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 2dy2_1_A DATA FIRST_RESID 44 DATA SEQUENCE LPRVKHTLVP PPFAHAHEQV AASGPVINEF EMRIIEKEVQ LDEDAYLQAM DATA SEQUENCE TFDGSIPGPL MIVHEGDYVE LTLINPPENT MPHNIDFHAA TGALGGGGLT DATA SEQUENCE LINPGEKVVL RFKATRAGAF VYHCAPGGPM IPWHVVSGMA GCIMVLPRDG DATA SEQUENCE LKDHEGKPVR YDTVYYIGES DHYIPKDEDG TYMRFSDPSE GYEDMVAVMD DATA SEQUENCE TLIPSHIVFN GAVGALTGEG ALKAKVGDNV LFVHSQPNRD SRPHLIGGHG DATA SEQUENCE DLVWETGKFH NAPERDLETW FIRGGSAGAA LYKFLQPGVY AYVNHNLIEA DATA SEQUENCE VHKGATAHVL VEGEWDNDLM EQVVAPVGL 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.836 176.870 -0.057 0.000 1.165 44 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 44 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 45 P HA 0.359 nan 4.420 nan 0.000 0.271 45 P C -1.221 176.042 177.300 -0.061 0.000 1.216 45 P CA -0.289 62.782 63.100 -0.048 0.000 0.776 45 P CB 0.492 32.170 31.700 -0.036 0.000 0.881 46 R N 0.930 121.382 120.500 -0.080 0.000 2.589 46 R HA 0.669 5.015 4.340 0.010 0.000 0.293 46 R C -1.219 174.997 176.300 -0.139 0.000 0.963 46 R CA -1.018 55.019 56.100 -0.105 0.000 0.905 46 R CB 1.912 32.146 30.300 -0.110 0.000 1.144 46 R HN 0.203 nan 8.270 nan 0.000 0.459 47 V N 2.921 122.714 119.914 -0.201 0.000 2.525 47 V HA 0.253 4.379 4.120 0.010 0.000 0.299 47 V C -0.060 175.732 176.094 -0.504 0.000 1.034 47 V CA -0.903 61.203 62.300 -0.323 0.000 0.863 47 V CB 1.841 33.464 31.823 -0.333 0.000 0.999 47 V HN 0.595 nan 8.190 nan 0.000 0.423 48 K N 3.536 123.673 120.400 -0.439 0.000 2.154 48 K HA 0.412 4.738 4.320 0.010 0.000 0.264 48 K C -0.994 175.230 176.600 -0.627 0.000 1.008 48 K CA -0.472 55.561 56.287 -0.423 0.000 0.937 48 K CB 0.614 32.976 32.500 -0.230 0.000 1.002 48 K HN 0.738 nan 8.250 nan 0.000 0.469 49 H N 1.146 120.010 119.070 -0.343 0.000 2.600 49 H HA 0.234 4.795 4.556 0.008 0.000 0.357 49 H C -0.785 174.444 175.328 -0.165 0.000 1.106 49 H CA -0.521 55.322 56.048 -0.341 0.000 1.193 49 H CB 2.120 31.483 29.762 -0.664 0.000 1.594 49 H HN 0.500 nan 8.280 nan 0.000 0.526 50 T N 4.333 118.909 114.554 0.036 0.000 2.749 50 T HA 0.334 4.690 4.350 0.010 0.000 0.287 50 T C 0.886 175.663 174.700 0.128 0.000 0.970 50 T CA -0.691 61.454 62.100 0.076 0.000 0.980 50 T CB 0.639 69.547 68.868 0.067 0.000 0.924 50 T HN 0.208 nan 8.240 nan 0.000 0.456 51 L N 3.195 124.516 121.223 0.162 0.000 2.397 51 L HA 0.483 4.829 4.340 0.010 0.000 0.271 51 L C -0.094 176.911 176.870 0.225 0.000 1.148 51 L CA -0.729 54.250 54.840 0.231 0.000 0.825 51 L CB 0.785 42.979 42.059 0.225 0.000 1.117 51 L HN 0.329 nan 8.230 nan 0.000 0.456 52 V N 3.077 123.155 119.914 0.274 0.000 2.459 52 V HA 0.366 4.491 4.120 0.010 0.000 0.295 52 V C -2.115 174.131 176.094 0.253 0.000 1.029 52 V CA -1.831 60.616 62.300 0.245 0.000 0.874 52 V CB 1.514 33.498 31.823 0.268 0.000 0.985 52 V HN 0.621 nan 8.190 nan 0.000 0.438 53 P HA 0.224 nan 4.420 nan 0.000 0.269 53 P C -2.570 174.888 177.300 0.262 0.000 1.215 53 P CA -1.087 62.147 63.100 0.224 0.000 0.780 53 P CB -0.101 31.711 31.700 0.186 0.000 0.898 54 P HA 0.119 nan 4.420 nan 0.000 0.272 54 P C -2.140 175.139 177.300 -0.034 0.000 1.230 54 P CA -1.454 61.712 63.100 0.110 0.000 0.788 54 P CB -0.218 31.516 31.700 0.056 0.000 0.949 55 P HA 0.164 nan 4.420 nan 0.000 0.257 55 P C -0.162 176.994 177.300 -0.240 0.000 1.281 55 P CA 0.190 63.100 63.100 -0.316 0.000 0.826 55 P CB -0.066 31.359 31.700 -0.459 0.000 1.237 56 F N 1.191 121.247 119.950 0.178 0.000 2.362 56 F HA 0.603 5.135 4.527 0.008 0.000 0.311 56 F C 1.044 176.914 175.800 0.115 0.000 1.161 56 F CA -1.016 57.072 58.000 0.146 0.000 1.085 56 F CB 0.267 39.345 39.000 0.129 0.000 1.311 56 F HN -0.183 nan 8.300 nan 0.000 0.524 57 A N -0.595 122.395 122.820 0.283 0.000 2.422 57 A HA 0.588 4.914 4.320 0.010 0.000 0.302 57 A C -1.189 176.483 177.584 0.146 0.000 1.041 57 A CA -0.898 51.206 52.037 0.111 0.000 0.708 57 A CB 0.149 19.152 19.000 0.005 0.000 1.257 57 A HN 0.898 nan 8.150 nan 0.000 0.414 58 H N 0.773 119.963 119.070 0.201 0.000 2.822 58 H HA 0.591 5.157 4.556 0.017 0.000 0.373 58 H C 0.527 176.033 175.328 0.297 0.000 1.223 58 H CA 0.032 56.211 56.048 0.218 0.000 1.436 58 H CB 0.495 30.387 29.762 0.217 0.000 1.439 58 H HN 0.855 nan 8.280 nan 0.000 0.618 59 A N 2.407 125.451 122.820 0.372 0.000 2.445 59 A HA 0.353 4.679 4.320 0.010 0.000 0.242 59 A C -0.090 177.703 177.584 0.349 0.000 1.075 59 A CA 0.265 52.443 52.037 0.236 0.000 0.777 59 A CB -0.312 18.770 19.000 0.136 0.000 1.013 59 A HN 1.056 nan 8.150 nan 0.000 0.493 60 H N -0.459 118.687 119.070 0.127 0.000 2.967 60 H HA 0.487 5.048 4.556 0.008 0.000 0.318 60 H C -1.510 173.880 175.328 0.103 0.000 1.375 60 H CA -0.869 55.265 56.048 0.144 0.000 1.132 60 H CB 0.546 30.346 29.762 0.064 0.000 1.848 60 H HN 0.616 nan 8.280 nan 0.000 0.524 61 E N 0.515 120.841 120.200 0.209 0.000 2.222 61 E HA 0.166 4.522 4.350 0.010 0.000 0.267 61 E C 0.310 177.073 176.600 0.272 0.000 0.963 61 E CA -0.788 55.679 56.400 0.112 0.000 0.837 61 E CB 2.977 32.727 29.700 0.083 0.000 1.183 61 E HN 0.590 nan 8.360 nan 0.000 0.403 62 Q N 0.272 120.132 119.800 0.099 0.000 1.984 62 Q HA 0.008 4.354 4.340 0.010 0.000 0.196 62 Q C 0.846 176.991 176.000 0.241 0.000 0.975 62 Q CA 0.647 56.511 55.803 0.100 0.000 0.827 62 Q CB 0.247 28.887 28.738 -0.163 0.000 0.894 62 Q HN 0.382 nan 8.270 nan 0.000 0.438 63 V N 0.817 120.777 119.914 0.077 0.000 2.583 63 V HA 0.460 4.586 4.120 0.010 0.000 0.287 63 V C -0.565 175.455 176.094 -0.123 0.000 1.051 63 V CA -0.558 61.754 62.300 0.020 0.000 1.010 63 V CB 0.852 32.664 31.823 -0.019 0.000 0.988 63 V HN 0.313 nan 8.190 nan 0.000 0.478 64 A N 5.728 128.315 122.820 -0.389 0.000 2.545 64 A HA 0.539 4.865 4.320 0.010 0.000 0.253 64 A C 1.470 178.912 177.584 -0.237 0.000 1.074 64 A CA 0.498 52.173 52.037 -0.604 0.000 0.760 64 A CB 0.088 18.736 19.000 -0.586 0.000 1.005 64 A HN 1.905 nan 8.150 nan 0.000 0.506 65 A N 3.333 126.055 122.820 -0.162 0.000 1.834 65 A HA 0.065 4.391 4.320 0.010 0.000 0.216 65 A C 1.953 179.491 177.584 -0.077 0.000 1.203 65 A CA 2.075 54.061 52.037 -0.085 0.000 0.621 65 A CB -1.100 17.870 19.000 -0.049 0.000 0.841 65 A HN 1.645 nan 8.150 nan 0.000 0.446 66 S N -1.515 114.141 115.700 -0.072 0.000 2.566 66 S HA 0.591 5.067 4.470 0.010 0.000 0.277 66 S C 0.761 175.330 174.600 -0.053 0.000 1.150 66 S CA -0.150 58.020 58.200 -0.050 0.000 1.032 66 S CB 0.340 63.520 63.200 -0.032 0.000 1.157 66 S HN 0.938 nan 8.310 nan 0.000 0.507 67 G N -0.200 108.584 108.800 -0.026 0.000 2.532 67 G HA2 0.586 4.552 3.960 0.010 0.000 0.291 67 G HA3 0.586 4.552 3.960 0.010 0.000 0.291 67 G C -2.950 171.957 174.900 0.011 0.000 1.349 67 G CA -1.916 43.178 45.100 -0.009 0.000 1.038 67 G HN 0.585 nan 8.290 nan 0.000 0.518 68 P HA 0.217 nan 4.420 nan 0.000 0.264 68 P C 0.031 177.382 177.300 0.086 0.000 1.193 68 P CA -0.042 63.105 63.100 0.077 0.000 0.763 68 P CB 1.003 32.769 31.700 0.109 0.000 0.810 69 V N 1.806 121.779 119.914 0.098 0.000 3.158 69 V HA 0.600 4.726 4.120 0.010 0.000 0.315 69 V C -0.531 175.625 176.094 0.103 0.000 1.148 69 V CA -1.160 61.182 62.300 0.069 0.000 1.042 69 V CB 1.959 33.801 31.823 0.033 0.000 1.101 69 V HN 0.201 nan 8.190 nan 0.000 0.448 70 I N 2.919 123.504 120.570 0.025 0.000 2.312 70 I HA 0.384 4.560 4.170 0.010 0.000 0.290 70 I C 0.018 176.103 176.117 -0.055 0.000 1.008 70 I CA -0.230 61.073 61.300 0.004 0.000 1.226 70 I CB 0.777 38.728 38.000 -0.082 0.000 1.371 70 I HN 0.607 nan 8.210 nan 0.000 0.468 71 N N 7.345 126.021 118.700 -0.041 0.000 2.422 71 N HA 0.188 4.934 4.740 0.010 0.000 0.264 71 N C -0.632 174.714 175.510 -0.273 0.000 1.063 71 N CA -0.226 52.746 53.050 -0.130 0.000 0.959 71 N CB 1.179 39.675 38.487 0.016 0.000 1.087 71 N HN 0.584 nan 8.380 nan 0.000 0.483 72 E N 2.436 122.394 120.200 -0.402 0.000 2.133 72 E HA 0.364 4.719 4.350 0.010 0.000 0.274 72 E C -0.830 175.492 176.600 -0.462 0.000 0.930 72 E CA -0.346 55.869 56.400 -0.309 0.000 0.770 72 E CB 1.038 30.610 29.700 -0.214 0.000 1.104 72 E HN 0.357 nan 8.360 nan 0.000 0.403 73 F N 1.085 121.037 119.950 0.005 0.000 2.579 73 F HA 0.406 4.937 4.527 0.006 0.000 0.324 73 F C 0.332 176.137 175.800 0.009 0.000 1.058 73 F CA -0.923 57.084 58.000 0.011 0.000 0.944 73 F CB 1.903 40.902 39.000 -0.001 0.000 1.245 73 F HN 0.307 nan 8.300 nan 0.000 0.477 74 E N 2.635 122.962 120.200 0.212 0.000 2.292 74 E HA 0.592 4.947 4.350 0.010 0.000 0.272 74 E C -1.710 174.976 176.600 0.143 0.000 0.881 74 E CA -0.609 55.875 56.400 0.141 0.000 0.754 74 E CB 1.997 31.750 29.700 0.088 0.000 1.201 74 E HN 0.698 nan 8.360 nan 0.000 0.425 75 M N 2.533 122.211 119.600 0.130 0.000 2.619 75 M HA 0.481 4.967 4.480 0.010 0.000 0.297 75 M C -0.642 175.733 176.300 0.125 0.000 1.229 75 M CA -0.836 54.547 55.300 0.139 0.000 0.860 75 M CB 2.885 35.584 32.600 0.165 0.000 1.741 75 M HN 0.327 nan 8.290 nan 0.000 0.462 76 R N 1.504 122.070 120.500 0.111 0.000 2.439 76 R HA 0.618 4.964 4.340 0.010 0.000 0.310 76 R C -1.493 174.823 176.300 0.026 0.000 0.955 76 R CA -0.544 55.596 56.100 0.066 0.000 0.853 76 R CB 1.295 31.627 30.300 0.053 0.000 1.171 76 R HN 0.650 nan 8.270 nan 0.000 0.449 77 I N 5.266 125.811 120.570 -0.041 0.000 2.496 77 I HA 0.132 4.307 4.170 0.010 0.000 0.285 77 I C -0.288 175.732 176.117 -0.162 0.000 1.080 77 I CA 0.204 61.383 61.300 -0.200 0.000 1.404 77 I CB 0.855 38.638 38.000 -0.361 0.000 1.403 77 I HN 0.476 nan 8.210 nan 0.000 0.539 78 I N 6.522 126.983 120.570 -0.181 0.000 2.439 78 I HA 0.224 4.400 4.170 0.010 0.000 0.285 78 I C -0.470 175.561 176.117 -0.144 0.000 1.021 78 I CA -0.245 60.986 61.300 -0.115 0.000 1.091 78 I CB 1.519 39.487 38.000 -0.053 0.000 1.242 78 I HN 0.490 nan 8.210 nan 0.000 0.439 79 E N 7.682 127.815 120.200 -0.111 0.000 2.081 79 E HA 0.517 4.873 4.350 0.010 0.000 0.281 79 E C -0.776 175.792 176.600 -0.054 0.000 0.986 79 E CA -0.688 55.654 56.400 -0.097 0.000 0.796 79 E CB 0.998 30.663 29.700 -0.058 0.000 1.085 79 E HN 0.486 nan 8.360 nan 0.000 0.398 80 K N 1.479 121.846 120.400 -0.056 0.000 2.555 80 K HA 0.380 4.705 4.320 0.010 0.000 0.279 80 K C -0.972 175.618 176.600 -0.017 0.000 0.986 80 K CA -1.029 55.243 56.287 -0.025 0.000 0.880 80 K CB 1.802 34.291 32.500 -0.019 0.000 1.474 80 K HN 0.254 nan 8.250 nan 0.000 0.433 81 E N 1.868 122.075 120.200 0.011 0.000 2.227 81 E HA 0.267 4.623 4.350 0.010 0.000 0.282 81 E C -0.696 175.934 176.600 0.050 0.000 1.015 81 E CA -0.858 55.565 56.400 0.038 0.000 0.823 81 E CB 1.415 31.148 29.700 0.055 0.000 1.081 81 E HN 0.490 nan 8.360 nan 0.000 0.396 82 V N 1.455 121.388 119.914 0.032 0.000 2.815 82 V HA 0.444 4.570 4.120 0.010 0.000 0.314 82 V C -0.484 175.601 176.094 -0.015 0.000 1.064 82 V CA -1.041 61.257 62.300 -0.003 0.000 0.952 82 V CB 1.634 33.411 31.823 -0.076 0.000 1.020 82 V HN 0.777 nan 8.190 nan 0.000 0.439 83 Q N 1.597 121.343 119.800 -0.091 0.000 2.279 83 Q HA 0.517 4.863 4.340 0.010 0.000 0.256 83 Q C 0.025 175.812 176.000 -0.355 0.000 0.937 83 Q CA -0.399 55.184 55.803 -0.367 0.000 0.933 83 Q CB 1.554 30.085 28.738 -0.345 0.000 1.189 83 Q HN 0.910 nan 8.270 nan 0.000 0.417 84 L N 2.229 123.167 121.223 -0.475 0.000 2.408 84 L HA 0.332 4.678 4.340 0.010 0.000 0.215 84 L C 0.307 176.972 176.870 -0.343 0.000 1.081 84 L CA 0.235 54.823 54.840 -0.420 0.000 0.840 84 L CB 0.359 42.049 42.059 -0.614 0.000 1.002 84 L HN 0.635 nan 8.230 nan 0.000 0.468 85 D N -2.148 118.021 120.400 -0.384 0.000 2.665 85 D HA 0.083 4.729 4.640 0.010 0.000 0.287 85 D C 0.347 176.509 176.300 -0.230 0.000 1.266 85 D CA -0.487 53.376 54.000 -0.229 0.000 0.830 85 D CB 1.372 42.102 40.800 -0.116 0.000 1.356 85 D HN -0.136 nan 8.370 nan 0.000 0.437 86 E N -0.148 119.982 120.200 -0.116 0.000 2.149 86 E HA -0.230 4.125 4.350 0.010 0.000 0.215 86 E C -0.261 176.305 176.600 -0.057 0.000 1.055 86 E CA 2.004 58.363 56.400 -0.067 0.000 0.870 86 E CB 0.073 29.761 29.700 -0.020 0.000 0.764 86 E HN 0.276 nan 8.360 nan 0.000 0.463 87 D N -1.481 118.904 120.400 -0.025 0.000 2.772 87 D HA 0.501 5.146 4.640 0.010 0.000 0.326 87 D C -1.758 174.578 176.300 0.061 0.000 1.207 87 D CA 0.286 54.320 54.000 0.056 0.000 0.777 87 D CB 0.925 41.806 40.800 0.134 0.000 1.169 87 D HN 0.176 nan 8.370 nan 0.000 0.506 88 A N 1.243 123.908 122.820 -0.259 0.000 2.456 88 A HA 0.608 4.934 4.320 0.010 0.000 0.288 88 A C -1.648 175.574 177.584 -0.604 0.000 1.042 88 A CA -0.597 51.232 52.037 -0.346 0.000 0.738 88 A CB 0.681 19.327 19.000 -0.590 0.000 1.266 88 A HN 0.140 nan 8.150 nan 0.000 0.407 89 Y N 0.748 120.934 120.300 -0.191 0.000 2.562 89 Y HA 0.773 5.328 4.550 0.008 0.000 0.343 89 Y C -0.271 175.550 175.900 -0.133 0.000 1.025 89 Y CA -1.080 56.933 58.100 -0.145 0.000 1.082 89 Y CB 2.315 40.738 38.460 -0.063 0.000 1.264 89 Y HN 0.728 nan 8.280 nan 0.000 0.478 90 L N 1.731 122.964 121.223 0.018 0.000 2.410 90 L HA 0.491 4.837 4.340 0.010 0.000 0.270 90 L C -1.012 175.869 176.870 0.018 0.000 0.983 90 L CA -0.805 54.016 54.840 -0.031 0.000 0.822 90 L CB 1.997 43.914 42.059 -0.238 0.000 1.285 90 L HN 0.491 nan 8.230 nan 0.000 0.409 91 Q N 4.052 123.896 119.800 0.073 0.000 2.780 91 Q HA 0.356 4.701 4.340 0.010 0.000 0.234 91 Q C 0.045 176.000 176.000 -0.074 0.000 1.355 91 Q CA 0.227 56.054 55.803 0.040 0.000 0.919 91 Q CB 0.265 29.063 28.738 0.101 0.000 1.645 91 Q HN 0.741 nan 8.270 nan 0.000 0.568 92 A N 2.750 125.511 122.820 -0.099 0.000 2.346 92 A HA 0.600 4.925 4.320 0.010 0.000 0.252 92 A C 0.121 177.590 177.584 -0.191 0.000 1.089 92 A CA -0.088 51.856 52.037 -0.155 0.000 0.797 92 A CB 0.565 19.485 19.000 -0.133 0.000 1.047 92 A HN 0.660 nan 8.150 nan 0.000 0.494 93 M N 1.577 121.036 119.600 -0.234 0.000 2.213 93 M HA 0.366 4.852 4.480 0.010 0.000 0.286 93 M C -0.432 175.699 176.300 -0.282 0.000 1.008 93 M CA -0.323 54.804 55.300 -0.288 0.000 0.937 93 M CB 2.358 34.729 32.600 -0.381 0.000 1.600 93 M HN 0.860 nan 8.290 nan 0.000 0.450 94 T N -0.827 113.552 114.554 -0.292 0.000 2.924 94 T HA 0.759 5.115 4.350 0.010 0.000 0.291 94 T C -0.833 173.673 174.700 -0.323 0.000 1.045 94 T CA -0.637 61.337 62.100 -0.210 0.000 1.015 94 T CB 1.309 70.138 68.868 -0.065 0.000 1.103 94 T HN 0.313 nan 8.240 nan 0.000 0.496 95 F N 1.589 121.550 119.950 0.018 0.000 2.391 95 F HA 0.395 4.924 4.527 0.004 0.000 0.359 95 F C 0.833 176.670 175.800 0.062 0.000 1.122 95 F CA -0.234 57.797 58.000 0.051 0.000 1.120 95 F CB 0.549 39.647 39.000 0.164 0.000 1.142 95 F HN 0.716 nan 8.300 nan 0.000 0.483 96 D N 2.644 123.153 120.400 0.181 0.000 2.945 96 D HA -0.187 4.459 4.640 0.010 0.000 0.225 96 D C 1.399 177.757 176.300 0.095 0.000 1.158 96 D CA 1.602 55.683 54.000 0.136 0.000 0.805 96 D CB -1.092 39.811 40.800 0.171 0.000 1.098 96 D HN 1.004 nan 8.370 nan 0.000 0.426 97 G N -1.294 107.537 108.800 0.052 0.000 2.245 97 G HA2 -0.312 3.654 3.960 0.010 0.000 0.264 97 G HA3 -0.312 3.654 3.960 0.010 0.000 0.264 97 G C 0.330 175.255 174.900 0.041 0.000 0.985 97 G CA 1.207 46.326 45.100 0.032 0.000 0.625 97 G HN 1.384 nan 8.290 nan 0.000 0.536 98 S N -0.445 115.301 115.700 0.077 0.000 2.537 98 S HA 0.802 5.277 4.470 0.010 0.000 0.301 98 S C -0.353 174.293 174.600 0.076 0.000 1.092 98 S CA -0.940 57.304 58.200 0.073 0.000 1.048 98 S CB 2.390 65.649 63.200 0.098 0.000 1.053 98 S HN 0.577 nan 8.310 nan 0.000 0.501 99 I N 3.582 124.175 120.570 0.039 0.000 2.354 99 I HA 0.381 4.557 4.170 0.010 0.000 0.286 99 I C -2.217 173.896 176.117 -0.006 0.000 1.007 99 I CA -2.392 58.930 61.300 0.037 0.000 1.167 99 I CB 1.980 39.997 38.000 0.028 0.000 1.320 99 I HN 0.507 nan 8.210 nan 0.000 0.458 100 P HA 0.166 nan 4.420 nan 0.000 0.276 100 P C 0.206 177.586 177.300 0.132 0.000 1.261 100 P CA -0.204 62.915 63.100 0.032 0.000 0.800 100 P CB 0.672 32.353 31.700 -0.032 0.000 1.066 101 G N 0.949 109.863 108.800 0.190 0.000 2.630 101 G HA2 0.207 4.173 3.960 0.010 0.000 0.236 101 G HA3 0.207 4.173 3.960 0.010 0.000 0.236 101 G C -2.211 172.859 174.900 0.283 0.000 1.248 101 G CA -0.685 44.590 45.100 0.291 0.000 0.844 101 G HN 0.420 nan 8.290 nan 0.000 0.588 102 P HA 0.086 nan 4.420 nan 0.000 0.271 102 P C -0.259 177.144 177.300 0.172 0.000 1.233 102 P CA -0.576 62.679 63.100 0.258 0.000 0.789 102 P CB 0.933 32.768 31.700 0.226 0.000 0.951 103 L N 2.189 123.453 121.223 0.069 0.000 2.319 103 L HA 0.254 4.600 4.340 0.010 0.000 0.280 103 L C 0.124 176.955 176.870 -0.066 0.000 1.099 103 L CA 0.217 54.949 54.840 -0.180 0.000 0.828 103 L CB -0.261 41.608 42.059 -0.317 0.000 1.150 103 L HN 0.264 nan 8.230 nan 0.000 0.442 104 M N 6.472 125.988 119.600 -0.140 0.000 2.300 104 M HA 0.480 4.966 4.480 0.010 0.000 0.348 104 M C -0.799 175.415 176.300 -0.144 0.000 1.151 104 M CA -0.176 54.986 55.300 -0.230 0.000 1.046 104 M CB 1.456 33.577 32.600 -0.797 0.000 1.647 104 M HN 0.424 nan 8.290 nan 0.000 0.451 105 I N 3.251 123.821 120.570 -0.000 0.000 2.509 105 I HA 0.737 4.912 4.170 0.010 0.000 0.293 105 I C -0.339 175.811 176.117 0.055 0.000 1.020 105 I CA -0.967 60.253 61.300 -0.133 0.000 1.088 105 I CB 1.901 39.627 38.000 -0.457 0.000 1.267 105 I HN 0.602 nan 8.210 nan 0.000 0.430 106 V N 1.913 121.812 119.914 -0.025 0.000 3.112 106 V HA 0.610 4.735 4.120 0.010 0.000 0.310 106 V C -1.472 174.532 176.094 -0.151 0.000 1.364 106 V CA -0.711 61.614 62.300 0.041 0.000 1.058 106 V CB 2.210 34.100 31.823 0.113 0.000 1.079 106 V HN 0.721 nan 8.190 nan 0.000 0.463 107 H N -0.088 119.027 119.070 0.075 0.000 2.569 107 H HA 0.566 5.127 4.556 0.008 0.000 0.357 107 H C -0.277 175.077 175.328 0.044 0.000 1.153 107 H CA -0.158 55.927 56.048 0.061 0.000 1.193 107 H CB 1.614 31.412 29.762 0.059 0.000 1.602 107 H HN 0.940 nan 8.280 nan 0.000 0.523 108 E N 1.192 121.491 120.200 0.165 0.000 2.558 108 E HA 0.046 4.402 4.350 0.010 0.000 0.255 108 E C 0.640 177.288 176.600 0.081 0.000 0.968 108 E CA 1.204 57.673 56.400 0.115 0.000 0.939 108 E CB 0.025 29.820 29.700 0.159 0.000 0.921 108 E HN 0.954 nan 8.360 nan 0.000 0.477 109 G N 4.113 112.912 108.800 -0.001 0.000 2.279 109 G HA2 -0.230 3.735 3.960 0.010 0.000 0.223 109 G HA3 -0.230 3.735 3.960 0.010 0.000 0.223 109 G C 0.141 174.959 174.900 -0.136 0.000 1.015 109 G CA 0.117 45.183 45.100 -0.055 0.000 0.621 109 G HN 0.639 nan 8.290 nan 0.000 0.506 110 D N -0.110 120.251 120.400 -0.064 0.000 2.349 110 D HA 0.522 5.167 4.640 0.010 0.000 0.239 110 D C 0.255 176.376 176.300 -0.298 0.000 1.315 110 D CA 0.477 54.451 54.000 -0.043 0.000 0.937 110 D CB 0.158 40.988 40.800 0.050 0.000 1.133 110 D HN 0.293 nan 8.370 nan 0.000 0.489 111 Y N -1.448 118.791 120.300 -0.102 0.000 2.562 111 Y HA 0.513 5.068 4.550 0.008 0.000 0.343 111 Y C -0.140 175.576 175.900 -0.308 0.000 1.025 111 Y CA -0.968 57.001 58.100 -0.218 0.000 1.082 111 Y CB 1.689 40.050 38.460 -0.166 0.000 1.264 111 Y HN -0.094 nan 8.280 nan 0.000 0.478 112 V N 1.672 121.316 119.914 -0.450 0.000 2.483 112 V HA 0.350 4.476 4.120 0.010 0.000 0.297 112 V C -0.820 175.034 176.094 -0.400 0.000 1.027 112 V CA -0.983 61.014 62.300 -0.505 0.000 0.855 112 V CB 1.567 32.764 31.823 -1.042 0.000 0.995 112 V HN 0.740 nan 8.190 nan 0.000 0.424 113 E N 3.940 124.049 120.200 -0.152 0.000 2.145 113 E HA 0.582 4.937 4.350 0.010 0.000 0.262 113 E C -1.567 175.034 176.600 0.002 0.000 0.883 113 E CA -0.679 55.667 56.400 -0.090 0.000 0.748 113 E CB 1.840 31.494 29.700 -0.078 0.000 1.140 113 E HN 0.599 nan 8.360 nan 0.000 0.417 114 L N 3.583 124.826 121.223 0.033 0.000 2.341 114 L HA 0.486 4.831 4.340 0.010 0.000 0.278 114 L C -0.867 176.060 176.870 0.095 0.000 1.005 114 L CA -0.146 54.763 54.840 0.114 0.000 0.818 114 L CB 2.066 44.224 42.059 0.165 0.000 1.259 114 L HN 0.323 nan 8.230 nan 0.000 0.418 115 T N 6.271 120.880 114.554 0.092 0.000 2.728 115 T HA 0.485 4.841 4.350 0.010 0.000 0.296 115 T C -0.566 174.194 174.700 0.101 0.000 0.940 115 T CA -0.053 62.094 62.100 0.079 0.000 1.013 115 T CB 0.569 69.472 68.868 0.058 0.000 0.912 115 T HN 0.488 nan 8.240 nan 0.000 0.484 116 L N 5.311 126.599 121.223 0.108 0.000 2.329 116 L HA 0.744 5.090 4.340 0.010 0.000 0.279 116 L C -1.204 175.729 176.870 0.104 0.000 1.014 116 L CA -0.545 54.370 54.840 0.126 0.000 0.814 116 L CB 0.936 43.092 42.059 0.161 0.000 1.257 116 L HN 0.609 nan 8.230 nan 0.000 0.424 117 I N 4.231 124.858 120.570 0.095 0.000 2.533 117 I HA 0.400 4.576 4.170 0.010 0.000 0.290 117 I C -0.883 175.269 176.117 0.059 0.000 1.056 117 I CA -0.570 60.773 61.300 0.071 0.000 1.057 117 I CB 2.039 40.075 38.000 0.059 0.000 1.240 117 I HN 0.555 nan 8.210 nan 0.000 0.423 118 N N 7.733 126.470 118.700 0.062 0.000 2.696 118 N HA 0.388 5.133 4.740 0.010 0.000 0.246 118 N C -2.741 172.802 175.510 0.055 0.000 1.057 118 N CA -2.212 50.877 53.050 0.065 0.000 0.867 118 N CB 1.353 39.914 38.487 0.124 0.000 1.141 118 N HN 0.130 nan 8.380 nan 0.000 0.517 119 P HA 0.099 nan 4.420 nan 0.000 0.264 119 P C -1.967 175.355 177.300 0.037 0.000 1.183 119 P CA -0.785 62.333 63.100 0.031 0.000 0.763 119 P CB 0.454 32.166 31.700 0.020 0.000 0.807 120 P HA -0.196 nan 4.420 nan 0.000 0.220 120 P C 1.389 178.707 177.300 0.031 0.000 1.144 120 P CA 1.433 64.553 63.100 0.032 0.000 0.800 120 P CB -0.194 31.521 31.700 0.026 0.000 0.772 121 E N -1.270 118.947 120.200 0.027 0.000 2.347 121 E HA -0.080 4.275 4.350 0.010 0.000 0.196 121 E C 0.191 176.810 176.600 0.031 0.000 1.008 121 E CA 0.590 57.005 56.400 0.025 0.000 0.852 121 E CB -0.893 28.818 29.700 0.019 0.000 0.783 121 E HN 0.226 nan 8.360 nan 0.000 0.505 122 N N 1.958 120.682 118.700 0.041 0.000 2.518 122 N HA -0.003 4.742 4.740 0.010 0.000 0.266 122 N C 0.893 176.444 175.510 0.069 0.000 1.196 122 N CA 0.795 53.883 53.050 0.064 0.000 0.947 122 N CB 1.444 39.992 38.487 0.103 0.000 1.098 122 N HN 0.252 nan 8.380 nan 0.000 0.450 123 T N -2.065 112.529 114.554 0.067 0.000 3.081 123 T HA 0.174 4.530 4.350 0.010 0.000 0.255 123 T C 0.743 175.464 174.700 0.034 0.000 1.113 123 T CA 0.387 62.517 62.100 0.049 0.000 1.082 123 T CB 0.213 69.111 68.868 0.050 0.000 0.939 123 T HN 0.235 nan 8.240 nan 0.000 0.506 124 M N 1.674 121.287 119.600 0.021 0.000 2.598 124 M HA 0.575 5.061 4.480 0.010 0.000 0.317 124 M C -2.977 173.168 176.300 -0.258 0.000 1.179 124 M CA -3.228 51.998 55.300 -0.124 0.000 0.936 124 M CB 1.460 33.908 32.600 -0.255 0.000 1.713 124 M HN -0.201 nan 8.290 nan 0.000 0.460 125 P HA 0.339 nan 4.420 nan 0.000 0.274 125 P C -0.984 176.045 177.300 -0.451 0.000 1.237 125 P CA 0.120 63.100 63.100 -0.200 0.000 0.793 125 P CB 0.632 32.278 31.700 -0.090 0.000 0.977 126 H N 0.020 119.116 119.070 0.043 0.000 3.017 126 H HA 0.385 4.948 4.556 0.011 0.000 0.346 126 H C -0.231 175.118 175.328 0.036 0.000 1.286 126 H CA -0.408 55.657 56.048 0.030 0.000 1.120 126 H CB 2.103 31.875 29.762 0.017 0.000 1.860 126 H HN 0.529 nan 8.280 nan 0.000 0.542 127 N N 0.573 119.387 118.700 0.192 0.000 3.506 127 N HA 