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 2vxu_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQDIG SKLYWLQQEP DGTFKRLIYA DATA SEQUENCE TSSLDSGVPK RFSGSRSGSD YSLTISSLES EDFVDYYcLQ YASSPYTFGG DATA SEQUENCE GTKLAIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 2.333 122.893 120.570 -0.016 0.000 2.517 2 I HA 0.014 4.184 4.170 0.000 0.000 0.285 2 I C 0.314 176.419 176.117 -0.019 0.000 1.106 2 I CA -0.025 61.258 61.300 -0.027 0.000 1.402 2 I CB 0.339 38.306 38.000 -0.054 0.000 1.399 2 I HN 0.037 nan 8.210 nan 0.000 0.535 3 Q N 7.499 127.293 119.800 -0.009 0.000 2.274 3 Q HA 0.411 4.751 4.340 0.000 0.000 0.256 3 Q C -0.637 175.360 176.000 -0.004 0.000 0.927 3 Q CA -0.509 55.297 55.803 0.006 0.000 0.939 3 Q CB 1.954 30.703 28.738 0.019 0.000 1.201 3 Q HN 0.478 nan 8.270 nan 0.000 0.426 4 M N 2.440 122.040 119.600 -0.001 0.000 2.061 4 M HA 0.240 4.720 4.480 0.000 0.000 0.346 4 M C -0.356 175.969 176.300 0.042 0.000 1.112 4 M CA -0.322 54.972 55.300 -0.011 0.000 1.021 4 M CB 0.742 33.310 32.600 -0.053 0.000 1.530 4 M HN 0.280 nan 8.290 nan 0.000 0.437 5 T N 3.432 118.017 114.554 0.053 0.000 2.762 5 T HA 0.296 4.646 4.350 0.000 0.000 0.303 5 T C 0.137 174.899 174.700 0.104 0.000 0.977 5 T CA -0.327 61.819 62.100 0.075 0.000 0.961 5 T CB 0.524 69.430 68.868 0.064 0.000 0.944 5 T HN 0.525 nan 8.240 nan 0.000 0.481 6 Q N 3.000 122.873 119.800 0.123 0.000 2.278 6 Q HA 0.513 4.854 4.340 0.000 0.000 0.257 6 Q C -0.504 175.574 176.000 0.129 0.000 0.928 6 Q CA -0.528 55.372 55.803 0.161 0.000 0.932 6 Q CB 0.595 29.451 28.738 0.195 0.000 1.221 6 Q HN 0.753 nan 8.270 nan 0.000 0.434 7 S N 3.811 119.589 115.700 0.130 0.000 2.546 7 S HA 0.729 5.199 4.470 0.000 0.000 0.274 7 S C -2.826 171.817 174.600 0.071 0.000 1.121 7 S CA -1.409 56.843 58.200 0.087 0.000 0.887 7 S CB 1.927 65.169 63.200 0.069 0.000 1.094 7 S HN 0.499 nan 8.310 nan 0.000 0.474 8 P HA 0.266 nan 4.420 nan 0.000 0.276 8 P C 0.869 178.196 177.300 0.045 0.000 1.252 8 P CA -0.568 62.554 63.100 0.037 0.000 0.802 8 P CB 0.890 32.603 31.700 0.021 0.000 1.035 9 S N -0.664 115.060 115.700 0.040 0.000 2.481 9 S HA 0.037 4.507 4.470 0.000 0.000 0.231 9 S C 0.834 175.456 174.600 0.037 0.000 0.996 9 S CA 0.424 58.649 58.200 0.042 0.000 0.942 9 S CB -0.471 62.751 63.200 0.037 0.000 0.768 9 S HN 0.661 nan 8.310 nan 0.000 0.520 10 S N -0.391 115.329 115.700 0.034 0.000 2.537 10 S HA 0.693 5.163 4.470 0.000 0.000 0.270 10 S C -1.842 172.788 174.600 0.050 0.000 1.142 10 S CA -0.825 57.403 58.200 0.046 0.000 0.870 10 S CB 1.670 64.886 63.200 0.027 0.000 1.112 10 S HN 0.430 nan 8.310 nan 0.000 0.466 11 L N 2.725 123.997 121.223 0.080 0.000 2.493 11 L HA 0.701 5.041 4.340 0.000 0.000 0.265 11 L C -0.849 176.111 176.870 0.150 0.000 0.954 11 L CA 0.090 54.979 54.840 0.082 0.000 0.844 11 L CB 2.185 44.266 42.059 0.036 0.000 1.302 11 L HN 0.685 nan 8.230 nan 0.000 0.405 12 S N 2.857 118.652 115.700 0.158 0.000 2.462 12 S HA 0.968 5.439 4.470 0.000 0.000 0.294 12 S C -0.428 174.291 174.600 0.199 0.000 1.144 12 S CA 0.095 58.431 58.200 0.228 0.000 1.088 12 S CB 1.244 64.601 63.200 0.262 0.000 1.009 12 S HN 0.931 nan 8.310 nan 0.000 0.484 13 A N 2.772 125.756 122.820 0.273 0.000 2.602 13 A HA 0.844 5.165 4.320 0.000 0.000 0.290 13 A C -0.759 177.001 177.584 0.293 0.000 1.114 13 A CA -0.747 51.431 52.037 0.235 0.000 0.683 13 A CB 1.218 20.319 19.000 0.169 0.000 1.281 13 A HN 0.630 nan 8.150 nan 0.000 0.416 14 S N -0.415 115.407 115.700 0.204 0.000 2.704 14 S HA 0.664 5.134 4.470 0.000 0.000 0.305 14 S C -0.175 174.567 174.600 0.236 0.000 1.107 14 S CA -0.681 57.610 58.200 0.151 0.000 0.993 14 S CB 0.975 64.206 63.200 0.052 0.000 1.110 14 S HN 0.612 nan 8.310 nan 0.000 0.534 15 L N 1.760 123.085 121.223 0.170 0.000 2.559 15 L HA 0.252 4.592 4.340 0.000 0.000 0.282 15 L C 1.528 178.449 176.870 0.085 0.000 1.232 15 L CA 0.873 55.813 54.840 0.166 0.000 0.885 15 L CB -0.392 41.719 42.059 0.087 0.000 1.131 15 L HN 1.137 nan 8.230 nan 0.000 0.498 16 G N 1.818 110.652 108.800 0.055 0.000 2.179 16 G HA2 -0.237 3.724 3.960 0.000 0.000 0.260 16 G HA3 -0.237 3.724 3.960 0.000 0.000 0.260 16 G C 0.202 175.095 174.900 -0.012 0.000 0.977 16 G CA -0.051 45.054 45.100 0.008 0.000 0.641 16 G HN 0.642 nan 8.290 nan 0.000 0.533 17 E N -0.029 120.170 120.200 -0.002 0.000 2.319 17 E HA 0.467 4.817 4.350 0.000 0.000 0.268 17 E C 0.510 177.061 176.600 -0.082 0.000 1.050 17 E CA -0.789 55.596 56.400 -0.026 0.000 0.878 17 E CB 0.945 30.648 29.700 0.005 0.000 1.066 17 E HN 0.311 nan 8.360 nan 0.000 0.406 18 R N 1.973 122.421 120.500 -0.086 0.000 2.265 18 R HA 0.358 4.698 4.340 0.000 0.000 0.319 18 R C -0.896 175.327 176.300 -0.128 0.000 1.006 18 R CA -0.402 55.624 56.100 -0.124 0.000 0.880 18 R CB 0.668 30.908 30.300 -0.101 0.000 1.077 18 R HN 0.369 nan 8.270 nan 0.000 0.454 19 V N -0.172 119.632 119.914 -0.183 0.000 3.078 19 V HA 0.699 4.819 4.120 0.000 0.000 0.311 19 V C -0.869 175.093 176.094 -0.220 0.000 1.138 19 V CA -0.774 61.419 62.300 -0.180 0.000 1.007 19 V CB 2.300 34.010 31.823 -0.188 0.000 1.045 19 V HN 0.707 nan 8.190 nan 0.000 0.432 20 S N 2.589 118.178 115.700 -0.185 0.000 2.538 20 S HA 0.853 5.323 4.470 0.000 0.000 0.288 20 S C -0.752 173.737 174.600 -0.185 0.000 1.108 20 S CA -0.664 57.417 58.200 -0.198 0.000 0.971 20 S CB 1.356 64.478 63.200 -0.130 0.000 1.041 20 S HN 0.825 nan 8.310 nan 0.000 0.483 21 L N 1.563 122.632 121.223 -0.256 0.000 2.333 21 L HA 0.797 5.137 4.340 0.000 0.000 0.269 21 L C -0.215 176.628 176.870 -0.044 0.000 1.010 21 L CA -0.800 53.944 54.840 -0.160 0.000 0.818 21 L CB 1.914 43.843 42.059 -0.217 0.000 1.306 21 L HN 0.413 nan 8.230 nan 0.000 0.430 22 T N -0.105 114.536 114.554 0.145 0.000 2.876 22 T HA 0.502 4.852 4.350 0.000 0.000 0.289 22 T C -1.008 173.920 174.700 0.381 0.000 1.014 22 T CA -0.352 61.914 62.100 0.277 0.000 0.986 22 T CB 1.627 70.587 68.868 0.153 0.000 1.021 22 T HN 0.577 nan 8.240 nan 0.000 0.458 23 c N 2.516 121.372 118.600 0.427 0.000 2.369 23 c HA 0.664 5.234 4.570 0.000 0.000 0.322 23 c C 0.262 174.495 174.090 0.238 0.000 1.258 23 c CA -0.894 55.583 56.329 0.247 0.000 1.487 23 c CB 0.733 43.277 42.510 0.057 0.000 2.165 23 c HN 0.893 nan 8.230 nan 0.000 0.483 24 R N 2.431 123.027 120.500 0.160 0.000 2.338 24 R HA 0.672 5.012 4.340 0.000 0.000 0.317 24 R C -0.344 176.009 176.300 0.088 0.000 0.968 24 R CA -0.138 56.054 56.100 0.154 0.000 0.849 24 R CB 0.958 31.324 30.300 0.110 0.000 1.128 24 R HN 0.868 nan 8.270 nan 0.000 0.448 25 A N 2.657 125.535 122.820 0.098 0.000 2.320 25 A HA 0.197 4.517 4.320 0.000 0.000 0.287 25 A C 0.994 178.594 177.584 0.027 0.000 1.181 25 A CA -0.297 51.746 52.037 0.010 0.000 0.831 25 A CB 0.924 19.900 19.000 -0.040 0.000 1.102 25 A HN 0.978 nan 8.150 nan 0.000 0.513 26 S N 1.827 117.529 115.700 0.004 0.000 2.481 26 S HA 0.015 4.485 4.470 0.000 0.000 0.231 26 S C 0.626 175.228 174.600 0.005 0.000 0.996 26 S CA 0.829 59.035 58.200 0.010 0.000 0.942 26 S CB -0.126 63.078 63.200 0.006 0.000 0.768 26 S HN 0.777 nan 8.310 nan 0.000 0.520 27 Q N 0.169 119.965 119.800 -0.007 0.000 2.501 27 Q HA 0.353 4.693 4.340 0.000 0.000 0.288 27 Q C -1.873 174.121 176.000 -0.010 0.000 1.051 27 Q CA -0.983 54.814 55.803 -0.009 0.000 0.788 27 Q CB 1.502 30.227 28.738 -0.021 0.000 1.469 27 Q HN 0.166 nan 8.270 nan 0.000 0.416 28 D N 1.502 121.899 120.400 -0.004 0.000 2.472 28 D HA 0.011 4.651 