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 3nuw_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXTARYIA IDWGSTNLRA WLYQGEECLE SRQSEAGVTR LNGRSPAAVL DATA SEQUENCE AEITQHWRDG ATPVVXAGXV GSNVGWKIAP YLPLPAAFSD IGQQLTAVGD DATA SEQUENCE NIWIIPGLCV SRDDNHNVXR GEETQLLGAR ALAPSSVYVX PGTHCKWVLA DATA SEQUENCE DRRQIHDFRT VLTGELHHLL LQLSLVGAGL PPQETSAAAF AAGLQRGINN DATA SEQUENCE PAVLPQLFEV RASHVLGALP REQVSEFLSG LLIGAEVATL SDTFAGQQAI DATA SEQUENCE SLVAGSSLTS RYQQAFAAIG REVSAVAGDT AFQTGIRSIA YAVAN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.552 174.600 -0.080 0.000 1.055 -2 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 -2 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 -1 N N 1.176 119.825 118.700 -0.085 0.000 2.462 -1 N HA 0.618 5.358 4.740 -0.000 0.000 0.242 -1 N C 0.294 175.697 175.510 -0.178 0.000 1.010 -1 N CA 0.207 53.188 53.050 -0.115 0.000 0.939 -1 N CB 0.961 39.401 38.487 -0.079 0.000 1.127 -1 N HN 0.974 nan 8.380 nan 0.000 0.509 3 A N 1.710 124.537 122.820 0.013 0.000 2.363 3 A HA 0.793 5.113 4.320 -0.000 0.000 0.270 3 A C 0.247 177.919 177.584 0.147 0.000 1.121 3 A CA -0.544 51.530 52.037 0.063 0.000 0.800 3 A CB 0.391 19.415 19.000 0.039 0.000 1.052 3 A HN 0.479 nan 8.150 nan 0.000 0.493 4 R N 0.542 121.110 120.500 0.114 0.000 2.410 4 R HA 0.538 4.878 4.340 -0.000 0.000 0.288 4 R C -0.994 175.422 176.300 0.194 0.000 1.051 4 R CA 0.028 56.176 56.100 0.080 0.000 1.021 4 R CB 0.886 31.195 30.300 0.015 0.000 1.032 4 R HN 0.813 nan 8.270 nan 0.000 0.481 5 Y N -0.543 119.820 120.300 0.106 0.000 2.615 5 Y HA 0.655 5.205 4.550 -0.000 0.000 0.341 5 Y C -1.110 174.880 175.900 0.149 0.000 1.089 5 Y CA -1.452 56.724 58.100 0.127 0.000 1.049 5 Y CB 1.185 39.716 38.460 0.118 0.000 1.296 5 Y HN 0.311 nan 8.280 nan 0.000 0.470 6 I N 2.607 123.377 120.570 0.334 0.000 2.406 6 I HA 0.712 4.882 4.170 -0.000 0.000 0.290 6 I C -0.481 175.911 176.117 0.459 0.000 0.999 6 I CA -1.070 60.419 61.300 0.315 0.000 1.124 6 I CB 1.839 40.057 38.000 0.364 0.000 1.289 6 I HN 0.887 nan 8.210 nan 0.000 0.441 7 A N 7.864 130.993 122.820 0.515 0.000 2.292 7 A HA 0.829 5.149 4.320 -0.000 0.000 0.319 7 A C -0.658 177.338 177.584 0.687 0.000 1.206 7 A CA -0.420 51.950 52.037 0.555 0.000 0.835 7 A CB 0.686 19.980 19.000 0.490 0.000 1.164 7 A HN 0.544 nan 8.150 nan 0.000 0.505 8 I N 2.146 123.076 120.570 0.599 0.000 2.498 8 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 8 I C -1.223 175.266 176.117 0.620 0.000 1.032 8 I CA -0.409 61.213 61.300 0.537 0.000 1.073 8 I CB 2.065 40.294 38.000 0.382 0.000 1.251 8 I HN 0.697 nan 8.210 nan 0.000 0.426 9 D N 6.406 127.128 120.400 0.536 0.000 2.453 9 D HA 0.181 4.821 4.640 -0.000 0.000 0.238 9 D C -1.385 175.093 176.300 0.296 0.000 1.088 9 D CA -0.160 54.062 54.000 0.370 0.000 0.854 9 D CB 0.924 41.768 40.800 0.073 0.000 1.076 9 D HN 0.295 nan 8.370 nan 0.000 0.533 10 W N 5.356 126.750 121.300 0.156 0.000 2.322 10 W HA 0.612 5.272 4.660 0.000 0.000 0.321 10 W C -0.077 176.491 176.519 0.081 0.000 0.991 10 W CA -1.040 56.372 57.345 0.112 0.000 1.448 10 W CB 1.095 30.642 29.460 0.144 0.000 1.239 10 W HN 0.420 nan 8.180 nan 0.000 0.399 11 G N 1.591 110.623 108.800 0.386 0.000 2.537 11 G HA2 0.255 4.215 3.960 -0.000 0.000 0.297 11 G HA3 0.255 4.215 3.960 -0.000 0.000 0.297 11 G C 0.517 175.524 174.900 0.179 0.000 1.310 11 G CA -0.388 44.836 45.100 0.208 0.000 1.027 11 G HN 0.273 nan 8.290 nan 0.000 0.505 12 S N -1.153 114.603 115.700 0.094 0.000 2.423 12 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 12 S C 2.059 176.707 174.600 0.080 0.000 1.014 12 S CA 1.792 60.030 58.200 0.063 0.000 0.965 12 S CB -0.086 63.136 63.200 0.037 0.000 0.785 12 S HN 0.896 nan 8.310 nan 0.000 0.495 13 T N -2.351 112.254 114.554 0.084 0.000 3.087 13 T HA 0.355 4.705 4.350 -0.000 0.000 0.283 13 T C -0.247 174.490 174.700 0.062 0.000 0.956 13 T CA -0.511 61.628 62.100 0.065 0.000 0.894 13 T CB 0.008 68.894 68.868 0.031 0.000 1.160 13 T HN 0.161 nan 8.240 nan 0.000 0.532 14 N N 0.381 119.132 118.700 0.086 0.000 2.396 14 N HA 0.647 5.387 4.740 -0.000 0.000 0.275 14 N C -2.247 173.294 175.510 0.051 0.000 1.218 14 N CA -0.803 52.269 53.050 0.037 0.000 0.812 14 N CB 2.202 40.692 38.487 0.006 0.000 1.592 14 N HN 0.221 nan 8.380 nan 0.000 0.480 15 L N 1.606 122.781 121.223 -0.080 0.000 2.409 15 L HA 0.661 5.001 4.340 -0.000 0.000 0.272 15 L C -1.252 175.455 176.870 -0.270 0.000 0.980 15 L CA -0.267 54.424 54.840 -0.247 0.000 0.826 15 L CB 1.403 43.137 42.059 -0.542 0.000 1.268 15 L HN 0.601 nan 8.230 nan 0.000 0.407 16 R N 3.908 124.247 120.500 -0.268 0.000 2.599 16 R HA 0.947 5.287 4.340 -0.000 0.000 0.295 16 R C -1.257 174.743 176.300 -0.501 0.000 0.963 16 R CA -0.803 55.002 56.100 -0.491 0.000 0.883 16 R CB 2.155 32.109 30.300 -0.577 0.000 1.171 16 R HN 0.808 nan 8.270 nan 0.000 0.450 17 A N 2.821 125.279 122.820 -0.603 0.000 2.449 17 A HA 0.732 5.052 4.320 -0.000 0.000 0.302 17 A C -1.692 175.834 177.584 -0.097 0.000 1.048 17 A CA -0.644 51.336 52.037 -0.095 0.000 0.708 17 A CB 1.473 20.501 19.000 0.046 0.000 1.274 17 A HN 0.639 nan 8.150 nan 0.000 0.410 18 W N 1.947 123.435 121.300 0.313 0.000 2.957 18 W HA 0.475 5.135 4.660 -0.000 0.000 0.336 18 W C -1.333 175.065 176.519 -0.202 0.000 1.087 18 W CA -0.801 56.598 57.345 0.091 0.000 1.235 18 W CB 2.059 31.654 29.460 0.225 0.000 1.399 18 W HN 0.621 nan 8.180 nan 0.000 0.480 19 L N 3.837 124.700 121.223 -0.601 0.000 2.264 19 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 19 L C -1.490 175.032 176.870 -0.579 0.000 1.044 19 L CA -0.384 53.979 54.840 -0.794 0.000 0.807 19 L CB 0.244 41.394 42.059 -1.515 0.000 1.192 19 L HN 0.270 nan 8.230 nan 0.000 0.425 20 Y N 2.955 122.898 120.300 -0.596 0.000 2.524 20 Y HA 0.573 5.123 4.550 -0.000 0.000 0.344 20 Y C -0.289 175.317 175.900 -0.490 0.000 1.012 20 Y CA -0.445 57.293 58.100 -0.603 0.000 1.068 20 Y CB 1.913 39.759 38.460 -1.024 0.000 1.249 20 Y HN 0.569 nan 8.280 nan 0.000 0.468 21 Q N 1.924 121.688 119.800 -0.061 0.000 2.337 21 Q HA 0.495 4.835 4.340 -0.000 0.000 0.260 21 Q C 0.253 176.341 176.000 0.147 0.000 0.982 21 Q CA 0.216 56.038 55.803 0.030 0.000 0.734 21 Q CB 1.095 29.825 28.738 -0.014 0.000 1.272 21 Q HN 0.965 nan 8.270 nan 0.000 0.461 22 G N 3.346 112.318 108.800 0.287 0.000 2.596 22 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.304 22 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.304 22 G C 0.345 175.443 174.900 0.330 0.000 1.189 22 G CA 0.528 45.833 45.100 0.342 0.000 0.986 22 G HN 0.697 nan 8.290 nan 0.000 0.548 23 E N 1.446 121.782 120.200 0.226 0.000 2.479 23 E HA 0.198 4.548 4.350 -0.000 0.000 0.193 23 E C 0.781 177.539 176.600 0.263 0.000 1.049 23 E CA 0.205 56.727 56.400 0.204 0.000 0.870 23 E CB 0.364 30.130 29.700 0.110 0.000 0.944 23 E HN 0.492 nan 8.360 nan 0.000 0.492 24 E N 1.171 121.494 120.200 0.205 0.000 2.130 24 E HA 0.097 4.447 4.350 -0.000 0.000 0.284 24 E C -1.202 175.292 176.600 -0.177 0.000 1.018 24 E CA -0.414 56.009 56.400 0.038 0.000 0.817 24 E CB 0.952 30.648 29.700 -0.007 0.000 1.078 24 E HN 0.049 nan 8.360 nan 0.000 0.396 25 C N 7.530 126.583 119.300 -0.412 0.000 2.322 25 C HA 0.269 4.729 4.460 -0.000 0.000 0.343 25 C C 1.510 176.234 174.990 -0.443 0.000 1.190 25 C CA -0.524 57.958 59.018 -0.892 0.000 1.704 25 C CB -1.539 25.776 27.740 -0.709 0.000 2.293 25 C HN 0.931 nan 8.230 nan 0.000 0.523 26 L N 3.071 124.031 121.223 -0.438 0.000 2.131 26 L HA 0.196 4.536 4.340 -0.000 0.000 0.206 26 L C 1.239 177.963 176.870 -0.244 0.000 1.087 26 L CA 1.157 55.823 54.840 -0.290 0.000 0.767 26 L CB -0.215 41.663 42.059 -0.303 0.000 0.917 26 L HN 0.741 nan 8.230 nan 0.000 0.441 27 E N -0.841 119.169 120.200 -0.316 0.000 2.390 27 E HA 0.312 4.662 4.350 -0.000 0.000 0.280 27 E C -1.434 175.125 176.600 -0.068 0.000 0.992 27 E CA -0.384 55.941 56.400 -0.125 0.000 0.790 27 E CB 2.121 31.846 29.700 0.041 0.000 1.248 27 E HN 0.015 nan 8.360 nan 0.000 0.447 28 S N 2.619 118.353 115.700 0.057 0.000 2.548 28 S HA 0.805 5.275 4.470 -0.000 0.000 0.286 28 S C -0.687 173.919 174.600 0.010 0.000 1.098 28 S CA -0.884 57.313 58.200 -0.004 0.000 0.930 28 S CB 1.955 65.072 63.200 -0.138 0.000 1.070 28 S HN 0.519 nan 8.310 nan 0.000 0.480 29 R N 0.519 120.964 120.500 -0.092 0.000 2.771 29 R HA 0.664 5.004 4.340 -0.000 0.000 0.274 29 R C -1.446 174.682 176.300 -0.285 0.000 0.987 29 R CA -0.787 55.217 56.100 -0.160 0.000 0.908 29 R CB 2.050 32.234 30.300 -0.192 0.000 1.213 29 R HN 0.684 nan 8.270 nan 0.000 0.468 30 Q N -0.002 119.656 119.800 -0.237 0.000 2.421 30 Q HA 0.652 4.992 4.340 -0.000 0.000 0.280 30 Q C -1.409 174.475 176.000 -0.195 0.000 1.085 30 Q CA -0.756 54.904 55.803 -0.238 0.000 0.807 30 Q CB 2.744 31.368 28.738 -0.190 0.000 1.405 30 Q HN 0.489 nan 8.270 nan 0.000 0.419 31 S N -0.228 115.360 115.700 -0.187 0.000 2.537 31 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 31 S C -0.574 173.965 174.600 -0.102 0.000 1.142 31 S CA -0.573 57.537 58.200 -0.149 0.000 0.870 31 S CB 1.127 64.214 63.200 -0.188 0.000 1.112 31 S HN 0.584 nan 8.310 nan 0.000 0.466 32 E N 1.841 122.003 120.200 -0.064 0.000 2.502 32 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 32 E C 0.807 177.411 176.600 0.006 0.000 1.062 32 E CA 0.298 56.682 56.400 -0.027 0.000 0.867 32 E CB 0.112 29.799 29.700 -0.021 0.000 0.888 32 E HN 0.608 nan 8.360 nan 0.000 0.510 33 A N 1.792 124.613 122.820 0.002 0.000 3.029 33 A HA 0.334 4.654 4.320 -0.000 0.000 0.251 33 A C 0.988 178.717 177.584 0.242 0.000 1.749 33 A CA 0.177 52.260 52.037 0.075 0.000 1.386 33 A CB -0.808 18.214 19.000 0.038 0.000 1.043 33 A HN 0.106 nan 8.150 nan 0.000 0.638 34 G N -0.756 108.180 108.800 0.226 0.000 2.716 34 G HA2 0.282 4.242 3.960 -0.000 0.000 0.251 34 G HA3 0.282 4.242 3.960 -0.000 0.000 0.251 34 G C 1.213 176.287 174.900 0.289 0.000 1.224 34 G CA 0.150 45.462 45.100 0.354 0.000 0.891 34 G HN 1.101 nan 8.290 nan 0.000 0.561 35 V N -2.009 117.968 119.914 0.105 0.000 2.759 35 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 