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 3o4l_1_E DATA FIRST_RESID 2 DATA SEQUENCE GAVVSQHPSW VICKSGTSVK IEcRSLDFQA TTMFWYRQFP KQSLMLMATS DATA SEQUENCE NEGSKATYEQ GVEKDKFLIN HASLTLSTLT VTSAHPEDSS FYIcSARDGT DATA SEQUENCE GNGYTFGSGT RLTVVEDLNK VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQDPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.932 174.900 0.053 0.000 0.946 2 G CA 0.000 45.118 45.100 0.029 0.000 0.502 3 A N -0.879 121.962 122.820 0.035 0.000 2.566 3 A HA 0.511 4.831 4.320 -0.000 0.000 0.245 3 A C -0.005 177.597 177.584 0.030 0.000 1.056 3 A CA 0.587 52.657 52.037 0.055 0.000 0.757 3 A CB -0.120 18.696 19.000 -0.308 0.000 0.979 3 A HN 1.621 nan 8.150 nan 0.000 0.508 4 V N 3.442 123.480 119.914 0.207 0.000 2.932 4 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 4 V C -0.470 175.772 176.094 0.247 0.000 1.147 4 V CA -0.641 61.749 62.300 0.149 0.000 0.951 4 V CB 2.186 34.069 31.823 0.100 0.000 1.031 4 V HN 0.664 nan 8.190 nan 0.000 0.426 5 V N 2.929 122.935 119.914 0.154 0.000 2.350 5 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 5 V C 0.346 176.472 176.094 0.054 0.000 1.028 5 V CA -0.069 62.303 62.300 0.121 0.000 0.860 5 V CB 1.617 33.479 31.823 0.066 0.000 0.990 5 V HN 0.878 nan 8.190 nan 0.000 0.453 6 S N 4.973 120.697 115.700 0.040 0.000 2.462 6 S HA 0.531 5.001 4.470 -0.000 0.000 0.294 6 S C -0.524 174.094 174.600 0.030 0.000 1.144 6 S CA -0.621 57.599 58.200 0.033 0.000 1.088 6 S CB 0.898 64.118 63.200 0.034 0.000 1.009 6 S HN 0.779 nan 8.310 nan 0.000 0.484 7 Q N 2.629 122.449 119.800 0.034 0.000 2.337 7 Q HA 0.380 4.720 4.340 -0.000 0.000 0.266 7 Q C -1.351 174.707 176.000 0.096 0.000 1.023 7 Q CA -0.699 55.137 55.803 0.055 0.000 0.829 7 Q CB 1.974 30.713 28.738 0.002 0.000 1.306 7 Q HN 0.801 nan 8.270 nan 0.000 0.449 8 H N 2.743 121.820 119.070 0.012 0.000 2.782 8 H HA 0.441 4.996 4.556 -0.000 0.000 0.347 8 H C -2.751 172.576 175.328 -0.002 0.000 1.038 8 H CA -1.739 54.309 56.048 -0.000 0.000 1.255 8 H CB 1.789 31.556 29.762 0.009 0.000 1.623 8 H HN 0.346 nan 8.280 nan 0.000 0.525 9 P HA 0.203 nan 4.420 nan 0.000 0.281 9 P C -0.141 177.015 177.300 -0.239 0.000 1.281 9 P CA -0.595 62.197 63.100 -0.513 0.000 0.811 9 P CB 1.769 33.169 31.700 -0.501 0.000 1.154 10 S N -1.501 114.069 115.700 -0.216 0.000 2.478 10 S HA 0.084 4.554 4.470 -0.000 0.000 0.222 10 S C -0.214 173.944 174.600 -0.736 0.000 1.008 10 S CA 0.652 58.590 58.200 -0.437 0.000 0.928 10 S CB -0.353 62.591 63.200 -0.427 0.000 0.781 10 S HN 0.489 nan 8.310 nan 0.000 0.518 11 W N -0.158 120.963 121.300 -0.298 0.000 2.998 11 W HA 0.716 5.376 4.660 0.000 0.000 0.335 11 W C -0.976 175.488 176.519 -0.092 0.000 1.110 11 W CA -0.659 56.530 57.345 -0.260 0.000 1.230 11 W CB 1.362 30.581 29.460 -0.402 0.000 1.405 11 W HN -0.243 nan 8.180 nan 0.000 0.493 12 V N 4.697 124.772 119.914 0.267 0.000 2.969 12 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 12 V C -1.496 174.750 176.094 0.253 0.000 1.192 12 V CA -1.015 61.400 62.300 0.190 0.000 0.962 12 V CB 1.863 33.718 31.823 0.053 0.000 1.045 12 V HN 0.515 nan 8.190 nan 0.000 0.428 13 I N 6.409 127.063 120.570 0.140 0.000 2.466 13 I HA 0.706 4.876 4.170 -0.000 0.000 0.289 13 I C -0.502 175.660 176.117 0.075 0.000 1.026 13 I CA -0.516 60.837 61.300 0.088 0.000 1.078 13 I CB 1.739 39.756 38.000 0.028 0.000 1.249 13 I HN 0.897 nan 8.210 nan 0.000 0.429 14 C N 2.942 122.287 119.300 0.076 0.000 2.888 14 C HA 0.654 5.114 4.460 -0.000 0.000 0.308 14 C C -0.400 174.626 174.990 0.060 0.000 1.213 14 C CA -1.283 57.768 59.018 0.056 0.000 1.461 14 C CB 1.477 29.232 27.740 0.025 0.000 1.934 14 C HN 0.825 nan 8.230 nan 0.000 0.474 15 K N 2.629 123.059 120.400 0.050 0.000 2.416 15 K HA 0.405 4.725 4.320 -0.000 0.000 0.283 15 K C 0.742 177.353 176.600 0.019 0.000 1.037 15 K CA 0.518 56.834 56.287 0.048 0.000 0.995 15 K CB 0.538 33.062 32.500 0.040 0.000 0.938 15 K HN 1.122 nan 8.250 nan 0.000 0.475 16 S N 3.141 118.863 115.700 0.036 0.000 2.558 16 S HA 0.303 4.773 4.470 -0.000 0.000 0.291 16 S C 1.192 175.759 174.600 -0.055 0.000 1.306 16 S CA 0.137 58.337 58.200 0.001 0.000 1.056 16 S CB 0.610 63.879 63.200 0.114 0.000 0.836 16 S HN 1.151 nan 8.310 nan 0.000 0.504 17 G N 1.587 110.259 108.800 -0.214 0.000 2.254 17 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.225 17 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.225 17 G C 0.361 175.179 174.900 -0.138 0.000 1.003 17 G CA 0.415 45.412 45.100 -0.172 0.000 0.622 17 G HN 1.690 nan 8.290 nan 0.000 0.507 18 T N -0.700 113.790 114.554 -0.107 0.000 2.788 18 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 18 T C 0.261 174.899 174.700 -0.104 0.000 0.984 18 T CA 0.563 62.615 62.100 -0.080 0.000 0.972 18 T CB 1.801 70.644 68.868 -0.043 0.000 1.039 18 T HN 0.593 nan 8.240 nan 0.000 0.530 19 S N 0.419 116.068 115.700 -0.085 0.000 2.437 19 S HA 0.551 5.021 4.470 -0.000 0.000 0.305 19 S C -0.573 173.975 174.600 -0.086 0.000 1.109 19 S CA -0.807 57.334 58.200 -0.098 0.000 1.099 19 S CB 1.307 64.454 63.200 -0.088 0.000 1.004 19 S HN 0.787 nan 8.310 nan 0.000 0.475 20 V N 3.741 123.591 119.914 -0.107 0.000 2.483 20 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 20 V C -0.707 175.307 176.094 -0.134 0.000 1.035 20 V CA -0.613 61.623 62.300 -0.106 0.000 0.896 20 V CB 1.612 33.372 31.823 -0.106 0.000 0.986 20 V HN 0.739 nan 8.190 nan 0.000 0.447 21 K N 6.062 126.395 120.400 -0.112 0.000 2.235 21 K HA 0.663 4.983 4.320 -0.000 0.000 0.266 21 K C -1.023 175.500 176.600 -0.128 0.000 0.980 21 K CA -0.242 55.978 56.287 -0.112 0.000 0.849 21 K CB 1.160 33.626 32.500 -0.057 0.000 1.098 21 K HN 0.701 nan 8.250 nan 0.000 0.445 22 I N 3.306 123.776 120.570 -0.167 0.000 2.436 22 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 22 I C -0.288 175.828 176.117 -0.002 0.000 1.010 22 I CA -0.787 60.441 61.300 -0.120 0.000 1.098 22 I CB 2.049 39.926 38.000 -0.204 0.000 1.266 22 I HN 0.508 nan 8.210 nan 0.000 0.434 23 E N 4.290 124.565 120.200 0.126 0.000 2.202 23 E HA 0.494 4.844 4.350 -0.000 0.000 0.272 23 E C -1.441 175.319 176.600 0.267 0.000 0.951 23 E CA -0.696 55.819 56.400 0.192 0.000 0.813 23 E CB 2.868 32.653 29.700 0.141 0.000 1.151 23 E HN 0.483 nan 8.360 nan 0.000 0.398 24 c N 2.994 121.738 118.600 0.239 0.000 2.381 24 c HA 0.585 5.155 4.570 -0.000 0.000 0.328 24 c C -0.813 173.264 174.090 -0.022 0.000 1.190 24 c CA -0.444 55.923 56.329 0.063 0.000 1.369 24 c CB 0.029 42.451 42.510 -0.146 0.000 2.029 24 c HN 0.850 nan 8.230 nan 0.000 0.448 25 R N 3.698 124.178 120.500 -0.033 0.000 2.673 25 R HA 0.674 5.014 4.340 -0.000 0.000 0.281 25 R C -0.358 175.898 176.300 -0.072 0.000 0.991 25 R CA -0.078 55.982 56.100 -0.067 0.000 0.896 25 R CB 1.833 32.105 30.300 -0.048 0.000 1.201 25 R HN 0.835 nan 8.270 nan 0.000 0.457 26 S N 4.066 119.669 115.700 -0.162 0.000 2.584 26 S HA 0.513 4.983 4.470 -0.000 0.000 0.273 26 S C -0.240 174.230 174.600 -0.217 0.000 1.311 26 S CA -0.659 57.370 58.200 -0.284 0.000 1.034 26 S CB 0.885 63.621 63.200 -0.773 0.000 0.939 26 S HN 0.479 nan 8.310 nan 0.000 0.513 27 L N 1.789 122.966 121.223 -0.076 0.000 2.439 27 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 27 L C -0.913 176.029 176.870 0.119 0.000 0.972 27 L CA -0.656 54.186 54.840 0.003 0.000 0.836 27 L CB 1.637 43.725 42.059 0.049 0.000 1.255 27 L HN 0.724 nan 8.230 nan 0.000 0.404 28 D N 3.032 123.462 120.400 0.050 0.000 2.746 28 D HA -0.233 4.407 4.640 -0.000 0.000 0.236 28 D C -0.729 175.718 176.300 0.244 0.000 1.129 28 D CA 1.559 55.623 54.000 0.108 0.000 0.691 28 D CB -1.062 39.802 40.800 0.107 0.000 1.077 28 D HN 0.463 nan 8.370 nan 0.000 0.432 29 F N -2.903 117.039 119.950 -0.014 0.000 2.793 29 F HA 0.443 4.970 4.527 -0.000 0.000 0.316 29 F C -1.394 174.395 175.800 -0.019 0.000 1.147 29 F CA -1.257 56.733 58.000 -0.017 0.000 0.930 29 F CB 0.752 39.741 39.000 -0.020 0.000 1.277 29 F HN -0.286 nan 8.300 nan 0.000 0.443 30 Q N 2.427 122.187 119.800 -0.066 0.000 2.274 30 Q HA 0.768 5.108 4.340 -0.000 0.000 0.256 30 Q C -0.249 175.667 176.000 -0.140 0.000 0.927 30 Q CA -0.322 55.376 55.803 -0.175 0.000 0.939 30 Q CB 1.859 30.576 28.738 -0.035 0.000 1.201 30 Q HN 0.896 nan 8.270 nan 0.000 0.426 31 A N 1.527 124.181 122.820 -0.276 0.000 2.256 31 A HA 0.761 5.081 4.320 -0.000 0.000 0.318 31 A C 0.368 177.947 177.584 -0.009 0.000 1.103 31 A CA 0.059 52.052 52.037 -0.074 0.000 0.860 31 A CB 0.807 19.717 19.000 -0.150 0.000 1.182 31 A HN 0.868 nan 8.150 nan 0.000 0.501 32 T N -2.834 111.730 114.554 0.016 0.000 3.422 32 T HA 0.265 4.615 4.350 -0.000 0.000 0.179 32 T C 0.420 175.060 