4.640 0.000 0.000 0.248 28 D C 0.356 176.632 176.300 -0.041 0.000 1.174 28 D CA 0.478 54.479 54.000 0.002 0.000 0.883 28 D CB 0.476 41.278 40.800 0.003 0.000 1.149 28 D HN 0.536 nan 8.370 nan 0.000 0.488 29 I N 1.035 121.571 120.570 -0.056 0.000 4.025 29 I HA 0.415 4.586 4.170 0.000 0.000 0.336 29 I C 1.270 177.300 176.117 -0.145 0.000 1.390 29 I CA -0.181 61.016 61.300 -0.171 0.000 1.099 29 I CB 0.085 37.877 38.000 -0.346 0.000 1.049 29 I HN 0.481 nan 8.210 nan 0.000 0.394 30 G N 2.990 111.781 108.800 -0.014 0.000 2.651 30 G HA2 -0.429 3.531 3.960 0.000 0.000 0.315 30 G HA3 -0.429 3.531 3.960 0.000 0.000 0.315 30 G C 0.741 175.688 174.900 0.077 0.000 1.258 30 G CA 1.109 46.221 45.100 0.020 0.000 1.002 30 G HN 0.882 nan 8.290 nan 0.000 0.551 31 S N -0.329 115.375 115.700 0.007 0.000 2.582 31 S HA 0.386 4.857 4.470 0.000 0.000 0.234 31 S C 0.633 175.177 174.600 -0.094 0.000 0.961 31 S CA 0.631 58.863 58.200 0.053 0.000 0.953 31 S CB 0.403 63.643 63.200 0.067 0.000 0.800 31 S HN 0.621 nan 8.310 nan 0.000 0.471 32 K N 1.844 122.023 120.400 -0.368 0.000 2.333 32 K HA 0.430 4.750 4.320 0.000 0.000 0.241 32 K C -0.950 175.042 176.600 -1.012 0.000 1.193 32 K CA -0.107 55.590 56.287 -0.982 0.000 1.142 32 K CB 0.130 31.858 32.500 -1.288 0.000 1.731 32 K HN 0.408 nan 8.250 nan 0.000 0.344 33 L N 1.157 122.142 121.223 -0.397 0.000 2.408 33 L HA 0.453 4.793 4.340 0.000 0.000 0.268 33 L C -1.468 175.518 176.870 0.193 0.000 0.986 33 L CA -0.935 53.749 54.840 -0.260 0.000 0.820 33 L CB 1.199 42.984 42.059 -0.457 0.000 1.303 33 L HN 0.159 nan 8.230 nan 0.000 0.411 34 Y N 2.357 122.628 120.300 -0.048 0.000 2.387 34 Y HA 0.394 4.945 4.550 0.001 0.000 0.330 34 Y C -0.947 174.854 175.900 -0.165 0.000 1.133 34 Y CA -1.455 56.640 58.100 -0.008 0.000 1.152 34 Y CB 1.478 39.932 38.460 -0.009 0.000 1.215 34 Y HN 0.562 nan 8.280 nan 0.000 0.466 35 W N 4.082 125.555 121.300 0.288 0.000 2.429 35 W HA 0.701 5.361 4.660 0.000 0.000 0.314 35 W C -1.085 175.588 176.519 0.256 0.000 1.062 35 W CA -0.400 57.105 57.345 0.266 0.000 1.211 35 W CB 1.119 30.717 29.460 0.231 0.000 1.305 35 W HN 0.158 nan 8.180 nan 0.000 0.476 36 L N 2.603 124.178 121.223 0.586 0.000 2.334 36 L HA 0.543 4.883 4.340 0.000 0.000 0.273 36 L C -0.144 177.020 176.870 0.490 0.000 1.013 36 L CA -1.143 53.997 54.840 0.500 0.000 0.816 36 L CB 1.815 44.195 42.059 0.535 0.000 1.278 36 L HN 0.361 nan 8.230 nan 0.000 0.431 37 Q N 2.398 122.373 119.800 0.292 0.000 2.340 37 Q HA 0.382 4.722 4.340 0.000 0.000 0.268 37 Q C -1.452 174.527 176.000 -0.034 0.000 1.031 37 Q CA -0.638 55.152 55.803 -0.023 0.000 0.804 37 Q CB 2.366 31.013 28.738 -0.152 0.000 1.286 37 Q HN 0.590 nan 8.270 nan 0.000 0.448 38 Q N 2.802 122.481 119.800 -0.201 0.000 2.331 38 Q HA 0.250 4.590 4.340 0.000 0.000 0.267 38 Q C -0.941 174.898 176.000 -0.269 0.000 1.006 38 Q CA -0.656 54.905 55.803 -0.403 0.000 0.818 38 Q CB 1.399 29.760 28.738 -0.627 0.000 1.276 38 Q HN 0.573 nan 8.270 nan 0.000 0.450 39 E N 3.481 123.547 120.200 -0.224 0.000 2.345 39 E HA 0.114 4.464 4.350 0.000 0.000 0.259 39 E C -1.804 174.728 176.600 -0.112 0.000 1.117 39 E CA -1.933 54.388 56.400 -0.131 0.000 0.913 39 E CB 0.597 30.244 29.700 -0.088 0.000 1.057 39 E HN 0.517 nan 8.360 nan 0.000 0.432 40 P HA -0.154 nan 4.420 nan 0.000 0.219 40 P C 0.549 177.824 177.300 -0.042 0.000 1.146 40 P CA 1.255 64.332 63.100 -0.037 0.000 0.808 40 P CB 0.151 31.844 31.700 -0.012 0.000 0.779 41 D N -1.993 118.379 120.400 -0.048 0.000 2.349 41 D HA 0.067 4.707 4.640 0.000 0.000 0.224 41 D C 1.487 177.752 176.300 -0.059 0.000 1.029 41 D CA 0.833 54.808 54.000 -0.040 0.000 0.879 41 D CB -0.731 40.052 40.800 -0.027 0.000 0.906 41 D HN 0.255 nan 8.370 nan 0.000 0.528 42 G N -0.736 107.999 108.800 -0.109 0.000 2.218 42 G HA2 -0.242 3.719 3.960 0.000 0.000 0.216 42 G HA3 -0.242 3.719 3.960 0.000 0.000 0.216 42 G C 0.436 175.203 174.900 -0.222 0.000 0.994 42 G CA 0.047 45.050 45.100 -0.162 0.000 0.637 42 G HN 0.409 nan 8.290 nan 0.000 0.505 43 T N 2.201 116.671 114.554 -0.140 0.000 2.822 43 T HA 0.389 4.739 4.350 0.000 0.000 0.288 43 T C 0.002 174.613 174.700 -0.149 0.000 0.991 43 T CA 0.556 62.609 62.100 -0.079 0.000 1.176 43 T CB 0.254 69.098 68.868 -0.041 0.000 0.951 43 T HN 0.202 nan 8.240 nan 0.000 0.526 44 F N 2.811 122.762 119.950 0.001 0.000 2.397 44 F HA 0.551 5.078 4.527 0.000 0.000 0.331 44 F C 0.716 176.522 175.800 0.010 0.000 1.090 44 F CA -0.516 57.492 58.000 0.014 0.000 1.065 44 F CB 1.318 40.331 39.000 0.021 0.000 1.184 44 F HN 0.299 nan 8.300 nan 0.000 0.499 45 K N 2.698 123.248 120.400 0.251 0.000 2.525 45 K HA 0.365 4.685 4.320 0.000 0.000 0.254 45 K C -1.176 175.504 176.600 0.133 0.000 0.934 45 K CA -0.894 55.466 56.287 0.123 0.000 0.802 45 K CB 1.970 34.493 32.500 0.038 0.000 1.295 45 K HN 0.686 nan 8.250 nan 0.000 0.433 46 R N 4.828 125.364 120.500 0.060 0.000 2.297 46 R HA 0.279 4.619 4.340 0.000 0.000 0.308 46 R C 0.319 176.629 176.300 0.016 0.000 1.029 46 R CA -0.115 56.003 56.100 0.031 0.000 0.929 46 R CB 0.589 30.814 30.300 -0.125 0.000 1.046 46 R HN 0.674 nan 8.270 nan 0.000 0.461 47 L N 4.246 125.509 121.223 0.067 0.000 2.500 47 L HA 0.318 4.658 4.340 0.000 0.000 0.219 47 L C 0.253 177.166 176.870 0.070 0.000 1.057 47 L CA 0.171 55.011 54.840 0.000 0.000 0.854 47 L CB 0.386 42.388 42.059 -0.095 0.000 1.078 47 L HN 0.512 nan 8.230 nan 0.000 0.480 48 I N -0.111 120.562 120.570 0.170 0.000 2.569 48 I HA 0.269 4.439 4.170 0.000 0.000 0.290 48 I C -1.087 175.132 176.117 0.170 0.000 1.088 48 I CA -0.625 60.780 61.300 0.175 0.000 1.047 48 I CB 1.886 40.110 38.000 0.374 0.000 1.237 48 I HN -0.030 nan 8.210 nan 0.000 0.421 49 Y N 2.469 122.798 120.300 0.048 0.000 2.549 49 Y HA 0.790 5.340 4.550 0.000 0.000 0.339 49 Y C 0.678 176.724 175.900 0.243 0.000 1.053 49 Y CA -1.384 56.769 58.100 0.088 0.000 1.105 49 Y CB 1.288 39.673 38.460 -0.125 0.000 1.258 49 Y HN 0.776 nan 8.280 nan 0.000 0.478 50 A N 1.285 124.411 122.820 0.509 0.000 2.745 50 A HA -0.203 4.117 4.320 0.000 0.000 0.296 50 A C 1.038 178.725 177.584 0.171 0.000 1.500 50 A CA 1.666 53.895 52.037 0.319 0.000 0.766 50 A CB -2.643 16.526 19.000 0.282 0.000 1.030 50 A HN 1.731 nan 8.150 nan 0.000 0.489 51 T N -2.904 111.777 114.554 0.211 0.000 12.380 51 T HA -0.371 3.979 4.350 0.000 0.000 0.415 51 T C 1.571 176.402 174.700 0.218 0.000 1.471 51 T CA 3.047 65.293 62.100 0.244 0.000 2.420 51 T CB -1.834 67.182 68.868 0.246 0.000 2.818 51 T HN 2.363 nan 8.240 nan 0.000 0.798 52 S N -0.688 115.064 115.700 0.086 0.000 2.687 52 S HA 0.486 4.956 4.470 0.000 0.000 0.247 52 S C 0.335 174.887 174.600 -0.082 0.000 1.050 52 S CA 0.001 58.221 58.200 0.033 0.000 1.063 52 S CB 0.877 64.093 63.200 0.027 0.000 1.039 52 S HN 0.415 nan 8.310 nan 0.000 0.580 53 S N 2.945 118.485 115.700 -0.268 0.000 2.439 53 S HA 0.503 4.973 4.470 0.000 0.000 0.282 53 S C -0.464 173.830 174.600 -0.510 0.000 1.170 53 S CA -0.494 57.390 58.200 -0.526 0.000 1.054 53 S CB 0.726 63.279 63.200 -1.078 0.000 0.956 53 S HN 0.413 nan 8.310 nan 0.000 0.490 54 L N 4.356 125.457 121.223 -0.204 0.000 2.410 54 L HA 0.181 4.521 4.340 0.000 0.000 0.273 54 L C 0.377 177.277 176.870 0.050 0.000 1.152 54 L CA 0.296 55.105 54.840 -0.051 0.000 0.855 54 L CB 0.258 42.322 42.059 0.008 0.000 1.129 54 L HN 0.552 nan 8.230 nan 0.000 0.463 55 D N 2.089 122.564 120.400 0.125 0.000 2.399 55 D HA 0.038 4.679 4.640 