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 2agj_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPTL VKPTQTLTLT cTFSGFSLTT TGEGVGWIRQ PPGKALEFLA DATA SEQUENCE FIYWNDAKRY NPSLQSRLTI TKDASKKQVV LTLTNLDPVD TATYYcARTS DATA SEQUENCE GWDIEFEYWG QGTLVTVSSG SASAPTLFPL VSCENSSPSS TVAVGcLAQD DATA SEQUENCE FLPDSITFSW KYKNNSDISS TRGFPSVLRG GKYAATSQVL LPSKDVMQGT DATA SEQUENCE DEHVVcKVQH PNGNKEKDVP LPVVI 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.072 176.094 -0.036 0.000 1.182 2 V CA 0.000 62.200 62.300 -0.167 0.000 1.235 2 V CB 0.000 31.402 31.823 -0.701 0.000 1.184 3 T N 1.329 115.940 114.554 0.095 0.000 3.047 3 T HA 0.795 5.148 4.350 0.005 0.000 0.340 3 T C -2.257 172.561 174.700 0.196 0.000 1.421 3 T CA -0.400 61.776 62.100 0.126 0.000 1.090 3 T CB 1.455 70.372 68.868 0.081 0.000 1.292 3 T HN 0.567 nan 8.240 nan 0.000 0.480 4 L N 2.424 123.753 121.223 0.176 0.000 2.388 4 L HA 0.918 5.261 4.340 0.005 0.000 0.264 4 L C -0.733 176.213 176.870 0.127 0.000 0.998 4 L CA -0.697 54.247 54.840 0.173 0.000 0.817 4 L CB 2.349 44.491 42.059 0.138 0.000 1.338 4 L HN 0.795 nan 8.230 nan 0.000 0.414 5 K N 1.316 121.782 120.400 0.110 0.000 2.535 5 K HA 0.651 4.974 4.320 0.005 0.000 0.250 5 K C -1.168 175.503 176.600 0.118 0.000 0.948 5 K CA -0.418 55.929 56.287 0.100 0.000 0.796 5 K CB 1.571 34.115 32.500 0.074 0.000 1.216 5 K HN 0.484 nan 8.250 nan 0.000 0.432 6 E N 0.747 121.031 120.200 0.141 0.000 2.267 6 E HA 0.745 5.098 4.350 0.005 0.000 0.258 6 E C -0.991 175.713 176.600 0.174 0.000 1.074 6 E CA -0.533 56.009 56.400 0.237 0.000 0.915 6 E CB 1.542 31.434 29.700 0.319 0.000 1.186 6 E HN 0.646 nan 8.360 nan 0.000 0.439 7 S N -1.341 114.467 115.700 0.179 0.000 2.608 7 S HA 0.775 5.248 4.470 0.005 0.000 0.285 7 S C -0.355 174.269 174.600 0.040 0.000 1.108 7 S CA -0.633 57.620 58.200 0.087 0.000 0.858 7 S CB 1.202 64.439 63.200 0.063 0.000 1.077 7 S HN 0.908 nan 8.310 nan 0.000 0.450 8 G N 0.652 109.452 108.800 0.000 0.000 2.321 8 G HA2 0.649 4.612 3.960 0.005 0.000 0.296 8 G HA3 0.649 4.612 3.960 0.005 0.000 0.296 8 G C -3.434 171.437 174.900 -0.047 0.000 1.287 8 G CA -0.545 44.525 45.100 -0.050 0.000 0.846 8 G HN 0.781 nan 8.290 nan 0.000 0.508 9 P HA 0.187 nan 4.420 nan 0.000 0.271 9 P C 0.836 178.111 177.300 -0.043 0.000 1.220 9 P CA 0.369 63.436 63.100 -0.054 0.000 0.768 9 P CB 1.265 32.925 31.700 -0.068 0.000 0.848 10 T N 0.885 115.426 114.554 -0.021 0.000 3.113 10 T HA 0.187 4.540 4.350 0.005 0.000 0.256 10 T C 0.586 175.285 174.700 -0.001 0.000 1.131 10 T CA 0.120 62.219 62.100 -0.002 0.000 1.074 10 T CB -0.080 68.794 68.868 0.010 0.000 0.944 10 T HN 0.371 nan 8.240 nan 0.000 0.516 11 L N 1.480 122.692 121.223 -0.018 0.000 2.482 11 L HA 0.699 5.042 4.340 0.005 0.000 0.263 11 L C -1.742 175.109 176.870 -0.032 0.000 0.957 11 L CA -1.169 53.658 54.840 -0.021 0.000 0.836 11 L CB 2.298 44.344 42.059 -0.021 0.000 1.324 11 L HN 0.183 nan 8.230 nan 0.000 0.406 12 V N 0.480 120.375 119.914 -0.032 0.000 3.077 12 V HA 0.609 4.732 4.120 0.005 0.000 0.299 12 V C -1.291 174.785 176.094 -0.029 0.000 1.276 12 V CA -1.003 61.275 62.300 -0.037 0.000 0.993 12 V CB 2.040 33.831 31.823 -0.052 0.000 1.076 12 V HN 0.662 nan 8.190 nan 0.000 0.434 13 K N 4.032 124.415 120.400 -0.028 0.000 2.118 13 K HA 0.674 4.997 4.320 0.005 0.000 0.264 13 K C -2.398 174.189 176.600 -0.020 0.000 1.000 13 K CA -2.059 54.215 56.287 -0.022 0.000 0.929 13 K CB 0.647 33.134 32.500 -0.021 0.000 1.021 13 K HN 0.676 nan 8.250 nan 0.000 0.463 14 P HA -0.043 nan 4.420 nan 0.000 0.274 14 P C -0.824 176.467 177.300 -0.015 0.000 1.264 14 P CA -0.056 63.038 63.100 -0.010 0.000 0.795 14 P CB -0.104 31.595 31.700 -0.002 0.000 1.064 15 T N -2.245 112.301 114.554 -0.014 0.000 3.044 15 T HA -0.201 4.152 4.350 0.005 0.000 0.450 15 T C -0.021 174.665 174.700 -0.023 0.000 0.774 15 T CA 0.918 63.008 62.100 -0.017 0.000 2.290 15 T CB -1.538 67.322 68.868 -0.013 0.000 1.648 15 T HN 0.670 nan 8.240 nan 0.000 0.569 16 Q N -0.752 119.030 119.800 -0.030 0.000 2.721 16 Q HA 0.574 4.917 4.340 0.005 0.000 0.359 16 Q C -1.273 174.698 176.000 -0.050 0.000 0.707 16 Q CA -0.831 54.949 55.803 -0.038 0.000 0.900 16 Q CB 1.765 30.480 28.738 -0.038 0.000 1.200 16 Q HN 0.447 nan 8.270 nan 0.000 0.504 17 T N 1.594 116.111 114.554 -0.061 0.000 3.071 17 T HA 0.398 4.751 4.350 0.005 0.000 0.311 17 T C -1.407 173.230 174.700 -0.105 0.000 1.042 17 T CA -0.528 61.524 62.100 -0.080 0.000 1.028 17 T CB 0.990 69.815 68.868 -0.072 0.000 1.068 17 T HN 0.369 nan 8.240 nan 0.000 0.451 18 L N 3.561 124.699 121.223 -0.141 0.000 2.309 18 L HA 0.754 5.097 4.340 0.005 0.000 0.282 18 L C -0.905 175.828 176.870 -0.227 0.000 1.036 18 L CA -0.147 54.575 54.840 -0.197 0.000 0.806 18 L CB 1.306 43.206 42.059 -0.266 0.000 1.220 18 L HN 0.682 nan 8.230 nan 0.000 0.429 19 T N 6.437 120.857 114.554 -0.224 0.000 2.879 19 T HA 0.593 4.946 4.350 0.005 0.000 0.290 19 T C -0.258 174.283 174.700 -0.266 0.000 0.993 19 T CA -0.389 61.575 62.100 -0.226 0.000 0.975 19 T CB 1.613 70.396 68.868 -0.141 0.000 0.981 19 T HN 0.469 nan 8.240 nan 0.000 0.439 20 L N 2.728 123.719 121.223 -0.386 0.000 2.341 20 L HA 0.846 5.189 4.340 0.005 0.000 0.267 20 L C 0.220 176.984 176.870 -0.176 0.000 1.009 20 L CA -1.080 53.532 54.840 -0.380 0.000 0.819 20 L CB 2.324 43.914 42.059 -0.782 0.000 1.323 20 L HN 0.732 nan 8.230 nan 0.000 0.425 21 T N -1.958 112.658 114.554 0.102 0.000 2.881 21 T HA 0.319 4.672 4.350 0.005 0.000 0.290 21 T C -0.866 174.097 174.700 0.439 0.000 1.000 21 T CA -0.635 61.629 62.100 0.272 0.000 0.978 21 T CB 1.408 70.352 68.868 0.125 0.000 0.997 21 T HN 0.625 nan 8.240 nan 0.000 0.443 22 c N 4.552 123.465 118.600 0.522 0.000 2.203 22 c HA 0.613 5.186 4.570 0.005 0.000 0.325 22 c C 0.541 174.769 174.090 0.230 0.000 1.156 22 c CA -0.110 56.393 56.329 0.289 0.000 1.597 22 c CB -1.473 41.049 42.510 0.021 0.000 2.148 22 c HN 0.999 nan 8.230 nan 0.000 0.472 23 T N 7.438 122.075 114.554 0.139 0.000 2.728 23 T HA 0.479 4.832 4.350 0.005 0.000 0.296 23 T C -0.394 174.330 174.700 0.041 0.000 0.940 23 T CA 0.119 62.229 62.100 0.016 0.000 1.013 23 T CB 0.003 68.859 68.868 -0.022 0.000 0.912 23 T HN 0.621 nan 8.240 nan 0.000 0.484 24 F N 0.869 120.772 119.950 -0.078 0.000 2.575 24 F HA 0.886 5.415 4.527 0.004 0.000 0.330 24 F C -0.068 175.567 175.800 -0.276 0.000 1.056 24 F CA -1.336 56.586 58.000 -0.131 0.000 0.964 24 F CB 1.585 40.520 39.000 -0.109 0.000 1.258 24 F HN 0.410 nan 8.300 nan 0.000 0.484 25 S N 0.658 116.327 115.700 -0.052 0.000 2.603 25 S HA 0.602 5.075 4.470 0.005 0.000 0.274 25 S C -0.112 174.453 174.600 -0.058 0.000 1.168 25 S CA 0.119 58.219 58.200 -0.166 0.000 0.963 25 S CB 0.929 64.059 63.200 -0.117 0.000 1.078 25 S HN 2.131 nan 8.310 nan 0.000 0.477 26 G N 2.700 111.438 108.800 -0.104 0.000 2.273 26 G HA2 0.059 4.022 3.960 0.005 0.000 0.162 26 G HA3 0.059 4.022 3.960 0.005 0.000 0.162 26 G C -0.323 174.681 174.900 0.173 0.000 1.006 26 G CA 0.203 45.334 45.100 0.051 0.000 0.704 26 G HN 1.748 nan 8.290 nan 0.000 0.487 27 F N -0.237 119.764 119.950 0.084 0.000 2.773 27 F HA 0.804 5.334 4.527 0.004 0.000 0.314 27 F C -0.459 175.447 175.800 0.176 0.000 1.160 27 F CA -1.107 56.920 58.000 0.044 0.000 0.920 27 F CB 0.846 39.799 39.000 -0.077 0.000 1.323 27 F HN 0.612 nan 8.300 nan 0.000 0.457 28 S N 1.713 117.538 115.700 0.209 0.000 2.526 28 S HA 0.547 5.020 4.470 0.005 0.000 0.293 28 S C 0.023 174.746 174.600 0.205 0.000 1.092 28 S CA -0.910 57.400 58.200 0.182 0.000 0.980 28 S CB 1.729 64.995 63.200 0.109 0.000 1.048 28 S HN 1.313 nan 8.310 nan 0.000 0.483 29 L N 1.217 122.563 121.223 0.204 0.000 3.301 29 L HA 0.164 4.506 4.340 0.005 0.000 0.269 29 L C 1.010 178.023 176.870 0.238 0.000 1.240 29 L CA 0.849 55.799 