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 2awb_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKCKPTSPGR RHVVKVVNPE LHKGKPFAPL LEKNSKSGGR NNNGRITTRH DATA SEQUENCE IGGGHKQAYR IVDFKRNKDG IPAVVERLEY DPNRSANIAL VLYKDGERRY DATA SEQUENCE ILAPKGLKAG DQIQSGVDAA IKPGNTLPMR NIPVGSTVHN VEMKPGKGGQ DATA SEQUENCE LARSAGTYVQ IVARDGAYVT LRLRSGEMRK VEADCRATLG EVGNAEHMLR DATA SEQUENCE VLGKAGAARW RGVRPTVRGT AMNPVDHPHG GGEGRNFGKH PVTPWGVQTK DATA SEQUENCE GKKTRSNKRT DKFIVRR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.091 176.094 -0.006 0.000 1.182 3 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 K N -0.581 119.815 120.400 -0.008 0.000 2.353 4 K HA 0.256 4.576 4.320 0.000 0.000 0.168 4 K C 0.146 176.742 176.600 -0.006 0.000 1.921 4 K CA 0.361 56.644 56.287 -0.007 0.000 1.081 4 K CB 0.266 32.761 32.500 -0.008 0.000 1.821 4 K HN 0.684 nan 8.250 nan 0.000 0.527 5 C N 1.325 120.619 119.300 -0.009 0.000 2.768 5 C HA 0.616 5.076 4.460 0.000 0.000 0.411 5 C C -0.447 174.541 174.990 -0.004 0.000 1.793 5 C CA -1.225 57.788 59.018 -0.007 0.000 1.747 5 C CB 0.978 28.711 27.740 -0.012 0.000 2.128 5 C HN 0.081 nan 8.230 nan 0.000 0.472 6 K N 2.044 122.444 120.400 -0.000 0.000 2.249 6 K HA 0.469 4.789 4.320 0.000 0.000 0.280 6 K C -1.745 174.858 176.600 0.005 0.000 1.033 6 K CA -0.330 55.960 56.287 0.006 0.000 0.946 6 K CB 0.510 33.017 32.500 0.012 0.000 1.005 6 K HN 0.670 nan 8.250 nan 0.000 0.469 7 P HA 0.311 nan 4.420 nan 0.000 0.346 7 P C -0.761 176.542 177.300 0.006 0.000 1.263 7 P CA -0.500 62.607 63.100 0.011 0.000 0.777 7 P CB 0.336 32.049 31.700 0.022 0.000 1.541 8 T N 0.546 115.105 114.554 0.009 0.000 2.737 8 T HA 0.244 4.594 4.350 0.000 0.000 0.296 8 T C 0.469 175.174 174.700 0.008 0.000 0.922 8 T CA -0.110 61.994 62.100 0.008 0.000 1.079 8 T CB -0.134 68.740 68.868 0.009 0.000 0.892 8 T HN 0.398 nan 8.240 nan 0.000 0.514 9 S N 4.868 120.572 115.700 0.006 0.000 2.439 9 S HA 0.343 4.813 4.470 0.000 0.000 0.282 9 S C -2.129 172.477 174.600 0.010 0.000 1.170 9 S CA -1.503 56.701 58.200 0.007 0.000 1.054 9 S CB -0.187 63.015 63.200 0.004 0.000 0.956 9 S HN 0.357 nan 8.310 nan 0.000 0.490 10 P HA 0.102 nan 4.420 nan 0.000 0.269 10 P C 0.729 178.036 177.300 0.013 0.000 1.200 10 P CA 0.223 63.330 63.100 0.010 0.000 0.779 10 P CB 0.334 32.038 31.700 0.007 0.000 0.841 11 G N 1.030 109.840 108.800 0.016 0.000 3.324 11 G HA2 0.037 3.997 3.960 0.000 0.000 0.251 11 G HA3 0.037 3.997 3.960 0.000 0.000 0.251 11 G C -0.101 174.812 174.900 0.021 0.000 1.072 11 G CA -0.145 44.972 45.100 0.028 0.000 0.787 11 G HN 0.451 nan 8.290 nan 0.000 0.537 12 R N -0.215 120.281 120.500 -0.006 0.000 1.972 12 R HA -0.161 4.179 4.340 0.000 0.000 0.357 12 R C -0.084 176.188 176.300 -0.047 0.000 1.200 12 R CA 0.143 56.214 56.100 -0.047 0.000 1.089 12 R CB -0.597 29.646 30.300 -0.095 0.000 3.139 12 R HN 0.483 nan 8.270 nan 0.000 0.492 13 R N 4.298 124.786 120.500 -0.020 0.000 2.435 13 R HA 0.031 4.371 4.340 0.000 0.000 0.325 13 R C 0.090 176.397 176.300 0.012 0.000 1.149 13 R CA 0.083 56.195 56.100 0.019 0.000 0.995 13 R CB 0.029 30.341 30.300 0.019 0.000 1.008 13 R HN 0.310 nan 8.270 nan 0.000 0.470 14 H N 3.332 122.405 119.070 0.005 0.000 3.237 14 H HA -0.070 4.486 4.556 0.000 0.000 0.270 14 H C 0.467 175.797 175.328 0.003 0.000 0.900 14 H CA 0.865 56.916 56.048 0.004 0.000 1.415 14 H CB 0.871 30.635 29.762 0.004 0.000 1.484 14 H HN 0.397 nan 8.280 nan 0.000 0.540 15 V N 4.386 124.341 119.914 0.068 0.000 3.432 15 V HA 0.010 4.130 4.120 0.000 0.000 0.290 15 V C 0.374 176.489 176.094 0.036 0.000 1.591 15 V CA 0.131 62.459 62.300 0.047 0.000 1.069 15 V CB 0.647 32.483 31.823 0.021 0.000 0.892 15 V HN 0.472 nan 8.190 nan 0.000 0.436 16 V N 0.361 120.295 119.914 0.034 0.000 3.537 16 V HA 0.382 4.502 4.120 0.000 0.000 0.315 16 V C 0.114 176.235 176.094 0.045 0.000 1.541 16 V CA 0.074 62.389 62.300 0.025 0.000 1.160 16 V CB 0.260 32.081 31.823 -0.002 0.000 0.998 16 V HN 0.607 nan 8.190 nan 0.000 0.473 17 K N 0.521 120.992 120.400 0.118 0.000 3.729 17 K HA -0.102 4.218 4.320 0.000 0.000 0.292 17 K C -0.616 176.027 176.600 0.071 0.000 1.118 17 K CA 0.720 57.130 56.287 0.205 0.000 0.885 17 K CB -1.420 31.146 32.500 0.110 0.000 1.391 17 K HN 0.708 nan 8.250 nan 0.000 0.448 18 V N -2.414 117.373 119.914 -0.212 0.000 2.686 18 V HA 0.825 4.945 4.120 0.000 0.000 0.306 18 V C 0.146 175.758 176.094 -0.802 0.000 1.065 18 V CA -1.038 61.048 62.300 -0.357 0.000 0.894 18 V CB 2.257 33.938 31.823 -0.236 0.000 1.004 18 V HN 0.039 nan 8.190 nan 0.000 0.424 19 V N 3.764 123.505 119.914 -0.290 0.000 2.850 19 V HA 0.463 4.583 4.120 0.000 0.000 0.315 19 V C 0.409 176.459 176.094 -0.073 0.000 1.064 19 V CA -0.609 61.620 62.300 -0.119 0.000 0.979 19 V CB 1.957 33.829 31.823 0.081 0.000 1.039 19 V HN 1.250 nan 8.190 nan 0.000 0.452 20 N N 4.664 123.356 118.700 -0.015 0.000 2.283 20 N HA 0.017 4.757 4.740 0.000 0.000 0.236 20 N C -2.000 173.512 175.510 0.002 0.000 1.252 20 N CA -0.473 52.574 53.050 -0.005 0.000 0.856 20 N CB 0.152 38.651 38.487 0.019 0.000 1.099 20 N HN 0.347 nan 8.380 nan 0.000 0.444 21 P HA 0.184 nan 4.420 nan 0.000 0.204 21 P C -0.898 176.417 177.300 0.025 0.000 1.079 21 P CA 0.520 63.628 63.100 0.013 0.000 0.961 21 P CB 0.357 32.060 31.700 0.006 0.000 0.785 22 E N -0.503 119.711 120.200 0.023 0.000 6.122 22 E HA -0.037 4.313 4.350 0.000 0.000 0.189 22 E C -0.736 175.883 176.600 0.031 0.000 1.091 22 E CA -0.019 56.397 56.400 0.027 0.000 1.400 22 E CB -1.983 27.740 29.700 0.038 0.000 0.966 22 E HN 0.164 nan 8.360 nan 0.000 0.345 23 L N 0.236 121.477 121.223 0.030 0.000 2.416 23 L HA 0.782 5.122 4.340 0.000 0.000 0.262 23 L C 1.231 178.142 176.870 0.069 0.000 1.093 23 L CA -0.262 54.611 54.840 0.053 0.000 0.801 23 L CB 0.804 42.891 42.059 0.046 0.000 1.191 23 L HN 0.359 nan 8.230 nan 0.000 0.459 24 H N 0.134 119.240 119.070 0.060 0.000 2.415 24 H HA 0.391 4.947 4.556 0.000 0.000 0.320 24 H C 0.676 176.038 175.328 0.055 0.000 1.253 24 H CA 1.081 57.175 56.048 0.076 0.000 1.883 24 H CB 0.823 30.642 29.762 0.095 0.000 1.527 24 H HN 0.741 nan 8.280 nan 0.000 0.633 25 K N -1.627 118.936 120.400 0.271 0.000 3.130 25 K HA 0.282 4.602 4.320 0.000 0.000 0.201 25 K C -0.342 176.291 176.600 0.054 0.000 1.981 25 K CA 0.802 57.166 56.287 0.127 0.000 1.473 25 K CB 1.002 33.566 32.500 0.107 0.000 2.283 25 K HN 0.657 nan 8.250 nan 0.000 0.609 26 G N 0.143 108.951 108.800 0.013 0.000 2.316 26 G HA2 0.402 4.362 3.960 0.000 0.000 0.296 26 G HA3 0.402 4.362 3.960 0.000 0.000 0.296 26 G C -1.578 173.303 174.900 -0.031 0.000 1.399 26 G CA -0.553 44.547 45.100 0.000 0.000 0.833 26 G HN -0.062 nan 8.290 nan 0.000 0.565 27 K N 0.180 120.591 120.400 0.018 0.000 2.895 27 K HA 0.360 4.680 4.320 0.000 0.000 0.200 27 K C -2.442 174.179 176.600 0.035 0.000 1.133 27 K CA -1.129 55.193 56.287 0.059 0.000 1.060 27 K CB 1.658 34.270 32.500 0.187 0.000 0.735 27 K HN 0.228 nan 8.250 nan 0.000 0.451 28 P HA -0.210 nan 4.420 nan 0.000 0.025 28 P C -1.526 175.577 177.300 -0.328 0.000 0.500 28 P CA 1.383 64.375 63.100 -0.180 0.000 1.034 28 P CB -0.644 30.919 31.700 -0.229 0.000 1.864 29 F N -4.146 115.815 119.950 0.018 0.000 2.556 29 F HA 0.281 4.808 4.527 0.000 0.000 0.271 29 F C 0.323 176.142 175.800 0.032 0.000 0.859 29 F CA -1.385 56.630 58.000 0.025 0.000 0.993 29 F CB -1.065 37.956 39.000 0.036 0.000 1.336 29 F HN -0.078 nan 8.300 nan 0.000 0.672 30 A N 1.381 124.320 122.820 0.199 0.000 2.119 30 A HA 0.441 4.761 4.320 0.000 0.000 0.217 30 A C -1.812 175.795 177.584 0.039 0.000 1.153 30 A CA 1.180 53.268 52.037 0.085 0.000 0.692 30 A CB -0.988 18.024 19.000 0.022 0.000 0.799 30 A HN 0.566 nan 8.150 nan 0.000 0.458 31 P HA 0.478 nan 4.420 nan 0.000 0.308 31 P C 0.188 177.401 177.300 -0.145 0.000 1.694 31 P CA -0.685 62.371 63.100 -0.073 0.000 1.342 31 P CB 1.274 32.918 31.700 -0.093 0.000 1.227 32 L N 1.562 122.775 121.223 -0.017 0.000 5.747 32 L HA -0.295 4.045 4.340 0.000 0.000 0.053 32 L C -0.196 176.587 176.870 -0.145 0.000 2.145 32 L CA 1.258 56.136 54.840 0.063 0.000 1.809 32 L CB -1.667 40.584 42.059 0.320 0.000 2.595 32 L HN 0.472 nan 8.230 nan 0.000 0.922 33 L N -1.964 119.266 121.223 0.013 0.000 2.550 33 L HA 0.155 4.495 4.340 0.000 0.000 0.272 33 L C -0.084 176.805 176.870 0.031 0.000 0.756 33 L CA 0.276 55.100 54.840 -0.026 0.000 1.163 33 L CB 0.765 42.795 42.059 -0.048 0.000 1.645 33 L HN 0.934 nan 8.230 nan 0.000 0.349 34 E N -0.163 120.056 120.200 0.032 0.000 2.481 34 E HA 0.148 4.498 4.350 0.000 0.000 0.198 34 E C -0.343 176.288 176.600 0.052 0.000 1.027 34 E CA 0.234 56.655 56.400 0.035 0.000 0.900 34 E CB 0.063 29.774 29.700 0.018 0.000 0.993 34 E HN 0.231 nan 8.360 nan 0.000 0.482 35 K N 2.413 122.863 120.400 0.084 0.000 2.360 35 K HA 0.276 4.596 4.320 0.000 0.000 0.235 35 K C -0.881 175.769 176.600 0.083 0.000 1.077 35 K CA -0.513 55.825 56.287 0.084 0.000 1.035 35 K CB -0.013 32.546 32.500 0.099 0.000 1.623 35 K HN 0.196 nan 8.250 nan 0.000 0.462 36 N N -0.775 117.956 118.700 0.052 0.000 2.555 36 N HA 0.178 4.918 4.740 0.000 0.000 0.265 36 N C -1.039 174.490 175.510 0.031 0.000 1.135 36 N CA -0.666 52.398 53.050 0.025 0.000 0.925 36 N CB 1.281 39.800 38.487 0.053 0.000 1.662 36 N HN -0.060 nan 