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 3bxp_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQVEQRTLN TAAHPFQITA YWLDQISDFE TAVDYPIXII CPGGGFTYHS DATA SEQUENCE GREEAPIATR XXAAGXHTVV LNYQLIVGDQ SVYPWALQQL GATIDWITTQ DATA SEQUENCE ASAHHVDCQR IILAGFSAGG HVVATYNGVA TQPELRTRYH LDHYQGQHAA DATA SEQUENCE IILGYPVIDL TAGFPTTSAA RNQITTDARL WAAQRLVTPA SKPAFVWQTA DATA SEQUENCE TDESVPPINS LKYVQAXLQH QVATAYHLFG SGXXXXXXXX XXXXXXXXDK DATA SEQUENCE YLNDQAAIWP QLALRWLQEQ GLLA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.944 174.900 0.073 0.000 0.946 0 G CA 0.000 45.129 45.100 0.048 0.000 0.502 3 V N 1.219 121.168 119.914 0.058 0.000 2.435 3 V HA 0.686 4.805 4.120 -0.003 0.000 0.290 3 V C 0.050 176.087 176.094 -0.096 0.000 1.030 3 V CA -0.546 61.678 62.300 -0.126 0.000 0.881 3 V CB 1.671 33.434 31.823 -0.101 0.000 0.983 3 V HN 0.836 nan 8.190 nan 0.000 0.445 4 E N 3.523 123.601 120.200 -0.203 0.000 2.218 4 E HA 0.395 4.743 4.350 -0.003 0.000 0.263 4 E C -1.174 175.328 176.600 -0.163 0.000 0.879 4 E CA -0.754 55.614 56.400 -0.054 0.000 0.762 4 E CB 1.337 31.162 29.700 0.209 0.000 1.166 4 E HN 0.630 nan 8.360 nan 0.000 0.415 5 Q N 3.775 123.501 119.800 -0.122 0.000 2.257 5 Q HA 0.467 4.805 4.340 -0.003 0.000 0.255 5 Q C -0.400 175.510 176.000 -0.151 0.000 0.920 5 Q CA -0.496 55.212 55.803 -0.158 0.000 0.927 5 Q CB 1.738 30.405 28.738 -0.119 0.000 1.229 5 Q HN 0.433 nan 8.270 nan 0.000 0.433 6 R N 1.052 121.408 120.500 -0.239 0.000 2.771 6 R HA 0.553 4.891 4.340 -0.003 0.000 0.274 6 R C -0.806 175.292 176.300 -0.336 0.000 0.987 6 R CA -0.680 55.246 56.100 -0.290 0.000 0.908 6 R CB 1.879 31.907 30.300 -0.454 0.000 1.213 6 R HN 0.432 nan 8.270 nan 0.000 0.468 7 T N 3.045 117.413 114.554 -0.310 0.000 2.772 7 T HA 0.502 4.851 4.350 -0.003 0.000 0.288 7 T C 0.280 174.708 174.700 -0.454 0.000 0.994 7 T CA -0.473 61.418 62.100 -0.349 0.000 0.951 7 T CB 0.721 69.458 68.868 -0.219 0.000 0.933 7 T HN 0.180 nan 8.240 nan 0.000 0.447 8 L N 3.151 123.905 121.223 -0.780 0.000 2.331 8 L HA 0.707 5.045 4.340 -0.003 0.000 0.268 8 L C 0.083 176.558 176.870 -0.659 0.000 1.015 8 L CA -1.131 53.217 54.840 -0.821 0.000 0.807 8 L CB 1.441 42.783 42.059 -1.195 0.000 1.293 8 L HN 0.458 nan 8.230 nan 0.000 0.451 9 N N -0.444 118.118 118.700 -0.230 0.000 2.336 9 N HA 0.459 5.197 4.740 -0.003 0.000 0.290 9 N C -1.514 174.165 175.510 0.282 0.000 1.058 9 N CA -0.176 52.914 53.050 0.066 0.000 0.865 9 N CB 2.342 40.845 38.487 0.026 0.000 1.581 9 N HN 0.565 nan 8.380 nan 0.000 0.480 10 T N 1.505 116.321 114.554 0.438 0.000 2.894 10 T HA 0.647 4.995 4.350 -0.003 0.000 0.309 10 T C -0.422 174.538 174.700 0.434 0.000 1.208 10 T CA 0.389 62.762 62.100 0.455 0.000 1.016 10 T CB 0.777 69.963 68.868 0.530 0.000 1.192 10 T HN 0.996 nan 8.240 nan 0.000 0.491 11 A N 2.054 125.127 122.820 0.422 0.000 2.798 11 A HA 0.093 4.411 4.320 -0.003 0.000 0.282 11 A C 1.338 179.151 177.584 0.382 0.000 1.464 11 A CA 1.815 54.115 52.037 0.439 0.000 0.844 11 A CB -2.412 16.963 19.000 0.625 0.000 1.006 11 A HN 2.682 nan 8.150 nan 0.000 0.577 12 A N -2.833 120.117 122.820 0.217 0.000 2.847 12 A HA -0.203 4.115 4.320 -0.003 0.000 0.263 12 A C 0.111 177.585 177.584 -0.184 0.000 1.391 12 A CA 2.140 54.188 52.037 0.017 0.000 0.866 12 A CB -2.508 16.452 19.000 -0.067 0.000 1.057 12 A HN 2.075 nan 8.150 nan 0.000 0.673 13 H N -0.804 118.261 119.070 -0.008 0.000 2.791 13 H HA 0.469 5.024 4.556 -0.003 0.000 0.272 13 H C -2.771 172.653 175.328 0.160 0.000 1.188 13 H CA -1.578 54.458 56.048 -0.021 0.000 1.436 13 H CB 0.738 30.448 29.762 -0.088 0.000 1.467 13 H HN 0.259 nan 8.280 nan 0.000 0.500 14 P HA 0.092 nan 4.420 nan 0.000 0.269 14 P C -0.852 176.601 177.300 0.255 0.000 1.215 14 P CA -0.113 63.069 63.100 0.136 0.000 0.780 14 P CB 0.588 32.283 31.700 -0.008 0.000 0.898 15 F N -1.735 118.206 119.950 -0.016 0.000 2.654 15 F HA 0.556 5.081 4.527 -0.003 0.000 0.308 15 F C -1.142 174.596 175.800 -0.102 0.000 1.108 15 F CA -1.216 56.761 58.000 -0.038 0.000 0.957 15 F CB 1.206 40.201 39.000 -0.009 0.000 1.309 15 F HN 0.154 nan 8.300 nan 0.000 0.446 16 Q N 3.068 122.855 119.800 -0.021 0.000 2.274 16 Q HA 0.766 5.104 4.340 -0.003 0.000 0.260 16 Q C -0.778 175.152 176.000 -0.116 0.000 0.974 16 Q CA -1.063 54.643 55.803 -0.160 0.000 0.876 16 Q CB 3.038 31.697 28.738 -0.132 0.000 1.297 16 Q HN 0.776 nan 8.270 nan 0.000 0.446 17 I N -2.073 118.363 120.570 -0.223 0.000 2.785 17 I HA 0.695 4.863 4.170 -0.003 0.000 0.302 17 I C -0.883 175.084 176.117 -0.250 0.000 1.069 17 I CA -0.721 60.458 61.300 -0.202 0.000 1.045 17 I CB 2.662 40.516 38.000 -0.242 0.000 1.236 17 I HN 0.304 nan 8.210 nan 0.000 0.429 18 T N 3.706 118.121 114.554 -0.231 0.000 2.824 18 T HA 0.749 5.098 4.350 -0.003 0.000 0.282 18 T C -0.379 174.040 174.700 -0.468 0.000 0.993 18 T CA -0.531 61.356 62.100 -0.355 0.000 0.967 18 T CB 1.585 70.239 68.868 -0.357 0.000 0.960 18 T HN 0.854 nan 8.240 nan 0.000 0.441 19 A N 2.820 125.267 122.820 -0.621 0.000 2.317 19 A HA 0.752 5.070 4.320 -0.003 0.000 0.327 19 A C -1.447 175.506 177.584 -1.052 0.000 1.178 19 A CA -0.661 50.879 52.037 -0.829 0.000 0.817 19 A CB 0.538 18.921 19.000 -1.029 0.000 1.189 19 A HN 0.855 nan 8.150 nan 0.000 0.489 20 Y N 0.790 120.737 120.300 -0.589 0.000 2.464 20 Y HA 0.346 4.894 4.550 -0.003 0.000 0.326 20 Y C -0.879 174.886 175.900 -0.225 0.000 0.969 20 Y CA -0.179 57.730 58.100 -0.318 0.000 1.270 20 Y CB 0.936 39.306 38.460 -0.151 0.000 1.103 20 Y HN 0.710 nan 8.280 nan 0.000 0.491 21 W N 5.127 126.480 121.300 0.088 0.000 2.342 21 W HA 0.432 5.091 4.660 -0.003 0.000 0.310 21 W C -0.546 176.122 176.519 0.249 0.000 1.128 21 W CA -0.901 56.498 57.345 0.090 0.000 1.322 21 W CB 0.653 29.962 29.460 -0.252 0.000 1.251 21 W HN 0.261 nan 8.180 nan 0.000 0.439 22 L N 4.897 126.490 121.223 0.616 0.000 2.499 22 L HA 0.025 4.363 4.340 -0.003 0.000 0.273 22 L C 0.422 177.479 176.870 0.311 0.000 1.195 22 L CA 0.458 55.417 54.840 0.199 0.000 0.882 22 L CB -0.200 41.642 42.059 -0.363 0.000 1.133 22 L HN 0.320 nan 8.230 nan 0.000 0.483 23 D N 3.458 123.983 120.400 0.209 0.000 2.399 23 D HA 0.079 4.717 4.640 -0.003 0.000 0.241 23 D C 0.106 176.557 176.300 0.253 0.000 1.133 23 D CA -0.113 54.022 54.000 0.225 0.000 0.890 23 D CB 0.560 41.446 40.800 0.143 0.000 1.201 23 D HN 0.396 nan 8.370 nan 0.000 0.432 24 Q N 1.008 120.960 119.800 0.252 0.000 2.340 24 Q HA 0.308 4.646 4.340 -0.003 0.000 0.249 24 Q C 0.035 176.093 176.000 0.096 0.000 0.957 24 Q CA -0.184 55.726 55.803 0.179 0.000 0.882 24 Q CB 1.231 30.004 28.738 0.057 0.000 1.235 24 Q HN 0.384 nan 8.270 nan 0.000 0.439 25 I N 0.535 121.142 120.570 0.063 0.000 2.385 25 I HA 0.093 4.261 4.170 -0.003 0.000 0.294 25 I C 0.667 176.751 176.117 -0.057 0.000 0.988 25 I CA -0.374 60.930 61.300 0.008 0.000 1.265 25 I CB 1.489 39.495 38.000 0.011 0.000 1.388 25 I HN 0.363 nan 8.210 nan 0.000 0.480 26 S N 4.745 120.397 115.700 -0.081 0.000 2.405 26 S HA 0.276 4.745 4.470 -0.003 0.000 0.291 26 S C -0.722 173.726 174.600 -0.253 0.000 1.137 26 S CA -0.393 57.715 58.200 -0.154 0.000 1.061 26 S CB -0.573 62.551 63.200 -0.126 0.000 1.001 26 S HN 0.730 nan 8.310 nan 0.000 0.507 27 D N 2.687 122.871 120.400 -0.360 0.000 2.768 27 D HA 0.273 4.912 4.640 -0.003 0.000 0.327 27 D C -1.025 174.884 176.300 -0.652 0.000 1.302 27 D CA -0.698 53.014 54.000 -0.480 0.000 0.897 27 D CB -0.209 40.476 40.800 -0.192 0.000 1.420 27 D HN 0.331 nan 8.370 nan 0.000 0.494 28 F N 0.018 119.962 119.950 -0.010 0.000 2.963 28 F HA 0.363 4.888 4.527 -0.003 0.000 0.321 28 F C 0.106 175.897 175.800 -0.016 0.000 1.234 28 F CA -0.441 57.551 58.000 -0.014 0.000 1.296 28 F CB 0.154 39.148 39.000 -0.010 0.000 0.981 28 F HN -0.052 nan 8.300 nan 0.000 0.507 29 E N -0.000 120.230 120.200 0.050 0.000 2.212 29 E HA 0.344 4.692 4.350 -0.003 0.000 0.270 29 E C 0.293 176.890 176.600 -0.006 0.000 0.956 29 E CA -0.549 55.866 56.400 0.024 0.000 0.825 29 E CB 1.198 30.896 29.700 -0.003 0.000 1.167 29 E HN 0.157 nan 8.360 nan 0.000 0.400 30 T N -1.814 112.733 114.554 -0.011 0.000 2.860 30 T HA 0.468 4.816 4.350 -0.003 0.000 0.299 30 T C 0.557 175.215 174.700 -0.071 0.000 1.045 30 T CA -0.702 61.381 62.100 -0.028 0.000 1.071 30 T CB 0.748 69.604 68.868 -0.021 0.000 0.985 30 T HN 0.492 nan 8.240 nan 0.000 0.537 31 A N 1.320 124.089 122.820 -0.085 0.000 2.565 31 A HA 0.450 4.768 4.320 -0.003 0.000 0.237 31 A C 0.327 177.814 177.584 -0.160 0.000 1.053 31 