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 1t47_1_B DATA FIRST_RESID 16 DATA SEQUENCE DPFPVKGMDA VVFAVGNAKQ AAHYYSTAFG MQLVAYSGPE NGSRETASYV DATA SEQUENCE LTNGSARFVL TSVIKPATPW GHFLADHVAE HGDGVVDLAI EVPDARAAHA DATA SEQUENCE YAIEHGARSV AEPYELKDEH GTVVLAAIAT YGKTRHTLVD RTGYDGPYLP DATA SEQUENCE GYVAAAPIVE PPAHRTFQAI DHCVGNVELG RMNEWVGFYN KVMGFTNMKE DATA SEQUENCE FVGDDIATEY SALMSKVVAD GTLKVKFPIN EPALAKKKSQ IDEYLEFYGG DATA SEQUENCE AGVQHIALNT GDIVETVRTM RAAGVQFLDT PDSYYDTLGE WVGDTRVPVD DATA SEQUENCE TLRELKILAD RDEDGYLLQI FTKPVQDRPT VFFEIIERHG SMGFGKGNFK DATA SEQUENCE ALFEAIEREQ EK 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.277 176.300 -0.038 0.000 2.045 16 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 16 D CB 0.000 40.801 40.800 0.002 0.000 0.688 17 P HA 0.189 nan 4.420 nan 0.000 0.231 17 P C -0.208 176.869 177.300 -0.371 0.000 1.168 17 P CA 0.535 63.567 63.100 -0.113 0.000 0.779 17 P CB 0.400 32.098 31.700 -0.003 0.000 0.844 18 F N 2.674 122.356 119.950 -0.447 0.000 2.794 18 F HA 0.379 4.906 4.527 -0.001 0.000 0.353 18 F C -2.701 173.000 175.800 -0.166 0.000 1.371 18 F CA -2.369 55.363 58.000 -0.448 0.000 1.173 18 F CB 1.075 39.715 39.000 -0.601 0.000 1.693 18 F HN -0.232 nan 8.300 nan 0.000 0.606 19 P HA 0.280 nan 4.420 nan 0.000 0.276 19 P C -0.926 176.244 177.300 -0.217 0.000 1.235 19 P CA 0.087 63.090 63.100 -0.162 0.000 0.772 19 P CB 1.844 33.462 31.700 -0.137 0.000 0.871 20 V N 0.662 120.527 119.914 -0.081 0.000 2.735 20 V HA 0.441 4.560 4.120 -0.001 0.000 0.310 20 V C 0.788 176.860 176.094 -0.036 0.000 1.061 20 V CA -0.716 61.554 62.300 -0.050 0.000 0.913 20 V CB 2.455 34.332 31.823 0.090 0.000 1.005 20 V HN 0.380 nan 8.190 nan 0.000 0.428 21 K N 2.706 123.089 120.400 -0.029 0.000 2.352 21 K HA 0.568 4.888 4.320 -0.001 0.000 0.194 21 K C 0.778 177.376 176.600 -0.004 0.000 1.038 21 K CA 0.796 57.071 56.287 -0.020 0.000 1.023 21 K CB 0.859 33.349 32.500 -0.017 0.000 0.840 21 K HN 1.323 nan 8.250 nan 0.000 0.519 22 G N 0.941 109.748 108.800 0.012 0.000 2.350 22 G HA2 0.010 3.970 3.960 -0.001 0.000 0.282 22 G HA3 0.010 3.970 3.960 -0.001 0.000 0.282 22 G C -1.437 173.505 174.900 0.070 0.000 1.314 22 G CA -1.013 44.102 45.100 0.025 0.000 0.915 22 G HN -0.149 nan 8.290 nan 0.000 0.499 23 M N 1.079 120.737 119.600 0.097 0.000 2.162 23 M HA 0.287 4.767 4.480 -0.001 0.000 0.356 23 M C 0.957 177.348 176.300 0.151 0.000 1.303 23 M CA -0.256 55.138 55.300 0.156 0.000 1.116 23 M CB 0.732 33.448 32.600 0.192 0.000 1.632 23 M HN 0.790 nan 8.290 nan 0.000 0.469 24 D N 2.243 122.739 120.400 0.160 0.000 2.183 24 D HA 0.294 4.933 4.640 -0.001 0.000 0.205 24 D C -0.249 176.172 176.300 0.201 0.000 0.962 24 D CA 0.858 54.953 54.000 0.158 0.000 0.849 24 D CB 0.673 41.553 40.800 0.134 0.000 0.978 24 D HN 0.749 nan 8.370 nan 0.000 0.488 25 A N -1.075 121.871 122.820 0.211 0.000 2.571 25 A HA 0.450 4.770 4.320 -0.001 0.000 0.296 25 A C -1.798 175.900 177.584 0.191 0.000 1.005 25 A CA -0.715 51.453 52.037 0.218 0.000 0.682 25 A CB 0.925 20.047 19.000 0.203 0.000 1.292 25 A HN -0.081 nan 8.150 nan 0.000 0.420 26 V N 1.773 121.805 119.914 0.197 0.000 2.328 26 V HA 0.457 4.577 4.120 -0.001 0.000 0.278 26 V C -0.214 175.857 176.094 -0.037 0.000 1.021 26 V CA -0.483 61.811 62.300 -0.010 0.000 0.838 26 V CB 1.285 33.015 31.823 -0.154 0.000 0.999 26 V HN 0.731 nan 8.190 nan 0.000 0.447 27 V N 6.234 126.101 119.914 -0.078 0.000 2.364 27 V HA 0.450 4.569 4.120 -0.001 0.000 0.272 27 V C -0.343 175.697 176.094 -0.089 0.000 1.036 27 V CA -0.360 61.968 62.300 0.047 0.000 0.880 27 V CB 0.783 32.704 31.823 0.163 0.000 0.991 27 V HN 0.605 nan 8.190 nan 0.000 0.460 28 F N 2.804 122.770 119.950 0.026 0.000 2.421 28 F HA 0.698 5.224 4.527 -0.001 0.000 0.337 28 F C 0.628 176.457 175.800 0.049 0.000 1.105 28 F CA -0.598 57.412 58.000 0.017 0.000 1.049 28 F CB 1.558 40.555 39.000 -0.004 0.000 1.139 28 F HN 0.513 nan 8.300 nan 0.000 0.479 29 A N 3.711 126.633 122.820 0.170 0.000 2.260 29 A HA 0.694 5.014 4.320 -0.001 0.000 0.312 29 A C -0.630 177.035 177.584 0.135 0.000 1.321 29 A CA -0.520 51.556 52.037 0.066 0.000 0.928 29 A CB 0.093 19.014 19.000 -0.133 0.000 1.158 29 A HN 0.758 nan 8.150 nan 0.000 0.542 30 V N 0.656 120.645 119.914 0.126 0.000 3.001 30 V HA 0.878 4.997 4.120 -0.001 0.000 0.314 30 V C 0.881 177.014 176.094 0.065 0.000 1.099 30 V CA 0.047 62.413 62.300 0.112 0.000 0.989 30 V CB 1.457 33.355 31.823 0.125 0.000 1.040 30 V HN 0.851 nan 8.190 nan 0.000 0.434 31 G N 0.999 109.825 108.800 0.043 0.000 2.430 31 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.216 31 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.216 31 G C 0.579 175.497 174.900 0.031 0.000 1.146 31 G CA 0.700 45.813 45.100 0.022 0.000 0.793 31 G HN 0.784 nan 8.290 nan 0.000 0.537 32 N N -0.074 118.647 118.700 0.035 0.000 2.716 32 N HA 0.429 5.169 4.740 -0.001 0.000 0.253 32 N C 1.018 176.552 175.510 0.041 0.000 1.170 32 N CA 0.132 53.204 53.050 0.037 0.000 0.807 32 N CB 1.269 39.762 38.487 0.009 0.000 1.183 32 N HN 0.009 nan 8.380 nan 0.000 0.524 33 A N 2.960 125.833 122.820 0.089 0.000 1.972 33 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 33 A C 2.081 179.547 177.584 -0.197 0.000 1.169 33 A CA 1.121 53.207 52.037 0.081 0.000 0.635 33 A CB -0.156 19.036 19.000 0.320 0.000 0.810 33 A HN 0.593 nan 8.150 nan 0.000 0.446 34 K N -0.503 119.837 120.400 -0.099 0.000 2.026 34 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 34 K C 2.203 178.708 176.600 -0.159 0.000 1.048 34 K CA 1.752 57.910 56.287 -0.216 0.000 0.929 34 K CB -0.183 32.346 32.500 0.047 0.000 0.713 34 K HN 0.650 nan 8.250 nan 0.000 0.439 35 Q N -0.622 119.142 119.800 -0.059 0.000 2.172 35 Q HA -0.042 4.298 4.340 -0.001 0.000 0.200 35 Q C 1.972 177.995 176.000 0.038 0.000 0.964 35 Q CA 0.962 56.757 55.803 -0.014 0.000 0.855 35 Q CB 0.059 28.779 28.738 -0.031 0.000 0.918 35 Q HN 0.320 nan 8.270 nan 0.000 0.444 36 A N 1.174 123.999 122.820 0.008 0.000 1.898 36 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 36 A C 2.281 179.965 177.584 0.166 0.000 1.181 36 A CA 1.471 53.558 52.037 0.084 0.000 0.620 36 A CB -0.645 18.409 19.000 0.090 0.000 0.819 36 A HN 0.372 nan 8.150 nan 0.000 0.442 37 A N -1.551 121.257 122.820 -0.020 0.000 2.019 37 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 37 A C 2.091 179.698 177.584 0.038 0.000 1.164 37 A CA 1.655 53.664 52.037 -0.046 0.000 0.644 37 A CB -0.821 17.899 19.000 -0.467 0.000 0.805 37 A HN 0.743 nan 8.150 nan 0.000 0.449 38 H N -2.302 116.748 119.070 -0.034 0.000 2.403 38 H HA -0.125 4.430 4.556 -0.001 0.000 0.298 38 H C 1.913 177.258 175.328 0.029 0.000 1.059 38 H CA 1.866 57.913 56.048 -0.001 0.000 1.363 38 H CB -0.234 29.524 29.762 -0.006 0.000 1.410 38 H HN 0.562 nan 8.280 nan 0.000 0.528 39 Y N 0.909 121.225 120.300 0.025 0.000 2.114 39 Y HA -0.294 4.255 4.550 -0.001 0.000 0.284 39 Y C 1.995 177.775 175.900 -0.200 0.000 1.143 39 Y CA 2.010 60.043 58.100 -0.111 0.000 1.135 39 Y CB -0.875 37.428 38.460 -0.261 0.000 0.980 39 Y HN 0.102 nan 8.280 nan 0.000 0.499 40 Y N -0.472 119.794 120.300 -0.057 0.000 2.421 40 Y HA -0.164 4.386 4.550 -0.001 0.000 0.292 40 Y C 2.693 178.538 175.900 -0.092 0.000 1.136 40 Y CA 1.439 59.456 58.100 -0.138 0.000 1.255 40 Y CB -0.480 37.926 38.460 -0.090 0.000 0.991 40 Y HN 0.110 nan 8.280 nan 0.000 0.552 41 S N -1.122 114.566 115.700 -0.020 0.000 2.371 41 S HA -0.129 4.340 4.470 -0.001 0.000 0.221 41 S C 2.202 176.710 174.600 -0.153 0.000 1.036 41 S CA 1.593 59.739 58.200 -0.089 0.000 0.965 41 S CB -0.454 62.665 63.200 -0.135 0.000 0.845 41 S HN 0.667 nan 8.310 nan 0.000 0.475 42 T N 0.611 115.022 114.554 -0.237 0.000 2.837 42 T HA 0.282 4.632 4.350 -0.001 0.000 0.248 42 T C 2.044 176.637 174.700 -0.178 0.000 1.033 42 T CA 0.806 62.777 62.100 -0.215 0.000 1.150 42 T CB -0.763 67.950 68.868 -0.259 0.000 0.865 42 T HN 0.238 nan 8.240 nan 0.000 0.425 43 A N 0.913 123.572 122.820 -0.270 0.000 1.877 43 A HA 0.153 4.472 4.320 -0.001 0.000 0.216 43 A C 1.897 179.358 177.584 -0.205 0.000 1.186 43 A CA 1.291 53.137 52.037 -0.318 0.000 0.620 43 A CB -1.015 17.522 19.000 -0.772 0.000 0.822 43 A HN 0.513 nan 8.150 nan 0.000 0.443 44 F N -1.011 118.719 119.950 -0.366 0.000 2.749 44 F HA 0.346 4.873 4.527 -0.001 0.000 0.300 44 F C 1.881 177.645 175.800 -0.060 0.000 1.103 44 F CA 0.131 58.074 58.000 -0.095 0.000 1.342 44 F CB -0.151 38.879 39.000 0.051 0.000 1.098 44 F HN 0.374 nan 8.300 nan 0.000 0.586 45 G N 0.891 109.685 108.800 -0.010 0.000 2.160 45 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.251 45 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.251 45 G C 0.435 175.228 174.900 -0.179 0.000 1.008 45 G CA 0.237 45.272 45.100 -0.107 0.000 0.724 45 G HN 0.257 nan 8.290 nan 0.000 0.514 46 M N 0.020 119.543 119.600 -0.127 0.000 2.197 46 M HA 0.491 4.970 4.480 -0.001 0.000 0.305 46 M C 0.553 176.784 176.300 -0.114 0.000 1.162 46 M CA -0.189 55.003 55.300 -0.180 0.000 1.099 46 M CB 0.748 33.277 32.600 -0.119 0.000 1.430 46 M HN 0.283 nan 8.290 nan 0.000 0.481 47 Q N 1.787 121.524 119.800 -0.105 0.000 2.337 47 Q HA 0.501 4.841 4.340 -0.001 0.000 0.270 47 Q C -1.383 174.611 176.000 -0.010 0.000 1.043 47 Q CA -0.937 54.833 55.803 -0.056 0.000 0.794 47 Q CB 2.017 30.717 28.738 -0.063 0.000 1.281 47 Q HN 0.631 nan 8.270 nan 0.000 0.446 48 L N 3.219 124.462 121.223 0.033 0.000 2.410 48 L HA 0.090 4.429 4.340 -0.001 0.000 0.273 48 L C 0.479 177.395 176.870 0.077 0.000 1.152 48 L CA 0.468 55.365 54.840 0.096 0.000 0.855 48 L CB 0.949 43.101 42.059 0.155 0.000 1.129 48 L HN 0.673 nan 8.230 nan 0.000 0.463 49 V N 1.712 121.678 119.914 0.086 0.000 3.480 49 V HA 0.759 4.879 4.120 -0.001 0.000 0.263 49 V C 0.434 176.599 176.094 0.117 0.000 1.442 49 V CA 0.455 62.799 62.300 0.074 0.000 1.053 49 V CB -0.333 31.514 31.823 0.040 0.000 0.846 49 V HN 0.911 nan 8.190 nan 0.000 0.440 50 A N -0.488 122.431 122.820 0.165 0.000 2.587 50 A HA 0.890 5.210 4.320 -0.001 0.000 0.293 50 A C -1.723 176.078 177.584 0.361 0.000 1.087 50 A CA -0.627 51.563 52.037 0.254 0.000 0.692 50 A CB 2.210 21.364 19.000 0.258 0.000 1.291 50 A HN 0.913 nan 8.150 nan 0.000 0.407 51 Y N 0.264 120.705 120.300 0.236 0.000 2.609 51 Y HA 0.681 5.230 4.550 -0.001 0.000 0.336 51 Y C -0.786 175.117 175.900 0.005 0.000 1.129 51 Y CA -0.179 57.965 58.100 0.074 0.000 1.040 51 Y CB 1.961 40.354 38.460 -0.111 0.000 1.310 51 Y HN 1.141 nan 8.280 nan 0.000 0.460 52 S N 3.001 117.961 115.700 -1.234 0.000 2.706 52 S HA 0.788 5.258 4.470 -0.001 0.000 0.270 52 S C -0.919 172.980 174.600 -1.169 0.000 1.163 52 S CA 0.357 57.913 58.200 -1.072 0.000 1.042 52 S CB 0.343 62.805 63.200 -1.230 0.000 1.079 52 S HN 1.476 nan 8.310 nan 0.000 0.474 53 G N 4.108 112.399 108.800 -0.848 0.000 2.731 53 G HA2 0.549 4.508 3.960 -0.001 0.000 0.309 53 G HA3 0.549 4.508 3.960 -0.001 0.000 0.309 53 G C -2.704 172.158 174.900 -0.064 0.000 1.273 53 G CA -0.849 44.030 45.100 -0.368 0.000 0.798 53 G HN 0.350 nan 8.290 nan 0.000 0.509 54 P HA -0.070 nan 4.420 nan 0.000 0.216 54 P C 1.189 178.531 177.300 0.070 0.000 1.150 54 P CA 1.478 64.609 63.100 0.051 0.000 0.843 54 P CB 0.185 31.925 31.700 0.068 0.000 0.787 55 E N -0.715 119.561 120.200 0.127 0.000 2.472 55 E HA -0.101 4.248 4.350 -0.001 0.000 0.200 55 E C 0.942 177.599 176.600 0.095 0.000 1.046 55 E CA 0.784 57.251 56.400 0.111 0.000 0.871 55 E CB -0.756 29.017 29.700 0.123 0.000 0.806 55 E HN 0.543 nan 8.360 nan 0.000 0.533 56 N N -1.586 117.161 118.700 0.079 0.000 2.305 56 N HA 0.122 4.861 4.740 -0.001 0.000 0.248 56 N C 0.799 176.314 175.510 0.008 0.000 1.290 56 N CA 0.445 53.523 53.050 0.047 0.000 0.873 56 N CB 1.250 39.771 38.487 0.057 0.000 1.261 56 N HN 0.151 nan 8.380 nan 0.000 0.504 57 G N 0.639 109.443 108.800 0.006 0.000 2.194 57 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.236 57 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.236 57 G C -0.070 174.816 174.900 -0.024 0.000 0.987 57 G CA 0.263 45.361 45.100 -0.005 0.000 0.635 57 G HN 0.490 nan 8.290 nan 0.000 0.520 58 S N 0.905 116.573 115.700 -0.054 0.000 3.170 58 S HA 0.440 4.910 4.470 -0.001 0.000 0.257 58 S C 1.729 176.302 174.600 -0.045 0.000 1.284 58 S CA 0.461 58.618 58.200 -0.072 0.000 0.973 58 S CB 0.166 63.271 63.200 -0.157 0.000 1.330 58 S HN 0.672 nan 8.310 nan 0.000 0.493 59 R N 2.650 123.142 120.500 -0.013 0.000 2.189 59 R HA -0.014 4.326 4.340 -0.001 0.000 0.223 59 R C 1.576 177.881 176.300 0.008 0.000 1.092 59 R CA 1.564 57.666 56.100 0.004 0.000 0.989 59 R CB -0.221 30.085 30.300 0.010 0.000 0.876 59 R HN 0.690 nan 8.270 nan 0.000 0.457 60 E N 1.029 121.235 120.200 0.010 0.000 2.170 60 E HA -0.054 4.296 4.350 -0.001 0.000 0.191 60 E C -0.211 176.401 176.600 0.019 0.000 0.981 60 E CA 1.325 57.735 56.400 