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 3gob_1_B 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 VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR L 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 0.000 177.279 177.584 -0.509 0.000 1.274 2 A CA 0.000 51.820 52.037 -0.361 0.000 0.836 2 A CB 0.000 18.681 19.000 -0.532 0.000 0.831 3 T N 0.018 114.296 114.554 -0.460 0.000 2.775 3 T HA 0.576 4.926 4.350 -0.001 0.000 0.281 3 T C -0.454 174.029 174.700 -0.361 0.000 0.908 3 T CA 0.475 62.396 62.100 -0.298 0.000 1.123 3 T CB -1.250 67.532 68.868 -0.144 0.000 0.879 3 T HN 0.434 nan 8.240 nan 0.000 0.547 4 F N 1.054 121.030 119.950 0.043 0.000 2.603 4 F HA 0.536 5.062 4.527 -0.001 0.000 0.317 4 F C -0.176 175.653 175.800 0.048 0.000 1.066 4 F CA -1.720 56.299 58.000 0.031 0.000 0.941 4 F CB 2.220 41.173 39.000 -0.079 0.000 1.291 4 F HN 0.135 nan 8.300 nan 0.000 0.472 5 V N 3.390 123.493 119.914 0.316 0.000 2.304 5 V HA 0.240 4.359 4.120 -0.001 0.000 0.262 5 V C 0.798 176.984 176.094 0.153 0.000 1.061 5 V CA -0.254 62.173 62.300 0.213 0.000 0.872 5 V CB 0.606 32.575 31.823 0.243 0.000 1.077 5 V HN 0.745 nan 8.190 nan 0.000 0.480 6 R N 2.092 122.621 120.500 0.048 0.000 2.148 6 R HA 0.034 4.373 4.340 -0.001 0.000 0.223 6 R C 0.345 176.444 176.300 -0.336 0.000 1.088 6 R CA 0.558 56.608 56.100 -0.083 0.000 0.985 6 R CB 0.084 30.358 30.300 -0.043 0.000 0.880 6 R HN 0.556 nan 8.270 nan 0.000 0.451 7 N N 1.285 119.790 118.700 -0.325 0.000 3.124 7 N HA 0.243 4.982 4.740 -0.001 0.000 0.284 7 N C -0.911 174.015 175.510 -0.974 0.000 1.209 7 N CA 0.219 52.875 53.050 -0.657 0.000 1.149 7 N CB 1.188 39.648 38.487 -0.044 0.000 1.434 7 N HN 0.201 nan 8.380 nan 0.000 0.529 8 A N 0.395 122.312 122.820 -1.506 0.000 2.567 8 A HA 0.490 4.809 4.320 -0.001 0.000 0.291 8 A C -1.834 175.316 177.584 -0.723 0.000 1.048 8 A CA -0.919 50.579 52.037 -0.899 0.000 0.661 8 A CB 0.628 19.370 19.000 -0.429 0.000 1.288 8 A HN 0.325 nan 8.150 nan 0.000 0.424 9 W N 0.256 121.459 121.300 -0.162 0.000 2.316 9 W HA 0.641 5.300 4.660 -0.001 0.000 0.311 9 W C -0.694 175.872 176.519 0.079 0.000 1.217 9 W CA 0.600 58.021 57.345 0.127 0.000 1.199 9 W CB 0.789 30.315 29.460 0.110 0.000 1.202 9 W HN 0.575 nan 8.180 nan 0.000 0.528 10 Y N 0.997 121.634 120.300 0.561 0.000 2.499 10 Y HA 0.475 5.025 4.550 -0.001 0.000 0.347 10 Y C -0.073 175.882 175.900 0.092 0.000 0.987 10 Y CA -1.479 56.810 58.100 0.315 0.000 1.044 10 Y CB 1.238 39.738 38.460 0.066 0.000 1.245 10 Y HN -0.065 nan 8.280 nan 0.000 0.461 11 V N 2.803 122.585 119.914 -0.219 0.000 2.455 11 V HA 0.260 4.379 4.120 -0.001 0.000 0.273 11 V C 0.591 176.397 176.094 -0.480 0.000 1.045 11 V CA 0.445 62.293 62.300 -0.754 0.000 0.976 11 V CB 0.756 31.836 31.823 -1.239 0.000 0.993 11 V HN 1.045 nan 8.190 nan 0.000 0.475 12 A N 4.134 126.710 122.820 -0.407 0.000 2.197 12 A HA 0.804 5.123 4.320 -0.001 0.000 0.210 12 A C 0.831 178.237 177.584 -0.298 0.000 1.180 12 A CA 0.755 52.642 52.037 -0.249 0.000 0.846 12 A CB 0.231 19.136 19.000 -0.159 0.000 0.884 12 A HN 1.301 nan 8.150 nan 0.000 0.487 13 A N -1.416 121.088 122.820 -0.528 0.000 2.544 13 A HA 0.576 4.895 4.320 -0.001 0.000 0.291 13 A C -1.502 175.813 177.584 -0.449 0.000 1.055 13 A CA -0.603 51.215 52.037 -0.364 0.000 0.651 13 A CB 0.009 18.886 19.000 -0.206 0.000 1.296 13 A HN 0.239 nan 8.150 nan 0.000 0.431 14 L N 0.745 121.830 121.223 -0.230 0.000 2.325 14 L HA 0.382 4.722 4.340 -0.001 0.000 0.279 14 L C -1.621 175.157 176.870 -0.153 0.000 1.054 14 L CA -2.026 52.692 54.840 -0.204 0.000 0.804 14 L CB 1.711 43.716 42.059 -0.091 0.000 1.200 14 L HN 0.513 nan 8.230 nan 0.000 0.436 15 P HA -0.241 nan 4.420 nan 0.000 0.216 15 P C 1.153 178.410 177.300 -0.071 0.000 1.154 15 P CA 1.220 64.262 63.100 -0.098 0.000 0.865 15 P CB 0.074 31.725 31.700 -0.082 0.000 0.789 16 E N 0.378 120.539 120.200 -0.065 0.000 2.333 16 E HA -0.214 4.135 4.350 -0.001 0.000 0.198 16 E C 1.338 177.910 176.600 -0.047 0.000 1.007 16 E CA 1.237 57.609 56.400 -0.047 0.000 0.845 16 E CB -0.875 28.800 29.700 -0.041 0.000 0.766 16 E HN 0.428 nan 8.360 nan 0.000 0.507 17 E N 0.587 120.749 120.200 -0.063 0.000 2.299 17 E HA 0.123 4.472 4.350 -0.001 0.000 0.193 17 E C 0.558 177.124 176.600 -0.056 0.000 0.998 17 E CA 0.082 56.441 56.400 -0.069 0.000 0.851 17 E CB 0.209 29.847 29.700 -0.103 0.000 0.795 17 E HN 0.255 nan 8.360 nan 0.000 0.492 18 L N 0.926 122.120 121.223 -0.049 0.000 2.343 18 L HA 0.323 4.663 4.340 -0.001 0.000 0.275 18 L C 0.398 177.267 176.870 -0.001 0.000 1.056 18 L CA -0.507 54.319 54.840 -0.023 0.000 0.804 18 L CB 1.405 43.443 42.059 -0.034 0.000 1.203 18 L HN 0.033 nan 8.230 nan 0.000 0.440 19 S N -0.022 115.697 115.700 0.030 0.000 2.815 19 S HA 0.229 4.698 4.470 -0.001 0.000 0.296 19 S C 0.240 174.892 174.600 0.085 0.000 1.224 19 S CA -0.871 57.353 58.200 0.039 0.000 0.938 19 S CB 1.250 64.463 63.200 0.020 0.000 1.285 19 S HN 0.596 nan 8.310 nan 0.000 0.549 20 E N 0.486 120.728 120.200 0.071 0.000 2.347 20 E HA 0.033 4.382 4.350 -0.001 0.000 0.196 20 E C 0.246 176.878 176.600 0.052 0.000 1.008 20 E CA 0.442 56.895 56.400 0.088 0.000 0.852 20 E CB 0.023 29.754 29.700 0.052 0.000 0.783 20 E HN 0.348 nan 8.360 nan 0.000 0.505 21 K N 2.349 122.770 120.400 0.036 0.000 2.284 21 K HA 0.172 4.491 4.320 -0.001 0.000 0.287 21 K C -2.623 173.993 176.600 0.027 0.000 1.081 21 K CA -2.258 54.035 56.287 0.010 0.000 0.910 21 K CB 0.828 33.329 32.500 0.002 0.000 1.088 21 K HN -0.266 nan 8.250 nan 0.000 0.478 22 P HA -0.107 nan 4.420 nan 0.000 0.266 22 P C -1.161 176.153 177.300 0.024 0.000 1.193 22 P CA -0.252 62.873 63.100 0.041 0.000 0.770 22 P CB 0.426 32.105 31.700 -0.035 0.000 0.836 23 L N 2.953 124.196 121.223 0.033 0.000 2.313 23 L HA 0.675 5.014 4.340 -0.001 0.000 0.283 23 L C 0.044 176.901 176.870 -0.022 0.000 1.013 23 L CA -0.186 54.645 54.840 -0.016 0.000 0.816 23 L CB 0.999 43.031 42.059 -0.045 0.000 1.236 23 L HN 0.416 nan 8.230 nan 0.000 0.419 24 G N 4.399 113.178 108.800 -0.034 0.000 2.319 24 G HA2 0.601 4.561 3.960 -0.001 0.000 0.308 24 G HA3 0.601 4.561 3.960 -0.001 0.000 0.308 24 G C -0.866 174.001 174.900 -0.055 0.000 1.117 24 G CA -0.518 44.561 45.100 -0.035 0.000 0.903 24 G HN 0.761 nan 8.290 nan 0.000 0.436 25 R N 1.198 121.656 120.500 -0.069 0.000 2.651 25 R HA 0.533 4.872 4.340 -0.001 0.000 0.278 25 R C -0.767 175.499 176.300 -0.058 0.000 1.010 25 R CA -0.485 55.569 56.100 -0.077 0.000 0.896 25 R CB 1.670 31.866 30.300 -0.173 0.000 1.211 25 R HN 0.436 nan 8.270 nan 0.000 0.456 26 T N 4.925 119.497 114.554 0.029 0.000 2.767 26 T HA 0.488 4.837 4.350 -0.001 0.000 0.288 26 T C -0.453 174.275 174.700 0.047 0.000 0.963 26 T CA -0.315 61.792 62.100 0.013 0.000 1.019 26 T CB 0.526 69.411 68.868 0.028 0.000 0.923 26 T HN 0.234 nan 8.240 nan 0.000 0.468 27 I N 4.557 125.056 120.570 -0.120 0.000 2.466 27 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 27 I C 0.549 176.432 176.117 -0.390 0.000 1.026 27 I CA -0.924 60.243 61.300 -0.221 0.000 1.078 27 I CB 1.490 39.330 38.000 -0.268 0.000 1.249 27 I HN 0.740 nan 8.210 nan 0.000 0.429 28 L N 6.622 127.458 121.223 -0.646 0.000 3.762 28 L HA -0.265 4.074 4.340 -0.001 0.000 0.460 28 L C 0.053 176.675 176.870 -0.414 0.000 1.255 28 L CA 0.322 54.544 54.840 -1.030 0.000 0.783 28 L CB -1.622 39.898 42.059 -0.899 0.000 1.600 28 L HN 0.754 nan 8.230 nan 0.000 0.862 29 D N -1.443 118.834 120.400 -0.204 0.000 3.059 29 D HA -0.141 4.498 4.640 -0.001 0.000 0.220 29 D C 0.487 176.768 176.300 -0.032 0.000 1.169 29 D CA 1.822 55.819 54.000 -0.005 0.000 0.902 29 D CB -0.631 40.264 40.800 0.158 0.000 1.116 29 D HN 0.618 nan 8.370 nan 0.000 0.417 30 T N 1.633 116.125 114.554 -0.102 0.000 2.791 30 T HA 0.411 4.761 4.350 -0.001 0.000 0.288 30 T C -2.395 172.229 174.700 -0.126 0.000 0.999 30 T CA -1.182 60.861 62.100 -0.095 0.000 0.952 30 T CB 2.717 71.505 68.868 -0.134 0.000 0.938 30 T HN -0.088 nan 8.240 nan 0.000 0.444 31 P HA 0.347 nan 4.420 nan 0.000 0.282 31 P C -0.904 176.338 177.300 -0.098 0.000 1.262 31 P CA -0.372 62.686 63.100 -0.069 0.000 0.773 31 P CB 0.835 32.516 31.700 -0.032 0.000 0.879 32 L N 2.652 123.800 121.223 -0.125 0.000 2.333 32 L HA 0.739 5.078 4.340 -0.001 0.000 0.269 32 L C 0.353 177.195 176.870 -0.047 0.000 1.010 32 L CA -1.160 53.599 54.840 -0.136 0.000 0.818 32 L CB 2.142 44.052 42.059 -0.248 0.000 1.306 32 L HN 0.302 nan 8.230 nan 0.000 0.430 33 A N 3.810 126.640 122.820 0.017 0.000 2.277 33 A HA 0.734 5.053 4.320 -0.001 0.000 0.318 33 A C -0.812 176.867 177.584 0.159 0.000 1.339 33 A CA -0.374 51.711 52.037 0.081 0.000 0.875 33 A CB 0.251 19.312 19.000 0.101 0.000 1.158 33 A HN 0.602 nan 8.150 nan 0.000 0.514 34 L N 3.667 124.961 121.223 0.118 0.000 2.296 34 L HA 0.751 5.090 4.340 -0.001 0.000 0.286 34 L C -0.520 176.471 176.870 0.202 0.000 1.023 34 L CA -0.788 54.108 54.840 0.095 0.000 0.812 34 L CB 1.016 43.065 42.059 -0.017 0.000 1.223 34 L HN 0.828 nan 8.230 nan 0.000 0.421 35 Y N 0.781 121.082 120.300 0.001 0.000 2.624 35 Y HA 0.604 5.153 4.550 -0.001 0.000 0.334 35 Y C -1.148 174.761 175.900 0.014 0.000 1.155 35 Y CA -1.407 56.696 58.100 0.006 0.000 1.046 35 Y CB 1.401 39.873 38.460 0.021 0.000 1.316 35 Y HN 0.471 nan 8.280 nan 0.000 0.457 36 R N 2.724 123.280 120.500 0.094 0.000 2.255 36 R HA 0.378 4.717 4.340 -0.001 0.000 0.326 36 R C -0.864 175.500 176.300 0.106 0.000 0.986 36 R CA -0.399 55.707 56.100 0.009 0.000 0.847 36 R CB 1.109 31.419 30.300 0.017 0.000 1.111 36 R HN 0.948 nan 8.270 nan 0.000 0.452 37 Q N 4.703 124.528 119.800 0.042 0.000 2.471 37 Q HA 0.113 4.453 4.340 -0.001 0.000 0.223 37 Q C -1.476 174.570 176.000 0.076 0.000 1.045 37 Q CA -1.668 54.210 55.803 0.124 0.000 0.956 37 Q CB 0.609 29.400 28.738 0.088 0.000 1.249 37 Q HN 0.498 nan 8.270 nan 0.000 0.549 38 P HA -0.204 nan 4.420 nan 0.000 0.219 38 P C 0.220 177.532 177.300 0.021 0.000 1.146 38 P CA 1.487 64.606 63.100 0.033 0.000 0.808 38 P CB 0.082 31.789 31.700 0.013 0.000 0.779 39 D N -1.334 119.081 120.400 0.024 0.000 2.349 39 D HA 0.071 4.710 4.640 -0.001 0.000 0.224 39 D C 1.492 177.798 176.300 0.009 0.000 1.029 39 D CA 0.621 54.630 54.000 0.015 0.000 0.879 39 D CB -0.955 39.856 40.800 0.018 0.000 0.906 39 D HN 0.281 nan 8.370 nan 0.000 0.528 40 G N -0.685 108.121 108.800 0.010 0.000 2.176 40 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.253 40 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.253 40 G C 0.151 175.045 174.900 -0.010 0.000 0.979 40 G CA 0.201 45.302 45.100 0.001 0.000 0.641 40 G HN 0.395 nan 8.290 nan 0.000 0.530 41 V N 1.438 121.344 119.914 -0.013 0.000 2.498 41 V HA 0.507 4.627 4.120 -0.001 0.000 0.279 41 V C 1.138 177.188 176.094 -0.072 0.000 1.048 41 V CA -0.653 61.629 62.300 -0.029 0.000 0.967 41 V CB 1.722 33.535 31.823 -0.017 0.000 0.988 41 V HN 0.223 nan 8.190 nan 0.000 0.473 42 V N 4.442 124.307 119.914 -0.081 0.000 2.614 42 V HA 0.617 4.736 4.120 -0.001 0.000 0.291 42 V C 0.586 176.567 176.094 -0.189 0.000 1.049 42 V CA 0.093 62.310 62.300 -0.139 0.000 1.038 42 V CB 1.304 33.075 31.823 -0.087 0.000 0.980 42 V HN 1.060 nan 8.190 nan 0.000 0.481 43 A N 4.090 126.677 122.820 -0.387 0.000 2.374 43 A HA 0.945 5.265 4.320 -0.001 0.000 0.317 43 A C -0.342 177.095 177.584 -0.245 0.000 1.094 43 A CA -0.366 51.450 52.037 -0.368 0.000 0.765 43 A CB 1.822 20.430 19.000 -0.654 0.000 1.268 43 A HN 1.367 nan 8.150 nan 0.000 0.438 44 A N 2.089 124.898 122.820 -0.019 0.000 2.457 44 A HA 0.650 4.969 4.320 -0.001 0.000 0.283 44 A C -0.898 176.833 177.584 0.244 0.000 1.166 44 A CA -0.251 51.840 52.037 0.090 0.000 0.740 44 A CB 0.202 19.263 19.000 0.101 0.000 1.181 44 A HN 0.757 nan 8.150 nan 0.000 0.446 45 L N 1.861 123.227 121.223 0.237 0.000 2.330 45 L HA 0.554 4.893 4.340 -0.001 0.000 0.271 45 L C -0.181 176.843 176.870 0.256 0.000 1.013 45 L CA -1.250 53.750 54.840 0.267 0.000 0.816 45 L CB 1.659 43.822 42.059 0.174 