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 2j8z_1_A DATA FIRST_RESID 0 DATA SEQUENCE QSMLAVHFDK PGGPENLYVK EVAKPSPGEG EVLLKVAASA LNRADLMQRQ DATA SEQUENCE GQYDPPPGAS NILGLEASGH VAELGPGCQX HWKIGDTAMA LLPGGGQAQY DATA SEQUENCE VTVPEGLLMP IPEGLTLTQA AAIPEAWLTA FQLLHLVGNV QAGDYVLIHA DATA SEQUENCE GLSGVGTAAI QLTRMAGAIP LVTAGSQKKL QMAEKLGAAA GFNYKKEDFS DATA SEQUENCE EATLKFTKGA GVNLILDCIG GSYWEKNVNC LALDGRWVLY GLMGGGDING DATA SEQUENCE PLFSKLLFKR GSLITSLLRS RDNKYKQMLV NAFTEQILPH FSTXXXQRLL DATA SEQUENCE PVLDRIYPVT EIQEAHKYME ANKNIGKIVL ELPQ 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 175.967 176.000 -0.056 0.000 1.003 0 Q CA 0.000 55.766 55.803 -0.063 0.000 1.022 0 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 1 S N 0.897 116.580 115.700 -0.028 0.000 2.694 1 S HA 0.899 5.371 4.470 0.003 0.000 0.278 1 S C -0.043 174.571 174.600 0.022 0.000 1.152 1 S CA -0.603 57.591 58.200 -0.011 0.000 1.010 1 S CB 1.269 64.464 63.200 -0.008 0.000 1.104 1 S HN 0.680 nan 8.310 nan 0.000 0.547 2 M N -1.090 118.539 119.600 0.048 0.000 2.721 2 M HA 0.563 5.045 4.480 0.003 0.000 0.271 2 M C -1.976 174.358 176.300 0.057 0.000 1.259 2 M CA -0.994 54.368 55.300 0.104 0.000 0.835 2 M CB 1.466 34.197 32.600 0.219 0.000 1.689 2 M HN 0.437 nan 8.290 nan 0.000 0.470 3 L N 1.988 123.243 121.223 0.054 0.000 2.290 3 L HA 0.911 5.253 4.340 0.003 0.000 0.284 3 L C 0.317 177.195 176.870 0.013 0.000 1.078 3 L CA -0.065 54.788 54.840 0.021 0.000 0.815 3 L CB -0.112 41.959 42.059 0.019 0.000 1.162 3 L HN 0.904 nan 8.230 nan 0.000 0.435 4 A N 2.600 125.414 122.820 -0.009 0.000 2.486 4 A HA 0.772 5.094 4.320 0.003 0.000 0.300 4 A C -0.574 176.996 177.584 -0.023 0.000 1.048 4 A CA -0.595 51.440 52.037 -0.004 0.000 0.696 4 A CB 1.566 20.575 19.000 0.015 0.000 1.278 4 A HN 0.567 nan 8.150 nan 0.000 0.405 5 V N 2.076 121.985 119.914 -0.009 0.000 2.763 5 V HA 0.270 4.391 4.120 0.003 0.000 0.306 5 V C 0.187 176.289 176.094 0.013 0.000 1.059 5 V CA 0.968 63.255 62.300 -0.022 0.000 1.138 5 V CB 0.596 32.411 31.823 -0.014 0.000 0.940 5 V HN 1.051 nan 8.190 nan 0.000 0.489 6 H N 3.898 122.853 119.070 -0.192 0.000 3.079 6 H HA 0.619 5.176 4.556 0.003 0.000 0.356 6 H C -1.289 173.973 175.328 -0.109 0.000 1.221 6 H CA -0.814 55.093 56.048 -0.235 0.000 1.185 6 H CB 1.637 31.086 29.762 -0.522 0.000 1.882 6 H HN 0.509 nan 8.280 nan 0.000 0.543 7 F N 2.343 121.976 119.950 -0.529 0.000 2.562 7 F HA 0.409 4.938 4.527 0.003 0.000 0.319 7 F C -0.196 175.485 175.800 -0.199 0.000 1.154 7 F CA -1.016 56.877 58.000 -0.178 0.000 0.931 7 F CB 1.073 40.000 39.000 -0.122 0.000 1.198 7 F HN 0.405 nan 8.300 nan 0.000 0.444 8 D N 2.004 122.450 120.400 0.076 0.000 2.091 8 D HA 0.042 4.683 4.640 0.003 0.000 0.199 8 D C 0.816 177.073 176.300 -0.072 0.000 0.980 8 D CA 1.866 55.886 54.000 0.034 0.000 0.831 8 D CB 0.025 40.949 40.800 0.207 0.000 0.987 8 D HN 0.679 nan 8.370 nan 0.000 0.460 9 K N 1.847 122.285 120.400 0.065 0.000 2.207 9 K HA 0.486 4.808 4.320 0.003 0.000 0.255 9 K C -2.725 174.040 176.600 0.275 0.000 0.941 9 K CA -1.886 54.459 56.287 0.096 0.000 0.825 9 K CB 0.919 33.470 32.500 0.085 0.000 1.119 9 K HN -0.103 nan 8.250 nan 0.000 0.430 10 P HA 0.521 nan 4.420 nan 0.000 0.270 10 P C 0.482 177.876 177.300 0.156 0.000 1.223 10 P CA 0.694 63.998 63.100 0.339 0.000 0.785 10 P CB 1.136 32.999 31.700 0.272 0.000 0.923 11 G N -0.424 108.421 108.800 0.075 0.000 2.403 11 G HA2 0.394 4.356 3.960 0.003 0.000 0.223 11 G HA3 0.394 4.356 3.960 0.003 0.000 0.223 11 G C -0.323 174.580 174.900 0.005 0.000 1.287 11 G CA -0.178 44.948 45.100 0.042 0.000 0.982 11 G HN 0.665 nan 8.290 nan 0.000 0.471 12 G N 0.001 108.809 108.800 0.013 0.000 2.621 12 G HA2 0.539 4.501 3.960 0.003 0.000 0.271 12 G HA3 0.539 4.501 3.960 0.003 0.000 0.271 12 G C -0.522 174.374 174.900 -0.007 0.000 1.236 12 G CA 0.053 45.156 45.100 0.005 0.000 0.958 12 G HN 0.479 nan 8.290 nan 0.000 0.512 13 P HA -0.080 nan 4.420 nan 0.000 0.219 13 P C 1.536 178.824 177.300 -0.020 0.000 1.146 13 P CA 1.110 64.197 63.100 -0.023 0.000 0.808 13 P CB 0.040 31.754 31.700 0.023 0.000 0.779 14 E N 0.077 120.283 120.200 0.009 0.000 2.169 14 E HA -0.218 4.133 4.350 0.003 0.000 0.202 14 E C 1.704 178.333 176.600 0.048 0.000 1.016 14 E CA 1.648 58.062 56.400 0.023 0.000 0.817 14 E CB -1.627 28.088 29.700 0.024 0.000 0.736 14 E HN 0.511 nan 8.360 nan 0.000 0.462 15 N N -0.210 118.528 118.700 0.064 0.000 2.512 15 N HA 0.050 4.791 4.740 0.003 0.000 0.183 15 N C 0.308 175.950 175.510 0.220 0.000 1.073 15 N CA 0.348 53.483 53.050 0.141 0.000 0.911 15 N CB -0.267 38.319 38.487 0.166 0.000 0.964 15 N HN 0.312 nan 8.380 nan 0.000 0.447 16 L N 1.579 122.862 121.223 0.101 0.000 2.319 16 L HA 0.203 4.545 4.340 0.003 0.000 0.280 16 L C -0.428 176.564 176.870 0.204 0.000 1.099 16 L CA -0.570 54.312 54.840 0.071 0.000 0.828 16 L CB 0.073 42.019 42.059 -0.188 0.000 1.150 16 L HN 0.189 nan 8.230 nan 0.000 0.442 17 Y N 1.573 121.903 120.300 0.051 0.000 2.677 17 Y HA 0.751 5.303 4.550 0.003 0.000 0.334 17 Y C -0.947 174.992 175.900 0.064 0.000 1.154 17 Y CA -1.545 56.581 58.100 0.043 0.000 1.070 17 Y CB 0.910 39.398 38.460 0.047 0.000 1.294 17 Y HN 0.065 nan 8.280 nan 0.000 0.475 18 V N 2.126 122.083 119.914 0.071 0.000 2.427 18 V HA 0.493 4.615 4.120 0.003 0.000 0.286 18 V C -0.368 175.710 176.094 -0.025 0.000 1.034 18 V CA -0.687 61.597 62.300 -0.028 0.000 0.893 18 V CB 1.120 32.960 31.823 0.029 0.000 0.982 18 V HN 0.788 nan 8.190 nan 0.000 0.452 19 K N 2.235 122.551 120.400 -0.140 0.000 2.443 19 K HA 0.504 4.826 4.320 0.003 0.000 0.251 19 K C -0.770 175.784 176.600 -0.076 0.000 0.972 19 K CA -0.599 55.614 56.287 -0.123 0.000 0.833 19 K CB 2.283 34.537 32.500 -0.409 0.000 1.317 19 K HN 0.494 nan 8.250 nan 0.000 0.441 20 E N 1.349 121.524 120.200 -0.041 0.000 2.105 20 E HA 0.275 4.626 4.350 0.003 0.000 0.285 20 E C -0.673 175.893 176.600 -0.057 0.000 1.055 20 E CA -0.522 55.861 56.400 -0.029 0.000 0.843 20 E CB 0.963 30.659 29.700 -0.006 0.000 1.067 20 E HN 0.385 nan 8.360 nan 0.000 0.398 21 V N 0.484 120.370 119.914 -0.046 0.000 3.126 21 V HA 0.772 4.893 4.120 0.003 0.000 0.314 21 V C 0.420 176.502 176.094 -0.020 0.000 1.138 21 V CA -1.356 60.913 62.300 -0.052 0.000 1.034 21 V CB 2.015 33.807 31.823 -0.052 0.000 1.075 21 V HN 0.838 nan 8.190 nan 0.000 0.442 22 A N 1.325 124.133 122.820 -0.020 0.000 2.515 22 A HA 0.226 4.548 4.320 0.003 0.000 0.263 22 A C 0.377 177.957 177.584 -0.006 0.000 1.096 22 A CA 0.236 52.264 52.037 -0.016 0.000 0.769 22 A CB -0.377 18.612 19.000 -0.018 0.000 1.040 22 A HN 0.784 nan 8.150 nan 0.000 0.505 23 K N 4.614 125.003 120.400 -0.018 0.000 2.436 23 K HA 0.178 4.500 4.320 0.003 0.000 0.282 23 K C -1.983 174.591 176.600 -0.043 0.000 1.044 23 K CA -1.094 55.173 56.287 -0.033 0.000 1.028 23 K CB 0.395 32.815 32.500 -0.133 0.000 0.919 23 K HN 0.555 nan 8.250 nan 0.000 0.474 24 P HA 0.144 nan 4.420 nan 0.000 0.274 24 P C -1.014 176.263 177.300 -0.037 0.000 1.256 24 P CA -0.442 62.649 63.100 -0.015 0.000 0.795 24 P CB 0.888 32.594 31.700 0.010 0.000 1.038 25 S N 0.495 116.178 115.700 -0.028 0.000 2.478 25 S HA 0.590 5.061 4.470 0.003 0.000 0.312 25 S C -2.536 172.054 174.600 -0.016 0.000 1.094 25 S CA -1.807 56.374 58.200 -0.032 0.000 1.081 25 S CB -0.071 63.111 63.200 -0.030 0.000 1.007 25 S HN 0.210 nan 8.310 nan 0.000 0.475 26 P HA 0.179 nan 4.420 nan 0.000 0.256 26 P C 0.760 178.058 177.300 -0.002 0.000 1.173 26 P CA 0.274 63.371 63.100 -0.004 0.000 0.768 26 P CB 0.374 32.073 31.700 -0.001 0.000 0.758 27 G N 2.374 111.174 108.800 0.000 0.000 2.588 27 G HA2 0.444 4.406 3.960 0.003 0.000 0.278 27 G HA3 0.444 4.406 3.960 0.003 0.000 0.278 27 G C -0.178 174.727 174.900 0.008 0.000 1.307 27 G CA -0.354 44.748 45.100 0.003 0.000 1.016 27 G HN 0.619 nan 8.290 nan 0.000 0.503 28 E N -1.317 118.889 120.200 0.010 0.000 2.558 28 E HA 0.418 4.769 4.350 0.003 0.000 0.255 28 E C 1.386 177.998 176.600 0.019 0.000 0.968 28 E CA 0.635 57.043 56.400 0.015 0.000 0.939 28 E CB -0.474 29.235 29.700 0.015 0.000 0.921 28 E HN 2.416 nan 8.360 nan 0.000 0.477 29 G N 1.751 110.566 108.800 0.024 0.000 2.143 29 G HA2 -0.240 3.721 3.960 0.003 0.000 0.248 29 G HA3 -0.240 3.721 3.960 0.003 0.000 0.248 29 G C 0.164 175.081 174.900 0.028 0.000 0.991 29 G CA 0.715 45.834 45.100 0.032 0.000 0.689 29 G HN 1.238 nan 8.290 nan 0.000 0.522 30 E N -1.609 118.601 120.200 0.018 0.000 2.320 30 E HA 0.838 5.189 4.350 0.003 0.000 0.264 30 E C -0.005 176.595 176.600 -0.001 0.000 0.923 30 E CA -0.735 55.666 56.400 0.003 0.000 0.796 30 E CB 2.207 31.905 29.700 -0.003 0.000 1.262 30 E HN 1.041 nan 8.360 nan 0.000 0.428 31 V N 1.054 120.951 119.914 -0.028 0.000 2.850 31 V HA 0.548 4.670 4.120 0.003 0.000 0.315 31 V C -0.759 175.324 176.094 -0.019 0.000 1.064 31 V CA -1.137 61.146 62.300 -0.028 0.000 0.979 31 V CB 1.532 33.304 31.823 -0.085 0.000 1.039 31 V HN 0.528 nan 8.190 nan 0.000 0.452 32 L N 3.785 125.016 121.223 0.012 0.000 2.264 32 L HA 0.667 5.008 4.340 0.003 0.000 0.289 32 L C -0.504 176.415 176.870 0.082 0.000 1.044 32 L CA -0.450 54.422 54.840 0.054 0.000 0.807 32 L CB 1.174 43.270 42.059 0.062 0.000 1.192 32 L HN 0.711 nan 8.230 nan 0.000 0.425 33 L N 5.486 126.746 121.223 0.062 0.000 2.276 33 L HA 0.382 4.724 4.340 0.003 0.000 0.286 33 L C -0.079 176.825 176.870 0.057 0.000 1.061 33 L CA -0.021 54.834 54.840 0.024 0.000 0.807 33 L CB 0.804 42.828 42.059 -0.059 0.000 1.177 33 L HN 0.629 nan 8.230 nan 0.000 0.429 34 K N 4.785 125.196 120.400 0.018 0.000 2.292 34 K HA 0.309 4.630 4.320 0.003 0.000 0.290 34 K C -1.100 175.384 176.600 -0.193 0.000 1.083 34 K CA -0.563 55.549 56.287 -0.292 0.000 0.918 34 K CB 0.481 32.875 32.500 -0.176 0.000 1.089 34 K HN 0.550 nan 8.250 nan 0.000 0.473 35 V N 4.670 124.431 119.914 -0.255 0.000 2.521 35 V HA 0.027 4.148 4.120 0.003 0.000 0.286 35 V C 1.184 177.218 176.094 -0.100 0.000 1.034 35 V CA 0.280 62.498 62.300 -0.137 0.000 1.045 35 V CB 0.783 32.539 31.823 -0.113 0.000 0.974 35 V HN 0.997 nan 8.190 nan 0.000 0.480 36 A N 4.434 127.222 122.820 -0.053 0.000 1.871 36 A HA 0.669 4.991 4.320 0.003 0.000 0.211 36 A C 1.075 178.643 177.584 -0.026 0.000 1.207 36 A CA 0.993 53.017 52.037 -0.021 0.000 0.620 36 A CB 0.033 19.025 19.000 -0.014 0.000 0.860 36 A HN 1.144 nan 8.150 nan 0.000 0.450 37 A N -1.284 121.515 122.820 -0.034 0.000 2.515 37 A HA 0.681 5.002 4.320 0.003 0.000 0.298 37 A C -0.418 177.155 177.584 -0.019 0.000 1.059 37 A CA 0.170 52.197 52.037 -0.016 0.000 0.698 37 A CB 1.305 20.299 19.000 -0.009 0.000 1.289 37 A HN 0.752 nan 8.150 nan 0.000 0.404 38 S N -0.211 115.490 115.700 0.002 0.000 2.599 38 S HA 0.839 5.311 4.470 0.003 0.000 0.287 38 S C -0.359 174.260 174.600 0.032 0.000 1.105 38 S CA 0.175 58.379 58.200 0.007 0.000 0.899 38 S CB 1.637 64.840 63.200 0.005 0.000 1.100 38 S HN 2.107 nan 8.310 nan 0.000 0.482 39 A N 2.378 125.219 122.820 0.034 0.000 2.311 39 A HA 0.793 5.115 4.320 0.003 0.000 0.334 39 A C -1.085 176.528 177.584 0.048 0.000 1.139 39 A CA -0.633 51.438 52.037 0.056 0.000 0.830 39 A CB 0.498 19.534 19.000 0.061 0.000 1.234 39 A HN 0.690 nan 8.150 nan 0.000 0.483 40 L N 2.210 123.465 121.223 0.054 0.000 2.426 40 L HA 0.252 4.594 4.340 0.003 0.000 0.271 40 L C 0.316 177.182 176.870 -0.008 0.000 1.169 40 L CA 0.565 55.407 54.840 