54.840 0.183 0.000 1.038 29 L CB -3.019 39.144 42.059 0.173 0.000 1.406 29 L HN 0.998 nan 8.230 nan 0.000 0.409 30 T N -4.644 110.002 114.554 0.155 0.000 2.999 30 T HA 0.021 4.374 4.350 0.005 0.000 0.247 30 T C 1.060 175.677 174.700 -0.138 0.000 1.012 30 T CA 0.524 62.700 62.100 0.127 0.000 1.048 30 T CB -0.146 68.777 68.868 0.092 0.000 1.020 30 T HN 0.468 nan 8.240 nan 0.000 0.478 31 T N 3.636 118.048 114.554 -0.237 0.000 2.900 31 T HA 0.361 4.714 4.350 0.005 0.000 0.307 31 T C 0.614 174.655 174.700 -1.097 0.000 1.065 31 T CA 0.120 61.946 62.100 -0.457 0.000 1.105 31 T CB 0.490 69.197 68.868 -0.269 0.000 0.979 31 T HN 0.615 nan 8.240 nan 0.000 0.544 32 T N 1.065 114.932 114.554 -1.145 0.000 2.856 32 T HA 0.471 4.824 4.350 0.005 0.000 0.306 32 T C 1.643 175.606 174.700 -1.230 0.000 1.062 32 T CA 0.116 61.185 62.100 -1.719 0.000 1.083 32 T CB 0.222 68.767 68.868 -0.537 0.000 0.984 32 T HN 1.744 nan 8.240 nan 0.000 0.542 33 G N 0.873 108.897 108.800 -1.293 0.000 2.674 33 G HA2 -0.377 3.586 3.960 0.005 0.000 0.236 33 G HA3 -0.377 3.586 3.960 0.005 0.000 0.236 33 G C 0.137 174.623 174.900 -0.690 0.000 1.178 33 G CA 0.645 44.745 45.100 -1.665 0.000 0.721 33 G HN 1.245 nan 8.290 nan 0.000 0.515 34 E N 1.454 121.351 120.200 -0.506 0.000 2.481 34 E HA 0.432 4.785 4.350 0.005 0.000 0.263 34 E C 0.561 177.114 176.600 -0.080 0.000 0.992 34 E CA 0.665 56.902 56.400 -0.273 0.000 0.938 34 E CB -0.034 29.508 29.700 -0.265 0.000 0.933 34 E HN 1.081 nan 8.360 nan 0.000 0.453 35 G N 1.225 109.880 108.800 -0.241 0.000 2.576 35 G HA2 0.475 4.438 3.960 0.005 0.000 0.290 35 G HA3 0.475 4.438 3.960 0.005 0.000 0.290 35 G C -1.610 172.875 174.900 -0.692 0.000 1.442 35 G CA -0.532 44.241 45.100 -0.545 0.000 0.792 35 G HN 0.500 nan 8.290 nan 0.000 0.491 36 V N -0.664 118.640 119.914 -1.016 0.000 2.925 36 V HA 0.967 5.090 4.120 0.005 0.000 0.311 36 V C 0.462 176.173 176.094 -0.638 0.000 1.104 36 V CA 0.182 62.107 62.300 -0.626 0.000 0.954 36 V CB 2.022 33.590 31.823 -0.425 0.000 1.022 36 V HN 1.556 nan 8.190 nan 0.000 0.427 37 G N 1.218 109.918 108.800 -0.167 0.000 2.690 37 G HA2 0.628 4.591 3.960 0.005 0.000 0.291 37 G HA3 0.628 4.591 3.960 0.005 0.000 0.291 37 G C -2.449 172.349 174.900 -0.170 0.000 1.403 37 G CA -0.627 44.524 45.100 0.084 0.000 0.864 37 G HN 0.514 nan 8.290 nan 0.000 0.480 38 W N 0.050 121.355 121.300 0.008 0.000 2.478 38 W HA 0.703 5.366 4.660 0.005 0.000 0.318 38 W C -0.625 175.862 176.519 -0.053 0.000 1.062 38 W CA -0.448 56.894 57.345 -0.005 0.000 1.210 38 W CB 1.928 31.415 29.460 0.046 0.000 1.325 38 W HN 0.189 nan 8.180 nan 0.000 0.496 39 I N 4.077 124.775 120.570 0.213 0.000 2.499 39 I HA 0.424 4.597 4.170 0.005 0.000 0.288 39 I C -0.029 176.251 176.117 0.271 0.000 1.048 39 I CA -1.131 60.282 61.300 0.187 0.000 1.062 39 I CB 1.543 39.624 38.000 0.135 0.000 1.238 39 I HN 0.399 nan 8.210 nan 0.000 0.426 40 R N 4.451 125.011 120.500 0.100 0.000 2.856 40 R HA 0.785 5.128 4.340 0.005 0.000 0.258 40 R C -0.913 175.381 176.300 -0.009 0.000 1.066 40 R CA -0.921 55.110 56.100 -0.115 0.000 1.045 40 R CB 1.736 31.621 30.300 -0.692 0.000 1.178 40 R HN 0.628 nan 8.270 nan 0.000 0.499 41 Q N 1.361 121.141 119.800 -0.033 0.000 2.444 41 Q HA 0.368 4.711 4.340 0.005 0.000 0.251 41 Q C -2.627 173.369 176.000 -0.006 0.000 0.939 41 Q CA -2.122 53.702 55.803 0.034 0.000 0.740 41 Q CB 2.463 31.295 28.738 0.156 0.000 1.308 41 Q HN 0.441 nan 8.270 nan 0.000 0.461 42 P HA 0.125 nan 4.420 nan 0.000 0.268 42 P C -2.548 174.765 177.300 0.022 0.000 1.205 42 P CA -0.917 62.184 63.100 0.002 0.000 0.771 42 P CB 0.180 31.885 31.700 0.009 0.000 0.858 43 P HA -0.036 nan 4.420 nan 0.000 0.260 43 P C 1.035 178.345 177.300 0.017 0.000 1.172 43 P CA 1.637 64.755 63.100 0.030 0.000 0.760 43 P CB -0.100 31.615 31.700 0.025 0.000 0.773 44 G N 1.965 110.777 108.800 0.019 0.000 2.189 44 G HA2 -0.276 3.687 3.960 0.005 0.000 0.267 44 G HA3 -0.276 3.687 3.960 0.005 0.000 0.267 44 G C 0.279 175.185 174.900 0.010 0.000 0.975 44 G CA 0.285 45.392 45.100 0.012 0.000 0.644 44 G HN 0.535 nan 8.290 nan 0.000 0.537 45 K N -0.240 120.167 120.400 0.013 0.000 2.307 45 K HA 0.818 5.141 4.320 0.005 0.000 0.239 45 K C 0.601 177.207 176.600 0.010 0.000 1.083 45 K CA -0.363 55.930 56.287 0.011 0.000 0.913 45 K CB 1.233 33.741 32.500 0.014 0.000 1.322 45 K HN 0.436 nan 8.250 nan 0.000 0.514 46 A N 0.776 123.603 122.820 0.011 0.000 2.272 46 A HA 0.382 4.705 4.320 0.005 0.000 0.275 46 A C -0.039 177.556 177.584 0.019 0.000 1.096 46 A CA -0.496 51.546 52.037 0.009 0.000 0.822 46 A CB -0.081 18.927 19.000 0.014 0.000 1.088 46 A HN 0.538 nan 8.150 nan 0.000 0.495 47 L N 0.637 121.868 121.223 0.013 0.000 2.456 47 L HA 0.290 4.633 4.340 0.005 0.000 0.272 47 L C 0.640 177.559 176.870 0.081 0.000 1.189 47 L CA 0.347 55.210 54.840 0.038 0.000 0.846 47 L CB 0.393 42.458 42.059 0.011 0.000 1.111 47 L HN 0.852 nan 8.230 nan 0.000 0.475 48 E N 3.198 123.461 120.200 0.106 0.000 2.260 48 E HA 0.225 4.578 4.350 0.005 0.000 0.266 48 E C -1.485 175.229 176.600 0.190 0.000 0.887 48 E CA -0.777 55.706 56.400 0.138 0.000 0.777 48 E CB 1.512 31.265 29.700 0.089 0.000 1.205 48 E HN 0.374 nan 8.360 nan 0.000 0.414 49 F N 6.094 126.107 119.950 0.105 0.000 2.467 49 F HA 0.135 4.665 4.527 0.004 0.000 0.362 49 F C -0.326 175.577 175.800 0.172 0.000 1.090 49 F CA -0.333 57.748 58.000 0.134 0.000 1.202 49 F CB 0.534 39.618 39.000 0.140 0.000 1.113 49 F HN 0.524 nan 8.300 nan 0.000 0.541 50 L N 5.095 125.924 121.223 -0.658 0.000 2.296 50 L HA 0.508 4.851 4.340 0.005 0.000 0.193 50 L C 0.773 177.257 176.870 -0.644 0.000 1.123 50 L CA 0.946 55.528 54.840 -0.429 0.000 0.805 50 L CB -1.837 40.187 42.059 -0.058 0.000 1.004 50 L HN 0.725 nan 8.230 nan 0.000 0.478 51 A N -1.741 120.741 122.820 -0.563 0.000 2.594 51 A HA 0.650 4.972 4.320 0.005 0.000 0.291 51 A C -1.904 175.738 177.584 0.097 0.000 1.105 51 A CA -0.301 51.643 52.037 -0.156 0.000 0.694 51 A CB 1.914 21.067 19.000 0.254 0.000 1.291 51 A HN 0.028 nan 8.150 nan 0.000 0.410 52 F N 0.388 120.380 119.950 0.070 0.000 2.591 52 F HA 0.757 5.287 4.527 0.004 0.000 0.309 52 F C -1.267 174.512 175.800 -0.036 0.000 1.098 52 F CA -0.675 57.390 58.000 0.109 0.000 0.937 52 F CB 1.576 40.717 39.000 0.236 0.000 1.250 52 F HN 0.608 nan 8.300 nan 0.000 0.447 53 I N 6.202 126.469 120.570 -0.505 0.000 2.466 53 I HA 0.383 4.556 4.170 0.005 0.000 0.289 53 I C -1.451 174.317 176.117 -0.582 0.000 1.026 53 I CA -0.526 60.579 61.300 -0.326 0.000 1.078 53 I CB 1.065 38.974 38.000 -0.152 0.000 1.249 53 I HN 0.624 nan 8.210 nan 0.000 0.429 54 Y N 5.578 125.743 120.300 -0.225 0.000 2.295 54 Y HA 0.205 4.758 4.550 0.005 0.000 0.331 54 Y C 0.443 176.274 175.900 -0.115 0.000 1.311 54 Y CA 0.182 58.204 58.100 -0.129 0.000 1.430 54 Y CB 0.537 38.928 38.460 -0.116 0.000 1.339 54 Y HN 0.692 nan 8.280 nan 0.000 0.552 55 W N 2.233 123.571 121.300 0.064 0.000 1.584 55 W HA 0.041 4.704 4.660 0.005 0.000 0.418 55 W C 0.890 177.458 176.519 0.081 0.000 1.971 55 W CA 0.114 57.479 57.345 0.033 0.000 2.175 55 W CB -0.194 29.277 29.460 0.019 0.000 1.584 55 W HN 0.798 nan 8.180 nan 0.000 0.830 56 N N 0.005 118.216 118.700 -0.814 0.000 2.620 56 N HA -0.438 4.305 4.740 0.005 0.000 0.247 56 N C 0.339 175.627 175.510 -0.371 0.000 1.183 56 N CA 1.943 54.562 53.050 -0.719 0.000 0.768 56 N CB -2.136 35.635 38.487 -1.193 0.000 1.158 56 N HN 0.865 nan 8.380 nan 0.000 0.569 57 D N -1.386 118.885 120.400 -0.215 0.000 2.882 57 D HA -0.183 4.460 4.640 0.005 0.000 0.229 57 D C 0.141 176.395 176.300 -0.075 0.000 1.167 57 D CA 1.292 55.236 54.000 -0.094 0.000 0.759 57 D CB -1.059 39.713 40.800 -0.048 0.000 1.088 57 D HN 0.882 nan 8.370 nan 0.000 0.425 58 A N 0.630 123.389 122.820 -0.101 0.000 2.362 58 A HA 0.490 