174.700 -0.100 0.000 0.946 32 T CA 0.668 62.744 62.100 -0.039 0.000 1.025 32 T CB -0.388 68.458 68.868 -0.036 0.000 1.298 32 T HN 0.569 nan 8.240 nan 0.000 0.312 33 T N 2.415 116.895 114.554 -0.123 0.000 2.867 33 T HA 0.766 5.116 4.350 -0.000 0.000 0.282 33 T C -0.632 173.864 174.700 -0.339 0.000 1.000 33 T CA -0.393 61.533 62.100 -0.291 0.000 1.042 33 T CB 1.212 69.864 68.868 -0.359 0.000 0.973 33 T HN 0.272 nan 8.240 nan 0.000 0.465 34 M N 2.263 121.585 119.600 -0.463 0.000 2.662 34 M HA 0.643 5.123 4.480 -0.000 0.000 0.310 34 M C -1.492 174.345 176.300 -0.773 0.000 1.204 34 M CA -0.695 54.342 55.300 -0.438 0.000 0.891 34 M CB 1.959 34.435 32.600 -0.208 0.000 1.732 34 M HN 0.514 nan 8.290 nan 0.000 0.467 35 F N -0.330 119.464 119.950 -0.261 0.000 2.576 35 F HA 0.546 5.073 4.527 -0.000 0.000 0.313 35 F C -1.388 174.167 175.800 -0.408 0.000 1.078 35 F CA -0.532 57.316 58.000 -0.254 0.000 0.921 35 F CB 1.453 40.353 39.000 -0.166 0.000 1.232 35 F HN 0.489 nan 8.300 nan 0.000 0.459 36 W N 2.064 123.346 121.300 -0.031 0.000 2.600 36 W HA 0.639 5.299 4.660 -0.000 0.000 0.325 36 W C -1.402 175.035 176.519 -0.137 0.000 1.034 36 W CA -0.670 56.670 57.345 -0.008 0.000 1.226 36 W CB 1.360 30.807 29.460 -0.021 0.000 1.379 36 W HN 0.337 nan 8.180 nan 0.000 0.466 37 Y N 1.509 121.996 120.300 0.311 0.000 2.524 37 Y HA 0.646 5.196 4.550 -0.000 0.000 0.344 37 Y C 0.369 176.348 175.900 0.132 0.000 1.012 37 Y CA -1.455 56.756 58.100 0.185 0.000 1.068 37 Y CB 1.906 40.447 38.460 0.136 0.000 1.249 37 Y HN 0.123 nan 8.280 nan 0.000 0.468 38 R N 1.417 122.054 120.500 0.228 0.000 2.637 38 R HA 0.399 4.739 4.340 -0.000 0.000 0.291 38 R C -1.297 175.083 176.300 0.133 0.000 0.963 38 R CA -0.995 55.121 56.100 0.027 0.000 0.901 38 R CB 2.111 32.461 30.300 0.084 0.000 1.160 38 R HN 0.700 nan 8.270 nan 0.000 0.457 39 Q N 3.705 123.521 119.800 0.026 0.000 2.414 39 Q HA 0.275 4.615 4.340 -0.000 0.000 0.256 39 Q C -1.513 174.508 176.000 0.035 0.000 0.974 39 Q CA -0.390 55.492 55.803 0.132 0.000 0.723 39 Q CB 0.839 29.682 28.738 0.175 0.000 1.281 39 Q HN 0.444 nan 8.270 nan 0.000 0.470 40 F N 4.008 123.964 119.950 0.010 0.000 2.389 40 F HA 0.297 4.824 4.527 -0.000 0.000 0.337 40 F C -0.990 174.818 175.800 0.013 0.000 1.112 40 F CA -1.542 56.468 58.000 0.017 0.000 1.192 40 F CB 0.622 39.635 39.000 0.022 0.000 1.185 40 F HN 0.606 nan 8.300 nan 0.000 0.552 41 P HA -0.308 nan 4.420 nan 0.000 0.232 41 P C 0.538 177.865 177.300 0.046 0.000 1.135 41 P CA 2.398 65.537 63.100 0.065 0.000 0.969 41 P CB 0.160 31.917 31.700 0.095 0.000 0.777 42 K N -2.279 118.164 120.400 0.072 0.000 4.259 42 K HA 0.127 4.447 4.320 -0.000 0.000 0.182 42 K C 1.723 178.341 176.600 0.029 0.000 1.151 42 K CA -0.142 56.166 56.287 0.036 0.000 1.809 42 K CB -0.699 31.819 32.500 0.030 0.000 2.506 42 K HN -0.297 nan 8.250 nan 0.000 0.516 43 Q N 0.933 120.750 119.800 0.028 0.000 2.561 43 Q HA 0.061 4.401 4.340 -0.000 0.000 0.217 43 Q C -0.402 175.608 176.000 0.017 0.000 0.980 43 Q CA 0.511 56.323 55.803 0.014 0.000 0.927 43 Q CB -0.006 28.736 28.738 0.007 0.000 0.980 43 Q HN 0.270 nan 8.270 nan 0.000 0.525 44 S N -2.151 113.575 115.700 0.044 0.000 2.686 44 S HA 0.342 4.812 4.470 -0.000 0.000 0.273 44 S C -1.941 172.711 174.600 0.087 0.000 1.060 44 S CA -0.904 57.322 58.200 0.042 0.000 0.845 44 S CB -0.107 63.107 63.200 0.024 0.000 1.086 44 S HN 0.079 nan 8.310 nan 0.000 0.461 45 L N 3.374 124.636 121.223 0.065 0.000 2.265 45 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 45 L C -0.162 176.825 176.870 0.195 0.000 1.058 45 L CA -0.091 54.820 54.840 0.118 0.000 0.809 45 L CB 1.058 43.114 42.059 -0.006 0.000 1.179 45 L HN 0.559 nan 8.230 nan 0.000 0.429 46 M N 4.802 124.548 119.600 0.244 0.000 2.243 46 M HA 0.332 4.812 4.480 -0.000 0.000 0.324 46 M C -0.577 175.851 176.300 0.213 0.000 1.031 46 M CA -0.964 54.456 55.300 0.200 0.000 0.949 46 M CB 1.880 34.553 32.600 0.121 0.000 1.615 46 M HN 0.294 nan 8.290 nan 0.000 0.430 47 L N 3.753 125.046 121.223 0.116 0.000 2.456 47 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 47 L C 0.562 177.384 176.870 -0.079 0.000 1.189 47 L CA 0.991 55.726 54.840 -0.175 0.000 0.846 47 L CB 0.557 42.499 42.059 -0.196 0.000 1.111 47 L HN 0.853 nan 8.230 nan 0.000 0.475 48 M N 3.534 123.074 119.600 -0.100 0.000 2.740 48 M HA 0.473 4.953 4.480 -0.000 0.000 0.253 48 M C 0.154 176.461 176.300 0.012 0.000 1.341 48 M CA 0.451 55.737 55.300 -0.024 0.000 1.176 48 M CB 0.500 33.063 32.600 -0.062 0.000 1.310 48 M HN 0.689 nan 8.290 nan 0.000 0.531 49 A N -0.175 122.623 122.820 -0.037 0.000 2.597 49 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 49 A C -1.038 176.520 177.584 -0.042 0.000 1.057 49 A CA -0.598 51.372 52.037 -0.112 0.000 0.674 49 A CB 1.052 19.822 19.000 -0.382 0.000 1.278 49 A HN 0.036 nan 8.150 nan 0.000 0.416 50 T N 1.278 115.777 114.554 -0.091 0.000 2.823 50 T HA 0.693 5.043 4.350 -0.000 0.000 0.279 50 T C -0.387 174.189 174.700 -0.206 0.000 0.998 50 T CA -0.264 61.758 62.100 -0.131 0.000 0.994 50 T CB 1.391 70.246 68.868 -0.022 0.000 0.960 50 T HN 1.022 nan 8.240 nan 0.000 0.448 51 S N 2.949 118.485 115.700 -0.274 0.000 2.733 51 S HA 0.464 4.934 4.470 -0.000 0.000 0.294 51 S C -0.831 173.578 174.600 -0.319 0.000 1.149 51 S CA -0.820 57.281 58.200 -0.166 0.000 1.034 51 S CB 0.182 63.434 63.200 0.086 0.000 1.015 51 S HN 0.706 nan 8.310 nan 0.000 0.486 52 N N 2.522 121.007 118.700 -0.358 0.000 2.466 52 N HA 0.257 4.997 4.740 -0.000 0.000 0.294 52 N C -0.796 174.312 175.510 -0.671 0.000 1.129 52 N CA -0.854 51.910 53.050 -0.477 0.000 0.931 52 N CB 0.784 39.113 38.487 -0.264 0.000 1.193 52 N HN 0.590 nan 8.380 nan 0.000 0.500 53 E N 1.078 120.811 120.200 -0.780 0.000 2.376 53 E HA 0.056 4.406 4.350 -0.000 0.000 0.266 53 E C 0.508 177.000 176.600 -0.180 0.000 1.009 53 E CA 0.376 56.490 56.400 -0.477 0.000 0.902 53 E CB 0.434 30.021 29.700 -0.189 0.000 0.972 53 E HN 0.847 nan 8.360 nan 0.000 0.439 54 G N 3.328 112.088 108.800 -0.067 0.000 2.176 54 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 54 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 54 G C -0.067 174.808 174.900 -0.042 0.000 1.024 54 G CA 0.508 45.588 45.100 -0.034 0.000 0.755 54 G HN 0.555 nan 8.290 nan 0.000 0.507 55 S N -1.250 114.417 115.700 -0.054 0.000 2.685 55 S HA 0.728 5.198 4.470 -0.000 0.000 0.282 55 S C -0.485 174.104 174.600 -0.019 0.000 1.159 55 S CA -1.020 57.154 58.200 -0.043 0.000 0.833 55 S CB 1.551 64.706 63.200 -0.074 0.000 1.151 55 S HN 0.389 nan 8.310 nan 0.000 0.485 56 K N 1.417 121.815 120.400 -0.004 0.000 2.174 56 K HA 0.709 5.029 4.320 -0.000 0.000 0.275 56 K C -0.082 176.512 176.600 -0.010 0.000 1.015 56 K CA -0.381 55.921 56.287 0.025 0.000 0.933 56 K CB 0.461 32.994 32.500 0.056 0.000 1.025 56 K HN 0.675 nan 8.250 nan 0.000 0.463 57 A N 1.844 124.642 122.820 -0.036 0.000 2.498 57 A HA 0.184 4.504 4.320 -0.000 0.000 0.239 57 A C -0.264 177.201 177.584 -0.199 0.000 1.068 57 A CA -0.041 51.870 52.037 -0.209 0.000 0.766 57 A CB -0.163 18.550 19.000 -0.479 0.000 1.003 57 A HN 0.619 nan 8.150 nan 0.000 0.497 58 T N 3.734 118.179 114.554 -0.183 0.000 2.891 58 T HA 0.397 4.747 4.350 -0.000 0.000 0.315 58 T C -0.535 174.118 174.700 -0.077 0.000 1.054 58 T CA 0.348 62.416 62.100 -0.053 0.000 0.958 58 T CB -0.657 68.202 68.868 -0.015 0.000 1.008 58 T HN 0.413 nan 8.240 nan 0.000 0.521 59 Y N 1.697 122.021 120.300 0.040 0.000 2.314 59 Y HA 0.249 4.799 4.550 -0.000 0.000 0.334 59 Y C 1.301 177.221 175.900 0.033 0.000 1.266 59 Y CA -0.648 57.475 58.100 0.040 0.000 1.391 59 Y CB 0.577 39.068 38.460 0.051 0.000 1.306 59 Y HN 0.382 nan 8.280 nan 0.000 0.558 60 E N 0.932 121.244 120.200 0.187 0.000 2.349 60 E HA 0.031 4.381 4.350 -0.000 0.000 0.265 60 E C -0.460 176.207 176.600 0.112 0.000 1.064 60 E CA -0.643 55.823 56.400 0.110 0.000 0.886 60 E CB 0.754 30.494 29.700 0.066 0.000 1.036 60 E HN 0.431 nan 8.360 nan 0.000 0.413 61 Q N 0.500 120.347 119.800 0.078 0.000 2.289 61 Q HA 0.175 4.515 4.340 -0.000 0.000 0.273 61 Q C 0.642 176.677 176.000 0.057 0.000 1.029 61 Q CA 1.044 56.885 55.803 0.063 0.000 0.896 61 Q CB 0.576 29.342 28.738 0.047 0.000 1.182 61 Q HN 0.805 nan 8.270 nan 0.000 0.385 62 G N 2.494 111.329 108.800 0.057 0.000 2.307 62 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.210 62 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.210 62 G C -0.095 174.853 174.900 0.081 0.000 1.005 62 G CA -0.047 45.086 45.100 0.055 0.000 0.634 62 G HN 0.951 nan 8.290 nan 0.000 0.496 63 V N -0.461 119.513 119.914 0.100 0.000 2.406 63 V HA 0.729 4.849 4.120 -0.000 0.000 0.272 63 V C 0.325 