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 3e1d_1_N 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 0.000 176.120 176.094 0.043 0.000 1.182 3 V CA 0.000 62.326 62.300 0.044 0.000 1.235 3 V CB 0.000 31.856 31.823 0.056 0.000 1.184 4 K N 1.816 122.236 120.400 0.034 0.000 2.444 4 K HA -0.066 4.256 4.320 0.005 0.000 0.200 4 K C 0.974 177.593 176.600 0.031 0.000 1.045 4 K CA 1.756 58.061 56.287 0.030 0.000 0.934 4 K CB -1.871 30.644 32.500 0.024 0.000 0.756 4 K HN 1.064 nan 8.250 nan 0.000 0.477 5 C N 0.695 120.016 119.300 0.036 0.000 2.560 5 C HA 0.550 5.013 4.460 0.005 0.000 0.334 5 C C -0.016 175.002 174.990 0.047 0.000 1.404 5 C CA -1.163 57.877 59.018 0.037 0.000 2.410 5 C CB 0.326 28.086 27.740 0.033 0.000 2.268 5 C HN 0.690 nan 8.230 nan 0.000 0.673 6 K N -0.305 120.123 120.400 0.047 0.000 2.512 6 K HA 0.649 4.972 4.320 0.005 0.000 0.263 6 K C -3.129 173.512 176.600 0.067 0.000 0.966 6 K CA -1.046 55.277 56.287 0.060 0.000 0.851 6 K CB 0.756 33.282 32.500 0.043 0.000 1.395 6 K HN 0.618 nan 8.250 nan 0.000 0.440 7 P HA 0.034 nan 4.420 nan 0.000 0.271 7 P C -0.012 177.427 177.300 0.232 0.000 1.233 7 P CA 0.034 63.215 63.100 0.135 0.000 0.764 7 P CB 1.447 33.231 31.700 0.140 0.000 0.825 8 T N 1.449 116.093 114.554 0.150 0.000 2.937 8 T HA -0.035 4.318 4.350 0.005 0.000 0.260 8 T C 0.561 175.371 174.700 0.183 0.000 1.051 8 T CA 0.791 62.998 62.100 0.177 0.000 1.141 8 T CB -0.444 68.482 68.868 0.096 0.000 0.879 8 T HN 0.597 nan 8.240 nan 0.000 0.459 9 S N 2.647 118.315 115.700 -0.052 0.000 3.305 9 S HA -0.086 4.387 4.470 0.005 0.000 0.392 9 S C -2.560 172.036 174.600 -0.007 0.000 0.833 9 S CA -0.061 58.054 58.200 -0.142 0.000 1.355 9 S CB -0.450 62.500 63.200 -0.417 0.000 1.105 9 S HN 0.504 nan 8.310 nan 0.000 0.614 10 P HA 0.340 nan 4.420 nan 0.000 0.275 10 P C 0.960 178.269 177.300 0.015 0.000 1.228 10 P CA -0.191 62.922 63.100 0.022 0.000 0.786 10 P CB 0.363 32.073 31.700 0.018 0.000 0.927 11 G N 3.070 111.886 108.800 0.027 0.000 2.785 11 G HA2 0.017 3.979 3.960 0.005 0.000 0.256 11 G HA3 0.017 3.979 3.960 0.005 0.000 0.256 11 G C -0.002 174.910 174.900 0.021 0.000 1.248 11 G CA -0.543 44.573 45.100 0.026 0.000 0.914 11 G HN 0.497 nan 8.290 nan 0.000 0.580 12 R N -0.651 119.865 120.500 0.026 0.000 2.500 12 R HA 0.250 4.593 4.340 0.005 0.000 0.275 12 R C 0.571 176.894 176.300 0.040 0.000 1.051 12 R CA -0.889 55.226 56.100 0.026 0.000 1.088 12 R CB 0.628 30.940 30.300 0.020 0.000 1.063 12 R HN 0.284 nan 8.270 nan 0.000 0.511 13 R N 2.469 122.988 120.500 0.033 0.000 2.480 13 R HA -0.110 4.233 4.340 0.005 0.000 0.303 13 R C -0.149 176.180 176.300 0.048 0.000 0.985 13 R CA 0.473 56.599 56.100 0.043 0.000 1.051 13 R CB -0.134 30.178 30.300 0.019 0.000 0.935 13 R HN 0.634 nan 8.270 nan 0.000 0.410 14 H N 4.862 123.932 119.070 -0.001 0.000 3.847 14 H HA 0.022 4.581 4.556 0.005 0.000 0.228 14 H C 0.595 175.922 175.328 -0.002 0.000 1.313 14 H CA 0.424 56.471 56.048 -0.001 0.000 1.530 14 H CB 0.045 29.806 29.762 -0.001 0.000 1.732 14 H HN 0.394 nan 8.280 nan 0.000 0.631 15 V N 2.512 122.254 119.914 -0.286 0.000 3.346 15 V HA 0.235 4.358 4.120 0.005 0.000 0.309 15 V C 0.060 176.024 176.094 -0.216 0.000 1.457 15 V CA 0.268 62.411 62.300 -0.261 0.000 1.069 15 V CB 0.095 31.843 31.823 -0.125 0.000 0.944 15 V HN 0.295 nan 8.190 nan 0.000 0.449 16 V N -3.746 116.049 119.914 -0.197 0.000 3.147 16 V HA 0.541 4.664 4.120 0.005 0.000 0.306 16 V C 0.835 176.933 176.094 0.008 0.000 1.209 16 V CA -0.914 61.335 62.300 -0.086 0.000 1.023 16 V CB 1.735 33.539 31.823 -0.031 0.000 1.059 16 V HN 0.060 nan 8.190 nan 0.000 0.435 17 K N 0.666 121.091 120.400 0.042 0.000 2.520 17 K HA -0.013 4.310 4.320 0.005 0.000 0.197 17 K C 0.485 177.136 176.600 0.086 0.000 1.044 17 K CA 1.585 57.927 56.287 0.091 0.000 0.938 17 K CB -0.294 32.232 32.500 0.043 0.000 0.767 17 K HN 0.916 nan 8.250 nan 0.000 0.481 18 V N -2.981 116.977 119.914 0.074 0.000 2.483 18 V HA 0.245 4.368 4.120 0.005 0.000 0.297 18 V C 0.606 176.739 176.094 0.065 0.000 1.027 18 V CA -0.824 61.509 62.300 0.055 0.000 0.855 18 V CB 1.862 33.706 31.823 0.035 0.000 0.995 18 V HN -0.237 nan 8.190 nan 0.000 0.424 19 V N 3.423 123.372 119.914 0.058 0.000 2.627 19 V HA 0.100 4.222 4.120 0.005 0.000 0.239 19 V C 1.095 177.213 176.094 0.041 0.000 1.077 19 V CA 1.261 63.593 62.300 0.053 0.000 1.103 19 V CB -0.215 31.636 31.823 0.047 0.000 0.802 19 V HN 1.032 nan 8.190 nan 0.000 0.482 20 N N 1.474 120.197 118.700 0.038 0.000 2.445 20 N HA 0.286 5.028 4.740 0.005 0.000 0.264 20 N C -2.776 172.757 175.510 0.039 0.000 1.227 20 N CA -1.879 51.195 53.050 0.040 0.000 0.963 20 N CB -0.538 37.975 38.487 0.043 0.000 1.188 20 N HN 0.085 nan 8.380 nan 0.000 0.491 21 P HA 0.073 nan 4.420 nan 0.000 0.274 21 P C -0.421 176.904 177.300 0.043 0.000 1.260 21 P CA -0.316 62.810 63.100 0.044 0.000 0.793 21 P CB 0.204 31.931 31.700 0.045 0.000 1.048 22 E N 0.368 120.598 120.200 0.049 0.000 2.729 22 E HA -0.093 4.259 4.350 0.005 0.000 0.246 22 E C -0.078 176.552 176.600 0.050 0.000 0.984 22 E CA 0.445 56.887 56.400 0.070 0.000 0.951 22 E CB -0.610 29.112 29.700 0.036 0.000 0.914 22 E HN 0.185 nan 8.360 nan 0.000 0.509 23 L N 5.247 126.492 121.223 0.037 0.000 2.653 23 L HA 0.140 4.483 4.340 0.005 0.000 0.232 23 L C -0.000 176.819 176.870 -0.084 0.000 1.169 23 L CA 0.123 54.949 54.840 -0.024 0.000 0.951 23 L CB -0.777 41.260 42.059 -0.036 0.000 1.181 23 L HN 0.639 nan 8.230 nan 0.000 0.460 24 H N 0.763 119.832 119.070 -0.002 0.000 4.524 24 H HA -0.017 4.541 4.556 0.005 0.000 0.196 24 H C 0.390 175.705 175.328 -0.022 0.000 1.267 24 H CA 0.386 56.439 56.048 0.008 0.000 1.489 24 H CB -0.489 29.312 29.762 0.066 0.000 1.733 24 H HN 0.208 nan 8.280 nan 0.000 0.815 25 K N 0.612 120.994 120.400 -0.030 0.000 2.580 25 K HA -0.022 4.301 4.320 0.005 0.000 0.278 25 K C 1.291 177.917 176.600 0.043 0.000 0.960 25 K CA 0.995 57.278 56.287 -0.007 0.000 0.988 25 K CB 0.303 32.785 32.500 -0.030 0.000 0.887 25 K HN 0.843 nan 8.250 nan 0.000 0.509 26 G N 1.356 110.178 108.800 0.036 0.000 2.132 26 G HA2 -0.296 3.667 3.960 0.005 0.000 0.228 26 G HA3 -0.296 3.667 3.960 0.005 0.000 0.228 26 G C 0.344 175.287 174.900 0.071 0.000 1.000 26 G CA 0.769 45.903 45.100 0.056 0.000 0.693 26 G HN 0.713 nan 8.290 nan 0.000 0.515 27 K N -1.111 119.320 120.400 0.052 0.000 2.608 27 K HA 0.242 4.564 4.320 0.005 0.000 0.214 27 K C -2.349 174.252 176.600 0.000 0.000 1.469 27 K CA 0.016 56.339 56.287 0.060 0.000 1.012 27 K CB 0.978 33.544 32.500 0.110 0.000 1.211 27 K HN 0.350 nan 8.250 nan 0.000 0.627 28 P HA 0.234 nan 4.420 nan 0.000 0.277 28 P C -0.933 176.461 177.300 0.157 0.000 1.240 28 P CA -0.100 62.953 63.100 -0.079 0.000 0.798 28 P CB 0.593 32.159 31.700 -0.225 0.000 0.979 29 F N 0.476 120.449 119.950 0.038 0.000 2.678 29 F HA 0.641 5.171 4.527 0.005 0.000 0.308 29 F C -2.113 173.720 175.800 0.055 0.000 1.118 29 F CA -0.569 57.460 58.000 0.049 0.000 0.959 29 F CB 1.508 40.551 39.000 0.072 0.000 1.305 29 F HN 0.578 nan 8.300 nan 0.000 0.443 30 A N 4.592 126.698 122.820 -1.190 0.000 2.515 30 A HA 0.836 5.158 4.320 0.005 0.000 0.298 30 A C -2.974 173.881 177.584 -1.216 0.000 1.059 30 A CA -1.451 49.967 52.037 -1.031 0.000 0.698 30 A CB 1.506 20.256 19.000 -0.417 0.000 1.289 30 A HN 0.545 nan 8.150 nan 0.000 0.404 31 P HA 0.353 nan 4.420 nan 0.000 0.275 31 P C -0.522 176.627 177.300 -0.253 0.000 1.266 31 P CA -0.442 62.441 63.100 -0.362 0.000 0.793 31 P CB 0.430 32.035 31.700 -0.158 0.000 1.074 32 L N 0.849 121.959 121.223 -0.188 0.000 2.704 32 L HA 0.009 4.352 4.340 0.005 0.000 0.279 32 L C 1.270 178.141 176.870 0.002 0.000 1.147 32 L CA -0.402 54.346 54.840 -0.153 0.000 0.994 32 L CB -1.110 40.712 42.059 -0.396 0.000 1.332 32 L HN 0.312 nan 8.230 nan 0.000 0.471 33 L N 2.706 124.028 121.223 0.165 0.000 2.498 33 L HA -0.153 4.189 4.340 0.005 0.000 0.293 33 L C 1.818 178.780 176.870 0.153 0.000 1.271 33 L CA 0.952 55.909 54.840 0.196 0.000 0.831 33 L CB 0.177 42.405 42.059 0.281 0.000 1.091 33 L HN 0.669 nan 8.230 nan 0.000 0.535 34 E N 1.037 121.311 120.200 0.124 0.000 2.086 34 E HA -0.240 4.112 4.350 0.005 0.000 0.205 34 E C 0.051 176.732 176.600 0.135 0.000 1.027 34 E CA 1.737 58.198 56.400 0.102 0.000 0.830 34 E CB 0.057 29.805 29.700 0.081 0.000 0.751 34 E HN 0.482 nan 8.360 nan 0.000 0.456 35 K N 1.632 122.152 120.400 0.200 0.000 2.250 35 K HA 0.118 4.441 4.320 0.005 0.000 0.285 35 K C -1.000 175.770 176.600 0.282 0.000 1.097 35 K CA -0.116 56.315 56.287 0.239 0.000 0.913 35 K CB 0.327 32.995 32.500 0.280 0.000 1.179 35 K HN 0.258 nan 8.250 nan 0.000 0.462 36 N N -0.252 118.567 118.700 0.198 0.000 2.396 36 N HA 0.388 5.130 4.740 0.005 0.000 0.275 36 N C -1.369 174.245 175.510 0.172 0.000 1.218 36 N CA -0.824 52.370 53.050 0.239 0.000 0.812 36 N CB 2.187 40.800 38.487 0.211 0.000 1.592 36 N HN 0.199 nan 8.380 nan 0.000 0.480 37 S N -1.173 114.631 115.700 0.174 0.000 2.671 37 S HA 0.717 5.190 4.470 0.005 0.000 0.277 37 S C -1.795 172.874 174.600 0.115 0.000 1.165 37 S CA -0.932 57.337 58.200 0.116 0.000 0.822 37 S CB 0.845 64.071 63.200 0.042 0.000 1.150 37 S HN 0.857 nan 8.310 nan 0.000 0.479 38 