4.813 4.320 0.005 0.000 0.276 58 A C 0.371 178.020 177.584 0.108 0.000 1.153 58 A CA -0.152 51.868 52.037 -0.029 0.000 0.813 58 A CB 0.618 19.537 19.000 -0.135 0.000 1.081 58 A HN 0.215 nan 8.150 nan 0.000 0.507 59 K N 1.730 122.158 120.400 0.046 0.000 2.164 59 K HA 0.850 5.173 4.320 0.005 0.000 0.258 59 K C -0.730 175.804 176.600 -0.109 0.000 0.951 59 K CA -0.632 55.629 56.287 -0.044 0.000 0.844 59 K CB 1.431 33.859 32.500 -0.119 0.000 1.099 59 K HN 0.374 nan 8.250 nan 0.000 0.435 60 R N 1.615 122.013 120.500 -0.169 0.000 2.628 60 R HA 0.497 4.840 4.340 0.005 0.000 0.288 60 R C -1.403 174.775 176.300 -0.204 0.000 0.980 60 R CA -0.702 55.364 56.100 -0.057 0.000 0.891 60 R CB 0.973 31.411 30.300 0.230 0.000 1.188 60 R HN 0.784 nan 8.270 nan 0.000 0.450 61 Y N 0.203 120.675 120.300 0.287 0.000 2.598 61 Y HA 0.410 4.963 4.550 0.005 0.000 0.340 61 Y C 0.431 176.516 175.900 0.309 0.000 1.038 61 Y CA -1.124 57.125 58.100 0.249 0.000 1.100 61 Y CB 1.591 40.136 38.460 0.142 0.000 1.281 61 Y HN 0.420 nan 8.280 nan 0.000 0.488 62 N N 2.670 121.638 118.700 0.446 0.000 2.415 62 N HA 0.191 4.934 4.740 0.005 0.000 0.246 62 N C -2.263 173.392 175.510 0.242 0.000 1.078 62 N CA -2.250 51.020 53.050 0.367 0.000 0.942 62 N CB 1.129 39.786 38.487 0.283 0.000 1.140 62 N HN 0.273 nan 8.380 nan 0.000 0.501 63 P HA -0.258 nan 4.420 nan 0.000 0.219 63 P C 1.314 178.676 177.300 0.104 0.000 1.159 63 P CA 1.688 64.873 63.100 0.142 0.000 0.944 63 P CB 0.056 31.828 31.700 0.120 0.000 0.792 64 S N -2.006 113.756 115.700 0.102 0.000 2.461 64 S HA -0.126 4.347 4.470 0.005 0.000 0.246 64 S C 1.354 175.992 174.600 0.062 0.000 1.007 64 S CA 1.040 59.286 58.200 0.077 0.000 0.976 64 S CB -0.760 62.489 63.200 0.082 0.000 0.763 64 S HN 0.024 nan 8.310 nan 0.000 0.508 65 L N -0.071 121.193 121.223 0.068 0.000 3.086 65 L HA 0.323 4.666 4.340 0.005 0.000 0.274 65 L C 0.869 177.734 176.870 -0.009 0.000 1.184 65 L CA -0.253 54.608 54.840 0.036 0.000 1.002 65 L CB 0.020 42.109 42.059 0.050 0.000 1.383 65 L HN 0.259 nan 8.230 nan 0.000 0.582 66 Q N 1.046 120.846 119.800 -0.000 0.000 2.651 66 Q HA -0.001 4.342 4.340 0.005 0.000 0.224 66 Q C 0.918 176.849 176.000 -0.114 0.000 1.094 66 Q CA 1.019 56.763 55.803 -0.098 0.000 1.018 66 Q CB 0.636 29.374 28.738 0.001 0.000 1.292 66 Q HN 0.339 nan 8.270 nan 0.000 0.588 67 S N -0.106 115.488 115.700 -0.176 0.000 3.631 67 S HA -0.286 4.187 4.470 0.005 0.000 0.366 67 S C 0.186 174.727 174.600 -0.099 0.000 0.993 67 S CA 1.653 59.783 58.200 -0.116 0.000 1.167 67 S CB -1.106 62.059 63.200 -0.057 0.000 0.909 67 S HN 0.973 nan 8.310 nan 0.000 0.478 68 R N -1.544 118.875 120.500 -0.134 0.000 1.964 68 R HA 0.347 4.690 4.340 0.005 0.000 0.068 68 R C -0.494 175.731 176.300 -0.125 0.000 0.690 68 R CA 0.249 56.290 56.100 -0.098 0.000 2.117 68 R CB -0.061 30.203 30.300 -0.060 0.000 1.033 68 R HN 0.511 nan 8.270 nan 0.000 0.513 69 L N 1.401 122.504 121.223 -0.200 0.000 2.334 69 L HA 0.686 5.029 4.340 0.005 0.000 0.270 69 L C -0.712 175.965 176.870 -0.322 0.000 1.018 69 L CA -0.657 54.052 54.840 -0.217 0.000 0.811 69 L CB 2.215 44.163 42.059 -0.186 0.000 1.271 69 L HN 0.201 nan 8.230 nan 0.000 0.443 70 T N 0.011 114.484 114.554 -0.134 0.000 3.435 70 T HA 0.474 4.827 4.350 0.005 0.000 0.344 70 T C -1.006 173.782 174.700 0.146 0.000 1.211 70 T CA -0.521 61.571 62.100 -0.013 0.000 1.104 70 T CB 1.490 70.334 68.868 -0.040 0.000 1.196 70 T HN 0.265 nan 8.240 nan 0.000 0.471 71 I N 3.417 124.181 120.570 0.323 0.000 2.569 71 I HA 0.782 4.955 4.170 0.005 0.000 0.296 71 I C -0.379 175.836 176.117 0.163 0.000 1.028 71 I CA -0.109 61.333 61.300 0.236 0.000 1.082 71 I CB 2.074 40.227 38.000 0.255 0.000 1.264 71 I HN 1.174 nan 8.210 nan 0.000 0.429 72 T N 3.979 118.611 114.554 0.130 0.000 2.932 72 T HA 0.560 4.912 4.350 0.005 0.000 0.318 72 T C -0.985 173.781 174.700 0.110 0.000 1.265 72 T CA -1.008 61.152 62.100 0.100 0.000 1.036 72 T CB 2.131 71.044 68.868 0.075 0.000 1.209 72 T HN 0.681 nan 8.240 nan 0.000 0.484 73 K N 0.566 121.022 120.400 0.092 0.000 2.259 73 K HA 0.767 5.090 4.320 0.005 0.000 0.249 73 K C -1.616 175.042 176.600 0.096 0.000 0.942 73 K CA -0.822 55.533 56.287 0.114 0.000 0.816 73 K CB 2.186 34.748 32.500 0.102 0.000 1.155 73 K HN 0.558 nan 8.250 nan 0.000 0.428 74 D N 1.518 121.981 120.400 0.105 0.000 2.408 74 D HA 0.309 4.952 4.640 0.005 0.000 0.261 74 D C 0.560 176.897 176.300 0.061 0.000 1.190 74 D CA -0.411 53.627 54.000 0.062 0.000 0.910 74 D CB 1.299 42.119 40.800 0.034 0.000 1.097 74 D HN 0.690 nan 8.370 nan 0.000 0.522 75 A N 2.052 124.917 122.820 0.074 0.000 1.978 75 A HA -0.155 4.168 4.320 0.005 0.000 0.220 75 A C 2.215 179.804 177.584 0.008 0.000 1.170 75 A CA 1.357 53.440 52.037 0.077 0.000 0.636 75 A CB -0.297 18.753 19.000 0.084 0.000 0.810 75 A HN 0.512 nan 8.150 nan 0.000 0.448 76 S N -0.387 115.313 115.700 -0.001 0.000 2.359 76 S HA -0.169 4.304 4.470 0.005 0.000 0.222 76 S C 1.784 176.344 174.600 -0.066 0.000 1.038 76 S CA 1.852 60.037 58.200 -0.025 0.000 1.051 76 S CB -0.208 62.983 63.200 -0.015 0.000 0.944 76 S HN 0.683 nan 8.310 nan 0.000 0.433 77 K N 0.412 120.767 120.400 -0.076 0.000 2.404 77 K HA 0.161 4.484 4.320 0.005 0.000 0.194 77 K C -0.333 176.121 176.600 -0.243 0.000 1.023 77 K CA 0.021 56.234 56.287 -0.123 0.000 1.094 77 K CB 0.275 32.726 32.500 -0.082 0.000 0.841 77 K HN 0.121 nan 8.250 nan 0.000 0.523 78 K N 1.591 121.801 120.400 -0.318 0.000 3.244 78 K HA -0.202 4.121 4.320 0.005 0.000 0.270 78 K C -0.836 175.259 176.600 -0.842 0.000 1.016 78 K CA 0.952 56.736 56.287 -0.839 0.000 0.754 78 K CB -1.952 29.957 32.500 -0.986 0.000 1.326 78 K HN 0.623 nan 8.250 nan 0.000 0.465 79 Q N -1.757 117.922 119.800 -0.202 0.000 2.331 79 Q HA 0.498 4.841 4.340 0.005 0.000 0.249 79 Q C -0.971 175.150 176.000 0.201 0.000 0.913 79 Q CA -0.870 54.953 55.803 0.033 0.000 0.874 79 Q CB 1.982 30.707 28.738 -0.022 0.000 1.384 79 Q HN 0.028 nan 8.270 nan 0.000 0.427 80 V N 3.361 123.468 119.914 0.322 0.000 2.607 80 V HA 0.552 4.675 4.120 0.005 0.000 0.289 80 V C -0.697 175.611 176.094 0.356 0.000 1.053 80 V CA -0.183 62.298 62.300 0.301 0.000 0.996 80 V CB 1.564 33.549 31.823 0.270 0.000 0.995 80 V HN 0.734 nan 8.190 nan 0.000 0.476 81 V N 7.218 127.288 119.914 0.259 0.000 2.555 81 V HA 0.526 4.649 4.120 0.005 0.000 0.302 81 V C -0.473 175.641 176.094 0.033 0.000 1.038 81 V CA -0.760 61.625 62.300 0.142 0.000 0.887 81 V CB 1.733 33.589 31.823 0.055 0.000 0.991 81 V HN 0.734 nan 8.190 nan 0.000 0.434 82 L N 3.854 124.922 121.223 -0.257 0.000 2.362 82 L HA 0.771 5.114 4.340 0.005 0.000 0.271 82 L C -0.530 176.139 176.870 -0.335 0.000 1.002 82 L CA 0.097 54.686 54.840 -0.417 0.000 0.818 82 L CB 2.262 43.642 42.059 -1.131 0.000 1.298 82 L HN 0.743 nan 8.230 nan 0.000 0.420 83 T N 5.882 120.307 114.554 -0.215 0.000 2.841 83 T HA 0.499 4.852 4.350 0.005 0.000 0.285 83 T C -0.679 173.924 174.700 -0.162 0.000 0.991 83 T CA -0.353 61.640 62.100 -0.179 0.000 0.966 83 T CB 1.580 70.380 68.868 -0.113 0.000 0.962 83 T HN 0.505 nan 8.240 nan 0.000 0.438 84 L N 3.051 124.172 121.223 -0.170 0.000 2.376 84 L HA 0.661 5.004 4.340 0.005 0.000 0.275 84 L C -0.159 176.649 176.870 -0.104 0.000 0.987 84 L CA -0.382 54.381 54.840 -0.128 0.000 0.828 84 L CB 1.925 43.903 42.059 -0.134 0.000 1.249 84 L HN 0.653 nan 8.230 nan 0.000 0.409 85 T N 2.107 116.613 114.554 -0.080 0.000 2.952 85 T HA 0.366 4.719 4.350 0.005 0.000 0.286 85 T C 0.273 174.946 174.700 -0.046 0.000 1.024 85 T CA -0.055 62.007 62.100 -0.064 0.000 1.029 85 T CB 0.863 69.696 68.868 -0.059 0.000 1.094 85 T HN 0.808 nan 8.240 nan 0.000 0.515 86 N N 0.602 119.279 118.700 -0.038 0.000 2.776 86 N HA -0.127 4.616 4.740 0.005 0.000 0.249 86 N C -0.310 175.189 175.510 -0.018 