 nan 8.290 nan 0.000 0.594 24 L N 1.277 122.485 121.223 -0.024 0.000 2.482 24 L HA 0.211 4.634 4.340 0.139 0.000 0.273 24 L C 1.083 177.952 176.870 -0.002 0.000 1.228 24 L CA -0.607 54.239 54.840 0.008 0.000 0.827 24 L CB 0.294 42.361 42.059 0.012 0.000 1.099 24 L HN 0.790 nan 8.230 nan 0.000 0.494 25 D N 1.570 121.981 120.400 0.019 0.000 2.506 25 D HA -0.178 4.545 4.640 0.139 0.000 0.234 25 D C 0.347 176.641 176.300 -0.011 0.000 1.143 25 D CA 0.187 54.193 54.000 0.009 0.000 0.871 25 D CB 0.444 41.259 40.800 0.026 0.000 1.190 25 D HN 0.729 nan 8.370 nan 0.000 0.459 26 N N 0.353 119.037 118.700 -0.027 0.000 2.878 26 N HA -0.256 4.567 4.740 0.139 0.000 0.247 26 N C 0.908 176.389 175.510 -0.049 0.000 1.021 26 N CA 0.698 53.724 53.050 -0.040 0.000 0.873 26 N CB -1.003 37.465 38.487 -0.030 0.000 1.128 26 N HN 0.649 nan 8.380 nan 0.000 0.571 27 A N 0.119 122.908 122.820 -0.050 0.000 1.968 27 A HA 0.348 4.751 4.320 0.139 0.000 0.217 27 A C 1.718 179.259 177.584 -0.071 0.000 1.169 27 A CA 2.383 54.389 52.037 -0.053 0.000 0.638 27 A CB -0.133 18.839 19.000 -0.047 0.000 0.812 27 A HN 1.063 nan 8.150 nan 0.000 0.446 28 G N -1.419 107.328 108.800 -0.089 0.000 2.173 28 G HA2 -0.145 3.898 3.960 0.139 0.000 0.142 28 G HA3 -0.145 3.898 3.960 0.139 0.000 0.142 28 G C 0.745 175.563 174.900 -0.137 0.000 1.019 28 G CA 0.469 45.496 45.100 -0.121 0.000 0.699 28 G HN 0.389 nan 8.290 nan 0.000 0.495 29 K N 0.007 120.339 120.400 -0.113 0.000 2.020 29 K HA -0.106 4.297 4.320 0.139 0.000 0.212 29 K C 2.518 179.031 176.600 -0.144 0.000 1.050 29 K CA 2.061 58.285 56.287 -0.105 0.000 0.929 29 K CB -0.315 32.131 32.500 -0.089 0.000 0.714 29 K HN 0.316 nan 8.250 nan 0.000 0.443 30 T N 0.676 115.111 114.554 -0.198 0.000 2.821 30 T HA -0.102 4.331 4.350 0.139 0.000 0.267 30 T C 1.948 176.356 174.700 -0.487 0.000 1.046 30 T CA 1.747 63.643 62.100 -0.340 0.000 1.139 30 T CB -0.354 68.266 68.868 -0.413 0.000 0.871 30 T HN 0.305 nan 8.240 nan 0.000 0.454 31 T N 2.357 116.690 114.554 -0.369 0.000 2.708 31 T HA 0.040 4.474 4.350 0.139 0.000 0.266 31 T C 2.005 176.580 174.700 -0.209 0.000 1.037 31 T CA 0.866 62.791 62.100 -0.293 0.000 1.146 31 T CB -0.423 68.314 68.868 -0.219 0.000 0.865 31 T HN 0.311 nan 8.240 nan 0.000 0.435 32 I N 0.578 121.023 120.570 -0.210 0.000 2.127 32 I HA -0.170 4.083 4.170 0.139 0.000 0.241 32 I C 2.379 178.422 176.117 -0.123 0.000 1.075 32 I CA 1.058 62.234 61.300 -0.208 0.000 1.334 32 I CB -0.398 37.473 38.000 -0.215 0.000 1.040 32 I HN 0.151 nan 8.210 nan 0.000 0.405 33 L N -0.082 121.090 121.223 -0.085 0.000 2.083 33 L HA -0.244 4.179 4.340 0.139 0.000 0.209 33 L C 2.387 179.263 176.870 0.010 0.000 1.083 33 L CA 1.899 56.706 54.840 -0.056 0.000 0.752 33 L CB -0.809 41.225 42.059 -0.042 0.000 0.899 33 L HN 0.151 nan 8.230 nan 0.000 0.433 34 Y N -0.260 119.934 120.300 -0.175 0.000 2.207 34 Y HA -0.236 4.403 4.550 0.149 0.000 0.287 34 Y C 2.628 178.368 175.900 -0.266 0.000 1.156 34 Y CA 0.966 58.960 58.100 -0.177 0.000 1.182 34 Y CB -0.714 37.662 38.460 -0.139 0.000 0.979 34 Y HN 0.336 nan 8.280 nan 0.000 0.521 35 Q N -1.160 118.515 119.800 -0.210 0.000 2.170 35 Q HA -0.149 4.274 4.340 0.139 0.000 0.203 35 Q C 2.073 177.665 176.000 -0.680 0.000 0.976 35 Q CA 1.368 56.894 55.803 -0.461 0.000 0.858 35 Q CB -0.686 27.676 28.738 -0.627 0.000 0.907 35 Q HN 0.475 nan 8.270 nan 0.000 0.433 36 F N -0.501 119.103 119.950 -0.577 0.000 2.274 36 F HA 0.073 4.681 4.527 0.135 0.000 0.288 36 F C 2.171 177.532 175.800 -0.731 0.000 1.069 36 F CA 0.261 57.662 58.000 -0.998 0.000 1.343 36 F CB -0.439 37.257 39.000 -2.174 0.000 1.089 36 F HN -0.074 nan 8.300 nan 0.000 0.517 37 L N -0.380 120.667 121.223 -0.293 0.000 2.201 37 L HA -0.137 4.286 4.340 0.139 0.000 0.212 37 L C 0.835 177.656 176.870 -0.083 0.000 1.105 37 L CA 0.475 55.283 54.840 -0.054 0.000 0.775 37 L CB -0.428 41.643 42.059 0.020 0.000 0.913 37 L HN 0.208 nan 8.230 nan 0.000 0.440 38 M N 0.724 120.222 119.600 -0.170 0.000 2.210 38 M HA -0.318 4.245 4.480 0.139 0.000 0.198 38 M C 0.398 176.590 176.300 -0.180 0.000 0.319 38 M CA 0.698 55.892 55.300 -0.176 0.000 0.399 38 M CB -1.984 30.546 32.600 -0.117 0.000 1.227 38 M HN 0.550 nan 8.290 nan 0.000 0.931 39 N N -0.859 117.681 118.700 -0.267 0.000 2.800 39 N HA -0.187 4.636 4.740 0.139 0.000 0.250 39 N C 0.749 176.204 175.510 -0.093 0.000 1.078 39 N CA 1.031 53.944 53.050 -0.229 0.000 0.804 39 N CB -0.409 37.949 38.487 -0.216 0.000 1.135 39 N HN 0.572 nan 8.380 nan 0.000 0.565 40 E N 0.984 121.162 120.200 -0.038 0.000 2.299 40 E HA 0.032 4.465 4.350 0.139 0.000 0.193 40 E C 1.421 178.046 176.600 0.042 0.000 0.998 40 E CA 1.058 57.468 56.400 0.018 0.000 0.851 40 E CB 0.402 30.139 29.700 0.061 0.000 0.795 40 E HN 0.351 nan 8.360 nan 0.000 0.492 41 V N -0.950 118.995 119.914 0.052 0.000 3.486 41 V HA 0.134 4.337 4.120 0.139 0.000 0.335 41 V C 0.577 176.721 176.094 0.084 0.000 1.506 41 V CA 0.562 62.908 62.300 0.078 0.000 1.206 41 V CB 0.499 32.393 31.823 0.119 0.000 1.049 41 V HN 0.032 nan 8.190 nan 0.000 0.502 42 V N -2.471 117.496 119.914 0.087 0.000 3.837 42 V HA 0.568 4.771 4.120 0.139 0.000 0.182 42 V C 0.410 176.607 176.094 0.172 0.000 1.356 42 V CA 0.721 63.066 62.300 0.076 0.000 1.260 42 