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 1exu_1_A DATA FIRST_RESID 4 DATA SEQUENCE HLSLLYHLTA VSSPAPGTPA FWVSGWLGPQ QYLSYNSLRG EAEPCGAWXX DATA SEQUENCE XXXXXXYWEK ETTDLRIKEK LFLEAFKALG GKGPYTLQGL LGcELGPDNT DATA SEQUENCE SVPTAKFALN GEEFMNFDLK QGTWGGDWPE ALAISQRWQQ QDKAANKELT DATA SEQUENCE FLLFScPHRL REHLERGRGN LEWKEPPSMR LKARPSSPGF SVLTcSAFSF DATA SEQUENCE YPPELQLRFL RNGLAAGTGQ GDFGPNSDGS FHASSSLTVK SGDEHHYCcI DATA SEQUENCE VQHAGLAQPL RVEL 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.355 175.328 0.045 0.000 0.993 4 H CA 0.000 56.084 56.048 0.060 0.000 1.023 4 H CB 0.000 29.781 29.762 0.031 0.000 1.292 5 L N 2.438 123.766 121.223 0.176 0.000 3.600 5 L HA -0.182 4.158 4.340 -0.000 0.000 0.424 5 L C -0.848 176.053 176.870 0.052 0.000 1.260 5 L CA 1.247 56.149 54.840 0.103 0.000 0.883 5 L CB -1.667 40.447 42.059 0.092 0.000 1.895 5 L HN 0.611 nan 8.230 nan 0.000 0.827 6 S N -0.260 115.462 115.700 0.035 0.000 2.541 6 S HA 0.797 5.267 4.470 -0.000 0.000 0.271 6 S C -0.861 173.727 174.600 -0.019 0.000 1.133 6 S CA -0.975 57.231 58.200 0.010 0.000 0.876 6 S CB 3.042 66.255 63.200 0.022 0.000 1.105 6 S HN 0.222 nan 8.310 nan 0.000 0.470 7 L N 2.447 123.649 121.223 -0.035 0.000 2.343 7 L HA 0.755 5.095 4.340 -0.000 0.000 0.278 7 L C -1.733 175.128 176.870 -0.015 0.000 0.996 7 L CA -0.652 54.136 54.840 -0.086 0.000 0.831 7 L CB 0.832 42.822 42.059 -0.116 0.000 1.232 7 L HN 0.870 nan 8.230 nan 0.000 0.413 8 L N 5.438 126.664 121.223 0.006 0.000 2.408 8 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 8 L C -1.402 175.541 176.870 0.122 0.000 0.986 8 L CA -0.631 54.269 54.840 0.100 0.000 0.820 8 L CB 2.228 44.377 42.059 0.150 0.000 1.303 8 L HN 0.500 nan 8.230 nan 0.000 0.411 9 Y N 1.377 121.836 120.300 0.265 0.000 2.331 9 Y HA 0.364 4.914 4.550 -0.000 0.000 0.338 9 Y C 0.083 176.104 175.900 0.201 0.000 0.992 9 Y CA -0.517 57.723 58.100 0.233 0.000 1.121 9 Y CB 1.201 39.691 38.460 0.051 0.000 1.184 9 Y HN 0.389 nan 8.280 nan 0.000 0.469 10 H N 5.300 124.496 119.070 0.210 0.000 2.597 10 H HA 0.358 4.914 4.556 -0.000 0.000 0.303 10 H C -1.211 174.071 175.328 -0.076 0.000 1.057 10 H CA -0.797 55.297 56.048 0.078 0.000 1.261 10 H CB 1.018 30.856 29.762 0.126 0.000 1.397 10 H HN 0.433 nan 8.280 nan 0.000 0.461 11 L N 3.332 124.502 121.223 -0.089 0.000 2.307 11 L HA 0.373 4.713 4.340 -0.000 0.000 0.284 11 L C 0.367 177.045 176.870 -0.320 0.000 1.023 11 L CA -0.296 54.317 54.840 -0.379 0.000 0.810 11 L CB 1.834 43.586 42.059 -0.511 0.000 1.231 11 L HN 0.528 nan 8.230 nan 0.000 0.423 12 T N 1.592 115.723 114.554 -0.705 0.000 2.916 12 T HA 0.876 5.226 4.350 -0.000 0.000 0.298 12 T C -0.851 173.566 174.700 -0.472 0.000 1.031 12 T CA -0.731 61.012 62.100 -0.594 0.000 0.993 12 T CB 2.022 70.179 68.868 -1.184 0.000 1.045 12 T HN 0.706 nan 8.240 nan 0.000 0.454 13 A N 2.036 124.951 122.820 0.159 0.000 2.422 13 A HA 0.884 5.204 4.320 -0.000 0.000 0.302 13 A C -0.669 177.273 177.584 0.596 0.000 1.041 13 A CA -0.866 51.478 52.037 0.513 0.000 0.708 13 A CB 1.344 20.845 19.000 0.835 0.000 1.257 13 A HN 1.107 nan 8.150 nan 0.000 0.414 14 V N 0.551 120.791 119.914 0.542 0.000 2.735 14 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 14 V C 0.908 177.019 176.094 0.028 0.000 1.061 14 V CA 0.194 62.681 62.300 0.312 0.000 0.913 14 V CB 1.133 33.131 31.823 0.291 0.000 1.005 14 V HN 1.417 nan 8.190 nan 0.000 0.428 15 S N 2.176 117.583 115.700 -0.489 0.000 2.406 15 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 15 S C 0.941 175.416 174.600 -0.208 0.000 1.020 15 S CA 0.913 58.697 58.200 -0.693 0.000 0.965 15 S CB -0.190 62.513 63.200 -0.828 0.000 0.798 15 S HN 0.900 nan 8.310 nan 0.000 0.488 16 S N 3.707 119.342 115.700 -0.109 0.000 2.150 16 S HA 0.447 4.917 4.470 -0.000 0.000 0.171 16 S C -2.610 172.003 174.600 0.022 0.000 1.620 16 S CA -1.144 57.033 58.200 -0.037 0.000 1.190 16 S CB 0.893 64.058 63.200 -0.058 0.000 1.102 16 S HN 0.495 nan 8.310 nan 0.000 0.464 17 P HA 0.378 nan 4.420 nan 0.000 0.271 17 P C -0.209 177.119 177.300 0.046 0.000 1.218 17 P CA -0.345 62.806 63.100 0.086 0.000 0.780 17 P CB 0.543 32.318 31.700 0.125 0.000 0.901 18 A N 4.154 126.994 122.820 0.034 0.000 2.366 18 A HA 0.444 4.763 4.320 -0.000 0.000 0.249 18 A C -2.095 175.495 177.584 0.010 0.000 1.084 18 A CA -1.311 50.734 52.037 0.013 0.000 0.794 18 A CB -1.364 17.637 19.000 0.002 0.000 1.034 18 A HN 0.424 nan 8.150 nan 0.000 0.491 19 P HA 0.187 nan 4.420 nan 0.000 0.263 19 P C 1.040 178.337 177.300 -0.005 0.000 1.175 19 P CA 1.945 65.046 63.100 0.002 0.000 0.761 19 P CB 0.391 32.090 31.700 -0.002 0.000 0.794 20 G N 1.651 110.450 108.800 -0.002 0.000 2.220 20 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.269 20 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.269 20 G C 0.490 175.379 174.900 -0.018 0.000 0.977 20 G CA 0.490 45.584 45.100 -0.011 0.000 0.634 20 G HN 0.635 nan 8.290 nan 0.000 0.539 21 T N 3.335 117.882 114.554 -0.012 0.000 2.909 21 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 21 T C -1.879 172.836 174.700 0.026 0.000 1.005 21 T CA -0.435 61.650 62.100 -0.026 0.000 1.084 21 T CB 2.057 70.907 68.868 -0.029 0.000 0.975 21 T HN 0.223 nan 8.240 nan 0.000 0.509 22 P HA 0.385 nan 4.420 nan 0.000 0.282 22 P C -0.182 177.296 177.300 0.297 0.000 1.249 22 P CA -0.524 62.664 63.100 0.146 0.000 0.806 22 P CB 1.114 32.895 31.700 0.135 0.000 0.984 23 A N 2.400 125.425 122.820 0.341 0.000 2.072 23 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 23 A C 0.420 178.364 177.584 0.599 0.000 1.156 23 A CA 0.693 52.985 52.037 0.425 0.000 0.701 23 A CB -0.576 18.635 19.000 0.353 0.000 0.816 23 A HN 0.567 nan 8.150 nan 0.000 0.458 24 F N -0.568 119.622 119.950 0.400 0.000 2.573 24 F HA 0.539 5.066 4.527 -0.000 0.000 0.316 24 F C -1.552 174.511 175.800 0.439 0.000 1.148 24 F CA -1.366 56.832 58.000 0.331 0.000 0.940 24 F CB 1.108 40.240 39.000 0.220 0.000 1.214 24 F HN 0.285 nan 8.300 nan 0.000 0.448 25 W N 5.815 126.828 121.300 -0.479 0.000 3.127 25 W HA 0.824 5.484 4.660 -0.000 0.000 0.330 25 W C -2.492 173.760 176.519 -0.446 0.000 1.187 25 W CA -1.423 55.733 57.345 -0.316 0.000 1.198 25 W CB 1.055 30.461 29.460 -0.089 0.000 1.408 25 W HN 0.382 nan 8.180 nan 0.000 0.529 26 V N 2.790 122.674 119.914 -0.051 0.000 2.789 26 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 26 V C -0.474 175.696 176.094 0.126 0.000 1.073 26 V CA -1.046 61.211 62.300 -0.072 0.000 0.921 26 V CB 1.715 33.485 31.823 -0.088 0.000 1.009 26 V HN 0.651 nan 8.190 nan 0.000 0.426 27 S N 1.783 117.581 115.700 0.162 0.000 2.473 27 S HA 0.801 5.271 4.470 -0.000 0.000 0.307 27 S C 0.077 174.689 174.600 0.019 0.000 1.094 27 S CA -0.606 57.636 58.200 0.070 0.000 1.070 27 S CB 1.825 65.192 63.200 0.278 0.000 1.019 27 S HN 1.188 nan 8.310 nan 0.000 0.480 28 G N 1.512 110.081 108.800 -0.385 0.000 2.368 28 G HA2 0.582 4.542 3.960 -0.000 0.000 0.320 28 G HA3 0.582 4.542 3.960 -0.000 0.000 0.320 28 G C -1.515 173.074 174.900 -0.517 0.000 1.158 28 G CA -0.780 44.036 45.100 -0.473 0.000 0.912 28 G HN 0.619 nan 8.290 nan 0.000 0.456 29 W N 2.024 123.274 121.300 -0.084 0.000 2.656 29 W HA 0.520 5.180 4.660 -0.000 0.000 0.327 29 W C -0.807 175.643 176.519 -0.116 0.000 1.041 29 W CA -1.010 56.313 57.345 -0.036 0.000 1.229 29 W CB 2.151 31.582 29.460 -0.049 0.000 1.397 29 W HN 0.146 nan 8.180 nan 0.000 0.479 30 L N 4.298 125.513 121.223 -0.013 0.000 2.297 30 L HA 0.582 4.922 4.340 -0.000 0.000 0.277 30 L C 0.916 177.819 176.870 0.055 0.000 1.040 30 L CA 0.400 55.123 54.840 -0.194 0.000 0.867 30 L CB -0.089 41.611 42.059 -0.599 0.000 1.244 30 L HN 0.793 nan 8.230 nan 0.000 0.433 31 G N 5.917 114.761 108.800 0.073 0.000 2.550 31 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.277 31 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.277 31 G C -1.852 173.124 174.900 0.127 0.000 1.190 31 G CA 0.075 45.199 45.100 0.041 0.000 0.971 31 G HN 0.448 nan 8.290 nan 0.000 0.559 32 P HA 0.193 nan 4.420 nan 0.000 0.255 32 P C 0.228 177.902 177.300 0.622 0.000 1.301 32 P CA 0.697 63.970 63.100 0.288 0.000 0.817 32 P CB 0.317 32.096 31.700 0.132 0.000 1.259 33 Q N 0.250 120.388 119.800 0.562 0.000 2.333 33 Q HA 0.297 4.637 4.340 -0.000 0.000 0.267 33 Q C -0.420 175.679 176.000 0.165 0.000 1.012 33 Q CA -0.601 55.489 55.803 0.479 0.000 0.824 33 Q CB 1.993 31.034 28.738 0.505 0.000 1.290 33 Q HN 0.039 nan 8.270 nan 0.000 0.449 34 Q N 2.262 121.905 119.800 -0.262 0.000 2.279 34 Q HA 0.085 4.425 4.340 -0.000 0.000 0.256 34 Q C -0.586 175.138 176.000 -0.461 0.000 0.937 34 Q CA 0.062 55.321 55.803 -0.906 0.000 0.933 34 Q CB 0.565 28.479 28.738 -1.373 0.000 1.189 34 Q HN 0.828 nan 8.270 nan 0.000 0.417 35 Y N 3.334 123.198 120.300 -0.726 0.000 2.467 35 Y HA 0.391 4.941 4.550 -0.000 0.000 0.259 35 Y C -0.766 175.004 175.900 -0.217 0.000 1.084 35 Y CA -0.602 57.103 58.100 -0.659 0.000 1.275 35 Y CB 0.619 38.245 