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 3gl0_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLXXX XXXXXXXXXX XXXXXXEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLXXXX XPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.328 177.584 -0.426 0.000 1.274 2 A CA 0.000 51.808 52.037 -0.382 0.000 0.836 2 A CB 0.000 18.703 19.000 -0.496 0.000 0.831 3 T N 1.956 116.211 114.554 -0.498 0.000 2.853 3 T HA 0.693 5.044 4.350 0.000 0.000 0.317 3 T C -1.036 173.437 174.700 -0.379 0.000 1.059 3 T CA -0.089 61.820 62.100 -0.318 0.000 0.954 3 T CB -0.928 67.856 68.868 -0.141 0.000 0.994 3 T HN 0.482 nan 8.240 nan 0.000 0.479 4 F N 2.685 122.664 119.950 0.049 0.000 2.556 4 F HA 0.612 5.139 4.527 0.000 0.000 0.327 4 F C 0.038 175.874 175.800 0.060 0.000 1.059 4 F CA -1.467 56.562 58.000 0.048 0.000 0.953 4 F CB 1.728 40.697 39.000 -0.052 0.000 1.227 4 F HN 0.174 nan 8.300 nan 0.000 0.478 5 V N 3.167 123.269 119.914 0.313 0.000 2.353 5 V HA 0.294 4.414 4.120 0.000 0.000 0.264 5 V C 0.855 177.035 176.094 0.144 0.000 1.049 5 V CA -0.301 62.121 62.300 0.204 0.000 0.896 5 V CB 0.604 32.556 31.823 0.215 0.000 1.025 5 V HN 0.713 nan 8.190 nan 0.000 0.475 6 R N 2.346 122.869 120.500 0.037 0.000 2.223 6 R HA 0.119 4.459 4.340 0.000 0.000 0.198 6 R C 0.214 176.309 176.300 -0.343 0.000 0.984 6 R CA 0.148 56.196 56.100 -0.087 0.000 1.018 6 R CB 0.188 30.463 30.300 -0.041 0.000 0.945 6 R HN 0.544 nan 8.270 nan 0.000 0.479 7 N N 1.451 119.964 118.700 -0.311 0.000 3.124 7 N HA 0.246 4.986 4.740 0.000 0.000 0.284 7 N C -1.026 173.924 175.510 -0.933 0.000 1.209 7 N CA 0.166 52.885 53.050 -0.551 0.000 1.149 7 N CB 1.190 39.682 38.487 0.007 0.000 1.434 7 N HN 0.192 nan 8.380 nan 0.000 0.529 8 A N 0.120 121.958 122.820 -1.636 0.000 2.597 8 A HA 0.458 4.778 4.320 0.000 0.000 0.292 8 A C -1.746 175.301 177.584 -0.896 0.000 1.057 8 A CA -0.918 50.493 52.037 -1.043 0.000 0.674 8 A CB 0.568 19.277 19.000 -0.484 0.000 1.278 8 A HN 0.333 nan 8.150 nan 0.000 0.416 9 W N 0.562 121.762 121.300 -0.165 0.000 2.311 9 W HA 0.582 5.242 4.660 0.000 0.000 0.310 9 W C -0.639 175.941 176.519 0.102 0.000 1.274 9 W CA 0.696 58.130 57.345 0.149 0.000 1.215 9 W CB 0.616 30.126 29.460 0.083 0.000 1.227 9 W HN 0.570 nan 8.180 nan 0.000 0.523 10 Y N 1.470 122.068 120.300 0.496 0.000 2.446 10 Y HA 0.424 4.975 4.550 0.000 0.000 0.345 10 Y C 0.142 176.087 175.900 0.075 0.000 0.984 10 Y CA -1.420 56.845 58.100 0.275 0.000 1.058 10 Y CB 1.219 39.701 38.460 0.037 0.000 1.220 10 Y HN -0.076 nan 8.280 nan 0.000 0.455 11 V N 3.089 122.859 119.914 -0.240 0.000 2.529 11 V HA 0.124 4.245 4.120 0.000 0.000 0.292 11 V C 0.625 176.432 176.094 -0.478 0.000 1.028 11 V CA 0.779 62.638 62.300 -0.735 0.000 1.074 11 V CB 0.600 31.676 31.823 -1.244 0.000 0.958 11 V HN 1.053 nan 8.190 nan 0.000 0.481 12 A N 3.953 126.503 122.820 -0.449 0.000 2.167 12 A HA 0.801 5.122 4.320 0.000 0.000 0.208 12 A C 0.846 178.255 177.584 -0.291 0.000 1.198 12 A CA 0.740 52.621 52.037 -0.259 0.000 0.863 12 A CB 0.299 19.196 19.000 -0.173 0.000 0.904 12 A HN 1.270 nan 8.150 nan 0.000 0.484 13 A N -1.121 121.382 122.820 -0.528 0.000 2.586 13 A HA 0.602 4.922 4.320 0.000 0.000 0.291 13 A C -1.305 176.007 177.584 -0.454 0.000 1.062 13 A CA -0.575 51.257 52.037 -0.342 0.000 0.666 13 A CB 0.171 19.051 19.000 -0.199 0.000 1.281 13 A HN 0.224 nan 8.150 nan 0.000 0.421 14 L N 1.488 122.587 121.223 -0.206 0.000 2.375 14 L HA 0.368 4.708 4.340 0.000 0.000 0.271 14 L C -1.250 175.534 176.870 -0.143 0.000 1.107 14 L CA -1.970 52.763 54.840 -0.179 0.000 0.806 14 L CB 1.313 43.336 42.059 -0.059 0.000 1.146 14 L HN 0.577 nan 8.230 nan 0.000 0.447 15 P HA -0.211 nan 4.420 nan 0.000 0.218 15 P C 0.955 178.212 177.300 -0.071 0.000 1.148 15 P CA 1.257 64.298 63.100 -0.098 0.000 0.822 15 P CB 0.009 31.660 31.700 -0.082 0.000 0.784 16 E N 0.759 120.920 120.200 -0.065 0.000 2.409 16 E HA -0.169 4.181 4.350 0.000 0.000 0.198 16 E C 1.332 177.902 176.600 -0.050 0.000 1.024 16 E CA 0.885 57.256 56.400 -0.049 0.000 0.861 16 E CB -0.719 28.956 29.700 -0.043 0.000 0.788 16 E HN 0.398 nan 8.360 nan 0.000 0.521 17 E N 0.660 120.822 120.200 -0.064 0.000 2.358 17 E HA 0.108 4.458 4.350 0.000 0.000 0.195 17 E C 0.544 177.107 176.600 -0.062 0.000 1.010 17 E CA 0.192 56.547 56.400 -0.074 0.000 0.856 17 E CB 0.223 29.859 29.700 -0.106 0.000 0.795 17 E HN 0.258 nan 8.360 nan 0.000 0.504 18 L N 0.793 121.985 121.223 -0.052 0.000 2.331 18 L HA 0.346 4.686 4.340 0.000 0.000 0.275 18 L C 0.299 177.164 176.870 -0.008 0.000 1.022 18 L CA -0.548 54.274 54.840 -0.029 0.000 0.812 18 L CB 1.591 43.626 42.059 -0.040 0.000 1.257 18 L HN 0.023 nan 8.230 nan 0.000 0.435 19 S N 0.034 115.747 115.700 0.022 0.000 2.873 19 S HA 0.254 4.724 4.470 0.000 0.000 0.303 19 S C 0.201 174.847 174.600 0.076 0.000 1.222 19 S CA -0.847 57.371 58.200 0.031 0.000 0.923 19 S CB 1.365 64.573 63.200 0.013 0.000 1.286 19 S HN 0.603 nan 8.310 nan 0.000 0.571 20 E N 0.409 120.647 120.200 0.063 0.000 2.427 20 E HA 0.050 4.400 4.350 0.000 0.000 0.196 20 E C 0.191 176.817 176.600 0.043 0.000 1.028 20 E CA 0.343 56.792 56.400 0.082 0.000 0.864 20 E CB 0.036 29.764 29.700 0.047 0.000 0.813 20 E HN 0.362 nan 8.360 nan 0.000 0.514 21 K N 2.427 122.842 120.400 0.026 0.000 2.284 21 K HA 0.147 4.468 4.320 0.000 0.000 0.287 21 K C -2.585 174.026 176.600 0.018 0.000 1.081 21 K CA -2.173 54.115 56.287 0.003 0.000 0.910 21 K CB 0.752 33.248 32.500 -0.007 0.000 1.088 21 K HN -0.256 nan 8.250 nan 0.000 0.478 22 P HA -0.064 nan 4.420 nan 0.000 0.267 22 P C -1.155 176.153 177.300 0.015 0.000 1.200 22 P CA -0.393 62.729 63.100 0.038 0.000 0.772 22 P CB 0.476 32.161 31.700 -0.024 0.000 0.855 23 L N 2.540 123.777 121.223 0.022 0.000 2.287 23 L HA 0.647 4.987 4.340 0.000 0.000 0.287 23 L C 0.150 177.005 176.870 -0.026 0.000 1.022 23 L CA -0.151 54.674 54.840 -0.025 0.000 0.814 23 L CB 0.791 42.816 42.059 -0.055 0.000 1.217 23 L HN 0.427 nan 8.230 nan 0.000 0.420 24 G N 4.861 113.638 108.800 -0.038 0.000 2.320 24 G HA2 0.583 4.543 3.960 0.000 0.000 0.300 24 G HA3 0.583 4.543 3.960 0.000 0.000 0.300 24 G C -0.885 173.981 174.900 -0.056 0.000 1.126 24 G CA -0.509 44.569 45.100 -0.037 0.000 0.896 24 G HN 0.768 nan 8.290 nan 0.000 0.436 25 R N 1.267 121.728 120.500 -0.065 0.000 2.626 25 R HA 0.484 4.824 4.340 0.000 0.000 0.274 25 R C -1.119 175.152 176.300 -0.047 0.000 1.031 25 R CA -0.545 55.516 56.100 -0.065 0.000 0.898 25 R CB 1.782 31.984 30.300 -0.163 0.000 1.222 25 R HN 0.461 nan 8.270 nan 0.000 0.455 26 T N 5.293 119.872 114.554 0.041 0.000 2.767 26 T HA 0.469 4.819 4.350 0.000 0.000 0.284 26 T C -0.241 174.491 174.700 0.053 0.000 0.973 26 T CA -0.504 61.602 62.100 0.010 0.000 0.996 26 T CB 0.478 69.361 68.868 0.024 0.000 0.927 26 T HN 0.497 nan 8.240 nan 0.000 0.456 27 I N 0.984 121.481 120.570 -0.121 0.000 2.498 27 I HA 0.552 4.722 4.170 0.000 0.000 0.290 27 I C -0.557 175.292 176.117 -0.447 0.000 1.032 27 I CA -1.402 59.764 61.300 -0.224 0.000 1.073 27 I CB 1.323 39.176 38.000 -0.246 0.000 1.251 27 I HN 0.457 nan 8.210 nan 0.000 0.426 28 L N 5.507 126.290 121.223 -0.734 0.000 3.739 28 L HA -0.246 4.095 4.340 0.000 0.000 0.442 28 L C 0.275 176.771 176.870 -0.624 0.000 1.241 28 L CA 1.097 55.179 54.840 -1.264 0.000 0.819 28 L CB -2.122 39.288 42.059 -1.082 0.000 1.679 28 L HN 0.928 nan 8.230 nan 0.000 0.889 29 D N -1.516 118.698 120.400 -0.310 0.000 2.911 29 D HA -0.170 4.470 4.640 0.000 0.000 0.227 29 D C 0.307 176.574 176.300 -0.056 0.000 1.164 29 D CA 1.645 55.617 54.000 -0.046 0.000 0.782 29 D CB -0.698 40.196 40.800 0.156 0.000 1.094 29 D HN 0.610 nan 8.370 nan 0.000 0.425 30 T N 1.356 115.833 114.554 -0.128 0.000 2.833 30 T HA 0.407 4.757 4.350 0.000 0.000 0.297 30 T C -2.492 172.131 174.700 -0.129 0.000 1.015 30 T CA -1.169 60.870 62.100 -0.103 0.000 0.963 30 T CB 2.832 71.619 68.868 -0.135 0.000 0.955 30 T HN -0.112 nan 8.240 nan 0.000 0.449 31 P HA 0.362 nan 4.420 nan 0.000 0.282 31 P C -0.863 176.386 177.300 -0.084 0.000 1.274 31 P CA -0.409 62.653 63.100 -0.063 0.000 0.770 31 P CB 0.803 32.489 31.700 -0.023 0.000 0.867 32 L N 2.754 123.907 121.223 -0.118 0.000 2.334 32 L HA 0.724 5.064 4.340 0.000 0.000 0.273 32 L C 0.444 177.290 176.870 -0.040 0.000 1.013 32 L CA -1.112 53.650 54.840 -0.129 0.000 0.816 32 L CB 2.043 43.959 42.059 -0.238 0.000 1.278 32 L HN 0.316 nan 8.230 nan 0.000 0.431 33 A N 4.448 127.282 122.820 0.024 0.000 2.267 33 A HA 0.747 5.068 4.320 0.000 0.000 0.315 33 A C -0.795 176.891 177.584 0.171 0.000 1.297 33 A CA -0.386 51.705 52.037 0.089 0.000 0.865 33 A CB 0.383 19.450 19.000 0.111 0.000 1.165 33 A HN 0.628 nan 8.150 nan 0.000 0.513 34 L N 3.776 125.079 121.223 0.134 0.000 2.333 34 L HA 0.743 5.083 4.340 0.000 0.000 0.280 34 L C -0.640 176.345 176.870 0.192 0.000 1.004 34 L CA -0.759 54.135 54.840 0.089 0.000 0.820 34 L CB 1.177 43.224 42.059 -0.021 0.000 1.247 34 L HN 0.859 nan 8.230 nan 0.000 0.416 35 Y N 0.645 120.942 120.300 -0.005 0.000 2.656 35 Y HA 0.645 5.195 4.550 0.000 0.000 0.334 35 Y C -1.215 174.689 175.900 0.006 0.000 1.179 35 Y CA -1.475 56.624 58.100 -0.001 0.000 1.050 35 Y CB 1.342 39.810 38.460 0.013 0.000 1.308 35 Y HN 0.327 nan 8.280 nan 0.000 0.456 36 R N 2.201 122.760 120.500 0.098 0.000 2.346 36 R HA 0.364 4.704 4.340 0.000 0.000 0.311 36 R C -0.880 175.495 176.300 0.126 0.000 0.983 36 R CA -0.885 55.226 56.100 0.019 0.000 0.880 36 R CB 1.828 32.142 30.300 0.024 0.000 1.100 36 R HN 0.769 nan 8.270 nan 0.000 0.453 37 Q N 2.560 122.391 119.800 0.052 0.000 2.396 37 Q HA 0.113 4.453 4.340 0.000 0.000 0.221 37 Q C -1.540 174.491 176.000 0.053 0.000 1.025 37 Q CA -1.744 54.122 55.803 0.104 0.000 0.946 37 Q CB 0.515 29.294 28.738 0.067 0.000 1.224 37 Q HN 0.282 nan 8.270 nan 0.000 0.539 38 P HA -0.209 nan 4.420 nan 0.000 0.217 38 P C 0.293 177.595 177.300 0.002 0.000 1.148 38 P CA 1.469 64.573 63.100 0.007 0.000 0.828 38 P CB 0.054 31.743 31.700 -0.018 0.000 0.783 39 D N -2.060 118.341 120.400 0.003 0.000 2.349 39 D HA 0.057 4.697 4.640 0.000 0.000 0.224 39 D C 1.460 177.759 176.300 -0.002 0.000 1.029 39 D CA 0.702 54.702 54.000 -0.000 0.000 0.879 39 D CB -0.801 40.000 40.800 0.001 0.000 0.906 39 D HN 0.258 nan 8.370 nan 0.000 0.528 40 G N -0.529 108.271 108.800 -0.000 0.000 2.234 40 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 40 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 40 G C 0.216 175.105 174.900 -0.018 0.000 0.997 40 G CA 0.096 45.192 45.100 -0.006 0.000 0.623 40 G HN 0.378 nan 8.290 nan 0.000 0.514 41 V N 2.033 121.935 119.914 -0.021 0.000 2.521 41 V HA 0.416 4.536 4.120 0.000 0.000 0.286 41 V C 1.197 177.244 176.094 -0.080 0.000 1.034 41 V CA -0.319 61.960 62.300 -0.036 0.000 