0.004 0.000 0.836 40 L CB 0.143 42.185 42.059 -0.029 0.000 1.112 40 L HN 0.690 nan 8.230 nan 0.000 0.465 41 N N 1.492 120.167 118.700 -0.041 0.000 2.328 41 N HA 0.290 5.032 4.740 0.003 0.000 0.299 41 N C 0.562 176.032 175.510 -0.067 0.000 1.179 41 N CA -0.794 52.239 53.050 -0.028 0.000 0.793 41 N CB 1.795 40.283 38.487 0.001 0.000 1.366 41 N HN 0.338 nan 8.380 nan 0.000 0.493 42 R N 1.471 121.950 120.500 -0.034 0.000 2.117 42 R HA -0.088 4.254 4.340 0.003 0.000 0.243 42 R C 1.898 178.195 176.300 -0.005 0.000 1.143 42 R CA 2.006 58.081 56.100 -0.041 0.000 0.968 42 R CB -0.779 29.509 30.300 -0.020 0.000 0.863 42 R HN 0.766 nan 8.270 nan 0.000 0.444 43 A N 0.693 123.544 122.820 0.052 0.000 1.958 43 A HA -0.259 4.063 4.320 0.003 0.000 0.221 43 A C 1.585 179.129 177.584 -0.066 0.000 1.178 43 A CA 2.218 54.298 52.037 0.072 0.000 0.642 43 A CB -0.694 18.266 19.000 -0.066 0.000 0.816 43 A HN 0.411 nan 8.150 nan 0.000 0.453 44 D N 0.153 120.492 120.400 -0.102 0.000 2.117 44 D HA -0.119 4.522 4.640 0.003 0.000 0.197 44 D C 1.962 178.191 176.300 -0.117 0.000 0.987 44 D CA 1.229 55.164 54.000 -0.109 0.000 0.829 44 D CB -0.464 40.258 40.800 -0.131 0.000 0.961 44 D HN 0.516 nan 8.370 nan 0.000 0.460 45 L N -0.268 120.842 121.223 -0.188 0.000 2.083 45 L HA -0.100 4.241 4.340 0.003 0.000 0.209 45 L C 2.495 179.325 176.870 -0.067 0.000 1.083 45 L CA 0.942 55.697 54.840 -0.141 0.000 0.752 45 L CB -0.439 41.526 42.059 -0.156 0.000 0.899 45 L HN 0.019 nan 8.230 nan 0.000 0.433 46 M N -0.830 118.763 119.600 -0.012 0.000 2.236 46 M HA -0.169 4.312 4.480 0.003 0.000 0.266 46 M C 2.358 178.695 176.300 0.062 0.000 1.070 46 M CA 1.395 56.726 55.300 0.053 0.000 1.137 46 M CB -0.278 32.416 32.600 0.156 0.000 1.378 46 M HN 0.217 nan 8.290 nan 0.000 0.426 47 Q N 0.607 120.419 119.800 0.020 0.000 2.119 47 Q HA -0.173 4.169 4.340 0.003 0.000 0.201 47 Q C 2.257 178.168 176.000 -0.149 0.000 0.972 47 Q CA 1.313 57.108 55.803 -0.012 0.000 0.847 47 Q CB 0.014 28.698 28.738 -0.090 0.000 0.903 47 Q HN 0.335 nan 8.270 nan 0.000 0.433 48 R N 0.210 120.470 120.500 -0.401 0.000 2.092 48 R HA -0.128 4.213 4.340 0.003 0.000 0.231 48 R C 1.832 177.908 176.300 -0.373 0.000 1.119 48 R CA 1.634 57.206 56.100 -0.880 0.000 0.970 48 R CB -0.010 29.952 30.300 -0.564 0.000 0.864 48 R HN 0.427 nan 8.270 nan 0.000 0.440 49 Q N -1.142 118.574 119.800 -0.141 0.000 2.436 49 Q HA 0.019 4.361 4.340 0.003 0.000 0.209 49 Q C 0.780 176.798 176.000 0.029 0.000 0.965 49 Q CA 0.792 56.575 55.803 -0.034 0.000 0.910 49 Q CB 0.325 29.053 28.738 -0.017 0.000 0.980 49 Q HN 0.653 nan 8.270 nan 0.000 0.491 50 G N 0.541 109.379 108.800 0.063 0.000 2.137 50 G HA2 -0.319 3.643 3.960 0.003 0.000 0.237 50 G HA3 -0.319 3.643 3.960 0.003 0.000 0.237 50 G C 0.481 175.434 174.900 0.089 0.000 1.002 50 G CA 0.505 45.675 45.100 0.116 0.000 0.702 50 G HN 0.396 nan 8.290 nan 0.000 0.515 51 Q N -1.435 118.414 119.800 0.082 0.000 2.204 51 Q HA 0.202 4.544 4.340 0.003 0.000 0.198 51 Q C 0.972 177.044 176.000 0.120 0.000 0.946 51 Q CA 0.541 56.384 55.803 0.067 0.000 0.859 51 Q CB 0.558 29.314 28.738 0.030 0.000 0.946 51 Q HN 0.690 nan 8.270 nan 0.000 0.474 52 Y N 2.035 122.337 120.300 0.003 0.000 2.915 52 Y HA 0.162 4.713 4.550 0.003 0.000 0.350 52 Y C -0.980 174.935 175.900 0.025 0.000 1.061 52 Y CA -1.377 56.725 58.100 0.003 0.000 1.179 52 Y CB 0.487 38.940 38.460 -0.012 0.000 1.180 52 Y HN -0.015 nan 8.280 nan 0.000 0.605 53 D N 5.829 126.380 120.400 0.252 0.000 2.506 53 D HA -0.011 4.631 4.640 0.003 0.000 0.234 53 D C -2.055 174.301 176.300 0.094 0.000 1.143 53 D CA -0.551 53.533 54.000 0.139 0.000 0.871 53 D CB 0.814 41.677 40.800 0.104 0.000 1.190 53 D HN 0.343 nan 8.370 nan 0.000 0.459 54 P HA 0.193 nan 4.420 nan 0.000 0.272 54 P C -2.571 174.735 177.300 0.010 0.000 1.230 54 P CA -1.134 61.934 63.100 -0.053 0.000 0.788 54 P CB -0.387 31.285 31.700 -0.047 0.000 0.949 55 P HA 0.119 nan 4.420 nan 0.000 0.267 55 P C -2.154 175.156 177.300 0.017 0.000 1.200 55 P CA -0.809 62.308 63.100 0.029 0.000 0.772 55 P CB -1.275 30.439 31.700 0.023 0.000 0.855 56 P HA 0.006 nan 4.420 nan 0.000 0.265 56 P C 0.978 178.284 177.300 0.010 0.000 1.193 56 P CA 0.916 64.024 63.100 0.013 0.000 0.765 56 P CB 0.325 32.033 31.700 0.013 0.000 0.823 57 G N 1.899 110.703 108.800 0.006 0.000 2.454 57 G HA2 -0.249 3.713 3.960 0.003 0.000 0.225 57 G HA3 -0.249 3.713 3.960 0.003 0.000 0.225 57 G C 0.467 175.369 174.900 0.003 0.000 1.138 57 G CA 0.187 45.291 45.100 0.006 0.000 0.667 57 G HN 0.885 nan 8.290 nan 0.000 0.512 58 A N 0.646 123.467 122.820 0.002 0.000 2.466 58 A HA 0.636 4.958 4.320 0.003 0.000 0.238 58 A C 1.069 178.649 177.584 -0.007 0.000 1.074 58 A CA 1.326 53.361 52.037 -0.004 0.000 0.774 58 A CB 0.304 19.298 19.000 -0.010 0.000 1.015 58 A HN 2.135 nan 8.150 nan 0.000 0.498 59 S N 0.469 116.165 115.700 -0.008 0.000 2.580 59 S HA 0.387 4.859 4.470 0.003 0.000 0.274 59 S C 1.017 175.610 174.600 -0.011 0.000 1.329 59 S CA 0.183 58.379 58.200 -0.006 0.000 1.036 59 S CB 0.471 63.671 63.200 0.001 0.000 0.919 59 S HN 1.397 nan 8.310 nan 0.000 0.515 60 N N 2.697 121.387 118.700 -0.016 0.000 2.571 60 N HA 0.211 4.953 4.740 0.003 0.000 0.189 60 N C 0.451 175.956 175.510 -0.009 0.000 1.154 60 N CA 0.520 53.554 53.050 -0.027 0.000 0.907 60 N CB -0.715 37.730 38.487 -0.070 0.000 0.977 60 N HN 0.748 nan 8.380 nan 0.000 0.449 61 I N 0.775 121.350 120.570 0.007 0.000 2.472 61 I HA 0.249 4.421 4.170 0.003 0.000 0.290 61 I C 0.554 176.697 176.117 0.044 0.000 1.016 61 I CA -0.613 60.707 61.300 0.033 0.000 1.348 61 I CB 1.519 39.537 38.000 0.031 0.000 1.417 61 I HN 0.193 nan 8.210 nan 0.000 0.521 62 L N 4.438 125.704 121.223 0.073 0.000 2.482 62 L HA 0.404 4.746 4.340 0.003 0.000 0.273 62 L C 0.626 177.509 176.870 0.022 0.000 1.228 62 L CA 0.002 54.871 54.840 0.048 0.000 0.827 62 L CB 0.218 42.319 42.059 0.071 0.000 1.099 62 L HN 0.917 nan 8.230 nan 0.000 0.494 63 G N 2.347 111.148 108.800 0.002 0.000 3.152 63 G HA2 -0.094 3.867 3.960 0.003 0.000 0.666 63 G HA3 -0.094 3.867 3.960 0.003 0.000 0.666 63 G C -0.297 174.592 174.900 -0.018 0.000 1.205 63 G CA -0.865 44.235 45.100 -0.000 0.000 1.178 63 G HN 0.517 nan 8.290 nan 0.000 0.510 64 L N 1.034 122.244 121.223 -0.021 0.000 2.592 64 L HA 0.324 4.666 4.340 0.003 0.000 0.227 64 L C 1.225 178.084 176.870 -0.017 0.000 1.127 64 L CA 0.968 55.793 54.840 -0.025 0.000 0.884 64 L CB -0.248 41.797 42.059 -0.023 0.000 1.065 64 L HN 0.820 nan 8.230 nan 0.000 0.457 65 E N -0.529 119.661 120.200 -0.016 0.000 2.416 65 E HA 0.738 5.090 4.350 0.003 0.000 0.280 65 E C -1.527 175.055 176.600 -0.030 0.000 1.055 65 E CA -1.017 55.368 56.400 -0.025 0.000 0.825 65 E CB 2.190 31.881 29.700 -0.015 0.000 1.312 65 E HN -0.119 nan 8.360 nan 0.000 0.452 66 A N 0.748 123.539 122.820 -0.049 0.000 2.582 66 A HA 0.613 4.935 4.320 0.003 0.000 0.297 66 A C -1.113 176.422 177.584 -0.083 0.000 1.059 66 A CA -0.254 51.749 52.037 -0.057 0.000 0.705 66 A CB 1.676 20.641 19.000 -0.058 0.000 1.279 66 A HN 0.900 nan 8.150 nan 0.000 0.404 67 S N 0.737 116.385 115.700 -0.087 0.000 2.532 67 S HA 0.980 5.451 4.470 0.003 0.000 0.301 67 S C 0.191 174.715 174.600 -0.127 0.000 1.083 67 S CA 0.075 58.204 58.200 -0.118 0.000 1.025 67 S CB 1.795 64.927 63.200 -0.114 0.000 1.056 67 S HN 2.528 nan 8.310 nan 0.000 0.494 68 G N 1.058 109.751 108.800 -0.178 0.000 2.450 68 G HA2 0.415 4.376 3.960 0.003 0.000 0.273 68 G HA3 0.415 4.376 3.960 0.003 0.000 0.273 68 G C -1.954 172.764 174.900 -0.303 0.000 1.221 68 G CA -0.810 44.188 45.100 -0.171 0.000 0.900 68 G HN 0.812 nan 8.290 nan 0.000 0.483 69 H N -0.479 118.557 119.070 -0.057 0.000 2.529 69 H HA 0.549 5.107 4.556 0.003 0.000 0.348 69 H C 0.318 175.639 175.328 -0.011 0.000 1.079 69 H CA -0.087 55.950 56.048 -0.019 0.000 1.198 69 H CB 1.598 31.360 29.762 0.001 0.000 1.521 69 H HN 0.721 nan 8.280 nan 0.000 0.514 70 V N 2.693 122.661 119.914 0.090 0.000 2.484 70 V HA 0.057 4.179 4.120 0.003 0.000 0.276 70 V C 1.241 177.405 176.094 0.116 0.000 0.976 70 V CA 1.055 63.392 62.300 0.062 0.000 1.141 70 V CB -0.833 31.036 31.823 0.076 0.000 0.975 70 V HN 0.978 nan 8.190 nan 0.000 0.466 71 A N 3.878 126.776 122.820 0.130 0.000 1.835 71 A HA 0.488 4.810 4.320 0.003 0.000 0.213 71 A C 1.296 178.935 177.584 0.092 0.000 1.210 71 A CA 1.805 53.934 52.037 0.154 0.000 0.605 71 A CB -0.178 18.995 19.000 0.289 0.000 0.860 71 A HN 1.659 nan 8.150 nan 0.000 0.447 72 E N -1.983 118.257 120.200 0.067 0.000 2.355 72 E HA 0.693 5.044 4.350 0.003 0.000 0.261 72 E C -1.252 175.371 176.600 0.038 0.000 0.943 72 E CA -0.329 56.093 56.400 0.036 0.000 0.806 72 E CB 1.288 30.989 29.700 0.002 0.000 1.286 72 E HN 0.630 nan 8.360 nan 0.000 0.424 73 L N 0.492 121.735 121.223 0.034 0.000 2.385 73 L HA 0.856 5.198 4.340 0.003 0.000 0.273 73 L C 1.032 177.918 176.870 0.026 0.000 0.990 73 L CA -0.490 54.373 54.840 0.038 0.000 0.821 73 L CB 1.321 43.415 42.059 0.059 0.000 1.279 73 L HN 1.188 nan 8.230 nan 0.000 0.412 74 G N 1.632 110.445 108.800 0.023 0.000 2.653 74 G HA2 0.549 4.511 3.960 0.003 0.000 0.265 74 G HA3 0.549 4.511 3.960 0.003 0.000 0.265 74 G C -2.594 172.320 174.900 0.023 0.000 1.237 74 G CA -0.965 44.145 45.100 0.017 0.000 0.946 74 G HN 0.577 nan 8.290 nan 0.000 0.522 75 P HA 0.313 nan 4.420 nan 0.000 0.271 75 P C 0.510 177.825 177.300 0.025 0.000 1.218 75 P CA 1.039 64.151 63.100 0.020 0.000 0.780 75 P CB 0.990 32.699 31.700 0.014 0.000 0.901 76 G N 1.041 109.857 108.800 0.028 0.000 2.289 76 G HA2 -0.204 3.757 3.960 0.003 0.000 0.280 76 G HA3 -0.204 3.757 3.960 0.003 0.000 0.280 76 G C -0.124 174.801 174.900 0.042 0.000 1.089 76 G CA -0.588 44.531 45.100 0.031 0.000 0.939 76 G HN 0.679 nan 8.290 nan 0.000 0.499 77 C N 0.319 119.648 119.300 0.050 0.000 2.325 77 C HA 0.950 5.411 4.460 0.003 0.000 0.347 77 C C 0.671 175.704 174.990 0.071 0.000 1.263 77 C CA 1.039 60.100 59.018 0.072 0.000 1.806 77 C CB -0.041 27.750 27.740 0.085 0.000 2.405 77 C HN 1.633 nan 8.230 nan 0.000 0.537 81 W N 2.370 123.676 121.300 0.010 0.000 2.390 81 W HA 0.607 5.269 4.660 0.002 0.000 0.312 81 W C 0.381 176.909 176.519 0.015 0.000 1.123 81 W CA 0.355 57.707 57.345 0.012 0.000 1.202 81 W CB 1.213 30.681 29.460 0.013 0.000 1.251 81 W HN 0.786 nan 8.180 nan 0.000 0.511 82 K N 1.688 122.240 120.400 0.252 0.000 2.087 82 K HA 0.802 5.124 4.320 0.003 0.000 0.255 82 K C -0.188 176.519 176.600 0.177 0.000 0.988 82 K CA -0.313 56.072 56.287 0.162 0.000 0.915 82 K CB 0.148 32.709 32.500 0.102 0.000 1.043 82 K HN 0.808 nan 8.250 nan 0.000 0.457 83 I N 0.820 121.463 120.570 0.122 0.000 2.421 83 I HA 0.561 4.732 4.170 0.003 0.000 0.291 83 I C 1.458 177.640 176.117 0.108 0.000 1.089 83 I CA 0.786 62.151 61.300 0.108 0.000 1.354 83 I CB -0.616 37.430 38.000 0.076 0.000 1.413 83 I HN 1.637 nan 8.210 nan 0.000 0.513 84 G N 3.262 112.144 108.800 0.136 0.000 2.380 84 G HA2 -0.142 3.819 3.960 0.003 0.000 0.197 84 G HA3 -0.142 3.819 3.960 0.003 0.000 0.197 84 G C 0.029 175.056 174.900 0.212 0.000 1.001 84 G CA 0.029 45.221 45.100 0.152 0.000 0.668 84 G HN 0.753 nan 8.290 nan 0.000 0.483 85 D N 2.587 123.109 120.400 0.204 0.000 2.458 85 D HA 0.426 5.067 4.640 0.003 0.000 0.243 85 D C 1.206 177.608 176.300 0.170 0.000 1.146 85 D CA 1.240 55.379 54.000 0.231 0.000 0.877 85 D CB 1.208 42.243 40.800 0.391 