K N -0.173 120.265 120.400 0.063 0.000 2.352 38 K HA 0.840 5.163 4.320 0.005 0.000 0.240 38 K C -0.883 175.715 176.600 -0.004 0.000 1.017 38 K CA -0.709 55.603 56.287 0.042 0.000 0.851 38 K CB 1.706 34.244 32.500 0.063 0.000 1.261 38 K HN 0.347 nan 8.250 nan 0.000 0.451 39 S N -0.762 114.928 115.700 -0.016 0.000 2.568 39 S HA 0.796 5.269 4.470 0.005 0.000 0.293 39 S C -0.966 173.617 174.600 -0.027 0.000 1.089 39 S CA -0.487 57.694 58.200 -0.032 0.000 0.945 39 S CB 1.516 64.686 63.200 -0.050 0.000 1.077 39 S HN 0.868 nan 8.310 nan 0.000 0.485 40 G N 0.533 109.313 108.800 -0.034 0.000 2.605 40 G HA2 0.641 4.604 3.960 0.005 0.000 0.296 40 G HA3 0.641 4.604 3.960 0.005 0.000 0.296 40 G C 0.495 175.369 174.900 -0.043 0.000 1.304 40 G CA 0.083 45.165 45.100 -0.031 0.000 0.941 40 G HN 1.522 nan 8.290 nan 0.000 0.475 41 G N 0.812 109.585 108.800 -0.045 0.000 2.622 41 G HA2 0.046 4.009 3.960 0.005 0.000 0.307 41 G HA3 0.046 4.009 3.960 0.005 0.000 0.307 41 G C 0.549 175.396 174.900 -0.089 0.000 1.226 41 G CA 2.348 47.411 45.100 -0.060 0.000 0.997 41 G HN 1.766 nan 8.290 nan 0.000 0.551 42 R N -1.897 118.551 120.500 -0.087 0.000 3.407 42 R HA 0.677 5.020 4.340 0.005 0.000 0.249 42 R C 1.311 177.566 176.300 -0.075 0.000 1.359 42 R CA 0.234 56.276 56.100 -0.097 0.000 1.012 42 R CB -0.619 29.605 30.300 -0.127 0.000 1.511 42 R HN 0.357 nan 8.270 nan 0.000 0.474 43 N N 0.408 119.064 118.700 -0.073 0.000 2.149 43 N HA -0.092 4.651 4.740 0.005 0.000 0.188 43 N C -0.434 175.046 175.510 -0.050 0.000 1.019 43 N CA 1.380 54.392 53.050 -0.063 0.000 0.857 43 N CB -0.549 37.900 38.487 -0.064 0.000 0.997 43 N HN 0.566 nan 8.380 nan 0.000 0.426 44 N N 0.162 118.834 118.700 -0.046 0.000 2.708 44 N HA -0.201 4.542 4.740 0.005 0.000 0.251 44 N C -0.476 175.015 175.510 -0.031 0.000 1.017 44 N CA 0.579 53.606 53.050 -0.038 0.000 0.742 44 N CB -1.816 36.646 38.487 -0.041 0.000 0.943 44 N HN 0.552 nan 8.380 nan 0.000 0.539 45 N N -0.101 118.582 118.700 -0.029 0.000 2.446 45 N HA 0.166 4.909 4.740 0.005 0.000 0.179 45 N C 1.113 176.612 175.510 -0.019 0.000 1.054 45 N CA 0.752 53.787 53.050 -0.025 0.000 0.905 45 N CB 0.293 38.766 38.487 -0.024 0.000 0.973 45 N HN 0.490 nan 8.380 nan 0.000 0.448 46 G N 0.368 109.158 108.800 -0.017 0.000 2.455 46 G HA2 -0.173 3.790 3.960 0.005 0.000 0.169 46 G HA3 -0.173 3.790 3.960 0.005 0.000 0.169 46 G C 0.390 175.285 174.900 -0.009 0.000 1.074 46 G CA -0.347 44.745 45.100 -0.013 0.000 0.796 46 G HN 0.224 nan 8.290 nan 0.000 0.489 47 R N -0.587 119.908 120.500 -0.008 0.000 2.580 47 R HA 0.359 4.702 4.340 0.005 0.000 0.169 47 R C 1.295 177.588 176.300 -0.011 0.000 1.399 47 R CA 0.016 56.110 56.100 -0.010 0.000 1.206 47 R CB 0.129 30.424 30.300 -0.008 0.000 1.215 47 R HN 0.352 nan 8.270 nan 0.000 0.486 48 I N 3.701 124.267 120.570 -0.007 0.000 2.800 48 I HA -0.070 4.102 4.170 0.005 0.000 0.309 48 I C 0.458 176.572 176.117 -0.006 0.000 1.182 48 I CA 0.426 61.723 61.300 -0.004 0.000 1.794 48 I CB -0.432 37.568 38.000 0.000 0.000 1.548 48 I HN 0.180 nan 8.210 nan 0.000 0.850 49 T N 3.608 118.156 114.554 -0.011 0.000 2.902 49 T HA 0.012 4.364 4.350 0.005 0.000 0.301 49 T C 1.559 176.253 174.700 -0.010 0.000 1.012 49 T CA 0.274 62.364 62.100 -0.017 0.000 1.151 49 T CB 0.724 69.576 68.868 -0.028 0.000 0.946 49 T HN 0.802 nan 8.240 nan 0.000 0.542 50 T N 2.972 117.519 114.554 -0.012 0.000 3.014 50 T HA 0.061 4.414 4.350 0.005 0.000 0.263 50 T C 1.173 175.873 174.700 0.000 0.000 1.078 50 T CA 0.169 62.266 62.100 -0.004 0.000 1.135 50 T CB -0.068 68.791 68.868 -0.015 0.000 0.895 50 T HN 0.612 nan 8.240 nan 0.000 0.480 51 R N 3.332 123.814 120.500 -0.030 0.000 2.459 51 R HA 0.038 4.381 4.340 0.005 0.000 0.301 51 R C 0.731 176.945 176.300 -0.142 0.000 1.286 51 R CA -0.473 55.584 56.100 -0.072 0.000 1.046 51 R CB -0.379 29.865 30.300 -0.092 0.000 1.071 51 R HN 0.651 nan 8.270 nan 0.000 0.512 52 H N 2.984 122.035 119.070 -0.031 0.000 2.964 52 H HA -0.129 4.430 4.556 0.005 0.000 0.368 52 H C 1.181 176.499 175.328 -0.015 0.000 1.212 52 H CA 0.501 56.536 56.048 -0.022 0.000 1.421 52 H CB 0.533 30.283 29.762 -0.020 0.000 1.385 52 H HN 0.590 nan 8.280 nan 0.000 0.614 53 I N 0.378 120.902 120.570 -0.077 0.000 4.014 53 I HA -0.415 3.758 4.170 0.005 0.000 0.127 53 I C 1.868 177.949 176.117 -0.059 0.000 0.414 53 I CA 2.893 64.171 61.300 -0.037 0.000 1.230 53 I CB -1.587 36.441 38.000 0.046 0.000 1.086 53 I HN 1.277 nan 8.210 nan 0.000 0.197 54 G N 0.025 108.757 108.800 -0.112 0.000 2.868 54 G HA2 -0.167 3.796 3.960 0.005 0.000 0.368 54 G HA3 -0.167 3.796 3.960 0.005 0.000 0.368 54 G C 2.226 177.086 174.900 -0.066 0.000 1.209 54 G CA 2.332 47.374 45.100 -0.096 0.000 1.065 54 G HN 2.299 nan 8.290 nan 0.000 0.679 55 G N -0.726 108.048 108.800 -0.043 0.000 2.153 55 G HA2 0.184 4.147 3.960 0.005 0.000 0.252 55 G HA3 0.184 4.147 3.960 0.005 0.000 0.252 55 G C 1.307 176.176 174.900 -0.051 0.000 0.994 55 G CA 1.131 46.221 45.100 -0.016 0.000 0.698 55 G HN 2.212 nan 8.290 nan 0.000 0.521 56 G N 0.225 108.953 108.800 -0.120 0.000 2.894 56 G HA2 0.372 4.335 3.960 0.005 0.000 0.265 56 G HA3 0.372 4.335 3.960 0.005 0.000 0.265 56 G C 0.817 175.560 174.900 -0.262 0.000 0.735 56 G CA 0.385 45.394 45.100 -0.152 0.000 2.064 56 G HN 0.626 nan 8.290 nan 0.000 0.590 57 H N 1.154 120.193 119.070 -0.053 0.000 2.849 57 H HA 0.155 4.714 4.556 0.004 0.000 0.178 57 H C 0.712 176.004 175.328 -0.059 0.000 1.509 57 H CA -0.022 55.991 56.048 -0.058 0.000 1.586 57 H CB 0.166 29.885 29.762 -0.072 0.000 1.446 57 H HN 0.118 nan 8.280 nan 0.000 0.793 58 K N 2.877 123.324 120.400 0.078 0.000 2.110 58 K HA -0.160 4.163 4.320 0.005 0.000 0.246 58 K C 1.251 177.847 176.600 -0.007 0.000 1.338 58 K CA 0.368 56.664 56.287 0.015 0.000 1.363 58 K CB 0.041 32.529 32.500 -0.020 0.000 0.786 58 K HN 0.458 nan 8.250 nan 0.000 0.466 59 Q N 1.246 121.039 119.800 -0.010 0.000 1.993 59 Q HA -0.169 4.174 4.340 0.005 0.000 0.202 59 Q C 1.527 177.513 176.000 -0.024 0.000 0.984 59 Q CA 2.364 58.151 55.803 -0.025 0.000 0.837 59 Q CB 0.148 28.867 28.738 -0.031 0.000 0.902 59 Q HN 0.698 nan 8.270 nan 0.000 0.423 60 A N -1.414 121.405 122.820 -0.001 0.000 2.007 60 A HA 0.143 4.466 4.320 0.005 0.000 0.200 60 A C 0.309 177.928 177.584 0.057 0.000 2.019 60 A CA 0.032 52.086 52.037 0.029 0.000 1.002 60 A CB -0.452 18.575 19.000 0.046 0.000 1.213 60 A HN 0.328 nan 8.150 nan 0.000 0.635 61 Y N 1.105 121.380 120.300 -0.041 0.000 2.403 61 Y HA 0.746 5.299 4.550 0.005 0.000 0.323 61 Y C -0.460 175.405 175.900 -0.060 0.000 1.226 61 Y CA -0.981 57.094 58.100 -0.043 0.000 1.235 61 Y CB 0.912 39.353 38.460 -0.031 0.000 1.248 61 Y HN 0.311 nan 8.280 nan 0.000 0.489 62 R N 4.024 124.054 120.500 -0.784 0.000 2.651 62 R HA 0.451 4.794 4.340 0.005 0.000 0.278 62 R C -1.388 174.474 176.300 -0.731 0.000 1.010 62 R CA -0.717 54.921 56.100 -0.769 0.000 0.896 62 R CB 1.734 31.828 30.300 -0.344 0.000 1.211 62 R HN 0.768 nan 8.270 nan 0.000 0.456 63 I N 2.893 123.070 120.570 -0.656 0.000 2.741 63 I HA -0.097 4.076 4.170 0.005 0.000 0.288 63 I C 1.500 177.435 176.117 -0.302 0.000 1.192 63 I CA 0.170 61.166 61.300 -0.506 0.000 1.426 63 I CB 0.513 38.235 38.000 -0.464 0.000 1.367 63 I HN 0.554 nan 8.210 nan 0.000 0.563 64 V N 0.673 120.431 119.914 -0.260 0.000 3.263 64 V HA 0.120 4.243 4.120 0.005 0.000 0.248 64 V C 0.566 176.698 176.094 0.064 0.000 1.145 64 V CA 0.276 62.546 62.300 -0.051 0.000 1.107 64 V CB -0.403 31.426 31.823 0.010 0.000 0.797 64 V HN 0.616 nan 8.190 nan 0.000 0.467 65 D N 1.628 122.074 120.400 0.077 0.000 2.357 65 D HA 0.382 5.025 4.640 0.005 0.000 0.265 65 D C -0.694 175.682 176.300 0.128 0.000 1.334 65 D CA 0.630 54.708 54.000 0.131 0.000 0.984 65 D CB -0.293 40.617 40.800 0.184 0.000 1.077 65 D HN 0.414 nan 8.370 nan 0.000 0.514 66 F N 1.558 121.508 119.950 -0.001 0.000 2.631 66 F HA 0.315 4.844 4.527 0.005 0.000 0.350 66 F C 1.433 177.232 175.800 -0.001 0.000 1.080 66 F CA -0.707 57.287 58.000 -0.010 0.000 1.026 66 F CB 1.115 40.101 39.000 -0.022 0.000 1.347 66 F HN -0.005 nan 8.300 nan 0.000 0.501 67 K N 0.519 121.002 120.400 0.139 0.000 10.859 67 K HA -0.370 3.953 4.320 0.005 0.000 0.526 67 K C 0.312 176.881 176.600 -0.051 0.000 0.383 67 K CA 2.285 58.596 56.287 0.040 0.000 1.942 67 K CB -1.043 31.500 32.500 0.072 0.000 0.770 67 K HN 0.872 nan 8.250 nan 0.000 1.211 68 R N 0.073 120.558 120.500 -0.024 0.000 3.525 68 R HA -0.172 4.170 4.340 0.005 0.000 0.276 68 R C 0.243 176.548 176.300 0.008 0.000 1.116 68 R CA 0.841 56.939 56.100 -0.004 0.000 0.745 68 R CB -1.959 28.325 30.300 -0.027 0.000 1.185 68 R HN 0.365 nan 8.270 nan 0.000 0.454 69 N N 1.189 119.886 118.700 -0.005 0.000 2.446 69 N HA -0.041 4.702 4.740 0.005 0.000 0.179 69 N C 0.548 176.056 175.510 -0.004 0.000 1.054 69 N CA 0.447 53.494 53.050 -0.004 0.000 0.905 69 N CB 0.155 38.638 38.487 -0.006 0.000 0.973 69 N HN 0.301 nan 8.380 nan 0.000 0.448 70 K N 2.365 122.745 120.400 -0.034 0.000 2.036 70 K HA -0.100 4.223 4.320 0.005 0.000 0.246 70 K C 0.422 177.078 176.600 0.094 0.000 1.189 70 K CA 0.219 56.471 56.287 -0.059 0.000 1.255 70 K CB 0.048 32.352 32.500 -0.326 0.000 0.909 70 K HN 0.241 nan 