0.000 0.000 0.241 55 D C 0.136 176.489 176.300 0.088 0.000 1.133 55 D CA 0.153 54.262 54.000 0.182 0.000 0.890 55 D CB 0.911 41.769 40.800 0.096 0.000 1.201 55 D HN 0.707 nan 8.370 nan 0.000 0.432 56 S N 0.509 116.257 115.700 0.080 0.000 2.558 56 S HA 0.239 4.709 4.470 0.000 0.000 0.291 56 S C 1.330 175.943 174.600 0.022 0.000 1.306 56 S CA 0.147 58.374 58.200 0.044 0.000 1.056 56 S CB 1.152 64.371 63.200 0.031 0.000 0.836 56 S HN 0.806 nan 8.310 nan 0.000 0.504 57 G N 1.401 110.214 108.800 0.021 0.000 2.284 57 G HA2 -0.269 3.691 3.960 0.000 0.000 0.247 57 G HA3 -0.269 3.691 3.960 0.000 0.000 0.247 57 G C 0.148 175.052 174.900 0.007 0.000 1.012 57 G CA -0.041 45.066 45.100 0.012 0.000 0.618 57 G HN 1.360 nan 8.290 nan 0.000 0.521 58 V N 3.599 123.510 119.914 -0.006 0.000 2.521 58 V HA 0.365 4.485 4.120 0.000 0.000 0.286 58 V C -1.236 174.891 176.094 0.055 0.000 1.034 58 V CA -0.815 61.461 62.300 -0.040 0.000 1.045 58 V CB 0.961 32.716 31.823 -0.113 0.000 0.974 58 V HN 0.226 nan 8.190 nan 0.000 0.480 59 P HA 0.096 nan 4.420 nan 0.000 0.266 59 P C 0.531 177.979 177.300 0.247 0.000 1.195 59 P CA -0.261 62.959 63.100 0.199 0.000 0.768 59 P CB 0.436 32.295 31.700 0.266 0.000 0.838 60 K N 2.857 123.338 120.400 0.134 0.000 2.519 60 K HA -0.136 4.185 4.320 0.000 0.000 0.196 60 K C 1.571 178.210 176.600 0.065 0.000 1.041 60 K CA 0.914 57.257 56.287 0.094 0.000 0.954 60 K CB -0.264 32.266 32.500 0.050 0.000 0.774 60 K HN 0.569 nan 8.250 nan 0.000 0.480 61 R N -0.529 119.998 120.500 0.045 0.000 2.280 61 R HA 0.040 4.380 4.340 0.000 0.000 0.207 61 R C 0.168 176.333 176.300 -0.224 0.000 1.043 61 R CA 0.301 56.334 56.100 -0.110 0.000 1.006 61 R CB -0.291 29.896 30.300 -0.188 0.000 0.885 61 R HN -0.113 nan 8.270 nan 0.000 0.467 62 F N 2.147 122.060 119.950 -0.060 0.000 2.411 62 F HA 0.276 4.803 4.527 0.000 0.000 0.350 62 F C 0.417 176.171 175.800 -0.076 0.000 1.114 62 F CA -0.231 57.719 58.000 -0.083 0.000 1.135 62 F CB 1.595 40.566 39.000 -0.047 0.000 1.120 62 F HN 0.076 nan 8.300 nan 0.000 0.495 63 S N 1.431 117.156 115.700 0.042 0.000 2.564 63 S HA 0.907 5.377 4.470 0.000 0.000 0.274 63 S C -0.636 173.956 174.600 -0.013 0.000 1.124 63 S CA -0.940 57.271 58.200 0.018 0.000 0.869 63 S CB 1.736 64.927 63.200 -0.015 0.000 1.105 63 S HN 0.867 nan 8.310 nan 0.000 0.472 64 G N 0.410 109.233 108.800 0.039 0.000 2.448 64 G HA2 0.719 4.680 3.960 0.000 0.000 0.324 64 G HA3 0.719 4.680 3.960 0.000 0.000 0.324 64 G C -0.682 174.275 174.900 0.095 0.000 1.203 64 G CA -0.595 44.568 45.100 0.104 0.000 0.954 64 G HN 1.498 nan 8.290 nan 0.000 0.480 65 S N 0.440 116.209 115.700 0.115 0.000 2.596 65 S HA 0.783 5.253 4.470 0.000 0.000 0.270 65 S C -0.941 173.677 174.600 0.031 0.000 1.155 65 S CA -1.061 57.171 58.200 0.054 0.000 0.827 65 S CB 2.459 65.661 63.200 0.003 0.000 1.130 65 S HN 0.874 nan 8.310 nan 0.000 0.467 66 R N 0.237 120.692 120.500 -0.076 0.000 2.628 66 R HA 0.717 5.057 4.340 0.000 0.000 0.288 66 R C -1.653 174.519 176.300 -0.214 0.000 0.980 66 R CA -0.331 55.603 56.100 -0.276 0.000 0.891 66 R CB 2.011 32.053 30.300 -0.431 0.000 1.188 66 R HN 0.744 nan 8.270 nan 0.000 0.450 67 S N 2.379 117.937 115.700 -0.236 0.000 2.736 67 S HA 0.556 5.026 4.470 0.000 0.000 0.285 67 S C 0.198 174.705 174.600 -0.155 0.000 1.163 67 S CA 0.506 58.615 58.200 -0.150 0.000 1.025 67 S CB 1.246 64.394 63.200 -0.086 0.000 1.030 67 S HN 1.066 nan 8.310 nan 0.000 0.486 68 G N 4.026 112.750 108.800 -0.125 0.000 2.629 68 G HA2 -0.315 3.646 3.960 0.000 0.000 0.313 68 G HA3 -0.315 3.646 3.960 0.000 0.000 0.313 68 G C 0.782 175.609 174.900 -0.123 0.000 1.217 68 G CA 0.738 45.784 45.100 -0.089 0.000 0.994 68 G HN 1.706 nan 8.290 nan 0.000 0.549 69 S N 0.665 116.338 115.700 -0.045 0.000 2.582 69 S HA 0.402 4.872 4.470 0.000 0.000 0.234 69 S C -0.216 174.446 174.600 0.103 0.000 0.961 69 S CA 0.500 58.737 58.200 0.062 0.000 0.953 69 S CB 0.500 63.768 63.200 0.113 0.000 0.800 69 S HN 0.523 nan 8.310 nan 0.000 0.471 70 D N 1.974 122.335 120.400 -0.065 0.000 2.280 70 D HA 0.322 4.962 4.640 0.000 0.000 0.236 70 D C -1.159 175.054 176.300 -0.146 0.000 1.082 70 D CA -0.194 53.819 54.000 0.022 0.000 0.834 70 D CB 0.784 41.598 40.800 0.024 0.000 1.100 70 D HN 0.262 nan 8.370 nan 0.000 0.486 71 Y N 0.653 121.032 120.300 0.131 0.000 2.331 71 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 71 Y C 0.613 176.746 175.900 0.389 0.000 0.976 71 Y CA -0.501 57.730 58.100 0.218 0.000 1.137 71 Y CB 1.510 40.059 38.460 0.149 0.000 1.172 71 Y HN 0.058 nan 8.280 nan 0.000 0.478 72 S N 3.671 119.606 115.700 0.392 0.000 2.503 72 S HA 0.569 5.039 4.470 0.000 0.000 0.301 72 S C -1.373 173.214 174.600 -0.023 0.000 1.087 72 S CA -0.678 57.642 58.200 0.200 0.000 1.042 72 S CB 1.486 64.710 63.200 0.040 0.000 1.043 72 S HN 0.517 nan 8.310 nan 0.000 0.489 73 L N 3.161 124.040 121.223 -0.573 0.000 2.296 73 L HA 0.649 4.989 4.340 0.000 0.000 0.286 73 L C -0.609 175.967 176.870 -0.489 0.000 1.023 73 L CA 0.381 54.728 54.840 -0.821 0.000 0.812 73 L CB 1.309 42.390 42.059 -1.631 0.000 1.223 73 L HN 0.605 nan 8.230 nan 0.000 0.421 74 T N 6.475 120.832 114.554 -0.330 0.000 2.812 74 T HA 0.579 4.929 4.350 0.000 0.000 0.282 74 T C -0.290 174.201 174.700 -0.348 0.000 0.990 74 T CA -0.115 61.812 62.100 -0.289 0.000 0.960 74 T CB 0.885 69.641 68.868 -0.188 0.000 0.948 74 T HN 0.417 nan 8.240 nan 0.000 0.438 75 I N 3.023 123.331 120.570 -0.436 0.000 2.330 75 I HA 0.202 4.372 4.170 0.000 0.000 0.286 75 I C 1.593 177.484 176.117 -0.378 0.000 1.025 75 I CA -0.522 60.431 61.300 -0.579 0.000 1.197 75 I CB 1.588 39.131 38.000 -0.762 0.000 1.358 75 I HN 0.749 nan 8.210 nan 0.000 0.467 76 S N 2.985 118.502 115.700 -0.304 0.000 2.447 76 S HA -0.051 4.419 4.470 0.000 0.000 0.233 76 S C 0.873 175.376 174.600 -0.163 0.000 1.006 76 S CA 0.582 58.667 58.200 -0.192 0.000 0.957 76 S CB 0.085 63.200 63.200 -0.141 0.000 0.773 76 S HN 0.599 nan 8.310 nan 0.000 0.507 77 S N 0.180 115.765 115.700 -0.191 0.000 2.357 77 S HA 0.403 4.873 4.470 0.000 0.000 0.209 77 S C -0.745 173.766 174.600 -0.148 0.000 0.981 77 S CA -0.781 57.341 58.200 -0.131 0.000 1.106 77 S CB -0.130 63.019 63.200 -0.085 0.000 1.266 77 S HN 0.435 nan 8.310 nan 0.000 0.410 78 L N 4.067 125.201 121.223 -0.149 0.000 2.525 78 L HA 0.303 4.643 4.340 0.000 0.000 0.278 78 L C 0.790 177.649 176.870 -0.018 0.000 1.218 78 L CA 0.432 55.169 54.840 -0.171 0.000 0.878 78 L CB 0.351 42.278 42.059 -0.221 0.000 1.127 78 L HN 0.586 nan 8.230 nan 0.000 0.492 79 E N 0.707 120.902 120.200 -0.008 0.000 2.299 79 E HA 0.210 4.561 4.350 0.000 0.000 0.260 79 E C 0.655 177.411 176.600 0.260 0.000 0.944 79 E CA -0.161 56.305 56.400 0.110 0.000 0.815 79 E CB 1.735 31.479 29.700 0.072 0.000 1.252 79 E HN 0.644 nan 8.360 nan 0.000 0.418 80 S N 0.504 116.363 115.700 0.265 0.000 2.399 80 S HA -0.177 4.293 4.470 0.000 0.000 0.231 80 S C 1.362 176.162 174.600 0.332 0.000 1.022 80 S CA 1.182 59.579 58.200 0.329 0.000 0.983 80 S CB -0.201 63.079 63.200 0.133 0.000 0.803 80 S HN 0.604 nan 8.310 nan 0.000 0.480 81 E N 1.791 122.117 120.200 0.210 0.000 2.418 81 E HA -0.129 4.222 4.350 0.000 0.000 0.197 81 E C 0.357 177.069 176.600 0.187 0.000 1.026 81 E CA 0.877 57.379 56.400 0.171 0.000 0.862 81 E CB -0.487 29.288 29.700 0.124 0.000 0.799 81 E HN 0.514 nan 8.360 nan 0.000 0.518 82 D N 0.518 121.018 120.400 0.167 0.000 2.347 82 D HA -0.014 4.626 4.640 