38.460 -1.388 0.000 1.208 35 Y HN 0.445 nan 8.280 nan 0.000 0.511 36 L N 0.589 121.167 121.223 -1.074 0.000 2.350 36 L HA 0.820 5.159 4.340 -0.000 0.000 0.260 36 L C -1.069 175.582 176.870 -0.364 0.000 1.015 36 L CA -0.803 53.642 54.840 -0.659 0.000 0.821 36 L CB 2.352 43.815 42.059 -0.994 0.000 1.370 36 L HN 0.041 nan 8.230 nan 0.000 0.416 37 S N 1.860 117.493 115.700 -0.112 0.000 2.536 37 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 37 S C -1.908 172.759 174.600 0.112 0.000 1.134 37 S CA -0.374 57.810 58.200 -0.027 0.000 0.897 37 S CB 1.377 64.537 63.200 -0.066 0.000 1.094 37 S HN 0.681 nan 8.310 nan 0.000 0.473 38 Y N 3.707 124.018 120.300 0.019 0.000 2.581 38 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 38 Y C -1.475 174.487 175.900 0.104 0.000 1.108 38 Y CA -0.592 57.541 58.100 0.055 0.000 1.033 38 Y CB 1.486 39.991 38.460 0.076 0.000 1.318 38 Y HN 0.907 nan 8.280 nan 0.000 0.459 39 N N 0.651 119.006 118.700 -0.574 0.000 2.504 39 N HA 0.172 4.912 4.740 -0.000 0.000 0.268 39 N C -0.387 174.925 175.510 -0.330 0.000 1.184 39 N CA -0.203 52.744 53.050 -0.171 0.000 0.875 39 N CB 1.269 39.743 38.487 -0.021 0.000 1.630 39 N HN 0.584 nan 8.380 nan 0.000 0.486 40 S N 1.014 116.802 115.700 0.147 0.000 2.374 40 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 40 S C 1.677 176.286 174.600 0.015 0.000 1.037 40 S CA 1.188 59.488 58.200 0.167 0.000 1.024 40 S CB -0.644 62.733 63.200 0.294 0.000 0.861 40 S HN 0.490 nan 8.310 nan 0.000 0.456 41 L N 1.099 122.320 121.223 -0.003 0.000 1.955 41 L HA -0.100 4.240 4.340 -0.000 0.000 0.213 41 L C 3.092 179.916 176.870 -0.077 0.000 1.072 41 L CA 1.928 56.751 54.840 -0.029 0.000 0.755 41 L CB -0.365 41.675 42.059 -0.031 0.000 0.888 41 L HN 0.197 nan 8.230 nan 0.000 0.432 42 R N -0.872 119.545 120.500 -0.138 0.000 2.070 42 R HA -0.067 4.272 4.340 -0.000 0.000 0.233 42 R C 1.309 177.514 176.300 -0.158 0.000 1.137 42 R CA 1.382 57.392 56.100 -0.150 0.000 0.945 42 R CB -0.437 29.753 30.300 -0.184 0.000 0.845 42 R HN 0.565 nan 8.270 nan 0.000 0.430 43 G N -0.297 108.335 108.800 -0.280 0.000 2.136 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 43 G C -0.243 174.629 174.900 -0.047 0.000 0.989 43 G CA 0.338 45.344 45.100 -0.158 0.000 0.682 43 G HN 0.405 nan 8.290 nan 0.000 0.522 44 E N -0.751 119.353 120.200 -0.159 0.000 2.367 44 E HA 0.689 5.039 4.350 -0.000 0.000 0.273 44 E C -0.034 176.621 176.600 0.091 0.000 0.903 44 E CA -0.399 56.011 56.400 0.017 0.000 0.764 44 E CB 1.773 31.438 29.700 -0.057 0.000 1.252 44 E HN 0.740 nan 8.360 nan 0.000 0.446 45 A N 3.056 126.004 122.820 0.213 0.000 2.279 45 A HA 0.279 4.599 4.320 -0.000 0.000 0.306 45 A C -0.434 177.097 177.584 -0.089 0.000 1.300 45 A CA -0.381 51.810 52.037 0.256 0.000 0.925 45 A CB 0.148 19.408 19.000 0.434 0.000 1.152 45 A HN 0.495 nan 8.150 nan 0.000 0.544 46 E N 4.140 124.263 120.200 -0.128 0.000 2.248 46 E HA 0.452 4.802 4.350 -0.000 0.000 0.272 46 E C -2.606 173.840 176.600 -0.258 0.000 1.008 46 E CA -2.079 54.128 56.400 -0.321 0.000 0.856 46 E CB 1.259 30.845 29.700 -0.190 0.000 1.120 46 E HN 0.465 nan 8.360 nan 0.000 0.397 47 P HA 0.206 nan 4.420 nan 0.000 0.278 47 P C -0.586 176.768 177.300 0.090 0.000 1.258 47 P CA -0.417 62.769 63.100 0.144 0.000 0.811 47 P CB 0.884 32.724 31.700 0.233 0.000 1.063 48 C N -0.874 118.527 119.300 0.168 0.000 3.080 48 C HA 0.658 5.118 4.460 -0.000 0.000 0.307 48 C C 0.900 176.017 174.990 0.211 0.000 1.311 48 C CA 0.230 59.297 59.018 0.083 0.000 1.533 48 C CB 1.162 28.859 27.740 -0.072 0.000 1.970 48 C HN 0.900 nan 8.230 nan 0.000 0.467 49 G N 1.783 110.651 108.800 0.113 0.000 2.046 49 G HA2 0.247 4.207 3.960 -0.000 0.000 0.245 49 G HA3 0.247 4.207 3.960 -0.000 0.000 0.245 49 G C 0.811 175.788 174.900 0.128 0.000 0.738 49 G CA 1.096 46.260 45.100 0.107 0.000 1.089 49 G HN 2.581 nan 8.290 nan 0.000 0.355 50 A N -1.602 121.238 122.820 0.033 0.000 2.876 50 A HA -0.085 4.235 4.320 -0.000 0.000 0.287 50 A C 0.393 177.867 177.584 -0.183 0.000 1.455 50 A CA 1.862 53.831 52.037 -0.113 0.000 0.744 50 A CB -1.808 17.018 19.000 -0.290 0.000 1.041 50 A HN 1.523 nan 8.150 nan 0.000 0.500 61 W N 1.139 122.415 121.300 -0.040 0.000 1.859 61 W HA -0.358 4.302 4.660 -0.000 0.000 0.237 61 W C 1.646 178.083 176.519 -0.137 0.000 0.957 61 W CA 2.265 59.561 57.345 -0.082 0.000 0.437 61 W CB -0.686 28.669 29.460 -0.176 0.000 1.958 61 W HN 0.788 nan 8.180 nan 0.000 1.490 62 E N 0.048 120.249 120.200 0.001 0.000 2.046 62 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 62 E C 2.284 178.907 176.600 0.040 0.000 0.982 62 E CA 2.488 58.884 56.400 -0.006 0.000 0.800 62 E CB -0.647 29.021 29.700 -0.054 0.000 0.756 62 E HN 0.250 nan 8.360 nan 0.000 0.449 63 K N 1.289 121.717 120.400 0.046 0.000 2.362 63 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 63 K C 1.792 178.417 176.600 0.040 0.000 1.045 63 K CA 1.775 58.088 56.287 0.043 0.000 0.936 63 K CB -0.575 31.962 32.500 0.061 0.000 0.747 63 K HN 0.200 nan 8.250 nan 0.000 0.467 64 E N -0.692 119.555 120.200 0.078 0.000 2.099 64 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 64 E C 2.075 178.700 176.600 0.043 0.000 0.962 64 E CA 1.296 57.746 56.400 0.082 0.000 0.826 64 E CB 0.161 29.973 29.700 0.187 0.000 0.788 64 E HN 0.600 nan 8.360 nan 0.000 0.461 65 T N 1.115 115.736 114.554 0.112 0.000 3.051 65 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 65 T C 1.980 176.687 174.700 0.012 0.000 1.127 65 T CA 1.623 63.786 62.100 0.105 0.000 1.107 65 T CB -0.205 68.749 68.868 0.142 0.000 0.898 65 T HN 0.289 nan 8.240 nan 0.000 0.517 66 T N -0.115 114.424 114.554 -0.024 0.000 2.953 66 T HA 0.018 4.368 4.350 -0.000 0.000 0.247 66 T C 1.537 176.159 174.700 -0.129 0.000 1.029 66 T CA 0.466 62.533 62.100 -0.056 0.000 1.144 66 T CB -0.401 68.447 68.868 -0.033 0.000 0.870 66 T HN 0.059 nan 8.240 nan 0.000 0.446 67 D N 1.742 122.053 120.400 -0.147 0.000 2.158 67 D HA -0.025 4.615 4.640 -0.000 0.000 0.197 67 D C 1.895 177.992 176.300 -0.339 0.000 0.995 67 D CA 0.890 54.749 54.000 -0.234 0.000 0.846 67 D CB -0.373 40.269 40.800 -0.264 0.000 0.941 67 D HN 0.355 nan 8.370 nan 0.000 0.456 68 L N -0.294 120.701 121.223 -0.380 0.000 2.418 68 L HA 0.064 4.404 4.340 -0.000 0.000 0.218 68 L C 2.425 178.975 176.870 -0.532 0.000 1.125 68 L CA 0.326 54.846 54.840 -0.534 0.000 0.835 68 L CB -0.025 41.575 42.059 -0.765 0.000 0.953 68 L HN -0.069 nan 8.230 nan 0.000 0.454 69 R N 0.193 120.486 120.500 -0.346 0.000 2.090 69 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 69 R C 2.247 178.396 176.300 -0.252 0.000 1.110 69 R CA 1.140 57.113 56.100 -0.211 0.000 0.973 69 R CB -0.111 30.145 30.300 -0.073 0.000 0.869 69 R HN 0.270 nan 8.270 nan 0.000 0.440 70 I N 0.634 121.055 120.570 -0.248 0.000 2.252 70 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 70 I C 2.148 178.067 176.117 -0.331 0.000 1.102 70 I CA 1.194 62.348 61.300 -0.243 0.000 1.385 70 I CB -0.023 37.857 38.000 -0.200 0.000 1.064 70 I HN -0.083 nan 8.210 nan 0.000 0.414 71 K N 0.663 120.833 120.400 -0.385 0.000 2.097 71 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 71 K C 1.980 178.201 176.600 -0.632 0.000 1.049 71 K CA 1.264 57.297 56.287 -0.424 0.000 0.933 71 K CB -0.208 32.070 32.500 -0.370 0.000 0.717 71 K HN 0.310 nan 8.250 nan 0.000 0.442 72 E N 0.288 119.953 120.200 -0.892 0.000 2.077 72 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 72 E C 1.668 177.881 176.600 -0.645 0.000 0.989 72 E CA 1.369 56.944 56.400 -1.375 0.000 0.800 72 E CB 0.075 29.249 29.700 -0.876 0.000 0.746 72 E HN 0.142 nan 8.360 nan 0.000 0.452 73 K N 0.170 120.333 120.400 -0.396 0.000 2.026 73 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 73 K C 2.231 178.695 176.600 -0.225 0.000 1.048 73 K CA 1.150 57.294 56.287 -0.238 0.000 0.929 73 K CB -0.061 32.325 32.500 -0.190 0.000 0.713 73 K HN 0.158 nan 8.250 nan 0.000 0.439 74 L N -0.400 120.625 121.223 -0.329 0.000 2.046 74 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 74 L C 2.199 178.974 176.870 -0.158 0.000 1.077 74 L CA 1.198 55.757 54.840 -0.469 0.000 0.747 74 L CB -0.380 41.098 42.059 -0.969 0.000 0.896 74 L HN 0.161 nan 8.230 nan 0.000 0.432 75 F N -0.091 119.653 119.950 -0.343 0.000 2.186 75 F HA -0.168 4.358 4.527 -0.000 0.000 0.299 75 F C 2.333 177.912 175.800 -0.368 0.000 1.090 75 F CA 1.095 58.985 58.000 -0.184 0.000 1.307 75 F CB -0.427 38.576 39.000 0.006 0.000 1.019 75 F HN -0.059 nan 8.300 nan 0.000 0.489 76 L N -0.777 120.408 121.223 -0.063 0.000 2.109 76 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 76 L C 2.347 179.198 176.870 -0.032 0.000 1.086 76 L CA 1.215 56.058 54.840 0.004 0.000 0.760 76 L CB -0.616 41.507 42.059 0.106 0.000 0.910 76 L HN 0.045 nan 8.230 nan 0.000 0.437 77 E N 0.911 121.090 120.200 -0.033 0.000 2.160 77 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 77 E C 2.092 178.683 176.600 -0.015 0.000 0.991 77 E CA 1.384 