A CA -0.474 51.481 52.037 -0.137 0.000 0.755 31 A CB -0.285 18.640 19.000 -0.125 0.000 0.980 31 A HN 1.339 nan 8.150 nan 0.000 0.506 32 V N 3.408 123.171 119.914 -0.251 0.000 2.588 32 V HA 0.498 4.616 4.120 -0.003 0.000 0.304 32 V C -1.280 174.580 176.094 -0.390 0.000 1.042 32 V CA -0.871 61.233 62.300 -0.326 0.000 0.877 32 V CB 1.836 33.385 31.823 -0.456 0.000 0.996 32 V HN 0.895 nan 8.190 nan 0.000 0.425 33 D N 5.369 125.636 120.400 -0.221 0.000 2.198 33 D HA 0.389 5.027 4.640 -0.003 0.000 0.245 33 D C -0.874 175.365 176.300 -0.101 0.000 1.079 33 D CA 0.408 54.358 54.000 -0.083 0.000 0.854 33 D CB 1.168 41.996 40.800 0.045 0.000 1.148 33 D HN 0.539 nan 8.370 nan 0.000 0.456 34 Y N 1.876 122.246 120.300 0.117 0.000 2.301 34 Y HA 0.287 4.836 4.550 -0.003 0.000 0.325 34 Y C -1.620 174.343 175.900 0.105 0.000 1.203 34 Y CA -2.165 55.938 58.100 0.006 0.000 1.255 34 Y CB 0.358 38.650 38.460 -0.281 0.000 1.232 34 Y HN 0.213 nan 8.280 nan 0.000 0.501 35 P HA 0.182 nan 4.420 nan 0.000 0.271 35 P C -0.641 176.818 177.300 0.265 0.000 1.244 35 P CA -0.009 63.221 63.100 0.218 0.000 0.793 35 P CB 0.939 32.730 31.700 0.152 0.000 0.984 39 I N 4.966 125.620 120.570 0.139 0.000 2.304 39 I HA 0.301 4.469 4.170 -0.003 0.000 0.291 39 I C -0.293 175.941 176.117 0.195 0.000 1.018 39 I CA -0.322 61.109 61.300 0.220 0.000 1.260 39 I CB 1.119 39.278 38.000 0.265 0.000 1.390 39 I HN 0.527 nan 8.210 nan 0.000 0.475 40 C N 8.623 128.048 119.300 0.208 0.000 2.223 40 C HA 0.382 4.840 4.460 -0.003 0.000 0.324 40 C C -1.971 173.252 174.990 0.387 0.000 1.196 40 C CA -1.508 57.675 59.018 0.274 0.000 1.628 40 C CB -0.198 27.592 27.740 0.083 0.000 2.229 40 C HN 0.461 nan 8.230 nan 0.000 0.486 41 P HA 0.252 nan 4.420 nan 0.000 0.273 41 P C 0.515 177.948 177.300 0.223 0.000 1.250 41 P CA 0.337 63.588 63.100 0.253 0.000 0.793 41 P CB 0.575 32.333 31.700 0.097 0.000 1.011 42 G N -0.808 108.043 108.800 0.084 0.000 2.489 42 G HA2 0.428 4.387 3.960 -0.003 0.000 0.271 42 G HA3 0.428 4.387 3.960 -0.003 0.000 0.271 42 G C 0.452 175.166 174.900 -0.310 0.000 1.427 42 G CA -0.277 44.786 45.100 -0.062 0.000 1.057 42 G HN 0.811 nan 8.290 nan 0.000 0.532 43 G N -3.185 105.297 108.800 -0.530 0.000 2.173 43 G HA2 0.359 4.317 3.960 -0.003 0.000 0.142 43 G HA3 0.359 4.317 3.960 -0.003 0.000 0.142 43 G C 1.182 175.674 174.900 -0.679 0.000 1.019 43 G CA 0.731 45.119 45.100 -1.186 0.000 0.699 43 G HN 2.352 nan 8.290 nan 0.000 0.495 44 G N -0.274 108.263 108.800 -0.438 0.000 2.258 44 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.274 44 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.274 44 G C 0.870 175.818 174.900 0.080 0.000 1.021 44 G CA 0.796 45.787 45.100 -0.182 0.000 0.798 44 G HN 1.794 nan 8.290 nan 0.000 0.507 45 F N -2.496 117.490 119.950 0.060 0.000 2.914 45 F HA -0.282 4.244 4.527 -0.003 0.000 0.304 45 F C 1.932 177.729 175.800 -0.005 0.000 0.712 45 F CA 2.562 60.603 58.000 0.067 0.000 1.211 45 F CB -2.243 36.818 39.000 0.102 0.000 1.515 45 F HN 0.886 nan 8.300 nan 0.000 0.350 46 T N -3.755 110.847 114.554 0.079 0.000 2.958 46 T HA 0.422 4.771 4.350 -0.003 0.000 0.256 46 T C -0.011 174.736 174.700 0.079 0.000 0.983 46 T CA 0.698 62.858 62.100 0.099 0.000 0.924 46 T CB 0.432 69.406 68.868 0.177 0.000 1.136 46 T HN 0.521 nan 8.240 nan 0.000 0.506 47 Y N -0.223 119.975 120.300 -0.170 0.000 2.689 47 Y HA 0.753 5.301 4.550 -0.003 0.000 0.333 47 Y C -1.480 174.184 175.900 -0.393 0.000 1.190 47 Y CA -1.992 55.951 58.100 -0.261 0.000 1.063 47 Y CB 0.642 39.034 38.460 -0.113 0.000 1.294 47 Y HN 0.039 nan 8.280 nan 0.000 0.466 48 H N 0.456 119.507 119.070 -0.031 0.000 2.595 48 H HA 0.490 5.045 4.556 -0.003 0.000 0.313 48 H C -0.497 174.832 175.328 0.000 0.000 1.023 48 H CA -0.751 55.200 56.048 -0.162 0.000 1.218 48 H CB 1.613 31.282 29.762 -0.156 0.000 1.403 48 H HN 0.743 nan 8.280 nan 0.000 0.477 49 S N 2.277 117.963 115.700 -0.023 0.000 2.549 49 S HA 0.200 4.668 4.470 -0.003 0.000 0.283 49 S C 1.313 175.959 174.600 0.076 0.000 1.320 49 S CA 0.052 58.324 58.200 0.120 0.000 1.058 49 S CB 0.407 63.615 63.200 0.015 0.000 0.882 49 S HN 0.894 nan 8.310 nan 0.000 0.498 50 G N 3.761 112.611 108.800 0.083 0.000 2.815 50 G HA2 0.064 4.022 3.960 -0.003 0.000 0.215 50 G HA3 0.064 4.022 3.960 -0.003 0.000 0.215 50 G C 1.212 176.107 174.900 -0.008 0.000 1.054 50 G CA -0.177 44.934 45.100 0.019 0.000 0.832 50 G HN 0.701 nan 8.290 nan 0.000 0.557 51 R N 0.533 121.042 120.500 0.016 0.000 2.081 51 R HA -0.050 4.288 4.340 -0.003 0.000 0.235 51 R C 1.981 178.276 176.300 -0.009 0.000 1.131 51 R CA 1.872 57.975 56.100 0.006 0.000 0.960 51 R CB 0.064 30.376 30.300 0.020 0.000 0.856 51 R HN 0.258 nan 8.270 nan 0.000 0.436 52 E N -0.229 119.959 120.200 -0.020 0.000 2.216 52 E HA -0.055 4.293 4.350 -0.003 0.000 0.192 52 E C 1.717 178.248 176.600 -0.116 0.000 0.973 52 E CA 0.821 57.213 56.400 -0.014 0.000 0.851 52 E CB 0.173 29.905 29.700 0.053 0.000 0.804 52 E HN 0.316 nan 8.360 nan 0.000 0.477 53 E N 0.972 121.026 120.200 -0.243 0.000 2.077 53 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 53 E C 1.924 178.430 176.600 -0.157 0.000 0.989 53 E CA 1.302 57.491 56.400 -0.351 0.000 0.800 53 E CB -0.360 29.154 29.700 -0.311 0.000 0.746 53 E HN 0.278 nan 8.360 nan 0.000 0.452 54 A N 1.440 124.197 122.820 -0.105 0.000 1.865 54 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 54 A C -0.294 177.234 177.584 -0.092 0.000 1.191 54 A CA 1.576 53.553 52.037 -0.099 0.000 0.623 54 A CB -1.606 17.351 19.000 -0.071 0.000 0.826 54 A HN 0.212 nan 8.150 nan 0.000 0.444 55 P HA -0.009 nan 4.420 nan 0.000 0.225 55 P C 1.415 178.693 177.300 -0.037 0.000 1.156 55 P CA 0.657 63.728 63.100 -0.049 0.000 0.787 55 P CB -0.142 31.543 31.700 -0.024 0.000 0.802 56 I N 0.093 120.670 120.570 0.012 0.000 2.202 56 I HA -0.219 3.949 4.170 -0.003 0.000 0.242 56 I C 2.452 178.590 176.117 0.035 0.000 1.091 56 I CA 1.436 62.789 61.300 0.088 0.000 1.368 56 I CB -0.856 37.309 38.000 0.274 0.000 1.058 56 I HN -0.084 nan 8.210 nan 0.000 0.410 57 A N 0.450 123.263 122.820 -0.013 0.000 1.908 57 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 57 A C 2.373 179.889 177.584 -0.112 0.000 1.181 57 A CA 2.537 54.536 52.037 -0.063 0.000 0.627 57 A CB -1.073 17.826 19.000 -0.169 0.000 0.818 57 A HN 0.397 nan 8.150 nan 0.000 0.445 58 T N -0.648 113.830 114.554 -0.127 0.000 2.777 58 T HA -0.022 4.326 4.350 -0.003 0.000 0.266 58 T C 1.340 175.975 174.700 -0.110 0.000 1.040 58 T CA 1.288 63.310 62.100 -0.131 0.000 1.141 58 T CB -0.207 68.590 68.868 -0.118 0.000 0.868 58 T HN 0.562 nan 8.240 nan 0.000 0.444 63 A N 0.290 123.060 122.820 -0.084 0.000 2.238 63 A HA 0.517 4.835 4.320 -0.003 0.000 0.208 63 A C 1.699 179.257 177.584 -0.044 0.000 1.177 63 A CA 1.456 53.456 52.037 -0.063 0.000 0.804 63 A CB -0.894 18.067 19.000 -0.064 0.000 0.823 63 A HN 2.480 nan 8.150 nan 0.000 0.482 67 T N -1.190 113.459 114.554 0.159 0.000 2.900 67 T HA 0.708 5.056 4.350 -0.003 0.000 0.295 67 T C -0.782 173.951 174.700 0.055 0.000 1.044 67 T CA -0.765 61.403 62.100 0.113 0.000 0.995 67 T CB 1.870 70.787 68.868 0.081 0.000 1.072 67 T HN 0.237 nan 8.240 nan 0.000 0.473 68 V N 2.199 122.142 119.914 0.049 0.000 2.588 68 V HA 0.578 4.696 4.120 -0.003 0.000 0.304 68 V C -0.404 175.731 176.094 0.068 0.000 1.042 68 V CA -0.842 61.456 62.300 -0.004 0.000 0.877 68 V CB 2.027 33.843 31.823 -0.012 0.000 0.996 68 V HN 0.933 nan 8.190 nan 0.000 0.425 69 V N 5.662 125.614 119.914 0.063 0.000 2.394 69 V HA 0.436 4.554 4.120 -0.003 0.000 0.282 69 V C -0.367 175.728 176.094 0.002 0.000 1.031 69 V CA -0.533 61.804 62.300 0.062 0.000 0.881 69 V CB 1.529 33.406 31.823 0.090 0.000 0.982 69 V HN 0.641 nan 8.190 nan 0.000 0.451 70 L N 5.347 126.583 121.223 0.021 0.000 2.276 70 L HA 0.471 4.810 4.340 -0.003 0.000 0.286 70 L C 0.210 177.032 176.870 -0.081 0.000 1.024 70 L CA 0.214 55.064 54.840 0.017 0.000 0.826 70 L CB 0.772 42.860 42.059 0.049 0.000 1.211 70 L HN 0.603 nan 8.230 nan 0.000 0.422 71 N N 5.237 123.790 118.700 -0.244 0.000 2.968 71 N HA 0.105 4.843 4.740 -0.003 0.000 0.271 71 N C -0.899 174.351 175.510 -0.435 0.000 1.174 71 N CA -0.388 52.179 53.050 -0.804 0.000 1.096 71 N CB 0.164 38.135 38.487 -0.861 0.000 1.403 71 N HN 0.605 nan 8.380 nan 0.000 0.522 72 Y N -0.053 120.211 120.300 -0.060 0.000 2.459 72 Y HA 0.077 4.625 4.550 -0.003 0.000 0.349 72 Y C 0.838 176.884 175.900 0.244 0.000 1.266 72 Y CA -1.127 57.007 58.100 