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 3flk_1_A DATA FIRST_RESID 5 DATA SEQUENCE SFRIAAIPGD GIGLEVLPEG IRVLEAAALK HGLALEFDTF EWASCDYYLQ DATA SEQUENCE HGKXXPDDWA EQLKQYDAIY FGAVGWPDKV PDHISLWGSL LKFRREFDQY DATA SEQUENCE VNIRPVRLFP GVPCALANRK VGDIDFVVVR ENTEGEYSSL GGIXFENTEN DATA SEQUENCE EIVIQESIFT RRGVDRILKY AFDLAEKRER KHVTSATKSN GXAISXPYWD DATA SEQUENCE KRTEAXAAHY PHVSWDKQHI DILCARFVLQ PERFDVVVXA SNLFGDILSD DATA SEQUENCE LGPACAGTIG IAPSANLNPE RNFPSLFEPV HGSAPDIFGK NIANPIAXIW DATA SEQUENCE SGALXLEFLG QGDERYQRAH DDXLNAIERV IADGSVTPDX GGTLSTQQVG DATA SEQUENCE AAISDTLARL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.376 174.600 -0.374 0.000 1.055 5 S CA 0.000 58.049 58.200 -0.252 0.000 1.107 5 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 6 F N 3.191 123.129 119.950 -0.021 0.000 2.420 6 F HA 0.573 5.100 4.527 -0.000 0.000 0.342 6 F C 1.013 176.764 175.800 -0.081 0.000 1.113 6 F CA -0.543 57.424 58.000 -0.056 0.000 1.059 6 F CB 1.362 40.324 39.000 -0.063 0.000 1.128 6 F HN 0.392 nan 8.300 nan 0.000 0.475 7 R N 4.128 124.720 120.500 0.153 0.000 2.265 7 R HA 0.527 4.867 4.340 -0.000 0.000 0.319 7 R C -1.032 175.421 176.300 0.255 0.000 1.006 7 R CA -0.626 55.555 56.100 0.135 0.000 0.880 7 R CB 0.995 31.312 30.300 0.028 0.000 1.077 7 R HN 0.374 nan 8.270 nan 0.000 0.454 8 I N 2.388 123.040 120.570 0.136 0.000 2.378 8 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 8 I C 0.344 176.549 176.117 0.146 0.000 0.992 8 I CA -1.074 60.268 61.300 0.071 0.000 1.154 8 I CB 1.424 39.233 38.000 -0.320 0.000 1.315 8 I HN 0.621 nan 8.210 nan 0.000 0.448 9 A N 5.700 128.526 122.820 0.011 0.000 2.343 9 A HA 0.703 5.023 4.320 -0.000 0.000 0.305 9 A C 0.399 178.061 177.584 0.130 0.000 1.308 9 A CA -0.440 51.507 52.037 -0.150 0.000 0.949 9 A CB 0.015 18.755 19.000 -0.434 0.000 1.148 9 A HN 0.829 nan 8.150 nan 0.000 0.545 10 A N 3.594 126.536 122.820 0.203 0.000 2.276 10 A HA 0.660 4.980 4.320 -0.000 0.000 0.300 10 A C -0.265 177.381 177.584 0.104 0.000 1.235 10 A CA -0.274 51.900 52.037 0.228 0.000 0.867 10 A CB -0.150 19.009 19.000 0.266 0.000 1.137 10 A HN 0.766 nan 8.150 nan 0.000 0.527 11 I N 5.514 126.122 120.570 0.063 0.000 2.521 11 I HA 0.263 4.433 4.170 -0.000 0.000 0.277 11 I C -1.723 174.303 176.117 -0.153 0.000 1.054 11 I CA -1.755 59.543 61.300 -0.005 0.000 1.117 11 I CB 2.302 40.371 38.000 0.115 0.000 1.217 11 I HN 0.482 nan 8.210 nan 0.000 0.469 12 P HA -0.066 nan 4.420 nan 0.000 0.217 12 P C 1.052 178.131 177.300 -0.369 0.000 1.150 12 P CA 1.642 64.584 63.100 -0.264 0.000 0.832 12 P CB 0.692 32.295 31.700 -0.161 0.000 0.787 13 G N 0.463 109.108 108.800 -0.258 0.000 2.523 13 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.271 13 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.271 13 G C -0.801 173.986 174.900 -0.188 0.000 1.146 13 G CA 0.281 45.255 45.100 -0.210 0.000 0.961 13 G HN 0.301 nan 8.290 nan 0.000 0.549 14 D N 1.398 121.683 120.400 -0.192 0.000 2.340 14 D HA 0.567 5.207 4.640 -0.000 0.000 0.243 14 D C 1.188 177.306 176.300 -0.303 0.000 0.988 14 D CA 1.110 54.973 54.000 -0.229 0.000 0.959 14 D CB 0.829 41.593 40.800 -0.060 0.000 1.226 14 D HN 1.688 nan 8.370 nan 0.000 0.509 15 G N 0.950 109.380 108.800 -0.618 0.000 2.634 15 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.309 15 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.309 15 G C 1.197 175.835 174.900 -0.436 0.000 1.265 15 G CA 0.694 45.341 45.100 -0.755 0.000 0.998 15 G HN 0.725 nan 8.290 nan 0.000 0.551 16 I N -0.115 120.460 120.570 0.008 0.000 2.916 16 I HA 0.232 4.402 4.170 -0.000 0.000 0.267 16 I C 2.366 178.513 176.117 0.049 0.000 1.263 16 I CA 1.858 63.243 61.300 0.143 0.000 1.471 16 I CB -0.785 37.274 38.000 0.099 0.000 1.089 16 I HN 0.643 nan 8.210 nan 0.000 0.468 17 G N 2.197 110.972 108.800 -0.043 0.000 2.450 17 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 17 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 17 G C 1.602 176.433 174.900 -0.115 0.000 1.130 17 G CA 0.934 45.960 45.100 -0.124 0.000 0.760 17 G HN 0.489 nan 8.290 nan 0.000 0.557 18 L N -0.230 120.943 121.223 -0.083 0.000 2.217 18 L HA 0.062 4.402 4.340 -0.000 0.000 0.211 18 L C 2.739 179.636 176.870 0.045 0.000 1.107 18 L CA 0.848 55.674 54.840 -0.023 0.000 0.783 18 L CB -0.157 41.907 42.059 0.008 0.000 0.919 18 L HN 0.271 nan 8.230 nan 0.000 0.442 19 E N -0.367 119.889 120.200 0.092 0.000 2.102 19 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 19 E C 2.199 178.818 176.600 0.031 0.000 0.971 19 E CA 1.268 57.716 56.400 0.079 0.000 0.821 19 E CB 0.104 29.874 29.700 0.117 0.000 0.777 19 E HN 0.421 nan 8.360 nan 0.000 0.460 20 V N -0.334 119.595 119.914 0.024 0.000 2.649 20 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 20 V C 2.254 178.336 176.094 -0.021 0.000 1.054 20 V CA 0.656 62.968 62.300 0.019 0.000 1.073 20 V CB -0.426 31.438 31.823 0.068 0.000 0.699 20 V HN 0.098 nan 8.190 nan 0.000 0.463 21 L N 1.498 122.678 121.223 -0.072 0.000 2.012 21 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 21 L C 0.043 176.885 176.870 -0.046 0.000 1.073 21 L CA 2.634 57.402 54.840 -0.120 0.000 0.748 21 L CB -1.602 40.358 42.059 -0.165 0.000 0.891 21 L HN 0.281 nan 8.230 nan 0.000 0.431 22 P HA -0.134 nan 4.420 nan 0.000 0.219 22 P C 1.174 178.457 177.300 -0.029 0.000 1.146 22 P CA 1.183 64.257 63.100 -0.043 0.000 0.808 22 P CB -0.057 31.622 31.700 -0.034 0.000 0.779 23 E N -0.636 119.560 120.200 -0.006 0.000 2.107 23 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 23 E C 2.312 178.935 176.600 0.039 0.000 0.982 23 E CA 1.395 57.801 56.400 0.009 0.000 0.809 23 E CB -1.358 28.352 29.700 0.016 0.000 0.756 23 E HN 0.240 nan 8.360 nan 0.000 0.459 24 G N 1.537 110.389 108.800 0.086 0.000 2.421 24 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 24 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 24 G C 1.779 176.778 174.900 0.164 0.000 1.171 24 G CA 0.748 45.980 45.100 0.220 0.000 0.775 24 G HN 0.209 nan 8.290 nan 0.000 0.543 25 I N 0.139 120.747 120.570 0.063 0.000 2.226 25 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 25 I C 2.818 178.818 176.117 -0.195 0.000 1.100 25 I CA 1.162 62.312 61.300 -0.250 0.000 1.374 25 I CB -0.244 37.495 38.000 -0.434 0.000 1.057 25 I HN 0.119 nan 8.210 nan 0.000 0.413 26 R N 0.880 121.323 120.500 -0.096 0.000 2.094 26 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 26 R C 2.269 178.550 176.300 -0.032 0.000 1.137 26 R CA 2.115 58.179 56.100 -0.060 0.000 0.943 26 R CB -0.276 30.003 30.300 -0.035 0.000 0.850 26 R HN 0.184 nan 8.270 nan 0.000 0.433 27 V N 1.293 121.202 119.914 -0.009 0.000 2.427 27 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 27 V C 2.391 178.494 176.094 0.015 0.000 1.051 27 V CA 1.511 63.815 62.300 0.006 0.000 1.048 27 V CB -0.393 31.441 31.823 0.019 0.000 0.666 27 V HN 0.335 nan 8.190 nan 0.000 0.456 28 L N -0.296 120.937 121.223 0.016 0.000 2.046 28 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 28 L C 2.591 179.511 176.870 0.083 0.000 1.077 28 L CA 1.698 56.570 54.840 0.053 0.000 0.747 28 L CB -0.544 41.566 42.059 0.085 0.000 0.896 28 L HN 0.371 nan 8.230 nan 0.000 0.432 29 E N -0.095 120.131 120.200 0.043 0.000 2.106 29 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 29 E C 2.281 178.904 176.600 0.040 0.000 0.984 29 E CA 1.014 57.452 56.400 0.063 0.000 0.806 29 E CB -0.110 29.598 29.700 0.012 0.000 0.750 29 E HN 0.496 nan 8.360 nan 0.000 0.458 30 A N 1.338 124.169 122.820 0.019 0.000 1.930 30 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 30 A C 2.356 179.954 177.584 0.024 0.000 1.175 30 A CA 1.499 53.543 52.037 0.011 0.000 0.627 30 A CB -0.491 18.509 19.000 -0.000 0.000 0.815 30 A HN 0.287 nan 8.150 nan 0.000 0.443 31 A N -0.121 122.727 122.820 0.046 0.000 1.930 31 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 31 A C 2.478 180.115 177.584 0.088 0.000 1.175 31 A CA 1.903 53.994 52.037 0.091 0.000 0.627 31 A CB -0.924 18.116 19.000 0.066 0.000 0.815 31 A HN 0.979 nan 8.150 nan 0.000 0.443 32 A N -0.384 122.468 122.820 0.052 0.000 1.877 32 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 32 A C 2.143 179.736 177.584 0.016 0.000 1.186 32 A CA 1.703 53.757 52.037 0.029 0.000 0.620 32 A CB -0.654 18.390 19.000 0.073 0.000 0.822 32 A HN 0.676 nan 8.150 nan 0.000 0.443 33 L N -0.059 121.173 121.223 0.015 0.000 2.017 33 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 33 L C 2.333 179.175 176.870 -0.046 0.000 1.073 33 L CA 2.655 57.490 54.840 -0.009 0.000 0.745 33 L CB -0.466 41.588 42.059 -0.008 0.000 0.894 33 L HN 0.440 nan 8.230 nan 0.000 0.432 34 K N -1.756 118.600 120.400 -0.072 0.000 2.057 34 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 34 K C 1.431 177.824 176.600 -0.344 0.000 1.049 34 K CA 1.522 57.683 56.287 -0.210 0.000 0.931 34 K CB -0.106 32.244 32.500 -0.249 0.000 0.714 34 K HN 0.558 nan 8.250 nan 0.000 0.440 35 H N -1.626 117.406 119.070 -0.064 0.000 2.594 35 H HA 0.147 4.703 4.556 -0.000 0.000 0.279 35 H C 0.578 175.849 175.328 -0.095 0.000 1.042 35 H CA 0.619 56.618 56.048 -0.082 0.000 1.177 35 H CB 1.160 30.855 29.762 -0.112 0.000 1.524 35 H HN 0.487 nan 8.280 nan 0.000 0.537 36 G N 1.862 110.659 108.800 -0.006 0.000 2.221 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 36 G C 0.160 175.039 174.900 -0.035 0.000 1.041 36 G CA 0.078 45.168 45.100 -0.017 0.000 0.807 36 G HN 0.262 nan 8.290 nan 0.000 0.502 37 L N -0.240 120.934 121.223 -0.081 0.000 2.417 37 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 37 L C 0.942 177.818 176.870 0.010 0.000 1.158 37 L CA -0.150 54.610 54.840 -0.134 0.000 0.819 37 L CB 1.356 43.212 42.059 -0.339 0.000 1.112 37 L HN 0.313 nan 8.230 nan 0.000 0.458 38 A N 5.387 128.258 122.820 0.084 0.000 2.280 38 A HA 0.710 5.030 4.320 -0.000 0.000 0.320 38 A C -0.525 177.124 177.584 0.109 0.000 1.366 38 A CA -0.383 51.696 52.037 0.070 0.000 0.938 38 A CB 0.045 19.058 19.000 0.022 0.000 1.157 38 A HN 0.632 nan 8.150 nan 0.000 0.536 39 L N 1.672 122.941 121.223 0.076 0.000 2.365 39 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 39 L C -0.057 176.770 176.870 -0.071 0.000 1.000 39 L CA -0.423 54.409 54.840 -0.013 0.000 0.819 39 L CB 2.298 44.329 42.059 -0.048 0.000 1.284 39 L HN 0.785 nan 8.230 nan 0.000 0.418 40 E N 2.282 122.373 120.200 -0.182 0.000 2.218 40 E HA 0.483 4.833 4.350 -0.000 0.000 0.263 40 E C -1.725 174.774 176.600 -0.169 0.000 0.879 40 E CA -0.570 55.788 56.400 -0.070 0.000 0.762 40 E CB 1.407 31.115 29.700 0.013 0.000 1.166 40 E HN 0.315 nan 8.360 nan 0.000 0.415 41 F N 2.639 122.656 119.950 0.111 0.000 2.420 41 F HA 0.368 4.894 4.527 -0.000 0.000 0.342 41 F C 0.165 176.010 175.800 0.075 0.000 1.113 41 F CA -0.614 57.449 58.000 0.105 0.000 1.059 41 F CB 1.313 40.356 39.000 0.072 0.000 1.128 41 F HN 0.255 nan 8.300 nan 0.000 0.475 42 D N 1.659 122.185 120.400 0.211 0.000 2.505 42 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 42 D C -0.637 175.526 176.300 -0.229 0.000 1.082 42 D CA -0.329 53.660 54.000 -0.018 0.000 0.839 42 D CB 2.189 43.000 40.800 0.020 0.000 1.317 42 D HN 0.357 nan 8.370 nan 0.000 0.497 43 T N 2.054 116.420 114.554 -0.313 0.000 2.795 43 T HA 0.468 4.818 4.350 -0.000 0.000 0.282 43 T C -0.201 174.157 174.700 -0.570 0.000 0.980 43 T CA -0.370 61.556 62.100 -0.291 0.000 1.012 43 T CB 0.374 69.162 68.868 -0.134 0.000 0.936 43 T HN 0.075 nan 8.240 nan 0.000 0.457 44 F N 1.493 121.265 119.950 -0.297 0.000 2.469 44 F HA 0.383 4.910 4.527 -0.000 0.000 0.332 44 F C 1.426 176.932 175.800 -0.490 0.000 1.103 44 F CA -0.924 56.748 58.000 -0.547 0.000 0.979 44 F CB 1.651 39.965 39.000 -1.144 0.000 1.137 44 F HN 0.482 nan 8.300 nan 0.000 0.463 45 E N 2.407 122.492 120.200 -0.192 0.000 2.442 45 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 45 E C 0.517 177.126 176.600 0.015 0.000 1.030 45 E CA 0.200 56.581 56.400 -0.032 0.000 0.869 45 E CB 0.086 29.855 29.700 0.115 0.000 0.857 45 E HN 0.566 nan 8.360 nan 0.000 0.505 46 W N 0.478 121.747 121.300 -0.052 0.000 1.870 46 W HA 0.506 5.166 4.660 -0.000 0.000 0.428 46 W C 0.726 177.183 176.519 -0.103 0.000 1.853 46 W CA -0.394 56.740 57.345 -0.352 0.000 2.054 46 W CB -0.320 28.547 29.460 -0.989 0.000 1.431 46 W HN -0.001 nan 8.180 nan 0.000 0.739 47 A N 1.182 124.170 122.820 0.280 0.000 2.687 47 A HA -0.095 4.225 4.320 -0.000 0.000 0.299 47 A C 0.147 177.828 177.584 0.162 0.000 1.497 47 A CA 1.249 53.407 52.037 0.202 0.000 0.751 47 A CB -2.230 16.957 19.000 0.311 0.000 1.048 47 A HN 1.381 nan 8.150 nan 0.000 0.464 48 S N -2.805 112.997 115.700 0.169 0.000 2.579 48 S HA 0.594 5.064 4.470 -0.000 0.000 0.272 48 S C 0.717 175.425 174.600 0.181 0.000 1.141 48 S CA -0.178 58.096 58.200 0.124 0.000 0.843 48 S CB 1.366 64.615 63.200 0.082 0.000 1.122 48 S HN 0.946 nan 8.310 nan 0.000 0.468 49 C N 0.858 120.219 119.300 0.102 0.000 2.448 49 C HA 0.049 4.509 4.460 -0.000 0.000 0.280 49 C C 2.130 177.215 174.990 0.157 0.000 1.398 49 C CA 0.727 59.822 59.018 0.129 0.000 1.774 49 C CB -1.396 26.397 27.740 0.088 0.000 1.888 49 C HN 0.938 nan 8.230 nan 0.000 0.519 50 D N -0.284 120.168 120.400 0.087 0.000 2.117 50 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 50 D C 1.709 178.125 176.300 0.192 0.000 0.987 50 D CA 1.185 55.237 54.000 0.086 0.000 0.829 50 D CB -0.403 40.414 40.800 0.028 0.000 0.961 50 D HN 0.616 nan 8.370 nan 0.000 0.460 51 Y N -0.367 120.038 120.300 0.175 0.000 2.224 51 Y HA -0.264 4.286 4.550 -0.000 0.000 0.289 51 Y C 2.185 178.259 175.900 0.290 0.000 1.146 51 Y CA 1.319 59.590 58.100 0.284 0.000 1.182 51 Y CB -0.291 38.344 38.460 0.290 0.000 0.983 51 Y HN 0.013 nan 8.280 nan 0.000 0.524 52 Y N -0.015 120.431 120.300 0.242 0.000 2.200 52 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 52 Y C 1.961 177.883 175.900 0.037 0.000 1.137 52 Y CA 1.785 59.966 58.100 0.135 0.000 1.163 52 Y CB -0.365 38.158 38.460 0.107 0.000 0.988 52 Y HN 0.083 nan 8.280 nan 0.000 0.518 53 L N 0.013 121.331 121.223 0.159 0.000 2.275 53 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 53 L C 2.472 179.276 176.870 -0.110 0.000 1.119 53 L CA 1.505 56.371 54.840 0.043 0.000 0.790 53 L CB -0.402 41.702 42.059 0.075 0.000 0.919 53 L HN 0.346 nan 8.230 nan 0.000 0.443 54 Q N -1.117 118.571 119.800 -0.185 0.000 2.259 54 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 54 Q C 1.731 177.373 176.000 -0.597 0.000 0.938 54 Q CA 0.723 56.286 55.803 -0.400 0.000 0.872 54 Q CB 0.404 28.843 28.738 -0.499 0.000 0.971 54 Q HN 0.581 nan 8.270 nan 0.000 0.494 55 H N -2.289 116.564 119.070 -0.362 0.000 2.874 55 H HA 0.246 4.802 4.556 -0.000 0.000 0.264 55 H C 0.969 176.104 175.328 -0.322 0.000 1.007 55 H CA 0.773 56.604 56.048 -0.362 0.000 1.207 55 H CB 1.605 31.036 29.762 -0.551 0.000 1.487 55 H HN 0.478 nan 8.280 nan 0.000 0.505 56 G N 1.946 110.515 108.800 -0.384 0.000 2.179 56 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.260 56 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.260 56 G C 0.398 174.919 174.900 -0.631 0.000 0.977 56 G CA 0.820 45.566 45.100 -0.589 0.000 0.641 56 G HN 0.543 nan 8.290 nan 0.000 0.533 61 D N 0.240 120.630 120.400 -0.018 0.000 2.221 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 61 D C 0.848 177.114 176.300 -0.057 0.000 0.982 61 D CA 1.660 55.672 54.000 0.020 0.000 0.857 61 D CB -0.033 40.766 40.800 -0.002 0.000 0.934 61 D HN 0.576 nan 8.370 nan 0.000 0.475 62 D N -0.060 120.273 120.400 -0.111 0.000 2.460 62 D HA -0.062 4.577 4.640 -0.000 0.000 0.229 62 D C 1.795 177.965 176.300 -0.217 0.000 1.170 62 D CA -0.465 53.433 54.000 -0.170 0.000 0.827 62 D CB -1.136 39.612 40.800 -0.088 0.000 0.973 62 D HN 0.451 nan 8.370 nan 0.000 0.496 63 W N 0.731 121.866 121.300 -0.275 0.000 2.338 63 W HA -0.125 4.535 4.660 -0.000 0.000 0.304 63 W C 1.283 177.801 176.519 -0.001 0.000 1.212 63 W CA 1.247 58.386 57.345 -0.344 0.000 1.264 63 W CB -1.133 28.055 29.460 -0.453 0.000 1.142 63 W HN 0.110 nan 8.180 nan 0.000 0.512 64 A N 1.368 123.621 122.820 -0.945 0.000 1.930 64 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 64 A C 2.141 179.673 177.584 -0.086 0.000 1.175 64 A CA 1.844 53.463 52.037 -0.696 0.000 0.627 64 A CB -1.055 17.230 19.000 -1.193 0.000 0.815 64 A HN 0.482 nan 8.150 nan 0.000 0.443 65 E N -0.142 119.973 120.200 -0.142 0.000 2.085 65 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 65 E C 2.109 178.765 176.600 0.094 0.000 0.994 65 E CA 1.535 57.928 56.400 -0.010 0.000 0.801 65 E CB -0.165 29.512 29.700 -0.039 0.000 0.743 65 E HN 0.776 nan 8.360 nan 0.000 0.453 66 Q N -0.039 119.842 119.800 0.134 0.000 2.083 66 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 66 Q C 2.418 178.647 176.000 0.381 0.000 0.969 66 Q CA 1.112 57.076 55.803 0.268 0.000 0.838 66 Q CB 0.042 28.958 28.738 0.297 0.000 0.900 66 Q HN 0.368 nan 8.270 nan 0.000 0.436 67 L N 0.440 121.879 121.223 0.361 0.000 2.313 67 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 67 L C 2.062 179.124 176.870 0.320 0.000 1.119 67 L CA 0.614 55.688 54.840 0.390 0.000 0.809 67 L CB -0.173 42.148 42.059 0.438 0.000 0.933 67 L HN 0.114 nan 8.230 nan 0.000 0.449 68 K N 0.019 120.553 120.400 0.223 0.000 2.362 68 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 68 K C 1.627 178.265 176.600 0.063 0.000 1.046 68 K CA 0.625 56.952 56.287 0.067 0.000 0.952 68 K CB 0.151 32.699 32.500 0.080 0.000 0.753 68 K HN 0.310 nan 8.250 nan 0.000 0.466 69 Q N -0.590 119.275 119.800 0.109 0.000 2.444 69 Q HA 0.004 4.344 4.340 -0.000 0.000 0.206 69 Q C -0.196 175.678 176.000 -0.210 0.000 0.948 69 Q CA 0.736 56.505 55.803 -0.057 0.000 0.946 69 Q CB -0.021 28.653 28.738 -0.106 0.000 1.027 69 Q HN 0.297 nan 8.270 nan 0.000 0.513 70 Y N -0.149 120.192 120.300 0.068 0.000 2.487 70 Y HA 0.200 4.750 4.550 -0.000 0.000 0.337 70 Y C 1.231 177.162 175.900 0.052 0.000 1.076 70 Y CA -0.884 57.264 58.100 0.080 0.000 1.115 70 Y CB 1.329 39.861 38.460 0.121 0.000 1.235 70 Y HN -0.116 nan 8.280 nan 0.000 0.468 71 D N 1.038 121.577 120.400 0.232 0.000 2.194 71 D HA 0.162 4.802 4.640 -0.000 0.000 0.204 71 D C 0.158 176.549 176.300 0.152 0.000 0.964 71 D CA 0.996 55.102 54.000 0.177 0.000 0.846 71 D CB 0.444 41.404 40.800 0.268 0.000 0.962 71 D HN 0.511 nan 8.370 nan 0.000 0.490 72 A N -0.083 122.845 122.820 0.180 0.000 2.601 72 A HA 0.595 4.915 4.320 -0.000 0.000 0.291 72 A C -1.559 176.142 177.584 0.196 0.000 1.075 72 A CA -0.654 51.507 52.037 0.206 0.000 0.671 72 A CB 0.994 20.156 19.000 0.270 0.000 1.277 72 A HN -0.006 nan 8.150 nan 0.000 0.417 73 I N 0.984 121.677 120.570 0.206 0.000 2.378 73 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 73 I C -1.289 175.037 176.117 0.349 0.000 0.992 73 I CA -0.491 60.900 61.300 0.152 0.000 1.154 73 I CB 1.519 39.477 38.000 -0.070 0.000 1.315 73 I HN 0.628 nan 8.210 nan 0.000 0.448 74 Y N 7.577 127.990 120.300 0.189 0.000 2.417 74 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 74 Y C -1.277 174.753 175.900 0.217 0.000 0.961 74 Y CA -1.378 56.862 58.100 0.234 0.000 1.215 74 Y CB 0.833 39.440 38.460 0.244 0.000 1.120 74 Y HN 0.398 nan 8.280 nan 0.000 0.499 75 F N 4.611 124.523 119.950 -0.063 0.000 2.495 75 F HA 0.644 5.171 4.527 -0.000 0.000 0.327 75 F C 0.676 176.368 175.800 -0.180 0.000 1.103 75 F CA -0.386 57.556 58.000 -0.097 0.000 0.949 75 F CB 1.703 40.688 39.000 -0.024 0.000 1.142 75 F HN 0.540 nan 8.300 nan 0.000 0.457 76 G N 3.100 111.359 108.800 -0.902 0.000 2.648 76 G HA2 0.495 4.455 3.960 -0.000 0.000 0.217 76 G HA3 0.495 4.455 3.960 -0.000 0.000 0.217 76 G C -0.598 173.861 174.900 -0.735 0.000 1.386 76 G CA 0.481 45.174 45.100 -0.678 0.000 0.920 76 G HN 1.113 nan 8.290 nan 0.000 0.540 77 A N -2.301 120.015 122.820 -0.840 0.000 2.597 77 A HA 0.598 4.918 4.320 -0.000 0.000 0.292 77 A C -1.853 175.593 177.584 -0.231 0.000 1.057 77 A CA -0.223 51.588 52.037 -0.376 0.000 0.674 77 A CB 1.450 20.397 19.000 -0.089 0.000 1.278 77 A HN 1.318 nan 8.150 nan 0.000 0.416 78 V N 0.395 120.350 119.914 0.069 0.000 2.709 78 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 78 V C -0.006 176.125 176.094 0.061 0.000 1.062 78 V CA 0.984 63.346 62.300 0.102 0.000 0.901 78 V CB 1.688 33.651 31.823 0.232 0.000 1.003 78 V HN 2.658 nan 8.190 nan 0.000 0.425 79 G N 5.350 114.191 108.800 0.069 0.000 2.326 79 G HA2 0.179 4.139 3.960 -0.000 0.000 0.299 79 G HA3 0.179 4.139 3.960 -0.000 0.000 0.299 79 G C -1.571 173.448 174.900 0.199 0.000 1.643 79 G CA -0.336 44.806 45.100 0.070 0.000 0.916 79 G HN 1.187 nan 8.290 nan 0.000 0.700 80 W N 5.893 127.141 121.300 -0.087 0.000 2.183 80 W HA 0.327 4.987 4.660 -0.000 0.000 0.289 80 W C -2.223 174.259 176.519 -0.061 0.000 1.029 80 W CA -1.795 55.507 57.345 -0.073 0.000 1.264 80 W CB 1.996 31.412 29.460 -0.074 0.000 1.232 80 W HN 0.513 nan 8.180 nan 0.000 0.311 81 P HA -0.203 nan 4.420 nan 0.000 0.222 81 P C 1.052 178.275 177.300 -0.129 0.000 1.147 81 P CA 1.584 64.598 63.100 -0.144 0.000 0.790 81 P CB 0.251 31.856 31.700 -0.159 0.000 0.780 82 D N -0.282 119.978 120.400 -0.232 0.000 2.218 82 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 82 D C 1.765 178.111 176.300 0.077 0.000 0.976 82 D CA 1.256 55.204 54.000 -0.087 0.000 0.853 82 D CB 0.099 40.832 40.800 -0.113 0.000 0.939 82 D HN -0.026 nan 8.370 nan 0.000 0.481 83 K N -1.005 119.501 120.400 0.178 0.000 2.424 83 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 83 K C -0.481 176.180 176.600 0.101 0.000 1.190 83 K CA 0.173 56.573 56.287 0.189 0.000 0.935 83 K CB 2.022 34.695 32.500 0.288 0.000 1.087 83 K HN -0.017 nan 8.250 nan 0.000 0.524 84 V N 3.383 123.324 119.914 0.045 0.000 2.623 84 V HA 0.275 4.395 4.120 -0.000 0.000 0.304 84 V C -2.677 173.336 176.094 -0.136 0.000 1.054 84 V CA -2.203 60.033 62.300 -0.107 0.000 0.882 84 V CB 2.069 33.741 31.823 -0.252 0.000 1.002 84 V HN -0.049 nan 8.190 nan 0.000 0.424 85 P HA 0.070 nan 4.420 nan 0.000 0.265 85 P C 0.229 177.404 177.300 -0.209 0.000 1.187 85 P CA 0.198 63.196 63.100 -0.170 0.000 0.766 85 P CB 0.644 32.196 31.700 -0.248 0.000 0.820 86 D N 0.849 121.202 120.400 -0.079 0.000 2.178 86 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 86 D C 1.699 177.989 176.300 -0.017 0.000 0.980 86 D CA 1.383 55.354 54.000 -0.048 0.000 0.842 86 D CB -0.405 40.390 40.800 -0.009 0.000 0.948 86 D HN 0.624 nan 8.370 nan 0.000 0.472 87 H N -0.008 119.061 119.070 -0.001 0.000 2.428 87 H HA 0.038 4.594 4.556 -0.000 0.000 0.296 87 H C 2.261 177.649 175.328 0.100 0.000 1.062 87 H CA 0.519 56.623 56.048 0.094 0.000 1.350 87 H CB -0.522 29.240 29.762 0.001 0.000 1.403 87 H HN 0.168 nan 8.280 nan 0.000 0.533 88 I N 1.923 122.145 120.570 -0.579 0.000 2.233 88 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 88 I C 2.874 178.850 176.117 -0.236 0.000 1.093 88 I CA 1.383 62.445 61.300 -0.398 0.000 1.380 88 I CB -0.250 37.433 38.000 -0.528 0.000 1.067 88 I HN 0.339 nan 8.210 nan 0.000 0.413 89 S N 1.192 116.739 115.700 -0.256 0.000 2.356 89 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 89 S C 2.005 176.523 174.600 -0.136 0.000 1.032 89 S CA 0.954 59.041 58.200 -0.189 0.000 1.005 89 S CB -0.883 62.231 63.200 -0.143 0.000 0.867 89 S HN 0.313 nan 8.310 nan 0.000 0.449 90 L N 0.091 121.246 121.223 -0.114 0.000 2.027 90 L HA 0.191 4.531 4.340 -0.000 0.000 0.206 90 L C 2.252 178.950 176.870 -0.287 0.000 1.074 90 L CA 1.528 56.248 54.840 -0.201 0.000 0.745 90 L CB -0.732 41.190 42.059 -0.228 0.000 0.898 90 L HN 0.387 nan 8.230 nan 0.000 0.433 91 W N -0.675 120.500 121.300 -0.209 0.000 2.519 91 W HA 0.049 4.708 4.660 -0.000 0.000 0.266 91 W C 2.287 178.660 176.519 -0.243 0.000 1.253 91 W CA 0.990 58.214 57.345 -0.201 0.000 1.274 91 W CB -0.560 28.822 29.460 -0.130 0.000 1.114 91 W HN 0.252 nan 8.180 nan 0.000 0.596 92 G N -1.143 107.623 108.800 -0.056 0.000 2.985 92 G HA2 0.038 3.997 3.960 -0.000 0.000 0.209 92 G HA3 0.038 3.997 3.960 -0.000 0.000 0.209 92 G C 1.094 175.773 174.900 -0.367 0.000 1.165 92 G CA 1.069 46.084 45.100 -0.143 0.000 0.776 92 G HN 0.267 nan 8.290 nan 0.000 0.541 93 S N -0.673 114.728 115.700 -0.498 0.000 4.163 93 S HA 0.176 4.646 4.470 -0.000 0.000 0.164 93 S C 1.703 175.581 174.600 -1.204 0.000 0.896 93 S CA 0.455 58.156 58.200 -0.830 0.000 1.125 93 S CB -0.329 62.586 63.200 -0.475 0.000 1.698 93 S HN 0.105 nan 8.310 nan 0.000 0.817 94 L N 1.542 122.260 121.223 -0.841 0.000 2.046 94 L HA 0.222 4.562 4.340 -0.000 0.000 0.208 94 L C 2.140 178.647 176.870 -0.606 0.000 1.077 94 L CA 1.643 56.024 54.840 -0.765 0.000 0.747 94 L CB -1.086 40.649 42.059 -0.540 0.000 0.896 94 L HN 0.444 nan 8.230 nan 0.000 0.432 95 L N -0.453 120.412 121.223 -0.597 0.000 2.141 95 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 95 L C 2.466 179.064 176.870 -0.453 0.000 1.094 95 L CA 1.532 56.028 54.840 -0.574 0.000 0.763 95 L CB -0.921 40.598 42.059 -0.899 0.000 0.908 95 L HN 0.288 nan 8.230 nan 0.000 0.437 96 K N -1.514 118.569 120.400 -0.529 0.000 2.057 96 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 96 K C 2.086 178.451 176.600 -0.392 0.000 1.050 96 K CA 1.093 57.105 56.287 -0.459 0.000 0.935 96 K CB -0.234 31.862 32.500 -0.673 0.000 0.715 96 K HN 0.084 nan 8.250 nan 0.000 0.439 97 F N 1.502 121.112 119.950 -0.568 0.000 2.069 97 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 97 F C 2.334 177.971 175.800 -0.272 0.000 1.113 97 F CA 1.266 58.995 58.000 -0.451 0.000 1.214 97 F CB -0.867 37.897 39.000 -0.393 0.000 0.978 97 F HN -0.037 nan 8.300 nan 0.000 0.474 98 R N -0.200 120.255 120.500 -0.075 0.000 2.081 98 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 98 R C 2.325 178.582 176.300 -0.072 0.000 1.131 98 R CA 1.520 57.566 56.100 -0.090 0.000 0.960 98 R CB -0.254 29.949 30.300 -0.161 0.000 0.856 98 R HN 0.288 nan 8.270 nan 0.000 0.436 99 R N 0.075 120.509 120.500 -0.110 0.000 2.090 99 R HA -0.001 4.339 4.340 -0.000 0.000 0.219 99 R C 1.996 178.246 176.300 -0.083 0.000 1.100 99 R CA 0.863 56.917 56.100 -0.077 0.000 0.991 99 R CB 0.023 30.277 30.300 -0.078 0.000 0.893 99 R HN 0.256 nan 8.270 nan 0.000 0.443 100 E N -0.103 120.026 120.200 -0.119 0.000 2.285 100 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 100 E C 0.582 176.959 176.600 -0.373 0.000 0.997 100 E CA 0.639 56.923 56.400 -0.193 0.000 0.845 100 E CB 0.209 29.842 29.700 -0.111 0.000 0.782 100 E HN 0.175 nan 8.360 nan 0.000 0.491 101 F N 0.695 120.458 119.950 -0.313 0.000 2.660 101 F HA 0.117 4.644 4.527 -0.000 0.000 0.302 101 F C 0.256 175.875 175.800 -0.302 0.000 1.103 101 F CA -0.491 57.180 58.000 -0.549 0.000 1.340 101 F CB -0.334 38.603 39.000 -0.105 0.000 1.048 101 F HN -0.159 nan 8.300 nan 0.000 0.551 102 D N 1.519 121.899 120.400 -0.035 0.000 2.704 102 D HA -0.254 4.386 4.640 -0.000 0.000 0.232 102 D C 0.139 176.547 176.300 0.179 0.000 1.183 102 D CA 0.524 54.597 54.000 0.121 0.000 0.647 102 D CB -0.841 40.091 40.800 0.220 0.000 1.013 102 D HN 0.425 nan 8.370 nan 0.000 0.415 103 Q N 0.329 120.168 119.800 0.065 0.000 3.181 103 Q HA 0.094 4.434 4.340 -0.000 0.000 0.293 103 Q C 0.982 176.910 176.000 -0.120 0.000 1.406 103 Q CA -0.395 55.364 55.803 -0.074 0.000 1.026 103 Q CB -0.131 28.544 28.738 -0.105 0.000 1.630 103 Q HN 0.686 nan 8.270 nan 0.000 0.553 104 Y N -1.833 118.423 120.300 -0.073 0.000 2.439 104 Y HA 0.092 4.642 4.550 -0.000 0.000 0.292 104 Y C 0.362 176.188 175.900 -0.123 0.000 1.130 104 Y CA -0.223 57.833 58.100 -0.073 0.000 1.254 104 Y CB 0.196 38.643 38.460 -0.022 0.000 1.000 104 Y HN -0.033 nan 8.280 nan 0.000 0.554 105 V N 3.073 122.664 119.914 -0.538 0.000 2.350 105 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 105 V C -0.512 175.349 176.094 -0.389 0.000 1.028 105 V CA -0.858 61.140 62.300 -0.504 0.000 0.860 105 V CB 0.926 32.162 31.823 -0.978 0.000 0.990 105 V HN 0.329 nan 8.190 nan 0.000 0.453 106 N N 5.376 123.935 118.700 -0.235 0.000 2.546 106 N HA 0.351 5.091 4.740 -0.000 0.000 0.238 106 N C -0.886 174.537 175.510 -0.146 0.000 0.984 106 N CA -0.461 52.471 53.050 -0.196 0.000 0.935 106 N CB 0.827 39.235 38.487 -0.132 0.000 1.122 106 N HN 0.466 nan 8.380 nan 0.000 0.510 107 I N 3.462 123.932 120.570 -0.166 0.000 2.325 107 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 107 I C 0.332 176.396 176.117 -0.088 0.000 1.019 107 I CA -0.299 60.950 61.300 -0.086 0.000 1.302 107 I CB 0.632 38.601 38.000 -0.051 0.000 1.401 107 I HN 0.273 nan 8.210 nan 0.000 0.485 108 R N 7.357 127.818 120.500 -0.065 0.000 2.545 108 R HA 0.333 4.673 4.340 -0.000 0.000 0.289 108 R C -2.592 173.629 176.300 -0.131 0.000 1.327 108 R CA -1.486 54.546 56.100 -0.113 0.000 1.040 108 R CB 1.895 32.150 30.300 -0.075 0.000 1.176 108 R HN 0.360 nan 8.270 nan 0.000 0.518 109 P HA 0.104 nan 4.420 nan 0.000 0.275 109 P C -0.469 176.644 177.300 -0.313 0.000 1.228 109 P CA -0.248 62.723 63.100 -0.214 0.000 0.786 109 P CB 1.419 33.023 31.700 -0.160 0.000 0.927 110 V N 4.459 124.133 119.914 -0.400 0.000 2.444 110 V HA 0.556 4.676 4.120 -0.000 0.000 0.294 110 V C 0.291 176.122 176.094 -0.438 0.000 1.022 110 V CA -0.458 61.527 62.300 -0.525 0.000 0.850 110 V CB 1.450 32.633 31.823 -1.066 0.000 0.992 110 V HN 0.584 nan 8.190 nan 0.000 0.426 111 R N 3.652 124.019 120.500 -0.221 0.000 2.548 111 R HA 0.594 4.933 4.340 -0.000 0.000 0.280 111 R C -1.972 174.150 176.300 -0.297 0.000 1.061 111 R CA -0.819 55.112 56.100 -0.282 0.000 0.915 111 R CB 1.897 31.990 30.300 -0.345 0.000 1.210 111 R HN 0.619 nan 8.270 nan 0.000 0.442 112 L N 4.984 126.050 121.223 -0.262 0.000 2.260 112 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 112 L C -1.465 175.271 176.870 -0.223 0.000 1.057 112 L CA 0.211 54.967 54.840 -0.141 0.000 0.811 112 L CB 0.415 42.446 42.059 -0.046 0.000 1.184 112 L HN 0.475 nan 8.230 nan 0.000 0.429 113 F N 5.718 125.679 119.950 0.019 0.000 2.371 113 F HA 0.519 5.046 4.527 -0.000 0.000 0.329 113 F C -1.649 174.150 175.800 -0.002 0.000 1.107 113 F CA -2.008 55.989 58.000 -0.006 0.000 1.137 113 F CB 0.133 39.117 39.000 -0.027 0.000 1.214 113 F HN 0.463 nan 8.300 nan 0.000 0.536 114 P HA 0.177 nan 4.420 nan 0.000 0.265 114 P C 0.553 177.911 177.300 0.095 0.000 1.193 114 P CA 0.836 63.999 63.100 0.105 0.000 0.765 114 P CB 0.541 32.288 31.700 0.078 0.000 0.823 115 G N 1.110 109.950 108.800 0.067 0.000 2.175 115 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 115 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 115 G C -0.013 174.919 174.900 0.054 0.000 0.982 115 G CA -0.174 44.955 45.100 0.048 0.000 0.641 115 G HN 0.520 nan 8.290 nan 0.000 0.527 116 V N 2.059 122.022 119.914 0.081 0.000 2.498 116 V HA 0.476 4.596 4.120 -0.000 0.000 0.279 116 V C -1.532 174.600 176.094 0.064 0.000 1.048 116 V CA -1.389 60.961 62.300 0.083 0.000 0.967 116 V CB 1.252 33.151 31.823 0.128 0.000 0.988 116 V HN 0.175 nan 8.190 nan 0.000 0.473 117 P HA 0.160 nan 4.420 nan 0.000 0.269 117 P C -0.235 177.095 177.300 0.051 0.000 1.263 117 P CA -0.235 62.892 63.100 0.045 0.000 0.813 117 P CB 0.104 31.827 31.700 0.038 0.000 0.868 118 C N 3.401 122.731 119.300 0.049 0.000 2.637 118 C HA 0.363 4.823 4.460 -0.000 0.000 0.418 118 C C 2.009 177.028 174.990 0.049 0.000 1.319 118 C CA 0.249 59.298 59.018 0.052 0.000 1.949 118 C CB -0.795 26.973 27.740 0.047 0.000 2.639 118 C HN 0.783 nan 8.230 nan 0.000 0.594 119 A N 5.361 128.214 122.820 0.055 0.000 2.066 119 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 119 A C 0.813 178.428 177.584 0.053 0.000 1.157 119 A CA 0.901 52.970 52.037 0.054 0.000 0.670 119 A CB -0.299 18.737 19.000 0.061 0.000 0.804 119 A HN 0.835 nan 8.150 nan 0.000 0.453 120 L N -0.028 121.229 121.223 0.056 0.000 2.325 120 L HA 0.575 4.915 4.340 -0.000 0.000 0.279 120 L C 0.526 177.423 176.870 0.044 0.000 1.054 120 L CA -0.743 54.130 54.840 0.055 0.000 0.804 120 L CB 1.393 43.490 42.059 0.064 0.000 1.200 120 L HN 0.191 nan 8.230 nan 0.000 0.436 121 A N 2.096 124.939 122.820 0.040 0.000 2.371 121 A HA 0.307 4.627 4.320 -0.000 0.000 0.257 121 A C 0.550 178.153 177.584 0.031 0.000 1.089 121 A CA -0.186 51.871 52.037 0.033 0.000 0.794 121 A CB -0.245 18.773 19.000 0.029 0.000 1.029 121 A HN 1.007 nan 8.150 nan 0.000 0.488 122 N N -0.927 117.788 118.700 0.026 0.000 2.735 122 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 122 N C -0.663 174.862 175.510 0.024 0.000 1.083 122 N CA 0.688 53.752 53.050 0.023 0.000 0.703 122 N CB -0.900 37.599 38.487 0.020 0.000 1.005 122 N HN 0.581 nan 8.380 nan 0.000 0.550 123 R N 0.567 121.084 120.500 0.028 0.000 2.562 123 R HA 0.763 5.103 4.340 -0.000 0.000 0.298 123 R C 0.098 176.413 176.300 0.026 0.000 0.961 123 R CA -0.204 55.913 56.100 0.029 0.000 0.881 123 R CB 1.247 31.570 30.300 0.038 0.000 1.159 123 R HN 0.233 nan 8.270 nan 0.000 0.450 124 K N 1.196 121.608 120.400 0.021 0.000 2.238 124 K HA 0.593 4.913 4.320 -0.000 0.000 0.239 124 K C -0.423 176.185 176.600 0.014 0.000 0.987 124 K CA -0.687 55.611 56.287 0.018 0.000 0.857 124 K CB 0.960 33.468 32.500 0.014 0.000 1.154 124 K HN 0.411 nan 8.250 nan 0.000 0.439 125 V N 1.369 121.290 119.914 0.011 0.000 2.617 125 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 125 V C 1.786 177.877 176.094 -0.005 0.000 1.040 125 V CA 1.876 64.175 62.300 -0.002 0.000 1.149 125 V CB 0.145 31.970 31.823 0.003 0.000 0.914 125 V HN 1.590 nan 8.190 nan 0.000 0.487 126 G N 3.801 112.592 108.800 -0.015 0.000 2.307 126 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.210 126 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.210 126 G C 0.526 175.435 174.900 0.014 0.000 1.005 126 G CA 0.246 45.344 45.100 -0.003 0.000 0.634 126 G HN 0.646 nan 8.290 nan 0.000 0.496 127 D N 0.548 120.959 120.400 0.018 0.000 2.224 127 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 127 D C 1.277 177.620 176.300 0.072 0.000 0.965 127 D CA 0.918 54.940 54.000 0.037 0.000 0.852 127 D CB 0.163 40.983 40.800 0.033 0.000 0.947 127 D HN 0.538 nan 8.370 nan 0.000 0.494 128 I N 0.902 121.501 120.570 0.049 0.000 2.502 128 I HA 0.218 4.388 4.170 -0.000 0.000 0.276 128 I C -0.671 175.426 176.117 -0.033 0.000 1.057 128 I CA -0.431 60.906 61.300 0.062 0.000 1.163 128 I CB 1.199 39.208 38.000 0.015 0.000 1.288 128 I HN -0.323 nan 8.210 nan 0.000 0.479 129 D N 7.486 127.919 120.400 0.054 0.000 2.411 129 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 129 D C -1.168 175.207 176.300 0.125 0.000 1.307 129 D CA -0.096 53.894 54.000 -0.018 0.000 0.930 129 D CB 0.904 41.704 40.800 -0.001 0.000 1.395 129 D HN 0.262 nan 8.370 nan 0.000 0.536 130 F N 0.454 120.402 119.950 -0.004 0.000 2.715 130 F HA 0.781 5.308 4.527 -0.000 0.000 0.318 130 F C -1.712 174.096 175.800 0.012 0.000 1.141 130 F CA -1.257 56.752 58.000 0.015 0.000 0.950 130 F CB 1.281 40.293 39.000 0.019 0.000 1.374 130 F HN -0.096 nan 8.300 nan 0.000 0.477 131 V N 2.222 122.316 119.914 0.300 0.000 2.531 131 V HA 0.683 4.803 4.120 -0.000 0.000 0.301 131 V C -1.443 174.800 176.094 0.248 0.000 1.034 131 V CA -0.770 61.633 62.300 0.171 0.000 0.865 131 V CB 1.860 33.754 31.823 0.118 0.000 0.995 131 V HN 0.809 nan 8.190 nan 0.000 0.424 132 V N 7.386 127.418 119.914 0.198 0.000 2.406 132 V HA 0.374 4.494 4.120 -0.000 0.000 0.272 132 V C 0.007 176.168 176.094 0.111 0.000 1.043 132 V CA -0.316 62.096 62.300 0.186 0.000 0.915 132 V CB 