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 3gte_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRAXXXX XXXXXLEREV 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 0.000 177.292 177.584 -0.487 0.000 1.274 2 A CA 0.000 51.806 52.037 -0.385 0.000 0.836 2 A CB 0.000 18.617 19.000 -0.639 0.000 0.831 3 T N 1.459 115.659 114.554 -0.590 0.000 2.770 3 T HA 0.653 5.003 4.350 -0.000 0.000 0.297 3 T C -0.958 173.487 174.700 -0.425 0.000 0.997 3 T CA 0.378 62.264 62.100 -0.358 0.000 0.949 3 T CB -0.565 68.207 68.868 -0.160 0.000 0.941 3 T HN 0.367 nan 8.240 nan 0.000 0.457 4 F N 0.812 120.790 119.950 0.046 0.000 2.620 4 F HA 0.590 5.116 4.527 -0.000 0.000 0.320 4 F C -0.178 175.654 175.800 0.054 0.000 1.069 4 F CA -1.467 56.552 58.000 0.032 0.000 0.953 4 F CB 1.783 40.740 39.000 -0.071 0.000 1.322 4 F HN 0.072 nan 8.300 nan 0.000 0.479 5 V N 2.870 122.973 119.914 0.316 0.000 2.288 5 V HA 0.284 4.404 4.120 -0.000 0.000 0.266 5 V C 0.649 176.836 176.094 0.156 0.000 1.048 5 V CA -0.364 62.064 62.300 0.214 0.000 0.842 5 V CB 0.802 32.770 31.823 0.242 0.000 1.064 5 V HN 0.738 nan 8.190 nan 0.000 0.472 6 R N 2.050 122.580 120.500 0.051 0.000 2.153 6 R HA 0.067 4.407 4.340 -0.000 0.000 0.218 6 R C 0.302 176.399 176.300 -0.338 0.000 1.072 6 R CA 0.456 56.509 56.100 -0.079 0.000 0.990 6 R CB 0.117 30.393 30.300 -0.039 0.000 0.889 6 R HN 0.544 nan 8.270 nan 0.000 0.452 7 N N 1.393 119.911 118.700 -0.302 0.000 2.895 7 N HA 0.244 4.983 4.740 -0.000 0.000 0.277 7 N C -0.918 174.044 175.510 -0.912 0.000 1.185 7 N CA 0.231 52.943 53.050 -0.562 0.000 1.106 7 N CB 1.172 39.675 38.487 0.025 0.000 1.422 7 N HN 0.207 nan 8.380 nan 0.000 0.521 8 A N 0.488 122.322 122.820 -1.643 0.000 2.567 8 A HA 0.452 4.772 4.320 -0.000 0.000 0.291 8 A C -1.828 175.212 177.584 -0.907 0.000 1.048 8 A CA -0.932 50.482 52.037 -1.039 0.000 0.661 8 A CB 0.545 19.228 19.000 -0.529 0.000 1.288 8 A HN 0.333 nan 8.150 nan 0.000 0.424 9 W N 0.285 121.447 121.300 -0.230 0.000 2.316 9 W HA 0.633 5.292 4.660 -0.000 0.000 0.311 9 W C -0.618 175.926 176.519 0.041 0.000 1.217 9 W CA 0.671 58.071 57.345 0.092 0.000 1.199 9 W CB 0.771 30.294 29.460 0.105 0.000 1.202 9 W HN 0.580 nan 8.180 nan 0.000 0.528 10 Y N 1.105 121.708 120.300 0.506 0.000 2.499 10 Y HA 0.476 5.026 4.550 -0.000 0.000 0.347 10 Y C -0.037 175.900 175.900 0.061 0.000 0.987 10 Y CA -1.412 56.846 58.100 0.263 0.000 1.044 10 Y CB 1.308 39.784 38.460 0.027 0.000 1.245 10 Y HN -0.071 nan 8.280 nan 0.000 0.461 11 V N 2.731 122.526 119.914 -0.199 0.000 2.530 11 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 11 V C 0.543 176.328 176.094 -0.514 0.000 1.048 11 V CA 0.494 62.345 62.300 -0.748 0.000 0.997 11 V CB 0.917 32.005 31.823 -1.225 0.000 0.987 11 V HN 1.045 nan 8.190 nan 0.000 0.477 12 A N 3.960 126.494 122.820 -0.478 0.000 2.167 12 A HA 0.820 5.140 4.320 -0.000 0.000 0.208 12 A C 0.788 178.166 177.584 -0.342 0.000 1.198 12 A CA 0.740 52.601 52.037 -0.293 0.000 0.863 12 A CB 0.270 19.159 19.000 -0.185 0.000 0.904 12 A HN 1.341 nan 8.150 nan 0.000 0.484 13 A N -1.381 121.088 122.820 -0.585 0.000 2.522 13 A HA 0.567 4.887 4.320 -0.000 0.000 0.291 13 A C -1.486 175.845 177.584 -0.421 0.000 1.039 13 A CA -0.606 51.212 52.037 -0.365 0.000 0.643 13 A CB -0.034 18.842 19.000 -0.206 0.000 1.310 13 A HN 0.246 nan 8.150 nan 0.000 0.436 14 L N 0.838 121.948 121.223 -0.188 0.000 2.357 14 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 14 L C -1.565 175.225 176.870 -0.134 0.000 1.080 14 L CA -2.022 52.720 54.840 -0.164 0.000 0.803 14 L CB 1.571 43.600 42.059 -0.050 0.000 1.174 14 L HN 0.521 nan 8.230 nan 0.000 0.443 15 P HA -0.243 nan 4.420 nan 0.000 0.216 15 P C 1.153 178.415 177.300 -0.063 0.000 1.154 15 P CA 1.252 64.300 63.100 -0.087 0.000 0.865 15 P CB 0.057 31.715 31.700 -0.070 0.000 0.789 16 E N 0.432 120.599 120.200 -0.055 0.000 2.333 16 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 16 E C 1.367 177.941 176.600 -0.043 0.000 1.007 16 E CA 1.206 57.581 56.400 -0.041 0.000 0.845 16 E CB -0.896 28.784 29.700 -0.033 0.000 0.766 16 E HN 0.423 nan 8.360 nan 0.000 0.507 17 E N 0.676 120.841 120.200 -0.059 0.000 2.285 17 E HA 0.094 4.444 4.350 -0.000 0.000 0.194 17 E C 0.592 177.157 176.600 -0.058 0.000 0.997 17 E CA 0.188 56.546 56.400 -0.070 0.000 0.845 17 E CB 0.139 29.776 29.700 -0.105 0.000 0.782 17 E HN 0.277 nan 8.360 nan 0.000 0.491 18 L N 0.693 121.887 121.223 -0.049 0.000 2.334 18 L HA 0.350 4.690 4.340 -0.000 0.000 0.275 18 L C 0.383 177.251 176.870 -0.003 0.000 1.036 18 L CA -0.571 54.254 54.840 -0.025 0.000 0.807 18 L CB 1.510 43.548 42.059 -0.034 0.000 1.231 18 L HN 0.008 nan 8.230 nan 0.000 0.438 19 S N -0.290 115.427 115.700 0.027 0.000 2.815 19 S HA 0.235 4.705 4.470 -0.000 0.000 0.296 19 S C 0.223 174.871 174.600 0.081 0.000 1.224 19 S CA -0.855 57.367 58.200 0.037 0.000 0.938 19 S CB 1.204 64.414 63.200 0.018 0.000 1.285 19 S HN 0.600 nan 8.310 nan 0.000 0.549 20 E N 0.520 120.758 120.200 0.063 0.000 2.418 20 E HA 0.034 4.384 4.350 -0.000 0.000 0.197 20 E C 0.226 176.851 176.600 0.040 0.000 1.026 20 E CA 0.411 56.856 56.400 0.075 0.000 0.862 20 E CB 0.030 29.754 29.700 0.040 0.000 0.799 20 E HN 0.338 nan 8.360 nan 0.000 0.518 21 K N 2.375 122.793 120.400 0.030 0.000 2.267 21 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 21 K C -2.656 173.959 176.600 0.025 0.000 1.078 21 K CA -2.264 54.027 56.287 0.007 0.000 0.903 21 K CB 0.825 33.324 32.500 -0.001 0.000 1.111 21 K HN -0.262 nan 8.250 nan 0.000 0.475 22 P HA -0.094 nan 4.420 nan 0.000 0.265 22 P C -1.095 176.220 177.300 0.025 0.000 1.187 22 P CA -0.278 62.850 63.100 0.048 0.000 0.766 22 P CB 0.437 32.124 31.700 -0.020 0.000 0.820 23 L N 3.121 124.363 121.223 0.032 0.000 2.313 23 L HA 0.686 5.026 4.340 -0.000 0.000 0.283 23 L C 0.076 176.932 176.870 -0.022 0.000 1.013 23 L CA -0.166 54.663 54.840 -0.018 0.000 0.816 23 L CB 1.060 43.089 42.059 -0.049 0.000 1.236 23 L HN 0.423 nan 8.230 nan 0.000 0.419 24 G N 4.288 113.066 108.800 -0.036 0.000 2.319 24 G HA2 0.622 4.582 3.960 -0.000 0.000 0.308 24 G HA3 0.622 4.582 3.960 -0.000 0.000 0.308 24 G C -0.944 173.922 174.900 -0.056 0.000 1.117 24 G CA -0.520 44.560 45.100 -0.034 0.000 0.903 24 G HN 0.760 nan 8.290 nan 0.000 0.436 25 R N 1.035 121.495 120.500 -0.066 0.000 2.626 25 R HA 0.521 4.861 4.340 -0.000 0.000 0.274 25 R C -0.832 175.437 176.300 -0.052 0.000 1.031 25 R CA -0.480 55.577 56.100 -0.072 0.000 0.898 25 R CB 1.654 31.854 30.300 -0.168 0.000 1.222 25 R HN 0.465 nan 8.270 nan 0.000 0.455 26 T N 4.832 119.406 114.554 0.034 0.000 2.799 26 T HA 0.516 4.866 4.350 -0.000 0.000 0.286 26 T C -0.486 174.242 174.700 0.046 0.000 0.973 26 T CA -0.351 61.756 62.100 0.012 0.000 1.035 26 T CB 0.576 69.460 68.868 0.026 0.000 0.932 26 T HN 0.230 nan 8.240 nan 0.000 0.469 27 I N 4.353 124.850 120.570 -0.122 0.000 2.466 27 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 27 I C 0.504 176.376 176.117 -0.408 0.000 1.026 27 I CA -0.918 60.247 61.300 -0.226 0.000 1.078 27 I CB 1.579 39.415 38.000 -0.274 0.000 1.249 27 I HN 0.713 nan 8.210 nan 0.000 0.429 28 L N 6.468 127.288 121.223 -0.670 0.000 3.739 28 L HA -0.258 4.082 4.340 -0.000 0.000 0.442 28 L C 0.023 176.595 176.870 -0.497 0.000 1.241 28 L CA 0.445 54.624 54.840 -1.103 0.000 0.819 28 L CB -1.608 39.883 42.059 -0.946 0.000 1.679 28 L HN 0.780 nan 8.230 nan 0.000 0.889 29 D N -1.190 119.065 120.400 -0.242 0.000 3.012 29 D HA -0.140 4.500 4.640 -0.000 0.000 0.222 29 D C 0.472 176.748 176.300 -0.040 0.000 1.167 29 D CA 1.772 55.760 54.000 -0.019 0.000 0.854 29 D CB -0.640 40.257 40.800 0.161 0.000 1.107 29 D HN 0.601 nan 8.370 nan 0.000 0.421 30 T N 1.406 115.894 114.554 -0.110 0.000 2.815 30 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 30 T C -2.426 172.202 174.700 -0.119 0.000 1.000 30 T CA -1.197 60.847 62.100 -0.093 0.000 0.958 30 T CB 2.868 71.658 68.868 -0.129 0.000 0.944 30 T HN -0.102 nan 8.240 nan 0.000 0.442 31 P HA 0.378 nan 4.420 nan 0.000 0.282 31 P C -0.961 176.291 177.300 -0.080 0.000 1.262 31 P CA -0.404 62.661 63.100 -0.059 0.000 0.773 31 P CB 0.875 32.561 31.700 -0.023 0.000 0.879 32 L N 2.415 123.574 121.223 -0.106 0.000 2.341 32 L HA 0.766 5.106 4.340 -0.000 0.000 0.267 32 L C 0.231 177.081 176.870 -0.033 0.000 1.009 32 L CA -1.199 53.575 54.840 -0.109 0.000 0.819 32 L CB 2.203 44.126 42.059 -0.226 0.000 1.323 32 L HN 0.295 nan 8.230 nan 0.000 0.425 33 A N 3.422 126.260 122.820 0.030 0.000 2.267 33 A HA 0.761 5.081 4.320 -0.000 0.000 0.315 33 A C -0.844 176.836 177.584 0.160 0.000 1.297 33 A CA -0.370 51.722 52.037 0.091 0.000 0.865 33 A CB 0.378 19.449 19.000 0.118 0.000 1.165 33 A HN 0.608 nan 8.150 nan 0.000 0.513 34 L N 3.743 125.038 121.223 0.119 0.000 2.313 34 L HA 0.743 5.083 4.340 -0.000 0.000 0.283 34 L C -0.556 176.426 176.870 0.186 0.000 1.013 34 L CA -0.771 54.118 54.840 0.082 0.000 0.816 34 L CB 1.007 43.051 42.059 -0.025 0.000 1.236 34 L HN 0.846 nan 8.230 nan 0.000 0.419 35 Y N 0.885 121.185 120.300 -0.000 0.000 2.656 35 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 35 Y C -1.151 174.755 175.900 0.011 0.000 1.179 35 Y CA -1.424 56.678 58.100 0.003 0.000 1.050 35 Y CB 1.462 39.933 38.460 0.018 0.000 1.308 35 Y HN 0.468 nan 8.280 nan 0.000 0.456 36 R N 2.366 122.928 120.500 0.103 0.000 2.338 36 R HA 0.411 4.751 4.340 -0.000 0.000 0.317 36 R C -0.953 175.421 176.300 0.124 0.000 0.968 36 R CA -0.436 55.674 56.100 0.017 0.000 0.849 36 R CB 1.284 31.593 30.300 0.016 0.000 1.128 36 R HN 0.946 nan 8.270 nan 0.000 0.448 37 Q N 4.152 123.991 119.800 0.065 0.000 2.396 37 Q HA 0.125 4.465 4.340 -0.000 0.000 0.221 37 Q C -1.739 174.299 176.000 0.063 0.000 1.025 37 Q CA -1.680 54.197 55.803 0.123 0.000 0.946 37 Q CB 0.555 29.346 28.738 0.088 0.000 1.224 37 Q HN 0.463 nan 8.270 nan 0.000 0.539 38 P HA -0.202 nan 4.420 nan 0.000 0.216 38 P C 0.242 177.547 177.300 0.008 0.000 1.150 38 P CA 1.514 64.622 63.100 0.013 0.000 0.843 38 P CB 0.048 31.741 31.700 -0.012 0.000 0.787 39 D N -1.926 118.479 120.400 0.009 0.000 2.336 39 D HA 0.060 4.700 4.640 -0.000 0.000 0.229 39 D C 1.402 177.704 176.300 0.004 0.000 1.061 39 D CA 0.627 54.630 54.000 0.005 0.000 0.875 39 D CB -1.039 39.765 40.800 0.007 0.000 0.904 39 D HN 0.245 nan 8.370 nan 0.000 0.525 40 G N -0.616 108.187 108.800 0.005 0.000 2.205 40 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 40 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 40 G C 0.224 175.117 174.900 -0.011 0.000 0.980 40 G CA 0.236 45.335 45.100 -0.001 0.000 0.632 40 G HN 0.405 nan 8.290 nan 0.000 0.533 41 V N 1.593 121.499 119.914 -0.013 0.000 2.555 41 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 41 V C 1.197 177.249 176.094 -0.070 0.000 1.044 41 V CA -0.509 61.774 62.300 -0.028 0.000 1.026 41 V CB 1.643 33.458 31.823 -0.015 0.000 0.981 41 V HN 0.251 nan 8.190 nan 0.000 0.480 42 V N 4.740 124.606 119.914 -0.081 0.000 2.614 42 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 42 V C 0.605 176.581 176.094 -0.196 0.000 1.049 42 V CA 0.092 62.307 62.300 -0.142 0.000 1.038 42 V CB 1.187 32.956 31.823 -0.090 0.000 0.980 42 V HN 1.054 nan 8.190 nan 0.000 0.481 43 A N 4.123 126.696 122.820 -0.413 0.000 2.380 43 A HA 0.953 5.273 4.320 -0.000 0.000 0.315 43 A C -0.294 177.120 177.584 -0.283 0.000 1.101 43 A CA -0.367 51.431 52.037 -0.399 0.000 0.771 43 A CB 1.818 20.415 19.000 -0.672 0.000 1.287 43 A HN 1.391 nan 8.150 nan 0.000 0.436 44 A N 1.996 124.790 122.820 -0.043 0.000 2.457 44 A HA 0.644 4.964 4.320 -0.000 0.000 0.283 44 