0.000 1.287 45 L HN 0.659 nan 8.230 nan 0.000 0.435 46 L N 1.417 122.839 121.223 0.332 0.000 2.513 46 L HA 0.034 4.374 4.340 -0.001 0.000 0.272 46 L C 0.480 177.401 176.870 0.086 0.000 1.187 46 L CA 0.437 55.441 54.840 0.275 0.000 0.895 46 L CB 0.100 42.311 42.059 0.253 0.000 1.147 46 L HN 0.492 nan 8.230 nan 0.000 0.483 47 D N 5.830 126.256 120.400 0.043 0.000 2.982 47 D HA 0.183 4.822 4.640 -0.001 0.000 0.238 47 D C -0.644 175.670 176.300 0.022 0.000 1.168 47 D CA 0.439 54.449 54.000 0.018 0.000 0.947 47 D CB -0.646 40.155 40.800 0.002 0.000 1.147 47 D HN 0.445 nan 8.370 nan 0.000 0.450 48 I N 0.854 121.440 120.570 0.026 0.000 2.560 48 I HA 0.085 4.254 4.170 -0.001 0.000 0.283 48 I C -0.263 175.913 176.117 0.098 0.000 1.115 48 I CA -0.949 60.391 61.300 0.068 0.000 1.066 48 I CB 1.663 39.670 38.000 0.013 0.000 1.221 48 I HN -0.004 nan 8.210 nan 0.000 0.450 49 C N 8.151 127.546 119.300 0.158 0.000 2.634 49 C HA 0.161 4.621 4.460 -0.001 0.000 0.418 49 C C -0.815 174.354 174.990 0.298 0.000 1.373 49 C CA -0.803 58.317 59.018 0.170 0.000 1.756 49 C CB 0.473 28.374 27.740 0.269 0.000 2.589 49 C HN 0.613 nan 8.230 nan 0.000 0.602 50 P HA -0.132 nan 4.420 nan 0.000 0.219 50 P C 1.282 178.743 177.300 0.267 0.000 1.146 50 P CA 1.441 64.717 63.100 0.292 0.000 0.808 50 P CB -0.227 31.627 31.700 0.258 0.000 0.779 51 H N 0.015 119.159 119.070 0.123 0.000 2.265 51 H HA 0.115 4.671 4.556 -0.001 0.000 0.305 51 H C 1.003 176.190 175.328 -0.235 0.000 1.054 51 H CA 1.111 57.142 56.048 -0.029 0.000 1.296 51 H CB 0.287 30.047 29.762 -0.003 0.000 1.395 51 H HN -0.110 nan 8.280 nan 0.000 0.502 52 R N -0.871 119.367 120.500 -0.436 0.000 2.600 52 R HA 0.116 4.455 4.340 -0.001 0.000 0.392 52 R C -0.523 175.566 176.300 -0.352 0.000 1.032 52 R CA 0.073 55.764 56.100 -0.682 0.000 1.139 52 R CB 0.654 30.600 30.300 -0.590 0.000 1.400 52 R HN 0.454 nan 8.270 nan 0.000 0.566 53 F N -1.132 118.870 119.950 0.087 0.000 2.884 53 F HA -0.289 4.238 4.527 -0.001 0.000 0.294 53 F C 0.731 176.586 175.800 0.092 0.000 0.723 53 F CA -0.032 58.016 58.000 0.080 0.000 1.294 53 F CB -1.738 37.292 39.000 0.051 0.000 1.551 53 F HN 0.158 nan 8.300 nan 0.000 0.363 54 A N 1.353 124.350 122.820 0.295 0.000 2.406 54 A HA 0.444 4.764 4.320 -0.001 0.000 0.243 54 A C -1.802 175.864 177.584 0.137 0.000 1.082 54 A CA -0.811 51.340 52.037 0.190 0.000 0.786 54 A CB -0.074 19.057 19.000 0.218 0.000 1.029 54 A HN 0.044 nan 8.150 nan 0.000 0.495 55 P HA 0.163 nan 4.420 nan 0.000 0.281 55 P C 0.436 177.761 177.300 0.042 0.000 1.286 55 P CA -0.033 63.094 63.100 0.044 0.000 0.772 55 P CB 0.673 32.382 31.700 0.016 0.000 0.862 56 L N 2.838 124.081 121.223 0.034 0.000 2.275 56 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 56 L C 2.454 179.323 176.870 -0.002 0.000 1.119 56 L CA 1.699 56.553 54.840 0.024 0.000 0.790 56 L CB -0.819 41.224 42.059 -0.026 0.000 0.919 56 L HN 0.397 nan 8.230 nan 0.000 0.443 57 S N -1.689 114.010 115.700 -0.001 0.000 2.507 57 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 57 S C 1.193 175.783 174.600 -0.017 0.000 0.988 57 S CA 0.917 59.111 58.200 -0.010 0.000 0.944 57 S CB -0.250 62.948 63.200 -0.003 0.000 0.762 57 S HN 0.364 nan 8.310 nan 0.000 0.526 58 D N 1.543 121.937 120.400 -0.009 0.000 2.339 58 D HA 0.304 4.943 4.640 -0.001 0.000 0.217 58 D C 0.992 177.287 176.300 -0.009 0.000 1.050 58 D CA 0.273 54.266 54.000 -0.013 0.000 0.856 58 D CB 0.197 40.988 40.800 -0.016 0.000 0.922 58 D HN 0.530 nan 8.370 nan 0.000 0.518 59 G N 0.482 109.278 108.800 -0.007 0.000 2.532 59 G HA2 0.633 4.592 3.960 -0.001 0.000 0.291 59 G HA3 0.633 4.592 3.960 -0.001 0.000 0.291 59 G C 0.067 174.950 174.900 -0.028 0.000 1.349 59 G CA -0.568 44.532 45.100 -0.000 0.000 1.038 59 G HN 0.169 nan 8.290 nan 0.000 0.518 60 I N -2.986 117.572 120.570 -0.020 0.000 3.002 60 I HA 0.640 4.809 4.170 -0.001 0.000 0.310 60 I C -1.195 174.898 176.117 -0.041 0.000 1.087 60 I CA -1.271 60.008 61.300 -0.035 0.000 1.017 60 I CB 2.005 39.998 38.000 -0.013 0.000 1.226 60 I HN 0.169 nan 8.210 nan 0.000 0.443 61 L N 3.375 124.568 121.223 -0.049 0.000 2.349 61 L HA 0.431 4.771 4.340 -0.001 0.000 0.275 61 L C -0.224 176.639 176.870 -0.011 0.000 1.115 61 L CA -0.023 54.795 54.840 -0.036 0.000 0.820 61 L CB 1.352 43.397 42.059 -0.024 0.000 1.135 61 L HN 0.397 nan 8.230 nan 0.000 0.445 62 V N 4.516 124.432 119.914 0.004 0.000 2.419 62 V HA 0.365 4.484 4.120 -0.001 0.000 0.287 62 V C -0.150 175.895 176.094 -0.081 0.000 1.017 62 V CA -0.850 61.447 62.300 -0.004 0.000 0.844 62 V CB 1.160 33.012 31.823 0.048 0.000 1.011 62 V HN 0.847 nan 8.190 nan 0.000 0.429 63 N N 4.104 122.726 118.700 -0.130 0.000 2.740 63 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 63 N C 1.194 176.422 175.510 -0.471 0.000 1.062 63 N CA 1.358 54.260 53.050 -0.248 0.000 0.704 63 N CB -0.953 37.389 38.487 -0.242 0.000 0.968 63 N HN 1.513 nan 8.380 nan 0.000 0.547 64 G N -1.172 107.479 108.800 -0.247 0.000 2.184 64 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.264 64 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.264 64 G C -0.174 174.696 174.900 -0.050 0.000 0.975 64 G CA 0.904 45.910 45.100 -0.156 0.000 0.642 64 G HN 0.796 nan 8.290 nan 0.000 0.536 65 H N -1.061 118.058 119.070 0.081 0.000 2.469 65 H HA 0.557 5.112 4.556 -0.001 0.000 0.342 65 H C -0.089 175.270 175.328 0.052 0.000 1.115 65 H CA -1.255 54.853 56.048 0.099 0.000 1.204 65 H CB 2.007 31.815 29.762 0.077 0.000 1.492 65 H HN 0.156 nan 8.280 nan 0.000 0.499 66 L N 3.147 124.469 121.223 0.165 0.000 2.418 66 L HA 0.062 4.401 4.340 -0.001 0.000 0.274 66 L C 0.040 177.015 176.870 0.175 0.000 1.135 66 L CA 0.265 55.099 54.840 -0.010 0.000 0.870 66 L CB 0.518 42.450 42.059 -0.212 0.000 1.154 66 L HN 0.662 nan 8.230 nan 0.000 0.462 67 Q N 5.247 125.115 119.800 0.114 0.000 2.290 67 Q HA 0.227 4.566 4.340 -0.001 0.000 0.259 67 Q C -0.749 175.352 176.000 0.169 0.000 0.941 67 Q CA -0.698 55.194 55.803 0.149 0.000 0.912 67 Q CB 1.241 30.038 28.738 0.098 0.000 1.244 67 Q HN 0.870 nan 8.270 nan 0.000 0.441 68 C N 7.124 126.580 119.300 0.260 0.000 2.634 68 C HA 0.210 4.669 4.460 -0.001 0.000 0.418 68 C C -0.894 174.205 174.990 0.182 0.000 1.373 68 C CA -1.352 57.819 59.018 0.255 0.000 1.756 68 C CB 0.194 28.156 27.740 0.370 0.000 2.589 68 C HN 0.777 nan 8.230 nan 0.000 0.602 69 P HA -0.110 nan 4.420 nan 0.000 0.230 69 P C 1.006 178.376 177.300 0.117 0.000 1.158 69 P CA 1.449 64.603 63.100 0.090 0.000 0.769 69 P CB -0.054 31.668 31.700 0.036 0.000 0.807 70 Y N 0.614 120.901 120.300 -0.021 0.000 2.159 70 Y HA -0.070 4.480 4.550 -0.001 0.000 0.285 70 Y C 1.470 177.172 175.900 -0.330 0.000 1.106 70 Y CA 0.933 58.911 58.100 -0.203 0.000 1.095 70 Y CB 0.090 38.442 38.460 -0.180 0.000 1.015 70 Y HN 0.021 nan 8.280 nan 0.000 0.491 71 H N -1.169 118.047 119.070 0.243 0.000 2.581 71 H HA 0.286 4.841 4.556 -0.001 0.000 0.275 71 H C 0.920 176.386 175.328 0.230 0.000 1.126 71 H CA 0.416 56.570 56.048 0.176 0.000 1.097 71 H CB 0.878 30.650 29.762 0.018 0.000 1.626 71 H HN 0.557 nan 8.280 nan 0.000 0.565 72 G N 0.997 109.928 108.800 0.219 0.000 2.155 72 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 72 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 72 G C 0.161 175.061 174.900 0.000 0.000 0.983 72 G CA -0.030 45.128 45.100 0.097 0.000 0.676 72 G HN 0.324 nan 8.290 nan 0.000 0.528 73 L N 0.229 121.474 121.223 0.036 0.000 2.485 73 L HA 0.350 4.690 4.340 -0.001 0.000 0.275 73 L C 0.740 177.446 176.870 -0.272 0.000 1.207 73 L CA 0.401 55.128 54.840 -0.188 0.000 0.855 73 L CB 0.453 42.423 42.059 -0.147 0.000 1.114 73 L HN 0.288 nan 8.230 nan 0.000 0.485 74 E N 2.533 122.449 120.200 -0.473 0.000 2.199 74 E HA 0.547 4.896 4.350 -0.001 0.000 0.269 74 E C -1.476 174.765 176.600 -0.599 0.000 0.899 74 E CA -0.536 55.692 56.400 -0.287 0.000 0.772 74 E CB 1.951 31.654 29.700 0.004 0.000 1.155 74 E HN 0.204 nan 8.360 nan 0.000 0.408 75 F N 1.063 121.050 119.950 0.061 0.000 2.577 75 F HA 0.264 4.790 4.527 -0.001 0.000 0.318 75 F C 0.267 176.117 175.800 0.083 0.000 1.065 75 F CA -1.140 56.891 58.000 0.051 0.000 0.929 75 F CB 1.291 40.348 39.000 0.095 0.000 1.237 75 F HN 0.383 nan 8.300 nan 0.000 0.468 76 D N -0.185 120.348 120.400 0.222 0.000 2.478 76 D HA 0.362 5.001 4.640 -0.001 0.000 0.263 76 D C 1.329 177.796 176.300 0.278 0.000 1.153 76 D CA -0.634 53.500 54.000 0.224 0.000 1.038 76 D CB 0.589 41.450 40.800 0.103 0.000 1.120 76 D HN 0.617 nan 8.370 nan 0.000 0.564 77 G N -1.206 107.734 108.800 0.234 0.000 2.479 77 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.220 77 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.220 77 G C 1.202 176.173 174.900 0.118 0.000 1.115 77 G CA 0.504 45.694 45.100 0.151 0.000 0.757 77 G HN 0.639 nan 8.290 nan 0.000 0.560 78 G N -0.943 107.927 108.800 0.118 0.000 3.042 78 G HA2 0.392 4.351 3.960 -0.001 0.000 0.212 78 G HA3 0.392 4.351 3.960 -0.001 0.000 0.212 78 G C 1.221 176.182 174.900 0.103 0.000 1.166 78 G CA 0.433 45.587 45.100 0.089 0.000 0.767 78 G HN 1.302 nan 8.290 nan 0.000 0.546 79 G N -0.697 108.198 108.800 0.158 0.000 2.176 79 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.253 79 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.253 79 G C 0.370 175.424 174.900 0.255 0.000 0.979 79 G CA 0.404 45.611 45.100 0.178 0.000 0.641 79 G HN 0.783 nan 8.290 nan 0.000 0.530 80 Q N 0.289 120.203 119.800 0.191 0.000 2.313 80 Q HA 0.406 4.745 4.340 -0.001 0.000 0.266 80 Q C 0.744 176.831 176.000 0.146 0.000 0.989 80 Q CA -0.182 55.708 55.803 0.146 0.000 0.890 80 Q CB 0.543 29.320 28.738 0.065 0.000 1.200 80 Q HN 0.580 nan 8.270 nan 0.000 0.396 81 C N 5.575 124.925 119.300 0.083 0.000 2.555 81 C HA 0.257 4.717 4.460 -0.001 0.000 0.385 81 C C 1.398 176.281 174.990 -0.180 0.000 1.296 81 C CA -0.211 58.690 59.018 -0.196 0.000 1.757 81 C CB -1.016 26.606 27.740 -0.197 0.000 2.445 81 C HN 0.800 nan 8.230 nan 0.000 0.571 82 V N 3.337 123.101 119.914 -0.250 0.000 3.621 82 V HA 0.362 4.481 4.120 -0.001 0.000 0.285 82 V C 0.606 176.644 176.094 -0.093 0.000 1.346 82 V CA 0.540 62.718 62.300 -0.204 0.000 1.104 82 V CB -1.165 30.421 31.823 -0.395 0.000 0.913 82 V HN 0.951 nan 8.190 nan 0.000 0.432 83 H N 0.982 119.898 119.070 -0.258 0.000 3.137 83 H HA 0.417 4.972 4.556 -0.001 0.000 0.336 83 H C -1.879 173.325 175.328 -0.207 0.000 1.055 83 H CA -0.458 55.477 56.048 -0.188 0.000 1.349 83 H CB 1.795 31.476 29.762 -0.135 0.000 1.939 83 H HN 0.311 nan 8.280 nan 0.000 0.487 84 N N 6.544 124.985 118.700 -0.431 0.000 2.573 84 N HA 0.191 4.930 4.740 -0.001 0.000 0.262 84 N C -2.240 172.924 175.510 -0.576 0.000 1.029 84 N CA -2.230 50.549 53.050 -0.451 0.000 0.882 84 N CB 1.939 40.298 38.487 -0.214 0.000 1.204 84 N HN 0.384 nan 8.380 nan 0.000 0.519 85 P HA 0.015 nan 4.420 nan 0.000 0.242 85 P C -0.642 176.302 177.300 -0.594 0.000 1.197 85 P CA 0.575 63.271 63.100 -0.673 0.000 0.765 85 P CB 0.011 31.304 31.700 -0.678 0.000 0.936 86 H N -0.321 118.643 119.070 -0.177 0.000 2.499 86 H HA 0.413 4.968 4.556 -0.001 0.000 0.340 86 H C 1.503 176.768 175.328 -0.105 0.000 1.148 86 H CA 0.307 56.276 56.048 -0.132 0.000 1.215 86 H CB 1.307 30.965 29.762 -0.172 0.000 1.529 86 H HN 0.086 nan 8.280 nan 0.000 0.510 87 G N 2.607 111.434 108.800 0.045 0.000 2.596 87 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.295 87 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.295 87 G C 0.944 175.838 174.900 -0.010 0.000 1.240 87 G CA 0.538 45.642 45.100 0.006 0.000 0.985 87 G HN 0.811 nan 8.290 nan 0.000 0.555 88 N N 2.718 121.410 118.700 -0.014 0.000 2.449 88 N HA 0.244 4.983 4.740 -0.001 0.000 0.191 88 N C 1.646 177.146 175.510 -0.018 0.000 1.161 88 N CA 1.544 54.585 53.050 -0.014 0.000 0.863 88 N CB -0.207 38.273 38.487 -0.013 0.000 0.980 88 N HN 2.405 nan 8.380 nan 0.000 0.458 89 G N -0.271 108.511 108.800 -0.030 0.000 2.179 89 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.257 