0.000 1.176 85 D HN 0.514 nan 8.370 nan 0.000 0.461 86 T N -0.755 113.850 114.554 0.084 0.000 2.897 86 T HA 0.654 5.006 4.350 0.003 0.000 0.294 86 T C -0.165 174.524 174.700 -0.018 0.000 1.004 86 T CA -0.783 61.248 62.100 -0.115 0.000 1.106 86 T CB 1.435 70.171 68.868 -0.219 0.000 0.949 86 T HN 0.393 nan 8.240 nan 0.000 0.520 87 A N 3.704 126.438 122.820 -0.144 0.000 2.610 87 A HA 0.758 5.080 4.320 0.003 0.000 0.291 87 A C -0.539 176.927 177.584 -0.196 0.000 1.086 87 A CA -1.298 50.628 52.037 -0.184 0.000 0.677 87 A CB 1.662 20.345 19.000 -0.528 0.000 1.278 87 A HN 1.212 nan 8.150 nan 0.000 0.414 88 M N 0.313 119.811 119.600 -0.170 0.000 2.662 88 M HA 0.926 5.408 4.480 0.003 0.000 0.310 88 M C -0.487 175.721 176.300 -0.153 0.000 1.204 88 M CA -0.725 54.485 55.300 -0.150 0.000 0.891 88 M CB 2.226 34.749 32.600 -0.129 0.000 1.732 88 M HN 1.475 nan 8.290 nan 0.000 0.467 89 A N 2.246 124.989 122.820 -0.128 0.000 2.449 89 A HA 0.730 5.052 4.320 0.003 0.000 0.302 89 A C -1.526 176.009 177.584 -0.081 0.000 1.048 89 A CA -0.772 51.197 52.037 -0.114 0.000 0.708 89 A CB 1.826 20.751 19.000 -0.126 0.000 1.274 89 A HN 0.934 nan 8.150 nan 0.000 0.410 90 L N 2.220 123.402 121.223 -0.069 0.000 2.367 90 L HA 0.656 4.998 4.340 0.003 0.000 0.275 90 L C -0.977 175.873 176.870 -0.033 0.000 1.129 90 L CA 0.365 55.177 54.840 -0.047 0.000 0.839 90 L CB 0.019 42.054 42.059 -0.039 0.000 1.133 90 L HN 0.560 nan 8.230 nan 0.000 0.453 91 L N 6.940 128.148 121.223 -0.026 0.000 2.370 91 L HA 0.561 4.902 4.340 0.003 0.000 0.266 91 L C -1.591 175.270 176.870 -0.016 0.000 1.002 91 L CA -1.422 53.406 54.840 -0.021 0.000 0.818 91 L CB 2.034 44.077 42.059 -0.026 0.000 1.325 91 L HN 0.442 nan 8.230 nan 0.000 0.418 92 P HA 0.070 nan 4.420 nan 0.000 0.225 92 P C 0.405 177.681 177.300 -0.041 0.000 1.156 92 P CA 0.640 63.729 63.100 -0.018 0.000 0.787 92 P CB 0.806 32.503 31.700 -0.006 0.000 0.802 93 G N -2.718 106.063 108.800 -0.032 0.000 2.340 93 G HA2 0.398 4.360 3.960 0.003 0.000 0.299 93 G HA3 0.398 4.360 3.960 0.003 0.000 0.299 93 G C -0.090 174.801 174.900 -0.016 0.000 1.291 93 G CA 0.263 45.343 45.100 -0.033 0.000 0.841 93 G HN 0.129 nan 8.290 nan 0.000 0.500 94 G N -1.731 107.066 108.800 -0.005 0.000 2.136 94 G HA2 0.127 4.089 3.960 0.003 0.000 0.242 94 G HA3 0.127 4.089 3.960 0.003 0.000 0.242 94 G C 1.287 176.189 174.900 0.004 0.000 0.989 94 G CA 1.434 46.537 45.100 0.005 0.000 0.682 94 G HN 1.983 nan 8.290 nan 0.000 0.522 95 G N -0.696 108.102 108.800 -0.003 0.000 2.539 95 G HA2 0.222 4.184 3.960 0.003 0.000 0.215 95 G HA3 0.222 4.184 3.960 0.003 0.000 0.215 95 G C 0.894 175.791 174.900 -0.005 0.000 1.141 95 G CA 0.674 45.768 45.100 -0.010 0.000 0.806 95 G HN 0.538 nan 8.290 nan 0.000 0.533 96 Q N 1.010 120.815 119.800 0.008 0.000 3.254 96 Q HA 0.592 4.934 4.340 0.003 0.000 0.315 96 Q C -0.039 175.965 176.000 0.007 0.000 1.405 96 Q CA -0.252 55.559 55.803 0.013 0.000 0.966 96 Q CB 0.297 29.052 28.738 0.029 0.000 1.706 96 Q HN 0.413 nan 8.270 nan 0.000 0.525 97 A N -0.005 122.812 122.820 -0.004 0.000 2.586 97 A HA 0.243 4.564 4.320 0.003 0.000 0.290 97 A C -0.266 177.296 177.584 -0.036 0.000 1.086 97 A CA -0.629 51.408 52.037 0.000 0.000 0.665 97 A CB 1.095 20.110 19.000 0.025 0.000 1.279 97 A HN 0.376 nan 8.150 nan 0.000 0.423 98 Q N -1.100 118.679 119.800 -0.037 0.000 2.331 98 Q HA 0.120 4.462 4.340 0.003 0.000 0.203 98 Q C -0.896 174.820 176.000 -0.475 0.000 0.944 98 Q CA 1.255 56.936 55.803 -0.204 0.000 0.892 98 Q CB 0.110 28.772 28.738 -0.127 0.000 0.983 98 Q HN 0.624 nan 8.270 nan 0.000 0.482 99 Y N -1.831 118.468 120.300 -0.003 0.000 2.581 99 Y HA 0.576 5.127 4.550 0.003 0.000 0.345 99 Y C -0.791 175.102 175.900 -0.013 0.000 1.036 99 Y CA -1.105 56.991 58.100 -0.007 0.000 1.042 99 Y CB 2.140 40.595 38.460 -0.007 0.000 1.289 99 Y HN -0.336 nan 8.280 nan 0.000 0.471 100 V N 1.554 121.554 119.914 0.142 0.000 2.924 100 V HA 0.474 4.596 4.120 0.003 0.000 0.300 100 V C -0.878 175.244 176.094 0.047 0.000 1.227 100 V CA -0.539 61.800 62.300 0.065 0.000 0.954 100 V CB 2.150 33.983 31.823 0.017 0.000 1.055 100 V HN 0.887 nan 8.190 nan 0.000 0.429 101 T N 3.627 118.197 114.554 0.027 0.000 2.910 101 T HA 0.769 5.121 4.350 0.003 0.000 0.293 101 T C -0.583 174.107 174.700 -0.016 0.000 1.015 101 T CA -0.452 61.652 62.100 0.006 0.000 1.094 101 T CB 1.404 70.274 68.868 0.004 0.000 0.968 101 T HN 0.913 nan 8.240 nan 0.000 0.521 102 V N 4.086 123.977 119.914 -0.038 0.000 2.733 102 V HA 0.416 4.538 4.120 0.003 0.000 0.306 102 V C -2.622 173.439 176.094 -0.056 0.000 1.084 102 V CA -2.303 59.963 62.300 -0.057 0.000 0.905 102 V CB 2.090 33.852 31.823 -0.102 0.000 1.010 102 V HN 0.777 nan 8.190 nan 0.000 0.424 103 P HA 0.067 nan 4.420 nan 0.000 0.262 103 P C 0.900 178.180 177.300 -0.032 0.000 1.199 103 P CA 0.131 63.223 63.100 -0.013 0.000 0.763 103 P CB 0.388 32.093 31.700 0.008 0.000 0.790 104 E N 2.807 122.995 120.200 -0.020 0.000 2.219 104 E HA -0.218 4.134 4.350 0.003 0.000 0.198 104 E C 1.955 178.587 176.600 0.054 0.000 0.998 104 E CA 1.491 57.866 56.400 -0.042 0.000 0.818 104 E CB -1.078 28.689 29.700 0.111 0.000 0.741 104 E HN 0.505 nan 8.360 nan 0.000 0.477 105 G N 1.615 110.465 108.800 0.084 0.000 2.462 105 G HA2 -0.201 3.760 3.960 0.003 0.000 0.220 105 G HA3 -0.201 3.760 3.960 0.003 0.000 0.220 105 G C 1.563 176.512 174.900 0.082 0.000 1.121 105 G CA 0.891 46.056 45.100 0.107 0.000 0.758 105 G HN 0.249 nan 8.290 nan 0.000 0.559 106 L N 0.265 121.500 121.223 0.021 0.000 2.529 106 L HA 0.197 4.539 4.340 0.003 0.000 0.223 106 L C 0.842 177.676 176.870 -0.061 0.000 1.113 106 L CA -0.363 54.474 54.840 -0.004 0.000 0.861 106 L CB -0.278 41.771 42.059 -0.017 0.000 1.012 106 L HN -0.018 nan 8.230 nan 0.000 0.461 107 L N 1.552 122.679 121.223 -0.159 0.000 2.513 107 L HA 0.143 4.484 4.340 0.003 0.000 0.272 107 L C 0.299 177.110 176.870 -0.099 0.000 1.187 107 L CA 0.702 55.328 54.840 -0.358 0.000 0.895 107 L CB 0.206 41.675 42.059 -0.983 0.000 1.147 107 L HN 0.255 nan 8.230 nan 0.000 0.483 108 M N 4.536 124.105 119.600 -0.053 0.000 2.456 108 M HA 0.474 4.955 4.480 0.003 0.000 0.324 108 M C -2.339 174.086 176.300 0.208 0.000 1.124 108 M CA -1.812 53.580 55.300 0.153 0.000 0.959 108 M CB 2.149 34.808 32.600 0.100 0.000 1.692 108 M HN 0.335 nan 8.290 nan 0.000 0.444 109 P HA 0.084 nan 4.420 nan 0.000 0.267 109 P C -0.901 176.454 177.300 0.092 0.000 1.200 109 P CA 0.173 63.456 63.100 0.304 0.000 0.772 109 P CB 0.287 32.093 31.700 0.176 0.000 0.855 110 I N 4.417 125.014 120.570 0.044 0.000 2.379 110 I HA 0.129 4.300 4.170 0.003 0.000 0.290 110 I C -1.765 174.331 176.117 -0.035 0.000 1.063 110 I CA -2.054 59.222 61.300 -0.041 0.000 1.351 110 I CB 0.325 38.288 38.000 -0.063 0.000 1.410 110 I HN 0.168 nan 8.210 nan 0.000 0.505 111 P HA -0.014 nan 4.420 nan 0.000 0.261 111 P C 0.090 177.379 177.300 -0.017 0.000 1.173 111 P CA 0.271 63.355 63.100 -0.028 0.000 0.760 111 P CB 0.285 31.976 31.700 -0.015 0.000 0.783 112 E N 2.212 122.406 120.200 -0.010 0.000 2.558 112 E HA 0.315 4.667 4.350 0.003 0.000 0.255 112 E C 1.467 178.064 176.600 -0.005 0.000 0.968 112 E CA 0.368 56.762 56.400 -0.010 0.000 0.939 112 E CB -0.937 28.755 29.700 -0.014 0.000 0.921 112 E HN 0.903 nan 8.360 nan 0.000 0.477 113 G N 1.369 110.166 108.800 -0.005 0.000 2.232 113 G HA2 -0.210 3.752 3.960 0.003 0.000 0.226 113 G HA3 -0.210 3.752 3.960 0.003 0.000 0.226 113 G C 0.472 175.372 174.900 -0.001 0.000 0.996 113 G CA 0.107 45.207 45.100 -0.000 0.000 0.626 113 G HN 0.782 nan 8.290 nan 0.000 0.509 114 L N 2.195 123.411 121.223 -0.010 0.000 2.357 114 L HA 0.562 4.904 4.340 0.003 0.000 0.273 114 L C 1.452 178.304 176.870 -0.030 0.000 1.080 114 L CA -0.130 54.698 54.840 -0.021 0.000 0.803 114 L CB 1.356 43.384 42.059 -0.051 0.000 1.174 114 L HN 0.402 nan 8.230 nan 0.000 0.443 115 T N -1.364 113.174 114.554 -0.026 0.000 2.882 115 T HA 0.204 4.556 4.350 0.003 0.000 0.287 115 T C 1.421 176.092 174.700 -0.047 0.000 1.014 115 T CA -0.884 61.200 62.100 -0.027 0.000 1.049 115 T CB 1.335 70.195 68.868 -0.013 0.000 1.001 115 T HN 0.259 nan 8.240 nan 0.000 0.525 116 L N 1.223 122.414 121.223 -0.053 0.000 2.042 116 L HA -0.107 4.235 4.340 0.003 0.000 0.210 116 L C 3.335 180.169 176.870 -0.059 0.000 1.076 116 L CA 2.371 57.164 54.840 -0.078 0.000 0.749 116 L CB -2.350 39.656 42.059 -0.088 0.000 0.893 116 L HN 1.083 nan 8.230 nan 0.000 0.432 117 T N -1.824 112.710 114.554 -0.033 0.000 2.708 117 T HA -0.279 4.072 4.350 0.003 0.000 0.266 117 T C 1.995 176.685 174.700 -0.016 0.000 1.037 117 T CA 1.809 63.899 62.100 -0.017 0.000 1.146 117 T CB -0.257 68.608 68.868 -0.005 0.000 0.865 117 T HN 0.558 nan 8.240 nan 0.000 0.435 118 Q N 0.348 120.135 119.800 -0.021 0.000 2.124 118 Q HA 0.004 4.346 4.340 0.003 0.000 0.202 118 Q C 2.602 178.562 176.000 -0.067 0.000 0.977 118 Q CA 1.343 57.134 55.803 -0.020 0.000 0.850 118 Q CB -0.246 28.483 28.738 -0.016 0.000 0.901 118 Q HN 0.534 nan 8.270 nan 0.000 0.429 119 A N 0.744 123.502 122.820 -0.103 0.000 2.067 119 A HA -0.012 4.309 4.320 0.003 0.000 0.219 119 A C 2.178 179.687 177.584 -0.125 0.000 1.158 119 A CA 1.253 53.191 52.037 -0.165 0.000 0.661 119 A CB -0.475 18.433 19.000 -0.153 0.000 0.801 119 A HN 0.376 nan 8.150 nan 0.000 0.452 120 A N -0.463 122.316 122.820 -0.069 0.000 2.119 120 A HA 0.330 4.652 4.320 0.003 0.000 0.217 120 A C 2.078 179.663 177.584 0.001 0.000 1.153 120 A CA 1.334 53.349 52.037 -0.038 0.000 0.692 120 A CB -0.529 18.459 19.000 -0.019 0.000 0.799 120 A HN 0.968 nan 8.150 nan 0.000 0.458 121 A N -0.981 121.850 122.820 0.019 0.000 2.251 121 A HA 0.406 4.727 4.320 0.003 0.000 0.209 121 A C 1.637 179.324 177.584 0.171 0.000 1.187 121 A CA 0.374 52.471 52.037 0.100 0.000 0.823 121 A CB -0.362 18.717 19.000 0.131 0.000 0.846 121 A HN 0.482 nan 8.150 nan 0.000 0.486 122 I N -0.670 119.918 120.570 0.031 0.000 2.900 122 I HA 0.043 4.215 4.170 0.003 0.000 0.251 122 I C -0.826 175.357 176.117 0.110 0.000 1.102 122 I CA -0.146 61.148 61.300 -0.010 0.000 1.457 122 I CB -0.749 36.966 38.000 -0.474 0.000 1.285 122 I HN 0.056 nan 8.210 nan 0.000 0.459 123 P HA -0.250 nan 4.420 nan 0.000 0.214 123 P C 1.338 178.617 177.300 -0.034 0.000 1.172 123 P CA 1.722 64.771 63.100 -0.085 0.000 0.925 123 P CB 0.063 31.718 31.700 -0.077 0.000 0.793 124 E N -0.416 119.799 120.200 0.025 0.000 2.001 124 E HA -0.157 4.194 4.350 0.003 0.000 0.195 124 E C 2.056 178.696 176.600 0.067 0.000 1.002 124 E CA 1.643 58.065 56.400 0.037 0.000 0.819 124 E CB -1.368 28.357 29.700 0.042 0.000 0.769 124 E HN 0.020 nan 8.360 nan 0.000 0.454 125 A N -0.190 122.694 122.820 0.106 0.000 1.915 125 A HA -0.222 4.099 4.320 0.003 0.000 0.220 125 A C 2.167 179.743 177.584 -0.013 0.000 1.198 125 A CA 2.120 54.184 52.037 0.044 0.000 0.647 125 A CB -1.302 17.733 19.000 0.057 0.000 0.825 125 A HN 0.584 nan 8.150 nan 0.000 0.456 126 W N -0.930 120.400 121.300 0.051 0.000 2.576 126 W HA 0.244 4.905 4.660 0.002 0.000 0.275 126 W C 2.033 178.565 176.519 0.020 0.000 1.241 126 W CA 0.412 57.848 57.345 0.151 0.000 1.328 126 W CB -0.325 29.338 29.460 0.339 0.000 1.092 126 W HN 0.182 nan 8.180 nan 0.000 0.586 127 L N -0.426 120.741 121.223 -0.094 0.000 2.156 127 L HA -0.144 4.197 4.340 0.003 0.000 0.208 127 L C 2.217 179.158 176.870 0.119 0.000 1.095 127 L CA 1.206 