1.045 41 V CB 1.544 33.355 31.823 -0.021 0.000 0.974 41 V HN 0.296 nan 8.190 nan 0.000 0.480 42 V N 4.883 124.742 119.914 -0.091 0.000 2.583 42 V HA 0.618 4.739 4.120 0.000 0.000 0.287 42 V C 0.593 176.565 176.094 -0.205 0.000 1.051 42 V CA 0.003 62.209 62.300 -0.157 0.000 1.010 42 V CB 1.253 33.015 31.823 -0.102 0.000 0.988 42 V HN 1.043 nan 8.190 nan 0.000 0.478 43 A N 3.912 126.477 122.820 -0.425 0.000 2.356 43 A HA 0.944 5.264 4.320 0.000 0.000 0.323 43 A C -0.256 177.160 177.584 -0.281 0.000 1.119 43 A CA -0.392 51.418 52.037 -0.378 0.000 0.790 43 A CB 1.764 20.433 19.000 -0.551 0.000 1.273 43 A HN 1.371 nan 8.150 nan 0.000 0.452 44 A N 2.078 124.877 122.820 -0.037 0.000 2.410 44 A HA 0.636 4.956 4.320 0.000 0.000 0.289 44 A C -0.883 176.837 177.584 0.228 0.000 1.200 44 A CA -0.239 51.841 52.037 0.073 0.000 0.751 44 A CB 0.208 19.260 19.000 0.086 0.000 1.161 44 A HN 0.734 nan 8.150 nan 0.000 0.459 45 L N 1.992 123.350 121.223 0.225 0.000 2.331 45 L HA 0.484 4.824 4.340 0.000 0.000 0.275 45 L C -0.127 176.896 176.870 0.254 0.000 1.022 45 L CA -1.229 53.759 54.840 0.248 0.000 0.812 45 L CB 1.719 43.880 42.059 0.171 0.000 1.257 45 L HN 0.685 nan 8.230 nan 0.000 0.435 46 L N 1.874 123.299 121.223 0.337 0.000 2.559 46 L HA -0.033 4.307 4.340 0.000 0.000 0.274 46 L C 0.517 177.445 176.870 0.097 0.000 1.205 46 L CA 0.489 55.495 54.840 0.276 0.000 0.907 46 L CB 0.036 42.247 42.059 0.253 0.000 1.153 46 L HN 0.484 nan 8.230 nan 0.000 0.490 47 D N 5.957 126.392 120.400 0.059 0.000 3.032 47 D HA 0.185 4.825 4.640 0.000 0.000 0.241 47 D C -0.610 175.715 176.300 0.043 0.000 1.196 47 D CA 0.392 54.412 54.000 0.032 0.000 0.927 47 D CB -0.575 40.233 40.800 0.013 0.000 1.129 47 D HN 0.434 nan 8.370 nan 0.000 0.458 48 I N 0.945 121.547 120.570 0.054 0.000 2.563 48 I HA 0.078 4.249 4.170 0.000 0.000 0.281 48 I C -0.263 175.938 176.117 0.141 0.000 1.110 48 I CA -0.954 60.413 61.300 0.112 0.000 1.073 48 I CB 1.495 39.541 38.000 0.076 0.000 1.215 48 I HN 0.002 nan 8.210 nan 0.000 0.460 49 C N 8.082 127.490 119.300 0.180 0.000 2.634 49 C HA 0.123 4.583 4.460 0.000 0.000 0.418 49 C C -0.732 174.422 174.990 0.273 0.000 1.373 49 C CA -0.675 58.452 59.018 0.182 0.000 1.756 49 C CB 0.393 28.295 27.740 0.270 0.000 2.589 49 C HN 0.594 nan 8.230 nan 0.000 0.602 50 P HA -0.130 nan 4.420 nan 0.000 0.221 50 P C 1.284 178.698 177.300 0.191 0.000 1.145 50 P CA 1.426 64.682 63.100 0.260 0.000 0.795 50 P CB -0.254 31.591 31.700 0.242 0.000 0.775 51 H N 0.164 119.272 119.070 0.062 0.000 2.265 51 H HA 0.130 4.686 4.556 0.000 0.000 0.305 51 H C 0.934 176.065 175.328 -0.327 0.000 1.054 51 H CA 1.120 57.119 56.048 -0.081 0.000 1.296 51 H CB 0.351 30.098 29.762 -0.025 0.000 1.395 51 H HN -0.083 nan 8.280 nan 0.000 0.502 52 R N -0.933 119.243 120.500 -0.540 0.000 2.590 52 R HA 0.075 4.415 4.340 0.000 0.000 0.410 52 R C -0.811 175.261 176.300 -0.380 0.000 1.010 52 R CA 0.039 55.678 56.100 -0.769 0.000 1.155 52 R CB 0.967 30.909 30.300 -0.595 0.000 1.455 52 R HN 0.276 nan 8.270 nan 0.000 0.567 53 F N -1.400 118.614 119.950 0.107 0.000 2.681 53 F HA -0.231 4.296 4.527 0.000 0.000 0.299 53 F C 0.605 176.468 175.800 0.104 0.000 0.676 53 F CA -0.113 57.941 58.000 0.090 0.000 1.496 53 F CB -2.284 36.750 39.000 0.057 0.000 1.827 53 F HN 0.119 nan 8.300 nan 0.000 0.328 54 A N 1.266 124.259 122.820 0.289 0.000 2.448 54 A HA 0.498 4.818 4.320 0.000 0.000 0.239 54 A C -1.753 175.914 177.584 0.138 0.000 1.080 54 A CA -0.685 51.468 52.037 0.194 0.000 0.779 54 A CB -0.233 18.906 19.000 0.231 0.000 1.026 54 A HN 0.042 nan 8.150 nan 0.000 0.499 55 P HA 0.132 nan 4.420 nan 0.000 0.274 55 P C 0.617 177.944 177.300 0.044 0.000 1.291 55 P CA 0.070 63.197 63.100 0.045 0.000 0.815 55 P CB 0.341 32.049 31.700 0.013 0.000 0.897 56 L N 2.647 123.896 121.223 0.043 0.000 2.187 56 L HA -0.211 4.129 4.340 0.000 0.000 0.213 56 L C 2.436 179.305 176.870 -0.003 0.000 1.100 56 L CA 2.014 56.872 54.840 0.029 0.000 0.765 56 L CB -0.980 41.068 42.059 -0.018 0.000 0.904 56 L HN 0.364 nan 8.230 nan 0.000 0.437 57 S N -1.678 114.021 115.700 -0.001 0.000 2.507 57 S HA -0.145 4.325 4.470 0.000 0.000 0.235 57 S C 1.216 175.803 174.600 -0.021 0.000 0.988 57 S CA 1.008 59.201 58.200 -0.012 0.000 0.944 57 S CB -0.262 62.936 63.200 -0.003 0.000 0.762 57 S HN 0.369 nan 8.310 nan 0.000 0.526 58 D N 1.536 121.927 120.400 -0.015 0.000 2.339 58 D HA 0.309 4.949 4.640 0.000 0.000 0.217 58 D C 0.942 177.232 176.300 -0.015 0.000 1.050 58 D CA 0.241 54.230 54.000 -0.019 0.000 0.856 58 D CB 0.209 40.996 40.800 -0.022 0.000 0.922 58 D HN 0.532 nan 8.370 nan 0.000 0.518 59 G N 0.466 109.257 108.800 -0.015 0.000 2.535 59 G HA2 0.612 4.573 3.960 0.000 0.000 0.303 59 G HA3 0.612 4.573 3.960 0.000 0.000 0.303 59 G C 0.037 174.914 174.900 -0.038 0.000 1.237 59 G CA -0.581 44.514 45.100 -0.008 0.000 0.986 59 G HN 0.178 nan 8.290 nan 0.000 0.494 60 I N -2.590 117.961 120.570 -0.031 0.000 2.892 60 I HA 0.566 4.736 4.170 0.000 0.000 0.306 60 I C -0.411 175.676 176.117 -0.051 0.000 1.078 60 I CA -1.310 59.964 61.300 -0.044 0.000 1.032 60 I CB 2.084 40.070 38.000 -0.022 0.000 1.229 60 I HN 0.214 nan 8.210 nan 0.000 0.435 61 L N 3.680 124.868 121.223 -0.059 0.000 2.416 61 L HA 0.350 4.690 4.340 0.000 0.000 0.272 61 L C -0.494 176.366 176.870 -0.017 0.000 1.161 61 L CA -0.496 54.321 54.840 -0.039 0.000 0.845 61 L CB 1.066 43.106 42.059 -0.031 0.000 1.119 61 L HN 0.400 nan 8.230 nan 0.000 0.464 62 V N 3.635 123.551 119.914 0.003 0.000 2.407 62 V HA 0.232 4.352 4.120 0.000 0.000 0.291 62 V C 0.082 176.167 176.094 -0.016 0.000 1.018 62 V CA -0.759 61.539 62.300 -0.004 0.000 0.842 62 V CB 1.281 33.107 31.823 0.004 0.000 0.996 62 V HN 0.900 nan 8.190 nan 0.000 0.426 63 N N 4.117 122.783 118.700 -0.056 0.000 2.716 63 N HA -0.231 4.509 4.740 0.000 0.000 0.250 63 N C 1.193 176.534 175.510 -0.281 0.000 1.033 63 N CA 1.351 54.335 53.050 -0.110 0.000 0.727 63 N CB -0.969 37.483 38.487 -0.058 0.000 0.950 63 N HN 1.545 nan 8.380 nan 0.000 0.541 64 G N -1.357 107.322 108.800 -0.203 0.000 2.179 64 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 64 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 64 G C -0.222 174.537 174.900 -0.235 0.000 0.977 64 G CA 0.767 45.732 45.100 -0.224 0.000 0.641 64 G HN 0.786 nan 8.290 nan 0.000 0.533 65 H N -1.067 118.039 119.070 0.059 0.000 2.466 65 H HA 0.568 5.124 4.556 0.000 0.000 0.338 65 H C 0.035 175.386 175.328 0.038 0.000 1.091 65 H CA -1.169 54.929 56.048 0.084 0.000 1.207 65 H CB 1.900 31.698 29.762 0.060 0.000 1.466 65 H HN 0.176 nan 8.280 nan 0.000 0.493 66 L N 2.892 124.204 121.223 0.148 0.000 2.513 66 L HA 0.036 4.377 4.340 0.000 0.000 0.272 66 L C 0.045 177.012 176.870 0.162 0.000 1.187 66 L CA 0.435 55.267 54.840 -0.013 0.000 0.895 66 L CB 0.430 42.343 42.059 -0.244 0.000 1.147 66 L HN 0.671 nan 8.230 nan 0.000 0.483 67 Q N 5.049 124.909 119.800 0.099 0.000 2.290 67 Q HA 0.222 4.563 4.340 0.000 0.000 0.259 67 Q C -0.721 175.378 176.000 0.165 0.000 0.941 67 Q CA -0.733 55.150 55.803 0.132 0.000 0.912 67 Q CB 1.263 30.045 28.738 0.074 0.000 1.244 67 Q HN 0.877 nan 8.270 nan 0.000 0.441 68 C N 6.859 126.318 119.300 0.265 0.000 2.596 68 C HA 0.137 4.597 4.460 0.000 0.000 0.414 68 C C -0.968 174.126 174.990 0.175 0.000 1.396 68 C CA -1.209 57.964 59.018 0.259 0.000 1.698 68 C CB 0.163 28.127 27.740 0.373 0.000 2.572 68 C HN 0.762 nan 8.230 nan 0.000 0.604 69 P HA -0.082 nan 4.420 nan 0.000 0.233 69 P C 0.951 178.313 177.300 0.105 0.000 1.167 69 P CA 1.449 64.597 63.100 0.080 0.000 0.770 69 P CB -0.079 31.638 31.700 0.028 0.000 0.837 70 Y N 0.451 120.725 120.300 -0.044 0.000 2.222 70 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 70 Y C 1.278 176.897 175.900 -0.468 0.000 1.123 70 Y CA 0.752 58.695 58.100 -0.261 0.000 1.120 70 Y CB 0.284 38.602 38.460 -0.237 0.000 1.060 70 Y HN 0.030 nan 8.280 nan 0.000 0.508 71 H N -1.454 117.755 119.070 0.232 0.000 2.767 71 H HA 0.323 4.879 4.556 0.000 0.000 0.260 71 H C 0.829 176.291 175.328 0.223 0.000 1.172 71 H CA 0.330 56.478 56.048 0.167 0.000 1.048 71 H CB 0.965 30.721 29.762 -0.011 0.000 1.697 71 H HN 0.469 nan 8.280 nan 0.000 0.606 72 G N 0.959 109.898 108.800 0.232 0.000 2.143 72 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 72 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 72 G C 0.135 175.080 174.900 0.075 0.000 0.981 72 G CA -0.127 45.056 45.100 0.138 0.000 0.665 72 G HN 0.326 nan 8.290 nan 0.000 0.528 73 L N 0.284 121.552 121.223 0.075 0.000 2.514 73 L HA 0.302 4.642 4.340 0.000 0.000 0.280 73 L C 0.755 177.464 176.870 -0.269 0.000 1.223 73 L CA 0.689 55.443 54.840 -0.144 0.000 0.864 73 L CB 0.356 42.340 42.059 -0.125 0.000 1.118 73 L HN 0.320 nan 8.230 nan 0.000 0.494 74 E N 2.506 122.427 120.200 -0.465 0.000 2.238 74 E HA 0.567 4.917 4.350 0.000 0.000 0.267 74 E C -1.481 174.738 176.600 -0.636 0.000 0.887 74 E CA -0.566 55.640 56.400 -0.322 0.000 0.769 74 E CB 2.097 31.757 29.700 -0.066 0.000 1.187 74 E HN 0.207 nan 8.360 nan 0.000 0.416 75 F N 1.126 121.114 119.950 0.063 0.000 2.563 75 F HA 0.249 4.776 4.527 0.000 0.000 0.316 75 F C 0.299 176.160 175.800 0.102 0.000 1.076 75 F CA -1.078 56.958 58.000 0.060 0.000 0.921 75 F CB 1.351 40.416 39.000 0.107 0.000 1.209 75 F HN 0.406 nan 8.300 nan 0.000 0.462 76 D N 0.107 120.651 120.400 0.239 0.000 2.451 76 D HA 0.320 4.960 4.640 0.000 0.000 0.259 76 D C 1.249 177.739 176.300 0.316 0.000 1.201 76 D CA -0.583 53.592 54.000 0.293 0.000 1.028 76 D CB 0.572 41.472 40.800 0.168 0.000 1.095 76 D HN 0.600 nan 8.370 nan 0.000 0.539 77 G N -1.539 107.418 108.800 0.262 0.000 2.534 77 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 77 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 77 G C 1.246 176.222 174.900 0.126 0.000 1.128 77 G CA 0.327 45.531 45.100 0.173 0.000 0.784 77 G HN 0.621 nan 8.290 nan 0.000 0.542 78 G N -0.572 108.305 108.800 0.129 0.000 2.920 78 G HA2 0.362 4.322 3.960 0.000 0.000 0.208 78 G HA3 0.362 4.322 3.960 0.000 0.000 0.208 78 G C 1.277 176.242 174.900 0.108 0.000 1.159 78 G CA 0.452 45.610 45.100 0.098 0.000 0.784 78 G HN 1.286 nan 8.290 nan 0.000 0.535 79 G N -0.888 108.010 108.800 0.162 0.000 2.176 79 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 79 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 79 G C 0.314 175.366 174.900 0.254 0.000 0.979 79 G CA 0.371 45.575 45.100 0.174 0.000 0.641 79 G HN 0.692 nan 8.290 nan 0.000 0.530 80 Q N 0.150 120.071 119.800 0.202 0.000 2.311 80 Q HA 0.394 4.735 4.340 0.000 0.000 0.272 80 Q C 0.912 177.020 176.000 0.180 0.000 1.012 80 Q CA -0.133 55.767 55.803 0.162 0.000 0.891 80 Q CB 0.482 29.266 28.738 0.078 0.000 1.201 80 Q HN 0.547 nan 8.270 nan 0.000 0.391 81 C N 