35 V C 2.276 178.344 176.094 -0.043 0.000 1.080 35 V CA 2.182 64.414 62.300 -0.113 0.000 1.101 35 V CB -1.014 30.609 31.823 -0.334 0.000 0.698 35 V HN 0.850 nan 8.190 nan 0.000 0.477 36 T N -2.900 111.656 114.554 0.004 0.000 3.086 36 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 36 T C 1.149 175.860 174.700 0.018 0.000 1.074 36 T CA -0.002 62.101 62.100 0.005 0.000 0.988 36 T CB -0.101 68.774 68.868 0.011 0.000 0.988 36 T HN 0.414 nan 8.240 nan 0.000 0.530 37 R N 0.153 120.675 120.500 0.038 0.000 2.734 37 R HA 0.534 4.874 4.340 -0.000 0.000 0.395 37 R C 0.865 177.192 176.300 0.044 0.000 1.096 37 R CA -0.120 56.002 56.100 0.036 0.000 1.071 37 R CB -0.420 29.905 30.300 0.041 0.000 1.348 37 R HN 0.317 nan 8.270 nan 0.000 0.600 38 L N 0.016 121.261 121.223 0.036 0.000 2.492 38 L HA 0.056 4.396 4.340 -0.000 0.000 0.223 38 L C 0.002 176.877 176.870 0.010 0.000 1.132 38 L CA 0.082 54.945 54.840 0.038 0.000 0.850 38 L CB -0.048 42.023 42.059 0.019 0.000 0.966 38 L HN 0.374 nan 8.230 nan 0.000 0.454 39 N N 0.709 119.411 118.700 0.003 0.000 2.735 39 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 39 N C 1.014 176.516 175.510 -0.014 0.000 1.083 39 N CA 1.019 54.066 53.050 -0.006 0.000 0.703 39 N CB -1.503 36.980 38.487 -0.006 0.000 1.005 39 N HN 0.583 nan 8.380 nan 0.000 0.550 40 G N -1.372 107.417 108.800 -0.019 0.000 2.176 40 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.253 40 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.253 40 G C 0.124 175.002 174.900 -0.037 0.000 0.979 40 G CA 0.507 45.591 45.100 -0.027 0.000 0.641 40 G HN 0.564 nan 8.290 nan 0.000 0.530 41 R N 1.155 121.632 120.500 -0.038 0.000 2.368 41 R HA 0.565 4.905 4.340 -0.000 0.000 0.302 41 R C 1.012 177.264 176.300 -0.080 0.000 1.002 41 R CA 0.226 56.295 56.100 -0.052 0.000 0.929 41 R CB 1.207 31.482 30.300 -0.041 0.000 1.073 41 R HN 0.466 nan 8.270 nan 0.000 0.464 42 S N 2.529 118.160 115.700 -0.116 0.000 2.573 42 S HA 0.062 4.532 4.470 -0.000 0.000 0.277 42 S C -1.755 172.690 174.600 -0.259 0.000 1.346 42 S CA -1.050 57.033 58.200 -0.196 0.000 1.034 42 S CB 0.923 63.995 63.200 -0.213 0.000 0.879 42 S HN 0.374 nan 8.310 nan 0.000 0.528 43 P HA -0.095 nan 4.420 nan 0.000 0.216 43 P C 1.636 178.509 177.300 -0.712 0.000 1.150 43 P CA 1.954 64.745 63.100 -0.515 0.000 0.843 43 P CB -0.236 30.907 31.700 -0.928 0.000 0.787 44 A N -0.120 122.065 122.820 -1.058 0.000 1.940 44 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 44 A C 2.304 179.742 177.584 -0.244 0.000 1.176 44 A CA 2.183 53.799 52.037 -0.702 0.000 0.631 44 A CB -1.573 17.226 19.000 -0.335 0.000 0.814 44 A HN 0.209 nan 8.150 nan 0.000 0.446 45 A N -0.655 122.044 122.820 -0.200 0.000 1.898 45 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 45 A C 2.216 179.745 177.584 -0.092 0.000 1.181 45 A CA 1.672 53.641 52.037 -0.113 0.000 0.620 45 A CB -0.862 18.079 19.000 -0.098 0.000 0.819 45 A HN 0.388 nan 8.150 nan 0.000 0.442 46 V N -0.218 119.655 119.914 -0.069 0.000 2.343 46 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 46 V C 2.494 178.518 176.094 -0.116 0.000 1.051 46 V CA 1.909 64.177 62.300 -0.053 0.000 1.036 46 V CB -0.827 31.044 31.823 0.080 0.000 0.654 46 V HN 0.586 nan 8.190 nan 0.000 0.451 47 L N 0.996 122.196 121.223 -0.038 0.000 2.017 47 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 47 L C 2.486 179.326 176.870 -0.051 0.000 1.073 47 L CA 2.349 57.172 54.840 -0.029 0.000 0.745 47 L CB -0.890 41.339 42.059 0.283 0.000 0.894 47 L HN 0.215 nan 8.230 nan 0.000 0.432 48 A N -0.781 122.020 122.820 -0.031 0.000 1.940 48 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 48 A C 2.301 179.802 177.584 -0.139 0.000 1.176 48 A CA 1.969 53.969 52.037 -0.061 0.000 0.631 48 A CB -0.756 18.216 19.000 -0.046 0.000 0.814 48 A HN 0.667 nan 8.150 nan 0.000 0.446 49 E N -0.509 119.600 120.200 -0.152 0.000 2.047 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 49 E C 1.842 178.282 176.600 -0.266 0.000 0.987 49 E CA 1.215 57.503 56.400 -0.186 0.000 0.799 49 E CB -0.224 29.384 29.700 -0.154 0.000 0.752 49 E HN 0.604 nan 8.360 nan 0.000 0.449 50 I N 0.714 121.105 120.570 -0.298 0.000 2.676 50 I HA -0.120 4.050 4.170 -0.000 0.000 0.259 50 I C 1.453 177.183 176.117 -0.644 0.000 1.194 50 I CA 1.497 62.548 61.300 -0.415 0.000 1.473 50 I CB 0.108 37.875 38.000 -0.388 0.000 1.096 50 I HN 0.252 nan 8.210 nan 0.000 0.443 51 T N -2.343 111.924 114.554 -0.478 0.000 3.145 51 T HA 0.087 4.437 4.350 -0.000 0.000 0.255 51 T C 0.741 175.183 174.700 -0.430 0.000 1.039 51 T CA -0.397 61.398 62.100 -0.507 0.000 0.928 51 T CB -0.207 68.645 68.868 -0.027 0.000 1.029 51 T HN 0.305 nan 8.240 nan 0.000 0.554 52 Q N 1.281 120.809 119.800 -0.453 0.000 2.283 52 Q HA -0.082 4.258 4.340 -0.000 0.000 0.301 52 Q C 0.132 175.923 176.000 -0.349 0.000 1.063 52 Q CA 0.530 56.084 55.803 -0.415 0.000 0.952 52 Q CB 0.008 28.489 28.738 -0.428 0.000 1.166 52 Q HN 0.616 nan 8.270 nan 0.000 0.381 53 H N 1.354 120.404 119.070 -0.034 0.000 3.642 53 H HA -0.203 4.353 4.556 0.000 0.000 0.185 53 H C -0.072 175.414 175.328 0.263 0.000 0.992 53 H CA 1.403 57.499 56.048 0.080 0.000 1.216 53 H CB -1.199 28.602 29.762 0.065 0.000 1.055 53 H HN 0.738 nan 8.280 nan 0.000 0.351 54 W N 1.130 122.475 121.300 0.074 0.000 2.762 54 W HA 0.222 4.882 4.660 0.000 0.000 0.265 54 W C 1.448 177.999 176.519 0.054 0.000 1.263 54 W CA 0.074 57.455 57.345 0.059 0.000 1.411 54 W CB 0.190 29.678 29.460 0.046 0.000 1.065 54 W HN -0.157 nan 8.180 nan 0.000 0.609 55 R N 1.755 122.413 120.500 0.262 0.000 2.459 55 R HA 0.217 4.557 4.340 -0.000 0.000 0.281 55 R C 0.056 176.433 176.300 0.128 0.000 1.050 55 R CA 0.200 56.407 56.100 0.178 0.000 1.055 55 R CB 0.631 31.012 30.300 0.134 0.000 1.045 55 R HN 0.143 nan 8.270 nan 0.000 0.495 56 D N -0.406 120.060 120.400 0.111 0.000 2.755 56 D HA 0.164 4.804 4.640 -0.000 0.000 0.293 56 D C 0.858 177.204 176.300 0.075 0.000 1.642 56 D CA 0.329 54.381 54.000 0.087 0.000 0.825 56 D CB 0.027 40.879 40.800 0.086 0.000 1.303 56 D HN 0.602 nan 8.370 nan 0.000 0.434 57 G N 0.942 109.789 108.800 0.079 0.000 3.757 57 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.215 57 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.215 57 G C 1.451 176.402 174.900 0.085 0.000 1.411 57 G CA 0.343 45.486 45.100 0.072 0.000 0.896 57 G HN 1.056 nan 8.290 nan 0.000 0.581 58 A N 0.259 123.129 122.820 0.083 0.000 2.167 58 A HA 0.477 4.797 4.320 -0.000 0.000 0.214 58 A C 1.289 178.942 177.584 0.115 0.000 1.151 58 A CA 2.156 54.246 52.037 0.088 0.000 0.735 58 A CB -0.193 18.848 19.000 0.069 0.000 0.802 58 A HN 0.900 nan 8.150 nan 0.000 0.467 59 T N 3.490 118.122 114.554 0.130 0.000 2.762 59 T HA 0.414 4.764 4.350 -0.000 0.000 0.303 59 T C -2.736 172.088 174.700 0.205 0.000 0.977 59 T CA -1.147 61.050 62.100 0.161 0.000 0.961 59 T CB 1.314 70.272 68.868 0.149 0.000 0.944 59 T HN 0.204 nan 8.240 nan 0.000 0.481 60 P HA 0.287 nan 4.420 nan 0.000 0.275 60 P C -0.786 176.710 177.300 0.327 0.000 1.228 60 P CA -0.437 62.848 63.100 0.308 0.000 0.786 60 P CB 0.910 32.793 31.700 0.306 0.000 0.927 61 V N 3.500 123.616 119.914 0.337 0.000 2.370 61 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 61 V C 0.730 177.038 176.094 0.357 0.000 1.023 61 V CA -0.418 62.076 62.300 0.324 0.000 0.857 61 V CB 1.599 33.583 31.823 0.267 0.000 0.985 61 V HN 0.319 nan 8.190 nan 0.000 0.443 68 G N 1.443 110.226 108.800 -0.029 0.000 3.284 68 G HA2 0.323 4.283 3.960 -0.000 0.000 0.236 68 G HA3 0.323 4.283 3.960 -0.000 0.000 0.236 68 G C 0.628 175.475 174.900 -0.088 0.000 1.158 68 G CA 0.818 45.886 45.100 -0.053 0.000 0.774 68 G HN 0.867 nan 8.290 nan 0.000 0.545 69 S N 0.319 115.977 115.700 -0.070 0.000 2.686 69 S HA 0.152 4.622 4.470 -0.000 0.000 0.270 69 S C 1.541 176.112 174.600 -0.049 0.000 1.194 69 S CA -0.000 58.160 58.200 -0.066 0.000 0.990 69 S CB 0.982 64.170 63.200 -0.020 0.000 1.029 69 S HN 0.202 nan 8.310 nan 0.000 0.560 70 N N 0.066 118.750 118.700 -0.026 0.000 2.550 70 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 70 N C 1.121 176.623 175.510 -0.013 0.000 1.110 70 N CA 1.177 54.219 53.050 -0.012 0.000 0.912 70 N CB -0.737 37.755 38.487 0.008 0.000 0.968 70 N HN 0.765 nan 8.380 nan 0.000 0.448 71 V N -4.024 115.877 119.914 -0.022 0.000 3.177 71 V HA 0.613 4.733 4.120 -0.000 0.000 0.342 71 V C 0.838 176.886 176.094 -0.076 0.000 1.379 71 V CA -0.204 62.075 62.300 -0.035 0.000 1.191 71 V CB -0.085 31.726 31.823 -0.019 0.000 1.167 71 V HN 0.211 nan 8.190 nan 0.000 0.471 72 G N -0.988 107.763 108.800 -0.081 0.000 2.940 72 G HA2 0.300 4.260 3.960 -0.000 0.000 0.164 72 G HA3 0.300 4.260 3.960 -0.000 0.000 0.164 72 G C 0.033 174.893 174.900 -0.066 0.000 1.326 72 G CA 0.029 45.044 45.100 -0.141 0.000 1.020 72 G HN 0.190 nan 8.290 nan 0.000 0.586 73 W N 0.459 121.594 121.300 -0.275 0.000 2.501 73 W HA 0.351 5.011 4.660 -0.000 0.000 0.309 73 W C 0.565 177.011 176.519 -0.121 0.000 1.165 73 W CA 0.894 58.117 57.345 -0.202 0.000 1.381 73 W CB 0.063 29.398 29.460 -0.208 0.000 1.142 73 W HN 0.281 nan 8.180 nan 0.000 0.509 74 K N 0.266 120.747 120.400 0.134 0.000 2.525 74 K HA 0.286 4.606 4.320 -0.000 0.000 0.254 74 K C -0.856 175.719 176.600 -0.042 0.000 0.934 74 K CA -0.669 55.623 56.287 0.009 0.000 0.802 74 K CB 1.564 33.998 32.500 -0.109 0.000 1.295 74 K HN -0.149 nan 8.250 nan 0.000 0.433 75 I N 3.043 123.589 120.570 -0.040 0.000 2.668 75 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 75 I C 0.205 176.273 176.117 -0.082 0.000 1.168 75 I CA 0.188 61.448 61.300 -0.068 0.000 1.424 75 I CB 0.957 38.923 38.000 -0.057 0.000 1.377 75 I HN 0.626 nan 8.210 nan 0.000 0.560 76 A N 9.243 131.999 122.820 -0.107 0.000 2.322 76 A HA 0.584 4.904 4.320 -0.000 0.000 0.327 76 A C -2.355 175.146 177.584 -0.139 0.000 1.394 76 A CA -1.575 50.407 52.037 -0.091 0.000 0.921 76 A CB -0.122 18.838 19.000 -0.066 0.000 1.153 76 A HN 0.381 nan 8.150 nan 0.000 0.523 77 P HA 0.095 nan 4.420 nan 0.000 0.266 77 P C -0.603 