0.000 0.000 0.213 82 D C -0.010 176.317 176.300 0.044 0.000 0.985 82 D CA 0.251 54.319 54.000 0.113 0.000 0.879 82 D CB -0.344 40.391 40.800 -0.109 0.000 0.919 82 D HN 0.189 nan 8.370 nan 0.000 0.526 83 F N 1.622 121.663 119.950 0.152 0.000 2.659 83 F HA 0.110 4.638 4.527 0.000 0.000 0.360 83 F C 0.991 176.859 175.800 0.113 0.000 1.218 83 F CA -0.490 57.590 58.000 0.133 0.000 1.317 83 F CB -0.429 38.618 39.000 0.078 0.000 1.697 83 F HN -0.248 nan 8.300 nan 0.000 0.637 84 V N -3.778 116.262 119.914 0.210 0.000 3.426 84 V HA 0.586 4.706 4.120 0.000 0.000 0.305 84 V C -0.492 175.590 176.094 -0.019 0.000 1.350 84 V CA -1.080 61.248 62.300 0.048 0.000 1.013 84 V CB 1.652 33.434 31.823 -0.069 0.000 1.191 84 V HN -0.052 nan 8.190 nan 0.000 0.479 85 D N -0.301 119.976 120.400 -0.206 0.000 2.198 85 D HA 0.581 5.221 4.640 0.000 0.000 0.247 85 D C -1.790 174.207 176.300 -0.505 0.000 1.010 85 D CA 0.228 54.104 54.000 -0.206 0.000 0.880 85 D CB 2.072 42.825 40.800 -0.077 0.000 1.209 85 D HN 0.581 nan 8.370 nan 0.000 0.451 86 Y N 0.460 120.666 120.300 -0.156 0.000 2.442 86 Y HA 0.378 4.928 4.550 0.000 0.000 0.344 86 Y C -0.840 174.980 175.900 -0.132 0.000 0.976 86 Y CA -0.887 57.231 58.100 0.030 0.000 1.040 86 Y CB 1.653 40.166 38.460 0.088 0.000 1.228 86 Y HN 0.241 nan 8.280 nan 0.000 0.451 87 Y N 1.293 121.939 120.300 0.576 0.000 2.421 87 Y HA 0.502 5.052 4.550 0.000 0.000 0.339 87 Y C -0.065 176.080 175.900 0.409 0.000 0.996 87 Y CA -1.539 56.855 58.100 0.490 0.000 1.046 87 Y CB 1.391 40.120 38.460 0.449 0.000 1.226 87 Y HN 0.811 nan 8.280 nan 0.000 0.445 88 c N 3.049 121.783 118.600 0.223 0.000 2.459 88 c HA 0.890 5.461 4.570 0.000 0.000 0.374 88 c C -0.403 173.606 174.090 -0.135 0.000 1.241 88 c CA -0.921 55.168 56.329 -0.399 0.000 2.352 88 c CB 0.310 42.205 42.510 -1.024 0.000 2.490 88 c HN 0.895 nan 8.230 nan 0.000 0.583 89 L N 2.785 123.829 121.223 -0.299 0.000 2.464 89 L HA 0.569 4.909 4.340 0.000 0.000 0.266 89 L C -0.627 175.965 176.870 -0.462 0.000 0.965 89 L CA -0.235 54.337 54.840 -0.447 0.000 0.833 89 L CB 1.937 43.610 42.059 -0.644 0.000 1.296 89 L HN 0.953 nan 8.230 nan 0.000 0.405 90 Q N 3.351 122.868 119.800 -0.471 0.000 2.256 90 Q HA 0.383 4.723 4.340 0.000 0.000 0.254 90 Q C -0.964 174.738 176.000 -0.497 0.000 0.916 90 Q CA -0.042 55.471 55.803 -0.483 0.000 0.932 90 Q CB 1.111 29.604 28.738 -0.409 0.000 1.207 90 Q HN 0.674 nan 8.270 nan 0.000 0.426 91 Y N 0.417 120.294 120.300 -0.705 0.000 2.696 91 Y HA 0.705 5.256 4.550 0.000 0.000 0.260 91 Y C 1.063 176.655 175.900 -0.513 0.000 1.165 91 Y CA -0.465 57.007 58.100 -1.046 0.000 1.189 91 Y CB -0.233 37.419 38.460 -1.347 0.000 1.180 91 Y HN 0.673 nan 8.280 nan 0.000 0.538 92 A N 0.285 122.842 122.820 -0.437 0.000 1.929 92 A HA 0.134 4.455 4.320 0.000 0.000 0.216 92 A C 1.087 178.652 177.584 -0.032 0.000 1.176 92 A CA 1.219 53.105 52.037 -0.251 0.000 0.628 92 A CB -0.317 18.526 19.000 -0.261 0.000 0.816 92 A HN 0.362 nan 8.150 nan 0.000 0.444 93 S N -1.152 114.583 115.700 0.059 0.000 2.572 93 S HA 0.463 4.933 4.470 0.000 0.000 0.274 93 S C -0.541 174.141 174.600 0.136 0.000 1.150 93 S CA -0.051 58.201 58.200 0.087 0.000 0.944 93 S CB 1.414 64.617 63.200 0.004 0.000 1.071 93 S HN 0.479 nan 8.310 nan 0.000 0.479 94 S N 4.576 120.272 115.700 -0.007 0.000 2.531 94 S HA 0.505 4.975 4.470 0.000 0.000 0.279 94 S C -2.256 172.274 174.600 -0.117 0.000 1.305 94 S CA -0.953 57.103 58.200 -0.241 0.000 1.058 94 S CB 0.002 63.000 63.200 -0.338 0.000 0.899 94 S HN 0.671 nan 8.310 nan 0.000 0.493 95 P HA 0.178 nan 4.420 nan 0.000 0.276 95 P C -1.009 176.271 177.300 -0.032 0.000 1.243 95 P CA -0.373 62.646 63.100 -0.134 0.000 0.768 95 P CB 0.073 31.735 31.700 -0.063 0.000 0.856 96 Y N 1.492 121.736 120.300 -0.094 0.000 2.610 96 Y HA 0.241 4.791 4.550 0.000 0.000 0.332 96 Y C 1.599 177.379 175.900 -0.201 0.000 1.201 96 Y CA -0.185 57.809 58.100 -0.177 0.000 1.465 96 Y CB -0.199 38.129 38.460 -0.219 0.000 1.283 96 Y HN 0.357 nan 8.280 nan 0.000 0.563 97 T N 0.377 114.865 114.554 -0.111 0.000 2.907 97 T HA 0.779 5.129 4.350 0.000 0.000 0.292 97 T C -1.015 173.533 174.700 -0.253 0.000 1.043 97 T CA -0.921 61.127 62.100 -0.086 0.000 1.003 97 T CB 1.399 70.266 68.868 -0.001 0.000 1.084 97 T HN 0.176 nan 8.240 nan 0.000 0.483 98 F N 0.471 120.416 119.950 -0.008 0.000 2.480 98 F HA 0.672 5.199 4.527 0.000 0.000 0.329 98 F C 1.268 177.102 175.800 0.056 0.000 1.091 98 F CA -0.623 57.385 58.000 0.013 0.000 0.972 98 F CB 1.566 40.578 39.000 0.020 0.000 1.150 98 F HN 1.015 nan 8.300 nan 0.000 0.467 99 G N 0.398 109.353 108.800 0.259 0.000 2.664 99 G HA2 0.336 4.297 3.960 0.000 0.000 0.242 99 G HA3 0.336 4.297 3.960 0.000 0.000 0.242 99 G C 0.985 176.090 174.900 0.342 0.000 1.225 99 G CA -0.187 45.053 45.100 0.233 0.000 0.849 99 G HN 0.965 nan 8.290 nan 0.000 0.581 100 G N -1.127 107.826 108.800 0.255 0.000 2.848 100 G HA2 0.492 4.452 3.960 0.000 0.000 0.208 100 G HA3 0.492 4.452 3.960 0.000 0.000 0.208 100 G C 0.963 176.031 174.900 0.279 0.000 1.152 100 G CA 0.890 46.144 45.100 0.257 0.000 0.789 100 G HN 1.965 nan 8.290 nan 0.000 0.531 101 G N -1.710 107.199 108.800 0.182 0.000 2.675 101 G HA2 0.163 4.123 3.960 0.000 0.000 0.686 101 G HA3 0.163 4.123 3.960 0.000 0.000 0.686 101 G C -0.614 174.242 174.900 -0.073 0.000 1.215 101 G CA -0.411 44.558 45.100 -0.219 0.000 0.777 101 G HN 0.612 nan 8.290 nan 0.000 0.638 102 T N 1.425 115.914 114.554 -0.107 0.000 2.841 102 T HA 0.569 4.919 4.350 0.000 0.000 0.285 102 T C -0.013 174.716 174.700 0.048 0.000 0.991 102 T CA -0.577 61.537 62.100 0.023 0.000 0.966 102 T CB 1.737 70.650 68.868 0.076 0.000 0.962 102 T HN 0.785 nan 8.240 nan 0.000 0.438 103 K N 3.221 123.661 120.400 0.066 0.000 2.227 103 K HA 0.535 4.855 4.320 0.000 0.000 0.280 103 K C -1.008 175.685 176.600 0.155 0.000 1.041 103 K CA -0.990 55.364 56.287 0.112 0.000 0.905 103 K CB 0.433 32.995 32.500 0.104 0.000 1.068 103 K HN 0.336 nan 8.250 nan 0.000 0.470 104 L N 4.133 125.483 121.223 0.212 0.000 2.272 104 L HA 0.699 5.039 4.340 0.000 0.000 0.289 104 L C -0.988 176.114 176.870 0.385 0.000 1.032 104 L CA -0.165 54.806 54.840 0.217 0.000 0.810 104 L CB 0.618 42.740 42.059 0.105 0.000 1.205 104 L HN 0.795 nan 8.230 nan 0.000 0.422 105 A N 5.538 128.614 122.820 0.425 0.000 2.380 105 A HA 0.746 5.066 4.320 0.000 0.000 0.315 105 A C -0.557 177.249 177.584 0.370 0.000 1.101 105 A CA -0.707 51.575 52.037 0.408 0.000 0.771 105 A CB 0.789 19.998 19.000 0.349 0.000 1.287 105 A HN 0.675 nan 8.150 nan 0.000 0.436 106 I N 1.397 121.960 120.570 -0.012 0.000 2.496 106 I HA 0.155 4.325 4.170 0.000 0.000 0.285 106 I C 0.677 176.757 176.117 -0.062 0.000 1.080 106 I CA -0.039 61.066 61.300 -0.325 0.000 1.404 106 I CB 0.912 38.562 38.000 -0.585 0.000 1.403 106 I HN 0.660 nan 8.210 nan 0.000 0.539 107 K N 6.998 127.380 120.400 -0.031 0.000 2.270 107 K HA 0.428 4.748 4.320 0.000 0.000 0.276 107 K C -0.244 176.214 176.600 -0.238 0.000 1.023 107 K CA -0.307 55.972 56.287 -0.013 0.000 0.955 107 K CB 0.735 33.274 32.500 0.066 0.000 0.975 107 K HN 0.717 nan 8.250 nan 0.000 0.471 108 R N 1.400 121.609 120.500 -0.484 0.000 2.844 108 R HA 0.623 4.963 4.340 0.000 0.000 0.264 108 R C -1.465 174.629 176.300 -0.344 0.000 1.077 108 R CA -1.111 54.701 56.100 -0.479 0.000 0.953 108 R CB 0.568 30.510 30.300 -0.598 0.000 1.272 108 R HN 0.467 nan 8.270 nan 0.000 0.447 109 A N 0.993 