8.250 nan 0.000 0.382 71 D N 2.757 123.202 120.400 0.075 0.000 2.290 71 D HA -0.072 4.571 4.640 0.005 0.000 0.224 71 D C 1.585 177.940 176.300 0.090 0.000 0.967 71 D CA 0.931 54.980 54.000 0.082 0.000 0.893 71 D CB -0.486 40.336 40.800 0.038 0.000 1.037 71 D HN 0.514 nan 8.370 nan 0.000 0.477 72 G N 1.233 110.072 108.800 0.065 0.000 2.394 72 G HA2 0.002 3.965 3.960 0.005 0.000 0.215 72 G HA3 0.002 3.965 3.960 0.005 0.000 0.215 72 G C 1.180 176.123 174.900 0.072 0.000 1.165 72 G CA 0.026 45.158 45.100 0.053 0.000 0.784 72 G HN 0.271 nan 8.290 nan 0.000 0.535 73 I N 3.902 124.533 120.570 0.101 0.000 2.752 73 I HA 0.060 4.233 4.170 0.005 0.000 0.286 73 I C -1.573 174.660 176.117 0.193 0.000 1.180 73 I CA -1.203 60.183 61.300 0.143 0.000 1.404 73 I CB 0.629 38.706 38.000 0.128 0.000 1.389 73 I HN 0.119 nan 8.210 nan 0.000 0.549 74 P HA 0.338 nan 4.420 nan 0.000 0.274 74 P C -0.844 176.439 177.300 -0.028 0.000 1.237 74 P CA -0.288 62.823 63.100 0.019 0.000 0.793 74 P CB 1.564 33.265 31.700 0.002 0.000 0.977 75 A N 0.940 123.655 122.820 -0.174 0.000 2.564 75 A HA 0.792 5.115 4.320 0.005 0.000 0.288 75 A C -0.786 176.683 177.584 -0.192 0.000 1.164 75 A CA -0.531 51.330 52.037 -0.295 0.000 0.712 75 A CB 1.469 20.009 19.000 -0.766 0.000 1.303 75 A HN 0.403 nan 8.150 nan 0.000 0.418 76 V N -2.342 117.470 119.914 -0.170 0.000 3.049 76 V HA 0.729 4.851 4.120 0.005 0.000 0.309 76 V C -0.457 175.564 176.094 -0.121 0.000 1.148 76 V CA -0.943 61.284 62.300 -0.121 0.000 0.990 76 V CB 1.264 33.041 31.823 -0.077 0.000 1.039 76 V HN 0.817 nan 8.190 nan 0.000 0.430 77 V N 3.023 122.879 119.914 -0.096 0.000 2.415 77 V HA 0.186 4.309 4.120 0.005 0.000 0.267 77 V C 1.345 177.394 176.094 -0.075 0.000 1.042 77 V CA 0.228 62.478 62.300 -0.083 0.000 1.000 77 V CB -0.051 31.734 31.823 -0.064 0.000 1.015 77 V HN 1.019 nan 8.190 nan 0.000 0.478 78 E N 3.739 123.886 120.200 -0.087 0.000 2.005 78 E HA 0.033 4.386 4.350 0.005 0.000 0.191 78 E C 0.913 177.455 176.600 -0.097 0.000 0.987 78 E CA 0.897 57.241 56.400 -0.093 0.000 0.814 78 E CB 0.276 29.908 29.700 -0.113 0.000 0.772 78 E HN 0.443 nan 8.360 nan 0.000 0.453 79 R N -0.427 120.008 120.500 -0.109 0.000 2.846 79 R HA 0.471 4.814 4.340 0.005 0.000 0.263 79 R C -1.142 175.126 176.300 -0.053 0.000 1.080 79 R CA -0.778 55.261 56.100 -0.101 0.000 0.961 79 R CB 1.255 31.438 30.300 -0.194 0.000 1.231 79 R HN 0.070 nan 8.270 nan 0.000 0.465 80 L N -1.885 119.328 121.223 -0.016 0.000 2.393 80 L HA 0.724 5.067 4.340 0.005 0.000 0.260 80 L C -0.066 176.856 176.870 0.086 0.000 1.002 80 L CA -0.676 54.188 54.840 0.040 0.000 0.818 80 L CB 1.712 43.796 42.059 0.041 0.000 1.369 80 L HN 0.387 nan 8.230 nan 0.000 0.412 81 E N 0.533 120.825 120.200 0.153 0.000 2.762 81 E HA 0.541 4.894 4.350 0.005 0.000 0.193 81 E C -1.385 175.420 176.600 0.341 0.000 0.700 81 E CA -0.217 56.335 56.400 0.253 0.000 1.196 81 E CB 0.834 30.715 29.700 0.302 0.000 1.804 81 E HN 0.696 nan 8.360 nan 0.000 0.381 82 Y N -0.461 119.927 120.300 0.146 0.000 2.609 82 Y HA 0.605 5.157 4.550 0.004 0.000 0.336 82 Y C -1.917 174.048 175.900 0.110 0.000 1.129 82 Y CA -1.860 56.320 58.100 0.135 0.000 1.040 82 Y CB 1.043 39.575 38.460 0.120 0.000 1.310 82 Y HN 0.346 nan 8.280 nan 0.000 0.460 83 D N 3.682 123.951 120.400 -0.218 0.000 2.420 83 D HA 0.512 5.155 4.640 0.005 0.000 0.255 83 D C -2.285 173.797 176.300 -0.363 0.000 1.185 83 D CA -2.193 51.615 54.000 -0.319 0.000 0.904 83 D CB 1.718 42.424 40.800 -0.156 0.000 1.102 83 D HN 0.303 nan 8.370 nan 0.000 0.534 84 P HA -0.153 nan 4.420 nan 0.000 0.225 84 P C 0.426 177.633 177.300 -0.155 0.000 1.141 84 P CA 0.872 63.799 63.100 -0.289 0.000 0.774 84 P CB 0.138 31.688 31.700 -0.250 0.000 0.760 85 N N -1.288 117.318 118.700 -0.157 0.000 2.405 85 N HA 0.057 4.800 4.740 0.005 0.000 0.175 85 N C 1.379 176.849 175.510 -0.068 0.000 1.051 85 N CA 0.571 53.557 53.050 -0.105 0.000 0.899 85 N CB 0.221 38.632 38.487 -0.127 0.000 1.000 85 N HN 0.240 nan 8.380 nan 0.000 0.451 86 R N 0.018 120.482 120.500 -0.061 0.000 2.541 86 R HA 0.064 4.407 4.340 0.005 0.000 0.332 86 R C 0.591 176.891 176.300 -0.001 0.000 0.951 86 R CA 0.586 56.673 56.100 -0.022 0.000 1.136 86 R CB 0.587 30.881 30.300 -0.009 0.000 1.449 86 R HN 0.162 nan 8.270 nan 0.000 0.531 87 S N -0.695 115.008 115.700 0.005 0.000 3.011 87 S HA -0.285 4.188 4.470 0.005 0.000 0.278 87 S C 0.410 175.068 174.600 0.097 0.000 1.300 87 S CA 0.688 58.932 58.200 0.074 0.000 1.248 87 S CB -1.887 61.369 63.200 0.093 0.000 1.517 87 S HN 0.416 nan 8.310 nan 0.000 0.685 88 A N 1.471 124.316 122.820 0.041 0.000 2.524 88 A HA 0.498 4.821 4.320 0.005 0.000 0.250 88 A C 0.432 178.061 177.584 0.075 0.000 1.078 88 A CA 0.608 52.669 52.037 0.040 0.000 0.761 88 A CB -0.225 18.786 19.000 0.020 0.000 1.012 88 A HN 0.735 nan 8.150 nan 0.000 0.500 89 N N 2.616 121.351 118.700 0.057 0.000 2.605 89 N HA 0.300 5.043 4.740 0.005 0.000 0.258 89 N C -0.728 174.825 175.510 0.072 0.000 1.156 89 N CA 0.112 53.202 53.050 0.067 0.000 1.008 89 N CB -0.432 38.052 38.487 -0.005 0.000 1.354 89 N HN 0.532 nan 8.380 nan 0.000 0.509 90 I N 1.636 122.264 120.570 0.096 0.000 2.488 90 I HA 0.513 4.686 4.170 0.005 0.000 0.299 90 I C 0.464 176.651 176.117 0.117 0.000 0.984 90 I CA -0.828 60.532 61.300 0.100 0.000 1.250 90 I CB 1.732 39.794 38.000 0.104 0.000 1.389 90 I HN 0.407 nan 8.210 nan 0.000 0.488 91 A N 5.900 128.776 122.820 0.093 0.000 2.330 91 A HA 0.874 5.196 4.320 0.005 0.000 0.329 91 A C -1.161 176.451 177.584 0.046 0.000 1.135 91 A CA -0.529 51.540 52.037 0.054 0.000 0.817 91 A CB 1.014 20.018 19.000 0.007 0.000 1.269 91 A HN 0.502 nan 8.150 nan 0.000 0.469 92 L N 1.039 122.242 121.223 -0.034 0.000 2.287 92 L HA 0.536 4.879 4.340 0.005 0.000 0.287 92 L C -0.576 176.216 176.870 -0.129 0.000 1.022 92 L CA -0.142 54.610 54.840 -0.146 0.000 0.814 92 L CB 1.563 43.502 42.059 -0.199 0.000 1.217 92 L HN 0.355 nan 8.230 nan 0.000 0.420 93 V N 4.724 124.561 119.914 -0.130 0.000 2.407 93 V HA 0.385 4.508 4.120 0.005 0.000 0.291 93 V C -0.232 175.803 176.094 -0.097 0.000 1.018 93 V CA -0.556 61.665 62.300 -0.132 0.000 0.842 93 V CB 2.040 33.763 31.823 -0.167 0.000 0.996 93 V HN 0.526 nan 8.190 nan 0.000 0.426 94 L N 5.894 127.059 121.223 -0.096 0.000 2.272 94 L HA 0.494 4.837 4.340 0.005 0.000 0.284 94 L C -0.735 176.109 176.870 -0.042 0.000 1.045 94 L CA -0.627 54.196 54.840 -0.029 0.000 0.842 94 L CB 0.467 42.502 42.059 -0.039 0.000 1.224 94 L HN 0.626 nan 8.230 nan 0.000 0.430 95 Y N 4.867 125.145 120.300 -0.036 0.000 2.754 95 Y HA -0.094 4.459 4.550 0.005 0.000 0.349 95 Y C 1.560 177.447 175.900 -0.021 0.000 1.179 95 Y CA 0.383 58.468 58.100 -0.026 0.000 1.538 95 Y CB 0.264 38.711 38.460 -0.022 0.000 1.200 95 Y HN 0.534 nan 8.280 nan 0.000 0.522 96 K N 1.781 122.244 120.400 0.104 0.000 2.444 96 K HA -0.245 4.078 4.320 0.005 0.000 0.200 96 K C 1.629 178.267 176.600 0.064 0.000 1.045 96 K CA 1.411 57.733 56.287 0.059 0.000 0.934 96 K CB -0.060 32.457 32.500 0.029 0.000 0.756 96 K HN 0.801 nan 8.250 nan 0.000 0.477 97 D N -0.608 119.846 120.400 0.091 0.000 2.178 97 D HA -0.157 4.486 4.640 0.005 0.000 0.201 97 D C 1.268 177.588 176.300 0.035 0.000 0.980 97 D CA 1.792 55.824 54.000 0.053 0.000 0.842 97 D CB 0.096 40.918 40.800 0.036 0.000 0.948 97 D HN 0.317 nan 8.370 nan 0.000 0.472 98 G N 0.363 109.190 108.800 0.045 0.000 2.559 98 G HA2 -0.148 3.815 3.960 0.005 0.000 0.202 98 G HA3 -0.148 3.815 3.960 0.005 0.000 0.202 98 G C -0.195 174.721 174.900 0.026 0.000 0.992 98 G CA 0.032 45.148 45.100 0.027 0.000 0.764 98 G HN 0.490 nan 8.290 nan 0.000 0.525 99 E N 0.342 120.570 120.200 0.047 0.000 2.238 99 E HA 0.705 5.058 4.350 0.005 0.000 0.267 99 E C -0.340 176.317 176.600 0.096 0.000 0.887 99 E CA -0.928 55.494 56.400 0.037 0.000 0.769 99 E CB 1.397 31.072 29.700 -0.041 0.000 1.187 99 E HN 0.190 nan 8.360 nan 0.000 0.416 100 R N 2.673 123.202 120.500 0.048 0.000 2.514 100 R HA 0.541 4.884 4.340 0.005 0.000 0.301 100 R C -0.550 175.753 176.300 0.005 0.000 0.962 100 R CA -0.855 55.253 56.100 0.014 0.000 0.882 100 R CB 1.245 31.512 30.300 -0.055 0.000 1.143 100 R HN 0.399 nan 8.270 nan 0.000 0.452 101 R N 1.798 122.290 120.500 -0.013 0.000 2.734 101 R HA 0.273 4.615 4.340 0.005 0.000 0.271 101 R C -1.525 174.761 176.300 -0.023 0.000 1.021 101 R CA -0.948 55.198 56.100 0.077 0.000 0.893 101 R CB 1.066 31.532 30.300 0.277 0.000 1.244 101 R HN 0.571 nan 8.270 nan 0.000 0.464 102 Y N 1.487 121.830 120.300 0.073 0.000 2.402 102 Y HA 0.528 5.081 4.550 0.005 0.000 0.332 102 Y C 0.525 176.428 175.900 0.006 0.000 0.960 102 Y CA -0.508 57.617 58.100 0.041 0.000 1.228 102 Y CB 1.070 39.560 38.460 0.051 0.000 1.120 102 Y HN 0.220 nan 8.280 nan 0.000 0.491 103 I N 4.934 125.576 120.570 0.121 0.000 2.412 103 I HA 0.298 4.471 4.170 0.005 0.000 0.296 103 I C -0.076 176.046 176.117 0.009 0.000 0.987 103 I CA -1.302 60.014 61.300 0.028 0.000 1.180 103 I CB 1.799 39.790 38.000 -0.014 0.000 1.340 103 I HN 0.511 nan 8.210 nan 0.000 0.455 104 L N 3.937 125.130 121.223 -0.051 0.000 2.477 104 L HA 0.622 4.965 4.340 0.005 0.000 0.272 104 L C -0.124 176.745 176.870 -0.003 0.000 1.157 104 L