55.947 54.840 -0.165 0.000 0.770 127 L CB -0.828 41.072 42.059 -0.264 0.000 0.914 127 L HN -0.073 nan 8.230 nan 0.000 0.439 128 T N -0.350 114.242 114.554 0.063 0.000 2.698 128 T HA -0.082 4.269 4.350 0.003 0.000 0.260 128 T C 2.046 176.725 174.700 -0.035 0.000 1.044 128 T CA 1.170 63.281 62.100 0.017 0.000 1.149 128 T CB -0.210 68.655 68.868 -0.005 0.000 0.864 128 T HN 0.397 nan 8.240 nan 0.000 0.419 129 A N 1.279 124.070 122.820 -0.047 0.000 1.917 129 A HA -0.131 4.190 4.320 0.003 0.000 0.219 129 A C 2.036 179.643 177.584 0.039 0.000 1.182 129 A CA 1.785 53.764 52.037 -0.097 0.000 0.633 129 A CB -1.048 17.846 19.000 -0.177 0.000 0.819 129 A HN 0.498 nan 8.150 nan 0.000 0.448 130 F N 0.405 120.421 119.950 0.109 0.000 2.146 130 F HA -0.156 4.372 4.527 0.002 0.000 0.298 130 F C 2.447 178.349 175.800 0.170 0.000 1.096 130 F CA 2.125 60.279 58.000 0.257 0.000 1.275 130 F CB -0.508 38.823 39.000 0.551 0.000 1.008 130 F HN 0.408 nan 8.300 nan 0.000 0.480 131 Q N 0.509 120.335 119.800 0.042 0.000 2.030 131 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 131 Q C 2.310 178.228 176.000 -0.136 0.000 0.986 131 Q CA 2.348 58.107 55.803 -0.073 0.000 0.843 131 Q CB -0.351 28.442 28.738 0.092 0.000 0.904 131 Q HN 0.562 nan 8.270 nan 0.000 0.420 132 L N 0.254 121.386 121.223 -0.151 0.000 2.017 132 L HA -0.221 4.121 4.340 0.003 0.000 0.208 132 L C 2.529 179.284 176.870 -0.193 0.000 1.073 132 L CA 1.005 55.729 54.840 -0.194 0.000 0.745 132 L CB -0.427 41.425 42.059 -0.346 0.000 0.894 132 L HN 0.296 nan 8.230 nan 0.000 0.432 133 L N -1.716 119.348 121.223 -0.264 0.000 2.131 133 L HA -0.142 4.200 4.340 0.003 0.000 0.206 133 L C 2.236 178.837 176.870 -0.448 0.000 1.087 133 L CA 1.110 55.728 54.840 -0.369 0.000 0.767 133 L CB -0.313 41.454 42.059 -0.487 0.000 0.917 133 L HN 0.308 nan 8.230 nan 0.000 0.441 134 H N -2.150 116.771 119.070 -0.249 0.000 2.367 134 H HA 0.063 4.620 4.556 0.002 0.000 0.304 134 H C 1.919 177.108 175.328 -0.231 0.000 1.023 134 H CA 0.137 56.024 56.048 -0.269 0.000 1.342 134 H CB 0.219 29.714 29.762 -0.445 0.000 1.486 134 H HN -0.053 nan 8.280 nan 0.000 0.596 135 L N 0.224 121.338 121.223 -0.182 0.000 2.093 135 L HA -0.107 4.235 4.340 0.003 0.000 0.208 135 L C 1.910 178.768 176.870 -0.021 0.000 1.085 135 L CA 1.081 55.865 54.840 -0.094 0.000 0.755 135 L CB -0.154 41.848 42.059 -0.096 0.000 0.904 135 L HN 0.170 nan 8.230 nan 0.000 0.435 136 V N -1.743 118.151 119.914 -0.034 0.000 2.627 136 V HA 0.196 4.317 4.120 0.003 0.000 0.239 136 V C 2.120 178.212 176.094 -0.003 0.000 1.077 136 V CA 1.238 63.538 62.300 -0.000 0.000 1.103 136 V CB -0.490 31.333 31.823 -0.000 0.000 0.802 136 V HN 0.387 nan 8.190 nan 0.000 0.482 137 G N -0.629 108.154 108.800 -0.028 0.000 2.838 137 G HA2 -0.037 3.925 3.960 0.003 0.000 0.210 137 G HA3 -0.037 3.925 3.960 0.003 0.000 0.210 137 G C 0.509 175.404 174.900 -0.010 0.000 1.153 137 G CA 0.393 45.489 45.100 -0.007 0.000 0.778 137 G HN 0.539 nan 8.290 nan 0.000 0.539 138 N N -0.470 118.216 118.700 -0.022 0.000 2.642 138 N HA -0.187 4.554 4.740 0.003 0.000 0.269 138 N C -0.133 175.384 175.510 0.012 0.000 1.073 138 N CA 0.423 53.479 53.050 0.009 0.000 0.748 138 N CB -1.078 37.422 38.487 0.022 0.000 0.894 138 N HN 0.162 nan 8.380 nan 0.000 0.548 139 V N 1.589 121.491 119.914 -0.019 0.000 2.637 139 V HA 0.230 4.352 4.120 0.003 0.000 0.296 139 V C 0.214 176.335 176.094 0.045 0.000 1.046 139 V CA 0.164 62.452 62.300 -0.019 0.000 1.066 139 V CB 1.321 33.078 31.823 -0.110 0.000 0.968 139 V HN 0.376 nan 8.190 nan 0.000 0.483 140 Q N 3.846 123.661 119.800 0.025 0.000 2.348 140 Q HA 0.610 4.952 4.340 0.003 0.000 0.271 140 Q C -0.008 175.994 176.000 0.003 0.000 1.067 140 Q CA -0.378 55.442 55.803 0.027 0.000 0.839 140 Q CB 1.833 30.582 28.738 0.018 0.000 1.354 140 Q HN 0.962 nan 8.270 nan 0.000 0.447 141 A N 0.242 123.064 122.820 0.004 0.000 2.587 141 A HA 0.368 4.689 4.320 0.003 0.000 0.235 141 A C 1.200 178.754 177.584 -0.050 0.000 1.044 141 A CA 1.320 53.345 52.037 -0.020 0.000 0.754 141 A CB -0.631 18.362 19.000 -0.012 0.000 0.968 141 A HN 1.097 nan 8.150 nan 0.000 0.509 142 G N 1.873 110.616 108.800 -0.095 0.000 2.195 142 G HA2 -0.200 3.762 3.960 0.003 0.000 0.246 142 G HA3 -0.200 3.762 3.960 0.003 0.000 0.246 142 G C 0.011 174.757 174.900 -0.256 0.000 0.984 142 G CA 0.350 45.351 45.100 -0.165 0.000 0.633 142 G HN 0.868 nan 8.290 nan 0.000 0.525 143 D N 0.135 120.440 120.400 -0.159 0.000 2.414 143 D HA 0.443 5.085 4.640 0.003 0.000 0.242 143 D C 0.131 176.320 176.300 -0.186 0.000 1.129 143 D CA 0.203 54.133 54.000 -0.115 0.000 0.885 143 D CB 0.266 41.049 40.800 -0.029 0.000 1.198 143 D HN 0.223 nan 8.370 nan 0.000 0.437 144 Y N 0.574 120.908 120.300 0.057 0.000 2.350 144 Y HA 0.331 4.883 4.550 0.004 0.000 0.340 144 Y C 0.308 176.227 175.900 0.031 0.000 1.006 144 Y CA -0.564 57.578 58.100 0.069 0.000 1.166 144 Y CB 1.046 39.575 38.460 0.115 0.000 1.168 144 Y HN -0.037 nan 8.280 nan 0.000 0.502 145 V N 5.777 125.773 119.914 0.136 0.000 2.378 145 V HA 0.250 4.371 4.120 0.003 0.000 0.288 145 V C -0.775 175.324 176.094 0.007 0.000 1.016 145 V CA -0.878 61.450 62.300 0.047 0.000 0.840 145 V CB 1.585 33.402 31.823 -0.010 0.000 0.994 145 V HN 0.448 nan 8.190 nan 0.000 0.431 146 L N 7.328 128.538 121.223 -0.023 0.000 2.257 146 L HA 0.580 4.921 4.340 0.003 0.000 0.290 146 L C -0.377 176.347 176.870 -0.244 0.000 1.044 146 L CA 0.150 54.911 54.840 -0.132 0.000 0.810 146 L CB 0.666 42.646 42.059 -0.131 0.000 1.193 146 L HN 0.526 nan 8.230 nan 0.000 0.425 147 I N 5.732 126.148 120.570 -0.257 0.000 2.328 147 I HA 0.290 4.461 4.170 0.003 0.000 0.287 147 I C 0.025 175.993 176.117 -0.249 0.000 1.012 147 I CA -0.626 60.562 61.300 -0.186 0.000 1.195 147 I CB 0.464 38.401 38.000 -0.106 0.000 1.350 147 I HN 0.499 nan 8.210 nan 0.000 0.464 148 H N 4.942 124.014 119.070 0.003 0.000 2.546 148 H HA 0.305 4.863 4.556 0.003 0.000 0.365 148 H C 0.847 176.169 175.328 -0.011 0.000 1.220 148 H CA 0.027 56.055 56.048 -0.033 0.000 1.386 148 H CB 1.271 31.002 29.762 -0.052 0.000 1.510 148 H HN 0.778 nan 8.280 nan 0.000 0.591 149 A N 0.880 123.775 122.820 0.124 0.000 2.511 149 A HA -0.211 4.110 4.320 0.003 0.000 0.297 149 A C 1.927 179.543 177.584 0.052 0.000 1.476 149 A CA 0.977 53.055 52.037 0.068 0.000 0.757 149 A CB -2.036 16.970 19.000 0.010 0.000 1.072 149 A HN 0.979 nan 8.150 nan 0.000 0.413 150 G N -1.045 107.778 108.800 0.038 0.000 2.462 150 G HA2 0.029 3.991 3.960 0.003 0.000 0.220 150 G HA3 0.029 3.991 3.960 0.003 0.000 0.220 150 G C 0.892 175.786 174.900 -0.010 0.000 1.121 150 G CA 1.167 46.261 45.100 -0.010 0.000 0.758 150 G HN 0.763 nan 8.290 nan 0.000 0.559 151 L N 1.987 123.217 121.223 0.011 0.000 2.928 151 L HA 0.249 4.591 4.340 0.003 0.000 0.246 151 L C 1.284 178.167 176.870 0.021 0.000 1.239 151 L CA -0.214 54.634 54.840 0.013 0.000 1.035 151 L CB -0.834 41.234 42.059 0.016 0.000 1.360 151 L HN 0.250 nan 8.230 nan 0.000 0.529 152 S N -0.891 114.821 115.700 0.021 0.000 2.606 152 S HA 0.311 4.783 4.470 0.003 0.000 0.257 152 S C 1.610 176.223 174.600 0.021 0.000 1.327 152 S CA 0.107 58.321 58.200 0.023 0.000 0.984 152 S CB 1.106 64.326 63.200 0.032 0.000 0.941 152 S HN 0.308 nan 8.310 nan 0.000 0.576 153 G N -0.120 108.699 108.800 0.033 0.000 2.418 153 G HA2 -0.126 3.835 3.960 0.003 0.000 0.217 153 G HA3 -0.126 3.835 3.960 0.003 0.000 0.217 153 G C 1.196 176.074 174.900 -0.037 0.000 1.158 153 G CA 0.821 45.942 45.100 0.035 0.000 0.771 153 G HN 0.570 nan 8.290 nan 0.000 0.545 154 V N 1.655 121.558 119.914 -0.018 0.000 2.261 154 V HA -0.073 4.048 4.120 0.003 0.000 0.246 154 V C 3.199 179.226 176.094 -0.111 0.000 1.047 154 V CA 2.060 64.321 62.300 -0.066 0.000 1.015 154 V CB -1.246 30.621 31.823 0.074 0.000 0.642 154 V HN 0.437 nan 8.190 nan 0.000 0.446 155 G N 0.664 109.449 108.800 -0.025 0.000 2.599 155 G HA2 -0.402 3.559 3.960 0.003 0.000 0.219 155 G HA3 -0.402 3.559 3.960 0.003 0.000 0.219 155 G C 1.764 176.595 174.900 -0.116 0.000 1.193 155 G CA 2.331 47.405 45.100 -0.043 0.000 0.778 155 G HN 0.589 nan 8.290 nan 0.000 0.589 156 T N -0.506 113.985 114.554 -0.104 0.000 2.867 156 T HA 0.211 4.562 4.350 0.003 0.000 0.268 156 T C 2.550 177.091 174.700 -0.266 0.000 1.057 156 T CA 1.783 63.822 62.100 -0.101 0.000 1.136 156 T CB -0.367 68.503 68.868 0.003 0.000 0.874 156 T HN 0.460 nan 8.240 nan 0.000 0.466 157 A N 2.080 124.559 122.820 -0.568 0.000 1.877 157 A HA 0.304 4.626 4.320 0.003 0.000 0.216 157 A C 2.838 179.943 177.584 -0.799 0.000 1.186 157 A CA 1.893 53.088 52.037 -1.403 0.000 0.620 157 A CB -1.430 16.567 19.000 -1.671 0.000 0.822 157 A HN 0.730 nan 8.150 nan 0.000 0.443 158 A N -0.236 122.329 122.820 -0.425 0.000 1.969 158 A HA -0.040 4.282 4.320 0.003 0.000 0.218 158 A C 2.100 179.580 177.584 -0.174 0.000 1.169 158 A CA 1.409 53.299 52.037 -0.244 0.000 0.635 158 A CB -0.600 18.294 19.000 -0.177 0.000 0.810 158 A HN 0.510 nan 8.150 nan 0.000 0.445 159 I N -0.595 119.879 120.570 -0.160 0.000 2.179 159 I HA -0.331 3.841 4.170 0.003 0.000 0.242 159 I C 2.811 178.887 176.117 -0.068 0.000 1.088 159 I CA 1.677 62.917 61.300 -0.101 0.000 1.357 159 I CB -0.420 37.531 38.000 -0.082 0.000 1.051 159 I HN 0.451 nan 8.210 nan 0.000 0.409 160 Q N 0.318 120.078 119.800 -0.066 0.000 2.083 160 Q HA -0.095 4.247 4.340 0.003 0.000 0.198 160 Q C 2.415 178.445 176.000 0.049 0.000 0.969 160 Q CA 1.137 56.958 55.803 0.031 0.000 0.838 160 Q CB -0.051 28.795 28.738 0.181 0.000 0.900 160 Q HN 0.508 nan 8.270 nan 0.000 0.436 161 L N 0.300 121.541 121.223 0.031 0.000 2.131 161 L HA -0.172 4.169 4.340 0.003 0.000 0.210 161 L C 2.300 179.195 176.870 0.041 0.000 1.092 161 L CA 1.054 55.958 54.840 0.107 0.000 0.759 161 L CB -0.555 41.595 42.059 0.152 0.000 0.903 161 L HN 0.302 nan 8.230 nan 0.000 0.435 162 T N -0.998 113.538 114.554 -0.029 0.000 2.708 162 T HA -0.134 4.217 4.350 0.003 0.000 0.266 162 T C 2.057 176.749 174.700 -0.015 0.000 1.037 162 T CA 0.896 62.970 62.100 -0.044 0.000 1.146 162 T CB -0.093 68.738 68.868 -0.062 0.000 0.865 162 T HN 0.184 nan 8.240 nan 0.000 0.435 163 R N 0.838 121.331 120.500 -0.011 0.000 2.091 163 R HA 0.074 4.416 4.340 0.003 0.000 0.238 163 R C 2.388 178.685 176.300 -0.005 0.000 1.136 163 R CA 1.078 57.174 56.100 -0.007 0.000 0.959 163 R CB -0.907 29.391 30.300 -0.003 0.000 0.856 163 R HN 0.431 nan 8.270 nan 0.000 0.437 164 M N -0.029 119.571 119.600 0.001 0.000 2.159 164 M HA -0.087 4.395 4.480 0.003 0.000 0.263 164 M C 1.644 177.944 176.300 -0.000 0.000 1.063 164 M CA 1.798 57.080 55.300 -0.030 0.000 1.110 164 M CB -0.079 32.492 32.600 -0.048 0.000 1.374 164 M HN 0.115 nan 8.290 nan 0.000 0.411 165 A N -0.612 122.248 122.820 0.066 0.000 2.238 165 A HA 0.304 4.626 4.320 0.003 0.000 0.208 165 A C 1.429 179.037 177.584 0.041 0.000 1.177 165 A CA 0.802 52.905 52.037 0.111 0.000 0.804 165 A CB -0.866 18.282 19.000 0.247 0.000 0.823 165 A HN 0.744 nan 8.150 nan 0.000 0.482 166 G N -2.125 106.680 108.800 0.008 0.000 2.136 166 G HA2 0.086 4.048 3.960 0.003 0.000 0.242 166 G HA3 0.086 4.048 3.960 0.003 0.000 0.242 166 G C 0.383 175.263 174.900 -0.034 0.000 0.989 166 G CA 0.450 45.543 45.100 -0.013 0.000 0.682 166 G HN 1.538 nan 8.290 nan 0.000 0.522 167 A N -0.596 122.204 122.820 -0.034 0.000 2.256 167 A HA 0.859 5.181 4.320 0.003 0.000 0.318 