123.701 122.820 -0.187 0.000 2.425 109 A HA 0.257 4.577 4.320 0.000 0.000 0.249 109 A C -0.625 177.016 177.584 0.094 0.000 1.084 109 A CA -0.310 51.715 52.037 -0.020 0.000 0.781 109 A CB -0.076 18.919 19.000 -0.008 0.000 1.019 109 A HN 0.643 nan 8.150 nan 0.000 0.490 110 D N 0.448 120.983 120.400 0.225 0.000 2.506 110 D HA 0.400 5.040 4.640 0.000 0.000 0.234 110 D C 0.143 176.594 176.300 0.251 0.000 1.143 110 D CA 1.720 55.915 54.000 0.326 0.000 0.871 110 D CB 0.704 41.649 40.800 0.242 0.000 1.190 110 D HN 0.789 nan 8.370 nan 0.000 0.459 111 A N 1.000 124.011 122.820 0.318 0.000 2.459 111 A HA 0.665 4.986 4.320 0.000 0.000 0.296 111 A C -0.465 177.237 177.584 0.196 0.000 1.039 111 A CA -0.615 51.552 52.037 0.217 0.000 0.698 111 A CB 1.385 20.491 19.000 0.178 0.000 1.261 111 A HN 0.555 nan 8.150 nan 0.000 0.405 112 A N 3.622 126.519 122.820 0.128 0.000 2.407 112 A HA 0.698 5.018 4.320 0.000 0.000 0.248 112 A C -2.221 175.376 177.584 0.023 0.000 1.082 112 A CA -1.149 50.922 52.037 0.055 0.000 0.785 112 A CB -0.393 18.649 19.000 0.070 0.000 1.020 112 A HN 0.590 nan 8.150 nan 0.000 0.489 113 P HA 0.175 nan 4.420 nan 0.000 0.275 113 P C -0.494 176.847 177.300 0.069 0.000 1.227 113 P CA 0.071 63.214 63.100 0.071 0.000 0.781 113 P CB 0.534 32.197 31.700 -0.061 0.000 0.906 114 T N 2.323 116.943 114.554 0.109 0.000 2.727 114 T HA 0.282 4.632 4.350 0.000 0.000 0.298 114 T C 0.221 174.983 174.700 0.104 0.000 0.942 114 T CA -0.242 61.909 62.100 0.084 0.000 0.997 114 T CB 0.028 68.944 68.868 0.079 0.000 0.917 114 T HN 0.090 nan 8.240 nan 0.000 0.487 115 V N 3.544 123.497 119.914 0.064 0.000 2.427 115 V HA 0.623 4.743 4.120 0.000 0.000 0.286 115 V C 0.123 176.242 176.094 0.042 0.000 1.034 115 V CA -0.648 61.685 62.300 0.056 0.000 0.893 115 V CB 1.758 33.575 31.823 -0.011 0.000 0.982 115 V HN 0.895 nan 8.190 nan 0.000 0.452 116 S N 4.708 120.453 115.700 0.075 0.000 2.575 116 S HA 0.662 5.132 4.470 0.000 0.000 0.278 116 S C -0.732 173.797 174.600 -0.118 0.000 1.139 116 S CA -0.378 57.806 58.200 -0.027 0.000 0.954 116 S CB 1.819 65.115 63.200 0.160 0.000 1.054 116 S HN 0.672 nan 8.310 nan 0.000 0.483 117 I N 2.708 123.082 120.570 -0.326 0.000 2.603 117 I HA 0.697 4.867 4.170 0.000 0.000 0.300 117 I C -1.876 173.936 176.117 -0.508 0.000 1.017 117 I CA -1.140 60.057 61.300 -0.171 0.000 1.098 117 I CB 1.215 39.245 38.000 0.050 0.000 1.279 117 I HN 0.606 nan 8.210 nan 0.000 0.437 118 F N 6.065 126.045 119.950 0.050 0.000 2.585 118 F HA 0.455 4.982 4.527 0.000 0.000 0.319 118 F C -2.360 173.305 175.800 -0.224 0.000 1.165 118 F CA -1.900 56.034 58.000 -0.110 0.000 0.949 118 F CB 1.462 40.403 39.000 -0.098 0.000 1.218 118 F HN 0.229 nan 8.300 nan 0.000 0.453 119 P HA 0.172 nan 4.420 nan 0.000 0.270 119 P C -2.524 174.603 177.300 -0.289 0.000 1.223 119 P CA -1.041 61.673 63.100 -0.643 0.000 0.785 119 P CB -0.028 31.123 31.700 -0.915 0.000 0.923 120 P HA -0.006 nan 4.420 nan 0.000 0.267 120 P C -0.062 177.111 177.300 -0.211 0.000 1.200 120 P CA 0.165 63.062 63.100 -0.337 0.000 0.772 120 P CB 0.051 31.412 31.700 -0.566 0.000 0.855 121 S N 0.668 116.279 115.700 -0.149 0.000 2.576 121 S HA 0.067 4.537 4.470 0.000 0.000 0.276 121 S C 1.454 176.004 174.600 -0.083 0.000 1.339 121 S CA 0.182 58.324 58.200 -0.096 0.000 1.039 121 S CB 0.214 63.368 63.200 -0.078 0.000 0.902 121 S HN 0.485 nan 8.310 nan 0.000 0.516 122 S N 1.757 117.428 115.700 -0.050 0.000 2.419 122 S HA -0.217 4.253 4.470 0.000 0.000 0.235 122 S C 1.350 175.931 174.600 -0.030 0.000 1.019 122 S CA 1.277 59.460 58.200 -0.028 0.000 0.982 122 S CB -0.856 62.338 63.200 -0.011 0.000 0.789 122 S HN 0.891 nan 8.310 nan 0.000 0.490 123 E N 1.216 121.394 120.200 -0.036 0.000 2.150 123 E HA -0.182 4.168 4.350 0.000 0.000 0.193 123 E C 2.296 178.872 176.600 -0.041 0.000 0.985 123 E CA 1.027 57.407 56.400 -0.033 0.000 0.814 123 E CB -0.291 29.390 29.700 -0.032 0.000 0.752 123 E HN 0.716 nan 8.360 nan 0.000 0.466 124 Q N 1.118 120.882 119.800 -0.059 0.000 2.046 124 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 124 Q C 2.345 178.309 176.000 -0.061 0.000 0.975 124 Q CA 0.825 56.587 55.803 -0.069 0.000 0.836 124 Q CB 0.003 28.681 28.738 -0.100 0.000 0.896 124 Q HN 0.281 nan 8.270 nan 0.000 0.428 125 L N 0.137 121.322 121.223 -0.063 0.000 2.043 125 L HA -0.241 4.100 4.340 0.000 0.000 0.212 125 L C 2.476 179.339 176.870 -0.012 0.000 1.075 125 L CA 1.666 56.486 54.840 -0.033 0.000 0.752 125 L CB -0.681 41.372 42.059 -0.009 0.000 0.891 125 L HN 0.279 nan 8.230 nan 0.000 0.432 126 T N -1.269 113.277 114.554 -0.013 0.000 2.778 126 T HA -0.191 4.159 4.350 0.000 0.000 0.269 126 T C 1.981 176.675 174.700 -0.010 0.000 1.050 126 T CA 1.732 63.828 62.100 -0.008 0.000 1.137 126 T CB -0.135 68.727 68.868 -0.010 0.000 0.860 126 T HN 0.281 nan 8.240 nan 0.000 0.468 127 S N -0.546 115.144 115.700 -0.017 0.000 2.527 127 S HA 0.319 4.790 4.470 0.000 0.000 0.222 127 S C 1.777 176.369 174.600 -0.014 0.000 0.985 127 S CA 0.635 58.825 58.200 -0.017 0.000 0.921 127 S CB 0.139 63.324 63.200 -0.025 0.000 0.772 127 S HN 0.762 nan 8.310 nan 0.000 0.529 128 G N 0.534 109.327 108.800 -0.011 0.000 2.179 128 G HA2 -0.093 3.867 3.960 0.000 0.000 0.220 128 G HA3 -0.093 3.867 3.960 0.000 0.000 0.220 128 G C 0.145 175.040 174.900 -0.008 0.000 0.990 128 G CA -0.358 44.740 45.100 -0.003 0.000 0.646 128 G HN 0.815 nan 8.290 nan 0.000 0.517 129 G N -0.812 107.971 108.800 -0.028 0.000 2.473 129 G HA2 0.876 4.836 3.960 0.000 0.000 0.321 129 G HA3 0.876 4.836 3.960 0.000 0.000 0.321 129 G C -0.481 174.365 174.900 -0.091 0.000 1.200 129 G CA -0.053 45.018 45.100 -0.047 0.000 0.963 129 G HN 1.621 nan 8.290 nan 0.000 0.483 130 A N 0.722 123.466 122.820 -0.126 0.000 2.499 130 A HA 0.707 5.027 4.320 0.000 0.000 0.280 130 A C -0.238 177.183 177.584 -0.272 0.000 1.135 130 A CA -0.471 51.404 52.037 -0.270 0.000 0.744 130 A CB 1.122 19.896 19.000 -0.377 0.000 1.213 130 A HN 0.691 nan 8.150 nan 0.000 0.434 131 S N 1.016 116.559 115.700 -0.262 0.000 2.462 131 S HA 0.576 5.046 4.470 0.000 0.000 0.294 131 S C -0.089 174.367 174.600 -0.240 0.000 1.144 131 S CA -0.503 57.561 58.200 -0.227 0.000 1.088 131 S CB 1.421 64.522 63.200 -0.165 0.000 1.009 131 S HN 0.632 nan 8.310 nan 0.000 0.484 132 V N 3.812 123.590 119.914 -0.228 0.000 2.370 132 V HA 0.472 4.592 4.120 0.000 0.000 0.283 132 V C -0.249 175.853 176.094 0.012 0.000 1.023 132 V CA -0.705 61.549 62.300 -0.077 0.000 0.857 132 V CB 1.280 33.085 31.823 -0.031 0.000 0.985 132 V HN 0.657 nan 8.190 nan 0.000 0.443 133 V N 3.775 123.773 119.914 0.140 0.000 2.513 133 V HA 0.480 4.601 4.120 0.000 0.000 0.299 133 V C -0.210 175.990 176.094 0.176 0.000 1.035 133 V CA -0.452 61.882 62.300 0.057 0.000 0.889 133 V CB 1.801 33.489 31.823 -0.226 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.440 134 c N 6.213 124.870 118.600 0.096 0.000 2.364 134 c HA 0.744 5.314 4.570 0.000 0.000 0.324 134 c C -0.755 173.260 174.090 -0.126 0.000 1.234 134 c CA -0.675 55.649 56.329 -0.008 0.000 1.417 134 c CB -0.028 42.423 42.510 -0.098 0.000 2.101 134 c HN 0.678 nan 8.230 nan 0.000 0.466 135 F N 5.658 125.733 119.950 0.208 0.000 2.404 135 F HA 0.675 5.202 4.527 0.001 0.000 0.339 135 F C -0.006 175.861 175.800 0.113 0.000 1.105 135 F CA -0.948 57.148 58.000 0.159 0.000 1.087 135 F CB 1.254 40.372 39.000 0.198 0.000 1.143 135 F HN 0.264 nan 8.300 nan 0.000 0.491 136 L N 4.453 