8.380 nan 0.000 0.489 37 S N 0.308 116.018 115.700 0.016 0.000 2.719 37 S HA 0.369 4.839 4.470 0.000 0.000 0.285 37 S C 1.306 175.926 174.600 0.033 0.000 1.137 37 S CA -0.441 57.772 58.200 0.021 0.000 1.012 37 S CB 1.258 64.464 63.200 0.010 0.000 1.134 37 S HN 0.770 nan 8.310 nan 0.000 0.544 38 K N 0.515 120.931 120.400 0.027 0.000 2.168 38 K HA 0.228 4.548 4.320 0.000 0.000 0.201 38 K C 0.078 176.694 176.600 0.028 0.000 1.049 38 K CA 0.860 57.166 56.287 0.032 0.000 0.974 38 K CB -0.429 32.085 32.500 0.023 0.000 0.792 38 K HN 0.727 nan 8.250 nan 0.000 0.463 39 S N -0.311 115.399 115.700 0.017 0.000 3.312 39 S HA -0.084 4.386 4.470 0.000 0.000 0.667 39 S C 0.362 174.968 174.600 0.011 0.000 0.777 39 S CA -0.280 57.926 58.200 0.011 0.000 1.365 39 S CB -2.053 61.152 63.200 0.008 0.000 1.146 39 S HN 0.816 nan 8.310 nan 0.000 0.726 40 G N 2.538 111.341 108.800 0.006 0.000 2.716 40 G HA2 0.602 4.562 3.960 0.000 0.000 0.251 40 G HA3 0.602 4.562 3.960 0.000 0.000 0.251 40 G C 0.523 175.423 174.900 -0.001 0.000 1.224 40 G CA -0.392 44.711 45.100 0.005 0.000 0.891 40 G HN 2.038 nan 8.290 nan 0.000 0.561 41 G N -0.020 108.777 108.800 -0.006 0.000 2.704 41 G HA2 0.565 4.525 3.960 0.000 0.000 0.279 41 G HA3 0.565 4.525 3.960 0.000 0.000 0.279 41 G C -0.476 174.405 174.900 -0.031 0.000 1.510 41 G CA -0.550 44.538 45.100 -0.018 0.000 1.144 41 G HN 0.505 nan 8.290 nan 0.000 0.564 42 R N 0.742 121.222 120.500 -0.033 0.000 2.950 42 R HA 0.526 4.866 4.340 0.000 0.000 0.253 42 R C -1.098 175.177 176.300 -0.042 0.000 1.168 42 R CA -0.972 55.106 56.100 -0.037 0.000 1.014 42 R CB 2.177 32.463 30.300 -0.024 0.000 1.228 42 R HN 0.471 nan 8.270 nan 0.000 0.487 43 N N 1.194 119.872 118.700 -0.037 0.000 2.651 43 N HA 0.192 4.932 4.740 0.000 0.000 0.277 43 N C -1.789 173.711 175.510 -0.016 0.000 1.787 43 N CA -0.150 52.882 53.050 -0.031 0.000 0.818 43 N CB 0.024 38.487 38.487 -0.040 0.000 1.316 43 N HN 0.518 nan 8.380 nan 0.000 0.503 44 N N -0.340 118.351 118.700 -0.015 0.000 2.710 44 N HA 0.282 5.022 4.740 0.000 0.000 0.257 44 N C -1.345 174.157 175.510 -0.013 0.000 1.327 44 N CA -0.667 52.377 53.050 -0.011 0.000 0.861 44 N CB 0.944 39.425 38.487 -0.010 0.000 1.532 44 N HN 0.330 nan 8.380 nan 0.000 0.499 45 N N -0.183 118.509 118.700 -0.013 0.000 2.806 45 N HA 0.344 5.084 4.740 0.000 0.000 0.315 45 N C 0.147 175.649 175.510 -0.014 0.000 1.738 45 N CA -0.430 52.611 53.050 -0.015 0.000 0.993 45 N CB 0.685 39.162 38.487 -0.017 0.000 1.324 45 N HN 0.719 nan 8.380 nan 0.000 0.493 46 G N 0.603 109.396 108.800 -0.012 0.000 2.366 46 G HA2 -0.305 3.655 3.960 0.000 0.000 0.299 46 G HA3 -0.305 3.655 3.960 0.000 0.000 0.299 46 G C 0.268 175.162 174.900 -0.010 0.000 1.020 46 G CA 0.639 45.733 45.100 -0.010 0.000 1.026 46 G HN 0.642 nan 8.290 nan 0.000 0.512 47 R N -1.940 118.553 120.500 -0.010 0.000 3.977 47 R HA 0.060 4.400 4.340 0.000 0.000 0.093 47 R C 0.498 176.791 176.300 -0.011 0.000 0.611 47 R CA 0.178 56.271 56.100 -0.011 0.000 0.434 47 R CB -0.420 29.872 30.300 -0.014 0.000 1.155 47 R HN 0.245 nan 8.270 nan 0.000 0.329 48 I N 1.855 122.417 120.570 -0.014 0.000 3.468 48 I HA 0.185 4.355 4.170 0.000 0.000 0.299 48 I C 1.869 177.980 176.117 -0.011 0.000 1.141 48 I CA 0.149 61.440 61.300 -0.014 0.000 0.950 48 I CB 0.109 38.097 38.000 -0.020 0.000 1.522 48 I HN 0.592 nan 8.210 nan 0.000 0.699 49 T N 0.927 115.476 114.554 -0.008 0.000 2.458 49 T HA -0.101 4.249 4.350 0.000 0.000 0.220 49 T C 0.350 175.054 174.700 0.008 0.000 1.428 49 T CA 1.194 63.296 62.100 0.004 0.000 1.487 49 T CB -0.410 68.464 68.868 0.010 0.000 0.919 49 T HN 0.779 nan 8.240 nan 0.000 0.379 50 T N 0.677 115.242 114.554 0.017 0.000 0.541 50 T HA -0.007 4.343 4.350 0.000 0.000 0.774 50 T C -0.222 174.512 174.700 0.057 0.000 0.992 50 T CA 0.166 62.280 62.100 0.023 0.000 4.077 50 T CB -0.381 68.485 68.868 -0.003 0.000 2.303 50 T HN 1.129 nan 8.240 nan 0.000 0.398 51 R N 0.432 120.973 120.500 0.069 0.000 3.266 51 R HA -0.228 4.112 4.340 0.000 0.000 0.245 51 R C 0.339 176.672 176.300 0.054 0.000 0.941 51 R CA 1.770 57.898 56.100 0.047 0.000 0.638 51 R CB -2.487 27.811 30.300 -0.004 0.000 1.019 51 R HN 1.143 nan 8.270 nan 0.000 0.462 52 H N 0.710 119.771 119.070 -0.015 0.000 3.115 52 H HA 0.255 4.811 4.556 0.000 0.000 0.324 52 H C 0.628 175.955 175.328 -0.001 0.000 1.007 52 H CA 0.475 56.520 56.048 -0.006 0.000 1.385 52 H CB 0.306 30.072 29.762 0.006 0.000 1.351 52 H HN 0.441 nan 8.280 nan 0.000 0.592 53 I N 1.084 121.655 120.570 0.001 0.000 7.056 53 I HA -0.020 4.150 4.170 0.000 0.000 0.177 53 I C 0.272 176.339 176.117 -0.084 0.000 1.834 53 I CA 1.166 62.430 61.300 -0.060 0.000 2.037 53 I CB -0.898 37.027 38.000 -0.124 0.000 3.588 53 I HN 1.257 nan 8.210 nan 0.000 0.169 54 G N 3.588 112.322 108.800 -0.109 0.000 2.046 54 G HA2 0.588 4.548 3.960 0.000 0.000 0.180 54 G HA3 0.588 4.548 3.960 0.000 0.000 0.180 54 G C -0.124 174.666 174.900 -0.183 0.000 1.990 54 G CA -0.245 44.770 45.100 -0.141 0.000 0.997 54 G HN 1.316 nan 8.290 nan 0.000 0.592 55 G N 0.205 108.824 108.800 -0.301 0.000 2.553 55 G HA2 0.702 4.662 3.960 0.000 0.000 0.190 55 G HA3 0.702 4.662 3.960 0.000 0.000 0.190 55 G C 1.402 176.030 174.900 -0.453 0.000 1.217 55 G CA 1.625 46.510 45.100 -0.358 0.000 0.654 55 G HN 2.240 nan 8.290 nan 0.000 0.727 56 G N -0.047 108.349 108.800 -0.673 0.000 2.549 56 G HA2 -0.126 3.834 3.960 0.000 0.000 0.338 56 G HA3 -0.126 3.834 3.960 0.000 0.000 0.338 56 G C -0.067 174.625 174.900 -0.346 0.000 1.342 56 G CA 0.900 45.663 45.100 -0.561 0.000 0.935 56 G HN 1.092 nan 8.290 nan 0.000 0.534 57 H N -1.006 117.978 119.070 -0.143 0.000 2.950 57 H HA 0.460 5.016 4.556 0.000 0.000 0.307 57 H C -0.227 175.086 175.328 -0.025 0.000 1.403 57 H CA -0.243 55.772 56.048 -0.055 0.000 1.145 57 H CB 1.551 31.311 29.762 -0.005 0.000 1.844 57 H HN 1.275 nan 8.280 nan 0.000 0.515 58 K N 1.492 122.032 120.400 0.234 0.000 6.958 58 K HA -0.212 4.108 4.320 0.000 0.000 0.740 58 K C -1.042 175.604 176.600 0.077 0.000 2.386 58 K CA 0.893 57.240 56.287 0.101 0.000 1.731 58 K CB -0.435 32.095 32.500 0.050 0.000 1.907 58 K HN 0.587 nan 8.250 nan 0.000 0.304 59 Q N 2.285 122.124 119.800 0.065 0.000 2.078 59 Q HA 0.570 4.910 4.340 0.000 0.000 0.183 59 Q C 0.985 177.031 176.000 0.077 0.000 0.636 59 Q CA 0.224 56.065 55.803 0.063 0.000 0.587 59 Q CB -0.725 28.039 28.738 0.044 0.000 2.225 59 Q HN 1.431 nan 8.270 nan 0.000 0.274 60 A N 0.747 123.608 122.820 0.068 0.000 6.182 60 A HA -0.278 4.042 4.320 0.000 0.000 0.285 60 A C -0.299 177.387 177.584 0.170 0.000 1.979 60 A CA 1.047 53.133 52.037 0.082 0.000 0.740 60 A CB -1.960 17.071 19.000 0.052 0.000 1.172 60 A HN 0.895 nan 8.150 nan 0.000 0.388 61 Y N -1.031 119.258 120.300 -0.019 0.000 2.903 61 Y HA -0.135 4.415 4.550 -0.000 0.000 0.119 61 Y C 1.146 177.010 175.900 -0.061 0.000 1.882 61 Y CA 1.115 59.192 58.100 -0.039 0.000 1.019 61 Y CB -0.877 37.570 38.460 -0.022 0.000 1.646 61 Y HN 0.816 nan 8.280 nan 0.000 0.329 62 R N 3.144 123.639 120.500 -0.009 0.000 2.046 62 R HA 0.255 4.595 4.340 0.000 0.000 0.223 62 R C 0.915 177.065 176.300 -0.250 0.000 1.179 62 R CA 1.705 57.747 56.100 -0.097 0.000 0.952 62 R CB -0.236 30.039 30.300 -0.043 0.000 0.843 62 R HN 0.794 nan 8.270 nan 0.000 0.439 63 I N -0.979 119.429 120.570 -0.270 0.000 9.216 63 I HA -0.343 3.827 4.170 0.000 0.000 0.126 63 I C 0.110 176.057 176.117 -0.283 0.000 1.867 63 I CA 0.725 61.779 61.300 -0.410 0.000 2.042 63 I CB -0.702 36.805 38.000 -0.822 0.000 3.973 63 I HN 0.220 nan 8.210 nan 0.000 0.171 64 V N -1.730 118.033 119.914 -0.252 0.000 3.784 64 V HA 0.607 4.727 4.120 0.000 0.000 0.316 64 V C -0.201 175.732 176.094 -0.269 0.000 1.660 64 V CA 0.171 62.353 62.300 -0.196 0.000 0.907 64 V CB 0.902 32.687 31.823 -0.063 0.000 1.022 64 V HN 1.307 nan 8.190 nan 0.000 0.480 65 D N -0.604 119.688 120.400 -0.181 0.000 10.532 65 D HA -0.154 4.486 4.640 0.000 0.000 0.323 65 D C -1.641 174.409 176.300 -0.417 0.000 3.008 65 D CA 1.040 54.947 54.000 -0.155 0.000 2.668 65 D CB -0.363 40.406 40.800 -0.052 0.000 1.147 65 D HN 0.497 nan 8.370 nan 0.000 0.894 66 F N 2.019 121.975 119.950 0.011 0.000 3.585 66 F HA 0.362 4.889 4.527 -0.000 0.000 0.307 66 F C 1.666 177.468 175.800 0.003 0.000 1.405 66 F CA 0.180 58.179 58.000 -0.002 0.000 0.986 66 F CB -0.193 38.796 39.000 -0.019 0.000 1.695 66 F HN 0.477 nan 8.300 nan 0.000 0.470 67 K N 0.455 121.014 120.400 0.264 0.000 10.999 67 K HA -0.351 3.969 4.320 0.000 0.000 0.527 67 K C -0.307 176.349 176.600 0.094 0.000 0.419 67 K CA 2.223 58.585 56.287 0.124 0.000 1.889 67 K CB -0.897 31.656 32.500 0.088 0.000 0.812 67 K HN 0.555 nan 8.250 nan 0.000 1.235 68 R N -0.210 120.338 120.500 0.079 0.000 3.056 68 R HA -0.125 4.215 4.340 0.000 0.000 0.264 68 R C -0.252 176.065 176.300 0.028 0.000 1.005 68 R CA 0.658 56.795 56.100 0.062 0.000 0.665 68 R CB -2.128 28.226 30.300 0.089 0.000 1.296 68 R HN 0.516 nan 8.270 nan 0.000 0.404 69 N N 1.086 119.788 118.700 0.004 0.000 2.396 69 N HA -0.051 4.689 4.740 0.000 0.000 0.180 69 N C 0.586 176.068 175.510 -0.046 0.000 1.028 69 N CA 0.782 53.824 53.050 -0.014 0.000 0.893 69 N CB 0.182 38.660 38.487 -0.015 0.000 0.967 69 N HN 0.247 nan 8.380 nan 0.000 0.440 70 K N 1.603 121.947 120.400 -0.093 0.000 2.163 70 K HA -0.037 4.283 4.320 0.000 0.000 0.267 70 K C -0.892 175.641 176.600 -0.113 0.000 1.098 70 K CA 0.147 56.320 56.287 -0.189 0.000 1.062 70 K CB -0.121 32.110 32.500 -0.448 0.000 1.033 70 K HN 0.144 nan 8.250 nan 0.000 0.396 71 D N 1.988 122.349 120.400 -0.065 0.000 2.388 71 D HA 0.134 4.774 4.640 0.000 0.000 0.254 71 D C 0.289 176.587 176.300 -0.003 0.000 1.111 71 D CA -0.045 53.945 54.000 -0.016 0.000 0.993 71 D CB 1.104 41.898 40.800 -0.010 0.000 1.118 71 D HN 0.657 nan 8.370 nan 0.000 0.502 72 G N 0.695 109.508 108.800 0.022 0.000 2.158 72 G HA2 -0.176 3.784 3.960 0.000 0.000 0.257 72 G HA3 -0.176 3.784 3.960 0.000 0.000 0.257 72 G C 0.009 174.931 174.900 0.037 0.000 0.811 72 G CA 0.712 45.829 45.100 0.029 0.000 1.178 72 G HN 0.395 nan 8.290 nan 0.000 0.389 73 I N 0.985 121.602 120.570 0.077 0.000 2.686 73 I HA 0.154 4.324 4.170 0.000 0.000 0.280 73 I C -2.559 173.710 176.117 0.253 0.000 1.322 73 I CA -1.776 59.593 61.300 0.116 0.000 1.107 73 I CB 2.643 40.672 38.000 0.048 0.000 1.366 73 I HN -0.005 nan 8.210 nan 0.000 0.443 74 P HA 0.385 nan 4.420 nan 0.000 0.272 74 P C -0.833 176.458 177.300 -0.015 0.000 1.230 74 P CA -0.225 62.933 63.100 0.097 0.000 0.788 74 P CB 0.894 32.614 31.700 0.034 0.000 0.949 75 A N 1.250 123.935 122.820 -0.225 0.000 2.423 75 A HA 0.729 5.049 4.320 0.000 0.000 0.304 75 A C -1.262 176.172 177.584 -0.251 0.000 1.104 75 A CA -0.617 51.123 52.037 -0.495 0.000 0.757 75 A CB 1.269 19.744 19.000 -0.874 0.000 1.313 75 A HN 0.300 nan 8.150 nan 0.000 0.423 76 V N 0.861 120.638 119.914 -0.229 0.000 2.588 76 V HA 0.413 4.534 4.120 0.000 0.000 0.304 76 V C -0.461 175.552 176.094 -0.134 0.000 1.042 76 V CA -0.646 61.572 62.300 -0.137 0.000 0.877 76 V CB 1.778 33.543 31.823 -0.097 0.000 0.996 76 V HN 0.668 nan 8.190 nan 0.000 0.425 77 V N 4.116 123.971 119.914 -0.098 0.000 2.372 77 V HA 0.222 4.342 4.120 0.000 0.000 0.261 77 V C 1.295 177.346 176.094 -0.073 0.000 1.055 77 V CA -0.178 62.075 62.300 -0.079 0.000 0.930 77 V CB 0.291 32.083 31.823 -0.051 0.000 1.031 77 V HN 0.993 nan 8.190 nan 0.000 0.479 78 E N 3.287 123.444 120.200 -0.070 0.000 2.077 78 E HA -0.081 4.269 4.350 0.000 0.000 0.193 78 E C 0.894 177.405 176.600 -0.149 0.000 0.989 78 E CA 0.828 57.175 56.400 -0.090 0.000 0.800 78 E CB 0.248 29.922 29.700 -0.043 0.000 0.746 78 E HN 0.555 nan 8.360 nan 0.000 0.452 79 R N -1.192 119.246 120.500 -0.103 0.000 2.829 79 R HA 0.297 4.637 4.340 0.000 0.000 0.283 79 R C -1.545 174.772 176.300 0.028 0.000 1.013 79 R CA -0.339 55.681 56.100 -0.134 0.000 0.848 79 R CB 0.361 30.399 30.300 -0.435 0.000 1.291 79 R HN -0.070 nan 8.270 nan 0.000 0.496 80 L N 0.725 121.963 121.223 0.025 0.000 2.543 80 L HA 0.593 4.933 4.340 0.000 0.000 0.231 80 L C 0.425 177.433 176.870 0.231 0.000 1.194 80 L CA -0.176 54.721 54.840 0.096 0.000 0.823 80 L CB 0.568 42.632 42.059 0.009 0.000 1.374 80 L HN 0.631 nan 8.230 nan 0.000 0.507 81 E N -2.008 118.338 120.200 0.242 0.000 2.402 81 E HA 0.230 4.580 4.350 0.000 0.000 0.270 81 E C -1.850 174.917 176.600 0.278 0.000 1.131 81 E CA -0.737 55.859 56.400 0.327 0.000 0.884 81 E CB 1.717 31.665 29.700 0.413 0.000 1.564 81 E HN 0.228 nan 8.360 nan 0.000 0.456 82 Y N 0.933 121.324 120.300 0.152 0.000 2.418 82 Y HA 0.457 5.007 4.550 -0.000 0.000 0.327 82 Y C -0.716 175.184 175.900 -0.000 0.000 1.309 82 Y CA -0.060 58.110 58.100 0.117 0.000 1.423 82 Y CB 1.197 39.779 38.460 0.202 0.000 1.423 82 Y HN 0.469 nan 8.280 nan 0.000 0.532 83 D N 1.447 121.484 120.400 -0.605 0.000 2.342 83 D HA 0.204 4.844 4.640 0.000 0.000 0.154 83 D C -2.971 173.003 176.300 -0.544 0.000 1.159 83 D CA -0.707 52.977 54.000 -0.526 0.000 1.206 83 D CB 0.774 41.300 40.800 -0.455 0.000 1.872 83 D HN 0.091 nan 8.370 nan 0.000 0.617 84 P HA 0.171 nan 4.420 nan 0.000 0.270 84 P C 0.608 177.845 177.300 -0.106 0.000 1.221 84 P CA 0.356 63.395 63.100 -0.101 0.000 0.788 84 P CB 0.445 32.217 31.700 0.120 0.000 0.904 85 N N -0.866 117.803 118.700 -0.052 0.000 2.880 85 N HA -0.288 4.452 4.740 0.000 0.000 0.226 85 N C -0.070 175.405 175.510 -0.060 0.000 0.813 85 N CA 2.049 55.073 53.050 -0.044 0.000 1.196 85 N CB -0.756 37.710 38.487 -0.035 0.000 0.976 85 N HN 0.515 nan 8.380 nan 0.000 0.621 86 R N 0.283 120.724 120.500 -0.099 0.000 2.587 86 R HA 0.458 4.798 4.340 0.000 0.000 0.283 86 R C -0.672 175.562 176.300 -0.110 0.000 1.472 86 R CA -0.170 55.882 56.100 -0.080 0.000 1.578 86 R CB 0.579 30.843 30.300 -0.060 0.000 1.130 86 R HN 0.188 nan 8.270 nan 0.000 0.602 87 S N 0.865 116.510 115.700 -0.093 0.000 2.611 87 S HA 0.332 4.802 4.470 0.000 0.000 0.317 87 S C 0.750 175.352 174.600 0.004 0.000 1.208 87 S CA -0.044 58.091 58.200 -0.108 0.000 1.217 87 S CB 0.865 64.032 63.200 -0.056 0.000 1.085 87 S HN 0.837 nan 8.310 nan 0.000 0.529 88 A N 3.328 126.141 122.820 -0.012 0.000 2.441 88 A HA 0.358 4.678 4.320 0.000 0.000 0.209 88 A C 0.358 178.020 177.584 0.130 0.000 1.645 88 A CA -0.244 51.881 52.037 0.147 0.000 1.362 88 A CB -1.194 17.869 19.000 0.106 0.000 1.035 88 A HN 0.892 nan 8.150 nan 0.000 0.487 89 N N -1.466 117.254 118.700 0.032 0.000 1.673 89 N HA -0.246 4.494 4.740 0.000 0.000 0.120 89 N C 0.422 175.936 175.510 0.007 0.000 0.843 89 N CA 1.634 54.719 53.050 0.058 0.000 0.859 89 N CB -0.614 37.989 38.487 0.192 0.000 0.883 89 N HN 0.719 nan 8.380 nan 0.000 0.676 90 I N -1.793 118.810 120.570 0.056 0.000 5.154 90 I HA 0.328 4.498 4.170 0.000 0.000 0.321 90 I C -0.828 175.356 176.117 0.111 0.000 1.120 90 I CA 0.934 62.253 61.300 0.032 0.000 1.524 90 I CB 0.285 38.252 38.000 -0.055 0.000 1.880 90 I HN 1.018 nan 8.210 nan 0.000 0.588 91 A N 0.268 123.179 122.820 0.151 0.000 2.697 91 A HA -0.153 4.167 4.320 0.000 0.000 0.677 91 A C -0.298 177.390 177.584 0.174 0.000 0.304 91 A CA 0.811 52.924 52.037 0.127 0.000 0.117 91 A CB -1.023 18.019 19.000 0.070 0.000 3.916 91 A HN 0.706 nan 8.150 nan 0.000 0.544 92 L N -0.408 120.831 121.223 0.026 0.000 2.932 92 L HA 0.701 5.041 4.340 0.000 0.000 0.168 92 L C 0.763 177.509 176.870 -0.207 0.000 1.125 92 L CA 1.636 56.356 54.840 -0.199 0.000 0.868 92 L CB 0.311 42.287 42.059 -0.139 0.000 1.496 92 L HN 2.377 nan 8.230 nan 0.000 0.519 93 V N 0.775 120.597 119.914 -0.153 0.000 3.447 93 V HA -0.118 4.002 4.120 0.000 0.000 0.494 93 V C -0.995 174.956 176.094 -0.238 0.000 0.682 93 V CA 0.531 62.703 62.300 -0.214 0.000 2.042 93 V CB -0.486 31.181 31.823 -0.259 0.000 2.480 93 V HN 0.580 nan 8.190 nan 0.000 0.505 94 L N 7.022 128.079 121.223 -0.276 0.000 2.409 94 L HA 0.779 5.119 4.340 0.000 0.000 0.272 94 L C -0.919 175.791 176.870 -0.267 0.000 0.980 94 L CA -0.174 54.552 54.840 -0.190 0.000 0.826 94 L CB 1.838 43.841 42.059 -0.093 0.000 1.268 94 L HN 0.510 nan 8.230 nan 0.000 0.407 95 Y N 3.274 123.558 120.300 -0.026 0.000 2.320 95 Y HA 0.390 4.940 4.550 0.000 0.000 0.324 95 Y C 0.569 176.460 175.900 -0.015 0.000 1.190 95 Y CA -0.508 57.581 58.100 -0.019 0.000 1.215 95 Y CB 1.208 39.657 38.460 -0.017 0.000 1.221 95 Y HN 0.417 nan 8.280 nan 0.000 0.486 96 K N 3.780 124.267 120.400 0.144 0.000 2.021 96 K HA 0.022 4.342 4.320 0.000 0.000 0.238 96 K C -0.868 175.778 176.600 0.077 0.000 1.149 96 K CA 0.420 56.755 56.287 0.079 0.000 1.105 96 K CB -0.516 32.017 32.500 0.056 0.000 1.246 96 K HN 0.869 nan 8.250 nan 0.000 0.307 97 D N -0.014 120.428 120.400 0.070 0.000 4.105 97 D HA -0.053 4.587 4.640 0.000 0.000 0.275 97 D C 0.703 177.030 176.300 0.045 0.000 0.570 97 D CA 0.208 54.236 54.000 0.047 0.000 0.729 97 D CB -1.101 39.722 40.800 0.038 0.000 1.675 97 D HN 0.475 nan 8.370 nan 0.000 0.154 98 G N 1.284 110.117 108.800 0.055 0.000 2.160 98 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 98 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 98 G C -0.104 174.827 174.900 0.052 0.000 1.008 98 G CA 0.722 45.848 45.100 0.043 0.000 0.724 98 G HN 0.700 nan 8.290 nan 0.000 0.514 99 E N -0.344 119.911 120.200 0.093 0.000 2.231 99 E HA 0.677 5.027 4.350 0.000 0.000 0.277 99 E C 0.234 176.919 176.600 0.142 0.000 0.999 99 E CA -1.007 55.450 56.400 0.095 0.000 0.827 99 E CB 0.628 30.371 29.700 0.071 0.000 1.101 99 E HN 0.283 nan 8.360 nan 0.000 0.393 100 R N 3.269 123.813 120.500 0.074 0.000 2.422 100 R HA 0.340 4.680 4.340 0.000 0.000 0.307 100 R C -0.057 176.239 176.300 -0.007 0.000 1.004 100 R CA -0.486 55.625 56.100 0.019 0.000 0.882 100 R CB 1.220 31.481 30.300 -0.066 0.000 1.164 100 R HN 0.508 nan 8.270 nan 0.000 0.489 101 R N 1.267 121.794 120.500 0.045 0.000 2.523 101 R HA 0.282 4.622 4.340 0.000 0.000 0.216 101 R C 0.219 176.457 176.300 -0.104 0.000 1.279 101 R CA -0.374 55.749 56.100 0.038 0.000 1.015 101 R CB 0.318 30.711 30.300 0.155 0.000 1.756 101 R HN 0.536 nan 8.270 nan 0.000 0.528 102 Y N -0.709 119.560 120.300 -0.052 0.000 2.435 102 Y HA 0.117 4.667 4.550 0.000 0.000 0.270 102 Y C 0.564 176.395 175.900 -0.115 0.000 1.093 102 Y CA -0.245 57.798 58.100 -0.094 0.000 1.226 102 Y CB 0.721 39.092 38.460 -0.148 0.000 1.289 102 Y HN 0.314 nan 8.280 nan 0.000 0.529 103 I N -0.210 120.369 120.570 0.016 0.000 5.126 103 I HA -0.391 3.779 4.170 0.000 0.000 0.045 103 I C -0.429 175.636 176.117 -0.086 0.000 0.754 103 I CA 0.740 62.018 61.300 -0.036 0.000 0.464 103 I CB -1.313 36.690 38.000 0.005 