A C -0.923 176.796 177.584 0.226 0.000 1.166 44 A CA -0.236 51.843 52.037 0.071 0.000 0.740 44 A CB 0.241 19.289 19.000 0.080 0.000 1.181 44 A HN 0.749 nan 8.150 nan 0.000 0.446 45 L N 1.746 123.104 121.223 0.225 0.000 2.322 45 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 45 L C -0.203 176.820 176.870 0.255 0.000 1.012 45 L CA -1.276 53.716 54.840 0.254 0.000 0.815 45 L CB 1.684 43.844 42.059 0.168 0.000 1.295 45 L HN 0.668 nan 8.230 nan 0.000 0.438 46 L N 1.363 122.772 121.223 0.309 0.000 2.462 46 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 46 L C 0.482 177.408 176.870 0.093 0.000 1.166 46 L CA 0.387 55.389 54.840 0.271 0.000 0.880 46 L CB 0.073 42.271 42.059 0.231 0.000 1.142 46 L HN 0.475 nan 8.230 nan 0.000 0.473 47 D N 5.905 126.339 120.400 0.057 0.000 2.982 47 D HA 0.152 4.792 4.640 -0.000 0.000 0.238 47 D C -0.606 175.716 176.300 0.037 0.000 1.168 47 D CA 0.463 54.481 54.000 0.031 0.000 0.947 47 D CB -0.678 40.131 40.800 0.014 0.000 1.147 47 D HN 0.464 nan 8.370 nan 0.000 0.450 48 I N 0.894 121.489 120.570 0.042 0.000 2.563 48 I HA 0.080 4.250 4.170 -0.000 0.000 0.281 48 I C -0.155 176.035 176.117 0.121 0.000 1.110 48 I CA -0.942 60.412 61.300 0.090 0.000 1.073 48 I CB 1.516 39.542 38.000 0.043 0.000 1.215 48 I HN -0.020 nan 8.210 nan 0.000 0.460 49 C N 7.876 127.275 119.300 0.165 0.000 2.611 49 C HA 0.105 4.565 4.460 -0.000 0.000 0.416 49 C C -0.730 174.431 174.990 0.285 0.000 1.366 49 C CA -0.611 58.512 59.018 0.175 0.000 1.761 49 C CB 0.481 28.386 27.740 0.275 0.000 2.619 49 C HN 0.611 nan 8.230 nan 0.000 0.606 50 P HA -0.124 nan 4.420 nan 0.000 0.220 50 P C 1.305 178.744 177.300 0.232 0.000 1.148 50 P CA 1.428 64.692 63.100 0.274 0.000 0.803 50 P CB -0.215 31.636 31.700 0.251 0.000 0.782 51 H N -0.006 119.121 119.070 0.093 0.000 2.300 51 H HA 0.102 4.658 4.556 -0.000 0.000 0.302 51 H C 0.987 176.147 175.328 -0.279 0.000 1.049 51 H CA 1.159 57.171 56.048 -0.060 0.000 1.254 51 H CB 0.275 30.018 29.762 -0.032 0.000 1.396 51 H HN -0.116 nan 8.280 nan 0.000 0.518 52 R N -0.868 119.355 120.500 -0.463 0.000 2.596 52 R HA 0.118 4.458 4.340 -0.000 0.000 0.369 52 R C -0.546 175.528 176.300 -0.377 0.000 1.042 52 R CA 0.069 55.751 56.100 -0.697 0.000 1.120 52 R CB 0.606 30.556 30.300 -0.583 0.000 1.353 52 R HN 0.453 nan 8.270 nan 0.000 0.564 53 F N -1.287 118.717 119.950 0.091 0.000 2.884 53 F HA -0.294 4.233 4.527 -0.000 0.000 0.294 53 F C 0.747 176.604 175.800 0.095 0.000 0.723 53 F CA -0.028 58.022 58.000 0.083 0.000 1.294 53 F CB -1.791 37.240 39.000 0.052 0.000 1.551 53 F HN 0.159 nan 8.300 nan 0.000 0.363 54 A N 1.313 124.307 122.820 0.291 0.000 2.406 54 A HA 0.421 4.741 4.320 -0.000 0.000 0.243 54 A C -1.785 175.881 177.584 0.137 0.000 1.082 54 A CA -0.739 51.412 52.037 0.190 0.000 0.786 54 A CB -0.124 19.012 19.000 0.228 0.000 1.029 54 A HN 0.051 nan 8.150 nan 0.000 0.495 55 P HA 0.166 nan 4.420 nan 0.000 0.279 55 P C 0.496 177.824 177.300 0.047 0.000 1.318 55 P CA -0.025 63.103 63.100 0.046 0.000 0.819 55 P CB 0.552 32.261 31.700 0.014 0.000 0.927 56 L N 2.841 124.093 121.223 0.048 0.000 2.191 56 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 56 L C 2.499 179.377 176.870 0.014 0.000 1.103 56 L CA 1.924 56.789 54.840 0.041 0.000 0.769 56 L CB -0.891 41.167 42.059 -0.001 0.000 0.908 56 L HN 0.372 nan 8.230 nan 0.000 0.438 57 S N -1.637 114.070 115.700 0.011 0.000 2.500 57 S HA -0.156 4.314 4.470 -0.000 0.000 0.239 57 S C 1.246 175.840 174.600 -0.010 0.000 0.989 57 S CA 1.060 59.261 58.200 0.001 0.000 0.951 57 S CB -0.284 62.919 63.200 0.004 0.000 0.759 57 S HN 0.374 nan 8.310 nan 0.000 0.523 58 D N 1.544 121.942 120.400 -0.005 0.000 2.339 58 D HA 0.295 4.935 4.640 -0.000 0.000 0.217 58 D C 1.039 177.335 176.300 -0.007 0.000 1.050 58 D CA 0.306 54.300 54.000 -0.011 0.000 0.856 58 D CB 0.127 40.917 40.800 -0.016 0.000 0.922 58 D HN 0.530 nan 8.370 nan 0.000 0.518 59 G N 0.466 109.265 108.800 -0.002 0.000 2.532 59 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 59 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 59 G C 0.147 175.031 174.900 -0.027 0.000 1.349 59 G CA -0.543 44.559 45.100 0.003 0.000 1.038 59 G HN 0.176 nan 8.290 nan 0.000 0.518 60 I N -3.045 117.512 120.570 -0.022 0.000 3.108 60 I HA 0.661 4.831 4.170 -0.000 0.000 0.312 60 I C -1.185 174.901 176.117 -0.051 0.000 1.095 60 I CA -1.274 60.003 61.300 -0.039 0.000 1.000 60 I CB 1.979 39.969 38.000 -0.018 0.000 1.229 60 I HN 0.163 nan 8.210 nan 0.000 0.454 61 L N 3.276 124.461 121.223 -0.062 0.000 2.326 61 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 61 L C -0.261 176.597 176.870 -0.021 0.000 1.092 61 L CA -0.155 54.652 54.840 -0.054 0.000 0.810 61 L CB 1.416 43.444 42.059 -0.052 0.000 1.153 61 L HN 0.395 nan 8.230 nan 0.000 0.439 62 V N 4.616 124.531 119.914 0.001 0.000 2.409 62 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 62 V C -0.216 175.863 176.094 -0.026 0.000 1.017 62 V CA -0.817 61.482 62.300 -0.001 0.000 0.841 62 V CB 1.229 33.066 31.823 0.022 0.000 1.003 62 V HN 0.865 nan 8.190 nan 0.000 0.426 63 N N 4.052 122.707 118.700 -0.076 0.000 2.754 63 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 63 N C 1.159 176.456 175.510 -0.355 0.000 1.093 63 N CA 1.350 54.307 53.050 -0.155 0.000 0.699 63 N CB -1.141 37.286 38.487 -0.101 0.000 1.016 63 N HN 1.526 nan 8.380 nan 0.000 0.552 64 G N -1.283 107.388 108.800 -0.215 0.000 2.184 64 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 64 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 64 G C -0.181 174.629 174.900 -0.149 0.000 0.975 64 G CA 0.890 45.875 45.100 -0.191 0.000 0.642 64 G HN 0.793 nan 8.290 nan 0.000 0.536 65 H N -1.143 117.963 119.070 0.060 0.000 2.469 65 H HA 0.567 5.123 4.556 -0.000 0.000 0.342 65 H C -0.044 175.297 175.328 0.021 0.000 1.115 65 H CA -1.175 54.920 56.048 0.078 0.000 1.204 65 H CB 1.957 31.754 29.762 0.058 0.000 1.492 65 H HN 0.169 nan 8.280 nan 0.000 0.499 66 L N 3.011 124.314 121.223 0.133 0.000 2.418 66 L HA 0.078 4.418 4.340 -0.000 0.000 0.274 66 L C 0.003 176.969 176.870 0.161 0.000 1.135 66 L CA 0.231 55.057 54.840 -0.022 0.000 0.870 66 L CB 0.563 42.493 42.059 -0.215 0.000 1.154 66 L HN 0.655 nan 8.230 nan 0.000 0.462 67 Q N 5.350 125.209 119.800 0.099 0.000 2.303 67 Q HA 0.219 4.559 4.340 -0.000 0.000 0.257 67 Q C -0.699 175.401 176.000 0.166 0.000 0.941 67 Q CA -0.687 55.198 55.803 0.137 0.000 0.931 67 Q CB 1.159 29.949 28.738 0.086 0.000 1.215 67 Q HN 0.877 nan 8.270 nan 0.000 0.437 68 C N 7.126 126.584 119.300 0.262 0.000 2.634 68 C HA 0.180 4.640 4.460 -0.000 0.000 0.418 68 C C -0.904 174.200 174.990 0.191 0.000 1.373 68 C CA -1.266 57.911 59.018 0.266 0.000 1.756 68 C CB 0.204 28.174 27.740 0.384 0.000 2.589 68 C HN 0.778 nan 8.230 nan 0.000 0.602 69 P HA -0.086 nan 4.420 nan 0.000 0.237 69 P C 0.971 178.347 177.300 0.126 0.000 1.178 69 P CA 1.386 64.543 63.100 0.096 0.000 0.766 69 P CB -0.069 31.655 31.700 0.040 0.000 0.876 70 Y N 0.490 120.789 120.300 -0.002 0.000 2.190 70 Y HA -0.058 4.493 4.550 0.000 0.000 0.290 70 Y C 1.467 177.154 175.900 -0.355 0.000 1.115 70 Y CA 0.881 58.874 58.100 -0.177 0.000 1.107 70 Y CB 0.187 38.587 38.460 -0.101 0.000 1.033 70 Y HN 0.026 nan 8.280 nan 0.000 0.502 71 H N -1.390 117.832 119.070 0.253 0.000 2.785 71 H HA 0.291 4.847 4.556 0.000 0.000 0.268 71 H C 0.959 176.439 175.328 0.253 0.000 1.153 71 H CA 0.439 56.599 56.048 0.186 0.000 1.111 71 H CB 1.039 30.828 29.762 0.044 0.000 1.633 71 H HN 0.523 nan 8.280 nan 0.000 0.576 72 G N 0.840 109.789 108.800 0.248 0.000 2.159 72 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.256 72 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.256 72 G C 0.189 175.136 174.900 0.078 0.000 0.977 72 G CA -0.058 45.130 45.100 0.147 0.000 0.652 72 G HN 0.296 nan 8.290 nan 0.000 0.531 73 L N 0.552 121.825 121.223 0.084 0.000 2.485 73 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 73 L C 0.738 177.467 176.870 -0.236 0.000 1.207 73 L CA 0.529 55.289 54.840 -0.134 0.000 0.855 73 L CB 0.383 42.371 42.059 -0.118 0.000 1.114 73 L HN 0.306 nan 8.230 nan 0.000 0.485 74 E N 2.489 122.427 120.200 -0.437 0.000 2.212 74 E HA 0.581 4.931 4.350 -0.000 0.000 0.268 74 E C -1.480 174.725 176.600 -0.658 0.000 0.902 74 E CA -0.573 55.644 56.400 -0.306 0.000 0.779 74 E CB 2.046 31.715 29.700 -0.052 0.000 1.172 74 E HN 0.205 nan 8.360 nan 0.000 0.409 75 F N 0.924 120.906 119.950 0.053 0.000 2.577 75 F HA 0.257 4.784 4.527 0.000 0.000 0.318 75 F C 0.174 176.030 175.800 0.094 0.000 1.065 75 F CA -1.115 56.914 58.000 0.049 0.000 0.929 75 F CB 1.353 40.413 39.000 0.098 0.000 1.237 75 F HN 0.392 nan 8.300 nan 0.000 0.468 76 D N -0.141 120.402 120.400 0.238 0.000 2.478 76 D HA 0.358 4.998 4.640 -0.000 0.000 0.263 76 D C 1.342 177.834 176.300 0.319 0.000 1.153 76 D CA -0.614 53.563 54.000 0.294 0.000 1.038 76 D CB 0.511 41.407 40.800 0.161 0.000 1.120 76 D HN 0.614 nan 8.370 nan 0.000 0.564 77 G N -1.271 107.695 108.800 0.275 0.000 2.479 77 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 77 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 77 G C 1.241 176.222 174.900 0.135 0.000 1.115 77 G CA 0.545 45.752 45.100 0.178 0.000 0.757 77 G HN 0.632 nan 8.290 nan 0.000 0.560 78 G N -0.890 107.991 108.800 0.135 0.000 2.985 78 G HA2 0.377 4.337 3.960 -0.000 0.000 0.209 78 G HA3 0.377 4.337 3.960 -0.000 0.000 0.209 78 G C 1.239 176.204 174.900 0.107 0.000 1.165 78 G CA 0.512 45.672 45.100 0.099 0.000 0.776 78 G HN 1.346 nan 8.290 nan 0.000 0.541 79 G N -0.878 108.020 108.800 0.163 0.000 2.175 79 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 79 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 79 G C 0.316 175.372 174.900 0.259 0.000 0.982 79 G CA 0.327 45.528 45.100 0.169 0.000 0.641 79 G HN 0.719 nan 8.290 nan 0.000 0.527 80 Q N 0.448 120.372 119.800 0.207 0.000 2.297 80 Q HA 0.423 4.763 4.340 -0.000 0.000 0.267 80 Q C 0.791 176.886 176.000 0.160 0.000 1.006 80 Q CA -0.203 55.697 55.803 0.160 0.000 0.896 80 Q CB 0.522 29.307 28.738 0.078 0.000 1.186 80 Q HN 0.564 nan 8.270 nan 0.000 0.392 81 C N 5.294 124.654 119.300 0.100 0.000 2.627 81 C HA 0.244 4.704 4.460 -0.000 0.000 0.404 81 C C 1.400 176.276 174.990 -0.189 0.000 1.340 81 C CA -0.166 58.733 59.018 -0.198 0.000 1.758 81 C CB -0.932 26.689 27.740 -0.198 0.000 2.501 81 C HN 0.808 nan 8.230 nan 0.000 0.588 82 V N 3.525 123.278 119.914 -0.268 0.000 3.578 82 V HA 0.394 4.514 4.120 -0.000 0.000 0.290 82 V C 0.547 176.580 176.094 -0.101 0.000 1.376 82 V CA 0.503 62.676 62.300 -0.211 0.000 1.083 82 V CB -1.055 30.534 31.823 -0.390 0.000 0.911 82 V HN 0.952 nan 8.190 nan 0.000 0.433 83 H N 1.211 120.120 119.070 -0.269 0.000 3.137 83 H HA 0.407 4.963 4.556 -0.000 0.000 0.336 83 H C -1.938 173.257 175.328 -0.222 0.000 1.055 83 H CA -0.324 55.601 56.048 -0.205 0.000 1.349 83 H CB 2.023 31.688 29.762 -0.161 0.000 1.939 83 H HN 0.322 nan 8.280 nan 0.000 0.487 84 N N 6.504 124.788 118.700 -0.693 0.000 2.573 84 N HA 0.198 4.938 4.740 -0.000 0.000 0.262 84 N C -2.205 172.846 175.510 -0.765 0.000 1.029 84 N CA -2.172 50.543 53.050 -0.558 0.000 0.882 84 N CB 1.850 40.158 38.487 -0.299 0.000 1.204 84 N HN 0.366 nan 8.380 nan 0.000 0.519 85 P HA 0.018 nan 4.420 nan 0.000 0.247 85 P C -0.689 176.215 177.300 -0.661 0.000 1.225 85 P CA 0.551 63.223 63.100 -0.713 0.000 0.768 85 P CB -0.045 31.335 31.700 -0.533 0.000 1.020 86 H N -0.325 118.627 119.070 -0.197 0.000 2.472 86 H HA 0.412 4.968 4.556 -0.000 0.000 0.338 86 H C 1.509 176.761 175.328 -0.126 0.000 1.133 86 H CA 0.228 