0.456 5.202 4.740 0.010 0.000 0.331 127 N C -1.339 174.311 175.510 0.234 0.000 1.631 127 N CA -0.707 52.444 53.050 0.169 0.000 0.786 127 N CB 1.892 40.434 38.487 0.092 0.000 2.023 127 N HN 0.602 nan 8.380 nan 0.000 0.621 128 I N -0.342 120.315 120.570 0.144 0.000 2.571 128 I HA 0.298 4.474 4.170 0.010 0.000 0.289 128 I C -1.879 174.200 176.117 -0.062 0.000 1.115 128 I CA -0.464 60.856 61.300 0.034 0.000 1.045 128 I CB 1.743 39.702 38.000 -0.068 0.000 1.238 128 I HN 0.575 nan 8.210 nan 0.000 0.424 129 D N 7.465 127.727 120.400 -0.230 0.000 2.381 129 D HA 0.311 4.957 4.640 0.010 0.000 0.235 129 D C -1.424 174.696 176.300 -0.300 0.000 1.068 129 D CA -0.049 53.822 54.000 -0.215 0.000 0.832 129 D CB 0.751 41.365 40.800 -0.311 0.000 1.101 129 D HN 0.185 nan 8.370 nan 0.000 0.515 130 F N 2.746 122.570 119.950 -0.211 0.000 2.411 130 F HA 0.246 4.776 4.527 0.005 0.000 0.355 130 F C 1.861 177.569 175.800 -0.153 0.000 1.117 130 F CA -0.449 57.408 58.000 -0.238 0.000 1.139 130 F CB 1.121 39.791 39.000 -0.551 0.000 1.120 130 F HN 0.520 nan 8.300 nan 0.000 0.493 131 H N 1.956 121.038 119.070 0.020 0.000 2.521 131 H HA -0.082 4.480 4.556 0.011 0.000 0.286 131 H C 1.930 177.173 175.328 -0.141 0.000 1.034 131 H CA 0.474 56.558 56.048 0.060 0.000 1.278 131 H CB 0.397 30.313 29.762 0.257 0.000 1.386 131 H HN 0.781 nan 8.280 nan 0.000 0.567 132 A N 1.193 123.826 122.820 -0.311 0.000 2.067 132 A HA 0.174 4.499 4.320 0.010 0.000 0.219 132 A C 1.471 178.612 177.584 -0.740 0.000 1.158 132 A CA 0.685 52.106 52.037 -1.027 0.000 0.661 132 A CB -0.120 18.486 19.000 -0.656 0.000 0.801 132 A HN 0.337 nan 8.150 nan 0.000 0.452 133 A N -0.859 121.525 122.820 -0.728 0.000 2.282 133 A HA 0.615 4.941 4.320 0.010 0.000 0.319 133 A C 0.002 177.389 177.584 -0.327 0.000 1.121 133 A CA -0.178 51.394 52.037 -0.775 0.000 0.836 133 A CB 0.450 18.751 19.000 -1.165 0.000 1.146 133 A HN 0.180 nan 8.150 nan 0.000 0.494 134 T N 0.514 114.954 114.554 -0.190 0.000 2.792 134 T HA 0.694 5.050 4.350 0.010 0.000 0.280 134 T C 0.073 174.743 174.700 -0.049 0.000 0.990 134 T CA 0.509 62.556 62.100 -0.088 0.000 0.960 134 T CB 1.093 69.935 68.868 -0.044 0.000 0.939 134 T HN 2.191 nan 8.240 nan 0.000 0.439 135 G N 1.607 110.386 108.800 -0.034 0.000 2.617 135 G HA2 0.409 4.375 3.960 0.010 0.000 0.686 135 G HA3 0.409 4.375 3.960 0.010 0.000 0.686 135 G C 0.188 175.085 174.900 -0.005 0.000 1.214 135 G CA -0.301 44.794 45.100 -0.009 0.000 0.796 135 G HN 1.834 nan 8.290 nan 0.000 0.654 136 A N 0.166 122.991 122.820 0.007 0.000 2.745 136 A HA 0.113 4.439 4.320 0.010 0.000 0.296 136 A C 1.365 178.957 177.584 0.013 0.000 1.500 136 A CA 1.565 53.611 52.037 0.015 0.000 0.766 136 A CB -1.935 17.080 19.000 0.025 0.000 1.030 136 A HN 2.594 nan 8.150 nan 0.000 0.489 137 L N -3.917 117.311 121.223 0.008 0.000 3.548 137 L HA -0.220 4.126 4.340 0.010 0.000 0.443 137 L C 1.501 178.373 176.870 0.003 0.000 1.286 137 L CA 0.679 55.526 54.840 0.011 0.000 0.863 137 L CB -2.095 39.977 42.059 0.021 0.000 1.734 137 L HN 2.330 nan 8.230 nan 0.000 0.873 138 G N -0.974 107.816 108.800 -0.016 0.000 2.233 138 G HA2 0.016 3.982 3.960 0.010 0.000 0.270 138 G HA3 0.016 3.982 3.960 0.010 0.000 0.270 138 G C 1.215 176.105 174.900 -0.018 0.000 1.011 138 G CA 0.937 46.011 45.100 -0.043 0.000 0.762 138 G HN 2.009 nan 8.290 nan 0.000 0.511 139 G N -2.260 106.547 108.800 0.013 0.000 2.179 139 G HA2 0.097 4.063 3.960 0.010 0.000 0.220 139 G HA3 0.097 4.063 3.960 0.010 0.000 0.220 139 G C 1.817 176.761 174.900 0.072 0.000 0.990 139 G CA 1.055 46.197 45.100 0.069 0.000 0.646 139 G HN 1.834 nan 8.290 nan 0.000 0.517 140 G N 0.670 109.493 108.800 0.040 0.000 2.422 140 G HA2 0.246 4.212 3.960 0.010 0.000 0.218 140 G HA3 0.246 4.212 3.960 0.010 0.000 0.218 140 G C 1.605 176.529 174.900 0.041 0.000 1.140 140 G CA 1.554 46.675 45.100 0.035 0.000 0.775 140 G HN 1.455 nan 8.290 nan 0.000 0.545 141 G N -0.101 108.721 108.800 0.036 0.000 2.920 141 G HA2 0.220 4.185 3.960 0.010 0.000 0.208 141 G HA3 0.220 4.185 3.960 0.010 0.000 0.208 141 G C 1.239 176.162 174.900 0.038 0.000 1.159 141 G CA 0.054 45.173 45.100 0.033 0.000 0.784 141 G HN 0.431 nan 8.290 nan 0.000 0.535 142 L N 0.206 121.459 121.223 0.051 0.000 2.966 142 L HA 0.198 4.544 4.340 0.010 0.000 0.262 142 L C 1.591 178.501 176.870 0.067 0.000 1.165 142 L CA 0.676 55.550 54.840 0.056 0.000 0.978 142 L CB 0.771 42.866 42.059 0.061 0.000 1.337 142 L HN 0.216 nan 8.230 nan 0.000 0.563 143 T N -2.973 111.626 114.554 0.075 0.000 3.288 143 T HA 0.236 4.592 4.350 0.010 0.000 0.293 143 T C 0.017 174.769 174.700 0.086 0.000 1.008 143 T CA -0.255 61.900 62.100 0.092 0.000 0.929 143 T CB 0.152 69.094 68.868 0.124 0.000 1.152 143 T HN -0.061 nan 8.240 nan 0.000 0.517 144 L N 3.863 125.124 121.223 0.062 0.000 2.407 144 L HA 0.508 4.854 4.340 0.010 0.000 0.282 144 L C -0.191 176.709 176.870 0.051 0.000 1.110 144 L CA -0.653 54.217 54.840 0.051 0.000 0.863 144 L CB -0.288 41.787 42.059 0.026 0.000 1.207 144 L HN 0.438 nan 8.230 nan 0.000 0.454 145 I N 1.591 122.201 120.570 0.068 0.000 2.530 145 I HA 0.572 4.748 4.170 0.010 0.000 0.297 145 I C -0.277 175.877 176.117 0.062 0.000 1.011 145 I CA -0.922 60.418 61.300 0.066 0.000 1.107 145 I CB 1.592 39.642 38.000 0.083 0.000 1.285 145 I HN 0.356 nan 8.210 nan 0.000 0.436 146 N N 4.414 123.142 118.700 0.046 0.000 2.434 146 N HA 0.362 5.108 4.740 0.010 0.000 0.266 146 N C -2.543 173.001 175.510 0.057 0.000 1.223 146 N CA -1.491 51.582 53.050 0.039 0.000 0.972 146 N CB 0.425 38.926 38.487 0.024 0.000 1.207 146 N HN 0.411 nan 8.380 nan 0.000 0.525 147 P HA 0.035 nan 4.420 nan 0.000 0.253 147 P C 0.435 177.762 177.300 0.045 0.000 1.170 147 P CA 0.960 64.096 63.100 0.059 0.000 0.806 147 P CB -0.279 31.450 31.700 0.047 0.000 0.775 148 G N 2.022 110.850 108.800 0.047 0.000 2.148 148 G HA2 -0.136 3.829 3.960 0.010 0.000 0.157 148 G HA3 -0.136 3.829 3.960 0.010 0.000 0.157 148 G C -0.234 174.688 174.900 0.037 0.000 1.012 148 G CA -0.533 44.589 45.100 0.037 0.000 0.677 148 G HN 0.491 nan 8.290 nan 0.000 0.506 149 E N -0.398 119.830 120.200 0.045 0.000 2.410 149 E HA 0.709 5.065 4.350 0.010 0.000 0.269 149 E C -0.230 176.401 176.600 0.052 0.000 0.937 149 E CA -1.098 55.328 56.400 0.045 0.000 0.793 149 E CB 1.882 31.608 29.700 0.044 0.000 1.314 149 E HN 0.410 nan 8.360 nan 0.000 0.447 150 K N -0.902 119.528 120.400 0.049 0.000 2.495 150 K HA 0.802 5.127 4.320 0.010 0.000 0.268 150 K C -1.502 175.131 176.600 0.056 0.000 1.008 150 K CA -0.904 55.417 56.287 0.056 0.000 0.882 150 K CB 2.422 34.952 32.500 0.049 0.000 1.443 150 K HN 0.280 nan 8.250 nan 0.000 0.447 151 V N 0.622 120.576 119.914 0.065 0.000 3.012 151 V HA 0.510 4.635 4.120 0.010 0.000 0.307 151 V C -1.894 174.240 176.094 0.067 0.000 1.166 151 V CA -0.668 61.670 62.300 0.064 0.000 0.974 151 V CB 2.382 34.250 31.823 0.075 0.000 1.040 151 V HN 0.630 nan 8.190 nan 0.000 0.428 152 V N 6.453 126.400 119.914 0.055 0.000 2.407 152 V HA 0.545 4.671 4.120 0.010 0.000 0.291 152 V C -0.497 175.630 176.094 0.054 0.000 1.018 152 V CA -0.513 61.817 62.300 0.050 0.000 0.842 152 V CB 1.374 33.213 31.823 0.027 0.000 0.996 152 V HN 0.743 nan 8.190 nan 0.000 0.426 153 L N 5.779 127.045 121.223 0.072 0.000 2.329 153 L HA 0.703 5.049 4.340 0.010 0.000 0.279 153 L C -0.214 176.681 176.870 0.041 0.000 1.014 153 L CA -0.115 54.775 54.840 0.084 0.000 0.814 153 L CB 1.442 43.589 42.059 0.147 0.000 1.257 153 L HN 0.694 nan 8.230 nan 0.000 0.424 154 R N 4.405 124.929 120.500 0.039 0.000 2.562 154 R HA 0.675 5.021 4.340 0.010 0.000 0.298 154 R C -1.759 174.589 176.300 0.079 0.000 0.961 154 R CA -0.528 55.561 56.100 -0.018 0.000 0.881 154 R CB 1.299 31.590 30.300 -0.014 0.000 1.159 154 R HN 0.671 nan 8.270 nan 0.000 0.450 155 F N 0.241 120.169 119.950 -0.038 0.000 2.643 155 F HA 0.520 5.053 4.527 0.011 0.000 0.314 155 F C -1.408 174.355 175.800 -0.062 0.000 1.096 155 F CA -1.287 56.681 58.000 -0.053 0.000 0.953 155 F CB 1.252 40.155 39.000 -0.161 0.000 1.345 155 F HN 0.318 nan 8.300 nan 0.000 0.468 156 K N 1.632 122.085 120.400 0.089 0.000 2.211 156 K HA 0.723 5.049 4.320 0.010 0.000 0.275 156 K C -0.499 176.076 176.600 -0.042 0.000 1.024 156 K CA -0.734 55.372 56.287 -0.301 0.000 0.887 156 K CB 1.481 33.738 32.500 -0.406 0.000 1.084 156 K HN 0.945 nan 8.250 nan 0.000 0.463 157 A N 3.816 126.541 122.820 -0.158 0.000 3.037 157 A HA 0.069 4.394 4.320 0.010 0.000 0.272 157 A C 0.967 178.511 177.584 -0.067 0.000 1.723 157 A CA -0.298 51.720 52.037 -0.031 0.000 1.413 157 A CB -0.814 18.162 19.000 -0.040 0.000 1.112 157 A HN 0.915 nan 8.150 nan 0.000 0.606 158 T N -1.172 113.345 114.554 -0.060 0.000 3.072 158 T HA 0.028 4.384 4.350 0.010 0.000 0.266 158 T C 0.746 175.465 174.700 0.033 0.000 1.127 158 T CA 0.729 62.812 62.100 -0.028 0.000 1.107 158 T CB -0.140 68.715 68.868 -0.022 0.000 0.910 158 T HN 0.596 nan 8.240 nan 0.000 0.513 159 R N 0.777 121.296 120.500 0.032 0.000 2.502 159 R HA 0.681 5.026 4.340 0.010 0.000 0.300 159 R C -0.950 175.488 176.300 0.229 0.000 0.984 159 R CA -0.728 55.457 56.100 0.141 0.000 0.882 159 R CB 1.870 32.273 30.300 0.172 0.000 1.180 159 R HN 0.221 nan 8.270 nan 0.000 0.444 160 A N 1.938 124.865 122.820 0.179 0.000 2.450 160 A HA 0.705 5.031 4.320 0.010 0.000 0.255 160 A C 0.450 178.007 177.584 -0.044 0.000 1.096 160 A CA 0.564 52.648 52.037 0.079 0.000 0.778 160 A CB 0.529 19.389 19.000 -0.233 0.000 1.031 160 A HN 0.913 nan 8.150 nan 0.000 0.494 161 G N -0.467 108.237 108.800 -0.161 0.000 2.361 161 G HA2 0.592 4.558 3.960 0.010 0.000 0.305 161 G HA3 0.592 4.558 3.960 0.010 0.000 0.305 161 G C -0.544 174.005 174.900 -0.585 0.000 1.367 161 G CA -0.130 44.355 45.100 -1.024 0.000 0.951 161 G HN 1.881 nan 8.290 nan 0.000 0.615 162 A N -0.546 121.803 122.820 -0.784 0.000 2.327 162 A HA 0.901 5.226 4.320 0.010 0.000 0.283 162 A C -0.971 176.347 177.584 -0.443 0.000 1.127 162 A CA -0.114 51.725 52.037 -0.329 0.000 0.810 162 A CB 0.318 19.182 19.000 -0.227 0.000 1.066 162 A HN 1.143 nan 8.150 nan 0.000 0.492 163 F N 0.722 120.611 119.950 -0.101 0.000 2.601 163 F HA 0.426 4.958 4.527 0.009 0.000 0.309 163 F C 0.067 175.809 175.800 -0.097 0.000 1.089 163 F CA -0.671 57.306 58.000 -0.037 0.000 0.940 163 F CB 2.135 41.153 39.000 0.029 0.000 1.273 163 F HN 0.353 nan 8.300 nan 0.000 0.450 164 V N 2.760 122.686 119.914 0.020 0.000 2.686 164 V HA 0.149 4.274 4.120 0.010 0.000 0.295 164 V C -0.808 175.089 176.094 -0.328 0.000 1.055 164 V CA -0.326 61.822 62.300 -0.252 0.000 1.050 164 V CB 0.761 32.374 31.823 -0.349 0.000 0.984 164 V HN 0.608 nan 8.190 nan 0.000 0.482 165 Y N 3.103 123.180 120.300 -0.371 0.000 2.446 165 Y HA 0.864 5.421 4.550 0.012 0.000 0.345 165 Y C -0.479 175.181 175.900 -0.401 0.000 0.984 165 Y CA -1.435 56.302 58.100 -0.606 0.000 1.058 165 Y CB 1.204 39.006 38.460 -1.097 0.000 1.220 165 Y HN 0.869 nan 8.280 nan 0.000 0.455 166 H N 0.476 119.456 119.070 -0.149 0.000 2.990 166 H HA 0.567 5.129 4.556 0.010 0.000 0.336 166 H C -1.536 173.939 175.328 0.244 0.000 1.306 166 H CA -1.518 54.578 56.048 0.081 0.000 1.118 166 H CB 0.979 30.766 29.762 0.041 0.000 1.856 166 H HN 1.073 nan 8.280 nan 0.000 0.538 167 C N 1.690 121.317 119.300 0.545 0.000 2.463 167 C HA 0.824 5.289 4.460 0.010 0.000 0.380 167 C C 0.535 175.699 174.990 0.290 0.000 1.264 167 C CA 0.519 59.776 59.018 0.397 0.000 2.161 167 C CB -0.869 27.082 