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 3czf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.747 174.900 -0.256 0.000 0.946 1 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 2 S N -0.043 115.477 115.700 -0.299 0.000 2.632 2 S HA 0.771 5.237 4.470 -0.007 0.000 0.271 2 S C -0.447 173.844 174.600 -0.515 0.000 1.260 2 S CA -0.268 57.786 58.200 -0.244 0.000 1.010 2 S CB 1.208 64.341 63.200 -0.112 0.000 0.965 2 S HN 0.741 nan 8.310 nan 0.000 0.534 3 H N -0.297 118.785 119.070 0.021 0.000 2.985 3 H HA 0.670 5.221 4.556 -0.007 0.000 0.360 3 H C -0.785 174.575 175.328 0.053 0.000 1.221 3 H CA -0.605 55.463 56.048 0.033 0.000 1.121 3 H CB 1.934 31.708 29.762 0.019 0.000 1.854 3 H HN 0.902 nan 8.280 nan 0.000 0.551 4 S N 0.737 116.561 115.700 0.206 0.000 2.569 4 S HA 0.665 5.131 4.470 -0.007 0.000 0.280 4 S C -0.677 174.019 174.600 0.160 0.000 1.111 4 S CA -0.927 57.369 58.200 0.159 0.000 0.887 4 S CB 2.826 66.093 63.200 0.112 0.000 1.095 4 S HN 0.595 nan 8.310 nan 0.000 0.476 5 M N 2.021 121.706 119.600 0.142 0.000 2.395 5 M HA 0.651 5.126 4.480 -0.007 0.000 0.307 5 M C -1.632 174.676 176.300 0.012 0.000 1.091 5 M CA -0.385 54.987 55.300 0.121 0.000 0.919 5 M CB 1.629 34.331 32.600 0.171 0.000 1.662 5 M HN 0.768 nan 8.290 nan 0.000 0.440 6 R N 3.368 123.792 120.500 -0.126 0.000 2.621 6 R HA 0.426 4.761 4.340 -0.007 0.000 0.284 6 R C -2.152 173.739 176.300 -0.682 0.000 0.998 6 R CA -0.574 55.275 56.100 -0.418 0.000 0.895 6 R CB 1.827 31.778 30.300 -0.582 0.000 1.195 6 R HN 0.698 nan 8.270 nan 0.000 0.450 7 Y N 2.047 121.993 120.300 -0.590 0.000 2.328 7 Y HA 0.468 5.014 4.550 -0.007 0.000 0.337 7 Y C -0.196 175.217 175.900 -0.811 0.000 0.966 7 Y CA -0.585 57.123 58.100 -0.655 0.000 1.136 7 Y CB 1.208 39.202 38.460 -0.777 0.000 1.170 7 Y HN 0.355 nan 8.280 nan 0.000 0.470 8 F N 2.366 122.160 119.950 -0.259 0.000 2.480 8 F HA 0.576 5.098 4.527 -0.008 0.000 0.329 8 F C -0.388 175.170 175.800 -0.404 0.000 1.091 8 F CA -0.897 56.995 58.000 -0.180 0.000 0.972 8 F CB 1.307 40.274 39.000 -0.054 0.000 1.150 8 F HN 0.463 nan 8.300 nan 0.000 0.467 9 H N -0.542 118.632 119.070 0.174 0.000 2.771 9 H HA 0.625 5.177 4.556 -0.007 0.000 0.361 9 H C -1.066 174.318 175.328 0.093 0.000 1.108 9 H CA -1.046 55.045 56.048 0.072 0.000 1.201 9 H CB 1.940 31.829 29.762 0.211 0.000 1.681 9 H HN 0.455 nan 8.280 nan 0.000 0.534 10 T N 1.478 116.096 114.554 0.107 0.000 2.928 10 T HA 0.457 4.802 4.350 -0.007 0.000 0.296 10 T C -0.596 174.210 174.700 0.176 0.000 1.000 10 T CA -0.814 61.368 62.100 0.136 0.000 0.989 10 T CB 1.569 70.476 68.868 0.065 0.000 1.005 10 T HN 0.503 nan 8.240 nan 0.000 0.442 11 S N 2.228 118.087 115.700 0.265 0.000 2.473 11 S HA 0.740 5.206 4.470 -0.007 0.000 0.307 11 S C -0.817 173.895 174.600 0.186 0.000 1.094 11 S CA -0.523 57.848 58.200 0.285 0.000 1.070 11 S CB 0.649 64.046 63.200 0.328 0.000 1.019 11 S HN 0.504 nan 8.310 nan 0.000 0.480 12 V N 4.949 124.953 119.914 0.150 0.000 2.443 12 V HA 0.450 4.565 4.120 -0.007 0.000 0.293 12 V C 0.267 176.421 176.094 0.100 0.000 1.021 12 V CA -0.853 61.510 62.300 0.105 0.000 0.848 12 V CB 1.402 33.263 31.823 0.064 0.000 0.998 12 V HN 1.001 nan 8.190 nan 0.000 0.424 13 S N 4.928 120.693 115.700 0.108 0.000 2.593 13 S HA 0.607 5.073 4.470 -0.007 0.000 0.269 13 S C 0.129 174.767 174.600 0.062 0.000 1.334 13 S CA -0.680 57.578 58.200 0.098 0.000 1.015 13 S CB 0.667 63.946 63.200 0.132 0.000 0.912 13 S HN 0.918 nan 8.310 nan 0.000 0.541 14 R N -0.660 119.872 120.500 0.054 0.000 2.837 14 R HA 0.362 4.698 4.340 -0.007 0.000 0.245 14 R C -3.449 172.872 176.300 0.034 0.000 1.712 14 R CA -1.562 54.559 56.100 0.034 0.000 1.539 14 R CB -0.098 30.219 30.300 0.028 0.000 1.490 14 R HN 0.336 nan 8.270 nan 0.000 0.667 15 P HA 0.026 nan 4.420 nan 0.000 0.262 15 P C 0.951 178.266 177.300 0.025 0.000 1.182 15 P CA 1.637 64.760 63.100 0.037 0.000 0.761 15 P CB 0.918 32.645 31.700 0.045 0.000 0.795 16 G N 3.149 111.962 108.800 0.023 0.000 2.179 16 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.260 16 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.260 16 G C 0.567 175.476 174.900 0.015 0.000 0.977 16 G CA -0.199 44.911 45.100 0.017 0.000 0.641 16 G HN 0.586 nan 8.290 nan 0.000 0.533 17 R N 0.014 120.524 120.500 0.018 0.000 2.727 17 R HA 0.496 4.831 4.340 -0.007 0.000 0.410 17 R C 1.143 177.456 176.300 0.021 0.000 1.101 17 R CA 0.319 56.429 56.100 0.016 0.000 1.045 17 R CB 0.574 30.883 30.300 0.014 0.000 1.380 17 R HN 1.439 nan 8.270 nan 0.000 0.587 18 G N 2.010 110.823 108.800 0.022 0.000 2.632 18 G HA2 -0.309 3.646 3.960 -0.007 0.000 0.224 18 G HA3 -0.309 3.646 3.960 -0.007 0.000 0.224 18 G C -0.360 174.559 174.900 0.032 0.000 1.341 18 G CA -0.279 44.835 45.100 0.024 0.000 0.880 18 G HN 0.451 nan 8.290 nan 0.000 0.566 19 E N 0.539 120.761 120.200 0.036 0.000 2.345 19 E HA 0.553 4.899 4.350 -0.007 0.000 0.259 19 E C -2.446 174.191 176.600 0.062 0.000 1.117 19 E CA -1.456 54.970 56.400 0.044 0.000 0.913 19 E CB 0.714 30.437 29.700 0.039 0.000 1.057 19 E HN 0.309 nan 8.360 nan 0.000 0.432 20 P HA -0.026 nan 4.420 nan 0.000 0.268 20 P C -0.771 176.607 177.300 0.130 0.000 1.208 20 P CA 0.097 63.258 63.100 0.102 0.000 0.777 20 P CB 0.425 32.195 31.700 0.118 0.000 0.875 21 R N 2.318 122.896 120.500 0.130 0.000 2.340 21 R HA 0.405 4.740 4.340 -0.007 0.000 0.300 21 R C -1.116 175.329 176.300 0.242 0.000 1.069 21 R CA -0.352 55.838 56.100 0.152 0.000 0.984 21 R CB -0.012 30.342 30.300 0.091 0.000 1.003 21 R HN 0.374 nan 8.270 nan 0.000 0.459 22 F N 6.354 126.375 119.950 0.118 0.000 2.493 22 F HA 0.523 5.046 4.527 -0.007 0.000 0.329 22 F C -1.251 174.668 175.800 0.198 0.000 1.126 22 F CA -0.834 57.267 58.000 0.168 0.000 0.937 22 F CB 0.940 40.062 39.000 0.204 0.000 1.146 22 F HN 0.344 nan 8.300 nan 0.000 0.442 23 I N 5.280 125.583 120.570 -0.445 0.000 2.499 23 I HA 0.371 4.536 4.170 -0.007 0.000 0.288 23 I C -0.615 175.181 176.117 -0.536 0.000 1.048 23 I CA -0.598 60.490 61.300 -0.354 0.000 1.062 23 I CB 2.339 40.256 38.000 -0.139 0.000 1.238 23 I HN 0.585 nan 8.210 nan 0.000 0.426 24 T N 6.122 120.440 114.554 -0.393 0.000 2.893 24 T HA 0.775 5.121 4.350 -0.007 0.000 0.293 24 T C -1.058 173.578 174.700 -0.107 0.000 1.027 24 T CA -0.487 61.436 62.100 -0.294 0.000 0.988 24 T CB 1.411 70.087 68.868 -0.320 0.000 1.043 24 T HN 0.440 nan 8.240 nan 0.000 0.461 25 V N 1.440 121.319 119.914 -0.058 0.000 2.962 25 V HA 1.047 5.163 4.120 -0.007 0.000 0.313 25 V C 0.101 176.211 176.094 0.026 0.000 1.099 25 V CA -0.806 61.480 62.300 -0.024 0.000 0.971 25 V CB 1.691 33.528 31.823 0.024 0.000 1.028 25 V HN 1.114 nan 8.190 nan 0.000 0.430 26 G N 1.204 109.889 108.800 -0.192 0.000 2.452 26 G HA2 0.713 4.669 3.960 -0.007 0.000 0.324 26 G HA3 0.713 4.669 3.960 -0.007 0.000 0.324 26 G C -1.987 172.796 174.900 -0.194 0.000 1.214 26 G CA -0.642 44.268 45.100 -0.317 0.000 0.947 26 G HN 0.670 nan 8.290 nan 0.000 0.478 27 Y N 0.217 120.653 120.300 0.226 0.000 2.499 27 Y HA 0.528 5.073 4.550 -0.008 0.000 0.347 27 Y C -0.081 176.077 175.900 0.430 0.000 0.987 27 Y CA -0.801 57.565 58.100 0.445 0.000 1.044 27 Y CB 2.895 41.569 38.460 0.357 0.000 1.245 27 Y HN 0.363 nan 8.280 nan 0.000 0.461 28 V N 4.143 124.371 119.914 0.524 0.000 2.384 28 V HA 0.295 4.410 4.120 -0.007 0.000 0.287 28 V C -0.248 176.062 176.094 0.360 0.000 1.020 28 V CA -0.751 61.721 62.300 0.287 0.000 0.850 28 V CB 0.869 32.721 31.823 0.048 0.000 0.987 28 V HN 0.974 nan 8.190 nan 0.000 0.436 29 D N 3.417 123.996 120.400 0.298 0.000 3.608 29 D HA -0.231 4.404 4.640 -0.007 0.000 0.152 29 D C 0.433 176.924 176.300 0.319 0.000 0.971 29 D CA 1.700 55.863 54.000 0.271 0.000 1.072 29 D CB -0.303 40.687 40.800 0.316 0.000 0.507 29 D HN 0.709 nan 8.370 nan 0.000 0.520 30 D N 0.610 121.226 120.400 0.361 0.000 2.491 30 D HA 0.160 4.795 4.640 -0.007 0.000 0.228 30 D C -0.330 176.413 176.300 0.739 0.000 1.183 30 D CA 0.384 54.645 54.000 0.435 0.000 0.827 30 D CB 0.129 41.050 40.800 0.201 0.000 0.989 30 D HN 0.040 nan 8.370 nan 0.000 0.494 31 T N 1.425 116.407 114.554 0.714 0.000 2.772 31 T HA 0.263 4.609 4.350 -0.007 0.000 0.288 31 T C 0.056 175.006 174.700 0.416 0.000 0.994 31 T CA -0.636 61.802 62.100 0.563 0.000 0.951 31 T CB 1.691 70.862 68.868 0.505 0.000 0.933 31 T HN -0.023 nan 8.240 nan 0.000 0.447 32 L N 5.071 126.332 121.223 0.065 0.000 2.455 32 L HA 0.354 4.690 4.340 -0.007 0.000 0.272 32 L C 0.324 177.151 176.870 -0.070 0.000 1.174 32 L CA 0.389 54.966 54.840 -0.440 0.000 0.869 32 L CB -0.143 41.660 42.059 -0.427 0.000 1.130 32 L HN 0.749 nan 8.230 nan 0.000 0.474 33 F N 4.697 124.475 119.950 -0.286 0.000 2.856 33 F HA 0.505 5.028 4.527 -0.008 0.000 0.338 33 F C -0.354 175.331 175.800 -0.192 0.000 1.005 33 F CA -0.014 57.796 58.000 -0.317 0.000 1.155 33 F CB -0.260 38.465 39.000 -0.459 0.000 1.010 33 F HN 0.215 nan 8.300 nan 0.000 0.587 34 V N 0.682 120.210 119.914 -0.643 0.000 3.049 34 V HA 0.922 5.037 4.120 -0.007 0.000 0.309 34 V C -1.118 174.839 176.094 -0.227 0.000 1.148 34 V CA -1.095 60.999 62.300 -0.344 0.000 0.990 34 V CB 1.944 33.580 31.823 -0.311 0.000 1.039 34 V HN 0.598 nan 8.190 nan 0.000 0.430 35 R N 2.022 122.479 120.500 -0.071 0.000 2.707 35 R HA 0.883 5.219 4.340 -0.007 0.000 0.272 35 R C -1.875 174.491 176.300 0.110 0.000 1.011 35 R CA -0.624 55.462 56.100 -0.025 0.000 0.893 35 R CB 1.703 31.960 30.300 -0.072 0.000 1.233 35 R HN 1.110 nan 8.270 nan 0.000 0.464 36 F N 1.311 121.228 119.950 -0.055 0.000 2.588 36 F HA 0.496 5.018 4.527 -0.008 0.000 0.314 36 F C -1.800 