57.792 56.400 0.014 0.000 0.810 77 E CB -0.066 29.654 29.700 0.034 0.000 0.742 77 E HN 0.367 nan 8.360 nan 0.000 0.466 78 A N -0.601 122.154 122.820 -0.107 0.000 2.070 78 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 78 A C 1.966 179.396 177.584 -0.256 0.000 1.159 78 A CA 1.114 52.979 52.037 -0.286 0.000 0.656 78 A CB -0.839 17.891 19.000 -0.449 0.000 0.800 78 A HN 0.402 nan 8.150 nan 0.000 0.453 79 F N -0.645 119.282 119.950 -0.038 0.000 2.293 79 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 79 F C 2.303 178.091 175.800 -0.020 0.000 1.089 79 F CA 0.740 58.717 58.000 -0.040 0.000 1.377 79 F CB 0.021 39.067 39.000 0.076 0.000 1.051 79 F HN 0.005 nan 8.300 nan 0.000 0.511 80 K N 1.138 121.635 120.400 0.162 0.000 2.020 80 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 80 K C 1.639 178.268 176.600 0.049 0.000 1.050 80 K CA 1.441 57.788 56.287 0.099 0.000 0.929 80 K CB -0.757 31.782 32.500 0.066 0.000 0.714 80 K HN 0.160 nan 8.250 nan 0.000 0.443 81 A N -0.561 122.256 122.820 -0.005 0.000 2.507 81 A HA 0.196 4.516 4.320 -0.000 0.000 0.270 81 A C 1.330 178.882 177.584 -0.054 0.000 1.318 81 A CA -0.178 51.843 52.037 -0.027 0.000 0.924 81 A CB -0.093 18.877 19.000 -0.049 0.000 1.061 81 A HN 0.147 nan 8.150 nan 0.000 0.516 82 L N -0.840 120.348 121.223 -0.058 0.000 2.298 82 L HA 0.342 4.682 4.340 -0.000 0.000 0.209 82 L C 1.524 178.393 176.870 -0.002 0.000 1.084 82 L CA 1.611 56.377 54.840 -0.123 0.000 0.816 82 L CB -0.738 41.110 42.059 -0.351 0.000 0.967 82 L HN 0.631 nan 8.230 nan 0.000 0.460 83 G N -0.637 108.206 108.800 0.071 0.000 2.726 83 G HA2 0.152 4.111 3.960 -0.000 0.000 0.261 83 G HA3 0.152 4.111 3.960 -0.000 0.000 0.261 83 G C 0.511 175.531 174.900 0.200 0.000 1.352 83 G CA -0.143 45.028 45.100 0.117 0.000 0.906 83 G HN 1.325 nan 8.290 nan 0.000 0.566 84 G N -2.898 105.985 108.800 0.138 0.000 2.757 84 G HA2 0.492 4.452 3.960 -0.000 0.000 0.686 84 G HA3 0.492 4.452 3.960 -0.000 0.000 0.686 84 G C 0.166 175.122 174.900 0.093 0.000 1.452 84 G CA 0.937 46.111 45.100 0.123 0.000 0.922 84 G HN 2.564 nan 8.290 nan 0.000 0.588 85 K N 0.920 121.317 120.400 -0.004 0.000 2.412 85 K HA 0.698 5.017 4.320 -0.000 0.000 0.281 85 K C 1.651 178.091 176.600 -0.266 0.000 1.027 85 K CA 1.235 57.471 56.287 -0.085 0.000 0.989 85 K CB 0.533 32.986 32.500 -0.078 0.000 0.935 85 K HN 2.213 nan 8.250 nan 0.000 0.475 86 G N 2.503 111.072 108.800 -0.386 0.000 2.597 86 G HA2 0.404 4.363 3.960 -0.000 0.000 0.194 86 G HA3 0.404 4.363 3.960 -0.000 0.000 0.194 86 G C -1.791 172.786 174.900 -0.538 0.000 1.625 86 G CA -0.081 44.504 45.100 -0.859 0.000 1.050 86 G HN 0.683 nan 8.290 nan 0.000 0.531 87 P HA 0.422 nan 4.420 nan 0.000 0.281 87 P C -1.580 175.470 177.300 -0.416 0.000 1.249 87 P CA -0.314 62.565 63.100 -0.368 0.000 0.810 87 P CB 0.853 32.451 31.700 -0.170 0.000 1.008 88 Y N -0.734 119.486 120.300 -0.133 0.000 2.468 88 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 88 Y C 0.465 176.388 175.900 0.039 0.000 1.021 88 Y CA -0.573 57.504 58.100 -0.038 0.000 1.079 88 Y CB 2.239 40.712 38.460 0.023 0.000 1.226 88 Y HN 0.139 nan 8.280 nan 0.000 0.460 89 T N 4.128 118.878 114.554 0.327 0.000 2.864 89 T HA 0.321 4.671 4.350 -0.000 0.000 0.299 89 T C -1.428 173.448 174.700 0.295 0.000 1.011 89 T CA -0.491 61.788 62.100 0.298 0.000 0.975 89 T CB 0.615 69.604 68.868 0.201 0.000 0.962 89 T HN 0.332 nan 8.240 nan 0.000 0.448 90 L N 4.089 125.535 121.223 0.372 0.000 2.272 90 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 90 L C -0.361 176.693 176.870 0.308 0.000 1.032 90 L CA 0.009 54.981 54.840 0.220 0.000 0.810 90 L CB 1.118 43.164 42.059 -0.022 0.000 1.205 90 L HN 0.580 nan 8.230 nan 0.000 0.422 91 Q N 2.841 122.816 119.800 0.291 0.000 2.306 91 Q HA 0.822 5.162 4.340 -0.000 0.000 0.265 91 Q C -0.640 175.595 176.000 0.392 0.000 1.022 91 Q CA -0.794 55.195 55.803 0.311 0.000 0.853 91 Q CB 2.251 31.082 28.738 0.155 0.000 1.327 91 Q HN 0.901 nan 8.270 nan 0.000 0.449 92 G N 1.028 110.032 108.800 0.340 0.000 2.638 92 G HA2 0.594 4.553 3.960 -0.000 0.000 0.302 92 G HA3 0.594 4.553 3.960 -0.000 0.000 0.302 92 G C -2.020 172.801 174.900 -0.131 0.000 1.365 92 G CA -0.331 44.833 45.100 0.106 0.000 0.987 92 G HN 0.312 nan 8.290 nan 0.000 0.495 93 L N 2.011 123.035 121.223 -0.333 0.000 2.342 93 L HA 0.667 5.007 4.340 -0.000 0.000 0.276 93 L C -1.218 175.543 176.870 -0.182 0.000 0.997 93 L CA -1.110 53.574 54.840 -0.260 0.000 0.838 93 L CB 1.340 43.239 42.059 -0.268 0.000 1.224 93 L HN 0.302 nan 8.230 nan 0.000 0.416 94 L N 3.676 124.897 121.223 -0.004 0.000 2.410 94 L HA 0.974 5.314 4.340 -0.000 0.000 0.270 94 L C 0.239 177.325 176.870 0.361 0.000 0.983 94 L CA -0.228 54.714 54.840 0.170 0.000 0.822 94 L CB 1.368 43.524 42.059 0.162 0.000 1.285 94 L HN 0.696 nan 8.230 nan 0.000 0.409 95 G N 1.608 110.607 108.800 0.332 0.000 2.323 95 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 95 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 95 G C -1.467 173.456 174.900 0.039 0.000 1.278 95 G CA 0.070 45.323 45.100 0.255 0.000 0.860 95 G HN 0.967 nan 8.290 nan 0.000 0.504 96 c N -1.216 117.376 118.600 -0.013 0.000 3.288 96 c HA 0.984 5.554 4.570 -0.000 0.000 0.318 96 c C -1.018 173.052 174.090 -0.033 0.000 1.356 96 c CA -0.650 55.644 56.329 -0.059 0.000 1.359 96 c CB 1.214 43.645 42.510 -0.131 0.000 1.688 96 c HN 1.342 nan 8.230 nan 0.000 0.467 97 E N 1.272 121.452 120.200 -0.032 0.000 2.343 97 E HA 0.571 4.921 4.350 -0.000 0.000 0.278 97 E C -1.521 175.069 176.600 -0.016 0.000 0.910 97 E CA -0.816 55.574 56.400 -0.015 0.000 0.757 97 E CB 1.487 31.184 29.700 -0.005 0.000 1.218 97 E HN 0.720 nan 8.360 nan 0.000 0.435 98 L N 2.694 123.913 121.223 -0.006 0.000 2.410 98 L HA 0.326 4.666 4.340 -0.000 0.000 0.273 98 L C 0.849 177.717 176.870 -0.004 0.000 1.144 98 L CA 0.053 54.890 54.840 -0.005 0.000 0.863 98 L CB 0.439 42.501 42.059 0.004 0.000 1.140 98 L HN 0.818 nan 8.230 nan 0.000 0.463 99 G N 3.367 112.161 108.800 -0.010 0.000 2.535 99 G HA2 0.378 4.338 3.960 -0.000 0.000 0.303 99 G HA3 0.378 4.338 3.960 -0.000 0.000 0.303 99 G C -1.629 173.266 174.900 -0.008 0.000 1.237 99 G CA -0.869 44.225 45.100 -0.010 0.000 0.986 99 G HN 0.443 nan 8.290 nan 0.000 0.494 100 P HA -0.157 nan 4.420 nan 0.000 0.213 100 P C 0.760 178.055 177.300 -0.008 0.000 1.176 100 P CA 1.747 64.841 63.100 -0.010 0.000 0.919 100 P CB -0.227 31.465 31.700 -0.012 0.000 0.791 101 D N -0.976 119.419 120.400 -0.009 0.000 2.403 101 D HA -0.063 4.577 4.640 -0.000 0.000 0.260 101 D C 0.097 176.394 176.300 -0.005 0.000 1.243 101 D CA -0.046 53.950 54.000 -0.007 0.000 0.918 101 D CB -1.615 39.180 40.800 -0.008 0.000 0.939 101 D HN 0.031 nan 8.370 nan 0.000 0.507 102 N N -0.964 117.733 118.700 -0.005 0.000 2.708 102 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 102 N C -0.959 174.548 175.510 -0.005 0.000 1.097 102 N CA 0.991 54.039 53.050 -0.003 0.000 0.710 102 N CB -1.600 36.888 38.487 0.001 0.000 1.032 102 N HN 0.303 nan 8.380 nan 0.000 0.551 103 T N -0.016 114.532 114.554 -0.010 0.000 2.794 103 T HA 0.432 4.782 4.350 -0.000 0.000 0.280 103 T C 0.291 174.976 174.700 -0.024 0.000 0.987 103 T CA -0.426 61.664 62.100 -0.016 0.000 0.993 103 T CB 1.279 70.137 68.868 -0.018 0.000 0.939 103 T HN 0.266 nan 8.240 nan 0.000 0.449 104 S N 3.089 118.768 115.700 -0.035 0.000 2.523 104 S HA 0.485 4.954 4.470 -0.000 0.000 0.275 104 S C -0.333 174.232 174.600 -0.058 0.000 1.281 104 S CA -0.619 57.552 58.200 -0.048 0.000 1.050 104 S CB 0.375 63.536 63.200 -0.065 0.000 0.937 104 S HN 0.420 nan 8.310 nan 0.000 0.492 105 V N 6.741 126.625 119.914 -0.051 0.000 2.378 105 V HA 0.510 4.630 4.120 -0.000 0.000 0.288 105 V C -1.967 174.094 176.094 -0.054 0.000 1.016 105 V CA -1.800 60.472 62.300 -0.048 0.000 0.840 105 V CB 1.185 32.988 31.823 -0.032 0.000 0.994 105 V HN 0.852 nan 8.190 nan 0.000 0.431 106 P HA 0.441 nan 4.420 nan 0.000 0.278 106 P C -0.546 176.743 177.300 -0.018 0.000 1.258 106 P CA -0.242 62.823 63.100 -0.059 0.000 0.811 106 P CB 1.253 32.907 31.700 -0.076 0.000 1.063 107 T N 0.044 114.601 114.554 0.005 0.000 2.991 107 T HA 0.621 4.971 4.350 -0.000 0.000 0.303 107 T C -0.969 173.748 174.700 0.028 0.000 1.015 107 T CA -0.292 61.813 62.100 0.008 0.000 1.007 107 T CB 1.227 70.086 68.868 -0.016 0.000 1.034 107 T HN 0.463 nan 8.240 nan 0.000 0.446 108 A N 3.725 126.562 122.820 0.028 0.000 2.876 108 A HA 0.621 4.941 4.320 -0.000 0.000 0.309 108 A C -0.495 177.073 177.584 -0.027 0.000 1.168 108 A CA -0.836 51.224 52.037 0.038 0.000 0.762 108 A CB 0.562 19.709 19.000 0.245 0.000 1.262 108 A HN 0.512 nan 8.150 nan 0.000 0.435 109 K N 0.933 121.145 120.400 -0.313 0.000 2.328 109 K HA 0.796 5.116 4.320 -0.000 0.000 0.246 109 K C -1.578 174.629 176.600 -0.654 0.000 0.955 109 K CA -0.401 55.730 56.287 -0.260 0.000 0.817 109 K CB 2.242 34.658 32.500 -0.139 0.000 1.208 109 K HN 0.418 nan 8.250 nan 0.000 0.432 