27.740 0.351 0.000 2.515 167 C HN 0.920 nan 8.230 nan 0.000 0.565 168 A N 6.698 129.593 122.820 0.125 0.000 3.409 168 A HA 0.502 4.828 4.320 0.010 0.000 0.282 168 A C -2.051 175.534 177.584 0.001 0.000 1.064 168 A CA -0.598 51.503 52.037 0.107 0.000 0.889 168 A CB 0.230 19.297 19.000 0.112 0.000 1.251 168 A HN 0.682 nan 8.150 nan 0.000 0.538 169 P HA 0.173 nan 4.420 nan 0.000 0.230 169 P C 0.765 178.024 177.300 -0.068 0.000 1.158 169 P CA 1.738 64.746 63.100 -0.154 0.000 0.769 169 P CB 0.267 31.739 31.700 -0.380 0.000 0.807 170 G N -2.174 106.611 108.800 -0.024 0.000 2.841 170 G HA2 0.362 4.328 3.960 0.010 0.000 0.684 170 G HA3 0.362 4.328 3.960 0.010 0.000 0.684 170 G C 0.176 175.088 174.900 0.020 0.000 1.273 170 G CA -0.434 44.669 45.100 0.006 0.000 0.811 170 G HN 0.417 nan 8.290 nan 0.000 0.631 171 G N 2.363 111.184 108.800 0.035 0.000 2.614 171 G HA2 -0.106 3.860 3.960 0.010 0.000 0.303 171 G HA3 -0.106 3.860 3.960 0.010 0.000 0.303 171 G C -0.512 174.432 174.900 0.074 0.000 1.270 171 G CA 1.134 46.261 45.100 0.045 0.000 0.988 171 G HN 1.292 nan 8.290 nan 0.000 0.551 172 P HA 0.046 nan 4.420 nan 0.000 0.230 172 P C 2.076 179.513 177.300 0.227 0.000 1.158 172 P CA 1.381 64.566 63.100 0.141 0.000 0.769 172 P CB 0.015 31.798 31.700 0.137 0.000 0.807 173 M N -1.640 118.068 119.600 0.179 0.000 2.374 173 M HA -0.050 4.436 4.480 0.010 0.000 0.264 173 M C 1.886 178.335 176.300 0.248 0.000 1.067 173 M CA 1.143 56.607 55.300 0.274 0.000 1.103 173 M CB -1.171 31.457 32.600 0.047 0.000 1.402 173 M HN 0.051 nan 8.290 nan 0.000 0.444 174 I N 0.984 121.655 120.570 0.168 0.000 2.090 174 I HA -0.215 3.961 4.170 0.010 0.000 0.236 174 I C -0.322 175.927 176.117 0.220 0.000 1.064 174 I CA 1.531 62.934 61.300 0.171 0.000 1.324 174 I CB -2.149 35.939 38.000 0.146 0.000 1.044 174 I HN 0.135 nan 8.210 nan 0.000 0.399 175 P HA -0.230 nan 4.420 nan 0.000 0.216 175 P C 1.365 178.836 177.300 0.285 0.000 1.150 175 P CA 1.718 64.928 63.100 0.184 0.000 0.837 175 P CB -0.244 31.535 31.700 0.131 0.000 0.786 176 W N 1.001 122.418 121.300 0.194 0.000 2.379 176 W HA -0.119 4.548 4.660 0.012 0.000 0.307 176 W C 2.572 179.233 176.519 0.237 0.000 1.200 176 W CA 1.531 59.016 57.345 0.233 0.000 1.297 176 W CB -1.334 28.330 29.460 0.340 0.000 1.140 176 W HN 0.052 nan 8.180 nan 0.000 0.507 177 H N -0.993 118.072 119.070 -0.008 0.000 2.352 177 H HA -0.164 4.397 4.556 0.008 0.000 0.299 177 H C 2.174 177.478 175.328 -0.041 0.000 1.097 177 H CA 2.013 57.964 56.048 -0.160 0.000 1.311 177 H CB -0.457 29.304 29.762 -0.001 0.000 1.377 177 H HN 0.035 nan 8.280 nan 0.000 0.504 178 V N 1.191 121.220 119.914 0.193 0.000 2.358 178 V HA -0.178 3.947 4.120 0.010 0.000 0.246 178 V C 2.621 178.790 176.094 0.125 0.000 1.047 178 V CA 1.601 63.985 62.300 0.140 0.000 1.035 178 V CB -0.333 31.526 31.823 0.060 0.000 0.658 178 V HN 0.383 nan 8.190 nan 0.000 0.452 179 V N -2.663 117.346 119.914 0.158 0.000 3.592 179 V HA 0.110 4.235 4.120 0.010 0.000 0.272 179 V C 1.468 177.742 176.094 0.300 0.000 1.228 179 V CA 1.404 63.858 62.300 0.256 0.000 1.173 179 V CB -0.181 31.860 31.823 0.363 0.000 0.873 179 V HN 0.420 nan 8.190 nan 0.000 0.476 180 S N 0.437 116.178 115.700 0.069 0.000 2.539 180 S HA 0.557 5.033 4.470 0.010 0.000 0.221 180 S C 1.498 176.065 174.600 -0.055 0.000 0.987 180 S CA 0.567 58.717 58.200 -0.083 0.000 0.929 180 S CB 0.757 63.714 63.200 -0.405 0.000 0.832 180 S HN 1.225 nan 8.310 nan 0.000 0.492 181 G N 1.577 110.426 108.800 0.081 0.000 2.192 181 G HA2 -0.179 3.787 3.960 0.010 0.000 0.193 181 G HA3 -0.179 3.787 3.960 0.010 0.000 0.193 181 G C 0.148 175.104 174.900 0.093 0.000 0.999 181 G CA -0.537 44.627 45.100 0.107 0.000 0.659 181 G HN 0.399 nan 8.290 nan 0.000 0.503 182 M N 1.558 121.199 119.600 0.069 0.000 3.042 182 M HA 0.518 5.003 4.480 0.010 0.000 0.283 182 M C 0.390 176.962 176.300 0.454 0.000 1.473 182 M CA 0.949 56.334 55.300 0.141 0.000 1.583 182 M CB -0.039 32.529 32.600 -0.052 0.000 1.221 182 M HN 0.751 nan 8.290 nan 0.000 0.518 183 A N 1.341 124.399 122.820 0.398 0.000 2.594 183 A HA 0.903 5.229 4.320 0.010 0.000 0.296 183 A C -0.630 176.863 177.584 -0.151 0.000 1.056 183 A CA -0.395 51.720 52.037 0.130 0.000 0.693 183 A CB 1.324 20.359 19.000 0.058 0.000 1.278 183 A HN 0.687 nan 8.150 nan 0.000 0.408 184 G N -1.242 107.085 108.800 -0.788 0.000 2.731 184 G HA2 0.654 4.620 3.960 0.010 0.000 0.309 184 G HA3 0.654 4.620 3.960 0.010 0.000 0.309 184 G C -1.198 173.037 174.900 -1.108 0.000 1.273 184 G CA 0.231 44.803 45.100 -0.880 0.000 0.798 184 G HN 2.064 nan 8.290 nan 0.000 0.509 185 C N -0.344 118.453 119.300 -0.840 0.000 2.898 185 C HA 0.868 5.334 4.460 0.010 0.000 0.304 185 C C -0.865 174.005 174.990 -0.200 0.000 1.237 185 C CA -0.698 58.009 59.018 -0.519 0.000 1.529 185 C CB 0.571 27.930 27.740 -0.635 0.000 2.021 185 C HN 0.836 nan 8.230 nan 0.000 0.474 186 I N 5.926 126.508 120.570 0.020 0.000 2.447 186 I HA 0.484 4.660 4.170 0.010 0.000 0.287 186 I C -0.709 175.455 176.117 0.078 0.000 1.023 186 I CA -0.573 60.778 61.300 0.084 0.000 1.083 186 I CB 1.425 39.591 38.000 0.278 0.000 1.245 186 I HN 0.901 nan 8.210 nan 0.000 0.434 187 M N 8.417 128.002 119.600 -0.026 0.000 2.129 187 M HA 0.465 4.951 4.480 0.010 0.000 0.348 187 M C -1.691 174.633 176.300 0.040 0.000 1.116 187 M CA -0.602 54.707 55.300 0.015 0.000 1.022 187 M CB 1.257 33.810 32.600 -0.078 0.000 1.599 187 M HN 0.404 nan 8.290 nan 0.000 0.449 188 V N 7.178 127.182 119.914 0.151 0.000 2.275 188 V HA 0.321 4.447 4.120 0.010 0.000 0.272 188 V C -0.100 176.074 176.094 0.135 0.000 1.028 188 V CA -0.623 61.745 62.300 0.112 0.000 0.810 188 V CB 0.605 32.528 31.823 0.167 0.000 1.043 188 V HN 0.833 nan 8.190 nan 0.000 0.453 189 L N 6.730 127.925 121.223 -0.047 0.000 2.417 189 L HA 0.355 4.700 4.340 0.010 0.000 0.268 189 L C -2.080 174.804 176.870 0.022 0.000 1.158 189 L CA -1.516 53.263 54.840 -0.101 0.000 0.819 189 L CB 0.859 42.742 42.059 -0.294 0.000 1.112 189 L HN 0.352 nan 8.230 nan 0.000 0.458 190 P HA 0.081 nan 4.420 nan 0.000 0.269 190 P C 0.146 177.585 177.300 0.232 0.000 1.209 190 P CA -0.258 62.915 63.100 0.122 0.000 0.776 190 P CB 0.532 32.299 31.700 0.111 0.000 0.876 191 R N 2.228 122.864 120.500 0.226 0.000 2.096 191 R HA -0.159 4.187 4.340 0.010 0.000 0.240 191 R C 1.157 177.512 176.300 0.093 0.000 1.139 191 R CA 2.018 58.206 56.100 0.147 0.000 0.952 191 R CB -0.930 29.411 30.300 0.068 0.000 0.854 191 R HN 0.660 nan 8.270 nan 0.000 0.436 192 D N 0.159 120.619 120.400 0.099 0.000 2.390 192 D HA 0.014 4.660 4.640 0.010 0.000 0.235 192 D C 1.028 177.362 176.300 0.056 0.000 1.040 192 D CA 0.864 54.904 54.000 0.067 0.000 0.923 192 D CB -0.323 40.525 40.800 0.080 0.000 0.886 192 D HN 0.337 nan 8.370 nan 0.000 0.532 193 G N 0.550 109.392 108.800 0.070 0.000 2.796 193 G HA2 -0.254 3.712 3.960 0.010 0.000 0.226 193 G HA3 -0.254 3.712 3.960 0.010 0.000 0.226 193 G C -0.453 174.434 174.900 -0.023 0.000 1.381 193 G CA -0.420 44.694 45.100 0.024 0.000 0.867 193 G HN 0.329 nan 8.290 nan 0.000 0.552 194 L N 0.794 121.969 121.223 -0.080 0.000 2.410 194 L HA 0.311 4.656 4.340 0.010 0.000 0.273 194 L C 0.850 177.760 176.870 0.066 0.000 1.144 194 L CA -0.260 54.527 54.840 -0.088 0.000 0.863 194 L CB 0.528 42.513 42.059 -0.123 0.000 1.140 194 L HN 0.380 nan 8.230 nan 0.000 0.463 195 K N 2.575 123.065 120.400 0.149 0.000 2.118 195 K HA 0.336 4.662 4.320 0.010 0.000 0.254 195 K C -0.466 176.311 176.600 0.294 0.000 0.961 195 K CA -0.714 55.687 56.287 0.190 0.000 0.876 195 K CB 1.929 34.536 32.500 0.179 0.000 1.077 195 K HN 0.558 nan 8.250 nan 0.000 0.440 196 D N -0.146 120.361 120.400 0.177 0.000 2.539 196 D HA 0.018 4.664 4.640 0.010 0.000 0.280 196 D C 1.216 177.583 176.300 0.112 0.000 1.208 196 D CA 0.031 54.129 54.000 0.164 0.000 1.088 196 D CB -0.043 40.805 40.800 0.081 0.000 1.149 196 D HN 0.588 nan 8.370 nan 0.000 0.596 197 H N -0.923 118.144 119.070 -0.006 0.000 2.421 197 H HA 0.023 4.584 4.556 0.009 0.000 0.298 197 H C 0.597 175.935 175.328 0.016 0.000 1.087 197 H CA 1.173 57.214 56.048 -0.013 0.000 1.330 197 H CB -0.338 29.386 29.762 -0.063 0.000 1.388 197 H HN 0.530 nan 8.280 nan 0.000 0.526 198 E N 0.056 120.028 120.200 -0.381 0.000 2.463 198 E HA 0.217 4.573 4.350 0.010 0.000 0.193 198 E C 0.798 177.337 176.600 -0.102 0.000 1.041 198 E CA 0.206 56.480 56.400 -0.211 0.000 0.879 198 E CB 0.508 30.045 29.700 -0.273 0.000 0.997 198 E HN 0.733 nan 8.360 nan 0.000 0.478 199 G N 1.953 110.721 108.800 -0.053 0.000 2.175 199 G HA2 -0.299 3.667 3.960 0.010 0.000 0.244 199 G HA3 -0.299 3.667 3.960 0.010 0.000 0.244 199 G C 0.017 174.920 174.900 0.004 0.000 0.982 199 G CA -0.021 45.084 45.100 0.009 0.000 0.641 199 G HN 0.210 nan 8.290 nan 0.000 0.527 200 K N 1.054 121.435 120.400 -0.031 0.000 2.144 200 K HA 0.510 4.836 4.320 0.010 0.000 0.270 200 K C -2.640 173.968 176.600 0.013 0.000 1.005 200 K CA -1.956 54.319 56.287 -0.020 0.000 0.932 200 K CB 1.069 33.540 32.500 -0.050 0.000 1.021 200 K HN 0.027 nan 8.250 nan 0.000 0.462 201 P HA -0.022 nan 4.420 nan 0.000 0.269 201 P C -0.916 176.404 177.300 0.033 0.000 1.209 201 P CA -0.402 62.714 63.100 0.028 0.000 0.776 201 P CB 0.619 32.325 31.700 0.009 0.000 0.876 202 V N 0.505 120.451 119.914 0.053 0.000 2.760 202 V HA 0.763 4.888 4.120 0.010 0.000 0.309 202 V C -0.432 175.683 176.094 0.035 0.000 1.077 202 V CA -1.079 61.258 62.300 0.063 0.000 0.910 202 V CB 2.034 33.935 31.823 0.130 0.000 1.008 202 V HN 0.608 nan 8.190 nan 0.000 0.424 203 R N 3.355 123.857 120.500 0.003 0.000 2.686 203 R HA 0.746 5.092 4.340 0.010 0.000 0.286 203 R C -1.423 174.859 176.300 -0.031 0.000 0.969 203 R CA -0.730 55.316 56.100 -0.090 0.000 0.898 203 R CB 2.087 32.307 30.300 -0.134 0.000 1.183 203 R HN 0.922 nan 8.270 nan 0.000 0.456 204 Y N 0.153 120.439 120.300 -0.025 0.000 2.453 204 Y HA 0.476 5.031 4.550 0.008 0.000 0.326 204 Y C -0.141 175.734 175.900 -0.041 0.000 1.186 204 Y CA -1.079 57.003 58.100 -0.029 0.000 1.200 204 Y CB 1.231 39.668 38.460 -0.039 0.000 1.247 204 Y HN 0.533 nan 8.280 nan 0.000 0.482 205 D N 0.434 120.903 120.400 0.116 0.000 2.366 205 D HA 0.095 4.741 4.640 0.010 0.000 0.205 205 D C -0.352 175.994 176.300 0.077 0.000 1.022 205 D CA 0.800 54.821 54.000 0.035 0.000 0.868 205 D CB 0.501 41.316 40.800 0.024 0.000 0.953 205 D HN 0.643 nan 8.370 nan 0.000 0.514 206 T N 0.261 114.911 114.554 0.159 0.000 3.193 206 T HA 0.258 4.614 4.350 0.010 0.000 0.332 206 T C -1.085 173.503 174.700 -0.187 0.000 1.208 206 T CA -0.571 61.499 62.100 -0.050 0.000 1.080 206 T CB 2.981 71.677 68.868 -0.286 0.000 1.180 206 T HN -0.196 nan 8.240 nan 0.000 0.469 207 V N 4.237 123.986 119.914 -0.276 0.000 2.398 207 V HA 0.710 4.836 4.120 0.010 0.000 0.286 207 V C -1.692 174.130 176.094 -0.454 0.000 1.026 207 V CA -0.419 61.595 62.300 -0.477 0.000 0.868 207 V CB 0.654 32.176 31.823 -0.500 0.000 0.982 207 V HN 0.813 nan 8.190 nan 0.000 0.443 208 Y N 6.024 126.120 120.300 -0.339 0.000 2.377 208 Y HA 0.497 5.052 4.550 0.008 0.000 0.339 208 Y C -0.484 175.318 175.900 -0.163 0.000 1.011 208 Y CA -0.793 57.131 58.100 -0.293 0.000 1.093 208 Y CB 1.733 39.943 38.460 -0.417 0.000 1.201 208 Y HN 0.715 nan 8.280 nan 0.000 0.455 209 Y N 4.996 125.246 120.300 -0.084 0.000 2.417 209 Y HA 0.476 5.031 4.550 0.008 0.000 0.336 209 Y C -1.119 174.674 175.900 -0.178 0.000 0.961 209 Y CA -2.008 56.020 58.100 -0.119 0.000 