176.500 176.094 0.135 0.000 1.043 63 V CA -1.342 61.048 62.300 0.151 0.000 0.915 63 V CB 1.587 33.484 31.823 0.123 0.000 0.988 63 V HN 0.213 nan 8.190 nan 0.000 0.466 64 E N 3.754 124.069 120.200 0.191 0.000 2.465 64 E HA 0.030 4.380 4.350 -0.000 0.000 0.260 64 E C 0.722 177.263 176.600 -0.098 0.000 0.980 64 E CA -0.008 56.419 56.400 0.046 0.000 0.927 64 E CB 1.136 30.854 29.700 0.029 0.000 0.934 64 E HN 0.731 nan 8.360 nan 0.000 0.459 65 K N 3.259 123.473 120.400 -0.310 0.000 2.155 65 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 65 K C 0.564 176.983 176.600 -0.301 0.000 1.052 65 K CA 1.118 57.035 56.287 -0.616 0.000 0.948 65 K CB 0.259 32.488 32.500 -0.452 0.000 0.728 65 K HN 0.346 nan 8.250 nan 0.000 0.448 66 D N 0.591 120.885 120.400 -0.177 0.000 2.137 66 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 66 D C 1.840 178.037 176.300 -0.172 0.000 0.970 66 D CA 0.643 54.564 54.000 -0.132 0.000 0.837 66 D CB 0.054 40.794 40.800 -0.099 0.000 0.981 66 D HN 0.022 nan 8.370 nan 0.000 0.475 67 K N 0.036 120.291 120.400 -0.243 0.000 2.032 67 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 67 K C 0.211 176.406 176.600 -0.677 0.000 1.048 67 K CA 0.700 56.669 56.287 -0.531 0.000 0.927 67 K CB -0.285 31.735 32.500 -0.800 0.000 0.712 67 K HN 0.196 nan 8.250 nan 0.000 0.441 68 F N 1.183 121.103 119.950 -0.050 0.000 2.366 68 F HA 0.264 4.791 4.527 -0.000 0.000 0.366 68 F C -0.313 175.509 175.800 0.038 0.000 1.096 68 F CA -1.069 56.920 58.000 -0.018 0.000 1.060 68 F CB 0.676 39.718 39.000 0.070 0.000 1.282 68 F HN -0.292 nan 8.300 nan 0.000 0.450 69 L N 4.677 125.961 121.223 0.102 0.000 2.292 69 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 69 L C -0.144 176.768 176.870 0.071 0.000 1.065 69 L CA -0.282 54.623 54.840 0.108 0.000 0.806 69 L CB 0.884 42.955 42.059 0.019 0.000 1.175 69 L HN 0.453 nan 8.230 nan 0.000 0.431 70 I N 4.168 124.812 120.570 0.123 0.000 2.447 70 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 70 I C -0.805 175.341 176.117 0.049 0.000 1.023 70 I CA -0.765 60.541 61.300 0.010 0.000 1.083 70 I CB 1.770 39.736 38.000 -0.056 0.000 1.245 70 I HN 0.651 nan 8.210 nan 0.000 0.434 71 N N 4.496 123.219 118.700 0.038 0.000 2.269 71 N HA 0.345 5.085 4.740 -0.000 0.000 0.304 71 N C -1.080 174.486 175.510 0.093 0.000 1.072 71 N CA -0.745 52.342 53.050 0.062 0.000 0.802 71 N CB 1.520 40.027 38.487 0.033 0.000 1.348 71 N HN 0.631 nan 8.380 nan 0.000 0.484 72 H N 0.269 119.346 119.070 0.012 0.000 2.538 72 H HA 0.556 5.112 4.556 0.000 0.000 0.239 72 H C -0.119 175.203 175.328 -0.009 0.000 1.401 72 H CA -0.406 55.646 56.048 0.005 0.000 1.499 72 H CB 0.416 30.171 29.762 -0.011 0.000 1.624 72 H HN 0.753 nan 8.280 nan 0.000 0.524 73 A N 2.133 125.018 122.820 0.109 0.000 1.935 73 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 73 A C 1.108 178.739 177.584 0.079 0.000 1.178 73 A CA 0.877 52.961 52.037 0.078 0.000 0.640 73 A CB 0.026 19.045 19.000 0.031 0.000 0.825 73 A HN 0.547 nan 8.150 nan 0.000 0.447 74 S N -1.506 114.225 115.700 0.052 0.000 2.718 74 S HA 0.550 5.020 4.470 -0.000 0.000 0.300 74 S C 0.190 174.831 174.600 0.068 0.000 1.117 74 S CA -0.614 57.604 58.200 0.029 0.000 1.002 74 S CB 0.898 64.083 63.200 -0.024 0.000 1.092 74 S HN 0.016 nan 8.310 nan 0.000 0.542 75 L N 0.717 121.957 121.223 0.028 0.000 2.599 75 L HA 0.232 4.572 4.340 -0.000 0.000 0.230 75 L C 1.722 178.569 176.870 -0.039 0.000 1.141 75 L CA 0.969 55.826 54.840 0.030 0.000 0.877 75 L CB -1.240 40.809 42.059 -0.017 0.000 1.009 75 L HN 0.866 nan 8.230 nan 0.000 0.447 76 T N -1.718 112.785 114.554 -0.085 0.000 2.958 76 T HA 0.345 4.695 4.350 -0.000 0.000 0.256 76 T C -0.038 174.559 174.700 -0.171 0.000 0.983 76 T CA -0.020 61.992 62.100 -0.147 0.000 0.924 76 T CB 0.640 69.433 68.868 -0.126 0.000 1.136 76 T HN -0.069 nan 8.240 nan 0.000 0.506 77 L N 1.295 122.393 121.223 -0.207 0.000 2.408 77 L HA 0.781 5.121 4.340 -0.000 0.000 0.268 77 L C -1.004 175.633 176.870 -0.388 0.000 0.986 77 L CA -0.487 54.222 54.840 -0.218 0.000 0.820 77 L CB 2.298 44.287 42.059 -0.116 0.000 1.303 77 L HN -0.076 nan 8.230 nan 0.000 0.411 78 S N 2.429 117.979 115.700 -0.250 0.000 2.521 78 S HA 0.869 5.339 4.470 -0.000 0.000 0.295 78 S C -0.841 173.857 174.600 0.163 0.000 1.098 78 S CA -0.276 57.849 58.200 -0.125 0.000 0.999 78 S CB 1.314 64.520 63.200 0.010 0.000 1.034 78 S HN 0.750 nan 8.310 nan 0.000 0.483 79 T N 4.462 119.076 114.554 0.099 0.000 2.863 79 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 79 T C -1.166 173.418 174.700 -0.194 0.000 1.009 79 T CA -0.533 61.572 62.100 0.009 0.000 0.989 79 T CB 1.228 70.081 68.868 -0.025 0.000 1.004 79 T HN 0.633 nan 8.240 nan 0.000 0.455 80 L N 2.591 123.551 121.223 -0.439 0.000 2.356 80 L HA 0.604 4.944 4.340 -0.000 0.000 0.277 80 L C -0.848 175.808 176.870 -0.356 0.000 0.996 80 L CA -0.443 54.022 54.840 -0.626 0.000 0.822 80 L CB 1.552 42.818 42.059 -1.322 0.000 1.256 80 L HN 0.625 nan 8.230 nan 0.000 0.413 81 T N 4.065 118.491 114.554 -0.213 0.000 2.772 81 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 81 T C -0.232 174.378 174.700 -0.151 0.000 0.994 81 T CA -0.311 61.692 62.100 -0.160 0.000 0.951 81 T CB 1.434 70.237 68.868 -0.107 0.000 0.933 81 T HN 0.287 nan 8.240 nan 0.000 0.447 82 V N 5.048 124.849 119.914 -0.189 0.000 2.356 82 V HA 0.213 4.333 4.120 -0.000 0.000 0.258 82 V C 0.880 176.836 176.094 -0.229 0.000 1.065 82 V CA -0.434 61.730 62.300 -0.228 0.000 0.935 82 V CB 0.077 31.779 31.823 -0.202 0.000 1.061 82 V HN 0.903 nan 8.190 nan 0.000 0.484 83 T N 3.123 117.517 114.554 -0.267 0.000 2.904 83 T HA 0.221 4.571 4.350 -0.000 0.000 0.290 83 T C 0.900 175.462 174.700 -0.229 0.000 1.018 83 T CA -0.154 61.820 62.100 -0.209 0.000 1.075 83 T CB 0.973 69.734 68.868 -0.178 0.000 0.986 83 T HN 0.848 nan 8.240 nan 0.000 0.523 84 S N 0.443 116.023 115.700 -0.201 0.000 3.486 84 S HA -0.177 4.292 4.470 -0.000 0.000 0.371 84 S C 0.612 174.917 174.600 -0.491 0.000 1.001 84 S CA 0.128 58.166 58.200 -0.272 0.000 1.164 84 S CB -1.722 61.396 63.200 -0.136 0.000 0.911 84 S HN 1.147 nan 8.310 nan 0.000 0.472 85 A N 1.842 124.448 122.820 -0.356 0.000 2.566 85 A HA 0.342 4.662 4.320 -0.000 0.000 0.245 85 A C 0.548 177.884 177.584 -0.412 0.000 1.056 85 A CA 0.650 52.519 52.037 -0.280 0.000 0.757 85 A CB 0.102 19.017 19.000 -0.142 0.000 0.979 85 A HN 0.589 nan 8.150 nan 0.000 0.508 86 H N 2.536 121.630 119.070 0.040 0.000 2.797 86 H HA 0.311 4.867 4.556 -0.000 0.000 0.362 86 H C -1.898 173.492 175.328 0.105 0.000 1.183 86 H CA -1.872 54.214 56.048 0.064 0.000 1.197 86 H CB 1.126 30.920 29.762 0.053 0.000 1.835 86 H HN 0.289 nan 8.280 nan 0.000 0.567 87 P HA -0.176 nan 4.420 nan 0.000 0.216 87 P C 1.188 178.623 177.300 0.225 0.000 1.150 87 P CA 1.698 64.924 63.100 0.210 0.000 0.843 87 P CB 0.164 31.974 31.700 0.184 0.000 0.787 88 E N -0.472 119.869 120.200 0.235 0.000 2.338 88 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 88 E C 0.801 177.606 176.600 0.341 0.000 1.007 88 E CA 0.895 57.452 56.400 0.262 0.000 0.849 88 E CB -0.795 29.034 29.700 0.215 0.000 0.774 88 E HN 0.218 nan 8.360 nan 0.000 0.506 89 D N 1.081 121.669 120.400 0.312 0.000 2.355 89 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 89 D C -0.070 176.419 176.300 0.315 0.000 1.004 89 D CA 0.260 54.480 54.000 0.366 0.000 0.880 89 D CB 0.226 41.201 40.800 0.291 0.000 0.911 89 D HN 0.020 nan 8.370 nan 0.000 0.528 90 S N 0.472 116.308 115.700 0.226 0.000 2.515 90 S HA 0.251 4.721 4.470 -0.000 0.000 0.285 90 S C 0.325 174.892 174.600 -0.054 0.000 1.265 90 S CA 0.029 58.323 58.200 0.157 0.000 1.079 90 S CB 0.944 64.245 63.200 0.169 0.000 0.877 90 S HN 0.100 nan 8.310 nan 0.000 0.493 91 S N 1.929 117.563 115.700 -0.111 0.000 2.655 91 S HA 0.577 5.047 4.470 -0.000 0.000 0.266 91 S C -2.051 172.392 174.600 -0.261 0.000 1.149 91 S CA -0.773 57.115 58.200 -0.519 0.000 0.818 91 S CB 0.496 62.982 63.200 -1.190 0.000 1.130 91 S HN 0.492 nan 8.310 nan 0.000 0.476 92 F N 3.214 122.868 119.950 -0.492 0.000 2.308 92 F HA 0.594 5.121 4.527 0.000 0.000 0.370 92 F C -1.390 174.241 175.800 -0.281 0.000 1.100 92 F CA -0.563 57.269 58.000 -0.279 0.000 1.108 92 F CB 0.160 39.029 39.000 -0.218 0.000 1.293 92 F HN 0.537 nan 8.300 nan 0.000 0.478 93 Y N 6.679 126.764 120.300 -0.358 0.000 2.365 93 Y HA 0.441 4.991 4.550 -0.000 0.000 0.340 93 Y C 0.208 175.942 175.900 -0.277 0.000 1.016 93 Y CA -0.333 57.660 58.100 -0.178 0.000 1.196 93 Y CB 0.551 38.988 38.460 -0.038 0.000 1.167 93 Y HN 0.333 nan 8.280 nan 0.000 0.509 94 I N 3.372 123.967 120.570 0.043 0.000 2.493 94 