5.311 124.686 119.300 0.125 0.000 2.624 81 C HA 0.200 4.660 4.460 0.000 0.000 0.397 81 C C 1.438 176.325 174.990 -0.171 0.000 1.331 81 C CA -0.097 58.828 59.018 -0.154 0.000 1.716 81 C CB -1.143 26.500 27.740 -0.161 0.000 2.452 81 C HN 0.807 nan 8.230 nan 0.000 0.586 82 V N 2.746 122.508 119.914 -0.254 0.000 3.643 82 V HA 0.368 4.488 4.120 0.000 0.000 0.280 82 V C 0.244 176.269 176.094 -0.114 0.000 1.351 82 V CA 0.612 62.784 62.300 -0.213 0.000 1.073 82 V CB -0.988 30.601 31.823 -0.391 0.000 0.863 82 V HN 0.941 nan 8.190 nan 0.000 0.436 83 H N 1.121 120.028 119.070 -0.271 0.000 3.099 83 H HA 0.613 5.169 4.556 0.000 0.000 0.342 83 H C -1.443 173.752 175.328 -0.222 0.000 1.054 83 H CA -0.399 55.527 56.048 -0.203 0.000 1.328 83 H CB 1.508 31.174 29.762 -0.162 0.000 1.876 83 H HN 0.254 nan 8.280 nan 0.000 0.495 84 N N 5.454 123.767 118.700 -0.645 0.000 2.479 84 N HA 0.299 5.039 4.740 0.000 0.000 0.261 84 N C -2.258 172.804 175.510 -0.747 0.000 0.979 84 N CA -2.489 50.250 53.050 -0.519 0.000 0.930 84 N CB 2.042 40.351 38.487 -0.295 0.000 1.172 84 N HN 0.383 nan 8.380 nan 0.000 0.499 85 P HA -0.020 nan 4.420 nan 0.000 0.230 85 P C -0.539 176.398 177.300 -0.604 0.000 1.158 85 P CA 1.057 63.767 63.100 -0.649 0.000 0.769 85 P CB -0.018 31.303 31.700 -0.631 0.000 0.807 86 H N -0.518 118.438 119.070 -0.189 0.000 2.467 86 H HA 0.426 4.982 4.556 0.000 0.000 0.326 86 H C 1.535 176.786 175.328 -0.127 0.000 1.094 86 H CA 0.145 56.108 56.048 -0.142 0.000 1.253 86 H CB 0.964 30.625 29.762 -0.169 0.000 1.439 86 H HN 0.096 nan 8.280 nan 0.000 0.479 87 G N 3.635 112.445 108.800 0.016 0.000 2.583 87 G HA2 -0.444 3.516 3.960 0.000 0.000 0.292 87 G HA3 -0.444 3.516 3.960 0.000 0.000 0.292 87 G C 1.102 175.978 174.900 -0.039 0.000 1.203 87 G CA 0.714 45.806 45.100 -0.013 0.000 0.987 87 G HN 0.729 nan 8.290 nan 0.000 0.554 88 N N 2.244 120.919 118.700 -0.042 0.000 2.550 88 N HA 0.325 5.065 4.740 0.000 0.000 0.186 88 N C 1.899 177.368 175.510 -0.069 0.000 1.110 88 N CA 1.767 54.789 53.050 -0.046 0.000 0.912 88 N CB -0.487 37.978 38.487 -0.037 0.000 0.968 88 N HN 2.421 nan 8.380 nan 0.000 0.448 89 G N -1.041 107.700 108.800 -0.098 0.000 2.168 89 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 89 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 89 G C 0.310 175.130 174.900 -0.133 0.000 0.997 89 G CA 0.358 45.363 45.100 -0.159 0.000 0.708 89 G HN 0.869 nan 8.290 nan 0.000 0.520 90 A N -0.315 122.451 122.820 -0.090 0.000 2.520 90 A HA 0.587 4.907 4.320 0.000 0.000 0.235 90 A C 0.940 178.476 177.584 -0.081 0.000 1.065 90 A CA 0.568 52.562 52.037 -0.072 0.000 0.764 90 A CB 0.189 19.160 19.000 -0.050 0.000 1.002 90 A HN 0.590 nan 8.150 nan 0.000 0.502 91 R N 2.388 122.849 120.500 -0.066 0.000 2.587 91 R HA 0.275 4.615 4.340 0.000 0.000 0.283 91 R C -2.538 173.744 176.300 -0.029 0.000 1.472 91 R CA -1.305 54.759 56.100 -0.061 0.000 1.578 91 R CB 0.683 30.939 30.300 -0.073 0.000 1.130 91 R HN 0.644 nan 8.270 nan 0.000 0.602 92 P HA 0.076 nan 4.420 nan 0.000 0.272 92 P C 0.490 177.799 177.300 0.015 0.000 1.230 92 P CA -0.157 62.941 63.100 -0.003 0.000 0.788 92 P CB 1.060 32.759 31.700 -0.001 0.000 0.949 93 A N 1.892 124.724 122.820 0.020 0.000 2.024 93 A HA -0.182 4.138 4.320 0.000 0.000 0.220 93 A C 2.179 179.793 177.584 0.051 0.000 1.164 93 A CA 2.032 54.089 52.037 0.033 0.000 0.643 93 A CB -1.632 17.383 19.000 0.026 0.000 0.806 93 A HN 0.696 nan 8.150 nan 0.000 0.451 94 S N -0.215 115.512 115.700 0.046 0.000 2.462 94 S HA -0.106 4.364 4.470 0.000 0.000 0.243 94 S C 1.425 176.081 174.600 0.093 0.000 1.003 94 S CA 1.534 59.772 58.200 0.062 0.000 0.970 94 S CB -0.595 62.634 63.200 0.049 0.000 0.762 94 S HN 0.505 nan 8.310 nan 0.000 0.510 95 L N 0.550 121.832 121.223 0.098 0.000 2.607 95 L HA 0.253 4.593 4.340 0.000 0.000 0.228 95 L C 0.098 177.126 176.870 0.265 0.000 1.123 95 L CA -0.331 54.602 54.840 0.154 0.000 0.890 95 L CB -0.416 41.690 42.059 0.079 0.000 1.103 95 L HN 0.200 nan 8.230 nan 0.000 0.468 96 N N 0.472 119.290 118.700 0.196 0.000 2.525 96 N HA 0.141 4.881 4.740 0.000 0.000 0.271 96 N C -0.408 175.206 175.510 0.174 0.000 1.194 96 N CA 0.051 53.236 53.050 0.224 0.000 0.964 96 N CB 2.238 40.803 38.487 0.130 0.000 1.126 96 N HN -0.219 nan 8.380 nan 0.000 0.452 97 V N 1.486 121.469 119.914 0.115 0.000 2.630 97 V HA 0.312 4.432 4.120 0.000 0.000 0.305 97 V C 0.406 176.489 176.094 -0.018 0.000 1.046 97 V CA -0.978 61.298 62.300 -0.039 0.000 0.934 97 V CB 1.431 33.052 31.823 -0.337 0.000 1.003 97 V HN 0.656 nan 8.190 nan 0.000 0.451 98 R N 3.288 123.767 120.500 -0.035 0.000 2.522 98 R HA 0.230 4.570 4.340 0.000 0.000 0.284 98 R C -0.271 175.982 176.300 -0.079 0.000 1.032 98 R CA 0.411 56.446 56.100 -0.108 0.000 1.049 98 R CB 0.476 30.662 30.300 -0.191 0.000 0.956 98 R HN 0.747 nan 8.270 nan 0.000 0.422 99 S N 3.934 119.563 115.700 -0.117 0.000 2.473 99 S HA 0.476 4.946 4.470 0.000 0.000 0.307 99 S C -1.053 173.488 174.600 -0.098 0.000 1.094 99 S CA -0.706 57.497 58.200 0.005 0.000 1.070 99 S CB 0.539 63.770 63.200 0.051 0.000 1.019 99 S HN 0.448 nan 8.310 nan 0.000 0.480 100 F N 4.046 124.029 119.950 0.055 0.000 2.399 100 F HA 0.443 4.971 4.527 0.000 0.000 0.334 100 F C -1.827 174.038 175.800 0.108 0.000 1.097 100 F CA -2.087 55.960 58.000 0.080 0.000 1.076 100 F CB 0.861 39.908 39.000 0.079 0.000 1.162 100 F HN 0.389 nan 8.300 nan 0.000 0.495 101 P HA 0.097 nan 4.420 nan 0.000 0.264 101 P C -1.054 176.512 177.300 0.443 0.000 1.193 101 P CA 0.092 63.362 63.100 0.283 0.000 0.763 101 P CB 0.989 32.787 31.700 0.162 0.000 0.810 102 V N 4.815 124.959 119.914 0.384 0.000 2.733 102 V HA 0.536 4.656 4.120 0.000 0.000 0.306 102 V C -1.322 174.918 176.094 0.243 0.000 1.084 102 V CA -0.706 61.800 62.300 0.343 0.000 0.905 102 V CB 2.453 34.387 31.823 0.185 0.000 1.010 102 V HN 0.176 nan 8.190 nan 0.000 0.424 103 V N 5.619 125.655 119.914 0.203 0.000 2.577 103 V HA 0.490 4.610 4.120 0.000 0.000 0.303 103 V C -0.279 175.867 176.094 0.087 0.000 1.042 103 V CA -0.602 61.729 62.300 0.051 0.000 0.872 103 V CB 1.854 33.578 31.823 -0.166 0.000 0.998 103 V HN 0.988 nan 8.190 nan 0.000 0.423 104 E N 5.190 125.413 120.200 0.038 0.000 2.089 104 E HA 0.572 4.922 4.350 0.000 0.000 0.284 104 E C -0.331 176.293 176.600 0.040 0.000 1.023 104 E CA -0.445 55.971 56.400 0.027 0.000 0.819 104 E CB 0.759 30.452 29.700 -0.011 0.000 1.076 104 E HN 0.628 nan 8.360 nan 0.000 0.396 105 R N 3.773 124.335 120.500 0.103 0.000 2.604 105 R HA 0.139 4.480 4.340 0.000 0.000 0.270 105 R C -1.134 175.253 176.300 0.144 0.000 1.052 105 R CA -0.397 55.758 56.100 0.093 0.000 0.902 105 R CB 0.999 31.324 30.300 0.041 0.000 1.233 105 R HN 0.542 nan 8.270 nan 0.000 0.455 106 D N 2.711 123.170 120.400 0.098 0.000 2.751 106 D HA -0.239 4.402 4.640 0.000 0.000 0.233 106 D C 0.075 176.406 176.300 0.051 0.000 1.149 106 D CA 1.533 55.600 54.000 0.113 0.000 0.682 106 D CB -1.124 39.810 40.800 0.224 0.000 1.068 106 D HN 1.020 nan 8.370 nan 0.000 0.429 107 A N -1.348 121.474 122.820 0.005 0.000 2.822 107 A HA -0.188 4.132 4.320 0.000 0.000 0.287 107 A C 0.195 177.699 177.584 -0.133 0.000 1.479 107 A CA 1.421 53.428 52.037 -0.050 0.000 0.779 107 A CB -1.655 17.324 19.000 -0.036 0.000 1.022 107 A HN 0.511 nan 8.150 nan 0.000 0.532 108 L N -0.784 120.335 121.223 -0.174 0.000 2.409 108 L HA 0.645 4.985 4.340 0.000 0.000 0.262 108 L C -0.214 176.433 176.870 -0.372 0.000 0.992 108 L CA -1.146 53.443 54.840 -0.419 0.000 0.817 108 L CB 1.888 43.528 42.059 -0.698 0.000 1.350 108 L HN 0.205 nan 8.230 nan 0.000 0.411 109 I N 1.101 121.389 120.570 -0.471 0.000 2.330 109 I HA 0.218 4.388 4.170 0.000 0.000 0.286 109 I C -0.860 175.064 176.117 -0.321 0.000 1.025 109 I CA -0.398 60.729 61.300 -0.288 0.000 1.197 109 I CB 0.525 38.390 38.000 -0.224 0.000 1.358 109 I HN 0.498 nan 8.210 nan 0.000 0.467 110 W N 6.801 128.066 121.300 -0.058 0.000 2.417 110 W HA 0.603 5.263 4.660 0.000 0.000 0.317 110 W C -0.011 176.693 176.519 0.308 0.000 1.121 110 W CA -0.368 57.025 57.345 0.081 0.000 1.208 110 W CB 1.496 30.946 29.460 -0.015 0.000 1.253 110 W HN 0.169 nan 8.180 nan 0.000 0.533 111 I N 2.624 123.589 120.570 0.659 0.000 2.647 111 I HA 0.214 4.384 4.170 0.000 0.000 0.295 111 I C -1.090 175.328 176.117 0.503 0.000 1.078 111 I CA -1.141 60.476 61.300 0.529 0.000 1.048 111 I CB 2.197 40.310 38.000 0.189 0.000 1.239 111 I HN 0.513 nan 8.210 nan 0.000 0.421 112 W N 8.470 129.802 121.300 0.054 0.000 2.282 112 W HA 0.371 5.031 4.660 0.000 0.000 0.322 112 W C -2.167 174.379 176.519 0.046 0.000 1.011 112 W CA -1.914 55.282 57.345 -0.249 0.000 1.392 112 W CB 1.827 30.790 29.460 -0.829 0.000 1.215 112 W HN 0.316 nan 8.180 nan 0.000 0.394 113 P HA 0.068 nan 4.420 nan 0.000 0.245 113 P C 0.853 178.188 177.300 0.058 0.000 1.206 113 P CA 0.688 63.829 63.100 0.067 0.000 0.781 113 P CB 0.826 32.419 31.700 -0.178 0.000 0.994 114 G N 0.021 108.706 108.800 -0.192 0.000 2.849 114 G HA2 0.116 4.076 3.960 0.000 0.000 0.174 114 G HA3 0.116 4.076 3.960 0.000 0.000 0.174 114 G C -0.806 174.259 174.900 0.274 0.000 1.370 114 G CA -0.186 44.895 45.100 -0.030 0.000 1.040 114 G HN -0.018 nan 8.290 nan 0.000 0.582 115 D N 1.146 121.743 120.400 0.328 0.000 2.389 115 D HA 0.109 4.749 4.640 0.000 0.000 0.263 115 D C -0.964 175.496 176.300 0.267 0.000 1.255 115 D CA -1.706 52.444 54.000 0.250 0.000 0.914 115 D CB 1.497 42.408 40.800 0.185 0.000 1.116 115 D HN -0.026 nan 8.370 nan 0.000 0.502 116 P HA -0.082 nan 4.420 nan 0.000 0.226 116 P C 0.994 178.176 177.300 -0.196 0.000 1.153 116 P CA 0.500 63.553 63.100 -0.078 0.000 0.777 116 P CB 0.173 31.834 31.700 -0.064 0.000 0.794 117 A N 0.164 122.921 122.820 -0.105 0.000 2.070 117 A HA -0.090 4.231 4.320 0.000 0.000 0.220 117 A C 2.184 179.657 177.584 -0.185 0.000 1.159 117 A CA 1.142 53.111 52.037 -0.114 0.000 0.656 117 A CB -1.286 17.683 19.000 -0.051 0.000 0.800 117 A HN 0.210 nan 8.150 nan 0.000 0.453 118 L N -1.136 119.936 121.223 -0.251 0.000 2.616 118 L HA 0.232 4.572 4.340 0.000 0.000 0.229 118 L C 1.187 177.564 176.870 -0.822 0.000 1.110 118 L CA -0.052 54.617 54.840 -0.285 0.000 0.884 118 L CB -0.076 41.996 42.059 0.022 0.000 1.115 118 L HN 0.328 nan 8.230 nan 0.000 0.481 119 A N 0.867 122.886 122.820 -1.334 0.000 2.476 119 A HA 0.146 4.466 4.320 0.000 0.000 0.275 119 A C -0.532 176.676 177.584 -0.628 0.000 1.133 119 A CA 0.147 51.052 52.037 -1.886 0.000 0.797 119 A CB -0.175 17.788 19.000 -1.728 0.000 1.081 119 A HN 0.143 nan 8.150 nan 0.000 0.510 120 D N 3.813 124.049 120.400 -0.272 0.000 2.471 120 D HA 0.437 5.077 4.640 0.000 0.000 0.245 120 D C -2.127 174.339 176.300 0.277 0.000 1.116 120 D CA -2.058 51.970 54.000 0.046 0.000 0.853 120 D CB 1.798 42.593 40.800 -0.008 