0.056 0.000 1.483 72 Y CB 0.228 38.695 38.460 0.012 0.000 1.362 72 Y HN 0.256 nan 8.280 nan 0.000 0.628 73 Q N 1.499 121.510 119.800 0.351 0.000 2.269 73 Q HA 0.202 4.540 4.340 -0.003 0.000 0.300 73 Q C -1.327 174.851 176.000 0.297 0.000 1.070 73 Q CA 0.591 56.568 55.803 0.289 0.000 0.957 73 Q CB -0.102 28.798 28.738 0.271 0.000 1.131 73 Q HN 0.742 nan 8.270 nan 0.000 0.377 74 L N 4.321 125.651 121.223 0.178 0.000 2.335 74 L HA 0.410 4.748 4.340 -0.003 0.000 0.268 74 L C 1.321 178.260 176.870 0.115 0.000 1.016 74 L CA -0.861 54.054 54.840 0.124 0.000 0.805 74 L CB 0.682 42.722 42.059 -0.032 0.000 1.311 74 L HN 0.780 nan 8.230 nan 0.000 0.456 75 I N -0.704 119.928 120.570 0.104 0.000 3.564 75 I HA 0.050 4.218 4.170 -0.003 0.000 0.294 75 I C 0.684 176.841 176.117 0.067 0.000 1.289 75 I CA -0.303 61.045 61.300 0.080 0.000 1.325 75 I CB -0.228 37.812 38.000 0.065 0.000 1.039 75 I HN 0.302 nan 8.210 nan 0.000 0.474 76 V N 1.110 121.059 119.914 0.058 0.000 2.720 76 V HA 0.388 4.506 4.120 -0.003 0.000 0.307 76 V C 1.223 177.341 176.094 0.040 0.000 1.071 76 V CA 0.196 62.522 62.300 0.042 0.000 1.199 76 V CB -0.221 31.620 31.823 0.030 0.000 0.900 76 V HN 0.769 nan 8.190 nan 0.000 0.494 77 G N 2.514 111.332 108.800 0.031 0.000 2.160 77 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.244 77 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.244 77 G C 0.197 175.114 174.900 0.028 0.000 1.022 77 G CA 0.664 45.777 45.100 0.022 0.000 0.741 77 G HN 2.175 nan 8.290 nan 0.000 0.508 78 D N -0.942 119.481 120.400 0.037 0.000 2.746 78 D HA -0.147 4.491 4.640 -0.003 0.000 0.241 78 D C 0.471 176.809 176.300 0.063 0.000 1.140 78 D CA 1.936 55.963 54.000 0.045 0.000 0.707 78 D CB -0.920 39.902 40.800 0.037 0.000 1.034 78 D HN 0.890 nan 8.370 nan 0.000 0.423 79 Q N -0.316 119.531 119.800 0.078 0.000 2.359 79 Q HA 0.692 5.030 4.340 -0.003 0.000 0.275 79 Q C -0.247 175.838 176.000 0.141 0.000 1.082 79 Q CA -0.923 54.952 55.803 0.120 0.000 0.849 79 Q CB 1.825 30.632 28.738 0.115 0.000 1.377 79 Q HN 0.118 nan 8.270 nan 0.000 0.452 80 S N -0.165 115.670 115.700 0.226 0.000 2.651 80 S HA 0.228 4.696 4.470 -0.003 0.000 0.291 80 S C 0.891 175.624 174.600 0.221 0.000 1.141 80 S CA -0.622 57.693 58.200 0.192 0.000 1.027 80 S CB 1.585 64.915 63.200 0.218 0.000 1.043 80 S HN 0.449 nan 8.310 nan 0.000 0.530 81 V N 0.737 120.644 119.914 -0.011 0.000 2.407 81 V HA 0.022 4.141 4.120 -0.003 0.000 0.245 81 V C -0.336 175.567 176.094 -0.320 0.000 1.041 81 V CA 1.369 63.547 62.300 -0.203 0.000 1.040 81 V CB -0.397 31.053 31.823 -0.622 0.000 0.671 81 V HN 0.686 nan 8.190 nan 0.000 0.455 82 Y N -0.010 120.244 120.300 -0.075 0.000 2.487 82 Y HA 0.453 5.001 4.550 -0.003 0.000 0.337 82 Y C -1.645 173.890 175.900 -0.608 0.000 1.076 82 Y CA -2.643 55.297 58.100 -0.268 0.000 1.115 82 Y CB 0.893 39.238 38.460 -0.191 0.000 1.235 82 Y HN -0.080 nan 8.280 nan 0.000 0.468 83 P HA -0.012 nan 4.420 nan 0.000 0.249 83 P C 0.440 177.597 177.300 -0.239 0.000 1.229 83 P CA 0.602 63.504 63.100 -0.330 0.000 0.788 83 P CB 0.043 31.596 31.700 -0.244 0.000 1.072 84 W N 1.654 122.957 121.300 0.005 0.000 2.338 84 W HA -0.104 4.554 4.660 -0.003 0.000 0.304 84 W C 2.602 179.088 176.519 -0.055 0.000 1.212 84 W CA 0.798 58.078 57.345 -0.109 0.000 1.264 84 W CB -1.574 27.671 29.460 -0.359 0.000 1.142 84 W HN -0.053 nan 8.180 nan 0.000 0.512 85 A N 0.685 123.556 122.820 0.085 0.000 1.940 85 A HA -0.160 4.159 4.320 -0.003 0.000 0.219 85 A C 1.976 179.571 177.584 0.018 0.000 1.176 85 A CA 1.547 53.593 52.037 0.015 0.000 0.631 85 A CB -0.977 17.937 19.000 -0.143 0.000 0.814 85 A HN 0.362 nan 8.150 nan 0.000 0.446 86 L N -1.157 120.144 121.223 0.131 0.000 2.093 86 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 86 L C 2.845 179.821 176.870 0.176 0.000 1.085 86 L CA 1.505 56.462 54.840 0.195 0.000 0.755 86 L CB -0.564 41.589 42.059 0.157 0.000 0.904 86 L HN 0.468 nan 8.230 nan 0.000 0.435 87 Q N -0.453 119.447 119.800 0.168 0.000 2.123 87 Q HA -0.209 4.129 4.340 -0.003 0.000 0.199 87 Q C 2.252 178.189 176.000 -0.105 0.000 0.966 87 Q CA 1.232 57.172 55.803 0.229 0.000 0.845 87 Q CB -0.059 28.925 28.738 0.410 0.000 0.907 87 Q HN 0.548 nan 8.270 nan 0.000 0.439 88 Q N 0.167 119.840 119.800 -0.213 0.000 2.079 88 Q HA -0.156 4.182 4.340 -0.003 0.000 0.200 88 Q C 2.054 177.680 176.000 -0.624 0.000 0.974 88 Q CA 0.904 56.280 55.803 -0.711 0.000 0.840 88 Q CB -0.126 28.016 28.738 -0.993 0.000 0.898 88 Q HN 0.226 nan 8.270 nan 0.000 0.430 89 L N 0.686 121.661 121.223 -0.413 0.000 2.046 89 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 89 L C 2.084 178.690 176.870 -0.440 0.000 1.077 89 L CA 2.307 56.878 54.840 -0.448 0.000 0.747 89 L CB -1.181 40.520 42.059 -0.597 0.000 0.896 89 L HN 0.194 nan 8.230 nan 0.000 0.432 90 G N -0.984 107.613 108.800 -0.339 0.000 2.446 90 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.217 90 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.217 90 G C 1.605 176.113 174.900 -0.653 0.000 1.168 90 G CA 0.974 45.913 45.100 -0.268 0.000 0.771 90 G HN 0.653 nan 8.290 nan 0.000 0.551 91 A N 0.021 122.259 122.820 -0.971 0.000 1.933 91 A HA 0.008 4.326 4.320 -0.003 0.000 0.218 91 A C 2.522 180.092 177.584 -0.024 0.000 1.175 91 A CA 2.405 54.105 52.037 -0.561 0.000 0.628 91 A CB -0.807 18.093 19.000 -0.167 0.000 0.814 91 A HN 0.306 nan 8.150 nan 0.000 0.444 92 T N 0.215 114.764 114.554 -0.009 0.000 2.777 92 T HA -0.049 4.300 4.350 -0.003 0.000 0.266 92 T C 1.782 176.616 174.700 0.224 0.000 1.040 92 T CA 1.418 63.629 62.100 0.184 0.000 1.141 92 T CB -0.370 68.556 68.868 0.097 0.000 0.868 92 T HN 0.430 nan 8.240 nan 0.000 0.444 93 I N 1.347 121.970 120.570 0.088 0.000 2.179 93 I HA -0.183 3.985 4.170 -0.003 0.000 0.242 93 I C 2.635 178.856 176.117 0.173 0.000 1.088 93 I CA 1.314 62.693 61.300 0.133 0.000 1.357 93 I CB -0.343 37.723 38.000 0.111 0.000 1.051 93 I HN 0.262 nan 8.210 nan 0.000 0.409 94 D N 0.250 120.747 120.400 0.162 0.000 2.104 94 D HA -0.282 4.356 4.640 -0.003 0.000 0.194 94 D C 2.044 178.475 176.300 0.219 0.000 0.994 94 D CA 1.544 55.660 54.000 0.193 0.000 0.830 94 D CB -0.173 40.766 40.800 0.231 0.000 0.959 94 D HN 0.431 nan 8.370 nan 0.000 0.452 95 W N 1.488 122.847 121.300 0.099 0.000 2.335 95 W HA -0.157 4.501 4.660 -0.003 0.000 0.311 95 W C 2.334 178.935 176.519 0.137 0.000 1.213 95 W CA 1.445 58.859 57.345 0.114 0.000 1.274 95 W CB -0.561 28.970 29.460 0.118 0.000 1.148 95 W HN -0.040 nan 8.180 nan 0.000 0.498 96 I N 0.570 121.264 120.570 0.207 0.000 2.208 96 I HA -0.380 3.788 4.170 -0.003 0.000 0.245 96 I C 2.712 178.803 176.117 -0.043 0.000 1.097 96 I CA 2.073 63.410 61.300 0.062 0.000 1.363 96 I CB -1.069 37.070 38.000 0.231 0.000 1.051 96 I HN 0.144 nan 8.210 nan 0.000 0.413 97 T N -2.129 112.436 114.554 0.018 0.000 2.833 97 T HA -0.199 4.149 4.350 -0.003 0.000 0.269 97 T C 1.892 176.546 174.700 -0.077 0.000 1.054 97 T CA 1.749 63.848 62.100 -0.002 0.000 1.135 97 T CB -1.036 67.863 68.868 0.051 0.000 0.869 97 T HN 0.510 nan 8.240 nan 0.000 0.466 98 T N -0.562 113.915 114.554 -0.129 0.000 2.951 98 T HA -0.012 4.337 4.350 -0.003 0.000 0.268 98 T C 1.848 176.379 174.700 -0.283 0.000 1.073 98 T CA 0.539 62.538 62.100 -0.169 0.000 1.134 98 T CB -0.273 68.514 68.868 -0.135 0.000 0.884 98 T HN 0.317 nan 8.240 nan 0.000 0.479 99 Q N 0.182 119.732 119.800 -0.416 0.000 2.319 99 Q HA 0.469 4.807 4.340 -0.003 0.000 0.202 99 Q C 2.285 178.035 176.000 -0.417 0.000 0.896 99 Q CA 0.606 56.112 55.803 -0.495 0.000 0.942 99 Q CB 0.052 28.343 28.738 -0.744 0.000 1.083 99 Q HN 0.718 nan 8.270 nan 0.000 0.510 100 A N 0.553 123.212 122.820 -0.268 0.000 1.930 100 A HA -0.101 4.218 4.320 -0.003 0.000 0.217 100 A C 2.341 179.786 177.584 -0.232 0.000 1.175 100 A CA 1.531 53.460 52.037 -0.180 0.000 0.627 100 A CB -0.211 18.752 19.000 -0.061 0.000 0.815 100 A HN 0.253 nan 8.150 nan 0.000 0.443 101 S N -0.241 115.312 115.700 -0.245 0.000 2.402 101 S HA 0.037 4.506 4.470 -0.003 0.000 0.229 101 S C 2.213 176.510 174.600 -0.504 0.000 1.021 101 S CA 0.966 59.005 58.200 -0.269 0.000 0.974 101 S CB -0.307 62.786 63.200 -0.178 0.000 0.800 101 S HN 0.763 nan 8.310 nan 0.000 0.484 102 A N 0.931 123.391 122.820 -0.599 0.000 1.930 102 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 102 A C 1.574 178.437 177.584 -1.202 0.000 1.175 102 A CA 1.132 52.660 52.037 -0.849 0.000 0.627 102 A CB -0.395 18.058 19.000 -0.912 0.000 0.815 