CA -0.058 54.756 54.840 -0.044 0.000 0.889 104 L CB 0.370 42.352 42.059 -0.129 0.000 1.158 104 L HN 0.706 nan 8.230 nan 0.000 0.473 105 A N 6.006 128.863 122.820 0.062 0.000 2.356 105 A HA 0.938 5.261 4.320 0.005 0.000 0.323 105 A C -2.546 175.077 177.584 0.065 0.000 1.119 105 A CA -1.750 50.322 52.037 0.059 0.000 0.790 105 A CB 1.342 20.358 19.000 0.026 0.000 1.273 105 A HN 0.724 nan 8.150 nan 0.000 0.452 106 P HA 0.186 nan 4.420 nan 0.000 0.276 106 P C 0.322 177.613 177.300 -0.015 0.000 1.261 106 P CA -0.324 62.776 63.100 0.001 0.000 0.800 106 P CB 0.918 32.625 31.700 0.011 0.000 1.066 107 K N 1.348 121.729 120.400 -0.031 0.000 2.169 107 K HA -0.207 4.116 4.320 0.005 0.000 0.213 107 K C 1.243 177.830 176.600 -0.023 0.000 1.050 107 K CA 2.600 58.863 56.287 -0.039 0.000 0.935 107 K CB -1.127 31.354 32.500 -0.031 0.000 0.722 107 K HN 0.756 nan 8.250 nan 0.000 0.468 108 G N -0.889 107.906 108.800 -0.007 0.000 5.432 108 G HA2 0.144 4.107 3.960 0.005 0.000 0.221 108 G HA3 0.144 4.107 3.960 0.005 0.000 0.221 108 G C -1.157 173.743 174.900 0.000 0.000 0.809 108 G CA -0.241 44.860 45.100 0.001 0.000 0.700 108 G HN 0.216 nan 8.290 nan 0.000 0.367 109 L N 1.533 122.755 121.223 -0.002 0.000 2.699 109 L HA 0.459 4.801 4.340 0.005 0.000 0.283 109 L C 0.173 177.035 176.870 -0.014 0.000 1.166 109 L CA 0.416 55.252 54.840 -0.007 0.000 1.043 109 L CB -0.843 41.213 42.059 -0.005 0.000 1.369 109 L HN 0.111 nan 8.230 nan 0.000 0.462 110 K N 3.125 123.516 120.400 -0.014 0.000 2.399 110 K HA 0.909 5.232 4.320 0.005 0.000 0.260 110 K C 0.036 176.625 176.600 -0.019 0.000 1.049 110 K CA -0.345 55.930 56.287 -0.019 0.000 0.890 110 K CB 2.075 34.567 32.500 -0.013 0.000 1.430 110 K HN 0.335 nan 8.250 nan 0.000 0.459 111 A N -0.613 122.193 122.820 -0.022 0.000 3.042 111 A HA -0.022 4.301 4.320 0.005 0.000 0.205 111 A C 0.866 178.436 177.584 -0.023 0.000 2.174 111 A CA 0.372 52.397 52.037 -0.020 0.000 1.926 111 A CB -1.345 17.645 19.000 -0.016 0.000 0.286 111 A HN 0.736 nan 8.150 nan 0.000 0.551 112 G N 0.547 109.329 108.800 -0.031 0.000 3.424 112 G HA2 0.408 4.371 3.960 0.005 0.000 0.263 112 G HA3 0.408 4.371 3.960 0.005 0.000 0.263 112 G C 0.293 175.165 174.900 -0.046 0.000 1.310 112 G CA 1.294 46.370 45.100 -0.041 0.000 1.089 112 G HN 0.850 nan 8.290 nan 0.000 0.534 113 D N -0.659 119.719 120.400 -0.037 0.000 3.565 113 D HA -0.208 4.435 4.640 0.005 0.000 0.257 113 D C 0.476 176.751 176.300 -0.041 0.000 1.938 113 D CA 1.100 55.079 54.000 -0.035 0.000 1.130 113 D CB -0.252 40.527 40.800 -0.035 0.000 0.859 113 D HN 0.362 nan 8.370 nan 0.000 1.039 114 Q N -0.361 119.414 119.800 -0.042 0.000 2.129 114 Q HA 0.289 4.632 4.340 0.005 0.000 0.274 114 Q C -0.548 175.419 176.000 -0.054 0.000 0.854 114 Q CA -0.445 55.333 55.803 -0.042 0.000 1.123 114 Q CB 0.636 29.358 28.738 -0.027 0.000 1.226 114 Q HN 0.284 nan 8.270 nan 0.000 0.454 115 I N 3.500 124.022 120.570 -0.080 0.000 2.872 115 I HA -0.137 4.036 4.170 0.005 0.000 0.287 115 I C 0.458 176.514 176.117 -0.101 0.000 1.197 115 I CA 1.293 62.533 61.300 -0.100 0.000 1.390 115 I CB -1.182 36.728 38.000 -0.150 0.000 1.400 115 I HN 0.385 nan 8.210 nan 0.000 0.544 116 Q N 4.514 124.281 119.800 -0.056 0.000 2.482 116 Q HA 0.679 5.021 4.340 0.005 0.000 0.286 116 Q C -1.405 174.593 176.000 -0.003 0.000 1.007 116 Q CA -0.837 54.952 55.803 -0.024 0.000 0.801 116 Q CB 2.472 31.203 28.738 -0.012 0.000 1.455 116 Q HN 0.461 nan 8.270 nan 0.000 0.398 117 S N -0.302 115.410 115.700 0.019 0.000 2.921 117 S HA 0.993 5.466 4.470 0.005 0.000 0.315 117 S C -0.825 173.789 174.600 0.024 0.000 1.087 117 S CA 0.032 58.244 58.200 0.020 0.000 0.877 117 S CB 1.669 64.882 63.200 0.023 0.000 1.340 117 S HN 1.560 nan 8.310 nan 0.000 0.622 118 G N -0.088 108.724 108.800 0.020 0.000 2.521 118 G HA2 0.121 4.083 3.960 0.005 0.000 0.589 118 G HA3 0.121 4.083 3.960 0.005 0.000 0.589 118 G C -1.326 173.581 174.900 0.012 0.000 1.501 118 G CA -0.443 44.667 45.100 0.016 0.000 0.887 118 G HN 0.973 nan 8.290 nan 0.000 0.654 119 V N 3.855 123.773 119.914 0.008 0.000 2.434 119 V HA 0.160 4.283 4.120 0.005 0.000 0.281 119 V C 1.516 177.615 176.094 0.008 0.000 1.005 119 V CA 1.420 63.723 62.300 0.006 0.000 1.089 119 V CB 0.534 32.358 31.823 0.001 0.000 0.978 119 V HN 0.997 nan 8.190 nan 0.000 0.474 120 D N 3.278 123.684 120.400 0.011 0.000 2.889 120 D HA -0.363 4.279 4.640 0.005 0.000 0.201 120 D C 1.616 177.923 176.300 0.012 0.000 1.093 120 D CA 1.764 55.773 54.000 0.014 0.000 1.006 120 D CB -0.696 40.113 40.800 0.015 0.000 1.104 120 D HN 0.752 nan 8.370 nan 0.000 0.397 121 A N 0.624 123.451 122.820 0.011 0.000 1.930 121 A HA 0.357 4.680 4.320 0.005 0.000 0.217 121 A C 1.272 178.862 177.584 0.010 0.000 1.175 121 A CA 1.893 53.936 52.037 0.010 0.000 0.627 121 A CB 0.132 19.138 19.000 0.010 0.000 0.815 121 A HN 0.590 nan 8.150 nan 0.000 0.443 122 A N -1.859 120.967 122.820 0.011 0.000 2.527 122 A HA 0.725 5.048 4.320 0.005 0.000 0.293 122 A C 0.150 177.740 177.584 0.011 0.000 1.117 122 A CA -0.123 51.919 52.037 0.009 0.000 0.723 122 A CB 0.953 19.957 19.000 0.008 0.000 1.313 122 A HN 0.446 nan 8.150 nan 0.000 0.411 123 I N -0.972 119.604 120.570 0.009 0.000 4.864 123 I HA 0.198 4.371 4.170 0.005 0.000 0.337 123 I C 0.143 176.266 176.117 0.010 0.000 1.283 123 I CA 0.328 61.635 61.300 0.011 0.000 1.350 123 I CB -0.176 37.832 38.000 0.012 0.000 1.412 123 I HN 0.758 nan 8.210 nan 0.000 0.487 124 K N 3.023 123.425 120.400 0.004 0.000 2.440 124 K HA 0.081 4.403 4.320 0.005 0.000 0.270 124 K C -2.153 174.448 176.600 0.001 0.000 0.980 124 K CA -1.090 55.197 56.287 0.001 0.000 0.953 124 K CB -0.348 32.147 32.500 -0.007 0.000 0.925 124 K HN -0.008 nan 8.250 nan 0.000 0.497 125 P HA -0.119 nan 4.420 nan 0.000 0.245 125 P C -0.638 176.652 177.300 -0.018 0.000 1.123 125 P CA 0.652 63.753 63.100 0.001 0.000 0.853 125 P CB -0.011 31.691 31.700 0.004 0.000 0.786 126 G N 3.174 111.963 108.800 -0.018 0.000 2.738 126 G HA2 0.260 4.223 3.960 0.005 0.000 0.281 126 G HA3 0.260 4.223 3.960 0.005 0.000 0.281 126 G C 0.339 175.228 174.900 -0.018 0.000 1.527 126 G CA -0.400 44.688 45.100 -0.021 0.000 1.132 126 G HN 0.249 nan 8.290 nan 0.000 0.569 127 N N 0.316 119.000 118.700 -0.026 0.000 1.574 127 N HA -0.310 4.432 4.740 0.005 0.000 0.142 127 N C 1.109 176.609 175.510 -0.017 0.000 0.334 127 N CA 2.606 55.658 53.050 0.004 0.000 1.233 127 N CB -1.071 37.470 38.487 0.090 0.000 1.379 127 N HN 1.043 nan 8.380 nan 0.000 0.418 128 T N -1.354 113.197 114.554 -0.004 0.000 2.907 128 T HA 0.687 5.040 4.350 0.005 0.000 0.292 128 T C -0.661 174.037 174.700 -0.004 0.000 1.043 128 T CA -0.875 61.211 62.100 -0.023 0.000 1.003 128 T CB 2.284 71.131 68.868 -0.035 0.000 1.084 128 T HN 0.540 nan 8.240 nan 0.000 0.483 129 L N 2.216 123.438 121.223 -0.003 0.000 2.526 129 L HA 0.656 4.999 4.340 0.005 0.000 0.263 129 L C -2.965 173.911 176.870 0.009 0.000 0.943 129 L CA -1.723 53.121 54.840 0.006 0.000 0.859 129 L CB 2.315 44.379 42.059 0.008 0.000 1.313 129 L HN 0.481 nan 8.230 nan 0.000 0.406 130 P HA 0.206 nan 4.420 nan 0.000 0.276 130 P C 0.255 177.569 177.300 0.024 0.000 1.235 130 P CA -0.197 62.909 63.100 0.011 0.000 0.772 130 P CB 0.943 32.643 31.700 -0.000 0.000 0.871 131 M N 2.686 122.307 119.600 0.035 0.000 2.476 131 M HA -0.052 4.431 4.480 0.005 0.000 0.262 131 M C 1.842 178.187 176.300 0.075 0.000 1.079 131 M CA 1.206 56.537 55.300 0.052 0.000 1.104 131 M CB -0.352 32.284 32.600 0.059 0.000 1.409 131 M HN 0.334 nan 8.290 nan 0.000 0.467 132 R N -0.383 120.166 120.500 0.081 0.000 2.325 132 R HA 0.068 4.411 4.340 0.005 0.000 0.214 132 R C 0.048 176.407 176.300 0.099 0.000 0.961 132 R CA 0.750 56.930 56.100 0.134 0.000 1.086 132 R CB -0.522 29.835 30.300 0.096 0.000 1.037 132 R HN 0.383 nan 8.270 nan 0.000 0.493 133 N N 0.156 118.893 118.700 0.061 0.000 2.168 133 N HA 0.157 4.900 4.740 0.005 0.000 0.216 133 N C -0.383 175.150 175.510 0.038 0.000 1.259 133 N CA -0.303 52.773 53.050 0.043 0.000 0.902 133 N CB 0.674 39.177 38.487 0.025 0.000 1.079 133 N HN 0.193 nan 8.380 nan 0.000 0.507 134 I N -1.978 118.616 120.570 0.040 0.000 3.023 134 I HA 0.669 4.842 4.170 0.005 0.000 0.312 134 I C -2.252 173.887 176.117 0.036 0.000 1.056 134 I CA -2.517 58.803 61.300 0.034 0.000 1.033 134 I CB 0.103 38.121 38.000 0.030 0.000 1.233 134 I HN -0.196 nan 8.210 nan 0.000 0.462 135 P HA 0.223 nan 4.420 nan 0.000 0.282 135 P C -0.893 176.422 177.300 0.025 0.000 1.286 135 P CA -0.211 62.903 63.100 0.024 0.000 0.777 135 P CB 0.713 32.423 31.700 0.017 0.000 1.184 136 V N -0.391 119.534 119.914 0.018 0.000 2.357 136 V HA 0.689 4.812 4.120 0.005 0.000 0.284 136 V C 0.718 176.821 176.094 0.015 0.000 1.018 136 V CA -0.000 62.310 62.300 0.017 0.000 0.841 136 V CB 0.699 32.527 31.823 0.008 0.000 0.991 136 V HN 1.000 nan 8.190 nan 0.000 0.437 137 G N 2.335 111.148 108.800 0.022 0.000 2.708 137 G HA2 0.461 4.423 3.960 0.005 0.000 0.289 137 G HA3 0.461 4.423 3.960 0.005 0.000 0.289 137 G C 0.560 175.475 174.900 0.026 0.000 1.416 137 G CA 0.105 45.215 45.100 0.017 0.000 0.829 137 G HN 0.421 nan 8.290 nan 0.000 0.480 138 S N -0.576 115.127 115.700 0.006 0.000 2.368 138 S HA -0.122 4.351 4.470 0.005 0.000 0.226 138 S C 1.598 176.285 174.600 0.144 0.000 1.044 138 S CA 2.000 60.206 58.200 0.010 0.000 1.062 138 S CB -0.492 62.617 63.200 -0.151 0.000 0.931 138 S HN 1.031 nan 8.310 nan 0.000 0.440 139 T N -0.365 114.281 114.554 0.153 0.000 2.856 139 T HA 0.592 4.945 4.350 0.005 0.000 0.292 139 T C 0.525 175.298 174.700 0.121 0.000 0.980 139 T CA -0.613 61.599 62.100 0.186 0.000 1.091 139 T CB 1.755 70.715 68.868 0.153 0.000 0.936 139 T HN 0.015 nan 8.240 nan 0.000 0.503 140 V N 0.787 120.773 119.914 0.121 0.000 3.602 140 V HA 0.150 4.273 4.120 0.005 0.000 0.186 140 V C 0.968 177.152 176.094 0.150 0.000 1.444 140 V CA 0.594 62.959 62.300 0.107 0.000 1.221 140 V CB -0.794 31.083 31.823 0.090 0.000 1.180 140 V HN 1.107 nan 8.190 nan 0.000 0.554 141 H N 0.949 120.020 119.070 0.002 0.000 4.588 141 H HA -0.287 4.272 4.556 0.005 0.000 0.077 141 H C 1.684 176.995 175.328 -0.028 0.000 0.621 141 H CA 2.404 58.436 56.048 -0.027 0.000 0.984 141 H CB -1.487 28.251 29.762 -0.041 0.000 0.679 141 H HN 0.435 nan 8.280 nan 0.000 0.825 142 N N 1.853 120.524 118.700 -0.049 0.000 2.058 142 N HA -0.055 4.688 4.740 0.005 0.000 0.191 142 N C 0.038 175.533 175.510 -0.024 0.000 1.037 142 N CA 2.386 55.358 53.050 -0.131 0.000 0.848 142 N CB -0.079 38.300 38.487 -0.180 0.000 1.021 142 N HN 0.452 nan 8.380 nan 0.000 0.422 143 V N 1.842 121.758 119.914 0.003 0.000 5.008 143 V HA -0.206 3.917 4.120 0.005 0.000 0.396 143 V C -0.625 175.484 176.094 0.025 0.000 0.688 143 V CA 0.556 62.871 62.300 0.025 0.000 1.527 143 V CB -1.070 30.780 31.823 0.045 0.000 1.817 143 V HN 0.430 nan 8.190 nan 0.000 0.473 144 E N 6.349 126.561 120.200 0.019 0.000 2.752 144 E HA -0.095 4.258 4.350 0.005 0.000 0.241 144 E C 1.470 178.094 176.600 0.041 0.000 1.016 144 E CA 0.616 57.035 56.400 0.031 0.000 0.952 144 E CB 0.299 30.014 29.700 0.024 0.000 0.921 144 E HN 0.918 nan 8.360 nan 0.000 0.515 145 M N 1.954 121.586 119.600 0.053 0.000 2.426 145 M HA -0.171 4.312 4.480 0.005 0.000 0.261 145 M C 0.348 176.673 176.300 0.043 0.000 1.068 145 M CA 1.506 56.837 55.300 0.052 0.000 1.066 145 M CB -0.410 32.228 32.600 0.063 0.000 1.399 145 M HN 0.275 nan 8.290 nan 0.000 0.449 146 K N -2.125 118.299 120.400 0.039 0.000 2.579 146 K HA 0.496 4.819 4.320 0.005 0.000 0.284 146 K C -2.914 173.703 176.600 0.027 0.000 0.990 146 K CA -1.582 54.723 56.287 0.031 0.000 0.880 146 K CB 0.732 33.248 32.500 0.028 0.000 1.488 146 K HN -0.398 nan 8.250 nan 0.000 0.425 147 P HA -0.199 nan 4.420 nan 0.000 0.216 147 P C 0.839 178.147 177.300 0.014 0.000 1.154 147 P CA 2.257 65.366 63.100 0.014 0.000 0.865 147 P CB 0.078 31.782 31.700 0.007 0.000 0.789 148 G N -2.127 106.683 108.800 0.017 0.000 2.944 148 G HA2 -0.016 3.947 3.960 0.005 0.000 0.223 148 G HA3 -0.016 3.947 3.960 0.005 0.000 0.223 148 G C 1.377 176.297 174.900 0.032 0.000 1.071 148 G CA 0.084 45.195 45.100 0.019 0.000 0.806 148 G HN 0.099 nan 8.290 nan 0.000 0.538 149 K N 1.005 121.427 120.400 0.036 0.000 2.089 149 K HA 0.158 4.481 4.320 0.005 0.000 0.210 149 K C 0.972 177.623 176.600 0.085 0.000 1.048 149 K CA 1.490 57.805 56.287 0.047 0.000 0.926 149 K CB -0.472 32.054 32.500 0.042 0.000 0.714 149 K HN 0.690 nan 8.250 nan 0.000 0.448 150 G N -2.377 106.484 108.800 0.102 0.000 2.307 150 G HA2 0.325 4.288 3.960 0.005 0.000 0.348 150 G HA3 0.325 4.288 3.960 0.005 0.000 0.348 150 G C -0.158 174.828 174.900 0.143 0.000 1.603 150 G CA -0.548 44.662 45.100 0.183 0.000 0.961 150 G HN 0.436 nan 8.290 nan 0.000 0.686 151 G N -0.666 108.179 108.800 0.074 0.000 2.647 151 G HA2 0.387 4.349 3.960 0.005 0.000 0.234 151 G HA3 0.387 4.349 3.960 0.005 0.000 0.234 151 G C 0.839 175.799 174.900 0.100 0.000 1.252 151 G CA 0.860 45.969 45.100 0.016 0.000 0.846 151 G HN 0.952 nan 8.290 nan 0.000 0.589 152 Q N 0.346 120.188 119.800 0.069 0.000 2.134 152 Q HA 0.117 4.460 4.340 0.005 0.000 0.195 152 Q C 0.693 176.746 176.000 0.089 0.000 0.958 152 Q CA 0.477 56.330 55.803 0.083 0.000 0.840 152 Q CB -0.019 28.759 28.738 0.066 0.000 0.918 152 Q HN 0.474 nan 8.270 nan 0.000 0.467 153 L N 1.553 122.825 121.223 0.082 0.000 2.272 153 L HA 0.395 4.738 4.340 0.005 0.000 0.284 153 L C 0.162 177.078 176.870 0.077 0.000 1.045 153 L CA -0.517 54.386 54.840 0.106 0.000 0.842 153 L CB 1.445 43.611 42.059 0.180 0.000 1.224 153 L HN 0.158 nan 8.230 nan 0.000 0.430 154 A N 4.295 127.160 122.820 0.075 0.000 2.291 154 A HA 0.143 4.466 4.320 0.005 0.000 0.220 154 A C 0.622 178.244 177.584 0.064 0.000 1.262 154 A CA 0.080 52.137 52.037 0.033 0.000 0.867 154 A CB -0.475 18.609 19.000 0.141 0.000 0.888 154 A HN 0.650 nan 8.150 nan 0.000 0.487 155 R N -1.504 119.071 120.500 0.125 0.000 2.739 155 R HA 0.406 4.749 4.340 0.005 0.000 0.271 155 R C -0.962 175.394 176.300 0.095 0.000 1.010 155 R CA 0.080 56.242 56.100 0.103 0.000 0.897 155 R CB 0.064 30.382 30.300 0.030 0.000 1.236 155 R HN 0.171 nan 8.270 nan 0.000 0.466 156 S N -0.242 115.450 115.700 -0.013 0.000 2.481 156 S HA 0.334 4.807 4.470 0.005 0.000 0.243 156 S C 0.928 175.401 174.600 -0.212 0.000 1.152 156 S CA -0.121 57.936 58.200 -0.239 0.000 1.168 156 S CB 0.595 63.747 63.200 -0.079 0.000 0.835 156 S HN 0.747 nan 8.310 nan 0.000 0.474 157 A N 1.147 123.865 122.820 -0.170 0.000 2.167 157 A HA 0.553 4.876 4.320 0.005 0.000 0.214 157 A C 1.776 179.261 177.584 -0.165 0.000 1.151 157 A CA 0.768 52.728 52.037 -0.128 0.000 0.735 157 A CB -0.578 18.380 19.000 -0.070 0.000 0.802 157 A HN 1.437 nan 8.150 nan 0.000 0.467 158 G N -2.695 105.940 108.800 -0.276 0.000 2.425 158 G HA2 -0.150 3.812 3.960 0.005 0.000 0.177 158 G HA3 -0.150 3.812 3.960 0.005 0.000 0.177 158 G C 0.488 175.094 174.900 -0.489 0.000 0.999 158 G CA 0.225 45.112 45.100 -0.355 0.000 0.723 158 G HN 0.453 nan 8.290 nan 0.000 0.491 159 T N 2.276 116.618 114.554 -0.353 0.000 3.802 159 T HA 0.228 4.581 4.350 0.005 0.000 0.243 159 T C 0.648 175.266 174.700 -0.138 0.000 0.934 159 T CA -0.216 61.778 62.100 -0.177 0.000 0.931 159 T CB -0.888 67.930 68.868 -0.084 0.000 1.167 159 T HN 0.382 nan 8.240 nan 0.000 0.655 160 Y N 1.284 121.558 120.300 -0.044 0.000 2.922 160 Y HA -0.094 4.459 4.550 0.004 0.000 0.374 160 Y C 1.709 177.607 175.900 -0.003 0.000 1.255 160 Y CA -0.440 57.645 58.100 -0.026 0.000 1.624 160 Y CB -0.097 38.350 38.460 -0.022 0.000 1.122 160 Y HN 0.281 nan 8.280 nan 0.000 0.552 161 V N 0.141 120.143 119.914 0.146 0.000 3.471 161 V HA 0.043 4.166 4.120 0.005 0.000 0.258 161 V C 0.622 176.770 176.094 0.090 0.000 1.192 161 V CA 0.407 62.767 62.300 0.101 0.000 1.116 161 V CB -0.055 31.814 31.823 0.077 0.000 0.792 161 V HN 0.921 nan 8.190 nan 0.000 0.459 162 Q N 0.788 120.647 119.800 0.097 0.000 2.416 162 Q HA -0.169 4.174 4.340 0.005 0.000 0.353 162 Q C -0.435 175.593 176.000 0.047 0.000 1.408 162 Q CA 0.177 56.018 55.803 0.063 0.000 0.939 162 Q CB -0.966 27.800 28.738 0.046 0.000 1.112 162 Q HN 0.813 nan 8.270 nan 0.000 0.321 163 I N 3.122 123.719 120.570 0.045 0.000 2.775 163 I HA -0.002 4.171 4.170 0.005 0.000 0.290 163 I C 1.009 177.140 176.117 0.023 0.000 1.203 163 I CA 0.025 61.347 61.300 0.037 0.000 1.433 163 I CB 0.234 38.257 38.000 0.039 0.000 1.354 163 I HN 0.279 nan 8.210 nan 0.000 0.579 164 V N 3.329 123.254 119.914 0.019 0.000 2.612 164 V HA 0.603 4.726 4.120 0.005 0.000 0.301 164 V C 0.746 176.836 176.094 -0.007 0.000 1.046 164 V CA -0.385 61.917 62.300 0.004 0.000 0.946 164 V CB 1.277 33.101 31.823 0.001 0.000 1.003 164 V HN 0.897 nan 8.190 nan 0.000 0.459 165 A N 3.000 125.807 122.820 -0.022 0.000 1.841 165 A HA 0.096 4.419 4.320 0.005 0.000 0.214 165 A C 1.715 179.259 177.584 -0.066 0.000 1.195 165 A CA 1.087 53.104 52.037 -0.032 0.000 0.611 165 A CB -0.237 18.742 19.000 -0.036 0.000 0.835 165 A HN 0.743 nan 8.150 nan 0.000 0.443 166 R N -0.174 120.270 120.500 -0.094 0.000 2.616 166 R HA 0.152 4.495 4.340 0.005 0.000 0.427 166 R C -1.172 175.042 176.300 -0.143 0.000 1.030 166 R CA -0.435 55.566 56.100 -0.166 0.000 1.133 166 R CB -0.800 29.410 30.300 -0.151 0.000 1.444 166 R HN 0.522 nan 8.270 nan 0.000 0.578 167 D N 0.926 121.273 120.400 -0.088 0.000 2.356 167 D HA 0.110 4.753 4.640 0.005 0.000 0.272 167 D C 1.058 177.333 176.300 -0.042 0.000 1.337 167 D CA 1.133 55.103 54.000 -0.051 0.000 0.970 167 D CB 0.275 41.062 40.800 -0.022 0.000 1.092 167 D HN 0.464 nan 8.370 nan 0.000 0.516 168 G N 3.686 112.459 108.800 -0.045 0.000 2.390 168 G HA2 -0.026 3.936 3.960 0.005 0.000 0.299 168 G HA3 -0.026 3.936 3.960 0.005 0.000 0.299 168 G C 0.559 175.445 174.900 -0.023 0.000 1.002 168 G CA 0.498 45.581 45.100 -0.029 0.000 0.979 168 G HN 1.708 nan 8.290 nan 0.000 0.513 169 A N -1.591 121.183 122.820 -0.077 0.000 1.641 169 A HA 0.114 4.437 4.320 0.005 0.000 0.211 169 A C 1.012 178.613 177.584 0.029 0.000 1.300 169 A CA 0.991 52.963 52.037 -0.109 0.000 0.653 169 A CB -1.879 17.128 19.000 0.011 0.000 1.164 169 A HN 2.067 nan 8.150 nan 0.000 0.206 170 Y N -2.089 118.213 120.300 0.004 0.000 4.851 170 Y HA -0.391 4.162 4.550 0.005 0.000 0.233 170 Y C 1.311 177.216 175.900 0.009 0.000 0.988 170 Y CA 1.856 59.960 58.100 0.007 0.000 1.974 170 Y CB -2.263 36.201 38.460 0.007 0.000 1.524 170 Y HN 1.770 nan 