173.981 175.800 -0.032 0.000 1.134 36 F CA -0.713 57.285 58.000 -0.003 0.000 0.961 36 F CB 2.393 41.437 39.000 0.074 0.000 1.239 36 F HN 0.737 nan 8.300 nan 0.000 0.448 37 D N 2.831 122.967 120.400 -0.439 0.000 2.549 37 D HA 0.209 4.845 4.640 -0.007 0.000 0.251 37 D C 0.576 176.616 176.300 -0.433 0.000 1.153 37 D CA -0.008 53.832 54.000 -0.267 0.000 0.861 37 D CB 2.163 42.858 40.800 -0.175 0.000 1.207 37 D HN 0.540 nan 8.370 nan 0.000 0.543 38 S N 2.488 118.150 115.700 -0.063 0.000 2.442 38 S HA -0.152 4.313 4.470 -0.007 0.000 0.236 38 S C 0.934 175.515 174.600 -0.032 0.000 1.007 38 S CA 0.764 58.990 58.200 0.043 0.000 0.965 38 S CB 0.090 63.493 63.200 0.337 0.000 0.773 38 S HN 0.385 nan 8.310 nan 0.000 0.504 39 D N 2.047 122.420 120.400 -0.044 0.000 2.340 39 D HA 0.399 5.034 4.640 -0.007 0.000 0.220 39 D C 0.776 177.031 176.300 -0.074 0.000 1.039 39 D CA 0.465 54.444 54.000 -0.036 0.000 0.866 39 D CB -0.022 40.768 40.800 -0.017 0.000 0.913 39 D HN 0.603 nan 8.370 nan 0.000 0.523 40 A N 0.645 123.383 122.820 -0.136 0.000 2.445 40 A HA 0.516 4.832 4.320 -0.007 0.000 0.242 40 A C 0.535 178.057 177.584 -0.103 0.000 1.075 40 A CA -0.183 51.773 52.037 -0.134 0.000 0.777 40 A CB 0.291 19.173 19.000 -0.197 0.000 1.013 40 A HN 0.169 nan 8.150 nan 0.000 0.493 41 A N 1.895 124.671 122.820 -0.074 0.000 2.488 41 A HA 0.484 4.800 4.320 -0.007 0.000 0.249 41 A C 0.932 178.486 177.584 -0.050 0.000 1.083 41 A CA 0.526 52.533 52.037 -0.049 0.000 0.768 41 A CB -0.763 18.214 19.000 -0.038 0.000 1.017 41 A HN 2.023 nan 8.150 nan 0.000 0.496 42 S N 2.273 117.956 115.700 -0.029 0.000 3.356 42 S HA -0.103 4.363 4.470 -0.007 0.000 0.376 42 S C -1.935 172.648 174.600 -0.029 0.000 0.924 42 S CA 0.684 58.878 58.200 -0.011 0.000 1.316 42 S CB -1.618 61.580 63.200 -0.004 0.000 0.922 42 S HN 0.833 nan 8.310 nan 0.000 0.553 43 P HA 0.332 nan 4.420 nan 0.000 0.271 43 P C -0.045 177.254 177.300 -0.001 0.000 1.216 43 P CA -0.101 62.881 63.100 -0.196 0.000 0.776 43 P CB 0.643 32.059 31.700 -0.473 0.000 0.881 44 R N 1.210 121.703 120.500 -0.012 0.000 2.795 44 R HA 0.341 4.677 4.340 -0.007 0.000 0.275 44 R C -0.128 176.353 176.300 0.302 0.000 0.981 44 R CA -1.015 55.209 56.100 0.205 0.000 0.917 44 R CB 1.608 31.965 30.300 0.094 0.000 1.202 44 R HN 0.566 nan 8.270 nan 0.000 0.469 45 E N 1.791 122.280 120.200 0.481 0.000 2.384 45 E HA 0.032 4.378 4.350 -0.007 0.000 0.266 45 E C -0.819 175.920 176.600 0.231 0.000 1.012 45 E CA 0.278 56.929 56.400 0.419 0.000 0.901 45 E CB 0.722 30.675 29.700 0.422 0.000 0.967 45 E HN 0.315 nan 8.360 nan 0.000 0.435 46 E N 4.955 125.201 120.200 0.077 0.000 2.256 46 E HA 0.352 4.697 4.350 -0.007 0.000 0.267 46 E C -2.354 174.146 176.600 -0.167 0.000 0.892 46 E CA -2.311 53.983 56.400 -0.176 0.000 0.775 46 E CB 1.852 31.458 29.700 -0.157 0.000 1.207 46 E HN 0.443 nan 8.360 nan 0.000 0.420 47 P HA 0.127 nan 4.420 nan 0.000 0.275 47 P C -0.212 176.988 177.300 -0.167 0.000 1.228 47 P CA -0.277 62.718 63.100 -0.174 0.000 0.786 47 P CB 1.007 32.550 31.700 -0.261 0.000 0.927 48 R N 0.343 120.747 120.500 -0.160 0.000 2.549 48 R HA 0.492 4.827 4.340 -0.007 0.000 0.361 48 R C -0.041 176.136 176.300 -0.206 0.000 0.969 48 R CA -0.216 55.782 56.100 -0.170 0.000 1.158 48 R CB 0.826 31.028 30.300 -0.163 0.000 1.456 48 R HN 0.578 nan 8.270 nan 0.000 0.540 49 A N 1.104 123.729 122.820 -0.326 0.000 2.515 49 A HA 0.613 4.929 4.320 -0.007 0.000 0.298 49 A C -2.162 175.118 177.584 -0.508 0.000 1.059 49 A CA -1.205 50.537 52.037 -0.491 0.000 0.698 49 A CB 1.902 20.343 19.000 -0.932 0.000 1.289 49 A HN -0.195 nan 8.150 nan 0.000 0.404 50 P HA -0.123 nan 4.420 nan 0.000 0.218 50 P C 1.279 178.532 177.300 -0.078 0.000 1.149 50 P CA 1.404 64.421 63.100 -0.138 0.000 0.817 50 P CB -0.156 31.537 31.700 -0.013 0.000 0.785 51 W N -0.907 120.413 121.300 0.034 0.000 2.699 51 W HA 0.120 4.775 4.660 -0.008 0.000 0.249 51 W C 1.159 177.708 176.519 0.051 0.000 1.280 51 W CA -0.240 57.124 57.345 0.031 0.000 1.345 51 W CB -1.199 28.264 29.460 0.006 0.000 1.128 51 W HN -0.134 nan 8.180 nan 0.000 0.642 52 I N 1.545 122.018 120.570 -0.162 0.000 3.603 52 I HA -0.019 4.146 4.170 -0.007 0.000 0.297 52 I C 2.147 178.383 176.117 0.198 0.000 1.269 52 I CA 0.817 62.122 61.300 0.008 0.000 1.361 52 I CB -0.228 37.711 38.000 -0.102 0.000 1.063 52 I HN -0.142 nan 8.210 nan 0.000 0.448 53 E N 0.303 120.577 120.200 0.123 0.000 2.204 53 E HA -0.280 4.066 4.350 -0.007 0.000 0.195 53 E C 1.814 178.541 176.600 0.213 0.000 0.990 53 E CA 1.231 57.725 56.400 0.156 0.000 0.821 53 E CB -0.146 29.569 29.700 0.025 0.000 0.750 53 E HN 0.691 nan 8.360 nan 0.000 0.477 54 Q N 1.005 120.907 119.800 0.169 0.000 2.436 54 Q HA -0.040 4.295 4.340 -0.007 0.000 0.209 54 Q C 0.129 176.221 176.000 0.153 0.000 0.965 54 Q CA 0.517 56.409 55.803 0.149 0.000 0.910 54 Q CB 0.037 28.849 28.738 0.123 0.000 0.980 54 Q HN 0.041 nan 8.270 nan 0.000 0.491 55 E N 1.798 122.075 120.200 0.128 0.000 2.392 55 E HA 0.166 4.511 4.350 -0.007 0.000 0.264 55 E C 0.268 176.983 176.600 0.192 0.000 1.024 55 E CA 0.533 56.908 56.400 -0.041 0.000 0.903 55 E CB 0.718 29.958 29.700 -0.767 0.000 0.963 55 E HN 0.368 nan 8.360 nan 0.000 0.432 56 G N 2.472 111.369 108.800 0.162 0.000 2.621 56 G HA2 0.166 4.121 3.960 -0.007 0.000 0.271 56 G HA3 0.166 4.121 3.960 -0.007 0.000 0.271 56 G C -1.492 173.613 174.900 0.340 0.000 1.236 56 G CA -0.899 44.345 45.100 0.241 0.000 0.958 56 G HN 0.302 nan 8.290 nan 0.000 0.512 57 P HA -0.078 nan 4.420 nan 0.000 0.218 57 P C 1.100 178.556 177.300 0.260 0.000 1.148 57 P CA 1.151 64.449 63.100 0.330 0.000 0.822 57 P CB 0.301 32.125 31.700 0.207 0.000 0.784 58 E N -1.166 119.146 120.200 0.187 0.000 2.110 58 E HA -0.191 4.154 4.350 -0.007 0.000 0.193 58 E C 2.071 178.729 176.600 0.097 0.000 0.988 58 E CA 0.902 57.380 56.400 0.130 0.000 0.804 58 E CB -1.077 28.691 29.700 0.114 0.000 0.745 58 E HN 0.340 nan 8.360 nan 0.000 0.458 59 Y N -0.622 119.641 120.300 -0.062 0.000 2.114 59 Y HA -0.265 4.281 4.550 -0.007 0.000 0.284 59 Y C 1.592 177.298 175.900 -0.324 0.000 1.143 59 Y CA 1.745 59.689 58.100 -0.260 0.000 1.135 59 Y CB -0.282 37.934 38.460 -0.407 0.000 0.980 59 Y HN 0.068 nan 8.280 nan 0.000 0.499 60 W N 0.797 122.255 121.300 0.263 0.000 2.388 60 W HA -0.154 4.501 4.660 -0.008 0.000 0.294 60 W C 2.125 178.668 176.519 0.041 0.000 1.212 60 W CA 1.005 58.440 57.345 0.150 0.000 1.271 60 W CB -0.399 29.164 29.460 0.171 0.000 1.126 60 W HN 0.079 nan 8.180 nan 0.000 0.535 61 D N -0.202 120.321 120.400 0.205 0.000 2.097 61 D HA -0.169 4.467 4.640 -0.007 0.000 0.195 61 D C 2.033 178.342 176.300 0.016 0.000 0.989 61 D CA 1.321 55.389 54.000 0.113 0.000 0.827 61 D CB -0.561 40.296 40.800 0.095 0.000 0.966 61 D HN 0.124 nan 8.370 nan 0.000 0.456 62 R N 0.758 121.221 120.500 -0.062 0.000 2.073 62 R HA -0.123 4.213 4.340 -0.007 0.000 0.234 62 R C 1.933 178.116 176.300 -0.195 0.000 1.134 62 R CA 1.134 57.151 56.100 -0.138 0.000 0.952 62 R CB 0.110 30.297 30.300 -0.188 0.000 0.850 62 R HN 0.051 nan 8.270 nan 0.000 0.433 63 E N -0.149 119.881 120.200 -0.282 0.000 2.085 63 E HA -0.164 4.182 4.350 -0.007 0.000 0.194 63 E C 1.969 178.489 176.600 -0.133 0.000 0.994 63 E CA 1.893 58.126 56.400 -0.277 0.000 0.801 63 E CB -0.343 29.154 29.700 -0.338 0.000 0.743 63 E HN 0.403 nan 8.360 nan 0.000 0.453 64 T N 1.287 115.837 114.554 -0.007 0.000 2.746 64 T HA -0.190 4.156 4.350 -0.007 0.000 0.267 64 T C 1.964 176.624 174.700 -0.066 0.000 1.039 64 T CA 1.548 63.677 62.100 0.048 0.000 1.142 64 T CB -0.154 68.825 68.868 0.185 0.000 0.866 64 T HN 0.214 nan 8.240 nan 0.000 0.444 65 Q N 0.127 119.891 119.800 -0.060 0.000 2.119 65 Q HA -0.024 4.311 4.340 -0.007 0.000 0.201 65 Q C 2.273 178.186 176.000 -0.145 0.000 0.972 65 Q CA 1.102 56.857 55.803 -0.081 0.000 0.847 65 Q CB -0.254 28.450 28.738 -0.058 0.000 0.903 65 Q HN 0.528 nan 8.270 nan 0.000 0.433 66 I N -0.115 120.352 120.570 -0.171 0.000 2.208 66 I HA -0.384 3.782 4.170 -0.007 0.000 0.245 66 I C 2.376 178.355 176.117 -0.230 0.000 1.097 66 I CA 0.855 62.041 61.300 -0.190 0.000 1.363 66 I CB -0.302 37.578 38.000 -0.200 0.000 1.051 66 I HN 0.400 nan 8.210 nan 0.000 0.413 67 C N 0.747 119.852 119.300 -0.324 0.000 2.432 67 C HA -0.151 4.305 4.460 -0.007 0.000 0.277 67 C C 2.756 177.384 174.990 -0.603 0.000 1.249 67 C CA 0.828 59.539 59.018 -0.513 0.000 1.725 67 C CB -0.932 26.133 27.740 -1.125 0.000 2.028 67 C HN 0.428 nan 8.230 nan 0.000 0.477 68 K N 1.133 121.253 120.400 -0.466 0.000 2.057 68 K HA -0.115 4.201 4.320 -0.007 0.000 0.207 68 K C 2.258 178.716 176.600 -0.237 0.000 1.049 68 K CA 1.597 57.748 56.287 -0.228 0.000 0.931 68 K CB -0.336 32.133 32.500 -0.052 0.000 0.714 68 K HN 0.485 nan 8.250 nan 0.000 0.440 69 A N 1.667 124.357 122.820 -0.217 0.000 1.902 69 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 69 A C 2.063 179.500 177.584 -0.244 0.000 1.181 69 A CA 1.827 53.752 52.037 -0.187 0.000 0.623 69 A CB -0.335 18.575 19.000 -0.151 0.000 0.818 69 A HN 0.130 nan 8.150 nan 0.000 0.443 70 K N 0.029 120.238 120.400 -0.320 0.000 2.097 70 K HA 0.043 4.359 4.320 -0.007 0.000 0.205 70 K C 2.017 178.225 176.600 -0.652 0.000 1.050 70 K CA 1.446 57.512 56.287 -0.368 0.000 0.938 70 K CB -0.502 31.861 32.500 -0.228 0.000 0.718 70 K HN 0.327 nan 8.250 nan 0.000 0.442 71 A N 0.627 122.820 122.820 -1.044 0.000 1.883 71 A HA -0.268 4.048 4.320 -0.007 0.000 0.217 71 A C 2.097 179.466 177.584 -0.357 0.000 1.186 71 A CA 1.965 53.435 52.037 -0.946 0.000 0.624 71 A CB -0.652 17.995 19.000 -0.589 0.000 0.822 71 A HN 0.522 