125.881 121.223 0.343 0.000 2.384 136 L HA 0.406 4.746 4.340 0.000 0.000 0.261 136 L C -0.675 176.458 176.870 0.438 0.000 1.024 136 L CA -0.416 54.587 54.840 0.272 0.000 0.899 136 L CB 0.351 42.488 42.059 0.131 0.000 1.243 136 L HN 0.406 nan 8.230 nan 0.000 0.449 137 N N 1.753 120.643 118.700 0.317 0.000 2.405 137 N HA 0.379 5.119 4.740 0.000 0.000 0.299 137 N C -0.055 175.554 175.510 0.166 0.000 1.075 137 N CA -0.722 52.454 53.050 0.210 0.000 0.884 137 N CB 1.176 39.720 38.487 0.095 0.000 1.194 137 N HN 0.373 nan 8.380 nan 0.000 0.491 138 N N -0.419 118.279 118.700 -0.004 0.000 2.756 138 N HA -0.204 4.536 4.740 0.000 0.000 0.248 138 N C -1.201 174.336 175.510 0.044 0.000 1.062 138 N CA 0.602 53.627 53.050 -0.042 0.000 0.696 138 N CB -1.671 36.811 38.487 -0.007 0.000 0.946 138 N HN 0.491 nan 8.380 nan 0.000 0.548 139 F N -1.878 118.115 119.950 0.073 0.000 2.450 139 F HA 0.822 5.349 4.527 0.001 0.000 0.328 139 F C -0.052 175.907 175.800 0.264 0.000 1.068 139 F CA -1.368 56.643 58.000 0.018 0.000 1.007 139 F CB 1.065 39.892 39.000 -0.289 0.000 1.251 139 F HN 0.025 nan 8.300 nan 0.000 0.492 140 Y N 2.033 122.569 120.300 0.395 0.000 2.436 140 Y HA 0.439 4.989 4.550 0.000 0.000 0.327 140 Y C -2.895 173.310 175.900 0.508 0.000 1.138 140 Y CA -2.269 56.090 58.100 0.432 0.000 1.042 140 Y CB 2.243 40.857 38.460 0.257 0.000 1.302 140 Y HN 0.519 nan 8.280 nan 0.000 0.439 141 P HA 0.118 nan 4.420 nan 0.000 0.286 141 P C -0.362 176.887 177.300 -0.085 0.000 1.293 141 P CA -0.082 62.616 63.100 -0.670 0.000 0.770 141 P CB 0.966 32.348 31.700 -0.530 0.000 1.206 142 K N -1.051 119.097 120.400 -0.420 0.000 2.365 142 K HA 0.021 4.341 4.320 0.000 0.000 0.199 142 K C -0.030 176.578 176.600 0.014 0.000 1.045 142 K CA 0.709 56.722 56.287 -0.457 0.000 0.962 142 K CB -0.325 31.426 32.500 -1.248 0.000 0.759 142 K HN 0.222 nan 8.250 nan 0.000 0.469 143 D N 1.355 121.735 120.400 -0.033 0.000 2.304 143 D HA 0.319 4.960 4.640 0.000 0.000 0.250 143 D C -0.525 175.808 176.300 0.056 0.000 1.107 143 D CA 0.029 54.021 54.000 -0.013 0.000 0.885 143 D CB 1.576 42.320 40.800 -0.092 0.000 1.192 143 D HN 0.210 nan 8.370 nan 0.000 0.436 144 I N 1.260 121.860 120.570 0.051 0.000 2.828 144 I HA 0.193 4.363 4.170 0.000 0.000 0.295 144 I C -1.804 174.339 176.117 0.043 0.000 1.459 144 I CA -0.608 60.684 61.300 -0.014 0.000 1.015 144 I CB 2.016 39.814 38.000 -0.337 0.000 1.345 144 I HN 0.120 nan 8.210 nan 0.000 0.449 145 N N 4.830 123.532 118.700 0.002 0.000 2.296 145 N HA 0.523 5.263 4.740 0.000 0.000 0.294 145 N C -1.681 173.823 175.510 -0.010 0.000 1.033 145 N CA -0.357 52.712 53.050 0.032 0.000 0.839 145 N CB 3.060 41.561 38.487 0.023 0.000 1.395 145 N HN 0.305 nan 8.380 nan 0.000 0.479 146 V N 1.765 121.686 119.914 0.012 0.000 2.513 146 V HA 0.466 4.586 4.120 0.000 0.000 0.299 146 V C -0.590 175.481 176.094 -0.038 0.000 1.035 146 V CA -0.512 61.751 62.300 -0.062 0.000 0.889 146 V CB 1.740 33.516 31.823 -0.079 0.000 0.988 146 V HN 0.565 nan 8.190 nan 0.000 0.440 147 K N 5.086 125.412 120.400 -0.123 0.000 2.397 147 K HA 0.449 4.769 4.320 0.000 0.000 0.253 147 K C -1.771 174.732 176.600 -0.162 0.000 0.932 147 K CA -0.622 55.633 56.287 -0.053 0.000 0.795 147 K CB 1.485 33.963 32.500 -0.036 0.000 1.159 147 K HN 0.688 nan 8.250 nan 0.000 0.424 148 W N 2.678 123.974 121.300 -0.007 0.000 2.449 148 W HA 0.431 5.091 4.660 0.000 0.000 0.331 148 W C -0.225 176.268 176.519 -0.042 0.000 1.119 148 W CA -0.394 56.944 57.345 -0.011 0.000 1.240 148 W CB 1.406 30.872 29.460 0.009 0.000 1.251 148 W HN 0.292 nan 8.180 nan 0.000 0.576 149 K N 2.817 123.330 120.400 0.188 0.000 2.482 149 K HA 0.556 4.877 4.320 0.000 0.000 0.251 149 K C -1.283 175.275 176.600 -0.070 0.000 0.936 149 K CA -0.672 55.630 56.287 0.026 0.000 0.791 149 K CB 1.904 34.378 32.500 -0.043 0.000 1.213 149 K HN 0.328 nan 8.250 nan 0.000 0.428 150 I N 2.926 123.376 120.570 -0.199 0.000 2.410 150 I HA 0.153 4.323 4.170 0.000 0.000 0.286 150 I C -0.510 175.359 176.117 -0.414 0.000 1.009 150 I CA -0.429 60.592 61.300 -0.464 0.000 1.111 150 I CB 1.693 39.334 38.000 -0.598 0.000 1.262 150 I HN 0.681 nan 8.210 nan 0.000 0.443 151 D N 5.400 125.575 120.400 -0.376 0.000 2.751 151 D HA -0.205 4.436 4.640 0.000 0.000 0.233 151 D C 1.148 177.361 176.300 -0.145 0.000 1.149 151 D CA 1.742 55.617 54.000 -0.208 0.000 0.682 151 D CB -0.818 39.912 40.800 -0.118 0.000 1.068 151 D HN 1.154 nan 8.370 nan 0.000 0.429 152 G N -1.518 107.196 108.800 -0.144 0.000 2.176 152 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 152 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 152 G C 0.279 175.129 174.900 -0.082 0.000 0.979 152 G CA 0.440 45.482 45.100 -0.096 0.000 0.641 152 G HN 0.576 nan 8.290 nan 0.000 0.530 153 S N 0.310 115.948 115.700 -0.105 0.000 2.437 153 S HA 0.502 4.972 4.470 0.000 0.000 0.305 153 S C 0.083 174.647 174.600 -0.060 0.000 1.109 153 S CA -0.527 57.626 58.200 -0.079 0.000 1.099 153 S CB 2.063 65.209 63.200 -0.089 0.000 1.004 153 S HN 0.499 nan 8.310 nan 0.000 0.475 154 E N 1.850 122.035 120.200 -0.025 0.000 2.558 154 E HA -0.035 4.316 4.350 0.000 0.000 0.255 154 E C -0.071 176.538 176.600 0.016 0.000 0.968 154 E CA 0.088 56.494 56.400 0.011 0.000 0.939 154 E CB 0.410 30.119 29.700 0.016 0.000 0.921 154 E HN 0.334 nan 8.360 nan 0.000 0.477 155 R N 3.067 123.603 120.500 0.061 0.000 2.393 155 R HA 0.115 4.455 4.340 0.000 0.000 0.315 155 R C 0.134 176.482 176.300 0.079 0.000 0.952 155 R CA -0.098 56.029 56.100 0.045 0.000 0.842 155 R CB 0.840 31.156 30.300 0.027 0.000 1.163 155 R HN 0.670 nan 8.270 nan 0.000 0.450 156 Q N 1.601 121.428 119.800 0.045 0.000 2.391 156 Q HA 0.264 4.604 4.340 0.000 0.000 0.243 156 Q C -0.229 175.782 176.000 0.018 0.000 0.874 156 Q CA -0.409 55.426 55.803 0.053 0.000 0.950 156 Q CB 0.173 28.947 28.738 0.060 0.000 1.103 156 Q HN 0.338 nan 8.270 nan 0.000 0.544 157 N N 1.610 120.311 118.700 0.001 0.000 2.458 157 N HA 0.198 4.938 4.740 0.000 0.000 0.258 157 N C 0.745 176.227 175.510 -0.046 0.000 1.219 157 N CA 1.557 54.599 53.050 -0.012 0.000 0.902 157 N CB 0.928 39.411 38.487 -0.006 0.000 1.076 157 N HN 0.520 nan 8.380 nan 0.000 0.455 158 G N 0.088 108.859 108.800 -0.048 0.000 2.143 158 G HA2 -0.239 3.721 3.960 0.000 0.000 0.249 158 G HA3 -0.239 3.721 3.960 0.000 0.000 0.249 158 G C -0.264 174.553 174.900 -0.137 0.000 0.981 158 G CA 0.161 45.212 45.100 -0.082 0.000 0.665 158 G HN 0.473 nan 8.290 nan 0.000 0.528 159 V N 1.195 121.041 119.914 -0.115 0.000 2.407 159 V HA 0.718 4.838 4.120 0.000 0.000 0.278 159 V C 0.543 176.614 176.094 -0.039 0.000 1.037 159 V CA -0.394 61.830 62.300 -0.127 0.000 0.900 159 V CB 1.588 33.381 31.823 -0.051 0.000 0.983 159 V HN 0.311 nan 8.190 nan 0.000 0.459 160 L N 5.195 126.389 121.223 -0.048 0.000 2.381 160 L HA 0.657 4.997 4.340 0.000 0.000 0.268 160 L C -0.536 176.297 176.870 -0.061 0.000 0.997 160 L CA -0.540 54.286 54.840 -0.024 0.000 0.818 160 L CB 2.391 44.435 42.059 -0.025 0.000 1.310 160 L HN 0.557 nan 8.230 nan 0.000 0.416 161 N N 0.827 119.450 118.700 -0.128 0.000 2.292 161 N HA 0.592 5.332 4.740 0.000 0.000 0.303 161 N C -1.374 173.766 175.510 -0.618 0.000 1.140 161 N CA -0.520 52.280 53.050 -0.416 0.000 0.788 161 N CB 2.361 40.492 38.487 -0.594 0.000 1.361 161 N HN 0.422 nan 8.380 nan 0.000 0.489 162 S N 0.361 115.612 115.700 -0.749 0.000 2.540 162 S HA 0.670 5.140 4.470 0.000 0.000 0.275 162 S