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 1uxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.127 3.960 0.278 0.000 0.244 1 G C 0.000 174.684 174.900 -0.360 0.000 0.946 1 G CA 0.000 44.988 45.100 -0.187 0.000 0.502 2 S N -0.006 115.474 115.700 -0.367 0.000 2.646 2 S HA 0.810 5.446 4.470 0.278 0.000 0.276 2 S C -0.606 173.667 174.600 -0.545 0.000 1.222 2 S CA -0.589 57.417 58.200 -0.323 0.000 1.014 2 S CB 0.956 64.072 63.200 -0.140 0.000 0.991 2 S HN 0.569 nan 8.310 nan 0.000 0.533 3 H N 0.054 119.141 119.070 0.027 0.000 2.985 3 H HA 0.616 5.338 4.556 0.276 0.000 0.360 3 H C -0.715 174.648 175.328 0.059 0.000 1.221 3 H CA -0.678 55.393 56.048 0.039 0.000 1.121 3 H CB 1.858 31.635 29.762 0.025 0.000 1.854 3 H HN 0.713 nan 8.280 nan 0.000 0.551 4 S N 0.791 116.621 115.700 0.217 0.000 2.595 4 S HA 0.695 5.331 4.470 0.278 0.000 0.281 4 S C -0.573 174.126 174.600 0.166 0.000 1.117 4 S CA -0.931 57.369 58.200 0.165 0.000 0.873 4 S CB 2.815 66.085 63.200 0.118 0.000 1.108 4 S HN 0.581 nan 8.310 nan 0.000 0.477 5 M N 1.927 121.618 119.600 0.152 0.000 2.395 5 M HA 0.656 5.302 4.480 0.278 0.000 0.307 5 M C -1.618 174.701 176.300 0.032 0.000 1.091 5 M CA -0.372 55.008 55.300 0.134 0.000 0.919 5 M CB 1.604 34.319 32.600 0.191 0.000 1.662 5 M HN 0.757 nan 8.290 nan 0.000 0.440 6 R N 3.245 123.683 120.500 -0.103 0.000 2.651 6 R HA 0.439 4.945 4.340 0.278 0.000 0.278 6 R C -2.152 173.759 176.300 -0.648 0.000 1.010 6 R CA -0.587 55.287 56.100 -0.376 0.000 0.896 6 R CB 1.833 31.832 30.300 -0.502 0.000 1.211 6 R HN 0.700 nan 8.270 nan 0.000 0.456 7 Y N 1.804 121.759 120.300 -0.574 0.000 2.341 7 Y HA 0.490 5.199 4.550 0.265 0.000 0.338 7 Y C -0.218 175.212 175.900 -0.784 0.000 0.965 7 Y CA -0.575 57.150 58.100 -0.624 0.000 1.108 7 Y CB 1.336 39.358 38.460 -0.730 0.000 1.180 7 Y HN 0.359 nan 8.280 nan 0.000 0.458 8 F N 2.252 122.063 119.950 -0.232 0.000 2.480 8 F HA 0.575 5.253 4.527 0.251 0.000 0.329 8 F C -0.454 175.136 175.800 -0.350 0.000 1.091 8 F CA -0.881 57.038 58.000 -0.135 0.000 0.972 8 F CB 1.382 40.373 39.000 -0.015 0.000 1.150 8 F HN 0.468 nan 8.300 nan 0.000 0.467 9 H N -0.483 118.727 119.070 0.233 0.000 2.856 9 H HA 0.614 5.326 4.556 0.260 0.000 0.355 9 H C -1.089 174.337 175.328 0.163 0.000 1.079 9 H CA -1.026 55.113 56.048 0.153 0.000 1.240 9 H CB 1.955 31.899 29.762 0.304 0.000 1.701 9 H HN 0.443 nan 8.280 nan 0.000 0.527 10 T N 2.038 116.701 114.554 0.181 0.000 2.928 10 T HA 0.493 5.009 4.350 0.278 0.000 0.296 10 T C -0.457 174.389 174.700 0.243 0.000 1.000 10 T CA -0.796 61.415 62.100 0.185 0.000 0.989 10 T CB 1.266 70.190 68.868 0.092 0.000 1.005 10 T HN 0.511 nan 8.240 nan 0.000 0.442 11 S N 1.921 117.808 115.700 0.311 0.000 2.472 11 S HA 0.724 5.361 4.470 0.278 0.000 0.303 11 S C -0.464 174.247 174.600 0.185 0.000 1.099 11 S CA -0.702 57.676 58.200 0.297 0.000 1.077 11 S CB 1.354 64.738 63.200 0.306 0.000 1.031 11 S HN 0.526 nan 8.310 nan 0.000 0.487 12 V N 3.258 123.260 119.914 0.147 0.000 2.443 12 V HA 0.436 4.723 4.120 0.278 0.000 0.293 12 V C 0.199 176.350 176.094 0.094 0.000 1.021 12 V CA -0.859 61.501 62.300 0.099 0.000 0.848 12 V CB 1.582 33.441 31.823 0.061 0.000 0.998 12 V HN 0.981 nan 8.190 nan 0.000 0.424 13 S N 4.884 120.643 115.700 0.099 0.000 2.603 13 S HA 0.668 5.305 4.470 0.278 0.000 0.268 13 S C 0.065 174.700 174.600 0.058 0.000 1.317 13 S CA -0.758 57.497 58.200 0.092 0.000 1.012 13 S CB 0.813 64.089 63.200 0.128 0.000 0.926 13 S HN 0.904 nan 8.310 nan 0.000 0.539 14 R N -0.573 119.957 120.500 0.050 0.000 2.754 14 R HA 0.370 4.877 4.340 0.278 0.000 0.255 14 R C -3.436 172.883 176.300 0.032 0.000 1.723 14 R CA -1.552 54.566 56.100 0.031 0.000 1.596 14 R CB -0.092 30.223 30.300 0.026 0.000 1.424 14 R HN 0.335 nan 8.270 nan 0.000 0.662 15 P HA 0.036 nan 4.420 nan 0.000 0.264 15 P C 0.934 178.248 177.300 0.023 0.000 1.193 15 P CA 1.538 64.659 63.100 0.035 0.000 0.763 15 P CB 0.948 32.673 31.700 0.043 0.000 0.810 16 G N 3.143 111.956 108.800 0.022 0.000 2.179 16 G HA2 -0.305 3.822 3.960 0.278 0.000 0.260 16 G HA3 -0.305 3.822 3.960 0.278 0.000 0.260 16 G C 0.528 175.436 174.900 0.014 0.000 0.977 16 G CA -0.208 44.901 45.100 0.016 0.000 0.641 16 G HN 0.590 nan 8.290 nan 0.000 0.533 17 R N 0.008 120.518 120.500 0.016 0.000 2.776 17 R HA 0.497 5.003 4.340 0.278 0.000 0.391 17 R C 1.134 177.446 176.300 0.019 0.000 1.116 17 R CA 0.267 56.376 56.100 0.015 0.000 1.056 17 R CB 0.547 30.854 30.300 0.013 0.000 1.369 17 R HN 1.433 nan 8.270 nan 0.000 0.590 18 G N 1.200 110.013 108.800 0.020 0.000 2.632 18 G HA2 -0.240 3.886 3.960 0.278 0.000 0.224 18 G HA3 -0.240 3.886 3.960 0.278 0.000 0.224 18 G C -0.522 174.396 174.900 0.030 0.000 1.341 18 G CA -0.717 44.397 45.100 0.023 0.000 0.880 18 G HN 0.203 nan 8.290 nan 0.000 0.566 19 E N 1.157 121.377 120.200 0.034 0.000 2.371 19 E HA 0.448 4.964 4.350 0.278 0.000 0.257 19 E C -1.938 174.697 176.600 0.058 0.000 1.134 19 E CA -1.367 55.058 56.400 0.042 0.000 0.919 19 E CB 0.048 29.771 29.700 0.039 0.000 1.025 19 E HN 0.287 nan 8.360 nan 0.000 0.438 20 P HA 0.048 nan 4.420 nan 0.000 0.267 20 P C -0.227 177.148 177.300 0.124 0.000 1.200 20 P CA 0.184 63.342 63.100 0.096 0.000 0.772 20 P CB 0.461 32.226 31.700 0.108 0.000 0.855 21 R N 2.444 123.017 120.500 0.122 0.000 2.340 21 R HA 0.391 4.898 4.340 0.278 0.000 0.300 21 R C -1.095 175.345 176.300 0.234 0.000 1.069 21 R CA -0.279 55.907 56.100 0.143 0.000 0.984 21 R CB -0.004 30.346 30.300 0.084 0.000 1.003 21 R HN 0.360 nan 8.270 nan 0.000 0.459 22 F N 6.295 126.309 119.950 0.108 0.000 2.493 22 F HA 0.523 5.140 4.527 0.149 0.000 0.329 22 F C -1.273 174.641 175.800 0.189 0.000 1.126 22 F CA -0.924 57.172 58.000 0.159 0.000 0.937 22 F CB 0.950 40.068 39.000 0.195 0.000 1.146 22 F HN 0.345 nan 8.300 nan 0.000 0.442 23 I N 5.171 125.436 120.570 -0.509 0.000 2.499 23 I HA 0.383 4.720 4.170 0.278 0.000 0.288 23 I C -0.620 175.146 176.117 -0.585 0.000 1.048 23 I CA -0.584 60.471 61.300 -0.409 0.000 1.062 23 I CB 2.402 40.306 38.000 -0.160 0.000 1.238 23 I HN 0.592 nan 8.210 nan 0.000 0.426 24 T N 5.992 120.283 114.554 -0.439 0.000 2.900 24 T HA 0.792 5.308 4.350 0.278 0.000 0.295 24 T C -1.135 173.496 174.700 -0.115 0.000 1.044 24 T CA -0.494 61.431 62.100 -0.292 0.000 0.995 24 T CB 1.490 70.181 68.868 -0.296 0.000 1.072 24 T HN 0.437 nan 8.240 nan 0.000 0.473 25 V N 1.190 121.068 119.914 -0.061 0.000 2.962 25 V HA 1.038 5.325 4.120 0.278 0.000 0.313 25 V C 0.099 176.199 176.094 0.009 0.000 1.099 25 V CA -0.794 61.486 62.300 -0.034 0.000 0.971 25 V CB 1.655 33.482 31.823 0.007 0.000 1.028 25 V HN 1.137 nan 8.190 nan 0.000 0.430 26 G N 1.308 109.985 108.800 -0.206 0.000 2.452 26 G HA2 0.710 4.837 3.960 0.278 0.000 0.324 26 G HA3 0.710 4.837 3.960 0.278 0.000 0.324 26 G C -1.958 172.801 174.900 -0.234 0.000 1.214 26 G CA -0.673 44.223 45.100 -0.341 0.000 0.947 26 G HN 0.683 nan 8.290 nan 0.000 0.478 27 Y N 0.333 120.757 120.300 0.206 0.000 2.462 27 Y HA 0.521 5.232 4.550 0.268 0.000 0.346 27 Y C -0.057 176.093 175.900 0.417 0.000 0.976 27 Y CA -0.796 57.560 58.100 0.426 0.000 1.044 27 Y CB 2.935 41.601 38.460 0.343 0.000 1.230 27 Y HN 0.357 nan 8.280 nan 0.000 0.455 28 V N 4.288 124.505 119.914 0.506 0.000 2.384 28 V HA 0.269 4.555 4.120 0.278 0.000 0.287 28 V C -0.224 176.074 176.094 0.339 0.000 1.020 28 V CA -0.722 61.737 62.300 0.264 0.000 0.850 28 V CB 0.925 32.757 31.823 0.015 0.000 0.987 28 V HN 0.982 nan 8.190 nan 0.000 0.436 29 D N 3.406 123.978 120.400 0.286 0.000 3.608 29 D HA -0.235 4.572 4.640 0.278 0.000 0.152 29 D C 0.437 176.930 176.300 0.321 0.000 0.971 29 D CA 1.710 55.873 54.000 0.273 0.000 1.072 29 D CB -0.294 40.697 40.800 0.318 0.000 0.507 29 D HN 0.714 nan 8.370 nan 0.000 0.520 30 D N 0.642 121.259 120.400 0.361 0.000 2.395 30 D HA 0.150 4.956 4.640 0.278 0.000 0.226 30 D C -0.291 176.451 176.300 0.736 0.000 1.146 30 D CA 0.407 54.671 54.000 0.440 0.000 0.830 30 D CB 0.081 41.019 40.800 0.230 0.000 0.958 30 D HN 0.040 nan 8.370 nan 0.000 0.501 31 T N 1.420 116.397 114.554 0.705 0.000 2.772 31 T HA 0.266 4.783 4.350 0.278 0.000 0.288 31 T C 0.047 174.991 174.700 0.406 0.000 0.994 31 T CA -0.634 61.796 62.100 0.549 0.000 0.951 31 T CB 1.656 70.811 68.868 0.478 0.000 0.933 31 T HN -0.012 nan 8.240 nan 0.000 0.447 32 L N 5.180 126.437 121.223 0.057 0.000 2.455 32 L HA 0.349 4.856 4.340 0.278 0.000 0.272 32 L C 0.358 177.191 176.870 -0.062 0.000 1.174 32 L CA 0.414 55.010 54.840 -0.407 0.000 0.869 32 L CB -0.124 41.692 42.059 -0.405 0.000 1.130 32 L HN 0.745 nan 8.230 nan 0.000 0.474 33 F N 4.865 124.648 119.950 -0.279 0.000 2.819 33 F HA 0.513 5.210 4.527 0.283 0.000 0.325 33 F C -0.323 175.359 175.800 -0.197 0.000 1.041 33 F CA 0.003 57.815 58.000 -0.313 0.000 1.184 33 F CB -0.242 38.486 39.000 -0.454 0.000 1.019 33 F HN 0.211 nan 8.300 nan 0.000 0.590 34 V N 0.574 120.113 119.914 -0.625 0.000 3.147 34 V HA 0.918 5.204 4.120 0.278 0.000 0.306 34 V C -1.155 174.803 176.094 -0.227 0.000 1.209 34 V CA -1.107 60.989 62.300 -0.340 0.000 1.023 34 V CB 1.926 33.563 31.823 -0.309 0.000 1.059 34 V HN 0.605 nan 8.190 nan 0.000 0.435 35 R N 1.868 122.326 120.500 -0.070 0.000 2.680 35 R HA 0.866 5.373 4.340 0.278 0.000 0.269 35 R C -1.970 174.388 176.300 0.097 0.000 1.026 35 R CA -0.602 55.479 56.100 -0.031 0.000 0.889 35 R CB 1.629 31.882 30.300 -0.079 0.000 1.241 35 R HN 1.109 nan 8.270 nan 0.000 0.463 36 F N 1.458 121.363 119.950 -0.075 0.000 2.588 36 F HA 0.511 5.202 4.527 0.275 0.000 0.314 36 F