0.000 1.123 120 D HN 0.135 nan 8.370 nan 0.000 0.540 121 P HA 0.048 nan 4.420 nan 0.000 0.225 121 P C 1.290 178.427 177.300 -0.272 0.000 1.148 121 P CA 0.568 63.547 63.100 -0.201 0.000 0.779 121 P CB 0.335 31.929 31.700 -0.178 0.000 0.780 122 G N 0.214 108.944 108.800 -0.117 0.000 2.471 122 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 122 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 122 G C 1.406 176.232 174.900 -0.124 0.000 1.125 122 G CA 0.607 45.635 45.100 -0.121 0.000 0.775 122 G HN 0.347 nan 8.290 nan 0.000 0.548 123 A N -0.063 122.722 122.820 -0.058 0.000 2.238 123 A HA 0.431 4.751 4.320 0.000 0.000 0.208 123 A C 0.937 178.426 177.584 -0.158 0.000 1.177 123 A CA -0.367 51.669 52.037 -0.002 0.000 0.804 123 A CB -0.144 18.981 19.000 0.209 0.000 0.823 123 A HN 0.322 nan 8.150 nan 0.000 0.482 124 I N 1.817 122.083 120.570 -0.508 0.000 2.598 124 I HA 0.093 4.264 4.170 0.000 0.000 0.284 124 I C -2.042 173.717 176.117 -0.597 0.000 1.140 124 I CA -1.687 59.070 61.300 -0.906 0.000 1.420 124 I CB 0.798 37.995 38.000 -1.337 0.000 1.387 124 I HN 0.088 nan 8.210 nan 0.000 0.553 125 P HA -0.066 nan 4.420 nan 0.000 0.265 125 P C -0.690 176.580 177.300 -0.050 0.000 1.187 125 P CA -0.085 62.902 63.100 -0.189 0.000 0.766 125 P CB 0.349 32.092 31.700 0.071 0.000 0.820 126 D N 2.057 122.394 120.400 -0.105 0.000 2.352 126 D HA 0.098 4.738 4.640 0.000 0.000 0.245 126 D C -0.753 175.438 176.300 -0.182 0.000 1.224 126 D CA -0.019 53.923 54.000 -0.096 0.000 0.879 126 D CB -0.535 40.183 40.800 -0.137 0.000 1.057 126 D HN 0.175 nan 8.370 nan 0.000 0.491 127 F N 1.788 121.755 119.950 0.028 0.000 2.908 127 F HA 0.313 4.840 4.527 0.000 0.000 0.328 127 F C 1.943 177.761 175.800 0.030 0.000 1.211 127 F CA -0.655 57.379 58.000 0.057 0.000 1.291 127 F CB 1.051 40.130 39.000 0.131 0.000 0.962 127 F HN 0.515 nan 8.300 nan 0.000 0.505 128 G N -0.085 108.764 108.800 0.083 0.000 2.448 128 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 128 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 128 G C 1.795 176.746 174.900 0.086 0.000 1.127 128 G CA 1.184 46.329 45.100 0.074 0.000 0.766 128 G HN 0.641 nan 8.290 nan 0.000 0.552 129 C N -0.078 119.253 119.300 0.051 0.000 2.410 129 C HA 0.096 4.556 4.460 0.000 0.000 0.281 129 C C 2.598 177.622 174.990 0.057 0.000 1.318 129 C CA 0.478 59.507 59.018 0.018 0.000 1.776 129 C CB -1.117 26.443 27.740 -0.300 0.000 1.942 129 C HN 0.435 nan 8.230 nan 0.000 0.508 130 R N 1.208 121.754 120.500 0.076 0.000 2.189 130 R HA 0.021 4.361 4.340 0.000 0.000 0.218 130 R C 1.742 178.084 176.300 0.070 0.000 1.074 130 R CA 1.616 57.760 56.100 0.072 0.000 0.991 130 R CB -0.096 30.259 30.300 0.091 0.000 0.883 130 R HN 0.723 nan 8.270 nan 0.000 0.457 131 V N -2.817 117.146 119.914 0.082 0.000 3.253 131 V HA 0.193 4.313 4.120 0.000 0.000 0.320 131 V C -0.266 175.875 176.094 0.077 0.000 1.442 131 V CA -0.620 61.719 62.300 0.065 0.000 1.097 131 V CB 0.442 32.293 31.823 0.047 0.000 1.008 131 V HN -0.118 nan 8.190 nan 0.000 0.463 132 D N 3.300 123.775 120.400 0.126 0.000 2.317 132 D HA 0.304 4.944 4.640 0.000 0.000 0.252 132 D C -1.184 175.182 176.300 0.110 0.000 1.174 132 D CA -2.036 52.048 54.000 0.139 0.000 0.866 132 D CB 2.159 43.116 40.800 0.261 0.000 1.127 132 D HN 0.222 nan 8.370 nan 0.000 0.467 133 P HA -0.025 nan 4.420 nan 0.000 0.237 133 P C 0.783 178.060 177.300 -0.037 0.000 1.178 133 P CA 0.292 63.398 63.100 0.010 0.000 0.766 133 P CB 0.205 31.903 31.700 -0.003 0.000 0.876 134 A N -1.564 121.201 122.820 -0.091 0.000 2.172 134 A HA -0.050 4.270 4.320 0.000 0.000 0.216 134 A C 0.338 177.690 177.584 -0.387 0.000 1.154 134 A CA 0.744 52.631 52.037 -0.251 0.000 0.701 134 A CB -0.880 17.912 19.000 -0.347 0.000 0.789 134 A HN 0.140 nan 8.150 nan 0.000 0.465 135 Y N -1.451 118.828 120.300 -0.035 0.000 2.446 135 Y HA 0.593 5.143 4.550 0.000 0.000 0.345 135 Y C 0.255 176.114 175.900 -0.069 0.000 0.984 135 Y CA -1.458 56.608 58.100 -0.058 0.000 1.058 135 Y CB 1.166 39.616 38.460 -0.017 0.000 1.220 135 Y HN 0.110 nan 8.280 nan 0.000 0.455 136 R N 1.346 121.881 120.500 0.058 0.000 2.216 136 R HA 0.447 4.787 4.340 0.000 0.000 0.332 136 R C -1.247 175.051 176.300 -0.003 0.000 1.056 136 R CA -0.111 55.985 56.100 -0.007 0.000 0.901 136 R CB 0.119 30.370 30.300 -0.081 0.000 1.039 136 R HN 0.653 nan 8.270 nan 0.000 0.456 137 T N 5.076 119.635 114.554 0.008 0.000 2.779 137 T HA 0.542 4.893 4.350 0.000 0.000 0.280 137 T C -0.766 173.924 174.700 -0.016 0.000 0.987 137 T CA -0.451 61.648 62.100 -0.002 0.000 0.966 137 T CB 1.053 69.929 68.868 0.013 0.000 0.933 137 T HN 0.507 nan 8.240 nan 0.000 0.442 138 V N 0.524 120.426 119.914 -0.020 0.000 3.160 138 V HA 1.119 5.239 4.120 0.000 0.000 0.310 138 V C -0.058 176.004 176.094 -0.054 0.000 1.181 138 V CA -0.347 61.937 62.300 -0.027 0.000 1.047 138 V CB 1.687 33.509 31.823 -0.001 0.000 1.068 138 V HN 1.110 nan 8.190 nan 0.000 0.441 139 G N -0.710 108.016 108.800 -0.122 0.000 2.392 139 G HA2 0.822 4.782 3.960 0.000 0.000 0.260 139 G HA3 0.822 4.782 3.960 0.000 0.000 0.260 139 G C -0.271 174.274 174.900 -0.592 0.000 1.226 139 G CA 0.182 45.055 45.100 -0.377 0.000 0.913 139 G HN 2.256 nan 8.290 nan 0.000 0.483 140 G N -1.996 106.117 108.800 -1.146 0.000 2.348 140 G HA2 0.617 4.577 3.960 0.000 0.000 0.296 140 G HA3 0.617 4.577 3.960 0.000 0.000 0.296 140 G C -2.293 172.314 174.900 -0.487 0.000 1.258 140 G CA 0.204 44.896 45.100 -0.680 0.000 0.868 140 G HN 1.801 nan 8.290 nan 0.000 0.488 141 Y N 0.032 120.259 120.300 -0.123 0.000 2.457 141 Y HA 0.707 5.257 4.550 0.000 0.000 0.343 141 Y C 0.010 175.859 175.900 -0.085 0.000 0.994 141 Y CA 0.009 58.066 58.100 -0.073 0.000 1.031 141 Y CB 2.043 40.434 38.460 -0.115 0.000 1.246 141 Y HN 1.111 nan 8.280 nan 0.000 0.449 142 G N 3.733 111.794 108.800 -1.232 0.000 2.672 142 G HA2 0.336 4.296 3.960 0.000 0.000 0.292 142 G HA3 0.336 4.296 3.960 0.000 0.000 0.292 142 G C -2.348 171.698 174.900 -1.423 0.000 1.375 142 G CA -0.786 43.294 45.100 -1.699 0.000 0.890 142 G HN 0.803 nan 8.290 nan 0.000 0.476 143 H N -0.327 118.179 119.070 -0.941 0.000 2.524 143 H HA 0.697 5.253 4.556 0.000 0.000 0.353 143 H C -1.379 173.813 175.328 -0.226 0.000 1.136 143 H CA -0.477 55.330 56.048 -0.401 0.000 1.193 143 H CB 2.179 31.856 29.762 -0.142 0.000 1.558 143 H HN 0.285 nan 8.280 nan 0.000 0.515 144 V N 3.970 123.557 119.914 -0.546 0.000 2.760 144 V HA 0.076 4.196 4.120 0.000 0.000 0.309 144 V C -0.295 175.605 176.094 -0.323 0.000 1.077 144 V CA -0.972 61.197 62.300 -0.219 0.000 0.910 144 V CB 1.997 33.850 31.823 0.051 0.000 1.008 144 V HN 0.765 nan 8.190 nan 0.000 0.424 145 D N 3.190 123.534 120.400 -0.094 0.000 2.994 145 D HA 0.292 4.932 4.640 0.000 0.000 0.240 145 D C -0.001 176.294 176.300 -0.008 0.000 1.195 145 D CA 0.300 54.283 54.000 -0.029 0.000 0.957 145 D CB 0.341 41.172 40.800 0.052 0.000 1.105 145 D HN 0.776 nan 8.370 nan 0.000 0.477 146 C N -0.994 118.292 119.300 -0.023 0.000 3.171 146 C HA 0.492 4.952 4.460 0.000 0.000 0.308 146 C C 0.253 175.263 174.990 0.034 0.000 1.334 146 C CA -1.317 57.708 59.018 0.012 0.000 1.473 146 C CB 1.585 29.338 27.740 0.021 0.000 1.866 146 C HN 0.279 nan 8.230 nan 0.000 0.465 147 N N 0.869 119.599 118.700 0.052 0.000 2.412 147 N HA -0.042 4.698 4.740 0.000 0.000 0.258 147 N C 0.989 176.556 175.510 0.094 0.000 1.236 147 N CA 0.634 53.743 53.050 0.098 0.000 0.882 147 N CB 0.483 38.994 38.487 0.039 0.000 1.066 147 N HN 0.982 nan 8.380 nan 0.000 0.465 148 Y N 3.657 123.992 120.300 0.058 0.000 2.256 148 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 148 Y C 1.680 177.619 175.900 0.064 0.000 1.155 148 Y CA 1.132 59.269 58.100 0.062 0.000 1.203 148 Y CB -0.128 38.398 38.460 0.110 0.000 0.980 148 Y HN 0.459 nan 8.280 nan 0.000 0.530 149 K N 0.921 120.895 120.400 -0.710 0.000 2.211 149 K HA -0.106 4.215 4.320 0.000 0.000 0.204 149 K C 1.903 178.370 176.600 -0.221 0.000 1.047 149 K CA 1.644 57.599 56.287 -0.554 0.000 0.935 149 K CB -0.246 31.951 32.500 -0.506 0.000 0.728 149 K HN 0.449 nan 8.250 nan 0.000 0.452 150 L N 0.556 121.700 121.223 -0.133 0.000 2.093 150 L HA -0.141 4.199 4.340 0.000 0.000 0.208 150 L C 2.171 179.016 176.870 -0.042 0.000 1.085 150 L CA 0.938 55.737 54.840 -0.068 0.000 0.755 150 L CB -0.351 41.688 42.059 -0.033 0.000 0.904 150 L HN 0.186 nan 8.230 nan 0.000 0.435 151 L N -1.153 120.057 121.223 -0.022 0.000 2.179 151 L HA -0.110 4.230 4.340 0.000 0.000 0.208 151 L C 2.491 179.346 176.870 -0.025 0.000 1.096 151 L CA 0.414 55.250 54.840 -0.007 0.000 0.779 151 L CB -0.361 41.702 42.059 0.008 0.000 0.922 151 L HN 0.055 nan 8.230 nan 0.000 0.443 152 V N -0.146 119.758 119.914 -0.016 0.000 2.295 152 V HA -0.280 3.840 4.120 0.000 0.000 0.246 152 V C 2.131 178.204 176.094 -0.035 0.000 1.049 152 V CA 1.828 64.137 62.300 0.015 0.000 1.024 152 V CB -0.501 31.348 31.823 0.044 0.000 0.648 152 V HN 0.409 nan 8.190 nan 0.000 0.447 153 D N 0.116 120.473 120.400 -0.071 0.000 2.116 153 D HA -0.220 4.420 4.640 0.000 0.000 0.193 153 D C 2.095 178.365 176.300 -0.050 0.000 0.998 153 D CA 1.748 55.704 54.000 -0.073 0.000 0.836 153 D CB -0.543 40.212 40.800 -0.074 0.000 0.951 153 D HN 0.552 nan 8.370 nan 0.000 0.449 154 N N 0.239 118.917 118.700 -0.037 0.000 2.188 154 N HA -0.110 4.631 4.740 0.000 0.000 0.184 154 N C 2.056 177.547 175.510 -0.032 0.000 1.018 154 N CA 0.428 53.459 53.050 -0.031 0.000 0.858 154 N CB -0.029 38.446 38.487 -0.019 0.000 0.989 154 N HN 0.130 nan 8.380 nan 0.000 0.426 155 L N 0.476 121.683 121.223 -0.027 0.000 2.093 155 L HA -0.066 4.274 4.340 0.000 0.000 0.208 155 L C 2.246 179.109 176.870 -0.011 0.000 1.085 155 L CA 0.760 55.581 54.840 -0.031 0.000 0.755 155 L CB -0.154 41.901 42.059 -0.008 0.000 0.904 155 L HN 0.246 nan 8.230 nan 0.000 0.435 156 M N -1.104 118.490 119.600 -0.009 0.000 2.558 156 M HA -0.065 4.415 4.480 0.000 0.000 0.255 156 M C 1.382 177.670 176.300 -0.020 0.000 1.113 156 M CA 0.850 56.143 55.300 -0.011 0.000 1.097 156 M CB -0.907 31.659 32.600 -0.057 0.000 1.426 156 M HN 0.195 nan 8.290 nan 0.000 0.488 157 D N 0.174 120.558 120.400 -0.026 0.000 2.191 157 D HA 0.084 4.724 4.640 0.000 0.000 0.221 157 D C 0.805 177.096 176.300 -0.016 0.000 1.006 157 D CA 0.489 54.475 54.000 -0.023 0.000 0.910 157 D CB 0.356 41.138 40.800 -0.029 0.000 1.031 157 D HN 0.005 nan 8.370 nan 0.000 0.447 179 R N 1.553 122.067 120.500 0.023 0.000 2.643 179 R HA 0.612 4.952 4.340 0.000 0.000 0.272 179 R C -0.559 175.760 176.300 0.032 0.000 0.995 179 R CA -0.777 55.341 56.100 0.030 0.000 1.032 179 R CB 1.770 32.082 30.300 0.020 0.000 1.126 179 R HN 0.692 nan 8.270 nan 0.000 0.505 180 E N 1.246 121.468 120.200 0.037 0.000 2.506 180 E HA 0.159 4.509 4.350 0.000 0.000 0.308 