89 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.257 89 G C 0.297 175.174 174.900 -0.037 0.000 1.010 89 G CA 0.276 45.350 45.100 -0.043 0.000 0.736 89 G HN 0.845 nan 8.290 nan 0.000 0.513 90 A N -0.254 122.545 122.820 -0.035 0.000 2.462 90 A HA 0.650 4.969 4.320 -0.001 0.000 0.243 90 A C 0.923 178.482 177.584 -0.042 0.000 1.076 90 A CA 0.299 52.318 52.037 -0.031 0.000 0.773 90 A CB 0.255 19.239 19.000 -0.026 0.000 1.010 90 A HN 0.574 nan 8.150 nan 0.000 0.493 91 R N 2.600 123.080 120.500 -0.034 0.000 2.564 91 R HA 0.273 4.613 4.340 -0.001 0.000 0.282 91 R C -2.567 173.723 176.300 -0.017 0.000 1.573 91 R CA -1.287 54.790 56.100 -0.037 0.000 1.588 91 R CB 0.753 31.026 30.300 -0.046 0.000 1.154 91 R HN 0.662 nan 8.270 nan 0.000 0.606 92 P HA 0.063 nan 4.420 nan 0.000 0.272 92 P C 0.547 177.858 177.300 0.019 0.000 1.230 92 P CA -0.126 62.976 63.100 0.003 0.000 0.788 92 P CB 1.077 32.779 31.700 0.003 0.000 0.949 93 A N 2.158 124.992 122.820 0.023 0.000 2.032 93 A HA -0.192 4.127 4.320 -0.001 0.000 0.221 93 A C 2.153 179.768 177.584 0.052 0.000 1.165 93 A CA 2.126 54.184 52.037 0.035 0.000 0.645 93 A CB -1.581 17.435 19.000 0.027 0.000 0.807 93 A HN 0.697 nan 8.150 nan 0.000 0.453 94 S N -0.294 115.436 115.700 0.050 0.000 2.500 94 S HA -0.010 4.459 4.470 -0.001 0.000 0.239 94 S C 1.420 176.079 174.600 0.099 0.000 0.989 94 S CA 1.242 59.483 58.200 0.067 0.000 0.951 94 S CB -0.533 62.700 63.200 0.055 0.000 0.759 94 S HN 0.506 nan 8.310 nan 0.000 0.523 95 L N 0.784 122.068 121.223 0.101 0.000 2.567 95 L HA 0.206 4.545 4.340 -0.001 0.000 0.225 95 L C 0.249 177.283 176.870 0.273 0.000 1.119 95 L CA -0.197 54.738 54.840 0.158 0.000 0.871 95 L CB -0.494 41.611 42.059 0.077 0.000 1.036 95 L HN 0.247 nan 8.230 nan 0.000 0.459 96 N N 0.641 119.462 118.700 0.201 0.000 2.525 96 N HA 0.130 4.870 4.740 -0.001 0.000 0.271 96 N C -0.425 175.200 175.510 0.191 0.000 1.194 96 N CA 0.076 53.267 53.050 0.236 0.000 0.964 96 N CB 2.573 41.140 38.487 0.134 0.000 1.126 96 N HN -0.187 nan 8.380 nan 0.000 0.452 97 V N 1.486 121.486 119.914 0.143 0.000 2.630 97 V HA 0.294 4.413 4.120 -0.001 0.000 0.305 97 V C 0.397 176.485 176.094 -0.009 0.000 1.046 97 V CA -0.998 61.289 62.300 -0.022 0.000 0.934 97 V CB 1.545 33.176 31.823 -0.320 0.000 1.003 97 V HN 0.661 nan 8.190 nan 0.000 0.451 98 R N 3.469 123.950 120.500 -0.031 0.000 2.522 98 R HA 0.249 4.589 4.340 -0.001 0.000 0.284 98 R C -0.218 176.023 176.300 -0.098 0.000 1.032 98 R CA 0.433 56.467 56.100 -0.109 0.000 1.049 98 R CB 0.470 30.661 30.300 -0.182 0.000 0.956 98 R HN 0.787 nan 8.270 nan 0.000 0.422 99 S N 3.628 119.237 115.700 -0.151 0.000 2.503 99 S HA 0.552 5.021 4.470 -0.001 0.000 0.301 99 S C -1.231 173.269 174.600 -0.167 0.000 1.087 99 S CA -0.730 57.457 58.200 -0.022 0.000 1.042 99 S CB 0.595 63.816 63.200 0.035 0.000 1.043 99 S HN 0.424 nan 8.310 nan 0.000 0.489 100 F N 3.412 123.397 119.950 0.057 0.000 2.450 100 F HA 0.491 5.017 4.527 -0.001 0.000 0.332 100 F C -2.021 173.844 175.800 0.108 0.000 1.093 100 F CA -2.186 55.863 58.000 0.081 0.000 1.003 100 F CB 0.840 39.888 39.000 0.080 0.000 1.151 100 F HN 0.368 nan 8.300 nan 0.000 0.474 101 P HA 0.152 nan 4.420 nan 0.000 0.267 101 P C -1.073 176.482 177.300 0.425 0.000 1.205 101 P CA 0.050 63.308 63.100 0.265 0.000 0.765 101 P CB 0.980 32.771 31.700 0.151 0.000 0.828 102 V N 4.724 124.861 119.914 0.373 0.000 2.760 102 V HA 0.577 4.696 4.120 -0.001 0.000 0.309 102 V C -1.338 174.906 176.094 0.250 0.000 1.077 102 V CA -0.733 61.782 62.300 0.359 0.000 0.910 102 V CB 2.507 34.447 31.823 0.195 0.000 1.008 102 V HN 0.162 nan 8.190 nan 0.000 0.424 103 V N 5.656 125.697 119.914 0.213 0.000 2.569 103 V HA 0.485 4.604 4.120 -0.001 0.000 0.301 103 V C -0.359 175.790 176.094 0.092 0.000 1.044 103 V CA -0.556 61.773 62.300 0.050 0.000 0.874 103 V CB 1.792 33.497 31.823 -0.196 0.000 1.002 103 V HN 0.990 nan 8.190 nan 0.000 0.424 104 E N 5.577 125.802 120.200 0.042 0.000 2.115 104 E HA 0.628 4.977 4.350 -0.001 0.000 0.282 104 E C -0.392 176.233 176.600 0.042 0.000 0.987 104 E CA -0.543 55.877 56.400 0.033 0.000 0.797 104 E CB 0.912 30.608 29.700 -0.008 0.000 1.086 104 E HN 0.647 nan 8.360 nan 0.000 0.397 105 R N 3.826 124.390 120.500 0.106 0.000 2.604 105 R HA 0.141 4.480 4.340 -0.001 0.000 0.270 105 R C -1.160 175.222 176.300 0.138 0.000 1.052 105 R CA -0.367 55.788 56.100 0.091 0.000 0.902 105 R CB 1.008 31.333 30.300 0.043 0.000 1.233 105 R HN 0.582 nan 8.270 nan 0.000 0.455 106 D N 2.605 123.057 120.400 0.086 0.000 2.772 106 D HA -0.231 4.409 4.640 -0.001 0.000 0.233 106 D C 0.015 176.338 176.300 0.038 0.000 1.143 106 D CA 1.528 55.585 54.000 0.096 0.000 0.700 106 D CB -1.110 39.813 40.800 0.204 0.000 1.076 106 D HN 1.029 nan 8.370 nan 0.000 0.430 107 A N -1.213 121.604 122.820 -0.005 0.000 2.791 107 A HA -0.181 4.138 4.320 -0.001 0.000 0.292 107 A C 0.160 177.662 177.584 -0.137 0.000 1.487 107 A CA 1.401 53.404 52.037 -0.056 0.000 0.760 107 A CB -1.603 17.371 19.000 -0.043 0.000 1.031 107 A HN 0.511 nan 8.150 nan 0.000 0.503 108 L N -0.839 120.282 121.223 -0.168 0.000 2.434 108 L HA 0.609 4.948 4.340 -0.001 0.000 0.260 108 L C -0.386 176.265 176.870 -0.365 0.000 0.983 108 L CA -1.120 53.480 54.840 -0.398 0.000 0.820 108 L CB 1.930 43.618 42.059 -0.619 0.000 1.361 108 L HN 0.198 nan 8.230 nan 0.000 0.410 109 I N 1.245 121.526 120.570 -0.482 0.000 2.337 109 I HA 0.210 4.379 4.170 -0.001 0.000 0.285 109 I C -0.758 175.171 176.117 -0.314 0.000 1.041 109 I CA -0.452 60.677 61.300 -0.285 0.000 1.199 109 I CB 0.470 38.330 38.000 -0.233 0.000 1.370 109 I HN 0.480 nan 8.210 nan 0.000 0.470 110 W N 7.113 128.380 121.300 -0.055 0.000 2.376 110 W HA 0.606 5.265 4.660 -0.001 0.000 0.322 110 W C 0.158 176.867 176.519 0.317 0.000 1.160 110 W CA -0.240 57.157 57.345 0.088 0.000 1.218 110 W CB 1.183 30.643 29.460 -0.000 0.000 1.205 110 W HN 0.214 nan 8.180 nan 0.000 0.559 111 I N 2.479 123.456 120.570 0.677 0.000 2.686 111 I HA 0.245 4.414 4.170 -0.001 0.000 0.295 111 I C -1.081 175.330 176.117 0.491 0.000 1.114 111 I CA -1.124 60.505 61.300 0.547 0.000 1.038 111 I CB 2.349 40.480 38.000 0.218 0.000 1.238 111 I HN 0.418 nan 8.210 nan 0.000 0.420 112 W N 8.247 129.561 121.300 0.023 0.000 2.282 112 W HA 0.368 5.027 4.660 -0.001 0.000 0.322 112 W C -2.247 174.295 176.519 0.038 0.000 1.011 112 W CA -1.941 55.228 57.345 -0.292 0.000 1.392 112 W CB 1.694 30.636 29.460 -0.863 0.000 1.215 112 W HN 0.338 nan 8.180 nan 0.000 0.394 113 P HA 0.063 nan 4.420 nan 0.000 0.245 113 P C 0.822 178.174 177.300 0.086 0.000 1.206 113 P CA 0.605 63.774 63.100 0.114 0.000 0.781 113 P CB 0.952 32.577 31.700 -0.126 0.000 0.994 114 G N 0.153 108.843 108.800 -0.184 0.000 2.773 114 G HA2 0.072 4.031 3.960 -0.001 0.000 0.186 114 G HA3 0.072 4.031 3.960 -0.001 0.000 0.186 114 G C -0.649 174.400 174.900 0.249 0.000 1.411 114 G CA -0.211 44.870 45.100 -0.031 0.000 1.054 114 G HN -0.019 nan 8.290 nan 0.000 0.579 115 D N 1.474 122.056 120.400 0.303 0.000 2.389 115 D HA 0.061 4.701 4.640 -0.001 0.000 0.263 115 D C -0.843 175.638 176.300 0.302 0.000 1.255 115 D CA -1.391 52.762 54.000 0.254 0.000 0.914 115 D CB 1.470 42.387 40.800 0.195 0.000 1.116 115 D HN -0.029 nan 8.370 nan 0.000 0.502 116 P HA -0.139 nan 4.420 nan 0.000 0.222 116 P C 0.899 178.092 177.300 -0.178 0.000 1.147 116 P CA 0.701 63.767 63.100 -0.058 0.000 0.790 116 P CB 0.221 31.886 31.700 -0.058 0.000 0.780 117 A N -0.403 122.362 122.820 -0.092 0.000 2.119 117 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 117 A C 2.171 179.663 177.584 -0.152 0.000 1.153 117 A CA 0.735 52.711 52.037 -0.103 0.000 0.692 117 A CB -1.111 17.863 19.000 -0.044 0.000 0.799 117 A HN 0.187 nan 8.150 nan 0.000 0.458 118 L N -0.823 120.292 121.223 -0.179 0.000 2.616 118 L HA 0.237 4.576 4.340 -0.001 0.000 0.229 118 L C 1.265 177.707 176.870 -0.714 0.000 1.110 118 L CA -0.110 54.608 54.840 -0.205 0.000 0.884 118 L CB -0.229 41.889 42.059 0.098 0.000 1.115 118 L HN 0.320 nan 8.230 nan 0.000 0.481 119 A N 1.304 123.335 122.820 -1.316 0.000 2.563 119 A HA -0.071 4.248 4.320 -0.001 0.000 0.256 119 A C -0.056 176.978 177.584 -0.916 0.000 1.056 119 A CA 0.569 51.300 52.037 -2.176 0.000 0.775 119 A CB -0.306 17.870 19.000 -1.374 0.000 0.973 119 A HN 0.237 nan 8.150 nan 0.000 0.516 120 D N 4.874 124.865 120.400 -0.682 0.000 2.454 120 D HA 0.286 4.925 4.640 -0.001 0.000 0.247 120 D C -1.703 174.781 176.300 0.306 0.000 1.129 120 D CA -1.783 52.170 54.000 -0.078 0.000 0.877 120 D CB 1.525 42.319 40.800 -0.011 0.000 1.082 120 D HN 0.270 nan 8.370 nan 0.000 0.537 121 P HA -0.072 nan 4.420 nan 0.000 0.221 121 P C 1.363 178.599 177.300 -0.107 0.000 1.145 121 P CA 0.531 63.634 63.100 0.005 0.000 0.795 121 P CB 0.207 31.846 31.700 -0.101 0.000 0.775 122 G N 0.616 109.403 108.800 -0.020 0.000 2.501 122 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.220 122 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.220 122 G C 1.539 176.408 174.900 -0.051 0.000 1.114 122 G CA 0.699 45.769 45.100 -0.049 0.000 0.757 122 G HN 0.426 nan 8.290 nan 0.000 0.559 123 A N -0.176 122.663 122.820 0.031 0.000 2.275 123 A HA 0.455 4.774 4.320 -0.001 0.000 0.212 123 A C 0.922 178.416 177.584 -0.151 0.000 1.201 123 A CA -0.414 51.653 52.037 0.050 0.000 0.843 123 A CB -0.023 19.150 19.000 0.287 0.000 0.873 123 A HN 0.312 nan 8.150 nan 0.000 0.492 124 I N 2.078 122.365 120.570 -0.470 0.000 2.505 124 I HA 0.102 4.271 4.170 -0.001 0.000 0.287 124 I C -2.104 173.659 176.117 -0.590 0.000 1.104 124 I CA -1.641 59.133 61.300 -0.877 0.000 1.387 124 I CB 0.722 38.000 38.000 -1.204 0.000 1.404 124 I HN 0.089 nan 8.210 nan 0.000 0.528 125 P HA -0.064 nan 4.420 nan 0.000 0.267 125 P C -0.705 176.575 177.300 -0.034 0.000 1.201 125 P CA -0.066 62.934 63.100 -0.167 0.000 0.775 125 P CB 0.402 32.186 31.700 0.139 0.000 0.854 126 D N 1.415 121.763 120.400 -0.087 0.000 2.347 126 D HA 0.188 4.827 4.640 -0.001 0.000 0.235 126 D C -0.977 175.219 176.300 -0.174 0.000 1.149 126 D CA -0.123 53.827 54.000 -0.083 0.000 0.850 126 D CB -0.354 40.365 40.800 -0.135 0.000 1.061 126 D HN 0.130 nan 8.370 nan 0.000 0.487 127 F N 2.065 122.025 119.950 0.018 0.000 2.881 127 F HA 0.332 4.858 4.527 -0.001 0.000 0.343 127 F C 1.871 177.667 175.800 -0.007 0.000 1.233 127 F CA -0.686 57.335 58.000 0.036 0.000 1.262 127 F CB 1.047 40.112 39.000 0.109 0.000 0.980 127 F HN 0.548 nan 8.300 nan 0.000 0.506 128 G N 0.164 108.993 108.800 0.048 0.000 2.475 128 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.220 128 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.220 128 G C 1.862 176.745 174.900 -0.029 0.000 1.125 128 G CA 1.374 46.481 45.100 0.012 0.000 0.755 128 G HN 0.641 nan 8.290 nan 0.000 0.565 129 C N 0.017 119.249 119.300 -0.113 0.000 2.409 129 C HA 0.106 4.566 4.460 -0.001 0.000 0.284 129 C C 2.626 177.523 174.990 -0.156 0.000 1.354 129 C CA 0.558 59.394 59.018 -0.303 0.000 1.787 129 C CB -1.127 26.282 27.740 -0.550 0.000 1.900 129 C HN 0.450 nan 8.230 nan 0.000 0.520 130 R N 1.245 121.735 120.500 -0.015 0.000 2.237 130 R HA 0.016 4.355 4.340 -0.001 0.000 0.219 130 R C 1.696 178.011 176.300 0.024 0.000 1.080 130 R CA 1.630 57.745 56.100 0.026 0.000 0.995 130 R CB -0.129 30.210 30.300 0.067 0.000 0.875 130 R HN 0.736 nan 8.270 nan 0.000 0.462 131 V N -3.164 116.765 119.914 0.025 0.000 3.253 131 V HA 0.179 4.298 4.120 -0.001 0.000 0.320 131 V C -0.116 176.004 176.094 0.042 0.000 1.442 131 V CA -0.642 61.676 62.300 0.029 0.000 1.097 131 V CB 0.461 32.298 31.823 0.023 0.000 1.008 131 V HN -0.082 nan 8.190 nan 0.000 0.463 132 D N 3.548 123.983 120.400 0.059 0.000 2.343 132 D HA 0.235 4.875 4.640 -0.001 0.000 0.255 132 D C -1.059 175.325 176.300 0.139 0.000 1.187 132 D CA -1.680 52.386 54.000 0.109 0.000 0.875 132 D CB 2.229 43.129 40.800 0.167 0.000 1.136 132 D HN 0.217 nan 8.370 nan 0.000 0.469 133 P HA -0.122 nan 4.420 nan 