V CB 0.498 32.353 31.823 0.054 0.000 1.287 42 V HN 0.621 nan 8.190 nan 0.000 0.572 43 H N 1.809 120.923 119.070 0.073 0.000 3.235 43 H HA 0.541 5.177 4.556 0.134 0.000 0.324 43 H C -1.774 173.603 175.328 0.081 0.000 1.059 43 H CA 0.736 56.848 56.048 0.107 0.000 1.497 43 H CB 1.774 31.611 29.762 0.125 0.000 1.986 43 H HN 0.631 nan 8.280 nan 0.000 0.444 44 T N 2.241 116.611 114.554 -0.306 0.000 2.886 44 T HA 0.451 4.884 4.350 0.139 0.000 0.292 44 T C 0.056 174.615 174.700 -0.235 0.000 1.012 44 T CA -0.396 61.584 62.100 -0.201 0.000 0.982 44 T CB 1.564 70.408 68.868 -0.040 0.000 1.018 44 T HN 0.607 nan 8.240 nan 0.000 0.451 45 S N 3.508 119.114 115.700 -0.156 0.000 2.576 45 S HA 0.444 4.997 4.470 0.139 0.000 0.272 45 S C -2.405 172.179 174.600 -0.026 0.000 1.352 45 S CA -0.819 57.330 58.200 -0.085 0.000 1.021 45 S CB -0.653 62.533 63.200 -0.022 0.000 0.887 45 S HN 0.706 nan 8.310 nan 0.000 0.542 46 P HA 0.210 nan 4.420 nan 0.000 0.269 46 P C -0.338 176.986 177.300 0.040 0.000 1.209 46 P CA -0.206 62.909 63.100 0.025 0.000 0.776 46 P CB 0.087 31.811 31.700 0.040 0.000 0.876 47 T N 2.918 117.508 114.554 0.060 0.000 2.901 47 T HA 0.120 4.554 4.350 0.139 0.000 0.301 47 T C 0.755 175.502 174.700 0.079 0.000 1.012 47 T CA 0.014 62.168 62.100 0.091 0.000 1.135 47 T CB -0.061 68.907 68.868 0.167 0.000 0.936 47 T HN 0.243 nan 8.240 nan 0.000 0.539 48 I N 3.103 123.709 120.570 0.060 0.000 2.845 48 I HA 0.261 4.515 4.170 0.139 0.000 0.296 48 I C 1.358 177.499 176.117 0.039 0.000 1.216 48 I CA 1.298 62.624 61.300 0.042 0.000 1.438 48 I CB -0.160 37.859 38.000 0.031 0.000 1.342 48 I HN 0.941 nan 8.210 nan 0.000 0.577 49 G N 3.934 112.751 108.800 0.027 0.000 2.159 49 G HA2 -0.206 3.838 3.960 0.139 0.000 0.256 49 G HA3 -0.206 3.838 3.960 0.139 0.000 0.256 49 G C 0.176 175.085 174.900 0.015 0.000 0.977 49 G CA 0.448 45.555 45.100 0.011 0.000 0.652 49 G HN 1.397 nan 8.290 nan 0.000 0.531 50 S N -1.159 114.569 115.700 0.045 0.000 2.685 50 S HA 0.649 5.203 4.470 0.139 0.000 0.282 50 S C 0.334 174.977 174.600 0.071 0.000 1.159 50 S CA 0.130 58.366 58.200 0.061 0.000 0.833 50 S CB 1.517 64.791 63.200 0.123 0.000 1.151 50 S HN 0.782 nan 8.310 nan 0.000 0.485 51 N N 0.218 118.984 118.700 0.109 0.000 2.279 51 N HA 0.131 4.954 4.740 0.139 0.000 0.226 51 N C -0.638 174.923 175.510 0.086 0.000 1.126 51 N CA -0.212 52.909 53.050 0.118 0.000 0.846 51 N CB 0.129 38.731 38.487 0.190 0.000 1.050 51 N HN 0.363 nan 8.380 nan 0.000 0.502 52 V N 1.023 120.934 119.914 -0.004 0.000 2.364 52 V HA 0.180 4.383 4.120 0.139 0.000 0.272 52 V C 0.260 176.334 176.094 -0.033 0.000 1.036 52 V CA -0.735 61.516 62.300 -0.082 0.000 0.880 52 V CB 0.919 32.435 31.823 -0.511 0.000 0.991 52 V HN 0.185 nan 8.190 nan 0.000 0.460 53 E N 4.323 124.544 120.200 0.035 0.000 2.180 53 E HA 0.230 4.663 4.350 0.139 0.000 0.283 53 E C -0.433 176.199 176.600 0.053 0.000 1.061 53 E CA -0.187 56.232 56.400 0.032 0.000 0.861 53 E CB 0.891 30.611 29.700 0.033 0.000 1.056 53 E HN 0.673 nan 8.360 nan 0.000 0.407 54 E N 3.832 124.068 120.200 0.060 0.000 2.115 54 E HA 0.318 4.752 4.350 0.139 0.000 0.282 54 E C -0.472 176.196 176.600 0.114 0.000 0.987 54 E CA -0.273 56.195 56.400 0.114 0.000 0.797 54 E CB 1.021 30.814 29.700 0.156 0.000 1.086 54 E HN 0.341 nan 8.360 nan 0.000 0.397 55 I N 2.613 123.278 120.570 0.158 0.000 2.406 55 I HA 0.231 4.484 4.170 0.139 0.000 0.290 55 I C -0.619 175.581 176.117 0.139 0.000 0.999 55 I CA -1.063 60.330 61.300 0.155 0.000 1.124 55 I CB 1.874 39.996 38.000 0.202 0.000 1.289 55 I HN 0.209 nan 8.210 nan 0.000 0.441 56 V N 6.814 126.740 119.914 0.021 0.000 2.370 56 V HA 0.368 4.571 4.120 0.139 0.000 0.283 56 V C -0.129 175.989 176.094 0.040 0.000 1.023 56 V CA -0.695 61.527 62.300 -0.130 0.000 0.857 56 V CB 1.631 33.257 31.823 -0.330 0.000 0.985 56 V HN 0.426 nan 8.190 nan 0.000 0.443 57 V N 6.610 126.595 119.914 0.118 0.000 2.284 57 V HA 0.510 4.713 4.120 0.139 0.000 0.274 57 V C 0.510 176.639 176.094 0.057 0.000 1.023 57 V CA -0.563 61.839 62.300 0.170 0.000 0.808 57 V CB 0.351 32.390 31.823 0.360 0.000 1.035 57 V HN 0.940 nan 8.190 nan 0.000 0.445 58 K N 3.035 123.454 120.400 0.032 0.000 1.979 58 K HA -0.260 4.143 4.320 0.139 0.000 0.143 58 K C 0.778 177.366 176.600 -0.020 0.000 1.185 58 K CA 1.897 58.186 56.287 0.003 0.000 0.336 58 K CB -1.028 31.471 32.500 -0.003 0.000 0.680 58 K HN 0.602 nan 8.250 nan 0.000 0.783 59 N N 1.378 120.056 118.700 -0.037 0.000 2.270 59 N HA 0.040 4.864 4.740 0.139 0.000 0.198 59 N C -0.333 175.167 175.510 -0.016 0.000 1.117 59 N CA 0.351 53.385 53.050 -0.027 0.000 0.845 59 N CB 0.518 38.965 38.487 -0.066 0.000 0.980 59 N HN 0.337 nan 8.380 nan 0.000 0.486 60 T N 0.562 115.081 114.554 -0.058 0.000 2.797 60 T HA 0.276 4.709 4.350 0.139 0.000 0.279 60 T C -0.805 173.833 174.700 -0.104 0.000 0.991 60 T CA -0.350 61.676 62.100 -0.124 0.000 0.979 60 T CB 1.076 69.766 68.868 -0.296 0.000 0.943 60 T HN 0.056 nan 8.240 nan 0.000 0.444 61 H N 1.959 120.905 119.070 -0.207 0.000 2.519 61 H HA 0.464 5.102 4.556 0.137 0.000 0.316 61 H C -0.803 174.408 175.328 -0.195 0.000 1.065 61 H CA -0.662 55.335 56.048 -0.086 0.000 1.264 61 H CB 0.222 29.990 29.762 0.010 0.000 1.413 61 H HN 0.425 nan 8.280 nan 