102 A HN 0.557 nan 8.150 nan 0.000 0.443 103 H N -2.118 116.474 119.070 -0.796 0.000 2.893 103 H HA 0.140 4.694 4.556 -0.003 0.000 0.270 103 H C -0.603 174.573 175.328 -0.253 0.000 1.095 103 H CA 0.219 55.864 56.048 -0.672 0.000 1.186 103 H CB 0.233 29.297 29.762 -1.163 0.000 1.562 103 H HN 0.633 nan 8.280 nan 0.000 0.536 104 H N -0.437 118.641 119.070 0.013 0.000 2.882 104 H HA -0.103 4.451 4.556 -0.003 0.000 0.340 104 H C -0.538 174.967 175.328 0.295 0.000 1.195 104 H CA 0.333 56.448 56.048 0.112 0.000 1.152 104 H CB -2.252 27.573 29.762 0.104 0.000 1.590 104 H HN 0.030 nan 8.280 nan 0.000 0.421 105 V N 1.507 121.574 119.914 0.255 0.000 2.417 105 V HA 0.134 4.252 4.120 -0.003 0.000 0.291 105 V C 0.793 177.011 176.094 0.206 0.000 1.024 105 V CA -0.657 61.835 62.300 0.321 0.000 0.861 105 V CB 2.356 34.308 31.823 0.215 0.000 0.985 105 V HN 0.379 nan 8.190 nan 0.000 0.436 106 D N 3.143 123.674 120.400 0.218 0.000 2.393 106 D HA 0.156 4.794 4.640 -0.003 0.000 0.232 106 D C 0.673 177.057 176.300 0.141 0.000 1.192 106 D CA -0.185 53.900 54.000 0.141 0.000 0.882 106 D CB 1.093 41.964 40.800 0.117 0.000 1.038 106 D HN 0.604 nan 8.370 nan 0.000 0.499 107 C N 2.920 122.288 119.300 0.112 0.000 2.576 107 C HA 0.063 4.522 4.460 -0.003 0.000 0.267 107 C C 1.822 176.870 174.990 0.097 0.000 1.364 107 C CA -0.193 58.892 59.018 0.111 0.000 1.723 107 C CB -0.550 27.244 27.740 0.090 0.000 1.778 107 C HN 0.573 nan 8.230 nan 0.000 0.572 108 Q N 0.494 120.343 119.800 0.082 0.000 2.360 108 Q HA 0.149 4.487 4.340 -0.003 0.000 0.202 108 Q C 0.778 176.824 176.000 0.075 0.000 0.915 108 Q CA 0.541 56.384 55.803 0.066 0.000 0.943 108 Q CB -0.010 28.756 28.738 0.046 0.000 1.064 108 Q HN 0.655 nan 8.270 nan 0.000 0.511 109 R N 0.242 120.804 120.500 0.103 0.000 2.718 109 R HA 0.405 4.743 4.340 -0.003 0.000 0.307 109 R C -0.568 175.823 176.300 0.153 0.000 1.244 109 R CA -0.132 56.037 56.100 0.114 0.000 1.348 109 R CB 0.662 31.023 30.300 0.102 0.000 1.304 109 R HN 0.032 nan 8.270 nan 0.000 0.663 110 I N 1.898 122.568 120.570 0.167 0.000 2.331 110 I HA 0.335 4.503 4.170 -0.003 0.000 0.292 110 I C -0.010 176.239 176.117 0.221 0.000 0.998 110 I CA -0.515 60.903 61.300 0.196 0.000 1.267 110 I CB 1.210 39.332 38.000 0.204 0.000 1.386 110 I HN 0.088 nan 8.210 nan 0.000 0.476 111 I N 7.092 127.785 120.570 0.205 0.000 2.406 111 I HA 0.364 4.532 4.170 -0.003 0.000 0.290 111 I C -0.435 175.785 176.117 0.171 0.000 0.999 111 I CA -0.477 60.952 61.300 0.216 0.000 1.124 111 I CB 1.535 39.659 38.000 0.207 0.000 1.289 111 I HN 0.317 nan 8.210 nan 0.000 0.441 112 L N 5.798 127.104 121.223 0.138 0.000 2.312 112 L HA 0.769 5.108 4.340 -0.003 0.000 0.281 112 L C 0.136 177.024 176.870 0.030 0.000 1.070 112 L CA -0.546 54.310 54.840 0.027 0.000 0.805 112 L CB 1.427 43.414 42.059 -0.119 0.000 1.174 112 L HN 0.679 nan 8.230 nan 0.000 0.434 113 A N 2.163 124.989 122.820 0.011 0.000 2.335 113 A HA 0.768 5.087 4.320 -0.003 0.000 0.304 113 A C -0.161 177.293 177.584 -0.218 0.000 1.118 113 A CA -0.373 51.620 52.037 -0.073 0.000 0.757 113 A CB 1.427 20.478 19.000 0.086 0.000 1.188 113 A HN 0.765 nan 8.150 nan 0.000 0.460 114 G N 1.047 109.574 108.800 -0.455 0.000 2.470 114 G HA2 0.646 4.605 3.960 -0.003 0.000 0.320 114 G HA3 0.646 4.605 3.960 -0.003 0.000 0.320 114 G C -1.119 173.282 174.900 -0.831 0.000 1.245 114 G CA -0.418 44.417 45.100 -0.441 0.000 0.935 114 G HN 0.413 nan 8.290 nan 0.000 0.476 115 F N 1.905 121.672 119.950 -0.305 0.000 2.495 115 F HA 0.471 4.996 4.527 -0.003 0.000 0.327 115 F C 1.425 176.945 175.800 -0.467 0.000 1.103 115 F CA 0.164 57.821 58.000 -0.572 0.000 0.949 115 F CB 2.056 40.828 39.000 -0.380 0.000 1.142 115 F HN 0.823 nan 8.300 nan 0.000 0.457 116 S N 2.402 117.826 115.700 -0.460 0.000 4.135 116 S HA -0.450 4.018 4.470 -0.003 0.000 0.538 116 S C 1.849 176.295 174.600 -0.256 0.000 1.522 116 S CA 1.112 59.169 58.200 -0.238 0.000 3.869 116 S CB -1.573 61.583 63.200 -0.073 0.000 1.628 116 S HN 1.258 nan 8.310 nan 0.000 0.492 117 A N 1.835 124.444 122.820 -0.352 0.000 1.948 117 A HA 0.144 4.463 4.320 -0.003 0.000 0.220 117 A C 2.618 179.999 177.584 -0.340 0.000 1.177 117 A CA 2.674 54.355 52.037 -0.593 0.000 0.636 117 A CB -1.918 16.347 19.000 -1.224 0.000 0.815 117 A HN 1.821 nan 8.150 nan 0.000 0.449 118 G N -1.028 107.666 108.800 -0.176 0.000 2.471 118 G HA2 0.108 4.067 3.960 -0.003 0.000 0.219 118 G HA3 0.108 4.067 3.960 -0.003 0.000 0.219 118 G C 1.392 176.165 174.900 -0.213 0.000 1.125 118 G CA 1.115 46.111 45.100 -0.173 0.000 0.775 118 G HN 0.710 nan 8.290 nan 0.000 0.548 119 G N -0.511 108.147 108.800 -0.237 0.000 2.422 119 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.218 119 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.218 119 G C 1.537 176.317 174.900 -0.200 0.000 1.140 119 G CA 1.023 45.945 45.100 -0.296 0.000 0.775 119 G HN 0.522 nan 8.290 nan 0.000 0.545 120 H N 0.257 119.245 119.070 -0.137 0.000 2.357 120 H HA -0.040 4.514 4.556 -0.003 0.000 0.301 120 H C 2.629 177.976 175.328 0.032 0.000 1.082 120 H CA 1.538 57.590 56.048 0.007 0.000 1.342 120 H CB 0.125 30.045 29.762 0.264 0.000 1.389 120 H HN 0.187 nan 8.280 nan 0.000 0.511 121 V N 0.455 120.381 119.914 0.019 0.000 2.295 121 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 121 V C 2.889 178.914 176.094 -0.115 0.000 1.049 121 V CA 1.464 63.742 62.300 -0.036 0.000 1.024 121 V CB -0.599 31.014 31.823 -0.350 0.000 0.648 121 V HN 0.226 nan 8.190 nan 0.000 0.447 122 V N 0.191 119.992 119.914 -0.188 0.000 2.358 122 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 122 V C 2.694 178.685 176.094 -0.171 0.000 1.047 122 V CA 1.945 64.136 62.300 -0.182 0.000 1.035 122 V CB -1.055 30.637 31.823 -0.217 0.000 0.658 122 V HN 0.551 nan 8.190 nan 0.000 0.452 123 A N -0.346 122.299 122.820 -0.292 0.000 1.933 123 A HA -0.212 4.107 4.320 -0.003 0.000 0.218 123 A C 2.390 179.845 177.584 -0.216 0.000 1.175 123 A CA 2.474 54.270 52.037 -0.403 0.000 0.628 123 A CB -0.885 17.681 19.000 -0.722 0.000 0.814 123 A HN 0.505 nan 8.150 nan 0.000 0.444 124 T N -1.839 112.545 114.554 -0.284 0.000 2.777 124 T HA -0.124 4.224 4.350 -0.003 0.000 0.266 124 T C 1.783 176.385 174.700 -0.164 0.000 1.040 124 T CA 1.493 63.420 62.100 -0.288 0.000 1.141 124 T CB -0.414 68.162 68.868 -0.486 0.000 0.868 124 T HN 0.537 nan 8.240 nan 0.000 0.444 125 Y N 2.465 122.646 120.300 -0.199 0.000 2.165 125 Y HA -0.193 4.355 4.550 -0.003 0.000 0.286 125 Y C 2.426 178.296 175.900 -0.049 0.000 1.155 125 Y CA 1.391 59.410 58.100 -0.135 0.000 1.164 125 Y CB -0.346 38.017 38.460 -0.160 0.000 0.978 125 Y HN 0.115 nan 8.280 nan 0.000 0.513 126 N N -0.008 118.727 118.700 0.059 0.000 2.289 126 N HA -0.106 4.632 4.740 -0.003 0.000 0.184 126 N C 1.853 177.414 175.510 0.085 0.000 1.016 126 N CA 1.502 54.662 53.050 0.183 0.000 0.872 126 N CB -0.625 38.010 38.487 0.247 0.000 0.973 126 N HN 0.488 nan 8.380 nan 0.000 0.433 127 G N -0.888 107.909 108.800 -0.005 0.000 2.441 127 G HA2 -0.047 3.912 3.960 -0.003 0.000 0.212 127 G HA3 -0.047 3.912 3.960 -0.003 0.000 0.212 127 G C 1.559 176.395 174.900 -0.107 0.000 1.164 127 G CA 0.465 45.537 45.100 -0.046 0.000 0.811 127 G HN 0.200 nan 8.290 nan 0.000 0.535 128 V N 1.550 121.357 119.914 -0.178 0.000 2.323 128 V HA -0.000 4.118 4.120 -0.003 0.000 0.244 128 V C 3.198 179.168 176.094 -0.207 0.000 1.041 128 V CA 1.925 64.112 62.300 -0.187 0.000 1.025 128 V CB -0.511 31.145 31.823 -0.277 0.000 0.656 128 V HN 0.407 nan 8.190 nan 0.000 0.451 129 A N 0.345 122.927 122.820 -0.397 0.000 2.168 129 A HA -0.091 4.227 4.320 -0.003 0.000 0.215 129 A C 2.137 179.633 177.584 -0.147 0.000 1.152 129 A CA 1.628 53.422 52.037 -0.406 0.000 0.716 129 A CB -0.591 17.791 19.000 -1.030 0.000 0.794 129 A HN 0.627 nan 8.150 nan 0.000 0.465 130 T N -2.963 111.531 114.554 -0.099 0.000 3.069 130 T HA 0.251 4.599 4.350 -0.003 0.000 0.252 130 T C 0.398 175.068 174.700 -0.050 0.000 1.053 130 T CA -0.123 61.945 62.100 -0.054 0.000 0.964 130 T CB -0.012 68.834 68.868 -0.036 0.000 1.005 130 T HN 0.441 nan 8.240 nan 0.000 0.532 131 Q N 1.430 121.197 119.800 -0.055 0.000 2.357 131 Q HA 0.300 4.638 4.340 -0.003 0.000 0.266 131 Q C -2.257 173.723 176.000 -0.033 0.000 1.021 131 Q CA -2.426 53.349 55.803 -0.045 0.000 0.784 131 Q CB 2.381 31.088 28.738 -0.052 0.000 1.243 131 Q HN 0.055 nan 8.270 nan 0.000 0.465 132 P HA -0.235 nan 4.420 nan 0.000 0.219 132 P C 1.172 178.456 177.300 -0.027 0.000 