56.190 56.048 -0.144 0.000 1.216 86 H CB 1.347 31.009 29.762 -0.168 0.000 1.497 86 H HN 0.086 nan 8.280 nan 0.000 0.500 87 G N 3.011 111.826 108.800 0.025 0.000 2.611 87 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.301 87 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.301 87 G C 0.981 175.861 174.900 -0.033 0.000 1.233 87 G CA 0.859 45.952 45.100 -0.010 0.000 0.993 87 G HN 0.776 nan 8.290 nan 0.000 0.553 88 N N 2.008 120.685 118.700 -0.037 0.000 2.571 88 N HA 0.353 5.093 4.740 -0.000 0.000 0.189 88 N C 1.821 177.296 175.510 -0.057 0.000 1.154 88 N CA 1.652 54.678 53.050 -0.039 0.000 0.907 88 N CB -0.324 38.144 38.487 -0.033 0.000 0.977 88 N HN 2.327 nan 8.380 nan 0.000 0.449 89 G N -1.215 107.535 108.800 -0.084 0.000 2.203 89 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.263 89 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.263 89 G C 0.302 175.136 174.900 -0.111 0.000 1.012 89 G CA 0.291 45.312 45.100 -0.133 0.000 0.749 89 G HN 0.861 nan 8.290 nan 0.000 0.512 90 A N -0.354 122.417 122.820 -0.081 0.000 2.483 90 A HA 0.636 4.956 4.320 -0.000 0.000 0.238 90 A C 0.949 178.487 177.584 -0.077 0.000 1.070 90 A CA 0.387 52.385 52.037 -0.064 0.000 0.770 90 A CB 0.247 19.219 19.000 -0.047 0.000 1.008 90 A HN 0.580 nan 8.150 nan 0.000 0.497 91 R N 2.231 122.695 120.500 -0.062 0.000 2.564 91 R HA 0.265 4.605 4.340 -0.000 0.000 0.282 91 R C -2.535 173.747 176.300 -0.031 0.000 1.573 91 R CA -1.255 54.808 56.100 -0.061 0.000 1.588 91 R CB 0.702 30.959 30.300 -0.073 0.000 1.154 91 R HN 0.670 nan 8.270 nan 0.000 0.606 92 P HA 0.071 nan 4.420 nan 0.000 0.272 92 P C 0.555 177.861 177.300 0.011 0.000 1.240 92 P CA -0.145 62.952 63.100 -0.006 0.000 0.791 92 P CB 1.001 32.697 31.700 -0.005 0.000 0.978 93 A N 1.747 124.578 122.820 0.017 0.000 2.024 93 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 93 A C 2.157 179.769 177.584 0.047 0.000 1.164 93 A CA 2.116 54.171 52.037 0.030 0.000 0.643 93 A CB -1.598 17.416 19.000 0.024 0.000 0.806 93 A HN 0.694 nan 8.150 nan 0.000 0.451 94 S N -0.345 115.382 115.700 0.044 0.000 2.500 94 S HA 0.006 4.476 4.470 -0.000 0.000 0.239 94 S C 1.356 176.011 174.600 0.092 0.000 0.989 94 S CA 1.188 59.425 58.200 0.061 0.000 0.951 94 S CB -0.512 62.717 63.200 0.048 0.000 0.759 94 S HN 0.496 nan 8.310 nan 0.000 0.523 95 L N 0.783 122.062 121.223 0.094 0.000 2.592 95 L HA 0.246 4.586 4.340 -0.000 0.000 0.227 95 L C 0.094 177.125 176.870 0.268 0.000 1.127 95 L CA -0.280 54.650 54.840 0.151 0.000 0.884 95 L CB -0.465 41.637 42.059 0.070 0.000 1.065 95 L HN 0.217 nan 8.230 nan 0.000 0.457 96 N N 0.476 119.294 118.700 0.197 0.000 2.530 96 N HA 0.189 4.928 4.740 -0.000 0.000 0.277 96 N C -0.450 175.163 175.510 0.171 0.000 1.168 96 N CA 0.011 53.198 53.050 0.229 0.000 0.979 96 N CB 2.588 41.153 38.487 0.131 0.000 1.141 96 N HN -0.205 nan 8.380 nan 0.000 0.459 97 V N 1.156 121.136 119.914 0.109 0.000 2.769 97 V HA 0.342 4.462 4.120 -0.000 0.000 0.312 97 V C 0.283 176.362 176.094 -0.025 0.000 1.058 97 V CA -1.050 61.226 62.300 -0.039 0.000 0.952 97 V CB 1.632 33.269 31.823 -0.310 0.000 1.019 97 V HN 0.668 nan 8.190 nan 0.000 0.445 98 R N 3.325 123.796 120.500 -0.047 0.000 2.522 98 R HA 0.250 4.590 4.340 -0.000 0.000 0.284 98 R C -0.255 175.974 176.300 -0.118 0.000 1.032 98 R CA 0.435 56.457 56.100 -0.130 0.000 1.049 98 R CB 0.455 30.625 30.300 -0.217 0.000 0.956 98 R HN 0.782 nan 8.270 nan 0.000 0.422 99 S N 3.958 119.568 115.700 -0.149 0.000 2.482 99 S HA 0.514 4.984 4.470 -0.000 0.000 0.303 99 S C -1.138 173.388 174.600 -0.123 0.000 1.091 99 S CA -0.730 57.459 58.200 -0.018 0.000 1.057 99 S CB 0.541 63.764 63.200 0.037 0.000 1.031 99 S HN 0.428 nan 8.310 nan 0.000 0.485 100 F N 3.765 123.744 119.950 0.049 0.000 2.422 100 F HA 0.473 5.000 4.527 0.000 0.000 0.333 100 F C -1.969 173.890 175.800 0.098 0.000 1.095 100 F CA -2.194 55.849 58.000 0.071 0.000 1.038 100 F CB 0.670 39.711 39.000 0.070 0.000 1.156 100 F HN 0.374 nan 8.300 nan 0.000 0.483 101 P HA 0.120 nan 4.420 nan 0.000 0.263 101 P C -1.043 176.509 177.300 0.421 0.000 1.195 101 P CA 0.142 63.403 63.100 0.267 0.000 0.762 101 P CB 0.860 32.646 31.700 0.143 0.000 0.799 102 V N 5.066 125.202 119.914 0.371 0.000 2.760 102 V HA 0.586 4.706 4.120 -0.000 0.000 0.309 102 V C -1.300 174.946 176.094 0.253 0.000 1.077 102 V CA -0.720 61.793 62.300 0.355 0.000 0.910 102 V CB 2.483 34.420 31.823 0.189 0.000 1.008 102 V HN 0.156 nan 8.190 nan 0.000 0.424 103 V N 5.600 125.647 119.914 0.221 0.000 2.623 103 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 103 V C -0.397 175.752 176.094 0.091 0.000 1.054 103 V CA -0.578 61.757 62.300 0.060 0.000 0.882 103 V CB 1.858 33.580 31.823 -0.167 0.000 1.002 103 V HN 0.990 nan 8.190 nan 0.000 0.424 104 E N 5.212 125.437 120.200 0.043 0.000 2.115 104 E HA 0.627 4.977 4.350 -0.000 0.000 0.282 104 E C -0.411 176.215 176.600 0.043 0.000 0.987 104 E CA -0.531 55.890 56.400 0.036 0.000 0.797 104 E CB 0.919 30.617 29.700 -0.004 0.000 1.086 104 E HN 0.639 nan 8.360 nan 0.000 0.397 105 R N 3.765 124.329 120.500 0.106 0.000 2.604 105 R HA 0.145 4.485 4.340 -0.000 0.000 0.270 105 R C -1.145 175.240 176.300 0.142 0.000 1.052 105 R CA -0.378 55.776 56.100 0.090 0.000 0.902 105 R CB 1.004 31.323 30.300 0.031 0.000 1.233 105 R HN 0.561 nan 8.270 nan 0.000 0.455 106 D N 2.644 123.101 120.400 0.095 0.000 2.751 106 D HA -0.240 4.400 4.640 -0.000 0.000 0.233 106 D C 0.059 176.390 176.300 0.052 0.000 1.149 106 D CA 1.519 55.583 54.000 0.107 0.000 0.682 106 D CB -1.143 39.785 40.800 0.212 0.000 1.068 106 D HN 1.026 nan 8.370 nan 0.000 0.429 107 A N -1.298 121.527 122.820 0.009 0.000 2.822 107 A HA -0.175 4.145 4.320 -0.000 0.000 0.287 107 A C 0.154 177.669 177.584 -0.116 0.000 1.479 107 A CA 1.390 53.404 52.037 -0.040 0.000 0.779 107 A CB -1.667 17.317 19.000 -0.026 0.000 1.022 107 A HN 0.515 nan 8.150 nan 0.000 0.532 108 L N -0.818 120.316 121.223 -0.149 0.000 2.434 108 L HA 0.617 4.957 4.340 -0.000 0.000 0.260 108 L C -0.320 176.340 176.870 -0.350 0.000 0.983 108 L CA -1.101 53.514 54.840 -0.375 0.000 0.820 108 L CB 1.913 43.602 42.059 -0.616 0.000 1.361 108 L HN 0.194 nan 8.230 nan 0.000 0.410 109 I N 1.278 121.573 120.570 -0.458 0.000 2.306 109 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 109 I C -0.797 175.131 176.117 -0.315 0.000 1.036 109 I CA -0.415 60.721 61.300 -0.273 0.000 1.221 109 I CB 0.530 38.397 38.000 -0.221 0.000 1.385 109 I HN 0.494 nan 8.210 nan 0.000 0.472 110 W N 7.212 128.477 121.300 -0.058 0.000 2.365 110 W HA 0.620 5.281 4.660 0.000 0.000 0.316 110 W C 0.122 176.836 176.519 0.325 0.000 1.164 110 W CA -0.259 57.141 57.345 0.091 0.000 1.204 110 W CB 1.210 30.680 29.460 0.016 0.000 1.213 110 W HN 0.218 nan 8.180 nan 0.000 0.539 111 I N 2.372 123.332 120.570 0.649 0.000 2.730 111 I HA 0.288 4.458 4.170 -0.000 0.000 0.298 111 I C -1.068 175.311 176.117 0.438 0.000 1.089 111 I CA -1.153 60.453 61.300 0.509 0.000 1.041 111 I CB 2.413 40.520 38.000 0.178 0.000 1.235 111 I HN 0.409 nan 8.210 nan 0.000 0.423 112 W N 7.915 129.195 121.300 -0.034 0.000 2.296 112 W HA 0.381 5.041 4.660 0.000 0.000 0.316 112 W C -2.322 174.203 176.519 0.011 0.000 1.022 112 W CA -1.928 55.212 57.345 -0.342 0.000 1.324 112 W CB 1.838 30.747 29.460 -0.918 0.000 1.227 112 W HN 0.328 nan 8.180 nan 0.000 0.409 113 P HA 0.081 nan 4.420 nan 0.000 0.251 113 P C 0.821 178.156 177.300 0.058 0.000 1.223 113 P CA 0.577 63.719 63.100 0.070 0.000 0.796 113 P CB 1.083 32.692 31.700 -0.151 0.000 1.068 114 G N 0.296 108.964 108.800 -0.219 0.000 2.829 114 G HA2 0.065 4.025 3.960 -0.000 0.000 0.173 114 G HA3 0.065 4.025 3.960 -0.000 0.000 0.173 114 G C -0.632 174.427 174.900 0.266 0.000 1.476 114 G CA -0.173 44.915 45.100 -0.021 0.000 1.072 114 G HN -0.014 nan 8.290 nan 0.000 0.577 115 D N 1.455 122.041 120.400 0.309 0.000 2.402 115 D HA 0.069 4.709 4.640 -0.000 0.000 0.268 115 D C -0.792 175.688 176.300 0.300 0.000 1.294 115 D CA -1.537 52.613 54.000 0.250 0.000 0.945 115 D CB 1.384 42.300 40.800 0.194 0.000 1.112 115 D HN -0.024 nan 8.370 nan 0.000 0.517 116 P HA -0.149 nan 4.420 nan 0.000 0.221 116 P C 0.926 178.116 177.300 -0.183 0.000 1.145 116 P CA 0.715 63.781 63.100 -0.056 0.000 0.795 116 P CB 0.217 31.887 31.700 -0.050 0.000 0.775 117 A N -0.182 122.580 122.820 -0.097 0.000 2.066 117 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 117 A C 2.216 179.699 177.584 -0.168 0.000 1.157 117 A CA 0.854 52.827 52.037 -0.107 0.000 0.670 117 A CB -1.208 17.764 19.000 -0.045 0.000 0.804 117 A HN 0.194 nan 8.150 nan 0.000 0.453 118 L N -0.788 120.312 121.223 -0.207 0.000 2.567 118 L HA 0.205 4.545 4.340 -0.000 0.000 0.225 118 L C 1.293 177.678 176.870 -0.809 0.000 1.119 118 L CA -0.028 54.655 54.840 -0.262 0.000 0.871 118 L CB -0.203 41.888 42.059 0.053 0.000 1.036 118 L HN 0.319 nan 8.230 nan 0.000 0.459 119 A N 1.158 123.192 122.820 -1.310 0.000 2.496 119 A HA 0.096 4.416 4.320 -0.000 0.000 0.278 119 A C -0.436 176.761 177.584 -0.645 0.000 1.137 119 A CA 0.240 51.174 52.037 -1.838 0.000 0.805 119 A CB -0.363 17.739 19.000 -1.497 0.000 1.077 119 A HN 0.222 nan 8.150 nan 0.000 0.513 120 D N 3.732 123.927 120.400 -0.341 0.000 2.462 120 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 120 D C -1.996 174.445 176.300 0.236 0.000 1.122 120 D CA -2.022 51.981 54.000 0.005 0.000 0.864 120 D CB 1.664 42.435 40.800 -0.049 0.000 1.098 120 D HN 0.114 nan 8.370 nan 0.000 0.541 121 P HA -0.076 nan 4.420 nan 0.000 0.217 121 P C 1.316 178.461 177.300 -0.259 0.000 1.148 121 P CA 1.210 64.195 63.100 -0.192 0.000 0.834 121 P CB 0.282 31.897 31.700 -0.141 0.000 0.783 122 G N -0.639 108.089 108.800 -0.119 0.000 2.598 122 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 122 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 122 G C 1.365 176.196 174.900 -0.115 0.000 1.131 122 G CA 0.609 45.637 45.100 -0.120 0.000 0.785 122 G HN 0.363 nan 8.290 nan 0.000 0.539 123 A N -0.022 122.768 122.820 -0.051 0.000 2.251 123 A HA 0.441 4.760 4.320 -0.000 0.000 0.209 123 A C 0.937 178.443 177.584 -0.130 0.000 1.187 123 A CA -0.386 51.665 52.037 0.023 0.000 0.823 123 A CB -0.064 19.090 19.000 0.257 0.000 0.846 123 A HN 0.310 nan 8.150 nan 0.000 0.486 124 I N 1.888 122.162 120.570 -0.495 0.000 2.598 124 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 124 I C -2.060 173.696 176.117 -0.603 0.000 1.140 124 I CA -1.632 59.139 61.300 -0.882 0.000 1.420 124 I CB 0.708 37.930 38.000 -1.297 0.000 1.387 124 I HN 0.086 nan 8.210 nan 0.000 0.553 125 P HA -0.084 nan 4.420 nan 0.000 0.266 125 P C -0.731 176.523 177.300 -0.076 0.000 1.193 125 P CA -0.002 62.973 63.100 -0.208 0.000 0.770 125 P CB 0.364 32.097 31.700 0.054 0.000 0.836 126 D N 1.663 121.999 120.400 -0.107 0.000 2.347 126 D HA 0.171 4.811 4.640 -0.000 0.000 0.235 126 D C -0.944 175.245 176.300 -0.186 0.000 1.149 126 D CA -0.097 53.846 54.000 -0.096 0.000 0.850 126 D CB -0.386 40.328 40.800 -0.142 0.000 1.061 126 D HN 0.125 nan 8.370 nan 0.000 0.487 127 F N 2.084 122.043 119.950 0.015 0.000 2.879 127 F HA 0.336 4.863 4.527 -0.000 0.000 0.354 127 F C 1.875 177.680 175.800 0.008 0.000 1.291 127 F CA -0.713 57.314 58.000 0.045 0.000 1.238 127 F CB 1.031 40.111 39.000 0.132 0.000 1.005 127 F HN 0.541 nan 8.300 nan 0.000 0.508 128 G N 0.142 108.982 108.800 0.066 0.000 2.485 128 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.221 128 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.221 128 G C 1.815 176.723 174.900 0.014 0.000 1.115 128 G CA 1.367 46.489 45.100 0.037 0.000 