0.000 0.465 62 F N 3.208 123.277 119.950 0.198 0.000 2.420 62 F HA 0.361 4.969 4.527 0.135 0.000 0.342 62 F C -0.182 175.708 175.800 0.149 0.000 1.113 62 F CA -0.677 57.430 58.000 0.178 0.000 1.059 62 F CB 0.947 40.050 39.000 0.172 0.000 1.128 62 F HN 0.256 nan 8.300 nan 0.000 0.475 63 L N 5.078 126.481 121.223 0.300 0.000 2.325 63 L HA 0.582 5.005 4.340 0.139 0.000 0.281 63 L C -0.524 176.436 176.870 0.150 0.000 1.004 63 L CA -0.473 54.492 54.840 0.208 0.000 0.823 63 L CB 1.719 43.912 42.059 0.224 0.000 1.236 63 L HN 0.651 nan 8.230 nan 0.000 0.415 64 M N 4.769 124.456 119.600 0.145 0.000 2.321 64 M HA 0.599 5.162 4.480 0.139 0.000 0.315 64 M C -1.928 174.463 176.300 0.151 0.000 1.052 64 M CA -0.341 54.984 55.300 0.042 0.000 0.936 64 M CB 1.907 34.533 32.600 0.043 0.000 1.639 64 M HN 0.653 nan 8.290 nan 0.000 0.433 65 W N 3.165 124.360 121.300 -0.174 0.000 3.248 65 W HA 0.571 5.264 4.660 0.056 0.000 0.311 65 W C -2.038 174.371 176.519 -0.183 0.000 1.258 65 W CA -0.807 56.416 57.345 -0.203 0.000 1.191 65 W CB 0.302 29.552 29.460 -0.350 0.000 1.389 65 W HN 0.394 nan 8.180 nan 0.000 0.561 66 D N 3.290 123.798 120.400 0.181 0.000 2.351 66 D HA 0.317 5.040 4.640 0.139 0.000 0.251 66 D C 0.615 177.063 176.300 0.247 0.000 1.137 66 D CA 0.042 54.117 54.000 0.126 0.000 0.879 66 D CB 1.113 41.994 40.800 0.135 0.000 1.181 66 D HN 0.555 nan 8.370 nan 0.000 0.448 67 I N -2.775 117.878 120.570 0.138 0.000 2.924 67 I HA 0.664 4.918 4.170 0.139 0.000 0.316 67 I C 1.192 177.459 176.117 0.251 0.000 1.014 67 I CA -0.962 60.505 61.300 0.278 0.000 1.106 67 I CB 1.589 39.687 38.000 0.162 0.000 1.311 67 I HN 0.499 nan 8.210 nan 0.000 0.502 68 G N 1.589 110.567 108.800 0.297 0.000 2.159 68 G HA2 -0.171 3.872 3.960 0.139 0.000 0.256 68 G HA3 -0.171 3.872 3.960 0.139 0.000 0.256 68 G C 0.381 175.379 174.900 0.164 0.000 0.977 68 G CA 0.133 45.349 45.100 0.193 0.000 0.652 68 G HN 1.298 nan 8.290 nan 0.000 0.531 69 G N -0.893 108.027 108.800 0.200 0.000 2.975 69 G HA2 0.487 4.530 3.960 0.139 0.000 0.159 69 G HA3 0.487 4.530 3.960 0.139 0.000 0.159 69 G C 0.346 175.319 174.900 0.121 0.000 1.525 69 G CA 0.387 45.575 45.100 0.147 0.000 1.075 69 G HN 0.719 nan 8.290 nan 0.000 0.574 70 Q N 0.571 120.428 119.800 0.095 0.000 2.339 70 Q HA -0.054 4.369 4.340 0.139 0.000 0.308 70 Q C 1.317 177.329 176.000 0.020 0.000 1.097 70 Q CA 0.425 56.257 55.803 0.049 0.000 1.007 70 Q CB 0.382 29.142 28.738 0.036 0.000 1.051 70 Q HN 0.728 nan 8.270 nan 0.000 0.381 71 E N 2.657 122.861 120.200 0.006 0.000 2.118 71 E HA -0.246 4.187 4.350 0.139 0.000 0.195 71 E C 1.370 177.907 176.600 -0.106 0.000 0.992 71 E CA 1.562 57.947 56.400 -0.026 0.000 0.804 71 E CB 0.020 29.719 29.700 -0.002 0.000 0.741 71 E HN 0.812 nan 8.360 nan 0.000 0.458 72 S N 0.573 116.217 115.700 -0.093 0.000 2.442 72 S HA -0.111 4.442 4.470 0.139 0.000 0.236 72 S C 2.020 176.488 174.600 -0.220 0.000 1.007 72 S CA 0.763 58.886 58.200 -0.128 0.000 0.965 72 S CB -0.502 62.651 63.200 -0.079 0.000 0.773 72 S HN 0.337 nan 8.310 nan 0.000 0.504 73 L N 0.813 121.888 121.223 -0.247 0.000 2.265 73 L HA -0.044 4.379 4.340 0.139 0.000 0.215 73 L C 2.980 179.225 176.870 -1.042 0.000 1.117 73 L CA 1.028 55.627 54.840 -0.402 0.000 0.782 73 L CB -0.502 41.471 42.059 -0.142 0.000 0.914 73 L HN 0.322 nan 8.230 nan 0.000 0.441 74 R N -0.461 119.383 120.500 -1.094 0.000 2.105 74 R HA -0.124 4.300 4.340 0.139 0.000 0.239 74 R C 2.431 178.186 176.300 -0.908 0.000 1.135 74 R CA 1.550 56.755 56.100 -1.492 0.000 0.967 74 R CB -0.451 29.465 30.300 -0.639 0.000 0.861 74 R HN 0.302 nan 8.270 nan 0.000 0.442 75 S N 0.829 116.216 115.700 -0.521 0.000 2.399 75 S HA -0.142 4.411 4.470 0.139 0.000 0.231 75 S C 2.035 176.435 174.600 -0.333 0.000 1.022 75 S CA 1.561 59.581 58.200 -0.301 0.000 0.983 75 S CB -0.194 62.893 63.200 -0.188 0.000 0.803 75 S HN 0.500 nan 8.310 nan 0.000 0.480 76 S N 0.331 115.763 115.700 -0.446 0.000 2.469 76 S HA -0.086 4.467 4.470 0.139 0.000 0.238 76 S C 1.251 175.767 174.600 -0.139 0.000 0.998 76 S CA 0.558 58.597 58.200 -0.269 0.000 0.957 76 S CB -0.516 62.566 63.200 -0.197 0.000 0.764 76 S HN 0.675 nan 8.310 nan 0.000 0.514 77 W N 1.957 123.025 121.300 -0.387 0.000 2.737 77 W HA 0.343 5.058 4.660 0.090 0.000 0.262 77 W C 1.614 177.600 176.519 -0.888 0.000 1.282 77 W CA -0.568 56.390 57.345 -0.645 0.000 1.386 77 W CB -1.621 27.377 29.460 -0.770 0.000 1.099 77 W HN 0.387 nan 8.180 nan 0.000 0.621 78 N N 0.183 118.585 118.700 -0.498 0.000 2.104 78 N HA -0.187 4.637 4.740 0.139 0.000 0.190 78 N C 1.792 177.095 175.510 -0.344 0.000 1.024 78 N CA 2.562 55.321 53.050 -0.484 0.000 0.853 78 N CB -0.728 37.688 38.487 -0.119 0.000 1.008 78 N HN -0.097 nan 8.380 nan 0.000 0.424 79 T N -0.968 113.386 114.554 -0.334 0.000 2.929 79 T HA -0.110 4.323 4.350 0.139 0.000 0.271 79 T C 0.906 175.391 174.700 -0.359 0.000 1.085 79 T CA 1.080 62.969 62.100 -0.351 0.000 1.125 79 T CB -0.248 68.347 68.868 -0.456 0.000 0.874 79 T HN 0.300 nan 8.240 nan 0.000 0.494 80 Y N -0.841 119.344 120.300 -0.193 0.000 2.523 80 Y HA 0.217 4.857 4.550 0.150 0.000 0.279 80 Y C 1.593 177.560 175.900 0.112 0.000 1.139 80 Y CA -0.231 57.840 58.100 -0.048 0.000 1.296 80 Y CB -0.130 38.306 38.460 -0.040 