167 A C 0.291 177.836 177.584 -0.064 0.000 1.103 167 A CA -0.629 51.368 52.037 -0.066 0.000 0.860 167 A CB 0.791 19.760 19.000 -0.052 0.000 1.182 167 A HN 0.715 nan 8.150 nan 0.000 0.501 168 I N 1.718 122.237 120.570 -0.085 0.000 2.330 168 I HA 0.286 4.458 4.170 0.003 0.000 0.286 168 I C -2.430 173.712 176.117 0.042 0.000 1.025 168 I CA -1.924 59.373 61.300 -0.004 0.000 1.197 168 I CB 1.673 39.676 38.000 0.005 0.000 1.358 168 I HN 0.315 nan 8.210 nan 0.000 0.467 169 P HA 0.352 nan 4.420 nan 0.000 0.293 169 P C -0.908 176.310 177.300 -0.137 0.000 1.313 169 P CA -0.245 62.819 63.100 -0.060 0.000 0.787 169 P CB 0.804 32.459 31.700 -0.074 0.000 0.910 170 L N 4.074 125.202 121.223 -0.159 0.000 2.307 170 L HA 0.665 5.007 4.340 0.003 0.000 0.284 170 L C 0.543 177.254 176.870 -0.266 0.000 1.023 170 L CA -1.200 53.456 54.840 -0.307 0.000 0.810 170 L CB 1.780 43.726 42.059 -0.187 0.000 1.231 170 L HN 0.177 nan 8.230 nan 0.000 0.423 171 V N -0.609 119.093 119.914 -0.354 0.000 2.815 171 V HA 0.863 4.985 4.120 0.003 0.000 0.314 171 V C 0.059 176.036 176.094 -0.195 0.000 1.064 171 V CA -0.444 61.713 62.300 -0.238 0.000 0.952 171 V CB 1.761 33.478 31.823 -0.177 0.000 1.020 171 V HN 0.845 nan 8.190 nan 0.000 0.439 172 T N -0.061 114.452 114.554 -0.068 0.000 2.932 172 T HA 0.978 5.330 4.350 0.003 0.000 0.289 172 T C -0.250 174.543 174.700 0.154 0.000 1.039 172 T CA -0.148 62.009 62.100 0.095 0.000 1.024 172 T CB 1.678 70.640 68.868 0.156 0.000 1.090 172 T HN 2.387 nan 8.240 nan 0.000 0.496 173 A N 0.015 122.979 122.820 0.239 0.000 2.567 173 A HA 0.760 5.082 4.320 0.003 0.000 0.291 173 A C 0.397 177.989 177.584 0.013 0.000 1.048 173 A CA -0.468 51.697 52.037 0.213 0.000 0.661 173 A CB 0.433 19.475 19.000 0.070 0.000 1.288 173 A HN 1.399 nan 8.150 nan 0.000 0.424 174 G N -0.322 108.390 108.800 -0.147 0.000 3.233 174 G HA2 0.440 4.402 3.960 0.003 0.000 0.234 174 G HA3 0.440 4.402 3.960 0.003 0.000 0.234 174 G C 0.362 175.096 174.900 -0.277 0.000 1.137 174 G CA 1.016 45.736 45.100 -0.632 0.000 0.763 174 G HN 1.598 nan 8.290 nan 0.000 0.549 175 S N -0.303 115.315 115.700 -0.136 0.000 2.647 175 S HA 0.362 4.834 4.470 0.003 0.000 0.300 175 S C 1.163 175.731 174.600 -0.054 0.000 1.129 175 S CA -0.429 57.723 58.200 -0.079 0.000 1.029 175 S CB 1.599 64.772 63.200 -0.044 0.000 1.007 175 S HN 0.105 nan 8.310 nan 0.000 0.484 176 Q N 3.940 123.711 119.800 -0.047 0.000 2.103 176 Q HA -0.177 4.164 4.340 0.003 0.000 0.213 176 Q C 2.513 178.501 176.000 -0.020 0.000 1.008 176 Q CA 2.985 58.771 55.803 -0.029 0.000 0.879 176 Q CB -1.264 27.462 28.738 -0.021 0.000 0.946 176 Q HN 0.906 nan 8.270 nan 0.000 0.413 177 K N 1.470 121.861 120.400 -0.014 0.000 2.032 177 K HA -0.196 4.126 4.320 0.003 0.000 0.209 177 K C 1.977 178.574 176.600 -0.005 0.000 1.048 177 K CA 1.902 58.186 56.287 -0.004 0.000 0.927 177 K CB -0.847 31.656 32.500 0.005 0.000 0.712 177 K HN 0.376 nan 8.250 nan 0.000 0.441 178 K N 0.067 120.462 120.400 -0.009 0.000 2.009 178 K HA -0.011 4.311 4.320 0.003 0.000 0.210 178 K C 2.300 178.889 176.600 -0.018 0.000 1.049 178 K CA 1.540 57.824 56.287 -0.006 0.000 0.929 178 K CB -0.489 32.010 32.500 -0.002 0.000 0.714 178 K HN 0.321 nan 8.250 nan 0.000 0.440 179 L N 0.988 122.192 121.223 -0.032 0.000 2.051 179 L HA -0.333 4.008 4.340 0.003 0.000 0.214 179 L C 3.151 179.992 176.870 -0.049 0.000 1.076 179 L CA 2.153 56.960 54.840 -0.055 0.000 0.758 179 L CB -1.367 40.654 42.059 -0.063 0.000 0.890 179 L HN 0.430 nan 8.230 nan 0.000 0.433 180 Q N -0.270 119.513 119.800 -0.029 0.000 2.061 180 Q HA -0.296 4.046 4.340 0.003 0.000 0.204 180 Q C 2.045 178.037 176.000 -0.013 0.000 0.984 180 Q CA 2.258 58.050 55.803 -0.019 0.000 0.846 180 Q CB -0.841 27.892 28.738 -0.007 0.000 0.902 180 Q HN 0.451 nan 8.270 nan 0.000 0.421 181 M N 0.855 120.451 119.600 -0.005 0.000 2.080 181 M HA 0.046 4.527 4.480 0.003 0.000 0.260 181 M C 2.415 178.711 176.300 -0.007 0.000 1.068 181 M CA 1.931 57.234 55.300 0.004 0.000 1.109 181 M CB -0.789 31.821 32.600 0.017 0.000 1.342 181 M HN 0.525 nan 8.290 nan 0.000 0.405 182 A N -0.151 122.654 122.820 -0.026 0.000 1.892 182 A HA -0.199 4.123 4.320 0.003 0.000 0.218 182 A C 2.207 179.758 177.584 -0.054 0.000 1.188 182 A CA 3.078 55.087 52.037 -0.048 0.000 0.631 182 A CB -1.717 17.235 19.000 -0.080 0.000 0.822 182 A HN 0.651 nan 8.150 nan 0.000 0.447 183 E N -0.800 119.365 120.200 -0.058 0.000 2.085 183 E HA -0.205 4.146 4.350 0.003 0.000 0.194 183 E C 2.234 178.822 176.600 -0.021 0.000 0.994 183 E CA 2.863 59.234 56.400 -0.049 0.000 0.801 183 E CB -1.326 28.348 29.700 -0.044 0.000 0.743 183 E HN 0.927 nan 8.360 nan 0.000 0.453 184 K N 0.441 120.836 120.400 -0.009 0.000 2.147 184 K HA 0.198 4.520 4.320 0.003 0.000 0.205 184 K C 2.216 178.824 176.600 0.013 0.000 1.049 184 K CA 1.331 57.622 56.287 0.006 0.000 0.936 184 K CB -0.691 31.817 32.500 0.013 0.000 0.722 184 K HN 0.476 nan 8.250 nan 0.000 0.446 185 L N -1.114 120.116 121.223 0.012 0.000 2.599 185 L HA 0.231 4.572 4.340 0.003 0.000 0.230 185 L C 1.699 178.574 176.870 0.010 0.000 1.141 185 L CA 0.602 55.457 54.840 0.024 0.000 0.877 185 L CB 0.250 42.328 42.059 0.031 0.000 1.009 185 L HN 0.626 nan 8.230 nan 0.000 0.447 186 G N -0.601 108.194 108.800 -0.007 0.000 2.205 186 G HA2 -0.154 3.807 3.960 0.003 0.000 0.180 186 G HA3 -0.154 3.807 3.960 0.003 0.000 0.180 186 G C 0.346 175.224 174.900 -0.035 0.000 1.004 186 G CA -0.267 44.826 45.100 -0.012 0.000 0.670 186 G HN 0.355 nan 8.290 nan 0.000 0.496 187 A N 0.727 123.508 122.820 -0.065 0.000 2.522 187 A HA 0.690 5.012 4.320 0.003 0.000 0.256 187 A C 1.741 179.251 177.584 -0.123 0.000 1.086 187 A CA 1.251 53.218 52.037 -0.118 0.000 0.763 187 A CB 0.432 19.335 19.000 -0.161 0.000 1.024 187 A HN 1.765 nan 8.150 nan 0.000 0.502 188 A N 2.534 125.281 122.820 -0.122 0.000 2.070 188 A HA 0.388 4.710 4.320 0.003 0.000 0.220 188 A C 1.205 178.639 177.584 -0.251 0.000 1.159 188 A CA 1.784 53.780 52.037 -0.068 0.000 0.656 188 A CB -0.266 18.784 19.000 0.083 0.000 0.800 188 A HN 2.257 nan 8.150 nan 0.000 0.453 189 A N -2.499 120.010 122.820 -0.518 0.000 2.604 189 A HA 0.621 4.943 4.320 0.003 0.000 0.295 189 A C -0.217 176.873 177.584 -0.824 0.000 1.067 189 A CA 0.038 51.650 52.037 -0.708 0.000 0.683 189 A CB 0.565 18.868 19.000 -1.162 0.000 1.281 189 A HN 1.200 nan 8.150 nan 0.000 0.407 190 G N 0.090 108.403 108.800 -0.811 0.000 2.666 190 G HA2 0.656 4.617 3.960 0.003 0.000 0.303 190 G HA3 0.656 4.617 3.960 0.003 0.000 0.303 190 G C -1.180 173.340 174.900 -0.633 0.000 1.412 190 G CA -0.419 44.295 45.100 -0.643 0.000 0.979 190 G HN 0.496 nan 8.290 nan 0.000 0.507 191 F N 1.398 121.335 119.950 -0.021 0.000 2.495 191 F HA 0.429 4.957 4.527 0.002 0.000 0.327 191 F C 0.243 176.072 175.800 0.048 0.000 1.103 191 F CA -1.323 56.694 58.000 0.028 0.000 0.949 191 F CB 2.473 41.520 39.000 0.077 0.000 1.142 191 F HN 0.297 nan 8.300 nan 0.000 0.457 192 N N 2.436 121.257 118.700 0.201 0.000 2.439 192 N HA 0.038 4.779 4.740 0.003 0.000 0.249 192 N C 0.369 175.932 175.510 0.088 0.000 1.003 192 N CA -0.470 52.616 53.050 0.060 0.000 0.942 192 N CB 0.596 39.075 38.487 -0.013 0.000 1.115 192 N HN 0.661 nan 8.380 nan 0.000 0.505 193 Y N 3.305 123.694 120.300 0.149 0.000 2.509 193 Y HA 0.160 4.711 4.550 0.002 0.000 0.293 193 Y C 1.262 177.234 175.900 0.122 0.000 1.133 193 Y CA 0.934 59.133 58.100 0.165 0.000 1.283 193 Y CB -0.047 38.543 38.460 0.217 0.000 1.001 193 Y HN 0.354 nan 8.280 nan 0.000 0.555 194 K N 0.696 120.924 120.400 -0.287 0.000 2.167 194 K HA 0.025 4.347 4.320 0.003 0.000 0.203 194 K C 2.347 178.928 176.600 -0.032 0.000 1.052 194 K CA 1.360 57.571 56.287 -0.125 0.000 0.956 194 K CB -0.058 32.292 32.500 -0.250 0.000 0.735 194 K HN 0.436 nan 8.250 nan 0.000 0.451 195 K N 1.897 122.276 120.400 -0.035 0.000 2.276 195 K HA 0.021 4.343 4.320 0.003 0.000 0.198 195 K C 0.867 177.475 176.600 0.013 0.000 1.052 195 K CA 0.825 57.107 56.287 -0.009 0.000 0.984 195 K CB 0.011 32.502 32.500 -0.014 0.000 0.836 195 K HN 0.454 nan 8.250 nan 0.000 0.490 196 E N -0.069 120.154 120.200 0.038 0.000 2.423 196 E HA 0.346 4.698 4.350 0.003 0.000 0.269 196 E C -1.719 174.889 176.600 0.013 0.000 0.948 196 E CA -0.714 55.699 56.400 0.021 0.000 0.802 196 E CB 1.454 31.172 29.700 0.029 0.000 1.339 196 E HN 0.010 nan 8.360 nan 0.000 0.445 197 D N 0.771 121.126 120.400 -0.076 0.000 2.339 197 D HA 0.080 4.722 4.640 0.003 0.000 0.241 197 D C 0.564 176.708 176.300 -0.259 0.000 1.183 197 D CA -0.672 53.211 54.000 -0.194 0.000 0.859 197 D CB 0.140 40.793 40.800 -0.246 0.000 1.067 197 D HN 0.494 nan 8.370 nan 0.000 0.484 198 F N 2.359 122.186 119.950 -0.205 0.000 2.451 198 F HA 0.018 4.546 4.527 0.002 0.000 0.299 198 F C 1.899 177.478 175.800 -0.369 0.000 1.101 198 F CA 0.194 58.029 58.000 -0.276 0.000 1.436 198 F CB -0.575 38.392 39.000 -0.054 0.000 1.074 198 F HN 0.296 nan 8.300 nan 0.000 0.553 199 S N 0.642 115.831 115.700 -0.851 0.000 2.357 199 S HA -0.111 4.360 4.470 0.003 0.000 0.221 199 S C 2.354 176.722 174.600 -0.386 0.000 1.031 199 S CA 1.517 59.355 58.200 -0.603 0.000 0.982 199 S CB -0.616 62.177 63.200 -0.678 0.000 0.853 199 S HN 0.649 nan 8.310 nan 0.000 0.458 200 E N 0.679 120.661 120.200 -0.363 0.000 2.150 200 E HA 0.118 4.470 4.350 0.003 0.000 0.193 200 E C 2.046 178.476 176.600 -0.282 0.000 0.985 200 E CA 1.386 57.627 56.400 -0.266 0.000 0.814 200 E CB -1.107 28.465 29.700 -0.215 0.000 0.752 200 E HN 0.685 nan 8.360 nan 0.000 0.466 201 A N 0.377 122.946 122.820 -0.419 0.000 1.929 201 A HA -0.040 4.281 4.320 0.003 0.000 0.216 201 A C 2.628 179.816 177.584 -0.660 0.000 1.176 201 A CA 2.188 53.876 52.037 -0.582 0.000 0.628 201 A CB -0.614 17.815 19.000 -0.952 0.000 0.816 201 A HN 0.433 nan 8.150 nan 0.000 0.444 202 T N 0.477 114.637 114.554 -0.656 0.000 2.770 202 T HA -0.027 4.325 4.350 0.003 0.000 0.263 202 T C 1.831 176.472 174.700 -0.098 0.000 1.039 202 T CA 1.331 63.268 62.100 -0.271 0.000 1.142 202 T CB -0.357 68.445 68.868 -0.109 0.000 0.868 202 T HN 0.353 nan 8.240 nan 0.000 0.435 203 L N 0.824 121.959 121.223 -0.147 0.000 2.017 203 L HA -0.181 4.161 4.340 0.003 0.000 0.208 203 L C 2.940 179.754 176.870 -0.093 0.000 1.073 203 L CA 1.240 56.012 54.840 -0.114 0.000 0.745 203 L CB -0.655 41.330 42.059 -0.123 0.000 0.894 203 L HN 0.113 nan 8.230 nan 0.000 0.432 204 K N -0.195 120.149 120.400 -0.092 0.000 2.000 204 K HA -0.271 4.051 4.320 0.003 0.000 0.218 204 K C 1.856 178.446 176.600 -0.017 0.000 1.053 204 K CA 2.072 58.327 56.287 -0.053 0.000 0.946 204 K CB -1.115 31.361 32.500 -0.040 0.000 0.723 204 K HN 0.330 nan 8.250 nan 0.000 0.446 205 F N 1.921 121.825 119.950 -0.077 0.000 2.154 205 F HA -0.233 4.296 4.527 0.003 0.000 0.301 205 F C 2.242 177.938 175.800 -0.173 0.000 1.087 205 F CA 2.104 60.085 58.000 -0.030 0.000 1.274 205 F CB -0.421 38.660 39.000 0.135 0.000 1.009 205 F HN 0.356 nan 8.300 nan 0.000 0.485 206 T N -3.047 111.430 114.554 -0.127 0.000 3.188 206 T HA 0.109 4.460 4.350 0.003 0.000 0.250 206 T C 0.628 175.184 174.700 -0.240 0.000 1.077 206 T CA 0.367 62.223 62.100 -0.407 0.000 0.967 206 T CB -0.403 68.200 68.868 -0.440 0.000 1.006 206 T HN 0.048 nan 8.240 nan 0.000 0.552 207 K N 0.329 120.627 120.400 -0.169 0.000 3.148 207 K HA -0.150 4.172 4.320 0.003 0.000 0.267 207 K C 1.546 178.097 