C -1.743 174.014 175.800 -0.073 0.000 1.134 36 F CA -0.649 57.333 58.000 -0.031 0.000 0.961 36 F CB 2.361 41.386 39.000 0.041 0.000 1.239 36 F HN 0.737 nan 8.300 nan 0.000 0.448 37 D N 2.790 122.914 120.400 -0.460 0.000 2.593 37 D HA 0.203 5.010 4.640 0.278 0.000 0.251 37 D C 0.536 176.571 176.300 -0.442 0.000 1.140 37 D CA -0.031 53.793 54.000 -0.294 0.000 0.855 37 D CB 2.201 42.886 40.800 -0.192 0.000 1.267 37 D HN 0.539 nan 8.370 nan 0.000 0.532 38 S N 2.427 118.060 115.700 -0.111 0.000 2.447 38 S HA -0.137 4.500 4.470 0.278 0.000 0.233 38 S C 0.825 175.397 174.600 -0.046 0.000 1.006 38 S CA 0.700 58.906 58.200 0.011 0.000 0.957 38 S CB 0.087 63.476 63.200 0.314 0.000 0.773 38 S HN 0.371 nan 8.310 nan 0.000 0.507 39 D N 2.018 122.384 120.400 -0.058 0.000 2.328 39 D HA 0.450 5.256 4.640 0.278 0.000 0.226 39 D C 0.584 176.837 176.300 -0.079 0.000 1.066 39 D CA 0.284 54.258 54.000 -0.044 0.000 0.861 39 D CB 0.241 41.026 40.800 -0.024 0.000 0.912 39 D HN 0.593 nan 8.370 nan 0.000 0.521 40 A N 0.504 123.240 122.820 -0.139 0.000 2.351 40 A HA 0.622 5.109 4.320 0.278 0.000 0.257 40 A C 0.426 177.948 177.584 -0.103 0.000 1.087 40 A CA -0.418 51.537 52.037 -0.135 0.000 0.798 40 A CB 0.500 19.383 19.000 -0.196 0.000 1.033 40 A HN 0.162 nan 8.150 nan 0.000 0.488 41 A N 1.553 124.328 122.820 -0.076 0.000 2.454 41 A HA 0.490 4.977 4.320 0.278 0.000 0.260 41 A C 0.921 178.475 177.584 -0.051 0.000 1.106 41 A CA 0.717 52.723 52.037 -0.052 0.000 0.780 41 A CB -0.589 18.386 19.000 -0.040 0.000 1.044 41 A HN 2.274 nan 8.150 nan 0.000 0.498 42 S N 2.425 118.106 115.700 -0.031 0.000 3.310 42 S HA -0.092 4.544 4.470 0.278 0.000 0.381 42 S C -1.736 172.846 174.600 -0.030 0.000 0.908 42 S CA 0.141 58.332 58.200 -0.014 0.000 1.333 42 S CB -1.023 62.175 63.200 -0.004 0.000 0.931 42 S HN 0.761 nan 8.310 nan 0.000 0.570 43 P HA 0.341 nan 4.420 nan 0.000 0.271 43 P C -0.202 177.098 177.300 0.001 0.000 1.216 43 P CA -0.110 62.875 63.100 -0.192 0.000 0.771 43 P CB 0.558 31.983 31.700 -0.457 0.000 0.864 44 R N 1.436 121.929 120.500 -0.011 0.000 2.807 44 R HA 0.348 4.854 4.340 0.278 0.000 0.276 44 R C -0.024 176.449 176.300 0.288 0.000 0.979 44 R CA -1.025 55.190 56.100 0.192 0.000 0.928 44 R CB 1.610 31.959 30.300 0.081 0.000 1.191 44 R HN 0.565 nan 8.270 nan 0.000 0.471 45 E N 1.838 122.322 120.200 0.472 0.000 2.384 45 E HA 0.030 4.547 4.350 0.278 0.000 0.266 45 E C -0.813 175.915 176.600 0.213 0.000 1.012 45 E CA 0.253 56.900 56.400 0.412 0.000 0.901 45 E CB 0.717 30.664 29.700 0.412 0.000 0.967 45 E HN 0.325 nan 8.360 nan 0.000 0.435 46 E N 4.904 125.140 120.200 0.061 0.000 2.227 46 E HA 0.360 4.877 4.350 0.278 0.000 0.268 46 E C -2.350 174.146 176.600 -0.173 0.000 0.907 46 E CA -2.298 53.986 56.400 -0.193 0.000 0.786 46 E CB 1.843 31.443 29.700 -0.167 0.000 1.191 46 E HN 0.442 nan 8.360 nan 0.000 0.411 47 P HA 0.150 nan 4.420 nan 0.000 0.275 47 P C -0.225 176.978 177.300 -0.161 0.000 1.228 47 P CA -0.315 62.691 63.100 -0.157 0.000 0.786 47 P CB 1.046 32.611 31.700 -0.225 0.000 0.927 48 R N 0.315 120.722 120.500 -0.155 0.000 2.549 48 R HA 0.482 4.989 4.340 0.278 0.000 0.361 48 R C -0.032 176.151 176.300 -0.196 0.000 0.969 48 R CA -0.214 55.788 56.100 -0.164 0.000 1.158 48 R CB 0.810 31.016 30.300 -0.156 0.000 1.456 48 R HN 0.579 nan 8.270 nan 0.000 0.540 49 A N 1.108 123.739 122.820 -0.315 0.000 2.475 49 A HA 0.624 5.111 4.320 0.278 0.000 0.301 49 A C -2.138 175.148 177.584 -0.497 0.000 1.059 49 A CA -1.248 50.508 52.037 -0.468 0.000 0.710 49 A CB 1.867 20.344 19.000 -0.872 0.000 1.288 49 A HN -0.195 nan 8.150 nan 0.000 0.408 50 P HA -0.120 nan 4.420 nan 0.000 0.218 50 P C 1.241 178.489 177.300 -0.087 0.000 1.149 50 P CA 1.361 64.378 63.100 -0.138 0.000 0.817 50 P CB -0.147 31.543 31.700 -0.016 0.000 0.785 51 W N -1.013 120.305 121.300 0.030 0.000 2.800 51 W HA 0.145 4.970 4.660 0.275 0.000 0.249 51 W C 1.126 177.674 176.519 0.048 0.000 1.294 51 W CA -0.228 57.133 57.345 0.027 0.000 1.402 51 W CB -1.187 28.273 29.460 0.000 0.000 1.126 51 W HN -0.124 nan 8.180 nan 0.000 0.652 52 I N 1.464 121.920 120.570 -0.189 0.000 3.603 52 I HA -0.006 4.330 4.170 0.278 0.000 0.297 52 I C 2.146 178.372 176.117 0.182 0.000 1.269 52 I CA 0.775 62.065 61.300 -0.017 0.000 1.361 52 I CB -0.213 37.702 38.000 -0.141 0.000 1.063 52 I HN -0.149 nan 8.210 nan 0.000 0.448 53 E N 0.341 120.611 120.200 0.117 0.000 2.204 53 E HA -0.280 4.237 4.350 0.278 0.000 0.195 53 E C 1.810 178.535 176.600 0.209 0.000 0.990 53 E CA 1.243 57.737 56.400 0.158 0.000 0.821 53 E CB -0.136 29.579 29.700 0.025 0.000 0.750 53 E HN 0.695 nan 8.360 nan 0.000 0.477 54 Q N 1.004 120.902 119.800 0.163 0.000 2.437 54 Q HA -0.045 4.461 4.340 0.278 0.000 0.210 54 Q C 0.150 176.237 176.000 0.146 0.000 0.972 54 Q CA 0.537 56.426 55.803 0.143 0.000 0.903 54 Q CB 0.032 28.841 28.738 0.118 0.000 0.967 54 Q HN 0.035 nan 8.270 nan 0.000 0.486 55 E N 1.751 122.022 120.200 0.118 0.000 2.392 55 E HA 0.176 4.693 4.350 0.278 0.000 0.264 55 E C 0.223 176.933 176.600 0.183 0.000 1.024 55 E CA 0.533 56.902 56.400 -0.052 0.000 0.903 55 E CB 0.757 29.985 29.700 -0.786 0.000 0.963 55 E HN 0.368 nan 8.360 nan 0.000 0.432 56 G N 2.284 111.180 108.800 0.160 0.000 2.588 56 G HA2 0.214 4.340 3.960 0.278 0.000 0.281 56 G HA3 0.214 4.340 3.960 0.278 0.000 0.281 56 G C -1.651 173.456 174.900 0.346 0.000 1.236 56 G CA -1.015 44.230 45.100 0.243 0.000 0.969 56 G HN 0.273 nan 8.290 nan 0.000 0.504 57 P HA -0.123 nan 4.420 nan 0.000 0.216 57 P C 1.810 179.269 177.300 0.266 0.000 1.150 57 P CA 1.454 64.751 63.100 0.329 0.000 0.837 57 P CB 0.152 31.974 31.700 0.203 0.000 0.786 58 E N -0.276 120.039 120.200 0.191 0.000 2.110 58 E HA -0.249 4.268 4.350 0.278 0.000 0.193 58 E C 2.086 178.747 176.600 0.102 0.000 0.988 58 E CA 1.437 57.917 56.400 0.134 0.000 0.804 58 E CB -1.625 28.146 29.700 0.119 0.000 0.745 58 E HN 0.334 nan 8.360 nan 0.000 0.458 59 Y N 0.405 120.671 120.300 -0.057 0.000 2.145 59 Y HA -0.200 4.518 4.550 0.281 0.000 0.286 59 Y C 2.046 177.755 175.900 -0.319 0.000 1.145 59 Y CA 2.262 60.210 58.100 -0.254 0.000 1.148 59 Y CB -0.522 37.703 38.460 -0.391 0.000 0.981 59 Y HN -0.016 nan 8.280 nan 0.000 0.507 60 W N 0.757 122.217 121.300 0.267 0.000 2.402 60 W HA -0.138 4.685 4.660 0.273 0.000 0.286 60 W C 2.086 178.630 176.519 0.041 0.000 1.221 60 W CA 0.874 58.310 57.345 0.152 0.000 1.257 60 W CB -0.314 29.249 29.460 0.172 0.000 1.120 60 W HN 0.073 nan 8.180 nan 0.000 0.551 61 D N -0.107 120.418 120.400 0.209 0.000 2.097 61 D HA -0.170 4.636 4.640 0.278 0.000 0.195 61 D C 2.036 178.342 176.300 0.010 0.000 0.989 61 D CA 1.312 55.378 54.000 0.109 0.000 0.827 61 D CB -0.566 40.289 40.800 0.091 0.000 0.966 61 D HN 0.133 nan 8.370 nan 0.000 0.456 62 R N 0.737 121.195 120.500 -0.071 0.000 2.066 62 R HA -0.115 4.391 4.340 0.278 0.000 0.232 62 R C 1.948 178.123 176.300 -0.207 0.000 1.131 62 R CA 1.069 57.079 56.100 -0.149 0.000 0.955 62 R CB 0.129 30.307 30.300 -0.204 0.000 0.851 62 R HN 0.060 nan 8.270 nan 0.000 0.432 63 E N -0.164 119.860 120.200 -0.294 0.000 2.058 63 E HA -0.165 4.352 4.350 0.278 0.000 0.194 63 E C 1.949 178.465 176.600 -0.140 0.000 0.997 63 E CA 1.883 58.114 56.400 -0.282 0.000 0.801 63 E CB -0.345 29.161 29.700 -0.324 0.000 0.746 63 E HN 0.382 nan 8.360 nan 0.000 0.450 64 T N 1.236 115.781 114.554 -0.016 0.000 2.788 64 T HA -0.176 4.341 4.350 0.278 0.000 0.268 64 T C 1.954 176.607 174.700 -0.077 0.000 1.044 64 T CA 1.462 63.579 62.100 0.028 0.000 1.139 64 T CB -0.114 68.858 68.868 0.173 0.000 0.867 64 T HN 0.203 nan 8.240 nan 0.000 0.454 65 Q N 0.152 119.910 119.800 -0.069 0.000 2.119 65 Q HA -0.006 4.501 4.340 0.278 0.000 0.201 65 Q C 2.236 178.148 176.000 -0.147 0.000 0.972 65 Q CA 1.102 56.853 55.803 -0.086 0.000 0.847 65 Q CB -0.236 28.462 28.738 -0.066 0.000 0.903 65 Q HN 0.521 nan 8.270 nan 0.000 0.433 66 I N -0.174 120.291 120.570 -0.175 0.000 2.208 66 I HA -0.379 3.958 4.170 0.278 0.000 0.245 66 I C 2.333 178.317 176.117 -0.222 0.000 1.097 66 I CA 0.809 61.993 61.300 -0.193 0.000 1.363 66 I CB -0.290 37.586 38.000 -0.208 0.000 1.051 66 I HN 0.403 nan 8.210 nan 0.000 0.413 67 C N 0.771 119.887 119.300 -0.306 0.000 2.453 67 C HA -0.139 4.488 4.460 0.278 0.000 0.277 67 C C 2.752 177.432 174.990 -0.517 0.000 1.262 67 C CA 0.808 59.554 59.018 -0.452 0.000 1.718 67 C CB -0.893 26.209 27.740 -1.064 0.000 2.031 67 C HN 0.426 nan 8.230 nan 0.000 0.480 68 K N 1.144 121.291 120.400 -0.421 0.000 2.097 68 K HA -0.097 4.389 4.320 0.278 0.000 0.206 68 K C 2.222 178.692 176.600 -0.217 0.000 1.049 68 K CA 1.532 57.697 56.287 -0.205 0.000 0.933 68 K CB -0.303 32.169 32.500 -0.046 0.000 0.717 68 K HN 0.485 nan 8.250 nan 0.000 0.442 69 A N 1.768 124.462 122.820 -0.209 0.000 1.902 69 A HA -0.213 4.273 4.320 0.278 0.000 0.217 69 A C 2.062 179.496 177.584 -0.251 0.000 1.181 69 A CA 1.761 53.684 52.037 -0.191 0.000 0.623 69 A CB -0.317 18.587 19.000 -0.161 0.000 0.818 69 A HN 0.107 nan 8.150 nan 0.000 0.443 70 K N 0.371 120.579 120.400 -0.322 0.000 2.057 70 K HA 0.031 4.518 4.320 0.278 0.000 0.207 70 K C 1.967 178.178 176.600 -0.649 0.000 1.049 70 K CA 1.671 57.726 56.287 -0.387 0.000 0.931 70 K CB -0.656 31.689 32.500 -0.258 0.000 0.714 70 K HN 0.307 nan 8.250 nan 0.000 0.440 71 A N 0.580 122.813 122.820 -0.978 0.000 1.908 71 A HA -0.240 4.247 4.320 0.278 0.000 0.218 71 A C 2.124 179.495 177.584 -0.355 0.000 1.181 71 A CA 1.910 53.419 52.037 -0.879 0.000 0.627 71 A CB -0.613 18.054 19.000 -0.556 0.000 0.818 71 A