nan 8.150 nan 0.000 0.444 72 Q N -1.187 118.460 119.800 -0.255 0.000 2.079 72 Q HA -0.103 4.232 4.340 -0.007 0.000 0.200 72 Q C 2.237 178.168 176.000 -0.116 0.000 0.974 72 Q CA 1.834 57.555 55.803 -0.137 0.000 0.840 72 Q CB -0.422 28.252 28.738 -0.106 0.000 0.898 72 Q HN 0.654 nan 8.270 nan 0.000 0.430 73 T N 1.202 115.676 114.554 -0.133 0.000 2.684 73 T HA -0.175 4.170 4.350 -0.007 0.000 0.267 73 T C 1.123 175.785 174.700 -0.065 0.000 1.036 73 T CA 1.689 63.736 62.100 -0.088 0.000 1.148 73 T CB -0.374 68.445 68.868 -0.083 0.000 0.863 73 T HN 0.236 nan 8.240 nan 0.000 0.436 74 D N 0.561 120.915 120.400 -0.076 0.000 2.144 74 D HA -0.031 4.604 4.640 -0.007 0.000 0.199 74 D C 2.406 178.701 176.300 -0.008 0.000 0.984 74 D CA 0.822 54.817 54.000 -0.007 0.000 0.834 74 D CB -0.180 40.650 40.800 0.050 0.000 0.955 74 D HN 0.335 nan 8.370 nan 0.000 0.465 75 R N 0.508 120.992 120.500 -0.027 0.000 2.081 75 R HA -0.093 4.242 4.340 -0.007 0.000 0.235 75 R C 2.022 178.301 176.300 -0.034 0.000 1.131 75 R CA 0.909 57.002 56.100 -0.012 0.000 0.960 75 R CB -0.132 30.160 30.300 -0.015 0.000 0.856 75 R HN 0.213 nan 8.270 nan 0.000 0.436 76 E N 0.798 120.967 120.200 -0.052 0.000 2.072 76 E HA -0.159 4.187 4.350 -0.007 0.000 0.191 76 E C 1.600 178.135 176.600 -0.108 0.000 0.985 76 E CA 1.079 57.438 56.400 -0.070 0.000 0.801 76 E CB -0.213 29.449 29.700 -0.063 0.000 0.750 76 E HN 0.309 nan 8.360 nan 0.000 0.452 77 D N 0.731 121.066 120.400 -0.108 0.000 2.144 77 D HA -0.099 4.536 4.640 -0.007 0.000 0.199 77 D C 2.215 178.379 176.300 -0.227 0.000 0.984 77 D CA 0.514 54.408 54.000 -0.177 0.000 0.834 77 D CB -0.232 40.491 40.800 -0.128 0.000 0.955 77 D HN 0.138 nan 8.370 nan 0.000 0.465 78 L N 0.397 121.548 121.223 -0.120 0.000 2.083 78 L HA -0.145 4.191 4.340 -0.007 0.000 0.209 78 L C 2.575 179.368 176.870 -0.127 0.000 1.083 78 L CA 1.126 55.917 54.840 -0.082 0.000 0.752 78 L CB -0.142 41.941 42.059 0.041 0.000 0.899 78 L HN -0.054 nan 8.230 nan 0.000 0.433 79 R N -0.920 119.510 120.500 -0.115 0.000 2.081 79 R HA -0.130 4.205 4.340 -0.007 0.000 0.235 79 R C 2.260 178.439 176.300 -0.202 0.000 1.131 79 R CA 1.867 57.896 56.100 -0.117 0.000 0.960 79 R CB -0.756 29.493 30.300 -0.085 0.000 0.856 79 R HN 0.300 nan 8.270 nan 0.000 0.436 80 T N 1.690 116.066 114.554 -0.296 0.000 2.720 80 T HA -0.110 4.235 4.350 -0.007 0.000 0.268 80 T C 1.855 176.139 174.700 -0.693 0.000 1.037 80 T CA 1.171 62.972 62.100 -0.498 0.000 1.144 80 T CB -0.170 68.342 68.868 -0.593 0.000 0.864 80 T HN 0.124 nan 8.240 nan 0.000 0.444 81 L N 0.402 121.246 121.223 -0.631 0.000 2.141 81 L HA -0.014 4.321 4.340 -0.007 0.000 0.209 81 L C 2.404 179.119 176.870 -0.259 0.000 1.094 81 L CA 0.836 55.310 54.840 -0.611 0.000 0.763 81 L CB -0.627 40.844 42.059 -0.980 0.000 0.908 81 L HN 0.256 nan 8.230 nan 0.000 0.437 82 L N -0.647 120.456 121.223 -0.201 0.000 2.042 82 L HA -0.224 4.111 4.340 -0.007 0.000 0.210 82 L C 2.863 179.718 176.870 -0.026 0.000 1.076 82 L CA 1.352 56.143 54.840 -0.080 0.000 0.749 82 L CB -0.551 41.465 42.059 -0.072 0.000 0.893 82 L HN 0.251 nan 8.230 nan 0.000 0.432 83 R N -1.047 119.408 120.500 -0.074 0.000 2.066 83 R HA -0.163 4.173 4.340 -0.007 0.000 0.232 83 R C 2.334 178.683 176.300 0.081 0.000 1.131 83 R CA 1.327 57.426 56.100 -0.001 0.000 0.955 83 R CB -0.525 29.771 30.300 -0.005 0.000 0.851 83 R HN 0.244 nan 8.270 nan 0.000 0.432 84 Y N -0.480 119.713 120.300 -0.179 0.000 2.274 84 Y HA -0.173 4.373 4.550 -0.008 0.000 0.290 84 Y C 1.435 177.100 175.900 -0.392 0.000 1.145 84 Y CA 0.626 58.532 58.100 -0.324 0.000 1.203 84 Y CB -0.433 37.737 38.460 -0.484 0.000 0.984 84 Y HN 0.100 nan 8.280 nan 0.000 0.533 85 Y N -0.175 120.196 120.300 0.118 0.000 2.507 85 Y HA 0.182 4.728 4.550 -0.007 0.000 0.254 85 Y C 0.356 176.296 175.900 0.066 0.000 1.171 85 Y CA -0.787 57.371 58.100 0.098 0.000 1.238 85 Y CB -0.420 38.122 38.460 0.137 0.000 1.148 85 Y HN 0.059 nan 8.280 nan 0.000 0.525 86 N N 1.424 120.209 118.700 0.142 0.000 2.725 86 N HA -0.231 4.504 4.740 -0.007 0.000 0.251 86 N C -0.637 174.935 175.510 0.102 0.000 1.031 86 N CA 0.774 53.882 53.050 0.096 0.000 0.720 86 N CB -1.262 37.272 38.487 0.079 0.000 0.930 86 N HN 0.547 nan 8.380 nan 0.000 0.543 87 Q N -0.231 119.628 119.800 0.099 0.000 2.226 87 Q HA 0.466 4.801 4.340 -0.007 0.000 0.256 87 Q C 0.289 176.330 176.000 0.069 0.000 0.962 87 Q CA -0.525 55.331 55.803 0.089 0.000 0.887 87 Q CB 1.608 30.381 28.738 0.060 0.000 1.282 87 Q HN 0.251 nan 8.270 nan 0.000 0.449 88 S N 0.433 116.187 115.700 0.089 0.000 2.584 88 S HA -0.024 4.441 4.470 -0.007 0.000 0.270 88 S C 0.432 175.087 174.600 0.091 0.000 1.346 88 S CA -0.070 58.178 58.200 0.080 0.000 1.018 88 S CB 0.482 63.731 63.200 0.082 0.000 0.899 88 S HN 0.611 nan 8.310 nan 0.000 0.542 89 E N 1.959 122.200 120.200 0.068 0.000 2.494 89 E HA 0.113 4.459 4.350 -0.007 0.000 0.193 89 E C 1.514 178.162 176.600 0.081 0.000 1.074 89 E CA 0.341 56.783 56.400 0.070 0.000 0.867 89 E CB -0.036 29.690 29.700 0.043 0.000 0.924 89 E HN 0.671 nan 8.360 nan 0.000 0.502 90 A N 1.210 124.079 122.820 0.083 0.000 2.021 90 A HA 0.150 4.465 4.320 -0.007 0.000 0.216 90 A C 1.380 178.998 177.584 0.056 0.000 1.163 90 A CA 0.721 52.794 52.037 0.060 0.000 0.676 90 A CB 0.055 19.081 19.000 0.044 0.000 0.818 90 A HN 0.233 nan 8.150 nan 0.000 0.453 91 G N -0.947 107.905 108.800 0.088 0.000 2.462 91 G HA2 0.461 4.417 3.960 -0.007 0.000 0.319 91 G HA3 0.461 4.417 3.960 -0.007 0.000 0.319 91 G C -0.419 174.444 174.900 -0.061 0.000 1.171 91 G CA -0.204 44.884 45.100 -0.021 0.000 0.920 91 G HN 0.101 nan 8.290 nan 0.000 0.499 92 S N 0.431 116.019 115.700 -0.186 0.000 2.523 92 S HA 0.402 4.868 4.470 -0.007 0.000 0.275 92 S C -0.372 173.972 174.600 -0.426 0.000 1.281 92 S CA -0.345 57.758 58.200 -0.161 0.000 1.050 92 S CB 0.184 63.319 63.200 -0.108 0.000 0.937 92 S HN 0.526 nan 8.310 nan 0.000 0.492 93 H N 0.795 119.861 119.070 -0.007 0.000 2.894 93 H HA 0.489 5.040 4.556 -0.007 0.000 0.368 93 H C -0.675 174.644 175.328 -0.015 0.000 1.181 93 H CA -0.622 55.389 56.048 -0.062 0.000 1.146 93 H CB 1.980 31.744 29.762 0.003 0.000 1.839 93 H HN 0.427 nan 8.280 nan 0.000 0.557 94 T N 2.213 116.794 114.554 0.044 0.000 2.848 94 T HA 0.328 4.674 4.350 -0.007 0.000 0.285 94 T C -0.789 174.015 174.700 0.173 0.000 0.995 94 T CA -0.638 61.509 62.100 0.078 0.000 0.970 94 T CB 1.493 70.366 68.868 0.008 0.000 0.976 94 T HN 0.172 nan 8.240 nan 0.000 0.441 95 L N 3.458 124.815 121.223 0.224 0.000 2.349 95 L HA 0.561 4.897 4.340 -0.007 0.000 0.278 95 L C -0.850 176.167 176.870 0.244 0.000 0.996 95 L CA -0.210 54.787 54.840 0.262 0.000 0.825 95 L CB 1.648 43.847 42.059 0.234 0.000 1.243 95 L HN 0.634 nan 8.230 nan 0.000 0.412 96 Q N 4.037 123.985 119.800 0.247 0.000 2.345 96 Q HA 0.523 4.858 4.340 -0.007 0.000 0.268 96 Q C -1.117 175.017 176.000 0.222 0.000 1.054 96 Q CA -0.593 55.350 55.803 0.233 0.000 0.835 96 Q CB 2.588 31.441 28.738 0.191 0.000 1.339 96 Q HN 0.693 nan 8.270 nan 0.000 0.447 97 N N 2.180 120.992 118.700 0.188 0.000 2.336 97 N HA 0.423 5.158 4.740 -0.007 0.000 0.290 97 N C -1.687 173.923 175.510 0.166 0.000 1.058 97 N CA -0.363 52.671 53.050 -0.027 0.000 0.865 97 N CB 1.469 39.824 38.487 -0.219 0.000 1.581 97 N HN 0.428 nan 8.380 nan 0.000 0.480 98 M N 4.128 123.747 119.600 0.031 0.000 2.465 98 M HA 0.390 4.865 4.480 -0.007 0.000 0.316 98 M C -1.883 174.439 176.300 0.037 0.000 1.121 98 M CA -0.455 54.843 55.300 -0.004 0.000 0.934 98 M CB 1.266 33.849 32.600 -0.030 0.000 1.692 98 M HN 0.682 nan 8.290 nan 0.000 0.444 99 Y N 1.520 121.835 120.300 0.026 0.000 2.625 99 Y HA 0.916 5.461 4.550 -0.007 0.000 0.338 99 Y C -0.496 175.543 175.900 0.233 0.000 1.123 99 Y CA -0.290 57.912 58.100 0.171 0.000 1.046 99 Y CB 1.180 39.802 38.460 0.269 0.000 1.299 99 Y HN 0.974 nan 8.280 nan 0.000 0.464 100 G N -0.524 108.612 108.800 0.560 0.000 2.351 100 G HA2 0.444 4.400 3.960 -0.007 0.000 0.279 100 G HA3 0.444 4.400 3.960 -0.007 0.000 0.279 100 G C -1.573 173.603 174.900 0.460 0.000 1.297 100 G CA -0.412 44.953 45.100 0.442 0.000 0.886 100 G HN 1.732 nan 8.290 nan 0.000 0.493 101 c N -1.155 117.651 118.600 0.343 0.000 3.173 101 c HA 0.881 5.446 4.570 -0.007 0.000 0.310 101 c C -1.520 172.726 174.090 0.260 0.000 1.306 101 c CA -1.206 55.299 56.329 0.293 0.000 1.426 101 c CB 1.658 44.268 42.510 0.168 0.000 1.800 101 c HN 0.764 nan 8.230 nan 0.000 0.470 102 D N 1.160 121.702 120.400 0.237 0.000 2.362 102 D HA 0.666 5.301 4.640 -0.007 0.000 0.247 102 D C -0.200 176.165 176.300 0.108 0.000 1.050 102 D CA -0.066 54.042 54.000 0.180 0.000 0.839 102 D CB 2.117 43.037 40.800 0.199 0.000 1.283 102 D HN 0.974 nan 8.370 nan 0.000 0.477 103 V N -1.162 118.811 119.914 0.099 0.000 2.914 103 V HA 0.959 5.075 4.120 -0.007 0.000 0.314 103 V C 0.555 176.684 176.094 0.059 0.000 1.084 103 V CA -0.819 61.523 62.300 0.070 0.000 0.963 103 V CB 1.585 33.450 31.823 0.071 0.000 1.025 103 V HN 0.480 nan 8.190 nan 0.000 0.432 104 G N 1.720 110.541 108.800 0.035 0.000 2.588 104 G HA2 0.524 4.479 3.960 -0.007 0.000 0.281 104 G HA3 0.524 4.479 3.960 -0.007 0.000 0.281 104 G C -1.657 173.263 174.900 0.033 0.000 1.236 104 G CA -0.999 44.112 45.100 0.018 0.000 0.969 104 G HN 0.645 nan 8.290 nan 0.000 0.504 105 P HA -0.065 nan 4.420 nan 0.000 0.216 105 P C 0.791 178.112 177.300 0.035 0.000 1.150 105 P CA 1.157 64.272 63.100 0.027 0.000 0.843 105 P CB 0.232 31.934 31.700 0.003 0.000 0.787 106 D N -2.324 118.087 120.400 0.018 0.000 2.340 106 D HA 0.167 4.803 4.640 -0.007 0.000 0.220 106 D C 1.560 