0.000 0.845 103 I HN 0.016 nan 8.210 nan 0.000 0.160 104 L N 0.842 122.047 121.223 -0.029 0.000 2.811 104 L HA 0.414 4.754 4.340 0.000 0.000 0.251 104 L C 0.027 176.934 176.870 0.061 0.000 0.971 104 L CA -0.236 54.593 54.840 -0.019 0.000 0.990 104 L CB 1.384 43.402 42.059 -0.067 0.000 1.320 104 L HN 0.900 nan 8.230 nan 0.000 0.473 105 A N 5.076 127.950 122.820 0.090 0.000 2.519 105 A HA 0.151 4.471 4.320 0.000 0.000 0.275 105 A C -2.086 175.609 177.584 0.185 0.000 1.082 105 A CA -0.147 51.966 52.037 0.127 0.000 0.841 105 A CB -0.574 18.503 19.000 0.130 0.000 0.984 105 A HN 0.468 nan 8.150 nan 0.000 0.531 106 P HA 0.039 nan 4.420 nan 0.000 0.224 106 P C 1.084 178.466 177.300 0.136 0.000 1.190 106 P CA 0.354 63.605 63.100 0.252 0.000 0.644 106 P CB 0.279 32.099 31.700 0.199 0.000 0.895 107 K N -0.532 119.917 120.400 0.081 0.000 2.522 107 K HA 0.387 4.707 4.320 0.000 0.000 0.258 107 K C 0.700 177.338 176.600 0.064 0.000 0.981 107 K CA -0.276 56.048 56.287 0.061 0.000 1.491 107 K CB -0.864 31.656 32.500 0.034 0.000 2.722 107 K HN 0.259 nan 8.250 nan 0.000 0.934 108 G N 1.294 110.123 108.800 0.047 0.000 2.287 108 G HA2 0.239 4.199 3.960 0.000 0.000 0.235 108 G HA3 0.239 4.199 3.960 0.000 0.000 0.235 108 G C 0.200 175.121 174.900 0.035 0.000 1.258 108 G CA 0.236 45.361 45.100 0.042 0.000 0.884 108 G HN 0.318 nan 8.290 nan 0.000 0.518 109 L N 0.568 121.809 121.223 0.029 0.000 1.612 109 L HA 0.289 4.629 4.340 0.000 0.000 0.080 109 L C 1.346 178.217 176.870 0.002 0.000 1.593 109 L CA 0.435 55.285 54.840 0.017 0.000 1.042 109 L CB -0.725 41.350 42.059 0.027 0.000 2.020 109 L HN 0.693 nan 8.230 nan 0.000 0.430 110 K N -0.136 120.262 120.400 -0.003 0.000 1.979 110 K HA -0.195 4.125 4.320 0.000 0.000 0.143 110 K C 0.216 176.794 176.600 -0.036 0.000 1.185 110 K CA 1.565 57.837 56.287 -0.024 0.000 0.336 110 K CB -1.990 30.497 32.500 -0.023 0.000 0.680 110 K HN 0.628 nan 8.250 nan 0.000 0.783 111 A N 0.821 123.617 122.820 -0.039 0.000 2.445 111 A HA 0.426 4.746 4.320 0.000 0.000 0.242 111 A C 1.571 179.131 177.584 -0.040 0.000 1.075 111 A CA 1.879 53.889 52.037 -0.045 0.000 0.777 111 A CB -0.175 18.800 19.000 -0.043 0.000 1.013 111 A HN 1.452 nan 8.150 nan 0.000 0.493 112 G N 1.496 110.267 108.800 -0.047 0.000 3.284 112 G HA2 -0.365 3.595 3.960 0.000 0.000 0.351 112 G HA3 -0.365 3.595 3.960 0.000 0.000 0.351 112 G C 0.148 175.021 174.900 -0.047 0.000 1.232 112 G CA 0.873 45.946 45.100 -0.045 0.000 1.001 112 G HN 1.821 nan 8.290 nan 0.000 0.639 113 D N -0.061 120.318 120.400 -0.034 0.000 5.581 113 D HA -0.151 4.489 4.640 0.000 0.000 0.244 113 D C 1.143 177.421 176.300 -0.036 0.000 1.377 113 D CA 1.259 55.241 54.000 -0.030 0.000 1.413 113 D CB -0.502 40.282 40.800 -0.026 0.000 0.741 113 D HN 0.788 nan 8.370 nan 0.000 0.393 114 Q N 1.002 120.787 119.800 -0.025 0.000 1.954 114 Q HA -0.188 4.152 4.340 0.000 0.000 0.215 114 Q C 0.791 176.774 176.000 -0.028 0.000 1.026 114 Q CA 1.693 57.484 55.803 -0.021 0.000 0.881 114 Q CB -0.018 28.715 28.738 -0.008 0.000 0.977 114 Q HN 0.727 nan 8.270 nan 0.000 0.416 115 I N 1.301 121.862 120.570 -0.014 0.000 8.240 115 I HA -0.309 3.861 4.170 0.000 0.000 0.126 115 I C -1.078 175.045 176.117 0.010 0.000 1.791 115 I CA 0.404 61.699 61.300 -0.008 0.000 2.143 115 I CB -0.770 37.206 38.000 -0.039 0.000 3.682 115 I HN 0.429 nan 8.210 nan 0.000 0.201 116 Q N 4.080 123.906 119.800 0.042 0.000 2.320 116 Q HA 0.590 4.930 4.340 0.000 0.000 0.272 116 Q C -0.400 175.644 176.000 0.073 0.000 1.023 116 Q CA -0.616 55.234 55.803 0.078 0.000 0.855 116 Q CB 2.362 31.137 28.738 0.062 0.000 1.367 116 Q HN 0.660 nan 8.270 nan 0.000 0.406 117 S N 0.492 116.247 115.700 0.091 0.000 2.713 117 S HA 0.972 5.442 4.470 0.000 0.000 0.277 117 S C 0.411 175.035 174.600 0.041 0.000 1.168 117 S CA 0.164 58.401 58.200 0.063 0.000 0.994 117 S CB 1.425 64.664 63.200 0.065 0.000 1.054 117 S HN 1.280 nan 8.310 nan 0.000 0.555 118 G N -1.043 107.773 108.800 0.027 0.000 2.371 118 G HA2 0.183 4.143 3.960 0.000 0.000 0.663 118 G HA3 0.183 4.143 3.960 0.000 0.000 0.663 118 G C -1.031 173.874 174.900 0.009 0.000 1.311 118 G CA -0.527 44.582 45.100 0.015 0.000 0.985 118 G HN 1.495 nan 8.290 nan 0.000 0.566 119 V N 1.087 121.003 119.914 0.003 0.000 2.649 119 V HA 0.387 4.507 4.120 0.000 0.000 0.292 119 V C 1.012 177.105 176.094 -0.001 0.000 1.055 119 V CA 0.667 62.965 62.300 -0.003 0.000 1.023 119 V CB 1.262 33.081 31.823 -0.007 0.000 0.992 119 V HN 1.023 nan 8.190 nan 0.000 0.480 120 D N 1.575 121.972 120.400 -0.005 0.000 2.782 120 D HA -0.317 4.323 4.640 0.000 0.000 0.231 120 D C 1.404 177.705 176.300 0.001 0.000 1.163 120 D CA 1.009 55.007 54.000 -0.004 0.000 0.680 120 D CB -0.774 40.022 40.800 -0.005 0.000 1.062 120 D HN 0.830 nan 8.370 nan 0.000 0.425 121 A N 0.616 123.439 122.820 0.006 0.000 1.836 121 A HA 0.206 4.526 4.320 0.000 0.000 0.215 121 A C 1.286 178.875 177.584 0.009 0.000 1.214 121 A CA 2.339 54.383 52.037 0.012 0.000 0.636 121 A CB -0.056 18.956 19.000 0.020 0.000 0.847 121 A HN 1.224 nan 8.150 nan 0.000 0.451 122 A N -2.078 120.747 122.820 0.008 0.000 2.475 122 A HA 0.507 4.827 4.320 0.000 0.000 0.300 122 A C -0.854 176.732 177.584 0.002 0.000 1.089 122 A CA -0.686 51.354 52.037 0.004 0.000 0.948 122 A CB -0.090 18.914 19.000 0.006 0.000 1.508 122 A HN 0.325 nan 8.150 nan 0.000 0.385 123 I N 3.113 123.681 120.570 -0.003 0.000 2.664 123 I HA 0.188 4.358 4.170 0.000 0.000 0.284 123 I C 0.994 177.104 176.117 -0.010 0.000 1.154 123 I CA 1.558 62.852 61.300 -0.009 0.000 1.402 123 I CB -0.159 37.832 38.000 -0.014 0.000 1.395 123 I HN 0.870 nan 8.210 nan 0.000 0.545 124 K N 6.130 126.524 120.400 -0.011 0.000 1.741 124 K HA 0.458 4.778 4.320 0.000 0.000 0.304 124 K C -2.598 173.993 176.600 -0.016 0.000 1.040 124 K CA -0.413 55.865 56.287 -0.014 0.000 0.487 124 K CB 0.360 32.856 32.500 -0.006 0.000 3.268 124 K HN 0.206 nan 8.250 nan 0.000 1.149 125 P HA 0.240 nan 4.420 nan 0.000 0.428 125 P C -0.229 177.091 177.300 0.034 0.000 1.401 125 P CA -0.003 63.099 63.100 0.004 0.000 1.695 125 P CB 1.571 33.265 31.700 -0.010 0.000 2.006 126 G N 0.857 109.677 108.800 0.033 0.000 2.558 126 G HA2 0.070 4.030 3.960 0.000 0.000 0.218 126 G HA3 0.070 4.030 3.960 0.000 0.000 0.218 126 G C 0.220 175.154 174.900 0.056 0.000 1.567 126 G CA 0.343 45.465 45.100 0.037 0.000 0.950 126 G HN 0.377 nan 8.290 nan 0.000 0.517 127 N N -1.617 117.116 118.700 0.054 0.000 2.619 127 N HA 0.448 5.188 4.740 0.000 0.000 0.294 127 N C 0.006 175.557 175.510 0.068 0.000 1.279 127 N CA -0.542 52.549 53.050 0.068 0.000 0.867 127 N CB 1.466 39.997 38.487 0.073 0.000 1.329 127 N HN 0.267 nan 8.380 nan 0.000 0.557 128 T N 0.431 115.027 114.554 0.071 0.000 2.663 128 T HA 0.274 4.624 4.350 0.000 0.000 0.325 128 T C -0.256 174.470 174.700 0.044 0.000 1.059 128 T CA 0.136 62.273 62.100 0.062 0.000 1.039 128 T CB 0.072 68.977 68.868 0.062 0.000 0.996 128 T HN 0.341 nan 8.240 nan 0.000 0.539 129 L N 1.039 122.281 121.223 0.031 0.000 3.481 129 L HA 0.261 4.601 4.340 0.000 0.000 0.267 129 L C -2.798 174.075 176.870 0.004 0.000 0.972 129 L CA -1.674 53.175 54.840 0.016 0.000 1.150 129 L CB 2.329 44.396 42.059 0.012 0.000 1.902 129 L HN 0.438 nan 8.230 nan 0.000 0.561 130 P HA 0.052 nan 4.420 nan 0.000 0.260 130 P C 0.919 178.202 177.300 -0.028 0.000 1.172 130 P CA 0.079 63.169 63.100 -0.017 0.000 0.760 130 P CB 0.443 32.130 31.700 -0.023 0.000 0.773 131 M N 2.713 122.294 119.600 -0.032 0.000 2.260 131 M HA -0.207 4.273 4.480 0.000 0.000 0.261 131 M C 1.712 177.972 176.300 -0.067 0.000 1.066 131 M CA 1.793 57.068 55.300 -0.041 0.000 1.082 131 M CB -0.775 31.802 32.600 -0.039 0.000 1.388 131 M HN 0.436 nan 8.290 nan 0.000 0.419 132 R N 1.345 121.793 120.500 -0.087 0.000 2.261 132 R HA -0.084 4.256 4.340 0.000 0.000 0.236 132 R C -0.083 176.163 176.300 -0.090 0.000 1.141 132 R CA 0.799 56.824 56.100 -0.126 0.000 1.001 132 R CB -0.254 29.968 30.300 -0.131 0.000 0.866 132 R HN 0.580 nan 8.270 nan 0.000 0.468 133 N N 0.329 118.994 118.700 -0.059 0.000 2.727 133 N HA 0.260 5.000 4.740 0.000 0.000 0.252 133 N C -1.051 174.439 175.510 -0.033 0.000 1.283 133 N CA -0.126 52.898 53.050 -0.042 0.000 0.782 133 N CB 1.378 39.846 38.487 -0.031 0.000 1.199 133 N HN -0.018 nan 8.380 nan 0.000 0.520 134 I N 0.946 121.495 120.570 -0.036 0.000 2.627 134 I HA 0.259 4.429 4.170 0.000 0.000 0.288 134 I C -2.307 173.792 176.117 -0.031 0.000 1.202 134 I CA -1.493 59.789 61.300 -0.031 0.000 1.050 134 I CB 3.129 41.110 38.000 -0.031 0.000 1.264 134 I HN -0.024 nan 8.210 nan 0.000 0.429 135 P HA -0.024 nan 4.420 nan 0.000 0.309 135 P C 1.538 178.820 177.300 -0.030 0.000 1.423 135 P CA -0.033 63.051 63.100 -0.026 0.000 0.814 135 P CB 0.170 31.856 31.700 -0.024 0.000 1.900 136 V N -3.197 116.699 119.914 -0.031 0.000 2.428 136 V HA -0.203 3.917 4.120 0.000 0.000 0.255 136 V C 1.706 177.773 176.094 -0.047 0.000 1.080 136 V CA 2.001 64.280 62.300 -0.035 0.000 1.083 136 V CB -2.391 29.409 31.823 -0.037 0.000 0.665 136 V HN 0.768 nan 8.190 nan 0.000 0.461 137 G N 0.543 109.312 108.800 -0.053 0.000 2.244 137 G HA2 -0.395 3.565 3.960 0.000 0.000 0.274 137 G HA3 -0.395 3.565 3.960 0.000 0.000 0.274 137 G C 1.030 175.873 174.900 -0.094 0.000 1.002 137 G