HN 0.546 nan 8.150 nan 0.000 0.445 72 Q N -1.025 118.622 119.800 -0.254 0.000 2.046 72 Q HA -0.111 4.396 4.340 0.278 0.000 0.200 72 Q C 2.227 178.150 176.000 -0.129 0.000 0.975 72 Q CA 1.943 57.659 55.803 -0.145 0.000 0.836 72 Q CB -0.458 28.212 28.738 -0.113 0.000 0.896 72 Q HN 0.657 nan 8.270 nan 0.000 0.428 73 T N 1.240 115.704 114.554 -0.149 0.000 2.720 73 T HA -0.173 4.344 4.350 0.278 0.000 0.268 73 T C 1.083 175.729 174.700 -0.090 0.000 1.037 73 T CA 1.623 63.658 62.100 -0.108 0.000 1.144 73 T CB -0.369 68.433 68.868 -0.109 0.000 0.864 73 T HN 0.232 nan 8.240 nan 0.000 0.444 74 D N 0.702 121.032 120.400 -0.115 0.000 2.144 74 D HA -0.037 4.769 4.640 0.278 0.000 0.199 74 D C 2.410 178.686 176.300 -0.039 0.000 0.984 74 D CA 0.849 54.814 54.000 -0.057 0.000 0.834 74 D CB -0.184 40.593 40.800 -0.038 0.000 0.955 74 D HN 0.332 nan 8.370 nan 0.000 0.465 75 R N 0.360 120.828 120.500 -0.053 0.000 2.073 75 R HA -0.118 4.389 4.340 0.278 0.000 0.234 75 R C 2.226 178.499 176.300 -0.045 0.000 1.134 75 R CA 1.139 57.221 56.100 -0.030 0.000 0.952 75 R CB -0.246 30.036 30.300 -0.030 0.000 0.850 75 R HN 0.311 nan 8.270 nan 0.000 0.433 76 E N 0.777 120.940 120.200 -0.061 0.000 2.077 76 E HA -0.197 4.319 4.350 0.278 0.000 0.193 76 E C 1.240 177.775 176.600 -0.108 0.000 0.989 76 E CA 1.519 57.875 56.400 -0.073 0.000 0.800 76 E CB 0.107 29.767 29.700 -0.065 0.000 0.746 76 E HN 0.199 nan 8.360 nan 0.000 0.452 77 D N 0.376 120.712 120.400 -0.108 0.000 2.144 77 D HA -0.140 4.667 4.640 0.278 0.000 0.200 77 D C 2.076 178.244 176.300 -0.221 0.000 0.978 77 D CA 0.702 54.601 54.000 -0.168 0.000 0.833 77 D CB -0.172 40.560 40.800 -0.113 0.000 0.961 77 D HN 0.252 nan 8.370 nan 0.000 0.470 78 L N 0.427 121.578 121.223 -0.120 0.000 2.083 78 L HA -0.148 4.359 4.340 0.278 0.000 0.209 78 L C 2.589 179.384 176.870 -0.124 0.000 1.083 78 L CA 1.143 55.936 54.840 -0.079 0.000 0.752 78 L CB -0.164 41.918 42.059 0.040 0.000 0.899 78 L HN -0.039 nan 8.230 nan 0.000 0.433 79 R N -0.894 119.537 120.500 -0.116 0.000 2.073 79 R HA -0.124 4.382 4.340 0.278 0.000 0.234 79 R C 2.275 178.454 176.300 -0.201 0.000 1.134 79 R CA 1.863 57.893 56.100 -0.117 0.000 0.952 79 R CB -0.743 29.506 30.300 -0.083 0.000 0.850 79 R HN 0.311 nan 8.270 nan 0.000 0.433 80 T N 1.833 116.213 114.554 -0.291 0.000 2.720 80 T HA -0.102 4.415 4.350 0.278 0.000 0.268 80 T C 1.886 176.173 174.700 -0.689 0.000 1.037 80 T CA 1.151 62.958 62.100 -0.489 0.000 1.144 80 T CB -0.163 68.356 68.868 -0.582 0.000 0.864 80 T HN 0.124 nan 8.240 nan 0.000 0.444 81 L N 0.422 121.262 121.223 -0.638 0.000 2.141 81 L HA -0.003 4.504 4.340 0.278 0.000 0.209 81 L C 2.384 179.076 176.870 -0.297 0.000 1.094 81 L CA 0.779 55.227 54.840 -0.652 0.000 0.763 81 L CB -0.626 40.786 42.059 -1.078 0.000 0.908 81 L HN 0.254 nan 8.230 nan 0.000 0.437 82 L N -0.628 120.463 121.223 -0.221 0.000 2.042 82 L HA -0.226 4.281 4.340 0.278 0.000 0.210 82 L C 2.876 179.728 176.870 -0.029 0.000 1.076 82 L CA 1.373 56.159 54.840 -0.090 0.000 0.749 82 L CB -0.535 41.477 42.059 -0.078 0.000 0.893 82 L HN 0.251 nan 8.230 nan 0.000 0.432 83 R N -1.050 119.405 120.500 -0.075 0.000 2.066 83 R HA -0.165 4.342 4.340 0.278 0.000 0.232 83 R C 2.325 178.675 176.300 0.084 0.000 1.131 83 R CA 1.335 57.436 56.100 0.001 0.000 0.955 83 R CB -0.523 29.776 30.300 -0.002 0.000 0.851 83 R HN 0.243 nan 8.270 nan 0.000 0.432 84 Y N -0.501 119.686 120.300 -0.189 0.000 2.315 84 Y HA -0.176 4.543 4.550 0.282 0.000 0.288 84 Y C 1.339 176.984 175.900 -0.425 0.000 1.154 84 Y CA 0.631 58.528 58.100 -0.338 0.000 1.229 84 Y CB -0.401 37.765 38.460 -0.491 0.000 0.980 84 Y HN 0.109 nan 8.280 nan 0.000 0.540 85 Y N -0.268 120.101 120.300 0.115 0.000 2.555 85 Y HA 0.193 4.905 4.550 0.270 0.000 0.259 85 Y C 0.336 176.277 175.900 0.068 0.000 1.179 85 Y CA -0.824 57.334 58.100 0.097 0.000 1.230 85 Y CB -0.410 38.132 38.460 0.137 0.000 1.146 85 Y HN 0.044 nan 8.280 nan 0.000 0.526 86 N N 1.394 120.178 118.700 0.139 0.000 2.725 86 N HA -0.232 4.675 4.740 0.278 0.000 0.251 86 N C -0.660 174.912 175.510 0.102 0.000 1.031 86 N CA 0.765 53.872 53.050 0.096 0.000 0.720 86 N CB -1.251 37.283 38.487 0.079 0.000 0.930 86 N HN 0.555 nan 8.380 nan 0.000 0.543 87 Q N 0.037 119.897 119.800 0.101 0.000 2.235 87 Q HA 0.455 4.962 4.340 0.278 0.000 0.256 87 Q C 0.617 176.663 176.000 0.076 0.000 0.951 87 Q CA -0.629 55.231 55.803 0.096 0.000 0.890 87 Q CB 1.334 30.116 28.738 0.074 0.000 1.279 87 Q HN 0.400 nan 8.270 nan 0.000 0.444 88 S N 0.595 116.351 115.700 0.093 0.000 2.608 88 S HA 0.045 4.682 4.470 0.278 0.000 0.261 88 S C 0.460 175.117 174.600 0.095 0.000 1.314 88 S CA -0.324 57.924 58.200 0.080 0.000 0.992 88 S CB 0.818 64.061 63.200 0.072 0.000 0.935 88 S HN 0.701 nan 8.310 nan 0.000 0.564 89 E N 0.426 120.668 120.200 0.071 0.000 2.502 89 E HA 0.187 4.704 4.350 0.278 0.000 0.194 89 E C 1.791 178.442 176.600 0.085 0.000 1.062 89 E CA 0.448 56.892 56.400 0.073 0.000 0.867 89 E CB -0.216 29.511 29.700 0.045 0.000 0.888 89 E HN 0.762 nan 8.360 nan 0.000 0.510 90 A N 0.699 123.568 122.820 0.082 0.000 2.016 90 A HA 0.142 4.629 4.320 0.278 0.000 0.217 90 A C 1.389 179.004 177.584 0.052 0.000 1.162 90 A CA 0.843 52.915 52.037 0.058 0.000 0.662 90 A CB -0.062 18.963 19.000 0.042 0.000 0.812 90 A HN 0.241 nan 8.150 nan 0.000 0.450 91 G N -0.921 107.928 108.800 0.081 0.000 2.462 91 G HA2 0.430 4.556 3.960 0.278 0.000 0.319 91 G HA3 0.430 4.556 3.960 0.278 0.000 0.319 91 G C -0.196 174.661 174.900 -0.073 0.000 1.171 91 G CA 0.194 45.276 45.100 -0.030 0.000 0.920 91 G HN 0.207 nan 8.290 nan 0.000 0.499 92 S N -0.114 115.469 115.700 -0.195 0.000 2.545 92 S HA 0.441 5.078 4.470 0.278 0.000 0.275 92 S C -0.321 174.010 174.600 -0.448 0.000 1.299 92 S CA -0.611 57.485 58.200 -0.173 0.000 1.048 92 S CB 0.044 63.175 63.200 -0.115 0.000 0.938 92 S HN 0.556 nan 8.310 nan 0.000 0.496 93 H N 1.805 120.868 119.070 -0.012 0.000 2.907 93 H HA 0.486 5.204 4.556 0.270 0.000 0.361 93 H C -0.664 174.645 175.328 -0.032 0.000 1.194 93 H CA -0.642 55.362 56.048 -0.073 0.000 1.152 93 H CB 1.930 31.687 29.762 -0.008 0.000 1.867 93 H HN 0.516 nan 8.280 nan 0.000 0.561 94 T N 2.097 116.665 114.554 0.022 0.000 2.861 94 T HA 0.351 4.868 4.350 0.278 0.000 0.287 94 T C -0.872 173.910 174.700 0.137 0.000 1.003 94 T CA -0.629 61.504 62.100 0.055 0.000 0.977 94 T CB 1.536 70.400 68.868 -0.007 0.000 0.996 94 T HN 0.179 nan 8.240 nan 0.000 0.448 95 L N 3.338 124.675 121.223 0.189 0.000 2.376 95 L HA 0.558 5.065 4.340 0.278 0.000 0.275 95 L C -0.969 176.026 176.870 0.209 0.000 0.987 95 L CA -0.215 54.756 54.840 0.218 0.000 0.828 95 L CB 1.735 43.911 42.059 0.195 0.000 1.249 95 L HN 0.634 nan 8.230 nan 0.000 0.409 96 Q N 4.043 123.967 119.800 0.207 0.000 2.365 96 Q HA 0.518 5.024 4.340 0.278 0.000 0.269 96 Q C -1.137 175.006 176.000 0.238 0.000 1.061 96 Q CA -0.621 55.319 55.803 0.228 0.000 0.816 96 Q CB 2.639 31.496 28.738 0.198 0.000 1.325 96 Q HN 0.674 nan 8.270 nan 0.000 0.446 97 N N 2.490 121.359 118.700 0.282 0.000 2.260 97 N HA 0.563 5.470 4.740 0.278 0.000 0.293 97 N C -1.657 174.063 175.510 0.350 0.000 1.058 97 N CA -0.498 52.693 53.050 0.236 0.000 0.824 97 N CB 1.469 40.016 38.487 0.100 0.000 1.551 97 N HN 0.528 nan 8.380 nan 0.000 0.475 98 M N 2.151 121.874 119.600 0.206 0.000 2.464 98 M HA 0.564 5.211 4.480 0.278 0.000 0.308 98 M C -1.621 174.760 176.300 0.135 0.000 1.127 98 M CA -0.543 54.812 55.300 0.091 0.000 0.913 98 M CB 1.351 33.963 32.600 0.020 0.000 1.689 98 M HN 0.416 nan 8.290 nan 0.000 0.445 99 Y N -0.357 119.996 120.300 0.087 0.000 2.625 99 Y HA 1.032 5.728 4.550 0.244 0.000 0.338 99 Y C -0.352 175.703 175.900 0.259 0.000 1.123 99 Y CA -0.539 57.693 58.100 0.221 0.000 1.046 99 Y CB 1.048 39.709 38.460 0.335 0.000 1.299 99 Y HN 1.362 nan 8.280 nan 0.000 0.464 100 G N -0.585 108.561 108.800 0.577 0.000 2.345 100 G HA2 0.459 4.585 3.960 0.278 0.000 0.285 100 G HA3 0.459 4.585 3.960 0.278 0.000 0.285 100 G C -1.583 173.602 174.900 0.476 0.000 1.297 100 G CA -0.401 44.968 45.100 0.447 0.000 0.875 100 G HN 1.764 nan 8.290 nan 0.000 0.506 101 c N -1.129 117.686 118.600 0.358 0.000 3.173 101 c HA 0.881 5.618 4.570 0.278 0.000 0.310 101 c C -1.557 172.696 174.090 0.273 0.000 1.306 101 c CA -1.201 55.316 56.329 0.314 0.000 1.426 101 c CB 1.684 44.308 42.510 0.190 0.000 1.800 101 c HN 0.763 nan 8.230 nan 0.000 0.470 102 D N 1.276 121.828 120.400 0.254 0.000 2.362 102 D HA 0.654 5.461 4.640 0.278 0.000 0.247 102 D C -0.138 176.231 176.300 0.115 0.000 1.050 102 D CA -0.053 54.061 54.000 0.189 0.000 0.839 102 D CB 2.120 43.044 40.800 0.207 0.000 1.283 102 D HN 0.977 nan 8.370 nan 0.000 0.477 103 V N -1.129 118.844 119.914 0.097 0.000 2.864 103 V HA 0.973 5.260 4.120 0.278 0.000 0.314 103 V C 0.518 176.632 176.094 0.034 0.000 1.073 103 V CA -0.755 61.582 62.300 0.062 0.000 0.956 103 V CB 1.622 33.486 31.823 0.067 0.000 1.023 103 V HN 0.483 nan 8.190 nan 0.000 0.435 104 G N 1.253 110.061 108.800 0.012 0.000 2.525 104 G HA2 0.569 4.695 3.960 0.278 0.000 0.287 104 G HA3 0.569 4.695 3.960 0.278 0.000 0.287 104 G C -1.417 173.474 174.900 -0.015 0.000 1.350 104 G CA -0.847 44.244 45.100 -0.014 0.000 1.039 104 G HN 0.661 nan 8.290 nan 0.000 0.513 105 P HA -0.072 nan 4.420 nan 0.000 0.220 105 P C 0.674 177.976 177.300 0.004 0.000 1.148 105 P CA 1.446 64.534 63.100 -0.020 0.000 0.803 105 P CB 0.029 31.712 31.700 -0.028 0.000 0.782 106 D N -1.398 119.001 120.400 -0.002 0.000 2.363 106 D HA 0.093 4.899 4.640 0.278 0.000 0.226 