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 94 I C -0.567 175.637 176.117 0.145 0.000 0.998 94 I CA -0.739 60.569 61.300 0.013 0.000 1.137 94 I CB 1.567 39.592 38.000 0.042 0.000 1.310 94 I HN 0.582 nan 8.210 nan 0.000 0.445 95 c N 4.678 123.227 118.600 -0.086 0.000 2.529 95 c HA 0.876 5.446 4.570 -0.000 0.000 0.329 95 c C 0.039 173.989 174.090 -0.232 0.000 1.194 95 c CA -0.033 56.035 56.329 -0.436 0.000 1.779 95 c CB 1.076 43.066 42.510 -0.866 0.000 2.322 95 c HN 0.931 nan 8.230 nan 0.000 0.500 96 S N 2.872 118.413 115.700 -0.264 0.000 2.570 96 S HA 0.924 5.394 4.470 -0.000 0.000 0.270 96 S C -0.980 173.576 174.600 -0.073 0.000 1.149 96 S CA -0.152 57.866 58.200 -0.303 0.000 0.837 96 S CB 1.499 64.249 63.200 -0.751 0.000 1.124 96 S HN 2.022 nan 8.310 nan 0.000 0.465 97 A N 1.416 124.221 122.820 -0.025 0.000 2.572 97 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 97 A C -0.785 176.877 177.584 0.129 0.000 1.072 97 A CA -1.126 50.980 52.037 0.114 0.000 0.691 97 A CB 1.227 20.303 19.000 0.127 0.000 1.291 97 A HN 0.866 nan 8.150 nan 0.000 0.404 98 R N 1.503 122.086 120.500 0.138 0.000 2.491 98 R HA 0.267 4.607 4.340 -0.000 0.000 0.283 98 R C -0.366 175.910 176.300 -0.041 0.000 1.072 98 R CA -0.329 55.743 56.100 -0.047 0.000 1.048 98 R CB 0.298 30.568 30.300 -0.050 0.000 0.983 98 R HN 0.851 nan 8.270 nan 0.000 0.450 99 D N 2.244 122.533 120.400 -0.185 0.000 2.349 99 D HA -0.055 4.585 4.640 -0.000 0.000 0.239 99 D C 1.327 177.592 176.300 -0.059 0.000 1.315 99 D CA 0.049 53.903 54.000 -0.243 0.000 0.937 99 D CB 0.035 40.679 40.800 -0.260 0.000 1.133 99 D HN 0.481 nan 8.370 nan 0.000 0.489 100 G N -1.169 107.611 108.800 -0.033 0.000 2.529 100 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 100 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 100 G C 1.460 176.382 174.900 0.036 0.000 1.177 100 G CA 1.762 46.928 45.100 0.111 0.000 0.773 100 G HN 0.661 nan 8.290 nan 0.000 0.573 101 T N -0.617 113.927 114.554 -0.016 0.000 2.951 101 T HA 0.270 4.620 4.350 -0.000 0.000 0.268 101 T C 1.935 176.610 174.700 -0.041 0.000 1.073 101 T CA 1.955 64.039 62.100 -0.026 0.000 1.134 101 T CB -0.401 68.445 68.868 -0.035 0.000 0.884 101 T HN 1.319 nan 8.240 nan 0.000 0.479 102 G N 1.274 110.030 108.800 -0.072 0.000 2.307 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.210 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.210 102 G C 0.857 175.650 174.900 -0.178 0.000 1.005 102 G CA 0.601 45.642 45.100 -0.099 0.000 0.634 102 G HN 0.633 nan 8.290 nan 0.000 0.496 103 N N 2.121 120.725 118.700 -0.160 0.000 2.467 103 N HA 0.307 5.047 4.740 -0.000 0.000 0.184 103 N C 1.041 176.381 175.510 -0.284 0.000 1.106 103 N CA 1.262 54.203 53.050 -0.180 0.000 0.892 103 N CB -0.061 38.376 38.487 -0.084 0.000 0.969 103 N HN 0.902 nan 8.380 nan 0.000 0.454 104 G N -1.032 107.575 108.800 -0.321 0.000 2.601 104 G HA2 0.592 4.552 3.960 -0.000 0.000 0.317 104 G HA3 0.592 4.552 3.960 -0.000 0.000 0.317 104 G C -1.622 172.960 174.900 -0.530 0.000 1.246 104 G CA -0.550 44.379 45.100 -0.285 0.000 1.012 104 G HN 0.125 nan 8.290 nan 0.000 0.494 105 Y N -1.415 118.867 120.300 -0.030 0.000 2.512 105 Y HA 0.588 5.138 4.550 0.000 0.000 0.348 105 Y C 0.105 175.952 175.900 -0.089 0.000 0.990 105 Y CA -0.701 57.351 58.100 -0.079 0.000 1.033 105 Y CB 2.961 41.381 38.460 -0.067 0.000 1.259 105 Y HN 0.417 nan 8.280 nan 0.000 0.461 106 T N 3.338 117.855 114.554 -0.062 0.000 2.906 106 T HA 0.472 4.822 4.350 -0.000 0.000 0.302 106 T C -1.162 173.450 174.700 -0.146 0.000 1.002 106 T CA -0.665 61.397 62.100 -0.063 0.000 0.988 106 T CB 0.026 68.777 68.868 -0.196 0.000 0.972 106 T HN 0.210 nan 8.240 nan 0.000 0.447 107 F N 1.649 121.593 119.950 -0.011 0.000 2.399 107 F HA 0.648 5.175 4.527 0.000 0.000 0.334 107 F C 1.237 177.016 175.800 -0.034 0.000 1.097 107 F CA -0.527 57.454 58.000 -0.032 0.000 1.076 107 F CB 1.051 40.008 39.000 -0.072 0.000 1.162 107 F HN 0.635 nan 8.300 nan 0.000 0.495 108 G N 0.340 109.197 108.800 0.094 0.000 2.477 108 G HA2 0.448 4.408 3.960 -0.000 0.000 0.304 108 G HA3 0.448 4.408 3.960 -0.000 0.000 0.304 108 G C -0.821 174.106 174.900 0.044 0.000 1.175 108 G CA -0.818 44.307 45.100 0.041 0.000 0.907 108 G HN 0.702 nan 8.290 nan 0.000 0.509 109 S N 0.053 115.764 115.700 0.019 0.000 2.505 109 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 109 S C 0.984 175.534 174.600 -0.084 0.000 1.274 109 S CA -0.181 58.028 58.200 0.015 0.000 1.053 109 S CB 1.112 64.321 63.200 0.014 0.000 0.919 109 S HN 1.006 nan 8.310 nan 0.000 0.490 110 G N 1.955 110.665 108.800 -0.150 0.000 2.661 110 G HA2 0.400 4.360 3.960 -0.000 0.000 0.272 110 G HA3 0.400 4.360 3.960 -0.000 0.000 0.272 110 G C -0.486 174.043 174.900 -0.617 0.000 1.296 110 G CA -0.425 44.255 45.100 -0.700 0.000 0.998 110 G HN 0.766 nan 8.290 nan 0.000 0.553 111 T N 0.743 114.866 114.554 -0.718 0.000 2.840 111 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 111 T C -0.107 174.370 174.700 -0.371 0.000 0.991 111 T CA -0.561 61.276 62.100 -0.439 0.000 0.964 111 T CB 1.409 70.160 68.868 -0.195 0.000 0.954 111 T HN 0.311 nan 8.240 nan 0.000 0.438 112 R N 3.139 123.418 120.500 -0.368 0.000 2.202 112 R HA 0.416 4.756 4.340 -0.000 0.000 0.334 112 R C -1.082 175.239 176.300 0.035 0.000 1.036 112 R CA -0.931 55.093 56.100 -0.128 0.000 0.878 112 R CB 0.366 30.444 30.300 -0.369 0.000 1.067 112 R HN 0.454 nan 8.270 nan 0.000 0.457 113 L N 3.379 124.706 121.223 0.173 0.000 2.322 113 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 113 L C -0.890 176.145 176.870 0.275 0.000 1.014 113 L CA 0.113 55.094 54.840 0.235 0.000 0.815 113 L CB 2.133 44.344 42.059 0.253 0.000 1.247 113 L HN 0.509 nan 8.230 nan 0.000 0.421 114 T N 4.598 119.324 114.554 0.285 0.000 2.881 114 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 114 T C -0.859 173.937 174.700 0.160 0.000 0.990 114 T CA -0.410 61.822 62.100 0.220 0.000 0.976 114 T CB 1.445 70.404 68.868 0.152 0.000 0.970 114 T HN 0.333 nan 8.240 nan 0.000 0.438 115 V N 4.322 124.334 119.914 0.163 0.000 2.394 115 V HA 0.686 4.806 4.120 -0.000 0.000 0.282 115 V C 0.193 176.386 176.094 0.165 0.000 1.031 115 V CA -0.782 61.602 62.300 0.141 0.000 0.881 115 V CB 1.344 33.246 31.823 0.132 0.000 0.982 115 V HN 0.791 nan 8.190 nan 0.000 0.451 116 V N 1.469 121.475 119.914 0.153 0.000 2.769 116 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 116 V C 0.773 176.945 176.094 0.131 0.000 1.061 116 V CA -0.603 61.802 62.300 0.175 0.000 0.931 116 V CB 2.105 34.056 31.823 0.213 0.000 1.010 116 V HN 0.678 nan 8.190 nan 0.000 0.433 117 E N 1.143 121.415 120.200 0.120 0.000 2.204 117 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 117 E C 0.127 176.768 176.600 0.069 0.000 0.989 117 E CA 1.292 57.746 56.400 0.090 0.000 0.824 117 E CB 0.229 29.974 29.700 0.075 0.000 0.756 117 E HN 0.909 nan 8.360 nan 0.000 0.477 118 D N -1.044 119.400 120.400 0.074 0.000 2.947 118 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 118 D C 0.481 176.833 176.300 0.086 0.000 1.230 118 D CA -0.509 53.521 54.000 0.051 0.000 0.871 118 D CB 1.447 42.256 40.800 0.014 0.000 1.671 118 D HN -0.249 nan 8.370 nan 0.000 0.507 119 L N 3.273 124.554 121.223 0.096 0.000 2.265 119 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 119 L C 2.019 179.040 176.870 0.251 0.000 1.117 119 L CA 1.255 56.211 54.840 0.194 0.000 0.782 119 L CB -0.968 41.245 42.059 0.257 0.000 0.914 119 L HN 0.608 nan 8.230 nan 0.000 0.441 120 N N -0.679 118.056 118.700 0.058 0.000 2.573 120 N HA -0.192 4.548 4.740 -0.000 0.000 0.187 120 N C 1.388 176.902 175.510 0.006 0.000 1.107 120 N CA 0.396 53.429 53.050 -0.028 0.000 0.918 120 N CB -0.152 38.209 38.487 -0.211 0.000 0.966 120 N HN 0.367 nan 8.380 nan 0.000 0.448 121 K N 0.552 121.015 120.400 0.105 0.000 2.366 121 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 121 K C 0.166 176.960 176.600 0.323 0.000 1.044 121 K CA 0.198 56.583 56.287 0.164 0.000 0.973 121 K CB 0.379 32.960 32.500 0.135 0.000 0.767 121 K HN 0.030 nan 8.250 nan 0.000 0.475 122 V N 2.364 122.427 119.914 0.249 0.000 2.508 122 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 122 V C -0.427 175.700 176.094 0.054 0.000 1.041 122 V CA 0.220 62.703 62.300 0.304 0.000 1.016 122 V CB -0.065 31.902 31.823 0.241 0.000 0.984 122 V HN 0.006 nan 8.190 nan 0.000 0.478 123 F N 6.134 126.259 119.950 0.292 0.000 2.569 123 F HA 0.563 5.090 4.527 -0.000 0.000 0.312 123 F C -2.269 173.408 175.800 -0.204 0.000 1.109 123 F CA -2.097 55.955 58.000 0.087 0.000 0.919 123 F CB 2.760 41.822 39.000 0.103 0.000 1.211 123 F HN 0.327 nan 8.300 nan 0.000 0.446 124 P HA 0.329 nan 