0.000 1.111 86 N CA 0.402 53.437 53.050 -0.025 0.000 0.711 86 N CB -1.944 36.531 38.487 -0.020 0.000 1.065 86 N HN 0.620 nan 8.380 nan 0.000 0.556 87 L N -0.266 120.942 121.223 -0.025 0.000 2.640 87 L HA -0.094 4.249 4.340 0.005 0.000 0.300 87 L C 0.810 177.681 176.870 0.002 0.000 1.259 87 L CA 1.219 56.051 54.840 -0.014 0.000 0.879 87 L CB 0.144 42.187 42.059 -0.028 0.000 1.125 87 L HN 0.290 nan 8.230 nan 0.000 0.507 88 D N 2.882 123.293 120.400 0.019 0.000 2.581 88 D HA 0.321 4.963 4.640 0.005 0.000 0.232 88 D C -2.111 174.213 176.300 0.040 0.000 1.143 88 D CA -1.834 52.181 54.000 0.025 0.000 0.881 88 D CB 2.469 43.286 40.800 0.027 0.000 1.500 88 D HN 0.016 nan 8.370 nan 0.000 0.458 89 P HA -0.094 nan 4.420 nan 0.000 0.217 89 P C 1.452 178.793 177.300 0.069 0.000 1.150 89 P CA 1.181 64.315 63.100 0.056 0.000 0.832 89 P CB 0.184 31.915 31.700 0.052 0.000 0.787 90 V N -2.510 117.439 119.914 0.057 0.000 2.828 90 V HA -0.192 3.931 4.120 0.005 0.000 0.260 90 V C 1.254 177.393 176.094 0.074 0.000 1.101 90 V CA 1.933 64.267 62.300 0.057 0.000 1.123 90 V CB -1.516 30.334 31.823 0.045 0.000 0.704 90 V HN 0.059 nan 8.190 nan 0.000 0.493 91 D N 0.215 120.671 120.400 0.093 0.000 2.340 91 D HA 0.072 4.715 4.640 0.005 0.000 0.220 91 D C 0.852 177.279 176.300 0.213 0.000 1.039 91 D CA 0.438 54.528 54.000 0.149 0.000 0.866 91 D CB -0.051 40.834 40.800 0.141 0.000 0.913 91 D HN 0.510 nan 8.370 nan 0.000 0.523 92 T N 1.087 115.735 114.554 0.156 0.000 2.916 92 T HA 0.499 4.852 4.350 0.005 0.000 0.303 92 T C 0.346 175.135 174.700 0.148 0.000 1.025 92 T CA -0.076 62.131 62.100 0.177 0.000 1.142 92 T CB 1.354 70.314 68.868 0.154 0.000 0.947 92 T HN 0.199 nan 8.240 nan 0.000 0.544 93 A N 2.314 125.238 122.820 0.174 0.000 2.437 93 A HA 0.534 4.857 4.320 0.005 0.000 0.296 93 A C -0.465 177.145 177.584 0.043 0.000 0.974 93 A CA -1.081 50.968 52.037 0.020 0.000 0.592 93 A CB 0.225 19.101 19.000 -0.206 0.000 1.405 93 A HN 0.622 nan 8.150 nan 0.000 0.478 94 T N 1.252 115.776 114.554 -0.050 0.000 2.806 94 T HA 0.595 4.948 4.350 0.005 0.000 0.290 94 T C -1.257 173.355 174.700 -0.148 0.000 0.966 94 T CA 0.504 62.577 62.100 -0.045 0.000 1.060 94 T CB 0.099 68.906 68.868 -0.101 0.000 0.927 94 T HN 0.362 nan 8.240 nan 0.000 0.485 95 Y N 2.338 122.619 120.300 -0.031 0.000 2.328 95 Y HA 0.479 5.032 4.550 0.005 0.000 0.337 95 Y C -0.392 175.612 175.900 0.173 0.000 0.966 95 Y CA -1.061 57.140 58.100 0.167 0.000 1.136 95 Y CB 0.737 39.324 38.460 0.211 0.000 1.170 95 Y HN 0.581 nan 8.280 nan 0.000 0.470 96 Y N 1.796 122.328 120.300 0.386 0.000 2.487 96 Y HA 0.624 5.177 4.550 0.004 0.000 0.337 96 Y C 0.220 176.043 175.900 -0.127 0.000 1.076 96 Y CA -1.300 56.928 58.100 0.212 0.000 1.115 96 Y CB 1.408 40.071 38.460 0.339 0.000 1.235 96 Y HN 0.670 nan 8.280 nan 0.000 0.468 97 c N 0.410 118.838 118.600 -0.288 0.000 2.614 97 c HA 1.042 5.615 4.570 0.005 0.000 0.320 97 c C -0.331 173.443 174.090 -0.527 0.000 1.200 97 c CA -0.906 54.954 56.329 -0.782 0.000 1.700 97 c CB 0.616 42.309 42.510 -1.362 0.000 2.275 97 c HN 1.076 nan 8.230 nan 0.000 0.492 98 A N 2.186 124.645 122.820 -0.603 0.000 2.606 98 A HA 0.893 5.216 4.320 0.005 0.000 0.293 98 A C -1.123 176.308 177.584 -0.255 0.000 1.082 98 A CA -0.563 51.131 52.037 -0.571 0.000 0.685 98 A CB 1.495 19.651 19.000 -1.406 0.000 1.284 98 A HN 1.056 nan 8.150 nan 0.000 0.408 99 R N 1.145 121.531 120.500 -0.189 0.000 2.387 99 R HA 0.558 4.901 4.340 0.005 0.000 0.314 99 R C -0.756 175.448 176.300 -0.160 0.000 0.958 99 R CA 0.185 56.139 56.100 -0.244 0.000 0.846 99 R CB 1.270 31.235 30.300 -0.559 0.000 1.147 99 R HN 0.930 nan 8.270 nan 0.000 0.447 100 T N 0.592 115.025 114.554 -0.201 0.000 2.728 100 T HA 0.154 4.507 4.350 0.005 0.000 0.296 100 T C 0.413 174.967 174.700 -0.245 0.000 0.940 100 T CA -0.698 61.254 62.100 -0.246 0.000 1.013 100 T CB 1.044 69.724 68.868 -0.313 0.000 0.912 100 T HN 0.486 nan 8.240 nan 0.000 0.484 101 S N 2.484 118.071 115.700 -0.189 0.000 3.812 101 S HA 0.638 5.111 4.470 0.005 0.000 0.195 101 S C 0.962 175.467 174.600 -0.158 0.000 1.460 101 S CA -0.271 57.831 58.200 -0.162 0.000 1.052 101 S CB -0.854 62.334 63.200 -0.020 0.000 1.385 101 S HN 1.669 nan 8.310 nan 0.000 0.490 102 G N 1.132 109.793 108.800 -0.232 0.000 2.250 102 G HA2 -0.028 3.935 3.960 0.005 0.000 0.252 102 G HA3 -0.028 3.935 3.960 0.005 0.000 0.252 102 G C -0.516 174.204 174.900 -0.300 0.000 1.325 102 G CA -0.539 44.423 45.100 -0.230 0.000 1.091 102 G HN 0.414 nan 8.290 nan 0.000 0.476 103 W N -0.234 121.048 121.300 -0.029 0.000 2.735 103 W HA 0.316 4.979 4.660 0.005 0.000 0.264 103 W C 1.880 178.370 176.519 -0.049 0.000 1.233 103 W CA 1.130 58.472 57.345 -0.006 0.000 1.408 103 W CB 0.619 30.082 29.460 0.004 0.000 1.038 103 W HN 0.428 nan 8.180 nan 0.000 0.603 104 D N -0.534 119.960 120.400 0.157 0.000 2.431 104 D HA 0.133 4.776 4.640 0.005 0.000 0.227 104 D C 0.651 176.937 176.300 -0.024 0.000 1.030 104 D CA 0.485 54.519 54.000 0.058 0.000 0.897 104 D CB 0.130 40.962 40.800 0.054 0.000 1.058 104 D HN -0.073 nan 8.370 nan 0.000 0.500 105 I N 2.820 123.363 120.570 -0.045 0.000 2.372 105 I HA 0.002 4.175 4.170 0.005 0.000 0.298 105 I C 0.409 176.432 176.117 -0.156 0.000 1.137 105 I CA 0.132 61.380 61.300 -0.087 0.000 1.314 105 I CB 0.169 38.118 38.000 -0.085 0.000 1.444 105 I HN -0.241 nan 8.210 nan 0.000 0.541 106 E N 5.758 125.852 120.200 -0.177 0.000 2.331 106 E HA 0.146 4.498 4.350 0.005 0.000 0.272 106 E C -0.088 176.391 176.600 -0.202 0.000 1.036 106 E CA -0.656 55.534 56.400 -0.350 0.000 0.864 106 E CB 0.772 30.263 29.700 -0.348 0.000 1.035 106 E HN 0.257 nan 8.360 nan 0.000 0.408 107 F N 1.035 120.922 119.950 -0.105 0.000 2.437 107 F HA -0.254 4.276 4.527 0.004 0.000 0.165 107 F C 1.527 177.280 175.800 -0.077 0.000 1.054 107 F CA 0.944 58.829 58.000 -0.192 0.000 0.808 107 F CB -1.235 37.624 39.000 -0.234 0.000 0.669 107 F HN 0.607 nan 8.300 nan 0.000 0.827 108 E N -0.416 119.735 120.200 -0.081 0.000 2.371 108 E HA -0.052 4.301 4.350 0.005 0.000 0.194 108 E C -0.250 176.081 176.600 -0.449 0.000 1.012 108 E CA 0.561 56.788 56.400 -0.290 0.000 0.860 108 E CB 0.284 29.664 29.700 -0.534 0.000 0.811 108 E HN 0.501 nan 8.360 nan 0.000 0.502 109 Y N -0.891 119.428 120.300 0.032 0.000 2.338 109 Y HA 0.349 4.901 4.550 0.004 0.000 0.333 109 Y C -1.038 174.832 175.900 -0.049 0.000 0.968 109 Y CA -1.043 57.082 58.100 0.042 0.000 1.123 109 Y CB 0.768 39.197 38.460 -0.053 0.000 1.165 109 Y HN -0.031 nan 8.280 nan 0.000 0.452 110 W N 1.499 122.882 121.300 0.139 0.000 2.627 110 W HA 0.681 5.344 4.660 0.005 0.000 0.339 110 W C 0.768 177.361 176.519 0.123 0.000 1.058 110 W CA -0.771 56.620 57.345 0.077 0.000 1.223 110 W CB 1.459 30.914 29.460 -0.008 0.000 1.389 110 W HN 0.697 nan 8.180 nan 0.000 0.541 111 G N 0.889 109.851 108.800 0.270 0.000 2.597 111 G HA2 0.084 4.047 3.960 0.005 0.000 0.194 111 G HA3 0.084 4.047 3.960 0.005 0.000 0.194 111 G C 0.180 175.278 174.900 0.330 0.000 1.625 111 G CA 0.619 45.858 45.100 0.232 0.000 1.050 111 G HN 0.410 nan 8.290 nan 0.000 0.531 112 Q N -1.583 118.381 119.800 0.274 0.000 2.081 112 Q HA 0.369 4.712 4.340 0.005 0.000 0.220 112 Q C 0.478 176.546 176.000 0.113 0.000 0.775 112 Q CA 0.974 56.931 55.803 0.256 0.000 0.983 112 Q CB 0.690 29.526 28.738 0.162 0.000 1.188 112 Q HN 1.480 nan 8.270 nan 0.000 0.458 113 G N -0.128 108.640 108.800 -0.053 0.000 2.781 113 G HA2 -0.043 3.920 3.960 0.005 0.000 0.683 113 G HA3 -0.043 3.920 3.960 0.005 0.000 0.683 113 G C -0.638 174.197 174.900 -0.108 0.000 1.390 113 G CA -0.204 44.647 45.100 -0.415 0.000 0.850 113 G HN 0.403 nan 8.290 nan 0.000 0.557 114 T N -0.077 114.439 114.554 -0.063 0.000 3.578 114 T HA 0.487 4.840 4.350 0.005 0.000 0.343 114 T C -0.460 174.285 