0.000 1.045 80 Y HN 0.290 nan 8.280 nan 0.000 0.538 81 Y N 0.177 120.616 120.300 0.230 0.000 2.263 81 Y HA -0.064 4.565 4.550 0.132 0.000 0.292 81 Y C 1.605 177.586 175.900 0.136 0.000 1.130 81 Y CA -0.054 58.163 58.100 0.194 0.000 1.179 81 Y CB -1.119 37.428 38.460 0.146 0.000 0.998 81 Y HN -0.083 nan 8.280 nan 0.000 0.532 82 S N 1.331 117.176 115.700 0.241 0.000 2.544 82 S HA -0.026 4.527 4.470 0.139 0.000 0.290 82 S C 0.449 175.117 174.600 0.115 0.000 1.276 82 S CA 0.315 58.602 58.200 0.146 0.000 1.075 82 S CB -0.320 62.930 63.200 0.084 0.000 0.849 82 S HN 0.647 nan 8.310 nan 0.000 0.494 83 N N -0.359 118.394 118.700 0.088 0.000 2.984 83 N HA -0.149 4.674 4.740 0.139 0.000 0.227 83 N C -0.810 174.739 175.510 0.064 0.000 0.903 83 N CA 1.056 54.138 53.050 0.052 0.000 0.995 83 N CB -1.827 36.673 38.487 0.021 0.000 1.065 83 N HN 0.734 nan 8.380 nan 0.000 0.585 84 T N 0.772 115.393 114.554 0.112 0.000 2.817 84 T HA 0.023 4.457 4.350 0.139 0.000 0.295 84 T C 1.237 175.967 174.700 0.051 0.000 0.958 84 T CA 0.375 62.549 62.100 0.123 0.000 1.157 84 T CB 1.013 69.994 68.868 0.188 0.000 0.898 84 T HN 0.144 nan 8.240 nan 0.000 0.536 85 E N 1.777 121.999 120.200 0.037 0.000 2.122 85 E HA 0.082 4.516 4.350 0.139 0.000 0.190 85 E C -0.343 175.973 176.600 -0.472 0.000 0.977 85 E CA 0.781 57.079 56.400 -0.170 0.000 0.820 85 E CB 0.278 29.976 29.700 -0.003 0.000 0.770 85 E HN 0.525 nan 8.360 nan 0.000 0.462 86 F N 0.007 120.029 119.950 0.120 0.000 2.561 86 F HA 0.420 5.029 4.527 0.136 0.000 0.313 86 F C -0.522 175.335 175.800 0.094 0.000 1.126 86 F CA -0.761 57.313 58.000 0.124 0.000 0.918 86 F CB 1.471 40.554 39.000 0.137 0.000 1.199 86 F HN -0.234 nan 8.300 nan 0.000 0.444 87 I N 4.784 125.494 120.570 0.232 0.000 2.330 87 I HA 0.379 4.633 4.170 0.139 0.000 0.289 87 I C -0.583 175.594 176.117 0.099 0.000 1.001 87 I CA -0.424 60.934 61.300 0.096 0.000 1.193 87 I CB 1.180 39.167 38.000 -0.021 0.000 1.345 87 I HN 0.408 nan 8.210 nan 0.000 0.461 88 I N 7.199 127.805 120.570 0.061 0.000 2.291 88 I HA 0.222 4.475 4.170 0.139 0.000 0.290 88 I C -0.492 175.603 176.117 -0.036 0.000 1.050 88 I CA -0.645 60.675 61.300 0.032 0.000 1.245 88 I CB 1.205 39.270 38.000 0.108 0.000 1.405 88 I HN 0.367 nan 8.210 nan 0.000 0.478 89 L N 8.871 130.059 121.223 -0.058 0.000 2.257 89 L HA 0.390 4.813 4.340 0.139 0.000 0.290 89 L C -0.331 176.535 176.870 -0.006 0.000 1.044 89 L CA -0.154 54.639 54.840 -0.077 0.000 0.810 89 L CB 1.259 43.251 42.059 -0.112 0.000 1.193 89 L HN 0.287 nan 8.230 nan 0.000 0.425 90 V N 6.240 126.155 119.914 0.001 0.000 2.383 90 V HA 0.444 4.647 4.120 0.139 0.000 0.275 90 V C -0.139 175.955 176.094 -0.001 0.000 1.036 90 V CA -0.611 61.717 62.300 0.047 0.000 0.889 90 V CB 1.385 33.221 31.823 0.021 0.000 0.985 90 V HN 0.507 nan 8.190 nan 0.000 0.459 91 V N 3.618 123.540 119.914 0.012 0.000 2.448 91 V HA 0.343 4.546 4.120 0.139 0.000 0.295 91 V C -0.173 175.908 176.094 -0.022 0.000 1.025 91 V CA -0.678 61.612 62.300 -0.016 0.000 0.859 91 V CB 1.952 33.762 31.823 -0.021 0.000 0.988 91 V HN 0.889 nan 8.190 nan 0.000 0.431 92 D N 3.141 123.520 120.400 -0.036 0.000 2.344 92 D HA 0.109 4.833 4.640 0.139 0.000 0.253 92 D C 1.140 177.412 176.300 -0.047 0.000 1.255 92 D CA 0.284 54.259 54.000 -0.043 0.000 0.894 92 D CB 1.476 42.250 40.800 -0.044 0.000 1.067 92 D HN 0.481 nan 8.370 nan 0.000 0.492 93 S N 3.123 118.797 115.700 -0.042 0.000 2.507 93 S HA -0.098 4.455 4.470 0.139 0.000 0.235 93 S C 1.614 176.185 174.600 -0.050 0.000 0.988 93 S CA -0.034 58.139 58.200 -0.045 0.000 0.944 93 S CB 0.104 63.284 63.200 -0.034 0.000 0.762 93 S HN 0.578 nan 8.310 nan 0.000 0.526 94 I N 1.405 121.946 120.570 -0.048 0.000 3.603 94 I HA 0.112 4.366 4.170 0.139 0.000 0.297 94 I C 0.365 176.451 176.117 -0.051 0.000 1.269 94 I CA 0.324 61.596 61.300 -0.046 0.000 1.361 94 I CB 0.218 38.194 38.000 -0.040 0.000 1.063 94 I HN -0.071 nan 8.210 nan 0.000 0.448 95 D N 0.727 121.093 120.400 -0.057 0.000 2.713 95 D HA 0.072 4.795 4.640 0.139 0.000 0.229 95 D C 1.546 177.796 176.300 -0.083 0.000 1.136 95 D CA 0.092 54.057 54.000 -0.059 0.000 1.010 95 D CB 0.130 40.900 40.800 -0.050 0.000 1.084 95 D HN 0.182 nan 8.370 nan 0.000 0.495 96 R N 0.507 120.955 120.500 -0.087 0.000 2.117 96 R HA -0.171 4.252 4.340 0.139 0.000 0.243 96 R C 1.768 177.994 176.300 -0.123 0.000 1.143 96 R CA 1.163 57.190 56.100 -0.121 0.000 0.968 96 R CB 0.089 30.335 30.300 -0.091 0.000 0.863 96 R HN 0.396 nan 8.270 nan 0.000 0.444 97 E N 0.448 120.603 120.200 -0.075 0.000 2.204 97 E HA -0.160 4.273 4.350 0.139 0.000 0.194 97 E C 1.335 177.909 176.600 -0.044 0.000 0.989 97 E CA 1.017 57.387 56.400 -0.049 0.000 0.824 97 E CB 0.251 29.934 29.700 -0.029 0.000 0.756 97 E HN 0.251 nan 8.360 nan 0.000 0.477 98 R N -0.586 119.882 120.500 -0.054 0.000 2.437 98 R HA 0.104 4.527 4.340 0.139 0.000 0.257 98 R C 1.819 178.091 176.300 -0.048 0.000 0.927 98 R CA -0.230 55.851 56.100 -0.031 0.000 1.078 98 R CB 0.165 30.457 30.300 -0.014 0.000 1.161 98 R HN 0.085 nan 8.270 nan 0.000 0.529 99 L N 1.488 122.633 121.223 -0.130 0.000 2.081 99 L HA -0.173 4.250 4.340 0.139 0.000 0.212 99 L C 2.144 178.985 176.870 -0.049 0.000 1.080 99 L CA 1.972 56.700 54.840 -0.187 0.000 0.754 