1.146 132 P CA 0.996 64.085 63.100 -0.017 0.000 0.808 132 P CB 0.336 32.029 31.700 -0.013 0.000 0.779 133 E N -0.462 119.716 120.200 -0.037 0.000 2.107 133 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 133 E C 1.872 178.429 176.600 -0.071 0.000 0.982 133 E CA 0.737 57.105 56.400 -0.055 0.000 0.809 133 E CB -1.149 28.517 29.700 -0.056 0.000 0.756 133 E HN 0.243 nan 8.360 nan 0.000 0.459 134 L N -0.563 120.637 121.223 -0.038 0.000 2.375 134 L HA 0.224 4.562 4.340 -0.003 0.000 0.215 134 L C 2.996 179.898 176.870 0.053 0.000 1.108 134 L CA 0.670 55.516 54.840 0.011 0.000 0.830 134 L CB -0.380 41.720 42.059 0.068 0.000 0.959 134 L HN 0.153 nan 8.230 nan 0.000 0.457 135 R N -0.252 120.256 120.500 0.013 0.000 2.091 135 R HA -0.132 4.207 4.340 -0.003 0.000 0.238 135 R C 2.250 178.550 176.300 -0.000 0.000 1.136 135 R CA 1.923 58.042 56.100 0.032 0.000 0.959 135 R CB -0.625 29.692 30.300 0.028 0.000 0.856 135 R HN 0.280 nan 8.270 nan 0.000 0.437 136 T N 0.514 115.034 114.554 -0.056 0.000 2.737 136 T HA -0.158 4.190 4.350 -0.003 0.000 0.265 136 T C 1.777 176.316 174.700 -0.269 0.000 1.038 136 T CA 1.374 63.410 62.100 -0.106 0.000 1.144 136 T CB -0.179 68.637 68.868 -0.088 0.000 0.866 136 T HN 0.298 nan 8.240 nan 0.000 0.434 137 R N -0.171 120.135 120.500 -0.324 0.000 2.096 137 R HA -0.096 4.243 4.340 -0.003 0.000 0.235 137 R C 1.065 176.856 176.300 -0.848 0.000 1.127 137 R CA 1.478 57.230 56.100 -0.581 0.000 0.968 137 R CB -0.162 29.747 30.300 -0.652 0.000 0.861 137 R HN 0.417 nan 8.270 nan 0.000 0.440 138 Y N -0.342 119.770 120.300 -0.313 0.000 2.555 138 Y HA 0.224 4.773 4.550 -0.003 0.000 0.259 138 Y C -0.379 175.481 175.900 -0.067 0.000 1.179 138 Y CA -0.353 57.614 58.100 -0.221 0.000 1.230 138 Y CB 0.337 38.735 38.460 -0.104 0.000 1.146 138 Y HN 0.139 nan 8.280 nan 0.000 0.526 139 H N -0.688 118.452 119.070 0.115 0.000 2.826 139 H HA -0.168 4.387 4.556 -0.003 0.000 0.306 139 H C 0.676 176.102 175.328 0.164 0.000 1.235 139 H CA 0.867 56.978 56.048 0.104 0.000 1.150 139 H CB -1.591 28.238 29.762 0.112 0.000 1.409 139 H HN 0.436 nan 8.280 nan 0.000 0.420 140 L N 0.135 121.508 121.223 0.250 0.000 2.616 140 L HA 0.008 4.346 4.340 -0.003 0.000 0.229 140 L C 1.759 178.727 176.870 0.164 0.000 1.110 140 L CA 0.594 55.631 54.840 0.329 0.000 0.884 140 L CB 0.095 42.363 42.059 0.348 0.000 1.115 140 L HN 0.147 nan 8.230 nan 0.000 0.481 141 D N -1.244 119.216 120.400 0.099 0.000 2.352 141 D HA -0.208 4.430 4.640 -0.003 0.000 0.232 141 D C 1.562 177.902 176.300 0.067 0.000 1.055 141 D CA 0.524 54.571 54.000 0.079 0.000 0.891 141 D CB -0.419 40.413 40.800 0.054 0.000 0.897 141 D HN 0.485 nan 8.370 nan 0.000 0.529 142 H N -0.997 117.960 119.070 -0.188 0.000 2.525 142 H HA -0.007 4.548 4.556 -0.003 0.000 0.275 142 H C -0.328 174.860 175.328 -0.233 0.000 0.984 142 H CA 0.038 55.905 56.048 -0.301 0.000 1.264 142 H CB 0.314 29.761 29.762 -0.524 0.000 1.432 142 H HN -0.028 nan 8.280 nan 0.000 0.549 143 Y N 1.672 122.014 120.300 0.070 0.000 2.387 143 Y HA 0.269 4.818 4.550 -0.003 0.000 0.336 143 Y C 0.132 176.082 175.900 0.082 0.000 1.067 143 Y CA -1.116 56.993 58.100 0.015 0.000 1.114 143 Y CB 1.179 39.670 38.460 0.052 0.000 1.208 143 Y HN 0.121 nan 8.280 nan 0.000 0.458 144 Q N 1.247 121.193 119.800 0.244 0.000 2.260 144 Q HA 0.581 4.919 4.340 -0.003 0.000 0.238 144 Q C 0.286 176.398 176.000 0.187 0.000 0.948 144 Q CA 0.043 55.953 55.803 0.179 0.000 0.895 144 Q CB 1.630 30.447 28.738 0.131 0.000 1.218 144 Q HN 0.969 nan 8.270 nan 0.000 0.470 145 G N 1.056 109.949 108.800 0.156 0.000 2.675 145 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.686 145 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.686 145 G C -1.251 173.759 174.900 0.184 0.000 1.215 145 G CA -0.571 44.621 45.100 0.153 0.000 0.777 145 G HN 0.547 nan 8.290 nan 0.000 0.638 146 Q N -0.013 119.887 119.800 0.167 0.000 2.340 146 Q HA 0.545 4.884 4.340 -0.003 0.000 0.276 146 Q C 0.182 176.287 176.000 0.175 0.000 1.048 146 Q CA -0.871 55.041 55.803 0.182 0.000 0.832 146 Q CB 1.003 29.788 28.738 0.079 0.000 1.373 146 Q HN 1.192 nan 8.270 nan 0.000 0.409 147 H N 1.599 120.779 119.070 0.183 0.000 2.690 147 H HA 0.487 5.041 4.556 -0.003 0.000 0.365 147 H C -0.372 175.042 175.328 0.143 0.000 1.142 147 H CA 0.467 56.613 56.048 0.164 0.000 1.417 147 H CB 1.254 31.126 29.762 0.184 0.000 1.446 147 H HN 0.719 nan 8.280 nan 0.000 0.599 148 A N 2.201 125.082 122.820 0.101 0.000 2.115 148 A HA 0.545 4.863 4.320 -0.003 0.000 0.211 148 A C 0.882 178.541 177.584 0.126 0.000 1.169 148 A CA 0.657 52.726 52.037 0.054 0.000 0.787 148 A CB 0.058 19.104 19.000 0.076 0.000 0.858 148 A HN 1.136 nan 8.150 nan 0.000 0.474 149 A N -0.823 122.171 122.820 0.291 0.000 2.567 149 A HA 0.585 4.903 4.320 -0.003 0.000 0.291 149 A C -1.061 176.791 177.584 0.447 0.000 1.048 149 A CA -0.062 52.212 52.037 0.395 0.000 0.661 149 A CB 0.120 19.347 19.000 0.378 0.000 1.288 149 A HN 1.060 nan 8.150 nan 0.000 0.424 150 I N -0.838 119.988 120.570 0.427 0.000 2.828 150 I HA 0.912 5.080 4.170 -0.003 0.000 0.302 150 I C -0.781 175.485 176.117 0.248 0.000 1.101 150 I CA -1.174 60.285 61.300 0.265 0.000 1.031 150 I CB 2.153 40.241 38.000 0.146 0.000 1.231 150 I HN 0.924 nan 8.210 nan 0.000 0.427 151 I N 3.157 123.826 120.570 0.165 0.000 2.533 151 I HA 0.601 4.770 4.170 -0.003 0.000 0.290 151 I C -1.910 174.209 176.117 0.003 0.000 1.056 151 I CA -0.813 60.611 61.300 0.207 0.000 1.057 151 I CB 2.181 40.401 38.000 0.366 0.000 1.240 151 I HN 0.600 nan 8.210 nan 0.000 0.423 152 L N 6.445 127.619 121.223 -0.081 0.000 2.319 152 L HA 0.657 4.996 4.340 -0.003 0.000 0.281 152 L C 0.357 176.701 176.870 -0.877 0.000 1.005 152 L CA -0.644 53.920 54.840 -0.459 0.000 0.828 152 L CB 1.831 43.649 42.059 -0.401 0.000 1.227 152 L HN 0.870 nan 8.230 nan 0.000 0.415 153 G N 2.181 110.056 108.800 -1.541 0.000 2.319 153 G HA2 0.406 4.365 3.960 -0.003 0.000 0.308 153 G HA3 0.406 4.365 3.960 -0.003 0.000 0.308 153 G C -0.173 173.729 174.900 -1.664 0.000 1.117 153 G CA -0.351 43.388 45.100 -2.268 0.000 0.903 153 G HN 0.786 nan 8.290 nan 0.000 0.436 154 Y N -0.753 119.090 120.300 -0.761 0.000 3.001 154 Y HA -0.196 4.353 4.550 -0.002 0.000 0.207 154 Y C -2.204 173.506 175.900 -0.317 0.000 1.231 154 Y CA -0.813 57.041 58.100 -0.410 0.000 1.024 154 Y CB -2.267 35.999 38.460 -0.324 0.000 1.267 154 Y HN 0.482 nan 8.280 nan 0.000 0.501 155 P HA 0.258 nan 4.420 nan 0.000 0.278 155 P C 0.193 177.401 177.300 -0.153 0.000 1.238 155 P CA -0.321 62.593 63.100 -0.310 0.000 0.794 155 P CB 2.123 33.611 31.700 -0.354 0.000 0.955 156 V N 4.974 124.831 119.914 -0.095 0.000 2.479 156 V HA -0.017 4.101 4.120 -0.003 0.000 0.281 156 V C 1.553 177.735 176.094 0.146 0.000 1.031 156 V CA 0.647 62.975 62.300 0.046 0.000 1.038 156 V CB 0.087 31.973 31.823 0.104 0.000 0.981 156 V HN 0.499 nan 8.190 nan 0.000 0.478 157 I N 1.995 122.658 120.570 0.155 0.000 4.197 157 I HA 0.284 4.453 4.170 -0.003 0.000 0.307 157 I C 0.458 176.744 176.117 0.282 0.000 1.236 157 I CA 0.710 62.112 61.300 0.170 0.000 1.321 157 I CB 0.332 38.358 38.000 0.043 0.000 1.309 157 I HN 0.572 nan 8.210 nan 0.000 0.450 158 D N 1.596 122.115 120.400 0.198 0.000 2.473 158 D HA 0.279 4.917 4.640 -0.003 0.000 0.253 158 D C 0.581 176.931 176.300 0.083 0.000 1.233 158 D CA -0.227 53.872 54.000 0.164 0.000 0.908 158 D CB 1.504 42.371 40.800 0.113 0.000 1.170 158 D HN -0.020 nan 8.370 nan 0.000 0.558 159 L N 2.874 124.110 121.223 0.021 0.000 2.749 159 L HA 0.003 4.342 4.340 -0.003 0.000 0.245 159 L C 1.631 178.339 176.870 -0.269 0.000 1.156 159 L CA 0.874 55.599 54.840 -0.191 0.000 0.890 159 L CB -0.423 41.400 42.059 -0.392 0.000 1.036 159 L HN 0.452 nan 8.230 nan 0.000 0.441 160 T N -5.377 109.105 114.554 -0.120 0.000 3.043 160 T HA 0.293 4.642 4.350 -0.003 0.000 0.272 160 T C 0.878 175.553 174.700 -0.041 0.000 0.990 160 T CA 0.273 62.304 62.100 -0.115 0.000 0.897 160 T CB 0.567 69.405 68.868 -0.051 0.000 1.111 160 T HN 0.142 nan 8.240 nan 0.000 0.529 161 A N 0.416 123.234 122.820 -0.004 0.000 3.181 161 A HA 0.786 5.104 4.320 -0.003 0.000 0.293 161 A C 1.556 179.163 177.584 0.038 0.000 1.346 161 A CA 0.045 52.094 52.037 0.021 0.000 1.018 161 A CB -1.194 17.827 19.000 0.036 0.000 1.093 161 A HN 1.127 nan 8.150 nan 0.000 0.629 162 G N -0.710 108.105 108.800 0.025 0.000 2.697 162 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.200 162 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.200 