0.016 0.000 0.830 60 E CB 0.319 30.038 29.700 0.033 0.000 0.775 60 E HN 0.472 nan 8.360 nan 0.000 0.470 61 T N -2.236 112.333 114.554 0.025 0.000 2.896 61 T HA 0.745 5.095 4.350 -0.001 0.000 0.297 61 T C -0.808 173.893 174.700 0.002 0.000 1.108 61 T CA -0.726 61.398 62.100 0.039 0.000 1.004 61 T CB 1.907 70.833 68.868 0.098 0.000 1.159 61 T HN 0.089 nan 8.240 nan 0.000 0.499 62 A N 0.988 123.837 122.820 0.048 0.000 2.331 62 A HA 0.807 5.126 4.320 -0.001 0.000 0.320 62 A C -0.124 177.495 177.584 0.059 0.000 1.138 62 A CA -0.781 51.267 52.037 0.018 0.000 0.790 62 A CB 1.349 20.488 19.000 0.231 0.000 1.206 62 A HN 0.980 nan 8.150 nan 0.000 0.470 63 S N 1.447 117.043 115.700 -0.172 0.000 2.672 63 S HA 0.670 5.140 4.470 -0.001 0.000 0.291 63 S C -1.727 172.925 174.600 0.086 0.000 1.145 63 S CA -0.298 57.959 58.200 0.095 0.000 1.013 63 S CB 0.284 63.592 63.200 0.180 0.000 1.017 63 S HN 0.468 nan 8.310 nan 0.000 0.487 64 Y N 2.592 123.060 120.300 0.280 0.000 2.352 64 Y HA 0.537 5.087 4.550 -0.001 0.000 0.339 64 Y C 0.002 176.004 175.900 0.170 0.000 0.992 64 Y CA -0.917 57.360 58.100 0.296 0.000 1.100 64 Y CB 1.655 40.278 38.460 0.272 0.000 1.192 64 Y HN 0.335 nan 8.280 nan 0.000 0.458 65 V N 5.902 125.961 119.914 0.242 0.000 2.311 65 V HA 0.353 4.472 4.120 -0.001 0.000 0.275 65 V C -0.384 175.742 176.094 0.052 0.000 1.022 65 V CA -0.639 61.658 62.300 -0.004 0.000 0.830 65 V CB 0.535 32.213 31.823 -0.242 0.000 1.012 65 V HN 0.538 nan 8.190 nan 0.000 0.452 66 L N 4.136 125.386 121.223 0.045 0.000 2.334 66 L HA 0.778 5.118 4.340 -0.001 0.000 0.275 66 L C 0.331 177.162 176.870 -0.064 0.000 1.036 66 L CA 0.295 55.143 54.840 0.012 0.000 0.807 66 L CB 2.118 44.192 42.059 0.025 0.000 1.231 66 L HN 0.600 nan 8.230 nan 0.000 0.438 67 T N 1.066 115.565 114.554 -0.092 0.000 2.900 67 T HA 0.527 4.877 4.350 -0.001 0.000 0.303 67 T C -1.421 173.172 174.700 -0.179 0.000 1.142 67 T CA -0.588 61.443 62.100 -0.115 0.000 1.007 67 T CB 1.191 70.024 68.868 -0.058 0.000 1.156 67 T HN 0.441 nan 8.240 nan 0.000 0.490 68 N N 1.239 119.824 118.700 -0.192 0.000 2.664 68 N HA 0.492 5.231 4.740 -0.001 0.000 0.268 68 N C 0.370 175.794 175.510 -0.144 0.000 1.222 68 N CA 0.981 53.854 53.050 -0.295 0.000 0.805 68 N CB 1.116 39.158 38.487 -0.742 0.000 1.399 68 N HN 1.073 nan 8.380 nan 0.000 0.547 69 G N 2.073 110.813 108.800 -0.099 0.000 2.543 69 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.286 69 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.286 69 G C 0.783 175.680 174.900 -0.005 0.000 1.153 69 G CA 0.814 45.892 45.100 -0.037 0.000 0.968 69 G HN 1.101 nan 8.290 nan 0.000 0.544 70 S N 0.570 116.289 115.700 0.032 0.000 2.540 70 S HA 0.661 5.130 4.470 -0.001 0.000 0.218 70 S C 1.108 175.757 174.600 0.081 0.000 0.977 70 S CA 1.269 59.500 58.200 0.051 0.000 0.918 70 S CB 0.377 63.609 63.200 0.054 0.000 0.806 70 S HN 2.121 nan 8.310 nan 0.000 0.496 71 A N 2.221 125.099 122.820 0.097 0.000 2.454 71 A HA 0.605 4.924 4.320 -0.001 0.000 0.260 71 A C 0.292 177.900 177.584 0.040 0.000 1.106 71 A CA -0.477 51.640 52.037 0.133 0.000 0.780 71 A CB 0.189 19.331 19.000 0.237 0.000 1.044 71 A HN 0.537 nan 8.150 nan 0.000 0.498 72 R N 3.040 123.616 120.500 0.126 0.000 2.514 72 R HA 0.528 4.868 4.340 -0.001 0.000 0.296 72 R C -1.994 174.531 176.300 0.376 0.000 1.012 72 R CA -0.463 55.701 56.100 0.107 0.000 0.897 72 R CB 0.787 31.136 30.300 0.082 0.000 1.184 72 R HN 0.542 nan 8.270 nan 0.000 0.440 73 F N 3.267 123.242 119.950 0.042 0.000 2.469 73 F HA 0.477 5.004 4.527 -0.001 0.000 0.332 73 F C 0.023 175.830 175.800 0.011 0.000 1.103 73 F CA -1.285 56.760 58.000 0.075 0.000 0.979 73 F CB 2.168 41.134 39.000 -0.056 0.000 1.137 73 F HN 0.073 nan 8.300 nan 0.000 0.463 74 V N 4.905 124.984 119.914 0.275 0.000 2.409 74 V HA 0.437 4.556 4.120 -0.001 0.000 0.291 74 V C -0.352 175.919 176.094 0.294 0.000 1.020 74 V CA -0.692 61.707 62.300 0.164 0.000 0.848 74 V CB 1.943 33.804 31.823 0.063 0.000 0.990 74 V HN 0.484 nan 8.190 nan 0.000 0.430 75 L N 4.831 126.227 121.223 0.288 0.000 2.295 75 L HA 0.591 4.931 4.340 -0.001 0.000 0.281 75 L C 0.056 177.131 176.870 0.341 0.000 1.018 75 L CA -0.105 54.908 54.840 0.290 0.000 0.841 75 L CB 1.444 43.627 42.059 0.206 0.000 1.218 75 L HN 0.587 nan 8.230 nan 0.000 0.424 76 T N 0.717 115.449 114.554 0.297 0.000 2.888 76 T HA 0.548 4.898 4.350 -0.001 0.000 0.284 76 T C -0.331 174.479 174.700 0.183 0.000 1.017 76 T CA -0.663 61.598 62.100 0.268 0.000 1.022 76 T CB 2.066 71.112 68.868 0.297 0.000 1.013 76 T HN 0.442 nan 8.240 nan 0.000 0.465 77 S N 1.194 116.988 115.700 0.158 0.000 2.575 77 S HA 0.538 5.008 4.470 -0.001 0.000 0.278 77 S C -0.901 173.733 174.600 0.056 0.000 1.139 77 S CA -0.694 57.563 58.200 0.095 0.000 0.954 77 S CB 1.465 64.745 63.200 0.132 0.000 1.054 77 S HN 0.691 nan 8.310 nan 0.000 0.483 78 V N 7.333 127.242 119.914 -0.008 0.000 2.498 78 V HA 0.497 4.617 4.120 -0.001 0.000 0.279 78 V C 0.631 176.717 176.094 -0.014 0.000 1.048 78 V CA -0.065 62.216 62.300 -0.031 0.000 0.967 78 V CB 0.655 32.416 31.823 -0.105 0.000 0.988 78 V HN 0.990 nan 8.190 nan 0.000 0.473 79 I N 4.413 124.983 120.570 -0.001 0.000 2.429 79 I HA 0.213 4.382 4.170 -0.001 0.000 0.247 79 I C 1.094 177.202 176.117 -0.014 0.000 1.099 79 I CA 0.637 61.942 61.300 0.009 0.000 1.422 79 I CB 0.062 38.078 38.000 0.027 0.000 1.112 79 I HN 0.596 nan 8.210 nan 0.000 0.430 80 K N 1.978 122.358 120.400 -0.032 0.000 2.731 80 K HA 0.276 4.595 4.320 -0.001 0.000 0.257 80 K C -2.645 173.897 176.600 -0.096 0.000 1.032 80 K CA -1.628 54.630 56.287 -0.050 0.000 0.983 80 K CB 1.466 33.954 32.500 -0.020 0.000 1.248 80 K HN -0.215 nan 8.250 nan 0.000 0.484 81 P HA -0.016 nan 4.420 nan 0.000 0.262 81 P C -0.443 176.660 177.300 -0.328 0.000 1.182 81 P CA 0.236 63.086 63.100 -0.418 0.000 0.761 81 P CB 1.632 32.855 31.700 -0.795 0.000 0.795 82 A N 2.640 125.371 122.820 -0.148 0.000 2.334 82 A HA 0.240 4.559 4.320 -0.001 0.000 0.184 82 A C 0.818 178.505 177.584 0.173 0.000 1.594 82 A CA 0.606 52.685 52.037 0.070 0.000 1.162 82 A CB -0.004 19.023 19.000 0.046 0.000 1.426 82 A HN 0.573 nan 8.150 nan 0.000 0.494 83 T N -4.010 110.647 114.554 0.172 0.000 2.927 83 T HA 0.575 4.924 4.350 -0.001 0.000 0.286 83 T C -2.405 172.473 174.700 0.297 0.000 1.040 83 T CA -1.571 60.653 62.100 0.207 0.000 1.010 83 T CB 1.589 70.559 68.868 0.169 0.000 1.177 83 T HN -0.169 nan 8.240 nan 0.000 0.546 84 P HA -0.044 nan 4.420 nan 0.000 0.216 84 P C 1.215 178.716 177.300 0.335 0.000 1.150 84 P CA 0.760 64.009 63.100 0.250 0.000 0.837 84 P CB 0.007 31.803 31.700 0.159 0.000 0.786 85 W N 0.641 122.015 121.300 0.125 0.000 2.379 85 W HA -0.107 4.552 4.660 -0.001 0.000 0.307 85 W C 2.006 178.647 176.519 0.203 0.000 1.200 85 W CA 1.610 59.047 57.345 0.153 0.000 1.297 85 W CB -0.978 28.530 29.460 0.081 0.000 1.140 85 W HN -0.074 nan 8.180 nan 0.000 0.507 86 G N -0.182 108.694 108.800 0.125 0.000 2.446 86 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.217 86 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.217 86 G C 1.034 175.847 174.900 -0.144 0.000 1.168 86 G CA 1.490 46.538 45.100 -0.087 0.000 0.771 86 G HN 0.420 nan 8.290 nan 0.000 0.551 87 H N -1.320 117.769 119.070 0.032 0.000 2.423 87 H HA 0.020 4.576 4.556 -0.001 0.000 0.297 87 H C 1.990 177.329 175.328 0.018 0.000 1.075 87 H CA 1.281 57.343 56.048 0.024 0.000 1.342 87 H CB -0.128 29.667 29.762 0.055 0.000 1.395 87 H HN 0.385 nan 8.280 nan 0.000 0.530 88 F N 0.814 120.766 119.950 0.003 0.000 2.113 88 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 88 F C 1.781 177.493 175.800 -0.146 0.000 1.103 88 F CA 1.209 59.176 58.000 -0.055 0.000 1.248 88 F CB -0.495 38.464 39.000 -0.068 0.000 0.999 88 F HN 0.026 nan 8.300 nan 0.000 0.475 89 L N 0.172 121.113 121.223 -0.469 0.000 2.017 89 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 89 L C 2.865 179.550 176.870 -0.309 0.000 1.073 89 L CA 1.269 55.790 54.840 -0.531 0.000 0.745 89 L CB -1.407 40.347 42.059 -0.508 0.000 0.894 89 L HN 0.259 nan 8.230 nan 0.000 0.432 90 A N 0.138 122.827 122.820 -0.219 0.000 1.892 90 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 90 A C 1.932 179.440 177.584 -0.128 0.000 1.188 90 A CA 2.288 54.241 52.037 -0.141 0.000 0.631 90 A CB -0.627 18.302 19.000 -0.118 0.000 0.822 90 A HN 0.391 nan 8.150 nan 0.000 0.447 91 D N -1.675 118.644 120.400 -0.135 0.000 2.144 91 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 91 D C 1.819 178.005 176.300 -0.189 0.000 0.978 91 D CA 1.242 55.163 54.000 -0.132 0.000 0.833 91 D CB -0.539 40.212 40.800 -0.081 0.000 0.961 91 D HN 0.637 nan 8.370 nan 0.000 0.470 92 H N 0.705 119.556 119.070 -0.366 0.000 2.353 92 H HA -0.054 4.502 4.556 -0.001 0.000 0.300 92 H C 2.018 177.251 175.328 -0.159 0.000 1.090 92 H CA 1.009 56.884 56.048 -0.289 0.000 1.327 92 H CB 0.043 29.436 29.762 -0.614 0.000 1.383 92 H HN -0.057 nan 8.280 nan 0.000 0.508 93 V N 1.144 121.029 119.914 -0.048 0.000 2.343 93 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 93 V C 2.994 179.020 176.094 -0.114 0.000 1.051 93 V CA 1.561 63.836 62.300 -0.041 0.000 1.036 93 V CB -1.103 30.701 31.823 -0.031 0.000 0.654 93 V HN 0.542 nan 8.190 nan 0.000 0.451 94 A N -0.375 122.361 122.820 -0.140 0.000 1.930 94 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 94 A C 2.289 179.735 177.584 -0.230 0.000 1.175 94 A CA 1.917 53.864 52.037 -0.150 0.000 0.627 94 A CB -0.357 18.569 19.000 -0.123 0.000 0.815 94 A HN 0.659 nan 8.150 nan 0.000 0.443 95 E N -1.574 118.413 120.200 -0.355 0.000 2.140 95 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 95 E C 1.495 177.625 176.600 -0.784 0.000 0.973 95 E CA 0.776 56.832 56.400 -0.573 0.000 0.829 95 E CB -0.082 29.181 29.700 -0.727 0.000 0.781 95 E HN 0.771 nan 8.360 nan 0.000 0.466 96 H N -0.721 118.013 119.070 -0.560 0.000 2.874 96 H HA 0.279 4.835 4.556 -0.001 0.000 0.264 96 H C 0.973 176.001 175.328 -0.500 0.000 1.007 96 H CA 0.518 56.086 56.048 -0.800 0.000 1.207 96 H CB 1.245 30.148 29.762 -1.432 0.000 1.487 96 H HN 0.277 nan 8.280 nan 0.000 0.505 97 G N 1.826 110.519 108.800 -0.179 0.000 2.796 97 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.571 97 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.571 97 G C -1.097 173.838 174.900 0.058 0.000 1.370 97 G CA -0.510 44.563 45.100 -0.046 0.000 0.856 97 G HN 0.230 nan 8.290 nan 0.000 0.538 98 D N 0.940 121.403 120.400 0.106 0.000 2.531 98 D HA 0.477 5.117 4.640 -0.001 0.000 0.239 98 D C 0.885 177.377 176.300 0.320 0.000 1.144 98 D CA 2.039 56.154 54.000 0.191 0.000 0.869 98 D CB 0.831 41.721 40.800 0.150 0.000 1.160 98 D HN 1.276 nan 8.370 nan 0.000 0.484 99 G N -0.011 109.027 108.800 0.397 0.000 2.550 99 G HA2 0.427 4.386 3.960 -0.001 0.000 0.293 99 G HA3 0.427 4.386 3.960 -0.001 0.000 0.293 99 G C -1.222 173.818 174.900 0.233 0.000 1.402 99 G CA -0.738 44.634 45.100 0.453 0.000 0.784 99 G HN 0.317 nan 8.290 nan 0.000 0.482 100 V N 0.850 120.745 119.914 -0.032 0.000 2.583 100 V HA 0.366 4.485 4.120 -0.001 0.000 0.287 100 V C 1.462 177.447 176.094 -0.182 0.000 1.051 100 V CA 0.410 62.494 62.300 -0.359 0.000 1.010 100 V CB 1.143 32.658 31.823 -0.513 0.000 0.988 100 V HN 1.172 nan 8.190 nan 0.000 0.478 101 V N -0.472 119.318 119.914 -0.206 0.000 3.572 101 V HA 0.454 4.573 4.120 -0.001 0.000 0.260 101 V C 0.179 176.239 176.094 -0.057 0.000 1.324 101 V CA 0.382 62.594 62.300 -0.146 0.000 1.068 101 V CB 0.744 32.498 31.823 -0.114 0.000 0.837 101 V HN 0.767 nan 8.190 nan 0.000 0.450 102 D N 0.450 120.802 120.400 -0.080 0.000 2.855 102 D HA 0.425 5.064 4.640 -0.001 0.000 0.241 102 D C -1.037 175.221 176.300 -0.071 0.000 1.277 102 D CA -0.238 53.733 54.000 -0.049 0.000 0.918 102 D CB 1.827 42.677 40.800 0.083 0.000 1.462 102 D HN 0.224 nan 8.370 nan 0.000 0.559 103 L N 2.913 124.092 121.223 -0.074 0.000 2.417 103 L HA 0.575 4.915 4.340 -0.001 0.000 0.258 103 L C 0.530 177.572 176.870 0.287 0.000 1.088 103 L CA -0.786 54.099 54.840 0.074 0.000 0.975 103 L CB 0.869 42.941 42.059 0.021 0.000 1.341 103 L HN 0.446 nan 8.230 nan 0.000 0.431 104 A N 4.311 127.257 122.820 0.210 0.000 2.477 104 A HA 0.539 4.859 4.320 -0.001 0.000 0.246 104 A C -0.127 177.598 177.584 0.236 0.000 1.078 104 A CA 0.135 52.301 52.037 0.215 0.000 0.770 104 A CB 0.064 19.164 19.000 0.167 0.000 1.011 104 A HN 0.618 nan 8.150 nan 0.000 0.494 105 I N 1.566 122.263 120.570 0.212 0.000 2.465 105 I HA 0.277 4.447 4.170 -0.001 0.000 0.291 105 I C 0.265 176.439 176.117 0.095 0.000 1.014 105 I CA -0.385 61.022 61.300 0.178 0.000 1.093 105 I CB 1.893 40.019 38.000 0.210 0.000 1.267 105 I HN 0.797 nan 8.210 nan 0.000 0.431 106 E N 6.191 126.431 120.200 0.067 0.000 2.259 106 E HA 0.469 4.818 4.350 -0.001 0.000 0.281 106 E C -1.130 175.454 176.600 -0.027 0.000 1.037 106 E CA -0.537 55.874 56.400 0.019 0.000 0.854 106 E CB 1.313 31.029 29.700 0.026 0.000 1.051 106 E HN 0.493 nan 8.360 nan 0.000 0.409 107 V N 1.617 121.492 119.914 -0.066 0.000 3.001 107 V HA 0.461 4.581 4.120 -0.001 0.000 0.314 107 V C -2.473 173.559 176.094 -0.103 0.000 1.099 107 V CA -1.937 60.286 62.300 -0.127 0.000 0.989 107 V CB 1.546 33.242 31.823 -0.212 0.000 1.040 107 V HN 0.572 nan 8.190 nan 0.000 0.434 108 P HA 0.121 nan 4.420 nan 0.000 0.225 108 P C -0.283 176.971 177.300 -0.077 0.000 1.156 108 P CA 1.299 64.350 63.100 -0.081 0.000 0.787 108 P CB 0.196 31.847 31.700 -0.082 0.000 0.802 109 D N -1.782 118.558 120.400 -0.099 0.000 2.470 109 D HA 0.347 4.986 4.640 -0.001 0.000 0.233 109 D C 0.620 176.873 176.300 -0.078 0.000 1.372 109 D CA -0.558 53.397 54.000 -0.076 0.000 0.994 109 D CB 0.971 41.737 40.800 -0.058 0.000 1.377 109 D HN -0.173 nan 8.370 nan 0.000 0.586 110 A N 4.043 126.824 122.820 -0.064 0.000 1.902 110 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 110 A C 1.964 179.559 177.584 0.018 0.000 1.181 110 A CA 1.145 53.157 52.037 -0.041 0.000 0.623 110 A CB -0.110 18.843 19.000 -0.079 0.000 0.818 110 A HN 0.593 nan 8.150 nan 0.000 0.443 111 R N -0.481 120.022 120.500 0.005 0.000 2.092 111 R HA -0.026 4.313 4.340 -0.001 0.000 0.231 111 R C 2.462 178.818 176.300 0.095 0.000 1.119 111 R CA 1.170 57.294 56.100 0.040 0.000 0.970 111 R CB -0.426 29.881 30.300 0.011 0.000 0.864 111 R HN 0.509 nan 8.270 nan 0.000 0.440 112 A N 1.226 124.083 122.820 0.062 0.000 1.873 112 A HA -0.067 4.253 4.320 -0.001 0.000 0.215 112 A C 2.373 180.045 177.584 0.147 0.000 1.186 112 A CA 1.558 53.648 52.037 0.088 0.000 0.616 112 A CB -0.717 18.301 19.000 0.029 0.000 0.823 112 A HN 0.375 nan 8.150 nan 0.000 0.442 113 A N -1.263 121.594 122.820 0.062 0.000 1.902 113 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 113 A C 2.175 179.965 177.584 0.344 0.000 1.181 113 A CA 1.812 53.902 52.037 0.088 0.000 0.623 113 A CB -0.959 17.922 19.000 -0.199 0.000 0.818 113 A HN 0.742 nan 8.150 nan 0.000 0.443 114 H N 0.063 119.235 119.070 0.171 0.000 2.293 114 H HA -0.064 4.492 4.556 -0.001 0.000 0.300 114 H C 2.360 177.794 175.328 0.177 0.000 1.082 114 H CA 1.837 57.986 56.048 0.169 0.000 1.308 114 H CB -0.302 29.520 29.762 0.100 0.000 1.375 114 H HN 0.394 nan 8.280 nan 0.000 0.495 115 A N 0.468 123.471 122.820 0.305 0.000 1.908 115 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 115 A C 2.409 180.100 177.584 0.178 0.000 1.181 115 A CA 1.683 53.850 52.037 0.216 0.000 0.627 115 A CB -1.374 17.738 19.000 0.186 0.000 0.818 115 A HN 0.630 nan 8.150 nan 0.000 0.445 116 Y N 0.451 120.845 120.300 0.156 0.000 2.145 116 Y HA -0.108 4.442 4.550 -0.001 0.000 0.286 116 Y C 2.718 178.719 175.900 0.169 0.000 1.145 116 Y CA 1.439 59.665 58.100 0.210 0.000 1.148 116 Y CB -0.533 38.096 38.460 0.281 0.000 0.981 116 Y HN 0.312 nan 8.280 nan 0.000 0.507 117 A N 0.083 123.085 122.820 0.304 0.000 1.933 117 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 117 A C 2.081 179.635 177.584 -0.049 0.000 1.175 117 A CA 1.869 53.933 52.037 0.045 0.000 0.628 117 A CB -0.853 18.145 19.000 -0.002 0.000 0.814 117 A HN 0.481 nan 8.150 nan 0.000 0.444 118 I N 0.058 120.574 120.570 -0.089 0.000 2.353 118 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 118 I C 2.898 178.966 176.117 -0.082 0.000 1.119 118 I CA 1.576 62.816 61.300 -0.100 0.000 1.417 118 I CB -1.830 36.101 38.000 -0.115 0.000 1.078 118 I HN 0.565 nan 8.210 nan 0.000 0.421 119 E N 0.147 120.288 120.200 -0.099 0.000 2.204 119 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 119 E C 1.540 177.915 176.600 -0.374 0.000 0.990 119 E CA 1.455 57.724 56.400 -0.217 0.000 0.821 119 E CB -1.211 28.333 29.700 -0.260 0.000 0.750 119 E HN 0.702 nan 8.360 nan 0.000 0.477 120 H N -1.910 117.016 119.070 -0.239 0.000 2.537 120 H HA 0.459 5.015 4.556 -0.001 0.000 0.295 120 H C 1.517 176.745 175.328 -0.167 0.000 1.054 120 H CA 0.560 56.468 56.048 -0.233 0.000 1.156 120 H CB 0.832 30.405 29.762 -0.314 0.000 1.468 120 H HN 0.518 nan 8.280 nan 0.000 0.551 121 G N -0.316 108.449 108.800 -0.058 0.000 2.232 121 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.226 121 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.226 121 G C 0.706 175.627 174.900 0.034 0.000 0.996 121 G CA -0.120 44.966 45.100 -0.023 0.000 0.626 121 G HN 0.653 nan 8.290 nan 0.000 0.509 122 A N 0.294 123.136 122.820 0.038 0.000 2.406 122 A HA 0.649 4.968 4.320 -0.001 0.000 0.243 122 A C 0.735 178.361 177.584 0.071 0.000 1.082 122 A CA 0.845 52.968 52.037 0.145 0.000 0.786 122 A CB 0.279 19.334 19.000 0.091 0.000 1.029 122 A HN 0.868 nan 8.150 nan 0.000 0.495 123 R N 1.298 121.856 120.500 0.097 0.000 2.294 123 R HA 0.401 4.741 4.340 -0.001 0.000 0.319 123 R C -0.283 176.050 176.300 0.055 0.000 0.984 123 R CA -0.132 56.001 56.100 0.055 0.000 0.861 123 R CB 0.933 31.263 30.300 0.050 0.000 1.104 123 R HN 0.708 nan 8.270 nan 0.000 0.451 124 S N 2.449 118.185 115.700 0.060 0.000 2.528 124 S HA 0.132 4.601 4.470 -0.001 0.000 0.277 124 S C 0.748 175.416 174.600 0.113 0.000 1.297 124 S CA -0.631 57.648 58.200 0.130 0.000 1.052 124 S CB 1.271 64.618 63.200 0.245 0.000 0.917 124 S HN 0.523 nan 8.310 nan 0.000 0.492 125 V N 3.836 123.822 119.914 0.120 0.000 3.379 125 V HA 0.472 4.592 4.120 -0.001 0.000 0.249 125 V C 0.606 176.731 176.094 0.052 0.000 1.184 125 V CA 0.951 63.283 62.300 0.053 0.000 1.106 125 V CB 0.243 32.077 31.823 0.018 0.000 0.826 125 V HN 0.943 nan 8.190 nan 0.000 0.465 126 A N -0.054 122.836 122.820 0.116 0.000 2.491 126 A HA 0.690 5.010 4.320 -0.001 0.000 0.293 126 A C -0.369 177.260 177.584 0.075 0.000 1.047 126 A CA 0.128 52.217 52.037 0.087 0.000 0.735 126 A CB 0.754 19.827 19.000 0.122 0.000 1.281 126 A HN 0.277 nan 8.150 nan 0.000 0.398 127 E N 2.439 122.628 120.200 -0.018 0.000 2.390 127 E HA 0.561 4.910 4.350 -0.001 0.000 0.261 127 E C -2.739 173.787 176.600 -0.124 0.000 1.076 127 E CA -1.665 54.610 56.400 -0.209 0.000 0.905 127 E CB -0.559 29.079 29.700 -0.103 0.000 0.984 127 E HN 0.540 nan 8.360 nan 0.000 0.427 128 P HA 0.171 nan 4.420 nan 0.000 0.260 128 P C -1.046 176.267 177.300 0.022 0.000 1.185 128 P CA 0.736 63.755 63.100 -0.135 0.000 0.763 128 P CB -0.284 31.325 31.700 -0.151 0.000 0.776 129 Y N 0.166 120.400 120.300 -0.110 0.000 2.638 129 Y HA 0.720 5.269 4.550 -0.001 0.000 0.339 129 Y C -0.579 175.273 175.900 -0.081 0.000 1.084 129 Y CA -1.463 56.583 58.100 -0.089 0.000 1.068 129 Y CB 1.426 39.831 38.460 -0.091 0.000 1.294 129 Y HN 0.241 nan 8.280 nan 0.000 0.480 130 E N 1.655 121.885 120.200 0.050 0.000 2.288 130 E HA 0.617 4.967 4.350 -0.001 0.000 0.268 130 E C -1.575 175.036 176.600 0.019 0.000 0.885 130 E CA -0.941 55.427 56.400 -0.053 0.000 0.767 130 E CB 2.993 32.675 29.700 -0.030 0.000 1.220 130 E HN 0.577 nan 8.360 nan 0.000 0.427 131 L N 2.110 123.298 121.223 -0.058 0.000 2.346 131 L HA 0.582 4.921 4.340 -0.001 0.000 0.276 131 L C -0.464 176.389 176.870 -0.029 0.000 1.006 131 L CA -0.723 54.101 54.840 -0.028 0.000 0.817 131 L CB 1.806 43.818 42.059 -0.078 0.000 1.272 131 L HN 0.366 nan 8.230 nan 0.000 0.421 132 K N 2.283 122.691 120.400 0.014 0.000 2.535 132 K HA 0.452 4.772 4.320 -0.001 0.000 0.251 132 K C -1.891 174.749 176.600 0.067 0.000 0.942 132 K CA -0.498 55.816 56.287 0.045 0.000 0.798 132 K CB 2.301 34.822 32.500 0.034 0.000 1.267 132 K HN 0.735 nan 8.250 nan 0.000 0.434 133 D N 1.204 121.671 120.400 0.113 0.000 2.895 133 D HA -0.019 4.621 4.640 -0.001 0.000 0.320 133 D C 0.639 176.968 176.300 0.047 0.000 1.249 133 D CA -0.502 53.554 54.000 0.094 0.000 0.997 133 D CB 0.260 41.147 40.800 0.144 0.000 1.430 133 D HN 0.591 nan 8.370 nan 0.000 0.558 134 E N -0.531 119.633 120.200 -0.059 0.000 2.267 134 E HA -0.259 4.090 4.350 -0.001 0.000 0.197 134 E C 0.522 176.969 176.600 -0.255 0.000 0.998 134 E CA 1.193 57.476 56.400 -0.194 0.000 0.830 134 E CB -0.497 29.017 29.700 -0.310 0.000 0.751 134 E HN 0.456 nan 8.360 nan 0.000 0.491 135 H N 0.496 119.584 119.070 0.030 0.000 2.539 135 H HA 0.342 4.897 4.556 -0.001 0.000 0.269 135 H C 1.132 176.430 175.328 -0.050 0.000 0.980 135 H CA 0.790 56.779 56.048 -0.098 0.000 1.152 135 H CB 1.038 30.612 29.762 -0.313 0.000 1.407 135 H HN 0.388 nan 8.280 nan 0.000 0.564 136 G N 0.142 109.062 108.800 0.199 0.000 2.316 136 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.349 136 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.349 136 G C -0.974 174.074 174.900 0.246 0.000 1.274 136 G CA -0.610 44.616 45.100 0.210 0.000 1.018 136 G HN 0.144 nan 8.290 nan 0.000 0.486 137 T N -0.434 114.219 114.554 0.164 0.000 2.885 137 T HA 0.708 5.057 4.350 -0.001 0.000 0.285 137 T C -0.625 174.082 174.700 0.012 0.000 1.019 137 T CA -0.427 61.712 62.100 0.065 0.000 1.010 137 T CB 1.971 70.855 68.868 0.026 0.000 1.022 137 T HN 1.130 nan 8.240 nan 0.000 0.466 138 V N 2.686 122.537 119.914 -0.104 0.000 2.623 138 V HA 0.412 4.532 4.120 -0.001 0.000 0.304 138 V C -0.619 175.345 176.094 -0.216 0.000 1.054 138 V CA -0.803 61.384 62.300 -0.189 0.000 0.882 138 V CB 2.172 33.775 31.823 -0.367 0.000 1.002 138 V HN 0.741 nan 8.190 nan 0.000 0.424 139 V N 6.178 125.972 119.914 -0.200 0.000 2.370 139 V HA 0.521 4.641 4.120 -0.001 0.000 0.279 139 V C -0.470 175.431 176.094 -0.322 0.000 1.029 139 V CA -0.522 61.633 62.300 -0.242 0.000 0.870 139 V CB 1.370 33.103 31.823 -0.150 0.000 0.984 139 V HN 0.495 nan 8.190 nan 0.000 0.451 140 L N 4.162 125.054 121.223 -0.552 0.000 2.346 140 L HA 0.964 5.304 4.340 -0.001 0.000 0.274 140 L C 0.126 176.725 176.870 -0.453 0.000 1.007 140 L CA -0.474 54.024 54.840 -0.570 0.000 0.818 140 L CB 1.666 43.216 42.059 -0.848 0.000 1.284 140 L HN 0.836 nan 8.230 nan 0.000 0.424 141 A N 1.846 124.571 122.820 -0.159 0.000 2.572 141 A HA 1.000 5.320 4.320 -0.001 0.000 0.295 141 A C -1.522 176.148 177.584 0.143 0.000 1.072 141 A CA -0.148 51.903 52.037 0.023 0.000 0.691 141 A CB 1.887 20.933 19.000 0.078 0.000 1.291 141 A HN 0.932 nan 8.150 nan 0.000 0.404 142 A N 0.960 123.922 122.820 0.236 0.000 2.486 142 A HA 0.804 5.124 4.320 -0.001 0.000 0.300 142 A C -0.605 177.106 177.584 0.213 0.000 1.048 142 A CA -0.248 51.906 52.037 0.196 0.000 0.696 142 A CB 0.768 19.832 19.000 0.107 0.000 1.278 142 A HN 1.970 nan 8.150 nan 0.000 0.405 143 I N -1.000 119.674 120.570 0.174 0.000 2.957 143 I HA 0.936 5.106 4.170 -0.001 0.000 0.310 143 I C 0.111 176.287 176.117 0.099 0.000 1.063 143 I CA -1.219 60.161 61.300 0.134 0.000 1.033 143 I CB 2.247 40.329 38.000 0.137 0.000 1.230 143 I HN 0.715 nan 8.210 nan 0.000 0.447 144 A N 2.233 125.095 122.820 0.070 0.000 2.306 144 A HA 0.725 5.045 4.320 -0.001 0.000 0.314 144 A C -0.073 177.455 177.584 -0.094 0.000 1.164 144 A CA -0.271 51.748 52.037 -0.030 0.000 0.822 144 A CB 1.216 20.202 19.000 -0.023 0.000 1.130 144 A HN 0.896 nan 8.150 nan 0.000 0.496 145 T N -0.228 114.114 114.554 -0.354 0.000 2.678 145 T HA 0.582 4.932 4.350 -0.001 0.000 0.260 145 T C -0.258 173.861 174.700 -0.967 0.000 0.932 145 T CA -0.304 61.374 62.100 -0.703 0.000 1.043 145 T CB -0.054 68.329 68.868 -0.807 0.000 1.413 145 T HN 0.743 nan 8.240 nan 0.000 0.568 146 Y N 0.431 119.845 120.300 -1.477 0.000 2.757 146 Y HA 0.373 4.922 4.550 -0.001 0.000 0.344 146 Y C 1.390 176.993 175.900 -0.495 0.000 1.263 146 Y CA -0.134 57.180 58.100 -1.310 0.000 1.493 146 Y CB -0.814 36.697 38.460 -1.582 0.000 1.342 146 Y HN 1.059 nan 8.280 nan 0.000 0.627 147 G N 2.045 110.826 108.800 -0.033 0.000 2.660 147 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.321 147 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.321 147 G C 0.525 175.452 174.900 0.044 0.000 1.246 147 G CA 1.046 46.187 45.100 0.069 0.000 1.000 147 G HN 0.754 nan 8.290 nan 0.000 0.550 148 K N 1.177 121.621 120.400 0.074 0.000 2.414 148 K HA 0.393 4.713 4.320 -0.001 0.000 0.204 148 K C 0.559 177.197 176.600 0.064 0.000 1.026 148 K CA 0.559 56.934 56.287 0.148 0.000 1.108 148 K CB 0.636 33.335 32.500 0.332 0.000 0.855 148 K HN 0.475 nan 8.250 nan 0.000 0.517 149 T N 1.728 116.199 114.554 -0.138 0.000 2.897 149 T HA 0.329 4.679 4.350 -0.001 0.000 0.294 149 T C 0.075 174.542 174.700 -0.389 0.000 1.004 149 T CA -0.477 61.444 62.100 -0.299 0.000 1.106 149 T CB 0.880 69.422 68.868 -0.544 0.000 0.949 149 T HN 0.268 nan 8.240 nan 0.000 0.520 150 R N 0.769 121.077 120.500 -0.320 0.000 2.912 150 R HA 0.659 4.998 4.340 -0.001 0.000 0.262 150 R C -1.242 174.861 176.300 -0.327 0.000 1.057 150 R CA -1.106 54.833 56.100 -0.268 0.000 0.981 150 R CB 1.055 31.302 30.300 -0.088 0.000 1.201 150 R HN 0.491 nan 8.270 nan 0.000 0.484 151 H N 0.257 119.327 119.070 -0.001 0.000 2.860 151 H HA 0.297 4.853 4.556 -0.001 0.000 0.312 151 H C -0.783 174.598 175.328 0.089 0.000 0.995 151 H CA -0.722 55.364 