1.540 33.478 31.823 0.191 0.000 0.988 132 V HN 0.657 nan 8.190 nan 0.000 0.466 133 V N 6.676 126.662 119.914 0.120 0.000 2.311 133 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 133 V C 0.289 176.446 176.094 0.106 0.000 1.022 133 V CA -0.544 61.818 62.300 0.104 0.000 0.830 133 V CB 1.051 32.965 31.823 0.153 0.000 1.012 133 V HN 0.853 nan 8.190 nan 0.000 0.452 134 R N 3.768 124.297 120.500 0.049 0.000 2.338 134 R HA 0.342 4.682 4.340 -0.000 0.000 0.317 134 R C -0.121 176.199 176.300 0.034 0.000 0.968 134 R CA -0.618 55.506 56.100 0.039 0.000 0.849 134 R CB 1.251 31.549 30.300 -0.003 0.000 1.128 134 R HN 0.660 nan 8.270 nan 0.000 0.448 135 E N 2.974 123.223 120.200 0.081 0.000 2.415 135 E HA -0.082 4.268 4.350 -0.000 0.000 0.263 135 E C -0.579 176.021 176.600 -0.001 0.000 0.995 135 E CA 0.394 56.852 56.400 0.096 0.000 0.915 135 E CB 0.889 30.692 29.700 0.172 0.000 0.951 135 E HN 0.622 nan 8.360 nan 0.000 0.449 136 N N 1.591 120.297 118.700 0.010 0.000 2.170 136 N HA 0.017 4.757 4.740 -0.000 0.000 0.222 136 N C 0.339 175.823 175.510 -0.043 0.000 1.218 136 N CA 0.617 53.642 53.050 -0.041 0.000 0.889 136 N CB 0.663 39.107 38.487 -0.071 0.000 1.083 136 N HN 0.478 nan 8.380 nan 0.000 0.520 137 T N -3.874 110.669 114.554 -0.018 0.000 2.986 137 T HA 0.240 4.590 4.350 -0.000 0.000 0.264 137 T C 0.468 175.135 174.700 -0.055 0.000 0.964 137 T CA -0.225 61.859 62.100 -0.026 0.000 0.895 137 T CB 0.481 69.365 68.868 0.027 0.000 1.163 137 T HN 0.302 nan 8.240 nan 0.000 0.517 138 E N 0.053 120.191 120.200 -0.103 0.000 2.296 138 E HA 0.653 5.003 4.350 -0.000 0.000 0.224 138 E C 0.594 176.972 176.600 -0.370 0.000 0.949 138 E CA -0.884 55.401 56.400 -0.192 0.000 0.879 138 E CB 0.259 29.846 29.700 -0.189 0.000 1.922 138 E HN 0.371 nan 8.360 nan 0.000 0.437 139 G N 0.666 109.021 108.800 -0.743 0.000 2.496 139 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.243 139 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.243 139 G C 0.392 174.931 174.900 -0.601 0.000 1.176 139 G CA 0.452 44.823 45.100 -1.215 0.000 0.940 139 G HN 0.547 nan 8.290 nan 0.000 0.573 140 E N -0.192 119.770 120.200 -0.397 0.000 2.216 140 E HA 0.153 4.503 4.350 -0.000 0.000 0.192 140 E C 0.554 177.184 176.600 0.051 0.000 0.988 140 E CA 0.686 56.983 56.400 -0.172 0.000 0.834 140 E CB 0.007 29.566 29.700 -0.235 0.000 0.772 140 E HN 0.368 nan 8.360 nan 0.000 0.479 141 Y N 0.897 121.157 120.300 -0.066 0.000 2.584 141 Y HA 0.409 4.959 4.550 -0.000 0.000 0.351 141 Y C 0.253 176.293 175.900 0.234 0.000 1.030 141 Y CA -1.024 57.117 58.100 0.068 0.000 1.332 141 Y CB 0.357 38.793 38.460 -0.041 0.000 1.148 141 Y HN -0.207 nan 8.280 nan 0.000 0.528 142 S N 1.131 117.123 115.700 0.487 0.000 2.541 142 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 142 S C -0.050 174.471 174.600 -0.131 0.000 1.133 142 S CA -0.369 57.979 58.200 0.247 0.000 0.876 142 S CB 1.045 64.287 63.200 0.071 0.000 1.105 142 S HN 0.498 nan 8.310 nan 0.000 0.470 143 S N 2.988 118.416 115.700 -0.454 0.000 2.664 143 S HA 0.416 4.886 4.470 -0.000 0.000 0.245 143 S C -0.222 174.185 174.600 -0.321 0.000 1.019 143 S CA -0.505 57.311 58.200 -0.639 0.000 0.996 143 S CB -0.647 61.901 63.200 -1.087 0.000 0.878 143 S HN 0.559 nan 8.310 nan 0.000 0.493 144 L N 1.911 123.020 121.223 -0.189 0.000 2.289 144 L HA 0.805 5.145 4.340 -0.000 0.000 0.285 144 L C 0.990 177.795 176.870 -0.108 0.000 1.049 144 L CA 0.127 54.893 54.840 -0.123 0.000 0.804 144 L CB 0.947 42.961 42.059 -0.075 0.000 1.195 144 L HN 0.504 nan 8.230 nan 0.000 0.428 145 G N 1.752 110.491 108.800 -0.102 0.000 2.217 145 G HA2 0.406 4.366 3.960 -0.000 0.000 0.173 145 G HA3 0.406 4.366 3.960 -0.000 0.000 0.173 145 G C -0.375 174.463 174.900 -0.103 0.000 1.324 145 G CA 0.029 45.075 45.100 -0.091 0.000 1.225 145 G HN 1.199 nan 8.290 nan 0.000 0.494 146 G N -1.322 107.415 108.800 -0.104 0.000 2.350 146 G HA2 0.555 4.515 3.960 -0.000 0.000 0.276 146 G HA3 0.555 4.515 3.960 -0.000 0.000 0.276 146 G C -1.106 173.731 174.900 -0.104 0.000 1.313 146 G CA 0.330 45.364 45.100 -0.110 0.000 0.903 146 G HN 1.781 nan 8.290 nan 0.000 0.490 150 E N 1.787 122.027 120.200 0.066 0.000 2.481 150 E HA 0.042 4.392 4.350 -0.000 0.000 0.263 150 E C 0.585 177.214 176.600 0.049 0.000 0.992 150 E CA 0.844 57.266 56.400 0.036 0.000 0.938 150 E CB 0.277 29.974 29.700 -0.005 0.000 0.933 150 E HN 0.389 nan 8.360 nan 0.000 0.453 151 N N 1.366 120.088 118.700 0.036 0.000 2.800 151 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 151 N C -0.642 174.888 175.510 0.034 0.000 1.078 151 N CA 1.505 54.572 53.050 0.028 0.000 0.804 151 N CB -1.860 36.639 38.487 0.020 0.000 1.135 151 N HN 0.679 nan 8.380 nan 0.000 0.565 152 T N -4.294 110.290 114.554 0.050 0.000 2.907 152 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 152 T C 0.957 175.673 174.700 0.026 0.000 1.066 152 T CA -0.612 61.510 62.100 0.037 0.000 1.012 152 T CB 2.694 71.589 68.868 0.045 0.000 1.184 152 T HN 0.046 nan 8.240 nan 0.000 0.522 153 E N 0.112 120.312 120.200 -0.000 0.000 2.267 153 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 153 E C 1.009 177.600 176.600 -0.015 0.000 0.998 153 E CA 0.962 57.356 56.400 -0.010 0.000 0.830 153 E CB -0.049 29.637 29.700 -0.025 0.000 0.751 153 E HN 0.521 nan 8.360 nan 0.000 0.491 154 N N 1.229 119.910 118.700 -0.032 0.000 2.322 154 N HA -0.045 4.695 4.740 -0.000 0.000 0.194 154 N C -0.310 175.269 175.510 0.115 0.000 1.126 154 N CA 0.124 53.134 53.050 -0.066 0.000 0.845 154 N CB 0.205 38.491 38.487 -0.334 0.000 0.976 154 N HN 0.266 nan 8.380 nan 0.000 0.475 155 E N 1.139 121.421 120.200 0.138 0.000 2.652 155 E HA -0.010 4.340 4.350 -0.000 0.000 0.255 155 E C -0.595 176.087 176.600 0.137 0.000 0.952 155 E CA 0.468 56.967 56.400 0.164 0.000 0.947 155 E CB 0.316 30.064 29.700 0.081 0.000 0.912 155 E HN 0.159 nan 8.360 nan 0.000 0.489 156 I N 4.303 124.958 120.570 0.142 0.000 2.545 156 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 156 I C -0.882 175.240 176.117 0.008 0.000 1.040 156 I CA -1.034 60.315 61.300 0.081 0.000 1.068 156 I CB 2.116 40.189 38.000 0.121 0.000 1.251 156 I HN 0.232 nan 8.210 nan 0.000 0.424 157 V N 6.855 126.766 119.914 -0.005 0.000 2.487 157 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 157 V C -0.283 175.792 176.094 -0.032 0.000 1.028 157 V CA -0.429 61.852 62.300 -0.033 0.000 0.860 157 V CB 1.913 33.713 31.823 -0.038 0.000 0.991 157 V HN 0.447 nan 8.190 nan 0.000 0.427 158 I N 4.261 124.803 120.570 -0.048 0.000 2.474 158 I HA 0.625 4.795 4.170 -0.000 0.000 0.294 158 I C -0.496 175.590 176.117 -0.051 0.000 1.005 158 I CA -0.592 60.684 61.300 -0.041 0.000 1.113 158 I CB 1.992 39.966 38.000 -0.042 0.000 1.289 158 I HN 0.574 nan 8.210 nan 0.000 0.436 159 Q N 4.393 124.171 119.800 -0.036 0.000 2.292 159 Q HA 0.440 4.780 4.340 -0.000 0.000 0.270 159 Q C -1.464 174.524 176.000 -0.020 0.000 1.024 159 Q CA -0.533 55.247 55.803 -0.038 0.000 0.768 159 Q CB 1.724 30.445 28.738 -0.028 0.000 1.250 159 Q HN 0.494 nan 8.270 nan 0.000 0.447 160 E N 1.100 121.284 120.200 -0.027 0.000 2.266 160 E HA 0.558 4.908 4.350 -0.000 0.000 0.277 160 E C -0.992 175.605 176.600 -0.006 0.000 1.018 160 E CA -0.242 56.150 56.400 -0.012 0.000 0.840 160 E CB 1.695 31.382 29.700 -0.022 0.000 1.082 160 E HN 0.470 nan 8.360 nan 0.000 0.395 161 S N 2.719 118.429 115.700 0.016 0.000 2.449 161 S HA 0.491 4.961 4.470 -0.000 0.000 0.310 161 S C -0.623 173.979 174.600 0.003 0.000 1.096 161 S CA -0.746 57.454 58.200 0.000 0.000 1.095 161 S CB 0.481 63.744 63.200 0.105 0.000 1.007 161 S HN 0.301 nan 8.310 nan 0.000 0.474 162 I N 3.708 124.186 120.570 -0.153 0.000 2.378 162 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 162 I C -0.967 174.964 176.117 -0.309 0.000 0.992 162 I CA -0.547 60.688 61.300 -0.109 0.000 1.154 162 I CB 0.763 38.715 38.000 -0.081 0.000 1.315 162 I HN 0.501 nan 8.210 nan 0.000 0.448 163 F N 3.471 123.426 119.950 0.007 0.000 2.520 163 F HA 0.539 5.066 4.527 -0.000 0.000 0.322 163 F C 0.658 176.483 175.800 0.042 0.000 1.103 163 F CA -0.635 57.407 58.000 0.070 0.000 0.926 163 F CB 2.329 41.425 39.000 0.160 0.000 1.154 163 F HN 0.444 nan 8.300 nan 0.000 0.453 164 T N -1.091 113.608 114.554 0.242 0.000 2.932 164 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 164 T C 0.888 175.741 174.700 0.255 0.000 1.039 164 T CA -0.922 61.275 62.100 0.163 0.000 1.024 164 T CB 2.164 71.078 68.868 0.078 0.000 1.090 164 T HN 0.734 nan 8.240 nan 0.000 0.496 165 R N 0.542 121.179 120.500 0.228 0.000 2.091 165 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 165 R C 2.426 178.786 176.300 0.100 0.000 1.136 165 R CA 1.329 57.563 56.100 0.223 0.000 0.959 165 R CB -0.153 30.252 30.300 0.176 0.000 0.856 165 R HN 0.702 nan 8.270 nan 0.000 0.437 166 R N -0.751 119.784 120.500 0.058 0.000 2.080 166 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 166 R C 2.406 178.686 176.300 -0.032 0.000 1.137 166 R CA 1.590 57.688 56.100 -0.003 0.000 0.943 166 R CB -0.667 29.624 30.300 -0.015 0.000 0.846 166 R HN 0.407 nan 8.270 nan 0.000 0.431 167 G N 0.232 109.038 108.800 0.010 0.000 2.402 167 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 167 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 167 G C 1.490 176.447 174.900 0.095 0.000 1.162 167 G CA 0.566 45.673 45.100 0.013 0.000 0.777 167 G HN 0.124 nan 8.290 nan 0.000 0.539 168 V N 1.226 121.243 119.914 0.171 0.000 2.307 168 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 168 V C 2.580 178.655 176.094 -0.032 0.000 1.045 168 V CA 2.140 64.538 62.300 0.163 0.000 1.024 168 V CB -0.403 31.555 31.823 0.226 0.000 0.651 168 V HN 0.233 nan 8.190 nan 0.000 0.449 169 D N 0.255 120.629 120.400 -0.044 0.000 2.123 169 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 169 D C 2.324 178.601 176.300 -0.039 0.000 0.992 169 D CA 1.591 55.540 54.000 -0.085 0.000 0.833 169 D CB -0.303 40.453 40.800 -0.073 0.000 0.954 169 D HN 0.579 nan 8.370 nan 0.000 0.455 170 R N 0.300 120.779 120.500 -0.036 0.000 2.115 170 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 170 R C 2.179 178.591 176.300 0.187 0.000 1.111 170 R CA 0.790 56.886 56.100 -0.006 0.000 0.976 170 R CB -0.621 29.500 30.300 -0.298 0.000 0.870 170 R HN 0.138 nan 8.270 nan 0.000 0.445 171 I N 1.421 122.098 120.570 0.180 0.000 2.353 171 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 171 I C 2.065 178.312 176.117 0.217 0.000 1.119 171 I CA 1.077 62.542 61.300 0.274 0.000 1.417 171 I CB 0.008 38.188 38.000 0.299 0.000 1.078 171 I HN 0.165 nan 8.210 nan 0.000 0.421 172 L N 0.106 121.377 121.223 0.080 0.000 2.056 172 L HA -0.223 4.116 4.340 -0.000 0.000 0.207 172 L C 2.542 179.517 176.870 0.175 0.000 1.078 172 L CA 1.553 56.426 54.840 0.056 0.000 0.749 172 L CB -0.725 41.236 42.059 -0.163 0.000 0.901 172 L HN 0.206 nan 8.230 nan 0.000 0.433 173 K N -0.424 120.052 120.400 0.126 0.000 2.032 173 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 173 K C 2.290 179.004 176.600 0.190 0.000 1.048 173 K CA 1.710 58.089 56.287 0.154 0.000 0.927 173 K CB -0.329 32.250 32.500 0.133 0.000 0.712 173 K HN 0.113 nan 8.250 nan 0.000 0.441 174 Y N 0.678 121.061 120.300 0.138 0.000 2.128 174 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 174 Y C 2.092 178.030 175.900 0.064 0.000 1.154 174 Y CA 1.978 60.151 58.100 0.123 0.000 1.149 174 Y CB -0.344 38.203 38.460 0.145 0.000 0.976 174 Y HN 0.224 nan 8.280 nan 0.000 0.505 175 A N -0.645 122.309 122.820 0.224 0.000 1.902 175 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 175 A C 2.048 179.526 177.584 -0.176 0.000 1.181 175 A CA 1.686 53.752 52.037 0.048 0.000 0.623 175 A CB -1.333 17.679 19.000 0.020 0.000 0.818 175 A HN 0.525 nan 8.150 nan 0.000 0.443 176 F N 0.388 120.172 