1.215 209 Y CB 0.273 38.671 38.460 -0.103 0.000 1.120 209 Y HN 0.378 nan 8.280 nan 0.000 0.499 210 I N 6.415 126.753 120.570 -0.385 0.000 2.291 210 I HA 0.288 4.463 4.170 0.010 0.000 0.292 210 I C 0.797 176.433 176.117 -0.801 0.000 1.064 210 I CA -0.360 60.528 61.300 -0.687 0.000 1.269 210 I CB 0.430 37.923 38.000 -0.845 0.000 1.418 210 I HN 0.865 nan 8.210 nan 0.000 0.485 211 G N 5.856 114.157 108.800 -0.831 0.000 2.356 211 G HA2 0.341 4.307 3.960 0.010 0.000 0.312 211 G HA3 0.341 4.307 3.960 0.010 0.000 0.312 211 G C -0.209 174.557 174.900 -0.222 0.000 1.096 211 G CA -0.389 44.366 45.100 -0.575 0.000 0.950 211 G HN 0.671 nan 8.290 nan 0.000 0.428 212 E N 1.398 121.553 120.200 -0.076 0.000 2.242 212 E HA 0.601 4.957 4.350 0.010 0.000 0.275 212 E C -0.262 176.365 176.600 0.044 0.000 1.002 212 E CA -0.574 55.915 56.400 0.148 0.000 0.841 212 E CB 1.060 30.992 29.700 0.387 0.000 1.109 212 E HN 0.512 nan 8.360 nan 0.000 0.394 213 S N 3.078 118.764 115.700 -0.024 0.000 2.543 213 S HA 0.274 4.750 4.470 0.010 0.000 0.271 213 S C -1.389 172.957 174.600 -0.423 0.000 1.148 213 S CA -1.129 56.965 58.200 -0.177 0.000 0.914 213 S CB 1.306 64.450 63.200 -0.094 0.000 1.096 213 S HN 0.517 nan 8.310 nan 0.000 0.471 214 D N 1.704 121.808 120.400 -0.492 0.000 2.163 214 D HA 0.550 5.195 4.640 0.010 0.000 0.248 214 D C -0.762 175.065 176.300 -0.789 0.000 1.035 214 D CA -0.295 53.392 54.000 -0.521 0.000 0.872 214 D CB 0.840 41.493 40.800 -0.244 0.000 1.183 214 D HN 0.663 nan 8.370 nan 0.000 0.445 215 H N 0.432 119.286 119.070 -0.360 0.000 2.961 215 H HA 0.245 4.806 4.556 0.009 0.000 0.371 215 H C -1.076 173.972 175.328 -0.467 0.000 1.190 215 H CA -0.569 55.350 56.048 -0.215 0.000 1.138 215 H CB 1.489 31.206 29.762 -0.073 0.000 1.816 215 H HN 0.434 nan 8.280 nan 0.000 0.551 216 Y N 1.533 121.980 120.300 0.244 0.000 2.658 216 Y HA 0.224 4.780 4.550 0.009 0.000 0.362 216 Y C 0.058 176.092 175.900 0.224 0.000 1.017 216 Y CA -0.528 57.690 58.100 0.197 0.000 1.134 216 Y CB 0.554 39.104 38.460 0.150 0.000 1.144 216 Y HN 0.343 nan 8.280 nan 0.000 0.655 217 I N 4.802 125.565 120.570 0.321 0.000 2.396 217 I HA 0.193 4.369 4.170 0.010 0.000 0.289 217 I C -2.141 174.241 176.117 0.441 0.000 1.056 217 I CA -2.424 59.081 61.300 0.342 0.000 1.365 217 I CB 0.427 38.538 38.000 0.184 0.000 1.407 217 I HN 0.205 nan 8.210 nan 0.000 0.509 218 P HA 0.339 nan 4.420 nan 0.000 0.276 218 P C -0.877 176.588 177.300 0.275 0.000 1.261 218 P CA -0.675 62.613 63.100 0.313 0.000 0.800 218 P CB 1.144 33.019 31.700 0.291 0.000 1.066 219 K N 0.606 121.086 120.400 0.133 0.000 2.345 219 K HA 0.307 4.633 4.320 0.010 0.000 0.255 219 K C -0.305 176.299 176.600 0.008 0.000 0.934 219 K CA -0.713 55.580 56.287 0.011 0.000 0.801 219 K CB 1.223 33.656 32.500 -0.112 0.000 1.137 219 K HN 0.373 nan 8.250 nan 0.000 0.424 220 D N 1.946 122.333 120.400 -0.021 0.000 2.364 220 D HA -0.064 4.581 4.640 0.010 0.000 0.236 220 D C 0.965 177.246 176.300 -0.032 0.000 1.221 220 D CA 0.483 54.467 54.000 -0.027 0.000 0.891 220 D CB 0.830 41.602 40.800 -0.046 0.000 1.190 220 D HN 0.491 nan 8.370 nan 0.000 0.449 221 E N 0.165 120.352 120.200 -0.022 0.000 2.187 221 E HA -0.223 4.133 4.350 0.010 0.000 0.199 221 E C 1.020 177.599 176.600 -0.035 0.000 1.004 221 E CA 1.535 57.921 56.400 -0.023 0.000 0.813 221 E CB -0.108 29.582 29.700 -0.016 0.000 0.736 221 E HN 0.482 nan 8.360 nan 0.000 0.468 222 D N -1.323 119.053 120.400 -0.041 0.000 2.363 222 D HA 0.063 4.709 4.640 0.010 0.000 0.226 222 D C 1.114 177.376 176.300 -0.065 0.000 1.020 222 D CA 0.678 54.651 54.000 -0.045 0.000 0.892 222 D CB -0.136 40.641 40.800 -0.039 0.000 0.900 222 D HN 0.182 nan 8.370 nan 0.000 0.531 223 G N 0.135 108.883 108.800 -0.086 0.000 2.160 223 G HA2 -0.268 3.698 3.960 0.010 0.000 0.251 223 G HA3 -0.268 3.698 3.960 0.010 0.000 0.251 223 G C 0.396 175.174 174.900 -0.202 0.000 1.008 223 G CA 0.667 45.686 45.100 -0.135 0.000 0.724 223 G HN 0.805 nan 8.290 nan 0.000 0.514 224 T N -2.271 112.186 114.554 -0.162 0.000 2.945 224 T HA 0.651 5.007 4.350 0.010 0.000 0.286 224 T C 0.130 174.733 174.700 -0.163 0.000 1.025 224 T CA -0.937 61.068 62.100 -0.159 0.000 1.039 224 T CB 1.656 70.499 68.868 -0.040 0.000 1.068 224 T HN 0.280 nan 8.240 nan 0.000 0.497 225 Y N 1.573 121.902 120.300 0.047 0.000 2.442 225 Y HA 0.290 4.847 4.550 0.010 0.000 0.330 225 Y C 1.260 177.167 175.900 0.012 0.000 1.129 225 Y CA -0.627 57.512 58.100 0.065 0.000 1.365 225 Y CB 0.205 38.731 38.460 0.109 0.000 1.233 225 Y HN 0.494 nan 8.280 nan 0.000 0.529 226 M N 4.358 124.031 119.600 0.123 0.000 2.245 226 M HA 0.225 4.711 4.480 0.010 0.000 0.330 226 M C -0.002 176.139 176.300 -0.264 0.000 1.098 226 M CA 0.803 56.011 55.300 -0.154 0.000 1.172 226 M CB 0.506 32.952 32.600 -0.255 0.000 1.467 226 M HN 0.587 nan 8.290 nan 0.000 0.454 227 R N 1.206 121.399 120.500 -0.512 0.000 2.807 227 R HA 0.755 5.101 4.340 0.010 0.000 0.276 227 R C -1.584 174.300 176.300 -0.694 0.000 0.979 227 R CA -0.592 55.258 56.100 -0.416 0.000 0.928 227 R CB 1.879 32.042 30.300 -0.229 0.000 1.191 227 R HN 0.477 nan 8.270 nan 0.000 0.471 228 F N -1.163 118.804 119.950 0.028 0.000 2.629 228 F HA 0.214 4.746 4.527 0.009 0.000 0.316 228 F C 1.253 177.064 175.800 0.018 0.000 1.081 228 F CA -0.767 57.255 58.000 0.037 0.000 0.954 228 F CB 2.101 41.145 39.000 0.073 0.000 1.337 228 F HN 0.552 nan 8.300 nan 0.000 0.474 229 S N -1.462 114.371 115.700 0.222 0.000 2.503 229 S HA 0.141 4.616 4.470 0.010 0.000 0.217 229 S C -0.270 174.400 174.600 0.115 0.000 0.999 229 S CA 0.345 58.616 58.200 0.118 0.000 0.914 229 S CB -0.438 62.809 63.200 0.079 0.000 0.782 229 S HN 0.702 nan 8.310 nan 0.000 0.520 230 D N -0.486 120.005 120.400 0.152 0.000 2.615 230 D HA 0.330 4.976 4.640 0.010 0.000 0.267 230 D C -3.019 173.356 176.300 0.126 0.000 1.236 230 D CA -1.512 52.555 54.000 0.112 0.000 0.839 230 D CB 0.858 41.711 40.800 0.087 0.000 1.380 230 D HN -0.139 nan 8.370 nan 0.000 0.433 231 P HA -0.071 nan 4.420 nan 0.000 0.213 231 P C 1.401 178.897 177.300 0.326 0.000 1.170 231 P CA 1.843 65.059 63.100 0.195 0.000 0.889 231 P CB -0.069 31.675 31.700 0.074 0.000 0.782 232 S N 0.103 115.986 115.700 0.306 0.000 2.440 232 S HA -0.237 4.239 4.470 0.010 0.000 0.240 232 S C 1.937 176.552 174.600 0.026 0.000 1.014 232 S CA 1.239 59.527 58.200 0.147 0.000 0.980 232 S CB -1.115 62.135 63.200 0.083 0.000 0.775 232 S HN 0.300 nan 8.310 nan 0.000 0.499 233 E N 1.391 121.606 120.200 0.026 0.000 2.152 233 E HA -0.044 4.312 4.350 0.010 0.000 0.192 233 E C 2.049 178.471 176.600 -0.297 0.000 0.983 233 E CA 0.832 57.223 56.400 -0.015 0.000 0.818 233 E CB -0.375 29.397 29.700 0.120 0.000 0.758 233 E HN 0.630 nan 8.360 nan 0.000 0.467 234 G N -0.298 108.145 108.800 -0.596 0.000 2.712 234 G HA2 -0.217 3.748 3.960 0.010 0.000 0.212 234 G HA3 -0.217 3.748 3.960 0.010 0.000 0.212 234 G C 1.119 175.704 174.900 -0.525 0.000 1.142 234 G CA 0.150 44.429 45.100 -1.369 0.000 0.789 234 G HN 0.262 nan 8.290 nan 0.000 0.535 235 Y N 1.528 121.594 120.300 -0.390 0.000 1.977 235 Y HA -0.292 4.264 4.550 0.010 0.000 0.264 235 Y C 2.587 178.266 175.900 -0.369 0.000 1.167 235 Y CA 2.500 60.294 58.100 -0.511 0.000 1.102 235 Y CB -0.338 37.684 38.460 -0.730 0.000 0.948 235 Y HN 0.324 nan 8.280 nan 0.000 0.489 236 E N -0.512 119.452 120.200 -0.393 0.000 2.204 236 E HA -0.201 4.155 4.350 0.010 0.000 0.195 236 E C 1.801 178.241 176.600 -0.267 0.000 0.990 236 E CA 1.137 57.298 56.400 -0.398 0.000 0.821 236 E CB -0.106 29.498 29.700 -0.160 0.000 0.750 236 E HN 0.640 nan 8.360 nan 0.000 0.477 237 D N 0.199 120.503 120.400 -0.161 0.000 2.149 237 D HA -0.140 4.506 4.640 0.010 0.000 0.201 237 D C 1.954 178.246 176.300 -0.015 0.000 0.972 237 D CA 0.733 54.723 54.000 -0.015 0.000 0.835 237 D CB -0.086 40.816 40.800 0.169 0.000 0.966 237 D HN 0.213 nan 8.370 nan 0.000 0.476 238 M N 1.016 120.576 119.600 -0.067 0.000 2.159 238 M HA -0.144 4.342 4.480 0.010 0.000 0.263 238 M C 2.071 178.322 176.300 -0.082 0.000 1.063 238 M CA 0.999 56.312 55.300 0.021 0.000 1.110 238 M CB 0.120 32.788 32.600 0.112 0.000 1.374 238 M HN -0.195 nan 8.290 nan 0.000 0.411 239 V N 0.840 120.571 119.914 -0.304 0.000 2.287 239 V HA -0.291 3.835 4.120 0.010 0.000 0.248 239 V C 2.665 178.653 176.094 -0.175 0.000 1.053 239 V CA 2.059 64.159 62.300 -0.334 0.000 1.027 239 V CB -1.380 30.101 31.823 -0.569 0.000 0.646 239 V HN 0.667 nan 8.190 nan 0.000 0.447 240 A N -0.325 122.420 122.820 -0.125 0.000 1.940 240 A HA -0.167 4.159 4.320 0.010 0.000 0.219 240 A C 2.355 179.931 177.584 -0.012 0.000 1.176 240 A CA 2.208 54.210 52.037 -0.059 0.000 0.631 240 A CB -0.635 18.347 19.000 -0.031 0.000 0.814 240 A HN 0.377 nan 8.150 nan 0.000 0.446 241 V N -0.127 119.806 119.914 0.032 0.000 2.270 241 V HA -0.329 3.796 4.120 0.010 0.000 0.245 241 V C 2.594 178.742 176.094 0.089 0.000 1.043 241 V CA 2.190 64.562 62.300 0.121 0.000 1.014 241 V CB -0.933 31.029 31.823 0.232 0.000 0.645 241 V HN 0.577 nan 8.190 nan 0.000 0.447 242 M N 0.199 119.748 119.600 -0.084 0.000 2.116 242 M HA -0.278 4.208 4.480 0.010 0.000 0.255 242 M C 1.878 178.041 176.300 -0.228 0.000 1.075 242 M CA 2.120 57.171 55.300 -0.416 0.000 1.087 242 M CB -0.774 31.598 32.600 -0.381 0.000 1.340 242 M HN 0.309 nan 8.290 nan 0.000 0.402 243 D N -0.315 120.014 120.400 -0.117 0.000 2.264 243 D HA -0.093 4.553 4.640 0.010 0.000 0.208 243 D C 2.119 178.401 176.300 -0.029 0.000 0.966 243 D CA 1.785 55.742 54.000 -0.072 0.000 0.864 243 D CB -0.341 40.423 40.800 -0.060 0.000 0.933 243 D HN 0.511 nan 8.370 nan 0.000 0.499 244 T N -1.808 112.747 114.554 0.001 0.000 3.055 244 T HA -0.009 4.346 4.350 0.010 0.000 0.265 244 T C 1.608 176.346 174.700 0.063 0.000 1.111 244 T CA 0.136 62.258 62.100 0.038 0.000 1.118 244 T CB -0.059 68.847 68.868 0.064 0.000 0.909 244 T HN 0.241 nan 8.240 nan 0.000 0.501 245 L N -1.034 120.229 121.223 0.066 0.000 4.884 245 L HA -0.136 4.209 4.340 0.010 0.000 0.430 245 L C -0.248 176.766 176.870 0.241 0.000 1.087 245 L CA 0.276 55.188 54.840 0.120 0.000 1.033 245 L CB -1.842 40.254 42.059 0.061 0.000 2.030 245 L HN 0.445 nan 8.230 nan 0.000 0.762 246 I N 1.166 121.886 120.570 0.249 0.000 2.297 246 I HA 0.298 4.473 4.170 0.010 0.000 0.291 246 I C -1.854 174.376 176.117 0.189 0.000 1.033 246 I CA -1.766 59.643 61.300 0.182 0.000 1.253 246 I CB 0.851 38.912 38.000 0.101 0.000 1.396 246 I HN -0.237 nan 8.210 nan 0.000 0.476 247 P HA 0.061 nan 4.420 nan 0.000 0.271 247 P C 0.647 177.800 177.300 -0.245 0.000 1.216 247 P CA -0.179 62.590 63.100 -0.551 0.000 0.776 247 P CB 0.935 32.310 31.700 -0.541 0.000 0.881 248 S N 1.534 117.123 115.700 -0.185 0.000 2.414 248 S HA -0.034 4.442 4.470 0.010 0.000 0.227 248 S C 0.299 174.601 174.600 -0.497 0.000 1.022 248 S CA 0.818 58.943 58.200 -0.125 0.000 0.958 248 S CB -0.706 62.594 63.200 0.166 0.000 0.797 248 S HN 0.549 nan 8.310 nan 0.000 0.493 249 H N -0.599 118.362 119.070 -0.182 0.000 2.895 249 H HA 0.759 5.321 4.556 0.010 0.000 0.373 249 H C -1.190 174.018 175.328 -0.200 0.000 1.174 249 H CA -0.831 55.118 56.048 -0.164 0.000 1.144 249 H CB 1.606 31.286 29.762 -0.136 0.000 1.793 249 H HN 0.146 nan 8.280 nan 0.000 0.551 250 I N 2.230 122.748 120.570 -0.086 0.000 2.599 250 I HA 0.368 4.544 4.170 0.010 0.000 0.285 250 I C -1.077 174.920 176.117 -0.200 0.000 1.168 250 I CA -0.844 60.353 61.300 -0.171 0.000 1.060 250 I CB 