0.751 128 G HN 0.636 nan 8.290 nan 0.000 0.567 129 C N 0.013 119.277 119.300 -0.061 0.000 2.410 129 C HA 0.086 4.546 4.460 -0.000 0.000 0.281 129 C C 2.635 177.564 174.990 -0.102 0.000 1.318 129 C CA 0.574 59.462 59.018 -0.216 0.000 1.776 129 C CB -1.175 26.255 27.740 -0.517 0.000 1.942 129 C HN 0.449 nan 8.230 nan 0.000 0.508 130 R N 1.354 121.860 120.500 0.010 0.000 2.193 130 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 130 R C 1.705 178.035 176.300 0.049 0.000 1.110 130 R CA 1.733 57.860 56.100 0.046 0.000 0.988 130 R CB -0.197 30.154 30.300 0.085 0.000 0.871 130 R HN 0.734 nan 8.270 nan 0.000 0.458 131 V N -2.852 117.094 119.914 0.053 0.000 3.253 131 V HA 0.191 4.311 4.120 -0.000 0.000 0.320 131 V C -0.172 175.962 176.094 0.067 0.000 1.442 131 V CA -0.636 61.695 62.300 0.052 0.000 1.097 131 V CB 0.418 32.266 31.823 0.041 0.000 1.008 131 V HN -0.090 nan 8.190 nan 0.000 0.463 132 D N 3.326 123.786 120.400 0.100 0.000 2.317 132 D HA 0.272 4.912 4.640 -0.000 0.000 0.252 132 D C -1.104 175.288 176.300 0.154 0.000 1.174 132 D CA -1.831 52.259 54.000 0.150 0.000 0.866 132 D CB 2.288 43.247 40.800 0.265 0.000 1.127 132 D HN 0.207 nan 8.370 nan 0.000 0.467 133 P HA -0.114 nan 4.420 nan 0.000 0.223 133 P C 0.780 178.104 177.300 0.039 0.000 1.144 133 P CA 0.551 63.685 63.100 0.057 0.000 0.783 133 P CB 0.267 31.988 31.700 0.034 0.000 0.771 134 A N -1.993 120.856 122.820 0.048 0.000 2.123 134 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 134 A C 0.589 178.063 177.584 -0.183 0.000 1.152 134 A CA 0.422 52.414 52.037 -0.075 0.000 0.728 134 A CB -0.704 18.228 19.000 -0.113 0.000 0.814 134 A HN 0.131 nan 8.150 nan 0.000 0.464 135 Y N -1.187 119.105 120.300 -0.014 0.000 2.446 135 Y HA 0.610 5.160 4.550 -0.000 0.000 0.338 135 Y C 0.351 176.226 175.900 -0.041 0.000 1.055 135 Y CA -1.072 57.009 58.100 -0.032 0.000 1.101 135 Y CB 1.138 39.601 38.460 0.005 0.000 1.221 135 Y HN 0.108 nan 8.280 nan 0.000 0.460 136 R N 1.158 121.714 120.500 0.093 0.000 2.295 136 R HA 0.490 4.830 4.340 -0.000 0.000 0.324 136 R C -1.482 174.844 176.300 0.043 0.000 0.968 136 R CA -0.393 55.720 56.100 0.021 0.000 0.837 136 R CB 0.577 30.837 30.300 -0.066 0.000 1.133 136 R HN 0.652 nan 8.270 nan 0.000 0.450 137 T N 4.748 119.328 114.554 0.044 0.000 2.792 137 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 137 T C -0.896 173.820 174.700 0.028 0.000 0.990 137 T CA -0.500 61.626 62.100 0.044 0.000 0.960 137 T CB 1.146 70.041 68.868 0.045 0.000 0.939 137 T HN 0.491 nan 8.240 nan 0.000 0.439 138 V N 0.331 120.268 119.914 0.038 0.000 3.007 138 V HA 1.107 5.227 4.120 -0.000 0.000 0.311 138 V C -0.112 176.009 176.094 0.044 0.000 1.120 138 V CA -0.482 61.840 62.300 0.036 0.000 0.980 138 V CB 1.650 33.502 31.823 0.048 0.000 1.033 138 V HN 1.119 nan 8.190 nan 0.000 0.429 139 G N 0.409 109.207 108.800 -0.003 0.000 2.428 139 G HA2 0.904 4.864 3.960 -0.000 0.000 0.305 139 G HA3 0.904 4.864 3.960 -0.000 0.000 0.305 139 G C -0.388 174.313 174.900 -0.332 0.000 1.260 139 G CA 0.310 45.336 45.100 -0.122 0.000 0.853 139 G HN 1.968 nan 8.290 nan 0.000 0.480 140 G N -2.036 106.183 108.800 -0.968 0.000 2.490 140 G HA2 0.620 4.580 3.960 -0.000 0.000 0.308 140 G HA3 0.620 4.580 3.960 -0.000 0.000 0.308 140 G C -2.238 172.210 174.900 -0.753 0.000 1.286 140 G CA -0.124 44.551 45.100 -0.709 0.000 0.825 140 G HN 1.510 nan 8.290 nan 0.000 0.479 141 Y N -0.085 120.016 120.300 -0.332 0.000 2.524 141 Y HA 0.734 5.284 4.550 0.000 0.000 0.344 141 Y C 0.055 175.930 175.900 -0.043 0.000 1.012 141 Y CA -0.197 57.792 58.100 -0.185 0.000 1.068 141 Y CB 2.302 40.665 38.460 -0.161 0.000 1.249 141 Y HN 1.027 nan 8.280 nan 0.000 0.468 142 G N 2.544 110.608 108.800 -1.226 0.000 2.706 142 G HA2 0.412 4.372 3.960 -0.000 0.000 0.297 142 G HA3 0.412 4.372 3.960 -0.000 0.000 0.297 142 G C -2.527 171.587 174.900 -1.310 0.000 1.403 142 G CA -0.838 43.375 45.100 -1.478 0.000 0.954 142 G HN 0.891 nan 8.290 nan 0.000 0.500 143 H N -0.087 118.411 119.070 -0.953 0.000 2.469 143 H HA 0.739 5.295 4.556 -0.000 0.000 0.342 143 H C -0.940 174.238 175.328 -0.250 0.000 1.115 143 H CA -0.512 55.279 56.048 -0.428 0.000 1.204 143 H CB 1.920 31.575 29.762 -0.178 0.000 1.492 143 H HN 0.365 nan 8.280 nan 0.000 0.499 144 V N 4.308 123.840 119.914 -0.635 0.000 2.709 144 V HA 0.135 4.255 4.120 -0.000 0.000 0.308 144 V C -0.439 175.446 176.094 -0.348 0.000 1.062 144 V CA -0.989 61.147 62.300 -0.273 0.000 0.901 144 V CB 2.051 33.892 31.823 0.030 0.000 1.003 144 V HN 0.865 nan 8.190 nan 0.000 0.425 145 D N 3.296 123.623 120.400 -0.122 0.000 2.994 145 D HA 0.307 4.947 4.640 -0.000 0.000 0.240 145 D C -0.086 176.204 176.300 -0.016 0.000 1.195 145 D CA 0.325 54.295 54.000 -0.049 0.000 0.957 145 D CB 0.424 41.242 40.800 0.031 0.000 1.105 145 D HN 0.771 nan 8.370 nan 0.000 0.477 146 C N -0.695 118.589 119.300 -0.026 0.000 3.241 146 C HA 0.484 4.944 4.460 -0.000 0.000 0.312 146 C C 0.060 175.073 174.990 0.038 0.000 1.350 146 C CA -1.294 57.731 59.018 0.012 0.000 1.415 146 C CB 1.655 29.405 27.740 0.018 0.000 1.770 146 C HN 0.277 nan 8.230 nan 0.000 0.466 147 N N 0.818 119.552 118.700 0.056 0.000 2.458 147 N HA 0.013 4.752 4.740 -0.000 0.000 0.258 147 N C 0.975 176.556 175.510 0.118 0.000 1.219 147 N CA 0.468 53.589 53.050 0.117 0.000 0.902 147 N CB 0.559 39.081 38.487 0.057 0.000 1.076 147 N HN 0.986 nan 8.380 nan 0.000 0.455 148 Y N 3.230 123.563 120.300 0.055 0.000 2.241 148 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 148 Y C 1.651 177.584 175.900 0.054 0.000 1.166 148 Y CA 1.127 59.259 58.100 0.053 0.000 1.203 148 Y CB -0.125 38.397 38.460 0.103 0.000 0.977 148 Y HN 0.464 nan 8.280 nan 0.000 0.529 149 K N 0.937 120.963 120.400 -0.622 0.000 2.209 149 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 149 K C 1.919 178.388 176.600 -0.218 0.000 1.048 149 K CA 1.607 57.583 56.287 -0.518 0.000 0.940 149 K CB -0.236 31.973 32.500 -0.485 0.000 0.729 149 K HN 0.438 nan 8.250 nan 0.000 0.451 150 L N 0.596 121.739 121.223 -0.134 0.000 2.093 150 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 150 L C 2.195 179.027 176.870 -0.064 0.000 1.085 150 L CA 1.004 55.797 54.840 -0.079 0.000 0.755 150 L CB -0.342 41.692 42.059 -0.041 0.000 0.904 150 L HN 0.190 nan 8.230 nan 0.000 0.435 151 L N -1.193 119.999 121.223 -0.052 0.000 2.179 151 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 151 L C 2.460 179.291 176.870 -0.065 0.000 1.096 151 L CA 0.384 55.186 54.840 -0.063 0.000 0.779 151 L CB -0.249 41.749 42.059 -0.103 0.000 0.922 151 L HN 0.052 nan 8.230 nan 0.000 0.443 152 V N -0.224 119.664 119.914 -0.044 0.000 2.307 152 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 152 V C 2.104 178.166 176.094 -0.054 0.000 1.045 152 V CA 1.796 64.095 62.300 -0.002 0.000 1.024 152 V CB -0.454 31.378 31.823 0.015 0.000 0.651 152 V HN 0.426 nan 8.190 nan 0.000 0.449 153 D N 0.008 120.353 120.400 -0.092 0.000 2.123 153 D HA -0.196 4.443 4.640 -0.000 0.000 0.196 153 D C 2.107 178.347 176.300 -0.099 0.000 0.992 153 D CA 1.458 55.395 54.000 -0.105 0.000 0.833 153 D CB -0.522 40.214 40.800 -0.106 0.000 0.954 153 D HN 0.488 nan 8.370 nan 0.000 0.455 154 N N 0.779 119.429 118.700 -0.084 0.000 2.043 154 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 154 N C 2.093 177.555 175.510 -0.080 0.000 1.037 154 N CA 0.852 53.852 53.050 -0.083 0.000 0.851 154 N CB -0.170 38.287 38.487 -0.050 0.000 1.027 154 N HN 0.162 nan 8.380 nan 0.000 0.422 155 L N 0.387 121.576 121.223 -0.056 0.000 2.141 155 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 155 L C 2.312 179.170 176.870 -0.021 0.000 1.094 155 L CA 0.653 55.468 54.840 -0.041 0.000 0.763 155 L CB -0.190 41.866 42.059 -0.006 0.000 0.908 155 L HN 0.238 nan 8.230 nan 0.000 0.437 156 M N -0.991 118.591 119.600 -0.030 0.000 2.558 156 M HA 0.023 4.503 4.480 -0.000 0.000 0.255 156 M C 0.472 176.734 176.300 -0.062 0.000 1.113 156 M CA 0.283 55.564 55.300 -0.031 0.000 1.097 156 M CB -1.040 31.520 32.600 -0.067 0.000 1.426 156 M HN 0.082 nan 8.290 nan 0.000 0.488 157 D N 2.389 122.722 120.400 -0.113 0.000 2.493 157 D HA -0.073 4.566 4.640 -0.000 0.000 0.240 157 D C -0.013 176.216 176.300 -0.118 0.000 1.142 157 D CA 0.007 53.891 54.000 -0.193 0.000 0.872 157 D CB 0.668 41.235 40.800 -0.389 0.000 1.173 157 D HN 0.040 nan 8.370 nan 0.000 0.467 158 L N 4.959 126.140 121.223 -0.070 0.000 2.919 158 L HA -0.064 4.276 4.340 -0.000 0.000 0.289 158 L C 1.086 178.049 176.870 0.155 0.000 1.050 158 L CA 1.247 56.110 54.840 0.038 0.000 1.071 158 L CB -1.517 40.571 42.059 0.049 0.000 1.499 158 L HN 0.779 nan 8.230 nan 0.000 0.443 159 G N 4.922 113.787 108.800 0.108 0.000 2.293 159 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.271 159 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.271 159 G C 0.633 175.639 174.900 0.175 0.000 0.857 159 G CA 0.883 46.050 45.100 0.112 0.000 1.221 159 G HN 0.943 nan 8.290 nan 0.000 0.445 160 H N 0.450 119.508 119.070 -0.020 0.000 2.551 160 H HA 0.487 5.043 4.556 -0.000 0.000 0.266 160 H C 1.958 177.274 175.328 -0.019 0.000 0.964 160 H CA 1.085 57.119 56.048 -0.022 0.000 1.180 160 H CB 0.182 29.931 29.762 -0.022 0.000 1.408 160 H HN 1.401 nan 8.280 nan 0.000 0.563 161 A N 0.409 123.283 122.820 0.089 0.000 5.151 161 A HA -0.238 4.082 4.320 -0.000 0.000 0.474 161 A C -0.004 177.628 177.584 0.079 0.000 2.038 161 A CA 0.442 52.517 52.037 0.064 0.000 2.009 161 A CB -0.289 18.739 19.000 0.047 0.000 1.315 161 A HN 0.365 nan 8.150 nan 0.000 0.599 162 Q N -0.605 119.280 119.800 0.142 0.000 2.368 162 Q HA 0.316 4.656 4.340 -0.000 0.000 0.237 162 Q C 0.963 177.006 176.000 0.073 0.000 0.987 162 Q CA 0.286 56.153 55.803 0.107 0.000 0.896 162 Q CB 0.142 28.977 28.738 0.161 0.000 1.241 162 Q HN 0.850 nan 8.270 nan 0.000 0.485 163 Y N 1.693 121.956 120.300 -0.063 0.000 2.102 163 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 163 Y C 1.993 177.846 175.900 -0.079 0.000 1.178 163 Y CA 2.292 60.351 58.100 -0.069 0.000 1.146 163 Y CB -0.181 38.227 38.460 -0.086 0.000 0.968 163 Y HN 0.461 nan 8.280 nan 0.000 0.504 164 V N 0.243 120.150 119.914 -0.011 0.000 2.688 164 V HA -0.264 3.855 4.120 -0.000 0.000 0.256 164 V C 1.266 177.186 176.094 -0.290 0.000 1.084 164 V CA 2.138 64.347 62.300 -0.152 0.000 1.103 164 V CB -0.723 30.986 31.823 -0.189 0.000 0.688 164 V HN 0.529 nan 8.190 nan 0.000 0.480 165 H N 0.196 119.239 119.070 -0.046 0.000 2.507 165 H HA 0.323 4.880 4.556 0.000 0.000 0.294 165 H C 0.915 176.139 175.328 -0.173 0.000 1.064 165 H CA -0.366 55.616 56.048 -0.110 0.000 1.138 165 H CB -0.159 29.556 29.762 -0.079 0.000 1.515 165 H HN 0.452 nan 8.280 nan 0.000 0.547 166 R N 0.809 121.217 120.500 -0.155 0.000 2.697 166 R HA 0.273 4.613 4.340 -0.000 0.000 0.265 166 R C 0.108 176.314 176.300 -0.156 0.000 1.009 166 R CA 0.568 56.546 56.100 -0.204 0.000 1.099 166 R CB 0.518 30.609 30.300 -0.348 0.000 0.965 166 R HN 0.298 nan 8.270 nan 0.000 0.428 178 E N 1.894 122.108 120.200 0.024 0.000 4.027 178 E HA 0.442 4.792 4.350 -0.000 0.000 0.301 178 E C -0.400 176.221 176.600 0.034 0.000 0.824 178 E CA -0.799 55.612 56.400 0.018 0.000 1.453 178 E CB 0.317 30.022 29.700 0.008 0.000 2.320 178 E HN 0.595 nan 8.360 nan 0.000 0.484 179 R N 0.889 121.406 120.500 0.028 0.000 2.580 179 R HA 0.422 4.762 4.340 -0.000 0.000 0.267 179 R C -0.527 175.794 176.300 0.036 0.000 1.125 179 R CA -0.446 55.674 56.100 0.034 0.000 1.188 179 R CB 0.751 31.066 30.300 0.024 0.000 1.155 179 R HN 0.602 nan 8.270 nan 0.000 0.586 180 E N 0.532 120.754 120.200 0.037 0.000 3.386 180 E