176.600 -0.081 0.000 0.996 207 K CA 0.934 57.155 56.287 -0.110 0.000 0.737 207 K CB -2.505 29.938 32.500 -0.096 0.000 1.308 207 K HN 1.684 nan 8.250 nan 0.000 0.470 208 G N -2.186 106.564 108.800 -0.084 0.000 2.212 208 G HA2 -0.331 3.631 3.960 0.003 0.000 0.266 208 G HA3 -0.331 3.631 3.960 0.003 0.000 0.266 208 G C 1.076 175.945 174.900 -0.051 0.000 0.978 208 G CA 1.006 46.067 45.100 -0.065 0.000 0.632 208 G HN 1.620 nan 8.290 nan 0.000 0.537 209 A N -0.052 122.737 122.820 -0.052 0.000 1.968 209 A HA 0.543 4.865 4.320 0.003 0.000 0.217 209 A C 2.486 180.064 177.584 -0.010 0.000 1.169 209 A CA 2.107 54.136 52.037 -0.014 0.000 0.638 209 A CB -0.542 18.470 19.000 0.021 0.000 0.812 209 A HN 2.686 nan 8.150 nan 0.000 0.446 210 G N -1.757 107.013 108.800 -0.050 0.000 2.760 210 G HA2 0.078 4.040 3.960 0.003 0.000 0.246 210 G HA3 0.078 4.040 3.960 0.003 0.000 0.246 210 G C -0.102 174.811 174.900 0.022 0.000 1.359 210 G CA -0.091 44.991 45.100 -0.030 0.000 0.861 210 G HN 1.683 nan 8.290 nan 0.000 0.541 211 V N -2.126 117.819 119.914 0.052 0.000 2.427 211 V HA 0.618 4.740 4.120 0.003 0.000 0.286 211 V C 1.122 177.290 176.094 0.123 0.000 1.034 211 V CA -0.010 62.365 62.300 0.124 0.000 0.893 211 V CB 1.514 33.394 31.823 0.094 0.000 0.982 211 V HN 0.739 nan 8.190 nan 0.000 0.452 212 N N 2.530 121.326 118.700 0.160 0.000 2.396 212 N HA 0.163 4.905 4.740 0.003 0.000 0.180 212 N C -0.150 175.420 175.510 0.099 0.000 1.028 212 N CA 0.709 53.829 53.050 0.118 0.000 0.893 212 N CB 0.038 38.589 38.487 0.106 0.000 0.967 212 N HN 0.641 nan 8.380 nan 0.000 0.440 213 L N 0.453 121.734 121.223 0.095 0.000 2.543 213 L HA 0.474 4.816 4.340 0.003 0.000 0.265 213 L C -1.859 175.057 176.870 0.078 0.000 0.945 213 L CA -0.484 54.408 54.840 0.086 0.000 0.869 213 L CB 1.592 43.679 42.059 0.047 0.000 1.294 213 L HN -0.085 nan 8.230 nan 0.000 0.405 214 I N 5.821 126.462 120.570 0.119 0.000 2.389 214 I HA 0.380 4.551 4.170 0.003 0.000 0.288 214 I C -0.694 175.553 176.117 0.218 0.000 0.999 214 I CA -0.632 60.733 61.300 0.108 0.000 1.129 214 I CB 1.618 39.647 38.000 0.047 0.000 1.288 214 I HN 0.422 nan 8.210 nan 0.000 0.444 215 L N 5.774 127.096 121.223 0.165 0.000 2.261 215 L HA 0.345 4.687 4.340 0.003 0.000 0.289 215 L C -0.492 176.668 176.870 0.484 0.000 1.059 215 L CA -0.167 54.855 54.840 0.304 0.000 0.816 215 L CB 0.497 42.650 42.059 0.157 0.000 1.191 215 L HN 0.518 nan 8.230 nan 0.000 0.431 216 D N 2.801 123.540 120.400 0.565 0.000 2.440 216 D HA 0.260 4.902 4.640 0.003 0.000 0.239 216 D C 0.361 176.620 176.300 -0.068 0.000 1.084 216 D CA -0.631 53.609 54.000 0.401 0.000 0.843 216 D CB 1.352 42.505 40.800 0.590 0.000 1.097 216 D HN 0.601 nan 8.370 nan 0.000 0.531 217 C N 3.207 122.283 119.300 -0.373 0.000 2.974 217 C HA 0.423 4.885 4.460 0.003 0.000 0.282 217 C C 1.585 176.340 174.990 -0.392 0.000 1.292 217 C CA -0.546 58.061 59.018 -0.685 0.000 1.710 217 C CB -0.953 26.285 27.740 -0.837 0.000 2.036 217 C HN 0.531 nan 8.230 nan 0.000 0.629 218 I N 1.404 121.776 120.570 -0.330 0.000 2.899 218 I HA 0.327 4.498 4.170 0.003 0.000 0.257 218 I C 2.115 178.078 176.117 -0.256 0.000 1.115 218 I CA 1.958 62.994 61.300 -0.440 0.000 1.451 218 I CB -1.668 35.779 38.000 -0.922 0.000 1.251 218 I HN 0.507 nan 8.210 nan 0.000 0.456 219 G N 1.153 109.907 108.800 -0.078 0.000 2.652 219 G HA2 -0.310 3.652 3.960 0.003 0.000 0.278 219 G HA3 -0.310 3.652 3.960 0.003 0.000 0.278 219 G C 1.155 176.183 174.900 0.213 0.000 1.263 219 G CA 0.571 45.724 45.100 0.088 0.000 0.966 219 G HN 0.503 nan 8.290 nan 0.000 0.544 220 G N 0.562 109.450 108.800 0.147 0.000 2.480 220 G HA2 0.028 3.990 3.960 0.003 0.000 0.216 220 G HA3 0.028 3.990 3.960 0.003 0.000 0.216 220 G C 2.371 177.494 174.900 0.372 0.000 1.200 220 G CA 3.470 48.740 45.100 0.284 0.000 0.782 220 G HN 2.030 nan 8.290 nan 0.000 0.554 221 S N -0.640 115.165 115.700 0.174 0.000 2.400 221 S HA -0.122 4.350 4.470 0.003 0.000 0.232 221 S C 1.997 176.789 174.600 0.319 0.000 1.025 221 S CA 1.223 59.527 58.200 0.173 0.000 0.993 221 S CB -0.644 62.593 63.200 0.061 0.000 0.808 221 S HN 0.597 nan 8.310 nan 0.000 0.478 222 Y N 1.039 121.379 120.300 0.067 0.000 2.457 222 Y HA 0.146 4.697 4.550 0.003 0.000 0.263 222 Y C 2.082 178.076 175.900 0.157 0.000 1.164 222 Y CA -0.594 57.562 58.100 0.094 0.000 1.274 222 Y CB -0.042 38.400 38.460 -0.030 0.000 1.097 222 Y HN 0.507 nan 8.280 nan 0.000 0.523 223 W N 1.677 123.164 121.300 0.311 0.000 2.355 223 W HA -0.167 4.495 4.660 0.002 0.000 0.309 223 W C 1.026 177.676 176.519 0.217 0.000 1.206 223 W CA 1.408 58.998 57.345 0.409 0.000 1.284 223 W CB -0.645 29.060 29.460 0.408 0.000 1.145 223 W HN 0.143 nan 8.180 nan 0.000 0.502 224 E N 1.348 121.001 120.200 -0.911 0.000 2.038 224 E HA -0.220 4.132 4.350 0.003 0.000 0.195 224 E C 2.103 178.423 176.600 -0.468 0.000 1.000 224 E CA 1.819 57.591 56.400 -1.047 0.000 0.803 224 E CB -0.588 28.445 29.700 -1.112 0.000 0.750 224 E HN 0.347 nan 8.360 nan 0.000 0.448 225 K N 0.609 120.741 120.400 -0.447 0.000 2.113 225 K HA -0.134 4.187 4.320 0.003 0.000 0.208 225 K C 2.062 178.443 176.600 -0.366 0.000 1.047 225 K CA 1.125 57.084 56.287 -0.547 0.000 0.928 225 K CB -0.073 31.822 32.500 -1.008 0.000 0.716 225 K HN 0.038 nan 8.250 nan 0.000 0.446 226 N N 0.593 119.176 118.700 -0.196 0.000 2.080 226 N HA -0.136 4.606 4.740 0.003 0.000 0.189 226 N C 1.818 176.999 175.510 -0.548 0.000 1.036 226 N CA 0.889 53.743 53.050 -0.327 0.000 0.846 226 N CB -0.433 37.683 38.487 -0.619 0.000 1.015 226 N HN -0.029 nan 8.380 nan 0.000 0.423 227 V N 1.783 121.399 119.914 -0.496 0.000 2.490 227 V HA -0.203 3.918 4.120 0.003 0.000 0.250 227 V C 1.686 177.732 176.094 -0.080 0.000 1.061 227 V CA 1.619 63.823 62.300 -0.160 0.000 1.064 227 V CB -0.484 31.531 31.823 0.320 0.000 0.670 227 V HN 0.236 nan 8.190 nan 0.000 0.461 228 N N 0.296 118.919 118.700 -0.129 0.000 2.104 228 N HA -0.154 4.587 4.740 0.003 0.000 0.190 228 N C 1.670 177.105 175.510 -0.125 0.000 1.024 228 N CA 2.013 54.985 53.050 -0.129 0.000 0.853 228 N CB -0.521 37.843 38.487 -0.204 0.000 1.008 228 N HN 0.804 nan 8.380 nan 0.000 0.424 229 C N -0.938 118.273 119.300 -0.149 0.000 2.791 229 C HA 0.464 4.925 4.460 0.003 0.000 0.270 229 C C 0.745 175.695 174.990 -0.068 0.000 1.257 229 C CA -1.340 57.612 59.018 -0.110 0.000 1.699 229 C CB -1.581 26.093 27.740 -0.110 0.000 1.904 229 C HN 0.178 nan 8.230 nan 0.000 0.603 230 L N 2.802 123.978 121.223 -0.078 0.000 2.453 230 L HA 0.507 4.849 4.340 0.003 0.000 0.272 230 L C 0.756 177.634 176.870 0.013 0.000 1.182 230 L CA 0.412 55.234 54.840 -0.029 0.000 0.858 230 L CB 0.160 42.210 42.059 -0.015 0.000 1.120 230 L HN 0.477 nan 8.230 nan 0.000 0.474 231 A N 5.364 128.209 122.820 0.041 0.000 2.366 231 A HA 0.335 4.657 4.320 0.003 0.000 0.249 231 A C 0.023 177.643 177.584 0.060 0.000 1.084 231 A CA -0.611 51.458 52.037 0.053 0.000 0.794 231 A CB -0.025 19.023 19.000 0.081 0.000 1.034 231 A HN 0.793 nan 8.150 nan 0.000 0.491 232 L N 1.194 122.448 121.223 0.053 0.000 2.593 232 L HA -0.054 4.288 4.340 0.003 0.000 0.287 232 L C 0.317 177.224 176.870 0.061 0.000 1.243 232 L CA 0.714 55.586 54.840 0.054 0.000 0.890 232 L CB -0.061 42.024 42.059 0.044 0.000 1.134 232 L HN 0.875 nan 8.230 nan 0.000 0.502 233 D N 1.177 121.614 120.400 0.062 0.000 3.059 233 D HA -0.140 4.502 4.640 0.003 0.000 0.220 233 D C 0.548 176.894 176.300 0.078 0.000 1.169 233 D CA 1.148 55.186 54.000 0.062 0.000 0.902 233 D CB -0.977 39.854 40.800 0.051 0.000 1.116 233 D HN 0.805 nan 8.370 nan 0.000 0.417 234 G N 0.257 109.114 108.800 0.095 0.000 2.378 234 G HA2 0.354 4.316 3.960 0.003 0.000 0.255 234 G HA3 0.354 4.316 3.960 0.003 0.000 0.255 234 G C 0.191 175.179 174.900 0.146 0.000 1.270 234 G CA -0.415 44.752 45.100 0.112 0.000 0.876 234 G HN -0.020 nan 8.290 nan 0.000 0.521 235 R N 1.147 121.731 120.500 0.140 0.000 2.267 235 R HA 0.215 4.556 4.340 0.003 0.000 0.319 235 R C -0.692 175.768 176.300 0.267 0.000 1.067 235 R CA -0.536 55.664 56.100 0.167 0.000 0.936 235 R CB 0.759 31.125 30.300 0.110 0.000 1.006 235 R HN 0.592 nan 8.270 nan 0.000 0.452 236 W N 5.973 127.319 121.300 0.077 0.000 2.282 236 W HA 0.354 5.016 4.660 0.002 0.000 0.322 236 W C -1.305 175.276 176.519 0.103 0.000 1.011 236 W CA -1.250 56.160 57.345 0.109 0.000 1.392 236 W CB 0.843 30.378 29.460 0.124 0.000 1.215 236 W HN 0.207 nan 8.180 nan 0.000 0.394 237 V N 8.700 128.888 119.914 0.457 0.000 2.353 237 V HA 0.121 4.242 4.120 0.003 0.000 0.264 237 V C -0.067 176.236 176.094 0.349 0.000 1.049 237 V CA -0.740 61.725 62.300 0.274 0.000 0.896 237 V CB 0.695 32.623 31.823 0.176 0.000 1.025 237 V HN 0.350 nan 8.190 nan 0.000 0.475 238 L N 7.390 128.713 121.223 0.166 0.000 2.257 238 L HA 0.440 4.781 4.340 0.003 0.000 0.290 238 L C 0.056 177.036 176.870 0.183 0.000 1.044 238 L CA 0.125 55.040 54.840 0.125 0.000 0.810 238 L CB 0.663 42.660 42.059 -0.102 0.000 1.193 238 L HN 0.708 nan 8.230 nan 0.000 0.425 239 Y N 2.990 123.300 120.300 0.017 0.000 2.672 239 Y HA 0.804 5.356 4.550 0.003 0.000 0.252 239 Y C 0.165 176.050 175.900 -0.025 0.000 1.132 239 Y CA -0.422 57.674 58.100 -0.007 0.000 1.228 239 Y CB -0.187 38.280 38.460 0.012 0.000 1.310 239 Y HN 0.500 nan 8.280 nan 0.000 0.549 240 G N 0.613 109.172 108.800 -0.401 0.000 2.692 240 G HA2 0.546 4.508 3.960 0.003 0.000 0.291 240 G HA3 0.546 4.508 3.960 0.003 0.000 0.291 240 G C -1.572 173.177 174.900 -0.252 0.000 1.423 240 G CA -0.977 43.914 45.100 -0.349 0.000 0.843 240 G HN 0.145 nan 8.290 nan 0.000 0.486 241 L N 1.534 122.629 121.223 -0.213 0.000 3.083 241 L HA 0.254 4.596 4.340 0.003 0.000 0.286 241 L C 1.740 178.505 176.870 -0.175 0.000 1.307 241 L CA -0.190 54.546 54.840 -0.174 0.000 0.897 241 L CB 0.553 42.524 42.059 -0.147 0.000 1.306 241 L HN 0.540 nan 8.230 nan 0.000 0.569 242 M N -0.025 119.446 119.600 -0.216 0.000 2.159 242 M HA -0.045 4.436 4.480 0.003 0.000 0.263 242 M C 1.758 177.934 176.300 -0.207 0.000 1.063 242 M CA 1.855 57.031 55.300 -0.207 0.000 1.110 242 M CB -0.107 32.346 32.600 -0.244 0.000 1.374 242 M HN 0.509 nan 8.290 nan 0.000 0.411 243 G N 0.237 108.885 108.800 -0.254 0.000 3.518 243 G HA2 0.460 4.422 3.960 0.003 0.000 0.273 243 G HA3 0.460 4.422 3.960 0.003 0.000 0.273 243 G C 0.402 175.239 174.900 -0.105 0.000 1.199 243 G CA 0.227 45.196 45.100 -0.219 0.000 0.899 243 G HN 0.654 nan 8.290 nan 0.000 0.533 244 G N -1.620 107.123 108.800 -0.095 0.000 2.699 244 G HA2 0.282 4.244 3.960 0.003 0.000 0.686 244 G HA3 0.282 4.244 3.960 0.003 0.000 0.686 244 G C 0.674 175.544 174.900 -0.050 0.000 1.301 244 G CA -0.298 44.768 45.100 -0.057 0.000 0.816 244 G HN 0.981 nan 8.290 nan 0.000 0.595 245 G N -0.572 108.196 108.800 -0.054 0.000 3.159 245 G HA2 0.442 4.404 3.960 0.003 0.000 0.232 245 G HA3 0.442 4.404 3.960 0.003 0.000 0.232 245 G C 0.191 175.052 174.900 -0.064 0.000 1.116 245 G CA 0.793 45.854 45.100 -0.066 0.000 0.767 245 G HN 0.749 nan 8.290 nan 0.000 0.547 246 D N 0.610 120.989 120.400 -0.036 0.000 2.341 246 D HA 0.408 5.050 4.640 0.003 0.000 0.245 246 D C 0.009 176.284 176.300 -0.041 0.000 1.106 246 D CA 0.284 54.259 54.000 -0.041 0.000 0.905 246 D CB 1.552 42.346 40.800 -0.011 0.000 1.202 246 D HN -0.116 nan 8.370 nan 0.000 0.426 247 I N 2.268 122.755 120.570 -0.138 0.000 2.545 247 I HA 0.338 4.509 4.170 0.003 0.000 0.292 