162 G C -0.060 174.899 174.900 0.099 0.000 1.106 162 G CA 0.063 45.196 45.100 0.055 0.000 0.748 162 G HN 1.105 nan 8.290 nan 0.000 0.503 163 F N 4.134 124.056 119.950 -0.046 0.000 2.529 163 F HA 0.778 5.303 4.527 -0.003 0.000 0.320 163 F C -2.440 173.319 175.800 -0.070 0.000 1.118 163 F CA -2.441 55.534 58.000 -0.043 0.000 0.915 163 F CB 2.286 41.273 39.000 -0.021 0.000 1.161 163 F HN 0.067 nan 8.300 nan 0.000 0.445 164 P HA 0.217 nan 4.420 nan 0.000 0.286 164 P C 0.213 177.318 177.300 -0.325 0.000 1.293 164 P CA -0.013 62.539 63.100 -0.912 0.000 0.770 164 P CB 0.493 31.734 31.700 -0.765 0.000 1.206 165 T N -5.611 108.836 114.554 -0.177 0.000 3.081 165 T HA 0.141 4.489 4.350 -0.003 0.000 0.250 165 T C 0.599 175.237 174.700 -0.103 0.000 1.100 165 T CA 0.384 62.434 62.100 -0.083 0.000 1.038 165 T CB -0.442 68.416 68.868 -0.017 0.000 0.962 165 T HN 0.407 nan 8.240 nan 0.000 0.516 166 T N 0.640 115.106 114.554 -0.147 0.000 2.903 166 T HA 0.482 4.830 4.350 -0.003 0.000 0.299 166 T C 1.208 175.804 174.700 -0.174 0.000 1.093 166 T CA -0.010 62.013 62.100 -0.128 0.000 1.002 166 T CB 1.956 70.772 68.868 -0.087 0.000 1.127 166 T HN 0.133 nan 8.240 nan 0.000 0.488 167 S N 2.397 118.012 115.700 -0.142 0.000 2.383 167 S HA -0.007 4.461 4.470 -0.003 0.000 0.227 167 S C 2.358 176.882 174.600 -0.127 0.000 1.026 167 S CA 1.121 59.227 58.200 -0.158 0.000 0.981 167 S CB -0.739 62.407 63.200 -0.091 0.000 0.818 167 S HN 0.841 nan 8.310 nan 0.000 0.472 168 A N 2.133 124.903 122.820 -0.084 0.000 1.940 168 A HA 0.249 4.567 4.320 -0.003 0.000 0.219 168 A C 2.547 180.082 177.584 -0.081 0.000 1.176 168 A CA 1.860 53.863 52.037 -0.055 0.000 0.631 168 A CB -1.493 17.486 19.000 -0.036 0.000 0.814 168 A HN 0.920 nan 8.150 nan 0.000 0.446 169 A N -0.407 122.340 122.820 -0.123 0.000 1.898 169 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 169 A C 2.261 179.711 177.584 -0.224 0.000 1.181 169 A CA 1.671 53.613 52.037 -0.158 0.000 0.620 169 A CB -0.469 18.413 19.000 -0.198 0.000 0.819 169 A HN 0.564 nan 8.150 nan 0.000 0.442 170 R N -0.314 120.007 120.500 -0.298 0.000 2.075 170 R HA -0.099 4.239 4.340 -0.003 0.000 0.232 170 R C 1.678 177.827 176.300 -0.251 0.000 1.126 170 R CA 1.514 57.352 56.100 -0.437 0.000 0.963 170 R CB -0.296 29.585 30.300 -0.698 0.000 0.858 170 R HN 0.518 nan 8.270 nan 0.000 0.435 171 N N 0.517 119.150 118.700 -0.112 0.000 2.331 171 N HA -0.170 4.568 4.740 -0.003 0.000 0.180 171 N C 1.676 177.217 175.510 0.051 0.000 1.019 171 N CA 0.914 54.005 53.050 0.067 0.000 0.881 171 N CB -0.006 38.534 38.487 0.088 0.000 0.972 171 N HN 0.281 nan 8.380 nan 0.000 0.435 172 Q N 1.348 121.140 119.800 -0.013 0.000 2.050 172 Q HA 0.010 4.349 4.340 -0.003 0.000 0.202 172 Q C 1.986 177.973 176.000 -0.022 0.000 0.980 172 Q CA 1.172 56.973 55.803 -0.003 0.000 0.840 172 Q CB -0.218 28.508 28.738 -0.021 0.000 0.898 172 Q HN 0.361 nan 8.270 nan 0.000 0.424 173 I N -1.087 119.418 120.570 -0.109 0.000 2.142 173 I HA -0.156 4.012 4.170 -0.003 0.000 0.240 173 I C 0.844 176.953 176.117 -0.013 0.000 1.078 173 I CA 1.387 62.557 61.300 -0.217 0.000 1.343 173 I CB 0.010 37.737 38.000 -0.454 0.000 1.046 173 I HN 0.179 nan 8.210 nan 0.000 0.405 174 T N -1.426 113.206 114.554 0.130 0.000 3.087 174 T HA 0.154 4.502 4.350 -0.003 0.000 0.351 174 T C 0.412 175.327 174.700 0.358 0.000 1.520 174 T CA -0.141 62.104 62.100 0.241 0.000 1.111 174 T CB 1.133 70.184 68.868 0.305 0.000 1.353 174 T HN 0.235 nan 8.240 nan 0.000 0.481 175 T N -0.179 114.503 114.554 0.213 0.000 3.107 175 T HA 0.211 4.560 4.350 -0.003 0.000 0.249 175 T C 0.444 175.134 174.700 -0.015 0.000 1.096 175 T CA 0.025 62.234 62.100 0.183 0.000 1.012 175 T CB -0.033 68.902 68.868 0.112 0.000 0.977 175 T HN 0.477 nan 8.240 nan 0.000 0.527 176 D N 1.683 122.043 120.400 -0.066 0.000 2.402 176 D HA 0.484 5.122 4.640 -0.003 0.000 0.235 176 D C 1.251 177.200 176.300 -0.586 0.000 1.226 176 D CA -0.258 53.605 54.000 -0.229 0.000 0.918 176 D CB 0.827 41.570 40.800 -0.094 0.000 1.043 176 D HN 0.257 nan 8.370 nan 0.000 0.506 177 A N 4.572 126.827 122.820 -0.942 0.000 2.121 177 A HA -0.142 4.177 4.320 -0.003 0.000 0.218 177 A C 2.024 179.104 177.584 -0.841 0.000 1.154 177 A CA 0.739 51.733 52.037 -1.738 0.000 0.679 177 A CB -0.130 17.941 19.000 -1.549 0.000 0.795 177 A HN 0.569 nan 8.150 nan 0.000 0.458 178 R N -0.591 119.633 120.500 -0.461 0.000 2.241 178 R HA 0.036 4.374 4.340 -0.003 0.000 0.224 178 R C 0.952 177.130 176.300 -0.203 0.000 1.101 178 R CA 0.923 56.880 56.100 -0.239 0.000 0.995 178 R CB -0.283 29.942 30.300 -0.126 0.000 0.870 178 R HN 0.480 nan 8.270 nan 0.000 0.463 179 L N -0.985 120.077 121.223 -0.267 0.000 2.667 179 L HA 0.089 4.427 4.340 -0.003 0.000 0.232 179 L C 1.080 177.982 176.870 0.053 0.000 1.138 179 L CA -0.371 54.319 54.840 -0.249 0.000 0.921 179 L CB 0.031 41.808 42.059 -0.470 0.000 1.180 179 L HN 0.235 nan 8.230 nan 0.000 0.487 180 W N 1.184 122.465 121.300 -0.032 0.000 2.453 180 W HA 0.130 4.789 4.660 -0.003 0.000 0.289 180 W C 1.175 177.783 176.519 0.148 0.000 1.215 180 W CA -0.260 57.110 57.345 0.041 0.000 1.297 180 W CB -0.126 29.330 29.460 -0.006 0.000 1.113 180 W HN -0.013 nan 8.180 nan 0.000 0.551 181 A N -0.181 122.818 122.820 0.298 0.000 2.431 181 A HA 0.668 4.986 4.320 -0.003 0.000 0.318 181 A C 0.952 178.602 177.584 0.111 0.000 1.330 181 A CA 0.153 52.313 52.037 0.204 0.000 0.804 181 A CB 0.646 19.741 19.000 0.159 0.000 1.135 181 A HN 0.041 nan 8.150 nan 0.000 0.483 182 A N 1.939 124.814 122.820 0.091 0.000 2.015 182 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 182 A C 2.020 179.694 177.584 0.149 0.000 1.163 182 A CA 1.551 53.597 52.037 0.015 0.000 0.646 182 A CB -0.224 18.704 19.000 -0.120 0.000 0.806 182 A HN 0.883 nan 8.150 nan 0.000 0.448 183 Q N 0.288 120.193 119.800 0.175 0.000 2.224 183 Q HA -0.131 4.207 4.340 -0.003 0.000 0.203 183 Q C 1.553 177.568 176.000 0.025 0.000 0.970 183 Q CA 1.398 57.269 55.803 0.113 0.000 0.865 183 Q CB -0.459 28.328 28.738 0.081 0.000 0.922 183 Q HN 0.694 nan 8.270 nan 0.000 0.445 184 R N 0.247 120.767 120.500 0.033 0.000 2.307 184 R HA 0.193 4.531 4.340 -0.003 0.000 0.199 184 R C 1.740 178.026 176.300 -0.024 0.000 1.000 184 R CA 0.390 56.496 56.100 0.009 0.000 1.023 184 R CB 0.101 30.410 30.300 0.014 0.000 0.908 184 R HN 0.270 nan 8.270 nan 0.000 0.473 185 L N 0.378 121.580 121.223 -0.033 0.000 2.640 185 L HA 0.179 4.517 4.340 -0.003 0.000 0.230 185 L C 0.202 177.011 176.870 -0.102 0.000 1.123 185 L CA -0.244 54.556 54.840 -0.067 0.000 0.900 185 L CB 0.606 42.621 42.059 -0.073 0.000 1.146 185 L HN -0.135 nan 8.230 nan 0.000 0.484 186 V N 1.160 120.999 119.914 -0.125 0.000 2.655 186 V HA 0.161 4.280 4.120 -0.003 0.000 0.300 186 V C 0.693 176.494 176.094 -0.489 0.000 1.044 186 V CA 0.351 62.518 62.300 -0.222 0.000 1.095 186 V CB 0.904 32.583 31.823 -0.240 0.000 0.952 186 V HN 0.484 nan 8.190 nan 0.000 0.485 187 T N 2.648 116.918 114.554 -0.474 0.000 2.778 187 T HA 0.483 4.831 4.350 -0.003 0.000 0.293 187 T C -2.511 172.005 174.700 -0.307 0.000 1.144 187 T CA -1.811 59.916 62.100 -0.621 0.000 1.010 187 T CB 2.065 70.753 68.868 -0.300 0.000 1.325 187 T HN 0.300 nan 8.240 nan 0.000 0.515 188 P HA 0.183 nan 4.420 nan 0.000 0.234 188 P C 1.131 178.422 177.300 -0.015 0.000 1.167 188 P CA 0.689 63.790 63.100 0.002 0.000 0.763 188 P CB -0.258 31.471 31.700 0.047 0.000 0.835 189 A N -1.227 121.565 122.820 -0.048 0.000 2.123 189 A HA 0.072 4.391 4.320 -0.003 0.000 0.214 189 A C 1.239 178.809 177.584 -0.023 0.000 1.152 189 A CA 0.322 52.339 52.037 -0.034 0.000 0.728 189 A CB -0.817 18.157 19.000 -0.044 0.000 0.814 189 A HN 0.096 nan 8.150 nan 0.000 0.464 190 S N 1.652 117.338 115.700 -0.024 0.000 2.558 190 S HA 0.167 4.635 4.470 -0.003 0.000 0.291 190 S C 0.258 174.902 174.600 0.074 0.000 1.306 190 S CA -0.056 58.165 58.200 0.033 0.000 1.056 190 S CB 0.375 63.585 63.200 0.016 0.000 0.836 190 S HN 0.367 nan 8.310 nan 0.000 0.504 191 K N 2.490 122.970 120.400 0.133 0.000 2.154 191 K HA 0.338 4.656 4.320 -0.003 0.000 0.264 191 K C -2.561 174.187 176.600 0.246 0.000 1.008 191 K CA -2.489 53.885 56.287 0.145 0.000 0.937 191 K CB -0.365 32.204 32.500 0.114 0.000 1.002 191 K HN 0.275 nan 8.250 nan 0.000 0.469 192 P HA -0.048 nan 4.420 nan 0.000 0.264 192 P C -1.174 176.495 177.300 0.614 0.000 1.179 192 P CA 0.426 63.789 63.100 0.440 0.000 0.763 192 P CB 0.465 32.387 31.700 0.370 0.000 