HA 0.117 4.467 4.350 -0.000 0.000 0.370 180 E C -2.123 174.497 176.600 0.032 0.000 1.006 180 E CA -0.431 55.988 56.400 0.033 0.000 0.812 180 E CB 1.664 31.387 29.700 0.038 0.000 1.301 180 E HN 0.401 nan 8.360 nan 0.000 0.460 181 V N 6.410 126.338 119.914 0.024 0.000 2.293 181 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 181 V C 0.144 176.253 176.094 0.024 0.000 1.021 181 V CA -0.429 61.885 62.300 0.023 0.000 0.815 181 V CB 0.908 32.737 31.823 0.010 0.000 1.025 181 V HN 0.562 nan 8.190 nan 0.000 0.448 182 I N 5.393 125.983 120.570 0.033 0.000 2.312 182 I HA 0.333 4.502 4.170 -0.000 0.000 0.291 182 I C -0.244 175.903 176.117 0.050 0.000 1.031 182 I CA -0.427 60.894 61.300 0.034 0.000 1.293 182 I CB 1.494 39.512 38.000 0.030 0.000 1.403 182 I HN 0.250 nan 8.210 nan 0.000 0.484 183 V N 6.305 126.246 119.914 0.045 0.000 2.370 183 V HA 0.643 4.763 4.120 -0.000 0.000 0.283 183 V C 0.662 176.796 176.094 0.068 0.000 1.023 183 V CA -0.277 62.060 62.300 0.062 0.000 0.857 183 V CB 1.050 32.898 31.823 0.041 0.000 0.985 183 V HN 0.933 nan 8.190 nan 0.000 0.443 184 G N 2.529 111.386 108.800 0.096 0.000 3.209 184 G HA2 0.447 4.407 3.960 -0.000 0.000 0.236 184 G HA3 0.447 4.407 3.960 -0.000 0.000 0.236 184 G C -1.165 173.795 174.900 0.101 0.000 1.329 184 G CA -0.472 44.676 45.100 0.079 0.000 1.015 184 G HN 0.560 nan 8.290 nan 0.000 0.571 185 D N -0.504 119.942 120.400 0.078 0.000 2.393 185 D HA 0.432 5.072 4.640 -0.000 0.000 0.232 185 D C 1.277 177.631 176.300 0.089 0.000 1.192 185 D CA 0.950 55.000 54.000 0.083 0.000 0.882 185 D CB 0.028 40.861 40.800 0.055 0.000 1.038 185 D HN 1.059 nan 8.370 nan 0.000 0.499 186 G N 3.580 112.470 108.800 0.150 0.000 2.155 186 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 186 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 186 G C 0.289 175.188 174.900 -0.003 0.000 0.983 186 G CA 0.550 45.711 45.100 0.101 0.000 0.676 186 G HN 0.611 nan 8.290 nan 0.000 0.528 187 E N -0.656 119.642 120.200 0.163 0.000 2.321 187 E HA 0.688 5.038 4.350 -0.000 0.000 0.278 187 E C -0.863 175.923 176.600 0.310 0.000 0.902 187 E CA -0.989 55.506 56.400 0.158 0.000 0.758 187 E CB 1.492 31.212 29.700 0.033 0.000 1.213 187 E HN 0.240 nan 8.360 nan 0.000 0.426 188 I N 3.062 123.893 120.570 0.434 0.000 2.619 188 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 188 I C -0.724 175.523 176.117 0.217 0.000 1.100 188 I CA -0.719 60.760 61.300 0.297 0.000 1.043 188 I CB 2.196 40.354 38.000 0.263 0.000 1.239 188 I HN 0.447 nan 8.210 nan 0.000 0.420 189 Q N 4.413 124.287 119.800 0.124 0.000 2.340 189 Q HA 0.726 5.066 4.340 -0.000 0.000 0.268 189 Q C -0.971 175.073 176.000 0.073 0.000 1.031 189 Q CA -0.867 54.991 55.803 0.092 0.000 0.804 189 Q CB 3.023 31.791 28.738 0.051 0.000 1.286 189 Q HN 0.731 nan 8.270 nan 0.000 0.448 190 A N 3.329 126.196 122.820 0.078 0.000 2.285 190 A HA 0.581 4.901 4.320 -0.000 0.000 0.310 190 A C -1.104 176.526 177.584 0.077 0.000 1.266 190 A CA -0.466 51.610 52.037 0.065 0.000 0.832 190 A CB 0.333 19.368 19.000 0.059 0.000 1.163 190 A HN 0.498 nan 8.150 nan 0.000 0.499 191 L N 2.275 123.541 121.223 0.072 0.000 2.331 191 L HA 0.728 5.067 4.340 -0.000 0.000 0.275 191 L C 0.115 177.046 176.870 0.103 0.000 1.022 191 L CA 0.186 55.084 54.840 0.096 0.000 0.812 191 L CB 1.385 43.493 42.059 0.083 0.000 1.257 191 L HN 0.744 nan 8.230 nan 0.000 0.435 192 M N 3.206 122.892 119.600 0.144 0.000 2.234 192 M HA 0.332 4.812 4.480 -0.000 0.000 0.267 192 M C -0.966 175.423 176.300 0.149 0.000 1.022 192 M CA -0.436 54.933 55.300 0.115 0.000 0.993 192 M CB 2.199 34.850 32.600 0.085 0.000 1.836 192 M HN 0.425 nan 8.290 nan 0.000 0.479 193 K N 4.292 124.745 120.400 0.089 0.000 2.244 193 K HA 0.723 5.043 4.320 -0.000 0.000 0.260 193 K C -1.401 175.128 176.600 -0.119 0.000 0.951 193 K CA -0.482 55.796 56.287 -0.015 0.000 0.826 193 K CB 1.332 33.861 32.500 0.048 0.000 1.108 193 K HN 0.758 nan 8.250 nan 0.000 0.433 194 I N 6.368 126.792 120.570 -0.244 0.000 2.502 194 I HA 0.257 4.427 4.170 -0.000 0.000 0.276 194 I C -2.360 173.611 176.117 -0.242 0.000 1.057 194 I CA -2.399 58.785 61.300 -0.194 0.000 1.163 194 I CB 1.519 39.423 38.000 -0.159 0.000 1.288 194 I HN 0.347 nan 8.210 nan 0.000 0.479 195 P HA 0.160 nan 4.420 nan 0.000 0.276 195 P C 1.090 178.314 177.300 -0.127 0.000 1.253 195 P CA 0.533 63.532 63.100 -0.168 0.000 0.766 195 P CB 1.253 32.886 31.700 -0.110 0.000 0.845 196 G N 3.368 112.092 108.800 -0.128 0.000 3.246 196 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 196 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 196 G C 0.703 175.548 174.900 -0.091 0.000 1.291 196 G CA 0.715 45.758 45.100 -0.094 0.000 0.900 196 G HN 1.016 nan 8.290 nan 0.000 0.538 197 G N -2.302 106.443 108.800 -0.091 0.000 2.916 197 G HA2 0.147 4.107 3.960 -0.000 0.000 0.533 197 G HA3 0.147 4.107 3.960 -0.000 0.000 0.533 197 G C 0.534 175.395 174.900 -0.065 0.000 1.516 197 G CA 0.877 45.928 45.100 -0.083 0.000 0.944 197 G HN 1.491 nan 8.290 nan 0.000 0.555 198 T N 1.313 115.832 114.554 -0.059 0.000 3.391 198 T HA 0.220 4.570 4.350 -0.000 0.000 0.233 198 T C 0.409 175.078 174.700 -0.051 0.000 0.960 198 T CA 1.345 63.415 62.100 -0.050 0.000 1.342 198 T CB -0.905 67.937 68.868 -0.042 0.000 1.124 198 T HN 0.539 nan 8.240 nan 0.000 0.396 199 P HA 0.037 nan 4.420 nan 0.000 0.216 199 P C 0.107 177.370 177.300 -0.062 0.000 1.157 199 P CA 1.138 64.203 63.100 -0.057 0.000 0.880 199 P CB 0.133 31.794 31.700 -0.064 0.000 0.791 200 S N -3.187 112.472 115.700 -0.070 0.000 2.744 200 S HA 0.186 4.656 4.470 -0.000 0.000 0.310 200 S C 0.178 174.726 174.600 -0.088 0.000 0.896 200 S CA -0.235 57.921 58.200 -0.073 0.000 0.807 200 S CB -0.093 63.063 63.200 -0.074 0.000 1.007 200 S HN -0.132 nan 8.310 nan 0.000 0.483 201 V N 3.134 122.994 119.914 -0.090 0.000 2.627 201 V HA 0.527 4.647 4.120 -0.000 0.000 0.239 201 V C 0.980 177.009 176.094 -0.107 0.000 1.077 201 V CA 0.314 62.548 62.300 -0.110 0.000 1.103 201 V CB -0.897 30.854 31.823 -0.121 0.000 0.802 201 V HN 0.724 nan 8.190 nan 0.000 0.482 202 L N 1.916 123.092 121.223 -0.078 0.000 2.455 202 L HA 0.287 4.627 4.340 -0.000 0.000 0.272 202 L C 0.137 176.962 176.870 -0.075 0.000 1.174 202 L CA 0.473 55.280 54.840 -0.055 0.000 0.869 202 L CB 0.509 42.551 42.059 -0.028 0.000 1.130 202 L HN 0.298 nan 8.230 nan 0.000 0.474 203 M N 1.696 121.236 119.600 -0.100 0.000 2.314 203 M HA 0.273 4.753 4.480 -0.000 0.000 0.342 203 M C 1.270 177.550 176.300 -0.032 0.000 1.171 203 M CA -0.191 55.037 55.300 -0.121 0.000 1.098 203 M CB 1.785 34.223 32.600 -0.270 0.000 1.559 203 M HN 0.793 nan 8.290 nan 0.000 0.459 204 A N 2.184 124.978 122.820 -0.044 0.000 1.915 204 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 204 A C 2.013 179.628 177.584 0.052 0.000 1.198 204 A CA 2.283 54.312 52.037 -0.013 0.000 0.647 204 A CB -0.603 18.366 19.000 -0.052 0.000 0.825 204 A HN 0.909 nan 8.150 nan 0.000 0.456 205 K N -2.282 118.187 120.400 0.115 0.000 2.228 205 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 205 K C 1.333 178.095 176.600 0.270 0.000 1.051 205 K CA 1.079 57.508 56.287 0.238 0.000 0.960 205 K CB -0.139 32.571 32.500 0.351 0.000 0.743 205 K HN 0.406 nan 8.250 nan 0.000 0.458 206 F N 0.910 120.764 119.950 -0.160 0.000 2.530 206 F HA 0.073 4.600 4.527 -0.000 0.000 0.292 206 F C 1.877 177.546 175.800 -0.218 0.000 1.109 206 F CA -0.153 57.639 58.000 -0.347 0.000 1.450 206 F CB -0.623 38.205 39.000 -0.286 0.000 1.114 206 F HN -0.054 nan 8.300 nan 0.000 0.560 207 L N 0.333 121.599 121.223 0.072 0.000 2.030 207 L HA -0.362 3.978 4.340 -0.000 0.000 0.222 207 L C 2.644 179.510 176.870 -0.006 0.000 1.082 207 L CA 1.684 56.535 54.840 0.020 0.000 0.785 207 L CB -0.306 41.760 42.059 0.011 0.000 0.895 207 L HN 0.066 nan 8.230 nan 0.000 0.439 208 R N -0.167 120.327 120.500 -0.011 0.000 2.294 208 R HA -0.123 4.216 4.340 -0.000 0.000 0.250 208 R C 0.765 177.047 176.300 -0.030 0.000 1.181 208 R CA 0.720 56.812 56.100 -0.014 0.000 1.016 208 R CB -0.691 29.609 30.300 0.001 0.000 0.869 208 R HN 0.483 nan 8.270 nan 0.000 0.476 209 G N -0.582 108.180 108.800 -0.063 0.000 2.377 209 G HA2 0.488 4.448 3.960 -0.000 0.000 0.299 209 G HA3 0.488 4.448 3.960 -0.000 0.000 0.299 209 G C -0.026 174.859 174.900 -0.025 0.000 1.150 209 G CA 0.038 45.100 45.100 -0.062 0.000 0.847 209 G HN 0.370 nan 8.290 nan 0.000 0.501 210 A N 1.523 124.337 122.820 -0.011 0.000 5.938 210 A HA -0.206 4.114 4.320 -0.000 0.000 0.284 210 A C 1.188 178.773 177.584 0.002 0.000 1.994 210 A CA 2.159 54.198 52.037 0.003 0.000 0.717 210 A CB -1.106 17.903 19.000 0.015 0.000 1.191 210 A HN 2.008 nan 8.150 nan 0.000 0.377 211 N N -4.483 114.220 118.700 0.005 0.000 2.609 211 N HA 0.085 4.825 4.740 -0.000 0.000 0.353 211 N C 0.608 176.117 175.510 -0.001 0.000 0.565 211 N CA 0.450 53.501 53.050 0.000 0.000 1.543 211 N CB 0.149 38.636 38.487 0.000 0.000 1.565 211 N HN 1.306 nan 8.380 nan 0.000 1.799 212 T N 2.849 117.404 114.554 0.001 0.000 2.836 212 T HA 0.062 4.412 4.350 -0.000 0.000 0.343 212 T C -2.384 172.312 174.700 -0.005 0.000 1.081 212 T CA -0.236 61.863 62.100 -0.001 0.000 1.126 212 T CB -0.020 68.851 68.868 0.004 0.000 1.060 212 T HN 0.037 nan 8.240 nan 0.000 0.536 213 P HA 0.077 nan 4.420 nan 0.000 0.268 213 P C -0.811 176.474 177.300 -0.025 0.000 1.171 213 P CA 0.130 63.217 63.100 -0.022 0.000 0.761 213 P CB 0.233 31.920 31.700 -0.021 0.000 0.786 214 V N -0.750 119.136 119.914 -0.047 0.000 3.182 214 V HA 0.675 4.795 4.120 -0.000 0.000 0.308 214 V C -1.098 174.911 176.094 -0.143 0.000 1.240 214 V CA -0.791 61.469 62.300 -0.066 0.000 1.063 214 V CB 2.669 34.465 31.823 -0.045 0.000 1.076 214 V HN 0.199 nan 8.190 nan 0.000 0.446 215 D N 0.627 120.884 120.400 -0.238 0.000 2.269 215 D HA 0.840 5.479 4.640 -0.000 0.000 0.244 215 D C -0.372 175.526 176.300 -0.671 0.000 0.992 215 D CA 0.151 53.864 54.000 -0.479 0.000 0.894 215 D CB 2.119 42.539 40.800 -0.634 0.000 1.248 215 D HN 1.170 nan 8.370 nan 0.000 0.468 216 A N 1.397 123.793 122.820 -0.707 0.000 2.413 216 A HA 0.762 5.082 4.320 -0.000 0.000 0.307 216 A C -1.444 175.791 177.584 -0.582 0.000 1.087 216 A CA -0.779 50.955 52.037 -0.505 0.000 0.750 216 A CB 1.774 20.623 19.000 -0.252 0.000 1.296 216 A HN 0.455 nan 8.150 nan 0.000 0.423 217 W N 1.006 122.302 121.300 -0.005 0.000 3.022 217 W HA 0.480 5.140 4.660 -0.000 0.000 0.335 217 W C -0.668 175.847 176.519 -0.007 0.000 1.133 217 W CA -0.665 56.712 57.345 0.054 0.000 1.219 217 W CB 2.173 31.760 29.460 0.212 0.000 1.409 217 W HN 0.741 nan 8.180 nan 0.000 0.507 218 N N 2.399 121.259 118.700 0.268 0.000 2.732 218 N HA 0.093 4.833 4.740 -0.000 0.000 0.247 218 N C -1.517 174.105 175.510 0.187 0.000 1.305 218 N CA 0.046 53.183 53.050 0.146 0.000 0.762 218 N CB 0.650 39.168 38.487 0.051 0.000 1.361 218 N HN 0.287 nan 8.380 nan 0.000 0.545 219 D N 1.686 122.242 120.400 0.260 0.000 2.374 219 D HA 0.529 5.169 4.640 -0.000 0.000 0.239 219 D C -0.112 176.299 176.300 0.186 0.000 0.991 219 D CA -0.349 53.776 54.000 0.208 0.000 0.960 219 D CB 2.594 43.513 40.800 0.198 0.000 1.284 219 D HN 0.415 nan 8.370 nan 0.000 0.512 220 I N -0.210 120.446 120.570 0.145 0.000 2.692 220 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 220 I C -1.344 174.859 176.117 0.145 0.000 1.200 220 I CA -0.711 60.681 61.300 0.153 0.000 1.036 220 I CB 2.079 40.166 38.000 0.145 0.000 1.258 220 I HN 0.122 nan 8.210 nan 0.000 0.421 221 R N 6.409 126.995 120.500 0.143 0.000 2.338 221 R HA 0.333 4.673 4.340 -0.000 0.000 0.317 221 R C -2.100 174.332 176.300 0.220 0.000 0.968 