0.000 0.226 133 P C 0.752 178.085 177.300 0.055 0.000 1.146 133 P CA 0.566 63.701 63.100 0.059 0.000 0.773 133 P CB 0.223 31.943 31.700 0.035 0.000 0.772 134 A N -2.203 120.673 122.820 0.093 0.000 2.208 134 A HA 0.068 4.387 4.320 -0.001 0.000 0.209 134 A C 0.406 177.913 177.584 -0.127 0.000 1.161 134 A CA 0.388 52.419 52.037 -0.010 0.000 0.782 134 A CB -0.603 18.393 19.000 -0.008 0.000 0.816 134 A HN 0.118 nan 8.150 nan 0.000 0.477 135 Y N -1.550 118.733 120.300 -0.029 0.000 2.562 135 Y HA 0.659 5.208 4.550 -0.001 0.000 0.343 135 Y C 0.195 176.054 175.900 -0.070 0.000 1.025 135 Y CA -1.279 56.787 58.100 -0.056 0.000 1.082 135 Y CB 1.273 39.722 38.460 -0.019 0.000 1.264 135 Y HN 0.098 nan 8.280 nan 0.000 0.478 136 R N 0.808 121.337 120.500 0.049 0.000 2.360 136 R HA 0.548 4.887 4.340 -0.001 0.000 0.318 136 R C -1.588 174.708 176.300 -0.008 0.000 0.950 136 R CA -0.415 55.673 56.100 -0.021 0.000 0.837 136 R CB 0.783 31.017 30.300 -0.110 0.000 1.165 136 R HN 0.662 nan 8.270 nan 0.000 0.458 137 T N 4.546 119.105 114.554 0.009 0.000 2.797 137 T HA 0.568 4.917 4.350 -0.001 0.000 0.279 137 T C -0.812 173.887 174.700 -0.001 0.000 0.991 137 T CA -0.482 61.624 62.100 0.011 0.000 0.979 137 T CB 1.186 70.067 68.868 0.021 0.000 0.943 137 T HN 0.487 nan 8.240 nan 0.000 0.444 138 V N 0.296 120.216 119.914 0.010 0.000 2.925 138 V HA 1.103 5.223 4.120 -0.001 0.000 0.311 138 V C -0.105 176.014 176.094 0.042 0.000 1.104 138 V CA -0.487 61.824 62.300 0.019 0.000 0.954 138 V CB 1.598 33.438 31.823 0.028 0.000 1.022 138 V HN 1.121 nan 8.190 nan 0.000 0.427 139 G N 0.684 109.493 108.800 0.014 0.000 2.427 139 G HA2 0.900 4.860 3.960 -0.001 0.000 0.306 139 G HA3 0.900 4.860 3.960 -0.001 0.000 0.306 139 G C -0.447 174.318 174.900 -0.225 0.000 1.280 139 G CA 0.231 45.302 45.100 -0.048 0.000 0.837 139 G HN 1.877 nan 8.290 nan 0.000 0.482 140 G N -2.054 106.266 108.800 -0.800 0.000 2.490 140 G HA2 0.626 4.585 3.960 -0.001 0.000 0.308 140 G HA3 0.626 4.585 3.960 -0.001 0.000 0.308 140 G C -2.249 172.033 174.900 -1.030 0.000 1.286 140 G CA -0.276 44.381 45.100 -0.738 0.000 0.825 140 G HN 1.473 nan 8.290 nan 0.000 0.479 141 Y N -0.058 119.907 120.300 -0.559 0.000 2.485 141 Y HA 0.725 5.274 4.550 -0.001 0.000 0.345 141 Y C 0.050 175.912 175.900 -0.063 0.000 0.998 141 Y CA -0.287 57.592 58.100 -0.368 0.000 1.059 141 Y CB 2.310 40.644 38.460 -0.211 0.000 1.234 141 Y HN 0.955 nan 8.280 nan 0.000 0.461 142 G N 2.868 111.022 108.800 -1.076 0.000 2.719 142 G HA2 0.391 4.351 3.960 -0.001 0.000 0.298 142 G HA3 0.391 4.351 3.960 -0.001 0.000 0.298 142 G C -2.472 171.923 174.900 -0.840 0.000 1.411 142 G CA -0.829 43.882 45.100 -0.649 0.000 0.991 142 G HN 0.888 nan 8.290 nan 0.000 0.509 143 H N 0.473 119.259 119.070 -0.474 0.000 2.459 143 H HA 0.709 5.264 4.556 -0.001 0.000 0.332 143 H C -0.857 174.414 175.328 -0.095 0.000 1.094 143 H CA -0.458 55.466 56.048 -0.208 0.000 1.224 143 H CB 1.747 31.518 29.762 0.016 0.000 1.449 143 H HN 0.336 nan 8.280 nan 0.000 0.484 144 V N 4.730 124.275 119.914 -0.616 0.000 2.588 144 V HA 0.125 4.245 4.120 -0.001 0.000 0.304 144 V C -0.312 175.545 176.094 -0.395 0.000 1.042 144 V CA -0.983 61.112 62.300 -0.342 0.000 0.877 144 V CB 1.985 33.710 31.823 -0.163 0.000 0.996 144 V HN 0.875 nan 8.190 nan 0.000 0.425 145 D N 3.531 123.825 120.400 -0.177 0.000 2.845 145 D HA 0.291 4.930 4.640 -0.001 0.000 0.235 145 D C -0.124 176.139 176.300 -0.062 0.000 1.158 145 D CA 0.327 54.273 54.000 -0.089 0.000 0.990 145 D CB 0.522 41.323 40.800 0.002 0.000 1.094 145 D HN 0.768 nan 8.370 nan 0.000 0.486 146 C N -0.284 118.968 119.300 -0.079 0.000 3.086 146 C HA 0.459 4.918 4.460 -0.001 0.000 0.311 146 C C 0.054 175.040 174.990 -0.008 0.000 1.260 146 C CA -1.302 57.692 59.018 -0.041 0.000 1.426 146 C CB 1.680 29.388 27.740 -0.053 0.000 1.826 146 C HN 0.330 nan 8.230 nan 0.000 0.474 147 N N 1.030 119.742 118.700 0.021 0.000 2.458 147 N HA -0.007 4.732 4.740 -0.001 0.000 0.258 147 N C 0.985 176.550 175.510 0.091 0.000 1.219 147 N CA 0.531 53.636 53.050 0.093 0.000 0.902 147 N CB 0.576 39.090 38.487 0.046 0.000 1.076 147 N HN 1.005 nan 8.380 nan 0.000 0.455 148 Y N 3.122 123.437 120.300 0.026 0.000 2.315 148 Y HA -0.102 4.447 4.550 -0.001 0.000 0.288 148 Y C 1.652 177.567 175.900 0.025 0.000 1.154 148 Y CA 1.024 59.135 58.100 0.019 0.000 1.229 148 Y CB -0.078 38.429 38.460 0.079 0.000 0.980 148 Y HN 0.464 nan 8.280 nan 0.000 0.540 149 K N 0.869 120.886 120.400 -0.638 0.000 2.280 149 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 149 K C 1.886 178.339 176.600 -0.244 0.000 1.047 149 K CA 1.375 57.341 56.287 -0.536 0.000 0.942 149 K CB -0.179 32.022 32.500 -0.498 0.000 0.739 149 K HN 0.455 nan 8.250 nan 0.000 0.457 150 L N 0.549 121.671 121.223 -0.168 0.000 2.093 150 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 150 L C 2.203 178.997 176.870 -0.126 0.000 1.085 150 L CA 0.956 55.721 54.840 -0.125 0.000 0.755 150 L CB -0.266 41.736 42.059 -0.095 0.000 0.904 150 L HN 0.193 nan 8.230 nan 0.000 0.435 151 L N -1.130 120.020 121.223 -0.123 0.000 2.240 151 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 151 L C 2.414 179.221 176.870 -0.106 0.000 1.106 151 L CA 0.334 55.086 54.840 -0.146 0.000 0.793 151 L CB -0.096 41.831 42.059 -0.219 0.000 0.927 151 L HN 0.051 nan 8.230 nan 0.000 0.446 152 V N -0.306 119.565 119.914 -0.072 0.000 2.307 152 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 152 V C 2.081 178.145 176.094 -0.050 0.000 1.045 152 V CA 1.789 64.082 62.300 -0.011 0.000 1.024 152 V CB -0.445 31.369 31.823 -0.016 0.000 0.651 152 V HN 0.428 nan 8.190 nan 0.000 0.449 153 D N 0.072 120.413 120.400 -0.099 0.000 2.104 153 D HA -0.200 4.439 4.640 -0.001 0.000 0.194 153 D C 2.114 178.360 176.300 -0.089 0.000 0.994 153 D CA 1.470 55.412 54.000 -0.096 0.000 0.830 153 D CB -0.525 40.211 40.800 -0.107 0.000 0.959 153 D HN 0.454 nan 8.370 nan 0.000 0.452 154 N N 0.828 119.447 118.700 -0.135 0.000 2.043 154 N HA -0.147 4.592 4.740 -0.001 0.000 0.193 154 N C 2.102 177.534 175.510 -0.130 0.000 1.037 154 N CA 0.903 53.807 53.050 -0.243 0.000 0.851 154 N CB -0.225 38.100 38.487 -0.270 0.000 1.027 154 N HN 0.175 nan 8.380 nan 0.000 0.422 155 L N 0.390 121.602 121.223 -0.018 0.000 2.141 155 L HA -0.065 4.274 4.340 -0.001 0.000 0.209 155 L C 2.219 179.170 176.870 0.135 0.000 1.094 155 L CA 0.611 55.505 54.840 0.089 0.000 0.763 155 L CB -0.221 41.895 42.059 0.095 0.000 0.908 155 L HN 0.223 nan 8.230 nan 0.000 0.437 156 M N -0.962 118.692 119.600 0.091 0.000 2.618 156 M HA -0.005 4.474 4.480 -0.001 0.000 0.240 156 M C 0.567 176.932 176.300 0.108 0.000 1.123 156 M CA 0.799 56.157 55.300 0.095 0.000 1.060 156 M CB -0.679 31.936 32.600 0.026 0.000 1.535 156 M HN 0.141 nan 8.290 nan 0.000 0.507 157 D N 1.075 121.557 120.400 0.137 0.000 2.551 157 D HA 0.139 4.779 4.640 -0.001 0.000 0.294 157 D C 0.774 177.291 176.300 0.362 0.000 1.201 157 D CA -0.090 54.025 54.000 0.191 0.000 0.941 157 D CB 0.474 41.352 40.800 0.130 0.000 0.995 157 D HN 0.220 nan 8.370 nan 0.000 0.502 158 L N 1.484 122.873 121.223 0.277 0.000 2.450 158 L HA -0.015 4.324 4.340 -0.001 0.000 0.224 158 L C 2.463 179.432 176.870 0.165 0.000 1.149 158 L CA 0.948 55.935 54.840 0.245 0.000 0.816 158 L CB -0.137 42.034 42.059 0.187 0.000 0.932 158 L HN 0.362 nan 8.230 nan 0.000 0.449 159 G N 0.105 109.051 108.800 0.243 0.000 2.432 159 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.219 159 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.219 159 G C 1.437 176.445 174.900 0.179 0.000 1.135 159 G CA 0.781 46.041 45.100 0.268 0.000 0.767 159 G HN 0.630 nan 8.290 nan 0.000 0.550 160 H N 0.690 119.855 119.070 0.159 0.000 2.492 160 H HA 0.036 4.592 4.556 -0.001 0.000 0.296 160 H C 2.387 177.750 175.328 0.059 0.000 1.095 160 H CA 1.248 57.367 56.048 0.119 0.000 1.281 160 H CB -0.768 29.018 29.762 0.039 0.000 1.374 160 H HN 0.321 nan 8.280 nan 0.000 0.545 161 A N 1.529 124.045 122.820 -0.507 0.000 1.978 161 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 161 A C 2.424 179.895 177.584 -0.189 0.000 1.170 161 A CA 1.524 53.431 52.037 -0.218 0.000 0.636 161 A CB -0.448 18.541 19.000 -0.018 0.000 0.810 161 A HN 0.351 nan 8.150 nan 0.000 0.448 162 Q N -1.595 117.998 119.800 -0.344 0.000 2.181 162 Q HA -0.193 4.147 4.340 -0.001 0.000 0.205 162 Q C 1.400 176.917 176.000 -0.804 0.000 0.980 162 Q CA 1.829 57.203 55.803 -0.716 0.000 0.862 162 Q CB -0.244 27.679 28.738 -1.359 0.000 0.905 162 Q HN 0.913 nan 8.270 nan 0.000 0.429 163 Y N -2.241 117.933 120.300 -0.209 0.000 2.569 163 Y HA 0.030 4.579 4.550 -0.002 0.000 0.278 163 Y C 2.280 178.095 175.900 -0.142 0.000 1.130 163 Y CA 0.080 58.092 58.100 -0.146 0.000 1.280 163 Y CB -0.371 38.024 38.460 -0.108 0.000 1.379 163 Y HN -0.244 nan 8.280 nan 0.000 0.508 164 V N 0.326 120.220 119.914 -0.034 0.000 2.343 164 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 164 V C 0.944 176.853 176.094 -0.308 0.000 1.051 164 V CA 1.935 64.109 62.300 -0.210 0.000 1.036 164 V CB -0.576 31.058 31.823 -0.315 0.000 0.654 164 V HN 0.501 nan 8.190 nan 0.000 0.451 165 H N -0.757 118.302 119.070 -0.018 0.000 2.503 165 H HA 0.301 4.857 4.556 -0.001 0.000 0.296 165 H C 1.779 177.095 175.328 -0.019 0.000 1.097 165 H CA -0.264 55.766 56.048 -0.029 0.000 1.055 165 H CB -0.185 29.605 29.762 0.046 0.000 1.580 165 H HN 0.353 nan 8.280 nan 0.000 0.546 166 R N 1.470 121.963 120.500 -0.012 0.000 2.168 166 R HA -0.237 4.102 4.340 -0.001 0.000 0.242 166 R C 2.059 178.343 176.300 -0.027 0.000 1.123 166 R CA 2.026 58.085 56.100 -0.069 0.000 0.928 166 R CB -0.147 30.108 30.300 -0.075 0.000 0.873 166 R HN 0.336 nan 8.270 nan 0.000 0.434 167 A N -0.601 122.224 122.820 0.007 0.000 2.186 167 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 167 A C 1.269 178.882 177.584 0.048 0.000 1.159 167 A CA 1.834 53.881 52.037 0.017 0.000 0.680 167 A CB -0.395 18.617 19.000 0.020 0.000 0.787 167 A HN 0.655 nan 8.150 nan 0.000 0.467 168 N N -2.607 116.157 118.700 0.106 0.000 2.266 168 N HA 0.271 5.010 4.740 -0.001 0.000 0.217 168 N C 1.178 176.737 175.510 0.082 0.000 1.211 168 N CA 0.573 53.718 53.050 0.157 0.000 0.881 168 N CB 0.450 39.181 38.487 0.406 0.000 1.153 168 N HN 0.346 nan 8.380 nan 0.000 0.489 169 A N 0.401 123.273 122.820 0.087 0.000 2.382 169 A HA 0.130 4.449 4.320 -0.001 0.000 0.228 169 A C 0.638 178.150 177.584 -0.120 0.000 1.217 169 A CA -0.192 51.831 52.037 -0.023 0.000 0.923 169 A CB 0.198 19.245 19.000 0.080 0.000 0.979 169 A HN 0.189 nan 8.150 nan 0.000 0.515 170 Q N 0.941 120.659 119.800 -0.136 0.000 2.304 170 Q HA 0.218 4.557 4.340 -0.001 0.000 0.301 170 Q C -0.921 174.977 176.000 -0.170 0.000 1.063 170 Q CA 0.865 56.541 55.803 -0.211 0.000 0.947 170 Q CB 0.314 28.940 28.738 -0.187 0.000 1.201 170 Q HN 0.309 nan 8.270 nan 0.000 0.389 171 T N 3.231 117.676 114.554 -0.182 0.000 2.916 171 T HA 0.100 4.449 4.350 -0.001 0.000 0.298 171 T C -0.261 174.408 174.700 -0.051 0.000 1.031 171 T CA -0.715 61.325 62.100 -0.101 0.000 0.993 171 T CB 1.230 70.057 68.868 -0.068 0.000 1.045 171 T HN 0.739 nan 8.240 nan 0.000 0.454 172 D N 1.579 121.958 120.400 -0.035 0.000 2.317 172 D HA 0.036 4.675 4.640 -0.001 0.000 0.211 172 D C 1.506 177.821 176.300 0.024 0.000 0.966 172 D CA 0.281 54.276 54.000 -0.007 0.000 0.876 172 D CB -0.111 40.676 40.800 -0.022 0.000 0.927 172 D HN 0.519 nan 8.370 nan 0.000 0.519 173 A N -0.671 122.160 122.820 0.019 0.000 2.370 173 A HA 0.215 4.534 4.320 -0.001 0.000 0.238 173 A C 1.264 178.887 177.584 0.064 0.000 1.289 173 A CA -0.531 51.515 52.037 0.015 0.000 0.885 173 A CB -1.041 17.940 19.000 -0.031 0.000 0.961 173 A HN 0.132 nan 8.150 nan 0.000 0.499 174 F N 1.444 121.357 119.950 -0.062 0.000 2.065 174 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 174 F C 1.836 177.623 175.800 -0.021 0.000 1.112 174 F CA 2.195 60.167 58.000 -0.047 0.000 1.212 174 F CB -0.110 38.857 39.000 -0.056 