177.862 176.300 0.004 0.000 1.039 106 D CA 0.872 54.876 54.000 0.007 0.000 0.866 106 D CB -0.320 40.479 40.800 -0.001 0.000 0.913 106 D HN 0.163 nan 8.370 nan 0.000 0.523 107 G N 1.039 109.849 108.800 0.017 0.000 2.175 107 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.244 107 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.244 107 G C 0.392 175.293 174.900 0.000 0.000 0.982 107 G CA -0.406 44.699 45.100 0.008 0.000 0.641 107 G HN 0.292 nan 8.290 nan 0.000 0.527 108 R N -0.337 120.164 120.500 0.001 0.000 2.539 108 R HA 0.487 4.823 4.340 -0.007 0.000 0.275 108 R C 0.565 176.866 176.300 0.002 0.000 1.077 108 R CA -0.787 55.310 56.100 -0.005 0.000 1.097 108 R CB 0.884 31.180 30.300 -0.008 0.000 1.018 108 R HN 0.258 nan 8.270 nan 0.000 0.483 109 L N 3.241 124.461 121.223 -0.004 0.000 2.601 109 L HA -0.092 4.244 4.340 -0.007 0.000 0.277 109 L C 0.491 177.358 176.870 -0.005 0.000 1.219 109 L CA 0.925 55.764 54.840 -0.002 0.000 0.915 109 L CB 0.252 42.302 42.059 -0.015 0.000 1.160 109 L HN 0.668 nan 8.230 nan 0.000 0.494 110 L N 4.148 125.374 121.223 0.005 0.000 2.286 110 L HA 0.313 4.649 4.340 -0.007 0.000 0.203 110 L C 0.846 177.697 176.870 -0.032 0.000 1.068 110 L CA 0.097 54.936 54.840 -0.002 0.000 0.811 110 L CB 0.046 42.117 42.059 0.019 0.000 0.989 110 L HN 0.709 nan 8.230 nan 0.000 0.467 111 R N -0.779 119.692 120.500 -0.048 0.000 2.634 111 R HA 0.482 4.817 4.340 -0.007 0.000 0.263 111 R C -1.255 174.906 176.300 -0.232 0.000 1.060 111 R CA -0.335 55.656 56.100 -0.183 0.000 0.898 111 R CB 1.595 31.733 30.300 -0.271 0.000 1.253 111 R HN 0.002 nan 8.270 nan 0.000 0.461 112 G N 1.719 110.334 108.800 -0.308 0.000 2.454 112 G HA2 0.653 4.608 3.960 -0.007 0.000 0.329 112 G HA3 0.653 4.608 3.960 -0.007 0.000 0.329 112 G C -1.739 172.930 174.900 -0.386 0.000 1.177 112 G CA -0.408 44.584 45.100 -0.180 0.000 0.951 112 G HN 0.390 nan 8.290 nan 0.000 0.485 113 Y N -1.168 119.238 120.300 0.176 0.000 2.504 113 Y HA 0.583 5.129 4.550 -0.007 0.000 0.344 113 Y C -0.414 175.678 175.900 0.319 0.000 1.023 113 Y CA -0.864 57.355 58.100 0.198 0.000 1.020 113 Y CB 2.919 41.472 38.460 0.156 0.000 1.282 113 Y HN 0.800 nan 8.280 nan 0.000 0.454 114 H N 2.281 121.572 119.070 0.367 0.000 3.240 114 H HA 0.407 4.959 4.556 -0.007 0.000 0.329 114 H C -1.631 173.935 175.328 0.398 0.000 1.024 114 H CA -0.471 55.799 56.048 0.370 0.000 1.487 114 H CB 0.966 30.916 29.762 0.314 0.000 1.909 114 H HN 0.698 nan 8.280 nan 0.000 0.465 115 Q N 3.621 123.479 119.800 0.096 0.000 2.462 115 Q HA 0.438 4.774 4.340 -0.007 0.000 0.285 115 Q C -1.616 174.410 176.000 0.043 0.000 1.035 115 Q CA -1.176 54.786 55.803 0.265 0.000 0.799 115 Q CB 2.755 31.670 28.738 0.295 0.000 1.452 115 Q HN 0.630 nan 8.270 nan 0.000 0.404 116 H N -0.487 118.769 119.070 0.310 0.000 2.821 116 H HA 0.869 5.421 4.556 -0.007 0.000 0.373 116 H C -1.317 174.199 175.328 0.314 0.000 1.165 116 H CA -0.308 55.918 56.048 0.297 0.000 1.154 116 H CB 2.395 32.366 29.762 0.348 0.000 1.765 116 H HN 0.869 nan 8.280 nan 0.000 0.549 117 A N 1.686 124.743 122.820 0.395 0.000 2.449 117 A HA 0.543 4.858 4.320 -0.007 0.000 0.302 117 A C -2.043 175.739 177.584 0.330 0.000 1.048 117 A CA -0.632 51.609 52.037 0.339 0.000 0.708 117 A CB 1.149 20.287 19.000 0.230 0.000 1.274 117 A HN 0.582 nan 8.150 nan 0.000 0.410 118 Y N 1.373 121.760 120.300 0.145 0.000 2.350 118 Y HA 0.444 4.989 4.550 -0.007 0.000 0.338 118 Y C -0.163 175.759 175.900 0.036 0.000 0.961 118 Y CA -0.887 57.240 58.100 0.044 0.000 1.100 118 Y CB 1.162 39.601 38.460 -0.035 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.463 124.633 120.400 -0.383 0.000 2.751 119 D HA -0.189 4.446 4.640 -0.007 0.000 0.233 119 D C 1.155 177.377 176.300 -0.131 0.000 1.149 119 D CA 1.944 55.738 54.000 -0.344 0.000 0.682 119 D CB -1.173 39.306 40.800 -0.536 0.000 1.068 119 D HN 1.262 nan 8.370 nan 0.000 0.429 120 G N -0.874 107.906 108.800 -0.033 0.000 2.159 120 G HA2 -0.350 3.605 3.960 -0.007 0.000 0.256 120 G HA3 -0.350 3.605 3.960 -0.007 0.000 0.256 120 G C 0.244 175.169 174.900 0.043 0.000 0.977 120 G CA 0.738 45.843 45.100 0.009 0.000 0.652 120 G HN 0.496 nan 8.290 nan 0.000 0.531 121 K N 0.553 120.996 120.400 0.072 0.000 2.318 121 K HA 0.427 4.742 4.320 -0.007 0.000 0.249 121 K C -0.835 175.876 176.600 0.185 0.000 0.942 121 K CA -1.156 55.195 56.287 0.106 0.000 0.808 121 K CB 1.366 33.916 32.500 0.083 0.000 1.189 121 K HN 0.024 nan 8.250 nan 0.000 0.428 122 D N 1.382 121.888 120.400 0.177 0.000 2.571 122 D HA -0.123 4.512 4.640 -0.007 0.000 0.231 122 D C 0.024 176.498 176.300 0.290 0.000 1.133 122 D CA 0.846 54.978 54.000 0.220 0.000 0.862 122 D CB 0.366 41.266 40.800 0.167 0.000 1.179 122 D HN 0.492 nan 8.370 nan 0.000 0.474 123 Y N 2.443 122.868 120.300 0.207 0.000 2.891 123 Y HA 0.402 4.948 4.550 -0.008 0.000 0.228 123 Y C 0.093 176.085 175.900 0.154 0.000 1.000 123 Y CA -0.011 58.208 58.100 0.197 0.000 1.491 123 Y CB 0.585 39.175 38.460 0.217 0.000 1.394 123 Y HN 0.415 nan 8.280 nan 0.000 0.477 124 I N 0.914 121.610 120.570 0.209 0.000 2.722 124 I HA 0.674 4.839 4.170 -0.007 0.000 0.295 124 I C -1.792 174.595 176.117 0.451 0.000 1.161 124 I CA -1.060 60.334 61.300 0.156 0.000 1.032 124 I CB 2.061 40.004 38.000 -0.094 0.000 1.244 124 I HN 0.235 nan 8.210 nan 0.000 0.421 125 A N 6.394 129.505 122.820 0.486 0.000 2.422 125 A HA 0.634 4.950 4.320 -0.007 0.000 0.302 125 A C -1.541 176.377 177.584 0.557 0.000 1.041 125 A CA -0.538 51.810 52.037 0.519 0.000 0.708 125 A CB 1.606 20.804 19.000 0.330 0.000 1.257 125 A HN 0.633 nan 8.150 nan 0.000 0.414 126 L N 2.358 123.844 121.223 0.439 0.000 2.410 126 L HA 0.224 4.560 4.340 -0.007 0.000 0.273 126 L C 0.166 177.007 176.870 -0.047 0.000 1.144 126 L CA 0.121 54.884 54.840 -0.128 0.000 0.863 126 L CB -0.101 41.835 42.059 -0.205 0.000 1.140 126 L HN 0.717 nan 8.230 nan 0.000 0.463 127 N N 3.103 121.718 118.700 -0.141 0.000 2.354 127 N HA -0.023 4.713 4.740 -0.007 0.000 0.246 127 N C 0.764 176.212 175.510 -0.103 0.000 1.285 127 N CA -0.086 52.922 53.050 -0.070 0.000 0.925 127 N CB 0.389 38.836 38.487 -0.067 0.000 1.174 127 N HN 0.715 nan 8.380 nan 0.000 0.478 128 E N 0.163 120.315 120.200 -0.080 0.000 2.204 128 E HA -0.218 4.128 4.350 -0.007 0.000 0.195 128 E C 0.316 176.849 176.600 -0.111 0.000 0.990 128 E CA 1.144 57.477 56.400 -0.112 0.000 0.821 128 E CB 0.055 29.703 29.700 -0.086 0.000 0.750 128 E HN 0.557 nan 8.360 nan 0.000 0.477 129 D N 0.357 120.697 120.400 -0.099 0.000 2.309 129 D HA -0.206 4.429 4.640 -0.007 0.000 0.212 129 D C 1.099 177.328 176.300 -0.117 0.000 0.968 129 D CA 0.621 54.564 54.000 -0.095 0.000 0.882 129 D CB -0.451 40.300 40.800 -0.081 0.000 0.918 129 D HN 0.394 nan 8.370 nan 0.000 0.503 130 L N -0.935 120.194 121.223 -0.156 0.000 4.001 130 L HA -0.247 4.088 4.340 -0.007 0.000 0.413 130 L C 0.455 177.201 176.870 -0.206 0.000 1.185 130 L CA 0.586 55.319 54.840 -0.179 0.000 0.963 130 L CB -2.461 39.530 42.059 -0.113 0.000 1.976 130 L HN 0.104 nan 8.230 nan 0.000 0.939 131 S N -2.499 113.059 115.700 -0.237 0.000 2.648 131 S HA 0.172 4.637 4.470 -0.007 0.000 0.270 131 S C 0.460 174.916 174.600 -0.241 0.000 1.082 131 S CA 0.352 58.438 58.200 -0.191 0.000 1.116 131 S CB 1.140 64.277 63.200 -0.104 0.000 1.040 131 S HN 0.632 nan 8.310 nan 0.000 0.572 132 S N -0.157 115.352 115.700 -0.318 0.000 2.704 132 S HA 0.818 5.284 4.470 -0.007 0.000 0.296 132 S C -1.879 172.467 174.600 -0.424 0.000 1.138 132 S CA -0.872 57.175 58.200 -0.254 0.000 0.875 132 S CB 1.221 64.384 63.200 -0.062 0.000 1.151 132 S HN 0.359 nan 8.310 nan 0.000 0.500 133 W N 0.019 121.362 121.300 0.073 0.000 2.781 133 W HA 0.606 5.262 4.660 -0.007 0.000 0.345 133 W C -0.616 175.936 176.519 0.054 0.000 1.085 133 W CA -0.568 56.830 57.345 0.089 0.000 1.198 133 W CB 2.203 31.721 29.460 0.096 0.000 1.423 133 W HN 0.581 nan 8.180 nan 0.000 0.532 134 T N 2.488 117.232 114.554 0.315 0.000 2.788 134 T HA 0.614 4.960 4.350 -0.007 0.000 0.296 134 T C -0.282 174.508 174.700 0.149 0.000 1.009 134 T CA -0.436 61.776 62.100 0.186 0.000 0.949 134 T CB 0.631 69.583 68.868 0.140 0.000 0.946 134 T HN 0.478 nan 8.240 nan 0.000 0.453 135 A N 2.217 125.068 122.820 0.052 0.000 2.290 135 A HA 0.748 5.064 4.320 -0.007 0.000 0.310 135 A C 1.325 178.873 177.584 -0.061 0.000 1.202 135 A CA -0.582 51.406 52.037 -0.082 0.000 0.837 135 A CB 0.521 19.426 19.000 -0.158 0.000 1.139 135 A HN 0.940 nan 8.150 nan 0.000 0.509 136 A N 2.000 124.771 122.820 -0.082 0.000 2.067 136 A HA 0.340 4.655 4.320 -0.007 0.000 0.217 136 A C 0.599 178.183 177.584 0.001 0.000 1.156 136 A CA 1.643 53.678 52.037 -0.002 0.000 0.683 136 A CB -0.357 18.675 19.000 0.054 0.000 0.808 136 A HN 0.987 nan 8.150 nan 0.000 0.455 137 D N -4.982 115.389 120.400 -0.048 0.000 2.713 137 D HA 0.197 4.832 4.640 -0.007 0.000 0.306 137 D C 0.541 176.785 176.300 -0.094 0.000 1.299 137 D CA 0.279 54.270 54.000 -0.014 0.000 0.823 137 D CB -0.189 40.671 40.800 0.100 0.000 1.353 137 D HN -0.038 nan 8.370 nan 0.000 0.447 138 T N -3.105 111.399 114.554 -0.084 0.000 2.962 138 T HA 0.090 4.435 4.350 -0.007 0.000 0.270 138 T C 1.821 176.366 174.700 -0.258 0.000 1.088 138 T CA 1.276 63.287 62.100 -0.148 0.000 1.127 138 T CB -0.532 68.266 68.868 -0.116 0.000 0.883 138 T HN 0.584 nan 8.240 nan 0.000 0.493 139 A N 2.040 124.687 122.820 -0.288 0.000 1.855 139 A HA 0.401 4.716 4.320 -0.007 0.000 0.215 139 A C 2.832 180.184 177.584 -0.386 0.000 1.191 139 A CA 1.616 53.387 52.037 -0.443 0.000 0.613 139 A CB -1.435 17.182 19.000 -0.639 0.000 0.829 139 A