99 L CB -0.514 41.266 42.059 -0.464 0.000 0.893 99 L HN 0.210 nan 8.230 nan 0.000 0.433 100 A N -0.584 122.242 122.820 0.011 0.000 1.978 100 A HA -0.195 4.208 4.320 0.139 0.000 0.220 100 A C 2.235 179.921 177.584 0.171 0.000 1.170 100 A CA 2.104 54.286 52.037 0.242 0.000 0.636 100 A CB -0.800 18.327 19.000 0.212 0.000 0.810 100 A HN 0.547 nan 8.150 nan 0.000 0.448 101 I N -0.931 119.701 120.570 0.103 0.000 2.286 101 I HA -0.172 4.081 4.170 0.139 0.000 0.245 101 I C 2.557 178.737 176.117 0.105 0.000 1.104 101 I CA 1.517 62.877 61.300 0.101 0.000 1.397 101 I CB -0.720 37.327 38.000 0.079 0.000 1.072 101 I HN 0.203 nan 8.210 nan 0.000 0.417 102 T N 0.867 115.467 114.554 0.078 0.000 2.635 102 T HA -0.273 4.160 4.350 0.139 0.000 0.267 102 T C 1.938 176.687 174.700 0.081 0.000 1.040 102 T CA 1.706 63.840 62.100 0.057 0.000 1.156 102 T CB -0.241 68.638 68.868 0.018 0.000 0.863 102 T HN 0.287 nan 8.240 nan 0.000 0.430 103 K N 0.864 121.358 120.400 0.157 0.000 2.001 103 K HA -0.213 4.190 4.320 0.139 0.000 0.214 103 K C 2.413 179.142 176.600 0.215 0.000 1.050 103 K CA 1.879 58.291 56.287 0.209 0.000 0.934 103 K CB -0.218 32.467 32.500 0.307 0.000 0.718 103 K HN 0.402 nan 8.250 nan 0.000 0.443 104 E N 0.027 120.340 120.200 0.190 0.000 2.070 104 E HA -0.236 4.197 4.350 0.139 0.000 0.197 104 E C 1.785 178.493 176.600 0.180 0.000 1.004 104 E CA 1.529 58.035 56.400 0.177 0.000 0.805 104 E CB 0.114 29.898 29.700 0.140 0.000 0.744 104 E HN 0.320 nan 8.360 nan 0.000 0.451 105 E N 0.431 120.727 120.200 0.161 0.000 2.152 105 E HA -0.153 4.280 4.350 0.139 0.000 0.192 105 E C 2.184 178.863 176.600 0.132 0.000 0.983 105 E CA 0.385 56.900 56.400 0.191 0.000 0.818 105 E CB -0.334 29.493 29.700 0.212 0.000 0.758 105 E HN 0.270 nan 8.360 nan 0.000 0.467 106 L N 0.251 121.481 121.223 0.013 0.000 1.994 106 L HA -0.195 4.228 4.340 0.139 0.000 0.208 106 L C 2.150 178.902 176.870 -0.197 0.000 1.071 106 L CA 1.787 56.528 54.840 -0.164 0.000 0.745 106 L CB -0.856 40.993 42.059 -0.350 0.000 0.892 106 L HN -0.013 nan 8.230 nan 0.000 0.431 107 Y N 0.001 120.316 120.300 0.024 0.000 2.293 107 Y HA -0.086 4.548 4.550 0.141 0.000 0.291 107 Y C 2.750 178.680 175.900 0.051 0.000 1.137 107 Y CA 1.315 59.424 58.100 0.015 0.000 1.202 107 Y CB -0.417 38.040 38.460 -0.004 0.000 0.990 107 Y HN 0.165 nan 8.280 nan 0.000 0.537 108 R N -0.424 120.207 120.500 0.220 0.000 2.083 108 R HA -0.255 4.169 4.340 0.139 0.000 0.237 108 R C 2.382 178.858 176.300 0.292 0.000 1.137 108 R CA 2.033 58.265 56.100 0.220 0.000 0.951 108 R CB -0.558 29.897 30.300 0.259 0.000 0.851 108 R HN 0.382 nan 8.270 nan 0.000 0.434 109 M N 0.667 120.434 119.600 0.279 0.000 2.086 109 M HA -0.170 4.393 4.480 0.139 0.000 0.261 109 M C 2.048 178.435 176.300 0.145 0.000 1.067 109 M CA 1.631 57.078 55.300 0.245 0.000 1.116 109 M CB 0.006 32.663 32.600 0.095 0.000 1.348 109 M HN 0.142 nan 8.290 nan 0.000 0.407 110 L N -0.170 121.072 121.223 0.031 0.000 2.201 110 L HA -0.128 4.296 4.340 0.139 0.000 0.212 110 L C 2.531 179.462 176.870 0.102 0.000 1.105 110 L CA 0.813 55.642 54.840 -0.018 0.000 0.775 110 L CB -0.812 41.193 42.059 -0.090 0.000 0.913 110 L HN 0.392 nan 8.230 nan 0.000 0.440 111 A N -1.231 121.644 122.820 0.091 0.000 2.125 111 A HA -0.153 4.250 4.320 0.139 0.000 0.219 111 A C 0.424 177.971 177.584 -0.062 0.000 1.156 111 A CA 0.614 52.656 52.037 0.009 0.000 0.671 111 A CB -0.869 18.096 19.000 -0.058 0.000 0.794 111 A HN 0.400 nan 8.150 nan 0.000 0.459 112 H N -0.536 118.557 119.070 0.040 0.000 2.878 112 H HA 0.275 4.915 4.556 0.141 0.000 0.290 112 H C 1.055 176.421 175.328 0.064 0.000 1.065 112 H CA 0.189 56.268 56.048 0.052 0.000 1.477 112 H CB 0.990 30.753 29.762 0.001 0.000 1.484 112 H HN 0.346 nan 8.280 nan 0.000 0.504 113 E N 1.980 122.275 120.200 0.159 0.000 2.171 113 E HA -0.208 4.225 4.350 0.139 0.000 0.197 113 E C 0.921 177.606 176.600 0.141 0.000 0.997 113 E CA 1.388 57.863 56.400 0.124 0.000 0.810 113 E CB 0.038 29.791 29.700 0.090 0.000 0.738 113 E HN 0.659 nan 8.360 nan 0.000 0.467 114 D N -0.957 119.558 120.400 0.192 0.000 2.310 114 D HA -0.080 4.644 4.640 0.139 0.000 0.212 114 D C 0.915 177.314 176.300 0.166 0.000 0.965 114 D CA 0.640 54.755 54.000 0.191 0.000 0.879 114 D CB 0.114 41.079 40.800 0.275 0.000 0.921 114 D HN 0.269 nan 8.370 nan 0.000 0.510 115 L N -0.069 121.234 121.223 0.133 0.000 2.667 115 L HA 0.182 4.605 4.340 0.139 0.000 0.232 115 L C 1.768 178.779 176.870 0.235 0.000 1.138 115 L CA -0.233 54.673 54.840 0.111 0.000 0.921 115 L CB 0.306 42.339 42.059 -0.044 0.000 1.180 115 L HN -0.223 nan 8.230 nan 0.000 0.487 116 R N 0.863 121.475 120.500 0.187 0.000 2.159 116 R HA -0.141 4.283 4.340 0.139 0.000 0.237 116 R C 1.686 177.999 176.300 0.022 0.000 1.131 116 R CA 1.144 57.302 56.100 0.097 0.000 0.982 116 R CB -0.333 29.977 30.300 0.016 0.000 0.868 116 R HN 0.376 nan 8.270 nan 0.000 0.453 117 K N 0.113 120.549 120.400 0.059 0.000 2.418 117 K HA 0.157 4.560 4.320 0.139 0.000 0.195 117 K C 0.588 177.204 176.600 0.027 0.000 1.035 117 K CA 0.251 56.546 56.287 0.014 0.000 1.003 117 K CB 0.299 32.796 32.500 -0.006 0.000 0.793 117 K HN 0.043 nan 8.250 nan 0.000 0.494 118 A N 1.588 124.484 122.820 0.127 0.000 2.440 118 A HA 0.443 