180 E C -1.872 174.749 176.600 0.036 0.000 0.931 180 E CA -0.387 56.034 56.400 0.035 0.000 0.800 180 E CB 1.937 31.663 29.700 0.042 0.000 1.292 180 E HN 0.224 nan 8.360 nan 0.000 0.401 181 V N 5.985 125.915 119.914 0.027 0.000 2.357 181 V HA 0.434 4.554 4.120 0.000 0.000 0.284 181 V C 0.061 176.172 176.094 0.028 0.000 1.018 181 V CA -0.544 61.772 62.300 0.027 0.000 0.841 181 V CB 1.243 33.075 31.823 0.014 0.000 0.991 181 V HN 0.592 nan 8.190 nan 0.000 0.437 182 I N 5.550 126.142 120.570 0.037 0.000 2.297 182 I HA 0.336 4.506 4.170 0.000 0.000 0.291 182 I C -0.321 175.826 176.117 0.051 0.000 1.033 182 I CA -0.555 60.767 61.300 0.037 0.000 1.253 182 I CB 1.501 39.521 38.000 0.034 0.000 1.396 182 I HN 0.284 nan 8.210 nan 0.000 0.476 183 V N 6.291 126.232 119.914 0.045 0.000 2.383 183 V HA 0.619 4.739 4.120 0.000 0.000 0.275 183 V C 0.734 176.867 176.094 0.064 0.000 1.036 183 V CA -0.209 62.127 62.300 0.060 0.000 0.889 183 V CB 0.836 32.682 31.823 0.038 0.000 0.985 183 V HN 0.930 nan 8.190 nan 0.000 0.459 184 G N 2.867 111.721 108.800 0.090 0.000 3.217 184 G HA2 0.457 4.417 3.960 0.000 0.000 0.213 184 G HA3 0.457 4.417 3.960 0.000 0.000 0.213 184 G C -1.248 173.717 174.900 0.108 0.000 1.294 184 G CA -0.473 44.675 45.100 0.079 0.000 0.987 184 G HN 0.571 nan 8.290 nan 0.000 0.584 185 D N -0.656 119.795 120.400 0.086 0.000 2.380 185 D HA 0.446 5.086 4.640 0.000 0.000 0.230 185 D C 1.204 177.564 176.300 0.099 0.000 1.154 185 D CA 0.880 54.936 54.000 0.094 0.000 0.859 185 D CB 0.159 40.997 40.800 0.063 0.000 1.045 185 D HN 1.069 nan 8.370 nan 0.000 0.495 186 G N 3.553 112.452 108.800 0.165 0.000 2.166 186 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 186 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 186 G C 0.302 175.191 174.900 -0.019 0.000 0.986 186 G CA 0.627 45.788 45.100 0.102 0.000 0.683 186 G HN 0.598 nan 8.290 nan 0.000 0.527 187 E N -0.747 119.546 120.200 0.154 0.000 2.308 187 E HA 0.690 5.040 4.350 0.000 0.000 0.275 187 E C -0.750 176.047 176.600 0.327 0.000 0.890 187 E CA -0.985 55.513 56.400 0.163 0.000 0.754 187 E CB 1.429 31.155 29.700 0.043 0.000 1.207 187 E HN 0.225 nan 8.360 nan 0.000 0.426 188 I N 3.143 123.990 120.570 0.462 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.672 175.577 176.117 0.220 0.000 1.056 188 I CA -0.635 60.842 61.300 0.294 0.000 1.057 188 I CB 2.157 40.292 38.000 0.226 0.000 1.240 188 I HN 0.442 nan 8.210 nan 0.000 0.423 189 Q N 4.247 124.123 119.800 0.126 0.000 2.333 189 Q HA 0.727 5.067 4.340 0.000 0.000 0.267 189 Q C -0.823 175.223 176.000 0.077 0.000 1.012 189 Q CA -0.793 55.068 55.803 0.097 0.000 0.824 189 Q CB 2.713 31.485 28.738 0.057 0.000 1.290 189 Q HN 0.744 nan 8.270 nan 0.000 0.449 190 A N 4.354 127.223 122.820 0.082 0.000 2.267 190 A HA 0.559 4.879 4.320 0.000 0.000 0.315 190 A C -0.778 176.855 177.584 0.082 0.000 1.297 190 A CA -0.532 51.545 52.037 0.067 0.000 0.865 190 A CB 0.254 19.288 19.000 0.057 0.000 1.165 190 A HN 0.690 nan 8.150 nan 0.000 0.513 191 L N 2.530 123.800 121.223 0.079 0.000 2.322 191 L HA 0.701 5.041 4.340 0.000 0.000 0.279 191 L C -0.052 176.884 176.870 0.110 0.000 1.036 191 L CA -0.300 54.605 54.840 0.108 0.000 0.807 191 L CB 1.739 43.857 42.059 0.097 0.000 1.226 191 L HN 0.804 nan 8.230 nan 0.000 0.433 192 M N 4.048 123.738 119.600 0.150 0.000 2.224 192 M HA 0.350 4.830 4.480 0.000 0.000 0.281 192 M C -1.475 174.912 176.300 0.145 0.000 1.025 192 M CA -0.532 54.837 55.300 0.116 0.000 0.954 192 M CB 2.117 34.766 32.600 0.081 0.000 1.639 192 M HN 0.525 nan 8.290 nan 0.000 0.461 193 K N 5.098 125.540 120.400 0.069 0.000 2.244 193 K HA 0.642 4.963 4.320 0.000 0.000 0.260 193 K C -1.611 174.897 176.600 -0.154 0.000 0.951 193 K CA -0.579 55.646 56.287 -0.103 0.000 0.826 193 K CB 1.138 33.583 32.500 -0.093 0.000 1.108 193 K HN 0.732 nan 8.250 nan 0.000 0.433 194 I N 6.393 126.813 120.570 -0.250 0.000 2.460 194 I HA 0.282 4.452 4.170 0.000 0.000 0.277 194 I C -2.350 173.624 176.117 -0.238 0.000 1.057 194 I CA -2.338 58.852 61.300 -0.184 0.000 1.179 194 I CB 1.182 39.105 38.000 -0.128 0.000 1.329 194 I HN 0.415 nan 8.210 nan 0.000 0.478 195 P HA 0.206 nan 4.420 nan 0.000 0.272 195 P C 0.941 178.170 177.300 -0.118 0.000 1.223 195 P CA 0.063 63.061 63.100 -0.170 0.000 0.784 195 P CB 0.767 32.397 31.700 -0.117 0.000 0.923 196 G N 0.945 109.685 108.800 -0.101 0.000 2.249 196 G HA2 -0.163 3.798 3.960 0.000 0.000 0.273 196 G HA3 -0.163 3.798 3.960 0.000 0.000 0.273 196 G C 0.660 175.513 174.900 -0.078 0.000 1.036 196 G CA -0.023 45.033 45.100 -0.074 0.000 0.824 196 G HN 0.869 nan 8.290 nan 0.000 0.504 197 G N -1.283 107.453 108.800 -0.106 0.000 2.683 197 G HA2 0.535 4.495 3.960 0.000 0.000 0.260 197 G HA3 0.535 4.495 3.960 0.000 0.000 0.260 197 G C 0.113 174.971 174.900 -0.069 0.000 1.238 197 G CA 0.571 45.609 45.100 -0.103 0.000 0.934 197 G HN 0.609 nan 8.290 nan 0.000 0.534 198 T N 1.998 116.518 114.554 -0.057 0.000 2.797 198 T HA 0.499 4.849 4.350 0.000 0.000 0.279 198 T C -2.265 172.414 174.700 -0.037 0.000 0.991 198 T CA -0.583 61.492 62.100 -0.041 0.000 0.979 198 T CB 1.692 70.540 68.868 -0.032 0.000 0.943 198 T HN 0.292 nan 8.240 nan 0.000 0.444 199 P HA 0.153 nan 4.420 nan 0.000 0.266 199 P C 0.046 177.333 177.300 -0.022 0.000 1.195 199 P CA -0.414 62.670 63.100 -0.026 0.000 0.768 199 P CB 0.270 31.955 31.700 -0.024 0.000 0.838 200 S N 1.403 117.091 115.700 -0.020 0.000 2.559 200 S HA -0.026 4.444 4.470 0.000 0.000 0.282 200 S C 1.410 176.003 174.600 -0.011 0.000 1.336 200 S CA -0.442 57.752 58.200 -0.010 0.000 1.037 200 S CB 0.015 63.215 63.200 0.000 0.000 0.853 200 S HN 0.212 nan 8.310 nan 0.000 0.523 201 V N 2.765 122.678 119.914 -0.002 0.000 2.380 201 V HA -0.203 3.917 4.120 0.000 0.000 0.251 201 V C 2.378 178.482 176.094 0.017 0.000 1.063 201 V CA 2.100 64.401 62.300 0.002 0.000 1.055 201 V CB -1.309 30.519 31.823 0.008 0.000 0.657 201 V HN 0.857 nan 8.190 nan 0.000 0.455 202 L N -0.754 120.494 121.223 0.041 0.000 2.046 202 L HA -0.114 4.227 4.340 0.000 0.000 0.208 202 L C 2.165 179.082 176.870 0.077 0.000 1.077 202 L CA 2.110 57.010 54.840 0.100 0.000 0.747 202 L CB -0.335 41.813 42.059 0.149 0.000 0.896 202 L HN 0.256 nan 8.230 nan 0.000 0.432 203 M N -2.071 117.498 119.600 -0.052 0.000 2.465 203 M HA 0.155 4.635 4.480 0.000 0.000 0.249 203 M C 2.048 178.359 176.300 0.020 0.000 1.130 203 M CA 0.614 55.836 55.300 -0.130 0.000 1.067 203 M CB -0.085 32.322 32.600 -0.322 0.000 1.394 203 M HN 0.305 nan 8.290 nan 0.000 0.483 204 A N 2.233 125.036 122.820 -0.029 0.000 1.948 204 A HA -0.223 4.097 4.320 0.000 0.000 0.220 204 A C 2.114 179.647 177.584 -0.085 0.000 1.177 204 A CA 2.143 54.153 52.037 -0.045 0.000 0.636 204 A CB -0.615 18.356 19.000 -0.048 0.000 0.815 204 A HN 0.643 nan 8.150 nan 0.000 0.449 205 K N -1.822 118.454 120.400 -0.205 0.000 2.459 205 K HA 0.140 4.461 4.320 0.000 0.000 0.193 205 K C 0.700 177.045 176.600 -0.426 0.000 1.030 205 K CA 0.697 56.778 56.287 -0.345 0.000 1.026 205 K CB -0.270 31.954 32.500 -0.459 0.000 0.809 205 K HN 0.365 nan 8.250 nan 0.000 0.504 206 F N 1.545 121.462 119.950 -0.054 0.000 2.765 206 F HA 0.263 4.791 4.527 0.000 0.000 0.302 206 F C 0.786 176.572 175.800 -0.022 0.000 1.111 206 F CA -0.549 57.432 58.000 -0.032 0.000 1.359 206 F CB 0.052 39.021 39.000 -0.053 0.000 1.097 206 F HN -0.135 nan 8.300 nan 0.000 0.577 214 V N -2.194 117.700 119.914 -0.033 0.000 2.815 214 V HA 0.829 4.949 4.120 0.000 0.000 0.314 214 V C -0.739 175.285 176.094 -0.116 0.000 1.064 214 V CA -0.539 61.733 62.300 -0.047 0.000 0.952 214 V CB 2.866 34.669 31.823 -0.035 0.000 1.020 214 V HN 0.116 nan 8.190 nan 0.000 0.439 215 D N 2.034 122.321 120.400 -0.188 0.000 2.175 215 D HA 0.773 5.413 4.640 0.000 0.000 0.248 215 D C -0.051 175.906 176.300 -0.571 0.000 1.047 215 D CA 0.221 53.953 54.000 -0.446 0.000 0.883 215 D CB 1.956 42.363 40.800 -0.654 0.000 1.180 215 D HN 1.121 nan 8.370 nan 0.000 0.438 216 A N 1.907 124.370 122.820 -0.594 0.000 2.384 216 A HA 0.753 5.073 4.320 0.000 0.000 0.312 216 A C -1.290 175.998 177.584 -0.492 0.000 1.113 216 A CA -0.810 50.996 52.037 -0.384 0.000 0.779 216 A CB 1.698 20.608 19.000 -0.151 0.000 1.307 216 A HN 0.487 nan 8.150 nan 0.000 0.436 217 W N 0.812 122.143 121.300 0.052 0.000 2.915 217 W HA 0.468 5.128 4.660 0.000 0.000 0.337 217 W C -0.749 175.810 176.519 0.065 0.000 1.102 217 W CA -0.677 56.731 57.345 0.106 0.000 1.224 217 W CB 2.227 31.844 29.460 0.263 0.000 1.416 217 W HN 0.755 nan 8.180 nan 0.000 0.503 218 N N 2.204 121.089 118.700 0.308 0.000 2.621 218 N HA 0.148 4.889 4.740 0.000 0.000 0.271 218 N C -1.605 174.037 175.510 0.219 0.000 1.181 218 N CA -0.026 53.149 53.050 0.208 0.000 0.805 218 N CB 0.783 39.338 38.487 0.113 0.000 1.351 218 N HN 0.214 nan 8.380 nan 0.000 0.539 219 D N 2.002 122.567 120.400 0.276 0.000 2.340 219 D HA 0.516 5.156 4.640 0.000 0.000 0.240 219 D C -0.263 176.150 176.300 0.189 0.000 1.001 219 D CA -0.235 53.900 54.000 0.225 0.000 0.888 219 D CB 2.458 43.399 40.800 0.236 0.000 1.310 219 D HN 0.477 nan 8.370 nan 0.000 0.474 220 I N 0.059 120.715 120.570 0.144 0.000 2.686 220 I HA 0.353 4.523 4.170 0.000 0.000 0.295 220 I C -1.248 174.953 176.117 0.139 0.000 1.114 220 I CA -0.832 60.555 61.300 0.146 0.000 1.038 220 I CB 2.029 40.108 38.000 0.132 0.000 1.238 220 I HN 0.083 nan 8.210 nan 0.000 0.420 221 R N 6.292 126.877 120.500 0.142 0.000 2.387 221 R HA 0.290 4.630 4.340 0.000 0.000 0.314 221 R C -2.079 174.357 176.300 0.226 0.000 0.958 221 R CA -0.568 55.614 56.100 0.137 0.000 0.846 221 R CB 1.297 31.613 30.300 0.028 0.000 1.147 221 R HN 0.700 nan 8.270 nan 0.000 0.447 222 W N 5.082 126.422 121.300 0.065 0.000 2.433 222 W HA 0.384 5.044 4.660 0.000 0.000 0.315 222 W C -1.254 175.315 176.519 0.085 0.000 1.087 222 W CA -0.437 56.964 57.345 0.093 0.000 1.205 222 W CB 1.064 30.571 29.460 0.079 0.000 1.288 222 W HN 0.593 nan 8.180 nan 0.000 0.504 223 N N 4.251 122.525 118.700 -0.710 0.000 2.319 223 N HA 0.269 5.009 4.740 0.000 0.000 0.305 223 N C -0.941 173.678 175.510 -1.486 0.000 1.103 223 N CA -1.037 51.465 53.050 -0.913 0.000 0.815 223 N CB 1.568 39.843 38.487 -0.353 0.000 1.288 223 N HN 0.403 nan 8.380 nan 0.000 0.493 224 K N -0.130 119.486 120.400 -1.306 0.000 2.469 224 K HA 0.068 4.388 4.320 0.000 0.000 0.274 224 K C 0.073 176.449 176.600 -0.372 0.000 0.983 224 K CA -0.374 55.486 56.287 -0.713 0.000 0.974 224 K CB 0.489 32.862 32.500 -0.212 0.000 0.913 224 K HN 0.186 nan 8.250 nan 0.000 0.493 225 V N 1.099 120.877 119.914 -0.228 0.000 2.725 225 V HA -0.111 4.010 4.120 0.000 0.000 0.247 225 V C 0.832 177.164 176.094 0.396 0.000 1.058 225 V CA 1.570 63.937 62.300 0.112 0.000 1.080 225 V CB -0.076 31.818 31.823 0.119 0.000 