119.950 -0.278 0.000 2.206 176 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 176 F C 2.100 177.582 175.800 -0.529 0.000 1.090 176 F CA 1.526 59.164 58.000 -0.603 0.000 1.323 176 F CB -0.173 38.083 39.000 -1.240 0.000 1.028 176 F HN 0.182 nan 8.300 nan 0.000 0.492 177 D N 0.093 120.410 120.400 -0.139 0.000 2.123 177 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 177 D C 2.235 178.491 176.300 -0.074 0.000 0.992 177 D CA 0.989 54.984 54.000 -0.007 0.000 0.833 177 D CB -0.562 40.214 40.800 -0.039 0.000 0.954 177 D HN 0.154 nan 8.370 nan 0.000 0.455 178 L N 0.869 121.997 121.223 -0.158 0.000 2.017 178 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 178 L C 2.165 179.009 176.870 -0.042 0.000 1.073 178 L CA 1.803 56.576 54.840 -0.111 0.000 0.745 178 L CB -0.801 41.209 42.059 -0.081 0.000 0.894 178 L HN -0.021 nan 8.230 nan 0.000 0.432 179 A N -0.820 121.954 122.820 -0.075 0.000 1.940 179 A HA -0.277 4.042 4.320 -0.000 0.000 0.219 179 A C 2.239 179.844 177.584 0.034 0.000 1.176 179 A CA 1.818 53.827 52.037 -0.046 0.000 0.631 179 A CB -0.748 18.160 19.000 -0.154 0.000 0.814 179 A HN 0.553 nan 8.150 nan 0.000 0.446 180 E N 0.364 120.603 120.200 0.064 0.000 2.118 180 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 180 E C 1.876 178.544 176.600 0.113 0.000 0.992 180 E CA 1.776 58.270 56.400 0.157 0.000 0.804 180 E CB -0.200 29.652 29.700 0.253 0.000 0.741 180 E HN 0.618 nan 8.360 nan 0.000 0.458 181 K N -0.143 120.299 120.400 0.070 0.000 2.288 181 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 181 K C 0.656 177.287 176.600 0.052 0.000 1.048 181 K CA 0.296 56.616 56.287 0.054 0.000 0.956 181 K CB 0.126 32.645 32.500 0.031 0.000 0.746 181 K HN 0.031 nan 8.250 nan 0.000 0.461 182 R N 0.552 121.085 120.500 0.055 0.000 2.543 182 R HA 0.033 4.373 4.340 -0.000 0.000 0.268 182 R C 1.038 177.374 176.300 0.060 0.000 1.067 182 R CA -0.271 55.864 56.100 0.058 0.000 1.142 182 R CB 0.666 31.003 30.300 0.062 0.000 1.110 182 R HN -0.068 nan 8.270 nan 0.000 0.549 183 E N 1.158 121.392 120.200 0.057 0.000 2.106 183 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 183 E C 1.373 178.005 176.600 0.054 0.000 0.984 183 E CA 1.572 58.001 56.400 0.048 0.000 0.806 183 E CB 0.267 29.992 29.700 0.042 0.000 0.750 183 E HN 0.349 nan 8.360 nan 0.000 0.458 184 R N 0.127 120.669 120.500 0.069 0.000 2.200 184 R HA 0.128 4.468 4.340 -0.000 0.000 0.208 184 R C -0.005 176.360 176.300 0.110 0.000 1.033 184 R CA 0.455 56.602 56.100 0.079 0.000 1.000 184 R CB 0.039 30.395 30.300 0.093 0.000 0.906 184 R HN -0.029 nan 8.270 nan 0.000 0.462 185 K N 1.178 121.646 120.400 0.114 0.000 3.689 185 K HA -0.233 4.087 4.320 -0.000 0.000 0.276 185 K C -0.915 175.798 176.600 0.188 0.000 0.932 185 K CA 0.701 57.069 56.287 0.134 0.000 0.758 185 K CB -1.461 31.129 32.500 0.151 0.000 1.500 185 K HN 0.346 nan 8.250 nan 0.000 0.448 186 H N -1.045 118.041 119.070 0.027 0.000 2.877 186 H HA 0.501 5.057 4.556 -0.000 0.000 0.347 186 H C -1.417 173.896 175.328 -0.026 0.000 1.042 186 H CA -0.700 55.362 56.048 0.023 0.000 1.276 186 H CB 1.420 31.198 29.762 0.025 0.000 1.681 186 H HN -0.009 nan 8.280 nan 0.000 0.521 187 V N 5.245 124.903 119.914 -0.427 0.000 2.448 187 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 187 V C -0.157 175.702 176.094 -0.393 0.000 1.025 187 V CA -0.614 61.390 62.300 -0.493 0.000 0.859 187 V CB 1.817 33.162 31.823 -0.796 0.000 0.988 187 V HN 0.950 nan 8.190 nan 0.000 0.431 188 T N 3.281 117.675 114.554 -0.266 0.000 2.771 188 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 188 T C -0.020 174.752 174.700 0.119 0.000 0.982 188 T CA -0.177 61.928 62.100 0.009 0.000 0.978 188 T CB 1.371 70.340 68.868 0.168 0.000 0.930 188 T HN 0.610 nan 8.240 nan 0.000 0.447 189 S N 2.353 118.200 115.700 0.245 0.000 2.429 189 S HA 0.618 5.088 4.470 -0.000 0.000 0.302 189 S C 0.200 174.983 174.600 0.306 0.000 1.115 189 S CA -0.826 57.590 58.200 0.359 0.000 1.095 189 S CB 0.189 63.681 63.200 0.487 0.000 0.987 189 S HN 0.873 nan 8.310 nan 0.000 0.474 190 A N 4.294 127.271 122.820 0.262 0.000 2.409 190 A HA 0.597 4.917 4.320 -0.000 0.000 0.267 190 A C 0.482 178.157 177.584 0.152 0.000 1.127 190 A CA -0.174 51.927 52.037 0.107 0.000 0.795 190 A CB 0.392 19.406 19.000 0.022 0.000 1.061 190 A HN 0.771 nan 8.150 nan 0.000 0.502 191 T N 0.470 115.079 114.554 0.092 0.000 2.812 191 T HA 0.666 5.016 4.350 -0.000 0.000 0.294 191 T C -0.957 173.864 174.700 0.202 0.000 1.159 191 T CA -0.489 61.715 62.100 0.174 0.000 1.008 191 T CB 1.360 70.366 68.868 0.230 0.000 1.289 191 T HN 0.503 nan 8.240 nan 0.000 0.514 192 K N 1.075 121.660 120.400 0.309 0.000 3.429 192 K HA 0.312 4.632 4.320 -0.000 0.000 0.166 192 K C 0.574 177.307 176.600 0.221 0.000 1.079 192 K CA 0.015 56.475 56.287 0.289 0.000 0.750 192 K CB -0.221 32.407 32.500 0.213 0.000 0.883 192 K HN 0.474 nan 8.250 nan 0.000 0.549 193 S N -0.834 115.059 115.700 0.321 0.000 2.660 193 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 193 S C 1.103 175.800 174.600 0.160 0.000 0.963 193 S CA 0.498 58.833 58.200 0.225 0.000 0.932 193 S CB -0.393 62.947 63.200 0.233 0.000 0.775 193 S HN 0.496 nan 8.310 nan 0.000 0.531 194 N N 2.430 121.163 118.700 0.054 0.000 2.333 194 N HA 0.187 4.927 4.740 -0.000 0.000 0.183 194 N C 1.060 176.553 175.510 -0.028 0.000 1.030 194 N CA 0.731 53.759 53.050 -0.035 0.000 0.867 194 N CB -1.295 37.087 38.487 -0.174 0.000 1.027 194 N HN 0.338 nan 8.380 nan 0.000 0.435 198 I N 0.344 120.933 120.570 0.031 0.000 3.570 198 I HA 0.114 4.284 4.170 -0.000 0.000 0.270 198 I C 1.650 177.781 176.117 0.022 0.000 1.162 198 I CA 0.948 62.266 61.300 0.030 0.000 1.413 198 I CB 0.047 38.057 38.000 0.017 0.000 1.437 198 I HN 0.334 nan 8.210 nan 0.000 0.457 202 Y N 0.027 120.353 120.300 0.042 0.000 2.163 202 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 202 Y C 2.168 178.107 175.900 0.065 0.000 1.136 202 Y CA 2.019 60.140 58.100 0.035 0.000 1.147 202 Y CB -0.327 38.139 38.460 0.010 0.000 0.987 202 Y HN 0.235 nan 8.280 nan 0.000 0.509 203 W N 1.694 122.910 121.300 -0.141 0.000 2.335 203 W HA -0.258 4.402 4.660 -0.000 0.000 0.311 203 W C 1.284 177.723 176.519 -0.133 0.000 1.213 203 W CA 2.355 59.594 57.345 -0.176 0.000 1.274 203 W CB -0.532 28.846 29.460 -0.136 0.000 1.148 203 W HN 0.214 nan 8.180 nan 0.000 0.498 204 D N 0.245 120.729 120.400 0.140 0.000 2.123 204 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 204 D C 2.033 178.298 176.300 -0.059 0.000 0.992 204 D CA 1.870 55.924 54.000 0.091 0.000 0.833 204 D CB -0.592 40.317 40.800 0.181 0.000 0.954 204 D HN 0.201 nan 8.370 nan 0.000 0.455 205 K N 0.227 120.563 120.400 -0.106 0.000 2.026 205 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 205 K C 1.985 178.419 176.600 -0.278 0.000 1.048 205 K CA 0.918 57.115 56.287 -0.151 0.000 0.929 205 K CB 0.249 32.672 32.500 -0.127 0.000 0.713 205 K HN -0.096 nan 8.250 nan 0.000 0.439 206 R N -0.018 120.211 120.500 -0.453 0.000 2.115 206 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 206 R C 2.214 178.229 176.300 -0.474 0.000 1.111 206 R CA 1.320 57.134 56.100 -0.476 0.000 0.976 206 R CB -1.026 28.919 30.300 -0.592 0.000 0.870 206 R HN 0.290 nan 8.270 nan 0.000 0.445 207 T N 1.276 115.507 114.554 -0.538 0.000 2.708 207 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 207 T C 1.641 175.897 174.700 -0.740 0.000 1.037 207 T CA 1.363 63.103 62.100 -0.600 0.000 1.146 207 T CB -0.080 68.489 68.868 -0.499 0.000 0.865 207 T HN 0.376 nan 8.240 nan 0.000 0.435 208 E N 1.290 121.176 120.200 -0.523 0.000 2.085 208 E HA 0.012 4.361 4.350 -0.000 0.000 0.194 208 E C 1.390 177.788 176.600 -0.337 0.000 0.994 208 E CA 0.701 56.879 56.400 -0.369 0.000 0.801 208 E CB -0.194 29.486 29.700 -0.033 0.000 0.743 208 E HN 0.518 nan 8.360 nan 0.000 0.453 212 A N -0.059 122.589 122.820 -0.286 0.000 2.015 212 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 212 A C 1.443 178.838 177.584 -0.315 0.000 1.163 212 A CA 1.913 53.802 52.037 -0.248 0.000 0.646 212 A CB -0.849 17.966 19.000 -0.309 0.000 0.806 212 A HN 0.677 nan 8.150 nan 0.000 0.448 213 H N -3.008 115.923 119.070 -0.231 0.000 2.547 213 H HA 0.161 4.717 4.556 -0.000 0.000 0.266 213 H C -0.761 174.212 175.328 -0.592 0.000 0.988 213 H CA 0.671 56.490 56.048 -0.382 0.000 1.147 213 H CB -0.123 29.362 29.762 -0.461 0.000 1.365 213 H HN 0.582 nan 8.280 nan 0.000 0.589 214 Y N 0.318 120.555 120.300 -0.105 0.000 2.662 214 Y HA 0.205 4.755 4.550 -0.000 0.000 0.358 214 Y C -1.733 174.148 175.900 -0.032 0.000 1.041 214 Y CA -2.385 55.687 58.100 -0.047 0.000 1.184 214 Y CB 1.218 39.726 38.460 0.080 0.000 1.114 214 Y HN 0.102 nan 8.280 nan 0.000 0.650 215 P HA -0.197 nan 4.420 nan 0.000 0.218 215 P C 0.598 177.949 177.300 0.085 0.000 1.148 215 P CA 1.805 64.882 63.100 -0.037 0.000 0.822 215 P CB 0.279 31.884 31.700 -0.158 0.000 0.784 216 H N -1.272 117.901 119.070 0.172 0.000 2.502 216 H HA 0.097 4.653 4.556 -0.000 0.000 0.283 216 H C 0.517 175.962 175.328 0.195 0.000 1.015 216 H CA -0.502 55.642 56.048 0.160 0.000 1.298 216 H CB 0.039 29.887 29.762 0.142 0.000 1.411 216 H HN -0.077 nan 8.280 nan 0.000 0.556 217 V N 1.633 121.766 119.914 0.364 0.000 2.432 217 V HA 0.033 4.153 4.120 -0.000 0.000 0.271 217 V C 0.393 176.715 176.094 0.380 0.000 1.046 217 V CA -0.461 62.048 62.300 0.348 0.000 0.945 217 V CB 1.447 33.497 31.823 0.379 0.000 0.992 217 V HN 0.226 nan 8.190 nan 0.000 0.471 218 S N 7.076 122.971 115.700 0.326 0.000 2.548 218 S HA 0.452 4.922 4.470 -0.000 0.000 0.277 218 S C -0.692 174.212 174.600 0.508 0.000 1.315 218 S CA -0.604 57.800 58.200 0.340 0.000 1.050 218 S CB 0.276 63.592 63.200 0.194 0.000 0.918 218 S HN 0.827 nan 8.310 nan 0.000 0.497 219 W N 5.625 127.073 121.300 0.246 0.000 3.138 219 W HA 0.622 5.282 4.660 -0.000 0.000 0.331 219 W C -1.657 174.971 176.519 0.183 0.000 1.166 219 W CA -0.986 56.480 57.345 0.202 0.000 1.212 219 W CB 0.835 30.449 29.460 0.258 0.000 1.399 219 W HN 0.683 nan 8.180 nan 0.000 0.514 220 D N 1.868 122.316 120.400 0.080 0.000 2.596 220 D HA 0.432 5.072 4.640 -0.000 0.000 0.234 220 D C -1.395 174.931 176.300 0.042 0.000 1.181 220 D CA -0.634 53.257 54.000 -0.183 0.000 0.856 220 D CB 2.814 43.591 40.800 -0.039 0.000 1.498 220 D HN 0.502 nan 8.370 nan 0.000 0.446 221 K N 0.233 120.598 120.400 -0.058 0.000 2.259 221 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 221 K C -0.825 175.763 176.600 -0.020 0.000 0.936 221 K CA -0.815 55.526 56.287 0.090 0.000 0.810 221 K CB 2.325 34.934 32.500 0.181 0.000 1.143 221 K HN 0.427 nan 8.250 nan 0.000 0.427 222 Q N 1.954 121.751 119.800 -0.004 0.000 2.305 222 Q HA 0.244 4.584 4.340 -0.000 0.000 0.271 222 Q C -1.097 174.843 176.000 -0.100 0.000 1.046 222 Q CA -1.049 54.717 55.803 -0.063 0.000 0.798 222 Q CB 1.849 30.610 28.738 0.038 0.000 1.286 222 Q HN 0.567 nan 8.270 nan 0.000 0.435 223 H N 1.809 120.865 119.070 -0.024 0.000 2.897 223 H HA -0.035 4.521 4.556 -0.000 0.000 0.347 223 H C 1.112 176.325 175.328 -0.191 0.000 1.068 223 H CA 0.297 56.294 56.048 -0.085 0.000 1.426 223 H CB 0.951 30.677 29.762 -0.060 0.000 1.410 223 H HN 0.669 nan 8.280 nan 0.000 0.597 224 I N 2.389 122.823 120.570 -0.227 0.000 2.264 224 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 224 I C 1.946 177.867 176.117 -0.325 0.000 1.111 224 I CA 1.562 62.566 61.300 -0.493 0.000 1.382 224 I CB -0.341 36.965 38.000 -1.158 0.000 1.060 224 I HN 0.707 nan 8.210 nan 0.000 0.418 225 D N 0.260 120.538 120.400 -0.204 0.000 2.084 225 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 225 D C 2.110 178.355 176.300 -0.093 0.000 0.990 225 D CA 1.685 55.602 54.000 -0.137 0.000 0.826 225 D CB -1.008 39.735 40.800 -0.094 0.000 0.971 225 D HN 0.396 nan 8.370 nan 