CA 1.526 46.586 45.100 -0.066 0.000 0.740 137 G HN 1.656 nan 8.290 nan 0.000 0.516 138 S N -1.219 114.423 115.700 -0.096 0.000 2.595 138 S HA 0.196 4.666 4.470 0.000 0.000 0.235 138 S C 1.060 175.535 174.600 -0.209 0.000 0.974 138 S CA 1.457 59.583 58.200 -0.123 0.000 0.942 138 S CB 0.022 63.168 63.200 -0.091 0.000 0.766 138 S HN 0.712 nan 8.310 nan 0.000 0.536 139 T N 2.192 116.631 114.554 -0.192 0.000 3.732 139 T HA 0.442 4.792 4.350 0.000 0.000 0.234 139 T C -0.332 174.250 174.700 -0.198 0.000 1.146 139 T CA -0.402 61.548 62.100 -0.249 0.000 1.454 139 T CB 0.458 69.218 68.868 -0.179 0.000 0.910 139 T HN 0.397 nan 8.240 nan 0.000 0.640 140 V N -1.236 118.563 119.914 -0.191 0.000 2.612 140 V HA 0.706 4.826 4.120 0.000 0.000 0.301 140 V C 0.082 176.143 176.094 -0.054 0.000 1.046 140 V CA -0.729 61.517 62.300 -0.089 0.000 0.946 140 V CB 1.751 33.543 31.823 -0.051 0.000 1.003 140 V HN 0.377 nan 8.190 nan 0.000 0.459 141 H N 2.710 121.769 119.070 -0.019 0.000 3.447 141 H HA 0.412 4.968 4.556 0.000 0.000 0.179 141 H C 0.497 175.845 175.328 0.034 0.000 1.588 141 H CA -0.085 55.977 56.048 0.024 0.000 1.691 141 H CB 0.631 30.420 29.762 0.045 0.000 1.109 141 H HN 0.926 nan 8.280 nan 0.000 0.929 142 N N 2.088 120.909 118.700 0.201 0.000 2.423 142 N HA 0.008 4.748 4.740 0.000 0.000 0.275 142 N C 0.088 175.621 175.510 0.038 0.000 1.283 142 N CA 0.056 53.140 53.050 0.057 0.000 0.932 142 N CB 0.442 38.904 38.487 -0.041 0.000 1.185 142 N HN 0.079 nan 8.380 nan 0.000 0.483 143 V N 2.074 122.006 119.914 0.030 0.000 3.698 143 V HA 0.207 4.327 4.120 0.000 0.000 0.280 143 V C 0.689 176.773 176.094 -0.016 0.000 0.995 143 V CA -0.476 61.831 62.300 0.012 0.000 1.000 143 V CB 0.136 31.965 31.823 0.010 0.000 1.248 143 V HN 0.629 nan 8.190 nan 0.000 0.429 144 E N -0.084 120.106 120.200 -0.016 0.000 2.244 144 E HA 0.339 4.689 4.350 0.000 0.000 0.260 144 E C 0.492 177.078 176.600 -0.022 0.000 0.884 144 E CA -0.395 55.987 56.400 -0.029 0.000 0.777 144 E CB 1.663 31.352 29.700 -0.020 0.000 1.197 144 E HN 0.524 nan 8.360 nan 0.000 0.416 145 M N 1.131 120.713 119.600 -0.030 0.000 2.346 145 M HA -0.073 4.407 4.480 0.000 0.000 0.263 145 M C 0.431 176.723 176.300 -0.013 0.000 1.064 145 M CA 1.524 56.812 55.300 -0.020 0.000 1.083 145 M CB -0.434 32.151 32.600 -0.025 0.000 1.399 145 M HN 0.178 nan 8.290 nan 0.000 0.435 146 K N 0.968 121.358 120.400 -0.017 0.000 2.482 146 K HA 0.301 4.621 4.320 0.000 0.000 0.251 146 K C -2.417 174.178 176.600 -0.008 0.000 0.936 146 K CA -1.740 54.542 56.287 -0.010 0.000 0.791 146 K CB 2.626 35.119 32.500 -0.012 0.000 1.213 146 K HN -0.214 nan 8.250 nan 0.000 0.428 147 P HA 0.035 nan 4.420 nan 0.000 0.252 147 P C 0.117 177.416 177.300 -0.001 0.000 1.694 147 P CA 0.588 63.687 63.100 -0.001 0.000 1.163 147 P CB 0.271 31.973 31.700 0.002 0.000 1.934 148 G N 2.610 111.409 108.800 -0.003 0.000 3.758 148 G HA2 -0.119 3.841 3.960 0.000 0.000 0.206 148 G HA3 -0.119 3.841 3.960 0.000 0.000 0.206 148 G C 0.878 175.777 174.900 -0.002 0.000 0.946 148 G CA -0.269 44.830 45.100 -0.001 0.000 0.885 148 G HN 0.300 nan 8.290 nan 0.000 0.392 149 K N 0.098 120.491 120.400 -0.012 0.000 1.986 149 K HA 0.413 4.733 4.320 0.000 0.000 0.216 149 K C 1.437 178.023 176.600 -0.024 0.000 1.012 149 K CA 1.447 57.720 56.287 -0.023 0.000 1.025 149 K CB -0.332 32.143 32.500 -0.042 0.000 0.975 149 K HN 0.986 nan 8.250 nan 0.000 0.453 150 G N -0.852 107.911 108.800 -0.062 0.000 2.332 150 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 150 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 150 G C 0.069 174.812 174.900 -0.261 0.000 1.041 150 G CA -0.113 44.941 45.100 -0.077 0.000 0.836 150 G HN 0.606 nan 8.290 nan 0.000 0.530 151 G N -1.714 106.933 108.800 -0.255 0.000 3.223 151 G HA2 0.527 4.487 3.960 0.000 0.000 0.198 151 G HA3 0.527 4.487 3.960 0.000 0.000 0.198 151 G C 0.769 175.520 174.900 -0.249 0.000 1.980 151 G CA 1.524 46.406 45.100 -0.363 0.000 0.828 151 G HN 0.786 nan 8.290 nan 0.000 0.680 152 Q N -1.563 118.142 119.800 -0.159 0.000 1.684 152 Q HA -0.245 4.095 4.340 0.000 0.000 0.314 152 Q C 0.914 176.864 176.000 -0.082 0.000 1.179 152 Q CA 2.015 57.763 55.803 -0.093 0.000 0.952 152 Q CB -1.704 26.997 28.738 -0.062 0.000 2.325 152 Q HN 0.947 nan 8.270 nan 0.000 0.624 153 L N -1.247 119.942 121.223 -0.058 0.000 2.709 153 L HA 0.804 5.144 4.340 0.000 0.000 0.236 153 L C 0.788 177.647 176.870 -0.017 0.000 1.266 153 L CA 0.363 55.192 54.840 -0.019 0.000 0.987 153 L CB 0.761 42.843 42.059 0.039 0.000 1.306 153 L HN 0.434 nan 8.230 nan 0.000 0.467 154 A N 0.664 123.440 122.820 -0.074 0.000 2.247 154 A HA 0.060 4.380 4.320 0.000 0.000 0.205 154 A C 1.479 179.103 177.584 0.066 0.000 1.261 154 A CA 0.174 52.213 52.037 0.003 0.000 0.853 154 A CB -0.374 18.571 19.000 -0.091 0.000 0.793 154 A HN 0.580 nan 8.150 nan 0.000 0.487 155 R N 0.457 120.984 120.500 0.046 0.000 3.782 155 R HA 0.120 4.460 4.340 0.000 0.000 0.291 155 R C 1.246 177.604 176.300 0.098 0.000 1.539 155 R CA 0.574 56.709 56.100 0.057 0.000 1.345 155 R CB -1.109 29.212 30.300 0.035 0.000 1.408 155 R HN 0.465 nan 8.270 nan 0.000 0.654 156 S N 0.085 115.863 115.700 0.129 0.000 2.504 156 S HA -0.172 4.298 4.470 0.000 0.000 0.257 156 S C 1.017 175.737 174.600 0.199 0.000 0.986 156 S CA 0.988 59.331 58.200 0.238 0.000 0.965 156 S CB -0.170 63.155 63.200 0.207 0.000 0.744 156 S HN 0.446 nan 8.310 nan 0.000 0.523 157 A N 0.606 123.507 122.820 0.134 0.000 3.196 157 A HA 0.436 4.756 4.320 0.000 0.000 0.275 157 A C 1.545 179.145 177.584 0.026 0.000 2.036 157 A CA 0.497 52.600 52.037 0.110 0.000 1.503 157 A CB -1.954 17.115 19.000 0.115 0.000 0.918 157 A HN 1.555 nan 8.150 nan 0.000 0.599 158 G N 1.195 109.997 108.800 0.002 0.000 2.155 158 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 158 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 158 G C 0.408 175.199 174.900 -0.181 0.000 0.983 158 G CA 0.750 45.787 45.100 -0.106 0.000 0.676 158 G HN 1.683 nan 8.290 nan 0.000 0.528 159 T N -1.454 113.094 114.554 -0.009 0.000 2.907 159 T HA 0.614 4.964 4.350 0.000 0.000 0.298 159 T C 0.043 174.883 174.700 0.232 0.000 1.017 159 T CA -0.378 61.741 62.100 0.031 0.000 1.118 159 T CB 1.890 70.820 68.868 0.105 0.000 0.948 159 T HN 0.298 nan 8.240 nan 0.000 0.531 160 Y N 0.121 120.423 120.300 0.003 0.000 2.630 160 Y HA 0.566 5.116 4.550 -0.000 0.000 0.337 160 Y C 0.174 176.071 175.900 -0.006 0.000 1.051 160 Y CA -1.545 56.547 58.100 -0.014 0.000 1.121 160 Y CB 2.522 40.962 38.460 -0.033 0.000 1.299 160 Y HN 0.386 nan 8.280 nan 0.000 0.498 161 V N 0.919 120.921 119.914 0.147 0.000 3.823 161 V HA -0.017 4.103 4.120 0.000 0.000 0.594 161 V C -0.300 175.786 176.094 -0.013 0.000 1.832 161 V CA -0.492 61.840 62.300 0.053 0.000 2.447 161 V CB 0.599 32.452 31.823 0.048 0.000 1.172 161 V HN 0.731 nan 8.190 nan 0.000 0.640 162 Q N 1.675 121.451 119.800 -0.039 0.000 2.687 162 Q HA -0.006 4.334 4.340 0.000 0.000 0.341 162 Q C 0.429 176.396 176.000 -0.055 0.000 1.074 162 Q CA 0.727 56.481 55.803 -0.082 0.000 1.115 162 Q CB 0.414 29.112 28.738 -0.066 0.000 0.996 162 Q HN 0.664 nan 8.270 nan 0.000 0.397 163 I N 3.006 123.542 120.570 -0.056 0.000 5.043 163 I HA -0.111 4.059 4.170 0.000 0.000 0.108 163 I C 0.929 177.023 176.117 -0.038 0.000 1.147 163 I CA 0.037 61.313 61.300 -0.040 0.000 1.268 163 I CB 0.062 38.041 38.000 -0.036 0.000 1.313 163 I HN 0.516 nan 8.210 nan 0.000 0.606 164 V N -0.171 119.725 119.914 -0.030 0.000 3.426 164 V HA 0.436 4.556 4.120 0.000 0.000 0.461 164 V C 0.263 176.346 176.094 -0.017 0.000 1.576 164 V CA 0.177 62.464 62.300 -0.021 0.000 1.732 164 V CB -0.374 31.442 31.823 -0.011 0.000 1.199 164 V HN 0.924 nan 8.190 nan 0.000 0.603 165 A N 1.546 124.351 122.820 -0.025 0.000 4.853 165 A HA -0.251 4.069 4.320 0.000 0.000 0.299 165 A C 1.044 178.617 177.584 -0.019 0.000 2.071 165 A CA 1.579 53.602 52.037 -0.023 0.000 0.716 165 A CB -0.989 18.001 19.000 -0.016 0.000 1.237 165 A HN 0.440 nan 8.150 nan 0.000 0.351 166 R N 1.126 121.620 120.500 -0.011 0.000 3.130 166 R HA 0.292 4.632 4.340 0.000 0.000 0.348 166 R C -1.278 175.024 176.300 0.003 0.000 1.241 166 R CA -0.097 55.998 56.100 -0.008 0.000 1.141 166 R CB -0.330 29.968 30.300 -0.004 0.000 1.453 166 R HN 0.598 nan 8.270 nan 0.000 0.590 167 D N 1.074 121.476 120.400 0.003 0.000 2.346 167 D HA 0.084 4.724 4.640 0.000 0.000 0.267 167 D C 1.069 177.388 176.300 0.033 0.000 1.320 167 D CA 0.497 54.508 54.000 0.018 0.000 0.951 167 D CB 0.798 41.607 40.800 0.015 0.000 1.079 167 D HN 0.316 nan 8.370 nan 0.000 0.509 168 G N 1.931 110.764 108.800 0.055 0.000 2.711 168 G HA2 0.305 4.265 3.960 0.000 0.000 0.186 168 G HA3 0.305 4.265 3.960 0.000 0.000 0.186 168 G C 0.979 175.980 174.900 0.170 0.000 1.635 168 G CA 0.411 45.577 45.100 0.109 0.000 1.065 168 G HN 0.868 nan 8.290 nan 0.000 0.545 169 A N -3.597 119.362 122.820 0.231 0.000 4.284 169 A HA -0.199 4.121 4.320 0.000 0.000 0.264 169 A C 1.192 178.961 177.584 0.309 0.000 0.856 169 A CA 2.093 54.234 52.037 0.174 0.000 1.165 169 A CB -1.883 17.173 19.000 0.094 0.000 1.059 169 A HN 1.907 nan 8.150 nan 0.000 0.803 170 Y N -4.179 116.124 120.300 0.004 0.000 4.457 170 Y HA -0.082 4.468 4.550 0.000 0.000 0.240 170 Y C 0.233 176.135 