221 R CA -0.543 55.636 56.100 0.132 0.000 0.849 221 R CB 1.304 31.616 30.300 0.021 0.000 1.128 221 R HN 0.706 nan 8.270 nan 0.000 0.448 222 W N 5.888 127.227 121.300 0.066 0.000 2.573 222 W HA 0.431 5.091 4.660 -0.000 0.000 0.326 222 W C -1.325 175.247 176.519 0.090 0.000 1.049 222 W CA -0.575 56.830 57.345 0.099 0.000 1.220 222 W CB 1.312 30.823 29.460 0.084 0.000 1.373 222 W HN 0.462 nan 8.180 nan 0.000 0.507 223 N N 4.650 122.844 118.700 -0.844 0.000 2.269 223 N HA 0.160 4.900 4.740 -0.000 0.000 0.304 223 N C -1.157 173.468 175.510 -1.476 0.000 1.072 223 N CA -0.892 51.602 53.050 -0.926 0.000 0.802 223 N CB 2.047 40.324 38.487 -0.350 0.000 1.348 223 N HN 0.573 nan 8.380 nan 0.000 0.484 224 K N 1.804 121.502 120.400 -1.171 0.000 2.369 224 K HA -0.212 4.108 4.320 -0.000 0.000 0.245 224 K C 0.247 176.624 176.600 -0.372 0.000 1.112 224 K CA 0.522 56.416 56.287 -0.655 0.000 1.179 224 K CB -0.301 32.058 32.500 -0.235 0.000 0.734 224 K HN 0.448 nan 8.250 nan 0.000 0.502 225 V N 1.021 120.985 119.914 0.083 0.000 0.652 225 V HA -0.397 3.723 4.120 -0.000 0.000 0.092 225 V C 0.340 176.791 176.094 0.595 0.000 1.294 225 V CA 1.854 64.372 62.300 0.363 0.000 3.220 225 V CB -1.620 30.222 31.823 0.032 0.000 0.454 225 V HN 1.137 nan 8.190 nan 0.000 0.449 226 S N -0.067 115.830 115.700 0.329 0.000 2.801 226 S HA 0.788 5.258 4.470 -0.000 0.000 0.236 226 S C -0.478 174.311 174.600 0.315 0.000 0.852 226 S CA 0.525 59.006 58.200 0.468 0.000 1.089 226 S CB 0.961 64.527 63.200 0.610 0.000 1.376 226 S HN 2.137 nan 8.310 nan 0.000 0.470 227 A N 1.889 124.812 122.820 0.172 0.000 2.287 227 A HA 0.891 5.211 4.320 -0.000 0.000 0.317 227 A C -0.466 177.331 177.584 0.355 0.000 1.220 227 A CA -0.463 51.751 52.037 0.296 0.000 0.835 227 A CB 0.753 19.989 19.000 0.392 0.000 1.180 227 A HN 0.580 nan 8.150 nan 0.000 0.500 228 M N 1.822 121.719 119.600 0.495 0.000 2.591 228 M HA 0.604 5.084 4.480 -0.000 0.000 0.306 228 M C -1.267 175.362 176.300 0.549 0.000 1.190 228 M CA -0.713 54.864 55.300 0.463 0.000 0.889 228 M CB 2.504 35.354 32.600 0.417 0.000 1.728 228 M HN 0.554 nan 8.290 nan 0.000 0.458 229 L N 3.613 125.026 121.223 0.316 0.000 2.441 229 L HA 0.561 4.901 4.340 -0.000 0.000 0.270 229 L C -1.061 175.941 176.870 0.220 0.000 0.973 229 L CA -0.307 54.675 54.840 0.236 0.000 0.842 229 L CB 1.128 43.073 42.059 -0.191 0.000 1.239 229 L HN 0.827 nan 8.230 nan 0.000 0.406 230 N N 3.521 122.405 118.700 0.307 0.000 2.478 230 N HA 0.493 5.233 4.740 -0.000 0.000 0.275 230 N C -1.373 174.317 175.510 0.301 0.000 1.221 230 N CA -0.434 52.774 53.050 0.263 0.000 0.979 230 N CB 1.119 39.745 38.487 0.231 0.000 1.202 230 N HN 0.428 nan 8.380 nan 0.000 0.564 231 F N 0.439 120.441 119.950 0.087 0.000 2.659 231 F HA 0.508 5.035 4.527 0.000 0.000 0.342 231 F C -1.625 174.230 175.800 0.092 0.000 1.168 231 F CA -1.147 56.906 58.000 0.088 0.000 1.003 231 F CB 0.724 39.736 39.000 0.020 0.000 1.267 231 F HN 0.313 nan 8.300 nan 0.000 0.463 232 I N 5.707 126.104 120.570 -0.290 0.000 2.362 232 I HA 0.753 4.923 4.170 -0.000 0.000 0.289 232 I C -0.126 175.803 176.117 -0.313 0.000 0.994 232 I CA -0.530 60.568 61.300 -0.337 0.000 1.158 232 I CB 0.690 38.355 38.000 -0.558 0.000 1.315 232 I HN 0.718 nan 8.210 nan 0.000 0.451 233 A N 5.996 128.695 122.820 -0.202 0.000 2.609 233 A HA 0.930 5.250 4.320 -0.000 0.000 0.291 233 A C -1.475 176.314 177.584 0.342 0.000 1.096 233 A CA -0.526 51.600 52.037 0.149 0.000 0.684 233 A CB 2.120 21.044 19.000 -0.128 0.000 1.282 233 A HN 0.328 nan 8.150 nan 0.000 0.412 234 V N -0.801 119.396 119.914 0.471 0.000 2.969 234 V HA 0.888 5.008 4.120 -0.000 0.000 0.304 234 V C -0.183 176.130 176.094 0.365 0.000 1.192 234 V CA 0.029 62.513 62.300 0.307 0.000 0.962 234 V CB 1.557 33.489 31.823 0.181 0.000 1.045 234 V HN 2.189 nan 8.190 nan 0.000 0.428 235 A N 4.554 127.530 122.820 0.259 0.000 2.594 235 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 235 A C -3.244 174.408 177.584 0.113 0.000 1.061 235 A CA -1.333 50.856 52.037 0.253 0.000 0.689 235 A CB 2.269 21.546 19.000 0.462 0.000 1.280 235 A HN 0.548 nan 8.150 nan 0.000 0.406 236 P HA 0.169 nan 4.420 nan 0.000 0.272 236 P C 0.216 177.544 177.300 0.047 0.000 1.240 236 P CA 0.570 63.699 63.100 0.048 0.000 0.791 236 P CB 0.505 32.232 31.700 0.046 0.000 0.978 237 E N 0.399 120.611 120.200 0.020 0.000 3.521 237 E HA -0.271 4.079 4.350 -0.000 0.000 0.476 237 E C 0.966 177.581 176.600 0.026 0.000 1.646 237 E CA 2.468 58.879 56.400 0.018 0.000 1.182 237 E CB -1.945 27.773 29.700 0.030 0.000 1.215 237 E HN 0.827 nan 8.360 nan 0.000 0.404 238 G N 1.704 110.542 108.800 0.063 0.000 4.412 238 G HA2 0.422 4.382 3.960 -0.000 0.000 0.262 238 G HA3 0.422 4.382 3.960 -0.000 0.000 0.262 238 G C -0.107 174.882 174.900 0.147 0.000 1.142 238 G CA 0.453 45.612 45.100 0.098 0.000 0.783 238 G HN 0.484 nan 8.290 nan 0.000 0.533 239 T N -0.844 113.830 114.554 0.201 0.000 2.816 239 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 239 T C -2.394 172.443 174.700 0.229 0.000 0.993 239 T CA -1.457 60.758 62.100 0.191 0.000 0.994 239 T CB 1.523 70.502 68.868 0.185 0.000 1.025 239 T HN 0.002 nan 8.240 nan 0.000 0.529 240 P HA 0.219 nan 4.420 nan 0.000 0.267 240 P C 0.676 177.939 177.300 -0.060 0.000 1.205 240 P CA -0.441 62.689 63.100 0.050 0.000 0.765 240 P CB 0.561 32.273 31.700 0.019 0.000 0.828 241 K N 3.263 123.514 120.400 -0.249 0.000 2.127 241 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 241 K C 1.295 177.604 176.600 -0.484 0.000 1.047 241 K CA 1.503 57.321 56.287 -0.782 0.000 0.927 241 K CB 0.155 32.184 32.500 -0.784 0.000 0.716 241 K HN 0.493 nan 8.250 nan 0.000 0.450 242 E N -0.321 119.721 120.200 -0.264 0.000 2.481 242 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 242 E C 0.810 177.435 176.600 0.042 0.000 1.047 242 E CA 0.469 56.788 56.400 -0.136 0.000 0.867 242 E CB 0.286 29.920 29.700 -0.111 0.000 0.858 242 E HN 0.345 nan 8.360 nan 0.000 0.513 243 Q N 1.215 121.041 119.800 0.042 0.000 2.198 243 Q HA 0.147 4.487 4.340 -0.000 0.000 0.209 243 Q C 0.449 176.545 176.000 0.160 0.000 0.848 243 Q CA -0.005 55.860 55.803 0.103 0.000 0.974 243 Q CB 0.924 29.705 28.738 0.071 0.000 1.115 243 Q HN 0.274 nan 8.270 nan 0.000 0.494 244 S N -0.618 115.209 115.700 0.213 0.000 2.669 244 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 244 S C 0.433 175.264 174.600 0.386 0.000 1.225 244 S CA -0.669 57.717 58.200 0.310 0.000 0.991 244 S CB 1.112 64.513 63.200 0.334 0.000 0.987 244 S HN 0.179 nan 8.310 nan 0.000 0.552 245 I N 3.665 124.399 120.570 0.272 0.000 2.379 245 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 245 I C 0.567 176.813 176.117 0.215 0.000 1.063 245 I CA -0.068 61.279 61.300 0.079 0.000 1.351 245 I CB -0.171 37.762 38.000 -0.112 0.000 1.410 245 I HN 0.758 nan 8.210 nan 0.000 0.505 246 H N 3.290 122.445 119.070 0.142 0.000 2.960 246 H HA 0.580 5.136 4.556 -0.000 0.000 0.323 246 H C -1.673 173.910 175.328 0.426 0.000 1.326 246 H CA -1.009 55.213 56.048 0.291 0.000 1.124 246 H CB 1.770 31.510 29.762 -0.037 0.000 1.853 246 H HN 0.364 nan 8.280 nan 0.000 0.536 247 S N 0.189 116.251 115.700 0.603 0.000 2.547 247 S HA 0.533 5.003 4.470 -0.000 0.000 0.281 247 S C -1.171 173.665 174.600 0.394 0.000 1.118 247 S CA -0.849 57.660 58.200 0.514 0.000 0.947 247 S CB 1.177 64.796 63.200 0.699 0.000 1.053 247 S HN 0.615 nan 8.310 nan 0.000 0.482 248 R N 2.422 123.129 120.500 0.346 0.000 2.288 248 R HA 0.492 4.832 4.340 -0.000 0.000 0.326 248 R C 0.246 176.695 176.300 0.247 0.000 0.959 248 R CA -0.617 55.652 56.100 0.282 0.000 0.834 248 R CB 1.613 32.016 30.300 0.170 0.000 1.157 248 R HN 0.649 nan 8.270 nan 0.000 0.470 249 G N 1.572 110.552 108.800 0.299 0.000 2.338 249 G HA2 0.203 4.163 3.960 -0.000 0.000 0.298 249 G HA3 0.203 4.163 3.960 -0.000 0.000 0.298 249 G C -0.287 174.775 174.900 0.271 0.000 1.140 249 G CA -0.224 45.061 45.100 0.308 0.000 0.860 249 G HN 0.343 nan 8.290 nan 0.000 0.470 250 T N 3.009 117.627 114.554 0.106 0.000 2.749 250 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 250 T C -0.467 174.177 174.700 -0.094 0.000 0.936 250 T CA 0.059 62.273 62.100 0.189 0.000 1.060 250 T CB 0.232 69.179 68.868 0.132 0.000 0.904 250 T HN 0.491 nan 8.240 nan 0.000 0.500 251 H N 3.934 123.271 119.070 0.445 0.000 2.917 251 H HA 0.363 4.919 4.556 -0.000 0.000 0.279 251 H C -0.641 174.904 175.328 0.363 0.000 1.211 251 H CA -0.333 56.008 56.048 0.489 0.000 1.534 251 H CB 0.626 30.638 29.762 0.417 0.000 1.581 251 H HN 0.476 nan 8.280 nan 0.000 0.510 252 I N 4.100 124.916 120.570 0.411 0.000 2.406 252 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 252 I C -0.255 176.077 176.117 0.360 0.000 0.999 252 I CA -0.596 60.884 61.300 0.301 0.000 1.124 252 I CB 2.196 40.243 38.000 0.080 0.000 1.289 252 I HN 0.172 nan 8.210 nan 0.000 0.441 253 L N 5.506 126.898 121.223 0.282 0.000 2.325 253 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 253 L C -0.331 176.749 176.870 0.350 0.000 1.023 253 L CA -0.358 54.644 54.840 0.269 0.000 0.811 253 L CB 1.979 44.163 42.059 0.208 0.000 1.249 253 L HN 0.511 nan 8.230 nan 0.000 0.431 254 T N 2.382 117.125 114.554 0.314 0.000 2.949 254 T HA 0.343 4.693 4.350 -0.000 0.000 0.300 254 T C -2.654 172.036 174.700 -0.017 0.000 0.988 254 T CA -1.241 60.980 62.100 0.202 0.000 0.993 254 T CB 2.012 71.094 68.868 0.357 0.000 0.984 254 T HN 0.206 nan 8.240 nan 0.000 0.442 255 P HA 0.142 nan 4.420 nan 0.000 0.265 255 P C 0.548 177.643 177.300 -0.342 0.000 1.193 255 P CA 0.139 63.003 63.100 -0.393 0.000 0.765 255 P CB 1.140 32.392 31.700 -0.746 0.000 0.823 256 E N 1.757 121.819 120.200 -0.231 0.000 2.121 256 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 256 E C 0.355 176.903 176.600 -0.087 0.000 0.940 256 E CA 0.659 56.949 56.400 -0.182 0.000 0.884 256 E CB 0.371 29.910 29.700 -0.269 0.000 0.874 256 E HN 0.564 nan 8.360 nan 0.000 0.471 257 T N -1.959 112.621 114.554 0.044 0.000 2.773 257 T HA 0.239 4.589 4.350 -0.000 0.000 0.278 257 T C 0.728 175.644 174.700 0.360 0.000 1.011 257 T CA -0.397 61.824 62.100 0.202 0.000 1.014 257 T CB 1.257 70.197 68.868 0.121 0.000 1.293 257 T HN 0.001 nan 8.240 nan 0.000 0.554 258 E N 0.415 120.788 120.200 0.288 0.000 2.204 258 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 258 E C 1.386 178.067 176.600 0.135 0.000 0.990 258 E CA 1.500 57.987 56.400 0.145 0.000 0.821 258 E CB -0.633 29.047 29.700 -0.034 0.000 0.750 258 E HN 0.771 nan 8.360 nan 0.000 0.477 259 A N -0.248 122.636 122.820 0.107 0.000 2.606 259 A HA 0.461 4.781 4.320 -0.000 0.000 0.290 259 A C -0.125 177.488 177.584 0.050 0.000 1.174 259 A CA 0.188 52.268 52.037 0.072 0.000 0.958 259 A CB 0.054 19.082 19.000 0.048 0.000 1.194 259 A HN 0.174 nan 8.150 nan 0.000 0.526 260 S N -1.085 114.641 115.700 0.043 0.000 2.570 260 S HA 0.739 5.209 4.470 -0.000 0.000 0.270 260 S C -0.599 173.928 174.600 -0.122 0.000 1.149 260 S CA -0.265 57.896 58.200 -0.065 0.000 0.837 260 S CB 1.268 64.454 63.200 -0.024 0.000 1.124 260 S HN 1.367 nan 8.310 nan 0.000 0.465 261 C N 0.116 119.242 119.300 -0.291 0.000 3.288 261 C HA 0.779 5.239 4.460 -0.000 0.000 0.318 261 C C -1.085 173.681 174.990 -0.374 0.000 1.356 261 C CA -0.768 58.097 59.018 -0.256 0.000 1.359 261 C CB 0.621 28.355 27.740 -0.009 0.000 1.688 261 C HN 1.023 nan 8.230 nan 0.000 0.467 262 H N 0.253 119.330 119.070 0.010 0.000 2.463 262 H HA 0.420 4.976 4.556 -0.000 0.000 0.332 262 H C -1.483 173.799 175.328 -0.075 0.000 1.127 262 H CA 0.116 56.145 56.048 -0.031 0.000 1.238 262 H CB 1.469 31.310 29.762 0.132 0.000 