106 D C 1.535 177.836 176.300 0.000 0.000 1.020 106 D CA 0.765 54.764 54.000 -0.002 0.000 0.892 106 D CB -1.046 39.749 40.800 -0.007 0.000 0.900 106 D HN 0.259 nan 8.370 nan 0.000 0.531 107 G N 0.070 108.877 108.800 0.012 0.000 2.179 107 G HA2 -0.348 3.778 3.960 0.278 0.000 0.260 107 G HA3 -0.348 3.778 3.960 0.278 0.000 0.260 107 G C 0.272 175.174 174.900 0.003 0.000 0.977 107 G CA -0.038 45.069 45.100 0.011 0.000 0.641 107 G HN 0.441 nan 8.290 nan 0.000 0.533 108 R N -0.431 120.069 120.500 -0.000 0.000 2.490 108 R HA 0.509 5.015 4.340 0.278 0.000 0.278 108 R C 0.537 176.839 176.300 0.003 0.000 1.069 108 R CA -0.854 55.244 56.100 -0.005 0.000 1.080 108 R CB 0.928 31.223 30.300 -0.009 0.000 1.030 108 R HN 0.253 nan 8.270 nan 0.000 0.491 109 L N 3.332 124.554 121.223 -0.001 0.000 2.559 109 L HA -0.073 4.433 4.340 0.278 0.000 0.274 109 L C 0.485 177.354 176.870 -0.001 0.000 1.205 109 L CA 0.874 55.716 54.840 0.004 0.000 0.907 109 L CB 0.266 42.321 42.059 -0.007 0.000 1.153 109 L HN 0.675 nan 8.230 nan 0.000 0.490 110 L N 4.031 125.260 121.223 0.010 0.000 2.189 110 L HA 0.285 4.791 4.340 0.278 0.000 0.199 110 L C 0.924 177.779 176.870 -0.025 0.000 1.074 110 L CA 0.193 55.034 54.840 0.002 0.000 0.783 110 L CB -0.080 41.992 42.059 0.021 0.000 0.955 110 L HN 0.591 nan 8.230 nan 0.000 0.460 111 R N -0.326 120.154 120.500 -0.034 0.000 2.594 111 R HA 0.448 4.954 4.340 0.278 0.000 0.265 111 R C -1.282 174.908 176.300 -0.184 0.000 1.070 111 R CA -0.185 55.818 56.100 -0.163 0.000 0.909 111 R CB 2.074 32.222 30.300 -0.254 0.000 1.243 111 R HN 0.091 nan 8.270 nan 0.000 0.455 112 G N 1.759 110.411 108.800 -0.247 0.000 2.471 112 G HA2 0.681 4.807 3.960 0.278 0.000 0.332 112 G HA3 0.681 4.807 3.960 0.278 0.000 0.332 112 G C -1.571 173.139 174.900 -0.317 0.000 1.176 112 G CA -0.225 44.802 45.100 -0.122 0.000 0.949 112 G HN 0.386 nan 8.290 nan 0.000 0.488 113 Y N -0.483 119.929 120.300 0.187 0.000 2.492 113 Y HA 0.555 5.270 4.550 0.275 0.000 0.346 113 Y C -0.292 175.812 175.900 0.340 0.000 0.997 113 Y CA -0.959 57.267 58.100 0.210 0.000 1.025 113 Y CB 2.809 41.374 38.460 0.174 0.000 1.263 113 Y HN 0.630 nan 8.280 nan 0.000 0.454 114 H N 3.432 122.724 119.070 0.370 0.000 3.179 114 H HA 0.286 5.025 4.556 0.305 0.000 0.331 114 H C -1.905 173.660 175.328 0.396 0.000 1.013 114 H CA -0.558 55.721 56.048 0.385 0.000 1.430 114 H CB 1.653 31.593 29.762 0.296 0.000 1.895 114 H HN 0.939 nan 8.280 nan 0.000 0.468 115 Q N 3.666 123.557 119.800 0.151 0.000 2.377 115 Q HA 0.486 4.992 4.340 0.278 0.000 0.279 115 Q C -1.732 174.386 176.000 0.197 0.000 1.049 115 Q CA -1.108 54.857 55.803 0.269 0.000 0.825 115 Q CB 2.813 31.719 28.738 0.280 0.000 1.401 115 Q HN 0.375 nan 8.270 nan 0.000 0.404 116 D N 0.314 120.891 120.400 0.295 0.000 2.575 116 D HA 0.775 5.581 4.640 0.278 0.000 0.236 116 D C -1.443 175.048 176.300 0.319 0.000 1.075 116 D CA -0.318 53.861 54.000 0.299 0.000 0.860 116 D CB 2.148 43.173 40.800 0.375 0.000 1.475 116 D HN 0.742 nan 8.370 nan 0.000 0.474 117 A N 1.293 124.279 122.820 0.277 0.000 2.449 117 A HA 0.589 5.075 4.320 0.278 0.000 0.302 117 A C -1.921 175.822 177.584 0.265 0.000 1.048 117 A CA -0.662 51.538 52.037 0.272 0.000 0.708 117 A CB 1.041 20.161 19.000 0.199 0.000 1.274 117 A HN 0.491 nan 8.150 nan 0.000 0.410 118 Y N 1.443 121.802 120.300 0.097 0.000 2.364 118 Y HA 0.441 5.140 4.550 0.249 0.000 0.340 118 Y C -0.050 175.856 175.900 0.011 0.000 0.975 118 Y CA -0.761 57.342 58.100 0.006 0.000 1.089 118 Y CB 1.141 39.549 38.460 -0.086 0.000 1.192 118 Y HN 0.887 nan 8.280 nan 0.000 0.454 119 D N 4.432 124.579 120.400 -0.421 0.000 2.737 119 D HA -0.193 4.613 4.640 0.278 0.000 0.233 119 D C 1.134 177.348 176.300 -0.142 0.000 1.155 119 D CA 1.941 55.726 54.000 -0.359 0.000 0.667 119 D CB -1.163 39.317 40.800 -0.532 0.000 1.060 119 D HN 1.242 nan 8.370 nan 0.000 0.427 120 G N -0.453 108.319 108.800 -0.046 0.000 2.159 120 G HA2 -0.340 3.787 3.960 0.278 0.000 0.256 120 G HA3 -0.340 3.787 3.960 0.278 0.000 0.256 120 G C 0.185 175.103 174.900 0.031 0.000 0.977 120 G CA 0.809 45.909 45.100 -0.001 0.000 0.652 120 G HN 0.722 nan 8.290 nan 0.000 0.531 121 K N 0.161 120.593 120.400 0.053 0.000 2.318 121 K HA 0.619 5.105 4.320 0.278 0.000 0.249 121 K C -1.136 175.560 176.600 0.161 0.000 0.942 121 K CA -1.142 55.199 56.287 0.089 0.000 0.808 121 K CB 1.916 34.455 32.500 0.066 0.000 1.189 121 K HN -0.107 nan 8.250 nan 0.000 0.428 122 D N 1.424 121.918 120.400 0.156 0.000 2.571 122 D HA -0.087 4.720 4.640 0.278 0.000 0.231 122 D C -0.123 176.334 176.300 0.261 0.000 1.133 122 D CA 0.546 54.662 54.000 0.193 0.000 0.862 122 D CB 0.285 41.173 40.800 0.146 0.000 1.179 122 D HN 0.581 nan 8.370 nan 0.000 0.474 123 Y N 2.456 122.851 120.300 0.160 0.000 2.624 123 Y HA 0.396 5.119 4.550 0.287 0.000 0.260 123 Y C 0.140 176.106 175.900 0.109 0.000 1.090 123 Y CA 0.041 58.233 58.100 0.154 0.000 1.347 123 Y CB 0.581 39.143 38.460 0.171 0.000 1.349 123 Y HN 0.413 nan 8.280 nan 0.000 0.502 124 I N 1.010 121.640 120.570 0.100 0.000 2.656 124 I HA 0.662 4.999 4.170 0.278 0.000 0.292 124 I C -1.761 174.561 176.117 0.342 0.000 1.144 124 I CA -0.978 60.360 61.300 0.063 0.000 1.038 124 I CB 1.914 39.785 38.000 -0.215 0.000 1.244 124 I HN 0.222 nan 8.210 nan 0.000 0.420 125 A N 6.617 129.686 122.820 0.415 0.000 2.414 125 A HA 0.664 5.150 4.320 0.278 0.000 0.306 125 A C -1.495 176.411 177.584 0.535 0.000 1.054 125 A CA -0.563 51.756 52.037 0.471 0.000 0.724 125 A CB 1.634 20.813 19.000 0.298 0.000 1.267 125 A HN 0.652 nan 8.150 nan 0.000 0.418 126 L N 2.274 123.746 121.223 0.415 0.000 2.410 126 L HA 0.232 4.739 4.340 0.278 0.000 0.273 126 L C 0.154 176.997 176.870 -0.046 0.000 1.152 126 L CA 0.111 54.874 54.840 -0.128 0.000 0.855 126 L CB 0.002 41.932 42.059 -0.215 0.000 1.129 126 L HN 0.723 nan 8.230 nan 0.000 0.463 127 N N 2.979 121.594 118.700 -0.142 0.000 2.381 127 N HA 0.001 4.907 4.740 0.278 0.000 0.254 127 N C 0.685 176.130 175.510 -0.108 0.000 1.264 127 N CA -0.169 52.836 53.050 -0.074 0.000 0.942 127 N CB 0.440 38.886 38.487 -0.068 0.000 1.190 127 N HN 0.710 nan 8.380 nan 0.000 0.495 128 E N 0.107 120.254 120.200 -0.087 0.000 2.265 128 E HA -0.198 4.319 4.350 0.278 0.000 0.196 128 E C 0.252 176.783 176.600 -0.114 0.000 0.996 128 E CA 0.962 57.291 56.400 -0.119 0.000 0.832 128 E CB 0.060 29.702 29.700 -0.096 0.000 0.756 128 E HN 0.538 nan 8.360 nan 0.000 0.491 129 D N 0.395 120.733 120.400 -0.103 0.000 2.350 129 D HA -0.200 4.606 4.640 0.278 0.000 0.216 129 D C 1.096 177.323 176.300 -0.121 0.000 0.968 129 D CA 0.515 54.456 54.000 -0.099 0.000 0.894 129 D CB -0.465 40.285 40.800 -0.084 0.000 0.909 129 D HN 0.386 nan 8.370 nan 0.000 0.520 130 L N -0.397 120.730 121.223 -0.160 0.000 4.001 130 L HA -0.278 4.229 4.340 0.278 0.000 0.413 130 L C 0.858 177.597 176.870 -0.218 0.000 1.185 130 L CA 0.701 55.429 54.840 -0.186 0.000 0.963 130 L CB -2.683 39.306 42.059 -0.118 0.000 1.976 130 L HN 0.411 nan 8.230 nan 0.000 0.939 131 S N -3.402 112.152 115.700 -0.244 0.000 2.648 131 S HA 0.262 4.899 4.470 0.278 0.000 0.270 131 S C 0.411 174.860 174.600 -0.252 0.000 1.080 131 S CA 0.318 58.395 58.200 -0.205 0.000 1.159 131 S CB 0.989 64.124 63.200 -0.107 0.000 1.091 131 S HN 0.522 nan 8.310 nan 0.000 0.605 132 S N -0.473 115.030 115.700 -0.328 0.000 2.661 132 S HA 0.828 5.465 4.470 0.278 0.000 0.285 132 S C -1.711 172.659 174.600 -0.383 0.000 1.138 132 S CA -0.931 57.121 58.200 -0.247 0.000 0.855 132 S CB 0.737 63.897 63.200 -0.066 0.000 1.136 132 S HN 0.463 nan 8.310 nan 0.000 0.484 133 W N 0.117 121.452 121.300 0.058 0.000 2.706 133 W HA 0.614 5.434 4.660 0.268 0.000 0.346 133 W C -0.517 176.025 176.519 0.038 0.000 1.071 133 W CA -0.581 56.806 57.345 0.070 0.000 1.206 133 W CB 2.222 31.729 29.460 0.078 0.000 1.413 133 W HN 0.582 nan 8.180 nan 0.000 0.542 134 T N 2.492 117.231 114.554 0.308 0.000 2.809 134 T HA 0.602 5.118 4.350 0.278 0.000 0.296 134 T C -0.316 174.461 174.700 0.128 0.000 1.015 134 T CA -0.435 61.770 62.100 0.174 0.000 0.954 134 T CB 0.581 69.529 68.868 0.132 0.000 0.950 134 T HN 0.476 nan 8.240 nan 0.000 0.450 135 A N 2.248 125.090 122.820 0.037 0.000 2.290 135 A HA 0.743 5.230 4.320 0.278 0.000 0.310 135 A C 1.334 178.878 177.584 -0.066 0.000 1.202 135 A CA -0.551 51.428 52.037 -0.096 0.000 0.837 135 A CB 0.500 19.397 19.000 -0.172 0.000 1.139 135 A HN 0.940 nan 8.150 nan 0.000 0.509 136 A N 2.073 124.842 122.820 -0.084 0.000 2.067 136 A HA 0.334 4.821 4.320 0.278 0.000 0.217 136 A C 0.615 178.203 177.584 0.007 0.000 1.156 136 A CA 1.652 53.688 52.037 -0.003 0.000 0.683 136 A CB -0.361 18.669 19.000 0.052 0.000 0.808 136 A HN 0.979 nan 8.150 nan 0.000 0.455 137 D N -4.996 115.384 120.400 -0.035 0.000 2.779 137 D HA 0.204 5.011 4.640 0.278 0.000 0.331 137 D C 0.568 176.822 176.300 -0.076 0.000 1.331 137 D CA 0.283 54.282 54.000 -0.002 0.000 0.866 137 D CB -0.213 40.654 40.800 0.112 0.000 1.409 137 D HN -0.043 nan 8.370 nan 0.000 0.486 138 T N -3.090 111.423 114.554 -0.068 0.000 2.962 138 T HA 0.084 4.601 4.350 0.278 0.000 0.270 138 T C 1.837 176.399 174.700 -0.231 0.000 1.088 138 T CA 1.257 63.278 62.100 -0.132 0.000 1.127 138 T CB -0.556 68.248 68.868 -0.106 0.000 0.883 138 T HN 0.580 nan 8.240 nan 0.000 0.493 139 A N 2.034 124.706 122.820 -0.247 0.000 1.855 139 A HA 0.400 4.887 4.320 0.278 0.000 0.215 139 A C 2.817 180.203 177.584 -0.329 0.000 1.191 139 A CA 1.598 53.405 52.037 -0.384 0.000 0.613 139 A CB -1.409 17.272 19.000 -0.532 0.000 0.829 139 