0.000 0.453 226 I N -0.250 120.294 120.570 -0.043 0.000 2.546 226 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 226 I C 2.107 178.220 176.117 -0.007 0.000 1.163 226 I CA 0.337 61.634 61.300 -0.004 0.000 1.457 226 I CB -0.323 37.699 38.000 0.037 0.000 1.092 226 I HN -0.000 nan 8.210 nan 0.000 0.434 227 L N 0.162 121.341 121.223 -0.073 0.000 2.017 227 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 227 L C 2.560 179.270 176.870 -0.267 0.000 1.073 227 L CA 1.925 56.688 54.840 -0.130 0.000 0.745 227 L CB -1.169 40.734 42.059 -0.259 0.000 0.894 227 L HN 0.334 nan 8.230 nan 0.000 0.432 228 C N -0.373 118.725 119.300 -0.337 0.000 2.413 228 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 228 C C 3.004 177.952 174.990 -0.069 0.000 1.248 228 C CA 0.741 59.571 59.018 -0.314 0.000 1.742 228 C CB -1.687 25.907 27.740 -0.244 0.000 2.017 228 C HN 0.730 nan 8.230 nan 0.000 0.481 229 A N 0.354 123.162 122.820 -0.020 0.000 1.908 229 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 229 A C 2.240 179.900 177.584 0.126 0.000 1.181 229 A CA 1.507 53.573 52.037 0.048 0.000 0.627 229 A CB -0.520 18.499 19.000 0.032 0.000 0.818 229 A HN 0.689 nan 8.150 nan 0.000 0.445 230 R N -2.031 118.580 120.500 0.184 0.000 2.148 230 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 230 R C 1.679 178.273 176.300 0.490 0.000 1.088 230 R CA 0.922 57.214 56.100 0.320 0.000 0.985 230 R CB -0.346 30.209 30.300 0.424 0.000 0.880 230 R HN 0.500 nan 8.270 nan 0.000 0.451 231 F N 0.332 120.349 119.950 0.113 0.000 2.161 231 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 231 F C 2.239 178.116 175.800 0.128 0.000 1.089 231 F CA 0.934 58.978 58.000 0.074 0.000 1.282 231 F CB -0.450 38.525 39.000 -0.042 0.000 1.010 231 F HN -0.229 nan 8.300 nan 0.000 0.485 232 V N -0.763 119.319 119.914 0.280 0.000 2.446 232 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 232 V C 2.204 178.381 176.094 0.139 0.000 1.039 232 V CA 1.262 63.667 62.300 0.177 0.000 1.045 232 V CB -0.357 31.544 31.823 0.130 0.000 0.681 232 V HN 0.212 nan 8.190 nan 0.000 0.459 233 L N -0.167 121.140 121.223 0.140 0.000 2.253 233 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 233 L C 1.064 177.985 176.870 0.086 0.000 1.078 233 L CA 0.690 55.588 54.840 0.097 0.000 0.805 233 L CB 0.042 42.148 42.059 0.079 0.000 0.963 233 L HN 0.483 nan 8.230 nan 0.000 0.459 234 Q N -1.185 118.684 119.800 0.115 0.000 3.557 234 Q HA 0.235 4.575 4.340 -0.000 0.000 0.264 234 Q C -2.406 173.640 176.000 0.077 0.000 0.850 234 Q CA -1.398 54.439 55.803 0.057 0.000 0.833 234 Q CB 0.775 29.504 28.738 -0.015 0.000 1.505 234 Q HN -0.048 nan 8.270 nan 0.000 0.402 235 P HA -0.210 nan 4.420 nan 0.000 0.226 235 P C 0.941 178.314 177.300 0.121 0.000 1.153 235 P CA 1.084 64.305 63.100 0.202 0.000 0.777 235 P CB 0.329 32.132 31.700 0.172 0.000 0.794 236 E N 0.640 120.851 120.200 0.018 0.000 2.265 236 E HA -0.166 4.183 4.350 -0.000 0.000 0.196 236 E C 1.598 178.130 176.600 -0.114 0.000 0.996 236 E CA 0.733 57.125 56.400 -0.014 0.000 0.832 236 E CB -0.623 29.064 29.700 -0.022 0.000 0.756 236 E HN 0.178 nan 8.360 nan 0.000 0.491 237 R N 0.218 120.521 120.500 -0.328 0.000 2.235 237 R HA 0.097 4.437 4.340 -0.000 0.000 0.213 237 R C 0.140 176.148 176.300 -0.487 0.000 1.059 237 R CA 0.298 56.091 56.100 -0.511 0.000 0.997 237 R CB -0.297 29.546 30.300 -0.761 0.000 0.884 237 R HN 0.162 nan 8.270 nan 0.000 0.462 238 F N -0.736 119.181 119.950 -0.055 0.000 2.422 238 F HA 0.187 4.714 4.527 -0.000 0.000 0.333 238 F C 1.119 176.935 175.800 0.027 0.000 1.095 238 F CA -0.947 56.979 58.000 -0.123 0.000 1.038 238 F CB 1.374 39.987 39.000 -0.645 0.000 1.156 238 F HN -0.192 nan 8.300 nan 0.000 0.483 239 D N 0.275 120.826 120.400 0.252 0.000 3.081 239 D HA 0.207 4.847 4.640 -0.000 0.000 0.243 239 D C -0.963 175.452 176.300 0.191 0.000 1.388 239 D CA 0.620 54.757 54.000 0.228 0.000 1.245 239 D CB 0.719 41.629 40.800 0.184 0.000 1.319 239 D HN 0.124 nan 8.370 nan 0.000 0.377 240 V N 2.053 122.004 119.914 0.062 0.000 2.409 240 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 240 V C -0.575 175.515 176.094 -0.006 0.000 1.020 240 V CA -0.788 61.532 62.300 0.032 0.000 0.848 240 V CB 1.748 33.537 31.823 -0.056 0.000 0.990 240 V HN 0.026 nan 8.190 nan 0.000 0.430 241 V N 6.083 126.043 119.914 0.077 0.000 2.378 241 V HA 0.491 4.611 4.120 -0.000 0.000 0.288 241 V C 0.064 176.225 176.094 0.111 0.000 1.016 241 V CA -0.433 61.910 62.300 0.071 0.000 0.840 241 V CB 1.646 33.509 31.823 0.066 0.000 0.994 241 V HN 0.615 nan 8.190 nan 0.000 0.431 245 S N 0.834 116.273 115.700 -0.436 0.000 2.606 245 S HA 0.171 4.641 4.470 -0.000 0.000 0.257 245 S C 1.091 175.519 174.600 -0.288 0.000 1.327 245 S CA 0.474 58.421 58.200 -0.421 0.000 0.984 245 S CB 0.332 63.185 63.200 -0.578 0.000 0.941 245 S HN 0.820 nan 8.310 nan 0.000 0.576 246 N N 0.035 118.536 118.700 -0.332 0.000 2.036 246 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 246 N C 1.577 176.726 175.510 -0.603 0.000 1.037 246 N CA 1.799 54.600 53.050 -0.415 0.000 0.855 246 N CB -0.933 37.261 38.487 -0.488 0.000 1.033 246 N HN 0.661 nan 8.380 nan 0.000 0.423 247 L N 0.077 120.828 121.223 -0.787 0.000 2.044 247 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 247 L C 1.990 178.778 176.870 -0.137 0.000 1.075 247 L CA 1.510 55.971 54.840 -0.633 0.000 0.747 247 L CB -0.924 40.807 42.059 -0.546 0.000 0.903 247 L HN -0.008 nan 8.230 nan 0.000 0.435 248 F N 0.429 120.235 119.950 -0.240 0.000 2.171 248 F HA 0.023 4.550 4.527 -0.000 0.000 0.300 248 F C 2.555 178.262 175.800 -0.155 0.000 1.090 248 F CA 0.806 58.692 58.000 -0.190 0.000 1.293 248 F CB -1.842 37.027 39.000 -0.218 0.000 1.013 248 F HN 0.210 nan 8.300 nan 0.000 0.486 249 G N -0.629 108.195 108.800 0.040 0.000 2.422 249 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 249 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 249 G C 1.545 176.459 174.900 0.024 0.000 1.146 249 G CA 1.025 46.139 45.100 0.024 0.000 0.769 249 G HN 0.285 nan 8.290 nan 0.000 0.547 250 D N 0.942 121.346 120.400 0.008 0.000 2.092 250 D HA -0.112 4.527 4.640 -0.000 0.000 0.193 250 D C 2.569 178.907 176.300 0.063 0.000 0.994 250 D CA 0.794 54.827 54.000 0.055 0.000 0.828 250 D CB -0.298 40.578 40.800 0.127 0.000 0.963 250 D HN 0.363 nan 8.370 nan 0.000 0.450 251 I N 0.228 120.832 120.570 0.057 0.000 2.179 251 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 251 I C 2.554 178.672 176.117 0.000 0.000 1.088 251 I CA 0.715 62.033 61.300 0.031 0.000 1.357 251 I CB -0.213 37.794 38.000 0.012 0.000 1.051 251 I HN 0.047 nan 8.210 nan 0.000 0.409 252 L N 0.313 121.516 121.223 -0.033 0.000 2.201 252 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 252 L C 2.486 179.472 176.870 0.193 0.000 1.105 252 L CA 1.394 56.212 54.840 -0.037 0.000 0.775 252 L CB -0.576 41.402 42.059 -0.136 0.000 0.913 252 L HN 0.372 nan 8.230 nan 0.000 0.440 253 S N -2.572 113.206 115.700 0.130 0.000 2.593 253 S HA -0.031 4.439 4.470 -0.000 0.000 0.217 253 S C 1.152 175.806 174.600 0.089 0.000 0.966 253 S CA 0.333 58.602 58.200 0.116 0.000 0.914 253 S CB 0.042 63.278 63.200 0.060 0.000 0.776 253 S HN 0.298 nan 8.310 nan 0.000 0.523 254 D N 0.963 121.418 120.400 0.092 0.000 2.338 254 D HA 0.199 4.839 4.640 -0.000 0.000 0.224 254 D C 1.659 178.025 176.300 0.111 0.000 0.967 254 D CA 0.202 54.254 54.000 0.087 0.000 0.896 254 D CB -0.215 40.627 40.800 0.070 0.000 1.028 254 D HN 0.288 nan 8.370 nan 0.000 0.493 255 L N 0.743 122.045 121.223 0.133 0.000 2.017 255 L HA 0.079 4.418 4.340 -0.000 0.000 0.208 255 L C 2.077 179.118 176.870 0.284 0.000 1.073 255 L CA 2.117 57.063 54.840 0.176 0.000 0.745 255 L CB -1.030 41.104 42.059 0.126 0.000 0.894 255 L HN 0.091 nan 8.230 nan 0.000 0.432 256 G N -0.249 108.798 108.800 0.411 0.000 2.545 256 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 256 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 256 G C -0.557 174.407 174.900 0.106 0.000 1.218 256 G CA 1.065 46.367 45.100 0.335 0.000 0.787 256 G HN 0.386 nan 8.290 nan 0.000 0.571 257 P HA -0.058 nan 4.420 nan 0.000 0.216 257 P C 2.147 179.495 177.300 0.080 0.000 1.150 257 P CA 1.970 65.099 63.100 0.048 0.000 0.837 257 P CB -0.179 31.554 31.700 0.055 0.000 0.786 258 A N -1.010 121.869 122.820 0.098 0.000 1.902 258 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 258 A C 2.360 180.001 177.584 0.093 0.000 1.181 258 A CA 1.808 53.901 52.037 0.093 0.000 0.623 258 A CB -1.778 17.278 19.000 0.093 0.000 0.818 258 A HN 0.225 nan 8.150 nan 0.000 0.443 259 C N -0.973 118.395 119.300 0.113 0.000 2.422 259 C HA 0.077 4.537 4.460 -0.000 0.000 0.279 259 C C 3.060 178.097 174.990 0.079 0.000 1.305 259 C CA 0.745 59.827 59.018 0.107 0.000 1.757 259 C CB -1.330 26.494 27.740 0.141 0.000 1.962 259 C HN 0.688 nan 8.230 nan 0.000 0.499 260 A N -0.897 121.962 122.820 0.065 0.000 2.238 260 A HA 0.434 4.754 4.320 -0.000 0.000 0.208 260 A C 1.798 179.430 177.584 0.080 0.000 1.177 260 A CA 1.485 53.556 52.037 0.055 0.000 0.804 260 A CB -0.478 18.538 19.000 0.026 0.000 0.823 260 A HN 1.029 nan 8.150 nan 0.000 0.482 261 G N -2.835 106.013 108.800 0.080 0.000 2.380 261 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.197 261 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.197 261 G C 0.314 175.260 174.900 0.077 0.000 1.001 261 G CA 0.516 45.663 45.100 0.077 0.000 0.668 261 G HN 1.432 nan 8.290 nan 0.000 0.483 262 T N -0.285 114.322 114.554 0.088 0.000 2.977 262 T HA 0.458 4.808 4.350 -0.000 0.000 0.345 262 T C 0.700 175.458 174.700 0.097 0.000 1.562 262 T CA 0.176 62.326 62.100 0.084 0.000 1.090 262 T CB 0.883 69.800 68.868 0.081 0.000 1.383 262 T HN 1.059 nan 8.240 nan 0.000 0.484 263 I N 1.462 122.085 120.570 0.088 0.000 3.428 263 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 263 I C 1.658 177.860 176.117 0.141 0.000 1.287 263 I CA 1.305 62.668 61.300 0.105 0.000 1.396 263 I CB -1.371 36.688 38.000 0.098 0.000 1.062 263 I HN 0.723 nan 8.210 nan 0.000 0.471 264 G N 2.452 111.323 108.800 0.119 0.000 2.679 264 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.212 264 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.212 264 G C 1.522 176.538 174.900 0.192 0.000 1.137 264 G CA 0.838 46.015 45.100 0.129 0.000 0.787 264 G HN 0.698 nan 8.290 nan 0.000 0.534 265 I N -2.844 117.852 120.570 0.209 0.000 4.070 265 I HA 0.576 4.746 4.170 -0.000 0.000 0.328 265 I C 1.160 177.449 176.117 0.287 0.000 1.298 265 I CA -0.460 61.014 61.300 0.291 0.000 1.173 265 I CB 0.579 38.794 38.000 0.358 0.000 1.051 265 I HN -0.024 nan 8.210 nan 0.000 0.409 266 A N 4.835 127.735 122.820 0.134 0.000 2.438 266 A HA 0.534 4.854 4.320 -0.000 0.000 0.280 266 A C -2.415 175.082 177.584 -0.146 0.000 1.160 266 A CA -1.050 50.953 52.037 -0.057 0.000 0.821 266 A CB -0.642 18.339 19.000 -0.032 0.000 1.101 266 A HN 0.233 nan 8.150 nan 0.000 0.515 267 P HA 0.487 nan 4.420 nan 0.000 0.283 267 P C -0.588 176.564 177.300 -0.247 0.000 1.278 267 P CA -0.453 62.469 63.100 -0.296 0.000 0.834 267 P CB 1.731 33.120 31.700 -0.519 0.000 1.150 268 S N -1.144 114.478 115.700 -0.130 0.000 2.546 268 S HA 0.743 5.213 4.470 -0.000 0.000 0.272 268 S C -1.256 173.294 174.600 -0.084 0.000 1.140 268 S CA -0.894 57.236 58.200 -0.117 0.000 0.920 268 S CB 1.217 64.349 63.200 -0.114 0.000 1.083 268 S HN 0.578 nan 8.310 nan 0.000 0.476 269 A N 2.967 125.694 122.820 -0.155 0.000 2.267 269 A HA 0.597 4.917 4.320 -0.000 0.000 0.315 269 A C -0.226 177.062 177.584 -0.493 0.000 1.297 269 A CA -0.875 50.945 52.037 -0.362 0.000 0.865 269 A CB 0.275 19.177 19.000 -0.163 0.000 1.165 269 A HN 0.848 nan 8.150 nan 0.000 0.513 270 N N 3.561 121.887 118.700 -0.624 0.000 2.602 270 N HA 0.264 5.004 4.740 -0.000 