56.048 0.064 0.000 1.311 151 H CB 2.053 31.898 29.762 0.138 0.000 1.478 151 H HN 0.575 nan 8.280 nan 0.000 0.508 152 T N 5.041 119.707 114.554 0.186 0.000 2.780 152 T HA 0.293 4.643 4.350 -0.001 0.000 0.294 152 T C 0.959 175.734 174.700 0.125 0.000 0.949 152 T CA -0.570 61.602 62.100 0.119 0.000 1.074 152 T CB 0.486 69.388 68.868 0.057 0.000 0.910 152 T HN 0.285 nan 8.240 nan 0.000 0.501 153 L N 4.079 125.363 121.223 0.101 0.000 2.261 153 L HA 0.463 4.802 4.340 -0.001 0.000 0.289 153 L C -0.383 176.476 176.870 -0.018 0.000 1.059 153 L CA -0.825 54.055 54.840 0.067 0.000 0.816 153 L CB 0.745 42.863 42.059 0.097 0.000 1.191 153 L HN 0.325 nan 8.230 nan 0.000 0.431 154 V N 1.893 121.790 119.914 -0.029 0.000 2.357 154 V HA 0.208 4.327 4.120 -0.001 0.000 0.284 154 V C -0.375 175.671 176.094 -0.080 0.000 1.018 154 V CA -0.511 61.741 62.300 -0.081 0.000 0.841 154 V CB 1.726 33.506 31.823 -0.071 0.000 0.991 154 V HN 0.610 nan 8.190 nan 0.000 0.437 155 D N 4.800 125.138 120.400 -0.105 0.000 2.467 155 D HA 0.277 4.917 4.640 -0.001 0.000 0.220 155 D C 0.960 177.213 176.300 -0.079 0.000 1.103 155 D CA -0.663 53.288 54.000 -0.082 0.000 0.886 155 D CB 0.779 41.531 40.800 -0.081 0.000 1.025 155 D HN 0.639 nan 8.370 nan 0.000 0.514 156 R N 1.248 121.721 120.500 -0.046 0.000 2.552 156 R HA 0.133 4.472 4.340 -0.001 0.000 0.314 156 R C 1.041 177.370 176.300 0.049 0.000 1.041 156 R CA -0.129 55.969 56.100 -0.004 0.000 1.076 156 R CB -0.510 29.796 30.300 0.010 0.000 1.290 156 R HN 0.216 nan 8.270 nan 0.000 0.563 157 T N -2.899 111.665 114.554 0.017 0.000 2.881 157 T HA -0.077 4.273 4.350 -0.001 0.000 0.270 157 T C 1.650 176.372 174.700 0.037 0.000 1.068 157 T CA 1.182 63.294 62.100 0.020 0.000 1.131 157 T CB -0.034 68.834 68.868 -0.001 0.000 0.871 157 T HN 0.419 nan 8.240 nan 0.000 0.479 158 G N -0.461 108.370 108.800 0.052 0.000 3.434 158 G HA2 0.371 4.330 3.960 -0.001 0.000 0.258 158 G HA3 0.371 4.330 3.960 -0.001 0.000 0.258 158 G C -0.471 174.510 174.900 0.136 0.000 1.128 158 G CA -0.523 44.617 45.100 0.066 0.000 0.792 158 G HN 0.595 nan 8.290 nan 0.000 0.539 159 Y N 0.581 120.876 120.300 -0.009 0.000 2.462 159 Y HA 0.435 4.985 4.550 -0.001 0.000 0.346 159 Y C -0.215 175.689 175.900 0.007 0.000 0.976 159 Y CA -1.303 56.800 58.100 0.005 0.000 1.044 159 Y CB 2.104 40.552 38.460 -0.019 0.000 1.230 159 Y HN 0.220 nan 8.280 nan 0.000 0.455 160 D N 1.194 121.277 120.400 -0.528 0.000 2.527 160 D HA 0.278 4.917 4.640 -0.001 0.000 0.224 160 D C 0.740 176.639 176.300 -0.668 0.000 1.217 160 D CA -0.116 53.636 54.000 -0.413 0.000 0.819 160 D CB 0.445 41.134 40.800 -0.185 0.000 1.061 160 D HN 0.706 nan 8.370 nan 0.000 0.515 161 G N 1.183 109.091 108.800 -1.487 0.000 2.570 161 G HA2 0.284 4.243 3.960 -0.001 0.000 0.276 161 G HA3 0.284 4.243 3.960 -0.001 0.000 0.276 161 G C -1.289 173.368 174.900 -0.405 0.000 1.346 161 G CA -0.990 43.408 45.100 -1.170 0.000 1.034 161 G HN -0.086 nan 8.290 nan 0.000 0.512 162 P HA -0.086 nan 4.420 nan 0.000 0.216 162 P C 0.257 177.703 177.300 0.243 0.000 1.150 162 P CA 1.771 64.911 63.100 0.066 0.000 0.837 162 P CB 0.090 31.863 31.700 0.122 0.000 0.786 163 Y N -3.143 117.267 120.300 0.183 0.000 3.241 163 Y HA 0.353 4.903 4.550 -0.001 0.000 0.158 163 Y C -0.903 174.947 175.900 -0.084 0.000 0.971 163 Y CA -0.340 57.760 58.100 -0.000 0.000 1.842 163 Y CB 0.463 38.730 38.460 -0.322 0.000 1.377 163 Y HN -0.332 nan 8.280 nan 0.000 0.281 164 L N 1.942 122.838 121.223 -0.544 0.000 2.424 164 L HA 0.521 4.861 4.340 -0.001 0.000 0.258 164 L C -2.717 174.056 176.870 -0.161 0.000 0.995 164 L CA -2.140 52.258 54.840 -0.736 0.000 0.821 164 L CB 2.743 44.325 42.059 -0.795 0.000 1.383 164 L HN -0.086 nan 8.230 nan 0.000 0.410 165 P HA 0.112 nan 4.420 nan 0.000 0.262 165 P C 0.548 177.924 177.300 0.127 0.000 1.182 165 P CA 0.951 64.091 63.100 0.065 0.000 0.761 165 P CB 0.641 32.334 31.700 -0.012 0.000 0.795 166 G N 1.579 110.474 108.800 0.160 0.000 2.278 166 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.210 166 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.210 166 G C -0.374 174.516 174.900 -0.017 0.000 1.000 166 G CA -0.544 44.581 45.100 0.043 0.000 0.635 166 G HN 0.410 nan 8.290 nan 0.000 0.495 167 Y N 0.431 120.786 120.300 0.093 0.000 2.320 167 Y HA 0.625 5.175 4.550 -0.001 0.000 0.324 167 Y C 0.671 176.662 175.900 0.151 0.000 1.190 167 Y CA -0.627 57.544 58.100 0.118 0.000 1.215 167 Y CB 1.915 40.499 38.460 0.206 0.000 1.221 167 Y HN 0.093 nan 8.280 nan 0.000 0.486 168 V N 2.368 122.448 119.914 0.278 0.000 2.715 168 V HA 0.667 4.786 4.120 -0.001 0.000 0.310 168 V C -0.087 176.143 176.094 0.228 0.000 1.054 168 V CA -1.501 60.937 62.300 0.230 0.000 0.928 168 V CB 1.643 33.577 31.823 0.186 0.000 1.007 168 V HN 0.942 nan 8.190 nan 0.000 0.437 169 A N 2.727 125.646 122.820 0.165 0.000 2.520 169 A HA 0.664 4.984 4.320 -0.001 0.000 0.235 169 A C 0.327 177.991 177.584 0.133 0.000 1.065 169 A CA 0.699 52.812 52.037 0.127 0.000 0.764 169 A CB 0.068 19.115 19.000 0.078 0.000 1.002 169 A HN 1.630 nan 8.150 nan 0.000 0.502 170 A N 0.662 123.555 122.820 0.122 0.000 2.515 170 A HA 0.818 5.138 4.320 -0.001 0.000 0.296 170 A C -0.052 177.575 177.584 0.073 0.000 1.094 170 A CA -0.046 52.053 52.037 0.104 0.000 0.718 170 A CB 1.174 20.261 19.000 0.145 0.000 1.307 170 A HN 2.310 nan 8.150 nan 0.000 0.408 171 A N 1.303 124.154 122.820 0.052 0.000 2.303 171 A HA 0.792 5.111 4.320 -0.001 0.000 0.317 171 A C -2.624 174.983 177.584 0.038 0.000 1.149 171 A CA -1.687 50.372 52.037 0.036 0.000 0.822 171 A CB -0.250 18.764 19.000 0.024 0.000 1.131 171 A HN 0.544 nan 8.150 nan 0.000 0.493 172 P HA 0.062 nan 4.420 nan 0.000 0.262 172 P C 0.583 177.889 177.300 0.011 0.000 1.182 172 P CA 0.186 63.292 63.100 0.010 0.000 0.761 172 P CB 0.303 31.995 31.700 -0.013 0.000 0.795 173 I N 2.195 122.772 120.570 0.012 0.000 2.361 173 I HA -0.126 4.044 4.170 -0.001 0.000 0.251 173 I C 1.178 177.288 176.117 -0.011 0.000 1.133 173 I CA 1.274 62.583 61.300 0.014 0.000 1.413 173 I CB -0.108 37.901 38.000 0.014 0.000 1.073 173 I HN 0.219 nan 8.210 nan 0.000 0.424 174 V N -3.062 116.825 119.914 -0.044 0.000 3.182 174 V HA 0.474 4.594 4.120 -0.001 0.000 0.308 174 V C -0.513 175.551 176.094 -0.049 0.000 1.240 174 V CA -1.231 61.040 62.300 -0.048 0.000 1.063 174 V CB 1.766 33.538 31.823 -0.085 0.000 1.076 174 V HN -0.082 nan 8.190 nan 0.000 0.446 175 E N 2.176 122.349 120.200 -0.045 0.000 2.415 175 E HA 0.408 4.758 4.350 -0.001 0.000 0.263 175 E C -2.437 174.124 176.600 -0.065 0.000 0.995 175 E CA -1.010 55.361 56.400 -0.048 0.000 0.915 175 E CB 0.541 30.215 29.700 -0.044 0.000 0.951 175 E HN 0.693 nan 8.360 nan 0.000 0.449 176 P HA 0.127 nan 4.420 nan 0.000 0.269 176 P C -2.410 174.834 177.300 -0.093 0.000 1.215 176 P CA -0.862 62.186 63.100 -0.087 0.000 0.780 176 P CB 0.024 31.672 31.700 -0.087 0.000 0.898 177 P HA 0.037 nan 4.420 nan 0.000 0.272 177 P C 0.283 177.503 177.300 -0.133 0.000 1.223 177 P CA -0.113 62.928 63.100 -0.097 0.000 0.784 177 P CB 0.674 32.328 31.700 -0.077 0.000 0.923 178 A N 2.430 125.135 122.820 -0.192 0.000 1.892 178 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 178 A C 0.995 178.316 177.584 -0.438 0.000 1.188 178 A CA 1.354 53.176 52.037 -0.358 0.000 0.631 178 A CB -1.107 17.581 19.000 -0.521 0.000 0.822 178 A HN 0.671 nan 8.150 nan 0.000 0.447 179 H N -0.535 118.505 119.070 -0.050 0.000 2.481 179 H HA 0.315 4.871 4.556 -0.001 0.000 0.333 179 H C -0.312 174.973 175.328 -0.070 0.000 1.066 179 H CA -0.749 55.268 56.048 -0.051 0.000 1.209 179 H CB 0.589 30.328 29.762 -0.039 0.000 1.445 179 H HN 0.268 nan 8.280 nan 0.000 0.488 180 R N 1.386 121.896 120.500 0.017 0.000 2.538 180 R HA -0.044 4.296 4.340 -0.001 0.000 0.282 180 R C 1.073 177.339 176.300 -0.057 0.000 1.009 180 R CA 0.486 56.545 56.100 -0.070 0.000 1.063 180 R CB 0.625 30.874 30.300 -0.085 0.000 0.945 180 R HN 0.780 nan 8.270 nan 0.000 0.414 181 T N 0.895 115.366 114.554 -0.138 0.000 2.857 181 T HA -0.068 4.281 4.350 -0.001 0.000 0.266 181 T C 0.645 175.418 174.700 0.122 0.000 1.048 181 T CA 0.801 62.881 62.100 -0.033 0.000 1.139 181 T CB -0.169 68.679 68.868 -0.032 0.000 0.874 181 T HN 0.598 nan 8.240 nan 0.000 0.455 182 F N -0.293 119.651 119.950 -0.011 0.000 2.713 182 F HA 0.586 5.113 4.527 -0.001 0.000 0.311 182 F C 0.300 176.091 175.800 -0.015 0.000 1.141 182 F CA -1.150 56.847 58.000 -0.004 0.000 0.939 182 F CB 1.569 40.582 39.000 0.022 0.000 1.325 182 F HN -0.020 nan 8.300 nan 0.000 0.453 183 Q N 0.989 120.916 119.800 0.211 0.000 2.113 183 Q HA 0.765 5.105 4.340 -0.001 0.000 0.225 183 Q C -0.557 175.520 176.000 0.129 0.000 0.786 183 Q CA 0.175 56.034 55.803 0.093 0.000 0.989 183 Q CB 1.574 30.335 28.738 0.039 0.000 1.174 183 Q HN 1.158 nan 8.270 nan 0.000 0.470 184 A N 0.766 123.708 122.820 0.204 0.000 2.566 184 A HA 0.601 4.920 4.320 -0.001 0.000 0.290 184 A C -1.769 175.914 177.584 0.166 0.000 1.071 184 A CA -0.811 51.320 52.037 0.156 0.000 0.658 184 A CB 0.713 19.769 19.000 0.093 0.000 1.285 184 A HN 0.239 nan 8.150 nan 0.000 0.427 185 I N 1.716 122.377 120.570 0.152 0.000 2.312 185 I HA 0.202 4.371 4.170 -0.001 0.000 0.290 185 I C 0.796 176.980 176.117 0.113 0.000 1.008 185 I CA -0.219 61.173 61.300 0.154 0.000 1.226 185 I CB 1.461 39.587 38.000 0.210 0.000 1.371 185 I HN 0.940 nan 8.210 nan 0.000 0.468 186 D N 5.675 126.125 120.400 0.084 0.000 2.144 186 D HA -0.040 4.600 4.640 -0.001 0.000 0.207 186 D C 0.160 176.611 176.300 0.251 0.000 0.970 186 D CA 1.180 55.259 54.000 0.132 0.000 0.853 186 D CB 0.564 41.446 40.800 0.136 0.000 1.007 186 D HN 0.659 nan 8.370 nan 0.000 0.469 187 H N -2.247 116.934 119.070 0.186 0.000 3.037 187 H HA 0.380 4.936 4.556 -0.001 0.000 0.355 187 H C -1.350 174.070 175.328 0.153 0.000 1.263 187 H CA -0.876 55.286 56.048 0.190 0.000 1.129 187 H CB 0.814 30.758 29.762 0.304 0.000 1.861 187 H HN -0.053 nan 8.280 nan 0.000 0.546 188 C N 2.159 121.649 119.300 0.316 0.000 2.344 188 C HA 0.444 4.904 4.460 -0.001 0.000 0.326 188 C C 0.220 175.252 174.990 0.069 0.000 1.201 188 C CA -0.706 58.412 59.018 0.166 0.000 1.410 188 C CB 0.372 28.298 27.740 0.311 0.000 2.070 188 C HN 0.514 nan 8.230 nan 0.000 0.445 189 V N 3.034 122.812 119.914 -0.227 0.000 2.465 189 V HA 0.774 4.894 4.120 -0.001 0.000 0.279 189 V C 0.765 176.645 176.094 -0.357 0.000 1.045 189 V CA 0.097 62.209 62.300 -0.313 0.000 0.938 189 V CB 1.450 32.943 31.823 -0.551 0.000 0.986 189 V HN 1.034 nan 8.190 nan 0.000 0.467 190 G N 2.913 111.484 108.800 -0.383 0.000 2.461 190 G HA2 0.489 4.449 3.960 -0.001 0.000 0.323 190 G HA3 0.489 4.449 3.960 -0.001 0.000 0.323 190 G C -0.820 173.663 174.900 -0.693 0.000 1.229 190 G CA -0.716 43.977 45.100 -0.677 0.000 0.941 190 G HN 0.706 nan 8.290 nan 0.000 0.477 191 N N 0.078 118.326 118.700 -0.753 0.000 2.419 191 N HA 0.555 5.295 4.740 -0.001 0.000 0.277 191 N C -0.086 175.143 175.510 -0.469 0.000 1.006 191 N CA -0.629 52.078 53.050 -0.571 0.000 0.923 191 N CB 2.405 40.447 38.487 -0.742 0.000 1.140 191 N HN 0.480 nan 8.380 nan 0.000 0.488 192 V N -0.354 119.386 119.914 -0.291 0.000 3.126 192 V HA 0.571 4.691 4.120 -0.001 0.000 0.314 192 V C -0.196 175.890 176.094 -0.013 0.000 1.138 192 V CA -0.972 61.236 62.300 -0.152 0.000 1.034 192 V CB 1.659 33.426 31.823 -0.093 0.000 1.075 192 V HN 0.453 nan 8.190 nan 0.000 0.442 193 E N 1.210 121.444 120.200 0.058 0.000 2.408 193 E HA 0.395 4.744 4.350 -0.001 0.000 0.259 193 E C -0.329 176.305 176.600 0.058 0.000 1.110 193 E CA -0.417 56.023 56.400 0.066 0.000 0.929 193 E CB 0.432 30.182 29.700 0.084 0.000 0.971 193 E HN 0.760 nan 8.360 nan 0.000 0.438 194 L N 1.597 122.846 121.223 0.043 0.000 2.559 194 L HA 0.251 4.591 4.340 -0.001 0.000 0.274 194 L C 1.169 178.060 176.870 0.035 0.000 1.205 194 L CA 1.882 56.741 54.840 0.032 0.000 0.907 194 L CB -0.359 41.714 42.059 0.023 0.000 1.153 194 L HN 0.680 nan 8.230 nan 0.000 0.490 195 G N 4.021 112.840 108.800 0.031 0.000 2.195 195 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.246 195 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.246 195 G C 1.068 175.987 174.900 0.032 0.000 0.984 195 G CA 0.331 45.446 45.100 0.024 0.000 0.633 195 G HN 0.603 nan 8.290 nan 0.000 0.525 196 R N -0.332 120.211 120.500 0.072 0.000 2.362 196 R HA 0.380 4.719 4.340 -0.001 0.000 0.227 196 R C 2.251 178.665 176.300 0.190 0.000 0.905 196 R CA 0.437 56.605 56.100 0.115 0.000 1.067 196 R CB -0.321 30.116 30.300 0.228 0.000 1.078 196 R HN 0.608 nan 8.270 nan 0.000 0.516 197 M N 1.276 120.961 119.600 0.142 0.000 2.065 197 M HA -0.200 4.279 4.480 -0.001 0.000 0.259 197 M C 1.001 177.392 176.300 0.152 0.000 1.071 197 M CA 2.025 57.419 55.300 0.156 0.000 1.109 197 M CB -0.196 32.455 32.600 0.084 0.000 1.313 197 M HN 0.079 nan 8.290 nan 0.000 0.408 198 