HN 0.718 nan 8.150 nan 0.000 0.442 140 A N -0.735 121.818 122.820 -0.444 0.000 2.019 140 A HA -0.195 4.120 4.320 -0.007 0.000 0.219 140 A C 2.038 179.318 177.584 -0.507 0.000 1.164 140 A CA 1.601 53.154 52.037 -0.807 0.000 0.644 140 A CB -0.556 17.771 19.000 -1.122 0.000 0.805 140 A HN 0.679 nan 8.150 nan 0.000 0.449 141 Q N -0.598 118.986 119.800 -0.360 0.000 2.226 141 Q HA -0.129 4.206 4.340 -0.007 0.000 0.204 141 Q C 1.795 177.607 176.000 -0.312 0.000 0.975 141 Q CA 1.072 56.706 55.803 -0.281 0.000 0.866 141 Q CB -0.241 28.376 28.738 -0.202 0.000 0.915 141 Q HN 0.615 nan 8.270 nan 0.000 0.440 142 I N 0.355 120.686 120.570 -0.398 0.000 2.179 142 I HA -0.216 3.950 4.170 -0.007 0.000 0.242 142 I C 2.128 178.033 176.117 -0.353 0.000 1.088 142 I CA 1.492 62.541 61.300 -0.420 0.000 1.357 142 I CB -1.527 36.039 38.000 -0.724 0.000 1.051 142 I HN 0.184 nan 8.210 nan 0.000 0.409 143 T N 0.554 114.878 114.554 -0.383 0.000 2.684 143 T HA -0.270 4.076 4.350 -0.007 0.000 0.267 143 T C 1.869 176.130 174.700 -0.731 0.000 1.036 143 T CA 1.724 63.474 62.100 -0.583 0.000 1.148 143 T CB -0.296 68.152 68.868 -0.700 0.000 0.863 143 T HN 0.393 nan 8.240 nan 0.000 0.436 144 Q N 0.784 120.233 119.800 -0.585 0.000 2.061 144 Q HA -0.185 4.150 4.340 -0.007 0.000 0.204 144 Q C 2.444 178.290 176.000 -0.256 0.000 0.984 144 Q CA 1.503 57.022 55.803 -0.473 0.000 0.846 144 Q CB -0.055 28.519 28.738 -0.272 0.000 0.902 144 Q HN 0.466 nan 8.270 nan 0.000 0.421 145 R N 0.071 120.454 120.500 -0.195 0.000 2.091 145 R HA -0.115 4.220 4.340 -0.007 0.000 0.238 145 R C 2.433 178.702 176.300 -0.052 0.000 1.136 145 R CA 1.734 57.775 56.100 -0.099 0.000 0.959 145 R CB -0.113 30.124 30.300 -0.106 0.000 0.856 145 R HN 0.211 nan 8.270 nan 0.000 0.437 146 K N -0.622 119.732 120.400 -0.078 0.000 2.057 146 K HA -0.155 4.161 4.320 -0.007 0.000 0.207 146 K C 1.769 178.487 176.600 0.197 0.000 1.049 146 K CA 1.193 57.505 56.287 0.042 0.000 0.931 146 K CB -0.055 32.475 32.500 0.051 0.000 0.714 146 K HN 0.235 nan 8.250 nan 0.000 0.440 147 W N 1.785 122.969 121.300 -0.193 0.000 2.518 147 W HA 0.011 4.666 4.660 -0.008 0.000 0.273 147 W C 1.725 178.220 176.519 -0.040 0.000 1.247 147 W CA 0.232 57.457 57.345 -0.200 0.000 1.288 147 W CB -0.505 28.642 29.460 -0.521 0.000 1.107 147 W HN 0.190 nan 8.180 nan 0.000 0.586 148 E N 0.103 120.414 120.200 0.186 0.000 2.072 148 E HA -0.136 4.210 4.350 -0.007 0.000 0.191 148 E C 2.352 179.028 176.600 0.127 0.000 0.985 148 E CA 1.487 58.005 56.400 0.196 0.000 0.801 148 E CB -0.391 29.399 29.700 0.149 0.000 0.750 148 E HN 0.100 nan 8.360 nan 0.000 0.452 149 A N 1.237 124.111 122.820 0.089 0.000 1.933 149 A HA -0.079 4.237 4.320 -0.007 0.000 0.218 149 A C 2.242 179.860 177.584 0.056 0.000 1.175 149 A CA 1.645 53.717 52.037 0.059 0.000 0.628 149 A CB -0.393 18.631 19.000 0.041 0.000 0.814 149 A HN 0.272 nan 8.150 nan 0.000 0.444 150 A N -1.687 121.174 122.820 0.067 0.000 2.251 150 A HA 0.327 4.643 4.320 -0.007 0.000 0.209 150 A C 1.031 178.628 177.584 0.021 0.000 1.187 150 A CA 0.330 52.384 52.037 0.029 0.000 0.823 150 A CB -0.310 18.692 19.000 0.003 0.000 0.846 150 A HN 0.468 nan 8.150 nan 0.000 0.486 151 R N -1.454 119.086 120.500 0.066 0.000 3.416 151 R HA -0.163 4.173 4.340 -0.007 0.000 0.263 151 R C 0.684 177.013 176.300 0.049 0.000 1.053 151 R CA 0.438 56.581 56.100 0.070 0.000 0.705 151 R CB -2.414 27.907 30.300 0.036 0.000 1.124 151 R HN 0.341 nan 8.270 nan 0.000 0.444 152 V N -0.346 119.610 119.914 0.070 0.000 2.343 152 V HA -0.305 3.810 4.120 -0.007 0.000 0.247 152 V C 2.651 178.794 176.094 0.082 0.000 1.051 152 V CA 2.346 64.634 62.300 -0.019 0.000 1.036 152 V CB -0.489 31.205 31.823 -0.214 0.000 0.654 152 V HN 0.698 nan 8.190 nan 0.000 0.451 153 A N 0.002 122.969 122.820 0.245 0.000 1.908 153 A HA -0.275 4.041 4.320 -0.007 0.000 0.218 153 A C 2.105 179.666 177.584 -0.039 0.000 1.181 153 A CA 2.136 54.189 52.037 0.028 0.000 0.627 153 A CB -0.525 18.389 19.000 -0.144 0.000 0.818 153 A HN 0.572 nan 8.150 nan 0.000 0.445 154 E N -0.354 119.842 120.200 -0.006 0.000 2.110 154 E HA -0.173 4.173 4.350 -0.007 0.000 0.193 154 E C 2.265 178.852 176.600 -0.021 0.000 0.988 154 E CA 1.366 57.755 56.400 -0.017 0.000 0.804 154 E CB -0.120 29.578 29.700 -0.003 0.000 0.745 154 E HN 0.535 nan 8.360 nan 0.000 0.458 155 Q N -0.186 119.595 119.800 -0.033 0.000 2.137 155 Q HA 0.020 4.356 4.340 -0.007 0.000 0.198 155 Q C 2.330 178.308 176.000 -0.036 0.000 0.960 155 Q CA 0.771 56.549 55.803 -0.042 0.000 0.847 155 Q CB -0.095 28.590 28.738 -0.088 0.000 0.915 155 Q HN 0.358 nan 8.270 nan 0.000 0.448 156 L N 0.170 121.353 121.223 -0.068 0.000 2.046 156 L HA -0.146 4.189 4.340 -0.007 0.000 0.208 156 L C 2.688 179.582 176.870 0.040 0.000 1.077 156 L CA 1.217 56.029 54.840 -0.047 0.000 0.747 156 L CB -0.487 41.492 42.059 -0.134 0.000 0.896 156 L HN 0.188 nan 8.230 nan 0.000 0.432 157 R N 0.610 121.104 120.500 -0.010 0.000 2.083 157 R HA -0.219 4.117 4.340 -0.007 0.000 0.237 157 R C 2.328 178.641 176.300 0.021 0.000 1.137 157 R CA 1.675 57.771 56.100 -0.006 0.000 0.951 157 R CB -0.278 30.000 30.300 -0.038 0.000 0.851 157 R HN 0.344 nan 8.270 nan 0.000 0.434 158 A N 0.074 122.912 122.820 0.030 0.000 1.902 158 A HA -0.232 4.084 4.320 -0.007 0.000 0.217 158 A C 2.036 179.665 177.584 0.075 0.000 1.181 158 A CA 1.470 53.530 52.037 0.039 0.000 0.623 158 A CB -0.898 18.123 19.000 0.035 0.000 0.818 158 A HN 0.667 nan 8.150 nan 0.000 0.443 159 Y N 0.440 120.738 120.300 -0.004 0.000 2.163 159 Y HA -0.118 4.428 4.550 -0.007 0.000 0.288 159 Y C 1.920 177.863 175.900 0.072 0.000 1.136 159 Y CA 1.859 59.975 58.100 0.027 0.000 1.147 159 Y CB -0.337 38.114 38.460 -0.014 0.000 0.987 159 Y HN 0.194 nan 8.280 nan 0.000 0.509 160 L N 0.593 121.821 121.223 0.008 0.000 2.083 160 L HA -0.188 4.148 4.340 -0.007 0.000 0.209 160 L C 2.482 179.304 176.870 -0.080 0.000 1.083 160 L CA 1.993 56.806 54.840 -0.044 0.000 0.752 160 L CB -0.671 41.453 42.059 0.109 0.000 0.899 160 L HN 0.439 nan 8.230 nan 0.000 0.433 161 E N -0.290 119.880 120.200 -0.050 0.000 2.385 161 E HA -0.001 4.344 4.350 -0.007 0.000 0.194 161 E C 1.648 178.218 176.600 -0.051 0.000 1.013 161 E CA 0.746 57.121 56.400 -0.042 0.000 0.866 161 E CB 0.136 29.820 29.700 -0.027 0.000 0.832 161 E HN 0.360 nan 8.360 nan 0.000 0.500 162 G N 1.469 110.228 108.800 -0.067 0.000 2.601 162 G HA2 -0.032 3.924 3.960 -0.007 0.000 0.214 162 G HA3 -0.032 3.924 3.960 -0.007 0.000 0.214 162 G C 1.142 176.010 174.900 -0.053 0.000 2.067 162 G CA 0.084 45.159 45.100 -0.041 0.000 0.774 162 G HN 0.114 nan 8.290 nan 0.000 0.729 163 E N -0.478 119.700 120.200 -0.037 0.000 2.097 163 E HA -0.207 4.139 4.350 -0.007 0.000 0.196 163 E C 2.462 179.066 176.600 0.007 0.000 1.000 163 E CA 1.250 57.710 56.400 0.100 0.000 0.804 163 E CB -0.280 29.547 29.700 0.210 0.000 0.740 163 E HN 0.329 nan 8.360 nan 0.000 0.454 164 c N 0.612 118.958 118.600 -0.422 0.000 2.413 164 c HA -0.139 4.426 4.570 -0.007 0.000 0.276 164 c C 2.933 177.022 174.090 -0.001 0.000 1.236 164 c CA 1.313 57.498 56.329 -0.241 0.000 1.735 164 c CB -0.941 41.361 42.510 -0.346 0.000 2.031 164 c HN 0.445 nan 8.230 nan 0.000 0.474 165 V N -0.087 119.802 119.914 -0.041 0.000 2.427 165 V HA -0.057 4.059 4.120 -0.007 0.000 0.248 165 V C 2.353 178.421 176.094 -0.044 0.000 1.051 165 V CA 2.298 64.587 62.300 -0.018 0.000 1.048 165 V CB -0.938 30.870 31.823 -0.026 0.000 0.666 165 V HN 0.478 nan 8.190 nan 0.000 0.456 166 E N -0.147 120.021 120.200 -0.055 0.000 2.107 166 E HA -0.140 4.205 4.350 -0.007 0.000 0.191 166 E C 1.811 178.249 176.600 -0.270 0.000 0.982 166 E CA 1.668 57.977 56.400 -0.152 0.000 0.809 166 E CB -0.439 29.162 29.700 -0.166 0.000 0.756 166 E HN 0.861 nan 8.360 nan 0.000 0.459 167 W N 0.953 122.126 121.300 -0.210 0.000 2.388 167 W HA -0.075 4.581 4.660 -0.008 0.000 0.294 167 W C 2.214 178.332 176.519 -0.668 0.000 1.212 167 W CA 0.321 57.408 57.345 -0.431 0.000 1.271 167 W CB -0.613 28.687 29.460 -0.267 0.000 1.126 167 W HN 0.097 nan 8.180 nan 0.000 0.535 168 L N 1.243 122.400 121.223 -0.111 0.000 2.042 168 L HA -0.181 4.155 4.340 -0.007 0.000 0.210 168 L C 2.249 179.018 176.870 -0.169 0.000 1.076 168 L CA 1.938 56.735 54.840 -0.071 0.000 0.749 168 L CB -0.837 41.246 42.059 0.040 0.000 0.893 168 L HN -0.045 nan 8.230 nan 0.000 0.432 169 R N -0.874 119.520 120.500 -0.177 0.000 2.096 169 R HA -0.159 4.176 4.340 -0.007 0.000 0.235 169 R C 2.420 178.581 176.300 -0.231 0.000 1.127 169 R CA 1.421 57.409 56.100 -0.187 0.000 0.968 169 R CB -0.457 29.753 30.300 -0.149 0.000 0.861 169 R HN 0.425 nan 8.270 nan 0.000 0.440 170 R N 0.332 120.644 120.500 -0.313 0.000 2.073 170 R HA -0.190 4.146 4.340 -0.007 0.000 0.234 170 R C 1.712 177.919 176.300 -0.156 0.000 1.134 170 R CA 1.667 57.590 56.100 -0.294 0.000 0.952 170 R CB -0.270 29.754 30.300 -0.461 0.000 0.850 170 R HN 0.176 nan 8.270 nan 0.000 0.433 171 Y N 0.979 121.193 120.300 -0.143 0.000 2.181 171 Y HA -0.153 4.393 4.550 -0.008 0.000 0.288 171 Y C 2.203 177.751 175.900 -0.586 0.000 1.146 171 Y CA 0.836 58.747 58.100 -0.316 0.000 1.164 171 Y CB -0.708 37.540 38.460 -0.352 0.000 0.982 171 Y HN 0.061 nan 8.280 nan 0.000 0.515 172 L N -0.377 120.649 121.223 -0.328 0.000 2.083 172 L HA -0.205 4.131 4.340 -0.007 0.000 0.209 172 L C 2.499 179.179 176.870 -0.316 0.000 1.083 172 L CA 1.726 56.317 54.840 -0.415 0.000 0.752 172 L CB -0.397 41.411 42.059 -0.418 0.000 0.899 172 L HN 0.134 nan 8.230 nan 0.000 0.433 173 E N 0.558 120.626 120.200 -0.221 0.000 2.046 173 E HA -0.184 4.161 4.350 -0.007 