0.000 0.238 270 N C -1.043 174.111 175.510 -0.594 0.000 1.084 270 N CA 0.016 52.774 53.050 -0.486 0.000 0.952 270 N CB 0.916 39.197 38.487 -0.344 0.000 1.244 270 N HN 0.571 nan 8.380 nan 0.000 0.512 271 L N 1.732 122.594 121.223 -0.601 0.000 2.289 271 L HA 0.300 4.640 4.340 -0.000 0.000 0.285 271 L C 0.819 177.403 176.870 -0.477 0.000 1.049 271 L CA -0.584 53.859 54.840 -0.661 0.000 0.804 271 L CB 1.278 42.891 42.059 -0.743 0.000 1.195 271 L HN 0.391 nan 8.230 nan 0.000 0.428 272 N N 4.541 123.085 118.700 -0.261 0.000 2.678 272 N HA 0.199 4.939 4.740 -0.000 0.000 0.231 272 N C -2.056 173.493 175.510 0.065 0.000 1.038 272 N CA -1.551 51.458 53.050 -0.067 0.000 0.932 272 N CB 1.540 40.116 38.487 0.149 0.000 1.176 272 N HN 0.324 nan 8.380 nan 0.000 0.511 273 P HA -0.068 nan 4.420 nan 0.000 0.220 273 P C 0.372 177.817 177.300 0.242 0.000 1.148 273 P CA 1.144 64.375 63.100 0.218 0.000 0.803 273 P CB 0.398 32.214 31.700 0.194 0.000 0.782 274 E N -0.866 119.460 120.200 0.209 0.000 2.418 274 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 274 E C 0.355 177.017 176.600 0.103 0.000 1.026 274 E CA 0.146 56.640 56.400 0.157 0.000 0.862 274 E CB -0.562 29.237 29.700 0.165 0.000 0.799 274 E HN 0.102 nan 8.360 nan 0.000 0.518 275 R N -0.044 120.539 120.500 0.137 0.000 3.531 275 R HA -0.198 4.142 4.340 -0.000 0.000 0.280 275 R C 0.145 176.434 176.300 -0.018 0.000 1.130 275 R CA 0.472 56.627 56.100 0.092 0.000 0.757 275 R CB -1.983 28.341 30.300 0.040 0.000 1.218 275 R HN 0.174 nan 8.270 nan 0.000 0.454 276 N N -0.238 118.423 118.700 -0.065 0.000 2.376 276 N HA 0.042 4.782 4.740 -0.000 0.000 0.177 276 N C 0.088 175.193 175.510 -0.675 0.000 1.024 276 N CA 1.179 54.013 53.050 -0.360 0.000 0.893 276 N CB 0.207 38.446 38.487 -0.413 0.000 0.980 276 N HN 0.130 nan 8.380 nan 0.000 0.439 277 F N 0.243 120.171 119.950 -0.038 0.000 2.603 277 F HA 0.447 4.974 4.527 -0.000 0.000 0.317 277 F C -2.056 173.622 175.800 -0.204 0.000 1.066 277 F CA -2.534 55.343 58.000 -0.205 0.000 0.941 277 F CB 1.361 40.251 39.000 -0.184 0.000 1.291 277 F HN -0.251 nan 8.300 nan 0.000 0.472 278 P HA 0.114 nan 4.420 nan 0.000 0.268 278 P C -0.651 176.644 177.300 -0.008 0.000 1.204 278 P CA 0.017 63.078 63.100 -0.064 0.000 0.768 278 P CB 0.960 32.587 31.700 -0.121 0.000 0.842 279 S N 1.745 117.480 115.700 0.060 0.000 2.632 279 S HA 0.461 4.931 4.470 -0.000 0.000 0.267 279 S C 0.101 174.601 174.600 -0.165 0.000 1.276 279 S CA -0.555 57.564 58.200 -0.135 0.000 0.998 279 S CB 0.385 63.367 63.200 -0.363 0.000 0.953 279 S HN 0.464 nan 8.310 nan 0.000 0.547 280 L N 1.875 122.834 121.223 -0.439 0.000 2.362 280 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 280 L C -1.957 174.588 176.870 -0.541 0.000 0.998 280 L CA -0.585 54.085 54.840 -0.284 0.000 0.820 280 L CB 0.798 42.741 42.059 -0.193 0.000 1.270 280 L HN 0.562 nan 8.230 nan 0.000 0.415 281 F N 3.216 123.217 119.950 0.085 0.000 2.493 281 F HA 0.571 5.098 4.527 -0.000 0.000 0.329 281 F C -0.202 175.689 175.800 0.151 0.000 1.126 281 F CA -0.406 57.668 58.000 0.125 0.000 0.937 281 F CB 1.874 40.998 39.000 0.207 0.000 1.146 281 F HN 0.486 nan 8.300 nan 0.000 0.442 282 E N 3.166 123.479 120.200 0.188 0.000 2.407 282 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 282 E C -3.324 173.256 176.600 -0.034 0.000 1.012 282 E CA -2.560 53.886 56.400 0.078 0.000 0.800 282 E CB 2.643 32.454 29.700 0.186 0.000 1.276 282 E HN 0.091 nan 8.360 nan 0.000 0.452 283 P HA -0.027 nan 4.420 nan 0.000 0.272 283 P C 0.933 178.070 177.300 -0.272 0.000 1.230 283 P CA -0.434 62.481 63.100 -0.307 0.000 0.788 283 P CB 1.014 32.245 31.700 -0.782 0.000 0.949 284 V N 0.599 120.397 119.914 -0.192 0.000 2.343 284 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 284 V C 1.418 177.470 176.094 -0.069 0.000 1.051 284 V CA 1.876 64.118 62.300 -0.097 0.000 1.036 284 V CB -1.996 29.803 31.823 -0.039 0.000 0.654 284 V HN 0.751 nan 8.190 nan 0.000 0.451 285 H N -0.167 118.912 119.070 0.014 0.000 2.822 285 H HA 0.483 5.039 4.556 -0.000 0.000 0.373 285 H C 0.609 175.943 175.328 0.011 0.000 1.223 285 H CA 0.053 56.110 56.048 0.015 0.000 1.436 285 H CB 0.084 29.857 29.762 0.018 0.000 1.439 285 H HN 0.134 nan 8.280 nan 0.000 0.618 286 G N -0.528 108.419 108.800 0.244 0.000 2.630 286 G HA2 0.238 4.198 3.960 -0.000 0.000 0.223 286 G HA3 0.238 4.198 3.960 -0.000 0.000 0.223 286 G C 0.727 175.744 174.900 0.194 0.000 1.434 286 G CA -0.325 44.870 45.100 0.157 0.000 1.057 286 G HN 0.832 nan 8.290 nan 0.000 0.570 287 S N -1.168 114.589 115.700 0.094 0.000 2.562 287 S HA 0.323 4.793 4.470 -0.000 0.000 0.221 287 S C 1.496 176.144 174.600 0.081 0.000 0.975 287 S CA 1.062 59.308 58.200 0.077 0.000 0.918 287 S CB -0.277 62.978 63.200 0.090 0.000 0.772 287 S HN 2.099 nan 8.310 nan 0.000 0.531 288 A N 2.202 125.049 122.820 0.045 0.000 2.154 288 A HA -0.097 4.223 4.320 -0.000 0.000 0.274 288 A C -0.872 176.747 177.584 0.060 0.000 1.373 288 A CA 0.585 52.635 52.037 0.021 0.000 0.751 288 A CB -1.856 17.139 19.000 -0.009 0.000 1.149 288 A HN 0.511 nan 8.150 nan 0.000 0.337 289 P HA -0.118 nan 4.420 nan 0.000 0.219 289 P C 1.094 178.386 177.300 -0.013 0.000 1.146 289 P CA 1.308 64.308 63.100 -0.166 0.000 0.808 289 P CB 0.149 31.405 31.700 -0.740 0.000 0.779 290 D N -0.577 119.803 120.400 -0.033 0.000 2.363 290 D HA -0.021 4.619 4.640 -0.000 0.000 0.220 290 D C 1.374 177.698 176.300 0.040 0.000 0.994 290 D CA 0.684 54.681 54.000 -0.006 0.000 0.890 290 D CB 0.302 41.082 40.800 -0.033 0.000 0.906 290 D HN 0.268 nan 8.370 nan 0.000 0.530 291 I N -3.536 117.081 120.570 0.078 0.000 4.240 291 I HA 0.254 4.424 4.170 -0.000 0.000 0.331 291 I C 0.281 176.476 176.117 0.130 0.000 1.381 291 I CA -0.668 60.675 61.300 0.072 0.000 1.136 291 I CB -0.028 37.992 38.000 0.032 0.000 1.137 291 I HN -0.304 nan 8.210 nan 0.000 0.411 292 F N 4.094 124.091 119.950 0.078 0.000 2.578 292 F HA 0.479 5.006 4.527 -0.000 0.000 0.376 292 F C 1.295 177.150 175.800 0.093 0.000 1.085 292 F CA 1.166 59.234 58.000 0.115 0.000 1.260 292 F CB 0.617 39.772 39.000 0.258 0.000 1.095 292 F HN 0.362 nan 8.300 nan 0.000 0.573 293 G N 4.994 113.356 108.800 -0.729 0.000 2.259 293 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 293 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 293 G C 0.841 175.575 174.900 -0.277 0.000 1.001 293 G CA 0.190 44.905 45.100 -0.641 0.000 0.627 293 G HN 0.719 nan 8.290 nan 0.000 0.501 294 K N 1.038 121.344 120.400 -0.157 0.000 2.372 294 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 294 K C 0.640 177.200 176.600 -0.066 0.000 1.022 294 K CA 0.206 56.439 56.287 -0.090 0.000 1.125 294 K CB -0.062 32.407 32.500 -0.051 0.000 0.855 294 K HN 0.277 nan 8.250 nan 0.000 0.524 295 N N 1.934 120.591 118.700 -0.071 0.000 2.699 295 N HA -0.179 4.561 4.740 -0.000 0.000 0.256 295 N C 0.493 175.988 175.510 -0.024 0.000 0.993 295 N CA 1.176 54.202 53.050 -0.039 0.000 0.759 295 N CB -1.100 37.361 38.487 -0.044 0.000 0.906 295 N HN 0.647 nan 8.380 nan 0.000 0.541 296 I N -4.113 116.446 120.570 -0.018 0.000 4.154 296 I HA 0.340 4.510 4.170 -0.000 0.000 0.334 296 I C 0.839 176.948 176.117 -0.014 0.000 1.371 296 I CA -0.472 60.819 61.300 -0.014 0.000 1.110 296 I CB 0.531 38.523 38.000 -0.014 0.000 1.085 296 I HN 0.083 nan 8.210 nan 0.000 0.398 297 A N 2.544 125.356 122.820 -0.014 0.000 2.546 297 A HA 0.056 4.376 4.320 -0.000 0.000 0.243 297 A C 0.257 177.825 177.584 -0.028 0.000 1.063 297 A CA 0.164 52.179 52.037 -0.037 0.000 0.757 297 A CB -0.168 18.813 19.000 -0.032 0.000 0.991 297 A HN 0.498 nan 8.150 nan 0.000 0.503 298 N N 3.213 121.890 118.700 -0.038 0.000 2.438 298 N HA 0.135 4.875 4.740 -0.000 0.000 0.267 298 N C -1.657 173.876 175.510 0.038 0.000 1.222 298 N CA -1.674 51.378 53.050 0.003 0.000 0.930 298 N CB 1.040 39.538 38.487 0.018 0.000 1.083 298 N HN 0.371 nan 8.380 nan 0.000 0.476 299 P HA 0.105 nan 4.420 nan 0.000 0.255 299 P C 1.399 178.765 177.300 0.110 0.000 1.248 299 P CA 0.255 63.403 63.100 0.079 0.000 0.807 299 P CB 0.438 32.166 31.700 0.046 0.000 1.150 300 I N 0.033 120.667 120.570 0.107 0.000 2.226 300 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 300 I C 1.667 177.928 176.117 0.239 0.000 1.100 300 I CA 0.438 61.817 61.300 0.130 0.000 1.374 300 I CB -0.764 37.284 38.000 0.080 0.000 1.057 300 I HN -0.056 nan 8.210 nan 0.000 0.413 304 W N 2.991 124.348 121.300 0.095 0.000 2.338 304 W HA -0.106 4.554 4.660 -0.000 0.000 0.304 304 W C 2.337 178.949 176.519 0.155 0.000 1.212 304 W CA 2.281 59.683 57.345 0.096 0.000 1.264 304 W CB -0.584 28.934 29.460 0.098 0.000 1.142 304 W HN 0.032 nan 8.180 nan 0.000 0.512 305 S N 0.061 115.987 115.700 0.377 0.000 2.387 305 S HA -0.167 4.303 4.470 -0.000 0.000 0.230 305 S C 2.051 176.879 174.600 0.380 0.000 1.035 305 S CA 1.671 60.076 58.200 0.341 0.000 1.014 305 S CB -1.004 62.382 63.200 0.310 0.000 0.836 305 S HN 0.434 nan 8.310 nan 0.000 0.466 306 G N 1.178 110.222 108.800 0.406 0.000 2.418 306 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 306 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 306 G C 1.567 176.486 174.900 0.033 0.000 1.158 306 G CA 0.861 46.023 45.100 0.103 0.000 0.771 306 G HN 0.581 nan 8.290 nan 0.000 0.545 307 A N 0.405 123.329 122.820 0.173 0.000 1.902 307 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 307 A C 1.609 179.402 177.584 0.349 0.000 1.181 307 A CA 0.511 52.676 52.037 0.213 0.000 0.623 307 A CB -0.397 18.689 19.000 0.144 0.000 0.818 307 A HN 0.352 nan 8.150 nan 0.000 0.443 311 E N 0.877 121.093 120.200 0.027 0.000 2.085 311 E HA -0.236 4.113 4.350 -0.000 0.000 0.194 311 E C 1.919 178.515 176.600 -0.005 0.000 0.994 311 E CA 2.081 58.469 56.400 -0.020 0.000 0.801 311 E CB 0.053 29.653 29.700 -0.166 0.000 0.743 311 E HN 0.372 nan 8.360 nan 0.000 0.453 312 F N 0.781 120.657 119.950 -0.123 0.000 2.163 312 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 312 F C 1.878 177.570 175.800 -0.181 0.000 1.094 312 F CA 1.024 58.984 58.000 -0.066 0.000 1.290 312 F CB -0.024 39.050 39.000 0.124 0.000 1.017 312 F HN -0.007 nan 8.300 nan 0.000 0.483 313 L N -0.551 120.466 121.223 -0.344 0.000 2.156 313 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 313 L C 2.702 179.107 176.870 -0.776 0.000 1.095 313 L CA 1.040 55.428 54.840 -0.753 0.000 0.770 313 L CB -1.374 39.981 42.059 -1.173 0.000 0.914 313 L HN 0.303 nan 8.230 nan 0.000 0.439 314 G N -1.427 107.032 108.800 -0.567 0.000 2.418 314 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 314 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 314 G C 0.914 175.678 174.900 -0.227 0.000 1.158 314 G CA 0.817 45.655 45.100 -0.437 0.000 0.771 314 G HN 0.468 nan 8.290 nan 0.000 0.545 315 Q N -1.719 117.953 119.800 -0.213 0.000 2.108 315 Q HA -0.278 4.062 4.340 -0.000 0.000 0.376 315 Q C 1.942 177.897 176.000 -0.074 0.000 1.048 315 Q CA 1.779 57.487 55.803 -0.159 0.000 0.965 315 Q CB -1.718 26.919 28.738 -0.170 0.000 2.066 315 Q HN 0.528 nan 8.270 nan 0.000 0.828 316 G N 0.074 108.846 108.800 -0.047 0.000 2.986 316 G HA2 0.023 3.983 3.960 -0.000 0.000 0.213 316 G HA3 0.023 3.983 3.960 -0.000 0.000 0.213 316 G C -0.220 174.694 174.900 0.023 0.000 1.156 316 G CA 0.329 45.422 45.100 -0.011 0.000 0.763 316 G HN 0.300 nan 8.290 nan 0.000 0.547 317 D N 1.189 121.616 120.400 0.046 0.000 2.316 317 D HA 0.062 4.702 4.640 -0.000 0.000 0.245 317 D C 1.651 178.037 176.300 0.144 0.000 1.171 317 D CA -0.382 53.693 54.000 0.125 0.000 0.856 317 D CB 1.085 42.026 40.800 0.234 0.000 1.090 317 D HN 0.375 nan 8.370 nan 0.000 0.476 318 E N 4.550 124.812 120.200 0.103 0.000 2.204 318 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 318 E C 1.192 177.832 176.600 0.066 0.000 0.989 318 E CA 0.591 57.036 56.400 