8.280 nan 0.000 0.525 171 V N -1.033 118.952 119.914 0.117 0.000 2.287 171 V HA 0.457 4.580 4.120 0.005 0.000 0.246 171 V C 0.455 176.582 176.094 0.056 0.000 1.165 171 V CA 0.421 62.772 62.300 0.084 0.000 1.088 171 V CB 0.729 32.591 31.823 0.065 0.000 1.242 171 V HN 0.270 nan 8.190 nan 0.000 0.497 172 T N 4.150 118.739 114.554 0.060 0.000 2.735 172 T HA 0.812 5.164 4.350 0.005 0.000 0.262 172 T C -0.243 174.484 174.700 0.045 0.000 0.955 172 T CA -0.344 61.784 62.100 0.047 0.000 1.022 172 T CB 0.608 69.509 68.868 0.055 0.000 1.455 172 T HN 0.860 nan 8.240 nan 0.000 0.583 173 L N 0.002 121.251 121.223 0.044 0.000 0.584 173 L HA -0.081 4.262 4.340 0.005 0.000 0.356 173 L C -0.361 176.535 176.870 0.042 0.000 0.953 173 L CA -0.060 54.807 54.840 0.046 0.000 1.223 173 L CB -0.233 41.857 42.059 0.052 0.000 0.011 173 L HN 0.760 nan 8.230 nan 0.000 0.091 174 R N 2.514 123.041 120.500 0.046 0.000 2.797 174 R HA 0.538 4.881 4.340 0.005 0.000 0.274 174 R C -1.420 174.911 176.300 0.053 0.000 1.652 174 R CA -0.633 55.494 56.100 0.045 0.000 1.175 174 R CB 0.721 31.042 30.300 0.035 0.000 1.283 174 R HN 0.440 nan 8.270 nan 0.000 0.513 175 L N 1.687 122.943 121.223 0.055 0.000 2.365 175 L HA 0.621 4.963 4.340 0.005 0.000 0.273 175 L C 1.076 177.977 176.870 0.052 0.000 1.000 175 L CA -0.930 53.944 54.840 0.058 0.000 0.819 175 L CB 1.391 43.485 42.059 0.058 0.000 1.284 175 L HN 0.546 nan 8.230 nan 0.000 0.418 176 R N 2.895 123.425 120.500 0.051 0.000 2.324 176 R HA -0.326 4.017 4.340 0.005 0.000 0.193 176 R C 1.415 177.738 176.300 0.039 0.000 0.998 176 R CA 2.863 58.989 56.100 0.044 0.000 0.222 176 R CB -1.482 28.843 30.300 0.042 0.000 0.607 176 R HN 0.877 nan 8.270 nan 0.000 0.227 177 S N -1.342 114.380 115.700 0.037 0.000 2.540 177 S HA 0.421 4.893 4.470 0.005 0.000 0.218 177 S C 0.156 174.776 174.600 0.034 0.000 0.977 177 S CA 0.267 58.486 58.200 0.031 0.000 0.918 177 S CB 1.353 64.570 63.200 0.029 0.000 0.806 177 S HN 0.778 nan 8.310 nan 0.000 0.496 178 G N 2.333 111.159 108.800 0.044 0.000 3.627 178 G HA2 0.212 4.174 3.960 0.005 0.000 0.295 178 G HA3 0.212 4.174 3.960 0.005 0.000 0.295 178 G C 0.006 174.942 174.900 0.061 0.000 2.784 178 G CA -0.610 44.522 45.100 0.052 0.000 0.644 178 G HN 0.179 nan 8.290 nan 0.000 0.341 179 E N 1.282 121.525 120.200 0.072 0.000 2.495 179 E HA -0.041 4.312 4.350 0.005 0.000 0.204 179 E C 0.607 177.250 176.600 0.071 0.000 1.163 179 E CA 0.264 56.706 56.400 0.070 0.000 0.922 179 E CB -0.067 29.677 29.700 0.074 0.000 0.918 179 E HN 0.579 nan 8.360 nan 0.000 0.537 180 M N 0.652 120.296 119.600 0.074 0.000 3.189 180 M HA 0.264 4.746 4.480 0.005 0.000 0.365 180 M C 0.758 177.091 176.300 0.056 0.000 1.447 180 M CA -0.579 54.760 55.300 0.066 0.000 0.739 180 M CB 0.972 33.622 32.600 0.084 0.000 1.411 180 M HN -0.174 nan 8.290 nan 0.000 0.494 181 R N 1.926 122.457 120.500 0.051 0.000 2.117 181 R HA -0.072 4.271 4.340 0.005 0.000 0.243 181 R C 0.866 177.192 176.300 0.044 0.000 1.143 181 R CA 1.280 57.408 56.100 0.046 0.000 0.968 181 R CB -0.070 30.258 30.300 0.047 0.000 0.863 181 R HN 0.372 nan 8.270 nan 0.000 0.444 182 K N -0.092 120.334 120.400 0.043 0.000 2.905 182 K HA -0.164 4.159 4.320 0.005 0.000 0.256 182 K C 0.140 176.767 176.600 0.046 0.000 1.008 182 K CA 1.059 57.372 56.287 0.043 0.000 0.752 182 K CB -2.722 29.801 32.500 0.038 0.000 1.216 182 K HN 0.369 nan 8.250 nan 0.000 0.479 183 V N -0.668 119.273 119.914 0.046 0.000 2.617 183 V HA 0.041 4.164 4.120 0.005 0.000 0.304 183 V C 0.905 177.032 176.094 0.055 0.000 1.040 183 V CA -0.180 62.147 62.300 0.046 0.000 1.149 183 V CB 0.445 32.294 31.823 0.043 0.000 0.914 183 V HN 0.160 nan 8.190 nan 0.000 0.487 184 E N 3.168 123.400 120.200 0.053 0.000 2.383 184 E HA 0.420 4.773 4.350 0.005 0.000 0.264 184 E C 1.177 177.817 176.600 0.067 0.000 1.050 184 E CA 0.051 56.495 56.400 0.072 0.000 0.896 184 E CB 1.280 31.005 29.700 0.042 0.000 0.982 184 E HN 0.928 nan 8.360 nan 0.000 0.424 185 A N 2.646 125.531 122.820 0.107 0.000 2.259 185 A HA -0.165 4.158 4.320 0.005 0.000 0.212 185 A C 1.466 179.073 177.584 0.038 0.000 1.178 185 A CA 1.086 53.181 52.037 0.097 0.000 0.734 185 A CB -0.333 18.780 19.000 0.188 0.000 0.774 185 A HN 0.637 nan 8.150 nan 0.000 0.481 186 D N -0.895 119.498 120.400 -0.012 0.000 2.378 186 D HA -0.038 4.605 4.640 0.005 0.000 0.222 186 D C 0.326 176.619 176.300 -0.012 0.000 0.980 186 D CA 0.337 54.314 54.000 -0.040 0.000 0.907 186 D CB -0.366 40.389 40.800 -0.074 0.000 0.899 186 D HN 0.456 nan 8.370 nan 0.000 0.527 187 C N 0.627 119.932 119.300 0.008 0.000 2.595 187 C HA 0.423 4.886 4.460 0.005 0.000 0.384 187 C C 0.595 175.593 174.990 0.015 0.000 1.289 187 C CA -0.759 58.267 59.018 0.014 0.000 2.372 187 C CB 0.453 28.208 27.740 0.025 0.000 2.593 187 C HN 0.195 nan 8.230 nan 0.000 0.639 188 R N 1.396 121.901 120.500 0.009 0.000 2.207 188 R HA 0.501 4.844 4.340 0.005 0.000 0.334 188 R C 0.378 176.679 176.300 0.002 0.000 1.013 188 R CA -0.059 56.043 56.100 0.004 0.000 0.858 188 R CB 0.940 31.236 30.300 -0.005 0.000 1.094 188 R HN 0.911 nan 8.270 nan 0.000 0.457 189 A N 2.231 125.057 122.820 0.011 0.000 2.377 189 A HA 0.089 4.412 4.320 0.005 0.000 0.274 189 A C 0.618 178.194 177.584 -0.015 0.000 1.178 189 A CA 0.542 52.586 52.037 0.013 0.000 0.836 189 A CB 0.268 19.286 19.000 0.029 0.000 1.111 189 A HN 0.777 nan 8.150 nan 0.000 0.517 190 T N -2.070 112.479 114.554 -0.008 0.000 3.367 190 T HA 0.349 4.702 4.350 0.005 0.000 0.273 190 T C -0.752 173.960 174.700 0.019 0.000 0.879 190 T CA 0.322 62.407 62.100 -0.025 0.000 0.952 190 T CB -0.387 68.416 68.868 -0.108 0.000 1.236 190 T HN 1.027 nan 8.240 nan 0.000 0.532 191 L N 0.433 121.703 121.223 0.077 0.000 0.616 191 L HA 0.242 4.585 4.340 0.005 0.000 0.357 191 L C 0.203 177.165 176.870 0.152 0.000 1.004 191 L CA 0.787 55.698 54.840 0.119 0.000 1.223 191 L CB -1.149 40.956 42.059 0.077 0.000 0.132 191 L HN 0.560 nan 8.230 nan 0.000 0.117 192 G N 1.399 110.296 108.800 0.162 0.000 2.695 192 G HA2 0.647 4.610 3.960 0.005 0.000 0.290 192 G HA3 0.647 4.610 3.960 0.005 0.000 0.290 192 G C -0.039 174.741 174.900 -0.200 0.000 1.410 192 G CA -0.387 44.744 45.100 0.052 0.000 0.844 192 G HN 0.590 nan 8.290 nan 0.000 0.478 193 E N -1.092 118.883 120.200 -0.375 0.000 2.478 193 E HA 0.042 4.395 4.350 0.005 0.000 0.198 193 E C 1.105 177.359 176.600 -0.577 0.000 1.046 193 E CA 0.451 56.429 56.400 -0.703 0.000 0.870 193 E CB 0.264 29.469 29.700 -0.825 0.000 0.818 193 E HN 0.427 nan 8.360 nan 0.000 0.527 194 V N -1.925 117.776 119.914 -0.355 0.000 2.293 194 V HA 0.688 4.811 4.120 0.005 0.000 0.275 194 V C 0.775 176.781 176.094 -0.147 0.000 1.021 194 V CA -0.319 61.847 62.300 -0.225 0.000 0.815 194 V CB 0.959 32.719 31.823 -0.105 0.000 1.025 194 V HN 0.053 nan 8.190 nan 0.000 0.448 195 G N 4.310 113.015 108.800 -0.158 0.000 2.548 195 G HA2 0.147 4.110 3.960 0.005 0.000 0.221 195 G HA3 0.147 4.110 3.960 0.005 0.000 0.221 195 G C 0.118 174.910 174.900 -0.180 0.000 1.796 195 G CA -0.296 44.731 45.100 -0.121 0.000 0.889 195 G HN 0.637 nan 8.290 nan 0.000 0.599 196 N N 0.946 119.492 118.700 -0.256 0.000 2.898 196 N HA 0.505 5.248 4.740 0.005 0.000 0.245 196 N C 0.895 176.210 175.510 -0.326 0.000 1.185 196 N CA 0.098 52.871 53.050 -0.460 0.000 0.879 196 N CB 1.689 39.543 38.487 -1.056 0.000 1.157 196 N HN 0.348 nan 8.380 nan 0.000 0.503 197 A N 0.962 123.662 122.820 -0.199 0.000 2.084 197 A HA -0.216 4.107 4.320 0.005 0.000 0.221 197 A C 1.743 179.285 177.584 -0.070 0.000 1.161 197 A CA 1.484 53.457 52.037 -0.108 0.000 0.653 197 A CB -0.113 18.845 19.000 -0.070 0.000 0.802 197 A HN 0.489 nan 8.150 nan 0.000 0.457 198 E N -0.576 119.552 120.200 -0.119 0.000 2.208 198 E HA -0.104 4.249 4.350 0.005 0.000 0.193 198 E C 1.462 178.175 176.600 0.187 0.000 0.988 198 E CA 1.083 57.500 56.400 0.029 0.000 0.828 198 E CB -0.294 29.427 29.700 0.036 0.000 0.763 198 E HN 0.744 nan 8.360 nan 0.000 0.478 199 H N -1.314 117.755 119.070 -0.002 0.000 2.555 199 H HA 0.150 4.709 4.556 0.005 0.000 0.269 199 H C 1.290 176.637 175.328 0.033 0.000 0.988 199 H CA 0.846 56.912 56.048 0.030 0.000 1.178 199 H CB 0.278 30.062 29.762 0.036 0.000 1.373 199 H HN 0.135 nan 8.280 nan 0.000 0.588 200 M N -1.176 118.496 119.600 0.121 0.000 1.904 200 M HA 0.107 4.590 4.480 0.005 0.000 0.203 200 M C 1.217 177.546 176.300 0.050 0.000 1.379 200 M CA 0.225 55.566 55.300 0.068 0.000 0.949 200 M CB -0.447 32.176 32.600 0.037 0.000 1.612 200 M HN 0.070 nan 8.290 nan 0.000 0.585 201 L N 2.160 123.407 121.223 0.040 0.000 2.353 201 L HA 0.069 4.412 4.340 0.005 0.000 0.220 201 L C 0.679 177.574 176.870 0.042 0.000 1.133 201 L CA 1.226 56.086 54.840 0.034 0.000 0.798 201 L CB -0.423 41.651 42.059 0.026 0.000 0.922 201 L HN 0.411 nan 8.230 nan 0.000 0.445 202 R N -1.868 118.665 120.500 0.055 0.000 2.744 202 R HA 0.571 4.914 4.340 0.005 0.000 0.279 202 R C -1.252 175.083 176.300 0.058 0.000 0.977 202 R CA -0.932 55.201 56.100 0.056 0.000 0.906 202 R CB 1.158 31.497 30.300 0.065 0.000 1.197 202 R HN -0.183 nan 8.270 nan 0.000 0.463 203 V N 4.430 124.373 119.914 0.048 0.000 2.521 203 V HA 0.034 4.157 4.120 0.005 0.000 0.286 203 V C 