0.000 0.190 173 E C 1.920 178.445 176.600 -0.125 0.000 0.982 173 E CA 1.388 57.697 56.400 -0.151 0.000 0.800 173 E CB -0.069 29.559 29.700 -0.119 0.000 0.756 173 E HN 0.287 nan 8.360 nan 0.000 0.449 174 N N -0.120 118.521 118.700 -0.097 0.000 2.223 174 N HA -0.064 4.672 4.740 -0.007 0.000 0.185 174 N C 1.292 176.780 175.510 -0.037 0.000 1.016 174 N CA 1.413 54.462 53.050 -0.002 0.000 0.863 174 N CB -0.444 38.122 38.487 0.133 0.000 0.983 174 N HN 0.288 nan 8.380 nan 0.000 0.429 175 G N 0.863 109.466 108.800 -0.329 0.000 3.448 175 G HA2 -0.021 3.934 3.960 -0.007 0.000 0.261 175 G HA3 -0.021 3.934 3.960 -0.007 0.000 0.261 175 G C 1.177 175.877 174.900 -0.333 0.000 1.173 175 G CA -0.251 44.513 45.100 -0.561 0.000 0.835 175 G HN 0.394 nan 8.290 nan 0.000 0.534 176 K N 0.425 120.710 120.400 -0.192 0.000 2.280 176 K HA -0.078 4.238 4.320 -0.007 0.000 0.202 176 K C 1.701 178.260 176.600 -0.068 0.000 1.047 176 K CA 1.290 57.499 56.287 -0.131 0.000 0.942 176 K CB -0.059 32.387 32.500 -0.090 0.000 0.739 176 K HN 0.388 nan 8.250 nan 0.000 0.457 177 E N 1.337 121.514 120.200 -0.038 0.000 2.110 177 E HA -0.192 4.153 4.350 -0.007 0.000 0.193 177 E C 1.420 178.018 176.600 -0.004 0.000 0.988 177 E CA 2.098 58.496 56.400 -0.003 0.000 0.804 177 E CB 0.109 29.823 29.700 0.023 0.000 0.745 177 E HN 0.635 nan 8.360 nan 0.000 0.458 178 T N -2.070 112.470 114.554 -0.024 0.000 3.085 178 T HA 0.125 4.470 4.350 -0.007 0.000 0.241 178 T C 2.028 176.694 174.700 -0.057 0.000 0.988 178 T CA -0.057 62.020 62.100 -0.039 0.000 1.117 178 T CB -0.502 68.368 68.868 0.004 0.000 0.978 178 T HN 0.077 nan 8.240 nan 0.000 0.454 179 L N 0.898 122.061 121.223 -0.101 0.000 2.191 179 L HA 0.059 4.394 4.340 -0.007 0.000 0.212 179 L C 2.225 179.141 176.870 0.077 0.000 1.103 179 L CA 1.227 56.038 54.840 -0.048 0.000 0.769 179 L CB -0.563 41.319 42.059 -0.295 0.000 0.908 179 L HN 0.356 nan 8.230 nan 0.000 0.438 180 Q N -0.181 119.633 119.800 0.024 0.000 2.211 180 Q HA 0.168 4.504 4.340 -0.007 0.000 0.231 180 Q C 0.084 176.150 176.000 0.110 0.000 0.865 180 Q CA -0.089 55.768 55.803 0.090 0.000 0.997 180 Q CB 0.611 29.359 28.738 0.017 0.000 1.101 180 Q HN 0.231 nan 8.270 nan 0.000 0.468 181 R N 0.758 121.338 120.500 0.133 0.000 2.439 181 R HA 0.589 4.925 4.340 -0.007 0.000 0.310 181 R C -1.391 175.062 176.300 0.255 0.000 0.955 181 R CA -0.280 55.906 56.100 0.143 0.000 0.853 181 R CB 1.298 31.651 30.300 0.088 0.000 1.171 181 R HN 0.091 nan 8.270 nan 0.000 0.449 182 A N 3.888 126.861 122.820 0.253 0.000 2.301 182 A HA 0.310 4.625 4.320 -0.007 0.000 0.298 182 A C -0.904 176.870 177.584 0.317 0.000 1.185 182 A CA -0.616 51.628 52.037 0.346 0.000 0.830 182 A CB 0.673 19.829 19.000 0.261 0.000 1.112 182 A HN 0.718 nan 8.150 nan 0.000 0.508 183 D N 4.495 125.127 120.400 0.387 0.000 2.329 183 D HA 0.383 5.019 4.640 -0.007 0.000 0.232 183 D C -2.432 174.009 176.300 0.235 0.000 1.088 183 D CA -0.983 53.179 54.000 0.271 0.000 0.835 183 D CB 1.603 42.552 40.800 0.248 0.000 1.078 183 D HN 0.319 nan 8.370 nan 0.000 0.495 184 P HA 0.194 nan 4.420 nan 0.000 0.274 184 P C -2.620 174.678 177.300 -0.004 0.000 1.237 184 P CA -1.380 61.748 63.100 0.046 0.000 0.793 184 P CB 0.057 31.813 31.700 0.094 0.000 0.977 185 P HA 0.164 nan 4.420 nan 0.000 0.275 185 P C -0.541 176.813 177.300 0.090 0.000 1.227 185 P CA 0.024 63.151 63.100 0.046 0.000 0.781 185 P CB 0.566 32.188 31.700 -0.131 0.000 0.906 186 K N 1.570 122.062 120.400 0.154 0.000 2.258 186 K HA 0.391 4.707 4.320 -0.007 0.000 0.284 186 K C 0.513 177.240 176.600 0.210 0.000 1.051 186 K CA -0.248 56.127 56.287 0.146 0.000 0.923 186 K CB 0.414 32.991 32.500 0.129 0.000 1.046 186 K HN 0.491 nan 8.250 nan 0.000 0.474 187 T N 0.414 115.084 114.554 0.193 0.000 2.863 187 T HA 0.492 4.838 4.350 -0.007 0.000 0.285 187 T C -0.666 174.223 174.700 0.315 0.000 1.009 187 T CA -0.953 61.283 62.100 0.227 0.000 0.989 187 T CB 1.346 70.278 68.868 0.107 0.000 1.004 187 T HN 0.816 nan 8.240 nan 0.000 0.455 188 H N -0.481 118.710 119.070 0.201 0.000 3.003 188 H HA 0.630 5.178 4.556 -0.013 0.000 0.327 188 H C -2.161 173.374 175.328 0.345 0.000 1.353 188 H CA -0.978 55.194 56.048 0.206 0.000 1.142 188 H CB 1.033 30.876 29.762 0.135 0.000 1.864 188 H HN 0.569 nan 8.280 nan 0.000 0.529 189 V N 2.018 122.127 119.914 0.325 0.000 2.495 189 V HA 0.457 4.573 4.120 -0.007 0.000 0.298 189 V C 0.365 176.725 176.094 0.444 0.000 1.031 189 V CA -0.200 62.321 62.300 0.368 0.000 0.871 189 V CB 1.497 33.591 31.823 0.452 0.000 0.988 189 V HN 1.040 nan 8.190 nan 0.000 0.432 190 T N 0.387 115.162 114.554 0.369 0.000 2.932 190 T HA 0.569 4.914 4.350 -0.007 0.000 0.289 190 T C -0.778 173.826 174.700 -0.160 0.000 1.039 190 T CA -0.656 61.577 62.100 0.220 0.000 1.024 190 T CB 1.974 71.051 68.868 0.349 0.000 1.090 190 T HN 0.728 nan 8.240 nan 0.000 0.496 191 H N 0.949 119.648 119.070 -0.619 0.000 2.609 191 H HA 0.298 4.850 4.556 -0.007 0.000 0.344 191 H C -1.217 173.601 175.328 -0.849 0.000 1.040 191 H CA -0.558 54.990 56.048 -0.834 0.000 1.216 191 H CB 1.020 30.075 29.762 -1.178 0.000 1.529 191 H HN 0.754 nan 8.280 nan 0.000 0.519 192 H N 5.828 124.618 119.070 -0.466 0.000 2.866 192 H HA 0.223 4.777 4.556 -0.004 0.000 0.287 192 H C -2.556 172.569 175.328 -0.338 0.000 1.106 192 H CA -1.804 54.081 56.048 -0.272 0.000 1.396 192 H CB 1.345 30.977 29.762 -0.217 0.000 1.469 192 H HN 0.433 nan 8.280 nan 0.000 0.500 193 P HA 0.005 nan 4.420 nan 0.000 0.262 193 P C 0.776 178.019 177.300 -0.095 0.000 1.182 193 P CA 0.425 63.443 63.100 -0.136 0.000 0.761 193 P CB 1.083 32.768 31.700 -0.026 0.000 0.795 194 I N 0.695 121.201 120.570 -0.107 0.000 2.810 194 I HA 0.003 4.168 4.170 -0.007 0.000 0.262 194 I C 1.129 177.225 176.117 -0.034 0.000 1.131 194 I CA 0.880 62.139 61.300 -0.068 0.000 1.453 194 I CB 0.141 38.094 38.000 -0.078 0.000 1.161 194 I HN 0.439 nan 8.210 nan 0.000 0.444 195 S N -1.619 114.061 115.700 -0.034 0.000 2.757 195 S HA 0.235 4.701 4.470 -0.007 0.000 0.285 195 S C -0.324 174.219 174.600 -0.096 0.000 1.196 195 S CA -0.730 57.457 58.200 -0.023 0.000 0.856 195 S CB 0.995 64.242 63.200 0.078 0.000 1.212 195 S HN -0.024 nan 8.310 nan 0.000 0.516 196 D N 0.298 120.563 120.400 -0.224 0.000 2.350 196 D HA 0.008 4.644 4.640 -0.007 0.000 0.216 196 D C 1.033 177.103 176.300 -0.384 0.000 0.968 196 D CA 1.045 54.853 54.000 -0.321 0.000 0.894 196 D CB -0.235 40.336 40.800 -0.381 0.000 0.909 196 D HN 0.555 nan 8.370 nan 0.000 0.520 197 H N 0.103 119.161 119.070 -0.019 0.000 2.595 197 H HA 0.181 4.732 4.556 -0.008 0.000 0.265 197 H C 0.640 175.944 175.328 -0.041 0.000 0.953 197 H CA 0.488 56.523 56.048 -0.022 0.000 1.197 197 H CB 1.168 30.917 29.762 -0.022 0.000 1.438 197 H HN 0.370 nan 8.280 nan 0.000 0.531 198 E N -0.143 120.070 120.200 0.020 0.000 2.409 198 E HA 0.685 5.030 4.350 -0.007 0.000 0.280 198 E C -1.676 174.832 176.600 -0.153 0.000 1.079 198 E CA -1.167 55.195 56.400 -0.063 0.000 0.840 198 E CB 1.905 31.573 29.700 -0.052 0.000 1.309 198 E HN 0.047 nan 8.360 nan 0.000 0.447 199 A N 0.799 123.452 122.820 -0.278 0.000 2.587 199 A HA 0.687 5.002 4.320 -0.007 0.000 0.293 199 A C -0.908 176.390 177.584 -0.478 0.000 1.087 199 A CA -0.720 51.046 52.037 -0.451 0.000 0.692 199 A CB 2.080 20.552 19.000 -0.881 0.000 1.291 199 A HN 0.453 nan 8.150 nan 0.000 0.407 200 T N 1.933 116.229 114.554 -0.430 0.000 2.806 200 T HA 0.507 4.852 4.350 -0.007 0.000 0.290 200 T C -0.201 174.227 174.700 -0.454 0.000 0.966 200 T CA 0.071 61.943 62.100 -0.380 0.000 1.060 200 T CB 0.086 68.811 68.868 -0.238 0.000 0.927 200 T HN 0.397 nan 8.240 nan 0.000 0.485 201 L N 3.851 124.764 121.223 -0.517 0.000 2.275 201 L HA 0.549 4.884 4.340 -0.007 0.000 0.288 201 L C 0.504 177.279 176.870 -0.158 0.000 1.046 201 L CA -0.643 53.955 54.840 -0.404 0.000 0.805 201 L CB 1.120 42.811 42.059 -0.614 0.000 1.193 201 L HN 0.429 nan 8.230 nan 0.000 0.426 202 R N 2.911 123.441 120.500 0.050 0.000 2.393 202 R HA 0.391 4.726 4.340 -0.007 0.000 0.315 202 R C -1.262 175.087 176.300 0.082 0.000 0.952 202 R CA -0.448 55.633 56.100 -0.032 0.000 0.842 202 R CB 1.578 31.628 30.300 -0.416 0.000 1.163 202 R HN 0.689 nan 8.270 nan 0.000 0.450 203 C N 6.724 126.124 119.300 0.167 0.000 2.285 203 C HA 0.545 5.000 4.460 -0.007 0.000 0.335 203 C C -0.940 174.003 174.990 -0.078 0.000 1.267 203 C CA -0.648 58.386 59.018 0.028 0.000 1.762 203 C CB -0.650 26.932 27.740 -0.263 0.000 2.365 203 C HN 0.875 nan 8.230 nan 0.000 0.527 204 W N 4.313 125.582 121.300 -0.053 0.000 2.496 204 W HA 0.621 5.271 4.660 -0.016 0.000 0.327 204 W C -0.007 176.563 176.519 0.085 0.000 1.086 204 W CA -0.464 56.899 57.345 0.030 0.000 1.222 204 W CB 1.331 30.698 29.460 -0.157 0.000 1.304 204 W HN 0.894 nan 8.180 nan 0.000 0.547 205 A N 4.246 127.322 122.820 0.427 0.000 2.332 205 A HA 0.869 5.185 4.320 -0.007 0.000 0.300 205 A C -1.421 176.518 177.584 0.592 0.000 1.153 205 A CA -0.597 51.657 52.037 0.361 0.000 0.764 205 A CB 0.546 19.600 19.000 0.090 0.000 1.174 205 A HN 0.693 nan 8.150 nan 0.000 0.467 206 L N 1.339 122.861 121.223 0.498 0.000 2.388 206 L HA 0.729 5.064 4.340 -0.007 0.000 0.264 206 L C 1.136 178.184 176.870 0.296 0.000 0.998 206 L CA -0.234 54.836 54.840 0.382 0.000 0.817 206 L CB 2.190 44.418 42.059 0.281 0.000 1.338 206 L HN 1.264 nan 8.230 nan 0.000 0.414 207 G N 1.611 110.486 108.800 0.125 0.000 2.160 207 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.251 207 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.251 207 G C -0.262 174.716 174.900 0.130 0.000 1.008 207 G CA 0.547 45.694 