176.658 177.300 -0.066 0.000 1.195 77 P CA 0.275 63.317 63.100 -0.098 0.000 0.768 77 P CB 0.106 31.801 31.700 -0.009 0.000 0.838 78 Y N 1.045 121.371 120.300 0.043 0.000 2.702 78 Y HA -0.005 4.545 4.550 -0.000 0.000 0.336 78 Y C 1.055 176.979 175.900 0.040 0.000 1.235 78 Y CA 0.485 58.616 58.100 0.051 0.000 1.492 78 Y CB -0.321 38.183 38.460 0.074 0.000 1.308 78 Y HN 0.130 nan 8.280 nan 0.000 0.589 79 L N 6.718 128.062 121.223 0.202 0.000 2.281 79 L HA 0.309 4.649 4.340 -0.000 0.000 0.285 79 L C -2.138 174.799 176.870 0.112 0.000 1.074 79 L CA -2.134 52.774 54.840 0.113 0.000 0.817 79 L CB 0.657 42.749 42.059 0.055 0.000 1.168 79 L HN 0.386 nan 8.230 nan 0.000 0.434 80 P HA 0.197 nan 4.420 nan 0.000 0.275 80 P C -0.629 176.691 177.300 0.033 0.000 1.227 80 P CA -0.282 62.854 63.100 0.059 0.000 0.781 80 P CB 1.154 32.880 31.700 0.042 0.000 0.906 81 L N 4.373 125.618 121.223 0.037 0.000 2.399 81 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 81 L C -1.515 175.358 176.870 0.005 0.000 1.114 81 L CA -2.026 52.824 54.840 0.016 0.000 0.804 81 L CB 0.245 42.342 42.059 0.064 0.000 1.146 81 L HN 0.274 nan 8.230 nan 0.000 0.451 82 P HA 0.334 nan 4.420 nan 0.000 0.275 82 P C -1.226 176.013 177.300 -0.102 0.000 1.228 82 P CA -0.302 62.753 63.100 -0.074 0.000 0.786 82 P CB 1.330 32.998 31.700 -0.054 0.000 0.927 83 A N 1.400 124.116 122.820 -0.174 0.000 2.539 83 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 83 A C -0.603 176.842 177.584 -0.232 0.000 1.073 83 A CA -0.688 51.259 52.037 -0.150 0.000 0.700 83 A CB 1.507 20.440 19.000 -0.111 0.000 1.296 83 A HN 0.603 nan 8.150 nan 0.000 0.405 84 A N 0.348 123.074 122.820 -0.156 0.000 2.371 84 A HA 0.578 4.898 4.320 -0.000 0.000 0.257 84 A C 0.443 177.938 177.584 -0.148 0.000 1.089 84 A CA -0.277 51.680 52.037 -0.133 0.000 0.794 84 A CB -0.394 18.586 19.000 -0.034 0.000 1.029 84 A HN 0.909 nan 8.150 nan 0.000 0.488 85 F N 1.650 121.554 119.950 -0.077 0.000 2.120 85 F HA -0.254 4.273 4.527 0.000 0.000 0.300 85 F C 2.871 178.619 175.800 -0.087 0.000 1.095 85 F CA 2.512 60.459 58.000 -0.089 0.000 1.249 85 F CB -0.396 38.549 39.000 -0.091 0.000 0.995 85 F HN 0.637 nan 8.300 nan 0.000 0.480 86 S N -0.869 114.899 115.700 0.114 0.000 2.474 86 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 86 S C 1.549 176.141 174.600 -0.013 0.000 0.997 86 S CA 1.209 59.426 58.200 0.029 0.000 0.949 86 S CB -0.499 62.711 63.200 0.017 0.000 0.766 86 S HN 0.301 nan 8.310 nan 0.000 0.517 87 D N 1.867 122.253 120.400 -0.023 0.000 2.219 87 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 87 D C 1.747 178.022 176.300 -0.041 0.000 0.970 87 D CA 0.808 54.786 54.000 -0.036 0.000 0.851 87 D CB -0.307 40.468 40.800 -0.042 0.000 0.943 87 D HN 0.479 nan 8.370 nan 0.000 0.488 88 I N 0.758 121.304 120.570 -0.042 0.000 2.142 88 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 88 I C 2.510 178.588 176.117 -0.064 0.000 1.078 88 I CA 1.468 62.741 61.300 -0.045 0.000 1.343 88 I CB -0.424 37.550 38.000 -0.043 0.000 1.046 88 I HN 0.014 nan 8.210 nan 0.000 0.405 89 G N -0.297 108.452 108.800 -0.085 0.000 2.534 89 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 89 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 89 G C 1.479 176.291 174.900 -0.147 0.000 1.128 89 G CA 0.184 45.206 45.100 -0.130 0.000 0.784 89 G HN 0.444 nan 8.290 nan 0.000 0.542 90 Q N -0.427 119.311 119.800 -0.104 0.000 2.425 90 Q HA 0.119 4.459 4.340 -0.000 0.000 0.204 90 Q C 0.885 176.841 176.000 -0.073 0.000 0.933 90 Q CA 0.346 56.090 55.803 -0.098 0.000 0.939 90 Q CB 0.436 29.134 28.738 -0.067 0.000 1.044 90 Q HN 0.409 nan 8.270 nan 0.000 0.513 91 Q N 0.649 120.415 119.800 -0.056 0.000 2.233 91 Q HA 0.270 4.610 4.340 -0.000 0.000 0.340 91 Q C -0.548 175.455 176.000 0.005 0.000 0.899 91 Q CA -0.053 55.740 55.803 -0.017 0.000 1.139 91 Q CB 0.868 29.601 28.738 -0.008 0.000 1.273 91 Q HN 0.309 nan 8.270 nan 0.000 0.431 92 L N 0.868 122.093 121.223 0.003 0.000 2.417 92 L HA 0.268 4.608 4.340 -0.000 0.000 0.268 92 L C 0.589 177.581 176.870 0.204 0.000 1.158 92 L CA 0.095 54.989 54.840 0.089 0.000 0.819 92 L CB 0.694 42.790 42.059 0.061 0.000 1.112 92 L HN -0.054 nan 8.230 nan 0.000 0.458 93 T N 2.015 116.671 114.554 0.170 0.000 2.771 93 T HA 0.444 4.794 4.350 -0.000 0.000 0.291 93 T C 0.110 174.859 174.700 0.081 0.000 0.954 93 T CA -0.504 61.655 62.100 0.099 0.000 1.045 93 T CB 1.264 70.128 68.868 -0.006 0.000 0.917 93 T HN 0.655 nan 8.240 nan 0.000 0.484 94 A N 2.699 125.496 122.820 -0.039 0.000 2.320 94 A HA 0.476 4.796 4.320 -0.000 0.000 0.287 94 A C 1.172 178.504 177.584 -0.419 0.000 1.181 94 A CA -0.659 51.116 52.037 -0.438 0.000 0.831 94 A CB 0.132 18.847 19.000 -0.474 0.000 1.102 94 A HN 0.909 nan 8.150 nan 0.000 0.513 95 V N 0.523 120.100 119.914 -0.562 0.000 3.483 95 V HA 0.624 4.744 4.120 -0.000 0.000 0.301 95 V C 0.691 176.545 176.094 -0.399 0.000 1.389 95 V CA 0.262 62.226 62.300 -0.560 0.000 1.101 95 V CB -1.026 30.164 31.823 -1.054 0.000 0.971 95 V HN 2.273 nan 8.190 nan 0.000 0.434 96 G N 0.505 109.062 108.800 -0.405 0.000 2.484 96 G HA2 0.209 4.169 3.960 -0.000 0.000 0.685 96 G HA3 0.209 4.169 3.960 -0.000 0.000 0.685 96 G C -0.240 174.506 174.900 -0.256 0.000 1.294 96 G CA 0.173 45.120 45.100 -0.254 0.000 0.879 96 G HN 1.305 nan 8.290 nan 0.000 0.646 97 D N -0.196 120.104 120.400 -0.166 0.000 2.723 97 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 97 D C 0.812 177.048 176.300 -0.107 0.000 1.138 97 D CA 2.113 56.060 54.000 -0.087 0.000 0.676 97 D CB -0.834 39.953 40.800 -0.020 0.000 1.069 97 D HN 1.815 nan 8.370 nan 0.000 0.430 98 N N -0.761 117.818 118.700 -0.203 0.000 2.735 98 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 98 N C -1.030 174.342 175.510 -0.230 0.000 1.083 98 N CA 1.457 54.435 53.050 -0.119 0.000 0.703 98 N CB -0.992 37.583 38.487 0.145 0.000 1.005 98 N HN 0.671 nan 8.380 nan 0.000 0.550 99 I N 0.074 120.316 120.570 -0.548 0.000 2.378 99 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 99 I C -0.239 175.502 176.117 -0.628 0.000 0.992 99 I CA -0.688 60.395 61.300 -0.360 0.000 1.154 99 I CB 0.900 38.758 38.000 -0.235 0.000 1.315 99 I HN 0.018 nan 8.210 nan 0.000 0.448 100 W N 6.305 127.573 121.300 -0.054 0.000 2.936 100 W HA 0.673 5.333 4.660 0.000 0.000 0.338 100 W C -0.790 175.697 176.519 -0.052 0.000 1.121 100 W CA -0.420 56.885 57.345 -0.067 0.000 1.209 100 W CB 1.464 30.906 29.460 -0.031 0.000 1.420 100 W HN 0.127 nan 8.180 nan 0.000 0.516 101 I N 3.450 124.116 120.570 0.160 0.000 2.433 101 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 101 I C -0.205 175.970 176.117 0.096 0.000 1.001 101 I CA -0.973 60.384 61.300 0.095 0.000 1.119 101 I CB 1.203 39.201 38.000 -0.003 0.000 1.289 101 I HN 0.197 nan 8.210 nan 0.000 0.438 102 I N 8.122 128.743 120.570 0.087 0.000 2.416 102 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 102 I C -1.915 174.221 176.117 0.031 0.000 1.051 102 I CA -1.595 59.734 61.300 0.049 0.000 1.375 102 I CB 0.623 38.647 38.000 0.041 0.000 1.407 102 I HN 0.289 nan 8.210 nan 0.000 0.516 103 P HA 0.158 nan 4.420 nan 0.000 0.277 103 P C 0.051 177.367 177.300 0.027 0.000 1.240 103 P CA -0.183 62.914 63.100 -0.004 0.000 0.798 103 P CB 0.959 32.660 31.700 0.002 0.000 0.979 104 G N 1.298 110.122 108.800 0.040 0.000 2.508 104 G HA2 0.525 4.485 3.960 -0.000 0.000 0.278 104 G HA3 0.525 4.485 3.960 -0.000 0.000 0.278 104 G C -0.690 174.376 174.900 0.277 0.000 1.389 104 G CA -0.730 44.479 45.100 0.182 0.000 1.050 104 G HN 0.459 nan 8.290 nan 0.000 0.522 105 L N -0.906 120.497 121.223 0.300 0.000 2.354 105 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 105 L C -0.045 176.982 176.870 0.263 0.000 1.008 105 L CA -0.944 54.032 54.840 0.227 0.000 0.819 105 L CB 2.182 44.275 42.059 0.056 0.000 1.339 105 L HN 0.815 nan 8.230 nan 0.000 0.420 106 C N 0.207 119.628 119.300 0.201 0.000 3.080 106 C HA 0.932 5.392 4.460 -0.000 0.000 0.307 106 C C -0.739 174.273 174.990 0.036 0.000 1.311 106 C CA -0.762 58.280 59.018 0.039 0.000 1.533 106 C CB 1.518 29.125 27.740 -0.221 0.000 1.970 106 C HN 0.507 nan 8.230 nan 0.000 0.467 107 V N 1.575 121.409 119.914 -0.134 0.000 2.686 107 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 107 V C -0.288 175.686 176.094 -0.199 0.000 1.065 107 V CA -0.030 62.160 62.300 -0.183 0.000 0.894 107 V CB 1.825 33.440 31.823 -0.346 0.000 1.004 107 V HN 1.103 nan 8.190 nan 0.000 0.424 108 S N 5.393 120.991 115.700 -0.171 0.000 2.620 108 S HA 0.695 5.165 4.470 -0.000 0.000 0.244 108 S C -0.598 173.859 174.600 -0.238 0.000 1.192 108 S CA -0.758 57.320 58.200 -0.204 0.000 1.148 108 S CB 0.315 63.498 63.200 -0.030 0.000 1.106 108 S HN 0.941 nan 8.310 nan 0.000 0.474 109 R N 2.010 122.260 120.500 -0.417 0.000 2.831 109 R HA 0.610 4.950 4.340 -0.000 0.000 0.266 109 R C -0.417 175.685 176.300 -0.330 0.000 1.051 109 R CA -0.856 55.085 56.100 -0.265 0.000 0.943 109 R CB -0.090 30.108 30.300 -0.170 0.000 1.228 109 R HN 0.128 nan 8.270 nan 0.000 0.467 110 D N 0.571 120.892 120.400 -0.132 0.000 2.133 110 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 110 D C 0.892 177.168 176.300 -0.040 0.000 0.997 110 D CA 2.134 56.114 54.000 -0.035 0.000 0.840 110 D CB -0.084 40.710 40.800 -0.009 0.000 0.947 110 D HN 0.705 nan 8.370 nan 0.000 0.452 111 D N -1.153 119.192 120.400 -0.093 0.000 2.342 111 D HA -0.026 4.614 4.640 -0.000 0.000 0.221 111 D C -0.272 175.963 176.300 -0.109 0.000 1.101 111 D CA -0.152 53.807 54.000 -0.068 0.000 0.837 111 D CB -0.179 40.589 40.800 -0.052 0.000 0.938 111 D HN -0.056 nan 8.370 nan 0.000 0.508 112 N N 0.151 118.706 118.700 -0.241 0.000 2.578 112 N HA 0.142 4.882 4.740 -0.000 0.000 0.282 112 N C -2.245 172.973 175.510 -0.488 0.000 1.119 112 N CA -0.321 52.576 53.050 -0.255 0.000 0.948 112 N CB 0.846 39.204 38.487 -0.214 0.000 1.546 112 N HN -0.007 nan 8.380 nan 0.000 0.525 113 H N 1.791 120.786 119.070 -0.124 0.000 2.539 113 H HA 0.609 5.165 4.556 0.000 0.000 0.332 113 H C -0.479 174.740 175.328 -0.181 0.000 