N N -0.039 118.708 118.700 0.078 0.000 2.289 198 N HA -0.204 4.536 4.740 -0.001 0.000 0.184 198 N C 1.660 177.189 175.510 0.031 0.000 1.016 198 N CA 1.393 54.476 53.050 0.055 0.000 0.872 198 N CB -0.134 38.363 38.487 0.016 0.000 0.973 198 N HN 0.519 nan 8.380 nan 0.000 0.433 199 E N 0.038 120.215 120.200 -0.038 0.000 2.072 199 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 199 E C 1.144 177.601 176.600 -0.237 0.000 0.985 199 E CA 0.958 57.240 56.400 -0.197 0.000 0.801 199 E CB -0.047 29.441 29.700 -0.353 0.000 0.750 199 E HN 0.475 nan 8.360 nan 0.000 0.452 200 W N 0.036 121.396 121.300 0.099 0.000 2.518 200 W HA -0.037 4.623 4.660 -0.001 0.000 0.273 200 W C 2.184 178.907 176.519 0.340 0.000 1.247 200 W CA 0.013 57.461 57.345 0.172 0.000 1.288 200 W CB 0.032 29.596 29.460 0.173 0.000 1.107 200 W HN -0.029 nan 8.180 nan 0.000 0.586 201 V N 0.276 120.443 119.914 0.423 0.000 2.358 201 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 201 V C 2.341 178.608 176.094 0.289 0.000 1.047 201 V CA 2.162 64.687 62.300 0.374 0.000 1.035 201 V CB -1.333 30.626 31.823 0.226 0.000 0.658 201 V HN 0.325 nan 8.190 nan 0.000 0.452 202 G N -1.042 107.860 108.800 0.170 0.000 2.422 202 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 202 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 202 G C 1.530 176.478 174.900 0.080 0.000 1.140 202 G CA 0.810 45.965 45.100 0.092 0.000 0.775 202 G HN 0.493 nan 8.290 nan 0.000 0.545 203 F N 0.791 120.700 119.950 -0.068 0.000 2.095 203 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 203 F C 2.403 178.096 175.800 -0.177 0.000 1.104 203 F CA 1.385 59.281 58.000 -0.173 0.000 1.232 203 F CB -0.276 38.576 39.000 -0.246 0.000 0.987 203 F HN 0.208 nan 8.300 nan 0.000 0.475 204 Y N 0.553 120.879 120.300 0.044 0.000 2.293 204 Y HA -0.178 4.372 4.550 -0.001 0.000 0.291 204 Y C 2.515 178.294 175.900 -0.201 0.000 1.137 204 Y CA 1.521 59.511 58.100 -0.183 0.000 1.202 204 Y CB -0.721 37.829 38.460 0.151 0.000 0.990 204 Y HN 0.177 nan 8.280 nan 0.000 0.537 205 N N 0.125 118.879 118.700 0.090 0.000 2.106 205 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 205 N C 2.211 177.681 175.510 -0.066 0.000 1.029 205 N CA 1.759 54.847 53.050 0.062 0.000 0.848 205 N CB -0.112 38.423 38.487 0.080 0.000 1.007 205 N HN 0.417 nan 8.380 nan 0.000 0.423 206 K N 1.244 121.563 120.400 -0.136 0.000 1.995 206 K HA 0.039 4.359 4.320 -0.001 0.000 0.207 206 K C 2.180 178.581 176.600 -0.330 0.000 1.041 206 K CA 1.072 57.254 56.287 -0.175 0.000 0.942 206 K CB -1.205 31.227 32.500 -0.113 0.000 0.731 206 K HN -0.033 nan 8.250 nan 0.000 0.439 207 V N 1.032 120.635 119.914 -0.518 0.000 2.407 207 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 207 V C 2.366 177.981 176.094 -0.799 0.000 1.055 207 V CA 2.121 64.028 62.300 -0.656 0.000 1.049 207 V CB -0.417 30.737 31.823 -1.115 0.000 0.662 207 V HN 0.580 nan 8.190 nan 0.000 0.455 208 M N -1.206 117.855 119.600 -0.900 0.000 2.306 208 M HA 0.355 4.834 4.480 -0.001 0.000 0.292 208 M C 1.330 177.310 176.300 -0.532 0.000 1.018 208 M CA 0.699 55.214 55.300 -1.309 0.000 1.007 208 M CB 1.142 32.833 32.600 -1.515 0.000 1.510 208 M HN 0.395 nan 8.290 nan 0.000 0.537 209 G N 1.623 110.275 108.800 -0.246 0.000 2.225 209 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.267 209 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.267 209 G C -0.081 174.956 174.900 0.229 0.000 1.024 209 G CA -0.086 45.016 45.100 0.004 0.000 0.784 209 G HN 0.307 nan 8.290 nan 0.000 0.507 210 F N 0.625 120.560 119.950 -0.025 0.000 2.426 210 F HA 0.577 5.104 4.527 -0.001 0.000 0.309 210 F C 1.311 177.127 175.800 0.027 0.000 1.246 210 F CA -0.221 57.789 58.000 0.017 0.000 1.229 210 F CB 0.670 39.705 39.000 0.059 0.000 1.255 210 F HN 0.011 nan 8.300 nan 0.000 0.558 211 T N 1.337 115.985 114.554 0.157 0.000 2.876 211 T HA 0.308 4.658 4.350 -0.001 0.000 0.289 211 T C -0.729 174.021 174.700 0.084 0.000 1.014 211 T CA -0.941 61.214 62.100 0.091 0.000 0.986 211 T CB 1.199 70.087 68.868 0.033 0.000 1.021 211 T HN 0.206 nan 8.240 nan 0.000 0.458 212 N N 2.378 121.133 118.700 0.091 0.000 2.470 212 N HA 0.309 5.049 4.740 -0.001 0.000 0.268 212 N C -0.030 175.532 175.510 0.087 0.000 1.136 212 N CA 0.018 53.124 53.050 0.093 0.000 0.961 212 N CB 0.243 38.780 38.487 0.084 0.000 1.067 212 N HN 0.546 nan 8.380 nan 0.000 0.468 213 M N 1.754 121.416 119.600 0.104 0.000 2.202 213 M HA 0.133 4.613 4.480 -0.001 0.000 0.316 213 M C 1.928 178.329 176.300 0.167 0.000 1.138 213 M CA -0.335 55.041 55.300 0.127 0.000 1.151 213 M CB 0.559 33.262 32.600 0.172 0.000 1.422 213 M HN 0.668 nan 8.290 nan 0.000 0.471 214 K N 1.066 121.564 120.400 0.164 0.000 2.063 214 K HA -0.037 4.282 4.320 -0.001 0.000 0.208 214 K C 0.970 177.741 176.600 0.285 0.000 1.048 214 K CA 2.055 58.461 56.287 0.197 0.000 0.928 214 K CB -1.521 31.064 32.500 0.141 0.000 0.713 214 K HN 0.818 nan 8.250 nan 0.000 0.442 215 E N 0.338 120.686 120.200 0.246 0.000 2.290 215 E HA 0.536 4.885 4.350 -0.001 0.000 0.277 215 E C -0.194 176.564 176.600 0.264 0.000 1.035 215 E CA -0.280 56.247 56.400 0.212 0.000 0.873 215 E CB -0.713 29.141 29.700 0.257 0.000 1.029 215 E HN 0.855 nan 8.360 nan 0.000 0.419 216 F N -1.016 119.005 119.950 0.119 0.000 2.626 216 F HA 0.681 5.207 4.527 -0.001 0.000 0.311 216 F C -0.846 175.006 175.800 0.087 0.000 1.088 216 F CA -1.575 56.471 58.000 0.077 0.000 0.949 216 F CB 1.265 40.298 39.000 0.055 0.000 1.322 216 F HN 0.177 nan 8.300 nan 0.000 0.461 217 V N 2.845 122.848 119.914 0.147 0.000 2.294 217 V HA 0.629 4.748 4.120 -0.001 0.000 0.272 217 V C 0.671 176.879 176.094 0.190 0.000 1.027 217 V CA -0.245 62.079 62.300 0.041 0.000 0.823 217 V CB 0.252 32.076 31.823 0.002 0.000 1.030 217 V HN 1.145 nan 8.190 nan 0.000 0.457 218 G N 2.307 111.258 108.800 0.252 0.000 2.588 218 G HA2 0.194 4.154 3.960 -0.001 0.000 0.281 218 G HA3 0.194 4.154 3.960 -0.001 0.000 0.281 218 G C 0.607 175.586 174.900 0.132 0.000 1.236 218 G CA -0.029 45.286 45.100 0.358 0.000 0.969 218 G HN 0.708 nan 8.290 nan 0.000 0.504 219 D N -0.618 119.843 120.400 0.101 0.000 2.221 219 D HA -0.150 4.489 4.640 -0.001 0.000 0.204 219 D C 1.981 178.276 176.300 -0.008 0.000 0.982 219 D CA 1.753 55.768 54.000 0.025 0.000 0.857 219 D CB 0.125 40.935 40.800 0.017 0.000 0.934 219 D HN 0.461 nan 8.370 nan 0.000 0.475 220 D N 0.535 120.946 120.400 0.020 0.000 2.095 220 D HA -0.222 4.418 4.640 -0.001 0.000 0.192 220 D C 2.269 178.530 176.300 -0.065 0.000 0.990 220 D CA 0.921 54.912 54.000 -0.014 0.000 0.836 220 D CB -0.736 40.083 40.800 0.032 0.000 0.979 220 D HN 0.362 nan 8.370 nan 0.000 0.447 221 I N 1.557 122.123 120.570 -0.008 0.000 2.394 221 I HA -0.180 3.990 4.170 -0.001 0.000 0.251 221 I C 2.818 178.877 176.117 -0.096 0.000 1.136 221 I CA 0.762 62.080 61.300 0.031 0.000 1.425 221 I CB -0.242 37.813 38.000 0.093 0.000 1.079 221 I HN 0.017 nan 8.210 nan 0.000 0.425 222 A N 0.995 123.752 122.820 -0.104 0.000 1.873 222 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 222 A C 2.416 179.914 177.584 -0.143 0.000 1.193 222 A CA 2.775 54.733 52.037 -0.130 0.000 0.629 222 A CB -1.321 17.636 19.000 -0.073 0.000 0.826 222 A HN 0.498 nan 8.150 nan 0.000 0.447 223 T N -2.293 112.174 114.554 -0.146 0.000 3.085 223 T HA 0.052 4.402 4.350 -0.001 0.000 0.263 223 T C 1.240 175.795 174.700 -0.241 0.000 1.127 223 T CA 1.465 63.471 62.100 -0.156 0.000 1.103 223 T CB -0.103 68.693 68.868 -0.120 0.000 0.921 223 T HN 0.710 nan 8.240 nan 0.000 0.510 224 E N -0.801 119.153 120.200 -0.410 0.000 2.399 224 E HA 0.252 4.602 4.350 -0.001 0.000 0.205 224 E C 1.290 177.380 176.600 -0.850 0.000 0.906 224 E CA -0.365 55.615 56.400 -0.700 0.000 0.998 224 E CB -0.911 28.181 29.700 -1.015 0.000 1.002 224 E HN 0.866 nan 8.360 nan 0.000 0.501 225 Y N 0.733 120.865 120.300 -0.281 0.000 2.701 225 Y HA 0.291 4.840 4.550 -0.001 0.000 0.275 225 Y C 2.768 178.643 175.900 -0.041 0.000 1.133 225 Y CA 0.279 58.256 58.100 -0.205 0.000 1.241 225 Y CB 0.761 39.138 38.460 -0.138 0.000 1.389 225 Y HN 0.301 nan 8.280 nan 0.000 0.486 226 S N 0.615 116.276 115.700 -0.064 0.000 2.470 226 S HA 0.334 4.804 4.470 -0.001 0.000 0.222 226 S C 1.578 176.060 174.600 -0.197 0.000 1.024 226 S CA 0.397 58.385 58.200 -0.353 0.000 0.931 226 S CB 0.182 62.699 63.200 -1.138 0.000 0.791 226 S HN 0.578 nan 8.310 nan 0.000 0.513 227 A N 0.015 122.754 122.820 -0.135 0.000 2.887 227 A HA -0.008 4.311 4.320 -0.001 0.000 0.257 227 A C 0.125 177.656 177.584 -0.089 0.000 1.372 227 A CA 1.099 53.090 52.037 -0.075 0.000 0.879 227 A CB -2.693 16.300 19.000 -0.012 0.000 1.082 227 A HN 1.614 nan 8.150 nan 0.000 0.703 228 L N -5.293 115.836 121.223 -0.155 0.000 2.582 228 L HA 0.963 5.303 4.340 -0.001 0.000 0.257 228 L C -0.607 176.185 176.870 -0.131 0.000 0.974 228 L CA -0.926 53.837 54.840 -0.128 0.000 0.851 228 L CB 1.379 43.362 42.059 -0.128 0.000 1.424 228 L HN 0.200 nan 8.230 nan 0.000 0.412 229 M N 1.573 121.135 119.600 -0.063 0.000 2.528 229 M HA 0.769 5.249 4.480 -0.001 0.000 0.321 229 M C -0.627 175.675 176.300 0.004 0.000 1.153 229 M CA -0.454 54.836 55.300 -0.017 0.000 0.951 229 M CB 2.241 34.848 32.600 0.012 0.000 1.705 229 M HN 0.877 nan 8.290 nan 0.000 0.451 230 S N 2.081 117.811 115.700 0.049 0.000 2.556 230 S HA 0.699 5.168 4.470 -0.001 0.000 0.271 230 S C -1.788 172.875 174.600 0.105 0.000 1.135 230 S CA -0.785 57.444 58.200 0.047 0.000 0.858 230 S CB 1.861 65.074 63.200 0.021 0.000 1.114 230 S HN 0.702 nan 8.310 nan 0.000 0.468 231 K N 1.443 121.883 120.400 0.067 0.000 2.523 231 K HA 0.573 4.892 4.320 -0.001 0.000 0.257 231 K C -1.795 174.819 176.600 0.024 0.000 0.932 231 K CA -0.802 55.542 56.287 0.096 0.000 0.812 231 K CB 2.236 34.796 32.500 0.101 0.000 1.326 231 K HN 0.446 nan 8.250 nan 0.000 0.433 232 V N 2.617 122.534 119.914 0.005 0.000 2.540 232 V HA 0.626 4.745 4.120 -0.001 0.000 0.302 232 V C -0.785 175.332 176.094 0.040 0.000 1.035 232 V CA -0.568 61.695 62.300 -0.062 0.000 0.873 232 V CB 1.658 33.261 31.823 -0.366 0.000 0.992 232 V HN 0.545 nan 8.190 nan 0.000 0.428 233 V N 4.164 124.124 119.914 0.077 0.000 2.612 233 V HA 1.067 5.187 4.120 -0.001 0.000 0.301 233 V C 0.097 176.175 176.094 -0.026 0.000 1.046 233 V CA 0.094 62.469 62.300 0.125 0.000 0.946 233 V CB 0.972 32.981 31.823 0.310 0.000 1.003 233 V HN 1.860 nan 8.190 nan 0.000 0.459 234 A N 3.029 125.738 122.820 -0.185 0.000 2.587 234 A HA 0.699 5.019 4.320 -0.001 0.000 0.293 234 A C -0.498 176.552 177.584 -0.889 0.000 1.087 234 A CA -0.409 51.302 52.037 -0.545 0.000 0.692 234 A CB 1.490 20.330 19.000 -0.267 0.000 1.291 234 A HN 1.150 nan 8.150 nan 0.000 0.407 235 D N 0.542 120.189 120.400 -1.256 0.000 2.414 235 D HA 0.251 4.891 4.640 -0.001 0.000 0.251 235 D C 1.259 177.350 176.300 -0.348 0.000 1.252 235 D CA 0.309 53.767 54.000 -0.905 0.000 0.999 235 D CB 0.584 40.992 40.800 -0.654 0.000 1.093 235 D HN 0.555 nan 8.370 nan 0.000 0.515 236 G N -0.753 107.948 108.800 -0.164 0.000 2.446 236 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.217 236 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.217 236 G C 1.572 176.416 174.900 -0.095 0.000 1.168 236 G CA 1.929 46.975 45.100 -0.090 0.000 0.771 236 G HN 0.724 nan 8.290 nan 0.000 0.551 237 T N -1.741 112.751 114.554 -0.103 0.000 3.113 237 T HA 0.120 4.470 4.350 -0.001 0.000 0.263 237 T C 1.333 175.973 174.700 -0.099 0.000 1.143 237 T CA 0.779 62.827 62.100 -0.085 0.000 1.090 237 T CB 0.002 68.827 68.868 -0.072 0.000 0.922 237 T HN 0.386 nan 8.240 nan 0.000 0.521 238 L N -0.765 120.370 121.223 -0.146 0.000 4.496 238 L HA -0.180 4.160 4.340 -0.001 0.000 0.419 238 L C 1.275 178.068 176.870 -0.129 0.000 1.139 238 L CA 0.679 55.434 54.840 -0.141 0.000 0.975 238 L CB -1.929 40.079 42.059 -0.085 0.000 2.099 238 L HN 0.395 nan 8.230 nan 0.000 0.818 239 K N -1.082 119.231 120.400 -0.145 0.000 2.029 239 K HA 0.170 4.490 4.320 -0.001 0.000 0.205 239 K C 0.612 177.127 176.600 -0.142 0.000 1.042 239 K CA 1.074 57.298 56.287 -0.105 0.000 0.949 239 K CB 0.236 32.690 32.500 -0.077 0.000 0.740 239 K HN 0.119 nan 8.250 nan 0.000 0.442 240 V N 3.348 123.109 119.914 -0.255 0.000 2.427 240 V HA 0.093 4.213 4.120 -0.001 0.000 0.268 240 V C -0.372 175.381 176.094 -0.569 0.000 1.046 240 V CA 0.055 62.114 62.300 -0.401 0.000 0.970 240 V CB 0.731 32.312 31.823 -0.403 0.000 1.001 240 V HN 0.182 nan 8.190 nan 0.000 0.476 241 K N 5.580 125.723 120.400 -0.428 0.000 2.376 241 K HA 0.590 4.910 4.320 -0.001 0.000 0.257 241 K C -1.200 175.306 176.600 -0.155 0.000 0.939 241 K CA -0.265 55.875 56.287 -0.245 0.000 0.809 241 K CB 2.055 34.603 32.500 0.080 0.000 1.121 241 K HN 0.542 nan 8.250 nan 0.000 0.425 242 F N 3.880 123.809 119.950 -0.035 0.000 2.552 242 F HA 0.286 4.813 4.527 -0.001 0.000 0.369 242 F C -2.213 173.506 