45.100 0.077 0.000 0.724 207 G HN 0.551 nan 8.290 nan 0.000 0.514 208 F N -1.255 118.760 119.950 0.109 0.000 2.399 208 F HA 0.857 5.380 4.527 -0.006 0.000 0.328 208 F C -0.197 175.803 175.800 0.333 0.000 1.084 208 F CA -2.586 55.450 58.000 0.060 0.000 1.053 208 F CB 1.172 40.010 39.000 -0.270 0.000 1.209 208 F HN 0.181 nan 8.300 nan 0.000 0.502 209 Y N 3.171 123.736 120.300 0.442 0.000 2.442 209 Y HA 0.485 5.030 4.550 -0.008 0.000 0.330 209 Y C -2.942 173.272 175.900 0.523 0.000 1.100 209 Y CA -2.346 56.045 58.100 0.485 0.000 1.034 209 Y CB 2.343 40.993 38.460 0.317 0.000 1.285 209 Y HN 0.527 nan 8.280 nan 0.000 0.440 210 P HA 0.233 nan 4.420 nan 0.000 0.289 210 P C -0.141 177.128 177.300 -0.051 0.000 1.299 210 P CA 0.320 63.012 63.100 -0.681 0.000 0.766 210 P CB 1.059 32.401 31.700 -0.597 0.000 1.226 211 A N -1.000 121.565 122.820 -0.425 0.000 2.014 211 A HA -0.097 4.218 4.320 -0.007 0.000 0.218 211 A C 1.145 178.715 177.584 -0.023 0.000 1.163 211 A CA 1.036 52.761 52.037 -0.520 0.000 0.652 211 A CB -1.140 17.107 19.000 -1.255 0.000 0.808 211 A HN 0.593 nan 8.150 nan 0.000 0.449 212 E N -0.047 120.093 120.200 -0.101 0.000 2.480 212 E HA 0.381 4.727 4.350 -0.007 0.000 0.258 212 E C -0.536 176.049 176.600 -0.025 0.000 0.984 212 E CA 0.482 56.831 56.400 -0.084 0.000 0.930 212 E CB 0.009 29.623 29.700 -0.145 0.000 0.936 212 E HN 0.411 nan 8.360 nan 0.000 0.466 213 I N 2.854 123.398 120.570 -0.043 0.000 2.947 213 I HA 0.681 4.846 4.170 -0.007 0.000 0.301 213 I C -0.781 175.284 176.117 -0.087 0.000 1.453 213 I CA 0.537 61.783 61.300 -0.091 0.000 0.984 213 I CB 1.734 39.547 38.000 -0.312 0.000 1.333 213 I HN 0.779 nan 8.210 nan 0.000 0.475 214 T N 4.340 118.841 114.554 -0.088 0.000 0.000 214 T HA 0.539 4.885 4.350 -0.007 0.000 0.000 214 T C -2.060 172.597 174.700 -0.072 0.000 0.000 214 T CA -0.570 nan 62.100 nan 0.000 0.000 214 T CB 0.668 69.507 68.868 -0.049 0.000 0.000 214 T HN 0.531 nan 8.240 nan 0.000 0.000 215 L N 2.423 123.608 121.223 -0.063 0.000 2.381 215 L HA 0.768 5.103 4.340 -0.007 0.000 0.274 215 L C -0.117 176.724 176.870 -0.047 0.000 0.988 215 L CA -0.818 53.977 54.840 -0.076 0.000 0.824 215 L CB 2.215 44.229 42.059 -0.076 0.000 1.263 215 L HN 1.095 nan 8.230 nan 0.000 0.410 216 T N -1.817 112.704 114.554 -0.055 0.000 2.909 216 T HA 0.520 4.866 4.350 -0.007 0.000 0.299 216 T C -1.293 173.415 174.700 0.013 0.000 1.073 216 T CA -0.691 61.421 62.100 0.020 0.000 0.999 216 T CB 1.340 70.226 68.868 0.030 0.000 1.098 216 T HN 0.363 nan 8.240 nan 0.000 0.477 217 W N 1.265 122.654 121.300 0.147 0.000 2.469 217 W HA 0.584 5.231 4.660 -0.022 0.000 0.320 217 W C 0.287 176.907 176.519 0.168 0.000 1.086 217 W CA -0.559 56.908 57.345 0.202 0.000 1.211 217 W CB 1.685 31.263 29.460 0.196 0.000 1.298 217 W HN 0.649 nan 8.180 nan 0.000 0.525 218 Q N 2.418 122.519 119.800 0.502 0.000 2.345 218 Q HA 0.518 4.853 4.340 -0.007 0.000 0.268 218 Q C -0.657 175.447 176.000 0.172 0.000 1.054 218 Q CA -1.257 54.701 55.803 0.258 0.000 0.835 218 Q CB 2.776 31.603 28.738 0.148 0.000 1.339 218 Q HN 0.350 nan 8.270 nan 0.000 0.447 219 R N 1.653 122.116 120.500 -0.060 0.000 2.360 219 R HA 0.153 4.489 4.340 -0.007 0.000 0.318 219 R C -1.088 175.104 176.300 -0.181 0.000 0.950 219 R CA -0.201 55.674 56.100 -0.375 0.000 0.837 219 R CB 0.620 30.573 30.300 -0.577 0.000 1.165 219 R HN 0.648 nan 8.270 nan 0.000 0.458 220 D N 3.496 123.811 120.400 -0.142 0.000 2.751 220 D HA -0.180 4.456 4.640 -0.007 0.000 0.233 220 D C 0.718 177.004 176.300 -0.024 0.000 1.149 220 D CA 1.993 55.957 54.000 -0.060 0.000 0.682 220 D CB -1.020 39.741 40.800 -0.065 0.000 1.068 220 D HN 1.064 nan 8.370 nan 0.000 0.429 221 G N -0.539 108.262 108.800 0.003 0.000 2.148 221 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.254 221 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.254 221 G C -0.005 174.881 174.900 -0.023 0.000 0.981 221 G CA 0.512 45.615 45.100 0.004 0.000 0.670 221 G HN 0.504 nan 8.290 nan 0.000 0.528 222 E N 1.005 121.192 120.200 -0.021 0.000 2.158 222 E HA 0.355 4.700 4.350 -0.007 0.000 0.271 222 E C -0.876 175.724 176.600 -0.000 0.000 0.911 222 E CA -1.004 55.384 56.400 -0.020 0.000 0.767 222 E CB 0.998 30.686 29.700 -0.020 0.000 1.120 222 E HN 0.182 nan 8.360 nan 0.000 0.405 223 D N 2.976 123.373 120.400 -0.005 0.000 2.531 223 D HA -0.062 4.574 4.640 -0.007 0.000 0.239 223 D C 0.199 176.532 176.300 0.056 0.000 1.144 223 D CA 0.592 54.607 54.000 0.026 0.000 0.869 223 D CB 0.585 41.387 40.800 0.004 0.000 1.160 223 D HN 0.237 nan 8.370 nan 0.000 0.484 224 Q N 2.047 121.915 119.800 0.114 0.000 2.579 224 Q HA 0.067 4.403 4.340 -0.007 0.000 0.344 224 Q C 1.049 177.113 176.000 0.106 0.000 0.997 224 Q CA -0.084 55.790 55.803 0.118 0.000 0.991 224 Q CB -0.051 28.797 28.738 0.183 0.000 1.279 224 Q HN 0.434 nan 8.270 nan 0.000 0.420 225 T N 0.188 114.786 114.554 0.073 0.000 2.635 225 T HA -0.245 4.101 4.350 -0.007 0.000 0.267 225 T C 1.651 176.382 174.700 0.051 0.000 1.040 225 T CA 1.534 63.669 62.100 0.059 0.000 1.156 225 T CB 0.098 68.986 68.868 0.033 0.000 0.863 225 T HN 0.461 nan 8.240 nan 0.000 0.430 226 Q N 0.552 120.375 119.800 0.039 0.000 2.224 226 Q HA -0.062 4.273 4.340 -0.007 0.000 0.203 226 Q C 1.338 177.356 176.000 0.031 0.000 0.970 226 Q CA 0.932 56.751 55.803 0.028 0.000 0.865 226 Q CB 0.041 28.791 28.738 0.020 0.000 0.922 226 Q HN 0.533 nan 8.270 nan 0.000 0.445 227 D N 0.050 120.475 120.400 0.043 0.000 2.363 227 D HA 0.057 4.692 4.640 -0.007 0.000 0.214 227 D C -0.230 176.094 176.300 0.041 0.000 1.093 227 D CA 0.297 54.318 54.000 0.034 0.000 0.837 227 D CB 0.679 41.502 40.800 0.038 0.000 0.948 227 D HN 0.020 nan 8.370 nan 0.000 0.507 228 T N 1.006 115.604 114.554 0.074 0.000 2.799 228 T HA 0.160 4.505 4.350 -0.007 0.000 0.286 228 T C 0.077 174.832 174.700 0.092 0.000 0.973 228 T CA -0.445 61.724 62.100 0.116 0.000 1.035 228 T CB 2.278 71.265 68.868 0.198 0.000 0.932 228 T HN -0.037 nan 8.240 nan 0.000 0.469 229 E N 3.005 123.273 120.200 0.113 0.000 2.152 229 E HA 0.363 4.708 4.350 -0.007 0.000 0.285 229 E C -1.204 175.444 176.600 0.080 0.000 1.043 229 E CA -0.687 55.771 56.400 0.097 0.000 0.839 229 E CB 0.453 30.250 29.700 0.162 0.000 1.069 229 E HN 0.293 nan 8.360 nan 0.000 0.399 230 L N 6.877 128.071 121.223 -0.048 0.000 2.316 230 L HA 0.298 4.634 4.340 -0.007 0.000 0.280 230 L C -0.803 175.890 176.870 -0.297 0.000 1.006 230 L CA -0.855 53.908 54.840 -0.128 0.000 0.836 230 L CB 1.440 43.469 42.059 -0.048 0.000 1.221 230 L HN 0.415 nan 8.230 nan 0.000 0.418 231 V N 1.840 121.404 119.914 -0.583 0.000 2.834 231 V HA 0.504 4.620 4.120 -0.007 0.000 0.301 231 V C 0.403 176.302 176.094 -0.325 0.000 1.066 231 V CA -0.793 61.157 62.300 -0.583 0.000 1.052 231 V CB 0.828 32.050 31.823 -1.000 0.000 1.021 231 V HN 0.743 nan 8.190 nan 0.000 0.480 232 E N 1.807 121.874 120.200 -0.222 0.000 2.442 232 E HA 0.091 4.436 4.350 -0.007 0.000 0.262 232 E C 0.302 176.852 176.600 -0.083 0.000 1.004 232 E CA 0.210 56.536 56.400 -0.123 0.000 0.928 232 E CB 0.478 30.124 29.700 -0.089 0.000 0.937 232 E HN 0.861 nan 8.360 nan 0.000 0.446 233 T N 3.941 118.485 114.554 -0.018 0.000 2.934 233 T HA 0.101 4.447 4.350 -0.007 0.000 0.306 233 T C 0.610 175.368 174.700 0.097 0.000 1.042 233 T CA 0.265 62.411 62.100 0.077 0.000 1.145 233 T CB 0.153 69.075 68.868 0.090 0.000 0.982 233 T HN 0.382 nan 8.240 nan 0.000 0.544 234 R N 2.963 123.559 120.500 0.161 0.000 2.744 234 R HA 0.576 4.912 4.340 -0.007 0.000 0.279 234 R C -3.302 173.108 176.300 0.184 0.000 0.977 234 R CA -2.465 53.723 56.100 0.147 0.000 0.906 234 R CB 1.523 31.865 30.300 0.070 0.000 1.197 234 R HN 0.272 nan 8.270 nan 0.000 0.463 235 P HA 0.101 nan 4.420 nan 0.000 0.280 235 P C -0.051 177.159 177.300 -0.150 0.000 1.244 235 P CA -0.203 62.805 63.100 -0.154 0.000 0.784 235 P CB 1.726 33.370 31.700 -0.094 0.000 0.913 236 A N 3.163 125.836 122.820 -0.246 0.000 2.067 236 A HA 0.284 4.599 4.320 -0.007 0.000 0.217 236 A C 1.668 179.185 177.584 -0.111 0.000 1.156 236 A CA 1.378 53.335 52.037 -0.133 0.000 0.683 236 A CB -1.237 17.683 19.000 -0.133 0.000 0.808 236 A HN 0.696 nan 8.150 nan 0.000 0.455 237 G N -0.148 108.561 108.800 -0.152 0.000 2.179 237 G HA2 -0.229 3.726 3.960 -0.007 0.000 0.220 237 G HA3 -0.229 3.726 3.960 -0.007 0.000 0.220 237 G C 0.096 174.937 174.900 -0.099 0.000 0.990 237 G CA 0.714 45.752 45.100 -0.104 0.000 0.646 237 G HN 0.900 nan 8.290 nan 0.000 0.517 238 D N -0.586 119.741 120.400 -0.121 0.000 2.696 238 D HA 0.353 4.989 4.640 -0.007 0.000 0.269 238 D C 1.138 177.376 176.300 -0.104 0.000 1.319 238 D CA 0.313 54.258 54.000 -0.092 0.000 0.826 238 D CB -0.211 40.546 40.800 -0.071 0.000 1.086 238 D HN 1.074 nan 8.370 nan 0.000 0.481 239 R N -1.254 119.163 120.500 -0.139 0.000 3.218 239 R HA -0.222 4.113 4.340 -0.007 0.000 0.397 239 R C -0.467 175.711 176.300 -0.203 0.000 0.440 239 R CA 1.643 57.672 56.100 -0.118 0.000 1.454 239 R CB -2.725 27.519 30.300 -0.093 0.000 1.907 239 R HN 0.331 nan 8.270 nan 0.000 0.306 240 T N -1.366 113.026 114.554 -0.270 0.000 2.862 240 T HA 0.715 5.061 4.350 -0.007 0.000 0.276 240 T C 0.054 174.298 174.700 -0.759 0.000 0.974 240 T CA -0.454 61.474 62.100 -0.286 0.000 0.966 240 T CB 1.003 69.804 68.868 -0.111 0.000 1.072 240 T HN 0.194 nan 8.240 nan 0.000 0.538 241 F N -0.388 119.294 119.950 -0.447 0.000 2.631 241 F HA 0.611 5.133 4.527 -0.009 0.000 0.328 241 F C 0.397 175.674 175.800 -0.872 0.000 1.067 241 F CA -1.001 56.611 58.000 -0.647 0.000 0.969 241 F CB 2.326 40.883 39.000 -0.740 0.000 1.332 241 F