1.031 113 H CA -0.567 55.399 56.048 -0.136 0.000 1.206 113 H CB 1.183 30.893 29.762 -0.088 0.000 1.446 113 H HN 0.334 nan 8.280 nan 0.000 0.496 114 N N 1.650 120.240 118.700 -0.182 0.000 2.405 114 N HA 0.438 5.178 4.740 -0.000 0.000 0.274 114 N C -1.271 174.144 175.510 -0.158 0.000 1.170 114 N CA -0.433 52.459 53.050 -0.262 0.000 0.848 114 N CB 3.084 41.144 38.487 -0.712 0.000 1.629 114 N HN 0.395 nan 8.380 nan 0.000 0.481 118 G N 2.752 111.616 108.800 0.106 0.000 2.612 118 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.200 118 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.200 118 G C 0.500 175.466 174.900 0.109 0.000 1.053 118 G CA 0.141 45.320 45.100 0.131 0.000 0.707 118 G HN 0.498 nan 8.290 nan 0.000 0.497 119 E N 1.504 121.735 120.200 0.051 0.000 2.268 119 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 119 E C 2.284 178.859 176.600 -0.040 0.000 0.995 119 E CA 1.292 57.696 56.400 0.007 0.000 0.836 119 E CB -0.064 29.616 29.700 -0.034 0.000 0.763 119 E HN 0.719 nan 8.360 nan 0.000 0.491 120 E N 0.429 120.598 120.200 -0.051 0.000 2.204 120 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 120 E C 1.380 177.946 176.600 -0.056 0.000 0.990 120 E CA 1.474 57.829 56.400 -0.074 0.000 0.821 120 E CB -0.665 28.998 29.700 -0.061 0.000 0.750 120 E HN 0.164 nan 8.360 nan 0.000 0.477 121 T N 1.348 115.889 114.554 -0.023 0.000 2.812 121 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 121 T C 1.942 176.580 174.700 -0.103 0.000 1.042 121 T CA 1.395 63.446 62.100 -0.082 0.000 1.140 121 T CB -0.094 68.730 68.868 -0.073 0.000 0.870 121 T HN 0.269 nan 8.240 nan 0.000 0.445 122 Q N 0.274 120.073 119.800 -0.001 0.000 2.119 122 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 122 Q C 2.292 178.234 176.000 -0.096 0.000 0.972 122 Q CA 0.781 56.577 55.803 -0.012 0.000 0.847 122 Q CB -0.332 28.432 28.738 0.043 0.000 0.903 122 Q HN 0.285 nan 8.270 nan 0.000 0.433 123 L N 0.874 122.023 121.223 -0.122 0.000 2.013 123 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 123 L C 1.942 178.687 176.870 -0.208 0.000 1.073 123 L CA 1.702 56.409 54.840 -0.220 0.000 0.753 123 L CB -0.540 41.404 42.059 -0.191 0.000 0.890 123 L HN 0.226 nan 8.230 nan 0.000 0.432 124 L N -0.944 120.208 121.223 -0.119 0.000 2.079 124 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 124 L C 2.440 179.179 176.870 -0.219 0.000 1.081 124 L CA 1.340 56.099 54.840 -0.134 0.000 0.752 124 L CB -1.170 40.820 42.059 -0.115 0.000 0.896 124 L HN 0.501 nan 8.230 nan 0.000 0.433 125 G N -0.844 107.835 108.800 -0.201 0.000 2.404 125 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 125 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 125 G C 1.735 176.544 174.900 -0.153 0.000 1.174 125 G CA 0.711 45.696 45.100 -0.191 0.000 0.780 125 G HN 0.474 nan 8.290 nan 0.000 0.537 126 A N 0.789 123.530 122.820 -0.132 0.000 1.933 126 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 126 A C 2.316 179.893 177.584 -0.012 0.000 1.175 126 A CA 2.138 54.149 52.037 -0.042 0.000 0.628 126 A CB -0.400 18.616 19.000 0.025 0.000 0.814 126 A HN 0.321 nan 8.150 nan 0.000 0.444 127 R N 0.277 120.658 120.500 -0.198 0.000 2.127 127 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 127 R C 1.956 178.129 176.300 -0.212 0.000 1.134 127 R CA 1.977 57.920 56.100 -0.263 0.000 0.975 127 R CB -0.725 29.109 30.300 -0.777 0.000 0.865 127 R HN 0.406 nan 8.270 nan 0.000 0.447 128 A N -0.421 122.280 122.820 -0.199 0.000 1.935 128 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 128 A C 2.096 179.620 177.584 -0.101 0.000 1.178 128 A CA 0.957 52.899 52.037 -0.158 0.000 0.640 128 A CB -0.149 18.747 19.000 -0.173 0.000 0.825 128 A HN 0.322 nan 8.150 nan 0.000 0.447 129 L N -2.039 119.136 121.223 -0.081 0.000 2.298 129 L HA 0.272 4.612 4.340 -0.000 0.000 0.209 129 L C 1.159 178.010 176.870 -0.031 0.000 1.084 129 L CA 0.807 55.613 54.840 -0.056 0.000 0.816 129 L CB 0.159 42.185 42.059 -0.056 0.000 0.967 129 L HN 0.358 nan 8.230 nan 0.000 0.460 130 A N 0.311 123.129 122.820 -0.003 0.000 3.474 130 A HA 0.400 4.720 4.320 -0.000 0.000 0.251 130 A C -2.600 175.001 177.584 0.027 0.000 1.062 130 A CA -0.802 51.235 52.037 0.000 0.000 0.945 130 A CB -0.258 18.740 19.000 -0.003 0.000 1.296 130 A HN -0.144 nan 8.150 nan 0.000 0.592 131 P HA 0.254 nan 4.420 nan 0.000 0.265 131 P C 0.106 177.342 177.300 -0.107 0.000 1.187 131 P CA 0.835 63.954 63.100 0.032 0.000 0.766 131 P CB 1.384 33.079 31.700 -0.009 0.000 0.820 132 S N 0.401 115.952 115.700 -0.248 0.000 2.636 132 S HA 0.333 4.803 4.470 -0.000 0.000 0.268 132 S C 1.000 175.433 174.600 -0.279 0.000 1.159 132 S CA 0.043 58.039 58.200 -0.341 0.000 0.815 132 S CB 0.424 63.320 63.200 -0.507 0.000 1.130 132 S HN 0.398 nan 8.310 nan 0.000 0.471 133 S N 0.337 115.945 115.700 -0.154 0.000 2.470 133 S HA 0.266 4.736 4.470 -0.000 0.000 0.225 133 S C 0.281 174.877 174.600 -0.007 0.000 1.006 133 S CA 0.264 58.459 58.200 -0.009 0.000 0.934 133 S CB -0.132 63.078 63.200 0.018 0.000 0.778 133 S HN 0.621 nan 8.310 nan 0.000 0.517 134 V N 1.877 121.677 119.914 -0.190 0.000 2.577 134 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 134 V C -1.661 174.227 176.094 -0.343 0.000 1.042 134 V CA -0.920 61.344 62.300 -0.059 0.000 0.872 134 V CB 1.200 33.078 31.823 0.090 0.000 0.998 134 V HN 0.359 nan 8.190 nan 0.000 0.423 135 Y N 3.189 123.516 120.300 0.046 0.000 2.364 135 Y HA 0.777 5.327 4.550 -0.000 0.000 0.340 135 Y C 0.140 175.930 175.900 -0.183 0.000 0.975 135 Y CA -0.799 57.265 58.100 -0.060 0.000 1.089 135 Y CB 2.027 40.484 38.460 -0.004 0.000 1.192 135 Y HN 0.388 nan 8.280 nan 0.000 0.454 139 G N -0.596 108.202 108.800 -0.002 0.000 2.452 139 G HA2 0.299 4.259 3.960 -0.000 0.000 0.224 139 G HA3 0.299 4.259 3.960 -0.000 0.000 0.224 139 G C 0.402 175.362 174.900 0.099 0.000 1.208 139 G CA 0.461 45.584 45.100 0.037 0.000 0.946 139 G HN 0.472 nan 8.290 nan 0.000 0.481 140 T N 0.500 115.095 114.554 0.067 0.000 2.746 140 T HA 0.058 4.408 4.350 -0.000 0.000 0.267 140 T C 0.635 175.495 174.700 0.267 0.000 1.039 140 T CA 1.609 63.764 62.100 0.092 0.000 1.142 140 T CB -0.385 68.446 68.868 -0.060 0.000 0.866 140 T HN 0.429 nan 8.240 nan 0.000 0.444 141 H N -0.936 118.194 119.070 0.099 0.000 2.529 141 H HA 0.448 5.004 4.556 -0.000 0.000 0.348 141 H C -0.906 174.491 175.328 0.114 0.000 1.079 141 H CA -1.341 54.777 56.048 0.117 0.000 1.198 141 H CB 1.029 30.860 29.762 0.116 0.000 1.521 141 H HN 0.182 nan 8.280 nan 0.000 0.514 142 C N 3.997 123.459 119.300 0.270 0.000 2.319 142 C HA 0.305 4.765 4.460 -0.000 0.000 0.335 142 C C -0.020 175.134 174.990 0.273 0.000 1.274 142 C CA -1.119 58.028 59.018 0.214 0.000 1.806 142 C CB 0.171 28.077 27.740 0.278 0.000 2.329 142 C HN 0.615 nan 8.230 nan 0.000 0.524 143 K N 2.224 122.736 120.400 0.186 0.000 2.213 143 K HA 0.335 4.655 4.320 -0.000 0.000 0.270 143 K C -1.198 175.525 176.600 0.205 0.000 1.002 143 K CA -0.061 56.360 56.287 0.223 0.000 0.868 143 K CB 1.189 33.734 32.500 0.076 0.000 1.093 143 K HN 0.671 nan 8.250 nan 0.000 0.454 144 W N 1.961 123.250 121.300 -0.019 0.000 2.475 144 W HA 0.392 5.052 4.660 0.000 0.000 0.317 144 W C -0.396 176.152 176.519 0.048 0.000 1.046 144 W CA -0.639 56.592 57.345 -0.190 0.000 1.215 144 W CB 1.297 30.294 29.460 -0.771 0.000 1.335 144 W HN 0.062 nan 8.180 nan 0.000 0.471 145 V N 5.238 125.410 119.914 0.429 0.000 2.588 145 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 145 V C -0.884 175.605 176.094 0.658 0.000 1.042 145 V CA -1.150 61.480 62.300 0.550 0.000 0.877 145 V CB 1.682 33.707 31.823 0.336 0.000 0.996 145 V HN 0.298 nan 8.190 nan 0.000 0.425 146 L N 4.422 126.004 121.223 0.598 0.000 2.307 146 L HA 0.956 5.296 4.340 -0.000 0.000 0.284 146 L C 0.019 177.105 176.870 0.360 0.000 1.023 146 L CA 0.199 55.280 54.840 0.402 0.000 0.810 146 L CB 1.123 43.288 42.059 0.178 0.000 1.231 146 L HN 0.908 nan 8.230 nan 0.000 0.423 147 A N 3.234 126.279 122.820 0.375 0.000 2.609 147 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 147 A C -1.524 176.292 177.584 0.387 0.000 1.096 147 A CA -0.333 51.935 52.037 0.386 0.000 0.684 147 A CB 1.277 20.558 19.000 0.470 0.000 1.282 147 A HN 0.744 nan 8.150 nan 0.000 0.412 148 D N -0.715 119.916 120.400 0.386 0.000 2.658 148 D HA 0.346 4.986 4.640 -0.000 0.000 0.243 148 D C 1.211 177.701 176.300 0.317 0.000 1.159 148 D CA -0.050 54.127 54.000 0.294 0.000 1.084 148 D CB 0.080 41.033 40.800 0.256 0.000 1.227 148 D HN 0.568 nan 8.370 nan 0.000 0.636 149 R N -0.488 120.138 120.500 0.210 0.000 2.115 149 R HA 0.045 4.385 4.340 -0.000 0.000 0.230 149 R C 1.625 178.059 176.300 0.224 0.000 1.111 149 R CA 1.152 57.345 56.100 0.155 0.000 0.976 149 R CB -0.073 30.275 30.300 0.080 0.000 0.870 149 R HN 0.293 nan 8.270 nan 0.000 0.445 150 R N -0.772 119.885 120.500 0.261 0.000 2.342 150 R HA 0.235 4.575 4.340 -0.000 0.000 0.204 150 R C 0.167 176.594 176.300 0.211 0.000 0.882 150 R CA 0.115 56.372 56.100 0.262 0.000 1.041 150 R CB 0.775 31.152 30.300 0.127 0.000 1.188 150 R HN 0.239 nan 8.270 nan 0.000 0.598 151 Q N 0.512 120.328 119.800 0.027 0.000 2.387 151 Q HA 0.447 4.787 4.340 -0.000 0.000 0.273 151 Q C -1.033 174.628 176.000 -0.564 0.000 1.089 151 Q CA -0.695 54.897 55.803 -0.353 0.000 0.824 151 Q CB 3.060 31.524 28.738 -0.456 0.000 1.367 151 Q HN 0.042 nan 8.270 nan 0.000 0.443 152 I N 2.362 122.507 120.570 -0.709 0.000 2.315 152 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 152 I C 0.788 176.678 176.117 -0.380 0.000 1.006 152 I CA -0.320 60.679 61.300 -0.501 0.000 1.265 152 I CB 0.619 38.314 38.000 -0.508 0.000 1.387 152 I HN 0.657 nan 8.210 nan 0.000 0.475 153 H N 3.028 122.106 119.070 0.013 0.000 2.439 153 H HA 0.260 4.816 4.556 -0.000 0.000 0.299 153 H C -0.173 175.193 175.328 0.064 0.000 1.033 153 H CA 0.543 56.608 56.048 0.028 0.000 1.348 153 H CB 0.742 30.516 29.762 0.020 0.000 1.449 153 H HN 0.556 nan 8.280 nan 0.000 0.544 154 D N -1.221 119.330 120.400 0.252 0.000 2.653 154 D HA 0.291 4.931 4.640 -0.000 0.000 