110 F N 0.154 120.121 119.950 0.029 0.000 2.578 110 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 110 F C -0.214 175.688 175.800 0.170 0.000 1.094 110 F CA -0.914 57.128 58.000 0.070 0.000 0.923 110 F CB 2.204 41.177 39.000 -0.045 0.000 1.230 110 F HN 0.547 nan 8.300 nan 0.000 0.450 111 A N 2.606 125.667 122.820 0.402 0.000 2.365 111 A HA 0.857 5.176 4.320 -0.000 0.000 0.318 111 A C -1.990 175.692 177.584 0.164 0.000 1.091 111 A CA -0.688 51.530 52.037 0.302 0.000 0.763 111 A CB 1.576 20.660 19.000 0.140 0.000 1.248 111 A HN 0.716 nan 8.150 nan 0.000 0.442 112 L N 2.124 123.214 121.223 -0.221 0.000 2.319 112 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 112 L C -0.317 176.503 176.870 -0.084 0.000 1.005 112 L CA 0.108 54.716 54.840 -0.387 0.000 0.828 112 L CB 0.578 41.991 42.059 -1.076 0.000 1.227 112 L HN 0.746 nan 8.230 nan 0.000 0.415 113 N N 4.309 123.038 118.700 0.049 0.000 2.725 113 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 113 N C 0.962 176.525 175.510 0.088 0.000 1.031 113 N CA 1.409 54.517 53.050 0.097 0.000 0.720 113 N CB -1.238 37.317 38.487 0.115 0.000 0.930 113 N HN 1.180 nan 8.380 nan 0.000 0.543 114 G N -1.403 107.447 108.800 0.084 0.000 2.184 114 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 114 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 114 G C -0.249 174.699 174.900 0.081 0.000 0.975 114 G CA 0.594 45.744 45.100 0.084 0.000 0.642 114 G HN 0.563 nan 8.290 nan 0.000 0.536 115 E N 0.334 120.576 120.200 0.071 0.000 2.191 115 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 115 E C -0.126 176.470 176.600 -0.007 0.000 0.881 115 E CA -0.695 55.752 56.400 0.077 0.000 0.757 115 E CB 1.565 31.395 29.700 0.216 0.000 1.147 115 E HN 0.411 nan 8.360 nan 0.000 0.414 116 E N 2.838 123.051 120.200 0.021 0.000 2.465 116 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 116 E C -0.339 176.183 176.600 -0.129 0.000 0.980 116 E CA 0.367 56.779 56.400 0.019 0.000 0.927 116 E CB 0.309 30.014 29.700 0.008 0.000 0.934 116 E HN 0.549 nan 8.360 nan 0.000 0.459 117 F N 2.959 122.617 119.950 -0.488 0.000 3.021 117 F HA 0.422 4.949 4.527 -0.000 0.000 0.376 117 F C -0.699 174.843 175.800 -0.429 0.000 1.075 117 F CA -0.646 56.847 58.000 -0.844 0.000 1.073 117 F CB 0.198 38.321 39.000 -1.462 0.000 1.243 117 F HN 0.292 nan 8.300 nan 0.000 0.540 118 M N 2.380 121.520 119.600 -0.768 0.000 2.531 118 M HA 0.368 4.848 4.480 -0.000 0.000 0.286 118 M C -1.575 174.728 176.300 0.005 0.000 1.232 118 M CA -0.535 54.409 55.300 -0.593 0.000 0.877 118 M CB 2.948 34.901 32.600 -1.079 0.000 1.726 118 M HN 0.328 nan 8.290 nan 0.000 0.463 119 N N 0.722 119.503 118.700 0.135 0.000 2.825 119 N HA 0.440 5.180 4.740 -0.000 0.000 0.253 119 N C -2.215 173.524 175.510 0.380 0.000 1.426 119 N CA -0.525 52.704 53.050 0.298 0.000 0.851 119 N CB 2.216 40.770 38.487 0.112 0.000 1.470 119 N HN 0.515 nan 8.380 nan 0.000 0.517 120 F N 0.921 120.992 119.950 0.203 0.000 2.426 120 F HA 0.303 4.830 4.527 -0.000 0.000 0.348 120 F C -0.473 175.303 175.800 -0.040 0.000 1.124 120 F CA -0.674 57.343 58.000 0.028 0.000 1.008 120 F CB 1.125 40.120 39.000 -0.008 0.000 1.139 120 F HN 0.530 nan 8.300 nan 0.000 0.452 121 D N 5.985 126.059 120.400 -0.545 0.000 2.347 121 D HA 0.182 4.822 4.640 -0.000 0.000 0.235 121 D C 0.831 176.841 176.300 -0.483 0.000 1.149 121 D CA -0.047 53.726 54.000 -0.379 0.000 0.850 121 D CB 0.809 41.427 40.800 -0.304 0.000 1.061 121 D HN 0.667 nan 8.370 nan 0.000 0.487 122 L N 3.331 124.454 121.223 -0.167 0.000 2.201 122 L HA -0.084 4.255 4.340 -0.000 0.000 0.212 122 L C 2.436 179.240 176.870 -0.111 0.000 1.105 122 L CA 0.499 55.300 54.840 -0.065 0.000 0.775 122 L CB -0.371 41.691 42.059 0.005 0.000 0.913 122 L HN 0.440 nan 8.230 nan 0.000 0.440 123 K N 1.048 121.373 120.400 -0.126 0.000 1.965 123 K HA -0.220 4.099 4.320 -0.000 0.000 0.218 123 K C 1.862 178.391 176.600 -0.120 0.000 1.048 123 K CA 2.112 58.338 56.287 -0.101 0.000 0.960 123 K CB -0.300 32.146 32.500 -0.091 0.000 0.732 123 K HN 0.487 nan 8.250 nan 0.000 0.444 124 Q N -0.479 119.219 119.800 -0.169 0.000 2.320 124 Q HA 0.139 4.478 4.340 -0.000 0.000 0.201 124 Q C 0.494 176.356 176.000 -0.231 0.000 0.910 124 Q CA 0.572 56.278 55.803 -0.163 0.000 0.946 124 Q CB 0.204 28.859 28.738 -0.140 0.000 1.062 124 Q HN 0.405 nan 8.270 nan 0.000 0.503 125 G N 0.775 109.371 108.800 -0.341 0.000 2.323 125 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.292 125 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.292 125 G C -0.172 174.320 174.900 -0.679 0.000 1.040 125 G CA 0.885 45.729 45.100 -0.426 0.000 0.942 125 G HN 0.557 nan 8.290 nan 0.000 0.506 126 T N -1.334 112.559 114.554 -1.102 0.000 2.821 126 T HA 0.557 4.906 4.350 -0.000 0.000 0.306 126 T C -0.687 173.514 174.700 -0.832 0.000 1.313 126 T CA -0.735 60.867 62.100 -0.831 0.000 1.012 126 T CB 0.866 69.580 68.868 -0.257 0.000 1.298 126 T HN 0.441 nan 8.240 nan 0.000 0.502 127 W N 1.827 123.066 121.300 -0.101 0.000 2.266 127 W HA 0.544 5.204 4.660 -0.000 0.000 0.317 127 W C 0.685 177.109 176.519 -0.158 0.000 1.310 127 W CA -0.516 56.809 57.345 -0.033 0.000 1.207 127 W CB 0.724 30.186 29.460 0.003 0.000 1.199 127 W HN 0.921 nan 8.180 nan 0.000 0.544 128 G N 0.366 109.180 108.800 0.023 0.000 2.658 128 G HA2 0.788 4.748 3.960 -0.000 0.000 0.292 128 G HA3 0.788 4.748 3.960 -0.000 0.000 0.292 128 G C -0.845 173.997 174.900 -0.096 0.000 1.320 128 G CA -0.433 44.636 45.100 -0.051 0.000 0.933 128 G HN 0.695 nan 8.290 nan 0.000 0.476 129 G N -0.849 107.902 108.800 -0.082 0.000 2.358 129 G HA2 0.395 4.354 3.960 -0.000 0.000 0.301 129 G HA3 0.395 4.354 3.960 -0.000 0.000 0.301 129 G C -0.471 174.438 174.900 0.015 0.000 1.539 129 G CA 0.194 45.242 45.100 -0.086 0.000 0.893 129 G HN 0.515 nan 8.290 nan 0.000 0.636 130 D N -0.788 119.680 120.400 0.113 0.000 2.277 130 D HA 0.093 4.733 4.640 -0.000 0.000 0.209 130 D C 0.519 177.006 176.300 0.312 0.000 0.970 130 D CA 0.035 54.152 54.000 0.195 0.000 0.874 130 D CB 0.164 41.090 40.800 0.209 0.000 0.982 130 D HN 0.385 nan 8.370 nan 0.000 0.504 131 W N 1.657 122.994 121.300 0.061 0.000 2.274 131 W HA 0.149 4.809 4.660 -0.000 0.000 0.345 131 W C -1.499 175.047 176.519 0.046 0.000 1.265 131 W CA -2.139 55.253 57.345 0.077 0.000 1.293 131 W CB -0.548 29.010 29.460 0.163 0.000 1.175 131 W HN -0.045 nan 8.180 nan 0.000 0.577 132 P HA -0.241 nan 4.420 nan 0.000 0.215 132 P C 1.480 178.848 177.300 0.113 0.000 1.153 132 P CA 2.462 65.628 63.100 0.110 0.000 0.853 132 P CB 0.132 31.862 31.700 0.050 0.000 0.788 133 E N 0.133 120.438 120.200 0.174 0.000 2.153 133 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 133 E C 1.913 178.598 176.600 0.141 0.000 0.988 133 E CA 1.618 58.091 56.400 0.122 0.000 0.811 133 E CB -1.209 28.559 29.700 0.114 0.000 0.746 133 E HN 0.190 nan 8.360 nan 0.000 0.466 134 A N 1.855 124.825 122.820 0.250 0.000 1.929 134 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 134 A C 2.441 179.945 177.584 -0.132 0.000 1.176 134 A CA 0.792 52.819 52.037 -0.017 0.000 0.628 134 A CB -0.636 18.298 19.000 -0.110 0.000 0.816 134 A HN 0.189 nan 8.150 nan 0.000 0.444 135 L N -0.730 120.473 121.223 -0.033 0.000 2.083 135 L HA -0.187 4.152 4.340 -0.000 0.000 0.209 135 L C 3.077 179.888 176.870 -0.099 0.000 1.083 135 L CA 1.014 55.822 54.840 -0.054 0.000 0.752 135 L CB -0.553 41.503 42.059 -0.005 0.000 0.899 135 L HN 0.444 nan 8.230 nan 0.000 0.433 136 A N 0.492 123.253 122.820 -0.098 0.000 1.855 136 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 136 A C 2.209 179.640 177.584 -0.255 0.000 1.191 136 A CA 1.476 53.434 52.037 -0.132 0.000 0.613 136 A CB -0.654 18.285 19.000 -0.101 0.000 0.829 136 A HN 0.304 nan 8.150 nan 0.000 0.442 137 I N -0.439 119.898 120.570 -0.388 0.000 2.179 137 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 137 I C 2.868 178.417 176.117 -0.946 0.000 1.088 137 I CA 1.560 62.401 61.300 -0.767 0.000 1.357 137 I CB -0.305 37.106 38.000 -0.981 0.000 1.051 137 I HN 0.447 nan 8.210 nan 0.000 0.409 138 S N 0.517 115.822 115.700 -0.658 0.000 2.370 138 S HA -0.327 4.143 4.470 -0.000 0.000 0.226 138 S C 2.093 176.602 174.600 -0.151 0.000 1.033 138 S CA 2.170 60.137 58.200 -0.388 0.000 1.011 138 S CB -0.311 62.800 63.200 -0.147 0.000 0.852 138 S HN 0.554 nan 8.310 nan 0.000 0.457 139 Q N 0.413 120.129 119.800 -0.141 0.000 2.124 139 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 139 Q C 2.310 178.291 176.000 -0.032 0.000 0.977 139 Q CA 1.595 57.370 55.803 -0.047 0.000 0.850 139 Q CB -0.281 28.427 28.738 -0.051 0.000 0.901 139 Q HN 0.578 nan 8.270 nan 0.000 0.429 140 R N -0.991 119.443 120.500 -0.111 0.000 2.075 140 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 140 R C 1.649 178.004 176.300 0.093 0.000 1.126 140 R CA 1.647 57.726 56.100 -0.035 0.000 0.963 140 R CB -0.224 30.024 30.300 -0.085 0.000 0.858 140 R HN 0.412 nan 8.270 nan 0.000 0.435 141 W