175.900 0.004 0.000 1.133 170 Y CA 1.377 59.479 58.100 0.004 0.000 2.074 170 Y CB -2.300 36.162 38.460 0.004 0.000 1.625 170 Y HN 1.939 nan 8.280 nan 0.000 0.704 171 V N -3.868 116.127 119.914 0.135 0.000 2.871 171 V HA 0.854 4.974 4.120 0.000 0.000 0.283 171 V C -0.280 175.846 176.094 0.053 0.000 1.422 171 V CA -0.210 62.137 62.300 0.077 0.000 0.943 171 V CB 1.634 33.502 31.823 0.074 0.000 1.125 171 V HN 0.110 nan 8.190 nan 0.000 0.440 172 T N 2.290 116.863 114.554 0.031 0.000 2.583 172 T HA 0.663 5.013 4.350 0.000 0.000 0.201 172 T C -0.564 174.139 174.700 0.005 0.000 1.084 172 T CA -0.020 62.092 62.100 0.020 0.000 1.217 172 T CB -0.056 68.821 68.868 0.015 0.000 2.084 172 T HN 1.318 nan 8.240 nan 0.000 0.418 173 L N 0.552 121.770 121.223 -0.008 0.000 0.584 173 L HA -0.107 4.233 4.340 0.000 0.000 0.356 173 L C -0.446 176.402 176.870 -0.037 0.000 0.953 173 L CA -0.027 54.802 54.840 -0.019 0.000 1.223 173 L CB -0.009 42.045 42.059 -0.009 0.000 0.011 173 L HN 0.740 nan 8.230 nan 0.000 0.091 174 R N 2.100 122.574 120.500 -0.043 0.000 3.101 174 R HA 0.437 4.777 4.340 0.000 0.000 0.242 174 R C -0.561 175.715 176.300 -0.041 0.000 1.831 174 R CA -0.634 55.423 56.100 -0.072 0.000 1.321 174 R CB 0.396 30.632 30.300 -0.107 0.000 1.512 174 R HN 0.474 nan 8.270 nan 0.000 0.568 175 L N 1.658 122.866 121.223 -0.025 0.000 2.428 175 L HA 0.095 4.435 4.340 0.000 0.000 0.266 175 L C 1.935 178.806 176.870 0.001 0.000 1.269 175 L CA -0.391 54.450 54.840 0.002 0.000 0.821 175 L CB 0.037 42.098 42.059 0.002 0.000 1.095 175 L HN 0.391 nan 8.230 nan 0.000 0.559 176 R N 0.730 121.242 120.500 0.021 0.000 1.536 176 R HA -0.106 4.234 4.340 0.000 0.000 0.105 176 R C 2.011 178.305 176.300 -0.010 0.000 0.562 176 R CA 1.625 57.733 56.100 0.013 0.000 1.837 176 R CB -0.972 29.332 30.300 0.006 0.000 0.508 176 R HN 0.882 nan 8.270 nan 0.000 0.728 177 S N -0.460 115.236 115.700 -0.007 0.000 2.562 177 S HA 0.022 4.492 4.470 0.000 0.000 0.221 177 S C 1.515 176.117 174.600 0.003 0.000 0.975 177 S CA 0.495 58.693 58.200 -0.003 0.000 0.918 177 S CB 0.001 63.202 63.200 0.002 0.000 0.772 177 S HN 0.593 nan 8.310 nan 0.000 0.531 178 G N 2.171 110.972 108.800 0.001 0.000 3.318 178 G HA2 0.274 4.234 3.960 0.000 0.000 0.230 178 G HA3 0.274 4.234 3.960 0.000 0.000 0.230 178 G C 0.275 175.176 174.900 0.002 0.000 1.317 178 G CA -0.239 44.865 45.100 0.008 0.000 1.197 178 G HN 0.563 nan 8.290 nan 0.000 0.514 179 E N -1.422 118.772 120.200 -0.010 0.000 3.931 179 E HA -0.305 4.045 4.350 0.000 0.000 0.221 179 E C 0.100 176.651 176.600 -0.082 0.000 1.488 179 E CA 0.812 57.191 56.400 -0.034 0.000 2.372 179 E CB -0.888 28.846 29.700 0.055 0.000 2.116 179 E HN 0.340 nan 8.360 nan 0.000 0.464 180 M N 0.407 119.955 119.600 -0.087 0.000 2.654 180 M HA 0.501 4.981 4.480 0.000 0.000 0.310 180 M C -0.176 176.122 176.300 -0.003 0.000 1.211 180 M CA -0.315 54.938 55.300 -0.078 0.000 0.947 180 M CB 1.715 34.238 32.600 -0.129 0.000 1.647 180 M HN 0.516 nan 8.290 nan 0.000 0.481 181 R N 0.069 120.568 120.500 -0.001 0.000 2.725 181 R HA 0.392 4.732 4.340 0.000 0.000 0.276 181 R C -1.749 174.561 176.300 0.016 0.000 1.189 181 R CA -0.925 55.184 56.100 0.016 0.000 1.083 181 R CB 0.641 30.950 30.300 0.014 0.000 1.262 181 R HN 0.456 nan 8.270 nan 0.000 0.415 182 K N 1.713 122.129 120.400 0.026 0.000 2.414 182 K HA 0.347 4.667 4.320 0.000 0.000 0.272 182 K C -0.513 176.102 176.600 0.025 0.000 0.993 182 K CA -0.101 56.203 56.287 0.028 0.000 0.964 182 K CB 1.341 33.863 32.500 0.037 0.000 0.925 182 K HN 0.376 nan 8.250 nan 0.000 0.487 183 V N 1.440 121.369 119.914 0.026 0.000 3.242 183 V HA 0.101 4.221 4.120 0.000 0.000 0.298 183 V C -0.690 175.422 176.094 0.030 0.000 1.352 183 V CA -0.827 61.486 62.300 0.023 0.000 1.052 183 V CB 2.153 33.983 31.823 0.011 0.000 1.101 183 V HN 0.831 nan 8.190 nan 0.000 0.446 184 E N 1.135 121.352 120.200 0.029 0.000 2.494 184 E HA 0.211 4.561 4.350 0.000 0.000 0.262 184 E C 0.545 177.148 176.600 0.006 0.000 1.294 184 E CA 0.669 57.089 56.400 0.034 0.000 1.062 184 E CB 0.776 30.492 29.700 0.027 0.000 0.982 184 E HN 0.841 nan 8.360 nan 0.000 0.495 185 A N 0.679 123.488 122.820 -0.019 0.000 2.226 185 A HA 0.016 4.336 4.320 0.000 0.000 0.207 185 A C 1.181 178.725 177.584 -0.067 0.000 1.293 185 A CA 0.037 52.029 52.037 -0.075 0.000 0.968 185 A CB 0.267 19.153 19.000 -0.190 0.000 1.044 185 A HN 0.412 nan 8.150 nan 0.000 0.493 186 D N 0.704 121.078 120.400 -0.042 0.000 2.219 186 D HA -0.063 4.577 4.640 0.000 0.000 0.205 186 D C 1.423 177.711 176.300 -0.019 0.000 0.970 186 D CA 1.040 55.022 54.000 -0.029 0.000 0.851 186 D CB -0.967 39.827 40.800 -0.009 0.000 0.943 186 D HN 0.625 nan 8.370 nan 0.000 0.488 187 C N 2.024 121.316 119.300 -0.014 0.000 2.741 187 C HA 0.370 4.830 4.460 0.000 0.000 0.403 187 C C 0.809 175.794 174.990 -0.008 0.000 1.282 187 C CA -1.117 57.897 59.018 -0.008 0.000 2.053 187 C CB 0.096 27.832 27.740 -0.007 0.000 2.731 187 C HN 0.277 nan 8.230 nan 0.000 0.680 188 R N 3.018 123.518 120.500 0.001 0.000 2.856 188 R HA 0.888 5.228 4.340 0.000 0.000 0.258 188 R C -0.829 175.483 176.300 0.020 0.000 1.066 188 R CA -0.495 55.611 56.100 0.009 0.000 1.045 188 R CB 1.479 31.789 30.300 0.017 0.000 1.178 188 R HN 1.106 nan 8.270 nan 0.000 0.499 189 A N 0.219 123.057 122.820 0.030 0.000 2.486 189 A HA 0.397 4.717 4.320 0.000 0.000 0.300 189 A C 0.198 177.828 177.584 0.075 0.000 1.048 189 A CA -0.848 51.220 52.037 0.052 0.000 0.696 189 A CB 1.980 21.007 19.000 0.045 0.000 1.278 189 A HN 0.742 nan 8.150 nan 0.000 0.405 190 T N 1.310 115.932 114.554 0.113 0.000 2.881 190 T HA -0.088 4.262 4.350 0.000 0.000 0.270 190 T C 1.431 176.224 174.700 0.155 0.000 1.068 190 T CA 1.753 63.935 62.100 0.137 0.000 1.131 190 T CB -0.550 68.394 68.868 0.127 0.000 0.871 190 T HN 1.598 nan 8.240 nan 0.000 0.479 191 L N -0.694 120.619 121.223 0.150 0.000 4.988 191 L HA -0.263 4.077 4.340 0.000 0.000 0.439 191 L C 1.405 178.278 176.870 0.005 0.000 1.080 191 L CA 1.520 56.390 54.840 0.051 0.000 1.018 191 L CB -1.492 40.580 42.059 0.021 0.000 1.945 191 L HN 0.305 nan 8.230 nan 0.000 0.782 192 G N -0.479 108.378 108.800 0.096 0.000 2.422 192 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 192 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 192 G C 0.662 175.369 174.900 -0.323 0.000 1.146 192 G CA 0.587 45.687 45.100 0.000 0.000 0.769 192 G HN 0.786 nan 8.290 nan 0.000 0.547 193 E N -0.682 119.064 120.200 -0.756 0.000 2.210 193 E HA -0.153 4.197 4.350 0.000 0.000 0.201 193 E C -0.008 176.365 176.600 -0.379 0.000 1.339 193 E CA 0.159 56.151 56.400 -0.680 0.000 0.699 193 E CB -1.264 28.125 29.700 -0.518 0.000 1.126 193 E HN 0.543 nan 8.360 nan 0.000 0.355 194 V N -3.819 115.810 119.914 -0.476 0.000 3.295 194 V HA 0.752 4.872 4.120 0.000 0.000 0.313 194 V C 0.713 176.882 176.094 0.125 0.000 1.742 194 V CA -0.373 61.940 62.300 0.023 0.000 0.950 194 V CB 1.147 32.994 31.823 0.041 0.000 0.975 194 V HN 0.415 nan 8.190 nan 0.000 0.486 195 G N -0.300 108.563 108.800 0.104 0.000 3.800 195 G HA2 0.056 4.016 3.960 0.000 0.000 0.221 195 G HA3 0.056 4.016 3.960 0.000 0.000 0.221 195 G C -0.130 174.764 174.900 -0.009 0.000 0.893 195 G CA 0.183 45.365 45.100 0.136 0.000 0.986 195 G HN 1.435 nan 8.290 nan 0.000 0.719 196 N N -0.642 117.987 118.700 -0.118 0.000 2.590 196 N HA -0.166 4.574 4.740 0.000 0.000 0.273 196 N C 1.340 176.467 175.510 -0.639 0.000 1.210 196 N CA 0.287 53.115 53.050 -0.371 0.000 0.676 196 N CB -0.636 37.602 38.487 -0.416 0.000 0.881 196 N HN 0.960 nan 8.380 nan 0.000 0.550 197 A N 1.794 124.427 122.820 -0.313 0.000 2.015 197 A HA -0.197 4.123 4.320 0.000 0.000 0.219 197 A C 1.932 179.401 177.584 -0.191 0.000 1.163 197 A CA 1.848 53.750 52.037 -0.224 0.000 0.646 197 A CB -0.234 18.671 19.000 -0.157 0.000 0.806 197 A HN 0.800 nan 8.150 nan 0.000 0.448 198 E N 0.230 120.306 120.200 -0.206 0.000 2.233 198 E HA -0.277 4.073 4.350 0.000 0.000 0.199 198 E C 1.317 177.907 176.600 -0.017 0.000 1.004 198 E CA 1.818 58.155 56.400 -0.105 0.000 0.819 198 E CB -1.119 28.520 29.700 -0.102 0.000 0.738 198 E HN 0.836 nan 8.360 nan 0.000 0.478 199 H N 0.391 119.438 119.070 -0.038 0.000 2.371 199 H HA -0.119 4.437 4.556 0.000 0.000 0.292 199 H C 0.494 175.818 175.328 -0.007 0.000 1.066 199 H CA 1.032 57.068 56.048 -0.019 0.000 1.153 199 H CB -0.162 29.602 29.762 0.003 0.000 1.375 199 H HN 0.139 nan 8.280 nan 0.000 0.558 200 M N 1.532 121.226 119.600 0.157 0.000 3.447 200 M HA 0.013 4.493 4.480 0.000 0.000 0.217 200 M C 0.513 176.836 176.300 0.037 0.000 1.597 200 M CA 0.797 56.143 55.300 0.076 0.000 1.695 200 M CB -0.574 32.059 32.600 0.056 0.000 1.196 200 M HN 0.415 nan 8.290 nan 0.000 0.538 201 L N -0.695 120.551 121.223 0.039 0.000 2.481 201 L HA 0.249 4.589 4.340 0.000 0.000 0.253 201 L C 0.733 177.618 176.870 0.025 0.000 1.071 201 L CA -0.040 54.813 54.840 0.022 0.000 1.189 201 L CB 0.337 42.401 42.059 0.009 0.000 2.356 201 L HN 0.303 nan 8.230 nan 0.000 0.545 202 R N 1.294 121.813 120.500 0.032 0.000 2.643 202 R HA 0.198 4.538 4.340 0.000 0.000 0.270 202 R C -0.242 176.078 176.300 0.033 0.000 1.061 202 R CA 0.096 56.214 56.100 0.031 0.000 1.107 202 R CB 1.337 31.655 30.300 0.030 0.000 0.999 202 R HN 0.126 