174.700 0.076 0.000 1.126 114 T CA -0.241 61.880 62.100 0.035 0.000 1.092 114 T CB 0.780 69.696 68.868 0.080 0.000 1.160 114 T HN 1.267 nan 8.240 nan 0.000 0.469 115 L N 5.802 127.068 121.223 0.070 0.000 2.313 115 L HA 0.652 4.995 4.340 0.005 0.000 0.282 115 L C -0.634 176.311 176.870 0.125 0.000 1.092 115 L CA -0.426 54.482 54.840 0.113 0.000 0.831 115 L CB 0.767 42.889 42.059 0.105 0.000 1.159 115 L HN 0.483 nan 8.230 nan 0.000 0.442 116 V N 4.657 124.681 119.914 0.184 0.000 2.293 116 V HA 0.200 4.323 4.120 0.005 0.000 0.275 116 V C 0.259 176.432 176.094 0.132 0.000 1.021 116 V CA -0.421 61.949 62.300 0.118 0.000 0.815 116 V CB 1.468 33.313 31.823 0.037 0.000 1.025 116 V HN 0.784 nan 8.190 nan 0.000 0.448 117 T N 4.483 119.088 114.554 0.086 0.000 2.869 117 T HA 0.319 4.672 4.350 0.005 0.000 0.295 117 T C 0.157 174.881 174.700 0.040 0.000 0.987 117 T CA -0.078 62.069 62.100 0.078 0.000 1.109 117 T CB 1.420 70.300 68.868 0.020 0.000 0.932 117 T HN 0.294 nan 8.240 nan 0.000 0.518 118 V N 4.476 124.424 119.914 0.055 0.000 2.204 118 V HA 0.362 4.485 4.120 0.005 0.000 0.264 118 V C 0.135 176.238 176.094 0.015 0.000 1.106 118 V CA -0.577 61.740 62.300 0.029 0.000 0.947 118 V CB 0.029 31.880 31.823 0.047 0.000 1.164 118 V HN 1.024 nan 8.190 nan 0.000 0.461 119 S N 1.142 116.831 115.700 -0.017 0.000 2.521 119 S HA 0.380 4.852 4.470 0.005 0.000 0.295 119 S C 1.103 175.685 174.600 -0.030 0.000 1.098 119 S CA 0.088 58.271 58.200 -0.029 0.000 0.999 119 S CB 1.983 65.138 63.200 -0.074 0.000 1.034 119 S HN 0.636 nan 8.310 nan 0.000 0.483 120 S N 2.908 118.595 115.700 -0.020 0.000 2.419 120 S HA 0.109 4.582 4.470 0.005 0.000 0.233 120 S C 1.224 175.810 174.600 -0.024 0.000 1.016 120 S CA 0.393 58.581 58.200 -0.019 0.000 0.974 120 S CB -1.286 61.907 63.200 -0.012 0.000 0.786 120 S HN 1.284 nan 8.310 nan 0.000 0.492 121 G N 0.874 109.654 108.800 -0.032 0.000 2.750 121 G HA2 0.374 4.337 3.960 0.005 0.000 0.250 121 G HA3 0.374 4.337 3.960 0.005 0.000 0.250 121 G C -0.417 174.462 174.900 -0.034 0.000 1.230 121 G CA 0.027 45.106 45.100 -0.035 0.000 0.883 121 G HN 0.484 nan 8.290 nan 0.000 0.573 122 S N -1.289 114.395 115.700 -0.026 0.000 2.532 122 S HA 0.541 5.014 4.470 0.005 0.000 0.301 122 S C 0.557 175.154 174.600 -0.004 0.000 1.083 122 S CA 0.025 58.215 58.200 -0.016 0.000 1.025 122 S CB 1.171 64.366 63.200 -0.008 0.000 1.056 122 S HN 1.468 nan 8.310 nan 0.000 0.494 123 A N 3.778 126.603 122.820 0.008 0.000 3.157 123 A HA 0.289 4.612 4.320 0.005 0.000 0.290 123 A C 0.722 178.357 177.584 0.086 0.000 1.945 123 A CA 0.391 52.458 52.037 0.049 0.000 1.315 123 A CB -1.592 17.429 19.000 0.036 0.000 0.895 123 A HN 1.041 nan 8.150 nan 0.000 0.588 124 S N 0.988 116.740 115.700 0.087 0.000 2.578 124 S HA 0.786 5.259 4.470 0.005 0.000 0.283 124 S C 0.279 174.970 174.600 0.152 0.000 1.195 124 S CA -0.266 57.988 58.200 0.090 0.000 1.050 124 S CB 1.717 64.941 63.200 0.040 0.000 1.012 124 S HN 1.417 nan 8.310 nan 0.000 0.511 125 A N 2.568 125.478 122.820 0.150 0.000 2.257 125 A HA 0.784 5.107 4.320 0.005 0.000 0.289 125 A C -2.255 175.331 177.584 0.003 0.000 1.095 125 A CA -2.081 50.068 52.037 0.187 0.000 0.836 125 A CB -0.479 18.639 19.000 0.197 0.000 1.111 125 A HN 0.760 nan 8.150 nan 0.000 0.497 126 P HA 0.177 nan 4.420 nan 0.000 0.270 126 P C -0.373 176.884 177.300 -0.071 0.000 1.223 126 P CA 0.355 63.416 63.100 -0.066 0.000 0.785 126 P CB 0.652 32.209 31.700 -0.238 0.000 0.923 127 T N 0.583 115.091 114.554 -0.077 0.000 2.890 127 T HA 0.544 4.897 4.350 0.005 0.000 0.295 127 T C -0.424 174.026 174.700 -0.416 0.000 0.993 127 T CA -0.798 61.175 62.100 -0.212 0.000 0.979 127 T CB -0.050 68.738 68.868 -0.133 0.000 0.967 127 T HN 0.155 nan 8.240 nan 0.000 0.441 128 L N 4.137 125.058 121.223 -0.503 0.000 2.343 128 L HA 0.702 5.045 4.340 0.005 0.000 0.275 128 L C -0.717 175.653 176.870 -0.833 0.000 1.056 128 L CA -1.049 53.495 54.840 -0.492 0.000 0.804 128 L CB 1.015 42.929 42.059 -0.241 0.000 1.203 128 L HN 0.639 nan 8.230 nan 0.000 0.440 129 F N 1.695 121.684 119.950 0.065 0.000 2.569 129 F HA 0.465 4.995 4.527 0.005 0.000 0.312 129 F C -2.190 173.658 175.800 0.081 0.000 1.109 129 F CA -2.086 55.952 58.000 0.063 0.000 0.919 129 F CB 2.081 41.117 39.000 0.060 0.000 1.211 129 F HN 0.270 nan 8.300 nan 0.000 0.446 130 P HA 0.325 nan 4.420 nan 0.000 0.276 130 P C -1.167 176.246 177.300 0.189 0.000 1.244 130 P CA -0.328 62.892 63.100 0.201 0.000 0.801 130 P CB 1.926 33.724 31.700 0.163 0.000 1.006 131 L N 1.943 123.270 121.223 0.173 0.000 2.345 131 L HA 0.388 4.731 4.340 0.005 0.000 0.274 131 L C -0.047 176.874 176.870 0.086 0.000 0.999 131 L CA -0.997 53.912 54.840 0.114 0.000 0.849 131 L CB 1.973 44.092 42.059 0.099 0.000 1.220 131 L HN 0.135 nan 8.230 nan 0.000 0.422 132 V N 3.152 123.106 119.914 0.065 0.000 2.398 132 V HA 0.319 4.441 4.120 0.005 0.000 0.286 132 V C 0.467 176.575 176.094 0.023 0.000 1.026 132 V CA -0.152 62.177 62.300 0.048 0.000 0.868 132 V CB 2.039 33.895 31.823 0.055 0.000 0.982 132 V HN 0.771 nan 8.190 nan 0.000 0.443 133 S N 5.519 121.224 115.700 0.008 0.000 2.571 133 S HA -0.043 4.430 4.470 0.005 0.000 0.297 133 S C 0.921 175.522 174.600 0.002 0.000 1.234 133 S CA 0.228 58.426 58.200 -0.003 0.000 1.120 133 S CB -0.400 62.791 63.200 -0.014 0.000 0.923 133 S HN 1.097 nan 8.310 nan 0.000 0.504 134 C N 5.504 124.804 119.300 -0.000 0.000 2.379 134 C HA 0.315 4.778 4.460 0.005 0.000 0.346 134 C C 0.773 175.762 174.990 -0.002 0.000 1.305 134 C CA -0.677 58.341 59.018 0.001 0.000 1.657 134 C CB -2.390 25.350 27.740 -0.001 0.000 1.739 134 C HN 0.908 nan 8.230 nan 0.000 0.594 135 E N 2.180 122.378 120.200 -0.004 0.000 2.418 135 E HA 0.366 4.719 4.350 0.005 0.000 0.261 135 E C 0.247 176.845 176.600 -0.003 0.000 1.070 135 E CA 0.886 57.282 56.400 -0.006 0.000 0.931 135 E CB 0.296 29.991 29.700 -0.008 0.000 0.954 135 E HN 0.721 nan 8.360 nan 0.000 0.439 136 N N 0.740 119.438 118.700 -0.004 0.000 4.302 136 N HA -0.056 4.687 4.740 0.005 0.000 0.227 136 N C -1.235 174.273 175.510 -0.003 0.000 1.246 136 N CA 0.474 53.523 53.050 -0.002 0.000 0.734 136 N CB 0.095 38.581 38.487 -0.000 0.000 1.561 136 N HN 0.480 nan 8.380 nan 0.000 0.411 137 S N -0.334 115.364 115.700 -0.002 0.000 3.091 137 S HA -0.168 4.305 4.470 0.005 0.000 0.275 137 S C -0.650 173.948 174.600 -0.003 0.000 1.306 137 S CA 2.212 60.410 58.200 -0.003 0.000 1.083 137 S CB -1.418 61.780 63.200 -0.004 0.000 1.313 137 S HN 1.600 nan 8.310 nan 0.000 0.673 138 S N -0.591 115.108 115.700 -0.003 0.000 4.019 138 S HA 0.234 4.707 4.470 0.005 0.000 0.117 138 S C -2.023 172.575 174.600 -0.004 0.000 0.825 138 S CA 0.031 58.230 58.200 -0.003 0.000 0.799 138 S CB -0.384 62.814 63.200 -0.004 0.000 1.034 138 S HN 0.195 nan 8.310 nan 0.000 0.685 139 P HA 0.036 nan 4.420 nan 0.000 0.214 139 P C 0.780 178.077 177.300 -0.005 0.000 1.163 139 P CA 1.627 64.725 63.100 -0.003 0.000 0.883 139 P CB 0.015 31.714 31.700 -0.000 0.000 0.788 140 S N -2.482 113.216 115.700 -0.003 0.000 3.486 140 S HA -0.216 4.257 4.470 0.005 0.000 0.632 140 S C 1.563 176.161 174.600 -0.004 0.000 2.553 140 S CA 0.840 59.038 58.200 -0.004 0.000 2.974 140 S CB -2.030 61.167 63.200 -0.005 0.000 0.320 140 S HN 0.400 nan 8.310 nan 0.000 1.613 141 S N 1.107 116.804 115.700 -0.005 0.000 2.320 141 S HA -0.242 4.231 4.470 0.005 0.000 0.320 141 S C 0.947 175.543 174.600 -0.006 0.000 1.090 141 S CA 2.422 60.618 58.200 -0.006 0.000 1.631 141 S CB -1.750 61.444 63.200 -0.008 0.000 1.389 141 S HN 2.108 nan 8.310 nan 0.000 0.474 142 T N -2.355 112.193 114.554 -0.010 0.000 2.812 142 T HA 0.716 5.069 4.350 0.005 0.000 0.294 142 T C -0.734 173.955 174.700 -0.017 0.000 1.159 142 T CA -0.405 61.688 62.100 -0.012 0.000 1.008 142 T CB 1.612 70.470 