A HN 0.709 nan 8.150 nan 0.000 0.442 140 A N -0.737 121.853 122.820 -0.384 0.000 2.070 140 A HA -0.181 4.306 4.320 0.278 0.000 0.220 140 A C 2.036 179.322 177.584 -0.496 0.000 1.159 140 A CA 1.567 53.146 52.037 -0.764 0.000 0.656 140 A CB -0.535 17.828 19.000 -1.062 0.000 0.800 140 A HN 0.680 nan 8.150 nan 0.000 0.453 141 Q N -0.512 119.082 119.800 -0.343 0.000 2.170 141 Q HA -0.135 4.371 4.340 0.278 0.000 0.203 141 Q C 1.838 177.662 176.000 -0.294 0.000 0.976 141 Q CA 1.189 56.831 55.803 -0.269 0.000 0.858 141 Q CB -0.266 28.358 28.738 -0.191 0.000 0.907 141 Q HN 0.616 nan 8.270 nan 0.000 0.433 142 I N 0.456 120.812 120.570 -0.357 0.000 2.179 142 I HA -0.234 4.102 4.170 0.278 0.000 0.242 142 I C 2.131 178.057 176.117 -0.320 0.000 1.088 142 I CA 1.546 62.627 61.300 -0.366 0.000 1.357 142 I CB -1.530 36.104 38.000 -0.610 0.000 1.051 142 I HN 0.203 nan 8.210 nan 0.000 0.409 143 T N 0.508 114.844 114.554 -0.364 0.000 2.720 143 T HA -0.262 4.254 4.350 0.278 0.000 0.268 143 T C 1.873 176.115 174.700 -0.763 0.000 1.037 143 T CA 1.690 63.444 62.100 -0.576 0.000 1.144 143 T CB -0.270 68.205 68.868 -0.656 0.000 0.864 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 Q N 0.718 120.154 119.800 -0.606 0.000 2.096 144 Q HA -0.153 4.354 4.340 0.278 0.000 0.204 144 Q C 2.411 178.248 176.000 -0.272 0.000 0.982 144 Q CA 1.412 56.910 55.803 -0.509 0.000 0.850 144 Q CB -0.030 28.526 28.738 -0.303 0.000 0.901 144 Q HN 0.452 nan 8.270 nan 0.000 0.422 145 R N 0.262 120.643 120.500 -0.197 0.000 2.081 145 R HA -0.130 4.377 4.340 0.278 0.000 0.235 145 R C 2.425 178.695 176.300 -0.050 0.000 1.131 145 R CA 1.635 57.678 56.100 -0.095 0.000 0.960 145 R CB -0.216 30.026 30.300 -0.095 0.000 0.856 145 R HN 0.188 nan 8.270 nan 0.000 0.436 146 K N -0.123 120.231 120.400 -0.077 0.000 2.057 146 K HA -0.172 4.314 4.320 0.278 0.000 0.207 146 K C 1.438 178.157 176.600 0.199 0.000 1.049 146 K CA 1.358 57.670 56.287 0.042 0.000 0.931 146 K CB 0.003 32.527 32.500 0.041 0.000 0.714 146 K HN 0.158 nan 8.250 nan 0.000 0.440 147 W N 1.661 122.852 121.300 -0.182 0.000 2.476 147 W HA 0.046 4.850 4.660 0.240 0.000 0.281 147 W C 1.771 178.264 176.519 -0.043 0.000 1.230 147 W CA 0.379 57.607 57.345 -0.194 0.000 1.287 147 W CB -0.487 28.670 29.460 -0.504 0.000 1.108 147 W HN 0.242 nan 8.180 nan 0.000 0.567 148 E N 0.186 120.497 120.200 0.186 0.000 2.051 148 E HA -0.148 4.368 4.350 0.278 0.000 0.192 148 E C 2.351 179.030 176.600 0.131 0.000 0.991 148 E CA 1.561 58.082 56.400 0.201 0.000 0.799 148 E CB -0.431 29.361 29.700 0.154 0.000 0.748 148 E HN 0.095 nan 8.360 nan 0.000 0.449 149 A N 1.204 124.079 122.820 0.091 0.000 1.940 149 A HA -0.102 4.385 4.320 0.278 0.000 0.219 149 A C 2.233 179.853 177.584 0.059 0.000 1.176 149 A CA 1.694 53.768 52.037 0.062 0.000 0.631 149 A CB -0.406 18.621 19.000 0.044 0.000 0.814 149 A HN 0.277 nan 8.150 nan 0.000 0.446 150 A N -1.826 121.037 122.820 0.072 0.000 2.275 150 A HA 0.326 4.812 4.320 0.278 0.000 0.212 150 A C 1.046 178.649 177.584 0.031 0.000 1.201 150 A CA 0.286 52.345 52.037 0.037 0.000 0.843 150 A CB -0.266 18.744 19.000 0.016 0.000 0.873 150 A HN 0.444 nan 8.150 nan 0.000 0.492 151 R N -1.333 119.212 120.500 0.075 0.000 3.416 151 R HA -0.165 4.341 4.340 0.278 0.000 0.263 151 R C 0.745 177.080 176.300 0.058 0.000 1.053 151 R CA 0.496 56.643 56.100 0.079 0.000 0.705 151 R CB -2.426 27.899 30.300 0.041 0.000 1.124 151 R HN 0.353 nan 8.270 nan 0.000 0.444 152 V N -0.224 119.738 119.914 0.080 0.000 2.332 152 V HA -0.332 3.955 4.120 0.278 0.000 0.248 152 V C 2.649 178.790 176.094 0.079 0.000 1.055 152 V CA 2.420 64.716 62.300 -0.006 0.000 1.038 152 V CB -0.489 31.223 31.823 -0.186 0.000 0.651 152 V HN 0.695 nan 8.190 nan 0.000 0.450 153 A N -0.217 122.744 122.820 0.235 0.000 1.940 153 A HA -0.261 4.225 4.320 0.278 0.000 0.219 153 A C 2.106 179.654 177.584 -0.060 0.000 1.176 153 A CA 2.046 54.077 52.037 -0.010 0.000 0.631 153 A CB -0.492 18.399 19.000 -0.183 0.000 0.814 153 A HN 0.574 nan 8.150 nan 0.000 0.446 154 E N -0.178 120.014 120.200 -0.014 0.000 2.110 154 E HA -0.171 4.346 4.350 0.278 0.000 0.193 154 E C 2.305 178.888 176.600 -0.029 0.000 0.988 154 E CA 1.327 57.713 56.400 -0.024 0.000 0.804 154 E CB -0.133 29.563 29.700 -0.006 0.000 0.745 154 E HN 0.564 nan 8.360 nan 0.000 0.458 155 Q N -0.037 119.738 119.800 -0.041 0.000 2.079 155 Q HA -0.084 4.423 4.340 0.278 0.000 0.200 155 Q C 2.399 178.372 176.000 -0.045 0.000 0.974 155 Q CA 0.968 56.739 55.803 -0.054 0.000 0.840 155 Q CB -0.255 28.424 28.738 -0.098 0.000 0.898 155 Q HN 0.360 nan 8.270 nan 0.000 0.430 156 L N 0.289 121.463 121.223 -0.083 0.000 2.056 156 L HA -0.156 4.350 4.340 0.278 0.000 0.207 156 L C 2.775 179.658 176.870 0.022 0.000 1.078 156 L CA 1.156 55.958 54.840 -0.063 0.000 0.749 156 L CB -0.398 41.563 42.059 -0.164 0.000 0.901 156 L HN 0.182 nan 8.230 nan 0.000 0.433 157 R N 0.314 120.797 120.500 -0.027 0.000 2.091 157 R HA -0.224 4.283 4.340 0.278 0.000 0.238 157 R C 2.258 178.564 176.300 0.010 0.000 1.136 157 R CA 1.663 57.751 56.100 -0.020 0.000 0.959 157 R CB -0.272 30.000 30.300 -0.047 0.000 0.856 157 R HN 0.355 nan 8.270 nan 0.000 0.437 158 A N -0.047 122.785 122.820 0.021 0.000 1.898 158 A HA -0.208 4.278 4.320 0.278 0.000 0.216 158 A C 2.015 179.639 177.584 0.065 0.000 1.181 158 A CA 1.315 53.371 52.037 0.032 0.000 0.620 158 A CB -0.844 18.174 19.000 0.030 0.000 0.819 158 A HN 0.644 nan 8.150 nan 0.000 0.442 159 Y N 0.491 120.785 120.300 -0.010 0.000 2.163 159 Y HA -0.121 4.600 4.550 0.286 0.000 0.288 159 Y C 1.903 177.844 175.900 0.069 0.000 1.136 159 Y CA 1.869 59.981 58.100 0.020 0.000 1.147 159 Y CB -0.343 38.102 38.460 -0.025 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.509 160 L N 0.040 121.260 121.223 -0.005 0.000 2.093 160 L HA -0.166 4.341 4.340 0.278 0.000 0.208 160 L C 2.273 179.095 176.870 -0.079 0.000 1.085 160 L CA 1.632 56.444 54.840 -0.048 0.000 0.755 160 L CB -0.476 41.646 42.059 0.106 0.000 0.904 160 L HN 0.259 nan 8.230 nan 0.000 0.435 161 E N -0.414 119.756 120.200 -0.049 0.000 2.285 161 E HA -0.055 4.461 4.350 0.278 0.000 0.194 161 E C 1.720 178.291 176.600 -0.048 0.000 0.997 161 E CA 0.682 57.058 56.400 -0.040 0.000 0.845 161 E CB 0.131 29.816 29.700 -0.026 0.000 0.782 161 E HN 0.559 nan 8.360 nan 0.000 0.491 162 G N 0.896 109.656 108.800 -0.067 0.000 2.529 162 G HA2 -0.067 4.059 3.960 0.278 0.000 0.220 162 G HA3 -0.067 4.059 3.960 0.278 0.000 0.220 162 G C 1.090 175.963 174.900 -0.044 0.000 1.976 162 G CA -0.201 44.876 45.100 -0.039 0.000 0.789 162 G HN -0.003 nan 8.290 nan 0.000 0.695 163 E N -0.445 119.736 120.200 -0.032 0.000 2.097 163 E HA -0.192 4.325 4.350 0.278 0.000 0.196 163 E C 2.458 179.077 176.600 0.032 0.000 1.000 163 E CA 1.193 57.667 56.400 0.123 0.000 0.804 163 E CB -0.256 29.567 29.700 0.206 0.000 0.740 163 E HN 0.333 nan 8.360 nan 0.000 0.454 164 c N 0.319 118.681 118.600 -0.397 0.000 2.432 164 c HA -0.110 4.627 4.570 0.278 0.000 0.277 164 c C 2.717 176.816 174.090 0.016 0.000 1.249 164 c CA 0.699 56.900 56.329 -0.213 0.000 1.725 164 c CB -0.751 41.568 42.510 -0.319 0.000 2.028 164 c HN 0.199 nan 8.230 nan 0.000 0.477 165 V N 0.597 120.495 119.914 -0.027 0.000 2.358 165 V HA -0.161 4.126 4.120 0.278 0.000 0.246 165 V C 2.378 178.455 176.094 -0.028 0.000 1.047 165 V CA 2.353 64.650 62.300 -0.005 0.000 1.035 165 V CB -0.730 31.082 31.823 -0.019 0.000 0.658 165 V HN 0.594 nan 8.190 nan 0.000 0.452 166 E N -1.084 119.092 120.200 -0.040 0.000 2.072 166 E HA -0.231 4.286 4.350 0.278 0.000 0.191 166 E C 2.033 178.476 176.600 -0.261 0.000 0.985 166 E CA 1.705 58.021 56.400 -0.141 0.000 0.801 166 E CB -0.214 29.399 29.700 -0.144 0.000 0.750 166 E HN 0.696 nan 8.360 nan 0.000 0.452 167 W N 0.661 121.844 121.300 -0.195 0.000 2.388 167 W HA -0.078 4.753 4.660 0.285 0.000 0.294 167 W C 2.129 178.256 176.519 -0.653 0.000 1.212 167 W CA 0.212 57.310 57.345 -0.412 0.000 1.271 167 W CB -0.509 28.805 29.460 -0.244 0.000 1.126 167 W HN 0.118 nan 8.180 nan 0.000 0.535 168 L N 1.194 122.360 121.223 -0.095 0.000 2.042 168 L HA -0.169 4.338 4.340 0.278 0.000 0.210 168 L C 2.283 179.067 176.870 -0.143 0.000 1.076 168 L CA 1.906 56.715 54.840 -0.051 0.000 0.749 168 L CB -0.865 41.232 42.059 0.063 0.000 0.893 168 L HN -0.055 nan 8.230 nan 0.000 0.432 169 R N -0.837 119.573 120.500 -0.150 0.000 2.091 169 R HA -0.189 4.317 4.340 0.278 0.000 0.238 169 R C 2.467 178.644 176.300 -0.206 0.000 1.136 169 R CA 1.716 57.724 56.100 -0.153 0.000 0.959 169 R CB -0.449 29.773 30.300 -0.130 0.000 0.856 169 R HN 0.409 nan 8.270 nan 0.000 0.437 170 R N 0.073 120.394 120.500 -0.297 0.000 2.083 170 R HA -0.193 4.313 4.340 0.278 0.000 0.237 170 R C 1.841 178.050 176.300 -0.151 0.000 1.137 170 R CA 1.716 57.644 56.100 -0.288 0.000 0.951 170 R CB -0.279 29.744 30.300 -0.461 0.000 0.851 170 R HN 0.196 nan 8.270 nan 0.000 0.434 171 Y N 0.896 121.117 120.300 -0.131 0.000 2.181 171 Y HA -0.154 4.561 4.550 0.275 0.000 0.288 171 Y C 2.191 177.739 175.900 -0.587 0.000 1.146 171 Y CA 0.822 58.733 58.100 -0.314 0.000 1.164 171 Y CB -0.692 37.561 38.460 -0.346 0.000 0.982 171 Y HN 0.071 nan 8.280 nan 0.000 0.515 172 L N -0.429 120.604 121.223 -0.317 0.000 2.093 172 L HA -0.190 4.316 4.340 0.278 0.000 0.208 172 L C 2.491 179.178 176.870 -0.305 0.000 1.085 172 L CA 1.623 56.221 54.840 -0.403 0.000 0.755 172 L CB -0.373 41.474 42.059 -0.354 0.000 0.904 172 L HN 0.126 nan 8.230 nan 0.000 0.435 173 E N 0.639 120.714 120.200 -0.208 0.000 2.028 173 E