247 I C -0.521 175.511 176.117 -0.141 0.000 1.040 247 I CA -0.672 60.448 61.300 -0.299 0.000 1.068 247 I CB 1.606 39.223 38.000 -0.638 0.000 1.251 247 I HN 0.304 nan 8.210 nan 0.000 0.424 248 N N 3.902 122.650 118.700 0.081 0.000 2.609 248 N HA 0.657 5.398 4.740 0.003 0.000 0.268 248 N C -0.466 175.214 175.510 0.284 0.000 1.106 248 N CA 0.084 53.202 53.050 0.114 0.000 0.823 248 N CB 1.870 40.433 38.487 0.126 0.000 1.263 248 N HN 0.994 nan 8.380 nan 0.000 0.533 249 G N 2.397 111.281 108.800 0.139 0.000 2.362 249 G HA2 0.039 4.000 3.960 0.003 0.000 0.288 249 G HA3 0.039 4.000 3.960 0.003 0.000 0.288 249 G C -2.923 172.057 174.900 0.133 0.000 1.305 249 G CA -0.707 44.563 45.100 0.283 0.000 0.910 249 G HN 0.239 nan 8.290 nan 0.000 0.518 250 P HA 0.262 nan 4.420 nan 0.000 0.218 250 P C 1.265 178.714 177.300 0.249 0.000 1.793 250 P CA -0.408 62.802 63.100 0.183 0.000 0.941 250 P CB 0.450 32.262 31.700 0.187 0.000 1.919 251 L N 0.543 121.761 121.223 -0.008 0.000 2.012 251 L HA -0.155 4.187 4.340 0.003 0.000 0.210 251 L C 1.854 178.913 176.870 0.316 0.000 1.073 251 L CA 2.097 56.959 54.840 0.037 0.000 0.748 251 L CB -1.117 40.690 42.059 -0.420 0.000 0.891 251 L HN -0.071 nan 8.230 nan 0.000 0.431 252 F N -0.085 119.848 119.950 -0.028 0.000 2.102 252 F HA -0.154 4.375 4.527 0.003 0.000 0.298 252 F C 2.722 178.549 175.800 0.045 0.000 1.105 252 F CA 1.259 59.258 58.000 -0.002 0.000 1.239 252 F CB -1.499 37.484 39.000 -0.028 0.000 0.991 252 F HN 0.109 nan 8.300 nan 0.000 0.474 253 S N -0.056 115.800 115.700 0.260 0.000 2.356 253 S HA -0.192 4.280 4.470 0.003 0.000 0.223 253 S C 1.982 176.682 174.600 0.165 0.000 1.032 253 S CA 1.337 59.640 58.200 0.172 0.000 1.005 253 S CB -0.281 63.002 63.200 0.139 0.000 0.867 253 S HN 0.348 nan 8.310 nan 0.000 0.449 254 K N 0.463 120.991 120.400 0.214 0.000 2.057 254 K HA 0.008 4.329 4.320 0.003 0.000 0.206 254 K C 2.136 178.861 176.600 0.209 0.000 1.050 254 K CA 0.864 57.278 56.287 0.212 0.000 0.935 254 K CB -0.330 32.344 32.500 0.291 0.000 0.715 254 K HN 0.143 nan 8.250 nan 0.000 0.439 255 L N 1.285 122.658 121.223 0.251 0.000 2.027 255 L HA -0.132 4.210 4.340 0.003 0.000 0.206 255 L C 2.103 179.049 176.870 0.127 0.000 1.074 255 L CA 1.304 56.279 54.840 0.226 0.000 0.745 255 L CB -0.531 41.659 42.059 0.219 0.000 0.898 255 L HN 0.090 nan 8.230 nan 0.000 0.433 256 L N -1.613 119.662 121.223 0.088 0.000 2.042 256 L HA -0.258 4.083 4.340 0.003 0.000 0.210 256 L C 2.589 179.494 176.870 0.058 0.000 1.076 256 L CA 2.071 56.937 54.840 0.044 0.000 0.749 256 L CB -1.055 41.022 42.059 0.030 0.000 0.893 256 L HN 0.314 nan 8.230 nan 0.000 0.432 257 F N 0.044 120.040 119.950 0.076 0.000 2.202 257 F HA -0.150 4.378 4.527 0.003 0.000 0.301 257 F C 2.266 178.102 175.800 0.061 0.000 1.082 257 F CA 1.627 59.666 58.000 0.064 0.000 1.313 257 F CB -0.456 38.585 39.000 0.068 0.000 1.024 257 F HN 0.257 nan 8.300 nan 0.000 0.495 258 K N -0.285 120.162 120.400 0.078 0.000 2.417 258 K HA 0.135 4.456 4.320 0.003 0.000 0.196 258 K C 0.607 177.250 176.600 0.071 0.000 1.023 258 K CA 0.065 56.397 56.287 0.074 0.000 1.122 258 K CB -0.458 32.097 32.500 0.092 0.000 0.850 258 K HN 0.494 nan 8.250 nan 0.000 0.521 259 R N 0.454 120.990 120.500 0.060 0.000 3.322 259 R HA -0.155 4.187 4.340 0.003 0.000 0.253 259 R C 0.497 176.837 176.300 0.066 0.000 0.987 259 R CA 0.567 56.696 56.100 0.049 0.000 0.666 259 R CB -2.369 27.955 30.300 0.039 0.000 1.072 259 R HN 0.278 nan 8.270 nan 0.000 0.447 260 G N 0.060 108.916 108.800 0.094 0.000 2.503 260 G HA2 0.377 4.338 3.960 0.003 0.000 0.257 260 G HA3 0.377 4.338 3.960 0.003 0.000 0.257 260 G C -0.372 174.591 174.900 0.105 0.000 1.214 260 G CA -0.305 44.880 45.100 0.141 0.000 0.839 260 G HN 0.126 nan 8.290 nan 0.000 0.559 261 S N -0.208 115.570 115.700 0.130 0.000 2.478 261 S HA 0.328 4.800 4.470 0.003 0.000 0.312 261 S C -0.673 173.988 174.600 0.102 0.000 1.094 261 S CA -0.435 57.810 58.200 0.075 0.000 1.081 261 S CB 1.459 64.695 63.200 0.061 0.000 1.007 261 S HN 0.530 nan 8.310 nan 0.000 0.475 262 L N 5.746 126.952 121.223 -0.028 0.000 2.314 262 L HA 0.575 4.916 4.340 0.003 0.000 0.275 262 L C -1.290 175.493 176.870 -0.144 0.000 1.068 262 L CA -0.087 54.639 54.840 -0.190 0.000 0.894 262 L CB -0.257 41.542 42.059 -0.433 0.000 1.275 262 L HN 0.550 nan 8.230 nan 0.000 0.432 263 I N 3.621 124.155 120.570 -0.060 0.000 2.336 263 I HA 0.383 4.555 4.170 0.003 0.000 0.292 263 I C 0.499 176.597 176.117 -0.031 0.000 0.991 263 I CA -0.293 60.988 61.300 -0.032 0.000 1.227 263 I CB 1.686 39.696 38.000 0.015 0.000 1.366 263 I HN 0.606 nan 8.210 nan 0.000 0.466 264 T N 1.723 116.251 114.554 -0.043 0.000 2.829 264 T HA 0.566 4.917 4.350 0.003 0.000 0.282 264 T C -0.302 174.398 174.700 -0.002 0.000 0.990 264 T CA -0.705 61.380 62.100 -0.025 0.000 1.028 264 T CB 1.667 70.499 68.868 -0.060 0.000 0.951 264 T HN 0.468 nan 8.240 nan 0.000 0.460 265 S N 2.607 118.331 115.700 0.040 0.000 2.500 265 S HA 0.721 5.193 4.470 0.003 0.000 0.301 265 S C -0.914 173.713 174.600 0.044 0.000 1.092 265 S CA -0.876 57.341 58.200 0.028 0.000 1.030 265 S CB 0.299 63.519 63.200 0.033 0.000 1.031 265 S HN 0.711 nan 8.310 nan 0.000 0.483 266 L N 4.588 125.808 121.223 -0.005 0.000 2.354 266 L HA 0.586 4.928 4.340 0.003 0.000 0.269 266 L C 0.140 177.005 176.870 -0.009 0.000 1.005 266 L CA -0.655 54.195 54.840 0.016 0.000 0.819 266 L CB 1.868 43.925 42.059 -0.004 0.000 1.311 266 L HN 0.661 nan 8.230 nan 0.000 0.423 267 L N 1.487 122.739 121.223 0.049 0.000 2.526 267 L HA 0.288 4.629 4.340 0.003 0.000 0.210 267 L C 2.269 179.173 176.870 0.057 0.000 1.048 267 L CA 1.014 55.886 54.840 0.054 0.000 0.852 267 L CB -0.387 41.735 42.059 0.106 0.000 1.128 267 L HN 0.595 nan 8.230 nan 0.000 0.482 268 R N -0.094 120.458 120.500 0.087 0.000 2.103 268 R HA -0.163 4.178 4.340 0.003 0.000 0.242 268 R C 1.899 178.233 176.300 0.057 0.000 1.142 268 R CA 1.916 58.062 56.100 0.077 0.000 0.960 268 R CB -0.206 30.162 30.300 0.113 0.000 0.858 268 R HN 0.636 nan 8.270 nan 0.000 0.439 269 S N 0.021 115.753 115.700 0.054 0.000 2.603 269 S HA 0.132 4.604 4.470 0.003 0.000 0.220 269 S C 0.557 175.148 174.600 -0.016 0.000 0.967 269 S CA -0.305 57.912 58.200 0.028 0.000 0.920 269 S CB 0.054 63.271 63.200 0.029 0.000 0.773 269 S HN 0.082 nan 8.310 nan 0.000 0.529 270 R N 3.145 123.620 120.500 -0.041 0.000 2.679 270 R HA 0.226 4.568 4.340 0.003 0.000 0.269 270 R C 0.031 176.340 176.300 0.015 0.000 1.076 270 R CA -0.155 55.895 56.100 -0.084 0.000 1.160 270 R CB 0.086 30.285 30.300 -0.168 0.000 1.054 270 R HN 0.546 nan 8.270 nan 0.000 0.507 271 D N 0.448 120.872 120.400 0.039 0.000 2.383 271 D HA 0.010 4.652 4.640 0.003 0.000 0.248 271 D C 0.605 176.975 176.300 0.117 0.000 1.170 271 D CA -0.475 53.568 54.000 0.071 0.000 0.977 271 D CB 0.459 41.296 40.800 0.062 0.000 1.120 271 D HN 0.166 nan 8.370 nan 0.000 0.481 272 N N 0.341 119.093 118.700 0.088 0.000 2.061 272 N HA -0.223 4.518 4.740 0.003 0.000 0.193 272 N C 1.858 177.431 175.510 0.104 0.000 1.030 272 N CA 2.576 55.678 53.050 0.086 0.000 0.856 272 N CB -0.743 37.780 38.487 0.060 0.000 1.023 272 N HN 0.726 nan 8.380 nan 0.000 0.424 273 K N 0.862 121.324 120.400 0.104 0.000 2.074 273 K HA -0.204 4.118 4.320 0.003 0.000 0.209 273 K C 2.054 178.726 176.600 0.119 0.000 1.048 273 K CA 1.735 58.081 56.287 0.098 0.000 0.926 273 K CB -1.480 31.075 32.500 0.092 0.000 0.713 273 K HN 0.449 nan 8.250 nan 0.000 0.444 274 Y N 1.005 121.331 120.300 0.045 0.000 2.184 274 Y HA -0.059 4.493 4.550 0.003 0.000 0.290 274 Y C 2.458 178.397 175.900 0.064 0.000 1.129 274 Y CA 1.998 60.129 58.100 0.051 0.000 1.144 274 Y CB 0.200 38.685 38.460 0.043 0.000 0.995 274 Y HN 0.256 nan 8.280 nan 0.000 0.513 275 K N -0.071 120.484 120.400 0.259 0.000 2.026 275 K HA -0.236 4.085 4.320 0.003 0.000 0.208 275 K C 2.187 178.831 176.600 0.074 0.000 1.048 275 K CA 1.889 58.276 56.287 0.167 0.000 0.929 275 K CB -0.249 32.339 32.500 0.148 0.000 0.713 275 K HN 0.439 nan 8.250 nan 0.000 0.439 276 Q N 0.290 120.130 119.800 0.068 0.000 2.061 276 Q HA -0.193 4.148 4.340 0.003 0.000 0.204 276 Q C 2.223 178.246 176.000 0.039 0.000 0.984 276 Q CA 1.607 57.444 55.803 0.057 0.000 0.846 276 Q CB -0.110 28.664 28.738 0.059 0.000 0.902 276 Q HN 0.327 nan 8.270 nan 0.000 0.421 277 M N 0.667 120.264 119.600 -0.004 0.000 2.073 277 M HA -0.218 4.263 4.480 0.003 0.000 0.258 277 M C 2.097 178.391 176.300 -0.009 0.000 1.070 277 M CA 1.629 56.907 55.300 -0.036 0.000 1.103 277 M CB -0.632 31.895 32.600 -0.122 0.000 1.321 277 M HN 0.353 nan 8.290 nan 0.000 0.405 278 L N 0.636 121.818 121.223 -0.070 0.000 2.012 278 L HA -0.147 4.195 4.340 0.003 0.000 0.210 278 L C 2.339 179.338 176.870 0.215 0.000 1.073 278 L CA 1.696 56.586 54.840 0.083 0.000 0.748 278 L CB -1.017 41.057 42.059 0.026 0.000 0.891 278 L HN 0.216 nan 8.230 nan 0.000 0.431 279 V N 0.221 120.213 119.914 0.130 0.000 2.358 279 V HA -0.253 3.868 4.120 0.003 0.000 0.246 279 V C 2.355 178.547 176.094 0.165 0.000 1.047 279 V CA 1.756 64.141 62.300 0.141 0.000 1.035 279 V CB -0.925 30.950 31.823 0.087 0.000 0.658 279 V HN 0.511 nan 8.190 nan 0.000 0.452 280 N N 0.968 119.740 118.700 0.121 0.000 2.120 280 N HA -0.125 4.616 4.740 0.003 0.000 0.188 280 N C 1.899 177.469 175.510 0.100 0.000 1.024 280 N CA 1.724 54.834 53.050 0.100 0.000 0.852 280 N CB -0.689 37.842 38.487 0.073 0.000 1.003 280 N HN 0.476 nan 8.380 nan 0.000 0.424 281 A N 0.270 123.175 122.820 0.142 0.000 1.908 281 A HA -0.131 4.190 4.320 0.003 0.000 0.218 281 A C 2.136 179.750 177.584 0.051 0.000 1.181 281 A CA 1.073 53.223 52.037 0.187 0.000 0.627 281 A CB -0.904 18.316 19.000 0.366 0.000 0.818 281 A HN 0.309 nan 8.150 nan 0.000 0.445 282 F N 1.060 120.888 119.950 -0.203 0.000 2.128 282 F HA -0.084 4.444 4.527 0.003 0.000 0.295 282 F C 2.507 178.162 175.800 -0.242 0.000 1.100 282 F CA 2.130 59.798 58.000 -0.553 0.000 1.260 282 F CB -0.500 38.278 39.000 -0.370 0.000 1.009 282 F HN 0.198 nan 8.300 nan 0.000 0.476 283 T N 0.155 114.749 114.554 0.067 0.000 2.746 283 T HA -0.179 4.173 4.350 0.003 0.000 0.267 283 T C 2.108 176.768 174.700 -0.067 0.000 1.039 283 T CA 1.850 63.966 62.100 0.028 0.000 1.142 283 T CB -0.803 68.131 68.868 0.110 0.000 0.866 283 T HN 0.519 nan 8.240 nan 0.000 0.444 284 E N 1.040 121.208 120.200 -0.054 0.000 2.072 284 E HA -0.089 4.262 4.350 0.003 0.000 0.190 284 E C 1.875 178.423 176.600 -0.087 0.000 0.982 284 E CA 1.370 57.739 56.400 -0.052 0.000 0.803 284 E CB -0.624 29.066 29.700 -0.015 0.000 0.755 284 E HN 0.683 nan 8.360 nan 0.000 0.453 285 Q N -1.595 118.113 119.800 -0.153 0.000 2.259 285 Q HA 0.095 4.436 4.340 0.003 0.000 0.201 285 Q C 1.863 177.748 176.000 -0.193 0.000 0.938 285 Q CA 0.837 56.554 55.803 -0.144 0.000 0.872 285 Q CB 0.357 29.022 28.738 -0.122 0.000 0.971 285 Q HN 0.507 nan 8.270 nan 0.000 0.494 286 I N -0.377 119.916 120.570 -0.462 0.000 3.565 286 I HA -0.067 4.105 4.170 0.003 0.000 0.287 286 I C 1.960 177.847 176.117 -0.383 0.000 1.193 286 I CA 0.305 61.284 61.300 -0.535 0.000 1.402 286 I CB -0.961 36.376 38.000 -1.105 0.000 1.284 286 I HN 0.222 nan 8.210 nan 0.000 0.454 287 L N 3.008 123.943 121.223 -0.480 0.000 2.043 287 L HA -0.083 4.258 4.340 0.003 0.000 0.212 287 L C -0.686 176.197 176.870 0.022 0.000 1.075 287 L CA 2.495 57.267 54.840 -0.112 