68.868 -0.016 0.000 1.289 142 T HN 0.710 nan 8.240 nan 0.000 0.514 143 V N 0.119 120.021 119.914 -0.020 0.000 2.612 143 V HA 0.854 4.977 4.120 0.005 0.000 0.301 143 V C -0.341 175.724 176.094 -0.049 0.000 1.046 143 V CA -0.449 61.836 62.300 -0.025 0.000 0.946 143 V CB 0.958 32.773 31.823 -0.012 0.000 1.003 143 V HN 1.468 nan 8.190 nan 0.000 0.459 144 A N 5.164 127.951 122.820 -0.054 0.000 2.386 144 A HA 0.876 5.199 4.320 0.005 0.000 0.311 144 A C -1.035 176.496 177.584 -0.089 0.000 1.068 144 A CA -0.416 51.567 52.037 -0.089 0.000 0.743 144 A CB 1.927 20.878 19.000 -0.081 0.000 1.258 144 A HN 1.564 nan 8.150 nan 0.000 0.429 145 V N 1.188 121.013 119.914 -0.148 0.000 3.007 145 V HA 0.929 5.052 4.120 0.005 0.000 0.311 145 V C 0.249 176.238 176.094 -0.175 0.000 1.120 145 V CA 0.500 62.737 62.300 -0.104 0.000 0.980 145 V CB 2.227 34.022 31.823 -0.047 0.000 1.033 145 V HN 1.600 nan 8.190 nan 0.000 0.429 146 G N 1.557 110.357 108.800 0.000 0.000 3.262 146 G HA2 0.687 4.650 3.960 0.005 0.000 0.229 146 G HA3 0.687 4.650 3.960 0.005 0.000 0.229 146 G C -1.153 174.016 174.900 0.447 0.000 1.280 146 G CA -0.092 45.072 45.100 0.105 0.000 0.951 146 G HN 1.465 nan 8.290 nan 0.000 0.589 147 c N -0.137 118.698 118.600 0.391 0.000 3.135 147 c HA 0.470 5.043 4.570 0.005 0.000 0.428 147 c C -1.007 173.250 174.090 0.279 0.000 0.972 147 c CA -0.797 55.743 56.329 0.352 0.000 1.218 147 c CB 0.148 42.868 42.510 0.350 0.000 1.595 147 c HN 0.774 nan 8.230 nan 0.000 0.576 148 L N 6.386 127.770 121.223 0.269 0.000 2.475 148 L HA 0.547 4.890 4.340 0.005 0.000 0.253 148 L C 0.844 177.901 176.870 0.312 0.000 1.137 148 L CA 0.066 55.078 54.840 0.288 0.000 1.058 148 L CB 0.541 42.772 42.059 0.287 0.000 1.382 148 L HN 1.009 nan 8.230 nan 0.000 0.416 149 A N 4.048 127.079 122.820 0.351 0.000 2.513 149 A HA 0.103 4.426 4.320 0.005 0.000 0.274 149 A C 0.155 177.963 177.584 0.374 0.000 1.115 149 A CA 0.306 52.493 52.037 0.251 0.000 0.792 149 A CB -0.002 19.079 19.000 0.135 0.000 1.053 149 A HN 0.828 nan 8.150 nan 0.000 0.515 150 Q N 1.694 121.668 119.800 0.291 0.000 2.240 150 Q HA 0.400 4.743 4.340 0.005 0.000 0.260 150 Q C -0.716 175.435 176.000 0.251 0.000 1.018 150 Q CA -0.620 55.368 55.803 0.308 0.000 0.898 150 Q CB 1.000 29.952 28.738 0.357 0.000 1.301 150 Q HN 0.698 nan 8.270 nan 0.000 0.469 151 D N 1.637 122.106 120.400 0.116 0.000 2.980 151 D HA -0.213 4.430 4.640 0.005 0.000 0.218 151 D C -1.221 175.094 176.300 0.025 0.000 1.225 151 D CA 1.255 55.264 54.000 0.015 0.000 0.804 151 D CB -1.029 39.803 40.800 0.053 0.000 0.906 151 D HN 0.384 nan 8.370 nan 0.000 0.396 152 F N -1.075 118.819 119.950 -0.092 0.000 2.654 152 F HA 0.862 5.392 4.527 0.005 0.000 0.334 152 F C -0.900 174.758 175.800 -0.236 0.000 1.078 152 F CA -1.436 56.417 58.000 -0.245 0.000 0.986 152 F CB 1.539 40.245 39.000 -0.490 0.000 1.362 152 F HN -0.000 nan 8.300 nan 0.000 0.498 153 L N 2.010 123.228 121.223 -0.007 0.000 3.206 153 L HA 0.337 4.680 4.340 0.005 0.000 0.260 153 L C -3.064 173.931 176.870 0.208 0.000 0.959 153 L CA -1.337 53.454 54.840 -0.082 0.000 1.061 153 L CB 2.287 44.219 42.059 -0.211 0.000 1.760 153 L HN 0.583 nan 8.230 nan 0.000 0.495 154 P HA 0.130 nan 4.420 nan 0.000 0.276 154 P C -0.705 176.774 177.300 0.299 0.000 1.261 154 P CA -0.254 62.908 63.100 0.103 0.000 0.800 154 P CB 0.729 32.487 31.700 0.097 0.000 1.066 155 D N 0.458 121.024 120.400 0.276 0.000 2.356 155 D HA 0.171 4.814 4.640 0.005 0.000 0.272 155 D C -0.569 175.989 176.300 0.430 0.000 1.337 155 D CA 0.660 55.034 54.000 0.623 0.000 0.970 155 D CB -0.785 40.457 40.800 0.737 0.000 1.092 155 D HN 0.270 nan 8.370 nan 0.000 0.516 156 S N 3.519 119.450 115.700 0.386 0.000 2.828 156 S HA 0.273 4.746 4.470 0.005 0.000 0.149 156 S C -0.401 174.247 174.600 0.080 0.000 0.924 156 S CA -0.846 57.476 58.200 0.204 0.000 1.044 156 S CB -0.919 62.383 63.200 0.170 0.000 1.595 156 S HN 0.358 nan 8.310 nan 0.000 0.454 157 I N 0.992 121.520 120.570 -0.070 0.000 3.067 157 I HA 0.768 4.941 4.170 0.005 0.000 0.312 157 I C -0.167 175.851 176.117 -0.164 0.000 1.073 157 I CA -0.893 60.253 61.300 -0.257 0.000 1.016 157 I CB 2.516 40.148 38.000 -0.615 0.000 1.227 157 I HN 0.351 nan 8.210 nan 0.000 0.456 158 T N 1.721 116.110 114.554 -0.276 0.000 2.900 158 T HA 0.607 4.960 4.350 0.005 0.000 0.303 158 T C -1.214 173.307 174.700 -0.297 0.000 1.142 158 T CA -0.479 61.543 62.100 -0.131 0.000 1.007 158 T CB 1.708 70.533 68.868 -0.070 0.000 1.156 158 T HN 0.181 nan 8.240 nan 0.000 0.490 159 F N 1.633 121.567 119.950 -0.026 0.000 2.551 159 F HA 0.679 5.209 4.527 0.004 0.000 0.316 159 F C 0.271 176.058 175.800 -0.021 0.000 1.089 159 F CA -0.566 57.402 58.000 -0.054 0.000 0.915 159 F CB 2.308 41.345 39.000 0.060 0.000 1.186 159 F HN 0.590 nan 8.300 nan 0.000 0.456 160 S N 0.643 116.384 115.700 0.068 0.000 2.572 160 S HA 0.611 5.084 4.470 0.005 0.000 0.274 160 S C -1.894 172.661 174.600 -0.075 0.000 1.150 160 S CA -0.878 57.364 58.200 0.070 0.000 0.944 160 S CB 0.916 64.121 63.200 0.008 0.000 1.071 160 S HN 0.525 nan 8.310 nan 0.000 0.479 161 W N 1.801 123.113 121.300 0.021 0.000 2.587 161 W HA 0.649 5.311 4.660 0.004 0.000 0.324 161 W C 0.197 176.677 176.519 -0.064 0.000 1.040 161 W CA -0.475 56.849 57.345 -0.036 0.000 1.222 161 W CB 1.718 31.132 29.460 -0.078 0.000 1.381 161 W HN 0.538 nan 8.180 nan 0.000 0.483 162 K N 1.962 122.415 120.400 0.088 0.000 2.385 162 K HA 0.494 4.817 4.320 0.005 0.000 0.248 162 K C -0.968 175.652 176.600 0.034 0.000 0.955 162 K CA -1.101 55.231 56.287 0.075 0.000 0.816 162 K CB 2.336 34.865 32.500 0.049 0.000 1.250 162 K HN 0.314 nan 8.250 nan 0.000 0.434 163 Y N 1.049 121.387 120.300 0.063 0.000 2.356 163 Y HA 0.088 4.640 4.550 0.004 0.000 0.341 163 Y C 1.866 177.786 175.900 0.034 0.000 1.343 163 Y CA 0.043 58.176 58.100 0.056 0.000 1.570 163 Y CB 0.608 39.106 38.460 0.062 0.000 1.558 163 Y HN 0.547 nan 8.280 nan 0.000 0.557 164 K N 0.504 121.088 120.400 0.306 0.000 2.007 164 K HA -0.156 4.167 4.320 0.005 0.000 0.206 164 K C 0.729 177.432 176.600 0.171 0.000 1.047 164 K CA 1.465 57.896 56.287 0.240 0.000 0.937 164 K CB -0.387 32.288 32.500 0.292 0.000 0.718 164 K HN 0.812 nan 8.250 nan 0.000 0.438 165 N N 1.424 120.211 118.700 0.145 0.000 2.585 165 N HA -0.126 4.617 4.740 0.005 0.000 0.213 165 N C -0.301 175.257 175.510 0.080 0.000 1.385 165 N CA 0.454 53.543 53.050 0.066 0.000 0.871 165 N CB -0.797 37.680 38.487 -0.017 0.000 1.154 165 N HN 0.188 nan 8.380 nan 0.000 0.474 166 N N -0.873 117.900 118.700 0.123 0.000 2.691 166 N HA -0.281 4.462 4.740 0.005 0.000 0.257 166 N C -0.768 174.815 175.510 0.121 0.000 0.966 166 N CA 0.862 53.981 53.050 0.115 0.000 0.810 166 N CB -0.744 37.784 38.487 0.069 0.000 0.932 166 N HN 0.488 nan 8.380 nan 0.000 0.546 167 S N -0.584 115.224 115.700 0.180 0.000 2.337 167 S HA 0.427 4.900 4.470 0.005 0.000 0.258 167 S C -0.146 174.599 174.600 0.241 0.000 1.178 167 S CA -0.402 57.898 58.200 0.167 0.000 1.023 167 S CB 0.427 63.684 63.200 0.095 0.000 1.136 167 S HN 0.417 nan 8.310 nan 0.000 0.458 168 D N -0.693 119.865 120.400 0.263 0.000 2.547 168 D HA 0.617 5.260 4.640 0.005 0.000 0.231 168 D C -0.865 175.597 176.300 0.269 0.000 1.099 168 D CA -0.457 53.675 54.000 0.220 0.000 0.901 168 D CB 1.275 42.159 40.800 0.139 0.000 1.478 168 D HN 0.248 nan 8.370 nan 0.000 0.471 169 I N -0.122 120.548 120.570 0.166 0.000 2.910 169 I HA 0.395 4.568 4.170 0.005 0.000 0.310 169 I C -0.284 175.874 176.117 0.069 0.000 1.043 169 I CA -0.926 60.429 61.300 0.092 0.000 1.053 169 I CB 1.993 39.939 38.000 -0.090 0.000 1.242 169 I HN 0.166 nan 8.210 nan 0.000 0.452 170 S N 1.559 117.271 115.700 0.020 0.000 2.665 170 S HA 0.147 4.620 4.470 0.005 0.000 0.230 170 S C 0.774 175.329 174.600 -0.074 0.000 