1.571 177.697 176.094 0.052 0.000 1.034 203 V CA -0.161 62.166 62.300 0.046 0.000 1.045 203 V CB 0.904 32.747 31.823 0.034 0.000 0.974 203 V HN 0.741 nan 8.190 nan 0.000 0.480 204 L N 3.885 125.143 121.223 0.058 0.000 2.131 204 L HA 0.316 4.659 4.340 0.005 0.000 0.206 204 L C 1.169 178.069 176.870 0.051 0.000 1.087 204 L CA 1.341 56.217 54.840 0.060 0.000 0.767 204 L CB -0.281 41.818 42.059 0.066 0.000 0.917 204 L HN 0.850 nan 8.230 nan 0.000 0.441 205 G N -0.810 108.018 108.800 0.047 0.000 2.488 205 G HA2 0.393 4.355 3.960 0.005 0.000 0.301 205 G HA3 0.393 4.355 3.960 0.005 0.000 0.301 205 G C -1.206 173.708 174.900 0.023 0.000 1.339 205 G CA -0.603 44.517 45.100 0.033 0.000 0.803 205 G HN -0.039 nan 8.290 nan 0.000 0.482 206 K N 0.109 120.511 120.400 0.003 0.000 3.350 206 K HA 0.561 4.883 4.320 0.005 0.000 0.181 206 K C 0.190 176.765 176.600 -0.042 0.000 1.064 206 K CA -0.353 55.929 56.287 -0.010 0.000 0.839 206 K CB 1.544 34.039 32.500 -0.008 0.000 0.819 206 K HN 0.676 nan 8.250 nan 0.000 0.523 207 A N 0.481 123.259 122.820 -0.071 0.000 2.298 207 A HA 0.917 5.239 4.320 0.005 0.000 0.302 207 A C 0.253 177.837 177.584 -0.001 0.000 1.177 207 A CA -0.333 51.678 52.037 -0.043 0.000 0.912 207 A CB 0.861 19.791 19.000 -0.117 0.000 1.331 207 A HN 0.386 nan 8.150 nan 0.000 0.504 208 G N -3.812 105.045 108.800 0.095 0.000 2.684 208 G HA2 0.591 4.554 3.960 0.005 0.000 0.290 208 G HA3 0.591 4.554 3.960 0.005 0.000 0.290 208 G C 0.458 175.551 174.900 0.320 0.000 1.425 208 G CA 0.313 45.507 45.100 0.157 0.000 0.822 208 G HN 1.356 nan 8.290 nan 0.000 0.482 209 A N 0.100 123.090 122.820 0.283 0.000 1.940 209 A HA 0.224 4.547 4.320 0.005 0.000 0.219 209 A C 2.687 180.351 177.584 0.133 0.000 1.176 209 A CA 2.654 54.827 52.037 0.226 0.000 0.631 209 A CB -0.837 18.252 19.000 0.148 0.000 0.814 209 A HN 1.902 nan 8.150 nan 0.000 0.446 210 A N -0.020 122.877 122.820 0.129 0.000 2.214 210 A HA -0.181 4.142 4.320 0.005 0.000 0.221 210 A C 1.830 179.464 177.584 0.084 0.000 1.167 210 A CA 1.968 54.059 52.037 0.089 0.000 0.670 210 A CB -0.465 18.587 19.000 0.086 0.000 0.797 210 A HN 0.839 nan 8.150 nan 0.000 0.477 211 R N -3.712 116.866 120.500 0.131 0.000 2.425 211 R HA 0.106 4.449 4.340 0.005 0.000 0.299 211 R C 1.025 177.446 176.300 0.202 0.000 0.830 211 R CA 0.324 56.502 56.100 0.130 0.000 1.052 211 R CB -0.605 29.768 30.300 0.122 0.000 1.747 211 R HN 0.734 nan 8.270 nan 0.000 0.472 212 W N 0.953 122.265 121.300 0.020 0.000 2.413 212 W HA 0.402 5.065 4.660 0.005 0.000 0.288 212 W C 0.019 176.553 176.519 0.026 0.000 0.958 212 W CA -0.302 57.056 57.345 0.021 0.000 1.333 212 W CB 0.227 29.698 29.460 0.019 0.000 1.002 212 W HN -0.148 nan 8.180 nan 0.000 0.562 213 R N 1.455 121.570 120.500 -0.641 0.000 2.275 213 R HA 0.153 4.496 4.340 0.005 0.000 0.199 213 R C 1.566 177.686 176.300 -0.300 0.000 0.989 213 R CA 1.319 57.027 56.100 -0.654 0.000 1.016 213 R CB -0.102 29.916 30.300 -0.469 0.000 0.918 213 R HN 0.388 nan 8.270 nan 0.000 0.473 214 G N -0.496 108.213 108.800 -0.151 0.000 3.988 214 G HA2 0.106 4.069 3.960 0.005 0.000 0.195 214 G HA3 0.106 4.069 3.960 0.005 0.000 0.195 214 G C -0.697 174.191 174.900 -0.021 0.000 1.060 214 G CA -0.086 44.987 45.100 -0.045 0.000 0.847 214 G HN 0.075 nan 8.290 nan 0.000 0.515 215 V N 0.277 120.183 119.914 -0.013 0.000 3.130 215 V HA 0.760 4.882 4.120 0.005 0.000 0.310 215 V C -1.254 174.860 176.094 0.034 0.000 1.158 215 V CA -1.225 61.073 62.300 -0.003 0.000 1.029 215 V CB 2.265 34.081 31.823 -0.011 0.000 1.057 215 V HN 0.195 nan 8.190 nan 0.000 0.436 216 R N 4.213 124.729 120.500 0.027 0.000 2.338 216 R HA 0.447 4.790 4.340 0.005 0.000 0.317 216 R C -1.828 174.485 176.300 0.021 0.000 0.968 216 R CA -1.518 54.611 56.100 0.049 0.000 0.849 216 R CB 1.818 32.150 30.300 0.053 0.000 1.128 216 R HN 0.613 nan 8.270 nan 0.000 0.448 217 P HA -0.090 nan 4.420 nan 0.000 0.206 217 P C 0.777 178.107 177.300 0.050 0.000 1.212 217 P CA 1.464 64.585 63.100 0.034 0.000 0.919 217 P CB 0.381 32.112 31.700 0.051 0.000 0.755 218 T N -3.614 111.010 114.554 0.115 0.000 3.555 218 T HA 0.054 4.407 4.350 0.005 0.000 0.290 218 T C 1.192 175.999 174.700 0.178 0.000 0.893 218 T CA 1.333 63.603 62.100 0.284 0.000 1.029 218 T CB -0.909 68.137 68.868 0.297 0.000 1.188 218 T HN -0.084 nan 8.240 nan 0.000 0.526 219 V N 0.643 120.611 119.914 0.089 0.000 0.913 219 V HA -0.358 3.765 4.120 0.005 0.000 0.059 219 V C 0.394 176.496 176.094 0.013 0.000 2.218 219 V CA 2.507 64.834 62.300 0.044 0.000 3.283 219 V CB -1.886 29.963 31.823 0.044 0.000 1.259 219 V HN 0.763 nan 8.190 nan 0.000 0.972 220 R N -0.792 119.708 120.500 0.000 0.000 2.869 220 R HA 0.759 5.102 4.340 0.005 0.000 0.263 220 R C 0.690 176.909 176.300 -0.135 0.000 1.066 220 R CA -0.307 55.763 56.100 -0.050 0.000 0.960 220 R CB 1.889 32.174 30.300 -0.025 0.000 1.221 220 R HN 0.360 nan 8.270 nan 0.000 0.474 221 G N -0.899 107.808 108.800 -0.154 0.000 3.791 221 G HA2 -0.094 3.869 3.960 0.005 0.000 0.176 221 G HA3 -0.094 3.869 3.960 0.005 0.000 0.176 221 G C 1.054 175.836 174.900 -0.196 0.000 1.298 221 G CA 0.545 45.525 45.100 -0.199 0.000 0.928 221 G HN 0.599 nan 8.290 nan 0.000 0.546 222 T N 1.289 115.640 114.554 -0.339 0.000 2.555 222 T HA 0.167 4.520 4.350 0.005 0.000 0.264 222 T C 1.646 176.283 174.700 -0.105 0.000 1.083 222 T CA 1.769 63.600 62.100 -0.449 0.000 1.179 222 T CB -0.931 67.723 68.868 -0.357 0.000 0.863 222 T HN 1.180 nan 8.240 nan 0.000 0.412 223 A N 2.275 125.059 122.820 -0.061 0.000 2.483 223 A HA 0.566 4.889 4.320 0.005 0.000 0.238 223 A C 0.469 178.047 177.584 -0.009 0.000 1.070 223 A CA -0.028 51.996 52.037 -0.021 0.000 0.770 223 A CB -0.712 18.277 19.000 -0.019 0.000 1.008 223 A HN 0.981 nan 8.150 nan 0.000 0.497 224 M N 1.188 120.786 119.600 -0.005 0.000 7.319 224 M HA -0.249 4.234 4.480 0.005 0.000 0.158 224 M C 0.411 176.718 176.300 0.012 0.000 0.480 224 M CA 1.325 56.624 55.300 -0.001 0.000 1.311 224 M CB -0.914 31.686 32.600 0.000 0.000 0.421 224 M HN 2.177 nan 8.290 nan 0.000 0.190 225 N N 1.090 119.795 118.700 0.008 0.000 2.705 225 N HA -0.164 4.579 4.740 0.005 0.000 0.302 225 N C -2.067 173.460 175.510 0.029 0.000 1.168 225 N CA 0.892 53.951 53.050 0.014 0.000 0.760 225 N CB -1.145 37.351 38.487 0.016 0.000 0.986 225 N HN 0.613 nan 8.380 nan 0.000 0.568 226 P HA -0.180 nan 4.420 nan 0.000 0.222 226 P C 1.486 178.808 177.300 0.036 0.000 1.139 226 P CA 1.493 64.612 63.100 0.032 0.000 0.790 226 P CB -0.053 31.649 31.700 0.003 0.000 0.757 227 V N -3.408 116.524 119.914 0.030 0.000 3.440 227 V HA -0.158 3.964 4.120 0.005 0.000 0.274 227 V C 0.979 177.095 176.094 0.038 0.000 1.207 227 V CA 2.055 64.372 62.300 0.028 0.000 1.183 227 V CB -1.431 30.405 31.823 0.021 0.000 0.837 227 V HN 0.196 nan 8.190 nan 0.000 0.532 228 D N -1.613 118.822 120.400 0.059 0.000 2.618 228 D HA 0.150 4.793 4.640 0.005 0.000 0.278 228 D C 0.846 177.210 176.300 0.106 0.000 1.203 228 D CA 0.520 54.562 54.000 0.070 0.000 1.073 228 D CB -0.208 40.632 40.800 0.066 0.000 1.632 228 D HN 0.590 nan 8.370 nan 0.000 0.473 229 H N 0.357 119.446 119.070 0.032 0.000 2.567 229 H HA 0.517 5.075 4.556 0.004 0.000 0.345 229 H C -2.141 173.234 175.328 0.079 0.000 1.169 229 H CA -1.965 54.115 56.048 0.053 0.000 1.227 229 H CB 1.944 31.745 29.762 0.064 0.000 1.607 229 H HN -0.311 nan 8.280 nan 0.000 0.534 230 P HA -0.007 nan 4.420 nan 0.000 0.278 230 P C -1.101 176.093 177.300 -0.177 0.000 1.366 230 P CA 1.064 63.908 63.100 -0.426 0.000 0.750 230 P CB -0.302 31.165 31.700 -0.390 0.000 1.271 231 H N -1.715 117.241 119.070 -0.190 0.000 3.112 231 H HA 0.665 5.224 4.556 0.004 0.000 0.347 231 H C 0.067 175.394 175.328 -0.001 0.000 1.188 231 H CA -0.406 55.603 56.048 -0.066 0.000 1.240 231 H CB 1.517 31.175 29.762 -0.173 0.000 1.920 231 H HN 0.011 nan 8.280 nan 0.000 0.535 232 G N 0.052 108.780 108.800 -0.122 0.000 2.488 232 G HA2 0.426 4.388 3.960 0.005 0.000 0.301 232 G HA3 0.426 4.388 3.960 0.005 0.000 0.301 232 G C 0.799 175.603 174.900 -0.161 0.000 1.339 232 G CA 0.008 44.983 45.100 -0.208 0.000 0.803 232 G HN 0.840 nan 8.290 nan 0.000 0.482 233 G N -0.442 108.283 108.800 -0.124 0.000 2.864 233 G HA2 0.261 4.224 3.960 0.005 0.000 0.250 233 G HA3 0.261 4.224 3.960 0.005 0.000 0.250 233 G C 1.184 176.042 174.900 -0.069 0.000 1.154 233 G CA 2.682 47.736 45.100 -0.077 0.000 0.755 233 G HN 2.270 nan 8.290 nan 0.000 0.697 234 G N -3.098 105.653 108.800 -0.082 0.000 2.452 234 G HA2 0.418 4.381 3.960 0.005 0.000 0.224 234 G HA3 0.418 4.381 3.960 0.005 0.000 0.224 234 G C 0.073 174.944 174.900 -0.050 0.000 1.208 234 G CA 0.629 45.695 45.100 -0.057 0.000 0.946 234 G HN 0.818 nan 8.290 nan 0.000 0.481 235 E N -1.135 119.048 120.200 -0.030 0.000 3.370 235 E HA -0.247 4.106 4.350 0.005 0.000 0.291 235 E C 1.498 178.087 176.600 -0.018 0.000 0.916 235 E CA 1.580 57.969 56.400 -0.018 0.000 0.981 235 E CB -1.448 28.247 29.700 -0.008 0.000 1.498 235 E HN 2.490 nan 8.360 nan 0.000 0.452 236 G N 0.148 108.931 108.800 -0.028 0.000 2.220 236 G HA2 -0.495 3.468 3.960 0.005 0.000 0.269 236 G HA3 -0.495 3.468 3.960 0.005 0.000 0.269 236 G C 0.888 175.771 174.900 -0.028 0.000 0.977 236 G