175.800 -0.136 0.000 1.112 242 F CA -2.355 55.592 58.000 -0.088 0.000 1.129 242 F CB 1.677 40.539 39.000 -0.230 0.000 1.360 242 F HN 0.186 nan 8.300 nan 0.000 0.473 243 P HA 0.132 nan 4.420 nan 0.000 0.275 243 P C -0.619 176.628 177.300 -0.088 0.000 1.227 243 P CA -0.088 62.910 63.100 -0.170 0.000 0.781 243 P CB 1.031 32.508 31.700 -0.372 0.000 0.906 244 I N 2.818 123.357 120.570 -0.052 0.000 2.411 244 I HA 0.289 4.459 4.170 -0.001 0.000 0.284 244 I C 0.260 176.337 176.117 -0.067 0.000 1.012 244 I CA -0.361 60.902 61.300 -0.062 0.000 1.119 244 I CB 0.799 38.844 38.000 0.075 0.000 1.261 244 I HN 0.315 nan 8.210 nan 0.000 0.448 245 N N 5.249 123.870 118.700 -0.131 0.000 2.495 245 N HA 0.514 5.254 4.740 -0.001 0.000 0.280 245 N C -0.477 174.979 175.510 -0.090 0.000 1.168 245 N CA -0.661 52.334 53.050 -0.092 0.000 0.978 245 N CB 2.037 40.466 38.487 -0.096 0.000 1.191 245 N HN 0.596 nan 8.380 nan 0.000 0.497 246 E N 1.179 121.351 120.200 -0.047 0.000 2.372 246 E HA 0.377 4.726 4.350 -0.001 0.000 0.279 246 E C -3.034 173.556 176.600 -0.017 0.000 0.946 246 E CA -2.064 54.322 56.400 -0.023 0.000 0.769 246 E CB 2.201 31.905 29.700 0.007 0.000 1.230 246 E HN 0.157 nan 8.360 nan 0.000 0.442 247 P HA 0.282 nan 4.420 nan 0.000 0.272 247 P C -1.388 175.907 177.300 -0.008 0.000 1.230 247 P CA -0.092 63.008 63.100 0.001 0.000 0.788 247 P CB 0.929 32.641 31.700 0.020 0.000 0.949 248 A N 1.565 124.375 122.820 -0.016 0.000 2.547 248 A HA 0.541 4.861 4.320 -0.001 0.000 0.297 248 A C -1.482 176.087 177.584 -0.024 0.000 1.056 248 A CA -0.630 51.392 52.037 -0.025 0.000 0.688 248 A CB 0.831 19.805 19.000 -0.045 0.000 1.282 248 A HN 0.489 nan 8.150 nan 0.000 0.400 249 L N 1.886 123.095 121.223 -0.023 0.000 2.360 249 L HA 0.698 5.037 4.340 -0.001 0.000 0.276 249 L C 0.342 177.190 176.870 -0.037 0.000 1.121 249 L CA 1.022 55.850 54.840 -0.021 0.000 0.845 249 L CB 0.459 42.508 42.059 -0.017 0.000 1.143 249 L HN 1.280 nan 8.230 nan 0.000 0.452 250 A N 3.447 126.250 122.820 -0.028 0.000 2.533 250 A HA 0.720 5.040 4.320 -0.001 0.000 0.293 250 A C 0.557 178.136 177.584 -0.009 0.000 1.228 250 A CA -0.039 51.973 52.037 -0.041 0.000 0.689 250 A CB 0.609 19.581 19.000 -0.047 0.000 1.303 250 A HN 0.634 nan 8.150 nan 0.000 0.444 251 K N 0.048 120.451 120.400 0.005 0.000 2.288 251 K HA 0.083 4.403 4.320 -0.001 0.000 0.201 251 K C 0.719 177.355 176.600 0.060 0.000 1.048 251 K CA 1.874 58.184 56.287 0.038 0.000 0.956 251 K CB -0.834 31.704 32.500 0.064 0.000 0.746 251 K HN 0.813 nan 8.250 nan 0.000 0.461 252 K N -0.435 120.010 120.400 0.074 0.000 2.118 252 K HA 0.610 4.930 4.320 -0.001 0.000 0.254 252 K C 0.110 176.745 176.600 0.058 0.000 0.961 252 K CA -0.569 55.766 56.287 0.080 0.000 0.876 252 K CB 1.284 33.857 32.500 0.121 0.000 1.077 252 K HN 0.051 nan 8.250 nan 0.000 0.440 253 K N 1.083 121.517 120.400 0.057 0.000 2.414 253 K HA 0.046 4.366 4.320 -0.001 0.000 0.272 253 K C 0.040 176.675 176.600 0.058 0.000 0.993 253 K CA -0.070 56.250 56.287 0.055 0.000 0.964 253 K CB 0.651 nan 32.500 nan 0.000 0.925 253 K HN 0.646 nan 8.250 nan 0.000 0.487 254 S N 1.246 116.979 115.700 0.055 0.000 2.489 254 S HA 0.411 4.880 4.470 -0.001 0.000 0.277 254 S C 1.663 176.313 174.600 0.082 0.000 1.230 254 S CA 0.437 58.670 58.200 0.054 0.000 1.053 254 S CB 0.838 64.062 63.200 0.040 0.000 0.955 254 S HN 0.883 nan 8.310 nan 0.000 0.488 255 Q N 4.655 124.505 119.800 0.084 0.000 2.291 255 Q HA -0.011 4.328 4.340 -0.001 0.000 0.205 255 Q C 1.530 177.626 176.000 0.160 0.000 0.970 255 Q CA 1.281 57.153 55.803 0.115 0.000 0.876 255 Q CB -0.622 28.170 28.738 0.090 0.000 0.935 255 Q HN 0.892 nan 8.270 nan 0.000 0.455 256 I N 1.227 121.867 120.570 0.116 0.000 2.406 256 I HA -0.122 4.047 4.170 -0.001 0.000 0.249 256 I C 1.495 177.709 176.117 0.161 0.000 1.122 256 I CA 1.021 62.387 61.300 0.109 0.000 1.431 256 I CB -0.892 37.125 38.000 0.029 0.000 1.087 256 I HN 0.319 nan 8.210 nan 0.000 0.424 257 D N 0.721 121.197 120.400 0.127 0.000 2.144 257 D HA -0.204 4.435 4.640 -0.001 0.000 0.200 257 D C 2.097 178.498 176.300 0.168 0.000 0.978 257 D CA 1.021 55.094 54.000 0.122 0.000 0.833 257 D CB 0.074 40.924 40.800 0.083 0.000 0.961 257 D HN 0.430 nan 8.370 nan 0.000 0.470 258 E N -0.630 119.693 120.200 0.206 0.000 2.110 258 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 258 E C 2.056 178.874 176.600 0.365 0.000 0.988 258 E CA 0.678 57.255 56.400 0.295 0.000 0.804 258 E CB -0.127 29.731 29.700 0.263 0.000 0.745 258 E HN 0.298 nan 8.360 nan 0.000 0.458 259 Y N 1.165 121.584 120.300 0.199 0.000 2.089 259 Y HA -0.221 4.329 4.550 -0.001 0.000 0.282 259 Y C 1.968 177.989 175.900 0.201 0.000 1.139 259 Y CA 1.960 60.175 58.100 0.193 0.000 1.123 259 Y CB -0.392 38.128 38.460 0.100 0.000 0.980 259 Y HN 0.014 nan 8.280 nan 0.000 0.493 260 L N 0.319 121.774 121.223 0.387 0.000 2.081 260 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 260 L C 2.593 179.529 176.870 0.109 0.000 1.080 260 L CA 1.980 56.977 54.840 0.263 0.000 0.754 260 L CB -0.666 41.514 42.059 0.202 0.000 0.893 260 L HN 0.388 nan 8.230 nan 0.000 0.433 261 E N 0.205 120.440 120.200 0.058 0.000 2.047 261 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 261 E C 2.061 178.499 176.600 -0.271 0.000 0.987 261 E CA 1.364 57.690 56.400 -0.124 0.000 0.799 261 E CB -0.024 29.569 29.700 -0.178 0.000 0.752 261 E HN 0.418 nan 8.360 nan 0.000 0.449 262 F N -1.084 118.857 119.950 -0.014 0.000 2.664 262 F HA 0.021 4.547 4.527 -0.001 0.000 0.296 262 F C 1.811 177.568 175.800 -0.071 0.000 1.125 262 F CA 0.421 58.395 58.000 -0.043 0.000 1.444 262 F CB 0.033 39.017 39.000 -0.027 0.000 1.114 262 F HN 0.127 nan 8.300 nan 0.000 0.576 263 Y N 0.187 120.410 120.300 -0.129 0.000 2.436 263 Y HA 0.293 4.842 4.550 -0.001 0.000 0.288 263 Y C 1.760 177.655 175.900 -0.009 0.000 1.112 263 Y CA 0.775 58.766 58.100 -0.182 0.000 1.220 263 Y CB 0.271 38.375 38.460 -0.594 0.000 1.073 263 Y HN -0.005 nan 8.280 nan 0.000 0.552 264 G N -0.024 108.812 108.800 0.061 0.000 2.165 264 G HA2 0.187 4.146 3.960 -0.001 0.000 0.226 264 G HA3 0.187 4.146 3.960 -0.001 0.000 0.226 264 G C 0.347 175.349 174.900 0.171 0.000 1.035 264 G CA 0.088 45.195 45.100 0.012 0.000 0.744 264 G HN 1.255 nan 8.290 nan 0.000 0.501 265 G N -1.615 107.339 108.800 0.257 0.000 2.359 265 G HA2 0.606 4.566 3.960 -0.001 0.000 0.303 265 G HA3 0.606 4.566 3.960 -0.001 0.000 0.303 265 G C 0.131 175.235 174.900 0.340 0.000 1.293 265 G CA 0.756 46.016 45.100 0.266 0.000 0.964 265 G HN 2.102 nan 8.290 nan 0.000 0.531 266 A N -0.783 122.168 122.820 0.218 0.000 2.462 266 A HA 0.847 5.166 4.320 -0.001 0.000 0.243 266 A C 1.029 178.710 177.584 0.161 0.000 1.076 266 A CA 1.591 53.691 52.037 0.105 0.000 0.773 266 A CB 0.420 19.411 19.000 -0.014 0.000 1.010 266 A HN 2.604 nan 8.150 nan 0.000 0.493 267 G N -0.675 108.107 108.800 -0.031 0.000 2.451 267 G HA2 0.482 4.442 3.960 -0.001 0.000 0.292 267 G HA3 0.482 4.442 3.960 -0.001 0.000 0.292 267 G C -1.232 173.488 174.900 -0.300 0.000 1.427 267 G CA -0.475 44.587 45.100 -0.063 0.000 0.792 267 G HN 0.980 nan 8.290 nan 0.000 0.498 268 V N 1.474 121.263 119.914 -0.208 0.000 2.479 268 V HA 0.136 4.255 4.120 -0.001 0.000 0.281 268 V C 1.562 177.403 176.094 -0.422 0.000 1.031 268 V CA 0.577 62.697 62.300 -0.301 0.000 1.038 268 V CB 1.266 32.939 31.823 -0.249 0.000 0.981 268 V HN 0.888 nan 8.190 nan 0.000 0.478 269 Q N 4.400 123.861 119.800 -0.566 0.000 2.061 269 Q HA 0.015 4.354 4.340 -0.001 0.000 0.195 269 Q C 0.488 176.132 176.000 -0.594 0.000 0.967 269 Q CA 0.940 56.400 55.803 -0.572 0.000 0.829 269 Q CB 0.362 28.793 28.738 -0.511 0.000 0.900 269 Q HN 0.951 nan 8.270 nan 0.000 0.450 270 H N -2.250 116.428 119.070 -0.654 0.000 3.042 270 H HA 0.368 4.923 4.556 -0.001 0.000 0.346 270 H C -1.308 173.800 175.328 -0.367 0.000 1.294 270 H CA -0.986 54.622 56.048 -0.733 0.000 1.141 270 H CB 0.844 29.971 29.762 -1.058 0.000 1.872 270 H HN 0.017 nan 8.280 nan 0.000 0.541 271 I N 1.774 122.197 120.570 -0.245 0.000 2.406 271 I HA 0.446 4.616 4.170 -0.001 0.000 0.290 271 I C 0.400 176.610 176.117 0.155 0.000 0.999 271 I CA -0.561 60.717 61.300 -0.036 0.000 1.124 271 I CB 1.114 39.196 38.000 0.136 0.000 1.289 271 I HN 0.753 nan 8.210 nan 0.000 0.441 272 A N 7.864 130.652 122.820 -0.054 0.000 2.290 272 A HA 0.805 5.125 4.320 -0.001 0.000 0.310 272 A C -0.518 177.048 177.584 -0.031 0.000 1.202 272 A CA -0.427 51.538 52.037 -0.120 0.000 0.837 272 A CB 0.608 19.153 19.000 -0.759 0.000 1.139 272 A HN 0.685 nan 8.150 nan 0.000 0.509 273 L N 2.549 123.769 121.223 -0.005 0.000 2.341 273 L HA 0.356 4.695 4.340 -0.001 0.000 0.278 273 L C -0.429 176.451 176.870 0.017 0.000 1.005 273 L CA -0.715 54.095 54.840 -0.050 0.000 0.818 273 L CB 1.765 43.571 42.059 -0.422 0.000 1.259 273 L HN 0.720 nan 8.230 nan 0.000 0.418 274 N N 0.863 119.607 118.700 0.074 0.000 2.497 274 N HA 0.386 5.126 4.740 -0.001 0.000 0.271 274 N C -0.410 175.165 175.510 0.109 0.000 1.142 274 N CA -0.010 53.081 53.050 0.068 0.000 0.965 274 N CB 1.319 39.836 38.487 0.049 0.000 1.077 274 N HN 0.517 nan 8.380 nan 0.000 0.462 275 T N -0.349 114.243 114.554 0.062 0.000 2.907 275 T HA 0.544 4.894 4.350 -0.001 0.000 0.292 275 T C 1.000 175.705 174.700 0.008 0.000 1.043 275 T CA -0.778 61.362 62.100 0.067 0.000 1.003 275 T CB 1.258 70.172 68.868 0.077 0.000 1.084 275 T HN 0.509 nan 8.240 nan 0.000 0.483 276 G N 1.289 110.093 108.800 0.007 0.000 2.777 276 G HA2 0.192 4.151 3.960 -0.001 0.000 0.211 276 G HA3 0.192 4.151 3.960 -0.001 0.000 0.211 276 G C 0.020 174.917 174.900 -0.006 0.000 1.149 276 G CA 0.056 45.148 45.100 -0.013 0.000 0.785 276 G HN 0.641 nan 8.290 nan 0.000 0.536 277 D N -0.671 119.727 120.400 -0.004 0.000 2.351 277 D HA 0.117 4.757 4.640 -0.001 0.000 0.235 277 D C 0.812 177.100 176.300 -0.021 0.000 1.331 277 D CA -0.657 53.335 54.000 -0.014 0.000 0.959 277 D CB 0.537 41.308 40.800 -0.049 0.000 1.432 277 D HN -0.017 nan 8.370 nan 0.000 0.544 278 I N 2.577 123.139 120.570 -0.012 0.000 2.493 278 I HA -0.173 3.997 4.170 -0.001 0.000 0.254 278 I C 1.457 177.531 176.117 -0.071 0.000 1.160 278 I CA 0.919 62.198 61.300 -0.034 0.000 1.445 278 I CB 0.469 38.453 38.000 -0.027 0.000 1.086 278 I HN 0.260 nan 8.210 nan 0.000 0.433 279 V N 0.552 120.427 119.914 -0.065 0.000 2.307 279 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 279 V C 2.447 178.482 176.094 -0.099 0.000 1.045 279 V CA 2.011 64.258 62.300 -0.088 0.000 1.024 279 V CB -0.672 31.105 31.823 -0.076 0.000 0.651 279 V HN 0.392 nan 8.190 nan 0.000 0.449 280 E N 0.237 120.373 120.200 -0.106 0.000 2.150 280 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 280 E C 2.265 178.828 176.600 -0.062 0.000 0.985 280 E CA 1.571 57.894 56.400 -0.129 0.000 0.814 280 E CB -0.486 29.065 29.700 -0.248 0.000 0.752 280 E HN 0.581 nan 8.360 nan 0.000 0.466 281 T N -0.400 114.128 114.554 -0.043 0.000 2.708 281 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 281 T C 1.847 176.537 174.700 -0.018 0.000 1.037 281 T CA 1.400 63.499 62.100 -0.002 0.000 1.146 281 T CB -0.229 68.656 68.868 0.029 0.000 0.865 281 T HN 0.007 nan 8.240 nan 0.000 0.435 282 V N 1.379 121.233 119.914 -0.100 0.000 2.427 282 V HA -0.113 4.006 4.120 -0.001 0.000 0.248 282 V C 2.571 178.617 176.094 -0.080 0.000 1.051 282 V CA 1.452 63.635 62.300 -0.195 0.000 1.048 282 V CB -0.565 31.015 31.823 -0.405 0.000 0.666 282 V HN 0.373 nan 8.190 nan 0.000 0.456 283 R N -0.173 120.289 120.500 -0.063 0.000 2.075 283 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 283 R C 2.441 178.746 176.300 0.009 0.000 1.126 283 R CA 1.916 57.999 56.100 -0.028 0.000 0.963 283 R CB -0.702 29.576 30.300 -0.036 0.000 0.858 283 R HN 0.488 nan 8.270 nan 0.000 0.435 284 T N 1.252 115.815 114.554 0.015 0.000 2.701 284 T HA -0.114 4.236 4.350 -0.001 0.000 0.263 284 T C 1.915 176.626 174.700 0.017 0.000 1.040 284 T CA 1.336 63.450 62.100 0.023 0.000 1.147 284 T CB -0.085 68.802 68.868 0.031 0.000 0.865 284 T HN 0.161 nan 8.240 nan 0.000 0.426 285 M N 0.393 120.016 119.600 0.038 0.000 2.117 285 M HA -0.046 4.434 4.480 -0.001 0.000 0.262 285 M C 2.593 178.942 176.300 0.080 0.000 1.065 285 M CA 1.474 56.794 55.300 0.033 0.000 1.114 285 M CB -0.311 32.355 32.600 0.110 0.000 1.361 285 M HN 0.084 nan 8.290 nan 0.000 0.408 286 R N 0.049 120.658 120.500 0.183 0.000 2.081 286 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 286 R C 2.260 178.602 176.300 0.071 0.000 1.131 286 R CA 1.603 57.809 56.100 0.177 0.000 0.960 286 R CB -0.476 29.921 30.300 0.162 0.000 0.856 286 R HN 0.369 nan 8.270 nan 0.000 0.436 287 A N 0.760 123.606 122.820 0.043 0.000 2.014 287 A HA 0.014 4.333 4.320 -0.001 0.000 0.218 287 A C 2.056 179.645 177.584 0.008 0.000 1.163 287 A CA 1.368 53.418 52.037 0.022 0.000 0.652 287 A CB -0.186 18.823 