HA -0.189 4.328 4.350 0.278 0.000 0.191 173 E C 1.916 178.441 176.600 -0.125 0.000 0.988 173 E CA 1.449 57.764 56.400 -0.142 0.000 0.799 173 E CB -0.072 29.563 29.700 -0.108 0.000 0.755 173 E HN 0.285 nan 8.360 nan 0.000 0.447 174 N N -0.150 118.490 118.700 -0.099 0.000 2.223 174 N HA -0.069 4.837 4.740 0.278 0.000 0.185 174 N C 1.305 176.787 175.510 -0.048 0.000 1.016 174 N CA 1.437 54.482 53.050 -0.008 0.000 0.863 174 N CB -0.470 38.092 38.487 0.126 0.000 0.983 174 N HN 0.289 nan 8.380 nan 0.000 0.429 175 G N 0.870 109.463 108.800 -0.345 0.000 3.448 175 G HA2 -0.015 4.111 3.960 0.278 0.000 0.261 175 G HA3 -0.015 4.111 3.960 0.278 0.000 0.261 175 G C 1.209 175.889 174.900 -0.366 0.000 1.173 175 G CA -0.236 44.512 45.100 -0.588 0.000 0.835 175 G HN 0.390 nan 8.290 nan 0.000 0.534 176 K N 0.580 120.852 120.400 -0.214 0.000 2.211 176 K HA -0.123 4.364 4.320 0.278 0.000 0.204 176 K C 1.742 178.291 176.600 -0.084 0.000 1.047 176 K CA 1.428 57.626 56.287 -0.148 0.000 0.935 176 K CB -0.151 32.291 32.500 -0.096 0.000 0.728 176 K HN 0.385 nan 8.250 nan 0.000 0.452 177 E N 1.306 121.475 120.200 -0.052 0.000 2.153 177 E HA -0.189 4.328 4.350 0.278 0.000 0.194 177 E C 1.356 177.947 176.600 -0.016 0.000 0.988 177 E CA 1.986 58.378 56.400 -0.014 0.000 0.811 177 E CB 0.084 29.792 29.700 0.014 0.000 0.746 177 E HN 0.651 nan 8.360 nan 0.000 0.466 178 T N -2.016 112.513 114.554 -0.041 0.000 3.085 178 T HA 0.127 4.644 4.350 0.278 0.000 0.241 178 T C 2.053 176.697 174.700 -0.093 0.000 0.988 178 T CA -0.043 62.020 62.100 -0.061 0.000 1.117 178 T CB -0.493 68.364 68.868 -0.018 0.000 0.978 178 T HN 0.076 nan 8.240 nan 0.000 0.454 179 L N 0.884 122.020 121.223 -0.145 0.000 2.131 179 L HA 0.053 4.560 4.340 0.278 0.000 0.210 179 L C 2.229 179.096 176.870 -0.005 0.000 1.092 179 L CA 1.257 56.025 54.840 -0.121 0.000 0.759 179 L CB -0.562 41.272 42.059 -0.376 0.000 0.903 179 L HN 0.350 nan 8.230 nan 0.000 0.435 180 Q N -0.123 119.658 119.800 -0.032 0.000 2.211 180 Q HA 0.168 4.674 4.340 0.278 0.000 0.231 180 Q C 0.056 176.114 176.000 0.097 0.000 0.865 180 Q CA -0.087 55.752 55.803 0.060 0.000 0.997 180 Q CB 0.595 29.336 28.738 0.005 0.000 1.101 180 Q HN 0.231 nan 8.270 nan 0.000 0.468 181 R N 0.806 121.377 120.500 0.118 0.000 2.439 181 R HA 0.585 5.091 4.340 0.278 0.000 0.310 181 R C -1.409 175.038 176.300 0.247 0.000 0.955 181 R CA -0.274 55.908 56.100 0.136 0.000 0.853 181 R CB 1.284 31.631 30.300 0.080 0.000 1.171 181 R HN 0.094 nan 8.270 nan 0.000 0.449 182 A N 4.081 127.055 122.820 0.256 0.000 2.274 182 A HA 0.309 4.795 4.320 0.278 0.000 0.309 182 A C -0.913 176.860 177.584 0.316 0.000 1.226 182 A CA -0.660 51.591 52.037 0.357 0.000 0.853 182 A CB 0.674 19.848 19.000 0.290 0.000 1.146 182 A HN 0.715 nan 8.150 nan 0.000 0.518 183 D N 4.736 125.355 120.400 0.366 0.000 2.274 183 D HA 0.372 5.179 4.640 0.278 0.000 0.239 183 D C -2.412 173.983 176.300 0.157 0.000 1.104 183 D CA -1.013 53.130 54.000 0.237 0.000 0.840 183 D CB 1.558 42.489 40.800 0.219 0.000 1.100 183 D HN 0.320 nan 8.370 nan 0.000 0.477 184 P HA 0.166 nan 4.420 nan 0.000 0.272 184 P C -2.599 174.682 177.300 -0.032 0.000 1.230 184 P CA -1.352 61.736 63.100 -0.020 0.000 0.788 184 P CB -0.025 31.712 31.700 0.061 0.000 0.949 185 P HA 0.124 nan 4.420 nan 0.000 0.271 185 P C -0.400 176.961 177.300 0.102 0.000 1.216 185 P CA 0.139 63.289 63.100 0.084 0.000 0.771 185 P CB 0.503 32.170 31.700 -0.055 0.000 0.864 186 K N 1.817 122.309 120.400 0.153 0.000 2.339 186 K HA 0.342 4.828 4.320 0.278 0.000 0.286 186 K C 0.609 177.332 176.600 0.205 0.000 1.050 186 K CA -0.129 56.240 56.287 0.136 0.000 0.956 186 K CB 0.281 32.842 32.500 0.102 0.000 0.990 186 K HN 0.510 nan 8.250 nan 0.000 0.475 187 T N 0.296 114.965 114.554 0.192 0.000 2.887 187 T HA 0.494 5.011 4.350 0.278 0.000 0.288 187 T C -0.643 174.262 174.700 0.341 0.000 1.021 187 T CA -0.974 61.282 62.100 0.260 0.000 1.000 187 T CB 1.532 70.484 68.868 0.139 0.000 1.034 187 T HN 0.815 nan 8.240 nan 0.000 0.467 188 H N -0.686 118.509 119.070 0.208 0.000 3.003 188 H HA 0.641 5.363 4.556 0.277 0.000 0.327 188 H C -2.200 173.346 175.328 0.363 0.000 1.353 188 H CA -1.061 55.115 56.048 0.214 0.000 1.142 188 H CB 0.981 30.825 29.762 0.135 0.000 1.864 188 H HN 0.581 nan 8.280 nan 0.000 0.529 189 V N 2.147 122.228 119.914 0.278 0.000 2.487 189 V HA 0.472 4.759 4.120 0.278 0.000 0.298 189 V C 0.313 176.656 176.094 0.414 0.000 1.028 189 V CA -0.149 62.358 62.300 0.345 0.000 0.860 189 V CB 1.506 33.608 31.823 0.465 0.000 0.991 189 V HN 1.073 nan 8.190 nan 0.000 0.427 190 T N 0.523 115.250 114.554 0.288 0.000 2.950 190 T HA 0.581 5.097 4.350 0.278 0.000 0.288 190 T C -0.775 173.684 174.700 -0.401 0.000 1.035 190 T CA -0.664 61.487 62.100 0.084 0.000 1.028 190 T CB 2.006 70.996 68.868 0.203 0.000 1.109 190 T HN 0.694 nan 8.240 nan 0.000 0.514 191 H N 0.846 119.308 119.070 -1.014 0.000 2.658 191 H HA 0.307 5.030 4.556 0.278 0.000 0.337 191 H C -1.228 173.493 175.328 -1.013 0.000 1.009 191 H CA -0.566 54.774 56.048 -1.180 0.000 1.231 191 H CB 0.940 29.550 29.762 -1.920 0.000 1.508 191 H HN 0.764 nan 8.280 nan 0.000 0.517 192 H N 5.802 124.615 119.070 -0.429 0.000 2.854 192 H HA 0.221 4.944 4.556 0.278 0.000 0.275 192 H C -2.573 172.602 175.328 -0.255 0.000 1.198 192 H CA -1.801 54.110 56.048 -0.228 0.000 1.489 192 H CB 1.251 30.886 29.762 -0.212 0.000 1.519 192 H HN 0.421 nan 8.280 nan 0.000 0.503 193 P HA -0.013 nan 4.420 nan 0.000 0.261 193 P C 0.830 178.101 177.300 -0.048 0.000 1.173 193 P CA 0.474 63.544 63.100 -0.050 0.000 0.760 193 P CB 1.022 32.737 31.700 0.026 0.000 0.783 194 I N 0.759 121.289 120.570 -0.067 0.000 2.927 194 I HA 0.001 4.337 4.170 0.278 0.000 0.268 194 I C 1.143 177.253 176.117 -0.013 0.000 1.153 194 I CA 0.861 62.134 61.300 -0.044 0.000 1.459 194 I CB 0.100 38.063 38.000 -0.061 0.000 1.149 194 I HN 0.439 nan 8.210 nan 0.000 0.443 195 S N -1.599 114.098 115.700 -0.006 0.000 2.703 195 S HA 0.230 4.867 4.470 0.278 0.000 0.273 195 S C -0.415 174.164 174.600 -0.036 0.000 1.178 195 S CA -0.743 57.467 58.200 0.016 0.000 0.838 195 S CB 1.042 64.303 63.200 0.101 0.000 1.178 195 S HN -0.027 nan 8.310 nan 0.000 0.494 196 D N 0.169 120.493 120.400 -0.127 0.000 2.371 196 D HA 0.056 4.862 4.640 0.278 0.000 0.221 196 D C 0.931 177.034 176.300 -0.329 0.000 0.986 196 D CA 0.915 54.767 54.000 -0.247 0.000 0.899 196 D CB -0.194 40.417 40.800 -0.315 0.000 0.902 196 D HN 0.555 nan 8.370 nan 0.000 0.530 197 H N -0.008 119.053 119.070 -0.015 0.000 2.639 197 H HA 0.179 4.901 4.556 0.278 0.000 0.267 197 H C 0.622 175.929 175.328 -0.035 0.000 0.958 197 H CA 0.443 56.480 56.048 -0.018 0.000 1.221 197 H CB 1.383 31.134 29.762 -0.019 0.000 1.446 197 H HN 0.342 nan 8.280 nan 0.000 0.512 198 E N 0.112 120.339 120.200 0.046 0.000 2.423 198 E HA 0.718 5.234 4.350 0.278 0.000 0.280 198 E C -1.566 174.965 176.600 -0.115 0.000 1.030 198 E CA -1.250 55.123 56.400 -0.044 0.000 0.812 198 E CB 2.320 31.991 29.700 -0.049 0.000 1.313 198 E HN 0.049 nan 8.360 nan 0.000 0.456 199 A N 0.730 123.408 122.820 -0.236 0.000 2.587 199 A HA 0.673 5.159 4.320 0.278 0.000 0.293 199 A C -0.878 176.434 177.584 -0.453 0.000 1.087 199 A CA -0.738 51.070 52.037 -0.381 0.000 0.692 199 A CB 2.030 20.622 19.000 -0.680 0.000 1.291 199 A HN 0.458 nan 8.150 nan 0.000 0.407 200 T N 1.819 116.121 114.554 -0.420 0.000 2.817 200 T HA 0.515 5.032 4.350 0.278 0.000 0.293 200 T C -0.237 174.161 174.700 -0.503 0.000 0.964 200 T CA 0.102 61.969 62.100 -0.389 0.000 1.085 200 T CB 0.069 68.797 68.868 -0.234 0.000 0.921 200 T HN 0.394 nan 8.240 nan 0.000 0.502 201 L N 3.743 124.627 121.223 -0.565 0.000 2.282 201 L HA 0.568 5.075 4.340 0.278 0.000 0.288 201 L C 0.448 177.198 176.870 -0.200 0.000 1.033 201 L CA -0.706 53.851 54.840 -0.472 0.000 0.807 201 L CB 1.252 42.875 42.059 -0.726 0.000 1.209 201 L HN 0.433 nan 8.230 nan 0.000 0.423 202 R N 2.846 123.357 120.500 0.018 0.000 2.393 202 R HA 0.401 4.908 4.340 0.278 0.000 0.315 202 R C -1.268 175.098 176.300 0.111 0.000 0.952 202 R CA -0.430 55.653 56.100 -0.028 0.000 0.842 202 R CB 1.542 31.602 30.300 -0.399 0.000 1.163 202 R HN 0.695 nan 8.270 nan 0.000 0.450 203 c N 6.607 125.339 118.600 0.220 0.000 2.285 203 c HA 0.545 5.282 4.570 0.278 0.000 0.335 203 c C -0.954 173.126 174.090 -0.017 0.000 1.267 203 c CA -0.614 55.756 56.329 0.069 0.000 1.762 203 c CB -0.566 41.792 42.510 -0.252 0.000 2.365 203 c HN 0.884 nan 8.230 nan 0.000 0.527 204 W N 4.300 125.614 121.300 0.023 0.000 2.520 204 W HA 0.621 5.447 4.660 0.277 0.000 0.323 204 W C -0.041 176.585 176.519 0.177 0.000 1.062 204 W CA -0.428 56.996 57.345 0.131 0.000 1.215 204 W CB 1.387 30.868 29.460 0.034 0.000 1.340 204 W HN 0.902 nan 8.180 nan 0.000 0.516 205 A N 4.411 127.523 122.820 0.488 0.000 2.332 205 A HA 0.873 5.360 4.320 0.278 0.000 0.300 205 A C -1.456 176.501 177.584 0.622 0.000 1.153 205 A CA -0.596 51.687 52.037 0.408 0.000 0.764 205 A CB 0.572 19.665 19.000 0.155 0.000 1.174 205 A HN 0.687 nan 8.150 nan 0.000 0.467 206 L N 1.382 122.916 121.223 0.519 0.000 2.388 206 L HA 0.731 5.237 4.340 0.278 0.000 0.264 206 L C 1.093 178.137 176.870 0.290 0.000 0.998 206 L CA -0.210 54.861 54.840 0.386 0.000 0.817 206 L CB 2.232 44.461 42.059 0.283 0.000 1.338 206 L HN 1.288 nan 8.230 nan 0.000 0.414 207 G N 1.690 110.560 108.800 0.116 0.000 2.147 207 G HA2 -0.288 3.839 3.960 0.278 0.000 0.244 207 G HA3 -0.288 3.839 3.960 0.278 0.000 0.244 207 G C -0.285 174.683 174.900 0.113 0.000 1.005 207 G CA 