0.713 225 V HN 1.012 nan 8.190 nan 0.000 0.465 226 S N -0.836 114.990 115.700 0.211 0.000 2.801 226 S HA 0.635 5.105 4.470 0.000 0.000 0.236 226 S C -0.195 174.557 174.600 0.253 0.000 0.852 226 S CA 0.110 58.558 58.200 0.413 0.000 1.089 226 S CB 0.524 64.052 63.200 0.546 0.000 1.376 226 S HN 0.422 nan 8.310 nan 0.000 0.470 227 A N 1.863 124.753 122.820 0.117 0.000 2.287 227 A HA 0.887 5.207 4.320 0.000 0.000 0.317 227 A C -0.475 177.296 177.584 0.311 0.000 1.220 227 A CA -0.434 51.745 52.037 0.237 0.000 0.835 227 A CB 0.730 19.932 19.000 0.336 0.000 1.180 227 A HN 0.563 nan 8.150 nan 0.000 0.500 228 M N 1.893 121.757 119.600 0.439 0.000 2.530 228 M HA 0.594 5.074 4.480 0.000 0.000 0.307 228 M C -1.226 175.389 176.300 0.524 0.000 1.161 228 M CA -0.662 54.895 55.300 0.428 0.000 0.903 228 M CB 2.445 35.269 32.600 0.375 0.000 1.711 228 M HN 0.573 nan 8.290 nan 0.000 0.451 229 L N 3.794 125.205 121.223 0.313 0.000 2.406 229 L HA 0.577 4.918 4.340 0.000 0.000 0.272 229 L C -1.006 175.988 176.870 0.206 0.000 0.980 229 L CA -0.280 54.699 54.840 0.233 0.000 0.831 229 L CB 1.199 43.163 42.059 -0.158 0.000 1.253 229 L HN 0.832 nan 8.230 nan 0.000 0.406 230 N N 3.540 122.407 118.700 0.279 0.000 2.502 230 N HA 0.533 5.273 4.740 0.000 0.000 0.280 230 N C -1.411 174.266 175.510 0.277 0.000 1.223 230 N CA -0.451 52.746 53.050 0.246 0.000 0.966 230 N CB 1.177 39.795 38.487 0.217 0.000 1.203 230 N HN 0.415 nan 8.380 nan 0.000 0.565 231 F N 0.368 120.371 119.950 0.089 0.000 2.745 231 F HA 0.520 5.047 4.527 0.000 0.000 0.343 231 F C -1.844 174.031 175.800 0.125 0.000 1.196 231 F CA -1.055 56.983 58.000 0.063 0.000 1.021 231 F CB 0.779 39.763 39.000 -0.026 0.000 1.297 231 F HN 0.321 nan 8.300 nan 0.000 0.486 232 I N 5.521 125.907 120.570 -0.308 0.000 2.389 232 I HA 0.782 4.952 4.170 0.000 0.000 0.288 232 I C -0.350 175.589 176.117 -0.295 0.000 0.999 232 I CA -0.809 60.391 61.300 -0.167 0.000 1.129 232 I CB 0.883 38.889 38.000 0.009 0.000 1.288 232 I HN 0.713 nan 8.210 nan 0.000 0.444 233 A N 5.409 128.142 122.820 -0.146 0.000 2.594 233 A HA 0.845 5.165 4.320 0.000 0.000 0.295 233 A C -1.731 176.021 177.584 0.281 0.000 1.071 233 A CA -0.653 51.377 52.037 -0.012 0.000 0.685 233 A CB 2.355 21.198 19.000 -0.262 0.000 1.285 233 A HN 0.468 nan 8.150 nan 0.000 0.405 234 V N 0.213 120.296 119.914 0.280 0.000 2.932 234 V HA 0.910 5.030 4.120 0.000 0.000 0.307 234 V C -0.533 175.752 176.094 0.319 0.000 1.147 234 V CA 0.428 62.875 62.300 0.245 0.000 0.951 234 V CB 1.767 33.632 31.823 0.070 0.000 1.031 234 V HN 2.374 nan 8.190 nan 0.000 0.426 235 A N 6.434 129.444 122.820 0.315 0.000 2.609 235 A HA 1.002 5.322 4.320 0.000 0.000 0.291 235 A C -3.224 174.445 177.584 0.143 0.000 1.096 235 A CA -1.624 50.573 52.037 0.267 0.000 0.684 235 A CB 2.186 21.436 19.000 0.416 0.000 1.282 235 A HN 0.616 nan 8.150 nan 0.000 0.412 236 P HA 0.177 nan 4.420 nan 0.000 0.265 236 P C -0.306 177.042 177.300 0.080 0.000 1.187 236 P CA 0.262 63.406 63.100 0.073 0.000 0.766 236 P CB 0.364 32.105 31.700 0.069 0.000 0.820 237 E N 2.103 122.324 120.200 0.034 0.000 2.502 237 E HA 0.196 4.546 4.350 0.000 0.000 0.261 237 E C 1.323 177.963 176.600 0.067 0.000 0.974 237 E CA 1.614 58.029 56.400 0.025 0.000 0.936 237 E CB -0.660 29.038 29.700 -0.003 0.000 0.926 237 E HN 0.710 nan 8.360 nan 0.000 0.459 238 G N 3.040 111.899 108.800 0.098 0.000 2.232 238 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 238 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 238 G C 0.317 175.307 174.900 0.150 0.000 0.996 238 G CA 0.095 45.260 45.100 0.109 0.000 0.626 238 G HN 0.682 nan 8.290 nan 0.000 0.509 239 T N 3.905 118.579 114.554 0.201 0.000 2.870 239 T HA 0.466 4.816 4.350 0.000 0.000 0.300 239 T C -2.018 172.826 174.700 0.240 0.000 0.989 239 T CA -0.295 61.931 62.100 0.210 0.000 1.139 239 T CB 1.282 70.291 68.868 0.235 0.000 0.920 239 T HN 0.140 nan 8.240 nan 0.000 0.537 240 P HA -0.017 nan 4.420 nan 0.000 0.260 240 P C 0.934 178.186 177.300 -0.081 0.000 1.172 240 P CA -0.015 63.108 63.100 0.039 0.000 0.760 240 P CB 0.477 32.185 31.700 0.013 0.000 0.773 241 K N 3.438 123.634 120.400 -0.340 0.000 2.209 241 K HA -0.205 4.115 4.320 0.000 0.000 0.204 241 K C 0.699 177.061 176.600 -0.398 0.000 1.048 241 K CA 1.637 57.379 56.287 -0.907 0.000 0.940 241 K CB -0.160 31.419 32.500 -1.534 0.000 0.729 241 K HN 0.234 nan 8.250 nan 0.000 0.451 242 E N 1.159 121.203 120.200 -0.258 0.000 2.268 242 E HA -0.114 4.236 4.350 0.000 0.000 0.195 242 E C 1.374 178.024 176.600 0.084 0.000 0.995 242 E CA 1.094 57.422 56.400 -0.119 0.000 0.836 242 E CB 0.046 29.682 29.700 -0.107 0.000 0.763 242 E HN 0.483 nan 8.360 nan 0.000 0.491 243 Q N 0.299 120.140 119.800 0.067 0.000 2.247 243 Q HA 0.147 4.487 4.340 0.000 0.000 0.204 243 Q C 0.000 176.101 176.000 0.168 0.000 0.872 243 Q CA -0.147 55.725 55.803 0.115 0.000 0.951 243 Q CB 0.679 29.462 28.738 0.074 0.000 1.099 243 Q HN 0.191 nan 8.270 nan 0.000 0.501 244 S N -0.093 115.749 115.700 0.236 0.000 2.608 244 S HA 0.245 4.715 4.470 0.000 0.000 0.261 244 S C 0.340 175.102 174.600 0.270 0.000 1.314 244 S CA -0.590 57.786 58.200 0.294 0.000 0.992 244 S CB 0.722 64.106 63.200 0.307 0.000 0.935 244 S HN 0.162 nan 8.310 nan 0.000 0.564 245 I N 3.544 124.219 120.570 0.174 0.000 2.517 245 I HA 0.250 4.420 4.170 0.000 0.000 0.285 245 I C 0.805 176.993 176.117 0.118 0.000 1.106 245 I CA 0.261 61.596 61.300 0.060 0.000 1.402 245 I CB -0.271 37.706 38.000 -0.038 0.000 1.399 245 I HN 0.752 nan 8.210 nan 0.000 0.535 246 H N 2.819 121.995 119.070 0.175 0.000 3.042 246 H HA 0.508 5.064 4.556 0.000 0.000 0.346 246 H C -1.769 173.735 175.328 0.293 0.000 1.294 246 H CA -1.010 55.087 56.048 0.081 0.000 1.141 246 H CB 1.528 31.155 29.762 -0.226 0.000 1.872 246 H HN 0.404 nan 8.280 nan 0.000 0.541 247 S N 0.747 116.641 115.700 0.323 0.000 2.500 247 S HA 0.490 4.960 4.470 0.000 0.000 0.301 247 S C -0.833 173.866 174.600 0.165 0.000 1.092 247 S CA -0.866 57.478 58.200 0.240 0.000 1.030 247 S CB 0.920 64.273 63.200 0.256 0.000 1.031 247 S HN 0.583 nan 8.310 nan 0.000 0.483 248 R N 2.469 123.034 120.500 0.108 0.000 2.229 248 R HA 0.490 4.830 4.340 0.000 0.000 0.332 248 R C 0.253 176.621 176.300 0.114 0.000 0.989 248 R CA -0.609 55.555 56.100 0.107 0.000 0.842 248 R CB 1.462 31.755 30.300 -0.012 0.000 1.119 248 R HN 0.619 nan 8.270 nan 0.000 0.456 249 G N 1.807 110.733 108.800 0.210 0.000 2.335 249 G HA2 0.189 4.149 3.960 0.000 0.000 0.314 249 G HA3 0.189 4.149 3.960 0.000 0.000 0.314 249 G C -0.252 174.817 174.900 0.282 0.000 1.129 249 G CA -0.309 44.941 45.100 0.251 0.000 0.912 249 G HN 0.368 nan 8.290 nan 0.000 0.443 250 T N 3.261 117.888 114.554 0.123 0.000 2.779 250 T HA 0.266 4.616 4.350 0.000 0.000 0.296 250 T C -0.371 174.279 174.700 -0.082 0.000 0.938 250 T CA 0.268 62.477 62.100 0.182 0.000 1.119 250 T CB 0.138 69.061 68.868 0.091 0.000 0.891 250 T HN 0.497 nan 8.240 nan 0.000 0.526 251 H N 3.769 123.065 119.070 0.378 0.000 2.917 251 H HA 0.360 4.916 4.556 0.000 0.000 0.279 251 H C -0.692 174.774 175.328 0.231 0.000 1.211 251 H CA -0.349 55.929 56.048 0.384 0.000 1.534 251 H CB 0.681 30.641 29.762 0.329 0.000 1.581 251 H HN 0.473 nan 8.280 nan 0.000 0.510 252 I N 4.282 125.021 120.570 0.280 0.000 2.447 252 I HA 0.246 4.416 4.170 0.000 0.000 0.287 252 I C -0.306 175.954 176.117 0.238 0.000 1.023 252 I CA -0.468 60.952 61.300 0.200 0.000 1.083 252 I CB 2.261 40.284 38.000 0.037 0.000 1.245 252 I HN 0.204 nan 8.210 nan 0.000 0.434 253 L N 5.600 126.930 121.223 0.179 0.000 2.322 253 L HA 0.627 4.967 4.340 0.000 0.000 0.279 253 L C -0.334 176.716 176.870 0.300 0.000 1.036 253 L CA -0.348 54.604 54.840 0.187 0.000 0.807 253 L CB 1.981 44.150 42.059 0.183 0.000 1.226 253 L HN 0.524 nan 8.230 nan 0.000 0.433 254 T N 2.674 117.409 114.554 0.300 0.000 2.881 254 T HA 0.349 4.699 4.350 0.000 0.000 0.291 254 T C -2.641 172.068 174.700 0.015 0.000 0.990 254 T CA -1.309 60.933 62.100 0.237 0.000 0.976 254 T CB 1.978 71.079 68.868 0.388 0.000 0.970 254 T HN 0.228 nan 8.240 nan 0.000 0.438 255 P HA 0.129 nan 4.420 nan 0.000 0.265 255 P C 0.555 177.692 177.300 -0.272 0.000 1.193 255 P CA 0.136 63.067 63.100 -0.281 0.000 0.765 255 P CB 1.188 32.599 31.700 -0.481 0.000 0.823 256 E N 1.854 121.933 120.200 -0.202 0.000 2.110 256 E HA 0.007 4.357 4.350 0.000 0.000 0.194 256 E C 0.393 176.946 176.600 -0.079 0.000 0.944 256 E CA 0.666 56.961 56.400 -0.176 0.000 0.899 256 E CB 0.288 29.813 29.700 -0.293 0.000 0.907 256 E HN 0.562 nan 8.360 nan 0.000 0.473 257 T N -2.174 112.408 114.554 0.046 0.000 2.841 257 T HA 0.263 4.613 4.350 0.000 0.000 0.276 257 T C 0.909 175.810 174.700 0.336 0.000 1.003 257 T CA -0.751 61.467 62.100 0.197 0.000 0.995 257 T CB 1.306 70.247 68.868 0.122 0.000 1.260 257 T HN -0.070 nan 8.240 nan 0.000 0.581 258 E N 0.208 120.582 120.200 0.291 0.000 2.160 258 E HA -0.074 4.276 4.350 0.000 0.000 0.195 258 E C 1.654 178.336 176.600 0.136 0.000 0.991 258 E CA 1.440 57.931 56.400 0.151 0.000 0.810 258 E CB -0.320 29.371 29.700 -0.015 0.000 0.742 258 E HN 0.759 nan 8.360 nan 0.000 0.466 259 A N 0.553 123.436 122.820 0.105 0.000 2.535 259 A HA 0.196 4.517 4.320 0.000 0.000 0.273 259 A C 0.296 177.908 177.584 0.047 0.000 1.267 259 A CA 0.068 52.145 52.037 0.067 0.000 0.940 259 A CB 0.291 19.320 19.000 0.048 0.000 1.101 259 A HN 0.123 nan 8.150 nan 0.000 0.521 260 S N -1.092 114.632 115.700 0.040 0.000 2.570 260 S HA 0.702 5.173 4.470 0.000 0.000 0.270 260 S C -0.627 173.890 174.600 -0.137 0.000 1.149 260 S CA -0.264 57.891 58.200 -0.075 0.000 0.837 260 S CB 1.212 64.391 63.200 -0.036 0.000 1.124 260 S HN 1.292 nan 8.310 nan 0.000 0.465 261 C N 0.359 119.466 119.300 -0.321 0.000 3.173 261 C HA 0.793 5.253 4.460 0.000 0.000 0.310 261 C C -0.948 173.797 174.990 -0.409 0.000 1.306 261 C CA -0.758 58.097 59.018 -0.273 0.000 1.426 261 C CB 0.654 28.394 27.740 0.001 0.000 1.800 261 C HN 1.018 nan 8.230 nan 0.000 0.470 262 H N 0.273 119.329 119.070 -0.023 0.000 2.467 262 H HA 0.431 4.987 4.556 0.000 0.000 0.331 262 H C -1.473 173.770 175.328 -0.142 0.000 1.120 262 H CA 0.093 56.081 56.048 -0.100 0.000 1.270 262 H CB 1.440 31.233 29.762 0.052 0.000 1.466 262 H HN 0.875 nan 8.280 nan 0.000 0.504 263 Y N 2.980 123.044 120.300 -0.394 0.000 2.327 263 Y HA 0.250 4.801 4.550 0.000 0.000 0.325 263 Y C -1.479 174.266 175.900 -0.258 0.000 0.999 263 Y CA -0.986 57.052 58.100 -0.104 0.000 1.195 263 Y CB 0.679 39.286 38.460 0.246 0.000 1.132 263 Y HN 0.381 nan 8.280 nan 0.000 0.455 264 F N 7.638 127.931 119.950 0.571 0.000 2.404 264 F HA 0.404 4.931 4.527 0.000 0.000 0.354 264 F C -0.458 175.572 175.800 0.383 0.000 1.122 264 F CA -0.871 57.316 58.000 0.311 0.000 1.080 264 F CB 0.623 