N 1.145 122.283 121.300 -0.269 0.000 2.374 141 W HA -0.089 4.571 4.660 -0.000 0.000 0.288 141 W C 1.979 178.481 176.519 -0.028 0.000 1.218 141 W CA 0.643 57.765 57.345 -0.371 0.000 1.245 141 W CB -0.764 28.040 29.460 -1.094 0.000 1.126 141 W HN 0.280 nan 8.180 nan 0.000 0.545 142 Q N -0.368 119.631 119.800 0.332 0.000 2.226 142 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 142 Q C 1.916 178.037 176.000 0.201 0.000 0.975 142 Q CA 1.367 57.378 55.803 0.347 0.000 0.866 142 Q CB -0.324 28.562 28.738 0.247 0.000 0.915 142 Q HN 0.344 nan 8.270 nan 0.000 0.440 143 Q N -0.328 119.555 119.800 0.138 0.000 2.444 143 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 143 Q C -0.340 175.705 176.000 0.075 0.000 0.948 143 Q CA 0.212 56.068 55.803 0.088 0.000 0.946 143 Q CB 0.576 29.350 28.738 0.059 0.000 1.027 143 Q HN 0.186 nan 8.270 nan 0.000 0.513 144 Q N 0.912 120.766 119.800 0.091 0.000 2.267 144 Q HA 0.072 4.412 4.340 -0.000 0.000 0.255 144 Q C -0.780 175.254 176.000 0.056 0.000 0.923 144 Q CA -0.219 55.612 55.803 0.048 0.000 0.925 144 Q CB 0.936 29.676 28.738 0.003 0.000 1.195 144 Q HN 0.057 nan 8.270 nan 0.000 0.417 145 D N 2.897 123.315 120.400 0.030 0.000 2.554 145 D HA -0.122 4.517 4.640 -0.000 0.000 0.251 145 D C 0.097 176.417 176.300 0.034 0.000 1.213 145 D CA 0.819 54.836 54.000 0.029 0.000 0.900 145 D CB 0.241 41.047 40.800 0.011 0.000 1.135 145 D HN 0.465 nan 8.370 nan 0.000 0.522 146 K N 1.563 121.994 120.400 0.052 0.000 3.185 146 K HA -0.334 3.986 4.320 -0.000 0.000 0.298 146 K C 1.250 177.895 176.600 0.074 0.000 1.178 146 K CA 0.603 56.924 56.287 0.056 0.000 0.882 146 K CB -1.522 30.996 32.500 0.030 0.000 1.218 146 K HN 0.482 nan 8.250 nan 0.000 0.454 147 A N 0.996 123.883 122.820 0.113 0.000 1.873 147 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 147 A C 2.414 180.153 177.584 0.259 0.000 1.193 147 A CA 2.284 54.423 52.037 0.170 0.000 0.629 147 A CB -0.595 18.528 19.000 0.205 0.000 0.826 147 A HN 0.559 nan 8.150 nan 0.000 0.447 148 A N -0.407 122.587 122.820 0.291 0.000 1.969 148 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 148 A C 1.877 179.479 177.584 0.029 0.000 1.169 148 A CA 1.772 53.822 52.037 0.022 0.000 0.635 148 A CB -0.605 18.385 19.000 -0.017 0.000 0.810 148 A HN 0.551 nan 8.150 nan 0.000 0.445 149 N N 0.238 118.979 118.700 0.067 0.000 2.142 149 N HA -0.099 4.640 4.740 -0.000 0.000 0.186 149 N C 1.597 177.136 175.510 0.050 0.000 1.023 149 N CA 1.418 54.508 53.050 0.065 0.000 0.852 149 N CB -0.263 38.259 38.487 0.060 0.000 0.998 149 N HN 0.543 nan 8.380 nan 0.000 0.424 150 K N 0.710 121.129 120.400 0.032 0.000 2.057 150 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 150 K C 1.642 178.240 176.600 -0.005 0.000 1.050 150 K CA 0.725 57.025 56.287 0.021 0.000 0.935 150 K CB 0.023 32.520 32.500 -0.006 0.000 0.715 150 K HN 0.206 nan 8.250 nan 0.000 0.439 151 E N 1.257 121.388 120.200 -0.115 0.000 2.038 151 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 151 E C 2.056 178.452 176.600 -0.341 0.000 1.000 151 E CA 0.759 56.962 56.400 -0.328 0.000 0.803 151 E CB -0.246 28.940 29.700 -0.857 0.000 0.750 151 E HN 0.208 nan 8.360 nan 0.000 0.448 152 L N 1.177 122.232 121.223 -0.279 0.000 2.012 152 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 152 L C 2.244 179.131 176.870 0.027 0.000 1.073 152 L CA 1.804 56.629 54.840 -0.027 0.000 0.748 152 L CB -0.906 41.254 42.059 0.167 0.000 0.891 152 L HN 0.187 nan 8.230 nan 0.000 0.431 153 T N -0.204 114.428 114.554 0.129 0.000 2.759 153 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 153 T C 1.521 176.364 174.700 0.239 0.000 1.042 153 T CA 1.780 64.054 62.100 0.290 0.000 1.140 153 T CB -0.435 68.571 68.868 0.229 0.000 0.864 153 T HN 0.399 nan 8.240 nan 0.000 0.455 154 F N 1.497 121.454 119.950 0.012 0.000 2.163 154 F HA 0.109 4.636 4.527 -0.000 0.000 0.297 154 F C 1.806 177.593 175.800 -0.023 0.000 1.094 154 F CA 0.950 58.952 58.000 0.003 0.000 1.290 154 F CB -0.418 38.556 39.000 -0.043 0.000 1.017 154 F HN 0.031 nan 8.300 nan 0.000 0.483 155 L N -0.182 120.918 121.223 -0.205 0.000 2.093 155 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 155 L C 2.364 179.025 176.870 -0.347 0.000 1.085 155 L CA 0.917 55.565 54.840 -0.321 0.000 0.755 155 L CB -0.609 41.378 42.059 -0.120 0.000 0.904 155 L HN 0.231 nan 8.230 nan 0.000 0.435 156 L N -2.074 118.908 121.223 -0.401 0.000 2.249 156 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 156 L C 1.745 178.105 176.870 -0.850 0.000 1.090 156 L CA 1.059 55.463 54.840 -0.727 0.000 0.802 156 L CB 0.032 41.411 42.059 -1.132 0.000 0.947 156 L HN 0.214 nan 8.230 nan 0.000 0.453 157 F N -2.603 117.298 119.950 -0.082 0.000 2.347 157 F HA 0.113 4.640 4.527 -0.000 0.000 0.266 157 F C 2.479 178.250 175.800 -0.049 0.000 0.884 157 F CA 0.009 57.976 58.000 -0.055 0.000 1.123 157 F CB -0.438 38.540 39.000 -0.038 0.000 1.098 157 F HN -0.310 nan 8.300 nan 0.000 0.803 158 S N 0.250 116.050 115.700 0.166 0.000 2.365 158 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 158 S C 2.099 176.731 174.600 0.053 0.000 1.039 158 S CA 1.559 59.846 58.200 0.145 0.000 1.033 158 S CB -0.857 62.506 63.200 0.271 0.000 0.887 158 S HN 0.556 nan 8.310 nan 0.000 0.447 159 c N 3.152 121.556 118.600 -0.328 0.000 2.413 159 c HA -0.019 4.551 4.570 -0.000 0.000 0.278 159 c C -0.315 173.704 174.090 -0.118 0.000 1.224 159 c CA 1.200 57.285 56.329 -0.407 0.000 1.732 159 c CB -1.569 40.393 42.510 -0.913 0.000 2.050 159 c HN 0.432 nan 8.230 nan 0.000 0.463 160 P HA -0.186 nan 4.420 nan 0.000 0.216 160 P C 1.437 178.761 177.300 0.041 0.000 1.150 160 P CA 1.772 64.855 63.100 -0.029 0.000 0.837 160 P CB -0.578 31.105 31.700 -0.028 0.000 0.786 161 H N 1.015 120.088 119.070 0.005 0.000 2.270 161 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 161 H C 2.181 177.533 175.328 0.039 0.000 1.077 161 H CA 1.589 57.656 56.048 0.031 0.000 1.294 161 H CB 0.036 29.828 29.762 0.051 0.000 1.371 161 H HN -0.048 nan 8.280 nan 0.000 0.491 162 R N 0.146 120.738 120.500 0.153 0.000 2.091 162 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 162 R C 2.550 178.933 176.300 0.139 0.000 1.136 162 R CA 1.142 57.327 56.100 0.142 0.000 0.959 162 R CB -0.652 29.815 30.300 0.278 0.000 0.856 162 R HN 0.260 nan 8.270 nan 0.000 0.437 163 L N 1.484 122.755 121.223 0.080 0.000 1.971 163 L HA -0.271 4.068 4.340 -0.000 0.000 0.215 163 L C 2.849 179.729 176.870 0.017 0.000 1.072 163 L CA 2.769 57.628 54.840 0.032 0.000 0.758 163 L CB -1.022 41.031 42.059 -0.011 0.000 0.889 163 L HN 0.127 nan 8.230 nan 0.000 0.433 164 R N -0.144 120.333 120.500 -0.038 0.000 2.139 164 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 164 R C 2.068 178.312 176.300 -0.093 0.000 1.145 164 R CA 1.890 57.949 56.100 -0.068 0.000 0.976 164 R CB -1.504 28.732 30.300 -0.107 0.000 0.866 164 R HN 0.735 nan 8.270 nan 0.000 0.449 165 E N -0.516 119.590 120.200 -0.157 0.000 2.028 165 E HA -0.115 4.234 4.350 -0.000 0.000 0.190 165 E C 1.946 178.477 176.600 -0.115 0.000 0.984 165 E CA 1.017 57.307 56.400 -0.183 0.000 0.800 165 E CB -0.180 29.357 29.700 -0.270 0.000 0.758 165 E HN 0.742 nan 8.360 nan 0.000 0.448 166 H N 0.275 119.305 119.070 -0.067 0.000 2.422 166 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 166 H C 2.262 177.636 175.328 0.077 0.000 1.098 166 H CA 0.837 56.877 56.048 -0.013 0.000 1.315 166 H CB 0.043 29.695 29.762 -0.184 0.000 1.382 166 H HN 0.067 nan 8.280 nan 0.000 0.523 167 L N 1.117 122.427 121.223 0.146 0.000 2.093 167 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 167 L C 2.814 179.734 176.870 0.083 0.000 1.085 167 L CA 2.136 57.048 54.840 0.121 0.000 0.755 167 L CB -0.692 41.409 42.059 0.071 0.000 0.904 167 L HN 0.407 nan 8.230 nan 0.000 0.435 168 E N -0.258 119.965 120.200 0.038 0.000 2.005 168 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 168 E C 2.332 178.942 176.600 0.017 0.000 0.987 168 E CA 1.438 57.846 56.400 0.013 0.000 0.814 168 E CB -1.080 28.608 29.700 -0.019 0.000 0.772 168 E HN 0.463 nan 8.360 nan 0.000 0.453 169 R N 0.562 121.067 120.500 0.008 0.000 2.346 169 R HA 0.357 4.697 4.340 -0.000 0.000 0.199 169 R C 1.879 178.196 176.300 0.030 0.000 1.015 169 R CA 1.203 57.308 56.100 0.008 0.000 1.058 169 R CB -0.869 29.424 30.300 -0.012 0.000 0.921 169 R HN 0.777 nan 8.270 nan 0.000 0.475 170 G N -2.847 105.992 108.800 0.064 0.000 4.385 170 G HA2 0.321 4.281 3.960 -0.000 0.000 0.283 170 G HA3 0.321 4.281 3.960 -0.000 0.000 0.283 170 G C 1.302 176.191 174.900 -0.017 0.000 1.020 170 G CA 0.590 45.687 45.100 -0.005 0.000 0.790 170 G HN 0.664 nan 8.290 nan 0.000 0.420 171 R N 0.573 121.090 120.500 0.029 0.000 2.211 171 R HA 0.062 4.402 4.340 -0.000 0.000 0.240 171 R C 2.476 178.788 176.300 0.020 0.000 1.144 171 R CA 2.177 58.308 56.100 0.052 0.000 0.992 171 R CB -1.263 29.063 30.300 0.043 0.000 0.869 171 R HN 0.527 nan 8.270 nan 0.000 0.462 172 G N 1.741 110.505 