0.258 154 D C -1.516 175.067 176.300 0.472 0.000 1.252 154 D CA -0.562 53.581 54.000 0.239 0.000 0.777 154 D CB 1.703 42.574 40.800 0.118 0.000 1.339 154 D HN -0.005 nan 8.370 nan 0.000 0.422 155 F N -0.730 119.360 119.950 0.234 0.000 2.713 155 F HA 0.779 5.306 4.527 0.000 0.000 0.311 155 F C -1.363 174.597 175.800 0.267 0.000 1.141 155 F CA -0.917 57.276 58.000 0.323 0.000 0.939 155 F CB 1.164 40.291 39.000 0.211 0.000 1.325 155 F HN 0.084 nan 8.300 nan 0.000 0.453 156 R N 0.511 121.239 120.500 0.380 0.000 2.888 156 R HA 0.745 5.085 4.340 -0.000 0.000 0.266 156 R C -1.474 174.976 176.300 0.249 0.000 1.020 156 R CA -1.025 55.163 56.100 0.148 0.000 0.963 156 R CB 2.126 32.452 30.300 0.043 0.000 1.197 156 R HN 0.900 nan 8.270 nan 0.000 0.481 157 T N 0.708 115.347 114.554 0.141 0.000 2.848 157 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 157 T C -0.639 174.100 174.700 0.065 0.000 0.995 157 T CA -0.550 61.651 62.100 0.169 0.000 0.970 157 T CB 1.952 70.912 68.868 0.153 0.000 0.976 157 T HN 0.163 nan 8.240 nan 0.000 0.441 158 V N 4.353 124.333 119.914 0.111 0.000 2.448 158 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 158 V C 0.549 176.708 176.094 0.108 0.000 1.025 158 V CA -0.845 61.502 62.300 0.078 0.000 0.859 158 V CB 1.698 33.584 31.823 0.105 0.000 0.988 158 V HN 0.837 nan 8.190 nan 0.000 0.431 159 L N 3.965 125.218 121.223 0.050 0.000 2.974 159 L HA 0.031 4.371 4.340 -0.000 0.000 0.250 159 L C 1.783 178.766 176.870 0.189 0.000 1.376 159 L CA 0.110 55.011 54.840 0.102 0.000 1.170 159 L CB -1.019 41.066 42.059 0.042 0.000 1.577 159 L HN 0.822 nan 8.230 nan 0.000 0.429 160 T N 0.042 114.726 114.554 0.216 0.000 2.643 160 T HA -0.153 4.197 4.350 -0.000 0.000 0.264 160 T C 1.981 176.827 174.700 0.242 0.000 1.045 160 T CA 1.696 63.930 62.100 0.224 0.000 1.155 160 T CB -0.125 68.904 68.868 0.267 0.000 0.863 160 T HN 0.666 nan 8.240 nan 0.000 0.420 161 G N 0.691 109.635 108.800 0.240 0.000 2.418 161 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 161 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 161 G C 1.413 176.473 174.900 0.266 0.000 1.158 161 G CA 1.142 46.371 45.100 0.215 0.000 0.771 161 G HN 0.597 nan 8.290 nan 0.000 0.545 162 E N -0.400 119.968 120.200 0.279 0.000 2.051 162 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 162 E C 2.346 179.113 176.600 0.279 0.000 0.991 162 E CA 0.825 57.407 56.400 0.303 0.000 0.799 162 E CB -0.233 29.670 29.700 0.340 0.000 0.748 162 E HN 0.284 nan 8.360 nan 0.000 0.449 163 L N 1.020 122.378 121.223 0.225 0.000 2.141 163 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 163 L C 2.341 179.307 176.870 0.160 0.000 1.094 163 L CA 1.884 56.820 54.840 0.159 0.000 0.763 163 L CB -0.679 41.458 42.059 0.131 0.000 0.908 163 L HN 0.352 nan 8.230 nan 0.000 0.437 164 H N -1.374 117.777 119.070 0.134 0.000 2.293 164 H HA -0.263 4.293 4.556 0.000 0.000 0.300 164 H C 2.232 177.640 175.328 0.133 0.000 1.082 164 H CA 2.227 58.352 56.048 0.127 0.000 1.308 164 H CB -0.115 29.730 29.762 0.139 0.000 1.375 164 H HN 0.632 nan 8.280 nan 0.000 0.495 165 H N 0.675 119.879 119.070 0.224 0.000 2.289 165 H HA -0.121 4.435 4.556 -0.000 0.000 0.296 165 H C 2.694 178.055 175.328 0.055 0.000 1.091 165 H CA 2.249 58.380 56.048 0.138 0.000 1.274 165 H CB -0.666 29.183 29.762 0.144 0.000 1.364 165 H HN 0.298 nan 8.280 nan 0.000 0.490 166 L N -0.392 120.678 121.223 -0.254 0.000 2.012 166 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 166 L C 2.778 179.536 176.870 -0.188 0.000 1.073 166 L CA 1.506 56.164 54.840 -0.303 0.000 0.748 166 L CB -0.496 41.512 42.059 -0.086 0.000 0.891 166 L HN 0.323 nan 8.230 nan 0.000 0.431 167 L N -1.004 120.153 121.223 -0.110 0.000 2.027 167 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 167 L C 2.509 179.314 176.870 -0.109 0.000 1.074 167 L CA 0.755 55.546 54.840 -0.082 0.000 0.745 167 L CB -0.421 41.608 42.059 -0.049 0.000 0.898 167 L HN 0.229 nan 8.230 nan 0.000 0.433 168 L N -0.562 120.554 121.223 -0.177 0.000 2.044 168 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 168 L C 2.303 179.125 176.870 -0.080 0.000 1.075 168 L CA 1.825 56.576 54.840 -0.148 0.000 0.747 168 L CB -0.244 41.674 42.059 -0.235 0.000 0.903 168 L HN 0.241 nan 8.230 nan 0.000 0.435 169 Q N -1.642 118.103 119.800 -0.092 0.000 2.392 169 Q HA 0.203 4.543 4.340 -0.000 0.000 0.219 169 Q C 1.612 177.567 176.000 -0.074 0.000 0.895 169 Q CA 0.452 56.229 55.803 -0.042 0.000 0.929 169 Q CB 0.520 29.296 28.738 0.063 0.000 1.077 169 Q HN 0.442 nan 8.270 nan 0.000 0.532 170 L N 0.077 121.212 121.223 -0.145 0.000 2.817 170 L HA 0.265 4.605 4.340 -0.000 0.000 0.248 170 L C 0.756 177.593 176.870 -0.054 0.000 1.133 170 L CA -0.244 54.537 54.840 -0.098 0.000 0.935 170 L CB 0.814 42.787 42.059 -0.144 0.000 1.266 170 L HN -0.002 nan 8.230 nan 0.000 0.535 171 S N -0.418 115.252 115.700 -0.049 0.000 2.689 171 S HA 0.318 4.788 4.470 -0.000 0.000 0.306 171 S C 0.724 175.330 174.600 0.010 0.000 1.104 171 S CA -0.739 57.454 58.200 -0.012 0.000 0.973 171 S CB 2.063 65.258 63.200 -0.008 0.000 1.121 171 S HN 0.224 nan 8.310 nan 0.000 0.523 172 L N 1.766 123.011 121.223 0.037 0.000 2.265 172 L HA 0.031 4.371 4.340 -0.000 0.000 0.215 172 L C 1.716 178.619 176.870 0.054 0.000 1.117 172 L CA 1.359 56.233 54.840 0.057 0.000 0.782 172 L CB -0.571 41.541 42.059 0.089 0.000 0.914 172 L HN 0.597 nan 8.230 nan 0.000 0.441 173 V N 0.932 120.871 119.914 0.042 0.000 2.332 173 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 173 V C 2.375 178.512 176.094 0.072 0.000 1.055 173 V CA 2.027 64.340 62.300 0.021 0.000 1.038 173 V CB -1.104 30.725 31.823 0.010 0.000 0.651 173 V HN 0.715 nan 8.190 nan 0.000 0.450 174 G N -1.166 107.652 108.800 0.030 0.000 3.277 174 G HA2 0.423 4.383 3.960 -0.000 0.000 0.243 174 G HA3 0.423 4.383 3.960 -0.000 0.000 0.243 174 G C 0.507 175.405 174.900 -0.003 0.000 1.107 174 G CA 0.502 45.605 45.100 0.006 0.000 0.771 174 G HN 0.581 nan 8.290 nan 0.000 0.544 175 A N -0.085 122.750 122.820 0.026 0.000 2.488 175 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 175 A C 1.693 179.283 177.584 0.010 0.000 1.083 175 A CA 0.860 52.908 52.037 0.018 0.000 0.768 175 A CB -0.162 18.856 19.000 0.031 0.000 1.017 175 A HN 1.569 nan 8.150 nan 0.000 0.496 176 G N 1.243 110.040 108.800 -0.005 0.000 2.184 176 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 176 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 176 G C 0.211 175.082 174.900 -0.048 0.000 0.975 176 G CA 0.424 45.516 45.100 -0.013 0.000 0.642 176 G HN 0.764 nan 8.290 nan 0.000 0.536 177 L N 1.733 122.907 121.223 -0.081 0.000 2.464 177 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 177 L C -0.522 176.304 176.870 -0.074 0.000 1.199 177 L CA -1.530 53.232 54.840 -0.130 0.000 0.818 177 L CB 0.209 42.167 42.059 -0.169 0.000 1.102 177 L HN 0.110 nan 8.230 nan 0.000 0.473 178 P HA 0.360 nan 4.420 nan 0.000 0.284 178 P C -2.677 174.607 177.300 -0.027 0.000 1.292 178 P CA -1.794 61.282 63.100 -0.040 0.000 0.800 178 P CB -0.394 31.284 31.700 -0.038 0.000 1.188 179 P HA 0.053 nan 4.420 nan 0.000 0.265 179 P C -0.160 177.142 177.300 0.002 0.000 1.187 179 P CA 0.570 63.670 63.100 -0.000 0.000 0.766 179 P CB 0.122 31.823 31.700 0.003 0.000 0.820 180 Q N 2.241 122.050 119.800 0.015 0.000 2.222 180 Q HA 0.336 4.676 4.340 -0.000 0.000 0.252 180 Q C -0.068 175.949 176.000 0.028 0.000 0.926 180 Q CA -0.163 55.655 55.803 0.025 0.000 0.899 180 Q CB 1.669 30.436 28.738 0.047 0.000 1.250 180 Q HN 0.481 nan 8.270 nan 0.000 0.441 181 E N 0.276 120.495 120.200 0.031 0.000 2.263 181 E HA 0.363 4.713 4.350 -0.000 0.000 0.264 181 E C -0.773 175.849 176.600 0.037 0.000 0.923 181 E CA -0.658 55.759 56.400 0.028 0.000 0.802 181 E CB 1.442 31.155 29.700 0.023 0.000 1.228 181 E HN 0.350 nan 8.360 nan 0.000 0.417 182 T N 1.296 115.866 114.554 0.026 0.000 2.928 182 T HA 0.160 4.510 4.350 -0.000 0.000 0.305 182 T C -0.100 174.623 174.700 0.039 0.000 1.035 182 T CA 0.248 62.361 62.100 0.022 0.000 1.145 182 T CB 0.385 69.255 68.868 0.005 0.000 0.963 182 T HN 0.275 nan 8.240 nan 0.000 0.545 183 S N 1.038 116.773 115.700 0.058 0.000 2.609 183 S HA 0.500 4.970 4.470 -0.000 0.000 0.250 183 S C 1.007 175.672 174.600 0.110 0.000 1.112 183 S CA -0.283 57.965 58.200 0.080 0.000 1.102 183 S CB 0.243 63.502 63.200 0.098 0.000 1.124 183 S HN 0.787 nan 8.310 nan 0.000 0.460 184 A N 4.230 127.101 122.820 0.086 0.000 1.940 184 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 184 A C 2.274 179.947 177.584 0.149 0.000 1.176 184 A CA 2.043 54.147 52.037 0.113 0.000 0.631 184 A CB -1.019 18.023 19.000 0.070 0.000 0.814 184 A HN 1.305 nan 8.150 nan 0.000 0.446 185 A N -0.381 122.507 122.820 0.113 0.000 1.930 185 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 185 A C 2.473 180.136 177.584 0.133 0.000 1.175 185 A CA 1.853 53.952 52.037 0.104 0.000 0.627 185 A CB -0.882 18.165 19.000 0.079 0.000 0.815 185 A HN 1.014 nan 8.150 nan 0.000 0.443 186 A N -1.287 121.634 122.820 0.169 0.000 1.930 186 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 186 A C 2.009 179.715 177.584 0.203 0.000 1.175 186 A CA 1.447 53.628 52.037 0.241 0.000 0.627 186 A CB -0.655 18.496 19.000 0.252 0.000 0.815 186 A HN 0.619 nan 8.150 nan 0.000 0.443 187 F N 1.128 121.103 119.950 0.041 0.000 2.102 187 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 187 F C 2.525 178.274 175.800 -0.085 0.000 1.105 187 F CA 1.198 59.176 58.000 -0.036 0.000 1.239 187 F CB -0.533 38.450 39.000 -0.027 0.000 0.991 187 F HN 0.241 nan 8.300 nan 0.000 0.474 188 A N 0.373 123.168 122.820 -0.042 0.000 1.908 188 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 188 A C 2.390 179.863 177.584 -0.185 0.000 1.181 188 A CA 2.026 53.987 52.037 -0.127 0.000 0.627 188 A CB -1.582 17.432 19.000 0.023 0.000 0.818 188 A HN 0.528 nan 8.150 nan 0.000 0.445 189 A N -0.674 122.090 122.820 -0.094 0.000 1.929 189 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 189 A C 2.404 179.807 177.584 -0.302 