0.000 0.975 174 F HN 0.477 nan 8.300 nan 0.000 0.476 175 D N 0.087 120.430 120.400 -0.094 0.000 2.384 175 D HA -0.166 4.473 4.640 -0.001 0.000 0.222 175 D C 1.286 177.490 176.300 -0.159 0.000 0.976 175 D CA 0.645 54.532 54.000 -0.188 0.000 0.915 175 D CB -0.109 40.659 40.800 -0.055 0.000 0.896 175 D HN 0.397 nan 8.370 nan 0.000 0.523 176 R N -0.076 120.353 120.500 -0.118 0.000 2.515 176 R HA 0.262 4.601 4.340 -0.001 0.000 0.294 176 R C 0.326 176.567 176.300 -0.098 0.000 1.021 176 R CA -0.357 55.690 56.100 -0.089 0.000 1.081 176 R CB 0.592 30.857 30.300 -0.058 0.000 1.263 176 R HN 0.149 nan 8.270 nan 0.000 0.557 177 L N 1.574 122.709 121.223 -0.148 0.000 2.483 177 L HA 0.052 4.391 4.340 -0.001 0.000 0.276 177 L C 0.292 177.120 176.870 -0.070 0.000 1.213 177 L CA 0.785 55.559 54.840 -0.110 0.000 0.843 177 L CB 0.367 42.330 42.059 -0.160 0.000 1.107 177 L HN 0.123 nan 8.230 nan 0.000 0.487 178 E N 2.840 123.024 120.200 -0.025 0.000 2.402 178 E HA 0.255 4.605 4.350 -0.001 0.000 0.244 178 E C -1.060 175.562 176.600 0.036 0.000 0.945 178 E CA -0.575 55.828 56.400 0.004 0.000 0.774 178 E CB 1.304 31.016 29.700 0.020 0.000 1.296 178 E HN 0.470 nan 8.360 nan 0.000 0.414 179 R N 1.554 122.071 120.500 0.028 0.000 2.532 179 R HA 0.553 4.892 4.340 -0.001 0.000 0.295 179 R C -0.320 176.009 176.300 0.047 0.000 0.968 179 R CA -0.809 55.322 56.100 0.051 0.000 0.916 179 R CB 1.810 32.139 30.300 0.049 0.000 1.124 179 R HN 0.099 nan 8.270 nan 0.000 0.463 180 E N 2.050 122.286 120.200 0.060 0.000 2.416 180 E HA 0.429 4.778 4.350 -0.001 0.000 0.273 180 E C -1.160 175.472 176.600 0.054 0.000 0.935 180 E CA -1.123 55.307 56.400 0.050 0.000 0.784 180 E CB 2.729 32.459 29.700 0.049 0.000 1.301 180 E HN 0.365 nan 8.360 nan 0.000 0.454 181 V N 2.207 122.147 119.914 0.044 0.000 2.482 181 V HA 0.410 4.529 4.120 -0.001 0.000 0.295 181 V C -0.254 175.866 176.094 0.043 0.000 1.026 181 V CA -0.564 61.764 62.300 0.047 0.000 0.856 181 V CB 1.277 33.122 31.823 0.037 0.000 1.001 181 V HN 0.496 nan 8.190 nan 0.000 0.424 182 I N 5.433 126.034 120.570 0.051 0.000 2.312 182 I HA 0.435 4.604 4.170 -0.001 0.000 0.290 182 I C -0.236 175.917 176.117 0.060 0.000 1.008 182 I CA -0.600 60.727 61.300 0.046 0.000 1.226 182 I CB 1.635 39.658 38.000 0.038 0.000 1.371 182 I HN 0.272 nan 8.210 nan 0.000 0.468 183 V N 5.519 125.465 119.914 0.053 0.000 2.612 183 V HA 0.859 4.979 4.120 -0.001 0.000 0.301 183 V C 0.598 176.731 176.094 0.065 0.000 1.046 183 V CA -0.230 62.110 62.300 0.067 0.000 0.946 183 V CB 1.496 33.351 31.823 0.053 0.000 1.003 183 V HN 0.962 nan 8.190 nan 0.000 0.459 184 G N 1.536 110.387 108.800 0.085 0.000 2.682 184 G HA2 0.404 4.363 3.960 -0.001 0.000 0.303 184 G HA3 0.404 4.363 3.960 -0.001 0.000 0.303 184 G C -1.602 173.347 174.900 0.082 0.000 1.341 184 G CA -0.558 44.583 45.100 0.069 0.000 0.784 184 G HN 0.488 nan 8.290 nan 0.000 0.497 185 D N 0.193 120.628 120.400 0.058 0.000 2.342 185 D HA 0.425 5.064 4.640 -0.001 0.000 0.260 185 D C 1.452 177.790 176.300 0.062 0.000 1.278 185 D CA 1.423 55.458 54.000 0.058 0.000 0.910 185 D CB 0.077 40.898 40.800 0.035 0.000 1.079 185 D HN 1.356 nan 8.370 nan 0.000 0.496 186 G N 3.591 112.451 108.800 0.101 0.000 2.203 186 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.263 186 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.263 186 G C 0.287 175.211 174.900 0.040 0.000 1.012 186 G CA 0.795 45.946 45.100 0.085 0.000 0.749 186 G HN 0.623 nan 8.290 nan 0.000 0.512 187 E N -0.934 119.356 120.200 0.151 0.000 2.352 187 E HA 0.662 5.012 4.350 -0.001 0.000 0.280 187 E C -0.895 175.873 176.600 0.280 0.000 0.930 187 E CA -1.020 55.478 56.400 0.164 0.000 0.765 187 E CB 1.536 31.261 29.700 0.043 0.000 1.219 187 E HN 0.231 nan 8.360 nan 0.000 0.434 188 I N 2.695 123.504 120.570 0.399 0.000 2.686 188 I HA 0.334 4.503 4.170 -0.001 0.000 0.295 188 I C -0.747 175.511 176.117 0.236 0.000 1.114 188 I CA -0.726 60.748 61.300 0.289 0.000 1.038 188 I CB 2.264 40.423 38.000 0.264 0.000 1.238 188 I HN 0.453 nan 8.210 nan 0.000 0.420 189 Q N 3.963 123.853 119.800 0.149 0.000 2.347 189 Q HA 0.748 5.088 4.340 -0.001 0.000 0.271 189 Q C -1.183 174.882 176.000 0.109 0.000 1.064 189 Q CA -0.897 54.983 55.803 0.128 0.000 0.800 189 Q CB 3.167 31.956 28.738 0.085 0.000 1.304 189 Q HN 0.747 nan 8.270 nan 0.000 0.438 190 A N 3.663 126.557 122.820 0.123 0.000 2.291 190 A HA 0.665 4.984 4.320 -0.001 0.000 0.311 190 A C -0.864 176.798 177.584 0.131 0.000 1.224 190 A CA -0.532 51.573 52.037 0.113 0.000 0.821 190 A CB 0.507 19.576 19.000 0.114 0.000 1.172 190 A HN 0.662 nan 8.150 nan 0.000 0.494 191 L N 2.359 123.654 121.223 0.120 0.000 2.325 191 L HA 0.704 5.043 4.340 -0.001 0.000 0.278 191 L C -0.158 176.803 176.870 0.152 0.000 1.023 191 L CA -0.272 54.657 54.840 0.149 0.000 0.811 191 L CB 1.725 43.862 42.059 0.130 0.000 1.249 191 L HN 0.683 nan 8.230 nan 0.000 0.431 192 M N 2.880 122.596 119.600 0.193 0.000 2.326 192 M HA 0.435 4.914 4.480 -0.001 0.000 0.292 192 M C -1.210 175.192 176.300 0.170 0.000 1.081 192 M CA -0.528 54.866 55.300 0.156 0.000 0.919 192 M CB 2.762 35.450 32.600 0.148 0.000 1.634 192 M HN 0.427 nan 8.290 nan 0.000 0.451 193 K N 4.122 124.573 120.400 0.085 0.000 2.463 193 K HA 0.616 4.936 4.320 -0.001 0.000 0.255 193 K C -1.195 175.335 176.600 -0.117 0.000 0.942 193 K CA -0.449 55.817 56.287 -0.035 0.000 0.814 193 K CB 2.245 34.768 32.500 0.038 0.000 1.122 193 K HN 0.675 nan 8.250 nan 0.000 0.425 194 I N 5.699 126.137 120.570 -0.221 0.000 2.347 194 I HA 0.186 4.355 4.170 -0.001 0.000 0.283 194 I C -1.959 174.014 176.117 -0.241 0.000 1.058 194 I CA -2.236 58.964 61.300 -0.167 0.000 1.202 194 I CB 0.697 38.623 38.000 -0.124 0.000 1.386 194 I HN 0.262 nan 8.210 nan 0.000 0.475 195 P HA -0.034 nan 4.420 nan 0.000 0.266 195 P C 0.677 177.897 177.300 -0.134 0.000 1.195 195 P CA 0.156 63.163 63.100 -0.156 0.000 0.768 195 P CB 0.602 32.248 31.700 -0.090 0.000 0.838 196 G N 2.709 111.433 108.800 -0.127 0.000 2.064 196 G HA2 0.006 3.965 3.960 -0.001 0.000 0.243 196 G HA3 0.006 3.965 3.960 -0.001 0.000 0.243 196 G C 0.655 175.506 174.900 -0.081 0.000 0.594 196 G CA 0.382 45.425 45.100 -0.096 0.000 1.003 196 G HN 0.867 nan 8.290 nan 0.000 0.403 197 G N -0.192 108.550 108.800 -0.097 0.000 3.042 197 G HA2 0.674 4.634 3.960 -0.001 0.000 0.278 197 G HA3 0.674 4.634 3.960 -0.001 0.000 0.278 197 G C -0.199 174.655 174.900 -0.077 0.000 1.371 197 G CA -0.457 44.597 45.100 -0.076 0.000 1.009 197 G HN 0.352 nan 8.290 nan 0.000 0.523 198 T N 3.072 117.586 114.554 -0.065 0.000 2.834 198 T HA 0.333 4.683 4.350 -0.001 0.000 0.298 198 T C -1.987 172.663 174.700 -0.084 0.000 0.966 198 T CA -0.313 61.748 62.100 -0.065 0.000 1.141 198 T CB 1.087 69.923 68.868 -0.053 0.000 0.905 198 T HN 0.360 nan 8.240 nan 0.000 0.535 199 P HA 0.038 nan 4.420 nan 0.000 0.264 199 P C 0.165 177.394 177.300 -0.118 0.000 1.193 199 P CA -0.129 62.903 63.100 -0.114 0.000 0.763 199 P CB 0.579 32.217 31.700 -0.103 0.000 0.810 200 S N 2.106 117.716 115.700 -0.150 0.000 2.580 200 S HA 0.025 4.494 4.470 -0.001 0.000 0.266 200 S C 1.744 176.258 174.600 -0.144 0.000 1.354 200 S CA -0.662 57.448 58.200 -0.149 0.000 1.008 200 S CB 0.162 63.250 63.200 -0.186 0.000 0.898 200 S HN 0.234 nan 8.310 nan 0.000 0.555 201 V N 3.506 123.356 119.914 -0.107 0.000 2.278 201 V HA -0.196 3.923 4.120 -0.001 0.000 0.251 201 V C 2.325 178.354 176.094 -0.108 0.000 1.062 201 V CA 2.333 64.588 62.300 -0.075 0.000 1.038 201 V CB -0.915 30.890 31.823 -0.031 0.000 0.646 201 V HN 0.821 nan 8.190 nan 0.000 0.447 202 L N -0.846 120.267 121.223 -0.184 0.000 2.027 202 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 202 L C 2.277 178.825 176.870 -0.537 0.000 1.074 202 L CA 2.007 56.653 54.840 -0.325 0.000 0.745 202 L CB -0.540 41.205 42.059 -0.524 0.000 0.898 202 L HN 0.185 nan 8.230 nan 0.000 0.433 203 M N -0.787 118.490 119.600 -0.538 0.000 2.358 203 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 203 M C 2.304 178.462 176.300 -0.236 0.000 1.064 203 M CA 1.383 56.376 55.300 -0.512 0.000 1.093 203 M CB -1.661 30.723 32.600 -0.359 0.000 1.401 203 M HN 0.434 nan 8.290 nan 0.000 0.440 204 A N 0.737 123.460 122.820 -0.161 0.000 1.873 204 A HA -0.158 4.161 4.320 -0.001 0.000 0.215 204 A C 2.280 179.856 177.584 -0.013 0.000 1.186 204 A CA 1.441 53.434 52.037 -0.074 0.000 0.616 204 A CB -0.413 18.552 19.000 -0.058 0.000 0.823 204 A HN 0.466 nan 8.150 nan 0.000 0.442 205 K N -1.117 119.297 120.400 0.024 0.000 2.097 205 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 205 K C 1.595 178.336 176.600 0.235 0.000 1.049 205 K CA 1.401 57.766 56.287 0.129 0.000 0.933 205 K CB -0.380 32.224 32.500 0.173 0.000 0.717 205 K HN 0.412 nan 8.250 nan 0.000 0.442 206 F N 1.051 120.936 119.950 -0.108 0.000 2.269 206 F HA -0.083 4.444 4.527 -0.001 0.000 0.301 206 F C 1.602 177.199 175.800 -0.338 0.000 1.082 206 F CA 0.965 58.803 58.000 -0.270 0.000 1.360 206 F CB -0.326 38.423 39.000 -0.419 0.000 1.041 206 F HN -0.064 nan 8.300 nan 0.000 0.512 207 L N -0.363 120.855 121.223 -0.009 0.000 2.928 207 L HA 0.246 4.585 4.340 -0.001 0.000 0.246 207 L C 0.173 177.033 176.870 -0.017 0.000 1.239 207 L CA -0.213 54.594 54.840 -0.054 0.000 1.035 207 L CB -0.365 41.661 42.059 -0.056 0.000 1.360 207 L HN -0.038 nan 8.230 nan 0.000 0.529 208 R N 0.845 121.354 120.500 0.014 0.000 3.092 208 R HA -0.188 4.151 4.340 -0.001 0.000 0.245 208 R C 0.814 177.121 176.300 0.012 0.000 0.881 208 R CA 0.508 56.622 56.100 0.024 0.000 0.614 208 R CB -2.003 28.308 30.300 0.019 0.000 1.128 208 R HN 0.634 nan 8.270 nan 0.000 0.483 209 G N -0.394 108.412 108.800 0.010 0.000 2.354 209 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.278 209 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.278 209 G C 0.064 174.959 174.900 -0.009 0.000 0.953 209 G CA 0.162 45.262 45.100 -0.000 0.000 1.346 209 G HN 0.928 nan 8.290 nan 0.000 0.467 210 A N 2.166 124.975 122.820 -0.019 0.000 2.893 210 A HA 0.599 4.918 4.320 -0.001 0.000 0.333 210 A C 0.315 177.881 177.584 -0.030 0.000 1.152 210 A CA -0.620 51.404 52.037 -0.022 0.000 0.782 210 A CB 0.428 19.414 19.000 -0.023 0.000 1.108 210 A HN 0.580 nan 8.150 nan 0.000 0.469 211 N N 1.861 120.545 118.700 -0.027 0.000 2.605 211 N HA 0.283 5.022 4.740 -0.001 0.000 0.258 211 N C -0.791 174.701 175.510 -0.029 0.000 1.156 211 N CA 0.278 53.308 53.050 -0.032 0.000 1.008 211 N CB 0.632 39.102 38.487 -0.029 0.000 1.354 211 N HN 0.477 nan 8.380 nan 0.000 0.509 212 T N 1.153 115.688 114.554 -0.033 0.000 2.956 212 T HA 0.285 4.634 4.350 -0.001 0.000 0.312 212 T C -2.649 172.029 174.700 -0.036 0.000 1.151 212 T CA -1.186 60.897 62.100 -0.028 0.000 1.024 212 T CB 2.072 70.927 68.868 -0.021 0.000 1.140 212 T HN 0.086 nan 8.240 nan 0.000 0.473 213 P HA 0.170 nan 4.420 nan 0.000 0.261 213 P C -1.000 176.271 177.300 -0.049 0.000 1.158 213 P CA 0.189 63.264 63.100 -0.042 0.000 0.758 213 P CB 0.384 32.065 31.700 -0.032 0.000 0.763 214 V N 3.070 122.939 119.914 -0.074 0.000 3.216 214 V HA 0.365 4.484 4.120 -0.001 0.000 0.302 214 V C -1.553 174.441 176.094 -0.166 0.000 1.286 214 V CA -0.705 61.539 62.300 -0.093 0.000 1.048 214 V CB 2.824 34.594 31.823 -0.088 0.000 1.081 214 V HN 0.286 nan 8.190 nan 0.000 0.442 215 D N 2.625 122.879 120.400 -0.244 0.000 2.192 215 D HA 0.792 5.432 4.640 -0.001 0.000 0.246 215 D C -0.284 175.552 176.300 -0.774 0.000 1.042 215 D CA 0.204 53.899 54.000 -0.508 0.000 0.847 215 D CB 1.940 42.397 40.800 -0.572 0.000 1.186 215 D HN 0.910 nan 8.370 nan 0.000 0.461 216 A N 2.139 124.483 122.820 -0.793 0.000 2.380 216 A HA 0.773 5.092 4.320 -0.001 0.000 0.315 216 A C -1.304 175.858 177.584 -0.703 0.000 1.101 216 A CA -0.805 50.874 52.037 -0.596 0.000 0.771 216 A CB 1.596 20.421 19.000 -0.292 0.000 1.287 216 A HN 0.458 nan 8.150 nan 0.000 0.436 217 W N 1.010 122.319 121.300 0.014 0.000 2.883 217 W HA 0.425 5.085 4.660 -0.000 0.000 0.335 