39.664 39.000 0.069 0.000 1.131 264 F HN 0.367 nan 8.300 nan 0.000 0.471 265 F N 0.516 120.624 119.950 0.263 0.000 2.593 265 F HA 1.041 5.568 4.527 0.000 0.000 0.320 265 F C -0.259 175.538 175.800 -0.006 0.000 1.060 265 F CA -1.265 56.771 58.000 0.060 0.000 0.940 265 F CB 1.818 40.768 39.000 -0.083 0.000 1.268 265 F HN 0.679 nan 8.300 nan 0.000 0.475 266 G N 0.209 109.029 108.800 0.033 0.000 2.342 266 G HA2 0.564 4.524 3.960 0.000 0.000 0.297 266 G HA3 0.564 4.524 3.960 0.000 0.000 0.297 266 G C -2.018 172.909 174.900 0.045 0.000 1.313 266 G CA -0.487 44.613 45.100 -0.000 0.000 0.830 266 G HN 1.447 nan 8.290 nan 0.000 0.506 267 S N -1.284 114.442 115.700 0.043 0.000 2.536 267 S HA 0.791 5.262 4.470 0.000 0.000 0.271 267 S C -0.937 173.660 174.600 -0.004 0.000 1.134 267 S CA -0.596 57.631 58.200 0.045 0.000 0.897 267 S CB 1.897 65.141 63.200 0.073 0.000 1.094 267 S HN 1.113 nan 8.310 nan 0.000 0.473 268 S N 2.263 117.939 115.700 -0.041 0.000 2.566 268 S HA 0.660 5.130 4.470 0.000 0.000 0.324 268 S C -0.199 174.352 174.600 -0.082 0.000 1.081 268 S CA -0.997 57.143 58.200 -0.100 0.000 1.105 268 S CB 0.649 63.696 63.200 -0.256 0.000 0.981 268 S HN 0.859 nan 8.310 nan 0.000 0.464 269 R N 1.638 122.129 120.500 -0.015 0.000 2.807 269 R HA 0.573 4.913 4.340 0.000 0.000 0.276 269 R C -0.389 175.843 176.300 -0.112 0.000 0.979 269 R CA -0.841 55.155 56.100 -0.173 0.000 0.928 269 R CB 0.637 30.466 30.300 -0.786 0.000 1.191 269 R HN 0.472 nan 8.270 nan 0.000 0.471 270 N N 1.417 120.012 118.700 -0.175 0.000 2.204 270 N HA 0.101 4.841 4.740 0.000 0.000 0.219 270 N C -0.859 174.539 175.510 -0.187 0.000 1.151 270 N CA -0.522 52.400 53.050 -0.213 0.000 0.867 270 N CB 0.044 38.333 38.487 -0.330 0.000 1.043 270 N HN 0.534 nan 8.380 nan 0.000 0.516 271 F N -3.289 116.465 119.950 -0.327 0.000 2.577 271 F HA 0.763 5.291 4.527 0.000 0.000 0.318 271 F C 1.040 176.549 175.800 -0.486 0.000 1.065 271 F CA -1.058 56.581 58.000 -0.600 0.000 0.929 271 F CB 1.215 39.546 39.000 -1.115 0.000 1.237 271 F HN -0.063 nan 8.300 nan 0.000 0.468 272 G N 2.028 110.674 108.800 -0.257 0.000 2.356 272 G HA2 -0.306 3.655 3.960 0.000 0.000 0.296 272 G HA3 -0.306 3.655 3.960 0.000 0.000 0.296 272 G C 0.541 175.407 174.900 -0.055 0.000 1.022 272 G CA 0.757 45.886 45.100 0.049 0.000 0.961 272 G HN 0.839 nan 8.290 nan 0.000 0.510 273 I N -0.714 119.798 120.570 -0.096 0.000 2.493 273 I HA -0.051 4.119 4.170 0.000 0.000 0.254 273 I C 1.535 177.627 176.117 -0.042 0.000 1.160 273 I CA 1.210 62.447 61.300 -0.105 0.000 1.445 273 I CB -0.030 37.911 38.000 -0.099 0.000 1.086 273 I HN 0.064 nan 8.210 nan 0.000 0.433 274 D N 0.024 120.422 120.400 -0.002 0.000 2.368 274 D HA 0.026 4.667 4.640 0.000 0.000 0.218 274 D C 0.088 176.408 176.300 0.033 0.000 1.112 274 D CA 0.311 54.319 54.000 0.014 0.000 0.834 274 D CB -0.070 40.742 40.800 0.020 0.000 0.953 274 D HN 0.120 nan 8.370 nan 0.000 0.505 275 D N 1.214 121.641 120.400 0.046 0.000 2.396 275 D HA 0.095 4.735 4.640 0.000 0.000 0.225 275 D C -1.566 174.766 176.300 0.052 0.000 1.121 275 D CA -2.058 51.983 54.000 0.069 0.000 0.853 275 D CB 1.969 42.844 40.800 0.124 0.000 1.043 275 D HN -0.046 nan 8.370 nan 0.000 0.500 276 P HA -0.037 nan 4.420 nan 0.000 0.225 276 P C 0.771 178.099 177.300 0.047 0.000 1.156 276 P CA 0.645 63.768 63.100 0.037 0.000 0.787 276 P CB 0.632 32.350 31.700 0.031 0.000 0.802 277 E N -0.418 119.815 120.200 0.056 0.000 2.107 277 E HA -0.093 4.257 4.350 0.000 0.000 0.191 277 E C 2.107 178.752 176.600 0.075 0.000 0.982 277 E CA 0.827 57.263 56.400 0.061 0.000 0.809 277 E CB -0.408 29.328 29.700 0.061 0.000 0.756 277 E HN 0.210 nan 8.360 nan 0.000 0.459 278 M N 1.045 120.699 119.600 0.090 0.000 2.175 278 M HA -0.166 4.314 4.480 0.000 0.000 0.264 278 M C 1.208 177.553 176.300 0.074 0.000 1.063 278 M CA 1.389 56.752 55.300 0.106 0.000 1.119 278 M CB 0.142 32.825 32.600 0.137 0.000 1.377 278 M HN -0.080 nan 8.290 nan 0.000 0.415 279 D N 0.090 120.521 120.400 0.051 0.000 2.123 279 D HA -0.136 4.504 4.640 0.000 0.000 0.196 279 D C 1.849 178.186 176.300 0.062 0.000 0.992 279 D CA 1.717 55.742 54.000 0.041 0.000 0.833 279 D CB -0.664 40.153 40.800 0.028 0.000 0.954 279 D HN 0.559 nan 8.370 nan 0.000 0.455 280 G N 0.513 109.352 108.800 0.064 0.000 2.421 280 G HA2 -0.213 3.748 3.960 0.000 0.000 0.216 280 G HA3 -0.213 3.748 3.960 0.000 0.000 0.216 280 G C 1.746 176.698 174.900 0.087 0.000 1.171 280 G CA 0.741 45.884 45.100 0.072 0.000 0.775 280 G HN 0.312 nan 8.290 nan 0.000 0.543 281 V N 0.517 120.481 119.914 0.084 0.000 2.626 281 V HA 0.067 4.187 4.120 0.000 0.000 0.252 281 V C 2.635 178.789 176.094 0.100 0.000 1.067 281 V CA 1.275 63.625 62.300 0.083 0.000 1.081 281 V CB -0.133 31.736 31.823 0.078 0.000 0.686 281 V HN 0.383 nan 8.190 nan 0.000 0.468 282 L N -0.650 120.642 121.223 0.116 0.000 2.492 282 L HA 0.101 4.441 4.340 0.000 0.000 0.223 282 L C 2.401 179.415 176.870 0.241 0.000 1.132 282 L CA 0.631 55.559 54.840 0.147 0.000 0.850 282 L CB -0.332 41.794 42.059 0.111 0.000 0.966 282 L HN 0.183 nan 8.230 nan 0.000 0.454 283 R N -0.754 119.876 120.500 0.216 0.000 2.310 283 R HA 0.071 4.411 4.340 0.000 0.000 0.202 283 R C 0.865 177.404 176.300 0.399 0.000 0.933 283 R CA -0.099 56.175 56.100 0.288 0.000 1.054 283 R CB 0.277 30.666 30.300 0.148 0.000 0.985 283 R HN 0.037 nan 8.270 nan 0.000 0.489 284 S N 0.784 116.635 115.700 0.251 0.000 2.448 284 S HA -0.038 4.432 4.470 0.000 0.000 0.279 284 S C 0.984 175.571 174.600 -0.022 0.000 1.195 284 S CA -0.758 57.535 58.200 0.155 0.000 1.051 284 S CB 0.386 63.626 63.200 0.066 0.000 0.948 284 S HN 0.472 nan 8.310 nan 0.000 0.493 285 W N 5.111 126.309 121.300 -0.170 0.000 2.317 285 W HA -0.246 4.415 4.660 0.000 0.000 0.318 285 W C 1.360 177.621 176.519 -0.430 0.000 1.227 285 W CA 1.860 58.909 57.345 -0.494 0.000 1.269 285 W CB -0.352 28.990 29.460 -0.198 0.000 1.155 285 W HN 0.837 nan 8.180 nan 0.000 0.484 286 Q N -0.046 119.607 119.800 -0.245 0.000 2.167 286 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 286 Q C 2.448 178.270 176.000 -0.297 0.000 0.970 286 Q CA 1.569 57.181 55.803 -0.319 0.000 0.855 286 Q CB -0.398 28.291 28.738 -0.082 0.000 0.911 286 Q HN 0.337 nan 8.270 nan 0.000 0.438 287 A N 0.136 122.827 122.820 -0.214 0.000 2.016 287 A HA -0.100 4.220 4.320 0.000 0.000 0.217 287 A C 1.891 179.357 177.584 -0.197 0.000 1.162 287 A CA 0.893 52.841 52.037 -0.148 0.000 0.662 287 A CB 0.178 19.145 19.000 -0.055 0.000 0.812 287 A HN 0.153 nan 8.150 nan 0.000 0.450 288 Q N -2.291 117.296 119.800 -0.356 0.000 2.391 288 Q HA 0.359 4.699 4.340 0.000 0.000 0.243 288 Q C 1.718 177.465 176.000 -0.423 0.000 0.874 288 Q CA 1.074 56.688 55.803 -0.314 0.000 0.950 288 Q CB 0.702 29.271 28.738 -0.283 0.000 1.103 288 Q HN 0.577 nan 8.270 nan 0.000 0.544 289 A N -0.557 121.737 122.820 -0.877 0.000 1.971 289 A HA 0.373 4.693 4.320 0.000 0.000 0.200 289 A C -0.004 177.027 177.584 -0.921 0.000 1.658 289 A CA 0.256 51.663 52.037 -1.049 0.000 0.962 289 A CB 0.782 18.554 19.000 -2.047 0.000 1.053 289 A HN 0.149 nan 8.150 nan 0.000 0.533 290 L N 0.061 120.558 121.223 -1.210 0.000 2.676 290 L HA 0.463 4.803 4.340 0.000 0.000 0.262 290 L C -0.780 175.746 176.870 -0.573 0.000 0.965 290 L CA -0.272 54.100 54.840 -0.780 0.000 0.920 290 L CB 1.440 43.043 42.059 -0.760 0.000 1.260 290 L HN 0.137 nan 8.230 nan 0.000 0.422 291 V N 4.722 124.448 119.914 -0.313 0.000 2.843 291 V HA 0.088 4.208 4.120 0.000 0.000 0.305 291 V C 1.679 177.719 176.094 -0.089 0.000 1.065 291 V CA 0.700 62.892 62.300 -0.181 0.000 1.116 291 V CB 1.372 33.121 31.823 -0.123 0.000 0.968 291 V HN 0.958 nan 8.190 nan 0.000 0.487 292 K N 2.982 123.366 120.400 -0.027 0.000 2.089 292 K HA -0.239 4.081 4.320 0.000 0.000 0.210 292 K C 1.609 178.216 176.600 0.011 0.000 1.048 292 K CA 2.550 58.853 56.287 0.025 0.000 0.926 292 K CB 0.012 32.533 32.500 0.036 0.000 0.714 292 K HN 0.841 nan 8.250 nan 0.000 0.448 293 E N 0.798 120.992 120.200 -0.009 0.000 2.153 293 E HA -0.152 4.198 4.350 0.000 0.000 0.194 293 E C 1.617 178.210 176.600 -0.011 0.000 0.988 293 E CA 1.433 57.828 56.400 -0.009 0.000 0.811 293 E CB -0.077 29.613 29.700 -0.016 0.000 0.746 293 E HN 0.375 nan 8.360 nan 0.000 0.466 294 D N -0.181 120.204 120.400 -0.025 0.000 2.162 294 D HA -0.091 4.549 4.640 0.000 0.000 0.203 294 D C 1.689 177.989 176.300 -0.000 0.000 0.967 294 D CA 0.710 54.695 54.000 -0.025 0.000 0.840 294 D CB -0.077 40.691 40.800 -0.053 0.000 0.972 294 D HN 0.087 nan 8.370 nan 0.000 0.482 295 K N 0.816 121.227 120.400 0.018 0.000 2.063 295 K HA -0.118 4.203 4.320 0.000 0.000 0.208 295 K C 1.943 178.573 176.600 0.051 0.000 1.048 295 K CA 0.839 57.166 56.287 0.067 0.000 0.928 295 K CB 0.022 32.601 32.500 0.131 0.000 0.713 295 K HN -0.089 nan 8.250 nan 0.000 0.442 296 V N 0.691 120.627 119.914 0.035 0.000 2.287 296 V HA -0.254 3.866 4.120 0.000 0.000 0.248 296 V C 2.333 178.436 176.094 0.015 0.000 1.053 296 V CA 1.655 63.969 62.300 0.025 0.000 1.027 296 V CB -0.271 31.562 31.823 0.017 0.000 0.646 296 V HN 0.172 nan 8.190 nan 0.000 0.447 297 V N 0.608 120.527 119.914 0.008 0.000 2.261 297 V HA -0.219 3.902 4.120 0.000 0.000 0.246 297 V C 2.541 178.638 176.094 0.006 0.000 1.047 297 V CA 2.297 64.598 62.300 0.001 0.000 1.015 297 V CB -0.534 31.285 31.823 -0.006 0.000 0.642 297 V HN 0.573 nan 8.190 nan 0.000 0.446 298 V N -1.662 118.260 119.914 0.013 0.000 2.548 298 V HA -0.171 3.949 4.120 0.000 0.000 0.249 298 V C 2.091 178.196 176.094 0.020 0.000 1.055 298 V CA 1.870 64.179 62.300 0.016 0.000 1.065 298 V CB -0.904 30.934 31.823 0.025 0.000 0.681 298 V HN 0.603 nan 8.190 nan 0.000 0.462 299 E N 1.286 121.502 120.200 0.027 0.000 2.150 299 E HA -0.045 4.305 4.350 0.000 0.000 0.193 299 E C 2.378 178.989 176.600 0.018 0.000 0.985 299 E CA 1.216 57.632 56.400 0.026 0.000 0.814 299 E CB -0.311 29.410 29.700 0.035 0.000 0.752 299 E HN 0.726 nan 8.360 nan 0.000 0.466 300 A N 1.297 124.125 122.820 0.012 0.000 1.898 300 A HA -0.147 4.173 4.320 0.000 0.000 0.216 300 A C 2.160 179.745 177.584 0.002 0.000 1.181 300 A CA 0.876 52.916 52.037 0.004 0.000 0.620 300 A CB -0.527 18.472 19.000 -0.002 0.000 0.819 300 A HN 0.117 nan 8.150 nan 0.000 0.442 301 I N -0.506 120.064 120.570 0.001 0.000 2.151 301 I HA -0.292 3.878 4.170 0.000 0.000 0.243 301 I C 2.546 178.667 176.117 0.007 0.000 1.080 301 I CA 1.884 63.184 61.300 0.001 0.000 1.339 301 I CB -0.302 37.695 38.000 -0.004 0.000 1.039 301 I HN 0.368 nan 8.210 nan 0.000 0.409 302 E N 1.335 121.541 120.200 0.010 0.000 2.097 302 E HA -0.228 4.122 4.350 0.000 0.000 0.196 302 E C 2.203 178.815 176.600 0.019 0.000 1.000 302 E CA 1.554 57.962 56.400 0.015 0.000 0.804 302 E CB -0.098 29.613 29.700 0.018 0.000 0.740 302 