0.000 1.176 189 A CA 1.716 53.728 52.037 -0.040 0.000 0.628 189 A CB -1.311 17.808 19.000 0.197 0.000 0.816 189 A HN 0.706 nan 8.150 nan 0.000 0.444 190 G N -0.037 108.324 108.800 -0.733 0.000 2.446 190 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 190 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 190 G C 1.474 175.931 174.900 -0.738 0.000 1.168 190 G CA 1.217 45.529 45.100 -1.314 0.000 0.771 190 G HN 0.382 nan 8.290 nan 0.000 0.551 191 L N 0.325 121.136 121.223 -0.686 0.000 1.990 191 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 191 L C 3.021 179.692 176.870 -0.331 0.000 1.072 191 L CA 1.893 56.405 54.840 -0.546 0.000 0.755 191 L CB -0.526 41.175 42.059 -0.596 0.000 0.889 191 L HN 0.167 nan 8.230 nan 0.000 0.432 192 Q N -0.930 118.714 119.800 -0.261 0.000 2.061 192 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 192 Q C 2.466 178.390 176.000 -0.127 0.000 0.984 192 Q CA 1.562 57.275 55.803 -0.150 0.000 0.846 192 Q CB -0.487 28.195 28.738 -0.092 0.000 0.902 192 Q HN 0.337 nan 8.270 nan 0.000 0.421 193 R N 0.303 120.713 120.500 -0.150 0.000 2.091 193 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 193 R C 2.182 178.418 176.300 -0.107 0.000 1.136 193 R CA 1.861 57.907 56.100 -0.090 0.000 0.959 193 R CB -1.067 29.207 30.300 -0.043 0.000 0.856 193 R HN 0.349 nan 8.270 nan 0.000 0.437 194 G N -0.014 108.678 108.800 -0.179 0.000 2.394 194 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 194 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 194 G C 1.571 176.406 174.900 -0.110 0.000 1.165 194 G CA 0.745 45.760 45.100 -0.141 0.000 0.784 194 G HN 0.340 nan 8.290 nan 0.000 0.535 195 I N 1.141 121.636 120.570 -0.126 0.000 2.264 195 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 195 I C 1.981 178.064 176.117 -0.056 0.000 1.111 195 I CA 0.869 62.115 61.300 -0.090 0.000 1.382 195 I CB -0.045 37.897 38.000 -0.096 0.000 1.060 195 I HN 0.120 nan 8.210 nan 0.000 0.418 196 N N 0.759 119.428 118.700 -0.052 0.000 2.398 196 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 196 N C -0.010 175.486 175.510 -0.022 0.000 1.122 196 N CA 0.478 53.511 53.050 -0.030 0.000 0.866 196 N CB 0.147 38.620 38.487 -0.022 0.000 0.970 196 N HN 0.400 nan 8.380 nan 0.000 0.462 197 N N 0.801 119.483 118.700 -0.029 0.000 2.703 197 N HA 0.138 4.878 4.740 -0.000 0.000 0.283 197 N C -2.056 173.439 175.510 -0.024 0.000 1.851 197 N CA -0.856 52.183 53.050 -0.018 0.000 0.826 197 N CB 1.759 40.242 38.487 -0.006 0.000 1.239 197 N HN 0.074 nan 8.380 nan 0.000 0.495 198 P HA -0.117 nan 4.420 nan 0.000 0.218 198 P C 0.547 177.833 177.300 -0.023 0.000 1.148 198 P CA 0.937 64.018 63.100 -0.032 0.000 0.822 198 P CB 0.290 31.970 31.700 -0.034 0.000 0.784 199 A N 0.555 123.366 122.820 -0.015 0.000 3.026 199 A HA 0.198 4.518 4.320 -0.000 0.000 0.272 199 A C 1.289 178.873 177.584 -0.001 0.000 1.782 199 A CA -0.147 51.885 52.037 -0.008 0.000 1.451 199 A CB -1.065 17.931 19.000 -0.006 0.000 1.081 199 A HN 0.067 nan 8.150 nan 0.000 0.611 200 V N 2.643 122.558 119.914 0.000 0.000 3.541 200 V HA -0.065 4.055 4.120 -0.000 0.000 0.267 200 V C 1.930 178.039 176.094 0.025 0.000 1.213 200 V CA 1.132 63.438 62.300 0.010 0.000 1.149 200 V CB -0.610 31.215 31.823 0.004 0.000 0.822 200 V HN 0.864 nan 8.190 nan 0.000 0.462 201 L N 0.816 122.051 121.223 0.021 0.000 2.013 201 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 201 L C 0.111 177.008 176.870 0.045 0.000 1.073 201 L CA 2.008 56.866 54.840 0.030 0.000 0.753 201 L CB -1.890 40.180 42.059 0.018 0.000 0.890 201 L HN 0.375 nan 8.230 nan 0.000 0.432 202 P HA -0.150 nan 4.420 nan 0.000 0.220 202 P C 1.412 178.766 177.300 0.089 0.000 1.148 202 P CA 0.911 64.045 63.100 0.057 0.000 0.803 202 P CB -0.004 31.720 31.700 0.039 0.000 0.782 203 Q N -0.746 119.101 119.800 0.077 0.000 2.291 203 Q HA -0.024 4.316 4.340 -0.000 0.000 0.205 203 Q C 2.143 178.209 176.000 0.110 0.000 0.970 203 Q CA 0.918 56.777 55.803 0.093 0.000 0.876 203 Q CB -0.685 28.102 28.738 0.081 0.000 0.935 203 Q HN 0.384 nan 8.270 nan 0.000 0.455 204 L N -0.744 120.544 121.223 0.107 0.000 1.994 204 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 204 L C 2.274 179.213 176.870 0.115 0.000 1.071 204 L CA 1.310 56.214 54.840 0.106 0.000 0.745 204 L CB -0.666 41.449 42.059 0.094 0.000 0.892 204 L HN 0.107 nan 8.230 nan 0.000 0.431 205 F N 1.128 121.081 119.950 0.005 0.000 2.216 205 F HA -0.171 4.356 4.527 0.000 0.000 0.300 205 F C 2.390 178.168 175.800 -0.036 0.000 1.085 205 F CA 1.375 59.365 58.000 -0.017 0.000 1.326 205 F CB -0.152 38.835 39.000 -0.022 0.000 1.027 205 F HN 0.082 nan 8.300 nan 0.000 0.497 206 E N -0.374 119.834 120.200 0.013 0.000 2.268 206 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 206 E C 2.315 178.789 176.600 -0.210 0.000 0.995 206 E CA 1.056 57.399 56.400 -0.094 0.000 0.836 206 E CB -0.189 29.524 29.700 0.020 0.000 0.763 206 E HN 0.319 nan 8.360 nan 0.000 0.491 207 V N 1.538 121.365 119.914 -0.145 0.000 2.332 207 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 207 V C 2.481 178.404 176.094 -0.286 0.000 1.055 207 V CA 2.277 64.484 62.300 -0.155 0.000 1.038 207 V CB -0.560 31.285 31.823 0.036 0.000 0.651 207 V HN 0.257 nan 8.190 nan 0.000 0.450 208 R N 0.950 121.180 120.500 -0.451 0.000 2.062 208 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 208 R C 2.281 178.014 176.300 -0.945 0.000 1.136 208 R CA 1.870 57.507 56.100 -0.771 0.000 0.948 208 R CB -0.694 29.163 30.300 -0.738 0.000 0.845 208 R HN 0.381 nan 8.270 nan 0.000 0.430 209 A N 0.464 122.793 122.820 -0.819 0.000 1.940 209 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 209 A C 2.260 179.621 177.584 -0.371 0.000 1.176 209 A CA 1.981 53.704 52.037 -0.523 0.000 0.631 209 A CB -0.704 18.092 19.000 -0.340 0.000 0.814 209 A HN 0.512 nan 8.150 nan 0.000 0.446 210 S N -0.504 114.985 115.700 -0.352 0.000 2.368 210 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 210 S C 1.854 176.330 174.600 -0.207 0.000 1.030 210 S CA 1.730 59.772 58.200 -0.263 0.000 0.999 210 S CB -0.559 62.448 63.200 -0.322 0.000 0.844 210 S HN 1.027 nan 8.310 nan 0.000 0.459 211 H N 0.562 119.513 119.070 -0.199 0.000 2.395 211 H HA 0.163 4.719 4.556 -0.000 0.000 0.299 211 H C 1.746 177.006 175.328 -0.113 0.000 1.070 211 H CA 1.172 57.132 56.048 -0.145 0.000 1.356 211 H CB -0.841 28.844 29.762 -0.128 0.000 1.401 211 H HN 0.158 nan 8.280 nan 0.000 0.524 212 V N 1.070 120.804 119.914 -0.301 0.000 2.332 212 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 212 V C 2.362 178.410 176.094 -0.077 0.000 1.055 212 V CA 1.893 64.110 62.300 -0.138 0.000 1.038 212 V CB -0.514 31.179 31.823 -0.217 0.000 0.651 212 V HN 0.440 nan 8.190 nan 0.000 0.450 213 L N -0.112 121.049 121.223 -0.102 0.000 2.591 213 L HA 0.334 4.674 4.340 -0.000 0.000 0.228 213 L C 1.674 178.515 176.870 -0.047 0.000 1.133 213 L CA 0.816 55.617 54.840 -0.065 0.000 0.880 213 L CB -0.194 41.822 42.059 -0.071 0.000 1.033 213 L HN 0.538 nan 8.230 nan 0.000 0.450 214 G N -0.272 108.503 108.800 -0.042 0.000 2.141 214 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.231 214 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.231 214 G C 0.851 175.728 174.900 -0.038 0.000 0.984 214 G CA 0.312 45.396 45.100 -0.026 0.000 0.660 214 G HN 0.400 nan 8.290 nan 0.000 0.525 215 A N -1.140 121.642 122.820 -0.063 0.000 2.132 215 A HA 0.674 4.994 4.320 -0.000 0.000 0.213 215 A C 0.850 178.376 177.584 -0.097 0.000 1.154 215 A CA 1.509 53.501 52.037 -0.074 0.000 0.753 215 A CB 0.245 19.191 19.000 -0.090 0.000 0.826 215 A HN 1.378 nan 8.150 nan 0.000 0.469 216 L N 0.362 121.524 121.223 -0.103 0.000 2.404 216 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 216 L C -3.044 173.804 176.870 -0.037 0.000 0.980 216 L CA -2.403 52.370 54.840 -0.113 0.000 0.836 216 L CB 1.713 43.628 42.059 -0.240 0.000 1.238 216 L HN -0.178 nan 8.230 nan 0.000 0.408 217 P HA 0.218 nan 4.420 nan 0.000 0.266 217 P C 0.149 177.433 177.300 -0.027 0.000 1.195 217 P CA 0.018 63.111 63.100 -0.012 0.000 0.768 217 P CB 0.579 32.278 31.700 -0.001 0.000 0.838 218 R N 1.693 122.161 120.500 -0.053 0.000 2.159 218 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 218 R C 1.168 177.403 176.300 -0.109 0.000 1.131 218 R CA 1.513 57.529 56.100 -0.140 0.000 0.982 218 R CB -0.249 29.963 30.300 -0.147 0.000 0.868 218 R HN 0.557 nan 8.270 nan 0.000 0.453 219 E N -0.069 120.102 120.200 -0.048 0.000 2.481 219 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 219 E C 0.901 177.508 176.600 0.012 0.000 1.047 219 E CA 0.575 56.963 56.400 -0.019 0.000 0.867 219 E CB 0.368 30.064 29.700 -0.006 0.000 0.858 219 E HN 0.339 nan 8.360 nan 0.000 0.513 220 Q N -0.409 119.404 119.800 0.022 0.000 2.194 220 Q HA 0.144 4.484 4.340 -0.000 0.000 0.214 220 Q C 1.324 177.395 176.000 0.117 0.000 0.838 220 Q CA -0.086 55.762 55.803 0.074 0.000 0.972 220 Q CB 0.925 29.710 28.738 0.079 0.000 1.131 220 Q HN 0.113 nan 8.270 nan 0.000 0.498 221 V N 0.286 120.241 119.914 0.068 0.000 2.295 221 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 221 V C 2.260 178.457 176.094 0.172 0.000 1.049 221 V CA 2.257 64.615 62.300 0.097 0.000 1.024 221 V CB -0.473 31.350 31.823 0.001 0.000 0.648 221 V HN 0.383 nan 8.190 nan 0.000 0.447 222 S N -0.776 115.016 115.700 0.153 0.000 2.370 222 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 222 S C 2.025 176.845 174.600 0.367 0.000 1.033 222 S CA 1.762 60.118 58.200 0.261 0.000 1.011 222 S CB -0.266 63.078 63.200 0.240 0.000 0.852 222 S HN 0.650 nan 8.310 nan 0.000 0.457 223 E N -0.212 120.152 120.200 0.272 0.000 2.072 223 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 223 E C 1.786 178.586 176.600 0.333 0.000 0.985 223 E CA 0.895 57.471 56.400 0.293 0.000 0.801 223 E CB -0.437 29.402 29.700 0.231 0.000 0.750 223 E HN 0.683 nan 8.360 nan 0.000 0.452 224 F N 1.537 121.576 119.950 0.149 0.000 2.102 224 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 224 F C 2.298 178.147 175.800 0.082 0.000 1.105 