217 W C -1.021 175.531 176.519 0.055 0.000 1.083 217 W CA -0.759 56.632 57.345 0.076 0.000 1.233 217 W CB 2.163 31.729 29.460 0.176 0.000 1.412 217 W HN 0.689 nan 8.180 nan 0.000 0.490 218 N N 2.581 121.467 118.700 0.310 0.000 2.725 218 N HA 0.088 4.827 4.740 -0.001 0.000 0.248 218 N C -1.005 174.670 175.510 0.275 0.000 1.402 218 N CA -0.246 52.943 53.050 0.231 0.000 0.766 218 N CB 1.158 39.729 38.487 0.140 0.000 1.223 218 N HN 0.275 nan 8.380 nan 0.000 0.515 219 D N 1.018 121.634 120.400 0.360 0.000 2.340 219 D HA 0.501 5.140 4.640 -0.001 0.000 0.251 219 D C 0.155 176.623 176.300 0.280 0.000 1.080 219 D CA -0.130 54.051 54.000 0.302 0.000 0.971 219 D CB 2.214 43.186 40.800 0.287 0.000 1.137 219 D HN 0.259 nan 8.370 nan 0.000 0.475 220 I N -0.296 120.410 120.570 0.226 0.000 2.722 220 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 220 I C -1.433 174.808 176.117 0.206 0.000 1.267 220 I CA -0.702 60.739 61.300 0.235 0.000 1.036 220 I CB 2.085 40.231 38.000 0.243 0.000 1.281 220 I HN 0.117 nan 8.210 nan 0.000 0.423 221 R N 5.967 126.590 120.500 0.205 0.000 2.562 221 R HA 0.382 4.721 4.340 -0.001 0.000 0.298 221 R C -2.226 174.235 176.300 0.268 0.000 0.961 221 R CA -0.563 55.646 56.100 0.181 0.000 0.881 221 R CB 1.589 31.928 30.300 0.065 0.000 1.159 221 R HN 0.684 nan 8.270 nan 0.000 0.450 222 W N 5.670 127.034 121.300 0.105 0.000 2.587 222 W HA 0.452 5.111 4.660 -0.001 0.000 0.324 222 W C -1.391 175.197 176.519 0.114 0.000 1.040 222 W CA -0.571 56.855 57.345 0.134 0.000 1.222 222 W CB 1.368 30.901 29.460 0.120 0.000 1.381 222 W HN 0.459 nan 8.180 nan 0.000 0.483 223 N N 4.393 122.582 118.700 -0.850 0.000 2.272 223 N HA 0.183 4.922 4.740 -0.001 0.000 0.305 223 N C -1.149 173.473 175.510 -1.480 0.000 1.103 223 N CA -0.925 51.561 53.050 -0.940 0.000 0.791 223 N CB 2.024 40.297 38.487 -0.357 0.000 1.356 223 N HN 0.549 nan 8.380 nan 0.000 0.486 224 K N 1.536 121.254 120.400 -1.138 0.000 2.378 224 K HA -0.187 4.132 4.320 -0.001 0.000 0.250 224 K C 0.317 176.729 176.600 -0.313 0.000 1.125 224 K CA 0.511 56.425 56.287 -0.623 0.000 1.192 224 K CB -0.293 32.077 32.500 -0.217 0.000 0.751 224 K HN 0.444 nan 8.250 nan 0.000 0.502 225 V N 1.026 121.016 119.914 0.127 0.000 0.664 225 V HA -0.382 3.737 4.120 -0.001 0.000 0.092 225 V C 0.150 176.607 176.094 0.605 0.000 1.163 225 V CA 1.734 64.251 62.300 0.362 0.000 3.184 225 V CB -1.498 30.335 31.823 0.016 0.000 0.393 225 V HN 1.077 nan 8.190 nan 0.000 0.378 226 S N 0.187 116.101 115.700 0.357 0.000 2.701 226 S HA 0.807 5.276 4.470 -0.001 0.000 0.228 226 S C -0.524 174.296 174.600 0.367 0.000 0.948 226 S CA 0.500 59.005 58.200 0.508 0.000 1.129 226 S CB 1.058 64.632 63.200 0.624 0.000 1.352 226 S HN 2.123 nan 8.310 nan 0.000 0.446 227 A N 1.985 124.945 122.820 0.235 0.000 2.291 227 A HA 0.884 5.203 4.320 -0.001 0.000 0.311 227 A C -0.511 177.312 177.584 0.399 0.000 1.224 227 A CA -0.492 51.751 52.037 0.344 0.000 0.821 227 A CB 0.813 20.071 19.000 0.430 0.000 1.172 227 A HN 0.602 nan 8.150 nan 0.000 0.494 228 M N 1.865 121.789 119.600 0.539 0.000 2.530 228 M HA 0.604 5.083 4.480 -0.001 0.000 0.307 228 M C -1.249 175.411 176.300 0.600 0.000 1.161 228 M CA -0.723 54.886 55.300 0.515 0.000 0.903 228 M CB 2.498 35.390 32.600 0.487 0.000 1.711 228 M HN 0.558 nan 8.290 nan 0.000 0.451 229 L N 3.656 125.115 121.223 0.393 0.000 2.404 229 L HA 0.564 4.904 4.340 -0.001 0.000 0.272 229 L C -0.985 176.073 176.870 0.314 0.000 0.980 229 L CA -0.299 54.740 54.840 0.332 0.000 0.836 229 L CB 1.121 43.151 42.059 -0.047 0.000 1.238 229 L HN 0.830 nan 8.230 nan 0.000 0.408 230 N N 3.534 122.482 118.700 0.413 0.000 2.478 230 N HA 0.492 5.231 4.740 -0.001 0.000 0.275 230 N C -1.345 174.410 175.510 0.409 0.000 1.221 230 N CA -0.418 52.860 53.050 0.380 0.000 0.979 230 N CB 0.984 39.700 38.487 0.381 0.000 1.202 230 N HN 0.427 nan 8.380 nan 0.000 0.564 231 F N 0.315 120.386 119.950 0.203 0.000 2.659 231 F HA 0.492 5.018 4.527 -0.001 0.000 0.342 231 F C -1.621 174.315 175.800 0.226 0.000 1.168 231 F CA -1.140 56.972 58.000 0.187 0.000 1.003 231 F CB 0.726 39.783 39.000 0.094 0.000 1.267 231 F HN 0.312 nan 8.300 nan 0.000 0.463 232 I N 5.780 126.275 120.570 -0.125 0.000 2.328 232 I HA 0.644 4.813 4.170 -0.001 0.000 0.287 232 I C -0.026 175.983 176.117 -0.179 0.000 1.012 232 I CA -0.516 60.740 61.300 -0.074 0.000 1.195 232 I CB 0.592 38.617 38.000 0.042 0.000 1.350 232 I HN 0.675 nan 8.210 nan 0.000 0.464 233 A N 5.880 128.631 122.820 -0.115 0.000 2.469 233 A HA 0.881 5.200 4.320 -0.001 0.000 0.299 233 A C -1.301 176.445 177.584 0.270 0.000 1.098 233 A CA -0.704 51.371 52.037 0.063 0.000 0.737 233 A CB 2.563 21.555 19.000 -0.013 0.000 1.312 233 A HN 0.438 nan 8.150 nan 0.000 0.414 234 V N 0.140 120.202 119.914 0.247 0.000 2.752 234 V HA 0.792 4.912 4.120 -0.001 0.000 0.302 234 V C -0.803 175.406 176.094 0.191 0.000 1.133 234 V CA 0.498 62.870 62.300 0.120 0.000 0.919 234 V CB 1.512 33.308 31.823 -0.045 0.000 1.026 234 V HN 2.197 nan 8.190 nan 0.000 0.429 235 A N 8.144 131.092 122.820 0.212 0.000 2.547 235 A HA 0.974 5.293 4.320 -0.001 0.000 0.297 235 A C -3.159 174.493 177.584 0.112 0.000 1.056 235 A CA -1.428 50.738 52.037 0.214 0.000 0.688 235 A CB 2.276 21.510 19.000 0.390 0.000 1.282 235 A HN 0.630 nan 8.150 nan 0.000 0.400 236 P HA -0.052 nan 4.420 nan 0.000 0.269 236 P C 0.665 177.994 177.300 0.049 0.000 1.205 236 P CA 0.805 63.928 63.100 0.038 0.000 0.780 236 P CB 0.542 32.263 31.700 0.034 0.000 0.858 237 E N 1.439 121.651 120.200 0.020 0.000 3.586 237 E HA -0.303 4.047 4.350 -0.001 0.000 0.433 237 E C 1.083 177.709 176.600 0.042 0.000 1.629 237 E CA 2.163 58.575 56.400 0.021 0.000 1.590 237 E CB -1.588 28.128 29.700 0.026 0.000 1.485 237 E HN 0.724 nan 8.360 nan 0.000 0.412 238 G N 0.367 109.205 108.800 0.064 0.000 3.707 238 G HA2 0.261 4.221 3.960 -0.001 0.000 0.286 238 G HA3 0.261 4.221 3.960 -0.001 0.000 0.286 238 G C -0.037 174.948 174.900 0.142 0.000 1.112 238 G CA 0.490 45.648 45.100 0.098 0.000 0.861 238 G HN 0.562 nan 8.290 nan 0.000 0.534 239 T N -0.152 114.497 114.554 0.157 0.000 2.937 239 T HA 0.334 4.683 4.350 -0.001 0.000 0.316 239 T C -2.405 172.421 174.700 0.209 0.000 1.079 239 T CA -1.013 61.182 62.100 0.157 0.000 1.131 239 T CB 1.267 70.224 68.868 0.148 0.000 1.000 239 T HN -0.062 nan 8.240 nan 0.000 0.549 240 P HA 0.210 nan 4.420 nan 0.000 0.271 240 P C 0.615 177.844 177.300 -0.118 0.000 1.216 240 P CA -0.688 62.427 63.100 0.025 0.000 0.776 240 P CB 0.626 32.325 31.700 -0.002 0.000 0.881 241 K N 2.339 122.477 120.400 -0.436 0.000 2.305 241 K HA -0.055 4.264 4.320 -0.001 0.000 0.199 241 K C 0.985 177.368 176.600 -0.361 0.000 1.047 241 K CA 0.953 56.739 56.287 -0.834 0.000 0.976 241 K CB -0.185 31.205 32.500 -1.850 0.000 0.765 241 K HN 0.309 nan 8.250 nan 0.000 0.474 242 E N 0.812 120.851 120.200 -0.269 0.000 2.284 242 E HA -0.180 4.169 4.350 -0.001 0.000 0.200 242 E C 0.690 177.239 176.600 -0.085 0.000 1.008 242 E CA 0.774 57.066 56.400 -0.181 0.000 0.829 242 E CB 0.036 29.662 29.700 -0.123 0.000 0.744 242 E HN 0.245 nan 8.360 nan 0.000 0.491 243 Q N 0.551 120.330 119.800 -0.036 0.000 3.605 243 Q HA 0.132 4.471 4.340 -0.001 0.000 0.222 243 Q C -1.416 174.637 176.000 0.088 0.000 0.915 243 Q CA -0.214 55.618 55.803 0.049 0.000 0.731 243 Q CB 0.976 29.732 28.738 0.031 0.000 1.423 243 Q HN 0.149 nan 8.270 nan 0.000 0.446 244 S N 0.697 116.505 115.700 0.180 0.000 2.811 244 S HA 0.675 5.144 4.470 -0.001 0.000 0.311 244 S C 0.080 174.862 174.600 0.304 0.000 1.152 244 S CA -0.781 57.541 58.200 0.203 0.000 0.864 244 S CB 1.048 64.345 63.200 0.161 0.000 1.226 244 S HN 0.371 nan 8.310 nan 0.000 0.541 245 I N 3.571 124.250 120.570 0.182 0.000 2.436 245 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 245 I C 0.390 176.610 176.117 0.172 0.000 1.083 245 I CA -0.035 61.315 61.300 0.083 0.000 1.372 245 I CB -0.137 37.807 38.000 -0.093 0.000 1.408 245 I HN 0.711 nan 8.210 nan 0.000 0.516 246 H N 3.196 122.395 119.070 0.214 0.000 2.960 246 H HA 0.562 5.117 4.556 -0.001 0.000 0.323 246 H C -1.649 173.860 175.328 0.301 0.000 1.326 246 H CA -1.028 55.107 56.048 0.145 0.000 1.124 246 H CB 1.806 31.473 29.762 -0.158 0.000 1.853 246 H HN 0.371 nan 8.280 nan 0.000 0.536 247 S N 0.508 116.416 115.700 0.347 0.000 2.594 247 S HA 0.455 4.924 4.470 -0.001 0.000 0.296 247 S C -1.010 173.783 174.600 0.322 0.000 1.124 247 S CA -0.835 57.544 58.200 0.297 0.000 1.011 247 S CB 0.876 64.238 63.200 0.270 0.000 1.016 247 S HN 0.590 nan 8.310 nan 0.000 0.485 248 R N 2.761 123.472 120.500 0.353 0.000 2.198 248 R HA 0.461 4.800 4.340 -0.001 0.000 0.339 248 R C 0.448 176.906 176.300 0.263 0.000 1.020 248 R CA -0.465 55.829 56.100 0.324 0.000 0.864 248 R CB 1.328 31.768 30.300 0.233 0.000 1.105 248 R HN 0.637 nan 8.270 nan 0.000 0.463 249 G N 1.924 110.917 108.800 0.320 0.000 2.320 249 G HA2 0.152 4.111 3.960 -0.001 0.000 0.300 249 G HA3 0.152 4.111 3.960 -0.001 0.000 0.300 249 G C -0.211 174.860 174.900 0.286 0.000 1.126 249 G CA -0.271 45.012 45.100 0.305 0.000 0.896 249 G HN 0.367 nan 8.290 nan 0.000 0.436 250 T N 3.276 117.903 114.554 0.122 0.000 2.761 250 T HA 0.282 4.631 4.350 -0.001 0.000 0.296 250 T C -0.383 174.284 174.700 -0.056 0.000 0.934 250 T CA 0.209 62.431 62.100 0.203 0.000 1.091 250 T CB 0.197 69.131 68.868 0.110 0.000 0.896 250 T HN 0.499 nan 8.240 nan 0.000 0.515 251 H N 3.799 123.148 119.070 0.466 0.000 2.974 251 H HA 0.361 4.916 4.556 -0.001 0.000 0.285 251 H C -0.633 174.971 175.328 0.461 0.000 1.227 251 H CA -0.329 56.051 56.048 0.554 0.000 1.569 251 H CB 0.613 30.693 29.762 0.530 0.000 1.648 251 H HN 0.476 nan 8.280 nan 0.000 0.521 252 I N 4.017 124.886 120.570 0.498 0.000 2.433 252 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 252 I C -0.300 176.089 176.117 0.453 0.000 1.001 252 I CA -0.653 60.871 61.300 0.374 0.000 1.119 252 I CB 2.323 40.389 38.000 0.110 0.000 1.289 252 I HN 0.170 nan 8.210 nan 0.000 0.438 253 L N 5.282 126.725 121.223 0.368 0.000 2.334 253 L HA 0.649 4.988 4.340 -0.001 0.000 0.276 253 L C -0.447 176.644 176.870 0.369 0.000 1.014 253 L CA -0.410 54.626 54.840 0.327 0.000 0.815 253 L CB 2.093 44.304 42.059 0.254 0.000 1.268 253 L HN 0.504 nan 8.230 nan 0.000 0.428 254 T N 2.319 117.068 114.554 0.326 0.000 2.949 254 T HA 0.350 4.699 4.350 -0.001 0.000 0.300 254 T C -2.656 172.037 174.700 -0.012 0.000 0.988 254 T CA -1.277 60.961 62.100 0.231 0.000 0.993 254 T CB 1.965 71.062 68.868 0.382 0.000 0.984 254 T HN 0.210 nan 8.240 nan 0.000 0.442 255 P HA 0.125 nan 4.420 nan 0.000 0.266 255 P C 0.563 177.631 177.300 -0.387 0.000 1.195 255 P CA 0.137 62.977 63.100 -0.434 0.000 0.768 255 P CB 1.144 32.350 31.700 -0.824 0.000 0.838 256 E N 1.654 121.687 120.200 -0.280 0.000 2.182 256 E HA 0.025 4.374 4.350 -0.001 0.000 0.195 256 E C 0.285 176.814 176.600 -0.117 0.000 0.933 256 E CA 0.652 56.928 56.400 -0.207 0.000 0.940 256 E CB 0.404 29.939 29.700 -0.274 0.000 0.945 256 E HN 0.566 nan 8.360 nan 0.000 0.477 257 T N -1.934 112.632 114.554 0.020 0.000 2.773 257 T HA 0.248 4.597 4.350 -0.001 0.000 0.278 257 T C 0.712 175.640 174.700 0.381 0.000 1.011 257 T CA -0.428 61.792 62.100 0.200 0.000 1.014 257 T CB 1.306 70.247 68.868 0.122 0.000 1.293 257 T HN -0.013 nan 8.240 nan 0.000 0.554 258 E N 0.522 120.916 120.200 0.322 0.000 2.153 258 E HA 0.048 4.397 4.350 -0.001 0.000 0.194 258 E C 1.492 178.177 176.600 0.141 0.000 0.988 258 E CA 1.580 58.081 56.400 0.169 0.000 0.811 258 E CB -0.638 29.048 29.700 -0.024 0.000 0.746 258 E HN 0.774 nan 8.360 nan 0.000 0.466 259 A N -0.265 122.616 122.820 0.102 0.000 2.574 259 A HA 0.448 4.767 4.320 -0.001 0.000 0.283 259 A C -0.098 177.505 177.584 0.032 0.000 1.270 259 A CA 0.224 52.297 52.037 0.059 0.000 0.945 259 A CB 0.005 19.026 19.000 0.035 0.000 1.127 259 A HN 0.179 nan 8.150 nan 0.000 0.522 260 S N -1.131 114.585 115.700 0.028 0.000 2.570 260 S HA 0.728 5.198 4.470 -0.001 0.000 0.270 260 S C -0.590 173.921 174.600 -0.148 0.000 1.149 260 S CA -0.255 57.895 58.200 -0.083 0.000 0.837 260 S CB 1.227 64.408 63.200 -0.032 0.000 1.124 260 S HN 1.376 nan 8.310 nan 0.000 0.465 261 C N 0.122 119.227 119.300 -0.326 0.000 3.318 261 C HA 0.782 5.242 4.460 -0.001 0.000 0.322 261 C C -1.170 173.557 174.990 -0.438 0.000 1.398 261 C CA -0.770 58.062 59.018 -0.309 0.000 1.339 261 C CB 0.627 28.328 27.740 -0.065 0.000 1.668 261 C HN 1.029 nan 8.230 nan 0.000 0.462 262 H N 0.241 119.297 119.070 -0.023 0.000 2.458 262 H HA 0.420 4.975 4.556 -0.001 0.000 0.330 262 H C -1.501 173.746 175.328 -0.135 0.000 1.111 262 H CA 0.085 56.096 56.048 -0.063 0.000 1.245 262 H CB 1.470 31.294 29.762 0.103 0.000 1.456 262 H HN 0.841 nan 8.280 nan 0.000 0.488 263 Y N 3.376 123.424 120.300 -0.420 0.000 2.338 263 Y HA 0.254 4.803 4.550 -0.002 0.000 0.328 263 Y C -1.376 174.299 175.900 -0.376 0.000 0.965 263 Y CA -0.988 56.980 58.100 -0.221 0.000 1.208 263 Y CB 0.669 39.081 38.460 -0.079 0.000 1.132 263 Y HN 0.411 nan 8.280 nan 0.000 0.469 264 F N 7.712 127.893 119.950 0.386 0.000 2.388 264 F HA 0.376 4.902 4.527 -0.001 0.000 0.358 264 F C -0.583 175.229 175.800 0.021 0.000 1.122 264 F CA -0.916 57.103 58.000 0.031 0.000 1.056 264 F CB 0.630 39.606 39.000 -0.040 0.000 1.155 264 F HN 0.329 nan 8.300 nan 0.000 0.461 265 F N 0.463 120.387 119.950 -0.042 0.000 2.579 265 F HA 1.047 5.574 4.527 -0.001 0.000 0.324 265 F C -0.218 175.519 175.800 -0.105 0.000 1.058 265 F CA -1.644 56.254 58.000 -0.170 0.000 0.944 265 F CB 1.693 40.461 39.000 -0.385 0.000 1.245 265 F HN 0.611 nan 8.300 nan 0.000 0.477 266 G N -0.179 108.672 108.800 0.083 0.000 2.547 266 G HA2 0.482 4.442 3.960 -0.001 0.000 0.291 266 G HA3 0.482 4.442 3.960 -0.001 0.000 0.291 266 G C -2.204 172.762 174.900 0.110 0.000 1.471 266 G CA -0.762 44.390 45.100 0.086 0.000 0.798 266 G HN 0.911 nan 8.290 nan 0.000 0.504 267 S N -0.572 115.199 115.700 0.119 0.000 2.561 267 S HA 0.702 5.171 4.470 -0.001 0.000 0.303 267 S C -0.491 174.150 174.600 0.069 0.000 1.110 267 S CA -0.430 57.841 58.200 0.118 0.000 1.034 267 S CB 1.408 64.683 63.200 0.125 0.000 1.010 267 S HN 0.790 nan 8.310 nan 0.000 0.482 268 S N 4.859 120.615 115.700 0.093 0.000 2.528 268 S HA 0.418 4.887 4.470 -0.001 0.000 0.303 268 S C 0.092 174.802 174.600 0.184 0.000 1.123 268 S CA -0.750 57.513 58.200 0.105 0.000 1.138 268 S CB 0.413 63.636 63.200 0.037 0.000 0.984 268 S HN 0.673 nan 8.310 nan 0.000 0.474 269 R N 1.813 122.302 120.500 -0.019 0.000 2.615 269 R HA 0.215 4.555 4.340 -0.001 0.000 0.270 269 R C 0.682 176.810 176.300 -0.288 0.000 1.081 269 R CA -0.282 55.626 56.100 -0.320 0.000 1.154 269 R CB 0.270 30.110 30.300 -0.767 0.000 1.063 269 R HN 0.485 nan 8.270 nan 0.000 0.519 270 N N 0.506 118.920 118.700 -0.476 0.000 2.159 270 N HA 0.071 4.810 4.740 -0.001 0.000 0.217 270 N C -1.245 174.103 175.510 -0.270 0.000 1.223 270 N CA -0.183 52.531 53.050 -0.560 0.000 0.896 270 N CB 0.555 38.566 38.487 -0.794 0.000 1.064 270 N HN 0.405 nan 8.380 nan 0.000 0.518 271 F N -3.198 116.590 119.950 -0.270 0.000 2.613 271 F HA 0.677 5.203 4.527 -0.001 0.000 0.314 271 F C 0.995 176.693 175.800 -0.170 0.000 1.075 271 F CA -0.912 56.968 58.000 -0.200 0.000 0.945 271 F CB 0.952 39.842 39.000 -0.184 0.000 1.310 271 F HN -0.107 nan 8.300 nan 0.000 0.467 272 G N 1.805 110.623 108.800 0.031 0.000 2.341 272 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.292 272 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.292 272 G C 0.649 175.461 174.900 -0.147 0.000 1.021 272 G CA 0.747 45.828 45.100 -0.032 0.000 0.905 272 G HN 0.857 nan 8.290 nan 0.000 0.508 273 I N -0.514 119.965 120.570 -0.153 0.000 2.335 273 I HA -0.114 4.056 4.170 -0.001 0.000 0.251 273 I C 1.568 177.630 176.117 -0.092 0.000 1.129 273 I CA 1.650 62.863 61.300 -0.146 0.000 1.402 273 I CB -0.091 37.835 38.000 -0.124 0.000 1.069 273 I HN 0.182 nan 8.210 nan 0.000 0.424 274 D N -0.084 120.278 120.400 -0.064 0.000 2.402 274 D HA 0.033 4.672 4.640 -0.001 0.000 0.216 274 D C 0.113 176.393 176.300 -0.032 0.000 1.128 274 D CA 0.239 54.214 54.000 -0.041 0.000 0.833 274 D CB 0.161 40.943 40.800 -0.029 0.000 0.971 274 D HN 0.178 nan 8.370 nan 0.000 0.503 275 D N 1.847 122.223 120.400 -0.040 0.000 2.443 275 D HA 0.094 4.733 4.640 -0.001 0.000 0.221 275 D C -1.452 174.832 176.300 -0.027 0.000 1.097 275 D CA -2.087 51.900 54.000 -0.023 0.000 0.865 275 D CB 2.059 42.854 40.800 -0.009 0.000 1.034 275 D HN -0.060 nan 8.370 nan 0.000 0.511 276 P HA -0.089 nan 4.420 nan 0.000 0.223 276 P C 0.716 178.018 177.300 0.003 0.000 1.151 276 P CA 0.611 63.706 63.100 -0.009 0.000 0.787 276 P CB 0.720 32.418 31.700 -0.003 0.000 0.788 277 E N -0.582 119.624 120.200 0.010 0.000 2.208 277 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 277 E C 1.858 178.478 176.600 0.033 0.000 0.988 277 E CA 0.762 57.177 56.400 0.025 0.000 0.828 277 E CB -0.651 29.067 29.700 0.030 0.000 0.763 277 E HN 0.227 nan 8.360 nan 0.000 0.478 278 M N 1.218 120.827 119.600 0.015 0.000 2.349 278 M HA -0.046 4.433 4.480 -0.001 0.000 0.266 278 M C 0.909 177.197 176.300 -0.021 0.000 1.076 278 M CA 1.122 56.426 55.300 0.007 0.000 1.126 278 M CB -0.012 32.571 32.600 -0.028 0.000 1.392 278 M HN -0.189 nan 8.290 nan 0.000 0.440 279 D N -0.391 119.995 120.400 -0.024 0.000 2.097 279 D HA -0.050 4.589 4.640 -0.001 0.000 0.197 279 D C 1.977 178.298 176.300 0.035 0.000 0.984 279 D CA 1.695 55.687 54.000 -0.013 0.000 0.826 279 D CB -0.743 40.050 40.800 -0.011 0.000 0.973 279 D HN 0.501 nan 8.370 nan 0.000 0.460 280 G N 0.569 109.395 108.800 0.043 0.000 2.422 280 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 280 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 280 G C 1.852 176.809 174.900 0.096 0.000 1.146 280 G CA 0.811 45.949 45.100 0.064 0.000 0.769 280 G HN 0.233 nan 8.290 nan 0.000 0.547 281 V N 0.789 120.767 119.914 0.107 0.000 2.295 281 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 281 V C 2.900 179.128 176.094 0.223 0.000 1.049 281 V CA 1.559 63.957 62.300 0.164 0.000 1.024 281 V CB -0.414 31.519 31.823 0.184 0.000 0.648 281 V HN 0.343 nan 8.190 nan 0.000 0.447 282 L N -0.823 120.508 121.223 0.181 0.000 2.072 282 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 282 L C 2.788 179.810 176.870 0.253 0.000 1.079 282 L CA 1.490 56.468 54.840 0.229 0.000 0.752 282 L CB -0.521 41.608 42.059 0.116 0.000 0.906 282 L HN 0.201 nan 8.230 nan 0.000 0.436 283 R N -0.648 119.955 120.500 0.173 0.000 2.081 283 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 283 R C 2.496 178.874 176.300 0.130 0.000 1.131 283 R CA 1.541 57.736 56.100 0.158 0.000 0.960 283 R CB -0.374 29.995 30.300 0.115 0.000 0.856 283 R HN 0.263 nan 8.270 nan 0.000 0.436 284 S N 0.485 116.265 115.700 0.133 0.000 2.356 284 S HA -0.189 4.280 4.470 -0.001 0.000 0.223 284 S C 1.382 176.038 174.600 0.093 0.000 1.032 284 S CA 1.190 59.450 58.200 0.100 0.000 1.005 284 S CB -0.386 62.883 63.200 0.114 0.000 0.867 284 S HN 0.540 nan 8.310 nan 0.000 0.449 285 W N 2.572 123.882 121.300 0.016 0.000 2.335 285 W HA -0.218 4.441 4.660 -0.002 0.000 0.311 285 W C 1.799 178.265 176.519 -0.089 0.000 1.213 285 W CA 1.673 59.007 57.345 -0.017 0.000 1.274 285 W CB -0.600 28.881 29.460 0.034 0.000 1.148 285 W HN 0.417 nan 8.180 nan 0.000 0.498 286 Q N 0.422 120.178 119.800 -0.073 0.000 2.124 286 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 286 Q C 2.593 178.271 176.000 -0.536 0.000 0.977 286 Q CA 2.003 57.578 55.803 -0.379 0.000 0.850 286 Q CB -0.650 27.980 28.738 -0.179 0.000 0.901 286 Q HN 0.304 nan 8.270 nan 0.000 0.429 287 A N 0.673 123.329 122.820 -0.275 0.000 1.898 287 A HA -0.246 4.074 4.320 -0.001 0.000 0.216 287 A C 2.040 179.478 177.584 -0.244 0.000 1.181 287 A CA 1.629 53.539 52.037 -0.211 0.000 0.620 287 A CB -0.404 18.553 19.000 -0.072 0.000 0.819 287 A HN 0.244 nan 8.150 nan 0.000 0.442 288 Q N -0.456 119.182 119.800 -0.270 0.000 1.994 288 Q HA 0.111 4.450 4.340 -0.001 0.000 0.198 288 Q C 2.186 177.970 176.000 -0.359 0.000 0.976 288 Q CA 2.085 57.732 55.803 -0.259 0.000 0.828 288 Q CB -0.555 28.056 28.738 -0.211 0.000 0.894 288 Q HN 0.499 nan 8.270 nan 0.000 0.432 289 A N -0.217 122.183 122.820 -0.700 0.000 1.855 289 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 289 A C 1.851 179.204 177.584 -0.386 0.000 1.191 289 A CA 1.423 52.989 52.037 -0.786 0.000 0.613 289 A CB -0.731 17.016 19.000 -2.089 0.000 0.829 289 A HN 0.375 nan 8.150 nan 0.000 0.442 290 L N -0.497 120.424 121.223 -0.503 0.000 1.971 290 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 290 L C 2.451 179.191 176.870 -0.218 0.000 1.083 290 L CA 1.488 56.140 54.840 -0.314 0.000 0.753 290 L CB -1.163 40.491 42.059 -0.675 0.000 0.893 290 L HN 0.168 nan 8.230 nan 0.000 0.436 291 V N -0.795 118.912 119.914 -0.345 0.000 3.026 291 V HA -0.215 3.904 4.120 -0.001 0.000 0.265 291 V C 2.214 178.245 176.094 -0.106 0.000 1.121 291 V CA 1.471 63.658 62.300 -0.189 0.000 1.142 291 V CB -0.711 31.006 31.823 -0.177 0.000 0.730 291 V HN 0.428 nan 8.190 nan 0.000 0.503 292 K N -0.588 119.741 120.400 -0.118 0.000 2.469 292 K HA 0.124 4.443 4.320 -0.001 0.000 0.228 292 K C 2.022 178.594 176.600 -0.046 0.000 1.266 292 K CA 0.163 56.406 56.287 -0.074 0.000 0.775 292 K CB 0.226 32.673 32.500 -0.087 0.000 1.582 292 K HN 0.265 nan 8.250 nan 0.000 0.415 293 E N 1.357 121.532 120.200 -0.042 0.000 2.035 293 E HA -0.243 4.106 4.350 -0.001 0.000 0.204 293 E C 1.530 178.140 176.600 0.016 0.000 1.025 293 E CA 1.947 58.347 56.400 0.000 0.000 0.835 293 E CB -0.100 29.649 29.700 0.082 0.000 0.764 293 E HN 0.281 nan 8.360 nan 0.000 0.457 294 D N 0.154 120.611 120.400 0.095 0.000 2.144 294 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 294 D C 1.845 178.153 176.300 0.014 0.000 0.984 294 D CA 0.904 54.946 54.000 0.070 0.000 0.834 294 D CB -0.150 40.748 40.800 0.164 0.000 0.955 294 D HN 0.093 nan 8.370 nan 0.000 0.465 295 K N 0.943 121.354 120.400 0.019 0.000 2.032 295 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 295 K C 2.053 178.642 176.600 -0.019 0.000 1.048 295 K CA 0.911 57.197 56.287 -0.001 0.000 0.927 295 K CB -0.007 32.491 32.500 -0.003 0.000 0.712 295 K HN -0.095 nan 8.250 nan 0.000 0.441 296 V N 0.839 120.740 119.914 -0.021 0.000 2.332 296 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 296 V C 2.351 178.425 176.094 -0.033 0.000 1.055 296 V CA 1.670 63.954 62.300 -0.026 0.000 1.038 296 V CB -0.244 31.563 31.823 -0.027 0.000 0.651 296 V HN 0.186 nan 8.190 nan 0.000 0.450 297 V N 0.577 120.467 119.914 -0.040 0.000 2.270 297 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 297 V C 2.540 178.600 176.094 -0.056 0.000 1.043 297 V CA 2.112 64.380 62.300 -0.052 0.000 1.014 297 V CB -0.565 31.218 31.823 -0.067 0.000 0.645 297 V HN 0.549 nan 8.190 nan 0.000 0.447 298 V N -1.371 118.507 119.914 -0.060 0.000 2.515 298 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 298 V C 2.107 178.171 176.094 -0.050 0.000 1.058 298 V CA 1.889 64.150 62.300 -0.064 0.000 1.064 298 V CB -0.922 30.856 31.823 -0.075 0.000 0.675 298 V HN 0.608 nan 8.190 nan 0.000 0.461 299 E N 1.347 121.522 120.200 -0.041 0.000 2.106 299 E HA -0.056 4.293 4.350 -0.001 0.000 0.192 299 E C 2.391 178.975 176.600 -0.028 0.000 0.984 299 E CA 1.250 57.631 56.400 -0.032 0.000 0.806 299 E CB -0.299 29.386 29.700 -0.024 0.000 0.750 299 E HN 0.722 nan 8.360 nan 0.000 0.458 300 A N 1.327 124.128 122.820 -0.031 0.000 1.930 300 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 300 A C 2.152 179.716 177.584 -0.032 0.000 1.175 300 A CA 0.814 52.832 52.037 -0.031 0.000 0.627 300 A CB -0.453 18.526 19.000 -0.036 0.000 0.815 300 A HN 0.111 nan 8.150 nan 0.000 0.443 301 I N -0.711 119.836 120.570 -0.038 0.000 2.252 301 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 301 I C 2.513 178.615 176.117 -0.026 0.000 1.102 301 I CA 1.684 62.962 