1.652 39.535 38.000 -0.194 0.000 1.249 250 I HN 0.402 nan 8.210 nan 0.000 0.442 251 V N 1.636 121.453 119.914 -0.163 0.000 3.078 251 V HA 0.664 4.790 4.120 0.010 0.000 0.311 251 V C -1.259 174.780 176.094 -0.092 0.000 1.138 251 V CA -0.753 61.435 62.300 -0.186 0.000 1.007 251 V CB 2.483 34.279 31.823 -0.046 0.000 1.045 251 V HN 0.348 nan 8.190 nan 0.000 0.432 252 F N 1.582 121.472 119.950 -0.100 0.000 2.421 252 F HA 0.564 5.097 4.527 0.009 0.000 0.337 252 F C 1.314 177.016 175.800 -0.163 0.000 1.105 252 F CA -0.849 57.056 58.000 -0.158 0.000 1.049 252 F CB 0.714 39.618 39.000 -0.160 0.000 1.139 252 F HN 0.935 nan 8.300 nan 0.000 0.479 253 N N 1.512 120.195 118.700 -0.028 0.000 2.701 253 N HA -0.261 4.484 4.740 0.010 0.000 0.250 253 N C 0.952 176.438 175.510 -0.040 0.000 1.046 253 N CA 0.949 53.946 53.050 -0.089 0.000 0.733 253 N CB -0.620 37.792 38.487 -0.125 0.000 0.973 253 N HN 1.142 nan 8.380 nan 0.000 0.541 254 G N -2.267 106.524 108.800 -0.015 0.000 2.253 254 G HA2 0.104 4.070 3.960 0.010 0.000 0.209 254 G HA3 0.104 4.070 3.960 0.010 0.000 0.209 254 G C -0.090 174.776 174.900 -0.057 0.000 0.997 254 G CA 0.457 45.543 45.100 -0.023 0.000 0.640 254 G HN 1.338 nan 8.290 nan 0.000 0.496 255 A N -0.953 121.831 122.820 -0.060 0.000 2.599 255 A HA 0.750 5.076 4.320 0.010 0.000 0.294 255 A C -0.205 177.323 177.584 -0.093 0.000 1.055 255 A CA 0.121 52.097 52.037 -0.100 0.000 0.683 255 A CB 0.946 19.878 19.000 -0.114 0.000 1.278 255 A HN 1.503 nan 8.150 nan 0.000 0.412 256 V N 1.401 121.254 119.914 -0.102 0.000 2.694 256 V HA 0.366 4.492 4.120 0.010 0.000 0.306 256 V C 1.795 177.834 176.094 -0.092 0.000 1.054 256 V CA 1.906 64.146 62.300 -0.099 0.000 1.161 256 V CB 0.440 32.220 31.823 -0.072 0.000 0.916 256 V HN 2.523 nan 8.190 nan 0.000 0.490 257 G N 3.550 112.288 108.800 -0.102 0.000 2.186 257 G HA2 -0.289 3.677 3.960 0.010 0.000 0.266 257 G HA3 -0.289 3.677 3.960 0.010 0.000 0.266 257 G C 1.027 175.889 174.900 -0.064 0.000 0.982 257 G CA 0.685 45.733 45.100 -0.088 0.000 0.670 257 G HN 1.472 nan 8.290 nan 0.000 0.533 258 A N -0.617 122.168 122.820 -0.058 0.000 2.019 258 A HA 0.298 4.624 4.320 0.010 0.000 0.219 258 A C 1.993 179.554 177.584 -0.038 0.000 1.164 258 A CA 1.633 53.646 52.037 -0.041 0.000 0.644 258 A CB -0.124 18.853 19.000 -0.039 0.000 0.805 258 A HN 0.895 nan 8.150 nan 0.000 0.449 259 L N 0.347 121.544 121.223 -0.042 0.000 3.017 259 L HA 0.164 4.509 4.340 0.010 0.000 0.255 259 L C 0.801 177.636 176.870 -0.058 0.000 1.247 259 L CA 0.162 54.965 54.840 -0.060 0.000 1.038 259 L CB -0.127 41.888 42.059 -0.074 0.000 1.380 259 L HN 0.505 nan 8.230 nan 0.000 0.548 260 T N -4.136 110.383 114.554 -0.059 0.000 2.804 260 T HA 0.764 5.120 4.350 0.010 0.000 0.272 260 T C 0.930 175.666 174.700 0.059 0.000 0.986 260 T CA 0.127 62.222 62.100 -0.007 0.000 0.999 260 T CB 2.123 70.913 68.868 -0.130 0.000 1.307 260 T HN 0.231 nan 8.240 nan 0.000 0.586 261 G N 1.578 110.446 108.800 0.114 0.000 2.614 261 G HA2 -0.387 3.579 3.960 0.010 0.000 0.303 261 G HA3 -0.387 3.579 3.960 0.010 0.000 0.303 261 G C 0.741 175.681 174.900 0.068 0.000 1.270 261 G CA 1.126 46.273 45.100 0.079 0.000 0.988 261 G HN 1.382 nan 8.290 nan 0.000 0.551 262 E N 0.500 120.732 120.200 0.053 0.000 2.401 262 E HA 0.188 4.544 4.350 0.010 0.000 0.199 262 E C 2.178 178.819 176.600 0.067 0.000 1.023 262 E CA 1.459 57.894 56.400 0.058 0.000 0.859 262 E CB -0.521 29.209 29.700 0.050 0.000 0.780 262 E HN 0.917 nan 8.360 nan 0.000 0.523 263 G N 0.978 109.808 108.800 0.051 0.000 2.880 263 G HA2 0.205 4.171 3.960 0.010 0.000 0.209 263 G HA3 0.205 4.171 3.960 0.010 0.000 0.209 263 G C 0.616 175.520 174.900 0.006 0.000 1.157 263 G CA -0.028 45.094 45.100 0.036 0.000 0.779 263 G HN 0.440 nan 8.290 nan 0.000 0.539 264 A N 0.716 123.558 122.820 0.037 0.000 2.591 264 A HA 0.307 4.633 4.320 0.010 0.000 0.244 264 A C 0.664 178.237 177.584 -0.018 0.000 1.031 264 A CA 0.106 52.169 52.037 0.043 0.000 0.767 264 A CB -0.063 18.996 19.000 0.098 0.000 0.942 264 A HN 0.348 nan 8.150 nan 0.000 0.514 265 L N 2.116 123.262 121.223 -0.129 0.000 2.473 265 L HA 0.252 4.598 4.340 0.010 0.000 0.268 265 L C 0.731 177.561 176.870 -0.066 0.000 1.215 265 L CA 0.430 55.077 54.840 -0.323 0.000 0.823 265 L CB 0.288 41.941 42.059 -0.676 0.000 1.099 265 L HN 0.721 nan 8.230 nan 0.000 0.483 266 K N 0.806 121.256 120.400 0.083 0.000 2.422 266 K HA 0.850 5.176 4.320 0.010 0.000 0.251 266 K C -1.211 175.485 176.600 0.161 0.000 0.933 266 K CA -0.524 55.843 56.287 0.132 0.000 0.798 266 K CB 2.458 35.051 32.500 0.154 0.000 1.238 266 K HN 0.720 nan 8.250 nan 0.000 0.428 267 A N 1.933 124.762 122.820 0.014 0.000 2.536 267 A HA 0.615 4.941 4.320 0.010 0.000 0.293 267 A C -1.795 175.758 177.584 -0.052 0.000 1.119 267 A CA -0.928 51.099 52.037 -0.017 0.000 0.654 267 A CB 1.287 20.253 19.000 -0.057 0.000 1.291 267 A HN 0.586 nan 8.150 nan 0.000 0.439 268 K N 0.234 120.635 120.400 0.002 0.000 2.318 268 K HA 0.613 4.939 4.320 0.010 0.000 0.249 268 K C -0.833 175.814 176.600 0.077 0.000 0.942 268 K CA -0.924 55.383 56.287 0.033 0.000 0.808 268 K CB 2.330 34.859 32.500 0.050 0.000 1.189 268 K HN 0.430 nan 8.250 nan 0.000 0.428 269 V N 2.114 122.088 119.914 0.100 0.000 2.752 269 V HA -0.063 4.063 4.120 0.010 0.000 0.306 269 V C 1.478 177.629 176.094 0.096 0.000 1.099 269 V CA 2.181 64.561 62.300 0.132 0.000 1.240 269 V CB 0.109 32.000 31.823 0.112 0.000 0.887 269 V HN 1.163 nan 8.190 nan 0.000 0.499 270 G N 3.675 112.526 108.800 0.085 0.000 2.253 270 G HA2 -0.208 3.758 3.960 0.010 0.000 0.251 270 G HA3 -0.208 3.758 3.960 0.010 0.000 0.251 270 G C 0.000 174.932 174.900 0.053 0.000 0.998 270 G CA 0.117 45.243 45.100 0.044 0.000 0.621 270 G HN 0.696 nan 8.290 nan 0.000 0.524 271 D N 0.846 121.311 120.400 0.109 0.000 2.425 271 D HA 0.368 5.013 4.640 0.010 0.000 0.247 271 D C 0.245 176.614 176.300 0.116 0.000 1.147 271 D CA 0.139 54.215 54.000 0.127 0.000 0.879 271 D CB 0.761 41.667 40.800 0.177 0.000 1.179 271 D HN 0.246 nan 8.370 nan 0.000 0.456 272 N N 1.756 120.498 118.700 0.071 0.000 2.457 272 N HA 0.251 4.996 4.740 0.010 0.000 0.250 272 N C -1.519 174.053 175.510 0.103 0.000 0.982 272 N CA -0.445 52.636 53.050 0.052 0.000 0.941 272 N CB 0.795 39.308 38.487 0.044 0.000 1.120 272 N HN -0.029 nan 8.380 nan 0.000 0.505 273 V N 3.800 123.775 119.914 0.103 0.000 2.417 273 V HA 0.390 4.516 4.120 0.010 0.000 0.291 273 V C -0.165 175.891 176.094 -0.065 0.000 1.024 273 V CA -0.993 61.303 62.300 -0.006 0.000 0.861 273 V CB 1.372 33.203 31.823 0.014 0.000 0.985 273 V HN 0.490 nan 8.190 nan 0.000 0.436 274 L N 5.742 126.823 121.223 -0.237 0.000 2.265 274 L HA 0.544 4.890 4.340 0.010 0.000 0.288 274 L C -0.820 175.870 176.870 -0.300 0.000 1.058 274 L CA 0.359 55.057 54.840 -0.237 0.000 0.809 274 L CB 0.321 42.017 42.059 -0.604 0.000 1.179 274 L HN 0.473 nan 8.230 nan 0.000 0.429 275 F N 5.483 125.466 119.950 0.055 0.000 2.313 275 F HA 0.381 4.914 4.527 0.010 0.000 0.369 275 F C 0.073 175.953 175.800 0.133 0.000 1.109 275 F CA -0.552 57.497 58.000 0.082 0.000 1.132 275 F CB 1.035 40.125 39.000 0.151 0.000 1.291 275 F HN 0.113 nan 8.300 nan 0.000 0.496 276 V N 3.545 123.584 119.914 0.208 0.000 2.432 276 V HA 0.239 4.365 4.120 0.010 0.000 0.275 276 V C -0.488 175.808 176.094 0.336 0.000 1.043 276 V CA -0.615 61.826 62.300 0.234 0.000 0.925 276 V CB 1.112 32.999 31.823 0.107 0.000 0.985 276 V HN 0.711 nan 8.190 nan 0.000 0.466 277 H N 3.220 122.426 119.070 0.227 0.000 2.744 277 H HA 0.609 5.171 4.556 0.010 0.000 0.339 277 H C -0.260 175.153 175.328 0.142 0.000 1.004 277 H CA -0.343 55.810 56.048 0.175 0.000 1.257 277 H CB 1.423 31.328 29.762 0.237 0.000 1.552 277 H HN 0.751 nan 8.280 nan 0.000 0.522 278 S N 4.777 120.708 115.700 0.384 0.000 2.532 278 S HA 0.382 4.857 4.470 0.010 0.000 0.301 278 S C -0.790 173.940 174.600 0.217 0.000 1.083 278 S CA -0.939 57.416 58.200 0.259 0.000 1.025 278 S CB 2.307 65.647 63.200 0.232 0.000 1.056 278 S HN 0.655 nan 8.310 nan 0.000 0.494 279 Q N 1.894 121.760 119.800 0.109 0.000 2.444 279 Q HA 0.360 4.706 4.340 0.010 0.000 0.251 279 Q C -2.455 173.546 176.000 0.002 0.000 0.939 279 Q CA -1.868 53.966 55.803 0.053 0.000 0.740 279 Q CB 2.372 31.127 28.738 0.029 0.000 1.308 279 Q HN 0.589 nan 8.270 nan 0.000 0.461 280 P HA 0.033 nan 4.420 nan 0.000 0.241 280 P C 0.392 177.650 177.300 -0.071 0.000 1.191 280 P CA 0.804 63.867 63.100 -0.061 0.000 0.771 280 P CB 0.710 32.356 31.700 -0.090 0.000 0.929 281 N N -1.172 117.508 118.700 -0.033 0.000 2.008 281 N HA 0.095 4.840 4.740 0.010 0.000 0.228 281 N C -0.033 175.486 175.510 0.014 0.000 1.375 281 N CA -0.146 52.898 53.050 -0.011 0.000 0.856 281 N CB 1.095 39.592 38.487 0.016 0.000 1.096 281 N HN -0.164 nan 8.380 nan 0.000 0.489 282 R N 0.289 120.788 120.500 -0.002 0.000 2.594 282 R HA 0.226 4.572 4.340 0.010 0.000 0.265 282 R C -1.588 174.676 176.300 -0.060 0.000 1.070 282 R CA -0.590 55.510 56.100 -0.001 0.000 0.909 282 R CB 0.873 31.190 30.300 0.028 0.000 1.243 282 R HN 0.023 nan 8.270 nan 0.000 0.455 283 D N 1.137 121.489 120.400 -0.081 0.000 2.400 283 D HA 0.106 4.752 4.640 0.010 0.000 0.238 283 D C -0.379 175.788 176.300 -0.221 0.000 1.157 283 D CA 0.656 54.503 54.000 -0.255 0.000 0.889 283 D CB 1.499 42.216 40.800 -0.139 0.000 1.199 283 D HN 0.319 nan 8.370 nan 0.000 0.436 284 S N -0.186 115.281 115.700 -0.389 0.000 2.627 284 S HA 0.601 5.077 4.470 0.010 0.000 0.283 284 S C -1.231 173.202 174.600 -0.278 0.000 1.127 284 S CA -1.019 57.043 58.200 -0.229 0.000 0.863 284 S CB 1.161 64.279 63.200 -0.137 0.000 1.121 284 S HN 0.474 nan 8.310 nan 0.000 0.479 285 R N 1.658 122.078 120.500 -0.134 0.000 2.564 285 R HA 0.408 4.753 4.340 0.010 0.000 0.282 285 R C -3.198 172.908 176.300 -0.324 0.000 1.573 285 R CA -1.790 54.245 56.100 -0.109 0.000 1.588 285 R CB 0.509 30.846 30.300 0.061 0.000 1.154 285 R HN 0.275 nan 8.270 nan 0.000 0.606 286 P HA 0.072 nan 4.420 nan 0.000 0.271 286 P C -1.046 175.473 177.300 -1.302 0.000 1.218 286 P CA -0.000 62.530 63.100 -0.950 0.000 0.780 286 P CB 0.550 31.626 31.700 -1.040 0.000 0.901 287 H N 1.252 119.635 119.070 -1.144 0.000 3.026 287 H HA 0.521 5.083 4.556 0.009 0.000 0.352 287 H C -1.820 173.139 175.328 -0.615 0.000 1.090 287 H CA -0.854 54.697 56.048 -0.829 0.000 1.268 287 H CB 0.857 30.415 29.762 -0.340 0.000 1.816 287 H HN 0.185 nan 8.280 nan 0.000 0.518 288 L N 6.781 127.492 121.223 -0.854 0.000 2.272 288 L HA 0.416 4.762 4.340 0.010 0.000 0.284 288 L C -0.847 175.754 176.870 -0.449 0.000 1.045 288 L CA -0.222 54.352 54.840 -0.444 0.000 0.842 288 L CB -0.096 41.771 42.059 -0.320 0.000 1.224 288 L HN 0.644 nan 8.230 nan 0.000 0.430 289 I N 6.322 126.858 120.570 -0.057 0.000 2.742 289 I HA 0.124 4.300 4.170 0.010 0.000 0.287 289 I C 1.501 177.674 176.117 0.093 0.000 1.186 289 I CA 1.124 62.498 61.300 0.123 0.000 1.417 289 I CB -0.097 38.016 38.000 0.188 0.000 1.377 289 I HN 0.932 nan 8.210 nan 0.000 0.556 290 G N 4.090 112.906 108.800 0.026 0.000 2.176 290 G HA2 -0.171 3.794 3.960 0.010 0.000 0.253 290 G HA3 -0.171 3.794 3.960 0.010 0.000 0.253 290 G C 0.315 175.309 174.900 0.157 0.000 0.979 290 G CA -0.101 45.008 45.100 0.014 0.000 0.641 290 G HN 1.034 nan 8.290 nan 0.000 0.530 291 G N -1.585 107.182 108.800 -0.054 0.000 3.222 291 G HA2 0.781 4.747 3.960 0.010 0.000 0.263 291 G HA3 0.781 4.747 3.960 0.010 0.000 0.263 291 G C -0.965 