E HN 0.288 nan 8.360 nan 0.000 0.454 303 R N -0.549 119.962 120.500 0.018 0.000 2.237 303 R HA 0.030 4.370 4.340 0.000 0.000 0.219 303 R C 1.939 178.255 176.300 0.026 0.000 1.080 303 R CA 0.910 57.022 56.100 0.020 0.000 0.995 303 R CB -0.055 30.253 30.300 0.013 0.000 0.875 303 R HN 0.044 nan 8.270 nan 0.000 0.462 304 R N -0.106 120.408 120.500 0.024 0.000 2.310 304 R HA 0.063 4.403 4.340 0.000 0.000 0.202 304 R C 1.950 178.296 176.300 0.077 0.000 0.933 304 R CA 0.091 56.216 56.100 0.042 0.000 1.054 304 R CB 0.036 30.344 30.300 0.012 0.000 0.985 304 R HN 0.086 nan 8.270 nan 0.000 0.489 305 R N 0.848 121.378 120.500 0.050 0.000 2.081 305 R HA -0.131 4.209 4.340 0.000 0.000 0.235 305 R C 1.925 178.255 176.300 0.050 0.000 1.131 305 R CA 1.697 57.822 56.100 0.041 0.000 0.960 305 R CB -0.185 30.127 30.300 0.020 0.000 0.856 305 R HN 0.219 nan 8.270 nan 0.000 0.436 306 A N 0.068 122.923 122.820 0.057 0.000 1.877 306 A HA -0.234 4.087 4.320 0.000 0.000 0.216 306 A C 2.057 179.675 177.584 0.058 0.000 1.186 306 A CA 1.460 53.525 52.037 0.046 0.000 0.620 306 A CB -0.995 18.034 19.000 0.048 0.000 0.822 306 A HN 0.626 nan 8.150 nan 0.000 0.443 307 Y N 0.394 120.689 120.300 -0.008 0.000 2.145 307 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 307 Y C 2.432 178.326 175.900 -0.009 0.000 1.145 307 Y CA 2.064 60.159 58.100 -0.008 0.000 1.148 307 Y CB -0.309 38.147 38.460 -0.007 0.000 0.981 307 Y HN 0.070 nan 8.280 nan 0.000 0.507 308 V N 0.716 120.739 119.914 0.181 0.000 2.332 308 V HA -0.315 3.805 4.120 0.000 0.000 0.248 308 V C 2.167 178.249 176.094 -0.019 0.000 1.055 308 V CA 2.395 64.753 62.300 0.097 0.000 1.038 308 V CB -0.560 31.316 31.823 0.089 0.000 0.651 308 V HN 0.468 nan 8.190 nan 0.000 0.450 309 E N 0.084 120.271 120.200 -0.022 0.000 2.072 309 E HA -0.176 4.174 4.350 0.000 0.000 0.191 309 E C 2.314 178.866 176.600 -0.079 0.000 0.985 309 E CA 1.262 57.637 56.400 -0.042 0.000 0.801 309 E CB -0.322 29.361 29.700 -0.028 0.000 0.750 309 E HN 0.594 nan 8.360 nan 0.000 0.452 310 A N 1.573 124.322 122.820 -0.118 0.000 2.019 310 A HA -0.134 4.186 4.320 0.000 0.000 0.219 310 A C 1.655 179.122 177.584 -0.195 0.000 1.164 310 A CA 1.123 53.069 52.037 -0.152 0.000 0.644 310 A CB -0.160 18.733 19.000 -0.179 0.000 0.805 310 A HN 0.150 nan 8.150 nan 0.000 0.449 311 N N -0.878 117.667 118.700 -0.258 0.000 2.214 311 N HA 0.167 4.907 4.740 0.000 0.000 0.214 311 N C 0.771 176.210 175.510 -0.118 0.000 1.132 311 N CA 0.673 53.581 53.050 -0.237 0.000 0.856 311 N CB 0.537 38.776 38.487 -0.413 0.000 1.020 311 N HN 0.526 nan 8.380 nan 0.000 0.509 312 G N 1.977 110.724 108.800 -0.088 0.000 2.323 312 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 312 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 312 G C -0.005 174.877 174.900 -0.031 0.000 1.040 312 G CA 0.085 45.155 45.100 -0.050 0.000 0.942 312 G HN 0.342 nan 8.290 nan 0.000 0.506 313 I N -0.136 120.422 120.570 -0.020 0.000 2.365 313 I HA 0.430 4.601 4.170 0.000 0.000 0.291 313 I C 0.976 177.095 176.117 0.004 0.000 1.004 313 I CA -0.490 60.814 61.300 0.007 0.000 1.311 313 I CB 0.973 39.002 38.000 0.049 0.000 1.401 313 I HN 0.123 nan 8.210 nan 0.000 0.491 314 R N 5.928 126.429 120.500 0.001 0.000 2.778 314 R HA 0.546 4.886 4.340 0.000 0.000 0.277 314 R C -2.342 173.955 176.300 -0.004 0.000 0.977 314 R CA -1.677 54.419 56.100 -0.005 0.000 0.950 314 R CB 1.114 31.407 30.300 -0.011 0.000 1.165 314 R HN 0.433 nan 8.270 nan 0.000 0.474 315 P HA 0.159 nan 4.420 nan 0.000 0.271 315 P C -1.270 176.022 177.300 -0.014 0.000 1.218 315 P CA -0.432 62.661 63.100 -0.013 0.000 0.780 315 P CB 0.962 32.649 31.700 -0.021 0.000 0.901 316 A N 4.212 127.025 122.820 -0.012 0.000 2.249 316 A HA 0.534 4.854 4.320 0.000 0.000 0.314 316 A C 0.311 177.885 177.584 -0.017 0.000 1.290 316 A CA -0.673 51.356 52.037 -0.013 0.000 0.893 316 A CB 0.118 19.113 19.000 -0.009 0.000 1.165 316 A HN 0.431 nan 8.150 nan 0.000 0.530 317 M N 2.203 121.792 119.600 -0.019 0.000 2.288 317 M HA 0.470 4.950 4.480 0.000 0.000 0.334 317 M C -0.215 176.074 176.300 -0.020 0.000 1.150 317 M CA 0.027 55.314 55.300 -0.023 0.000 1.118 317 M CB 0.563 33.147 32.600 -0.027 0.000 1.501 317 M HN 0.571 nan 8.290 nan 0.000 0.462 318 L N 0.134 121.344 121.223 -0.021 0.000 2.271 318 L HA 0.426 4.766 4.340 0.000 0.000 0.265 318 L C 1.431 178.290 176.870 -0.019 0.000 1.013 318 L CA -0.499 54.330 54.840 -0.018 0.000 0.820 318 L CB 1.645 43.693 42.059 -0.018 0.000 1.352 318 L HN 0.876 nan 8.230 nan 0.000 0.443 319 S N -0.933 114.758 115.700 -0.016 0.000 2.419 319 S HA -0.189 4.282 4.470 0.000 0.000 0.235 319 S C 1.595 176.185 174.600 -0.016 0.000 1.019 319 S CA 1.225 59.417 58.200 -0.014 0.000 0.982 319 S CB -0.958 62.236 63.200 -0.011 0.000 0.789 319 S HN 0.827 nan 8.310 nan 0.000 0.490 320 C N 0.082 119.372 119.300 -0.017 0.000 2.539 320 C HA 0.308 4.768 4.460 0.000 0.000 0.271 320 C C 1.377 176.353 174.990 -0.024 0.000 1.412 320 C CA -0.318 58.689 59.018 -0.018 0.000 1.729 320 C CB -1.249 26.481 27.740 -0.018 0.000 1.739 320 C HN 0.373 nan 8.230 nan 0.000 0.570 321 D N 0.914 121.297 120.400 -0.028 0.000 2.349 321 D HA -0.005 4.635 4.640 0.000 0.000 0.214 321 D C 1.993 178.267 176.300 -0.044 0.000 1.063 321 D CA 0.310 54.287 54.000 -0.038 0.000 0.847 321 D CB -0.173 40.604 40.800 -0.038 0.000 0.933 321 D HN 0.737 nan 8.370 nan 0.000 0.513 322 E N 1.360 121.539 120.200 -0.035 0.000 2.038 322 E HA -0.208 4.143 4.350 0.000 0.000 0.195 322 E C 1.925 178.496 176.600 -0.049 0.000 1.000 322 E CA 1.268 57.647 56.400 -0.035 0.000 0.803 322 E CB 0.169 29.856 29.700 -0.022 0.000 0.750 322 E HN 0.127 nan 8.360 nan 0.000 0.448 323 A N 1.246 124.038 122.820 -0.047 0.000 1.877 323 A HA -0.084 4.236 4.320 0.000 0.000 0.216 323 A C 2.452 179.963 177.584 -0.123 0.000 1.186 323 A CA 1.952 53.949 52.037 -0.068 0.000 0.620 323 A CB -0.944 18.035 19.000 -0.036 0.000 0.822 323 A HN 0.447 nan 8.150 nan 0.000 0.443 324 A N -0.532 122.222 122.820 -0.110 0.000 1.917 324 A HA -0.078 4.242 4.320 0.000 0.000 0.219 324 A C 2.253 179.740 177.584 -0.161 0.000 1.182 324 A CA 1.998 53.950 52.037 -0.143 0.000 0.633 324 A CB -1.055 17.884 19.000 -0.101 0.000 0.819 324 A HN 0.421 nan 8.150 nan 0.000 0.448 325 V N 0.284 120.127 119.914 -0.118 0.000 2.295 325 V HA -0.258 3.863 4.120 0.000 0.000 0.246 325 V C 2.752 178.770 176.094 -0.128 0.000 1.049 325 V CA 2.102 64.338 62.300 -0.107 0.000 1.024 325 V CB -0.792 30.987 31.823 -0.072 0.000 0.648 325 V HN 0.487 nan 8.190 nan 0.000 0.447 326 R N -0.153 120.268 120.500 -0.133 0.000 2.091 326 R HA -0.119 4.222 4.340 0.000 0.000 0.238 326 R C 2.229 178.377 176.300 -0.254 0.000 1.136 326 R CA 1.371 57.385 56.100 -0.145 0.000 0.959 326 R CB -1.181 29.052 30.300 -0.111 0.000 0.856 326 R HN 0.458 nan 8.270 nan 0.000 0.437 327 V N 0.634 120.306 119.914 -0.402 0.000 2.343 327 V HA -0.208 3.913 4.120 0.000 0.000 0.247 327 V C 2.569 178.378 176.094 -0.474 0.000 1.051 327 V CA 1.984 63.829 62.300 -0.758 0.000 1.036 327 V CB -0.585 30.640 31.823 -0.996 0.000 0.654 327 V HN 0.340 nan 8.190 nan 0.000 0.451 328 S N -0.531 114.992 115.700 -0.294 0.000 2.370 328 S HA -0.210 4.260 4.470 0.000 0.000 0.226 328 S C 2.163 176.692 174.600 -0.117 0.000 1.033 328 S CA 1.515 59.608 58.200 -0.178 0.000 1.011 328 S CB -0.216 62.900 63.200 -0.139 0.000 0.852 328 S HN 0.523 nan 8.310 nan 0.000 0.457 329 R N 0.657 121.089 120.500 -0.114 0.000 2.115 329 R HA 0.028 4.368 4.340 0.000 0.000 0.226 329 R C 2.225 178.506 176.300 -0.032 0.000 1.100 329 R CA 1.083 57.147 56.100 -0.060 0.000 0.980 329 R CB -0.372 29.896 30.300 -0.053 0.000 0.875 329 R HN 0.582 nan 8.270 nan 0.000 0.445 330 E N 0.804 120.969 120.200 -0.058 0.000 2.072 330 E HA -0.121 4.229 4.350 0.000 0.000 0.191 330 E C 2.129 178.794 176.600 0.109 0.000 0.985 330 E CA 0.892 57.314 56.400 0.037 0.000 0.801 330 E CB -0.093 29.642 29.700 0.058 0.000 0.750 330 E HN 0.318 nan 8.360 nan 0.000 0.452 331 I N 1.379 121.999 120.570 0.083 0.000 2.179 331 I HA -0.272 3.898 4.170 0.000 0.000 0.242 331 I C 2.738 178.924 176.117 0.116 0.000 1.088 331 I CA 1.244 62.642 61.300 0.164 0.000 1.357 331 I CB -0.292 37.804 38.000 0.160 0.000 1.051 331 I HN 0.133 nan 8.210 nan 0.000 0.409 332 E N 1.628 121.862 120.200 0.057 0.000 2.110 332 E HA -0.293 4.058 4.350 0.000 0.000 0.193 332 E C 2.197 178.829 176.600 0.052 0.000 0.988 332 E CA 1.316 57.742 56.400 0.043 0.000 0.804 332 E CB 0.015 29.721 29.700 0.011 0.000 0.745 332 E HN 0.351 nan 8.360 nan 0.000 0.458 333 K N 0.316 120.749 120.400 0.056 0.000 2.057 333 K HA -0.119 4.201 4.320 0.000 0.000 0.207 333 K C 2.281 178.926 176.600 0.076 0.000 1.049 333 K CA 1.160 57.482 56.287 0.059 0.000 0.931 333 K CB -0.047 32.490 32.500 0.062 0.000 0.714 333 K HN 0.184 nan 8.250 nan 0.000 0.440 334 L N 0.685 121.970 121.223 0.102 0.000 2.046 334 L HA -0.184 4.156 4.340 0.000 0.000 0.208 334 L C 2.218 179.147 176.870 0.098 0.000 1.077 334 L CA 1.399 56.304 54.840 0.110 0.000 0.747 334 L CB -0.364 41.781 42.059 0.144 0.000 0.896 334 L HN 0.258 nan 8.230 nan 0.000 0.432 335 E N -0.194 120.067 120.200 0.101 0.000 2.077 335 E HA -0.269 4.081 4.350 0.000 0.000 0.193 335 E C 2.258 178.893 176.600 0.059 0.000 0.989 335 E CA 1.236 57.686 56.400 0.084 0.000 0.800 335 E CB -0.096 29.650 29.700 0.077 0.000 0.746 335 E HN 0.538 nan 8.360 nan 0.000 0.452 336 Q N 0.387 120.218 119.800 0.051 0.000 2.084 336 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 336 Q C 2.364 178.389 176.000 0.041 0.000 0.978 336 Q CA 0.800 56.626 55.803 0.038 0.000 0.844 336 Q CB -0.073 28.684 28.738 0.032 0.000 0.898 336 Q HN 0.275 nan 8.270 nan 0.000 0.426 337 L N 0.881 122.134 121.223 0.049 0.000 2.043 337 L HA -0.257 4.083 4.340 0.000 0.000 0.212 337 L C 2.051 178.951 176.870 0.050 0.000 1.075 337 L CA 1.772 56.643 54.840 0.050 0.000 0.752 337 L CB -0.400 41.695 42.059 0.060 0.000 0.891 337 L HN 0.395 nan 8.230 nan 0.000 0.432 338 E N -0.550 119.683 120.200 0.055 0.000 2.158 338 E HA -0.060 4.290 4.350 0.000 0.000 0.191 338 E C 1.352 177.978 176.600 0.044 0.000 0.982 338 E CA 0.543 56.976 56.400 0.054 0.000 0.823 338 E CB -0.002 29.735 29.700 0.062 0.000 0.766 338 E HN 0.425 nan 8.360 nan 0.000 0.468 339 A N 1.786 124.628 122.820 0.037 0.000 2.855 339 A HA 0.197 4.518 4.320 0.000 0.000 0.246 339 A C 0.750 178.350 177.584 0.026 0.000 1.871 339 A CA 0.424 52.478 52.037 0.027 0.000 1.569 339 A CB -1.292 17.721 19.000 0.021 0.000 0.836 339 A HN 0.269 nan 8.150 nan 0.000 0.625 340 A N 0.000 122.838 122.820 0.030 0.000 2.254 340 A HA 0.000 4.320 4.320 0.000 0.000 0.244 340 A CA 0.000 52.053 52.037 0.027 0.000 0.836 340 A CB 0.000 19.019 19.000 0.032 0.000 0.831 340 A HN 0.000 nan 8.150 nan 0.000 0.486