108.800 -0.059 0.000 2.511 172 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.216 172 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.216 172 G C 1.420 176.271 174.900 -0.082 0.000 1.218 172 G CA 1.019 46.068 45.100 -0.086 0.000 0.788 172 G HN 0.723 nan 8.290 nan 0.000 0.560 173 N N 0.538 119.100 118.700 -0.230 0.000 2.453 173 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 173 N C 1.625 177.232 175.510 0.162 0.000 1.041 173 N CA 0.520 53.457 53.050 -0.188 0.000 0.900 173 N CB -0.215 37.934 38.487 -0.564 0.000 0.961 173 N HN 0.219 nan 8.380 nan 0.000 0.443 174 L N 0.588 121.938 121.223 0.212 0.000 2.209 174 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 174 L C 2.480 179.577 176.870 0.379 0.000 1.094 174 L CA 1.460 56.520 54.840 0.367 0.000 0.790 174 L CB -1.586 40.662 42.059 0.315 0.000 0.932 174 L HN 0.472 nan 8.230 nan 0.000 0.447 175 E N -1.317 119.046 120.200 0.271 0.000 2.502 175 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 175 E C 0.469 177.271 176.600 0.337 0.000 1.062 175 E CA -0.371 56.175 56.400 0.243 0.000 0.867 175 E CB -0.895 28.895 29.700 0.151 0.000 0.888 175 E HN 0.375 nan 8.360 nan 0.000 0.510 176 W N 1.245 122.659 121.300 0.190 0.000 2.295 176 W HA 0.359 5.019 4.660 -0.000 0.000 0.335 176 W C -0.201 176.532 176.519 0.357 0.000 1.351 176 W CA -0.224 57.237 57.345 0.193 0.000 1.273 176 W CB 0.249 29.740 29.460 0.052 0.000 1.214 176 W HN -0.051 nan 8.180 nan 0.000 0.563 177 K N 4.386 124.996 120.400 0.351 0.000 2.601 177 K HA 0.201 4.521 4.320 -0.000 0.000 0.249 177 K C -1.472 175.207 176.600 0.131 0.000 0.966 177 K CA -0.619 55.758 56.287 0.150 0.000 0.827 177 K CB 1.494 34.086 32.500 0.153 0.000 1.178 177 K HN 0.259 nan 8.250 nan 0.000 0.437 178 E N 4.624 124.869 120.200 0.074 0.000 2.220 178 E HA 0.319 4.669 4.350 -0.000 0.000 0.256 178 E C -2.609 174.130 176.600 0.232 0.000 0.881 178 E CA -2.460 54.034 56.400 0.156 0.000 0.766 178 E CB 1.219 30.970 29.700 0.085 0.000 1.187 178 E HN 0.161 nan 8.360 nan 0.000 0.419 179 P HA 0.196 nan 4.420 nan 0.000 0.272 179 P C -2.583 174.781 177.300 0.108 0.000 1.223 179 P CA -1.423 61.784 63.100 0.179 0.000 0.784 179 P CB 0.374 32.161 31.700 0.145 0.000 0.923 180 P HA 0.155 nan 4.420 nan 0.000 0.286 180 P C -0.675 176.690 177.300 0.108 0.000 1.261 180 P CA -0.352 62.801 63.100 0.089 0.000 0.821 180 P CB 0.675 32.301 31.700 -0.123 0.000 1.013 181 S N 3.170 118.986 115.700 0.194 0.000 2.452 181 S HA 0.435 4.905 4.470 -0.000 0.000 0.284 181 S C 0.516 175.254 174.600 0.229 0.000 1.171 181 S CA -0.612 57.685 58.200 0.161 0.000 1.064 181 S CB 0.054 63.329 63.200 0.125 0.000 0.967 181 S HN 0.329 nan 8.310 nan 0.000 0.484 182 M N 2.805 122.488 119.600 0.138 0.000 2.409 182 M HA 0.572 5.051 4.480 -0.000 0.000 0.329 182 M C -0.047 176.346 176.300 0.155 0.000 1.180 182 M CA -0.390 54.993 55.300 0.138 0.000 1.053 182 M CB 0.988 33.617 32.600 0.048 0.000 1.586 182 M HN 0.636 nan 8.290 nan 0.000 0.461 183 R N 1.219 121.832 120.500 0.188 0.000 2.535 183 R HA 0.680 5.020 4.340 -0.000 0.000 0.274 183 R C -2.167 174.223 176.300 0.150 0.000 1.090 183 R CA -0.575 55.629 56.100 0.173 0.000 0.930 183 R CB 1.724 32.174 30.300 0.251 0.000 1.223 183 R HN 0.584 nan 8.270 nan 0.000 0.441 184 L N 3.447 124.742 121.223 0.120 0.000 2.404 184 L HA 0.596 4.936 4.340 -0.000 0.000 0.272 184 L C -1.515 175.425 176.870 0.116 0.000 0.980 184 L CA -0.164 54.753 54.840 0.127 0.000 0.836 184 L CB 1.436 43.569 42.059 0.125 0.000 1.238 184 L HN 0.557 nan 8.230 nan 0.000 0.408 185 K N 4.205 124.674 120.400 0.115 0.000 2.375 185 K HA 0.912 5.232 4.320 -0.000 0.000 0.249 185 K C -1.210 175.431 176.600 0.070 0.000 0.942 185 K CA -0.953 55.387 56.287 0.088 0.000 0.806 185 K CB 2.413 34.965 32.500 0.086 0.000 1.227 185 K HN 0.622 nan 8.250 nan 0.000 0.430 186 A N 2.537 125.388 122.820 0.052 0.000 2.318 186 A HA 0.656 4.975 4.320 -0.000 0.000 0.324 186 A C -0.701 176.899 177.584 0.026 0.000 1.170 186 A CA -0.692 51.362 52.037 0.027 0.000 0.810 186 A CB 0.837 19.854 19.000 0.027 0.000 1.198 186 A HN 0.721 nan 8.150 nan 0.000 0.484 187 R N 1.926 122.435 120.500 0.016 0.000 2.771 187 R HA 0.579 4.919 4.340 -0.000 0.000 0.274 187 R C -3.032 173.279 176.300 0.018 0.000 0.987 187 R CA -1.846 54.267 56.100 0.020 0.000 0.908 187 R CB 2.886 33.201 30.300 0.025 0.000 1.213 187 R HN 0.539 nan 8.270 nan 0.000 0.468 188 P HA 0.163 nan 4.420 nan 0.000 0.284 188 P C -0.809 176.512 177.300 0.034 0.000 1.253 188 P CA -0.174 62.944 63.100 0.030 0.000 0.800 188 P CB 1.817 33.532 31.700 0.025 0.000 0.961 189 S N 1.368 117.099 115.700 0.051 0.000 4.094 189 S HA 0.399 4.869 4.470 -0.000 0.000 0.236 189 S C 0.436 175.080 174.600 0.074 0.000 1.056 189 S CA -0.399 57.832 58.200 0.051 0.000 1.564 189 S CB -0.712 62.513 63.200 0.041 0.000 1.097 189 S HN 0.552 nan 8.310 nan 0.000 0.734 190 S N 2.862 118.619 115.700 0.095 0.000 2.553 190 S HA 0.142 4.612 4.470 -0.000 0.000 0.293 190 S C -2.617 172.055 174.600 0.121 0.000 1.296 190 S CA -0.485 57.785 58.200 0.116 0.000 1.046 190 S CB -0.894 62.402 63.200 0.160 0.000 0.810 190 S HN 0.396 nan 8.310 nan 0.000 0.505 191 P HA 0.207 nan 4.420 nan 0.000 0.261 191 P C 0.982 178.215 177.300 -0.112 0.000 1.183 191 P CA 1.426 64.520 63.100 -0.009 0.000 0.761 191 P CB -0.069 31.623 31.700 -0.013 0.000 0.785 192 G N 1.226 109.915 108.800 -0.186 0.000 2.176 192 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 192 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 192 G C -0.155 174.346 174.900 -0.665 0.000 0.979 192 G CA -0.486 44.355 45.100 -0.431 0.000 0.641 192 G HN 0.459 nan 8.290 nan 0.000 0.530 193 F N 0.342 120.284 119.950 -0.013 0.000 2.626 193 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 193 F C 0.281 176.060 175.800 -0.035 0.000 1.088 193 F CA -0.679 57.305 58.000 -0.027 0.000 0.949 193 F CB 2.430 41.410 39.000 -0.033 0.000 1.322 193 F HN 0.106 nan 8.300 nan 0.000 0.461 194 S N 0.804 116.609 115.700 0.175 0.000 2.570 194 S HA 0.661 5.131 4.470 -0.000 0.000 0.286 194 S C -1.386 173.205 174.600 -0.014 0.000 1.099 194 S CA -0.894 57.339 58.200 0.055 0.000 0.913 194 S CB 2.219 65.433 63.200 0.023 0.000 1.085 194 S HN 0.563 nan 8.310 nan 0.000 0.480 195 V N 3.000 122.891 119.914 -0.039 0.000 2.417 195 V HA 0.591 4.710 4.120 -0.000 0.000 0.291 195 V C -1.176 174.856 176.094 -0.102 0.000 1.024 195 V CA -0.794 61.449 62.300 -0.095 0.000 0.861 195 V CB 0.823 32.609 31.823 -0.062 0.000 0.985 195 V HN 0.839 nan 8.190 nan 0.000 0.436 196 L N 6.295 127.400 121.223 -0.197 0.000 2.264 196 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 196 L C 0.105 176.944 176.870 -0.050 0.000 1.044 196 L CA -0.028 54.722 54.840 -0.150 0.000 0.807 196 L CB 1.753 43.628 42.059 -0.308 0.000 1.192 196 L HN 0.690 nan 8.230 nan 0.000 0.425 197 T N 2.164 116.764 114.554 0.076 0.000 2.786 197 T HA 0.203 4.553 4.350 -0.000 0.000 0.283 197 T C -0.763 174.057 174.700 0.201 0.000 0.992 197 T CA -0.314 61.873 62.100 0.144 0.000 0.954 197 T CB 1.166 70.094 68.868 0.100 0.000 0.934 197 T HN 0.545 nan 8.240 nan 0.000 0.440 198 c N 4.425 123.173 118.600 0.247 0.000 2.271 198 c HA 0.696 5.266 4.570 -0.000 0.000 0.323 198 c C 0.232 174.337 174.090 0.026 0.000 1.245 198 c CA -0.337 56.066 56.329 0.123 0.000 1.548 198 c CB -1.221 41.282 42.510 -0.012 0.000 2.214 198 c HN 0.928 nan 8.230 nan 0.000 0.477 199 S N 3.527 119.242 115.700 0.026 0.000 2.537 199 S HA 0.854 5.324 4.470 -0.000 0.000 0.301 199 S C -0.390 174.118 174.600 -0.153 0.000 1.092 199 S CA -0.534 57.585 58.200 -0.134 0.000 1.048 199 S CB 1.716 64.849 63.200 -0.113 0.000 1.053 199 S HN 1.064 nan 8.310 nan 0.000 0.501 200 A N 2.283 124.857 122.820 -0.410 0.000 2.319 200 A HA 0.805 5.125 4.320 -0.000 0.000 0.310 200 A C -1.214 176.216 177.584 -0.258 0.000 1.152 200 A CA -0.556 51.366 52.037 -0.191 0.000 0.783 200 A CB 0.208 19.051 19.000 -0.261 0.000 1.184 200 A HN 0.609 nan 8.150 nan 0.000 0.474 201 F N 1.087 121.112 119.950 0.125 0.000 2.480 201 F HA 0.512 5.039 4.527 -0.000 0.000 0.329 201 F C 1.206 177.109 175.800 0.172 0.000 1.091 201 F CA -0.358 57.742 58.000 0.168 0.000 0.972 201 F CB 2.048 41.136 39.000 0.148 0.000 1.150 201 F HN 0.606 nan 8.300 nan 0.000 0.467 202 S N 2.190 118.024 115.700 0.224 0.000 3.356 202 S HA -0.217 4.253 4.470 -0.000 0.000 0.376 202 S C -0.603 174.057 174.600 0.100 0.000 0.924 202 S CA 0.446 58.699 58.200 0.087 0.000 1.316 202 S CB -1.746 61.550 63.200 0.160 0.000 0.922 202 S HN 0.575 nan 8.310 nan 0.000 0.553 203 F N -0.634 119.330 119.950 0.024 0.000 2.598 203 F HA 0.921 5.448 4.527 -0.000 0.000 0.327 203 F C -0.595 175.234 175.800 0.049 0.000 1.057 203 F CA -1.546 56.413 58.000 -0.068 0.000 0.957 203 F CB 1.086 39.875 39.000 -0.351 0.000 1.278 203 F HN 0.105 nan 8.300 nan 0.000 0.484 204 Y N 1.481 121.844 120.300 0.106 0.000 2.521 204 Y HA 0.445 4.995 4.550 -0.000 0.000 0.328 204 Y C -2.941 173.051 175.900 0.154 