19.000 0.015 0.000 0.808 287 A HN 0.369 nan 8.150 nan 0.000 0.449 288 A N -1.798 121.018 122.820 -0.007 0.000 2.238 288 A HA 0.425 4.745 4.320 -0.001 0.000 0.208 288 A C 1.631 179.195 177.584 -0.032 0.000 1.177 288 A CA 1.145 53.163 52.037 -0.032 0.000 0.804 288 A CB -0.755 18.205 19.000 -0.067 0.000 0.823 288 A HN 1.767 nan 8.150 nan 0.000 0.482 289 G N -1.574 107.219 108.800 -0.011 0.000 2.163 289 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.213 289 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.213 289 G C 0.310 175.203 174.900 -0.011 0.000 0.991 289 G CA 0.249 45.352 45.100 0.006 0.000 0.653 289 G HN 1.667 nan 8.290 nan 0.000 0.518 290 V N -0.026 119.836 119.914 -0.087 0.000 2.481 290 V HA 0.793 4.913 4.120 -0.001 0.000 0.286 290 V C 0.046 175.977 176.094 -0.272 0.000 1.042 290 V CA -0.485 61.691 62.300 -0.206 0.000 0.928 290 V CB 1.507 33.058 31.823 -0.454 0.000 0.986 290 V HN 0.340 nan 8.190 nan 0.000 0.462 291 Q N 4.432 124.089 119.800 -0.239 0.000 2.245 291 Q HA 0.580 4.919 4.340 -0.001 0.000 0.256 291 Q C -1.357 174.456 176.000 -0.313 0.000 0.942 291 Q CA -0.278 55.443 55.803 -0.136 0.000 0.896 291 Q CB 2.185 30.918 28.738 -0.009 0.000 1.272 291 Q HN 0.814 nan 8.270 nan 0.000 0.442 292 F N 0.198 120.181 119.950 0.054 0.000 2.525 292 F HA 0.441 4.968 4.527 -0.001 0.000 0.346 292 F C 0.220 176.055 175.800 0.057 0.000 1.072 292 F CA -1.025 57.016 58.000 0.069 0.000 1.033 292 F CB 0.607 39.636 39.000 0.049 0.000 1.324 292 F HN 0.249 nan 8.300 nan 0.000 0.491 293 L N 0.758 122.144 121.223 0.272 0.000 2.467 293 L HA 0.105 4.445 4.340 -0.001 0.000 0.270 293 L C -0.458 176.486 176.870 0.122 0.000 1.205 293 L CA -0.019 54.903 54.840 0.135 0.000 0.828 293 L CB 0.215 42.332 42.059 0.097 0.000 1.101 293 L HN 0.512 nan 8.230 nan 0.000 0.479 294 D N 0.991 121.434 120.400 0.071 0.000 2.428 294 D HA 0.122 4.762 4.640 -0.001 0.000 0.221 294 D C -0.519 175.809 176.300 0.047 0.000 1.123 294 D CA -0.216 53.823 54.000 0.065 0.000 0.869 294 D CB 0.689 41.520 40.800 0.051 0.000 1.032 294 D HN 0.346 nan 8.370 nan 0.000 0.506 295 T N 6.069 120.659 114.554 0.059 0.000 2.814 295 T HA 0.231 4.581 4.350 -0.001 0.000 0.297 295 T C -2.185 172.573 174.700 0.096 0.000 0.956 295 T CA -1.160 60.952 62.100 0.021 0.000 1.123 295 T CB 1.068 69.933 68.868 -0.004 0.000 0.902 295 T HN 0.354 nan 8.240 nan 0.000 0.528 296 P HA -0.026 nan 4.420 nan 0.000 0.263 296 P C 0.738 178.165 177.300 0.212 0.000 1.195 296 P CA -0.005 63.156 63.100 0.101 0.000 0.762 296 P CB 0.687 32.422 31.700 0.059 0.000 0.799 297 D N 2.973 123.503 120.400 0.217 0.000 2.190 297 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 297 D C 1.506 177.989 176.300 0.305 0.000 0.992 297 D CA 1.770 55.952 54.000 0.302 0.000 0.854 297 D CB 0.100 40.996 40.800 0.160 0.000 0.936 297 D HN 0.425 nan 8.370 nan 0.000 0.462 298 S N -0.842 114.968 115.700 0.183 0.000 2.547 298 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 298 S C 1.966 176.633 174.600 0.112 0.000 0.980 298 S CA 0.168 58.444 58.200 0.127 0.000 0.941 298 S CB -0.721 62.522 63.200 0.072 0.000 0.763 298 S HN 0.463 nan 8.310 nan 0.000 0.532 299 Y N 1.548 121.824 120.300 -0.039 0.000 2.242 299 Y HA -0.091 4.459 4.550 -0.001 0.000 0.291 299 Y C 1.638 177.385 175.900 -0.256 0.000 1.137 299 Y CA 1.304 59.289 58.100 -0.191 0.000 1.181 299 Y CB -0.433 37.811 38.460 -0.360 0.000 0.989 299 Y HN 0.253 nan 8.280 nan 0.000 0.527 300 Y N 0.313 120.708 120.300 0.158 0.000 2.395 300 Y HA -0.131 4.418 4.550 -0.001 0.000 0.293 300 Y C 2.128 178.020 175.900 -0.013 0.000 1.123 300 Y CA 1.098 59.226 58.100 0.047 0.000 1.227 300 Y CB -0.472 38.053 38.460 0.110 0.000 1.012 300 Y HN 0.153 nan 8.280 nan 0.000 0.552 301 D N -0.533 119.935 120.400 0.113 0.000 2.149 301 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 301 D C 1.892 178.204 176.300 0.020 0.000 0.990 301 D CA 2.067 56.105 54.000 0.063 0.000 0.839 301 D CB -0.403 40.430 40.800 0.055 0.000 0.948 301 D HN 0.430 nan 8.370 nan 0.000 0.460 302 T N -2.017 112.530 114.554 -0.012 0.000 3.129 302 T HA 0.137 4.487 4.350 -0.001 0.000 0.267 302 T C 1.585 176.317 174.700 0.054 0.000 1.018 302 T CA -0.348 61.759 62.100 0.011 0.000 0.903 302 T CB 0.027 68.899 68.868 0.007 0.000 1.067 302 T HN -0.093 nan 8.240 nan 0.000 0.549 303 L N 2.401 123.575 121.223 -0.081 0.000 2.046 303 L HA 0.255 4.595 4.340 -0.001 0.000 0.208 303 L C 2.492 179.178 176.870 -0.306 0.000 1.077 303 L CA 2.166 56.873 54.840 -0.222 0.000 0.747 303 L CB -1.080 40.771 42.059 -0.346 0.000 0.896 303 L HN 0.424 nan 8.230 nan 0.000 0.432 304 G N -1.189 107.512 108.800 -0.165 0.000 2.448 304 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 304 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 304 G C 1.317 176.141 174.900 -0.126 0.000 1.127 304 G CA 0.746 45.747 45.100 -0.166 0.000 0.766 304 G HN 0.604 nan 8.290 nan 0.000 0.552 305 E N -0.327 119.858 120.200 -0.025 0.000 2.274 305 E HA -0.061 4.289 4.350 -0.001 0.000 0.194 305 E C 2.008 178.678 176.600 0.116 0.000 0.996 305 E CA 0.965 57.395 56.400 0.049 0.000 0.840 305 E CB -0.124 29.631 29.700 0.090 0.000 0.772 305 E HN 0.911 nan 8.360 nan 0.000 0.491 306 W N -1.297 119.943 121.300 -0.100 0.000 2.661 306 W HA 0.349 5.009 4.660 -0.001 0.000 0.288 306 W C 1.023 177.495 176.519 -0.079 0.000 1.014 306 W CA -0.083 57.212 57.345 -0.083 0.000 1.396 306 W CB 0.040 29.446 29.460 -0.090 0.000 0.963 306 W HN -0.190 nan 8.180 nan 0.000 0.584 307 V N 1.658 121.071 119.914 -0.835 0.000 3.621 307 V HA 0.341 4.460 4.120 -0.001 0.000 0.263 307 V C 1.551 177.365 176.094 -0.466 0.000 1.272 307 V CA 1.483 63.297 62.300 -0.809 0.000 1.080 307 V CB -0.120 30.975 31.823 -1.214 0.000 0.816 307 V HN 0.389 nan 8.190 nan 0.000 0.451 308 G N 0.824 109.408 108.800 -0.361 0.000 2.598 308 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 308 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 308 G C -0.505 174.220 174.900 -0.291 0.000 1.302 308 G CA 0.158 45.106 45.100 -0.254 0.000 0.903 308 G HN 0.408 nan 8.290 nan 0.000 0.575 309 D N 0.213 120.463 120.400 -0.250 0.000 2.302 309 D HA 0.662 5.302 4.640 -0.001 0.000 0.248 309 D C 0.582 176.639 176.300 -0.405 0.000 1.094 309 D CA 0.701 54.544 54.000 -0.262 0.000 0.897 309 D CB 1.221 41.917 40.800 -0.173 0.000 1.200 309 D HN 0.488 nan 8.370 nan 0.000 0.429 310 T N 0.228 114.539 114.554 -0.405 0.000 2.916 310 T HA 0.277 4.627 4.350 -0.001 0.000 0.292 310 T C 0.962 175.507 174.700 -0.260 0.000 1.064 310 T CA -0.732 61.039 62.100 -0.548 0.000 1.011 310 T CB 1.424 69.977 68.868 -0.525 0.000 1.152 310 T HN 0.414 nan 8.240 nan 0.000 0.510 311 R N 0.200 120.601 120.500 -0.165 0.000 2.237 311 R HA 0.110 4.450 4.340 -0.001 0.000 0.219 311 R C 0.135 176.394 176.300 -0.068 0.000 1.080 311 R CA 0.839 56.882 56.100 -0.095 0.000 0.995 311 R CB -0.371 29.872 30.300 -0.096 0.000 0.875 311 R HN 0.261 nan 8.270 nan 0.000 0.462 312 V N 3.698 123.571 119.914 -0.068 0.000 2.347 312 V HA 0.339 4.458 4.120 -0.001 0.000 0.280 312 V C -2.120 173.931 176.094 -0.072 0.000 1.021 312 V CA -2.514 59.755 62.300 -0.052 0.000 0.847 312 V CB 1.418 33.228 31.823 -0.023 0.000 0.990 312 V HN 0.181 nan 8.190 nan 0.000 0.444 313 P HA 0.017 nan 4.420 nan 0.000 0.266 313 P C 1.231 178.497 177.300 -0.057 0.000 1.195 313 P CA 0.124 63.185 63.100 -0.066 0.000 0.768 313 P CB 1.025 32.691 31.700 -0.058 0.000 0.838 314 V N -0.340 119.546 119.914 -0.047 0.000 2.546 314 V HA -0.251 3.868 4.120 -0.001 0.000 0.254 314 V C 1.554 177.620 176.094 -0.047 0.000 1.076 314 V CA 2.023 64.318 62.300 -0.009 0.000 1.087 314 V CB -1.353 30.480 31.823 0.016 0.000 0.674 314 V HN 0.314 nan 8.190 nan 0.000 0.470 315 D N 0.888 121.250 120.400 -0.064 0.000 2.178 315 D HA -0.116 4.524 4.640 -0.001 0.000 0.202 315 D C 2.393 178.618 176.300 -0.125 0.000 0.974 315 D CA 2.176 56.123 54.000 -0.090 0.000 0.841 315 D CB -0.210 40.552 40.800 -0.064 0.000 0.953 315 D HN 0.712 nan 8.370 nan 0.000 0.478 316 T N -1.175 113.315 114.554 -0.107 0.000 3.067 316 T HA 0.062 4.411 4.350 -0.001 0.000 0.257 316 T C 2.124 176.739 174.700 -0.142 0.000 1.105 316 T CA 0.106 62.138 62.100 -0.114 0.000 1.104 316 T CB -0.044 68.774 68.868 -0.084 0.000 0.925 316 T HN 0.036 nan 8.240 nan 0.000 0.498 317 L N 0.498 121.640 121.223 -0.135 0.000 2.072 317 L HA 0.130 4.470 4.340 -0.001 0.000 0.205 317 L C 3.114 179.726 176.870 -0.430 0.000 1.079 317 L CA 1.454 56.232 54.840 -0.104 0.000 0.752 317 L CB -0.520 41.601 42.059 0.102 0.000 0.906 317 L HN 0.261 nan 8.230 nan 0.000 0.436 318 R N 0.519 120.573 120.500 -0.742 0.000 2.081 318 R HA -0.215 4.125 4.340 -0.001 0.000 0.235 318 R C 2.179 178.151 176.300 -0.545 0.000 1.131 318 R CA 1.756 57.141 56.100 -1.192 0.000 0.960 318 R CB -0.232 29.649 30.300 -0.698 0.000 0.856 318 R HN 0.358 nan 8.270 nan 0.000 0.436 319 E N 0.163 120.176 120.200 -0.312 0.000 2.077 319 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 319 E C 1.196 177.700 176.600 -0.159 0.000 0.989 319 E CA 0.970 57.260 56.400 -0.184 0.000 0.800 319 E CB 0.163 29.785 29.700 -0.130 0.000 0.746 319 E HN 0.282 nan 8.360 nan 0.000 0.452 320 L N 0.857 121.972 121.223 -0.179 0.000 2.592 320 L HA 0.089 4.428 4.340 -0.001 0.000 0.227 320 L C 0.394 177.169 176.870 -0.159 0.000 1.127 320 L CA 0.563 55.305 54.840 -0.163 0.000 0.884 320 L CB 0.075 42.031 42.059 -0.171 0.000 1.065 320 L HN 0.013 nan 8.230 nan 0.000 0.457 321 K N -0.537 119.784 120.400 -0.132 0.000 3.160 321 K HA -0.187 4.133 4.320 -0.001 0.000 0.280 321 K C 0.123 176.760 176.600 0.061 0.000 1.154 321 K CA 0.590 56.885 56.287 0.014 0.000 0.822 321 K CB -2.483 30.033 32.500 0.026 0.000 1.239 321 K HN 0.285 nan 8.250 nan 0.000 0.489 322 I N 1.418 122.013 120.570 0.041 0.000 2.474 322 I HA 0.136 4.305 4.170 -0.001 0.000 0.287 322 I C 1.251 177.485 176.117 0.194 0.000 1.048 322 I CA -0.527 60.796 61.300 0.039 0.000 1.383 322 I CB 0.486 38.478 38.000 -0.014 0.000 1.412 322 I HN -0.036 nan 8.210 nan 0.000 0.531 323 L N 5.393 126.673 121.223 0.096 0.000 2.365 323 L HA 0.876 5.216 4.340 -0.001 0.000 0.267 323 L C 0.050 177.021 176.870 0.168 0.000 1.033 323 L CA -0.652 54.268 54.840 0.133 0.000 0.802 323 L CB 1.377 43.459 42.059 0.038 0.000 1.267 323 L HN 0.691 nan 8.230 nan 0.000 0.457 324 A N 0.406 123.362 122.820 0.226 0.000 2.556 324 A HA 0.756 5.076 4.320 -0.001 0.000 0.294 324 A C -1.875 175.755 177.584 0.076 0.000 1.091 324 A CA -0.350 51.747 52.037 0.100 0.000 0.704 324 A CB 2.091 21.063 19.000 -0.047 0.000 1.300 324 A HN 0.639 nan 8.150 nan 0.000 0.406 325 D N -0.469 119.950 120.400 0.032 0.000 2.717 325 D HA 0.522 5.161 4.640 -0.001 0.000 0.223 325 D C -0.977 175.341 176.300 0.031 0.000 1.240 325 D CA -0.299 53.734 54.000 0.055 0.000 0.801 325 D CB 1.675 42.597 40.800 0.204 0.000 1.556 325 D HN 0.659 nan 8.370 nan 0.000 0.462 326 R N 1.817 122.327 120.500 0.017 0.000 2.628 326 R HA 0.577 4.917 4.340 -0.001 0.000 0.288 326 R C -1.295 175.060 176.300 0.091 0.000 0.980 326 R CA -0.548 55.581 56.100 0.048 0.000 0.891 326 R CB 1.332 31.603 30.300 -0.049 0.000 1.188 326 R HN 0.545 nan 8.270 nan 0.000 0.450 327 D N 1.392 121.839 120.400 0.078 0.000 2.727 327 D HA 0.054 4.694 4.640 -0.001 0.000 0.264 327 D C 0.272 176.605 176.300 0.054 0.000 1.101 327 D CA -0.656 53.385 54.000 0.068 0.000 1.122 327 D CB 0.412 41.244 40.800 0.054 0.000 1.390 327 D HN 0.654 nan 8.370 nan 0.000 0.606 328 E N -0.861 119.366 120.200 0.045 0.000 2.418 328 E HA -0.077 4.272 4.350 -0.001 0.000 0.197 328 E C 0.245 176.863 176.600 0.029 0.000 1.026 328 E CA 0.788 57.211 56.400 0.038 0.000 0.862 328 E CB -0.221 29.501 29.700 0.037 0.000 0.799 328 E HN 0.353 nan 8.360 nan 0.000 0.518 329 D N 0.371 120.785 120.400 0.024 0.000 2.367 329 D HA 0.149 4.788 4.640 -0.001 0.000 0.207 329 D C 0.942 177.247 176.300 0.008 0.000 1.034 329 D CA 0.881 54.887 54.000 0.010 0.000 0.861 329 D CB 1.164 41.961 40.800 -0.005 0.000 0.943 329 D HN 0.308 nan 8.370 nan 0.000 0.515 330 G N 0.365 109.182 108.800 0.029 0.000 2.403 330 G HA2 0.164 4.123 3.960 -0.001 0.000 0.223 330 G HA3 0.164 4.123 3.960 -0.001 0.000 0.223 330 G C -1.780 173.191 174.900 0.119 0.000 1.287 330 G CA -0.389 44.742 45.100 0.052 0.000 0.982 330 G HN 0.182 nan 8.290 nan 0.000 0.471 331 Y N -0.771 119.532 120.300 0.005 0.000 2.705 331 Y HA 0.906 5.455 4.550 -0.001 0.000 0.332 331 Y C -0.879 175.039 175.900 0.030 0.000 1.157 331 Y CA -1.238 56.857 58.100 -0.008 0.000 1.091 331 Y CB 1.467 39.897 38.460 -0.051 0.000 1.301 331 Y HN 1.391 nan 8.280 nan 0.000 0.488 332 L N -0.111 121.266 121.223 0.257 0.000 2.518 332 L HA 0.753 5.092 4.340 -0.001 0.000 0.257 332 L C -2.186 174.826 176.870 0.236 0.000 0.980 332 L CA -1.360 53.561 54.840 0.136 0.000 0.837 332 L CB 2.085 44.158 42.059 0.023 0.000 1.410 332 L HN 0.756 nan 8.230 nan 