1.478 262 H HN 0.856 nan 8.280 nan 0.000 0.499 263 Y N 3.313 123.430 120.300 -0.305 0.000 2.332 263 Y HA 0.255 4.805 4.550 -0.000 0.000 0.326 263 Y C -1.377 174.424 175.900 -0.165 0.000 0.978 263 Y CA -0.977 57.105 58.100 -0.030 0.000 1.205 263 Y CB 0.655 39.309 38.460 0.323 0.000 1.131 263 Y HN 0.399 nan 8.280 nan 0.000 0.462 264 F N 7.578 127.898 119.950 0.617 0.000 2.404 264 F HA 0.405 4.932 4.527 0.001 0.000 0.354 264 F C -0.537 175.449 175.800 0.310 0.000 1.122 264 F CA -0.891 57.275 58.000 0.275 0.000 1.080 264 F CB 0.689 39.730 39.000 0.068 0.000 1.131 264 F HN 0.347 nan 8.300 nan 0.000 0.471 265 F N 0.407 120.476 119.950 0.197 0.000 2.593 265 F HA 1.042 5.569 4.527 0.000 0.000 0.320 265 F C -0.292 175.505 175.800 -0.005 0.000 1.060 265 F CA -1.488 56.519 58.000 0.011 0.000 0.940 265 F CB 1.746 40.637 39.000 -0.182 0.000 1.268 265 F HN 0.636 nan 8.300 nan 0.000 0.475 266 G N -0.137 108.723 108.800 0.101 0.000 2.576 266 G HA2 0.496 4.456 3.960 -0.000 0.000 0.290 266 G HA3 0.496 4.456 3.960 -0.000 0.000 0.290 266 G C -2.193 172.786 174.900 0.132 0.000 1.442 266 G CA -0.791 44.360 45.100 0.085 0.000 0.792 266 G HN 0.911 nan 8.290 nan 0.000 0.491 267 S N -0.658 115.131 115.700 0.148 0.000 2.614 267 S HA 0.698 5.168 4.470 -0.000 0.000 0.288 267 S C -0.652 174.027 174.600 0.132 0.000 1.137 267 S CA -0.429 57.881 58.200 0.185 0.000 0.992 267 S CB 1.402 64.734 63.200 0.219 0.000 1.026 267 S HN 0.797 nan 8.310 nan 0.000 0.486 268 S N 4.645 120.429 115.700 0.139 0.000 2.532 268 S HA 0.436 4.906 4.470 -0.000 0.000 0.318 268 S C -0.141 174.608 174.600 0.248 0.000 1.083 268 S CA -0.888 57.379 58.200 0.112 0.000 1.131 268 S CB 0.402 63.560 63.200 -0.071 0.000 0.973 268 S HN 0.804 nan 8.310 nan 0.000 0.468 269 R N 1.897 122.493 120.500 0.160 0.000 2.604 269 R HA 0.462 4.802 4.340 -0.000 0.000 0.287 269 R C 0.055 176.268 176.300 -0.144 0.000 0.970 269 R CA -0.855 55.223 56.100 -0.037 0.000 0.946 269 R CB 0.495 30.432 30.300 -0.606 0.000 1.127 269 R HN 0.634 nan 8.270 nan 0.000 0.473 270 N N 1.518 120.046 118.700 -0.287 0.000 2.273 270 N HA 0.122 4.862 4.740 -0.000 0.000 0.231 270 N C -1.093 174.295 175.510 -0.202 0.000 1.134 270 N CA -0.714 52.080 53.050 -0.426 0.000 0.856 270 N CB 0.218 38.304 38.487 -0.668 0.000 1.068 270 N HN 0.503 nan 8.380 nan 0.000 0.510 271 F N -2.980 116.822 119.950 -0.246 0.000 2.588 271 F HA 0.698 5.225 4.527 -0.000 0.000 0.310 271 F C 0.701 176.416 175.800 -0.140 0.000 1.082 271 F CA -1.015 56.859 58.000 -0.211 0.000 0.929 271 F CB 1.157 39.980 39.000 -0.295 0.000 1.254 271 F HN -0.079 nan 8.300 nan 0.000 0.455 272 G N 2.791 111.610 108.800 0.031 0.000 2.356 272 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.296 272 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.296 272 G C 0.704 175.533 174.900 -0.118 0.000 1.022 272 G CA 0.674 45.766 45.100 -0.014 0.000 0.961 272 G HN 0.897 nan 8.290 nan 0.000 0.510 273 I N -0.438 120.058 120.570 -0.123 0.000 2.118 273 I HA -0.134 4.036 4.170 -0.000 0.000 0.241 273 I C 1.224 177.299 176.117 -0.070 0.000 1.070 273 I CA 1.663 62.894 61.300 -0.115 0.000 1.327 273 I CB -0.135 37.810 38.000 -0.091 0.000 1.034 273 I HN 0.148 nan 8.210 nan 0.000 0.405 274 D N 1.527 121.900 120.400 -0.044 0.000 3.110 274 D HA 0.110 4.750 4.640 -0.000 0.000 0.254 274 D C -0.442 175.848 176.300 -0.017 0.000 1.283 274 D CA 0.302 54.286 54.000 -0.026 0.000 0.944 274 D CB -0.009 40.781 40.800 -0.018 0.000 1.066 274 D HN 0.175 nan 8.370 nan 0.000 0.496 275 D N 1.316 121.704 120.400 -0.021 0.000 2.421 275 D HA 0.118 4.758 4.640 -0.000 0.000 0.254 275 D C -1.670 174.629 176.300 -0.002 0.000 1.238 275 D CA -1.801 52.196 54.000 -0.005 0.000 0.919 275 D CB 2.447 43.249 40.800 0.005 0.000 1.152 275 D HN -0.043 nan 8.370 nan 0.000 0.552 276 P HA -0.104 nan 4.420 nan 0.000 0.220 276 P C 0.932 178.244 177.300 0.020 0.000 1.148 276 P CA 0.645 63.752 63.100 0.011 0.000 0.803 276 P CB 0.780 32.486 31.700 0.011 0.000 0.782 277 E N -0.102 120.113 120.200 0.024 0.000 2.085 277 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 277 E C 2.100 178.725 176.600 0.041 0.000 0.994 277 E CA 1.019 57.439 56.400 0.034 0.000 0.801 277 E CB -0.746 28.977 29.700 0.037 0.000 0.743 277 E HN 0.338 nan 8.360 nan 0.000 0.453 278 M N 0.899 120.523 119.600 0.040 0.000 2.229 278 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 278 M C 1.190 177.512 176.300 0.037 0.000 1.063 278 M CA 1.251 56.579 55.300 0.047 0.000 1.114 278 M CB 0.123 32.743 32.600 0.034 0.000 1.387 278 M HN -0.118 nan 8.290 nan 0.000 0.420 279 D N 0.058 120.473 120.400 0.025 0.000 2.084 279 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 279 D C 1.869 178.201 176.300 0.053 0.000 0.990 279 D CA 1.724 55.743 54.000 0.031 0.000 0.826 279 D CB -0.808 40.005 40.800 0.022 0.000 0.971 279 D HN 0.515 nan 8.370 nan 0.000 0.453 280 G N 0.751 109.581 108.800 0.050 0.000 2.476 280 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 280 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 280 G C 1.754 176.696 174.900 0.070 0.000 1.164 280 G CA 1.031 46.166 45.100 0.058 0.000 0.768 280 G HN 0.327 nan 8.290 nan 0.000 0.560 281 V N 0.476 120.430 119.914 0.066 0.000 2.667 281 V HA 0.119 4.239 4.120 -0.000 0.000 0.252 281 V C 2.616 178.755 176.094 0.075 0.000 1.065 281 V CA 1.148 63.489 62.300 0.067 0.000 1.083 281 V CB -0.117 31.747 31.823 0.069 0.000 0.692 281 V HN 0.396 nan 8.190 nan 0.000 0.468 282 L N -0.577 120.699 121.223 0.088 0.000 2.492 282 L HA 0.106 4.446 4.340 -0.000 0.000 0.223 282 L C 2.318 179.301 176.870 0.188 0.000 1.132 282 L CA 0.637 55.546 54.840 0.115 0.000 0.850 282 L CB -0.347 41.775 42.059 0.105 0.000 0.966 282 L HN 0.182 nan 8.230 nan 0.000 0.454 283 R N -0.757 119.849 120.500 0.178 0.000 2.334 283 R HA 0.111 4.451 4.340 -0.000 0.000 0.216 283 R C 0.646 177.135 176.300 0.315 0.000 0.905 283 R CA -0.100 56.152 56.100 0.253 0.000 1.064 283 R CB 0.529 30.920 30.300 0.151 0.000 1.046 283 R HN 0.023 nan 8.270 nan 0.000 0.508 284 S N 0.529 116.344 115.700 0.193 0.000 2.489 284 S HA 0.005 4.475 4.470 -0.000 0.000 0.277 284 S C 0.937 175.515 174.600 -0.037 0.000 1.230 284 S CA -0.815 57.456 58.200 0.119 0.000 1.053 284 S CB 0.545 63.771 63.200 0.044 0.000 0.955 284 S HN 0.460 nan 8.310 nan 0.000 0.488 285 W N 5.000 126.189 121.300 -0.184 0.000 2.333 285 W HA -0.217 4.442 4.660 -0.001 0.000 0.316 285 W C 1.302 177.564 176.519 -0.428 0.000 1.215 285 W CA 1.804 58.851 57.345 -0.496 0.000 1.278 285 W CB -0.340 28.996 29.460 -0.207 0.000 1.154 285 W HN 0.840 nan 8.180 nan 0.000 0.486 286 Q N -0.065 119.575 119.800 -0.266 0.000 2.172 286 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 286 Q C 2.429 178.238 176.000 -0.318 0.000 0.964 286 Q CA 1.534 57.135 55.803 -0.336 0.000 0.855 286 Q CB -0.369 28.284 28.738 -0.141 0.000 0.918 286 Q HN 0.314 nan 8.270 nan 0.000 0.444 287 A N 0.282 122.966 122.820 -0.226 0.000 2.021 287 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 287 A C 1.872 179.394 177.584 -0.102 0.000 1.163 287 A CA 1.182 53.161 52.037 -0.097 0.000 0.676 287 A CB 0.053 19.047 19.000 -0.011 0.000 0.818 287 A HN 0.203 nan 8.150 nan 0.000 0.453 288 Q N -1.906 117.737 119.800 -0.263 0.000 2.391 288 Q HA 0.457 4.797 4.340 -0.000 0.000 0.243 288 Q C 1.450 177.251 176.000 -0.332 0.000 0.874 288 Q CA 1.215 56.887 55.803 -0.219 0.000 0.950 288 Q CB 0.145 28.797 28.738 -0.143 0.000 1.103 288 Q HN 0.417 nan 8.270 nan 0.000 0.544 289 A N -0.494 121.838 122.820 -0.814 0.000 2.042 289 A HA 0.512 4.832 4.320 -0.000 0.000 0.207 289 A C -0.379 176.753 177.584 -0.753 0.000 1.598 289 A CA 0.233 51.692 52.037 -0.964 0.000 0.818 289 A CB 0.484 18.230 19.000 -2.089 0.000 1.169 289 A HN 0.240 nan 8.150 nan 0.000 0.548 290 L N 0.649 121.221 121.223 -1.085 0.000 2.528 290 L HA 0.502 4.842 4.340 -0.000 0.000 0.267 290 L C -1.008 175.588 176.870 -0.456 0.000 0.961 290 L CA -0.443 54.033 54.840 -0.605 0.000 0.866 290 L CB 1.791 43.557 42.059 -0.490 0.000 1.248 290 L HN 0.118 nan 8.230 nan 0.000 0.404 291 V N 4.510 124.284 119.914 -0.232 0.000 2.811 291 V HA 0.114 4.234 4.120 -0.000 0.000 0.302 291 V C 1.685 177.737 176.094 -0.070 0.000 1.063 291 V CA -0.077 62.125 62.300 -0.162 0.000 1.088 291 V CB 0.985 32.738 31.823 -0.118 0.000 0.982 291 V HN 0.899 nan 8.190 nan 0.000 0.485 292 K N 2.231 122.612 120.400 -0.032 0.000 2.089 292 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 292 K C 2.002 178.612 176.600 0.017 0.000 1.048 292 K CA 2.386 58.688 56.287 0.025 0.000 0.926 292 K CB -0.105 32.405 32.500 0.017 0.000 0.714 292 K HN 0.860 nan 8.250 nan 0.000 0.448 293 E N 0.205 120.403 120.200 -0.005 0.000 2.097 293 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 293 E C 1.268 177.876 176.600 0.012 0.000 1.000 293 E CA 1.799 58.201 56.400 0.003 0.000 0.804 293 E CB -0.017 29.682 29.700 -0.001 0.000 0.740 293 E HN 0.379 nan 8.360 nan 0.000 0.454 294 D N 0.144 120.549 120.400 0.008 0.000 2.183 294 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 294 D C 1.815 178.133 176.300 0.031 0.000 0.969 294 D CA 0.691 54.700 54.000 0.015 0.000 0.842 294 D CB -0.110 40.693 40.800 0.005 0.000 0.957 294 D HN 0.203 nan 8.370 nan 0.000 0.484 295 K N 0.988 121.417 120.400 0.049 0.000 2.057 295 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 295 K C 1.979 178.616 176.600 0.062 0.000 1.049 295 K CA 0.743 57.084 56.287 0.089 0.000 0.931 295 K CB 0.058 32.649 32.500 0.152 0.000 0.714 295 K HN -0.119 nan 8.250 nan 0.000 0.440 296 V N 0.957 120.898 119.914 0.045 0.000 2.392 296 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 296 V C 2.312 178.420 176.094 0.023 0.000 1.059 296 V CA 1.528 63.846 62.300 0.031 0.000 1.051 296 V CB -0.180 31.656 31.823 0.021 0.000 0.658 296 V HN 0.178 nan 8.190 nan 0.000 0.455 297 V N 0.522 120.449 119.914 0.021 0.000 2.270 297 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 297 V C 2.544 178.646 176.094 0.013 0.000 1.043 297 V CA 2.099 64.407 62.300 0.013 0.000 1.014 297 V CB -0.497 31.333 31.823 0.010 0.000 0.645 297 V HN 0.554 nan 8.190 nan 0.000 0.447 298 V N -1.293 118.633 119.914 0.020 0.000 2.490 298 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 298 V C 2.084 178.189 176.094 0.019 0.000 1.061 298 V CA 2.022 64.332 62.300 0.016 0.000 1.064 298 V CB -0.929 30.907 31.823 0.023 0.000 0.670 298 V HN 0.615 nan 8.190 nan 0.000 0.461 299 E N 1.157 121.373 120.200 0.027 0.000 2.152 299 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 299 E C 2.363 178.973 176.600 0.018 0.000 0.983 299 E CA 1.136 57.550 56.400 0.024 0.000 0.818 299 E CB -0.270 29.449 29.700 0.031 0.000 0.758 299 E HN 0.731 nan 8.360 nan 0.000 0.467 300 A N 1.169 123.998 122.820 0.014 0.000 1.929 300 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 300 A C 2.127 179.713 177.584 0.004 0.000 1.176 300 A CA 0.726 52.767 52.037 0.007 0.000 0.628 300 A CB -0.402 18.599 19.000 0.002 0.000 0.816 300 A HN 0.104 nan 8.150 nan 0.000 0.444 301 I N -0.579 119.993 120.570 0.003 0.000 2.226 301 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 301 I C 2.518 178.639 176.117 0.007 0.000 1.100 301 I CA 1.713 63.014 61.300 0.001 0.000 1.374 301 I CB -0.225 37.772 38.000 -0.004 0.000 1.057 301 I HN 0.357 nan 8.210 nan 0.000 0.413 302 E N 1.451 121.657 120.200 0.010 0.000 2.118 302 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 302 E C 2.196 178.807 176.600 0.019 0.000 0.992 302 E CA 1.489 57.897 56.400 0.014 0.000 0.804 302 E CB -0.080 29.631 29.700 0.018 0.000 0.741 302 E HN 0.276 nan 8.360 nan 0.000 0.458 303 R