0.000 1.151 204 Y CA -2.189 55.895 58.100 -0.026 0.000 1.054 204 Y CB 2.384 40.292 38.460 -0.920 0.000 1.338 204 Y HN 0.528 nan 8.280 nan 0.000 0.453 205 P HA 0.147 nan 4.420 nan 0.000 0.273 205 P C -2.407 174.782 177.300 -0.184 0.000 1.250 205 P CA -1.015 61.539 63.100 -0.911 0.000 0.793 205 P CB 0.712 32.154 31.700 -0.430 0.000 1.011 206 P HA -0.110 nan 4.420 nan 0.000 0.221 206 P C 0.033 177.412 177.300 0.132 0.000 1.145 206 P CA 1.333 64.268 63.100 -0.274 0.000 0.795 206 P CB -0.021 31.160 31.700 -0.865 0.000 0.775 207 E N 0.589 120.803 120.200 0.022 0.000 2.159 207 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 207 E C -0.076 176.571 176.600 0.078 0.000 1.138 207 E CA 0.154 56.549 56.400 -0.009 0.000 0.915 207 E CB -0.283 29.374 29.700 -0.073 0.000 1.028 207 E HN 0.182 nan 8.360 nan 0.000 0.423 208 L N 2.341 123.577 121.223 0.022 0.000 2.350 208 L HA 0.493 4.832 4.340 -0.000 0.000 0.260 208 L C -1.286 175.521 176.870 -0.106 0.000 1.015 208 L CA -0.556 54.226 54.840 -0.097 0.000 0.821 208 L CB 1.819 43.593 42.059 -0.475 0.000 1.370 208 L HN 0.392 nan 8.230 nan 0.000 0.416 209 Q N 3.536 123.257 119.800 -0.131 0.000 2.271 209 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 209 Q C -1.775 174.142 176.000 -0.138 0.000 1.021 209 Q CA -0.530 55.205 55.803 -0.113 0.000 0.802 209 Q CB 2.724 31.408 28.738 -0.091 0.000 1.282 209 Q HN 0.523 nan 8.270 nan 0.000 0.431 210 L N 1.874 123.014 121.223 -0.138 0.000 2.342 210 L HA 0.785 5.125 4.340 -0.000 0.000 0.271 210 L C -0.521 176.233 176.870 -0.193 0.000 1.008 210 L CA -0.881 53.839 54.840 -0.200 0.000 0.818 210 L CB 2.043 43.965 42.059 -0.228 0.000 1.296 210 L HN 0.475 nan 8.230 nan 0.000 0.427 211 R N 1.113 121.444 120.500 -0.281 0.000 2.680 211 R HA 0.596 4.936 4.340 -0.000 0.000 0.269 211 R C -1.977 174.132 176.300 -0.318 0.000 1.026 211 R CA -0.465 55.523 56.100 -0.188 0.000 0.889 211 R CB 1.540 31.795 30.300 -0.075 0.000 1.241 211 R HN 0.284 nan 8.270 nan 0.000 0.463 212 F N 2.937 122.919 119.950 0.053 0.000 2.458 212 F HA 0.594 5.121 4.527 -0.000 0.000 0.330 212 F C -0.252 175.608 175.800 0.100 0.000 1.082 212 F CA -0.579 57.485 58.000 0.107 0.000 0.995 212 F CB 1.524 40.621 39.000 0.163 0.000 1.170 212 F HN 0.112 nan 8.300 nan 0.000 0.478 213 L N 2.697 124.088 121.223 0.280 0.000 2.370 213 L HA 0.576 4.916 4.340 -0.000 0.000 0.266 213 L C -0.401 176.469 176.870 0.001 0.000 1.002 213 L CA -0.925 53.984 54.840 0.114 0.000 0.818 213 L CB 2.295 44.384 42.059 0.050 0.000 1.325 213 L HN 0.489 nan 8.230 nan 0.000 0.418 214 R N 2.340 122.753 120.500 -0.146 0.000 2.312 214 R HA 0.280 4.620 4.340 -0.000 0.000 0.310 214 R C 0.192 176.348 176.300 -0.239 0.000 1.064 214 R CA 0.785 56.642 56.100 -0.406 0.000 0.983 214 R CB 0.688 30.701 30.300 -0.479 0.000 1.139 214 R HN 0.923 nan 8.270 nan 0.000 0.536 215 N N 1.645 120.240 118.700 -0.174 0.000 2.740 215 N HA -0.218 4.521 4.740 -0.000 0.000 0.248 215 N C 0.877 176.344 175.510 -0.071 0.000 1.062 215 N CA 1.463 54.452 53.050 -0.101 0.000 0.704 215 N CB -1.998 36.394 38.487 -0.158 0.000 0.968 215 N HN 1.015 nan 8.380 nan 0.000 0.547 216 G N -2.296 106.475 108.800 -0.049 0.000 2.241 216 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.244 216 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.244 216 G C 0.177 175.057 174.900 -0.034 0.000 0.998 216 G CA 0.432 45.513 45.100 -0.032 0.000 0.621 216 G HN 1.417 nan 8.290 nan 0.000 0.519 217 L N 1.387 122.578 121.223 -0.053 0.000 2.395 217 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 217 L C 1.180 178.039 176.870 -0.018 0.000 1.133 217 L CA -0.258 54.556 54.840 -0.042 0.000 0.812 217 L CB 1.382 43.404 42.059 -0.062 0.000 1.125 217 L HN 0.327 nan 8.230 nan 0.000 0.452 218 A N 2.671 125.490 122.820 -0.001 0.000 2.410 218 A HA 0.564 4.884 4.320 -0.000 0.000 0.292 218 A C 0.355 177.967 177.584 0.047 0.000 1.232 218 A CA -0.106 51.945 52.037 0.024 0.000 0.893 218 A CB 0.007 19.017 19.000 0.016 0.000 1.131 218 A HN 0.815 nan 8.150 nan 0.000 0.530 219 A N 2.835 125.713 122.820 0.097 0.000 2.388 219 A HA 0.814 5.134 4.320 -0.000 0.000 0.280 219 A C 0.981 178.658 177.584 0.154 0.000 1.377 219 A CA 0.065 52.191 52.037 0.150 0.000 0.863 219 A CB -0.334 18.835 19.000 0.280 0.000 1.416 219 A HN 1.385 nan 8.150 nan 0.000 0.517 220 G N -1.644 107.260 108.800 0.173 0.000 2.588 220 G HA2 0.453 4.413 3.960 -0.000 0.000 0.281 220 G HA3 0.453 4.413 3.960 -0.000 0.000 0.281 220 G C 0.076 175.111 174.900 0.225 0.000 1.236 220 G CA 0.471 45.657 45.100 0.144 0.000 0.969 220 G HN 1.307 nan 8.290 nan 0.000 0.504 221 T N -1.534 113.115 114.554 0.158 0.000 3.149 221 T HA 0.558 4.907 4.350 -0.000 0.000 0.373 221 T C 0.944 175.745 174.700 0.168 0.000 1.364 221 T CA 0.136 62.334 62.100 0.162 0.000 1.110 221 T CB 0.374 69.284 68.868 0.069 0.000 1.127 221 T HN 0.889 nan 8.240 nan 0.000 0.576 222 G N 1.905 110.876 108.800 0.286 0.000 2.777 222 G HA2 0.369 4.329 3.960 -0.000 0.000 0.286 222 G HA3 0.369 4.329 3.960 -0.000 0.000 0.286 222 G C 0.305 175.270 174.900 0.107 0.000 1.283 222 G CA -0.134 45.065 45.100 0.164 0.000 1.060 222 G HN 1.273 nan 8.290 nan 0.000 0.641 223 Q N -0.639 119.197 119.800 0.060 0.000 2.323 223 Q HA 0.575 4.915 4.340 -0.000 0.000 0.257 223 Q C 0.275 176.318 176.000 0.072 0.000 1.022 223 Q CA -0.103 55.728 55.803 0.048 0.000 0.919 223 Q CB 0.957 29.705 28.738 0.018 0.000 1.220 223 Q HN 1.688 nan 8.270 nan 0.000 0.427 224 G N 1.810 110.658 108.800 0.079 0.000 2.638 224 G HA2 0.595 4.555 3.960 -0.000 0.000 0.302 224 G HA3 0.595 4.555 3.960 -0.000 0.000 0.302 224 G C -1.081 173.887 174.900 0.113 0.000 1.365 224 G CA -0.518 44.639 45.100 0.096 0.000 0.987 224 G HN 0.614 nan 8.290 nan 0.000 0.495 225 D N -0.247 120.232 120.400 0.132 0.000 2.506 225 D HA 0.625 5.265 4.640 -0.000 0.000 0.272 225 D C -1.106 175.365 176.300 0.285 0.000 1.214 225 D CA 0.103 54.207 54.000 0.173 0.000 1.067 225 D CB 1.944 42.827 40.800 0.139 0.000 1.117 225 D HN 0.227 nan 8.370 nan 0.000 0.578 226 F N -1.165 118.846 119.950 0.102 0.000 2.654 226 F HA 0.457 4.984 4.527 -0.000 0.000 0.314 226 F C -0.777 175.120 175.800 0.161 0.000 1.116 226 F CA -0.179 57.904 58.000 0.137 0.000 1.017 226 F CB 1.857 40.918 39.000 0.102 0.000 1.285 226 F HN 0.407 nan 8.300 nan 0.000 0.448 227 G N 4.306 112.989 108.800 -0.195 0.000 2.623 227 G HA2 0.646 4.605 3.960 -0.000 0.000 0.290 227 G HA3 0.646 4.605 3.960 -0.000 0.000 0.290 227 G C -3.560 171.281 174.900 -0.099 0.000 1.437 227 G CA -1.321 43.773 45.100 -0.011 0.000 0.798 227 G HN 0.333 nan 8.290 nan 0.000 0.488 228 P HA 0.377 nan 4.420 nan 0.000 0.281 228 P C -1.006 176.141 177.300 -0.254 0.000 1.264 228 P CA -0.666 62.245 63.100 -0.315 0.000 0.824 228 P CB 1.719 33.305 31.700 -0.190 0.000 1.092 229 N N -0.697 117.816 118.700 -0.313 0.000 2.362 229 N HA 0.102 4.841 4.740 -0.000 0.000 0.299 229 N C 1.282 176.714 175.510 -0.130 0.000 1.170 229 N CA -0.412 52.533 53.050 -0.175 0.000 0.825 229 N CB 1.424 39.825 38.487 -0.144 0.000 1.299 229 N HN 0.387 nan 8.380 nan 0.000 0.502 230 S N -0.230 115.426 115.700 -0.072 0.000 2.462 230 S HA -0.210 4.260 4.470 -0.000 0.000 0.243 230 S C 0.796 175.374 174.600 -0.037 0.000 1.003 230 S CA 1.521 59.693 58.200 -0.047 0.000 0.970 230 S CB -0.276 62.904 63.200 -0.033 0.000 0.762 230 S HN 0.696 nan 8.310 nan 0.000 0.510 231 D N -0.471 119.911 120.400 -0.029 0.000 2.340 231 D HA 0.280 4.920 4.640 -0.000 0.000 0.217 231 D C 1.421 177.757 176.300 0.060 0.000 1.081 231 D CA 0.564 54.570 54.000 0.011 0.000 0.842 231 D CB -0.359 40.469 40.800 0.046 0.000 0.934 231 D HN 0.593 nan 8.370 nan 0.000 0.511 232 G N 0.368 109.158 108.800 -0.016 0.000 2.241 232 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 232 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 232 G C 0.546 175.372 174.900 -0.124 0.000 0.998 232 G CA 0.458 45.568 45.100 0.017 0.000 0.621 232 G HN 0.813 nan 8.290 nan 0.000 0.519 233 S N -0.229 115.410 115.700 -0.101 0.000 2.661 233 S HA 0.828 5.297 4.470 -0.000 0.000 0.265 233 S C -0.005 174.145 174.600 -0.751 0.000 1.225 233 S CA -0.212 57.869 58.200 -0.198 0.000 0.986 233 S CB 1.234 64.416 63.200 -0.030 0.000 1.008 233 S HN 0.583 nan 8.310 nan 0.000 0.565 234 F N -1.039 118.554 119.950 -0.594 0.000 2.654 234 F HA 0.590 5.117 4.527 -0.000 0.000 0.334 234 F C 0.077 175.166 175.800 -1.185 0.000 1.078 234 F CA -0.841 56.605 58.000 -0.924 0.000 0.986 234 F CB 1.590 39.946 39.000 -1.074 0.000 1.362 234 F HN 0.845 nan 8.300 nan 0.000 0.498 235 H N 0.075 118.688 119.070 -0.762 0.000 2.717 235 H HA 0.828 5.384 4.556 -0.000 0.000 0.366 235 H C -1.591 173.541 175.328 -0.326 0.000 1.132 235 H CA -0.517 55.262 56.048 -0.448 0.000 1.180 235 H CB 1.647 31.203 29.762 -0.345 0.000 1.678 235 H HN 0.867 nan 8.280 nan 0.000 0.537 236 A N 2.672 125.176 122.820 -0.527 0.000 2.566 236 A HA 0.748 5.067 4.320 -0.000 0.000 0.292 236 A C -1.157 176.209 177.584 -0.364 0.000 