4.420 nan 0.000 0.278 124 P C -2.884 174.192 177.300 -0.374 0.000 1.266 124 P CA -1.934 60.596 63.100 -0.949 0.000 0.807 124 P CB 0.880 32.221 31.700 -0.598 0.000 1.094 125 P HA 0.349 nan 4.420 nan 0.000 0.285 125 P C -0.647 176.611 177.300 -0.070 0.000 1.269 125 P CA -0.350 62.707 63.100 -0.072 0.000 0.844 125 P CB 1.322 32.930 31.700 -0.153 0.000 1.094 126 E N 0.129 120.334 120.200 0.008 0.000 2.214 126 E HA 0.488 4.838 4.350 -0.000 0.000 0.274 126 E C -0.818 175.784 176.600 0.002 0.000 0.977 126 E CA -1.044 55.353 56.400 -0.005 0.000 0.827 126 E CB 1.652 31.362 29.700 0.016 0.000 1.130 126 E HN 0.158 nan 8.360 nan 0.000 0.394 127 V N 1.463 121.362 119.914 -0.025 0.000 2.577 127 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 127 V C -0.700 175.369 176.094 -0.042 0.000 1.042 127 V CA -0.649 61.631 62.300 -0.034 0.000 0.872 127 V CB 1.593 33.362 31.823 -0.090 0.000 0.998 127 V HN 0.784 nan 8.190 nan 0.000 0.423 128 A N 4.092 126.900 122.820 -0.020 0.000 2.475 128 A HA 0.957 5.277 4.320 -0.000 0.000 0.301 128 A C -1.233 176.269 177.584 -0.137 0.000 1.059 128 A CA -0.607 51.356 52.037 -0.123 0.000 0.710 128 A CB 2.127 21.024 19.000 -0.171 0.000 1.288 128 A HN 0.642 nan 8.150 nan 0.000 0.408 129 V N 0.907 120.653 119.914 -0.280 0.000 2.715 129 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 129 V C -1.303 174.561 176.094 -0.384 0.000 1.054 129 V CA -0.332 61.897 62.300 -0.117 0.000 0.928 129 V CB 1.553 33.381 31.823 0.008 0.000 1.007 129 V HN 0.701 nan 8.190 nan 0.000 0.437 130 F N 1.398 121.386 119.950 0.063 0.000 2.460 130 F HA 0.480 5.007 4.527 -0.000 0.000 0.341 130 F C 0.577 176.352 175.800 -0.041 0.000 1.130 130 F CA -0.699 57.315 58.000 0.023 0.000 0.962 130 F CB 1.274 40.282 39.000 0.013 0.000 1.171 130 F HN 0.466 nan 8.300 nan 0.000 0.436 131 E N 3.720 123.953 120.200 0.054 0.000 2.408 131 E HA 0.188 4.538 4.350 -0.000 0.000 0.259 131 E C -2.230 174.219 176.600 -0.252 0.000 1.110 131 E CA -1.648 54.663 56.400 -0.148 0.000 0.929 131 E CB 0.187 29.908 29.700 0.035 0.000 0.971 131 E HN 0.232 nan 8.360 nan 0.000 0.438 132 P HA -0.004 nan 4.420 nan 0.000 0.275 132 P C -0.673 176.468 177.300 -0.265 0.000 1.228 132 P CA -0.264 62.546 63.100 -0.482 0.000 0.786 132 P CB 0.847 32.064 31.700 -0.805 0.000 0.927 133 S N 1.039 116.646 115.700 -0.156 0.000 2.531 133 S HA 0.029 4.498 4.470 -0.000 0.000 0.279 133 S C 0.988 175.563 174.600 -0.043 0.000 1.305 133 S CA -0.228 57.931 58.200 -0.069 0.000 1.058 133 S CB 0.069 63.237 63.200 -0.054 0.000 0.899 133 S HN 0.268 nan 8.310 nan 0.000 0.493 134 E N 4.052 124.257 120.200 0.009 0.000 2.153 134 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 134 E C 2.133 178.754 176.600 0.035 0.000 0.988 134 E CA 1.372 57.798 56.400 0.044 0.000 0.811 134 E CB -0.416 29.323 29.700 0.064 0.000 0.746 134 E HN 0.717 nan 8.360 nan 0.000 0.466 135 A N 1.148 123.977 122.820 0.016 0.000 1.902 135 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 135 A C 2.209 179.812 177.584 0.032 0.000 1.181 135 A CA 1.737 53.782 52.037 0.014 0.000 0.623 135 A CB -0.487 18.502 19.000 -0.019 0.000 0.818 135 A HN 0.318 nan 8.150 nan 0.000 0.443 136 E N -0.092 120.113 120.200 0.007 0.000 2.031 136 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 136 E C 1.937 178.565 176.600 0.047 0.000 0.994 136 E CA 1.248 57.662 56.400 0.024 0.000 0.800 136 E CB -0.260 29.421 29.700 -0.032 0.000 0.752 136 E HN 0.627 nan 8.360 nan 0.000 0.447 137 I N 1.415 121.998 120.570 0.021 0.000 2.087 137 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 137 I C 2.763 178.920 176.117 0.066 0.000 1.054 137 I CA 1.886 63.212 61.300 0.043 0.000 1.311 137 I CB -0.464 37.577 38.000 0.070 0.000 1.024 137 I HN 0.258 nan 8.210 nan 0.000 0.402 138 S N -0.953 114.793 115.700 0.076 0.000 2.428 138 S HA -0.248 4.222 4.470 -0.000 0.000 0.230 138 S C 1.874 176.527 174.600 0.088 0.000 1.014 138 S CA 1.210 59.455 58.200 0.075 0.000 0.957 138 S CB -0.615 62.629 63.200 0.073 0.000 0.784 138 S HN 0.566 nan 8.310 nan 0.000 0.499 139 H N 1.922 120.995 119.070 0.006 0.000 2.482 139 H HA 0.100 4.656 4.556 -0.000 0.000 0.286 139 H C 1.903 177.230 175.328 -0.001 0.000 1.017 139 H CA 1.817 57.865 56.048 0.001 0.000 1.322 139 H CB 0.122 29.881 29.762 -0.005 0.000 1.426 139 H HN 0.632 nan 8.280 nan 0.000 0.546 140 T N -4.079 110.484 114.554 0.016 0.000 3.016 140 T HA 0.104 4.454 4.350 -0.000 0.000 0.271 140 T C 0.393 175.085 174.700 -0.013 0.000 0.968 140 T CA 0.009 62.088 62.100 -0.035 0.000 0.891 140 T CB 0.487 69.367 68.868 0.020 0.000 1.149 140 T HN 0.199 nan 8.240 nan 0.000 0.524 141 Q N 0.427 120.235 119.800 0.013 0.000 2.489 141 Q HA -0.130 4.210 4.340 -0.000 0.000 0.259 141 Q C -0.573 175.450 176.000 0.037 0.000 0.934 141 Q CA 1.159 56.981 55.803 0.030 0.000 1.131 141 Q CB -2.008 26.742 28.738 0.019 0.000 1.472 141 Q HN 0.711 nan 8.270 nan 0.000 0.560 142 K N -0.567 119.847 120.400 0.022 0.000 2.395 142 K HA 0.861 5.181 4.320 -0.000 0.000 0.247 142 K C -0.718 175.868 176.600 -0.024 0.000 0.973 142 K CA -0.240 56.052 56.287 0.008 0.000 0.828 142 K CB 2.275 34.767 32.500 -0.014 0.000 1.272 142 K HN 0.081 nan 8.250 nan 0.000 0.439 143 A N 1.149 123.933 122.820 -0.061 0.000 2.359 143 A HA 0.538 4.858 4.320 -0.000 0.000 0.303 143 A C -0.997 176.436 177.584 -0.251 0.000 1.066 143 A CA -0.620 51.299 52.037 -0.197 0.000 0.730 143 A CB 1.287 20.113 19.000 -0.290 0.000 1.211 143 A HN 0.524 nan 8.150 nan 0.000 0.439 144 T N 3.175 117.566 114.554 -0.272 0.000 2.779 144 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 144 T C -0.429 174.094 174.700 -0.295 0.000 0.987 144 T CA -0.192 61.755 62.100 -0.254 0.000 0.966 144 T CB 0.614 69.384 68.868 -0.164 0.000 0.933 144 T HN 0.391 nan 8.240 nan 0.000 0.442 145 L N 3.389 124.423 121.223 -0.316 0.000 2.334 145 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 145 L C 0.094 176.974 176.870 0.018 0.000 1.036 145 L CA -0.889 53.836 54.840 -0.193 0.000 0.807 145 L CB 1.430 43.361 42.059 -0.213 0.000 1.231 145 L HN 0.532 nan 8.230 nan 0.000 0.438 146 V N -0.708 119.328 119.914 0.204 0.000 2.604 146 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 146 V C -0.632 175.740 176.094 0.464 0.000 1.043 146 V CA -0.770 61.706 62.300 0.294 0.000 0.888 146 V CB 1.463 33.359 31.823 0.121 0.000 0.995 146 V HN 0.935 nan 8.190 nan 0.000 0.429 147 c N 6.330 125.198 118.600 0.446 0.000 2.376 147 c HA 0.879 5.449 4.570 -0.000 0.000 0.335 147 c C -0.646 173.560 174.090 0.194 0.000 1.229 147 c CA -0.372 56.091 56.329 0.223 0.000 1.867 147 c CB 0.718 43.121 42.510 -0.179 0.000 2.319 147 c HN 1.016 nan 8.230 nan 0.000 0.515 148 L N 5.268 126.615 121.223 0.207 0.000 2.404 148 L HA 0.679 5.019 4.340 -0.000 0.000 0.272 148 L C 0.005 176.958 176.870 0.139 0.000 0.980 148 L CA 0.033 54.989 54.840 0.193 0.000 0.836 148 L CB 1.401 43.638 42.059 0.296 0.000 1.238 148 L HN 0.896 nan 8.230 nan 0.000 0.408 149 A N 2.770 125.669 122.820 0.131 0.000 2.258 149 A HA 0.797 5.117 4.320 -0.000 0.000 0.316 149 A C -0.105 177.652 177.584 0.289 0.000 1.279 149 A CA -0.128 51.995 52.037 0.143 0.000 0.876 149 A CB 0.423 19.453 19.000 0.051 0.000 1.170 149 A HN 0.663 nan 8.150 nan 0.000 0.520 150 T N -1.094 113.602 114.554 0.237 0.000 2.916 150 T HA 0.657 5.007 4.350 -0.000 0.000 0.292 150 T C 0.689 175.489 174.700 0.167 0.000 1.055 150 T CA -0.015 62.201 62.100 0.194 0.000 1.009 150 T CB 1.444 70.372 68.868 0.100 0.000 1.118 150 T HN 2.303 nan 8.240 nan 0.000 0.497 151 G N 1.367 110.186 108.800 0.031 0.000 2.221 151 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.265 151 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.265 151 G C -0.211 174.700 174.900 0.017 0.000 1.041 151 G CA 0.393 45.454 45.100 -0.066 0.000 0.807 151 G HN 1.347 nan 8.290 nan 0.000 0.502 152 F N -1.452 118.549 119.950 0.085 0.000 2.458 152 F HA 0.876 5.403 4.527 -0.000 0.000 0.330 152 F C -0.360 175.691 175.800 0.418 0.000 1.082 152 F CA -2.711 55.388 58.000 0.164 0.000 0.995 152 F CB 1.395 40.435 39.000 0.066 0.000 1.170 152 F HN 0.154 nan 8.300 nan 0.000 0.478 153 Y N 3.368 123.967 120.300 0.500 0.000 2.480 153 Y HA 0.482 5.032 4.550 0.000 0.000 0.329 153 Y C -2.914 173.292 175.900 0.509 0.000 1.127 153 Y CA -2.200 56.182 58.100 0.470 0.000 1.037 153 Y CB 2.482 41.105 38.460 0.272 0.000 1.320 153 Y HN 0.543 nan 8.280 nan 0.000 0.446 154 P HA 0.092 nan 4.420 nan 0.000 0.293 154 P C -0.679 176.754 177.300 0.221 0.000 1.304 154 P CA -0.121 62.646 63.100 -0.554 0.000 0.767 154 P CB 0.910 32.178 31.700 -0.720 0.000 1.247 155 D N -0.514 120.021 120.400 0.225 0.000 2.745 155 D HA -0.025 4.615 4.640 -0.000 0.000 0.229 155 D C -0.456 176.110 176.300 0.444 0.000 1.088 155 D CA 0.226 54.377 54.000 0.253 0.000 1.054 155 D CB -1.535 39.081 40.800 -0.308 0.000 1.132 155 D HN 0.260 nan 8.370 nan 0.000 0.464 156 H N 1.244 120.379 119.070 0.108 0.000 2.360 156 H HA 0.348 4.904 4.556 0.000 0.000 0.233 156 H C -0.310 174.718 175.328 -0.499 0.000 1.473 156 H CA -0.844 55.038 56.048 -0.277 0.000 1.352 156 H CB 0.543 30.152 29.762 -0.254 0.000 1.493 156 H HN 0.115 nan 8.280 nan 0.000 0.533 157 V N -0.734 118.966 119.914 -0.356 0.000 3.078 157 V HA 0.537 4.657 4.120 -0.000 0.000 0.311 157 V C -0.654 175.314 176.094 -0.209 0.000 1.138 157 V CA -1.062 61.035 62.300 -0.338 0.000 1.007 157 V CB 3.126 34.684 31.823 -0.441 0.000 1.045 157 V HN 0.435 nan 8.190 nan 0.000 0.432 158 E N 2.348 122.458 120.200 -0.150 0.000 2.373 158 E HA 0.480 4.830 4.350 -0.000 0.000 0.251 158 E C -1.233 175.342 176.600 -0.042 0.000 0.923 158 E CA -0.406 55.992 56.400 -0.004 0.000 0.798 158 E CB 2.454 32.226 29.700 0.119 0.000 1.303 158 E HN 0.790 nan 8.360 nan 0.000 0.412 159 L N 2.753 123.953 121.223 -0.038 0.000 2.334 159 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 159 L C -0.520 176.335 176.870 -0.024 0.000 1.075 159 L CA 0.014 54.810 54.840 -0.072 0.000 0.804 159 L CB 0.884 42.890 42.059 -0.089 0.000 1.174 159 L HN 0.628 nan 8.230 nan 0.000 0.438 160 S N 1.763 117.426 115.700 -0.062 0.000 2.570 160 S HA 0.573 5.043 4.470 -0.000 0.000 0.270 160 S C -1.735 172.829 174.600 -0.060 0.000 1.149 160 S CA -0.901 57.295 58.200 -0.007 0.000 0.837 160 S CB 0.860 64.109 63.200 0.081 0.000 1.124 160 S HN 0.608 nan 8.310 nan 0.000 0.465 161 W N 0.138 121.395 121.300 -0.072 0.000 2.606 161 W HA 0.738 5.398 4.660 -0.000 0.000 0.332 161 W C -1.549 174.886 176.519 -0.141 0.000 1.052 161 W CA -0.138 57.214 57.345 0.012 0.000 1.223 161 W CB 1.490 30.934 29.460 -0.028 0.000 1.383 161 W HN 0.693 nan 8.180 nan 0.000 0.524 162 W N 2.495 123.897 121.300 0.171 0.000 2.715 162 W HA 0.595 5.255 4.660 -0.000 0.000 0.331 162 W C -1.325 175.182 176.519 -0.019 0.000 1.031 162 W CA -0.944 56.423 57.345 0.037 0.000 1.237 162 W CB 1.232 30.678 29.460 -0.024 0.000 1.378 162 W HN -0.155 nan 8.180 nan 0.000 0.454 163 V N 4.898 124.883 119.914 0.118 0.000 2.350 163 V HA 0.246 4.366 4.120 -0.000 0.000 0.285 163 V C 0.040 176.122 176.094 -0.020 0.000 1.014 163 V CA -0.987 61.272 62.300 -0.068 0.000 0.831 163 V CB 1.200 32.988 31.823 -0.059 0.000 1.000 163 V HN 0.724 nan 8.190 nan 0.000 0.433 164 N N 4.180 122.842 118.700 -0.064 0.000 2.741 164 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 164 N C 1.113 176.695 175.510 0.119 0.000 1.115 164 N CA 1.687 54.763 53.050 0.045 0.000 0.724 164 N CB -1.216 37.289 38.487 0.030 0.000 1.090 164 N HN 1.466 nan 8.380 nan 0.000 0.558 165 G N -2.225 106.683 108.800 0.180 0.000 2.213 165 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.226 165 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.226 165 G C -0.173 174.953 174.900 0.376 0.000 0.992 165 G CA 0.543 45.783 45.100 0.233 0.000 0.632 165 G HN 0.331 nan 8.290 nan 0.000 0.511 166 K N 0.910 121.480 120.400 0.284 0.000 2.259 166 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 166 K C -0.114 176.430 176.600 -0.094 0.000 0.936 166 K CA -0.848 55.534 56.287 0.158 0.000 0.810 166 K CB 2.217 34.751 32.500 0.058 0.000 1.143 166 K HN 0.441 nan 8.250 nan 0.000 0.427 167 E N 1.515 121.352 120.200 -0.605 0.000 2.373 167 E HA 0.237 4.587 4.350 -0.000 0.000 0.267 167 E C -0.543 175.750 176.600 -0.512 0.000 1.032 167 E CA -0.599 55.186 56.400 -1.024 0.000 0.889 167 E CB 0.859 29.729 29.700 -1.383 0.000 0.984 167 E HN 0.363 nan 8.360 nan 0.000 0.425 168 V N 1.683 121.296 119.914 -0.503 0.000 3.001 168 V HA 0.463 4.583 4.120 -0.000 0.000 0.314 168 V C -0.635 175.140 176.094 -0.532 0.000 1.099 168 V CA -0.439 61.663 62.300 -0.330 0.000 0.989 168 V CB 1.756 33.476 31.823 -0.172 0.000 1.040 168 V HN 0.903 nan 8.190 nan 0.000 0.434 169 H N 0.392 119.408 119.070 -0.091 0.000 3.583 169 H HA 0.382 4.938 4.556 0.000 0.000 0.251 169 H C 1.197 176.481 175.328 -0.073 0.000 1.060 169 H CA 0.690 56.700 56.048 -0.063 0.000 1.159 169 H CB 0.735 30.462 29.762 -0.057 0.000 1.496 169 H HN 0.751 nan 8.280 nan 0.000 0.540 170 S N 0.289 115.994 115.700 0.008 0.000 2.528 170 S HA 0.380 4.850 4.470 -0.000 0.000 0.277 170 S C 1.406 175.947 174.600 -0.098 0.000 1.297 170 S CA 0.622 58.797 58.200 -0.041 0.000 1.052 170 S CB 0.188 63.353 63.200 -0.058 0.000 0.917 170 S HN 0.807 nan 8.310 nan 0.000 0.492 171 G N 2.699 111.442 108.800 -0.094 0.000 2.162 171 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 171 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 171 G C 0.012 174.809 174.900 -0.172 0.000 0.976 171 G CA 0.231 45.253 45.100 -0.131 0.000 0.655 171 G HN 0.953 nan 8.290 nan 0.000 0.533 172 V N -0.505 119.329 119.914 -0.133 0.000 2.732 172 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 172 V C 0.285 176.365 176.094 -0.022 0.000 1.053 172 V CA -0.231 61.991 62.300 -0.129 0.000 0.957 172 V CB 2.075 33.848 31.823 -0.083 0.000 1.018 172 V HN 0.755 nan 8.190 nan 0.000 0.452 173 C N 2.749 122.066 119.300 0.029 0.000 2.924 173 C HA 0.581 5.041 4.460 -0.000 0.000 0.400 173 C C -0.206 174.849 174.990 0.108 0.000 1.032 173 C CA -0.220 58.832 59.018 0.057 0.000 1.236 173 C CB 0.659 28.412 27.740 0.021 0.000 1.660 173 C HN 0.978 nan 8.230 nan 0.000 0.510 174 T N 4.496 119.119 114.554 0.115 0.000 2.797 174 T HA 0.356 4.706 4.350 -0.000 0.000 0.279 174 T C -0.662 174.089 174.700 0.086 0.000 0.991 174 T CA -0.286 61.889 62.100 0.124 0.000 0.979 174 T CB 1.111 70.059 68.868 0.134 0.000 0.943 174 T HN 0.679 nan 8.240 nan 0.000 0.444 175 D N 4.723 125.172 120.400 0.083 0.000 2.583 175 D HA -0.004 4.636 4.640 -0.000 0.000 0.232 175 D C -1.052 175.283 176.300 0.058 0.000 1.128 175 D CA -1.107 52.931 54.000 0.065 0.000 0.859 175 D CB 0.823 41.666 40.800 0.071 0.000 1.169 175 D HN 0.283 nan 8.370 nan 0.000 0.481 176 P HA -0.110 nan 4.420 nan 0.000 0.219 176 P C 0.169 177.485 177.300 0.026 0.000 1.150 176 P CA 1.011 64.128 63.100 0.028 0.000 0.814 176 P CB 0.597 32.305 31.700 0.013 0.000 0.787 177 Q N 0.265 120.084 119.800 0.031 0.000 2.342 177 Q HA 0.446 4.786 4.340 -0.000 0.000 0.267 177 Q C -2.433 173.596 176.000 0.048 0.000 1.038 177 Q CA -2.183 53.637 55.803 0.028 0.000 0.832 177 Q CB 1.893 30.648 28.738 0.028 0.000 1.323 177 Q HN 0.074 nan 8.270 nan 0.000 0.448 178 P HA 0.308 nan 4.420 nan 0.000 0.278 178 P C -1.334 176.035 177.300 0.115 0.000 1.266 178 P CA -0.681 62.464 63.100 0.076 0.000 0.807 178 P CB 0.681 32.372 31.700 -0.015 0.000 1.094 179 L N -1.920 119.385 121.223 0.137 0.000 2.330 179 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 179 L C -0.099 176.860 176.870 0.148 0.000 1.013 179 L CA -0.951 53.966 54.840 0.127 0.000 0.816 179 L CB 0.579 42.680 42.059 0.070 0.000 1.287 179 L HN 0.159 nan 8.230 nan 0.000 0.435 180 K N 1.481 121.940 120.400 0.099 0.000 2.339 180 K HA 0.152 4.472 4.320 -0.000 0.000 0.286 180 K C 0.413 176.984 176.600 -0.049 0.000 1.050 180 K CA 0.036 56.317 56.287 -0.010 0.000 0.956 180 K CB 1.000 33.486 32.500 -0.023 0.000 0.990 180 K HN 0.712 nan 8.250 nan 0.000 0.475 181 E N 1.628 121.764 120.200 -0.107 0.000 2.347 181 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 181 E C -0.131 176.416 176.600 -0.089 0.000 1.008 181 E CA 0.828 57.172 56.400 -0.094 0.000 0.852 181 E CB 0.349 29.974 29.700 -0.124 0.000 0.783 181 E HN 0.367 nan 8.360 nan 0.000 0.505 182 Q N -0.465 119.273 119.800 -0.102 0.000 3.255 182 Q HA 0.160 4.500 4.340 -0.000 0.000 0.231 182 Q C -2.232 173.728 176.000 -0.067 0.000 0.935 182 Q CA -1.608 54.145 55.803 -0.083 0.000 0.714 182 Q CB 1.401 30.079 28.738 -0.100 0.000 1.345 182 Q HN -0.006 nan 8.270 nan 0.000 0.463 183 P HA -0.231 nan 4.420 nan 0.000 0.215 183 P C 1.134 178.421 177.300 -0.020 0.000 1.163 183 P CA 2.083 65.170 63.100 -0.021 0.000 0.894 183 P CB 0.243 31.936 31.700 -0.010 0.000 0.791 184 A N -1.760 121.045 122.820 -0.024 0.000 2.125 184 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 184 A C 1.119 178.687 177.584 -0.027 0.000 1.156 184 A CA 0.646 52.671 52.037 -0.020 0.000 0.671 184 A CB -1.156 17.831 19.000 -0.021 0.000 0.794 184 A HN 0.179 nan 8.150 nan 0.000 0.459 185 L N -0.614 120.583 121.223 -0.044 0.000 2.307 185 L HA 0.407 4.747 4.340 -0.000 0.000 0.282 185 L C 0.916 177.753 176.870 -0.056 0.000 1.051 185 L CA -0.308 54.497 54.840 -0.058 0.000 0.804 185 L CB 1.045 43.051 42.059 -0.089 0.000 1.197 185 L HN 0.255 nan 8.230 nan 0.000 0.431 186 N N 1.246 119.920 