4.847 4.320 0.139 0.000 0.251 118 A C -0.049 177.615 177.584 0.134 0.000 1.089 118 A CA -0.263 51.817 52.037 0.071 0.000 0.779 118 A CB 0.271 19.312 19.000 0.068 0.000 1.022 118 A HN 0.259 nan 8.150 nan 0.000 0.492 119 A N 2.220 125.012 122.820 -0.047 0.000 2.309 119 A HA 0.578 4.981 4.320 0.139 0.000 0.298 119 A C -0.263 177.521 177.584 0.334 0.000 1.165 119 A CA -0.412 51.718 52.037 0.156 0.000 0.821 119 A CB 0.527 19.503 19.000 -0.040 0.000 1.102 119 A HN 1.100 nan 8.150 nan 0.000 0.500 120 V N 3.698 123.859 119.914 0.412 0.000 2.328 120 V HA 0.288 4.491 4.120 0.139 0.000 0.278 120 V C -0.329 175.886 176.094 0.202 0.000 1.021 120 V CA -0.396 62.055 62.300 0.251 0.000 0.838 120 V CB 0.716 32.580 31.823 0.069 0.000 0.999 120 V HN 0.763 nan 8.190 nan 0.000 0.447 121 L N 7.137 128.463 121.223 0.171 0.000 2.265 121 L HA 0.603 5.026 4.340 0.139 0.000 0.288 121 L C -0.441 176.305 176.870 -0.206 0.000 1.058 121 L CA 0.253 55.021 54.840 -0.120 0.000 0.809 121 L CB 0.910 42.913 42.059 -0.094 0.000 1.179 121 L HN 0.522 nan 8.230 nan 0.000 0.429 122 I N 6.218 126.640 120.570 -0.247 0.000 2.312 122 I HA 0.252 4.506 4.170 0.139 0.000 0.290 122 I C -0.661 175.342 176.117 -0.189 0.000 1.008 122 I CA 0.077 61.272 61.300 -0.176 0.000 1.226 122 I CB 0.542 38.462 38.000 -0.133 0.000 1.371 122 I HN 0.358 nan 8.210 nan 0.000 0.468 123 F N 5.346 125.270 119.950 -0.045 0.000 2.413 123 F HA 0.464 5.071 4.527 0.133 0.000 0.359 123 F C 0.863 176.630 175.800 -0.054 0.000 1.122 123 F CA -0.854 57.122 58.000 -0.039 0.000 1.160 123 F CB 0.876 39.862 39.000 -0.023 0.000 1.146 123 F HN 0.510 nan 8.300 nan 0.000 0.514 124 A N 4.358 127.271 122.820 0.156 0.000 2.671 124 A HA 0.247 4.650 4.320 0.139 0.000 0.306 124 A C 0.309 177.925 177.584 0.053 0.000 1.473 124 A CA -0.336 51.739 52.037 0.062 0.000 1.155 124 A CB -0.742 18.272 19.000 0.024 0.000 1.123 124 A HN 0.690 nan 8.150 nan 0.000 0.545 125 N N 1.297 120.010 118.700 0.022 0.000 2.458 125 N HA 0.280 5.103 4.740 0.139 0.000 0.271 125 N C 0.143 175.626 175.510 -0.045 0.000 1.210 125 N CA -0.188 52.840 53.050 -0.036 0.000 0.978 125 N CB 0.332 38.780 38.487 -0.065 0.000 1.206 125 N HN 0.501 nan 8.380 nan 0.000 0.536 126 K N -0.231 120.129 120.400 -0.066 0.000 3.129 126 K HA -0.198 4.205 4.320 0.139 0.000 0.273 126 K C -0.051 176.521 176.600 -0.045 0.000 1.123 126 K CA 0.273 56.525 56.287 -0.059 0.000 0.800 126 K CB -1.207 31.260 32.500 -0.056 0.000 1.238 126 K HN 0.612 nan 8.250 nan 0.000 0.492 127 Q N 0.883 120.659 119.800 -0.040 0.000 2.541 127 Q HA -0.121 4.303 4.340 0.139 0.000 0.215 127 Q C 1.591 177.573 176.000 -0.031 0.000 0.977 127 Q CA 1.583 57.368 55.803 -0.029 0.000 0.934 127 Q CB 0.002 28.729 28.738 -0.017 0.000 0.988 127 Q HN 0.641 nan 8.270 nan 0.000 0.521 128 D N -1.111 119.266 120.400 -0.039 0.000 2.277 128 D HA -0.107 4.616 4.640 0.139 0.000 0.208 128 D C 0.597 176.877 176.300 -0.034 0.000 0.962 128 D CA 0.201 54.179 54.000 -0.038 0.000 0.865 128 D CB -0.008 40.765 40.800 -0.046 0.000 0.939 128 D HN 0.184 nan 8.370 nan 0.000 0.510 129 M N 0.946 120.525 119.600 -0.035 0.000 2.219 129 M HA 0.120 4.684 4.480 0.139 0.000 0.353 129 M C 0.221 176.505 176.300 -0.027 0.000 1.304 129 M CA -0.422 54.859 55.300 -0.032 0.000 1.115 129 M CB 1.112 33.691 32.600 -0.035 0.000 1.664 129 M HN -0.283 nan 8.290 nan 0.000 0.459 130 K N 1.885 122.271 120.400 -0.024 0.000 2.368 130 K HA 0.297 4.700 4.320 0.139 0.000 0.282 130 K C 0.874 177.462 176.600 -0.020 0.000 1.035 130 K CA 1.149 57.424 56.287 -0.020 0.000 0.973 130 K CB 0.264 32.753 32.500 -0.018 0.000 0.957 130 K HN 0.810 nan 8.250 nan 0.000 0.474 131 G N 2.704 111.493 108.800 -0.018 0.000 2.159 131 G HA2 -0.300 3.743 3.960 0.139 0.000 0.256 131 G HA3 -0.300 3.743 3.960 0.139 0.000 0.256 131 G C 0.440 175.326 174.900 -0.023 0.000 0.977 131 G CA 0.134 45.223 45.100 -0.019 0.000 0.652 131 G HN 1.061 nan 8.290 nan 0.000 0.531 132 C N -0.006 119.280 119.300 -0.025 0.000 2.703 132 C HA 0.688 5.231 4.460 0.139 0.000 0.411 132 C C 1.613 176.587 174.990 -0.027 0.000 1.290 132 C CA -0.955 58.045 59.018 -0.029 0.000 2.054 132 C CB -0.260 27.462 27.740 -0.030 0.000 2.732 132 C HN 0.549 nan 8.230 nan 0.000 0.650 133 M N 3.578 123.158 119.600 -0.034 0.000 2.250 133 M HA 0.189 4.752 4.480 0.139 0.000 0.337 133 M C 1.205 177.493 176.300 -0.021 0.000 1.161 133 M CA 0.678 55.959 55.300 -0.031 0.000 1.088 133 M CB 0.212 32.783 32.600 -0.047 0.000 1.639 133 M HN 0.977 nan 8.290 nan 0.000 0.447 134 T N -0.017 114.529 114.554 -0.012 0.000 2.860 134 T HA 0.374 4.807 4.350 0.139 0.000 0.299 134 T C 1.180 175.876 174.700 -0.007 0.000 1.045 134 T CA -0.403 61.692 62.100 -0.007 0.000 1.071 134 T CB 1.092 69.960 68.868 -0.001 0.000 0.985 134 T HN 0.705 nan 8.240 nan 0.000 0.537 135 A N 1.470 124.286 122.820 -0.006 0.000 1.978 135 A HA 0.143 4.546 4.320 0.139 0.000 0.220 135 A C 2.631 180.212 177.584 -0.004 0.000 1.170 135 A CA 1.801 53.832 52.037 -0.011 0.000 0.636 135 A CB -1.494 17.495 19.000 -0.019 0.000 0.810 135 A HN 1.242 nan 8.150 nan 0.000 0.448 136 A N -0.291 122.532 122.820 0.005 0.000 1.898 136 A HA -0.145 4.258 4.320 0.139 0.000 0.216 136 A C 1.924 179.521 177.584 0.022 0.000 1.181 136 A CA 1.597 53.644 52.037 0.017 