0.806 193 A N 3.440 126.584 122.820 0.541 0.000 2.359 193 A HA 0.587 4.905 4.320 -0.003 0.000 0.303 193 A C -1.476 176.019 177.584 -0.149 0.000 1.066 193 A CA -0.506 51.695 52.037 0.274 0.000 0.730 193 A CB 0.528 19.713 19.000 0.308 0.000 1.211 193 A HN 0.463 nan 8.150 nan 0.000 0.439 194 F N 3.783 123.339 119.950 -0.655 0.000 2.404 194 F HA 0.636 5.161 4.527 -0.003 0.000 0.354 194 F C -0.723 174.983 175.800 -0.155 0.000 1.122 194 F CA -0.382 57.149 58.000 -0.782 0.000 1.080 194 F CB 1.327 39.669 39.000 -1.097 0.000 1.131 194 F HN 0.362 nan 8.300 nan 0.000 0.471 195 V N 6.417 126.045 119.914 -0.477 0.000 2.680 195 V HA 0.531 4.649 4.120 -0.003 0.000 0.309 195 V C -1.075 174.959 176.094 -0.099 0.000 1.052 195 V CA -0.797 61.410 62.300 -0.154 0.000 0.908 195 V CB 1.342 33.124 31.823 -0.067 0.000 1.001 195 V HN 0.882 nan 8.190 nan 0.000 0.431 196 W N 3.356 124.532 121.300 -0.206 0.000 3.074 196 W HA 0.807 5.465 4.660 -0.003 0.000 0.332 196 W C -1.402 175.096 176.519 -0.034 0.000 1.253 196 W CA -0.747 56.506 57.345 -0.154 0.000 1.180 196 W CB 1.607 31.013 29.460 -0.089 0.000 1.445 196 W HN 0.692 nan 8.180 nan 0.000 0.573 197 Q N 2.109 121.937 119.800 0.047 0.000 2.386 197 Q HA 0.484 4.822 4.340 -0.003 0.000 0.274 197 Q C -1.074 175.109 176.000 0.305 0.000 1.011 197 Q CA -0.522 55.288 55.803 0.011 0.000 0.867 197 Q CB 2.422 31.160 28.738 -0.000 0.000 1.409 197 Q HN 0.733 nan 8.270 nan 0.000 0.395 198 T N -0.688 113.996 114.554 0.216 0.000 2.948 198 T HA 0.716 5.064 4.350 -0.003 0.000 0.285 198 T C 0.972 175.722 174.700 0.083 0.000 1.019 198 T CA -0.005 62.208 62.100 0.189 0.000 1.013 198 T CB 1.392 70.315 68.868 0.091 0.000 1.117 198 T HN 0.693 nan 8.240 nan 0.000 0.533 199 A N 0.707 123.581 122.820 0.090 0.000 2.015 199 A HA 0.030 4.348 4.320 -0.003 0.000 0.219 199 A C 2.328 179.912 177.584 0.000 0.000 1.163 199 A CA 1.864 53.931 52.037 0.051 0.000 0.646 199 A CB -1.553 17.488 19.000 0.069 0.000 0.806 199 A HN 1.091 nan 8.150 nan 0.000 0.448 200 T N -2.294 112.254 114.554 -0.010 0.000 3.148 200 T HA 0.054 4.403 4.350 -0.003 0.000 0.253 200 T C -0.062 174.569 174.700 -0.115 0.000 1.134 200 T CA 0.118 62.194 62.100 -0.040 0.000 1.051 200 T CB -0.276 68.583 68.868 -0.014 0.000 0.959 200 T HN 0.264 nan 8.240 nan 0.000 0.525 201 D N 2.675 122.964 120.400 -0.185 0.000 2.312 201 D HA 0.445 5.084 4.640 -0.003 0.000 0.252 201 D C 0.096 176.199 176.300 -0.329 0.000 1.150 201 D CA 0.167 53.916 54.000 -0.418 0.000 0.870 201 D CB 0.986 41.360 40.800 -0.710 0.000 1.153 201 D HN 0.636 nan 8.370 nan 0.000 0.457 202 E N 0.725 120.734 120.200 -0.319 0.000 2.115 202 E HA 0.483 4.832 4.350 -0.003 0.000 0.282 202 E C -0.203 176.277 176.600 -0.200 0.000 0.987 202 E CA -0.689 55.593 56.400 -0.197 0.000 0.797 202 E CB 1.586 31.210 29.700 -0.126 0.000 1.086 202 E HN 0.335 nan 8.360 nan 0.000 0.397 203 S N 0.534 116.147 115.700 -0.145 0.000 2.815 203 S HA 0.608 5.076 4.470 -0.003 0.000 0.296 203 S C -0.172 174.363 174.600 -0.108 0.000 1.224 203 S CA 0.256 58.388 58.200 -0.114 0.000 0.938 203 S CB 0.506 63.712 63.200 0.011 0.000 1.285 203 S HN 1.479 nan 8.310 nan 0.000 0.549 204 V N 0.590 120.437 119.914 -0.112 0.000 3.441 204 V HA 0.579 4.697 4.120 -0.003 0.000 0.300 204 V C -2.601 173.481 176.094 -0.021 0.000 1.091 204 V CA -1.477 60.786 62.300 -0.062 0.000 1.099 204 V CB -1.014 30.788 31.823 -0.035 0.000 1.138 204 V HN 0.710 nan 8.190 nan 0.000 0.471 205 P HA 0.244 nan 4.420 nan 0.000 0.268 205 P C -2.313 174.991 177.300 0.006 0.000 1.204 205 P CA -1.050 62.054 63.100 0.007 0.000 0.768 205 P CB -0.048 31.661 31.700 0.015 0.000 0.842 206 P HA -0.085 nan 4.420 nan 0.000 0.234 206 P C 1.276 178.569 177.300 -0.011 0.000 1.167 206 P CA 0.277 63.391 63.100 0.024 0.000 0.763 206 P CB -0.223 31.526 31.700 0.082 0.000 0.835 207 I N 0.028 120.593 120.570 -0.008 0.000 2.399 207 I HA -0.268 3.900 4.170 -0.003 0.000 0.254 207 I C 1.734 177.829 176.117 -0.036 0.000 1.146 207 I CA 1.501 62.787 61.300 -0.023 0.000 1.412 207 I CB -0.806 37.190 38.000 -0.006 0.000 1.076 207 I HN -0.061 nan 8.210 nan 0.000 0.432 208 N N 0.152 118.838 118.700 -0.023 0.000 2.021 208 N HA -0.211 4.527 4.740 -0.003 0.000 0.198 208 N C 1.955 177.427 175.510 -0.063 0.000 1.041 208 N CA 2.162 55.201 53.050 -0.019 0.000 0.862 208 N CB -0.363 38.119 38.487 -0.007 0.000 1.048 208 N HN 0.384 nan 8.380 nan 0.000 0.427 209 S N 1.614 117.233 115.700 -0.135 0.000 2.359 209 S HA -0.062 4.407 4.470 -0.003 0.000 0.224 209 S C 2.239 176.609 174.600 -0.383 0.000 1.035 209 S CA 0.815 58.845 58.200 -0.283 0.000 1.018 209 S CB -0.394 62.581 63.200 -0.375 0.000 0.876 209 S HN 0.252 nan 8.310 nan 0.000 0.448 210 L N 1.178 122.184 121.223 -0.362 0.000 2.012 210 L HA -0.175 4.164 4.340 -0.003 0.000 0.210 210 L C 2.600 179.369 176.870 -0.168 0.000 1.073 210 L CA 1.200 55.858 54.840 -0.303 0.000 0.748 210 L CB -0.622 41.339 42.059 -0.163 0.000 0.891 210 L HN 0.220 nan 8.230 nan 0.000 0.431 211 K N -0.523 119.823 120.400 -0.090 0.000 2.057 211 K HA -0.223 4.095 4.320 -0.003 0.000 0.207 211 K C 2.094 178.680 176.600 -0.024 0.000 1.049 211 K CA 1.585 57.849 56.287 -0.038 0.000 0.931 211 K CB -0.537 31.965 32.500 0.004 0.000 0.714 211 K HN 0.251 nan 8.250 nan 0.000 0.440 212 Y N 1.597 121.822 120.300 -0.124 0.000 2.145 212 Y HA -0.216 4.332 4.550 -0.003 0.000 0.286 212 Y C 2.236 178.068 175.900 -0.114 0.000 1.145 212 Y CA 1.100 59.134 58.100 -0.110 0.000 1.148 212 Y CB -0.258 38.124 38.460 -0.130 0.000 0.981 212 Y HN -0.254 nan 8.280 nan 0.000 0.507 213 V N 0.581 120.418 119.914 -0.128 0.000 2.427 213 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 213 V C 2.422 178.420 176.094 -0.160 0.000 1.051 213 V CA 2.137 64.335 62.300 -0.171 0.000 1.048 213 V CB -0.619 31.058 31.823 -0.244 0.000 0.666 213 V HN 0.441 nan 8.190 nan 0.000 0.456 214 Q N 0.390 120.104 119.800 -0.144 0.000 2.119 214 Q HA -0.051 4.288 4.340 -0.003 0.000 0.201 214 Q C 1.369 177.302 176.000 -0.112 0.000 0.972 214 Q CA 1.387 57.125 55.803 -0.108 0.000 0.847 214 Q CB -0.228 28.458 28.738 -0.087 0.000 0.903 214 Q HN 0.637 nan 8.270 nan 0.000 0.433 218 Q N 0.825 120.560 119.800 -0.107 0.000 2.152 218 Q HA -0.209 4.129 4.340 -0.003 0.000 0.206 218 Q C 1.272 177.094 176.000 -0.296 0.000 0.985 218 Q CA 1.889 57.562 55.803 -0.216 0.000 0.863 218 Q CB 0.091 28.649 28.738 -0.300 0.000 0.904 218 Q HN 0.549 nan 8.270 nan 0.000 0.422 219 H N -0.296 118.743 119.070 -0.052 0.000 2.517 219 H HA 0.146 4.700 4.556 -0.003 0.000 0.282 219 H C 0.041 175.355 175.328 -0.024 0.000 1.023 219 H CA 0.463 56.487 56.048 -0.040 0.000 1.169 219 H CB 0.473 30.203 29.762 -0.053 0.000 1.454 219 H HN 0.413 nan 8.280 nan 0.000 0.556 220 Q N -0.139 119.689 119.800 0.046 0.000 2.494 220 Q HA -0.134 4.204 4.340 -0.003 0.000 0.272 220 Q C -0.611 175.426 176.000 0.062 0.000 1.145 220 Q CA 0.205 56.032 55.803 0.041 0.000 0.943 220 Q CB -1.500 27.255 28.738 0.028 0.000 1.338 220 Q HN 0.099 nan 8.270 nan 0.000 0.492 221 V N 0.377 120.335 119.914 0.074 0.000 2.481 221 V HA 0.587 4.705 4.120 -0.003 0.000 0.286 221 V C 0.796 176.962 176.094 0.121 0.000 1.042 221 V CA -0.082 62.271 62.300 0.088 0.000 0.928 221 V CB 1.607 33.478 31.823 0.081 0.000 0.986 221 V HN 0.385 nan 8.190 nan 0.000 0.462 222 A N 3.554 126.469 122.820 0.159 0.000 2.548 222 A HA 0.479 4.797 4.320 -0.003 0.000 0.247 222 A C 0.378 178.182 177.584 0.367 0.000 1.067 222 A CA 0.615 52.798 52.037 0.244 0.000 0.757 222 A CB 0.062 19.200 19.000 0.230 0.000 0.996 222 A HN 0.914 nan 8.150 nan 0.000 0.504 223 T N 0.487 115.239 114.554 0.330 0.000 2.894 223 T HA 0.682 5.031 4.350 -0.003 0.000 0.309 223 T C -0.789 174.019 174.700 0.180 0.000 1.208 223 T CA 0.290 62.540 62.100 0.251 0.000 1.016 223 T CB 1.403 70.330 68.868 0.098 0.000 1.192 223 T HN 1.837 nan 8.240 nan 0.000 0.491 224 A N 2.321 125.107 122.820 -0.057 0.000 2.498 224 A HA 0.829 5.147 4.320 -0.003 0.000 0.298 224 A C -2.134 175.262 177.584 -0.314 0.000 1.075 224 A CA -0.604 51.342 52.037 -0.152 0.000 0.714 224 A CB 1.666 20.601 19.000 -0.109 0.000 1.299 224 A HN 0.870 nan 8.150 nan 0.000 0.407 225 Y N 1.798 121.745 120.300 -0.588 0.000 2.396 225 Y HA 0.537 5.085 4.550 -0.003 0.000 0.332 225 Y C -1.272 174.134 175.900 -0.823 0.000 1.034 225 Y CA -1.060 56.690 58.100 -0.584 0.000 1.057 225 Y CB 1.500 39.757 38.460 -0.339 0.000 1.220 225 Y HN 0.717 nan 8.280 nan 0.000 0.440 226 H N 7.671 126.319 119.070 -0.703 0.000 2.866 226 H HA 