118.700 -0.043 0.000 2.173 186 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 186 N C -0.003 175.490 175.510 -0.028 0.000 1.025 186 N CA 1.250 54.293 53.050 -0.013 0.000 0.852 186 N CB 0.218 38.714 38.487 0.014 0.000 0.998 186 N HN 0.668 nan 8.380 nan 0.000 0.427 187 D N -0.125 120.212 120.400 -0.104 0.000 3.072 187 D HA 0.083 4.723 4.640 -0.000 0.000 0.250 187 D C -0.426 175.592 176.300 -0.469 0.000 1.304 187 D CA 0.012 53.861 54.000 -0.253 0.000 0.861 187 D CB -0.167 40.443 40.800 -0.316 0.000 1.062 187 D HN 0.098 nan 8.370 nan 0.000 0.481 188 S N 0.265 115.770 115.700 -0.323 0.000 2.572 188 S HA 0.193 4.663 4.470 -0.000 0.000 0.279 188 S C 0.674 174.974 174.600 -0.500 0.000 1.341 188 S CA -0.577 57.406 58.200 -0.361 0.000 1.043 188 S CB 0.836 63.877 63.200 -0.265 0.000 0.887 188 S HN 0.129 nan 8.310 nan 0.000 0.516 189 R N 1.564 121.826 120.500 -0.396 0.000 2.694 189 R HA 0.269 4.609 4.340 -0.000 0.000 0.268 189 R C -0.843 175.179 176.300 -0.464 0.000 1.061 189 R CA 0.113 56.008 56.100 -0.341 0.000 1.133 189 R CB 0.297 30.414 30.300 -0.305 0.000 1.020 189 R HN 0.599 nan 8.270 nan 0.000 0.475 190 Y N -0.474 119.568 120.300 -0.430 0.000 2.568 190 Y HA 0.633 5.183 4.550 0.000 0.000 0.327 190 Y C 0.274 175.779 175.900 -0.659 0.000 1.163 190 Y CA -0.809 56.915 58.100 -0.627 0.000 1.219 190 Y CB 1.688 39.573 38.460 -0.959 0.000 1.308 190 Y HN 0.596 nan 8.280 nan 0.000 0.503 191 A N 1.307 124.062 122.820 -0.109 0.000 2.498 191 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 191 A C -2.216 175.496 177.584 0.214 0.000 1.075 191 A CA -0.658 51.426 52.037 0.079 0.000 0.714 191 A CB 1.712 20.746 19.000 0.056 0.000 1.299 191 A HN 0.620 nan 8.150 nan 0.000 0.407 192 L N 1.188 122.590 121.223 0.299 0.000 2.513 192 L HA 0.725 5.065 4.340 -0.000 0.000 0.261 192 L C -0.181 176.787 176.870 0.164 0.000 0.945 192 L CA 0.215 55.202 54.840 0.245 0.000 0.848 192 L CB 2.229 44.482 42.059 0.323 0.000 1.334 192 L HN 1.076 nan 8.230 nan 0.000 0.407 193 S N 2.381 118.156 115.700 0.125 0.000 2.607 193 S HA 0.964 5.434 4.470 -0.000 0.000 0.303 193 S C -0.648 174.033 174.600 0.136 0.000 1.086 193 S CA -0.442 57.826 58.200 0.114 0.000 0.995 193 S CB 1.896 65.142 63.200 0.077 0.000 1.084 193 S HN 0.899 nan 8.310 nan 0.000 0.507 194 S N 0.106 115.920 115.700 0.190 0.000 2.550 194 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 194 S C -1.768 173.051 174.600 0.364 0.000 1.145 194 S CA -0.878 57.494 58.200 0.286 0.000 0.852 194 S CB 1.160 64.586 63.200 0.377 0.000 1.119 194 S HN 0.841 nan 8.310 nan 0.000 0.465 195 R N 1.242 121.892 120.500 0.250 0.000 2.750 195 R HA 0.785 5.125 4.340 -0.000 0.000 0.281 195 R C -1.492 174.654 176.300 -0.257 0.000 0.972 195 R CA -0.747 55.386 56.100 0.054 0.000 0.912 195 R CB 1.418 31.704 30.300 -0.024 0.000 1.187 195 R HN 0.428 nan 8.270 nan 0.000 0.464 196 L N 0.881 121.747 121.223 -0.595 0.000 2.406 196 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 196 L C -1.091 175.496 176.870 -0.472 0.000 0.982 196 L CA -0.358 53.981 54.840 -0.836 0.000 0.843 196 L CB 1.441 42.498 42.059 -1.670 0.000 1.225 196 L HN 0.601 nan 8.230 nan 0.000 0.412 197 R N 4.207 124.525 120.500 -0.304 0.000 2.338 197 R HA 0.841 5.181 4.340 -0.000 0.000 0.317 197 R C -0.961 175.250 176.300 -0.149 0.000 0.968 197 R CA -0.492 55.487 56.100 -0.202 0.000 0.849 197 R CB 1.426 31.638 30.300 -0.146 0.000 1.128 197 R HN 0.634 nan 8.270 nan 0.000 0.448 198 V N 0.301 120.164 119.914 -0.085 0.000 3.164 198 V HA 0.650 4.770 4.120 -0.000 0.000 0.313 198 V C -0.222 175.899 176.094 0.045 0.000 1.188 198 V CA -1.003 61.287 62.300 -0.017 0.000 1.058 198 V CB 1.714 33.636 31.823 0.165 0.000 1.110 198 V HN 0.856 nan 8.190 nan 0.000 0.453 199 S N 0.539 116.296 115.700 0.095 0.000 2.580 199 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 199 S C 1.336 176.066 174.600 0.218 0.000 1.329 199 S CA 0.051 58.325 58.200 0.124 0.000 1.036 199 S CB 1.115 64.383 63.200 0.112 0.000 0.919 199 S HN 1.942 nan 8.310 nan 0.000 0.515 200 A N 2.952 125.871 122.820 0.165 0.000 1.884 200 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 200 A C 2.280 180.022 177.584 0.263 0.000 1.197 200 A CA 2.499 54.660 52.037 0.207 0.000 0.637 200 A CB -2.081 17.002 19.000 0.139 0.000 0.827 200 A HN 0.914 nan 8.150 nan 0.000 0.450 201 T N -1.268 113.410 114.554 0.207 0.000 2.759 201 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 201 T C 1.562 176.403 174.700 0.236 0.000 1.042 201 T CA 1.591 63.801 62.100 0.184 0.000 1.140 201 T CB -0.368 68.589 68.868 0.147 0.000 0.864 201 T HN 0.478 nan 8.240 nan 0.000 0.455 202 F N 0.401 120.448 119.950 0.162 0.000 2.186 202 F HA 0.031 4.558 4.527 0.000 0.000 0.299 202 F C 2.110 178.090 175.800 0.300 0.000 1.090 202 F CA 0.798 58.917 58.000 0.199 0.000 1.307 202 F CB -0.195 38.930 39.000 0.208 0.000 1.019 202 F HN 0.305 nan 8.300 nan 0.000 0.489 203 W N 1.390 122.847 121.300 0.261 0.000 2.519 203 W HA -0.089 4.571 4.660 -0.000 0.000 0.266 203 W C 0.683 177.251 176.519 0.082 0.000 1.253 203 W CA 0.831 58.263 57.345 0.146 0.000 1.274 203 W CB -0.291 29.201 29.460 0.053 0.000 1.114 203 W HN 0.118 nan 8.180 nan 0.000 0.596 204 Q N 0.751 120.531 119.800 -0.034 0.000 2.247 204 Q HA -0.015 4.325 4.340 -0.000 0.000 0.234 204 Q C -0.895 175.015 176.000 -0.150 0.000 0.899 204 Q CA 0.232 55.955 55.803 -0.133 0.000 0.951 204 Q CB -0.089 28.667 28.738 0.029 0.000 1.057 204 Q HN -0.048 nan 8.270 nan 0.000 0.444 205 D N -0.436 119.838 120.400 -0.209 0.000 2.476 205 D HA 0.184 4.824 4.640 -0.000 0.000 0.251 205 D C -2.198 174.002 176.300 -0.168 0.000 1.291 205 D CA -2.285 51.615 54.000 -0.166 0.000 0.939 205 D CB 1.788 42.490 40.800 -0.162 0.000 1.221 205 D HN -0.204 nan 8.370 nan 0.000 0.567 206 P HA -0.107 nan 4.420 nan 0.000 0.220 206 P C 1.071 178.386 177.300 0.025 0.000 1.144 206 P CA 0.925 63.989 63.100 -0.060 0.000 0.800 206 P CB 0.280 31.935 31.700 -0.075 0.000 0.772 207 R N -1.523 118.964 120.500 -0.022 0.000 2.189 207 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 207 R C 0.351 176.658 176.300 0.011 0.000 1.074 207 R CA 0.442 56.547 56.100 0.010 0.000 0.991 207 R CB -0.543 29.738 30.300 -0.032 0.000 0.883 207 R HN 0.243 nan 8.270 nan 0.000 0.457 208 N N 1.653 120.294 118.700 -0.100 0.000 2.420 208 N HA -0.036 4.704 4.740 -0.000 0.000 0.262 208 N C -0.918 174.529 175.510 -0.106 0.000 1.144 208 N CA 0.390 53.283 53.050 -0.262 0.000 0.952 208 N CB 0.506 38.623 38.487 -0.617 0.000 1.081 208 N HN 0.242 nan 8.380 nan 0.000 0.480 209 H N 3.246 122.119 119.070 -0.329 0.000 2.488 209 H HA 0.295 4.851 4.556 -0.000 0.000 0.322 209 H C -0.953 174.051 175.328 -0.539 0.000 1.078 209 H CA -0.480 55.314 56.048 -0.424 0.000 1.260 209 H CB 0.560 30.027 29.762 -0.492 0.000 1.425 209 H HN 0.289 nan 8.280 nan 0.000 0.471 210 F N 3.990 123.569 119.950 -0.618 0.000 2.469 210 F HA 0.436 4.963 4.527 -0.000 0.000 0.332 210 F C 0.358 175.883 175.800 -0.458 0.000 1.103 210 F CA -0.849 56.977 58.000 -0.291 0.000 0.979 210 F CB 1.671 40.730 39.000 0.099 0.000 1.137 210 F HN 0.397 nan 8.300 nan 0.000 0.463 211 R N 2.433 122.923 120.500 -0.018 0.000 2.515 211 R HA 0.547 4.887 4.340 -0.000 0.000 0.291 211 R C -1.929 174.377 176.300 0.009 0.000 1.046 211 R CA -0.492 55.564 56.100 -0.074 0.000 0.914 211 R CB 1.544 31.731 30.300 -0.188 0.000 1.191 211 R HN 0.892 nan 8.270 nan 0.000 0.435 212 c N 5.861 124.312 118.600 -0.248 0.000 2.273 212 c HA 0.477 5.047 4.570 -0.000 0.000 0.328 212 c C -0.477 173.412 174.090 -0.335 0.000 1.275 212 c CA -0.193 55.767 56.329 -0.614 0.000 1.704 212 c CB 0.468 42.388 42.510 -0.983 0.000 2.326 212 c HN 0.923 nan 8.230 nan 0.000 0.517 213 Q N 4.702 124.366 119.800 -0.227 0.000 2.356 213 Q HA 0.767 5.107 4.340 -0.000 0.000 0.270 213 Q C -1.887 174.026 176.000 -0.144 0.000 1.058 213 Q CA -0.789 54.913 55.803 -0.169 0.000 0.802 213 Q CB 1.901 30.532 28.738 -0.178 0.000 1.303 213 Q HN 0.491 nan 8.270 nan 0.000 0.444 214 V N 2.574 122.389 119.914 -0.166 0.000 2.378 214 V HA 0.222 4.342 4.120 -0.000 0.000 0.288 214 V C -0.592 175.392 176.094 -0.184 0.000 1.016 214 V CA -0.631 61.563 62.300 -0.177 0.000 0.840 214 V CB 1.420 33.112 31.823 -0.218 0.000 0.994 214 V HN 0.856 nan 8.190 nan 0.000 0.431 215 Q N 4.189 123.868 119.800 -0.201 0.000 2.294 215 Q HA 0.413 4.753 4.340 -0.000 0.000 0.257 215 Q C -1.292 174.444 176.000 -0.439 0.000 0.955 215 Q CA 0.051 55.660 55.803 -0.323 0.000 0.936 215 Q CB 0.994 29.523 28.738 -0.348 0.000 1.188 215 Q HN 0.593 nan 8.270 nan 0.000 0.420 216 F N 4.848 124.455 119.950 -0.572 0.000 2.458 216 F HA 0.467 4.994 4.527 0.000 0.000 0.336 