0.000 0.410 333 L N 2.274 123.598 121.223 0.169 0.000 2.341 333 L HA 0.817 5.157 4.340 -0.001 0.000 0.278 333 L C -0.632 176.257 176.870 0.032 0.000 1.005 333 L CA -0.393 54.524 54.840 0.128 0.000 0.818 333 L CB 1.896 44.045 42.059 0.150 0.000 1.259 333 L HN 0.940 nan 8.230 nan 0.000 0.418 334 Q N 3.498 123.291 119.800 -0.013 0.000 2.462 334 Q HA 0.827 5.167 4.340 -0.001 0.000 0.285 334 Q C -1.446 174.410 176.000 -0.240 0.000 1.035 334 Q CA -0.903 54.811 55.803 -0.149 0.000 0.799 334 Q CB 3.403 32.043 28.738 -0.164 0.000 1.452 334 Q HN 0.630 nan 8.270 nan 0.000 0.404 335 I N 0.958 121.273 120.570 -0.424 0.000 2.787 335 I HA 0.556 4.726 4.170 -0.001 0.000 0.294 335 I C -1.957 173.929 176.117 -0.385 0.000 1.365 335 I CA -0.861 60.248 61.300 -0.318 0.000 1.029 335 I CB 1.901 39.767 38.000 -0.224 0.000 1.313 335 I HN 0.717 nan 8.210 nan 0.000 0.431 336 F N 4.066 124.150 119.950 0.224 0.000 2.508 336 F HA 0.566 5.093 4.527 -0.001 0.000 0.325 336 F C 0.700 176.709 175.800 0.347 0.000 1.090 336 F CA -0.648 57.517 58.000 0.276 0.000 0.945 336 F CB 2.066 41.116 39.000 0.083 0.000 1.156 336 F HN 0.436 nan 8.300 nan 0.000 0.463 337 T N -0.639 114.213 114.554 0.496 0.000 2.816 337 T HA 0.405 4.755 4.350 -0.001 0.000 0.282 337 T C -0.001 174.819 174.700 0.200 0.000 0.993 337 T CA -1.023 61.186 62.100 0.181 0.000 0.994 337 T CB 0.899 69.894 68.868 0.210 0.000 1.025 337 T HN 0.457 nan 8.240 nan 0.000 0.529 338 K N 1.222 121.678 120.400 0.095 0.000 2.102 338 K HA 0.327 4.646 4.320 -0.001 0.000 0.244 338 K C -2.452 174.264 176.600 0.194 0.000 1.021 338 K CA -1.789 54.546 56.287 0.080 0.000 0.913 338 K CB 0.037 32.562 32.500 0.041 0.000 1.062 338 K HN 0.433 nan 8.250 nan 0.000 0.485 339 P HA -0.100 nan 4.420 nan 0.000 0.266 339 P C 0.525 177.957 177.300 0.220 0.000 1.193 339 P CA 0.096 63.346 63.100 0.251 0.000 0.770 339 P CB 0.383 32.178 31.700 0.159 0.000 0.836 340 V N -0.790 119.286 119.914 0.270 0.000 3.646 340 V HA 0.114 4.234 4.120 -0.001 0.000 0.277 340 V C 0.182 176.266 176.094 -0.018 0.000 1.274 340 V CA 0.869 63.266 62.300 0.162 0.000 1.164 340 V CB -1.088 30.913 31.823 0.297 0.000 0.926 340 V HN 0.395 nan 8.190 nan 0.000 0.442 341 Q N -0.671 119.152 119.800 0.039 0.000 3.022 341 Q HA 0.498 4.838 4.340 -0.001 0.000 0.313 341 Q C 0.199 176.197 176.000 -0.004 0.000 1.018 341 Q CA -0.406 55.396 55.803 -0.001 0.000 0.799 341 Q CB 0.756 29.524 28.738 0.049 0.000 1.498 341 Q HN 0.085 nan 8.270 nan 0.000 0.494 342 D N -0.104 120.285 120.400 -0.019 0.000 2.305 342 D HA 0.033 4.672 4.640 -0.001 0.000 0.206 342 D C -0.250 176.011 176.300 -0.066 0.000 0.974 342 D CA 0.447 54.423 54.000 -0.039 0.000 0.871 342 D CB 0.462 41.238 40.800 -0.040 0.000 0.947 342 D HN 0.216 nan 8.370 nan 0.000 0.516 343 R N 2.145 122.624 120.500 -0.035 0.000 2.438 343 R HA 0.150 4.489 4.340 -0.001 0.000 0.287 343 R C -2.136 174.129 176.300 -0.059 0.000 1.077 343 R CA -1.238 54.823 56.100 -0.065 0.000 1.034 343 R CB 0.411 30.740 30.300 0.049 0.000 0.993 343 R HN -0.046 nan 8.270 nan 0.000 0.459 344 P HA -0.015 nan 4.420 nan 0.000 0.230 344 P C -0.039 177.326 177.300 0.108 0.000 1.791 344 P CA 0.193 63.262 63.100 -0.052 0.000 1.020 344 P CB 0.288 31.883 31.700 -0.175 0.000 1.977 345 T N -0.941 113.710 114.554 0.162 0.000 3.166 345 T HA 0.152 4.501 4.350 -0.001 0.000 0.182 345 T C 0.812 175.760 174.700 0.413 0.000 0.810 345 T CA 0.073 62.295 62.100 0.204 0.000 1.441 345 T CB -0.608 68.304 68.868 0.074 0.000 2.201 345 T HN 0.079 nan 8.240 nan 0.000 0.414 346 V N 3.076 123.168 119.914 0.297 0.000 2.649 346 V HA 0.693 4.812 4.120 -0.001 0.000 0.292 346 V C -0.677 175.557 176.094 0.234 0.000 1.055 346 V CA -1.098 61.303 62.300 0.168 0.000 1.023 346 V CB -0.045 31.815 31.823 0.062 0.000 0.992 346 V HN 0.703 nan 8.190 nan 0.000 0.480 347 F N 3.439 123.409 119.950 0.033 0.000 2.726 347 F HA 0.891 5.417 4.527 -0.001 0.000 0.324 347 F C -1.437 174.324 175.800 -0.064 0.000 1.140 347 F CA -1.563 56.514 58.000 0.128 0.000 0.964 347 F CB 1.115 40.230 39.000 0.193 0.000 1.399 347 F HN 0.479 nan 8.300 nan 0.000 0.491 348 F N -0.056 120.262 119.950 0.614 0.000 2.631 348 F HA 0.598 5.124 4.527 -0.001 0.000 0.328 348 F C -0.534 175.572 175.800 0.510 0.000 1.067 348 F CA -0.842 57.455 58.000 0.495 0.000 0.969 348 F CB 2.137 41.479 39.000 0.569 0.000 1.332 348 F HN 0.670 nan 8.300 nan 0.000 0.490 349 E N 1.547 122.063 120.200 0.527 0.000 2.292 349 E HA 0.473 4.822 4.350 -0.001 0.000 0.272 349 E C -1.858 174.806 176.600 0.107 0.000 0.881 349 E CA -0.618 55.910 56.400 0.212 0.000 0.754 349 E CB 1.723 31.519 29.700 0.160 0.000 1.201 349 E HN 0.390 nan 8.360 nan 0.000 0.425 350 I N 5.474 126.043 120.570 -0.002 0.000 2.354 350 I HA 0.455 4.625 4.170 -0.001 0.000 0.292 350 I C -0.062 176.020 176.117 -0.058 0.000 0.989 350 I CA -0.716 60.581 61.300 -0.004 0.000 1.188 350 I CB 1.131 39.147 38.000 0.026 0.000 1.342 350 I HN 0.638 nan 8.210 nan 0.000 0.457 351 I N 5.609 126.166 120.570 -0.021 0.000 2.533 351 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 351 I C -0.723 175.379 176.117 -0.025 0.000 1.056 351 I CA -0.414 60.874 61.300 -0.020 0.000 1.057 351 I CB 2.262 40.279 38.000 0.027 0.000 1.240 351 I HN 0.652 nan 8.210 nan 0.000 0.423 352 E N 7.907 128.083 120.200 -0.040 0.000 2.141 352 E HA 0.399 4.749 4.350 -0.001 0.000 0.259 352 E C -1.061 175.428 176.600 -0.186 0.000 0.883 352 E CA -0.716 55.624 56.400 -0.100 0.000 0.744 352 E CB 1.024 30.700 29.700 -0.040 0.000 1.150 352 E HN 0.552 nan 8.360 nan 0.000 0.420 353 R N 2.583 122.919 120.500 -0.274 0.000 2.410 353 R HA 0.304 4.643 4.340 -0.001 0.000 0.288 353 R C -0.557 175.381 176.300 -0.602 0.000 1.051 353 R CA -0.344 55.564 56.100 -0.320 0.000 1.021 353 R CB 0.797 30.966 30.300 -0.217 0.000 1.032 353 R HN 0.559 nan 8.270 nan 0.000 0.481 354 H N 0.492 119.314 119.070 -0.413 0.000 2.514 354 H HA 0.214 4.770 4.556 -0.001 0.000 0.226 354 H C 0.693 175.768 175.328 -0.422 0.000 1.421 354 H CA 0.510 56.234 56.048 -0.540 0.000 1.394 354 H CB 1.342 30.416 29.762 -1.145 0.000 1.701 354 H HN 1.033 nan 8.280 nan 0.000 0.515 355 G N 0.392 109.088 108.800 -0.172 0.000 2.420 355 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.221 355 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.221 355 G C 0.664 175.507 174.900 -0.094 0.000 1.117 355 G CA 0.141 45.178 45.100 -0.106 0.000 0.657 355 G HN 0.587 nan 8.290 nan 0.000 0.512 356 S N 0.269 115.906 115.700 -0.106 0.000 2.560 356 S HA 0.558 5.028 4.470 -0.001 0.000 0.284 356 S C 1.138 175.661 174.600 -0.129 0.000 1.327 356 S CA 0.748 58.900 58.200 -0.080 0.000 1.055 356 S CB 0.613 63.785 63.200 -0.047 0.000 0.868 356 S HN 0.359 nan 8.310 nan 0.000 0.506 357 M N 3.998 123.520 119.600 -0.130 0.000 2.412 357 M HA 0.285 4.765 4.480 -0.001 0.000 0.315 357 M C 0.841 176.943 176.300 -0.329 0.000 1.092 357 M CA -0.227 54.957 55.300 -0.194 0.000 0.974 357 M CB 0.384 32.925 32.600 -0.099 0.000 1.437 357 M HN 0.771 nan 8.290 nan 0.000 0.524 358 G N -0.731 107.900 108.800 -0.282 0.000 2.525 358 G HA2 0.390 4.350 3.960 -0.001 0.000 0.287 358 G HA3 0.390 4.350 3.960 -0.001 0.000 0.287 358 G C -0.344 174.177 174.900 -0.632 0.000 1.350 358 G CA -0.351 44.590 45.100 -0.264 0.000 1.039 358 G HN 0.326 nan 8.290 nan 0.000 0.513 359 F N -0.686 119.301 119.950 0.061 0.000 2.772 359 F HA 0.396 4.923 4.527 -0.001 0.000 0.316 359 F C 1.514 177.420 175.800 0.177 0.000 1.114 359 F CA 0.156 58.210 58.000 0.091 0.000 1.191 359 F CB 1.076 40.090 39.000 0.024 0.000 1.065 359 F HN 0.781 nan 8.300 nan 0.000 0.534 360 G N 1.004 109.948 108.800 0.240 0.000 2.134 360 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.209 360 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.209 360 G C 1.281 176.257 174.900 0.127 0.000 0.993 360 G CA 0.405 45.622 45.100 0.196 0.000 0.669 360 G HN 0.387 nan 8.290 nan 0.000 0.519 361 K N 0.408 120.944 120.400 0.226 0.000 2.173 361 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 361 K C 2.472 179.215 176.600 0.238 0.000 1.046 361 K CA 2.295 58.769 56.287 0.312 0.000 0.929 361 K CB -0.729 31.920 32.500 0.249 0.000 0.720 361 K HN 0.601 nan 8.250 nan 0.000 0.453 362 G N 0.588 109.494 108.800 0.178 0.000 2.509 362 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 362 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 362 G C 1.181 176.082 174.900 0.002 0.000 1.124 362 G CA 0.318 45.494 45.100 0.127 0.000 0.776 362 G HN 0.328 nan 8.290 nan 0.000 0.547 363 N N 0.118 118.846 118.700 0.046 0.000 2.409 363 N HA 0.010 4.749 4.740 -0.001 0.000 0.179 363 N C 1.686 177.120 175.510 -0.127 0.000 1.032 363 N CA 0.275 53.327 53.050 0.003 0.000 0.898 363 N CB -0.232 38.265 38.487 0.017 0.000 0.971 363 N HN 0.385 nan 8.380 nan 0.000 0.441 364 F N 1.704 121.663 119.950 0.015 0.000 2.102 364 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 364 F C 2.552 178.291 175.800 -0.102 0.000 1.105 364 F CA 1.176 59.182 58.000 0.011 0.000 1.239 364 F CB -0.052 38.982 39.000 0.057 0.000 0.991 364 F HN -0.012 nan 8.300 nan 0.000 0.474 365 K N 0.612 120.892 120.400 -0.200 0.000 2.031 365 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 365 K C 2.268 178.622 176.600 -0.409 0.000 1.049 365 K CA 1.081 56.904 56.287 -0.774 0.000 0.939 365 K CB -0.321 31.571 32.500 -1.014 0.000 0.717 365 K HN 0.170 nan 8.250 nan 0.000 0.438 366 A N 1.560 124.154 122.820 -0.376 0.000 1.883 366 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 366 A C 2.136 179.724 177.584 0.007 0.000 1.186 366 A CA 1.493 53.337 52.037 -0.321 0.000 0.624 366 A CB -0.695 18.075 19.000 -0.383 0.000 0.822 366 A HN 0.342 nan 8.150 nan 0.000 0.444 367 L N -2.311 118.959 121.223 0.079 0.000 2.109 367 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 367 L C 2.464 179.389 176.870 0.092 0.000 1.086 367 L CA 1.338 56.230 54.840 0.086 0.000 0.760 367 L CB -0.511 41.551 42.059 0.005 0.000 0.910 367 L HN 0.533 nan 8.230 nan 0.000 0.437 368 F N 1.319 121.261 119.950 -0.013 0.000 2.051 368 F HA -0.240 4.286 4.527 -0.001 0.000 0.296 368 F C 2.466 178.274 175.800 0.014 0.000 1.122 368 F CA 1.802 59.826 58.000 0.040 0.000 1.201 368 F CB -0.063 39.018 39.000 0.135 0.000 0.978 368 F HN 0.013 nan 8.300 nan 0.000 0.472 369 E N 0.211 120.555 120.200 0.240 0.000 2.153 369 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 369 E C 2.253 178.850 176.600 -0.005 0.000 0.988 369 E CA 0.828 57.294 56.400 0.110 0.000 0.811 369 E CB -0.360 29.361 29.700 0.035 0.000 0.746 369 E HN 0.546 nan 8.360 nan 0.000 0.466 370 A N 1.050 123.872 122.820 0.003 0.000 1.930 370 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 370 A C 2.122 179.700 177.584 -0.010 0.000 1.175 370 A CA 0.822 52.873 52.037 0.023 0.000 0.627 370 A CB -0.346 18.725 19.000 0.118 0.000 0.815 370 A HN 0.119 nan 8.150 nan 0.000 0.443 371 I N -0.302 120.230 120.570 -0.064 0.000 2.286 371 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 371 I C 3.018 179.055 176.117 -0.134 0.000 1.104 371 I CA 1.264 62.503 61.300 -0.101 0.000 1.397 371 I CB -0.616 37.294 38.000 -0.150 0.000 1.072 371 I HN 0.519 nan 8.210 nan 0.000 0.417 372 E N 2.148 122.225 120.200 -0.205 0.000 2.209 372 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 372 E C 2.085 178.641 176.600 -0.073 0.000 0.993 372 E CA 1.746 58.044 56.400 -0.171 0.000 0.819 372 E CB -0.856 28.739 29.700 -0.175 0.000 0.745 372 E HN 0.718 nan 8.360 nan 0.000 0.477 373 R N -0.772 119.701 120.500 -0.045 0.000 2.290 373 R HA 0.208 4.548 4.340 -0.001 0.000 0.197 373 R C 1.788 178.082 176.300 -0.009 0.000 0.913 373 R CA 0.505 56.595 56.100 -0.017 0.000 1.040 373 R CB 0.315 30.612 30.300 -0.004 0.000 0.992 373 R HN 0.197 nan 8.270 nan 0.000 0.500 374 E N 1.979 122.171 120.200 -0.013 0.000 2.152 374 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 374 E C 1.399 177.993 176.600 -0.010 0.000 0.983 374 E CA 0.978 57.377 56.400 -0.001 0.000 0.818 374 E CB 0.098 29.798 29.700 0.001 0.000 0.758 374 E HN 0.527 nan 8.360 nan 0.000 0.467 375 Q N -0.263 119.522 119.800 -0.026 0.000 2.515 375 Q HA -0.048 4.291 4.340 -0.001 0.000 0.214 375 Q C 1.623 177.614 176.000 -0.016 0.000 0.971 375 Q CA 1.015 56.803 55.803 -0.026 0.000 0.952 375 Q CB 0.194 28.905 28.738 -0.045 0.000 0.999 375 Q HN 0.345 nan 8.270 nan 0.000 0.524 376 E N 0.626 120.819 120.200 -0.010 0.000 2.434 376 E HA 0.115 4.465 4.350 -0.001 0.000 0.207 376 E C 1.020 177.620 176.600 0.000 0.000 0.929 376 E CA 0.769 57.167 56.400 -0.004 0.000 1.001 376 E CB 0.078 29.776 29.700 -0.002 0.000 1.016 376 E HN 0.341 nan 8.360 nan 0.000 0.502 377 K N 0.000 120.401 120.400 0.002 0.000 2.780 377 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 377 K CA 0.000 56.290 56.287 0.006 0.000 0.838 377 K CB 0.000 32.506 32.500 0.010 0.000 1.064 377 K HN 0.000 nan 8.250 nan 0.000 0.543