0.322 4.877 4.556 -0.003 0.000 0.287 226 H C -1.405 173.535 175.328 -0.648 0.000 1.106 226 H CA -0.636 55.043 56.048 -0.616 0.000 1.396 226 H CB 1.762 31.360 29.762 -0.274 0.000 1.469 226 H HN 0.594 nan 8.280 nan 0.000 0.500 227 L N 3.177 123.912 121.223 -0.814 0.000 2.264 227 L HA 0.245 4.583 4.340 -0.003 0.000 0.287 227 L C -0.286 176.427 176.870 -0.262 0.000 1.039 227 L CA -0.081 54.484 54.840 -0.458 0.000 0.829 227 L CB -0.122 41.655 42.059 -0.469 0.000 1.211 227 L HN 0.288 nan 8.230 nan 0.000 0.427 228 F N 3.307 123.241 119.950 -0.026 0.000 2.512 228 F HA 0.460 4.986 4.527 -0.002 0.000 0.296 228 F C 1.488 177.290 175.800 0.004 0.000 1.110 228 F CA 0.636 58.650 58.000 0.023 0.000 1.446 228 F CB 0.105 39.157 39.000 0.086 0.000 1.092 228 F HN 0.632 nan 8.300 nan 0.000 0.554 229 G N -0.950 107.943 108.800 0.155 0.000 2.376 229 G HA2 0.285 4.244 3.960 -0.003 0.000 0.302 229 G HA3 0.285 4.244 3.960 -0.003 0.000 0.302 229 G C -1.610 173.326 174.900 0.061 0.000 1.586 229 G CA -0.886 44.264 45.100 0.083 0.000 0.907 229 G HN -0.144 nan 8.290 nan 0.000 0.655 230 S N 0.557 116.278 115.700 0.034 0.000 2.474 230 S HA 0.692 5.160 4.470 -0.003 0.000 0.320 230 S C 0.864 175.467 174.600 0.006 0.000 1.067 230 S CA 1.379 59.589 58.200 0.017 0.000 1.127 230 S CB -0.091 63.120 63.200 0.019 0.000 0.971 230 S HN 2.568 nan 8.310 nan 0.000 0.472 249 K N -0.221 120.113 120.400 -0.109 0.000 2.057 249 K HA -0.010 4.309 4.320 -0.003 0.000 0.207 249 K C 1.969 178.496 176.600 -0.122 0.000 1.049 249 K CA 1.873 58.055 56.287 -0.175 0.000 0.931 249 K CB -1.072 31.233 32.500 -0.325 0.000 0.714 249 K HN 0.576 nan 8.250 nan 0.000 0.440 250 Y N 0.065 120.367 120.300 0.003 0.000 2.243 250 Y HA 0.143 4.691 4.550 -0.002 0.000 0.293 250 Y C 2.990 178.891 175.900 0.002 0.000 1.124 250 Y CA 0.807 58.913 58.100 0.010 0.000 1.159 250 Y CB -0.723 37.750 38.460 0.022 0.000 1.008 250 Y HN 0.156 nan 8.280 nan 0.000 0.527 251 L N 0.083 121.398 121.223 0.153 0.000 2.156 251 L HA -0.103 4.236 4.340 -0.003 0.000 0.208 251 L C 2.068 178.962 176.870 0.040 0.000 1.095 251 L CA 2.318 57.206 54.840 0.080 0.000 0.770 251 L CB -2.357 39.737 42.059 0.059 0.000 0.914 251 L HN 0.497 nan 8.230 nan 0.000 0.439 252 N N -0.312 118.404 118.700 0.026 0.000 2.120 252 N HA -0.267 4.471 4.740 -0.003 0.000 0.188 252 N C 1.903 177.410 175.510 -0.005 0.000 1.024 252 N CA 1.654 54.705 53.050 0.002 0.000 0.852 252 N CB -1.268 37.208 38.487 -0.018 0.000 1.003 252 N HN 0.699 nan 8.380 nan 0.000 0.424 253 D N -0.494 119.916 120.400 0.017 0.000 2.178 253 D HA -0.108 4.530 4.640 -0.003 0.000 0.201 253 D C 2.130 178.405 176.300 -0.042 0.000 0.980 253 D CA 1.078 55.085 54.000 0.011 0.000 0.842 253 D CB -0.247 40.604 40.800 0.086 0.000 0.948 253 D HN 0.751 nan 8.370 nan 0.000 0.472 254 Q N -0.451 119.307 119.800 -0.069 0.000 2.167 254 Q HA -0.026 4.312 4.340 -0.003 0.000 0.202 254 Q C 2.545 178.439 176.000 -0.177 0.000 0.970 254 Q CA 1.169 56.808 55.803 -0.274 0.000 0.855 254 Q CB -0.158 28.390 28.738 -0.317 0.000 0.911 254 Q HN 0.468 nan 8.270 nan 0.000 0.438 255 A N 0.781 123.582 122.820 -0.031 0.000 1.968 255 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 255 A C 2.174 179.660 177.584 -0.163 0.000 1.169 255 A CA 1.371 53.440 52.037 0.054 0.000 0.638 255 A CB -0.395 18.645 19.000 0.066 0.000 0.812 255 A HN 0.365 nan 8.150 nan 0.000 0.446 256 A N -0.483 122.243 122.820 -0.157 0.000 2.021 256 A HA 0.185 4.503 4.320 -0.003 0.000 0.216 256 A C 1.980 179.419 177.584 -0.242 0.000 1.163 256 A CA 1.009 52.925 52.037 -0.202 0.000 0.676 256 A CB -0.378 18.549 19.000 -0.121 0.000 0.818 256 A HN 0.463 nan 8.150 nan 0.000 0.453 257 I N -0.447 120.007 120.570 -0.193 0.000 2.400 257 I HA -0.165 4.003 4.170 -0.003 0.000 0.248 257 I C 2.608 178.673 176.117 -0.088 0.000 1.109 257 I CA 0.925 62.162 61.300 -0.105 0.000 1.425 257 I CB -0.444 37.559 38.000 0.005 0.000 1.094 257 I HN 0.811 nan 8.210 nan 0.000 0.425 258 W N 2.691 123.884 121.300 -0.177 0.000 2.363 258 W HA -0.040 4.618 4.660 -0.003 0.000 0.296 258 W C -1.210 175.190 176.519 -0.200 0.000 1.212 258 W CA 0.845 58.131 57.345 -0.099 0.000 1.260 258 W CB -2.457 26.886 29.460 -0.195 0.000 1.131 258 W HN 0.103 nan 8.180 nan 0.000 0.530 259 P HA -0.159 nan 4.420 nan 0.000 0.220 259 P C 1.737 178.752 177.300 -0.474 0.000 1.148 259 P CA 2.290 64.753 63.100 -1.062 0.000 0.803 259 P CB -0.286 30.766 31.700 -1.080 0.000 0.782 260 Q N -0.740 118.870 119.800 -0.317 0.000 2.119 260 Q HA -0.090 4.248 4.340 -0.003 0.000 0.201 260 Q C 2.104 178.041 176.000 -0.106 0.000 0.972 260 Q CA 1.134 56.836 55.803 -0.169 0.000 0.847 260 Q CB -0.598 28.078 28.738 -0.104 0.000 0.903 260 Q HN 0.307 nan 8.270 nan 0.000 0.433 261 L N -0.076 121.111 121.223 -0.060 0.000 2.072 261 L HA -0.109 4.229 4.340 -0.003 0.000 0.205 261 L C 2.522 179.320 176.870 -0.121 0.000 1.079 261 L CA 0.797 55.649 54.840 0.019 0.000 0.752 261 L CB -0.596 41.514 42.059 0.084 0.000 0.906 261 L HN 0.189 nan 8.230 nan 0.000 0.436 262 A N 0.297 122.841 122.820 -0.460 0.000 1.902 262 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 262 A C 2.254 179.639 177.584 -0.332 0.000 1.181 262 A CA 1.474 52.924 52.037 -0.980 0.000 0.623 262 A CB -0.657 17.915 19.000 -0.714 0.000 0.818 262 A HN 0.349 nan 8.150 nan 0.000 0.443 263 L N -1.178 119.919 121.223 -0.210 0.000 2.109 263 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 263 L C 2.758 179.613 176.870 -0.025 0.000 1.086 263 L CA 1.562 56.343 54.840 -0.098 0.000 0.760 263 L CB -0.401 41.587 42.059 -0.119 0.000 0.910 263 L HN 0.515 nan 8.230 nan 0.000 0.437 264 R N -0.423 120.074 120.500 -0.005 0.000 2.096 264 R HA -0.248 4.090 4.340 -0.003 0.000 0.235 264 R C 2.219 178.590 176.300 0.119 0.000 1.127 264 R CA 1.701 57.830 56.100 0.049 0.000 0.968 264 R CB -0.496 29.841 30.300 0.061 0.000 0.861 264 R HN 0.394 nan 8.270 nan 0.000 0.440 265 W N 1.033 122.318 121.300 -0.026 0.000 2.379 265 W HA -0.084 4.575 4.660 -0.003 0.000 0.307 265 W C 1.529 178.068 176.519 0.033 0.000 1.200 265 W CA 1.326 58.707 57.345 0.060 0.000 1.297 265 W CB -0.256 29.293 29.460 0.149 0.000 1.140 265 W HN 0.043 nan 8.180 nan 0.000 0.507 266 L N 0.465 121.767 121.223 0.133 0.000 2.079 266 L HA -0.293 4.045 4.340 -0.003 0.000 0.210 266 L C 2.602 179.404 176.870 -0.113 0.000 1.081 266 L CA 1.707 56.527 54.840 -0.034 0.000 0.752 266 L CB -0.961 41.142 42.059 0.073 0.000 0.896 266 L HN 0.126 nan 8.230 nan 0.000 0.433 267 Q N -0.228 119.535 119.800 -0.061 0.000 2.084 267 Q HA -0.228 4.110 4.340 -0.003 0.000 0.202 267 Q C 2.097 178.038 176.000 -0.098 0.000 0.978 267 Q CA 1.499 57.266 55.803 -0.060 0.000 0.844 267 Q CB -0.120 28.602 28.738 -0.027 0.000 0.898 267 Q HN 0.520 nan 8.270 nan 0.000 0.426 268 E N 0.376 120.502 120.200 -0.123 0.000 2.160 268 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 268 E C 1.764 178.231 176.600 -0.221 0.000 0.991 268 E CA 0.734 57.049 56.400 -0.141 0.000 0.810 268 E CB 0.118 29.745 29.700 -0.120 0.000 0.742 268 E HN 0.279 nan 8.360 nan 0.000 0.466 269 Q N -0.784 118.798 119.800 -0.364 0.000 2.403 269 Q HA 0.049 4.388 4.340 -0.003 0.000 0.203 269 Q C 1.085 176.966 176.000 -0.197 0.000 0.932 269 Q CA 0.743 56.325 55.803 -0.368 0.000 0.945 269 Q CB 1.121 29.465 28.738 -0.656 0.000 1.045 269 Q HN 0.428 nan 8.270 nan 0.000 0.511 270 G N 0.935 109.653 108.800 -0.137 0.000 2.148 270 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.254 270 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.254 270 G C 0.646 175.516 174.900 -0.051 0.000 0.981 270 G CA 0.464 45.519 45.100 -0.075 0.000 0.670 270 G HN 0.415 nan 8.290 nan 0.000 0.528 271 L N -1.141 120.045 121.223 -0.061 0.000 2.590 271 L HA 0.556 4.894 4.340 -0.003 0.000 0.227 271 L C 1.036 177.914 176.870 0.013 0.000 1.099 271 L CA 0.316 55.147 54.840 -0.014 0.000 0.872 271 L CB 0.314 42.365 42.059 -0.012 0.000 1.088 271 L HN 0.241 nan 8.230 nan 0.000 0.479 272 L N -1.040 120.181 121.223 -0.004 0.000 2.465 272 L HA 0.599 4.937 4.340 -0.003 0.000 0.257 272 L C 0.226 177.095 176.870 -0.001 0.000 0.988 272 L CA -0.813 54.033 54.840 0.010 0.000 0.827 272 L CB 2.076 44.140 42.059 0.008 0.000 1.397 272 L HN 0.017 nan 8.230 nan 0.000 0.410 273 A N 0.000 122.825 122.820 0.009 0.000 2.254 273 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 273 A CA 0.000 52.039 52.037 0.003 0.000 0.836 273 A CB 0.000 19.004 19.000 0.006 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486