216 F C -1.630 173.825 175.800 -0.574 0.000 1.114 216 F CA -0.862 56.833 58.000 -0.507 0.000 0.987 216 F CB 0.868 39.688 39.000 -0.301 0.000 1.130 216 F HN 0.555 nan 8.300 nan 0.000 0.458 217 Y N 5.220 124.966 120.300 -0.924 0.000 2.385 217 Y HA 0.601 5.151 4.550 0.000 0.000 0.341 217 Y C 0.611 175.932 175.900 -0.966 0.000 0.965 217 Y CA -0.215 57.455 58.100 -0.718 0.000 1.180 217 Y CB 1.291 39.385 38.460 -0.610 0.000 1.139 217 Y HN 0.784 nan 8.280 nan 0.000 0.502 218 G N 2.212 110.705 108.800 -0.513 0.000 3.259 218 G HA2 0.526 4.486 3.960 -0.000 0.000 0.178 218 G HA3 0.526 4.486 3.960 -0.000 0.000 0.178 218 G C -0.847 174.008 174.900 -0.074 0.000 1.129 218 G CA -1.073 43.826 45.100 -0.335 0.000 0.816 218 G HN 0.424 nan 8.290 nan 0.000 0.634 219 L N 1.319 122.526 121.223 -0.025 0.000 2.452 219 L HA 0.388 4.728 4.340 -0.000 0.000 0.267 219 L C 0.920 177.787 176.870 -0.006 0.000 1.188 219 L CA -0.393 54.443 54.840 -0.007 0.000 0.821 219 L CB 1.110 43.152 42.059 -0.028 0.000 1.102 219 L HN 0.587 nan 8.230 nan 0.000 0.470 220 S N -0.344 115.367 115.700 0.018 0.000 2.651 220 S HA 0.259 4.729 4.470 -0.000 0.000 0.291 220 S C 0.388 175.000 174.600 0.020 0.000 1.141 220 S CA -0.915 57.299 58.200 0.023 0.000 1.027 220 S CB 1.759 64.983 63.200 0.040 0.000 1.043 220 S HN 0.622 nan 8.310 nan 0.000 0.530 221 E N 0.747 120.957 120.200 0.018 0.000 2.516 221 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 221 E C 0.940 177.563 176.600 0.038 0.000 1.069 221 E CA 0.214 56.628 56.400 0.022 0.000 0.876 221 E CB -0.370 29.338 29.700 0.013 0.000 0.843 221 E HN 0.698 nan 8.360 nan 0.000 0.530 222 N N 0.741 119.465 118.700 0.039 0.000 2.331 222 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 222 N C 0.181 175.723 175.510 0.052 0.000 1.019 222 N CA 0.193 53.267 53.050 0.041 0.000 0.881 222 N CB 0.228 38.737 38.487 0.037 0.000 0.972 222 N HN 0.050 nan 8.380 nan 0.000 0.435 223 D N 1.387 121.824 120.400 0.061 0.000 2.399 223 D HA 0.040 4.680 4.640 -0.000 0.000 0.241 223 D C 0.148 176.521 176.300 0.121 0.000 1.133 223 D CA 0.451 54.503 54.000 0.087 0.000 0.890 223 D CB 0.838 41.695 40.800 0.096 0.000 1.201 223 D HN 0.061 nan 8.370 nan 0.000 0.432 224 E N 0.649 120.930 120.200 0.135 0.000 2.318 224 E HA 0.328 4.678 4.350 -0.000 0.000 0.265 224 E C -1.133 175.638 176.600 0.285 0.000 1.069 224 E CA -0.536 55.955 56.400 0.151 0.000 0.893 224 E CB 0.904 30.654 29.700 0.084 0.000 1.076 224 E HN 0.367 nan 8.360 nan 0.000 0.414 225 W N 4.536 125.836 121.300 -0.001 0.000 2.957 225 W HA 0.132 4.792 4.660 -0.000 0.000 0.327 225 W C -0.213 176.301 176.519 -0.008 0.000 1.039 225 W CA -0.216 57.125 57.345 -0.008 0.000 1.257 225 W CB 1.456 30.911 29.460 -0.008 0.000 1.238 225 W HN 0.726 nan 8.180 nan 0.000 0.406 226 T N -0.356 113.910 114.554 -0.479 0.000 3.039 226 T HA 0.032 4.382 4.350 -0.000 0.000 0.250 226 T C 0.875 175.319 174.700 -0.427 0.000 1.052 226 T CA 0.376 62.275 62.100 -0.335 0.000 1.125 226 T CB 0.219 68.942 68.868 -0.241 0.000 0.908 226 T HN 0.291 nan 8.240 nan 0.000 0.473 227 Q N 2.623 121.930 119.800 -0.822 0.000 2.539 227 Q HA 0.061 4.401 4.340 -0.000 0.000 0.268 227 Q C 0.719 176.632 176.000 -0.145 0.000 1.109 227 Q CA 0.785 56.286 55.803 -0.504 0.000 0.968 227 Q CB 0.453 28.823 28.738 -0.614 0.000 1.309 227 Q HN 0.680 nan 8.270 nan 0.000 0.497 228 D N -0.817 119.585 120.400 0.003 0.000 2.350 228 D HA -0.026 4.614 4.640 -0.000 0.000 0.213 228 D C 0.433 176.833 176.300 0.167 0.000 1.031 228 D CA 0.158 54.211 54.000 0.088 0.000 0.861 228 D CB 0.091 40.918 40.800 0.044 0.000 0.926 228 D HN 0.425 nan 8.370 nan 0.000 0.520 229 R N 0.326 120.964 120.500 0.231 0.000 2.637 229 R HA 0.583 4.923 4.340 -0.000 0.000 0.269 229 R C 0.095 176.567 176.300 0.288 0.000 1.089 229 R CA -0.667 55.572 56.100 0.232 0.000 1.177 229 R CB 0.442 30.878 30.300 0.227 0.000 1.091 229 R HN -0.094 nan 8.270 nan 0.000 0.540 230 A N 1.928 124.820 122.820 0.121 0.000 2.566 230 A HA -0.017 4.303 4.320 -0.000 0.000 0.245 230 A C 0.133 177.567 177.584 -0.250 0.000 1.056 230 A CA 0.022 52.052 52.037 -0.012 0.000 0.757 230 A CB -0.054 18.924 19.000 -0.038 0.000 0.979 230 A HN 0.758 nan 8.150 nan 0.000 0.508 231 K N 4.289 124.385 120.400 -0.506 0.000 2.453 231 K HA 0.101 4.421 4.320 -0.000 0.000 0.280 231 K C -2.152 174.008 176.600 -0.734 0.000 1.045 231 K CA -1.039 54.528 56.287 -1.199 0.000 1.059 231 K CB 0.429 32.478 32.500 -0.751 0.000 0.901 231 K HN 0.442 nan 8.250 nan 0.000 0.475 232 P HA 0.024 nan 4.420 nan 0.000 0.238 232 P C -0.308 176.921 177.300 -0.118 0.000 1.794 232 P CA -0.377 62.522 63.100 -0.336 0.000 1.088 232 P CB 0.018 31.552 31.700 -0.277 0.000 1.923 233 V N 0.094 119.943 119.914 -0.109 0.000 3.170 233 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 233 V C 0.582 176.706 176.094 0.050 0.000 1.071 233 V CA -0.527 61.748 62.300 -0.041 0.000 1.063 233 V CB -0.063 31.718 31.823 -0.070 0.000 1.123 233 V HN 0.190 nan 8.190 nan 0.000 0.464 234 T N 3.876 118.429 114.554 -0.002 0.000 2.933 234 T HA 0.362 4.712 4.350 -0.000 0.000 0.306 234 T C -0.041 174.642 174.700 -0.027 0.000 1.045 234 T CA 0.614 62.687 62.100 -0.046 0.000 1.143 234 T CB -0.365 68.478 68.868 -0.042 0.000 1.003 234 T HN 1.105 nan 8.240 nan 0.000 0.540 235 Q N 1.420 121.192 119.800 -0.046 0.000 2.721 235 Q HA 0.457 4.797 4.340 -0.000 0.000 0.282 235 Q C -1.985 173.954 176.000 -0.102 0.000 0.932 235 Q CA -0.956 54.811 55.803 -0.060 0.000 0.816 235 Q CB 0.869 29.592 28.738 -0.026 0.000 1.506 235 Q HN 0.538 nan 8.270 nan 0.000 0.399 236 I N 1.868 122.368 120.570 -0.115 0.000 2.339 236 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 236 I C -0.717 175.325 176.117 -0.124 0.000 0.994 236 I CA -1.143 60.075 61.300 -0.138 0.000 1.191 236 I CB 1.851 39.762 38.000 -0.150 0.000 1.343 236 I HN 0.394 nan 8.210 nan 0.000 0.458 237 V N 5.412 125.246 119.914 -0.133 0.000 2.513 237 V HA 0.624 4.744 4.120 -0.000 0.000 0.299 237 V C -0.053 175.959 176.094 -0.136 0.000 1.035 237 V CA -0.364 61.862 62.300 -0.123 0.000 0.889 237 V CB 1.762 33.510 31.823 -0.124 0.000 0.988 237 V HN 0.890 nan 8.190 nan 0.000 0.440 238 S N 2.866 118.493 115.700 -0.123 0.000 2.607 238 S HA 0.966 5.436 4.470 -0.000 0.000 0.273 238 S C -0.768 173.769 174.600 -0.106 0.000 1.148 238 S CA -0.387 57.731 58.200 -0.136 0.000 0.833 238 S CB 2.266 65.371 63.200 -0.157 0.000 1.130 238 S HN 1.470 nan 8.310 nan 0.000 0.470 239 A N 1.014 123.763 122.820 -0.118 0.000 2.435 239 A HA 0.871 5.191 4.320 -0.000 0.000 0.304 239 A C -0.497 177.045 177.584 -0.071 0.000 1.064 239 A CA -0.791 51.197 52.037 -0.081 0.000 0.727 239 A CB 1.353 20.295 19.000 -0.096 0.000 1.284 239 A HN 1.032 nan 8.150 nan 0.000 0.415 240 E N 0.476 120.666 120.200 -0.017 0.000 2.393 240 E HA 0.875 5.225 4.350 -0.000 0.000 0.265 240 E C -0.565 176.048 176.600 0.022 0.000 0.941 240 E CA -0.973 55.404 56.400 -0.039 0.000 0.801 240 E CB 2.174 31.870 29.700 -0.006 0.000 1.313 240 E HN 1.375 nan 8.360 nan 0.000 0.435 241 A N 0.122 122.895 122.820 -0.078 0.000 2.601 241 A HA 0.614 4.934 4.320 -0.000 0.000 0.291 241 A C -2.294 175.279 177.584 -0.018 0.000 1.075 241 A CA -0.961 51.148 52.037 0.121 0.000 0.671 241 A CB 0.847 20.023 19.000 0.292 0.000 1.277 241 A HN 0.582 nan 8.150 nan 0.000 0.417 242 W N 0.189 121.688 121.300 0.332 0.000 2.936 242 W HA 0.610 5.270 4.660 0.000 0.000 0.338 242 W C 0.703 177.143 176.519 -0.131 0.000 1.121 242 W CA -0.066 57.420 57.345 0.235 0.000 1.209 242 W CB 1.441 30.974 29.460 0.122 0.000 1.420 242 W HN 1.172 nan 8.180 nan 0.000 0.516 243 G N 1.617 110.411 108.800 -0.010 0.000 2.732 243 G HA2 0.495 4.455 3.960 -0.000 0.000 0.244 243 G HA3 0.495 4.455 3.960 -0.000 0.000 0.244 243 G C -0.505 173.981 174.900 -0.691 0.000 1.226 243 G CA -0.602 44.055 45.100 -0.738 0.000 0.860 243 G HN 0.601 nan 8.290 nan 0.000 0.583 244 R N -0.858 119.095 120.500 -0.911 0.000 2.603 244 R HA 0.540 4.879 4.340 -0.000 0.000 0.280 244 R C -1.109 175.021 176.300 -0.284 0.000 1.185 244 R CA -0.748 55.096 56.100 -0.427 0.000 1.039 244 R CB 0.862 31.011 30.300 -0.253 0.000 1.247 244 R HN 0.726 nan 8.270 nan 0.000 0.413 245 A N 3.503 126.229 122.820 -0.156 0.000 2.294 245 A HA 0.353 4.673 4.320 -0.000 0.000 0.316 245 A C -0.276 177.292 177.584 -0.028 0.000 1.359 245 A CA -0.591 51.404 52.037 -0.070 0.000 0.956 245 A CB 0.354 19.320 19.000 -0.057 0.000 1.155 245 A HN 0.750 nan 8.150 nan 0.000 0.544 246 D N 0.000 120.406 120.400 0.010 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 54.014 54.000 0.024 0.000 0.868 246 D CB 0.000 40.829 40.800 0.048 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683