0.075 0.000 0.824 318 E CB -0.030 29.704 29.700 0.055 0.000 0.756 318 E HN 0.465 nan 8.360 nan 0.000 0.477 319 R N -0.181 120.372 120.500 0.088 0.000 2.081 319 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 319 R C 2.184 178.405 176.300 -0.132 0.000 1.131 319 R CA 1.829 57.928 56.100 -0.000 0.000 0.960 319 R CB -0.471 29.828 30.300 -0.001 0.000 0.856 319 R HN 0.257 nan 8.270 nan 0.000 0.436 320 Y N 0.341 120.625 120.300 -0.027 0.000 2.263 320 Y HA -0.193 4.357 4.550 -0.000 0.000 0.292 320 Y C 2.686 178.552 175.900 -0.057 0.000 1.130 320 Y CA 1.187 59.262 58.100 -0.040 0.000 1.179 320 Y CB -0.088 38.364 38.460 -0.013 0.000 0.998 320 Y HN 0.038 nan 8.280 nan 0.000 0.532 321 Q N 0.771 120.630 119.800 0.098 0.000 2.079 321 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 321 Q C 2.035 178.048 176.000 0.020 0.000 0.974 321 Q CA 1.601 57.438 55.803 0.056 0.000 0.840 321 Q CB -0.105 28.657 28.738 0.040 0.000 0.898 321 Q HN 0.299 nan 8.270 nan 0.000 0.430 322 R N -0.637 119.804 120.500 -0.098 0.000 2.092 322 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 322 R C 2.189 178.221 176.300 -0.447 0.000 1.119 322 R CA 0.965 56.938 56.100 -0.212 0.000 0.970 322 R CB -0.386 29.788 30.300 -0.210 0.000 0.864 322 R HN 0.317 nan 8.270 nan 0.000 0.440 323 A N 1.033 123.486 122.820 -0.611 0.000 1.877 323 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 323 A C 2.061 179.577 177.584 -0.113 0.000 1.186 323 A CA 1.529 53.303 52.037 -0.438 0.000 0.620 323 A CB -0.874 17.944 19.000 -0.303 0.000 0.822 323 A HN 0.418 nan 8.150 nan 0.000 0.443 324 H N 0.328 119.339 119.070 -0.099 0.000 2.290 324 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 324 H C 1.366 176.679 175.328 -0.024 0.000 1.087 324 H CA 2.165 58.202 56.048 -0.018 0.000 1.291 324 H CB -0.277 29.503 29.762 0.029 0.000 1.369 324 H HN 0.393 nan 8.280 nan 0.000 0.492 325 D N 0.883 121.290 120.400 0.011 0.000 2.144 325 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 325 D C 0.643 176.886 176.300 -0.096 0.000 0.984 325 D CA 0.802 54.783 54.000 -0.032 0.000 0.834 325 D CB -0.482 40.359 40.800 0.069 0.000 0.955 325 D HN 0.423 nan 8.370 nan 0.000 0.465 329 N N 1.726 120.322 118.700 -0.174 0.000 2.069 329 N HA -0.095 4.645 4.740 -0.000 0.000 0.191 329 N C 1.587 177.021 175.510 -0.126 0.000 1.031 329 N CA 2.171 55.154 53.050 -0.112 0.000 0.852 329 N CB 0.225 38.674 38.487 -0.063 0.000 1.018 329 N HN 0.402 nan 8.380 nan 0.000 0.423 330 A N 0.767 123.511 122.820 -0.128 0.000 1.902 330 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 330 A C 2.515 180.000 177.584 -0.165 0.000 1.181 330 A CA 1.085 53.052 52.037 -0.117 0.000 0.623 330 A CB -0.705 18.241 19.000 -0.089 0.000 0.818 330 A HN 0.370 nan 8.150 nan 0.000 0.443 331 I N -0.439 119.987 120.570 -0.239 0.000 2.163 331 I HA -0.291 3.878 4.170 -0.000 0.000 0.243 331 I C 2.533 178.402 176.117 -0.414 0.000 1.085 331 I CA 1.801 62.897 61.300 -0.340 0.000 1.347 331 I CB -0.446 37.269 38.000 -0.475 0.000 1.044 331 I HN 0.423 nan 8.210 nan 0.000 0.408 332 E N 0.442 120.401 120.200 -0.403 0.000 2.058 332 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 332 E C 2.365 178.863 176.600 -0.169 0.000 0.997 332 E CA 1.300 57.521 56.400 -0.299 0.000 0.801 332 E CB -0.100 29.534 29.700 -0.110 0.000 0.746 332 E HN 0.398 nan 8.360 nan 0.000 0.450 333 R N 0.187 120.609 120.500 -0.131 0.000 2.081 333 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 333 R C 2.454 178.703 176.300 -0.085 0.000 1.131 333 R CA 1.045 57.094 56.100 -0.084 0.000 0.960 333 R CB -0.372 29.888 30.300 -0.068 0.000 0.856 333 R HN 0.050 nan 8.270 nan 0.000 0.436 334 V N 1.329 121.178 119.914 -0.109 0.000 2.343 334 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 334 V C 2.200 178.239 176.094 -0.091 0.000 1.051 334 V CA 1.706 63.950 62.300 -0.093 0.000 1.036 334 V CB -0.316 31.448 31.823 -0.099 0.000 0.654 334 V HN 0.283 nan 8.190 nan 0.000 0.451 335 I N 0.226 120.716 120.570 -0.133 0.000 2.179 335 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 335 I C 2.651 178.738 176.117 -0.050 0.000 1.088 335 I CA 1.506 62.742 61.300 -0.107 0.000 1.357 335 I CB -0.593 37.297 38.000 -0.182 0.000 1.051 335 I HN 0.295 nan 8.210 nan 0.000 0.409 336 A N 0.316 123.108 122.820 -0.046 0.000 1.940 336 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 336 A C 1.899 179.473 177.584 -0.016 0.000 1.176 336 A CA 2.086 54.113 52.037 -0.016 0.000 0.631 336 A CB -0.559 18.434 19.000 -0.012 0.000 0.814 336 A HN 0.354 nan 8.150 nan 0.000 0.446 337 D N -1.321 119.063 120.400 -0.028 0.000 2.269 337 D HA 0.140 4.780 4.640 -0.000 0.000 0.208 337 D C 1.517 177.806 176.300 -0.018 0.000 0.963 337 D CA 1.361 55.347 54.000 -0.023 0.000 0.864 337 D CB -0.214 40.569 40.800 -0.029 0.000 0.936 337 D HN 0.653 nan 8.370 nan 0.000 0.505 338 G N 0.207 108.995 108.800 -0.020 0.000 2.143 338 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 338 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 338 G C 0.405 175.295 174.900 -0.018 0.000 0.981 338 G CA 0.348 45.439 45.100 -0.014 0.000 0.665 338 G HN 0.254 nan 8.290 nan 0.000 0.528 339 S N 0.594 116.278 115.700 -0.027 0.000 4.183 339 S HA 0.488 4.958 4.470 -0.000 0.000 0.195 339 S C 0.597 175.180 174.600 -0.029 0.000 1.421 339 S CA 0.336 58.520 58.200 -0.027 0.000 0.920 339 S CB 0.148 63.329 63.200 -0.032 0.000 1.525 339 S HN 1.509 nan 8.310 nan 0.000 0.447 340 V N -1.139 118.762 119.914 -0.021 0.000 3.167 340 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 340 V C 0.261 176.349 176.094 -0.010 0.000 1.207 340 V CA -1.294 60.995 62.300 -0.018 0.000 1.059 340 V CB 1.150 32.963 31.823 -0.017 0.000 1.079 340 V HN 0.398 nan 8.190 nan 0.000 0.446 341 T N -1.736 112.815 114.554 -0.006 0.000 2.816 341 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 341 T C -1.884 172.816 174.700 0.000 0.000 0.993 341 T CA -1.229 60.869 62.100 -0.004 0.000 0.994 341 T CB 0.759 69.625 68.868 -0.004 0.000 1.025 341 T HN 0.597 nan 8.240 nan 0.000 0.529 342 P HA -0.064 nan 4.420 nan 0.000 0.219 342 P C 0.696 178.000 177.300 0.007 0.000 1.146 342 P CA 0.994 64.095 63.100 0.002 0.000 0.808 342 P CB -0.150 31.549 31.700 -0.001 0.000 0.779 346 G N -0.229 108.573 108.800 0.004 0.000 2.557 346 G HA2 0.511 4.471 3.960 -0.000 0.000 0.302 346 G HA3 0.511 4.471 3.960 -0.000 0.000 0.302 346 G C 0.871 175.769 174.900 -0.003 0.000 1.311 346 G CA 0.639 45.739 45.100 -0.001 0.000 1.030 346 G HN 0.649 nan 8.290 nan 0.000 0.509 347 T N -2.138 112.413 114.554 -0.005 0.000 3.043 347 T HA 0.348 4.698 4.350 -0.000 0.000 0.272 347 T C 0.725 175.420 174.700 -0.009 0.000 0.990 347 T CA -0.334 61.762 62.100 -0.007 0.000 0.897 347 T CB -0.260 68.605 68.868 -0.006 0.000 1.111 347 T HN 0.191 nan 8.240 nan 0.000 0.529 348 L N 3.197 124.414 121.223 -0.010 0.000 2.436 348 L HA 0.492 4.832 4.340 -0.000 0.000 0.265 348 L C 1.077 177.939 176.870 -0.012 0.000 1.168 348 L CA -0.773 54.060 54.840 -0.012 0.000 0.815 348 L CB 0.905 42.956 42.059 -0.014 0.000 1.109 348 L HN 0.371 nan 8.230 nan 0.000 0.462 349 S N 0.192 115.884 115.700 -0.014 0.000 2.645 349 S HA 0.134 4.604 4.470 -0.000 0.000 0.266 349 S C 1.092 175.685 174.600 -0.012 0.000 1.258 349 S CA -0.377 57.815 58.200 -0.015 0.000 0.990 349 S CB 1.336 64.526 63.200 -0.018 0.000 0.967 349 S HN 0.650 nan 8.310 nan 0.000 0.556 350 T N 1.813 116.360 114.554 -0.011 0.000 2.624 350 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 350 T C 1.832 176.529 174.700 -0.005 0.000 1.041 350 T CA 2.316 64.413 62.100 -0.005 0.000 1.159 350 T CB -0.639 68.228 68.868 -0.000 0.000 0.863 350 T HN 0.684 nan 8.240 nan 0.000 0.434 351 Q N 0.842 120.637 119.800 -0.010 0.000 2.119 351 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 351 Q C 2.458 178.450 176.000 -0.013 0.000 0.972 351 Q CA 1.214 57.011 55.803 -0.011 0.000 0.847 351 Q CB -0.270 28.459 28.738 -0.014 0.000 0.903 351 Q HN 0.598 nan 8.270 nan 0.000 0.433 352 Q N -0.578 119.213 119.800 -0.014 0.000 2.119 352 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 352 Q C 2.025 178.015 176.000 -0.017 0.000 0.972 352 Q CA 1.335 57.129 55.803 -0.016 0.000 0.847 352 Q CB 0.069 28.797 28.738 -0.016 0.000 0.903 352 Q HN 0.235 nan 8.270 nan 0.000 0.433 353 V N 0.254 120.158 119.914 -0.015 0.000 2.358 353 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 353 V C 2.237 178.321 176.094 -0.018 0.000 1.047 353 V CA 1.917 64.206 62.300 -0.018 0.000 1.035 353 V CB -1.203 30.611 31.823 -0.015 0.000 0.658 353 V HN 0.515 nan 8.190 nan 0.000 0.452 354 G N -0.071 108.723 108.800 -0.010 0.000 2.476 354 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 354 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 354 G C 1.776 176.667 174.900 -0.014 0.000 1.164 354 G CA 1.248 46.343 45.100 -0.007 0.000 0.768 354 G HN 0.615 nan 8.290 nan 0.000 0.560 355 A N 1.059 123.869 122.820 -0.016 0.000 1.902 355 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 355 A C 2.826 180.397 177.584 -0.022 0.000 1.181 355 A CA 2.329 54.355 52.037 -0.018 0.000 0.623 355 A CB -0.781 18.209 19.000 -0.018 0.000 0.818 355 A HN 0.848 nan 8.150 nan 0.000 0.443 356 A N -0.163 122.643 122.820 -0.024 0.000 1.902 356 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 356 A C 2.113 179.675 177.584 -0.036 0.000 1.181 356 A CA 1.507 53.527 52.037 -0.030 0.000 0.623 356 A CB -0.560 18.421 19.000 -0.032 0.000 0.818 356 A HN 0.499 nan 8.150 nan 0.000 0.443 357 I N -1.107 119.439 120.570 -0.039 0.000 2.252 357 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 357 I C 2.803 178.897 176.117 -0.037 0.000 1.102 357 I CA 1.358 62.630 61.300 -0.048 0.000 1.385 357 I CB -0.285 37.685 38.000 -0.050 0.000 1.064 357 I HN 0.367 nan 8.210 nan 0.000 0.414 358 S N 0.554 116.239 115.700 -0.026 0.000 2.359 358 S HA -0.279 4.191 4.470 -0.000 0.000 0.224 358 S C 1.795 176.382 174.600 -0.023 0.000 1.035 358 S CA 2.239 60.426 58.200 -0.021 0.000 1.018 358 S CB -0.304 62.886 63.200 -0.017 0.000 0.876 358 S HN 0.486 nan 8.310 nan 0.000 0.448 359 D N -0.101 120.284 120.400 -0.024 0.000 2.117 359 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 359 D C 1.991 178.275 176.300 -0.027 0.000 0.982 359 D CA 1.773 55.759 54.000 -0.024 0.000 0.828 359 D CB -0.488 40.298 40.800 -0.023 0.000 0.967 359 D HN 0.392 nan 8.370 nan 0.000 0.464 360 T N 0.414 114.949 114.554 -0.032 0.000 2.720 360 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 360 T C 1.996 176.676 174.700 -0.033 0.000 1.037 360 T CA 1.046 63.125 62.100 -0.035 0.000 1.144 360 T CB -0.457 68.384 68.868 -0.045 0.000 0.864 360 T HN 0.177 nan 8.240 nan 0.000 0.444 361 L N 0.740 121.944 121.223 -0.031 0.000 2.017 361 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 361 L C 2.703 179.560 176.870 -0.022 0.000 1.073 361 L CA 1.620 56.447 54.840 -0.021 0.000 0.745 361 L CB -0.519 41.531 42.059 -0.014 0.000 0.894 361 L HN 0.271 nan 8.230 nan 0.000 0.432 362 A N -0.299 122.505 122.820 -0.026 0.000 2.019 362 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 362 A C 2.210 179.772 177.584 -0.037 0.000 1.164 362 A CA 1.480 53.496 52.037 -0.035 0.000 0.644 362 A CB -0.491 18.491 19.000 -0.030 0.000 0.805 362 A HN 0.524 nan 8.150 nan 0.000 0.449 363 R N -0.898 119.583 120.500 -0.031 0.000 2.317 363 R HA 0.306 4.646 4.340 -0.000 0.000 0.208 363 R C 0.096 176.380 176.300 -0.027 0.000 0.914 363 R CA -0.323 55.761 56.100 -0.028 0.000 1.060 363 R CB -0.177 30.108 30.300 -0.025 0.000 1.015 363 R HN 0.416 nan 8.270 nan 0.000 0.498 364 L N 0.000 121.207 121.223 -0.026 0.000 2.949 364 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 364 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 364 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502