0.000 0.752 287 L CB -1.660 40.356 42.059 -0.072 0.000 0.891 287 L HN 0.062 nan 8.230 nan 0.000 0.432 288 P HA -0.158 nan 4.420 nan 0.000 0.221 288 P C 0.912 178.086 177.300 -0.210 0.000 1.145 288 P CA 1.434 64.451 63.100 -0.138 0.000 0.795 288 P CB -0.260 31.311 31.700 -0.215 0.000 0.775 289 H N -2.898 116.088 119.070 -0.141 0.000 2.556 289 H HA 0.136 4.693 4.556 0.003 0.000 0.268 289 H C 1.116 176.256 175.328 -0.313 0.000 0.996 289 H CA 0.496 56.418 56.048 -0.210 0.000 1.157 289 H CB -0.355 29.256 29.762 -0.251 0.000 1.355 289 H HN 0.249 nan 8.280 nan 0.000 0.597 290 F N 0.307 120.189 119.950 -0.113 0.000 2.780 290 F HA -0.053 4.476 4.527 0.004 0.000 0.299 290 F C 2.061 177.801 175.800 -0.101 0.000 1.146 290 F CA 0.338 58.251 58.000 -0.144 0.000 1.428 290 F CB 0.513 39.392 39.000 -0.202 0.000 1.115 290 F HN 0.049 nan 8.300 nan 0.000 0.583 291 S N -1.729 113.988 115.700 0.029 0.000 2.591 291 S HA 0.003 4.474 4.470 0.003 0.000 0.235 291 S C 1.126 175.704 174.600 -0.036 0.000 1.074 291 S CA 0.328 58.525 58.200 -0.005 0.000 0.925 291 S CB -0.642 62.543 63.200 -0.024 0.000 0.818 291 S HN 0.329 nan 8.310 nan 0.000 0.535 297 R N 1.155 121.649 120.500 -0.010 0.000 2.312 297 R HA 0.684 5.026 4.340 0.003 0.000 0.311 297 R C -0.761 175.468 176.300 -0.118 0.000 1.004 297 R CA -0.520 55.550 56.100 -0.050 0.000 0.902 297 R CB 0.528 30.810 30.300 -0.031 0.000 1.073 297 R HN 0.455 nan 8.270 nan 0.000 0.457 298 L N 4.240 125.274 121.223 -0.315 0.000 2.331 298 L HA 0.288 4.630 4.340 0.003 0.000 0.278 298 L C -0.276 176.363 176.870 -0.385 0.000 1.106 298 L CA -0.579 53.926 54.840 -0.559 0.000 0.824 298 L CB 1.235 42.389 42.059 -1.509 0.000 1.142 298 L HN 0.227 nan 8.230 nan 0.000 0.443 299 L N 4.221 125.425 121.223 -0.032 0.000 2.319 299 L HA 0.453 4.795 4.340 0.003 0.000 0.281 299 L C -2.139 174.949 176.870 0.364 0.000 1.005 299 L CA -1.732 53.203 54.840 0.159 0.000 0.828 299 L CB 1.139 43.282 42.059 0.140 0.000 1.227 299 L HN 0.498 nan 8.230 nan 0.000 0.415 300 P HA 0.164 nan 4.420 nan 0.000 0.271 300 P C -0.477 177.006 177.300 0.305 0.000 1.220 300 P CA -0.025 63.300 63.100 0.376 0.000 0.768 300 P CB 1.027 32.812 31.700 0.142 0.000 0.848 301 V N 5.558 125.679 119.914 0.345 0.000 2.304 301 V HA 0.176 4.297 4.120 0.003 0.000 0.269 301 V C 0.328 176.528 176.094 0.176 0.000 1.036 301 V CA -0.389 62.045 62.300 0.223 0.000 0.840 301 V CB 0.485 32.428 31.823 0.200 0.000 1.036 301 V HN 0.346 nan 8.190 nan 0.000 0.466 302 L N 4.284 125.587 121.223 0.133 0.000 2.282 302 L HA 0.456 4.798 4.340 0.003 0.000 0.288 302 L C 1.139 178.065 176.870 0.093 0.000 1.033 302 L CA 0.419 55.324 54.840 0.107 0.000 0.807 302 L CB 1.341 43.446 42.059 0.077 0.000 1.209 302 L HN 0.557 nan 8.230 nan 0.000 0.423 303 D N 2.306 122.771 120.400 0.109 0.000 2.355 303 D HA 0.114 4.755 4.640 0.003 0.000 0.233 303 D C 0.267 176.600 176.300 0.055 0.000 0.997 303 D CA 0.615 54.686 54.000 0.118 0.000 0.920 303 D CB 0.746 41.667 40.800 0.203 0.000 1.063 303 D HN 0.385 nan 8.370 nan 0.000 0.465 304 R N 0.140 120.663 120.500 0.038 0.000 2.744 304 R HA 0.560 4.902 4.340 0.003 0.000 0.279 304 R C -0.738 175.494 176.300 -0.114 0.000 0.977 304 R CA -0.669 55.340 56.100 -0.151 0.000 0.906 304 R CB 2.598 32.651 30.300 -0.412 0.000 1.197 304 R HN 0.096 nan 8.270 nan 0.000 0.463 305 I N 2.483 122.926 120.570 -0.212 0.000 2.377 305 I HA 0.374 4.546 4.170 0.003 0.000 0.293 305 I C -0.957 175.003 176.117 -0.263 0.000 0.987 305 I CA -0.709 60.521 61.300 -0.116 0.000 1.185 305 I CB 1.142 39.103 38.000 -0.066 0.000 1.341 305 I HN 0.415 nan 8.210 nan 0.000 0.455 306 Y N 5.711 126.002 120.300 -0.014 0.000 2.485 306 Y HA 0.437 4.988 4.550 0.003 0.000 0.345 306 Y C -2.308 173.591 175.900 -0.002 0.000 0.998 306 Y CA -2.447 55.645 58.100 -0.014 0.000 1.059 306 Y CB 1.759 40.217 38.460 -0.003 0.000 1.234 306 Y HN 0.361 nan 8.280 nan 0.000 0.461 307 P HA -0.034 nan 4.420 nan 0.000 0.270 307 P C 0.771 178.137 177.300 0.109 0.000 1.223 307 P CA 0.014 63.175 63.100 0.103 0.000 0.785 307 P CB 1.104 32.848 31.700 0.074 0.000 0.923 308 V N 1.994 121.947 119.914 0.066 0.000 2.759 308 V HA -0.195 3.926 4.120 0.003 0.000 0.256 308 V C 1.942 178.056 176.094 0.032 0.000 1.080 308 V CA 2.834 65.160 62.300 0.045 0.000 1.101 308 V CB -1.520 30.318 31.823 0.025 0.000 0.698 308 V HN 0.775 nan 8.190 nan 0.000 0.477 309 T N -2.433 112.146 114.554 0.041 0.000 2.962 309 T HA -0.134 4.217 4.350 0.003 0.000 0.270 309 T C 1.274 175.995 174.700 0.037 0.000 1.088 309 T CA 1.355 63.480 62.100 0.041 0.000 1.127 309 T CB -0.399 68.497 68.868 0.046 0.000 0.883 309 T HN 0.649 nan 8.240 nan 0.000 0.493 310 E N 0.233 120.462 120.200 0.047 0.000 2.335 310 E HA 0.281 4.632 4.350 0.003 0.000 0.191 310 E C 1.189 177.723 176.600 -0.110 0.000 1.077 310 E CA -0.365 56.047 56.400 0.019 0.000 1.010 310 E CB -0.113 29.674 29.700 0.145 0.000 1.141 310 E HN 0.410 nan 8.360 nan 0.000 0.452 311 I N 1.231 121.752 120.570 -0.081 0.000 2.194 311 I HA -0.378 3.794 4.170 0.003 0.000 0.246 311 I C 2.374 178.383 176.117 -0.180 0.000 1.093 311 I CA 1.768 62.992 61.300 -0.127 0.000 1.355 311 I CB 0.003 37.929 38.000 -0.123 0.000 1.046 311 I HN 0.185 nan 8.210 nan 0.000 0.413 312 Q N -0.006 119.710 119.800 -0.139 0.000 2.045 312 Q HA -0.303 4.039 4.340 0.003 0.000 0.206 312 Q C 2.359 178.308 176.000 -0.086 0.000 0.991 312 Q CA 2.525 58.264 55.803 -0.107 0.000 0.851 312 Q CB -0.270 28.442 28.738 -0.042 0.000 0.911 312 Q HN 0.539 nan 8.270 nan 0.000 0.418 313 E N -1.012 119.111 120.200 -0.129 0.000 2.274 313 E HA -0.067 4.285 4.350 0.003 0.000 0.194 313 E C 1.665 178.086 176.600 -0.298 0.000 0.996 313 E CA 0.812 57.137 56.400 -0.125 0.000 0.840 313 E CB -0.228 29.449 29.700 -0.039 0.000 0.772 313 E HN 0.574 nan 8.360 nan 0.000 0.491 314 A N -0.452 122.003 122.820 -0.608 0.000 1.897 314 A HA -0.132 4.189 4.320 0.003 0.000 0.215 314 A C 2.108 179.668 177.584 -0.040 0.000 1.181 314 A CA 1.618 53.273 52.037 -0.637 0.000 0.620 314 A CB -0.804 17.829 19.000 -0.611 0.000 0.821 314 A HN 0.630 nan 8.150 nan 0.000 0.443 315 H N -0.479 118.505 119.070 -0.144 0.000 2.326 315 H HA -0.114 4.444 4.556 0.003 0.000 0.301 315 H C 2.688 177.997 175.328 -0.030 0.000 1.081 315 H CA 1.765 57.770 56.048 -0.072 0.000 1.334 315 H CB 0.089 29.797 29.762 -0.091 0.000 1.385 315 H HN 0.571 nan 8.280 nan 0.000 0.504 316 K N 1.213 121.678 120.400 0.110 0.000 2.089 316 K HA -0.250 4.072 4.320 0.003 0.000 0.210 316 K C 1.916 178.580 176.600 0.107 0.000 1.048 316 K CA 1.941 58.278 56.287 0.084 0.000 0.926 316 K CB -1.502 31.044 32.500 0.077 0.000 0.714 316 K HN 0.386 nan 8.250 nan 0.000 0.448 317 Y N -0.191 120.113 120.300 0.007 0.000 2.200 317 Y HA -0.020 4.532 4.550 0.003 0.000 0.290 317 Y C 2.464 178.383 175.900 0.032 0.000 1.137 317 Y CA 2.144 60.274 58.100 0.049 0.000 1.163 317 Y CB -0.049 38.487 38.460 0.126 0.000 0.988 317 Y HN 0.327 nan 8.280 nan 0.000 0.518 318 M N -0.590 119.001 119.600 -0.015 0.000 2.193 318 M HA -0.135 4.347 4.480 0.003 0.000 0.265 318 M C 1.866 178.094 176.300 -0.120 0.000 1.071 318 M CA 1.549 56.781 55.300 -0.115 0.000 1.140 318 M CB -0.121 32.429 32.600 -0.083 0.000 1.369 318 M HN 0.106 nan 8.290 nan 0.000 0.423 319 E N 0.661 120.813 120.200 -0.079 0.000 2.171 319 E HA -0.192 4.159 4.350 0.003 0.000 0.197 319 E C 1.731 178.293 176.600 -0.063 0.000 0.997 319 E CA 1.491 57.855 56.400 -0.060 0.000 0.810 319 E CB -0.248 29.437 29.700 -0.025 0.000 0.738 319 E HN 0.644 nan 8.360 nan 0.000 0.467 320 A N 1.068 123.838 122.820 -0.084 0.000 2.235 320 A HA -0.092 4.230 4.320 0.003 0.000 0.208 320 A C 0.479 177.987 177.584 -0.126 0.000 1.172 320 A CA 0.355 52.337 52.037 -0.092 0.000 0.786 320 A CB -0.162 18.784 19.000 -0.090 0.000 0.804 320 A HN 0.211 nan 8.150 nan 0.000 0.479 321 N N -1.605 117.005 118.700 -0.151 0.000 2.708 321 N HA -0.164 4.577 4.740 0.003 0.000 0.251 321 N C 0.759 176.157 175.510 -0.187 0.000 1.123 321 N CA 1.308 54.279 53.050 -0.131 0.000 0.739 321 N CB -1.551 36.907 38.487 -0.048 0.000 1.113 321 N HN 0.463 nan 8.380 nan 0.000 0.561 322 K N 0.230 120.408 120.400 -0.370 0.000 2.228 322 K HA 0.021 4.343 4.320 0.003 0.000 0.202 322 K C 1.001 177.394 176.600 -0.345 0.000 1.051 322 K CA 0.647 56.692 56.287 -0.403 0.000 0.960 322 K CB -0.353 31.797 32.500 -0.583 0.000 0.743 322 K HN 0.700 nan 8.250 nan 0.000 0.458 323 N N 1.134 119.581 118.700 -0.422 0.000 2.492 323 N HA 0.016 4.757 4.740 0.003 0.000 0.260 323 N C -0.379 175.142 175.510 0.018 0.000 1.215 323 N CA 0.284 53.305 53.050 -0.049 0.000 0.923 323 N CB 0.692 39.214 38.487 0.059 0.000 1.092 323 N HN 0.143 nan 8.380 nan 0.000 0.448 324 I N 1.248 121.869 120.570 0.085 0.000 2.405 324 I HA 0.328 4.500 4.170 0.003 0.000 0.280 324 I C 1.133 177.302 176.117 0.088 0.000 1.027 324 I CA -0.415 60.926 61.300 0.068 0.000 1.161 324 I CB 0.716 38.755 38.000 0.064 0.000 1.300 324 I HN 0.944 nan 8.210 nan 0.000 0.463 325 G N 6.185 115.031 108.800 0.077 0.000 2.553 325 G HA2 -0.191 3.771 3.960 0.003 0.000 0.242 325 G HA3 -0.191 3.771 3.960 0.003 0.000 0.242 325 G C -0.301 174.668 174.900 0.115 0.000 1.277 325 G CA -0.661 44.497 45.100 0.097 0.000 0.910 325 G HN 0.504 nan 8.290 nan 0.000 0.576 326 K N 0.293 120.775 120.400 0.136 0.000 2.258 326 K HA 0.497 4.819 4.320 0.003 0.000 0.284 326 K C 0.293 176.983 176.600 0.150 0.000 1.051 326 K CA -0.323 56.045 56.287 0.135 0.000 0.923 326 K CB 1.195 33.782 32.500 0.144 0.000 1.046 326 K HN 0.488 nan 8.250 nan 0.000 0.474 327 I N 3.906 124.577 120.570 0.168 0.000 2.337 327 I HA 0.125 4.296 4.170 0.003 0.000 0.291 327 I C 0.380 176.602 176.117 0.175 0.000 1.046 327 I CA -0.854 60.579 61.300 0.221 0.000 1.324 327 I CB 0.787 38.968 38.000 0.303 0.000 1.409 327 I HN 0.243 nan 8.210 nan 0.000 0.494 328 V N 6.277 126.288 119.914 0.160 0.000 2.483 328 V HA 0.517 4.638 4.120 0.003 0.000 0.295 328 V C 0.048 176.231 176.094 0.148 0.000 1.035 328 V CA -0.596 61.776 62.300 0.120 0.000 0.896 328 V CB 1.779 33.647 31.823 0.075 0.000 0.986 328 V HN 0.627 nan 8.190 nan 0.000 0.447 329 L N 3.288 124.580 121.223 0.115 0.000 2.322 329 L HA 0.563 4.904 4.340 0.003 0.000 0.281 329 L C 0.061 176.970 176.870 0.065 0.000 1.014 329 L CA -0.674 54.234 54.840 0.115 0.000 0.815 329 L CB 1.183 43.300 42.059 0.095 0.000 1.247 329 L HN 0.896 nan 8.230 nan 0.000 0.421 330 E N 0.849 121.085 120.200 0.061 0.000 2.175 330 E HA 0.575 4.927 4.350 0.003 0.000 0.278 330 E C -1.315 175.297 176.600 0.021 0.000 0.969 330 E CA -0.470 55.949 56.400 0.030 0.000 0.796 330 E CB 1.878 31.594 29.700 0.026 0.000 1.104 330 E HN 0.472 nan 8.360 nan 0.000 0.395 331 L N 5.012 126.235 121.223 -0.001 0.000 2.289 331 L HA 0.397 4.739 4.340 0.003 0.000 0.285 331 L C -2.039 174.820 176.870 -0.018 0.000 1.049 331 L CA -1.920 52.910 54.840 -0.015 0.000 0.804 331 L CB 0.404 42.435 42.059 -0.047 0.000 1.195 331 L HN 0.663 nan 8.230 nan 0.000 0.428 332 P HA 0.060 nan 4.420 nan 0.000 0.266 332 P C -0.405 176.876 177.300 -0.030 0.000 1.186 332 P CA 0.126 63.219 63.100 -0.010 0.000 0.767 332 P CB 0.398 32.098 31.700 -0.000 0.000 0.820 333 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 333 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 333 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 333 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481