C -1.880 172.487 174.600 -0.389 0.000 1.123 162 S CA -0.710 57.249 58.200 -0.400 0.000 0.907 162 S CB 0.770 63.922 63.200 -0.080 0.000 1.081 162 S HN 0.413 nan 8.310 nan 0.000 0.476 163 W N 3.195 124.584 121.300 0.148 0.000 2.785 163 W HA 0.336 4.996 4.660 0.000 0.000 0.333 163 W C 0.381 176.984 176.519 0.139 0.000 1.062 163 W CA -0.889 56.559 57.345 0.171 0.000 1.233 163 W CB 1.546 31.114 29.460 0.180 0.000 1.413 163 W HN 0.768 nan 8.180 nan 0.000 0.489 164 T N -1.247 113.496 114.554 0.315 0.000 2.816 164 T HA 0.171 4.521 4.350 0.000 0.000 0.282 164 T C 0.100 174.933 174.700 0.223 0.000 0.993 164 T CA -0.534 61.684 62.100 0.196 0.000 0.994 164 T CB 1.307 70.227 68.868 0.087 0.000 1.025 164 T HN 0.150 nan 8.240 nan 0.000 0.529 165 D N 0.526 121.007 120.400 0.134 0.000 2.360 165 D HA 0.127 4.767 4.640 0.000 0.000 0.242 165 D C 0.417 176.697 176.300 -0.034 0.000 1.184 165 D CA -0.276 53.793 54.000 0.115 0.000 0.930 165 D CB 0.400 41.241 40.800 0.068 0.000 1.161 165 D HN 0.715 nan 8.370 nan 0.000 0.447 166 Q N 0.917 120.624 119.800 -0.155 0.000 2.304 166 Q HA -0.088 4.253 4.340 0.000 0.000 0.301 166 Q C -0.146 175.656 176.000 -0.330 0.000 1.063 166 Q CA 0.266 55.717 55.803 -0.586 0.000 0.947 166 Q CB 0.533 28.976 28.738 -0.493 0.000 1.201 166 Q HN 0.329 nan 8.270 nan 0.000 0.389 167 D N 1.792 121.975 120.400 -0.361 0.000 2.424 167 D HA -0.035 4.605 4.640 0.000 0.000 0.244 167 D C 0.539 176.732 176.300 -0.179 0.000 1.134 167 D CA 0.435 54.306 54.000 -0.216 0.000 0.881 167 D CB 1.032 41.713 40.800 -0.199 0.000 1.191 167 D HN 0.741 nan 8.370 nan 0.000 0.445 168 S N 3.910 119.535 115.700 -0.125 0.000 2.423 168 S HA -0.098 4.372 4.470 0.000 0.000 0.231 168 S C 1.431 175.967 174.600 -0.107 0.000 1.014 168 S CA 0.482 58.619 58.200 -0.104 0.000 0.965 168 S CB 0.257 63.414 63.200 -0.071 0.000 0.785 168 S HN 0.416 nan 8.310 nan 0.000 0.495 169 K N 1.763 122.100 120.400 -0.105 0.000 2.121 169 K HA 0.060 4.380 4.320 0.000 0.000 0.203 169 K C 1.418 177.951 176.600 -0.112 0.000 1.041 169 K CA 1.574 57.803 56.287 -0.095 0.000 0.969 169 K CB -0.484 31.969 32.500 -0.078 0.000 0.799 169 K HN 0.647 nan 8.250 nan 0.000 0.456 170 D N -1.107 119.218 120.400 -0.125 0.000 2.398 170 D HA 0.067 4.707 4.640 0.000 0.000 0.210 170 D C -0.098 176.097 176.300 -0.176 0.000 1.094 170 D CA 0.072 53.993 54.000 -0.131 0.000 0.839 170 D CB 0.416 41.154 40.800 -0.103 0.000 0.963 170 D HN -0.086 nan 8.370 nan 0.000 0.506 171 S N -0.903 114.671 115.700 -0.210 0.000 3.490 171 S HA -0.184 4.286 4.470 0.000 0.000 0.301 171 S C 0.620 175.056 174.600 -0.272 0.000 1.233 171 S CA 1.031 59.073 58.200 -0.265 0.000 0.914 171 S CB -2.674 60.361 63.200 -0.275 0.000 1.047 171 S HN 0.852 nan 8.310 nan 0.000 0.602 172 T N -1.249 113.159 114.554 -0.243 0.000 2.849 172 T HA 0.727 5.077 4.350 0.000 0.000 0.276 172 T C -0.264 174.157 174.700 -0.465 0.000 0.971 172 T CA -0.508 61.495 62.100 -0.160 0.000 0.949 172 T CB 0.840 69.647 68.868 -0.101 0.000 1.093 172 T HN 0.185 nan 8.240 nan 0.000 0.545 173 Y N -0.876 119.222 120.300 -0.337 0.000 2.524 173 Y HA 0.649 5.199 4.550 0.000 0.000 0.344 173 Y C 0.340 175.672 175.900 -0.947 0.000 1.012 173 Y CA -0.894 56.892 58.100 -0.524 0.000 1.068 173 Y CB 2.637 40.813 38.460 -0.472 0.000 1.249 173 Y HN 0.775 nan 8.280 nan 0.000 0.468 174 S N 2.611 118.136 115.700 -0.291 0.000 2.570 174 S HA 0.680 5.150 4.470 0.000 0.000 0.286 174 S C -1.241 173.526 174.600 0.278 0.000 1.099 174 S CA -0.900 57.271 58.200 -0.048 0.000 0.913 174 S CB 1.952 65.154 63.200 0.004 0.000 1.085 174 S HN 0.660 nan 8.310 nan 0.000 0.480 175 M N 2.496 122.356 119.600 0.433 0.000 2.518 175 M HA 0.591 5.071 4.480 0.000 0.000 0.300 175 M C -1.223 175.191 176.300 0.191 0.000 1.175 175 M CA -0.459 54.963 55.300 0.202 0.000 0.890 175 M CB 1.963 34.658 32.600 0.159 0.000 1.710 175 M HN 0.776 nan 8.290 nan 0.000 0.453 176 S N 1.896 117.638 115.700 0.069 0.000 2.513 176 S HA 0.699 5.169 4.470 0.000 0.000 0.299 176 S C -0.996 173.586 174.600 -0.031 0.000 1.087 176 S CA -0.646 57.641 58.200 0.144 0.000 1.012 176 S CB 1.915 65.297 63.200 0.303 0.000 1.044 176 S HN 0.675 nan 8.310 nan 0.000 0.485 177 S N 1.610 117.333 115.700 0.039 0.000 2.502 177 S HA 0.706 5.177 4.470 0.000 0.000 0.304 177 S C -1.036 173.698 174.600 0.222 0.000 1.097 177 S CA -0.441 57.848 58.200 0.148 0.000 1.045 177 S CB 1.080 64.473 63.200 0.321 0.000 1.019 177 S HN 0.828 nan 8.310 nan 0.000 0.481 178 T N 5.175 119.764 114.554 0.059 0.000 2.815 178 T HA 0.387 4.737 4.350 0.000 0.000 0.289 178 T C -0.931 173.594 174.700 -0.293 0.000 1.000 178 T CA -0.429 61.618 62.100 -0.088 0.000 0.958 178 T CB 0.984 69.795 68.868 -0.094 0.000 0.944 178 T HN 0.516 nan 8.240 nan 0.000 0.442 179 L N 4.222 125.077 121.223 -0.613 0.000 2.255 179 L HA 0.542 4.882 4.340 0.000 0.000 0.289 179 L C -0.218 176.418 176.870 -0.391 0.000 1.046 179 L CA 0.283 54.691 54.840 -0.720 0.000 0.816 179 L CB 0.527 41.785 42.059 -1.335 0.000 1.197 179 L HN 0.548 nan 8.230 nan 0.000 0.427 180 T N 6.735 121.139 114.554 -0.250 0.000 2.771 180 T HA 0.677 5.027 4.350 0.000 0.000 0.281 180 T C -0.201 174.436 174.700 -0.105 0.000 0.982 180 T CA -0.291 61.712 62.100 -0.161 0.000 0.978 180 T CB 0.789 69.586 68.868 -0.119 0.000 0.930 180 T HN 0.482 nan 8.240 nan 0.000 0.447 181 L N 1.759 122.938 121.223 -0.073 0.000 2.303 181 L HA 0.647 4.988 4.340 0.000 0.000 0.256 181 L C 0.802 177.675 176.870 0.005 0.000 1.034 181 L CA -1.420 53.419 54.840 -0.001 0.000 0.832 181 L CB 1.942 44.051 42.059 0.084 0.000 1.403 181 L HN 0.613 nan 8.230 nan 0.000 0.419 182 T N -3.198 111.380 114.554 0.040 0.000 2.868 182 T HA 0.125 4.475 4.350 0.000 0.000 0.292 182 T C 0.819 175.567 174.700 0.080 0.000 1.028 182 T CA -0.514 61.611 62.100 0.040 0.000 1.059 182 T CB 1.467 70.360 68.868 0.041 0.000 0.991 182 T HN 0.734 nan 8.240 nan 0.000 0.531 183 K N 0.994 121.433 120.400 0.065 0.000 2.032 183 K HA -0.227 4.093 4.320 0.000 0.000 0.209 183 K C 1.540 178.224 176.600 0.140 0.000 1.048 183 K CA 2.264 58.617 56.287 0.110 0.000 0.927 183 K CB -0.489 32.051 32.500 0.067 0.000 0.712 183 K HN 0.750 nan 8.250 nan 0.000 0.441 184 D N 0.249 120.701 120.400 0.087 0.000 2.104 184 D HA -0.178 4.463 4.640 0.000 0.000 0.194 184 D C 1.886 178.233 176.300 0.079 0.000 0.994 184 D CA 1.446 55.485 54.000 0.066 0.000 0.830 184 D CB 0.082 40.905 40.800 0.039 0.000 0.959 184 D HN 0.344 nan 8.370 nan 0.000 0.452 185 E N -0.793 119.473 120.200 0.111 0.000 2.072 185 E HA -0.210 4.141 4.350 0.000 0.000 0.191 185 E C 1.901 178.647 176.600 0.243 0.000 0.985 185 E CA 0.537 57.026 56.400 0.148 0.000 0.801 185 E CB -0.077 29.714 29.700 0.152 0.000 0.750 185 E HN 0.392 nan 8.360 nan 0.000 0.452 186 Y N 1.812 122.198 120.300 0.144 0.000 2.207 186 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 186 Y C 1.524 177.552 175.900 0.215 0.000 1.156 186 Y CA 1.898 60.114 58.100 0.194 0.000 1.182 186 Y CB 0.016 38.501 38.460 0.041 0.000 0.979 186 Y HN 0.038 nan 8.280 nan 0.000 0.521 187 E N -0.373 119.832 120.200 0.008 0.000 2.502 187 E HA -0.035 4.315 4.350 0.000 0.000 0.194 187 E C 1.761 178.294 176.600 -0.111 0.000 1.062 187 E CA 0.022 56.367 56.400 -0.093 0.000 0.867 187 E CB 0.018 29.723 29.700 0.008 0.000 0.888 187 E HN 0.496 nan 8.360 nan 0.000 0.510 188 R N 0.131 120.544 120.500 -0.144 0.000 2.297 188 R HA 0.075 4.416 4.340 0.000 0.000 0.197 188 R C 0.414 176.348 