0.000 0.620 136 A CB -0.459 18.553 19.000 0.019 0.000 0.819 136 A HN 0.633 nan 8.150 nan 0.000 0.442 137 E N -0.260 119.952 120.200 0.020 0.000 2.047 137 E HA -0.136 4.297 4.350 0.139 0.000 0.191 137 E C 1.886 178.516 176.600 0.051 0.000 0.987 137 E CA 1.228 57.647 56.400 0.033 0.000 0.799 137 E CB -0.290 29.422 29.700 0.020 0.000 0.752 137 E HN 0.689 nan 8.360 nan 0.000 0.449 138 I N 0.654 121.238 120.570 0.023 0.000 2.163 138 I HA -0.291 3.962 4.170 0.139 0.000 0.243 138 I C 2.657 178.795 176.117 0.035 0.000 1.085 138 I CA 0.850 62.166 61.300 0.025 0.000 1.347 138 I CB -0.309 37.684 38.000 -0.013 0.000 1.044 138 I HN 0.071 nan 8.210 nan 0.000 0.408 139 S N 0.616 116.315 115.700 -0.002 0.000 2.370 139 S HA -0.210 4.343 4.470 0.139 0.000 0.226 139 S C 2.037 176.615 174.600 -0.037 0.000 1.033 139 S CA 1.517 59.689 58.200 -0.047 0.000 1.011 139 S CB -0.093 63.098 63.200 -0.015 0.000 0.852 139 S HN 0.320 nan 8.310 nan 0.000 0.457 140 K N -0.677 119.732 120.400 0.014 0.000 2.026 140 K HA -0.135 4.268 4.320 0.139 0.000 0.208 140 K C 2.040 178.654 176.600 0.024 0.000 1.048 140 K CA 1.806 58.103 56.287 0.017 0.000 0.929 140 K CB -0.458 32.064 32.500 0.036 0.000 0.713 140 K HN 0.530 nan 8.250 nan 0.000 0.439 141 Y N 1.531 121.813 120.300 -0.030 0.000 2.181 141 Y HA -0.138 4.495 4.550 0.138 0.000 0.288 141 Y C 1.688 177.583 175.900 -0.007 0.000 1.146 141 Y CA 1.281 59.370 58.100 -0.018 0.000 1.164 141 Y CB 0.006 38.457 38.460 -0.014 0.000 0.982 141 Y HN -0.041 nan 8.280 nan 0.000 0.515 142 L N -0.319 120.986 121.223 0.138 0.000 2.551 142 L HA -0.098 4.325 4.340 0.139 0.000 0.228 142 L C 1.246 178.145 176.870 0.048 0.000 1.153 142 L CA 1.158 56.053 54.840 0.090 0.000 0.851 142 L CB -0.856 41.203 42.059 0.001 0.000 0.959 142 L HN 0.214 nan 8.230 nan 0.000 0.451 143 T N 0.309 114.832 114.554 -0.051 0.000 3.558 143 T HA -0.219 4.214 4.350 0.139 0.000 0.391 143 T C 1.174 175.788 174.700 -0.143 0.000 0.766 143 T CA 0.194 62.240 62.100 -0.090 0.000 1.951 143 T CB -0.964 67.834 68.868 -0.117 0.000 1.743 143 T HN 0.316 nan 8.240 nan 0.000 0.688 144 L N 0.959 121.979 121.223 -0.337 0.000 2.083 144 L HA -0.112 4.311 4.340 0.139 0.000 0.209 144 L C 2.825 179.195 176.870 -0.833 0.000 1.083 144 L CA 1.888 56.212 54.840 -0.861 0.000 0.752 144 L CB -0.776 40.452 42.059 -1.384 0.000 0.899 144 L HN 0.739 nan 8.230 nan 0.000 0.433 145 S N -1.248 114.292 115.700 -0.267 0.000 2.440 145 S HA -0.160 4.393 4.470 0.139 0.000 0.238 145 S C 1.915 176.583 174.600 0.114 0.000 1.010 145 S CA 1.439 59.731 58.200 0.152 0.000 0.972 145 S CB -0.392 62.895 63.200 0.145 0.000 0.774 145 S HN 0.360 nan 8.310 nan 0.000 0.501 146 S N 1.188 116.883 115.700 -0.008 0.000 2.522 146 S HA 0.304 4.857 4.470 0.139 0.000 0.227 146 S C 0.613 175.252 174.600 0.065 0.000 0.986 146 S CA 0.090 58.301 58.200 0.018 0.000 0.929 146 S CB -0.427 62.747 63.200 -0.042 0.000 0.769 146 S HN 0.546 nan 8.310 nan 0.000 0.529 147 I N 2.526 123.123 120.570 0.045 0.000 2.347 147 I HA 0.126 4.379 4.170 0.139 0.000 0.294 147 I C 0.873 177.176 176.117 0.309 0.000 1.090 147 I CA -0.165 61.223 61.300 0.146 0.000 1.314 147 I CB 0.687 38.691 38.000 0.006 0.000 1.423 147 I HN -0.090 nan 8.210 nan 0.000 0.503 148 K N 3.682 124.221 120.400 0.231 0.000 2.380 148 K HA 0.061 4.464 4.320 0.139 0.000 0.198 148 K C 0.815 177.501 176.600 0.144 0.000 1.070 148 K CA 0.347 56.752 56.287 0.197 0.000 1.040 148 K CB 0.218 32.794 32.500 0.126 0.000 0.903 148 K HN 0.636 nan 8.250 nan 0.000 0.549 149 D N -1.061 119.413 120.400 0.124 0.000 2.369 149 D HA 0.028 4.751 4.640 0.139 0.000 0.211 149 D C -0.203 175.951 176.300 -0.242 0.000 1.077 149 D CA -0.066 53.906 54.000 -0.046 0.000 0.842 149 D CB -0.051 40.694 40.800 -0.091 0.000 0.947 149 D HN 0.100 nan 8.370 nan 0.000 0.509 150 H N -0.037 119.135 119.070 0.170 0.000 2.806 150 H HA 0.479 5.120 4.556 0.142 0.000 0.367 150 H C -2.445 173.054 175.328 0.285 0.000 1.136 150 H CA -1.748 54.412 56.048 0.187 0.000 1.178 150 H CB 1.926 31.796 29.762 0.180 0.000 1.718 150 H HN -0.158 nan 8.280 nan 0.000 0.540 151 P HA 0.028 nan 4.420 nan 0.000 0.271 151 P C -0.735 176.920 177.300 0.593 0.000 1.216 151 P CA -0.172 63.152 63.100 0.373 0.000 0.776 151 P CB 0.842 32.712 31.700 0.283 0.000 0.881 152 W N 2.284 123.797 121.300 0.355 0.000 3.107 152 W HA 0.596 5.340 4.660 0.139 0.000 0.331 152 W C -1.971 174.334 176.519 -0.357 0.000 1.204 152 W CA -0.850 56.515 57.345 0.034 0.000 1.184 152 W CB 0.914 30.361 29.460 -0.021 0.000 1.421 152 W HN 0.489 nan 8.180 nan 0.000 0.544 153 H N 1.776 120.394 119.070 -0.753 0.000 2.954 153 H HA 0.583 5.221 4.556 0.138 0.000 0.361 153 H C -1.871 173.193 175.328 -0.439 0.000 1.122 153 H CA -0.678 54.780 56.048 -0.983 0.000 1.217 153 H CB 2.330 30.675 29.762 -2.361 0.000 1.776 153 H HN 0.622 nan 8.280 nan 0.000 0.533 154 I N 3.883 124.036 120.570 -0.696 0.000 2.377 154 I HA 0.356 4.609 4.170 0.139 0.000 0.293 154 I C -1.148 174.596 176.117 -0.622 0.000 0.987 154 I CA -0.627 60.398 61.300 -0.458 0.000 1.185 154 I CB 1.059 38.967 38.000 -0.152 0.000 1.341 154 I HN 0.658 nan 8.210 nan 0.000 0.455 155 Q N 5.220 124.845 119.800 -0.292 0.000 2.310 155 Q HA 0.401 4.824 4.340 0.139 0.000 0.270 155 Q C -1.214 174.866 176.000 