1.326 170 S CA -0.574 57.624 58.200 -0.003 0.000 1.055 170 S CB 0.501 63.706 63.200 0.010 0.000 1.178 170 S HN 0.801 nan 8.310 nan 0.000 0.489 171 S N 1.688 117.334 115.700 -0.090 0.000 2.370 171 S HA -0.016 4.457 4.470 0.005 0.000 0.214 171 S C 1.349 175.881 174.600 -0.115 0.000 1.033 171 S CA 0.906 58.996 58.200 -0.183 0.000 0.941 171 S CB -0.777 62.271 63.200 -0.253 0.000 0.886 171 S HN 0.494 nan 8.310 nan 0.000 0.521 172 T N 0.954 115.476 114.554 -0.053 0.000 9.749 172 T HA -0.163 4.190 4.350 0.005 0.000 0.394 172 T C 0.141 174.767 174.700 -0.124 0.000 1.620 172 T CA 1.729 63.793 62.100 -0.060 0.000 2.556 172 T CB -1.139 67.692 68.868 -0.062 0.000 2.856 172 T HN 0.363 nan 8.240 nan 0.000 1.165 173 R N 2.306 122.717 120.500 -0.147 0.000 2.612 173 R HA 0.520 4.863 4.340 0.005 0.000 0.273 173 R C 0.555 176.718 176.300 -0.229 0.000 1.376 173 R CA -0.031 55.936 56.100 -0.221 0.000 1.171 173 R CB -0.023 30.233 30.300 -0.073 0.000 1.151 173 R HN 0.528 nan 8.270 nan 0.000 0.560 174 G N 2.674 111.257 108.800 -0.362 0.000 2.644 174 G HA2 0.518 4.481 3.960 0.005 0.000 0.300 174 G HA3 0.518 4.481 3.960 0.005 0.000 0.300 174 G C -0.935 173.741 174.900 -0.375 0.000 1.395 174 G CA -0.400 44.568 45.100 -0.219 0.000 0.964 174 G HN 0.223 nan 8.290 nan 0.000 0.511 175 F N 2.819 122.760 119.950 -0.015 0.000 2.399 175 F HA 0.467 4.998 4.527 0.007 0.000 0.334 175 F C -1.219 174.620 175.800 0.065 0.000 1.097 175 F CA -2.265 55.746 58.000 0.018 0.000 1.076 175 F CB 1.244 40.247 39.000 0.005 0.000 1.162 175 F HN 0.256 nan 8.300 nan 0.000 0.495 176 P HA 0.066 nan 4.420 nan 0.000 0.271 176 P C -0.696 176.713 177.300 0.183 0.000 1.238 176 P CA -0.241 62.950 63.100 0.151 0.000 0.794 176 P CB 0.483 32.238 31.700 0.092 0.000 0.959 177 S N -0.538 115.256 115.700 0.157 0.000 2.610 177 S HA 0.354 4.827 4.470 0.005 0.000 0.273 177 S C -0.063 174.514 174.600 -0.038 0.000 1.274 177 S CA -0.716 57.567 58.200 0.139 0.000 1.023 177 S CB 1.238 64.593 63.200 0.257 0.000 0.962 177 S HN 0.454 nan 8.310 nan 0.000 0.523 178 V N 3.727 123.606 119.914 -0.058 0.000 2.513 178 V HA 0.621 4.744 4.120 0.005 0.000 0.299 178 V C -0.893 175.059 176.094 -0.237 0.000 1.035 178 V CA -1.035 61.187 62.300 -0.131 0.000 0.889 178 V CB 1.490 33.285 31.823 -0.047 0.000 0.988 178 V HN 0.708 nan 8.190 nan 0.000 0.440 179 L N 6.930 127.964 121.223 -0.314 0.000 2.283 179 L HA 0.638 4.981 4.340 0.005 0.000 0.287 179 L C -0.181 176.669 176.870 -0.033 0.000 1.073 179 L CA 0.066 54.763 54.840 -0.239 0.000 0.822 179 L CB 0.562 42.448 42.059 -0.289 0.000 1.186 179 L HN 0.879 nan 8.230 nan 0.000 0.436 180 R N 4.095 124.612 120.500 0.028 0.000 2.439 180 R HA 0.610 4.953 4.340 0.005 0.000 0.310 180 R C 0.274 176.595 176.300 0.035 0.000 0.955 180 R CA 0.049 56.160 56.100 0.019 0.000 0.853 180 R CB 1.310 31.613 30.300 0.006 0.000 1.171 180 R HN 0.976 nan 8.270 nan 0.000 0.449 181 G N 3.053 111.870 108.800 0.027 0.000 2.144 181 G HA2 -0.163 3.799 3.960 0.005 0.000 0.251 181 G HA3 -0.163 3.799 3.960 0.005 0.000 0.251 181 G C 0.981 175.893 174.900 0.019 0.000 0.780 181 G CA 0.828 45.941 45.100 0.021 0.000 1.183 181 G HN 1.337 nan 8.290 nan 0.000 0.345 182 G N 0.366 109.187 108.800 0.035 0.000 2.300 182 G HA2 -0.363 3.599 3.960 0.005 0.000 0.267 182 G HA3 -0.363 3.599 3.960 0.005 0.000 0.267 182 G C 0.654 175.519 174.900 -0.059 0.000 0.980 182 G CA 1.490 46.591 45.100 0.003 0.000 0.635 182 G HN 0.985 nan 8.290 nan 0.000 0.552 183 K N -0.204 120.180 120.400 -0.027 0.000 2.318 183 K HA 0.520 4.843 4.320 0.005 0.000 0.249 183 K C -0.589 176.015 176.600 0.007 0.000 0.942 183 K CA -0.720 55.494 56.287 -0.122 0.000 0.808 183 K CB 1.514 33.948 32.500 -0.110 0.000 1.189 183 K HN 0.319 nan 8.250 nan 0.000 0.428 184 Y N 0.225 120.178 120.300 -0.577 0.000 2.323 184 Y HA 0.480 5.033 4.550 0.005 0.000 0.331 184 Y C 0.523 175.844 175.900 -0.966 0.000 1.092 184 Y CA -1.222 56.422 58.100 -0.760 0.000 1.150 184 Y CB 1.900 39.840 38.460 -0.866 0.000 1.200 184 Y HN 0.552 nan 8.280 nan 0.000 0.472 185 A N 2.219 124.932 122.820 -0.179 0.000 2.356 185 A HA 0.940 5.263 4.320 0.005 0.000 0.323 185 A C -1.103 176.663 177.584 0.302 0.000 1.119 185 A CA -0.489 51.614 52.037 0.110 0.000 0.790 185 A CB 1.322 20.378 19.000 0.093 0.000 1.273 185 A HN 0.782 nan 8.150 nan 0.000 0.452 186 A N 0.558 123.654 122.820 0.461 0.000 2.572 186 A HA 0.849 5.172 4.320 0.005 0.000 0.295 186 A C -0.412 177.378 177.584 0.344 0.000 1.072 186 A CA -0.442 51.852 52.037 0.429 0.000 0.691 186 A CB 1.335 20.687 19.000 0.586 0.000 1.291 186 A HN 0.909 nan 8.150 nan 0.000 0.404 187 T N 0.831 115.521 114.554 0.227 0.000 2.908 187 T HA 0.755 5.108 4.350 0.005 0.000 0.290 187 T C -0.436 174.254 174.700 -0.017 0.000 1.034 187 T CA -0.452 61.705 62.100 0.095 0.000 1.010 187 T CB 1.565 70.398 68.868 -0.058 0.000 1.068 187 T HN 1.021 nan 8.240 nan 0.000 0.481 188 S N 1.457 117.056 115.700 -0.169 0.000 2.548 188 S HA 0.598 5.071 4.470 0.005 0.000 0.276 188 S C -1.240 173.376 174.600 0.026 0.000 1.129 188 S CA -0.749 57.302 58.200 -0.248 0.000 0.931 188 S CB 1.226 63.809 63.200 -1.029 0.000 1.068 188 S HN 0.848 nan 8.310 nan 0.000 0.480 189 Q N 2.131 121.918 119.800 -0.022 0.000 2.633 189 Q HA 0.903 5.246 4.340 0.005 0.000 0.292 189 Q C -1.519 174.192 176.000 -0.482 0.000 1.089 189 Q CA -1.008 54.675 55.803 -0.200 0.000 0.811 189 Q CB 2.004 30.711 28.738 -0.051 0.000 1.472 189 Q HN 0.687 nan 8.270 nan 0.000 0.464 190 V N 0.962 120.541 119.914 -0.559 0.000 3.000 190 V HA 0.479 4.602 4.120 0.005 0.000 0.300 190 V C -2.191 173.692 176.094 -0.351 0.000 1.251 190 V CA -0.788 61.168 62.300 -0.574 0.000 0.972 190 V CB 2.215 33.420 31.823 -1.029 0.000 1.065 190 V HN 0.759 nan 8.190 nan 0.000 0.431 191 L N 6.408 127.492 121.223 -0.232 0.000 2.317 191 L HA 0.710 5.053 4.340 0.005 0.000 0.281 191 L C -0.243 176.556 176.870 -0.117 0.000 1.024 191 L CA -0.360 54.394 54.840 -0.143 0.000 0.810 191 L CB 1.290 43.295 42.059 -0.091 0.000 1.240 191 L HN 0.622 nan 8.230 nan 0.000 0.427 192 L N 4.238 125.414 121.223 -0.079 0.000 2.370 192 L HA 0.600 4.943 4.340 0.005 0.000 0.266 192 L C -2.337 174.530 176.870 -0.004 0.000 1.002 192 L CA -1.885 52.939 54.840 -0.027 0.000 0.818 192 L CB 2.429 44.479 42.059 -0.015 0.000 1.325 192 L HN 0.390 nan 8.230 nan 0.000 0.418 193 P HA 0.084 nan 4.420 nan 0.000 0.271 193 P C 0.257 177.567 177.300 0.017 0.000 1.220 193 P CA -0.036 63.074 63.100 0.015 0.000 0.768 193 P CB 1.458 33.171 31.700 0.022 0.000 0.848 194 S N 2.471 118.176 115.700 0.009 0.000 2.407 194 S HA -0.176 4.297 4.470 0.005 0.000 0.235 194 S C 1.799 176.409 174.600 0.016 0.000 1.036 194 S CA 1.223 59.429 58.200 0.010 0.000 1.013 194 S CB -0.407 62.796 63.200 0.005 0.000 0.820 194 S HN 0.511 nan 8.310 nan 0.000 0.476 195 K N 1.260 121.669 120.400 0.016 0.000 2.057 195 K HA -0.111 4.212 4.320 0.005 0.000 0.207 195 K C 1.444 178.057 176.600 0.023 0.000 1.049 195 K CA 1.521 57.818 56.287 0.016 0.000 0.931 195 K CB -0.613 31.895 32.500 0.013 0.000 0.714 195 K HN 0.289 nan 8.250 nan 0.000 0.440 196 D N 0.133 120.552 120.400 0.032 0.000 2.077 196 D HA -0.123 4.520 4.640 0.005 0.000 0.196 196 D C 2.036 178.367 176.300 0.052 0.000 0.986 196 D CA 0.964 54.990 54.000 0.044 0.000 0.829 196 D CB -0.466 40.373 40.800 0.066 0.000 0.983 196 D HN -0.092 nan 8.370 nan 0.000 0.453 197 V N 1.678 121.626 119.914 0.056 0.000 2.453 197 V HA -0.215 3.908 4.120 0.005 0.000 0.252 197 V C 1.663 177.782 176.094 0.042 0.000 1.068 197 V CA 1.466 63.799 62.300 0.056 0.000 1.070 197 V CB -0.768 31.082 31.823 0.044 0.000 0.664 197 V HN 0.363 nan 8.190 nan 0.000 0.461 198 M N -0.436 119.183 119.600 0.031 0.000 3.561 198 M HA 0.538 5.021 4.480 0.005 0.000 0.230 198 M C 0.085 176.399 176.300 0.023 0.000 