176.300 -0.611 0.000 0.943 188 R CA 0.463 56.351 56.100 -0.355 0.000 1.038 188 R CB 0.294 30.335 30.300 -0.431 0.000 0.957 188 R HN 0.144 nan 8.270 nan 0.000 0.484 189 H N -1.924 117.113 119.070 -0.055 0.000 2.894 189 H HA 0.161 4.717 4.556 0.000 0.000 0.368 189 H C -0.023 175.252 175.328 -0.089 0.000 1.181 189 H CA -0.705 55.279 56.048 -0.107 0.000 1.146 189 H CB 1.727 31.365 29.762 -0.206 0.000 1.839 189 H HN -0.062 nan 8.280 nan 0.000 0.557 190 N N 0.235 118.936 118.700 0.001 0.000 2.622 190 N HA -0.069 4.672 4.740 0.000 0.000 0.213 190 N C 0.025 175.520 175.510 -0.024 0.000 1.037 190 N CA 0.283 53.334 53.050 0.001 0.000 0.999 190 N CB 0.616 39.095 38.487 -0.013 0.000 1.342 190 N HN 0.454 nan 8.380 nan 0.000 0.465 191 S N -0.170 115.422 115.700 -0.179 0.000 2.462 191 S HA 0.422 4.892 4.470 0.000 0.000 0.294 191 S C -1.343 172.965 174.600 -0.486 0.000 1.144 191 S CA -0.640 57.424 58.200 -0.226 0.000 1.088 191 S CB 0.873 63.979 63.200 -0.157 0.000 1.009 191 S HN 0.239 nan 8.310 nan 0.000 0.484 192 Y N 1.309 121.329 120.300 -0.467 0.000 2.350 192 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 192 Y C 0.380 176.119 175.900 -0.269 0.000 0.961 192 Y CA -0.556 57.316 58.100 -0.380 0.000 1.100 192 Y CB 2.461 40.564 38.460 -0.595 0.000 1.179 192 Y HN 0.719 nan 8.280 nan 0.000 0.454 193 T N 2.464 117.022 114.554 0.007 0.000 2.841 193 T HA 0.355 4.705 4.350 0.000 0.000 0.283 193 T C -1.243 173.317 174.700 -0.234 0.000 1.000 193 T CA -0.576 61.474 62.100 -0.084 0.000 0.977 193 T CB 1.192 70.000 68.868 -0.099 0.000 0.979 193 T HN 0.721 nan 8.240 nan 0.000 0.446 194 c N 3.715 122.080 118.600 -0.392 0.000 2.298 194 c HA 0.582 5.152 4.570 0.000 0.000 0.323 194 c C -0.380 173.472 174.090 -0.396 0.000 1.284 194 c CA -0.440 55.466 56.329 -0.706 0.000 1.577 194 c CB -0.523 41.546 42.510 -0.734 0.000 2.249 194 c HN 0.939 nan 8.230 nan 0.000 0.497 195 E N 3.918 123.899 120.200 -0.366 0.000 2.155 195 E HA 0.546 4.896 4.350 0.000 0.000 0.264 195 E C -0.655 175.836 176.600 -0.182 0.000 0.886 195 E CA -0.229 56.044 56.400 -0.212 0.000 0.752 195 E CB 1.819 31.431 29.700 -0.146 0.000 1.133 195 E HN 0.823 nan 8.360 nan 0.000 0.414 196 A N 3.105 125.839 122.820 -0.143 0.000 2.252 196 A HA 0.407 4.728 4.320 0.000 0.000 0.309 196 A C -0.151 177.387 177.584 -0.076 0.000 1.285 196 A CA -0.416 51.548 52.037 -0.121 0.000 0.900 196 A CB 0.569 19.491 19.000 -0.129 0.000 1.157 196 A HN 0.466 nan 8.150 nan 0.000 0.536 197 T N 3.534 118.053 114.554 -0.058 0.000 2.767 197 T HA 0.507 4.858 4.350 0.000 0.000 0.284 197 T C -0.514 174.190 174.700 0.005 0.000 0.973 197 T CA -0.023 62.062 62.100 -0.026 0.000 0.996 197 T CB 0.308 69.157 68.868 -0.031 0.000 0.927 197 T HN 0.727 nan 8.240 nan 0.000 0.456 198 H N 1.597 120.608 119.070 -0.098 0.000 3.012 198 H HA 0.309 4.865 4.556 0.000 0.000 0.367 198 H C 0.548 175.845 175.328 -0.052 0.000 1.211 198 H CA -0.684 55.301 56.048 -0.105 0.000 1.139 198 H CB 1.768 31.444 29.762 -0.143 0.000 1.838 198 H HN 0.482 nan 8.280 nan 0.000 0.550 199 K N 0.445 120.474 120.400 -0.620 0.000 2.127 199 K HA -0.144 4.176 4.320 0.000 0.000 0.208 199 K C 1.665 178.196 176.600 -0.115 0.000 1.047 199 K CA 2.286 58.377 56.287 -0.326 0.000 0.927 199 K CB -0.142 32.143 32.500 -0.358 0.000 0.716 199 K HN 0.671 nan 8.250 nan 0.000 0.450 200 T N -1.934 112.629 114.554 0.014 0.000 2.977 200 T HA -0.057 4.293 4.350 0.000 0.000 0.271 200 T C 0.961 175.709 174.700 0.081 0.000 1.105 200 T CA 0.566 62.743 62.100 0.128 0.000 1.116 200 T CB 0.109 69.141 68.868 0.273 0.000 0.878 200 T HN -0.017 nan 8.240 nan 0.000 0.509 201 S N -0.783 114.951 115.700 0.057 0.000 2.541 201 S HA 0.474 4.945 4.470 0.000 0.000 0.271 201 S C 0.894 175.498 174.600 0.008 0.000 1.133 201 S CA -0.093 58.126 58.200 0.032 0.000 0.876 201 S CB 1.786 65.009 63.200 0.038 0.000 1.105 201 S HN 0.258 nan 8.310 nan 0.000 0.470 202 T N 1.978 116.534 114.554 0.002 0.000 2.867 202 T HA 0.082 4.432 4.350 0.000 0.000 0.268 202 T C 0.531 175.226 174.700 -0.007 0.000 1.057 202 T CA 1.257 63.354 62.100 -0.006 0.000 1.136 202 T CB -0.230 68.636 68.868 -0.004 0.000 0.874 202 T HN 0.480 nan 8.240 nan 0.000 0.466 203 S N 3.480 119.178 115.700 -0.004 0.000 2.480 203 S HA 0.527 4.997 4.470 0.000 0.000 0.286 203 S C -2.542 172.052 174.600 -0.010 0.000 1.180 203 S CA -1.225 56.970 58.200 -0.008 0.000 1.075 203 S CB 1.491 64.687 63.200 -0.007 0.000 0.996 203 S HN 0.420 nan 8.310 nan 0.000 0.487 204 P HA 0.160 nan 4.420 nan 0.000 0.267 204 P C -0.752 176.528 177.300 -0.033 0.000 1.200 204 P CA -0.136 62.946 63.100 -0.031 0.000 0.772 204 P CB 0.339 32.013 31.700 -0.044 0.000 0.855 205 I N 1.868 122.414 120.570 -0.040 0.000 2.325 205 I HA 0.148 4.318 4.170 0.000 0.000 0.291 205 I C 0.142 176.219 176.117 -0.067 0.000 1.019 205 I CA -0.574 60.701 61.300 -0.042 0.000 1.302 205 I CB 1.076 39.054 38.000 -0.037 0.000 1.401 205 I HN -0.013 nan 8.210 nan 0.000 0.485 206 V N 7.429 127.307 119.914 -0.062 0.000 2.357 206 V HA 0.394 4.514 4.120 0.000 0.000 0.284 206 V C -0.059 175.993 176.094 -0.071 0.000 1.018 206 V CA -0.757 61.497 62.300 -0.078 0.000 0.841 206 V CB 1.337 33.124 31.823 -0.061 0.000 0.991 206 V HN 0.527 nan 8.190 nan 0.000 0.437 207 K N 3.456 123.798 120.400 -0.097 0.000 2.292 207 K HA 0.741 5.061 4.320 0.000 0.000 0.257 207 K C -0.443 176.124 176.600 -0.056 0.000 0.940 207 K CA -0.268 55.978 56.287 -0.069 0.000 0.811 207 K CB 2.237 34.691 32.500 -0.077 0.000 1.120 207 K HN 0.806 nan 8.250 nan 0.000 0.428 208 S N 1.481 117.179 115.700 -0.004 0.000 2.627 208 S HA 0.821 5.291 4.470 0.000 0.000 0.283 208 S C -0.649 174.033 174.600 0.138 0.000 1.127 208 S CA -0.965 57.241 58.200 0.010 0.000 0.863 208 S CB 1.211 64.379 63.200 -0.054 0.000 1.121 208 S HN 0.489 nan 8.310 nan 0.000 0.479 209 F N -1.121 118.891 119.950 0.104 0.000 2.629 209 F HA 0.759 5.286 4.527 0.000 0.000 0.316 209 F C -1.158 174.735 175.800 0.155 0.000 1.081 209 F CA -1.104 56.959 58.000 0.104 0.000 0.954 209 F CB 0.996 40.054 39.000 0.096 0.000 1.337 209 F HN 0.429 nan 8.300 nan 0.000 0.474 210 N N 1.391 120.274 118.700 0.305 0.000 2.399 210 N HA 0.305 5.045 4.740 0.000 0.000 0.295 210 N C 0.616 176.371 175.510 0.407 0.000 1.048 210 N CA -0.694 52.488 53.050 0.220 0.000 0.886 210 N CB 2.295 40.856 38.487 0.124 0.000 1.185 210 N HN 0.869 nan 8.380 nan 0.000 0.487 211 R N 1.639 122.339 120.500 0.332 0.000 2.103 211 R HA -0.038 4.303 4.340 0.000 0.000 0.242 211 R C 0.185 176.618 176.300 0.221 0.000 1.142 211 R CA 1.467 57.768 56.100 0.334 0.000 0.960 211 R CB 0.133 30.482 30.300 0.083 0.000 0.858 211 R HN 0.452 nan 8.270 nan 0.000 0.439 212 N N 0.749 119.536 118.700 0.145 0.000 2.276 212 N HA 0.036 4.776 4.740 0.000 0.000 0.212 212 N C -0.763 174.802 175.510 0.091 0.000 1.127 212 N CA 0.304 53.413 53.050 0.099 0.000 0.834 212 N CB 0.638 39.162 38.487 0.062 0.000 1.014 212 N HN 0.373 nan 8.380 nan 0.000 0.491 213 E N 0.068 120.339 120.200 0.119 0.000 2.227 213 E HA 0.481 4.831 4.350 0.000 0.000 0.268 213 E C -0.222 176.422 176.600 0.073 0.000 0.990 213 E CA -0.728 55.729 56.400 0.094 0.000 0.856 213 E CB 1.936 31.702 29.700 0.110 0.000 1.159 213 E HN 0.217 nan 8.360 nan 0.000 0.401 214 C N 0.000 119.331 119.300 0.051 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.038 59.018 0.033 0.000 1.963 214 C CB 0.000 27.755 27.740 0.025 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568