0.133 0.000 1.025 155 Q CA -0.419 55.359 55.803 -0.041 0.000 0.772 155 Q CB 1.932 30.722 28.738 0.087 0.000 1.253 155 Q HN 0.698 nan 8.270 nan 0.000 0.450 156 S N 2.378 118.130 115.700 0.086 0.000 2.549 156 S HA 0.515 5.068 4.470 0.139 0.000 0.283 156 S C -0.244 174.425 174.600 0.114 0.000 1.320 156 S CA -0.147 58.102 58.200 0.082 0.000 1.058 156 S CB -0.401 62.821 63.200 0.036 0.000 0.882 156 S HN 0.798 nan 8.310 nan 0.000 0.498 157 C N 1.090 120.425 119.300 0.058 0.000 3.291 157 C HA 0.843 5.386 4.460 0.139 0.000 0.316 157 C C -0.602 174.334 174.990 -0.090 0.000 1.391 157 C CA -1.176 57.818 59.018 -0.040 0.000 1.394 157 C CB 0.617 28.246 27.740 -0.186 0.000 1.744 157 C HN 0.844 nan 8.230 nan 0.000 0.461 158 C N 2.052 121.275 119.300 -0.128 0.000 2.407 158 C HA 0.754 5.297 4.460 0.139 0.000 0.328 158 C C 1.425 176.306 174.990 -0.182 0.000 1.137 158 C CA 0.548 59.488 59.018 -0.130 0.000 1.390 158 C CB 0.143 27.825 27.740 -0.097 0.000 1.989 158 C HN 1.445 nan 8.230 nan 0.000 0.432 159 A N 4.706 127.404 122.820 -0.203 0.000 1.972 159 A HA -0.021 4.382 4.320 0.139 0.000 0.219 159 A C 1.891 179.355 177.584 -0.200 0.000 1.169 159 A CA 1.534 53.427 52.037 -0.240 0.000 0.635 159 A CB -0.361 18.502 19.000 -0.229 0.000 0.810 159 A HN 0.928 nan 8.150 nan 0.000 0.446 160 L N -0.248 120.883 121.223 -0.153 0.000 2.042 160 L HA -0.162 4.261 4.340 0.139 0.000 0.210 160 L C 2.714 179.506 176.870 -0.130 0.000 1.076 160 L CA 1.893 56.657 54.840 -0.126 0.000 0.749 160 L CB -0.890 41.110 42.059 -0.098 0.000 0.893 160 L HN 0.627 nan 8.230 nan 0.000 0.432 161 T N -4.328 110.147 114.554 -0.132 0.000 3.060 161 T HA 0.272 4.705 4.350 0.139 0.000 0.249 161 T C 1.490 176.090 174.700 -0.167 0.000 1.079 161 T CA 0.404 62.427 62.100 -0.128 0.000 1.013 161 T CB 0.654 69.462 68.868 -0.099 0.000 0.975 161 T HN 0.464 nan 8.240 nan 0.000 0.518 162 G N 1.557 110.229 108.800 -0.214 0.000 2.168 162 G HA2 -0.271 3.772 3.960 0.139 0.000 0.263 162 G HA3 -0.271 3.772 3.960 0.139 0.000 0.263 162 G C -0.185 174.592 174.900 -0.205 0.000 0.977 162 G CA 0.166 45.098 45.100 -0.280 0.000 0.659 162 G HN 0.666 nan 8.290 nan 0.000 0.533 163 E N -0.236 119.878 120.200 -0.144 0.000 2.414 163 E HA 0.390 4.823 4.350 0.139 0.000 0.263 163 E C 1.453 178.013 176.600 -0.066 0.000 1.000 163 E CA 0.844 57.194 56.400 -0.084 0.000 0.914 163 E CB 0.363 30.025 29.700 -0.063 0.000 0.948 163 E HN 1.259 nan 8.360 nan 0.000 0.444 164 G N 2.625 111.425 108.800 0.000 0.000 2.225 164 G HA2 -0.327 3.717 3.960 0.139 0.000 0.254 164 G HA3 -0.327 3.717 3.960 0.139 0.000 0.254 164 G C 0.831 175.839 174.900 0.179 0.000 0.988 164 G CA 0.371 45.523 45.100 0.087 0.000 0.625 164 G HN 0.505 nan 8.290 nan 0.000 0.527 165 L N -0.066 121.190 121.223 0.056 0.000 2.072 165 L HA -0.049 4.374 4.340 0.139 0.000 0.205 165 L C 3.063 180.196 176.870 0.440 0.000 1.079 165 L CA 1.686 56.620 54.840 0.156 0.000 0.752 165 L CB -0.757 41.228 42.059 -0.122 0.000 0.906 165 L HN 0.477 nan 8.230 nan 0.000 0.436 166 C N -0.177 119.302 119.300 0.300 0.000 2.429 166 C HA -0.178 4.365 4.460 0.139 0.000 0.277 166 C C 2.823 177.948 174.990 0.224 0.000 1.262 166 C CA 0.614 59.810 59.018 0.296 0.000 1.733 166 C CB -0.707 27.148 27.740 0.191 0.000 2.010 166 C HN 0.528 nan 8.230 nan 0.000 0.483 167 Q N 0.755 120.678 119.800 0.205 0.000 2.084 167 Q HA 0.002 4.426 4.340 0.139 0.000 0.202 167 Q C 2.430 178.548 176.000 0.196 0.000 0.978 167 Q CA 1.943 57.852 55.803 0.176 0.000 0.844 167 Q CB -0.928 27.913 28.738 0.173 0.000 0.898 167 Q HN 0.704 nan 8.270 nan 0.000 0.426 168 G N 0.647 109.625 108.800 0.297 0.000 2.459 168 G HA2 -0.266 3.777 3.960 0.139 0.000 0.217 168 G HA3 -0.266 3.777 3.960 0.139 0.000 0.217 168 G C 1.342 176.311 174.900 0.114 0.000 1.183 168 G CA 0.895 46.102 45.100 0.179 0.000 0.776 168 G HN 0.335 nan 8.290 nan 0.000 0.552 169 L N 0.803 122.112 121.223 0.142 0.000 2.079 169 L HA -0.044 4.380 4.340 0.139 0.000 0.210 169 L C 2.655 179.476 176.870 -0.081 0.000 1.081 169 L CA 2.168 56.965 54.840 -0.072 0.000 0.752 169 L CB -0.615 41.393 42.059 -0.085 0.000 0.896 169 L HN 0.401 nan 8.230 nan 0.000 0.433 170 E N -1.754 118.462 120.200 0.026 0.000 2.077 170 E HA -0.295 4.139 4.350 0.139 0.000 0.193 170 E C 1.819 178.409 176.600 -0.016 0.000 0.989 170 E CA 1.554 57.961 56.400 0.012 0.000 0.800 170 E CB -0.434 29.295 29.700 0.048 0.000 0.746 170 E HN 0.685 nan 8.360 nan 0.000 0.452 171 W N 1.052 122.238 121.300 -0.190 0.000 2.363 171 W HA -0.174 4.568 4.660 0.137 0.000 0.296 171 W C 1.880 178.312 176.519 -0.145 0.000 1.212 171 W CA 1.523 58.716 57.345 -0.252 0.000 1.260 171 W CB -0.054 29.107 29.460 -0.498 0.000 1.131 171 W HN -0.008 nan 8.180 nan 0.000 0.530 172 M N 0.112 119.614 119.600 -0.164 0.000 2.099 172 M HA -0.086 4.477 4.480 0.139 0.000 0.262 172 M C 1.468 177.568 176.300 -0.333 0.000 1.067 172 M CA 1.875 56.894 55.300 -0.467 0.000 1.124 172 M CB -1.179 30.893 32.600 -0.881 0.000 1.353 172 M HN -0.076 nan 8.290 nan 0.000 0.410 173 T N 0.000 114.423 114.554 -0.218 0.000 3.816 173 T HA 0.000 4.433 4.350 0.139 0.000 0.228 173 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 173 T CB 0.000 68.874 68.868 0.010 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658