224 F CA 0.968 59.016 58.000 0.080 0.000 1.239 224 F CB -0.226 38.802 39.000 0.046 0.000 0.991 224 F HN -0.009 nan 8.300 nan 0.000 0.474 225 L N -0.231 121.191 121.223 0.331 0.000 2.042 225 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 225 L C 2.645 179.650 176.870 0.225 0.000 1.076 225 L CA 2.197 57.177 54.840 0.234 0.000 0.749 225 L CB -1.274 40.883 42.059 0.163 0.000 0.893 225 L HN 0.298 nan 8.230 nan 0.000 0.432 226 S N -0.731 115.177 115.700 0.348 0.000 2.370 226 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 226 S C 2.056 176.730 174.600 0.123 0.000 1.033 226 S CA 1.342 59.715 58.200 0.288 0.000 1.011 226 S CB -0.861 62.479 63.200 0.233 0.000 0.852 226 S HN 0.649 nan 8.310 nan 0.000 0.457 227 G N 1.378 110.112 108.800 -0.110 0.000 2.402 227 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 227 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 227 G C 1.388 175.991 174.900 -0.496 0.000 1.162 227 G CA 0.991 45.667 45.100 -0.706 0.000 0.777 227 G HN 0.505 nan 8.290 nan 0.000 0.539 228 L N 0.479 121.443 121.223 -0.432 0.000 2.012 228 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 228 L C 2.718 179.496 176.870 -0.153 0.000 1.073 228 L CA 1.541 56.197 54.840 -0.307 0.000 0.748 228 L CB -0.396 41.535 42.059 -0.214 0.000 0.891 228 L HN 0.215 nan 8.230 nan 0.000 0.431 229 L N -1.316 119.868 121.223 -0.064 0.000 2.072 229 L HA -0.182 4.158 4.340 -0.000 0.000 0.205 229 L C 2.486 179.337 176.870 -0.032 0.000 1.079 229 L CA 1.230 56.070 54.840 0.000 0.000 0.752 229 L CB -0.435 41.680 42.059 0.092 0.000 0.906 229 L HN 0.272 nan 8.230 nan 0.000 0.436 230 I N -0.188 120.326 120.570 -0.094 0.000 2.252 230 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 230 I C 2.661 178.641 176.117 -0.228 0.000 1.102 230 I CA 1.308 62.488 61.300 -0.199 0.000 1.385 230 I CB -0.842 36.944 38.000 -0.356 0.000 1.064 230 I HN 0.248 nan 8.210 nan 0.000 0.414 231 G N 0.751 109.399 108.800 -0.254 0.000 2.459 231 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 231 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 231 G C 1.871 176.685 174.900 -0.143 0.000 1.183 231 G CA 0.948 45.910 45.100 -0.229 0.000 0.776 231 G HN 0.487 nan 8.290 nan 0.000 0.552 232 A N 0.664 123.416 122.820 -0.113 0.000 1.908 232 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 232 A C 2.170 179.718 177.584 -0.060 0.000 1.181 232 A CA 2.145 54.139 52.037 -0.071 0.000 0.627 232 A CB -0.539 18.431 19.000 -0.049 0.000 0.818 232 A HN 0.540 nan 8.150 nan 0.000 0.445 233 E N 0.212 120.389 120.200 -0.038 0.000 2.023 233 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 233 E C 2.044 178.631 176.600 -0.021 0.000 1.003 233 E CA 2.467 58.863 56.400 -0.007 0.000 0.809 233 E CB -0.325 29.453 29.700 0.130 0.000 0.755 233 E HN 0.563 nan 8.360 nan 0.000 0.449 234 V N -0.895 119.037 119.914 0.029 0.000 2.407 234 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 234 V C 2.331 178.446 176.094 0.035 0.000 1.055 234 V CA 1.799 64.151 62.300 0.087 0.000 1.049 234 V CB -0.962 30.723 31.823 -0.229 0.000 0.662 234 V HN 0.363 nan 8.190 nan 0.000 0.455 235 A N 0.559 123.362 122.820 -0.029 0.000 1.968 235 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 235 A C 2.312 179.876 177.584 -0.033 0.000 1.169 235 A CA 2.173 54.200 52.037 -0.016 0.000 0.638 235 A CB -1.131 17.849 19.000 -0.032 0.000 0.812 235 A HN 0.571 nan 8.150 nan 0.000 0.446 236 T N 0.100 114.606 114.554 -0.081 0.000 2.746 236 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 236 T C 1.583 176.198 174.700 -0.141 0.000 1.039 236 T CA 1.482 63.518 62.100 -0.107 0.000 1.142 236 T CB -0.201 68.588 68.868 -0.132 0.000 0.866 236 T HN 0.355 nan 8.240 nan 0.000 0.444 237 L N 0.200 121.254 121.223 -0.283 0.000 2.638 237 L HA 0.241 4.581 4.340 -0.000 0.000 0.232 237 L C 2.591 179.437 176.870 -0.040 0.000 1.099 237 L CA 0.057 54.672 54.840 -0.374 0.000 0.883 237 L CB -0.157 41.142 42.059 -1.267 0.000 1.136 237 L HN 0.219 nan 8.230 nan 0.000 0.492 238 S N 0.557 116.330 115.700 0.121 0.000 2.356 238 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 238 S C 1.474 176.251 174.600 0.295 0.000 1.032 238 S CA 1.831 60.269 58.200 0.396 0.000 1.005 238 S CB -0.068 63.365 63.200 0.387 0.000 0.867 238 S HN 0.398 nan 8.310 nan 0.000 0.449 239 D N 0.324 120.829 120.400 0.175 0.000 2.310 239 D HA 0.008 4.648 4.640 -0.000 0.000 0.212 239 D C 1.662 178.026 176.300 0.106 0.000 0.965 239 D CA 0.985 55.058 54.000 0.123 0.000 0.879 239 D CB -0.433 40.411 40.800 0.074 0.000 0.921 239 D HN 0.449 nan 8.370 nan 0.000 0.510 240 T N -0.621 114.019 114.554 0.142 0.000 3.051 240 T HA 0.050 4.400 4.350 -0.000 0.000 0.255 240 T C 0.564 175.278 174.700 0.024 0.000 1.085 240 T CA 0.138 62.289 62.100 0.086 0.000 1.109 240 T CB 0.111 69.050 68.868 0.118 0.000 0.921 240 T HN 0.011 nan 8.240 nan 0.000 0.488 241 F N 2.347 122.385 119.950 0.148 0.000 2.701 241 F HA 0.636 5.163 4.527 -0.000 0.000 0.315 241 F C 0.791 176.698 175.800 0.178 0.000 1.277 241 F CA -1.771 56.361 58.000 0.221 0.000 1.180 241 F CB -0.456 38.813 39.000 0.449 0.000 1.273 241 F HN 0.025 nan 8.300 nan 0.000 0.532 242 A N 0.436 123.349 122.820 0.156 0.000 2.366 242 A HA 0.752 5.072 4.320 -0.000 0.000 0.249 242 A C 0.602 178.228 177.584 0.070 0.000 1.084 242 A CA 0.379 52.482 52.037 0.110 0.000 0.794 242 A CB 0.161 19.198 19.000 0.060 0.000 1.034 242 A HN 0.663 nan 8.150 nan 0.000 0.491 243 G N -0.550 108.279 108.800 0.048 0.000 2.691 243 G HA2 0.410 4.370 3.960 -0.000 0.000 0.298 243 G HA3 0.410 4.370 3.960 -0.000 0.000 0.298 243 G C -0.124 174.778 174.900 0.003 0.000 1.471 243 G CA -0.382 44.728 45.100 0.016 0.000 0.912 243 G HN 0.631 nan 8.290 nan 0.000 0.553 244 Q N -0.206 119.590 119.800 -0.006 0.000 2.046 244 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 244 Q C 1.121 177.105 176.000 -0.026 0.000 0.975 244 Q CA 0.926 56.722 55.803 -0.011 0.000 0.836 244 Q CB 0.059 28.791 28.738 -0.010 0.000 0.896 244 Q HN 0.672 nan 8.270 nan 0.000 0.428 245 Q N 0.071 119.848 119.800 -0.039 0.000 2.392 245 Q HA 0.241 4.581 4.340 -0.000 0.000 0.262 245 Q C -0.634 175.313 176.000 -0.089 0.000 1.003 245 Q CA -0.497 55.268 55.803 -0.062 0.000 0.888 245 Q CB 0.668 29.361 28.738 -0.076 0.000 1.260 245 Q HN 0.238 nan 8.270 nan 0.000 0.435 246 A N 3.175 125.935 122.820 -0.100 0.000 2.548 246 A HA 0.059 4.379 4.320 -0.000 0.000 0.247 246 A C 0.121 177.587 177.584 -0.197 0.000 1.067 246 A CA -0.161 51.796 52.037 -0.134 0.000 0.757 246 A CB -0.299 18.634 19.000 -0.112 0.000 0.996 246 A HN 0.707 nan 8.150 nan 0.000 0.504 247 I N 2.354 122.769 120.570 -0.258 0.000 2.906 247 I HA -0.086 4.084 4.170 -0.000 0.000 0.302 247 I C 1.183 177.110 176.117 -0.317 0.000 1.220 247 I CA 0.732 61.824 61.300 -0.345 0.000 1.441 247 I CB 0.504 38.165 38.000 -0.565 0.000 1.336 247 I HN 0.727 nan 8.210 nan 0.000 0.565 248 S N 7.975 123.479 115.700 -0.327 0.000 2.422 248 S HA 0.412 4.882 4.470 -0.000 0.000 0.298 248 S C -0.746 173.770 174.600 -0.140 0.000 1.118 248 S CA -0.863 57.211 58.200 -0.209 0.000 1.083 248 S CB 0.902 63.987 63.200 -0.192 0.000 0.971 248 S HN 0.418 nan 8.310 nan 0.000 0.478 249 L N 6.412 127.564 121.223 -0.119 0.000 2.272 249 L HA 0.646 4.986 4.340 -0.000 0.000 0.289 249 L C -1.129 175.704 176.870 -0.062 0.000 1.032 249 L CA -0.311 54.461 54.840 -0.113 0.000 0.810 249 L CB 1.415 43.428 42.059 -0.077 0.000 1.205 249 L HN 0.566 nan 8.230 nan 0.000 0.422 250 V N 5.496 125.369 119.914 -0.067 0.000 2.326 250 V HA 0.962 5.082 4.120 -0.000 0.000 0.281 250 V C 0.065 176.121 176.094 -0.064 0.000 1.015 250 V CA 0.134 62.410 62.300 -0.039 0.000 0.823 250 V CB 0.384 32.200 31.823 -0.012 0.000 1.009 250 V HN 1.044 nan 8.190 nan 0.000 0.436 251 A N 3.616 126.408 122.820 -0.046 0.000 2.515 251 A HA 0.862 5.182 4.320 -0.000 0.000 0.292 251 A C 0.022 177.594 177.584 -0.021 0.000 1.065 251 A CA -0.085 51.923 52.037 -0.047 0.000 0.641 251 A CB 0.635 19.584 19.000 -0.084 0.000 1.306 251 A HN 1.137 nan 8.150 nan 0.000 0.441 252 G N -0.416 108.375 108.800 -0.014 0.000 2.684 252 G HA2 0.451 4.411 3.960 -0.000 0.000 0.255 252 G HA3 0.451 4.411 3.960 -0.000 0.000 0.255 252 G C 1.259 176.159 174.900 0.001 0.000 1.219 252 G CA 0.754 45.852 45.100 -0.003 0.000 0.901 252 G HN 1.946 nan 8.290 nan 0.000 0.548 253 S N -1.140 114.561 115.700 0.002 0.000 2.377 253 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 253 S C 2.463 177.064 174.600 0.002 0.000 1.030 253 S CA 1.641 59.844 58.200 0.004 0.000 0.970 253 S CB -0.597 62.605 63.200 0.003 0.000 0.830 253 S HN 0.689 nan 8.310 nan 0.000 0.473 254 S N 1.193 116.889 115.700 -0.007 0.000 2.353 254 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 254 S C 1.859 176.452 174.600 -0.012 0.000 1.035 254 S CA 1.493 59.679 58.200 -0.023 0.000 1.025 254 S CB -0.753 62.428 63.200 -0.033 0.000 0.902 254 S HN 0.445 nan 8.310 nan 0.000 0.440 255 L N 1.473 122.707 121.223 0.018 0.000 2.156 255 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 255 L C 2.531 179.492 176.870 0.151 0.000 1.095 255 L CA 1.981 56.872 54.840 0.085 0.000 0.770 255 L CB -1.466 40.634 42.059 0.068 0.000 0.914 255 L HN 0.332 nan 8.230 nan 0.000 0.439 256 T N -0.902 113.698 114.554 0.077 0.000 2.635 256 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 256 T C 2.036 176.810 174.700 0.124 0.000 1.040 256 T CA 1.960 64.114 62.100 0.089 0.000 1.156 256 T CB -0.398 68.492 68.868 0.038 0.000 0.863 256 T HN 0.644 nan 8.240 nan 0.000 0.430 257 S N 1.244 116.987 115.700 0.071 0.000 2.423 257 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 257 S C 2.037 176.672 174.600 0.059 0.000 1.014 257 S CA 0.661 58.894 58.200 0.055 0.000 0.965 257 S CB -0.287 62.920 63.200 0.011 0.000 0.785 257 S HN 0.427 nan 8.310 nan 0.000 0.495 258 R N -0.368 120.151 120.500 0.032 0.000 2.073 258 R HA 0.020 4.360 4.340 -0.000 0.000 0.234 258 R C 2.102 178.472 176.300 0.116 0.000 1.134 258 R CA 1.878 57.983 56.100 0.008 0.000 0.952 258 R CB -0.546 29.690 30.300 -0.106 0.000 0.850 258 R HN 0.479 