N -0.495 120.016 120.500 0.018 0.000 2.237 303 R HA 0.034 4.374 4.340 -0.000 0.000 0.219 303 R C 1.838 178.155 176.300 0.028 0.000 1.080 303 R CA 1.005 57.117 56.100 0.021 0.000 0.995 303 R CB -0.045 30.263 30.300 0.015 0.000 0.875 303 R HN 0.064 nan 8.270 nan 0.000 0.462 304 R N -0.214 120.302 120.500 0.026 0.000 2.334 304 R HA 0.104 4.444 4.340 -0.000 0.000 0.216 304 R C 1.875 178.222 176.300 0.077 0.000 0.905 304 R CA -0.078 56.049 56.100 0.044 0.000 1.064 304 R CB 0.109 30.416 30.300 0.012 0.000 1.046 304 R HN 0.082 nan 8.270 nan 0.000 0.508 305 R N 1.081 121.612 120.500 0.051 0.000 2.091 305 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 305 R C 1.938 178.267 176.300 0.049 0.000 1.136 305 R CA 1.711 57.837 56.100 0.042 0.000 0.959 305 R CB -0.172 30.140 30.300 0.020 0.000 0.856 305 R HN 0.220 nan 8.270 nan 0.000 0.437 306 A N 0.086 122.939 122.820 0.054 0.000 1.883 306 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 306 A C 2.042 179.656 177.584 0.050 0.000 1.186 306 A CA 1.513 53.575 52.037 0.042 0.000 0.624 306 A CB -0.958 18.069 19.000 0.044 0.000 0.822 306 A HN 0.629 nan 8.150 nan 0.000 0.444 307 Y N 0.939 121.235 120.300 -0.008 0.000 2.145 307 Y HA -0.210 4.340 4.550 0.001 0.000 0.286 307 Y C 2.565 178.460 175.900 -0.009 0.000 1.145 307 Y CA 2.494 60.590 58.100 -0.008 0.000 1.148 307 Y CB -0.259 38.197 38.460 -0.007 0.000 0.981 307 Y HN 0.212 nan 8.280 nan 0.000 0.507 308 V N -1.651 118.378 119.914 0.192 0.000 2.407 308 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 308 V C 1.747 177.833 176.094 -0.013 0.000 1.055 308 V CA 2.236 64.597 62.300 0.102 0.000 1.049 308 V CB -0.792 31.089 31.823 0.097 0.000 0.662 308 V HN 0.482 nan 8.190 nan 0.000 0.455 309 E N 1.175 121.361 120.200 -0.023 0.000 2.076 309 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 309 E C 2.458 179.010 176.600 -0.081 0.000 0.979 309 E CA 1.120 57.494 56.400 -0.042 0.000 0.807 309 E CB -0.394 29.289 29.700 -0.028 0.000 0.761 309 E HN 0.693 nan 8.360 nan 0.000 0.454 310 A N 1.834 124.583 122.820 -0.119 0.000 1.908 310 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 310 A C 1.277 178.747 177.584 -0.190 0.000 1.181 310 A CA 1.093 53.038 52.037 -0.155 0.000 0.627 310 A CB -0.302 18.578 19.000 -0.200 0.000 0.818 310 A HN 0.144 nan 8.150 nan 0.000 0.445 311 N N -1.570 116.975 118.700 -0.259 0.000 2.491 311 N HA 0.371 5.111 4.740 -0.000 0.000 0.279 311 N C 0.466 175.910 175.510 -0.110 0.000 1.236 311 N CA 0.396 53.317 53.050 -0.215 0.000 0.982 311 N CB 0.711 39.005 38.487 -0.321 0.000 1.194 311 N HN 0.139 nan 8.380 nan 0.000 0.582 312 G N 0.337 109.095 108.800 -0.069 0.000 3.782 312 G HA2 0.262 4.222 3.960 -0.000 0.000 0.288 312 G HA3 0.262 4.222 3.960 -0.000 0.000 0.288 312 G C 0.337 175.225 174.900 -0.020 0.000 1.300 312 G CA -0.243 44.833 45.100 -0.040 0.000 1.261 312 G HN 0.424 nan 8.290 nan 0.000 0.591 313 I N 0.968 121.532 120.570 -0.010 0.000 2.452 313 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 313 I C 0.481 176.603 176.117 0.008 0.000 1.079 313 I CA -0.001 61.309 61.300 0.016 0.000 1.387 313 I CB 0.648 38.684 38.000 0.059 0.000 1.404 313 I HN 0.063 nan 8.210 nan 0.000 0.522 314 R N 6.728 127.230 120.500 0.003 0.000 2.711 314 R HA 0.538 4.878 4.340 -0.000 0.000 0.284 314 R C -2.267 174.030 176.300 -0.005 0.000 0.968 314 R CA -1.670 54.427 56.100 -0.005 0.000 0.924 314 R CB 1.185 31.479 30.300 -0.010 0.000 1.162 314 R HN 0.465 nan 8.270 nan 0.000 0.465 315 P HA 0.153 nan 4.420 nan 0.000 0.271 315 P C -1.278 176.012 177.300 -0.016 0.000 1.218 315 P CA -0.419 62.672 63.100 -0.015 0.000 0.780 315 P CB 1.093 32.778 31.700 -0.025 0.000 0.901 316 A N 4.603 127.414 122.820 -0.015 0.000 2.253 316 A HA 0.488 4.808 4.320 -0.000 0.000 0.316 316 A C 0.439 178.012 177.584 -0.020 0.000 1.327 316 A CA -0.729 51.300 52.037 -0.015 0.000 0.917 316 A CB 0.043 19.037 19.000 -0.010 0.000 1.162 316 A HN 0.434 nan 8.150 nan 0.000 0.535 317 M N 2.460 122.046 119.600 -0.023 0.000 2.242 317 M HA 0.356 4.836 4.480 -0.000 0.000 0.344 317 M C -0.101 176.185 176.300 -0.023 0.000 1.140 317 M CA 0.327 55.611 55.300 -0.028 0.000 1.160 317 M CB 0.103 32.684 32.600 -0.032 0.000 1.491 317 M HN 0.547 nan 8.290 nan 0.000 0.459 318 L N 0.705 121.913 121.223 -0.025 0.000 2.298 318 L HA 0.408 4.748 4.340 -0.000 0.000 0.268 318 L C 1.480 178.339 176.870 -0.019 0.000 1.010 318 L CA -0.498 54.331 54.840 -0.018 0.000 0.812 318 L CB 1.458 43.508 42.059 -0.015 0.000 1.331 318 L HN 0.864 nan 8.230 nan 0.000 0.450 319 S N -1.173 114.520 115.700 -0.012 0.000 2.440 319 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 319 S C 1.449 176.042 174.600 -0.012 0.000 1.010 319 S CA 0.941 59.135 58.200 -0.010 0.000 0.972 319 S CB -0.895 62.302 63.200 -0.004 0.000 0.774 319 S HN 0.810 nan 8.310 nan 0.000 0.501 320 C N 0.013 119.305 119.300 -0.014 0.000 2.613 320 C HA 0.403 4.863 4.460 -0.000 0.000 0.273 320 C C 1.145 176.107 174.990 -0.047 0.000 1.304 320 C CA -0.607 58.399 59.018 -0.020 0.000 1.702 320 C CB -1.050 26.685 27.740 -0.009 0.000 1.792 320 C HN 0.352 nan 8.230 nan 0.000 0.588 321 D N 1.014 121.385 120.400 -0.047 0.000 2.349 321 D HA -0.016 4.624 4.640 -0.000 0.000 0.214 321 D C 1.930 178.193 176.300 -0.061 0.000 1.063 321 D CA 0.238 54.201 54.000 -0.062 0.000 0.847 321 D CB -0.146 40.618 40.800 -0.060 0.000 0.933 321 D HN 0.681 nan 8.370 nan 0.000 0.513 322 E N 1.536 121.708 120.200 -0.047 0.000 2.048 322 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 322 E C 1.956 178.519 176.600 -0.062 0.000 1.021 322 E CA 1.455 57.828 56.400 -0.046 0.000 0.825 322 E CB 0.142 29.824 29.700 -0.030 0.000 0.756 322 E HN 0.168 nan 8.360 nan 0.000 0.454 323 A N 1.108 123.892 122.820 -0.059 0.000 1.883 323 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 323 A C 2.418 179.927 177.584 -0.125 0.000 1.186 323 A CA 2.325 54.317 52.037 -0.075 0.000 0.624 323 A CB -0.958 18.015 19.000 -0.046 0.000 0.822 323 A HN 0.446 nan 8.150 nan 0.000 0.444 324 A N -0.696 122.052 122.820 -0.120 0.000 1.908 324 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 324 A C 2.248 179.733 177.584 -0.164 0.000 1.181 324 A CA 1.943 53.890 52.037 -0.150 0.000 0.627 324 A CB -1.006 17.919 19.000 -0.125 0.000 0.818 324 A HN 0.441 nan 8.150 nan 0.000 0.445 325 V N -0.127 119.711 119.914 -0.126 0.000 2.343 325 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 325 V C 2.645 178.658 176.094 -0.135 0.000 1.051 325 V CA 2.253 64.484 62.300 -0.115 0.000 1.036 325 V CB -0.809 30.965 31.823 -0.081 0.000 0.654 325 V HN 0.530 nan 8.190 nan 0.000 0.451 326 R N -0.514 119.901 120.500 -0.142 0.000 2.081 326 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 326 R C 2.257 178.399 176.300 -0.265 0.000 1.131 326 R CA 1.424 57.431 56.100 -0.154 0.000 0.960 326 R CB -0.563 29.665 30.300 -0.120 0.000 0.856 326 R HN 0.392 nan 8.270 nan 0.000 0.436 327 V N 0.254 119.930 119.914 -0.396 0.000 2.343 327 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 327 V C 2.396 178.190 176.094 -0.500 0.000 1.051 327 V CA 2.055 63.913 62.300 -0.738 0.000 1.036 327 V CB -0.426 30.869 31.823 -0.881 0.000 0.654 327 V HN 0.366 nan 8.190 nan 0.000 0.451 328 S N -0.405 115.113 115.700 -0.304 0.000 2.370 328 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 328 S C 2.173 176.694 174.600 -0.132 0.000 1.033 328 S CA 1.713 59.798 58.200 -0.191 0.000 1.011 328 S CB -0.239 62.872 63.200 -0.148 0.000 0.852 328 S HN 0.575 nan 8.310 nan 0.000 0.457 329 R N 0.425 120.848 120.500 -0.128 0.000 2.092 329 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 329 R C 2.361 178.633 176.300 -0.047 0.000 1.119 329 R CA 1.334 57.390 56.100 -0.074 0.000 0.970 329 R CB -0.210 30.051 30.300 -0.065 0.000 0.864 329 R HN 0.410 nan 8.270 nan 0.000 0.440 330 E N 0.811 120.959 120.200 -0.088 0.000 2.072 330 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 330 E C 2.055 178.714 176.600 0.098 0.000 0.985 330 E CA 0.985 57.389 56.400 0.007 0.000 0.801 330 E CB -0.083 29.603 29.700 -0.023 0.000 0.750 330 E HN 0.385 nan 8.360 nan 0.000 0.452 331 I N 1.002 121.612 120.570 0.066 0.000 2.252 331 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 331 I C 2.626 178.816 176.117 0.123 0.000 1.102 331 I CA 1.128 62.531 61.300 0.171 0.000 1.385 331 I CB -0.256 37.839 38.000 0.159 0.000 1.064 331 I HN 0.128 nan 8.210 nan 0.000 0.414 332 E N 1.645 121.879 120.200 0.057 0.000 2.077 332 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 332 E C 2.131 178.764 176.600 0.056 0.000 0.989 332 E CA 1.315 57.742 56.400 0.045 0.000 0.800 332 E CB 0.120 29.826 29.700 0.009 0.000 0.746 332 E HN 0.397 nan 8.360 nan 0.000 0.452 333 K N 0.200 120.634 120.400 0.058 0.000 2.057 333 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 333 K C 2.294 178.943 176.600 0.081 0.000 1.049 333 K CA 1.247 57.571 56.287 0.062 0.000 0.931 333 K CB -0.134 32.404 32.500 0.063 0.000 0.714 333 K HN 0.222 nan 8.250 nan 0.000 0.440 334 L N 1.088 122.377 121.223 0.110 0.000 2.083 334 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 334 L C 2.206 179.140 176.870 0.107 0.000 1.083 334 L CA 1.343 56.255 54.840 0.120 0.000 0.752 334 L CB -0.426 41.729 42.059 0.160 0.000 0.899 334 L HN 0.253 nan 8.230 nan 0.000 0.433 335 E N -0.157 120.109 120.200 0.109 0.000 2.047 335 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 335 E C 2.218 178.858 176.600 0.067 0.000 0.987 335 E CA 1.092 57.550 56.400 0.096 0.000 0.799 335 E CB -0.131 29.624 29.700 0.091 0.000 0.752 335 E HN 0.566 nan 8.360 nan 0.000 0.449 336 Q N 0.681 120.515 119.800 0.057 0.000 2.084 336 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 336 Q C 2.431 178.459 176.000 0.046 0.000 0.978 336 Q CA 1.067 56.895 55.803 0.043 0.000 0.844 336 Q CB -0.208 28.552 28.738 0.036 0.000 0.898 336 Q HN 0.300 nan 8.270 nan 0.000 0.426 337 L N 0.690 121.946 121.223 0.055 0.000 1.971 337 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 337 L C 2.384 179.287 176.870 0.055 0.000 1.072 337 L CA 1.562 56.435 54.840 0.055 0.000 0.758 337 L CB -0.593 41.506 42.059 0.065 0.000 0.889 337 L HN 0.283 nan 8.230 nan 0.000 0.433 338 E N -0.021 120.216 120.200 0.062 0.000 2.038 338 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 338 E C 2.255 178.885 176.600 0.050 0.000 1.000 338 E CA 1.340 57.776 56.400 0.060 0.000 0.803 338 E CB -0.206 29.534 29.700 0.067 0.000 0.750 338 E HN 0.503 nan 8.360 nan 0.000 0.448 339 A N 1.278 124.125 122.820 0.045 0.000 1.940 339 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 339 A C 2.355 179.956 177.584 0.029 0.000 1.176 339 A CA 1.785 53.842 52.037 0.034 0.000 0.631 339 A CB -0.666 18.350 19.000 0.027 0.000 0.814 339 A HN 0.327 nan 8.150 nan 0.000 0.446 340 A N 0.032 122.871 122.820 0.031 0.000 1.883 340 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 340 A C 2.211 179.811 177.584 0.027 0.000 1.186 340 A CA 1.634 53.688 52.037 0.027 0.000 0.624 340 A CB -0.552 18.465 19.000 0.029 0.000 0.822 340 A HN 0.589 nan 8.150 nan 0.000 0.444 341 R N -0.359 120.161 120.500 0.033 0.000 2.132 341 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 341 R C 1.217 177.533 176.300 0.027 0.000 1.125 341 R CA 1.601 57.720 56.100 0.032 0.000 0.914 341 R CB -1.366 28.958 30.300 0.039 0.000 0.845 341 R HN 0.636 nan 8.270 nan 0.000 0.431 342 L N 0.000 121.240 121.223 0.028 0.000 2.949 342 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 342 L CA 0.000 54.854 54.840 0.024 0.000 0.813 342 L CB 0.000 42.075 42.059 0.026 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502