nan 8.270 nan 0.000 0.460 203 V N 3.844 123.778 119.914 0.034 0.000 2.649 203 V HA 0.034 4.154 4.120 0.000 0.000 0.292 203 V C 1.669 177.786 176.094 0.038 0.000 1.055 203 V CA -0.156 62.166 62.300 0.037 0.000 1.023 203 V CB 0.805 32.653 31.823 0.042 0.000 0.992 203 V HN 0.803 nan 8.190 nan 0.000 0.480 204 L N 4.608 125.855 121.223 0.040 0.000 1.976 204 L HA 0.020 4.360 4.340 0.000 0.000 0.223 204 L C 1.852 178.746 176.870 0.040 0.000 1.081 204 L CA 2.743 57.609 54.840 0.043 0.000 0.784 204 L CB -0.672 41.416 42.059 0.048 0.000 0.896 204 L HN 1.146 nan 8.230 nan 0.000 0.438 205 G N -2.220 106.607 108.800 0.045 0.000 1.924 205 G HA2 -0.038 3.922 3.960 0.000 0.000 0.077 205 G HA3 -0.038 3.922 3.960 0.000 0.000 0.077 205 G C -0.829 174.104 174.900 0.055 0.000 1.448 205 G CA -0.204 44.921 45.100 0.041 0.000 1.087 205 G HN 0.076 nan 8.290 nan 0.000 0.304 206 K N 0.769 121.201 120.400 0.053 0.000 2.984 206 K HA 0.604 4.924 4.320 0.000 0.000 0.211 206 K C 0.512 177.147 176.600 0.057 0.000 1.174 206 K CA 0.254 56.574 56.287 0.055 0.000 0.978 206 K CB 1.601 34.132 32.500 0.052 0.000 1.212 206 K HN 1.874 nan 8.250 nan 0.000 0.589 207 A N 1.609 124.472 122.820 0.071 0.000 5.481 207 A HA -0.373 3.947 4.320 0.000 0.000 0.318 207 A C 1.674 179.336 177.584 0.130 0.000 1.837 207 A CA 1.945 54.042 52.037 0.100 0.000 0.717 207 A CB -2.024 17.022 19.000 0.076 0.000 1.349 207 A HN 0.911 nan 8.150 nan 0.000 0.388 208 G N -1.359 107.521 108.800 0.133 0.000 2.873 208 G HA2 -0.072 3.888 3.960 0.000 0.000 0.233 208 G HA3 -0.072 3.888 3.960 0.000 0.000 0.233 208 G C 2.006 177.000 174.900 0.157 0.000 1.124 208 G CA 3.619 48.810 45.100 0.152 0.000 0.747 208 G HN 2.478 nan 8.290 nan 0.000 0.644 209 A N -0.548 122.324 122.820 0.088 0.000 2.255 209 A HA 0.293 4.613 4.320 0.000 0.000 0.218 209 A C 2.135 179.768 177.584 0.082 0.000 1.175 209 A CA 2.621 54.699 52.037 0.068 0.000 0.682 209 A CB -0.355 18.669 19.000 0.039 0.000 0.784 209 A HN 1.795 nan 8.150 nan 0.000 0.482 210 A N -2.650 120.236 122.820 0.111 0.000 2.031 210 A HA 0.225 4.545 4.320 0.000 0.000 0.159 210 A C 1.530 179.177 177.584 0.104 0.000 2.021 210 A CA 0.856 52.951 52.037 0.096 0.000 1.557 210 A CB -0.363 18.676 19.000 0.065 0.000 1.617 210 A HN 0.339 nan 8.150 nan 0.000 0.297 211 R N 0.158 120.733 120.500 0.124 0.000 2.055 211 R HA -0.077 4.263 4.340 0.000 0.000 0.228 211 R C 1.944 178.329 176.300 0.142 0.000 1.143 211 R CA 2.067 58.236 56.100 0.115 0.000 0.945 211 R CB -0.725 29.649 30.300 0.122 0.000 0.841 211 R HN 0.698 nan 8.270 nan 0.000 0.429 212 W N 2.208 123.522 121.300 0.023 0.000 2.296 212 W HA -0.236 4.424 4.660 -0.000 0.000 0.296 212 W C -0.233 176.304 176.519 0.030 0.000 1.220 212 W CA 1.266 58.625 57.345 0.024 0.000 1.223 212 W CB -0.078 29.399 29.460 0.028 0.000 1.139 212 W HN 0.071 nan 8.180 nan 0.000 0.534 213 R N 0.618 121.131 120.500 0.021 0.000 3.206 213 R HA 0.222 4.562 4.340 0.000 0.000 0.209 213 R C 0.836 177.072 176.300 -0.106 0.000 1.632 213 R CA 0.676 56.740 56.100 -0.060 0.000 1.234 213 R CB -0.492 29.844 30.300 0.060 0.000 1.270 213 R HN 0.291 nan 8.270 nan 0.000 0.665 214 G N -0.059 108.598 108.800 -0.237 0.000 3.432 214 G HA2 -0.203 3.757 3.960 0.000 0.000 0.188 214 G HA3 -0.203 3.757 3.960 0.000 0.000 0.188 214 G C -0.711 174.044 174.900 -0.240 0.000 2.301 214 G CA -0.199 44.795 45.100 -0.178 0.000 1.337 214 G HN 0.368 nan 8.290 nan 0.000 0.406 215 V N 3.242 123.034 119.914 -0.202 0.000 2.630 215 V HA 0.816 4.936 4.120 0.000 0.000 0.305 215 V C 0.420 176.379 176.094 -0.225 0.000 1.046 215 V CA -0.739 61.452 62.300 -0.182 0.000 0.934 215 V CB 1.468 33.241 31.823 -0.084 0.000 1.003 215 V HN 0.558 nan 8.190 nan 0.000 0.451 216 R N 4.181 124.564 120.500 -0.194 0.000 2.527 216 R HA 0.420 4.760 4.340 0.000 0.000 0.243 216 R C -2.381 173.987 176.300 0.114 0.000 1.206 216 R CA -1.957 54.102 56.100 -0.068 0.000 1.134 216 R CB -0.193 30.073 30.300 -0.056 0.000 1.347 216 R HN 0.467 nan 8.270 nan 0.000 0.580 217 P HA 0.034 nan 4.420 nan 0.000 0.252 217 P C 0.003 177.359 177.300 0.094 0.000 1.635 217 P CA 0.559 63.757 63.100 0.163 0.000 1.206 217 P CB -0.236 31.570 31.700 0.176 0.000 1.911 218 T N -1.122 113.462 114.554 0.050 0.000 2.897 218 T HA -0.060 4.290 4.350 0.000 0.000 0.271 218 T C 1.007 175.724 174.700 0.029 0.000 1.084 218 T CA 0.565 62.666 62.100 0.001 0.000 1.123 218 T CB -0.169 68.683 68.868 -0.026 0.000 0.865 218 T HN 0.093 nan 8.240 nan 0.000 0.496 219 V N 2.608 122.554 119.914 0.052 0.000 2.521 219 V HA 0.183 4.303 4.120 0.000 0.000 0.286 219 V C 1.108 177.248 176.094 0.076 0.000 1.034 219 V CA 0.140 62.474 62.300 0.056 0.000 1.045 219 V CB 0.932 32.782 31.823 0.044 0.000 0.974 219 V HN 0.311 nan 8.190 nan 0.000 0.480 220 R N 3.034 123.588 120.500 0.090 0.000 2.573 220 R HA 0.287 4.627 4.340 0.000 0.000 0.224 220 R C 1.091 177.427 176.300 0.061 0.000 0.904 220 R CA 0.570 56.735 56.100 0.109 0.000 0.995 220 R CB 0.114 30.530 30.300 0.193 0.000 1.430 220 R HN 0.932 nan 8.270 nan 0.000 0.631 221 G N 1.242 110.057 108.800 0.024 0.000 2.606 221 G HA2 -0.435 3.525 3.960 0.000 0.000 0.285 221 G HA3 -0.435 3.525 3.960 0.000 0.000 0.285 221 G C 1.021 175.838 174.900 -0.139 0.000 1.311 221 G CA 1.318 46.381 45.100 -0.061 0.000 0.922 221 G HN 0.310 nan 8.290 nan 0.000 0.559 222 T N -2.288 112.155 114.554 -0.184 0.000 2.737 222 T HA 0.251 4.601 4.350 0.000 0.000 0.265 222 T C 2.390 177.072 174.700 -0.031 0.000 1.038 222 T CA 3.202 65.196 62.100 -0.176 0.000 1.144 222 T CB -0.690 68.091 68.868 -0.145 0.000 0.866 222 T HN 2.680 nan 8.240 nan 0.000 0.434 223 A N 0.559 123.371 122.820 -0.014 0.000 2.767 223 A HA -0.168 4.152 4.320 0.000 0.000 0.282 223 A C 0.939 178.549 177.584 0.042 0.000 1.416 223 A CA 1.433 53.483 52.037 0.023 0.000 0.932 223 A CB -2.575 16.452 19.000 0.045 0.000 0.979 223 A HN 0.953 nan 8.150 nan 0.000 0.616 224 M N -3.902 115.724 119.600 0.043 0.000 7.319 224 M HA -0.268 4.212 4.480 0.000 0.000 0.240 224 M C 0.616 176.963 176.300 0.079 0.000 0.480 224 M CA 2.290 57.627 55.300 0.061 0.000 1.311 224 M CB -1.081 31.547 32.600 0.047 0.000 0.421 224 M HN 1.154 nan 8.290 nan 0.000 0.219 225 N N -1.995 116.748 118.700 0.070 0.000 3.038 225 N HA -0.085 4.655 4.740 0.000 0.000 0.247 225 N C -2.678 172.878 175.510 0.077 0.000 1.106 225 N CA 0.059 53.149 53.050 0.066 0.000 0.672 225 N CB -1.027 37.500 38.487 0.067 0.000 1.022 225 N HN 0.414 nan 8.380 nan 0.000 0.565 226 P HA -0.109 nan 4.420 nan 0.000 0.131 226 P C 0.135 177.469 177.300 0.056 0.000 1.013 226 P CA 0.941 64.086 63.100 0.074 0.000 1.080 226 P CB 0.261 31.996 31.700 0.058 0.000 1.587 227 V N -0.071 119.880 119.914 0.061 0.000 3.304 227 V HA -0.059 4.061 4.120 0.000 0.000 0.254 227 V C 0.738 176.853 176.094 0.036 0.000 1.811 227 V CA 0.610 62.933 62.300 0.037 0.000 1.006 227 V CB 0.020 31.860 31.823 0.028 0.000 0.948 227 V HN 0.028 nan 8.190 nan 0.000 0.346 228 D N -0.020 120.419 120.400 0.065 0.000 2.216 228 D HA 0.213 4.853 4.640 0.000 0.000 0.208 228 D C 0.795 177.145 176.300 0.083 0.000 0.960 228 D CA 1.105 55.144 54.000 0.065 0.000 0.861 228 D CB 0.152 41.007 40.800 0.091 0.000 0.985 228 D HN 0.592 nan 8.370 nan 0.000 0.493 229 H N -1.110 117.994 119.070 0.056 0.000 2.821 229 H HA 0.225 4.781 4.556 0.000 0.000 0.373 229 H C -1.925 173.423 175.328 0.033 0.000 1.165 229 H CA -1.724 54.365 56.048 0.070 0.000 1.154 229 H CB 2.619 32.486 29.762 0.175 0.000 1.765 229 H HN -0.315 nan 8.280 nan 0.000 0.549 230 P HA -0.079 nan 4.420 nan 0.000 0.222 230 P C -0.663 176.655 177.300 0.031 0.000 1.142 230 P CA 1.291 64.376 63.100 -0.025 0.000 0.788 230 P CB -0.043 31.548 31.700 -0.181 0.000 0.767 231 H N -2.930 116.257 119.070 0.194 0.000 3.108 231 H HA 0.724 5.280 4.556 0.000 0.000 0.329 231 H C -0.297 175.067 175.328 0.059 0.000 0.978 231 H CA -1.289 54.784 56.048 0.042 0.000 1.413 231 H CB 1.523 31.207 29.762 -0.130 0.000 1.670 231 H HN -0.049 nan 8.280 nan 0.000 0.512 232 G N 1.079 109.995 108.800 0.193 0.000 2.548 232 G HA2 0.575 4.535 3.960 0.000 0.000 0.301 232 G HA3 0.575 4.535 3.960 0.000 0.000 0.301 232 G C -0.173 174.782 174.900 0.092 0.000 1.349 232 G CA -0.195 44.981 45.100 0.127 0.000 0.792 232 G HN 1.117 nan 8.290 nan 0.000 0.481 233 G N -1.669 107.174 108.800 0.072 0.000 2.741 233 G HA2 0.516 4.476 3.960 0.000 0.000 0.222 233 G HA3 0.516 4.476 3.960 0.000 0.000 0.222 233 G C 1.078 176.012 174.900 0.057 0.000 1.364 233 G CA 1.050 46.184 45.100 0.057 0.000 0.866 233 G HN 3.062 nan 8.290 nan 0.000 0.555 234 G N -1.861 106.966 108.800 0.046 0.000 2.655 234 G HA2 0.367 4.327 3.960 0.000 0.000 0.680 234 G HA3 0.367 4.327 3.960 0.000 0.000 0.680 234 G C 0.634 175.558 174.900 0.039 0.000 1.302 234 G CA 0.800 45.927 45.100 0.045 0.000 0.872 234 G HN 2.143 nan 8.290 nan 0.000 0.540 235 E N -0.603 119.620 120.200 0.038 0.000 1.993 235 E HA 0.243 4.593 4.350 0.000 0.000 0.198 235 E C 1.968 178.590 176.600 0.036 0.000 0.999 235 E CA 1.323 57.742 56.400 0.032 0.000 0.850 235 E CB -0.238 29.480 29.700 0.030 0.000 0.796 235 E HN 1.507 nan 8.360 nan 0.000 0.482 236 G N -0.067 108.761 108.800 0.046 0.000 3.651 236 G HA2 0.285 4.245 3.960 0.000 0.000 0.267 236 G HA3 0.285 4.245 3.960 0.000 0.000 0.267 236 G C -0.074 174.855 