173.406 174.900 -0.882 0.000 1.312 291 G CA -0.246 44.633 45.100 -0.368 0.000 0.934 291 G HN 0.586 nan 8.290 nan 0.000 0.577 292 H N -2.476 116.130 119.070 -0.774 0.000 2.966 292 H HA 0.574 5.136 4.556 0.009 0.000 0.330 292 H C 0.008 175.140 175.328 -0.327 0.000 1.292 292 H CA -0.075 55.786 56.048 -0.312 0.000 1.127 292 H CB 1.770 31.489 29.762 -0.072 0.000 1.863 292 H HN 0.793 nan 8.280 nan 0.000 0.543 293 G N 0.248 109.022 108.800 -0.043 0.000 2.428 293 G HA2 0.156 4.122 3.960 0.010 0.000 0.320 293 G HA3 0.156 4.122 3.960 0.010 0.000 0.320 293 G C -0.184 174.623 174.900 -0.155 0.000 1.098 293 G CA -0.385 44.487 45.100 -0.380 0.000 0.984 293 G HN 0.573 nan 8.290 nan 0.000 0.444 294 D N 1.703 122.106 120.400 0.005 0.000 2.084 294 D HA -0.055 4.590 4.640 0.010 0.000 0.194 294 D C 0.925 177.134 176.300 -0.151 0.000 0.990 294 D CA 1.262 55.255 54.000 -0.012 0.000 0.826 294 D CB 0.229 41.053 40.800 0.039 0.000 0.971 294 D HN 0.283 nan 8.370 nan 0.000 0.453 295 L N 0.291 121.393 121.223 -0.202 0.000 2.410 295 L HA 0.449 4.795 4.340 0.010 0.000 0.270 295 L C -1.072 175.502 176.870 -0.495 0.000 0.983 295 L CA -0.678 53.934 54.840 -0.380 0.000 0.822 295 L CB 3.133 44.970 42.059 -0.369 0.000 1.285 295 L HN -0.340 nan 8.230 nan 0.000 0.409 296 V N 1.219 120.760 119.914 -0.622 0.000 2.569 296 V HA 0.331 4.457 4.120 0.010 0.000 0.301 296 V C -1.018 174.823 176.094 -0.421 0.000 1.044 296 V CA -0.520 61.468 62.300 -0.521 0.000 0.874 296 V CB 2.250 33.680 31.823 -0.654 0.000 1.002 296 V HN 0.679 nan 8.190 nan 0.000 0.424 297 W N 4.429 125.674 121.300 -0.091 0.000 2.175 297 W HA 0.286 4.953 4.660 0.011 0.000 0.350 297 W C 1.297 177.785 176.519 -0.052 0.000 0.877 297 W CA -0.369 56.950 57.345 -0.042 0.000 1.544 297 W CB 0.856 30.309 29.460 -0.010 0.000 1.585 297 W HN 0.972 nan 8.180 nan 0.000 0.347 298 E N -0.170 120.101 120.200 0.119 0.000 2.150 298 E HA -0.199 4.157 4.350 0.010 0.000 0.193 298 E C 1.708 178.379 176.600 0.119 0.000 0.985 298 E CA 1.932 58.430 56.400 0.163 0.000 0.814 298 E CB -0.286 29.552 29.700 0.229 0.000 0.752 298 E HN 0.178 nan 8.360 nan 0.000 0.466 299 T N -3.119 111.488 114.554 0.089 0.000 3.148 299 T HA 0.267 4.623 4.350 0.010 0.000 0.253 299 T C 1.553 176.201 174.700 -0.086 0.000 1.134 299 T CA 0.318 62.428 62.100 0.017 0.000 1.051 299 T CB 0.129 69.011 68.868 0.024 0.000 0.959 299 T HN 0.499 nan 8.240 nan 0.000 0.525 300 G N 1.430 110.194 108.800 -0.060 0.000 2.143 300 G HA2 -0.206 3.760 3.960 0.010 0.000 0.248 300 G HA3 -0.206 3.760 3.960 0.010 0.000 0.248 300 G C -0.173 174.310 174.900 -0.696 0.000 0.991 300 G CA -0.067 44.862 45.100 -0.285 0.000 0.689 300 G HN 0.570 nan 8.290 nan 0.000 0.522 301 K N 0.146 120.250 120.400 -0.493 0.000 2.425 301 K HA 0.547 4.873 4.320 0.010 0.000 0.259 301 K C 0.612 176.956 176.600 -0.426 0.000 0.978 301 K CA -1.298 54.640 56.287 -0.581 0.000 0.883 301 K CB 0.614 32.938 32.500 -0.294 0.000 1.110 301 K HN 0.005 nan 8.250 nan 0.000 0.436 302 F N 0.711 120.382 119.950 -0.464 0.000 2.408 302 F HA -0.090 4.442 4.527 0.008 0.000 0.300 302 F C 1.702 177.415 175.800 -0.145 0.000 1.090 302 F CA 0.897 58.519 58.000 -0.630 0.000 1.427 302 F CB -0.301 38.252 39.000 -0.745 0.000 1.070 302 F HN 0.527 nan 8.300 nan 0.000 0.549 303 H N -0.549 118.625 119.070 0.172 0.000 2.539 303 H HA 0.144 4.705 4.556 0.010 0.000 0.267 303 H C 0.222 175.674 175.328 0.205 0.000 0.982 303 H CA 0.042 56.202 56.048 0.186 0.000 1.146 303 H CB -0.434 29.404 29.762 0.128 0.000 1.382 303 H HN 0.141 nan 8.280 nan 0.000 0.577 304 N N 0.906 119.813 118.700 0.345 0.000 2.498 304 N HA 0.253 4.999 4.740 0.010 0.000 0.287 304 N C 0.071 175.792 175.510 0.352 0.000 1.097 304 N CA -0.214 53.013 53.050 0.295 0.000 0.973 304 N CB 1.663 40.289 38.487 0.231 0.000 1.153 304 N HN 0.103 nan 8.380 nan 0.000 0.472 305 A N 2.977 125.916 122.820 0.198 0.000 2.546 305 A HA 0.239 4.565 4.320 0.010 0.000 0.243 305 A C -1.907 175.633 177.584 -0.074 0.000 1.063 305 A CA -0.589 51.516 52.037 0.113 0.000 0.757 305 A CB -0.523 18.524 19.000 0.078 0.000 0.991 305 A HN 0.426 nan 8.150 nan 0.000 0.503 306 P HA 0.265 nan 4.420 nan 0.000 0.274 306 P C -0.213 176.838 177.300 -0.414 0.000 1.246 306 P CA -0.305 62.355 63.100 -0.735 0.000 0.795 306 P CB 0.609 31.560 31.700 -1.248 0.000 1.006 307 E N 0.822 120.793 120.200 -0.381 0.000 2.250 307 E HA 0.436 4.792 4.350 0.010 0.000 0.269 307 E C -0.363 176.040 176.600 -0.329 0.000 1.018 307 E CA -0.584 55.647 56.400 -0.282 0.000 0.873 307 E CB 0.932 30.529 29.700 -0.171 0.000 1.134 307 E HN 0.259 nan 8.360 nan 0.000 0.403 308 R N 0.885 121.217 120.500 -0.281 0.000 2.803 308 R HA 0.243 4.589 4.340 0.010 0.000 0.276 308 R C -1.077 175.125 176.300 -0.165 0.000 0.978 308 R CA -0.524 55.413 56.100 -0.272 0.000 0.939 308 R CB 0.939 31.025 30.300 -0.356 0.000 1.179 308 R HN 0.434 nan 8.270 nan 0.000 0.472 309 D N 0.490 120.817 120.400 -0.122 0.000 2.981 309 D HA -0.168 4.478 4.640 0.010 0.000 0.223 309 D C -0.735 175.588 176.300 0.038 0.000 1.151 309 D CA 0.781 54.742 54.000 -0.064 0.000 0.827 309 D CB -0.926 39.816 40.800 -0.096 0.000 1.101 309 D HN 0.310 nan 8.370 nan 0.000 0.426 310 L N 1.054 122.305 121.223 0.047 0.000 2.380 310 L HA 0.096 4.442 4.340 0.010 0.000 0.273 310 L C 2.212 179.257 176.870 0.291 0.000 1.138 310 L CA 0.011 54.942 54.840 0.152 0.000 0.832 310 L CB 0.720 42.874 42.059 0.159 0.000 1.124 310 L HN 0.123 nan 8.230 nan 0.000 0.454 311 E N 1.214 121.564 120.200 0.250 0.000 2.072 311 E HA -0.035 4.321 4.350 0.010 0.000 0.190 311 E C -0.196 176.560 176.600 0.260 0.000 0.982 311 E CA 0.722 57.253 56.400 0.218 0.000 0.803 311 E CB 0.156 29.953 29.700 0.162 0.000 0.755 311 E HN 0.596 nan 8.360 nan 0.000 0.453 312 T N 0.400 115.092 114.554 0.230 0.000 2.956 312 T HA 0.426 4.782 4.350 0.010 0.000 0.312 312 T C -1.496 173.320 174.700 0.194 0.000 1.151 312 T CA -0.868 61.241 62.100 0.014 0.000 1.024 312 T CB 1.134 69.947 68.868 -0.093 0.000 1.140 312 T HN 0.408 nan 8.240 nan 0.000 0.473 313 W N 1.378 122.684 121.300 0.011 0.000 3.164 313 W HA 0.891 5.556 4.660 0.009 0.000 0.325 313 W C -1.540 175.049 176.519 0.118 0.000 1.228 313 W CA -1.422 55.949 57.345 0.043 0.000 1.024 313 W CB 0.675 30.145 29.460 0.017 0.000 1.534 313 W HN 0.505 nan 8.180 nan 0.000 0.614 314 F N 2.595 122.629 119.950 0.138 0.000 2.579 314 F HA 0.485 5.019 4.527 0.011 0.000 0.325 314 F C -1.048 174.767 175.800 0.025 0.000 1.162 314 F CA -1.728 56.279 58.000 0.010 0.000 0.946 314 F CB 0.822 39.830 39.000 0.014 0.000 1.211 314 F HN 0.131 nan 8.300 nan 0.000 0.447 315 I N 6.254 126.507 120.570 -0.529 0.000 2.307 315 I HA 0.343 4.518 4.170 0.010 0.000 0.289 315 I C 0.164 175.875 176.117 -0.677 0.000 1.021 315 I CA -0.557 60.481 61.300 -0.437 0.000 1.224 315 I CB 1.041 38.820 38.000 -0.368 0.000 1.376 315 I HN 0.530 nan 8.210 nan 0.000 0.470 316 R N 3.555 123.786 120.500 -0.448 0.000 2.491 316 R HA 0.336 4.682 4.340 0.010 0.000 0.283 316 R C 0.842 177.044 176.300 -0.164 0.000 1.072 316 R CA -0.243 55.671 56.100 -0.310 0.000 1.048 316 R CB 0.433 30.700 30.300 -0.054 0.000 0.983 316 R HN 0.811 nan 8.270 nan 0.000 0.450 317 G N 0.763 109.490 108.800 -0.123 0.000 2.321 317 G HA2 0.282 4.248 3.960 0.010 0.000 0.237 317 G HA3 0.282 4.248 3.960 0.010 0.000 0.237 317 G C 0.842 175.744 174.900 0.003 0.000 1.282 317 G CA 0.197 45.268 45.100 -0.048 0.000 0.886 317 G HN 0.841 nan 8.290 nan 0.000 0.528 318 G N 0.018 108.836 108.800 0.030 0.000 2.182 318 G HA2 0.129 4.095 3.960 0.010 0.000 0.248 318 G HA3 0.129 4.095 3.960 0.010 0.000 0.248 318 G C 0.392 175.416 174.900 0.206 0.000 1.042 318 G CA 0.905 46.091 45.100 0.142 0.000 0.775 318 G HN 2.268 nan 8.290 nan 0.000 0.501 319 S N -1.819 113.936 115.700 0.093 0.000 2.643 319 S HA 0.983 5.459 4.470 0.010 0.000 0.270 319 S C -0.491 174.120 174.600 0.018 0.000 1.166 319 S CA 0.232 58.474 58.200 0.070 0.000 0.815 319 S CB 1.875 65.082 63.200 0.012 0.000 1.139 319 S HN 2.047 nan 8.310 nan 0.000 0.472 320 A N -0.015 122.789 122.820 -0.027 0.000 2.414 320 A HA 0.948 5.274 4.320 0.010 0.000 0.306 320 A C 0.114 177.675 177.584 -0.038 0.000 1.054 320 A CA -0.373 51.661 52.037 -0.006 0.000 0.724 320 A CB 1.244 20.236 19.000 -0.013 0.000 1.267 320 A HN 1.691 nan 8.150 nan 0.000 0.418 321 G N -0.540 108.297 108.800 0.063 0.000 2.644 321 G HA2 0.836 4.802 3.960 0.010 0.000 0.307 321 G HA3 0.836 4.802 3.960 0.010 0.000 0.307 321 G C -0.660 174.354 174.900 0.189 0.000 1.250 321 G CA -0.170 44.992 45.100 0.102 0.000 0.996 321 G HN 1.835 nan 8.290 nan 0.000 0.489 322 A N -0.957 122.007 122.820 0.239 0.000 2.427 322 A HA 0.861 5.187 4.320 0.010 0.000 0.298 322 A C -0.447 177.318 177.584 0.302 0.000 1.036 322 A CA -0.033 52.194 52.037 0.316 0.000 0.701 322 A CB 1.521 20.729 19.000 0.345 0.000 1.250 322 A HN 2.043 nan 8.150 nan 0.000 0.412 323 A N 1.910 124.862 122.820 0.220 0.000 2.356 323 A HA 0.714 5.040 4.320 0.010 0.000 0.310 323 A C -1.320 176.382 177.584 0.197 0.000 1.075 323 A CA -0.428 51.588 52.037 -0.035 0.000 0.746 323 A CB 0.870 19.553 19.000 -0.528 0.000 1.221 323 A HN 0.945 nan 8.150 nan 0.000 0.443 324 L N 2.416 123.720 121.223 0.135 0.000 2.295 324 L HA 0.594 4.940 4.340 0.010 0.000 0.285 324 L C -1.012 175.973 176.870 0.191 0.000 1.035 324 L CA -0.270 54.685 54.840 0.193 0.000 0.806 324 L CB 0.933 43.104 42.059 0.186 0.000 1.214 324 L HN 0.661 nan 8.230 nan 0.000 0.426 325 Y N 3.692 124.032 120.300 0.065 0.000 2.457 325 Y HA 0.406 4.961 4.550 0.009 0.000 0.343 325 Y C -0.598 175.204 175.900 -0.164 0.000 0.994 325 Y CA -1.176 56.867 58.100 -0.095 0.000 1.031 325 Y CB 1.470 39.805 38.460 -0.208 0.000 1.246 325 Y HN 0.568 nan 8.280 nan 0.000 0.449 326 K N 6.289 126.216 120.400 -0.790 0.000 2.281 326 K HA 0.348 4.673 4.320 0.010 0.000 0.272 326 K C -1.404 174.588 176.600 -1.013 0.000 1.048 326 K CA -0.462 55.449 56.287 -0.627 0.000 0.898 326 K CB 0.282 32.582 32.500 -0.333 0.000 1.128 326 K HN 0.564 nan 8.250 nan 0.000 0.460 327 F N 4.772 124.442 119.950 -0.467 0.000 2.543 327 F HA 0.041 4.573 4.527 0.009 0.000 0.375 327 F C 1.183 176.904 175.800 -0.131 0.000 1.075 327 F CA 0.064 57.898 58.000 -0.276 0.000 1.225 327 F CB 0.558 39.521 39.000 -0.061 0.000 1.099 327 F HN 0.465 nan 8.300 nan 0.000 0.561 328 L N 1.255 122.555 121.223 0.128 0.000 2.537 328 L HA 0.169 4.515 4.340 0.010 0.000 0.224 328 L C 0.367 177.296 176.870 0.099 0.000 1.065 328 L CA 0.202 55.088 54.840 0.076 0.000 0.860 328 L CB -0.114 41.962 42.059 0.027 0.000 1.086 328 L HN 0.438 nan 8.230 nan 0.000 0.482 329 Q N 1.312 121.261 119.800 0.248 0.000 2.337 329 Q HA 0.436 4.782 4.340 0.010 0.000 0.266 329 Q C -2.414 173.825 176.000 0.399 0.000 1.023 329 Q CA -1.911 53.988 55.803 0.160 0.000 0.829 329 Q CB 2.475 31.209 28.738 -0.007 0.000 1.306 329 Q HN -0.092 nan 8.270 nan 0.000 0.449 330 P HA 0.522 nan 4.420 nan 0.000 0.278 330 P C -0.011 177.524 177.300 0.392 0.000 1.266 330 P CA 0.193 63.507 63.100 0.357 0.000 0.807 330 P CB 1.118 32.992 31.700 0.289 0.000 1.094 331 G N -1.393 107.577 108.800 0.283 0.000 2.343 331 G HA2 -0.010 3.956 3.960 0.010 0.000 0.562 331 G HA3 -0.010 3.956 3.960 0.010 0.000 0.562 331 G C -1.313 173.693 174.900 0.178 0.000 1.269 331 G CA -0.601 44.604 45.100 0.175 0.000 1.011 331 G HN 0.417 nan 8.290 nan 0.000 0.498 332 V N 0.931 120.882 119.914 0.061 0.000 2.488 332 V HA 0.553 4.679 4.120 0.010 0.000 0.277 332 V C -0.231 