HN 0.576 nan 8.300 nan 0.000 0.490 242 Q N 0.933 120.625 119.800 -0.180 0.000 2.421 242 Q HA 0.640 4.976 4.340 -0.007 0.000 0.280 242 Q C -1.457 174.768 176.000 0.374 0.000 1.085 242 Q CA -1.299 54.610 55.803 0.177 0.000 0.807 242 Q CB 3.807 32.681 28.738 0.226 0.000 1.405 242 Q HN 0.527 nan 8.270 nan 0.000 0.419 243 K N 1.321 122.014 120.400 0.489 0.000 2.568 243 K HA 0.509 4.825 4.320 -0.007 0.000 0.273 243 K C -1.973 174.772 176.600 0.241 0.000 0.951 243 K CA -0.614 55.824 56.287 0.252 0.000 0.854 243 K CB 1.969 34.618 32.500 0.249 0.000 1.424 243 K HN 0.754 nan 8.250 nan 0.000 0.427 244 W N 0.796 122.062 121.300 -0.058 0.000 3.083 244 W HA 0.819 5.475 4.660 -0.007 0.000 0.333 244 W C -1.893 174.532 176.519 -0.157 0.000 1.217 244 W CA -1.112 56.085 57.345 -0.247 0.000 1.170 244 W CB 1.322 30.344 29.460 -0.730 0.000 1.437 244 W HN 0.678 nan 8.180 nan 0.000 0.557 245 A N 1.330 124.365 122.820 0.360 0.000 2.393 245 A HA 0.900 5.216 4.320 -0.007 0.000 0.306 245 A C -1.374 176.578 177.584 0.614 0.000 1.050 245 A CA -0.532 51.750 52.037 0.408 0.000 0.724 245 A CB 1.395 20.537 19.000 0.236 0.000 1.248 245 A HN 1.330 nan 8.150 nan 0.000 0.424 246 A N 1.267 124.391 122.820 0.506 0.000 2.435 246 A HA 0.819 5.135 4.320 -0.007 0.000 0.304 246 A C -1.055 176.488 177.584 -0.068 0.000 1.064 246 A CA -0.530 51.619 52.037 0.186 0.000 0.727 246 A CB 1.554 20.568 19.000 0.024 0.000 1.284 246 A HN 1.479 nan 8.150 nan 0.000 0.415 247 V N 1.056 120.700 119.914 -0.448 0.000 2.876 247 V HA 0.505 4.620 4.120 -0.007 0.000 0.312 247 V C -0.398 175.401 176.094 -0.491 0.000 1.085 247 V CA -0.749 61.260 62.300 -0.485 0.000 0.945 247 V CB 1.909 33.289 31.823 -0.739 0.000 1.017 247 V HN 0.699 nan 8.190 nan 0.000 0.428 248 V N 3.707 123.417 119.914 -0.341 0.000 2.432 248 V HA 0.464 4.580 4.120 -0.007 0.000 0.275 248 V C -0.191 175.681 176.094 -0.369 0.000 1.043 248 V CA -0.288 61.822 62.300 -0.317 0.000 0.925 248 V CB 1.509 33.221 31.823 -0.184 0.000 0.985 248 V HN 0.615 nan 8.190 nan 0.000 0.466 249 V N 7.512 127.164 119.914 -0.436 0.000 2.487 249 V HA 0.413 4.528 4.120 -0.007 0.000 0.298 249 V C -2.394 173.573 176.094 -0.210 0.000 1.028 249 V CA -2.107 59.924 62.300 -0.448 0.000 0.860 249 V CB 2.105 33.499 31.823 -0.715 0.000 0.991 249 V HN 0.711 nan 8.190 nan 0.000 0.427 250 P HA 0.158 nan 4.420 nan 0.000 0.269 250 P C -0.083 177.219 177.300 0.004 0.000 1.209 250 P CA -0.007 63.086 63.100 -0.012 0.000 0.776 250 P CB 0.389 32.111 31.700 0.036 0.000 0.876 251 S N 1.615 117.328 115.700 0.022 0.000 2.558 251 S HA 0.262 4.728 4.470 -0.007 0.000 0.293 251 S C 1.626 176.268 174.600 0.069 0.000 1.292 251 S CA 1.225 59.451 58.200 0.043 0.000 1.063 251 S CB -0.764 62.457 63.200 0.036 0.000 0.831 251 S HN 0.931 nan 8.310 nan 0.000 0.499 252 G N 2.496 111.354 108.800 0.096 0.000 2.199 252 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.254 252 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.254 252 G C 0.332 175.308 174.900 0.127 0.000 0.982 252 G CA 0.185 45.350 45.100 0.108 0.000 0.632 252 G HN 0.687 nan 8.290 nan 0.000 0.529 253 E N 0.143 120.425 120.200 0.137 0.000 2.501 253 E HA 0.215 4.560 4.350 -0.007 0.000 0.200 253 E C 1.538 178.303 176.600 0.275 0.000 1.016 253 E CA 0.213 56.725 56.400 0.186 0.000 0.921 253 E CB 0.284 30.106 29.700 0.203 0.000 1.034 253 E HN 0.584 nan 8.360 nan 0.000 0.468 254 E N 0.933 121.280 120.200 0.246 0.000 2.160 254 E HA -0.172 4.173 4.350 -0.007 0.000 0.195 254 E C 1.604 178.433 176.600 0.382 0.000 0.991 254 E CA 0.947 57.528 56.400 0.302 0.000 0.810 254 E CB 0.073 30.039 29.700 0.444 0.000 0.742 254 E HN 0.064 nan 8.360 nan 0.000 0.466 255 Q N -0.040 119.937 119.800 0.294 0.000 2.488 255 Q HA 0.011 4.347 4.340 -0.007 0.000 0.211 255 Q C 1.439 177.563 176.000 0.207 0.000 0.967 255 Q CA 0.590 56.534 55.803 0.236 0.000 0.926 255 Q CB 0.064 28.895 28.738 0.155 0.000 0.992 255 Q HN 0.317 nan 8.270 nan 0.000 0.506 256 R N -0.888 119.741 120.500 0.215 0.000 2.236 256 R HA -0.005 4.331 4.340 -0.007 0.000 0.208 256 R C -0.043 176.242 176.300 -0.024 0.000 1.036 256 R CA 0.395 56.522 56.100 0.046 0.000 1.001 256 R CB 0.208 30.454 30.300 -0.089 0.000 0.896 256 R HN 0.139 nan 8.270 nan 0.000 0.464 257 Y N 0.069 120.480 120.300 0.185 0.000 2.330 257 Y HA 0.264 4.804 4.550 -0.017 0.000 0.336 257 Y C 0.149 176.325 175.900 0.461 0.000 1.036 257 Y CA -0.377 57.901 58.100 0.296 0.000 1.125 257 Y CB 2.022 40.557 38.460 0.126 0.000 1.194 257 Y HN -0.236 nan 8.280 nan 0.000 0.469 258 T N 2.920 117.844 114.554 0.616 0.000 2.848 258 T HA 0.443 4.788 4.350 -0.007 0.000 0.285 258 T C -0.843 173.891 174.700 0.057 0.000 0.995 258 T CA -0.782 61.497 62.100 0.299 0.000 0.970 258 T CB 0.349 69.318 68.868 0.168 0.000 0.976 258 T HN 0.768 nan 8.240 nan 0.000 0.441 259 C N 2.663 121.648 119.300 -0.525 0.000 2.341 259 C HA 0.725 5.181 4.460 -0.007 0.000 0.338 259 C C -0.158 174.439 174.990 -0.655 0.000 1.257 259 C CA -0.957 57.541 59.018 -0.867 0.000 1.883 259 C CB -0.261 26.640 27.740 -1.398 0.000 2.334 259 C HN 0.879 nan 8.230 nan 0.000 0.524 260 H N 1.389 120.292 119.070 -0.278 0.000 2.505 260 H HA 0.632 5.191 4.556 0.004 0.000 0.338 260 H C -1.004 174.237 175.328 -0.144 0.000 1.057 260 H CA -0.309 55.650 56.048 -0.148 0.000 1.202 260 H CB 2.022 31.732 29.762 -0.088 0.000 1.466 260 H HN 0.631 nan 8.280 nan 0.000 0.499 261 V N 3.296 123.187 119.914 -0.038 0.000 2.487 261 V HA 0.153 4.268 4.120 -0.007 0.000 0.298 261 V C -0.211 175.868 176.094 -0.024 0.000 1.028 261 V CA -0.784 61.481 62.300 -0.058 0.000 0.860 261 V CB 1.956 33.728 31.823 -0.084 0.000 0.991 261 V HN 0.618 nan 8.190 nan 0.000 0.427 262 Q N 3.454 123.237 119.800 -0.029 0.000 2.330 262 Q HA 0.565 4.900 4.340 -0.007 0.000 0.269 262 Q C -1.150 174.852 176.000 0.003 0.000 1.022 262 Q CA -0.272 55.523 55.803 -0.013 0.000 0.796 262 Q CB 1.223 29.947 28.738 -0.024 0.000 1.271 262 Q HN 0.905 nan 8.270 nan 0.000 0.450 263 H N 2.194 121.209 119.070 -0.091 0.000 3.046 263 H HA 0.149 4.701 4.556 -0.008 0.000 0.363 263 H C -0.214 175.088 175.328 -0.044 0.000 1.203 263 H CA 0.071 56.060 56.048 -0.098 0.000 1.169 263 H CB 1.660 31.340 29.762 -0.137 0.000 1.851 263 H HN 0.914 nan 8.280 nan 0.000 0.546 264 E N 1.826 121.713 120.200 -0.522 0.000 2.268 264 E HA -0.044 4.302 4.350 -0.007 0.000 0.195 264 E C 1.446 178.022 176.600 -0.040 0.000 0.995 264 E CA 1.082 57.336 56.400 -0.243 0.000 0.836 264 E CB -0.105 29.432 29.700 -0.271 0.000 0.763 264 E HN 0.656 nan 8.360 nan 0.000 0.491 265 G N 1.210 110.116 108.800 0.176 0.000 2.509 265 G HA2 -0.023 3.932 3.960 -0.007 0.000 0.218 265 G HA3 -0.023 3.932 3.960 -0.007 0.000 0.218 265 G C 0.606 175.620 174.900 0.190 0.000 1.124 265 G CA 0.067 45.347 45.100 0.299 0.000 0.776 265 G HN 0.115 nan 8.290 nan 0.000 0.547 266 L N 1.262 122.579 121.223 0.158 0.000 2.275 266 L HA 0.269 4.605 4.340 -0.007 0.000 0.288 266 L C -0.875 176.027 176.870 0.053 0.000 1.046 266 L CA -1.896 52.998 54.840 0.090 0.000 0.805 266 L CB 1.927 44.032 42.059 0.075 0.000 1.193 266 L HN -0.066 nan 8.230 nan 0.000 0.426 267 P HA -0.100 nan 4.420 nan 0.000 0.216 267 P C -0.189 177.123 177.300 0.021 0.000 1.150 267 P CA 1.341 64.458 63.100 0.029 0.000 0.837 267 P CB 0.377 32.093 31.700 0.027 0.000 0.786 268 K N -0.853 119.561 120.400 0.022 0.000 2.469 268 K HA 0.473 4.789 4.320 -0.007 0.000 0.254 268 K C -2.860 173.752 176.600 0.020 0.000 0.939 268 K CA -2.522 53.776 56.287 0.018 0.000 0.812 268 K CB 1.718 34.228 32.500 0.017 0.000 1.301 268 K HN -0.237 nan 8.250 nan 0.000 0.433 269 P HA -0.003 nan 4.420 nan 0.000 0.265 269 P C -0.777 176.534 177.300 0.019 0.000 1.187 269 P CA 0.141 63.255 63.100 0.023 0.000 0.766 269 P CB 0.440 32.162 31.700 0.036 0.000 0.820 270 L N 2.413 123.636 121.223 -0.001 0.000 2.357 270 L HA 0.403 4.738 4.340 -0.007 0.000 0.273 270 L C 0.559 177.377 176.870 -0.086 0.000 1.080 270 L CA -0.119 54.703 54.840 -0.029 0.000 0.803 270 L CB 1.137 43.175 42.059 -0.034 0.000 1.174 270 L HN 0.296 nan 8.230 nan 0.000 0.443 271 T N 3.634 118.117 114.554 -0.119 0.000 2.812 271 T HA 0.672 5.018 4.350 -0.007 0.000 0.282 271 T C -0.564 174.027 174.700 -0.182 0.000 0.990 271 T CA -0.402 61.540 62.100 -0.264 0.000 0.960 271 T CB 1.510 70.263 68.868 -0.191 0.000 0.948 271 T HN 0.164 nan 8.240 nan 0.000 0.438 272 L N 2.865 123.951 121.223 -0.229 0.000 2.354 272 L HA 0.718 5.053 4.340 -0.007 0.000 0.264 272 L C 0.058 176.915 176.870 -0.021 0.000 1.008 272 L CA -0.706 54.076 54.840 -0.097 0.000 0.819 272 L CB 2.130 44.132 42.059 -0.096 0.000 1.339 272 L HN 0.447 nan 8.230 nan 0.000 0.420 273 R N 0.007 120.566 120.500 0.098 0.000 2.808 273 R HA 0.320 4.655 4.340 -0.007 0.000 0.272 273 R C -1.748 174.740 176.300 0.315 0.000 0.995 273 R CA -0.872 55.370 56.100 0.237 0.000 0.917 273 R CB 1.769 32.179 30.300 0.184 0.000 1.217 273 R HN 0.548 nan 8.270 nan 0.000 0.471 274 W N 2.512 123.940 121.300 0.214 0.000 2.251 274 W HA 0.070 4.745 4.660 0.025 0.000 0.327 274 W C -0.644 175.934 176.519 0.097 0.000 1.361 274 W CA 0.061 57.506 57.345 0.166 0.000 1.234 274 W CB 0.554 30.116 29.460 0.171 0.000 1.212 274 W HN 0.418 nan 8.180 nan 0.000 0.557 275 E N 7.929 127.881 120.200 -0.414 0.000 2.346 275 E HA 0.203 4.549 4.350 -0.007 0.000 0.239 275 E C -1.952 174.185 176.600 -0.772 0.000 0.943 275 E CA -1.798 54.308 56.400 -0.489 0.000 0.751 275 E CB 0.794 30.387 29.700 -0.179 0.000 1.241 275 E HN 0.185 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 62.565 63.100 -0.891 0.000 0.800 276 P CB 0.000 31.180 31.700 -0.866 0.000 0.726