0.450 45.589 45.100 0.066 0.000 0.713 207 G HN 0.557 nan 8.290 nan 0.000 0.515 208 F N -1.094 118.918 119.950 0.104 0.000 2.399 208 F HA 0.862 5.556 4.527 0.277 0.000 0.328 208 F C -0.218 175.774 175.800 0.321 0.000 1.084 208 F CA -2.601 55.423 58.000 0.040 0.000 1.053 208 F CB 1.173 40.008 39.000 -0.275 0.000 1.209 208 F HN 0.181 nan 8.300 nan 0.000 0.502 209 Y N 3.330 123.881 120.300 0.418 0.000 2.482 209 Y HA 0.487 5.203 4.550 0.276 0.000 0.334 209 Y C -2.893 173.326 175.900 0.532 0.000 1.091 209 Y CA -2.385 56.003 58.100 0.481 0.000 1.027 209 Y CB 2.391 41.036 38.460 0.308 0.000 1.306 209 Y HN 0.539 nan 8.280 nan 0.000 0.446 210 P HA 0.188 nan 4.420 nan 0.000 0.286 210 P C -0.132 177.138 177.300 -0.049 0.000 1.293 210 P CA 0.387 63.076 63.100 -0.685 0.000 0.770 210 P CB 0.982 32.330 31.700 -0.587 0.000 1.206 211 A N -0.989 121.578 122.820 -0.421 0.000 2.015 211 A HA -0.100 4.386 4.320 0.278 0.000 0.219 211 A C 1.146 178.713 177.584 -0.027 0.000 1.163 211 A CA 0.996 52.732 52.037 -0.501 0.000 0.646 211 A CB -1.117 17.130 19.000 -1.255 0.000 0.806 211 A HN 0.598 nan 8.150 nan 0.000 0.448 212 E N -0.011 120.120 120.200 -0.115 0.000 2.480 212 E HA 0.383 4.900 4.350 0.278 0.000 0.258 212 E C -0.538 176.009 176.600 -0.088 0.000 0.984 212 E CA 0.473 56.806 56.400 -0.111 0.000 0.930 212 E CB 0.005 29.608 29.700 -0.162 0.000 0.936 212 E HN 0.411 nan 8.360 nan 0.000 0.466 213 I N 2.841 123.357 120.570 -0.089 0.000 2.882 213 I HA 0.309 4.646 4.170 0.278 0.000 0.298 213 I C -1.393 174.658 176.117 -0.110 0.000 1.462 213 I CA -0.385 60.834 61.300 -0.136 0.000 1.000 213 I CB 2.261 40.056 38.000 -0.341 0.000 1.340 213 I HN 0.477 nan 8.210 nan 0.000 0.462 214 T N 6.573 121.064 114.554 -0.104 0.000 2.809 214 T HA 0.581 5.097 4.350 0.278 0.000 0.284 214 T C -0.821 173.834 174.700 -0.074 0.000 0.992 214 T CA -0.403 61.653 62.100 -0.074 0.000 0.957 214 T CB 1.178 70.013 68.868 -0.055 0.000 0.942 214 T HN 0.275 nan 8.240 nan 0.000 0.439 215 L N 3.902 125.086 121.223 -0.065 0.000 2.356 215 L HA 0.709 5.216 4.340 0.278 0.000 0.277 215 L C 0.083 176.926 176.870 -0.046 0.000 0.996 215 L CA -0.665 54.130 54.840 -0.076 0.000 0.822 215 L CB 1.999 44.013 42.059 -0.074 0.000 1.256 215 L HN 0.805 nan 8.230 nan 0.000 0.413 216 T N -1.966 112.556 114.554 -0.054 0.000 2.903 216 T HA 0.535 5.052 4.350 0.278 0.000 0.299 216 T C -1.258 173.436 174.700 -0.010 0.000 1.093 216 T CA -0.747 61.369 62.100 0.027 0.000 1.002 216 T CB 1.474 70.384 68.868 0.069 0.000 1.127 216 T HN 0.361 nan 8.240 nan 0.000 0.488 217 W N 0.959 122.351 121.300 0.153 0.000 2.551 217 W HA 0.596 5.422 4.660 0.277 0.000 0.330 217 W C 0.206 176.846 176.519 0.203 0.000 1.063 217 W CA -0.569 56.895 57.345 0.198 0.000 1.222 217 W CB 1.770 31.340 29.460 0.184 0.000 1.349 217 W HN 0.647 nan 8.180 nan 0.000 0.536 218 Q N 2.288 122.409 119.800 0.535 0.000 2.345 218 Q HA 0.528 5.034 4.340 0.278 0.000 0.268 218 Q C -0.734 175.385 176.000 0.197 0.000 1.054 218 Q CA -1.309 54.681 55.803 0.311 0.000 0.835 218 Q CB 2.876 31.772 28.738 0.264 0.000 1.339 218 Q HN 0.366 nan 8.270 nan 0.000 0.447 219 R N 1.769 122.247 120.500 -0.037 0.000 2.439 219 R HA 0.143 4.650 4.340 0.278 0.000 0.310 219 R C -1.025 175.172 176.300 -0.172 0.000 0.955 219 R CA -0.199 55.685 56.100 -0.360 0.000 0.853 219 R CB 0.669 30.635 30.300 -0.556 0.000 1.171 219 R HN 0.655 nan 8.270 nan 0.000 0.449 220 D N 3.786 124.108 120.400 -0.130 0.000 2.701 220 D HA -0.201 4.606 4.640 0.278 0.000 0.235 220 D C 0.726 177.019 176.300 -0.012 0.000 1.155 220 D CA 1.849 55.820 54.000 -0.049 0.000 0.649 220 D CB -1.005 39.761 40.800 -0.057 0.000 1.050 220 D HN 1.092 nan 8.370 nan 0.000 0.425 221 G N -0.403 108.410 108.800 0.022 0.000 2.184 221 G HA2 -0.352 3.775 3.960 0.278 0.000 0.264 221 G HA3 -0.352 3.775 3.960 0.278 0.000 0.264 221 G C 0.090 174.989 174.900 -0.003 0.000 0.975 221 G CA 0.709 45.822 45.100 0.021 0.000 0.642 221 G HN 0.593 nan 8.290 nan 0.000 0.536 222 E N 1.665 121.863 120.200 -0.002 0.000 2.175 222 E HA 0.465 4.982 4.350 0.278 0.000 0.278 222 E C 0.517 177.132 176.600 0.025 0.000 0.969 222 E CA -0.620 55.779 56.400 -0.001 0.000 0.796 222 E CB 0.669 30.364 29.700 -0.008 0.000 1.104 222 E HN 0.347 nan 8.360 nan 0.000 0.395 223 D N 3.535 123.949 120.400 0.024 0.000 2.378 223 D HA -0.076 4.730 4.640 0.278 0.000 0.238 223 D C -0.367 175.981 176.300 0.080 0.000 1.180 223 D CA 0.045 54.080 54.000 0.059 0.000 0.895 223 D CB 0.862 41.681 40.800 0.033 0.000 1.192 223 D HN 0.386 nan 8.370 nan 0.000 0.438 224 Q N 1.403 121.281 119.800 0.129 0.000 2.158 224 Q HA 0.121 4.628 4.340 0.278 0.000 0.306 224 Q C 0.897 176.969 176.000 0.120 0.000 0.878 224 Q CA -0.223 55.659 55.803 0.132 0.000 1.136 224 Q CB 0.728 29.587 28.738 0.201 0.000 1.253 224 Q HN 0.559 nan 8.270 nan 0.000 0.441 225 T N 0.706 115.313 114.554 0.088 0.000 2.684 225 T HA -0.226 4.290 4.350 0.278 0.000 0.267 225 T C 1.729 176.464 174.700 0.058 0.000 1.036 225 T CA 1.796 63.939 62.100 0.073 0.000 1.148 225 T CB 0.204 69.099 68.868 0.045 0.000 0.863 225 T HN 0.253 nan 8.240 nan 0.000 0.436 226 Q N 0.885 120.712 119.800 0.046 0.000 2.170 226 Q HA -0.100 4.407 4.340 0.278 0.000 0.203 226 Q C 1.308 177.328 176.000 0.034 0.000 0.976 226 Q CA 1.307 57.129 55.803 0.033 0.000 0.858 226 Q CB -0.014 28.739 28.738 0.025 0.000 0.907 226 Q HN 0.453 nan 8.270 nan 0.000 0.433 227 D N -0.832 119.595 120.400 0.046 0.000 2.363 227 D HA 0.068 4.874 4.640 0.278 0.000 0.214 227 D C -0.470 175.853 176.300 0.039 0.000 1.093 227 D CA 0.191 54.211 54.000 0.034 0.000 0.837 227 D CB 0.568 41.389 40.800 0.034 0.000 0.948 227 D HN 0.066 nan 8.370 nan 0.000 0.507 228 T N 0.998 115.597 114.554 0.074 0.000 2.799 228 T HA 0.147 4.663 4.350 0.278 0.000 0.286 228 T C 0.072 174.827 174.700 0.091 0.000 0.973 228 T CA -0.428 61.741 62.100 0.115 0.000 1.035 228 T CB 2.304 71.290 68.868 0.197 0.000 0.932 228 T HN -0.046 nan 8.240 nan 0.000 0.469 229 E N 3.039 123.306 120.200 0.112 0.000 2.152 229 E HA 0.335 4.852 4.350 0.278 0.000 0.285 229 E C -1.216 175.430 176.600 0.076 0.000 1.043 229 E CA -0.636 55.824 56.400 0.100 0.000 0.839 229 E CB 0.447 30.249 29.700 0.171 0.000 1.069 229 E HN 0.295 nan 8.360 nan 0.000 0.399 230 L N 6.820 128.012 121.223 -0.052 0.000 2.316 230 L HA 0.271 4.778 4.340 0.278 0.000 0.280 230 L C -0.681 176.000 176.870 -0.314 0.000 1.006 230 L CA -0.830 53.925 54.840 -0.142 0.000 0.836 230 L CB 1.429 43.454 42.059 -0.057 0.000 1.221 230 L HN 0.381 nan 8.230 nan 0.000 0.418 231 V N 1.771 121.307 119.914 -0.630 0.000 2.881 231 V HA 0.427 4.713 4.120 0.278 0.000 0.303 231 V C 0.421 176.310 176.094 -0.341 0.000 1.070 231 V CA -0.793 61.137 62.300 -0.618 0.000 1.074 231 V CB 0.619 31.820 31.823 -1.036 0.000 1.012 231 V HN 0.774 nan 8.190 nan 0.000 0.482 232 E N 1.837 121.901 120.200 -0.227 0.000 2.452 232 E HA 0.065 4.582 4.350 0.278 0.000 0.261 232 E C 0.225 176.773 176.600 -0.086 0.000 0.987 232 E CA 0.191 56.515 56.400 -0.126 0.000 0.926 232 E CB 0.366 30.012 29.700 -0.090 0.000 0.934 232 E HN 0.845 nan 8.360 nan 0.000 0.452 233 T N 4.098 118.637 114.554 -0.024 0.000 2.908 233 T HA 0.060 4.577 4.350 0.278 0.000 0.301 233 T C 0.493 175.249 174.700 0.094 0.000 1.019 233 T CA 0.324 62.465 62.100 0.068 0.000 1.152 233 T CB 0.106 69.017 68.868 0.073 0.000 0.966 233 T HN 0.410 nan 8.240 nan 0.000 0.540 234 R N 3.075 123.672 120.500 0.161 0.000 2.744 234 R HA 0.575 5.081 4.340 0.278 0.000 0.279 234 R C -3.287 173.130 176.300 0.196 0.000 0.977 234 R CA -2.479 53.714 56.100 0.154 0.000 0.906 234 R CB 1.498 31.845 30.300 0.079 0.000 1.197 234 R HN 0.271 nan 8.270 nan 0.000 0.463 235 P HA 0.096 nan 4.420 nan 0.000 0.280 235 P C -0.053 177.163 177.300 -0.141 0.000 1.244 235 P CA -0.193 62.824 63.100 -0.139 0.000 0.784 235 P CB 1.701 33.345 31.700 -0.094 0.000 0.913 236 A N 3.131 125.809 122.820 -0.237 0.000 2.067 236 A HA 0.296 4.782 4.320 0.278 0.000 0.217 236 A C 1.667 179.185 177.584 -0.110 0.000 1.156 236 A CA 1.320 53.279 52.037 -0.129 0.000 0.683 236 A CB -1.202 17.719 19.000 -0.132 0.000 0.808 236 A HN 0.695 nan 8.150 nan 0.000 0.455 237 G N -0.077 108.633 108.800 -0.150 0.000 2.179 237 G HA2 -0.238 3.889 3.960 0.278 0.000 0.220 237 G HA3 -0.238 3.889 3.960 0.278 0.000 0.220 237 G C 0.139 174.980 174.900 -0.100 0.000 0.990 237 G CA 0.719 45.757 45.100 -0.104 0.000 0.646 237 G HN 0.884 nan 8.290 nan 0.000 0.517 238 D N -0.535 119.793 120.400 -0.121 0.000 2.623 238 D HA 0.344 5.150 4.640 0.278 0.000 0.252 238 D C 1.180 177.415 176.300 -0.108 0.000 1.294 238 D CA 0.356 54.300 54.000 -0.094 0.000 0.824 238 D CB -0.216 40.540 40.800 -0.072 0.000 1.070 238 D HN 1.108 nan 8.370 nan 0.000 0.487 239 R N -1.343 119.068 120.500 -0.149 0.000 2.998 239 R HA -0.216 4.290 4.340 0.278 0.000 0.389 239 R C -0.436 175.740 176.300 -0.207 0.000 0.394 239 R CA 1.551 57.577 56.100 -0.124 0.000 1.436 239 R CB -2.774 27.473 30.300 -0.089 0.000 1.864 239 R HN 0.310 nan 8.270 nan 0.000 0.282 240 T N -1.267 113.126 114.554 -0.267 0.000 2.862 240 T HA 0.708 5.225 4.350 0.278 0.000 0.276 240 T C 0.060 174.318 174.700 -0.737 0.000 0.974 240 T CA -0.405 61.522 62.100 -0.287 0.000 0.966 240 T CB 0.948 69.745 68.868 -0.118 0.000 1.072 240 T HN 0.196 nan 8.240 nan 0.000 0.538 241 F N -0.438 119.243 119.950 -0.448 0.000 2.631 241 F HA 0.598 5.291 4.527 0.275 0.000 0.328 241 F C 0.379 175.652 175.800 -0.878 0.000 1.067 241 F CA -1.021 56.599 58.000 -0.634 0.000 0.969 241 F CB 2.325 40.903 39.000 -0.704 0.000 1.332 241 F HN 