175.887 176.094 0.040 0.000 1.046 332 V CA -0.024 62.312 62.300 0.060 0.000 0.986 332 V CB 0.438 32.220 31.823 -0.068 0.000 0.989 332 V HN 0.588 nan 8.190 nan 0.000 0.475 333 Y N 2.081 122.432 120.300 0.084 0.000 2.549 333 Y HA 0.759 5.315 4.550 0.010 0.000 0.339 333 Y C 0.365 176.376 175.900 0.183 0.000 1.053 333 Y CA -0.886 57.306 58.100 0.153 0.000 1.105 333 Y CB 1.918 40.532 38.460 0.257 0.000 1.258 333 Y HN 0.691 nan 8.280 nan 0.000 0.478 334 A N 1.664 124.697 122.820 0.355 0.000 2.330 334 A HA 0.584 4.910 4.320 0.010 0.000 0.327 334 A C -2.115 175.657 177.584 0.313 0.000 1.155 334 A CA -0.626 51.647 52.037 0.393 0.000 0.803 334 A CB 0.432 19.634 19.000 0.336 0.000 1.208 334 A HN 0.730 nan 8.150 nan 0.000 0.477 335 Y N 3.078 123.473 120.300 0.159 0.000 2.342 335 Y HA 0.520 5.076 4.550 0.011 0.000 0.338 335 Y C -0.207 175.801 175.900 0.180 0.000 0.965 335 Y CA -0.472 57.655 58.100 0.046 0.000 1.159 335 Y CB 1.335 39.750 38.460 -0.076 0.000 1.157 335 Y HN 0.794 nan 8.280 nan 0.000 0.486 336 V N 3.212 123.076 119.914 -0.085 0.000 3.001 336 V HA 0.531 4.657 4.120 0.010 0.000 0.314 336 V C -0.769 175.324 176.094 -0.002 0.000 1.099 336 V CA -1.232 61.113 62.300 0.075 0.000 0.989 336 V CB 1.920 33.721 31.823 -0.037 0.000 1.040 336 V HN 0.821 nan 8.190 nan 0.000 0.434 337 N N 1.811 120.590 118.700 0.132 0.000 2.420 337 N HA 0.073 4.819 4.740 0.010 0.000 0.262 337 N C 0.347 175.814 175.510 -0.072 0.000 1.144 337 N CA 0.176 53.239 53.050 0.020 0.000 0.952 337 N CB 0.165 38.667 38.487 0.025 0.000 1.081 337 N HN 0.958 nan 8.380 nan 0.000 0.480 338 H N 3.198 122.176 119.070 -0.154 0.000 2.669 338 H HA 0.071 4.633 4.556 0.009 0.000 0.297 338 H C -0.461 174.782 175.328 -0.142 0.000 1.071 338 H CA 0.027 55.970 56.048 -0.176 0.000 1.182 338 H CB -0.352 29.256 29.762 -0.256 0.000 1.343 338 H HN 0.624 nan 8.280 nan 0.000 0.582 339 N N 0.740 119.428 118.700 -0.021 0.000 2.437 339 N HA 0.048 4.794 4.740 0.010 0.000 0.243 339 N C 1.013 176.429 175.510 -0.157 0.000 1.041 339 N CA -0.306 52.711 53.050 -0.055 0.000 0.940 339 N CB 0.609 39.068 38.487 -0.046 0.000 1.133 339 N HN 0.204 nan 8.380 nan 0.000 0.506 340 L N 3.760 124.854 121.223 -0.214 0.000 2.275 340 L HA -0.093 4.253 4.340 0.010 0.000 0.215 340 L C 1.696 178.403 176.870 -0.272 0.000 1.119 340 L CA 0.654 55.323 54.840 -0.285 0.000 0.790 340 L CB -0.206 41.674 42.059 -0.299 0.000 0.919 340 L HN 0.733 nan 8.230 nan 0.000 0.443 341 I N -0.351 120.049 120.570 -0.283 0.000 2.252 341 I HA -0.238 3.937 4.170 0.010 0.000 0.245 341 I C 2.316 178.280 176.117 -0.253 0.000 1.102 341 I CA 1.295 62.361 61.300 -0.391 0.000 1.385 341 I CB -0.304 37.495 38.000 -0.334 0.000 1.064 341 I HN 0.271 nan 8.210 nan 0.000 0.414 342 E N 1.225 121.313 120.200 -0.186 0.000 2.106 342 E HA -0.158 4.198 4.350 0.010 0.000 0.192 342 E C 2.383 178.868 176.600 -0.192 0.000 0.984 342 E CA 1.202 57.504 56.400 -0.163 0.000 0.806 342 E CB -0.176 29.444 29.700 -0.132 0.000 0.750 342 E HN 0.512 nan 8.360 nan 0.000 0.458 343 A N 0.807 123.507 122.820 -0.201 0.000 1.898 343 A HA -0.100 4.226 4.320 0.010 0.000 0.216 343 A C 2.365 179.845 177.584 -0.172 0.000 1.181 343 A CA 1.183 53.093 52.037 -0.211 0.000 0.620 343 A CB -0.184 18.694 19.000 -0.203 0.000 0.819 343 A HN 0.115 nan 8.150 nan 0.000 0.442 344 V N -1.577 118.260 119.914 -0.128 0.000 2.690 344 V HA -0.047 4.079 4.120 0.010 0.000 0.240 344 V C 2.034 178.173 176.094 0.076 0.000 1.078 344 V CA 1.216 63.498 62.300 -0.032 0.000 1.102 344 V CB -0.896 30.930 31.823 0.005 0.000 0.800 344 V HN 0.699 nan 8.190 nan 0.000 0.479 345 H N -0.056 118.945 119.070 -0.116 0.000 2.502 345 H HA 0.045 4.607 4.556 0.009 0.000 0.283 345 H C 1.693 176.934 175.328 -0.146 0.000 1.015 345 H CA 0.685 56.667 56.048 -0.110 0.000 1.298 345 H CB 0.472 30.176 29.762 -0.096 0.000 1.411 345 H HN 0.244 nan 8.280 nan 0.000 0.556 346 K N -0.717 119.654 120.400 -0.050 0.000 2.370 346 K HA 0.156 4.482 4.320 0.010 0.000 0.194 346 K C 1.300 177.808 176.600 -0.153 0.000 1.070 346 K CA 0.817 57.016 56.287 -0.146 0.000 0.998 346 K CB 1.734 34.136 32.500 -0.164 0.000 0.911 346 K HN 0.423 nan 8.250 nan 0.000 0.533 347 G N 0.792 109.487 108.800 -0.175 0.000 2.318 347 G HA2 -0.173 3.792 3.960 0.010 0.000 0.172 347 G HA3 -0.173 3.792 3.960 0.010 0.000 0.172 347 G C 0.276 174.926 174.900 -0.416 0.000 1.002 347 G CA -0.086 44.884 45.100 -0.217 0.000 0.697 347 G HN 0.285 nan 8.290 nan 0.000 0.483 348 A N 1.302 123.809 122.820 -0.520 0.000 3.063 348 A HA 0.648 4.974 4.320 0.010 0.000 0.263 348 A C 0.448 177.566 177.584 -0.778 0.000 1.736 348 A CA 1.092 52.520 52.037 -1.015 0.000 1.408 348 A CB -0.378 18.218 19.000 -0.673 0.000 1.108 348 A HN 0.606 nan 8.150 nan 0.000 0.621 349 T N 0.700 114.916 114.554 -0.563 0.000 2.991 349 T HA 0.615 4.971 4.350 0.010 0.000 0.303 349 T C -0.329 174.416 174.700 0.075 0.000 1.015 349 T CA 0.089 62.143 62.100 -0.077 0.000 1.007 349 T CB 1.534 70.327 68.868 -0.126 0.000 1.034 349 T HN 0.813 nan 8.240 nan 0.000 0.446 350 A N 2.853 125.861 122.820 0.313 0.000 2.354 350 A HA 0.857 5.183 4.320 0.010 0.000 0.321 350 A C -1.076 176.558 177.584 0.084 0.000 1.125 350 A CA -0.710 51.408 52.037 0.136 0.000 0.799 350 A CB 0.949 20.049 19.000 0.167 0.000 1.293 350 A HN 0.966 nan 8.150 nan 0.000 0.452 351 H N -0.763 118.374 119.070 0.111 0.000 2.524 351 H HA 0.580 5.142 4.556 0.010 0.000 0.353 351 H C -1.023 174.354 175.328 0.082 0.000 1.136 351 H CA -0.988 55.128 56.048 0.113 0.000 1.193 351 H CB 2.045 31.858 29.762 0.085 0.000 1.558 351 H HN 0.404 nan 8.280 nan 0.000 0.515 352 V N 4.482 124.563 119.914 0.279 0.000 2.495 352 V HA 0.252 4.378 4.120 0.010 0.000 0.298 352 V C -0.307 175.875 176.094 0.146 0.000 1.031 352 V CA -0.791 61.602 62.300 0.155 0.000 0.871 352 V CB 1.592 33.508 31.823 0.155 0.000 0.988 352 V HN 0.518 nan 8.190 nan 0.000 0.432 353 L N 5.195 126.458 121.223 0.067 0.000 2.280 353 L HA 0.665 5.011 4.340 0.010 0.000 0.287 353 L C -0.724 176.151 176.870 0.008 0.000 1.023 353 L CA -0.627 54.254 54.840 0.068 0.000 0.819 353 L CB 1.648 43.744 42.059 0.061 0.000 1.212 353 L HN 0.384 nan 8.230 nan 0.000 0.420 354 V N 2.892 122.830 119.914 0.040 0.000 2.448 354 V HA 0.349 4.475 4.120 0.010 0.000 0.295 354 V C -0.011 176.126 176.094 0.073 0.000 1.025 354 V CA -0.709 61.570 62.300 -0.035 0.000 0.859 354 V CB 1.744 33.455 31.823 -0.187 0.000 0.988 354 V HN 0.832 nan 8.190 nan 0.000 0.431 355 E N 3.551 123.784 120.200 0.055 0.000 2.222 355 E HA 0.904 5.260 4.350 0.010 0.000 0.267 355 E C 0.118 176.774 176.600 0.092 0.000 0.963 355 E CA -0.441 56.009 56.400 0.083 0.000 0.837 355 E CB 2.539 32.278 29.700 0.064 0.000 1.183 355 E HN 0.968 nan 8.360 nan 0.000 0.403 356 G N 0.788 109.652 108.800 0.107 0.000 2.339 356 G HA2 -0.010 3.956 3.960 0.010 0.000 0.275 356 G HA3 -0.010 3.956 3.960 0.010 0.000 0.275 356 G C -1.549 173.430 174.900 0.131 0.000 1.323 356 G CA -0.940 44.223 45.100 0.105 0.000 0.927 356 G HN 0.525 nan 8.290 nan 0.000 0.486 357 E N 0.534 120.805 120.200 0.119 0.000 2.167 357 E HA 0.157 4.513 4.350 0.010 0.000 0.284 357 E C -0.351 176.348 176.600 0.165 0.000 1.016 357 E CA -0.696 55.787 56.400 0.138 0.000 0.817 357 E CB 1.682 31.438 29.700 0.093 0.000 1.080 357 E HN 0.501 nan 8.360 nan 0.000 0.397 358 W N 4.488 125.825 121.300 0.063 0.000 2.417 358 W HA -0.049 4.616 4.660 0.009 0.000 0.332 358 W C -0.479 176.075 176.519 0.059 0.000 1.413 358 W CA 0.505 57.889 57.345 0.065 0.000 1.299 358 W CB 0.495 29.985 29.460 0.051 0.000 1.304 358 W HN 0.471 nan 8.180 nan 0.000 0.565 359 D N 5.118 125.149 120.400 -0.616 0.000 2.427 359 D HA 0.069 4.714 4.640 0.010 0.000 0.226 359 D C 0.754 176.792 176.300 -0.437 0.000 1.076 359 D CA -0.180 53.604 54.000 -0.361 0.000 0.849 359 D CB 0.518 41.170 40.800 -0.247 0.000 1.052 359 D HN 0.247 nan 8.370 nan 0.000 0.515 360 N N 2.804 121.477 118.700 -0.045 0.000 2.459 360 N HA -0.128 4.618 4.740 0.010 0.000 0.181 360 N C 0.911 176.465 175.510 0.073 0.000 1.046 360 N CA 0.291 53.442 53.050 0.168 0.000 0.904 360 N CB 0.194 38.837 38.487 0.259 0.000 0.964 360 N HN 0.545 nan 8.380 nan 0.000 0.444 361 D N 0.703 121.103 120.400 0.001 0.000 2.104 361 D HA -0.086 4.559 4.640 0.010 0.000 0.194 361 D C 2.049 178.342 176.300 -0.012 0.000 0.994 361 D CA 0.872 54.871 54.000 -0.000 0.000 0.830 361 D CB -0.087 40.705 40.800 -0.015 0.000 0.959 361 D HN 0.172 nan 8.370 nan 0.000 0.452 362 L N -1.182 119.999 121.223 -0.070 0.000 2.046 362 L HA 0.000 4.346 4.340 0.010 0.000 0.208 362 L C 1.291 178.155 176.870 -0.011 0.000 1.077 362 L CA 0.601 55.401 54.840 -0.066 0.000 0.747 362 L CB -0.135 41.842 42.059 -0.137 0.000 0.896 362 L HN 0.160 nan 8.230 nan 0.000 0.432 363 M N -0.650 118.958 119.600 0.013 0.000 2.322 363 M HA 0.336 4.822 4.480 0.010 0.000 0.285 363 M C -1.693 174.816 176.300 0.348 0.000 1.119 363 M CA -0.442 54.968 55.300 0.184 0.000 0.953 363 M CB 2.393 35.151 32.600 0.264 0.000 1.701 363 M HN -0.148 nan 8.290 nan 0.000 0.479 364 E N 2.627 122.976 120.200 0.248 0.000 2.275 364 E HA 0.255 4.611 4.350 0.010 0.000 0.270 364 E C -1.644 175.037 176.600 0.135 0.000 0.882 364 E CA -0.461 56.071 56.400 0.219 0.000 0.758 364 E CB 2.203 31.994 29.700 0.152 0.000 1.195 364 E HN 0.699 nan 8.360 nan 0.000 0.419 365 Q N 4.640 124.493 119.800 0.089 0.000 2.402 365 Q HA 0.128 4.474 4.340 0.010 0.000 0.238 365 Q C 0.180 176.200 176.000 0.033 0.000 1.126 365 Q CA -0.190 55.637 55.803 0.039 0.000 0.904 365 Q CB 0.671 29.405 28.738 -0.008 0.000 1.357 365 Q HN 0.667 nan 8.270 nan 0.000 0.491 366 V N 3.638 123.575 119.914 0.038 0.000 2.307 366 V HA -0.112 4.014 4.120 0.010 0.000 0.245 366 V C 0.541 176.647 176.094 0.019 0.000 1.045 366 V CA 1.122 63.441 62.300 0.032 0.000 1.024 366 V CB 0.378 32.221 31.823 0.033 0.000 0.651 366 V HN 0.512 nan 8.190 nan 0.000 0.449 367 V N 0.275 120.198 119.914 0.014 0.000 2.447 367 V HA 0.703 4.828 4.120 0.010 0.000 0.292 367 V C 0.194 176.289 176.094 0.001 0.000 1.021 367 V CA -0.734 61.570 62.300 0.007 0.000 0.850 367 V CB 1.010 32.838 31.823 0.008 0.000 1.005 367 V HN 0.337 nan 8.190 nan 0.000 0.426 368 A N 6.650 129.467 122.820 -0.005 0.000 2.521 368 A HA 0.396 4.721 4.320 0.010 0.000 0.237 368 A C -2.006 175.573 177.584 -0.009 0.000 1.087 368 A CA -0.633 51.396 52.037 -0.013 0.000 0.777 368 A CB -0.461 18.527 19.000 -0.019 0.000 1.035 368 A HN 0.707 nan 8.150 nan 0.000 0.510 369 P HA 0.114 nan 4.420 nan 0.000 0.245 369 P C -0.606 176.689 177.300 -0.008 0.000 1.347 369 P CA 0.463 63.557 63.100 -0.009 0.000 1.314 369 P CB -0.132 31.561 31.700 -0.013 0.000 1.679 370 V N 3.223 123.133 119.914 -0.005 0.000 2.612 370 V HA 0.648 4.773 4.120 0.010 0.000 0.301 370 V C 0.929 177.021 176.094 -0.003 0.000 1.046 370 V CA -0.433 61.864 62.300 -0.004 0.000 0.946 370 V CB 1.577 33.399 31.823 -0.003 0.000 1.003 370 V HN 0.550 nan 8.190 nan 0.000 0.459 371 G N 4.502 113.300 108.800 -0.003 0.000 2.630 371 G HA2 0.327 4.293 3.960 0.010 0.000 0.236 371 G HA3 0.327 4.293 3.960 0.010 0.000 0.236 371 G C -0.300 174.599 174.900 -0.002 0.000 1.248 371 G CA -0.402 44.696 45.100 -0.003 0.000 0.844 371 G HN 0.546 nan 8.290 nan 0.000 0.588 372 L N 0.000 121.222 121.223 -0.001 0.000 2.949 372 L HA 0.000 4.346 4.340 0.010 0.000 0.249 372 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 372 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 372 L HN 0.000 nan 8.230 nan 0.000 0.502