61.300 -0.036 0.000 1.385 301 I CB -0.254 37.717 38.000 -0.048 0.000 1.064 301 I HN 0.363 nan 8.210 nan 0.000 0.414 302 E N 1.534 121.718 120.200 -0.027 0.000 2.110 302 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 302 E C 2.171 178.767 176.600 -0.007 0.000 0.988 302 E CA 1.381 57.771 56.400 -0.017 0.000 0.804 302 E CB -0.074 29.615 29.700 -0.018 0.000 0.745 302 E HN 0.260 nan 8.360 nan 0.000 0.458 303 R N -0.439 120.056 120.500 -0.009 0.000 2.285 303 R HA 0.022 4.362 4.340 -0.001 0.000 0.213 303 R C 1.673 177.977 176.300 0.007 0.000 1.068 303 R CA 0.915 57.014 56.100 -0.002 0.000 1.004 303 R CB -0.022 30.272 30.300 -0.009 0.000 0.873 303 R HN 0.067 nan 8.270 nan 0.000 0.467 304 R N -0.488 120.015 120.500 0.006 0.000 2.362 304 R HA 0.126 4.466 4.340 -0.001 0.000 0.227 304 R C 1.841 178.178 176.300 0.061 0.000 0.905 304 R CA -0.149 55.967 56.100 0.027 0.000 1.067 304 R CB 0.195 30.494 30.300 -0.002 0.000 1.078 304 R HN 0.060 nan 8.270 nan 0.000 0.516 305 R N 1.173 121.693 120.500 0.033 0.000 2.091 305 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 305 R C 1.938 178.259 176.300 0.035 0.000 1.136 305 R CA 1.761 57.876 56.100 0.026 0.000 0.959 305 R CB -0.185 30.118 30.300 0.005 0.000 0.856 305 R HN 0.208 nan 8.270 nan 0.000 0.437 306 A N 0.182 123.027 122.820 0.042 0.000 1.892 306 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 306 A C 2.064 179.674 177.584 0.043 0.000 1.188 306 A CA 1.623 53.681 52.037 0.034 0.000 0.631 306 A CB -1.046 17.977 19.000 0.039 0.000 0.822 306 A HN 0.635 nan 8.150 nan 0.000 0.447 307 Y N 0.946 121.235 120.300 -0.018 0.000 2.145 307 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 307 Y C 2.591 178.479 175.900 -0.019 0.000 1.145 307 Y CA 2.529 60.618 58.100 -0.018 0.000 1.148 307 Y CB -0.310 38.140 38.460 -0.018 0.000 0.981 307 Y HN 0.219 nan 8.280 nan 0.000 0.507 308 V N -1.543 118.462 119.914 0.151 0.000 2.332 308 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 308 V C 1.798 177.867 176.094 -0.041 0.000 1.055 308 V CA 2.286 64.624 62.300 0.064 0.000 1.038 308 V CB -0.898 30.966 31.823 0.069 0.000 0.651 308 V HN 0.481 nan 8.190 nan 0.000 0.450 309 E N 1.187 121.363 120.200 -0.040 0.000 2.072 309 E HA -0.013 4.337 4.350 -0.001 0.000 0.190 309 E C 2.464 179.009 176.600 -0.092 0.000 0.982 309 E CA 1.160 57.527 56.400 -0.056 0.000 0.803 309 E CB -0.434 29.243 29.700 -0.038 0.000 0.755 309 E HN 0.696 nan 8.360 nan 0.000 0.453 310 A N 1.828 124.573 122.820 -0.125 0.000 1.917 310 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 310 A C 1.278 178.747 177.584 -0.191 0.000 1.182 310 A CA 1.122 53.066 52.037 -0.155 0.000 0.633 310 A CB -0.323 18.563 19.000 -0.190 0.000 0.819 310 A HN 0.148 nan 8.150 nan 0.000 0.448 311 N N -1.508 117.031 118.700 -0.268 0.000 2.478 311 N HA 0.380 5.119 4.740 -0.001 0.000 0.275 311 N C 0.316 175.748 175.510 -0.130 0.000 1.221 311 N CA 0.413 53.323 53.050 -0.234 0.000 0.979 311 N CB 0.863 39.133 38.487 -0.362 0.000 1.202 311 N HN 0.151 nan 8.380 nan 0.000 0.564 312 G N 0.595 109.343 108.800 -0.087 0.000 3.882 312 G HA2 0.307 4.266 3.960 -0.001 0.000 0.283 312 G HA3 0.307 4.266 3.960 -0.001 0.000 0.283 312 G C 0.259 175.137 174.900 -0.036 0.000 1.283 312 G CA -0.252 44.815 45.100 -0.055 0.000 1.402 312 G HN 0.421 nan 8.290 nan 0.000 0.618 313 I N 0.842 121.394 120.570 -0.030 0.000 2.416 313 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 313 I C 0.439 176.552 176.117 -0.007 0.000 1.051 313 I CA -0.236 61.062 61.300 -0.004 0.000 1.375 313 I CB 0.882 38.901 38.000 0.032 0.000 1.407 313 I HN 0.093 nan 8.210 nan 0.000 0.516 314 R N 6.476 126.971 120.500 -0.008 0.000 2.711 314 R HA 0.546 4.886 4.340 -0.001 0.000 0.284 314 R C -2.296 173.997 176.300 -0.013 0.000 0.968 314 R CA -1.683 54.408 56.100 -0.014 0.000 0.924 314 R CB 1.124 31.414 30.300 -0.017 0.000 1.162 314 R HN 0.465 nan 8.270 nan 0.000 0.465 315 P HA 0.163 nan 4.420 nan 0.000 0.275 315 P C -1.260 176.028 177.300 -0.020 0.000 1.228 315 P CA -0.443 62.644 63.100 -0.021 0.000 0.786 315 P CB 1.073 32.755 31.700 -0.029 0.000 0.927 316 A N 4.466 127.274 122.820 -0.020 0.000 2.280 316 A HA 0.474 4.793 4.320 -0.001 0.000 0.320 316 A C 0.474 178.046 177.584 -0.020 0.000 1.366 316 A CA -0.722 51.304 52.037 -0.018 0.000 0.938 316 A CB -0.008 18.983 19.000 -0.016 0.000 1.157 316 A HN 0.430 nan 8.150 nan 0.000 0.536 317 M N 2.351 121.940 119.600 -0.019 0.000 2.243 317 M HA 0.346 4.826 4.480 -0.001 0.000 0.341 317 M C -0.026 176.267 176.300 -0.013 0.000 1.130 317 M CA 0.406 55.695 55.300 -0.017 0.000 1.162 317 M CB 0.095 32.684 32.600 -0.019 0.000 1.497 317 M HN 0.547 nan 8.290 nan 0.000 0.456 318 L N 0.498 121.716 121.223 -0.008 0.000 2.299 318 L HA 0.418 4.758 4.340 -0.001 0.000 0.268 318 L C 1.524 178.394 176.870 0.000 0.000 1.012 318 L CA -0.490 54.348 54.840 -0.003 0.000 0.816 318 L CB 1.255 43.315 42.059 0.002 0.000 1.355 318 L HN 0.860 nan 8.230 nan 0.000 0.457 319 S N -0.873 114.827 115.700 0.000 0.000 2.399 319 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 319 S C 1.579 176.184 174.600 0.008 0.000 1.022 319 S CA 1.044 59.244 58.200 -0.001 0.000 0.983 319 S CB -0.920 62.275 63.200 -0.009 0.000 0.803 319 S HN 0.816 nan 8.310 nan 0.000 0.480 320 C N 0.509 119.822 119.300 0.020 0.000 2.546 320 C HA 0.353 4.812 4.460 -0.001 0.000 0.275 320 C C 1.203 176.217 174.990 0.041 0.000 1.393 320 C CA -0.561 58.482 59.018 0.041 0.000 1.703 320 C CB -1.361 26.424 27.740 0.076 0.000 1.710 320 C HN 0.368 nan 8.230 nan 0.000 0.581 321 D N 0.962 121.374 120.400 0.020 0.000 2.349 321 D HA -0.014 4.625 4.640 -0.001 0.000 0.214 321 D C 1.939 178.236 176.300 -0.004 0.000 1.063 321 D CA 0.237 54.241 54.000 0.007 0.000 0.847 321 D CB -0.132 40.664 40.800 -0.007 0.000 0.933 321 D HN 0.691 nan 8.370 nan 0.000 0.513 322 E N 1.467 121.668 120.200 0.002 0.000 2.048 322 E HA -0.251 4.099 4.350 -0.001 0.000 0.202 322 E C 1.976 178.568 176.600 -0.014 0.000 1.021 322 E CA 1.369 57.766 56.400 -0.004 0.000 0.825 322 E CB 0.155 29.858 29.700 0.006 0.000 0.756 322 E HN 0.163 nan 8.360 nan 0.000 0.454 323 A N 1.165 123.986 122.820 0.002 0.000 1.865 323 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 323 A C 2.422 179.972 177.584 -0.057 0.000 1.191 323 A CA 2.444 54.477 52.037 -0.006 0.000 0.623 323 A CB -1.019 18.003 19.000 0.036 0.000 0.826 323 A HN 0.447 nan 8.150 nan 0.000 0.444 324 A N -0.767 122.024 122.820 -0.047 0.000 1.908 324 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 324 A C 2.256 179.767 177.584 -0.121 0.000 1.181 324 A CA 1.941 53.925 52.037 -0.088 0.000 0.627 324 A CB -1.018 17.949 19.000 -0.056 0.000 0.818 324 A HN 0.447 nan 8.150 nan 0.000 0.445 325 V N -0.132 119.730 119.914 -0.087 0.000 2.343 325 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 325 V C 2.651 178.678 176.094 -0.112 0.000 1.051 325 V CA 2.302 64.550 62.300 -0.087 0.000 1.036 325 V CB -0.805 30.984 31.823 -0.056 0.000 0.654 325 V HN 0.534 nan 8.190 nan 0.000 0.451 326 R N -0.572 119.861 120.500 -0.111 0.000 2.081 326 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 326 R C 2.250 178.407 176.300 -0.238 0.000 1.131 326 R CA 1.341 57.366 56.100 -0.125 0.000 0.960 326 R CB -0.535 29.716 30.300 -0.081 0.000 0.856 326 R HN 0.388 nan 8.270 nan 0.000 0.436 327 V N 0.213 119.908 119.914 -0.364 0.000 2.343 327 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 327 V C 2.375 178.161 176.094 -0.513 0.000 1.051 327 V CA 2.062 63.923 62.300 -0.732 0.000 1.036 327 V CB -0.415 30.882 31.823 -0.878 0.000 0.654 327 V HN 0.365 nan 8.190 nan 0.000 0.451 328 S N -0.439 115.076 115.700 -0.309 0.000 2.370 328 S HA -0.234 4.235 4.470 -0.001 0.000 0.226 328 S C 2.159 176.674 174.600 -0.142 0.000 1.033 328 S CA 1.732 59.812 58.200 -0.201 0.000 1.011 328 S CB -0.232 62.879 63.200 -0.149 0.000 0.852 328 S HN 0.586 nan 8.310 nan 0.000 0.457 329 R N 0.322 120.744 120.500 -0.132 0.000 2.090 329 R HA 0.041 4.380 4.340 -0.001 0.000 0.228 329 R C 2.334 178.602 176.300 -0.053 0.000 1.110 329 R CA 1.225 57.280 56.100 -0.076 0.000 0.973 329 R CB -0.201 30.063 30.300 -0.061 0.000 0.869 329 R HN 0.386 nan 8.270 nan 0.000 0.440 330 E N 0.945 121.087 120.200 -0.097 0.000 2.072 330 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 330 E C 2.041 178.683 176.600 0.071 0.000 0.985 330 E CA 0.997 57.392 56.400 -0.008 0.000 0.801 330 E CB -0.112 29.566 29.700 -0.037 0.000 0.750 330 E HN 0.368 nan 8.360 nan 0.000 0.452 331 I N 1.069 121.653 120.570 0.024 0.000 2.226 331 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 331 I C 2.625 178.802 176.117 0.100 0.000 1.100 331 I CA 1.128 62.506 61.300 0.130 0.000 1.374 331 I CB -0.230 37.829 38.000 0.098 0.000 1.057 331 I HN 0.150 nan 8.210 nan 0.000 0.413 332 E N 1.685 121.908 120.200 0.038 0.000 2.038 332 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 332 E C 2.152 178.781 176.600 0.049 0.000 1.000 332 E CA 1.468 57.887 56.400 0.032 0.000 0.803 332 E CB 0.082 29.782 29.700 0.000 0.000 0.750 332 E HN 0.395 nan 8.360 nan 0.000 0.448 333 K N 0.291 120.721 120.400 0.050 0.000 2.044 333 K HA -0.175 4.145 4.320 -0.001 0.000 0.210 333 K C 2.348 178.995 176.600 0.078 0.000 1.049 333 K CA 1.598 57.920 56.287 0.058 0.000 0.927 333 K CB -0.282 32.255 32.500 0.062 0.000 0.713 333 K HN 0.225 nan 8.250 nan 0.000 0.443 334 L N 1.171 122.458 121.223 0.107 0.000 2.079 334 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 334 L C 2.285 179.219 176.870 0.106 0.000 1.081 334 L CA 1.385 56.297 54.840 0.120 0.000 0.752 334 L CB -0.461 41.697 42.059 0.164 0.000 0.896 334 L HN 0.268 nan 8.230 nan 0.000 0.433 335 E N -0.269 119.993 120.200 0.104 0.000 2.047 335 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 335 E C 2.230 178.866 176.600 0.061 0.000 0.987 335 E CA 1.100 57.553 56.400 0.089 0.000 0.799 335 E CB -0.126 29.622 29.700 0.080 0.000 0.752 335 E HN 0.582 nan 8.360 nan 0.000 0.449 336 Q N 0.711 120.542 119.800 0.052 0.000 2.050 336 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 336 Q C 2.455 178.481 176.000 0.043 0.000 0.980 336 Q CA 1.088 56.914 55.803 0.039 0.000 0.840 336 Q CB -0.219 28.538 28.738 0.032 0.000 0.898 336 Q HN 0.291 nan 8.270 nan 0.000 0.424 337 L N 0.618 121.872 121.223 0.052 0.000 2.042 337 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 337 L C 2.464 179.367 176.870 0.054 0.000 1.076 337 L CA 1.396 56.268 54.840 0.054 0.000 0.749 337 L CB -0.430 41.667 42.059 0.064 0.000 0.893 337 L HN 0.320 nan 8.230 nan 0.000 0.432 338 E N -0.031 120.205 120.200 0.060 0.000 2.072 338 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 338 E C 2.260 178.888 176.600 0.047 0.000 0.985 338 E CA 0.969 57.404 56.400 0.058 0.000 0.801 338 E CB 0.011 29.750 29.700 0.064 0.000 0.750 338 E HN 0.456 nan 8.360 nan 0.000 0.452 339 A N 1.000 123.845 122.820 0.041 0.000 1.933 339 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 339 A C 2.306 179.907 177.584 0.027 0.000 1.175 339 A CA 1.643 53.698 52.037 0.030 0.000 0.628 339 A CB -0.569 18.445 19.000 0.023 0.000 0.814 339 A HN 0.370 nan 8.150 nan 0.000 0.444 340 A N -0.175 122.663 122.820 0.030 0.000 1.898 340 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 340 A C 2.211 179.813 177.584 0.029 0.000 1.181 340 A CA 1.661 53.714 52.037 0.027 0.000 0.620 340 A CB -0.466 18.551 19.000 0.029 0.000 0.819 340 A HN 0.587 nan 8.150 nan 0.000 0.442 341 R N -0.356 120.166 120.500 0.036 0.000 2.070 341 R HA 0.004 4.344 4.340 -0.001 0.000 0.232 341 R C 0.840 177.160 176.300 0.034 0.000 1.138 341 R CA 1.791 57.914 56.100 0.038 0.000 0.936 341 R CB -0.335 29.994 30.300 0.048 0.000 0.839 341 R HN 0.626 nan 8.270 nan 0.000 0.429 342 L N 0.000 121.244 121.223 0.034 0.000 2.949 342 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 342 L CA 0.000 54.858 54.840 0.030 0.000 0.813 342 L CB 0.000 42.080 42.059 0.035 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502