0.570 nan 8.300 nan 0.000 0.490 242 Q N 0.959 120.660 119.800 -0.165 0.000 2.423 242 Q HA 0.639 5.145 4.340 0.278 0.000 0.278 242 Q C -1.427 174.802 176.000 0.383 0.000 1.097 242 Q CA -1.276 54.639 55.803 0.188 0.000 0.809 242 Q CB 3.763 32.644 28.738 0.238 0.000 1.391 242 Q HN 0.515 nan 8.270 nan 0.000 0.428 243 K N 1.421 122.118 120.400 0.494 0.000 2.568 243 K HA 0.506 4.993 4.320 0.278 0.000 0.273 243 K C -1.955 174.782 176.600 0.228 0.000 0.951 243 K CA -0.620 55.814 56.287 0.245 0.000 0.854 243 K CB 1.990 34.636 32.500 0.244 0.000 1.424 243 K HN 0.753 nan 8.250 nan 0.000 0.427 244 W N 0.773 122.046 121.300 -0.045 0.000 3.083 244 W HA 0.820 5.648 4.660 0.280 0.000 0.333 244 W C -1.925 174.507 176.519 -0.144 0.000 1.217 244 W CA -1.106 56.106 57.345 -0.221 0.000 1.170 244 W CB 1.336 30.379 29.460 -0.694 0.000 1.437 244 W HN 0.673 nan 8.180 nan 0.000 0.557 245 A N 1.392 124.435 122.820 0.371 0.000 2.374 245 A HA 0.869 5.355 4.320 0.278 0.000 0.305 245 A C -1.368 176.582 177.584 0.608 0.000 1.053 245 A CA -0.533 51.744 52.037 0.401 0.000 0.726 245 A CB 1.294 20.430 19.000 0.226 0.000 1.229 245 A HN 1.297 nan 8.150 nan 0.000 0.431 246 A N 1.320 124.443 122.820 0.504 0.000 2.414 246 A HA 0.843 5.329 4.320 0.278 0.000 0.306 246 A C -0.483 177.073 177.584 -0.047 0.000 1.054 246 A CA -0.227 51.931 52.037 0.201 0.000 0.724 246 A CB 1.457 20.481 19.000 0.039 0.000 1.267 246 A HN 2.180 nan 8.150 nan 0.000 0.418 247 V N -0.350 119.306 119.914 -0.431 0.000 2.876 247 V HA 0.815 5.101 4.120 0.278 0.000 0.312 247 V C -0.497 175.305 176.094 -0.487 0.000 1.085 247 V CA -0.871 61.147 62.300 -0.468 0.000 0.945 247 V CB 1.344 32.763 31.823 -0.673 0.000 1.017 247 V HN 0.670 nan 8.190 nan 0.000 0.428 248 V N 4.321 124.035 119.914 -0.334 0.000 2.432 248 V HA 0.627 4.914 4.120 0.278 0.000 0.275 248 V C 0.246 176.133 176.094 -0.344 0.000 1.043 248 V CA -0.021 62.093 62.300 -0.311 0.000 0.925 248 V CB 1.324 33.037 31.823 -0.182 0.000 0.985 248 V HN 1.110 nan 8.190 nan 0.000 0.466 249 V N 4.038 123.705 119.914 -0.413 0.000 2.735 249 V HA 0.750 5.036 4.120 0.278 0.000 0.310 249 V C -2.826 173.152 176.094 -0.194 0.000 1.061 249 V CA -2.878 59.177 62.300 -0.408 0.000 0.913 249 V CB 2.004 33.347 31.823 -0.800 0.000 1.005 249 V HN 0.659 nan 8.190 nan 0.000 0.428 250 P HA 0.252 nan 4.420 nan 0.000 0.271 250 P C -0.060 177.242 177.300 0.003 0.000 1.216 250 P CA 0.254 63.352 63.100 -0.004 0.000 0.776 250 P CB 0.508 32.234 31.700 0.044 0.000 0.881 251 S N 1.958 117.667 115.700 0.016 0.000 2.552 251 S HA 0.298 4.935 4.470 0.278 0.000 0.289 251 S C 1.621 176.255 174.600 0.057 0.000 1.304 251 S CA 1.089 59.309 58.200 0.033 0.000 1.063 251 S CB -0.570 62.642 63.200 0.021 0.000 0.848 251 S HN 0.924 nan 8.310 nan 0.000 0.499 252 G N 2.685 111.534 108.800 0.082 0.000 2.199 252 G HA2 -0.244 3.883 3.960 0.278 0.000 0.254 252 G HA3 -0.244 3.883 3.960 0.278 0.000 0.254 252 G C 0.299 175.267 174.900 0.114 0.000 0.982 252 G CA 0.264 45.419 45.100 0.092 0.000 0.632 252 G HN 0.701 nan 8.290 nan 0.000 0.529 253 E N 0.059 120.335 120.200 0.127 0.000 2.465 253 E HA 0.232 4.748 4.350 0.278 0.000 0.195 253 E C 1.553 178.320 176.600 0.279 0.000 1.028 253 E CA 0.077 56.588 56.400 0.184 0.000 0.899 253 E CB 0.184 30.006 29.700 0.203 0.000 1.032 253 E HN 0.557 nan 8.360 nan 0.000 0.468 254 E N 0.867 121.204 120.200 0.228 0.000 2.153 254 E HA -0.170 4.346 4.350 0.278 0.000 0.194 254 E C 1.637 178.461 176.600 0.374 0.000 0.988 254 E CA 0.890 57.449 56.400 0.265 0.000 0.811 254 E CB 0.112 30.013 29.700 0.335 0.000 0.746 254 E HN 0.078 nan 8.360 nan 0.000 0.466 255 Q N -0.076 119.898 119.800 0.291 0.000 2.482 255 Q HA 0.037 4.544 4.340 0.278 0.000 0.209 255 Q C 1.443 177.565 176.000 0.203 0.000 0.961 255 Q CA 0.503 56.448 55.803 0.236 0.000 0.945 255 Q CB 0.143 28.975 28.738 0.158 0.000 1.012 255 Q HN 0.282 nan 8.270 nan 0.000 0.515 256 R N -0.893 119.731 120.500 0.207 0.000 2.236 256 R HA -0.007 4.499 4.340 0.278 0.000 0.208 256 R C -0.062 176.238 176.300 0.000 0.000 1.036 256 R CA 0.410 56.542 56.100 0.053 0.000 1.001 256 R CB 0.277 30.527 30.300 -0.085 0.000 0.896 256 R HN 0.124 nan 8.270 nan 0.000 0.464 257 Y N 0.368 120.774 120.300 0.176 0.000 2.330 257 Y HA 0.201 4.918 4.550 0.277 0.000 0.336 257 Y C 0.389 176.545 175.900 0.427 0.000 1.036 257 Y CA -0.665 57.601 58.100 0.277 0.000 1.125 257 Y CB 1.812 40.344 38.460 0.121 0.000 1.194 257 Y HN -0.120 nan 8.280 nan 0.000 0.469 258 T N -0.495 114.389 114.554 0.550 0.000 2.876 258 T HA 0.467 4.984 4.350 0.278 0.000 0.289 258 T C -0.881 173.766 174.700 -0.088 0.000 1.014 258 T CA -0.859 61.373 62.100 0.219 0.000 0.986 258 T CB 1.161 70.047 68.868 0.031 0.000 1.021 258 T HN 0.748 nan 8.240 nan 0.000 0.458 259 c N 4.205 122.437 118.600 -0.614 0.000 2.341 259 c HA 0.612 5.348 4.570 0.278 0.000 0.338 259 c C -0.408 173.217 174.090 -0.775 0.000 1.257 259 c CA -0.362 55.397 56.329 -0.950 0.000 1.883 259 c CB -0.684 41.086 42.510 -1.233 0.000 2.334 259 c HN 0.992 nan 8.230 nan 0.000 0.524 260 H N 4.067 122.983 119.070 -0.258 0.000 2.489 260 H HA 0.582 5.305 4.556 0.277 0.000 0.343 260 H C -0.881 174.365 175.328 -0.136 0.000 1.086 260 H CA -0.323 55.643 56.048 -0.138 0.000 1.198 260 H CB 1.842 31.555 29.762 -0.081 0.000 1.490 260 H HN 0.521 nan 8.280 nan 0.000 0.504 261 V N 3.174 123.079 119.914 -0.016 0.000 2.483 261 V HA 0.156 4.442 4.120 0.278 0.000 0.297 261 V C -0.260 175.828 176.094 -0.011 0.000 1.027 261 V CA -0.792 61.482 62.300 -0.044 0.000 0.855 261 V CB 1.970 33.755 31.823 -0.064 0.000 0.995 261 V HN 0.613 nan 8.190 nan 0.000 0.424 262 Q N 3.394 123.181 119.800 -0.022 0.000 2.333 262 Q HA 0.605 5.112 4.340 0.278 0.000 0.267 262 Q C -1.175 174.826 176.000 0.001 0.000 1.012 262 Q CA -0.274 55.524 55.803 -0.009 0.000 0.824 262 Q CB 1.308 30.031 28.738 -0.025 0.000 1.290 262 Q HN 0.891 nan 8.270 nan 0.000 0.449 263 H N 2.325 121.347 119.070 -0.080 0.000 3.079 263 H HA 0.137 4.860 4.556 0.277 0.000 0.356 263 H C -0.357 174.957 175.328 -0.023 0.000 1.221 263 H CA -0.169 55.831 56.048 -0.081 0.000 1.185 263 H CB 1.936 31.625 29.762 -0.122 0.000 1.882 263 H HN 0.950 nan 8.280 nan 0.000 0.543 264 E N 2.213 122.177 120.200 -0.394 0.000 2.160 264 E HA -0.108 4.409 4.350 0.278 0.000 0.195 264 E C 1.298 177.976 176.600 0.130 0.000 0.991 264 E CA 1.509 57.840 56.400 -0.116 0.000 0.810 264 E CB -0.223 29.363 29.700 -0.191 0.000 0.742 264 E HN 0.748 nan 8.360 nan 0.000 0.466 265 G N 0.428 109.479 108.800 0.418 0.000 2.813 265 G HA2 0.068 4.195 3.960 0.278 0.000 0.209 265 G HA3 0.068 4.195 3.960 0.278 0.000 0.209 265 G C 0.527 175.537 174.900 0.184 0.000 1.150 265 G CA -0.297 44.982 45.100 0.299 0.000 0.785 265 G HN 0.068 nan 8.290 nan 0.000 0.535 266 L N 0.759 122.083 121.223 0.168 0.000 2.305 266 L HA 0.254 4.761 4.340 0.278 0.000 0.281 266 L C -0.943 175.971 176.870 0.072 0.000 1.085 266 L CA -1.751 53.148 54.840 0.100 0.000 0.813 266 L CB 1.787 43.897 42.059 0.084 0.000 1.157 266 L HN -0.061 nan 8.230 nan 0.000 0.436 267 P HA -0.157 nan 4.420 nan 0.000 0.216 267 P C -0.274 177.048 177.300 0.036 0.000 1.157 267 P CA 1.393 64.519 63.100 0.043 0.000 0.880 267 P CB 0.184 31.906 31.700 0.037 0.000 0.791 268 K N -1.930 118.491 120.400 0.036 0.000 2.527 268 K HA 0.392 4.878 4.320 0.278 0.000 0.260 268 K C -2.962 173.657 176.600 0.032 0.000 0.937 268 K CA -2.431 53.874 56.287 0.030 0.000 0.826 268 K CB 1.572 34.088 32.500 0.026 0.000 1.359 268 K HN -0.328 nan 8.250 nan 0.000 0.434 269 P HA 0.000 nan 4.420 nan 0.000 0.265 269 P C -0.893 176.427 177.300 0.033 0.000 1.187 269 P CA 0.152 63.272 63.100 0.033 0.000 0.766 269 P CB 0.360 32.081 31.700 0.035 0.000 0.820 270 L N 2.134 123.369 121.223 0.020 0.000 2.343 270 L HA 0.443 4.950 4.340 0.278 0.000 0.275 270 L C 0.563 177.415 176.870 -0.030 0.000 1.056 270 L CA -0.219 54.620 54.840 -0.002 0.000 0.804 270 L CB 1.171 43.221 42.059 -0.014 0.000 1.203 270 L HN 0.261 nan 8.230 nan 0.000 0.440 271 T N 3.665 118.187 114.554 -0.055 0.000 2.815 271 T HA 0.665 5.182 4.350 0.278 0.000 0.289 271 T C -0.546 174.074 174.700 -0.133 0.000 1.000 271 T CA -0.430 61.567 62.100 -0.172 0.000 0.958 271 T CB 1.076 69.904 68.868 -0.066 0.000 0.944 271 T HN 0.138 nan 8.240 nan 0.000 0.442 272 L N 3.276 124.387 121.223 -0.187 0.000 2.323 272 L HA 0.802 5.309 4.340 0.278 0.000 0.265 272 L C 0.226 177.089 176.870 -0.011 0.000 1.012 272 L CA -1.044 53.754 54.840 -0.071 0.000 0.820 272 L CB 1.526 43.557 42.059 -0.045 0.000 1.334 272 L HN 0.599 nan 8.230 nan 0.000 0.427 273 R N -0.107 120.452 120.500 0.098 0.000 2.836 273 R HA 0.408 4.914 4.340 0.278 0.000 0.269 273 R C -1.246 175.238 176.300 0.307 0.000 1.010 273 R CA -0.822 55.419 56.100 0.235 0.000 0.930 273 R CB 1.418 31.835 30.300 0.195 0.000 1.218 273 R HN 0.779 nan 8.270 nan 0.000 0.473 274 W N 2.488 123.909 121.300 0.202 0.000 2.322 274 W HA 0.066 4.893 4.660 0.278 0.000 0.328 274 W C -1.280 175.301 176.519 0.102 0.000 1.395 274 W CA 0.366 57.807 57.345 0.161 0.000 1.267 274 W CB 0.754 30.320 29.460 0.177 0.000 1.259 274 W HN 0.677 nan 8.180 nan 0.000 0.560 275 E N 6.967 126.796 120.200 -0.618 0.000 2.346 275 E HA 0.208 4.724 4.350 0.278 0.000 0.239 275 E C -1.852 174.093 176.600 -1.092 0.000 0.943 275 E CA -1.647 54.350 56.400 -0.671 0.000 0.751 275 E CB 1.056 30.587 29.700 -0.282 0.000 1.241 275 E HN 0.279 nan 8.360 nan 0.000 0.423 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.602 63.100 -0.830 0.000 0.800 276 P CB 0.000 31.429 31.700 -0.452 0.000 0.726