174.900 0.048 0.000 1.009 236 G CA -0.250 44.873 45.100 0.039 0.000 0.866 236 G HN 0.198 nan 8.290 nan 0.000 0.488 237 R N -1.450 119.100 120.500 0.083 0.000 3.121 237 R HA 0.670 5.010 4.340 0.000 0.000 0.242 237 R C 0.045 176.438 176.300 0.154 0.000 1.402 237 R CA -0.853 55.311 56.100 0.106 0.000 1.042 237 R CB 0.420 30.816 30.300 0.160 0.000 1.410 237 R HN -0.159 nan 8.270 nan 0.000 0.494 238 N N -1.899 116.921 118.700 0.201 0.000 2.249 238 N HA 0.247 4.987 4.740 0.000 0.000 0.239 238 N C -0.664 175.067 175.510 0.368 0.000 1.185 238 N CA 0.176 53.373 53.050 0.244 0.000 0.825 238 N CB 0.288 38.875 38.487 0.166 0.000 1.372 238 N HN 0.301 nan 8.380 nan 0.000 0.472 239 F N 0.642 120.680 119.950 0.146 0.000 1.422 239 F HA -0.152 4.375 4.527 0.000 0.000 0.095 239 F C 1.643 177.457 175.800 0.023 0.000 0.130 239 F CA 1.750 59.818 58.000 0.113 0.000 0.341 239 F CB -1.430 37.599 39.000 0.049 0.000 1.150 239 F HN 0.288 nan 8.300 nan 0.000 0.649 240 G N 0.186 109.146 108.800 0.266 0.000 2.791 240 G HA2 -0.265 3.695 3.960 0.000 0.000 0.256 240 G HA3 -0.265 3.695 3.960 0.000 0.000 0.256 240 G C -0.313 174.588 174.900 0.001 0.000 1.380 240 G CA 0.072 45.228 45.100 0.093 0.000 0.904 240 G HN 0.737 nan 8.290 nan 0.000 0.563 241 K N -0.340 120.058 120.400 -0.004 0.000 2.286 241 K HA 0.233 4.553 4.320 0.000 0.000 0.256 241 K C 0.295 176.866 176.600 -0.049 0.000 0.999 241 K CA 0.078 56.377 56.287 0.021 0.000 0.908 241 K CB 0.181 32.691 32.500 0.016 0.000 0.981 241 K HN 0.579 nan 8.250 nan 0.000 0.500 242 H N 1.292 120.468 119.070 0.177 0.000 2.624 242 H HA 0.168 4.724 4.556 0.000 0.000 0.233 242 H C -2.109 173.370 175.328 0.251 0.000 1.376 242 H CA -1.315 54.959 56.048 0.376 0.000 1.137 242 H CB 0.579 30.476 29.762 0.226 0.000 1.867 242 H HN 0.596 nan 8.280 nan 0.000 0.547 243 P HA 0.263 nan 4.420 nan 0.000 0.341 243 P C -0.364 176.983 177.300 0.078 0.000 1.349 243 P CA -0.482 62.660 63.100 0.070 0.000 0.830 243 P CB 1.976 33.677 31.700 0.001 0.000 1.986 244 V N -1.392 118.584 119.914 0.103 0.000 2.674 244 V HA 0.201 4.321 4.120 0.000 0.000 0.279 244 V C -0.785 175.355 176.094 0.078 0.000 1.051 244 V CA -0.521 61.821 62.300 0.070 0.000 0.912 244 V CB 0.349 32.304 31.823 0.219 0.000 1.044 244 V HN 0.729 nan 8.190 nan 0.000 0.464 245 T N 5.927 120.454 114.554 -0.045 0.000 3.173 245 T HA -0.067 4.283 4.350 0.000 0.000 0.441 245 T C -1.735 173.017 174.700 0.085 0.000 0.771 245 T CA 0.013 62.108 62.100 -0.008 0.000 2.303 245 T CB -1.007 67.850 68.868 -0.017 0.000 1.682 245 T HN 0.640 nan 8.240 nan 0.000 0.651 246 P HA -0.174 nan 4.420 nan 0.000 0.018 246 P C 0.308 177.701 177.300 0.154 0.000 0.594 246 P CA 1.199 64.339 63.100 0.067 0.000 1.030 246 P CB -0.542 31.181 31.700 0.037 0.000 1.895 247 W N 0.500 121.786 121.300 -0.023 0.000 2.901 247 W HA 0.388 5.048 4.660 0.000 0.000 0.281 247 W C 0.775 177.297 176.519 0.005 0.000 1.167 247 W CA 1.568 58.908 57.345 -0.009 0.000 1.506 247 W CB 0.318 29.773 29.460 -0.008 0.000 0.985 247 W HN 0.252 nan 8.180 nan 0.000 0.590 248 G N 1.513 110.235 108.800 -0.131 0.000 3.137 248 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 248 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 248 G C -0.029 174.550 174.900 -0.535 0.000 0.988 248 G CA -0.343 44.598 45.100 -0.264 0.000 0.789 248 G HN 0.414 nan 8.290 nan 0.000 0.544 249 V N 2.631 122.366 119.914 -0.299 0.000 2.949 249 V HA 0.088 4.208 4.120 0.000 0.000 0.245 249 V C 1.529 177.476 176.094 -0.245 0.000 1.086 249 V CA 2.227 64.339 62.300 -0.312 0.000 1.097 249 V CB -0.096 31.696 31.823 -0.051 0.000 0.762 249 V HN 0.961 nan 8.190 nan 0.000 0.470 250 Q N 1.182 120.887 119.800 -0.157 0.000 2.295 250 Q HA 0.503 4.843 4.340 0.000 0.000 0.259 250 Q C 0.574 176.494 176.000 -0.134 0.000 0.976 250 Q CA 0.612 56.349 55.803 -0.109 0.000 0.923 250 Q CB 0.599 29.303 28.738 -0.057 0.000 1.185 250 Q HN 0.448 nan 8.270 nan 0.000 0.410 251 T N 0.376 114.863 114.554 -0.111 0.000 14.167 251 T HA -0.407 3.943 4.350 0.000 0.000 0.419 251 T C 0.629 175.246 174.700 -0.139 0.000 1.441 251 T CA 0.793 62.837 62.100 -0.094 0.000 2.332 251 T CB -1.478 67.350 68.868 -0.066 0.000 2.758 251 T HN 0.933 nan 8.240 nan 0.000 0.248 252 K N 0.481 120.814 120.400 -0.112 0.000 7.826 252 K HA 0.207 4.527 4.320 0.000 0.000 0.246 252 K C 0.550 177.123 176.600 -0.045 0.000 1.390 252 K CA 3.040 59.258 56.287 -0.116 0.000 1.014 252 K CB -1.734 30.611 32.500 -0.258 0.000 0.526 252 K HN 2.739 nan 8.250 nan 0.000 0.621 253 G N 0.532 109.321 108.800 -0.019 0.000 2.674 253 G HA2 0.319 4.279 3.960 0.000 0.000 0.686 253 G HA3 0.319 4.279 3.960 0.000 0.000 0.686 253 G C -1.053 173.907 174.900 0.101 0.000 1.195 253 G CA 0.069 45.196 45.100 0.044 0.000 0.776 253 G HN 0.408 nan 8.290 nan 0.000 0.654 254 K N -0.038 120.437 120.400 0.125 0.000 1.998 254 K HA 0.874 5.194 4.320 0.000 0.000 0.250 254 K C 0.117 176.770 176.600 0.089 0.000 0.935 254 K CA -0.486 55.886 56.287 0.141 0.000 0.795 254 K CB 0.436 33.062 32.500 0.211 0.000 1.581 254 K HN 1.150 nan 8.250 nan 0.000 0.493 255 K N 1.000 121.444 120.400 0.074 0.000 5.393 255 K HA -0.142 4.178 4.320 0.000 0.000 0.381 255 K C -1.523 175.101 176.600 0.040 0.000 1.015 255 K CA 0.644 56.959 56.287 0.047 0.000 1.190 255 K CB -1.526 31.001 32.500 0.045 0.000 1.752 255 K HN 0.615 nan 8.250 nan 0.000 0.409 256 T N 3.007 117.582 114.554 0.035 0.000 2.859 256 T HA 0.400 4.750 4.350 0.000 0.000 0.281 256 T C 0.432 175.145 174.700 0.021 0.000 1.005 256 T CA -0.524 61.594 62.100 0.029 0.000 1.025 256 T CB 1.510 70.397 68.868 0.030 0.000 0.977 256 T HN 0.538 nan 8.240 nan 0.000 0.458 257 R N 0.541 121.052 120.500 0.018 0.000 3.973 257 R HA -0.276 4.064 4.340 0.000 0.000 0.322 257 R C 2.026 178.333 176.300 0.012 0.000 1.238 257 R CA 0.876 56.984 56.100 0.014 0.000 0.937 257 R CB -2.599 27.707 30.300 0.012 0.000 1.340 257 R HN 0.958 nan 8.270 nan 0.000 0.552 258 S N 0.022 115.730 115.700 0.013 0.000 2.429 258 S HA -0.339 4.131 4.470 0.000 0.000 0.263 258 S C 1.231 175.835 174.600 0.007 0.000 1.084 258 S CA 1.953 60.159 58.200 0.010 0.000 1.284 258 S CB -0.160 63.047 63.200 0.012 0.000 1.192 258 S HN 0.600 nan 8.310 nan 0.000 0.436 259 N N -0.615 118.089 118.700 0.008 0.000 2.451 259 N HA 0.206 4.946 4.740 0.000 0.000 0.233 259 N C 0.887 176.402 175.510 0.008 0.000 1.718 259 N CA 0.290 53.344 53.050 0.006 0.000 1.506 259 N CB -0.581 37.909 38.487 0.004 0.000 1.111 259 N HN 0.280 nan 8.380 nan 0.000 1.023 260 K N 1.097 121.503 120.400 0.009 0.000 1.980 260 K HA -0.101 4.219 4.320 0.000 0.000 0.223 260 K C -0.138 176.470 176.600 0.014 0.000 1.052 260 K CA 2.855 59.149 56.287 0.011 0.000 0.974 260 K CB -0.122 32.385 32.500 0.011 0.000 0.734 260 K HN 0.479 nan 8.250 nan 0.000 0.447 261 R N -0.418 120.092 120.500 0.016 0.000 3.863 261 R HA -0.141 4.199 4.340 0.000 0.000 0.313 261 R C -0.797 175.516 176.300 0.021 0.000 1.202 261 R CA 0.982 57.094 56.100 0.020 0.000 0.852 261 R CB -3.178 27.133 30.300 0.018 0.000 1.292 261 R HN 0.527 nan 8.270 nan 0.000 0.519 262 T N -1.052 113.515 114.554 0.022 0.000 2.963 262 T HA 0.541 4.891 4.350 0.000 0.000 0.343 262 T C -0.358 174.360 174.700 0.029 0.000 1.146 262 T CA -0.295 61.819 62.100 0.024 0.000 1.016 262 T CB 1.344 70.225 68.868 0.021 0.000 1.046 262 T HN 0.356 nan 8.240 nan 0.000 0.496 263 D N 0.954 121.376 120.400 0.037 0.000 2.992 263 D HA 0.611 5.251 4.640 0.000 0.000 0.349 263 D C -0.861 175.477 176.300 0.063 0.000 1.393 263 D CA -0.916 53.111 54.000 0.045 0.000 0.887 263 D CB 0.926 41.749 40.800 0.039 0.000 1.447 263 D HN 0.617 nan 8.370 nan 0.000 0.524 264 K N -2.208 118.244 120.400 0.088 0.000 2.412 264 K HA 0.440 4.760 4.320 0.000 0.000 0.267 264 K C -0.544 176.200 176.600 0.239 0.000 0.923 264 K CA -0.728 55.638 56.287 0.131 0.000 0.747 264 K CB 1.059 33.639 32.500 0.133 0.000 1.450 264 K HN 0.521 nan 8.250 nan 0.000 0.346 265 F N 0.709 120.665 119.950 0.011 0.000 2.534 265 F HA -0.417 4.110 4.527 -0.000 0.000 0.744 265 F C 0.582 176.389 175.800 0.010 0.000 0.486 265 F CA 3.132 61.139 58.000 0.011 0.000 0.741 265 F CB -1.527 37.480 39.000 0.012 0.000 1.599 265 F HN 1.083 nan 8.300 nan 0.000 0.276 266 I N -1.987 118.816 120.570 0.389 0.000 8.646 266 I HA -0.132 4.038 4.170 0.000 0.000 0.126 266 I C -0.228 175.992 176.117 0.171 0.000 1.752 266 I CA 0.009 61.438 61.300 0.215 0.000 2.180 266 I CB -1.031 37.039 38.000 0.117 0.000 3.678 266 I HN 0.617 nan 8.210 nan 0.000 0.211 267 V N 3.409 123.393 119.914 0.117 0.000 3.369 267 V HA 0.691 4.811 4.120 0.000 0.000 0.309 267 V C 0.926 177.045 176.094 0.042 0.000 1.069 267 V CA 0.346 62.692 62.300 0.078 0.000 1.042 267 V CB 1.364 33.228 31.823 0.067 0.000 1.192 267 V HN 1.004 nan 8.190 nan 0.000 0.447 268 R N -1.430 119.086 120.500 0.026 0.000 5.225 268 R HA 0.411 4.751 4.340 0.000 0.000 0.088 268 R C -0.267 176.037 176.300 0.006 0.000 0.705 268 R CA -0.237 55.870 56.100 0.012 0.000 1.064 268 R CB 0.392 30.693 30.300 0.003 0.000 1.417 268 R HN 0.796 nan 8.270 nan 0.000 0.390 269 R N 0.000 120.502 120.500 0.003 0.000 2.786 269 R HA 0.000 4.340 4.340 0.000 0.000 0.208 269 R CA 0.000 56.100 56.100 0.000 0.000 0.921 269 R CB 0.000 30.301 30.300 0.002 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535