1.112 236 A CA -0.126 51.788 52.037 -0.205 0.000 0.707 236 A CB 1.467 20.557 19.000 0.150 0.000 1.302 236 A HN 1.062 nan 8.150 nan 0.000 0.409 237 S N -0.305 115.338 115.700 -0.094 0.000 2.543 237 S HA 0.771 5.241 4.470 -0.000 0.000 0.274 237 S C -1.106 173.522 174.600 0.047 0.000 1.149 237 S CA -0.050 58.116 58.200 -0.056 0.000 0.866 237 S CB 1.491 64.687 63.200 -0.007 0.000 1.111 237 S HN 1.728 nan 8.310 nan 0.000 0.457 238 S N 1.218 116.971 115.700 0.089 0.000 2.575 238 S HA 0.772 5.242 4.470 -0.000 0.000 0.278 238 S C -1.091 173.674 174.600 0.275 0.000 1.139 238 S CA -0.411 57.895 58.200 0.176 0.000 0.954 238 S CB 1.702 65.009 63.200 0.179 0.000 1.054 238 S HN 0.806 nan 8.310 nan 0.000 0.483 239 S N 2.750 118.548 115.700 0.164 0.000 2.537 239 S HA 0.810 5.279 4.470 -0.000 0.000 0.301 239 S C -1.261 173.273 174.600 -0.111 0.000 1.092 239 S CA -0.539 57.687 58.200 0.043 0.000 1.048 239 S CB 1.405 64.610 63.200 0.009 0.000 1.053 239 S HN 0.648 nan 8.310 nan 0.000 0.501 240 L N 2.275 123.283 121.223 -0.358 0.000 2.431 240 L HA 0.571 4.911 4.340 -0.000 0.000 0.266 240 L C -0.726 175.895 176.870 -0.414 0.000 0.978 240 L CA -0.014 54.528 54.840 -0.497 0.000 0.822 240 L CB 2.274 43.707 42.059 -1.044 0.000 1.310 240 L HN 0.577 nan 8.230 nan 0.000 0.409 241 T N 4.236 118.596 114.554 -0.324 0.000 2.767 241 T HA 0.636 4.986 4.350 -0.000 0.000 0.288 241 T C -0.508 174.009 174.700 -0.305 0.000 0.963 241 T CA -0.215 61.709 62.100 -0.293 0.000 1.019 241 T CB 0.985 69.671 68.868 -0.303 0.000 0.923 241 T HN 0.603 nan 8.240 nan 0.000 0.468 242 V N 1.200 120.983 119.914 -0.218 0.000 3.040 242 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 242 V C -0.877 175.346 176.094 0.214 0.000 1.115 242 V CA -1.677 60.563 62.300 -0.100 0.000 0.998 242 V CB 1.777 33.393 31.823 -0.346 0.000 1.042 242 V HN 0.704 nan 8.190 nan 0.000 0.433 243 K N 1.960 122.563 120.400 0.339 0.000 2.401 243 K HA 0.397 4.717 4.320 -0.000 0.000 0.278 243 K C 0.344 177.019 176.600 0.126 0.000 1.018 243 K CA 0.200 56.679 56.287 0.320 0.000 0.981 243 K CB 0.385 33.005 32.500 0.199 0.000 0.933 243 K HN 0.743 nan 8.250 nan 0.000 0.477 244 S N 1.850 117.572 115.700 0.038 0.000 2.563 244 S HA 0.214 4.684 4.470 -0.000 0.000 0.294 244 S C 1.488 176.110 174.600 0.037 0.000 1.279 244 S CA 0.711 58.924 58.200 0.022 0.000 1.069 244 S CB 0.288 63.475 63.200 -0.020 0.000 0.828 244 S HN 0.918 nan 8.310 nan 0.000 0.497 245 G N 3.025 111.862 108.800 0.062 0.000 2.217 245 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 245 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 245 G C 0.255 175.194 174.900 0.065 0.000 0.990 245 G CA 0.288 45.450 45.100 0.104 0.000 0.627 245 G HN 0.662 nan 8.290 nan 0.000 0.522 246 D N 0.413 120.825 120.400 0.019 0.000 2.369 246 D HA 0.356 4.996 4.640 -0.000 0.000 0.211 246 D C 1.976 178.231 176.300 -0.074 0.000 1.077 246 D CA 0.597 54.595 54.000 -0.003 0.000 0.842 246 D CB 0.150 41.094 40.800 0.241 0.000 0.947 246 D HN 0.531 nan 8.370 nan 0.000 0.509 247 E N -0.168 119.992 120.200 -0.066 0.000 2.033 247 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 247 E C 1.591 178.223 176.600 0.054 0.000 1.011 247 E CA 1.479 57.897 56.400 0.030 0.000 0.815 247 E CB -0.586 29.148 29.700 0.057 0.000 0.755 247 E HN 0.639 nan 8.360 nan 0.000 0.451 248 H N -1.117 117.929 119.070 -0.040 0.000 2.541 248 H HA -0.031 4.524 4.556 -0.000 0.000 0.289 248 H C 1.029 176.365 175.328 0.015 0.000 1.054 248 H CA 1.288 57.313 56.048 -0.038 0.000 1.250 248 H CB -0.240 29.456 29.762 -0.111 0.000 1.369 248 H HN 0.228 nan 8.280 nan 0.000 0.578 249 H N -0.508 118.463 119.070 -0.165 0.000 2.547 249 H HA 0.100 4.656 4.556 -0.000 0.000 0.266 249 H C -0.434 174.751 175.328 -0.238 0.000 0.988 249 H CA 0.019 55.949 56.048 -0.197 0.000 1.147 249 H CB -0.218 29.345 29.762 -0.332 0.000 1.365 249 H HN 0.435 nan 8.280 nan 0.000 0.589 250 Y N -0.606 119.749 120.300 0.093 0.000 2.457 250 Y HA 0.379 4.929 4.550 -0.000 0.000 0.333 250 Y C 0.290 176.276 175.900 0.143 0.000 1.119 250 Y CA -0.822 57.356 58.100 0.130 0.000 1.143 250 Y CB 1.469 40.010 38.460 0.135 0.000 1.230 250 Y HN -0.078 nan 8.280 nan 0.000 0.469 251 C N 0.802 120.281 119.300 0.298 0.000 2.712 251 C HA 0.611 5.071 4.460 -0.000 0.000 0.308 251 C C -0.546 174.542 174.990 0.164 0.000 1.201 251 C CA -1.336 57.793 59.018 0.185 0.000 1.554 251 C CB 1.062 28.858 27.740 0.093 0.000 2.117 251 C HN 0.969 nan 8.230 nan 0.000 0.480 252 c N 4.618 123.241 118.600 0.039 0.000 2.322 252 c HA 0.759 5.329 4.570 -0.000 0.000 0.324 252 c C -0.575 173.427 174.090 -0.146 0.000 1.284 252 c CA -0.345 55.875 56.329 -0.181 0.000 1.606 252 c CB -0.960 41.423 42.510 -0.212 0.000 2.251 252 c HN 0.743 nan 8.230 nan 0.000 0.502 253 I N 6.890 127.347 120.570 -0.187 0.000 2.404 253 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 253 I C -0.002 176.024 176.117 -0.152 0.000 0.992 253 I CA -0.387 60.839 61.300 -0.124 0.000 1.149 253 I CB 1.217 39.166 38.000 -0.085 0.000 1.315 253 I HN 0.451 nan 8.210 nan 0.000 0.446 254 V N 6.670 126.512 119.914 -0.119 0.000 2.540 254 V HA 0.453 4.572 4.120 -0.000 0.000 0.302 254 V C -0.736 175.304 176.094 -0.091 0.000 1.035 254 V CA -0.282 61.939 62.300 -0.131 0.000 0.873 254 V CB 2.133 33.864 31.823 -0.152 0.000 0.992 254 V HN 0.844 nan 8.190 nan 0.000 0.428 255 Q N 4.919 124.665 119.800 -0.089 0.000 2.325 255 Q HA 0.455 4.795 4.340 -0.000 0.000 0.270 255 Q C -1.879 174.108 176.000 -0.022 0.000 1.020 255 Q CA -0.466 55.303 55.803 -0.056 0.000 0.785 255 Q CB 1.598 30.297 28.738 -0.065 0.000 1.259 255 Q HN 1.043 nan 8.270 nan 0.000 0.452 256 H N 1.157 120.148 119.070 -0.131 0.000 3.038 256 H HA 0.452 5.008 4.556 -0.000 0.000 0.362 256 H C -0.011 175.264 175.328 -0.088 0.000 1.167 256 H CA 0.409 56.373 56.048 -0.140 0.000 1.197 256 H CB 1.610 31.255 29.762 -0.195 0.000 1.840 256 H HN 0.616 nan 8.280 nan 0.000 0.540 257 A N 2.780 125.182 122.820 -0.696 0.000 2.084 257 A HA -0.086 4.234 4.320 -0.000 0.000 0.221 257 A C 2.020 179.416 177.584 -0.312 0.000 1.161 257 A CA 1.775 53.528 52.037 -0.474 0.000 0.653 257 A CB -0.919 17.795 19.000 -0.476 0.000 0.802 257 A HN 0.796 nan 8.150 nan 0.000 0.457 258 G N -1.324 107.307 108.800 -0.281 0.000 3.088 258 G HA2 0.422 4.382 3.960 -0.000 0.000 0.212 258 G HA3 0.422 4.382 3.960 -0.000 0.000 0.212 258 G C 0.199 175.162 174.900 0.104 0.000 1.173 258 G CA -0.185 44.959 45.100 0.073 0.000 0.779 258 G HN 0.367 nan 8.290 nan 0.000 0.540 259 L N -0.082 121.174 121.223 0.054 0.000 2.365 259 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 259 L C 1.400 178.274 176.870 0.008 0.000 1.000 259 L CA -1.017 53.849 54.840 0.043 0.000 0.819 259 L CB 2.124 44.210 42.059 0.044 0.000 1.284 259 L HN 0.021 nan 8.230 nan 0.000 0.418 260 A N 2.785 125.612 122.820 0.012 0.000 2.067 260 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 260 A C 0.575 178.155 177.584 -0.006 0.000 1.158 260 A CA 1.130 53.168 52.037 0.002 0.000 0.661 260 A CB -0.146 18.859 19.000 0.008 0.000 0.801 260 A HN 0.808 nan 8.150 nan 0.000 0.452 261 Q N -2.238 117.560 119.800 -0.004 0.000 2.522 261 Q HA 0.493 4.833 4.340 -0.000 0.000 0.285 261 Q C -3.179 172.814 176.000 -0.012 0.000 0.982 261 Q CA -2.375 53.421 55.803 -0.011 0.000 0.805 261 Q CB 0.357 29.090 28.738 -0.007 0.000 1.457 261 Q HN -0.083 nan 8.270 nan 0.000 0.394 262 P HA -0.026 nan 4.420 nan 0.000 0.261 262 P C -1.193 176.095 177.300 -0.020 0.000 1.173 262 P CA -0.088 62.997 63.100 -0.026 0.000 0.760 262 P CB 0.208 31.890 31.700 -0.030 0.000 0.783 263 L N 4.905 126.113 121.223 -0.025 0.000 2.289 263 L HA 0.360 4.700 4.340 -0.000 0.000 0.285 263 L C 0.088 176.943 176.870 -0.025 0.000 1.049 263 L CA -0.263 54.566 54.840 -0.018 0.000 0.804 263 L CB 0.533 42.583 42.059 -0.015 0.000 1.195 263 L HN 0.265 nan 8.230 nan 0.000 0.428 264 R N 3.920 124.413 120.500 -0.011 0.000 2.368 264 R HA 0.702 5.042 4.340 -0.000 0.000 0.302 264 R C -1.318 174.985 176.300 0.005 0.000 1.002 264 R CA -0.824 55.272 56.100 -0.007 0.000 0.929 264 R CB 1.759 32.062 30.300 0.005 0.000 1.073 264 R HN 0.494 nan 8.270 nan 0.000 0.464 265 V N 2.521 122.440 119.914 0.008 0.000 2.483 265 V HA 0.287 4.407 4.120 -0.000 0.000 0.297 265 V C -0.295 175.834 176.094 0.060 0.000 1.027 265 V CA -0.810 61.507 62.300 0.028 0.000 0.855 265 V CB 1.690 33.524 31.823 0.018 0.000 0.995 265 V HN 0.726 nan 8.190 nan 0.000 0.424 266 E N 2.461 122.702 120.200 0.068 0.000 2.232 266 E HA 0.650 5.000 4.350 -0.000 0.000 0.264 266 E C -0.453 176.204 176.600 0.095 0.000 0.973 266 E CA -0.600 55.855 56.400 0.091 0.000 0.849 266 E CB 1.784 31.531 29.700 0.079 0.000 1.198 266 E HN 0.569 nan 8.360 nan 0.000 0.407 267 L N 0.000 121.291 121.223 0.113 0.000 2.949 267 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 267 L CA 0.000 54.901 54.840 0.102 0.000 0.813 267 L CB 0.000 42.130 42.059 0.118 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502