1.387 198 M CA 0.458 55.773 55.300 0.024 0.000 1.570 198 M CB 0.677 33.288 32.600 0.018 0.000 1.057 198 M HN 0.201 nan 8.290 nan 0.000 0.607 199 Q N 1.350 121.166 119.800 0.028 0.000 1.885 199 Q HA 0.403 4.746 4.340 0.005 0.000 0.430 199 Q C 0.144 176.161 176.000 0.028 0.000 0.383 199 Q CA 0.540 56.357 55.803 0.024 0.000 0.994 199 Q CB -0.217 28.534 28.738 0.021 0.000 0.673 199 Q HN 0.793 nan 8.270 nan 0.000 0.256 200 G N 0.393 109.212 108.800 0.031 0.000 3.455 200 G HA2 -0.223 3.740 3.960 0.005 0.000 0.225 200 G HA3 -0.223 3.740 3.960 0.005 0.000 0.225 200 G C 0.574 175.498 174.900 0.040 0.000 1.138 200 G CA 0.729 45.850 45.100 0.035 0.000 0.883 200 G HN 0.422 nan 8.290 nan 0.000 0.527 201 T N 0.052 114.628 114.554 0.037 0.000 2.904 201 T HA -0.044 4.309 4.350 0.005 0.000 0.267 201 T C 1.022 175.752 174.700 0.049 0.000 1.059 201 T CA 1.018 63.138 62.100 0.033 0.000 1.137 201 T CB -0.561 68.321 68.868 0.023 0.000 0.879 201 T HN 0.641 nan 8.240 nan 0.000 0.467 202 D N 3.333 123.783 120.400 0.083 0.000 3.167 202 D HA -0.106 4.537 4.640 0.005 0.000 0.232 202 D C 1.071 177.441 176.300 0.117 0.000 1.231 202 D CA 0.341 54.426 54.000 0.141 0.000 0.845 202 D CB 0.324 41.240 40.800 0.195 0.000 1.157 202 D HN 0.644 nan 8.370 nan 0.000 0.576 203 E N 3.630 123.871 120.200 0.068 0.000 2.463 203 E HA -0.077 4.276 4.350 0.005 0.000 0.193 203 E C 0.143 176.818 176.600 0.126 0.000 1.041 203 E CA 0.109 56.527 56.400 0.030 0.000 0.879 203 E CB 0.130 29.791 29.700 -0.066 0.000 0.997 203 E HN 0.861 nan 8.360 nan 0.000 0.478 204 H N -2.961 116.157 119.070 0.081 0.000 2.876 204 H HA 0.512 5.071 4.556 0.005 0.000 0.284 204 H C -1.275 174.117 175.328 0.106 0.000 1.445 204 H CA -1.041 55.060 56.048 0.088 0.000 1.141 204 H CB 1.098 30.906 29.762 0.076 0.000 1.816 204 H HN -0.047 nan 8.280 nan 0.000 0.511 205 V N -0.454 119.488 119.914 0.046 0.000 3.130 205 V HA 0.772 4.895 4.120 0.005 0.000 0.310 205 V C -0.123 175.877 176.094 -0.157 0.000 1.158 205 V CA -0.497 61.768 62.300 -0.059 0.000 1.029 205 V CB 1.273 33.099 31.823 0.004 0.000 1.057 205 V HN 0.948 nan 8.190 nan 0.000 0.436 206 V N -0.833 118.990 119.914 -0.153 0.000 2.628 206 V HA 0.780 4.903 4.120 0.005 0.000 0.306 206 V C 0.028 175.945 176.094 -0.296 0.000 1.045 206 V CA -0.557 61.614 62.300 -0.216 0.000 0.905 206 V CB 1.125 32.804 31.823 -0.240 0.000 0.997 206 V HN 1.416 nan 8.190 nan 0.000 0.436 207 c N 5.004 123.305 118.600 -0.498 0.000 2.319 207 c HA 0.723 5.296 4.570 0.005 0.000 0.335 207 c C -0.007 173.757 174.090 -0.543 0.000 1.274 207 c CA -0.349 55.400 56.329 -0.966 0.000 1.806 207 c CB -0.155 41.800 42.510 -0.925 0.000 2.329 207 c HN 1.067 nan 8.230 nan 0.000 0.524 208 K N 5.171 125.259 120.400 -0.520 0.000 2.397 208 K HA 0.667 4.990 4.320 0.005 0.000 0.253 208 K C -0.967 175.416 176.600 -0.361 0.000 0.932 208 K CA -0.574 55.513 56.287 -0.333 0.000 0.795 208 K CB 1.977 34.338 32.500 -0.231 0.000 1.159 208 K HN 0.663 nan 8.250 nan 0.000 0.424 209 V N -0.309 119.374 119.914 -0.384 0.000 2.789 209 V HA 0.462 4.585 4.120 0.005 0.000 0.311 209 V C -1.004 174.892 176.094 -0.330 0.000 1.073 209 V CA -0.830 61.162 62.300 -0.514 0.000 0.921 209 V CB 1.878 33.250 31.823 -0.753 0.000 1.009 209 V HN 0.801 nan 8.190 nan 0.000 0.426 210 Q N 2.980 122.608 119.800 -0.287 0.000 2.571 210 Q HA 0.410 4.753 4.340 0.005 0.000 0.243 210 Q C -0.913 175.001 176.000 -0.143 0.000 1.055 210 Q CA -0.370 55.325 55.803 -0.180 0.000 0.815 210 Q CB 1.204 29.861 28.738 -0.135 0.000 1.151 210 Q HN 1.052 nan 8.270 nan 0.000 0.519 211 H N 3.120 122.045 119.070 -0.241 0.000 2.472 211 H HA 0.380 4.939 4.556 0.005 0.000 0.335 211 H C -2.294 172.959 175.328 -0.126 0.000 1.136 211 H CA -1.917 54.004 56.048 -0.211 0.000 1.264 211 H CB 1.683 31.289 29.762 -0.261 0.000 1.486 211 H HN 0.293 nan 8.280 nan 0.000 0.517 212 P HA 0.189 nan 4.420 nan 0.000 0.247 212 P C -1.039 175.919 177.300 -0.570 0.000 1.756 212 P CA 0.105 62.905 63.100 -0.500 0.000 1.117 212 P CB -0.230 31.261 31.700 -0.348 0.000 1.869 213 N N 0.627 119.140 118.700 -0.312 0.000 2.226 213 N HA 0.095 4.838 4.740 0.005 0.000 0.244 213 N C -0.271 175.242 175.510 0.004 0.000 1.449 213 N CA -0.174 52.820 53.050 -0.093 0.000 1.568 213 N CB 0.241 38.764 38.487 0.060 0.000 1.272 213 N HN 0.473 nan 8.380 nan 0.000 0.782 214 G N 0.781 109.566 108.800 -0.026 0.000 2.343 214 G HA2 0.077 4.040 3.960 0.005 0.000 0.298 214 G HA3 0.077 4.040 3.960 0.005 0.000 0.298 214 G C -1.802 173.072 174.900 -0.043 0.000 1.644 214 G CA -0.701 44.387 45.100 -0.020 0.000 0.958 214 G HN 0.036 nan 8.290 nan 0.000 0.702 215 N N 0.942 119.601 118.700 -0.069 0.000 2.610 215 N HA 0.226 4.969 4.740 0.005 0.000 0.309 215 N C 0.562 176.004 175.510 -0.113 0.000 1.536 215 N CA -0.587 52.404 53.050 -0.098 0.000 0.954 215 N CB 0.653 39.084 38.487 -0.092 0.000 1.310 215 N HN 0.499 nan 8.380 nan 0.000 0.502 216 K N 1.216 121.545 120.400 -0.117 0.000 2.457 216 K HA -0.056 4.267 4.320 0.005 0.000 0.269 216 K C 0.485 176.990 176.600 -0.158 0.000 0.969 216 K CA 0.484 56.694 56.287 -0.128 0.000 0.921 216 K CB 0.198 32.615 32.500 -0.139 0.000 0.940 216 K HN 0.535 nan 8.250 nan 0.000 0.517 217 E N -0.423 119.689 120.200 -0.147 0.000 2.639 217 E HA 0.191 4.544 4.350 0.005 0.000 0.378 217 E C -1.130 175.385 176.600 -0.143 0.000 1.002 217 E CA -0.629 55.671 56.400 -0.167 0.000 0.747 217 E CB 0.729 30.336 29.700 -0.154 0.000 1.571 217 E HN 0.444 nan 8.360 nan 0.000 0.382 218 K N 1.933 122.241 120.400 -0.153 0.000 2.102 218 K HA 0.227 4.550 4.320 0.005 0.000 0.244 218 K C -0.597 175.939 176.600 -0.107 0.000 1.021 218 K CA -0.236 55.988 56.287 -0.106 0.000 0.913 218 K CB 0.668 33.109 32.500 -0.097 0.000 1.062 218 K HN 0.583 nan 8.250 nan 0.000 0.485 219 D N 0.993 121.372 120.400 -0.037 0.000 2.362 219 D HA 0.298 4.941 4.640 0.005 0.000 0.247 219 D C -0.917 175.426 176.300 0.072 0.000 1.050 219 D CA -0.804 53.175 54.000 -0.034 0.000 0.839 219 D CB 1.569 42.384 40.800 0.025 0.000 1.283 219 D HN 0.260 nan 8.370 nan 0.000 0.477 220 V N -1.430 118.542 119.914 0.096 0.000 2.459 220 V HA 0.681 4.804 4.120 0.005 0.000 0.295 220 V C -2.720 173.491 176.094 0.195 0.000 1.029 220 V CA -2.247 60.154 62.300 0.169 0.000 0.874 220 V CB 1.767 33.736 31.823 0.244 0.000 0.985 220 V HN 0.487 nan 8.190 nan 0.000 0.438 221 P HA 0.259 nan 4.420 nan 0.000 0.282 221 P C -0.385 176.987 177.300 0.119 0.000 1.274 221 P CA -0.278 62.916 63.100 0.156 0.000 0.770 221 P CB 1.265 33.032 31.700 0.111 0.000 0.867 222 L N 6.709 128.004 121.223 0.119 0.000 2.461 222 L HA 0.100 4.443 4.340 0.005 0.000 0.259 222 L C -0.306 176.601 176.870 0.061 0.000 1.248 222 L CA -1.341 53.548 54.840 0.082 0.000 0.823 222 L CB -1.027 41.084 42.059 0.087 0.000 1.111 222 L HN 0.375 nan 8.230 nan 0.000 0.516 223 P HA 0.033 nan 4.420 nan 0.000 0.245 223 P C -0.193 177.124 177.300 0.029 0.000 1.199 223 P CA 0.484 63.604 63.100 0.033 0.000 0.807 223 P CB 0.625 32.339 31.700 0.023 0.000 1.002 224 V N -2.582 117.350 119.914 0.031 0.000 3.418 224 V HA -0.163 3.960 4.120 0.005 0.000 0.479 224 V C 0.030 176.135 176.094 0.019 0.000 0.682 224 V CA 0.420 62.735 62.300 0.026 0.000 2.011 224 V CB -2.286 29.550 31.823 0.023 0.000 2.457 224 V HN -0.037 nan 8.190 nan 0.000 0.501 225 V N 6.367 126.292 119.914 0.018 0.000 3.949 225 V HA 0.507 4.630 4.120 0.005 0.000 0.195 225 V C 1.699 177.800 176.094 0.012 0.000 1.114 225 V CA 0.307 62.615 62.300 0.014 0.000 1.384 225 V CB -0.367 31.464 31.823 0.013 0.000 1.685 225 V HN 1.394 nan 8.190 nan 0.000 0.492 226 I N 0.000 120.577 120.570 0.012 0.000 2.984 226 I HA 0.000 4.173 4.170 0.005 0.000 0.288 226 I CA 0.000 61.306 61.300 0.010 0.000 1.566 226 I CB 0.000 38.007 38.000 0.011 0.000 1.214 226 I HN 0.000 nan 8.210 nan 0.000 0.494