CA 1.537 46.620 45.100 -0.028 0.000 0.634 236 G HN 0.527 nan 8.290 nan 0.000 0.539 237 R N 1.542 122.029 120.500 -0.023 0.000 2.073 237 R HA 0.052 4.395 4.340 0.005 0.000 0.234 237 R C 1.854 178.181 176.300 0.044 0.000 1.134 237 R CA 1.790 57.901 56.100 0.018 0.000 0.952 237 R CB -1.051 29.280 30.300 0.053 0.000 0.850 237 R HN 1.107 nan 8.270 nan 0.000 0.433 238 N N -1.060 117.612 118.700 -0.047 0.000 1.211 238 N HA -0.454 4.289 4.740 0.005 0.000 0.135 238 N C 0.419 176.111 175.510 0.304 0.000 0.603 238 N CA 1.905 54.934 53.050 -0.036 0.000 0.964 238 N CB -1.293 37.215 38.487 0.035 0.000 1.307 238 N HN 0.376 nan 8.380 nan 0.000 0.501 239 F N -0.707 119.370 119.950 0.211 0.000 2.656 239 F HA -0.131 4.397 4.527 0.002 0.000 0.381 239 F C 0.811 176.745 175.800 0.222 0.000 0.603 239 F CA 1.843 59.951 58.000 0.180 0.000 1.335 239 F CB -1.798 37.256 39.000 0.091 0.000 1.836 239 F HN 0.925 nan 8.300 nan 0.000 0.290 240 G N 0.887 109.934 108.800 0.413 0.000 2.543 240 G HA2 0.329 4.292 3.960 0.005 0.000 0.290 240 G HA3 0.329 4.292 3.960 0.005 0.000 0.290 240 G C -0.250 174.700 174.900 0.083 0.000 1.310 240 G CA -0.391 44.791 45.100 0.137 0.000 1.025 240 G HN 0.293 nan 8.290 nan 0.000 0.502 241 K N 0.575 120.964 120.400 -0.019 0.000 2.315 241 K HA 0.115 4.438 4.320 0.005 0.000 0.291 241 K C -0.667 175.872 176.600 -0.102 0.000 1.074 241 K CA -0.165 56.093 56.287 -0.049 0.000 0.936 241 K CB -0.277 32.198 32.500 -0.042 0.000 1.049 241 K HN 0.764 nan 8.250 nan 0.000 0.471 242 H N 3.575 122.505 119.070 -0.234 0.000 2.791 242 H HA 0.415 4.974 4.556 0.004 0.000 0.272 242 H C -2.591 172.739 175.328 0.003 0.000 1.188 242 H CA -2.093 53.838 56.048 -0.195 0.000 1.436 242 H CB 0.557 30.121 29.762 -0.330 0.000 1.467 242 H HN 0.366 nan 8.280 nan 0.000 0.500 243 P HA 0.063 nan 4.420 nan 0.000 0.278 243 P C 0.082 177.445 177.300 0.105 0.000 1.266 243 P CA -0.867 62.242 63.100 0.014 0.000 0.807 243 P CB 1.633 33.334 31.700 0.001 0.000 1.094 244 V N 0.883 120.875 119.914 0.129 0.000 1.973 244 V HA 0.074 4.196 4.120 0.005 0.000 0.255 244 V C 1.112 177.302 176.094 0.160 0.000 1.605 244 V CA 0.155 62.555 62.300 0.165 0.000 1.542 244 V CB -1.607 30.299 31.823 0.139 0.000 1.504 244 V HN 0.767 nan 8.190 nan 0.000 0.505 245 T N 0.226 114.847 114.554 0.111 0.000 2.918 245 T HA 0.423 4.776 4.350 0.005 0.000 0.283 245 T C -0.569 174.201 174.700 0.116 0.000 1.001 245 T CA -1.537 60.622 62.100 0.099 0.000 1.041 245 T CB 1.518 70.410 68.868 0.040 0.000 1.028 245 T HN 0.411 nan 8.240 nan 0.000 0.511 246 P HA 0.144 nan 4.420 nan 0.000 0.249 246 P C 0.219 177.615 177.300 0.161 0.000 1.241 246 P CA 0.060 63.229 63.100 0.116 0.000 0.781 246 P CB -0.042 31.709 31.700 0.085 0.000 1.088 247 W N 1.265 122.567 121.300 0.005 0.000 2.842 247 W HA 0.375 5.038 4.660 0.004 0.000 0.267 247 W C 0.593 177.114 176.519 0.002 0.000 1.219 247 W CA 1.520 58.868 57.345 0.005 0.000 1.458 247 W CB 0.836 30.303 29.460 0.011 0.000 1.006 247 W HN 0.184 nan 8.180 nan 0.000 0.603 248 G N 0.424 109.424 108.800 0.333 0.000 2.462 248 G HA2 0.049 4.012 3.960 0.005 0.000 0.685 248 G HA3 0.049 4.012 3.960 0.005 0.000 0.685 248 G C -1.129 173.936 174.900 0.275 0.000 1.295 248 G CA -0.525 44.693 45.100 0.197 0.000 0.941 248 G HN 0.645 nan 8.290 nan 0.000 0.554 249 V N -1.215 118.791 119.914 0.152 0.000 5.619 249 V HA 0.436 4.559 4.120 0.005 0.000 0.099 249 V C 1.733 177.874 176.094 0.079 0.000 0.898 249 V CA 1.457 63.829 62.300 0.120 0.000 1.288 249 V CB 0.252 32.116 31.823 0.068 0.000 2.171 249 V HN 0.899 nan 8.190 nan 0.000 0.497 250 Q N 0.302 120.124 119.800 0.037 0.000 2.515 250 Q HA 0.128 4.470 4.340 0.005 0.000 0.212 250 Q C -0.154 175.855 176.000 0.015 0.000 0.970 250 Q CA 1.193 57.008 55.803 0.021 0.000 0.941 250 Q CB 0.324 29.065 28.738 0.005 0.000 0.998 250 Q HN 0.734 nan 8.270 nan 0.000 0.518 251 T N -1.767 112.795 114.554 0.013 0.000 3.404 251 T HA 0.101 4.453 4.350 0.005 0.000 0.436 251 T C -0.904 173.784 174.700 -0.020 0.000 1.532 251 T CA -0.063 62.035 62.100 -0.002 0.000 1.062 251 T CB 0.035 68.897 68.868 -0.010 0.000 1.549 251 T HN 0.392 nan 8.240 nan 0.000 0.449 252 K N 2.529 122.908 120.400 -0.035 0.000 2.325 252 K HA 0.502 4.825 4.320 0.005 0.000 0.139 252 K C 1.043 177.596 176.600 -0.077 0.000 2.050 252 K CA 0.124 56.372 56.287 -0.064 0.000 1.231 252 K CB -0.489 31.956 32.500 -0.092 0.000 2.204 252 K HN 1.935 nan 8.250 nan 0.000 0.512 253 G N 1.763 110.520 108.800 -0.071 0.000 2.856 253 G HA2 -0.265 3.698 3.960 0.005 0.000 0.674 253 G HA3 -0.265 3.698 3.960 0.005 0.000 0.674 253 G C -0.071 174.737 174.900 -0.154 0.000 1.519 253 G CA 0.512 45.563 45.100 -0.082 0.000 0.940 253 G HN 0.372 nan 8.290 nan 0.000 0.564 254 K N -0.381 119.939 120.400 -0.132 0.000 2.504 254 K HA 0.242 4.565 4.320 0.005 0.000 0.203 254 K C 1.072 177.606 176.600 -0.110 0.000 1.350 254 K CA 0.693 56.868 56.287 -0.187 0.000 0.953 254 K CB 0.181 32.561 32.500 -0.200 0.000 1.243 254 K HN 0.404 nan 8.250 nan 0.000 0.534 255 K N 0.290 120.656 120.400 -0.056 0.000 2.154 255 K HA 0.118 4.440 4.320 0.005 0.000 0.264 255 K C 0.243 176.822 176.600 -0.035 0.000 1.008 255 K CA 0.302 56.570 56.287 -0.031 0.000 0.937 255 K CB 1.640 34.136 32.500 -0.007 0.000 1.002 255 K HN 0.148 nan 8.250 nan 0.000 0.469 256 T N 1.306 115.845 114.554 -0.026 0.000 3.340 256 T HA 0.183 4.536 4.350 0.005 0.000 0.272 256 T C -0.454 174.241 174.700 -0.009 0.000 0.965 256 T CA 0.089 62.176 62.100 -0.021 0.000 1.040 256 T CB 0.338 69.190 68.868 -0.028 0.000 1.183 256 T HN 0.459 nan 8.240 nan 0.000 0.478 257 R N 1.317 121.814 120.500 -0.006 0.000 2.686 257 R HA 0.772 5.115 4.340 0.005 0.000 0.283 257 R C -1.279 175.024 176.300 0.005 0.000 0.978 257 R CA -0.273 55.827 56.100 0.000 0.000 0.897 257 R CB 2.236 32.536 30.300 -0.000 0.000 1.192 257 R HN 0.465 nan 8.270 nan 0.000 0.457 258 S N 0.534 116.239 115.700 0.009 0.000 2.615 258 S HA 0.438 4.910 4.470 0.005 0.000 0.269 258 S C -1.084 173.523 174.600 0.012 0.000 1.161 258 S CA -1.282 56.925 58.200 0.012 0.000 0.817 258 S CB 1.053 64.262 63.200 0.015 0.000 1.131 258 S HN 0.624 nan 8.310 nan 0.000 0.467 259 N N 0.884 119.591 118.700 0.013 0.000 2.399 259 N HA 0.186 4.929 4.740 0.005 0.000 0.250 259 N C 0.760 176.280 175.510 0.016 0.000 1.272 259 N CA 0.254 53.312 53.050 0.013 0.000 0.928 259 N CB 0.453 38.947 38.487 0.012 0.000 1.158 259 N HN 1.077 nan 8.380 nan 0.000 0.463 260 K N 0.196 120.606 120.400 0.016 0.000 8.910 260 K HA -0.467 3.856 4.320 0.005 0.000 0.484 260 K C 0.424 177.036 176.600 0.021 0.000 0.541 260 K CA 3.270 59.569 56.287 0.019 0.000 1.700 260 K CB -0.589 31.923 32.500 0.021 0.000 1.034 260 K HN 0.878 nan 8.250 nan 0.000 1.035 261 R N -0.184 120.329 120.500 0.021 0.000 3.951 261 R HA -0.107 4.235 4.340 0.005 0.000 0.352 261 R C -1.239 175.076 176.300 0.026 0.000 1.178 261 R CA 1.914 58.027 56.100 0.021 0.000 0.949 261 R CB -2.657 27.654 30.300 0.018 0.000 1.452 261 R HN 0.454 nan 8.270 nan 0.000 0.540 262 T N 1.084 115.656 114.554 0.029 0.000 2.848 262 T HA 0.292 4.645 4.350 0.005 0.000 0.283 262 T C 0.569 175.292 174.700 0.039 0.000 0.919 262 T CA 0.218 62.339 62.100 0.034 0.000 1.071 262 T CB 0.478 69.367 68.868 0.034 0.000 0.912 262 T HN 0.472 nan 8.240 nan 0.000 0.570 263 D N 0.573 120.999 120.400 0.043 0.000 2.266 263 D HA 0.096 4.739 4.640 0.005 0.000 0.304 263 D C 0.941 177.283 176.300 0.070 0.000 1.080 263 D CA -0.459 53.571 54.000 0.050 0.000 0.850 263 D CB 0.011 40.834 40.800 0.037 0.000 1.515 263 D HN 0.356 nan 8.370 nan 0.000 0.531 264 K N -0.061 120.382 120.400 0.070 0.000 1.754 264 K HA -0.394 3.929 4.320 0.005 0.000 0.133 264 K C 1.248 177.941 176.600 0.154 0.000 0.942 264 K CA 1.992 58.338 56.287 0.098 0.000 0.309 264 K CB -1.877 30.678 32.500 0.092 0.000 0.695 264 K HN 0.195 nan 8.250 nan 0.000 0.828 265 F N 3.283 123.236 119.950 0.006 0.000 2.161 265 F HA -0.110 4.421 4.527 0.005 0.000 0.300 265 F C 1.341 177.143 175.800 0.004 0.000 1.089 265 F CA 1.489 59.492 58.000 0.004 0.000 1.282 265 F CB -0.131 38.872 39.000 0.005 0.000 1.010 265 F HN 0.474 nan 8.300 nan 0.000 0.485 266 I N -0.429 120.137 120.570 -0.006 0.000 4.847 266 I HA -0.262 3.911 4.170 0.005 0.000 0.126 266 I C 0.790 176.722 176.117 -0.309 0.000 1.192 266 I CA 0.233 61.457 61.300 -0.127 0.000 2.660 266 I CB -1.740 36.218 38.000 -0.068 0.000 1.953 266 I HN 0.102 nan 8.210 nan 0.000 0.325 267 V N 2.349 122.058 119.914 -0.342 0.000 2.759 267 V HA -0.158 3.964 4.120 0.005 0.000 0.256 267 V C 2.122 178.115 176.094 -0.169 0.000 1.080 267 V CA 1.479 63.580 62.300 -0.330 0.000 1.101 267 V CB -0.822 30.873 31.823 -0.213 0.000 0.698 267 V HN 1.072 nan 8.190 nan 0.000 0.477 268 R N 1.064 121.501 120.500 -0.105 0.000 1.206 268 R HA -0.289 4.054 4.340 0.005 0.000 0.020 268 R C 1.009 177.285 176.300 -0.039 0.000 0.960 268 R CA 2.758 58.822 56.100 -0.060 0.000 1.963 268 R CB -1.574 28.688 30.300 -0.062 0.000 0.163 268 R HN 0.849 nan 8.270 nan 0.000 0.724 269 R N 0.000 120.473 120.500 -0.045 0.000 2.786 269 R HA 0.000 4.343 4.340 0.005 0.000 0.208 269 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 269 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535