nan 8.270 nan 0.000 0.433 259 Y N 0.971 121.327 120.300 0.094 0.000 2.242 259 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 259 Y C 2.456 178.470 175.900 0.192 0.000 1.137 259 Y CA 1.297 59.457 58.100 0.100 0.000 1.181 259 Y CB -0.160 38.377 38.460 0.128 0.000 0.989 259 Y HN 0.123 nan 8.280 nan 0.000 0.527 260 Q N -0.190 119.794 119.800 0.308 0.000 2.061 260 Q HA -0.314 4.026 4.340 -0.000 0.000 0.204 260 Q C 2.342 178.459 176.000 0.194 0.000 0.984 260 Q CA 1.998 57.952 55.803 0.252 0.000 0.846 260 Q CB -0.259 28.570 28.738 0.152 0.000 0.902 260 Q HN 0.547 nan 8.270 nan 0.000 0.421 261 Q N -0.168 119.721 119.800 0.148 0.000 2.084 261 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 261 Q C 1.998 178.038 176.000 0.066 0.000 0.978 261 Q CA 1.364 57.242 55.803 0.125 0.000 0.844 261 Q CB -0.142 28.706 28.738 0.184 0.000 0.898 261 Q HN 0.400 nan 8.270 nan 0.000 0.426 262 A N 0.137 122.954 122.820 -0.005 0.000 1.877 262 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 262 A C 1.736 179.234 177.584 -0.143 0.000 1.186 262 A CA 1.401 53.332 52.037 -0.176 0.000 0.620 262 A CB -0.963 17.800 19.000 -0.396 0.000 0.822 262 A HN 0.472 nan 8.150 nan 0.000 0.443 263 F N 0.193 120.178 119.950 0.058 0.000 2.171 263 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 263 F C 2.786 178.615 175.800 0.048 0.000 1.090 263 F CA 0.840 58.880 58.000 0.067 0.000 1.293 263 F CB -0.665 38.377 39.000 0.070 0.000 1.013 263 F HN 0.258 nan 8.300 nan 0.000 0.486 264 A N -0.152 122.786 122.820 0.197 0.000 1.972 264 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 264 A C 2.361 179.993 177.584 0.079 0.000 1.169 264 A CA 1.514 53.624 52.037 0.122 0.000 0.635 264 A CB -1.202 17.854 19.000 0.093 0.000 0.810 264 A HN 0.280 nan 8.150 nan 0.000 0.446 265 A N 0.141 122.989 122.820 0.047 0.000 2.121 265 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 265 A C 1.728 179.326 177.584 0.023 0.000 1.154 265 A CA 1.231 53.275 52.037 0.012 0.000 0.679 265 A CB -0.697 18.280 19.000 -0.037 0.000 0.795 265 A HN 1.009 nan 8.150 nan 0.000 0.458 266 I N -5.469 115.136 120.570 0.058 0.000 3.914 266 I HA 0.544 4.714 4.170 -0.000 0.000 0.333 266 I C 0.966 177.146 176.117 0.104 0.000 1.449 266 I CA 0.302 61.648 61.300 0.077 0.000 1.135 266 I CB -0.022 38.031 38.000 0.088 0.000 1.073 266 I HN 0.215 nan 8.210 nan 0.000 0.401 267 G N 1.930 110.789 108.800 0.099 0.000 2.176 267 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 267 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 267 G C 0.061 175.022 174.900 0.101 0.000 1.024 267 G CA -0.184 44.968 45.100 0.086 0.000 0.755 267 G HN 0.561 nan 8.290 nan 0.000 0.507 268 R N 0.065 120.656 120.500 0.150 0.000 2.589 268 R HA 0.455 4.795 4.340 -0.000 0.000 0.293 268 R C -0.226 176.112 176.300 0.063 0.000 0.963 268 R CA -0.802 55.367 56.100 0.115 0.000 0.905 268 R CB 1.424 31.826 30.300 0.170 0.000 1.144 268 R HN 0.306 nan 8.270 nan 0.000 0.459 269 E N 2.160 122.351 120.200 -0.015 0.000 2.266 269 E HA 0.290 4.640 4.350 -0.000 0.000 0.277 269 E C -0.331 176.193 176.600 -0.126 0.000 1.018 269 E CA -0.520 55.857 56.400 -0.039 0.000 0.840 269 E CB 2.043 31.722 29.700 -0.035 0.000 1.082 269 E HN 0.326 nan 8.360 nan 0.000 0.395 270 V N -1.005 118.846 119.914 -0.106 0.000 2.876 270 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 270 V C -0.314 175.723 176.094 -0.095 0.000 1.085 270 V CA -0.829 61.375 62.300 -0.160 0.000 0.945 270 V CB 2.108 33.835 31.823 -0.160 0.000 1.017 270 V HN 0.479 nan 8.190 nan 0.000 0.428 271 S N 2.301 117.935 115.700 -0.109 0.000 2.462 271 S HA 0.858 5.328 4.470 -0.000 0.000 0.294 271 S C 0.070 174.634 174.600 -0.061 0.000 1.144 271 S CA -0.061 58.095 58.200 -0.072 0.000 1.088 271 S CB 1.417 64.571 63.200 -0.077 0.000 1.009 271 S HN 1.529 nan 8.310 nan 0.000 0.484 272 A N 2.502 125.301 122.820 -0.034 0.000 2.304 272 A HA 0.787 5.107 4.320 -0.000 0.000 0.323 272 A C -0.657 176.916 177.584 -0.018 0.000 1.195 272 A CA -0.743 51.281 52.037 -0.022 0.000 0.826 272 A CB 0.983 19.980 19.000 -0.005 0.000 1.184 272 A HN 0.724 nan 8.150 nan 0.000 0.496 273 V N 2.521 122.426 119.914 -0.015 0.000 2.638 273 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 273 V C 0.426 176.514 176.094 -0.010 0.000 1.052 273 V CA -0.175 62.118 62.300 -0.011 0.000 0.885 273 V CB 1.457 33.275 31.823 -0.009 0.000 0.999 273 V HN 1.644 nan 8.190 nan 0.000 0.424 274 A N 4.591 127.406 122.820 -0.008 0.000 2.540 274 A HA 0.451 4.771 4.320 -0.000 0.000 0.239 274 A C 1.553 179.136 177.584 -0.001 0.000 1.061 274 A CA 0.640 52.675 52.037 -0.003 0.000 0.758 274 A CB 0.385 19.386 19.000 0.002 0.000 0.991 274 A HN 1.764 nan 8.150 nan 0.000 0.502 275 G N 1.062 109.862 108.800 0.001 0.000 2.440 275 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 275 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 275 G C 0.871 175.792 174.900 0.036 0.000 1.154 275 G CA 1.345 46.451 45.100 0.010 0.000 0.767 275 G HN 0.754 nan 8.290 nan 0.000 0.552 276 D N 0.139 120.555 120.400 0.026 0.000 2.117 276 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 276 D C 2.777 179.094 176.300 0.029 0.000 0.982 276 D CA 1.423 55.443 54.000 0.033 0.000 0.828 276 D CB -0.616 40.204 40.800 0.033 0.000 0.967 276 D HN 0.226 nan 8.370 nan 0.000 0.464 277 T N 0.947 115.503 114.554 0.004 0.000 2.746 277 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 277 T C 2.055 176.725 174.700 -0.051 0.000 1.039 277 T CA 1.516 63.600 62.100 -0.027 0.000 1.142 277 T CB -0.288 68.566 68.868 -0.024 0.000 0.866 277 T HN 0.184 nan 8.240 nan 0.000 0.444 278 A N 1.106 123.910 122.820 -0.027 0.000 1.902 278 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 278 A C 2.018 179.565 177.584 -0.062 0.000 1.181 278 A CA 1.399 53.405 52.037 -0.050 0.000 0.623 278 A CB -1.007 17.976 19.000 -0.028 0.000 0.818 278 A HN 0.481 nan 8.150 nan 0.000 0.443 279 F N 0.585 120.450 119.950 -0.141 0.000 2.095 279 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 279 F C 2.502 178.163 175.800 -0.233 0.000 1.104 279 F CA 2.292 60.195 58.000 -0.162 0.000 1.232 279 F CB -0.138 38.771 39.000 -0.152 0.000 0.987 279 F HN 0.202 nan 8.300 nan 0.000 0.475 280 Q N -0.275 119.370 119.800 -0.257 0.000 2.123 280 Q HA -0.109 4.231 4.340 -0.000 0.000 0.199 280 Q C 2.283 178.005 176.000 -0.464 0.000 0.966 280 Q CA 1.965 57.505 55.803 -0.438 0.000 0.845 280 Q CB -1.067 27.471 28.738 -0.333 0.000 0.907 280 Q HN 0.394 nan 8.270 nan 0.000 0.439 281 T N 0.590 114.939 114.554 -0.341 0.000 2.746 281 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 281 T C 1.787 176.254 174.700 -0.388 0.000 1.039 281 T CA 1.431 63.331 62.100 -0.333 0.000 1.142 281 T CB -0.522 68.206 68.868 -0.235 0.000 0.866 281 T HN 0.536 nan 8.240 nan 0.000 0.444 282 G N 1.790 110.363 108.800 -0.378 0.000 2.433 282 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 282 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 282 G C 1.513 176.140 174.900 -0.454 0.000 1.186 282 G CA 0.407 45.281 45.100 -0.376 0.000 0.779 282 G HN 0.381 nan 8.290 nan 0.000 0.543 283 I N 0.853 121.058 120.570 -0.609 0.000 2.194 283 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 283 I C 2.761 178.528 176.117 -0.583 0.000 1.093 283 I CA 1.475 62.432 61.300 -0.571 0.000 1.355 283 I CB -0.672 36.945 38.000 -0.640 0.000 1.046 283 I HN 0.237 nan 8.210 nan 0.000 0.413 284 R N 1.097 121.195 120.500 -0.670 0.000 2.091 284 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 284 R C 2.599 178.373 176.300 -0.878 0.000 1.136 284 R CA 2.180 57.731 56.100 -0.915 0.000 0.959 284 R CB -0.101 29.716 30.300 -0.805 0.000 0.856 284 R HN 0.489 nan 8.270 nan 0.000 0.437 285 S N 0.075 115.402 115.700 -0.621 0.000 2.382 285 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 285 S C 1.988 176.387 174.600 -0.335 0.000 1.027 285 S CA 1.297 59.226 58.200 -0.451 0.000 0.991 285 S CB -0.420 62.588 63.200 -0.321 0.000 0.823 285 S HN 0.378 nan 8.310 nan 0.000 0.469 286 I N 2.214 122.576 120.570 -0.346 0.000 2.233 286 I HA -0.047 4.123 4.170 -0.000 0.000 0.243 286 I C 3.080 179.024 176.117 -0.288 0.000 1.093 286 I CA 1.009 62.143 61.300 -0.276 0.000 1.380 286 I CB -0.647 37.207 38.000 -0.244 0.000 1.067 286 I HN 0.407 nan 8.210 nan 0.000 0.413 287 A N 0.349 122.933 122.820 -0.394 0.000 1.908 287 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 287 A C 2.202 179.709 177.584 -0.128 0.000 1.181 287 A CA 1.596 53.419 52.037 -0.357 0.000 0.627 287 A CB -0.946 17.556 19.000 -0.830 0.000 0.818 287 A HN 0.384 nan 8.150 nan 0.000 0.445 288 Y N -0.138 119.953 120.300 -0.347 0.000 2.274 288 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 288 Y C 2.919 178.708 175.900 -0.184 0.000 1.145 288 Y CA 0.196 58.163 58.100 -0.222 0.000 1.203 288 Y CB -1.173 37.169 38.460 -0.198 0.000 0.984 288 Y HN 0.356 nan 8.280 nan 0.000 0.533 289 A N -0.479 122.312 122.820 -0.049 0.000 1.898 289 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 289 A C 2.493 179.986 177.584 -0.151 0.000 1.181 289 A CA 1.842 53.815 52.037 -0.107 0.000 0.620 289 A CB -1.084 17.828 19.000 -0.147 0.000 0.819 289 A HN 0.217 nan 8.150 nan 0.000 0.442 290 V N -0.324 119.468 119.914 -0.203 0.000 2.427 290 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 290 V C 2.853 178.876 176.094 -0.118 0.000 1.051 290 V CA 1.823 63.971 62.300 -0.253 0.000 1.048 290 V CB -1.000 30.610 31.823 -0.355 0.000 0.666 290 V HN 0.587 nan 8.190 nan 0.000 0.456 291 A N -0.203 122.577 122.820 -0.068 0.000 2.169 291 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 291 A C 1.284 178.834 177.584 -0.057 0.000 1.153 291 A CA 0.452 52.468 52.037 -0.035 0.000 0.756 291 A CB -0.630 18.358 19.000 -0.019 0.000 0.813 291 A HN 0.610 nan 8.150 nan 0.000 0.471 292 N N 0.000 118.657 118.700 -0.071 0.000 1.763 292 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 292 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 292 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 292 N HN 0.000 nan 8.380 nan 0.000 0.667