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 1w0v_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 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.690 174.900 -0.349 0.000 0.946 1 G CA 0.000 44.975 45.100 -0.209 0.000 0.502 2 S N 0.679 116.148 115.700 -0.385 0.000 2.562 2 S HA 0.715 5.199 4.470 0.024 0.000 0.275 2 S C -0.705 173.555 174.600 -0.568 0.000 1.281 2 S CA -0.410 57.603 58.200 -0.311 0.000 1.045 2 S CB 0.549 63.661 63.200 -0.147 0.000 0.962 2 S HN 0.488 nan 8.310 nan 0.000 0.503 3 H N 0.277 119.366 119.070 0.032 0.000 2.949 3 H HA 0.669 5.240 4.556 0.025 0.000 0.356 3 H C -0.550 174.823 175.328 0.075 0.000 1.212 3 H CA -0.706 55.371 56.048 0.048 0.000 1.136 3 H CB 1.884 31.666 29.762 0.033 0.000 1.869 3 H HN 0.683 nan 8.280 nan 0.000 0.556 4 S N 0.644 116.489 115.700 0.241 0.000 2.556 4 S HA 0.584 5.068 4.470 0.024 0.000 0.271 4 S C -0.825 173.906 174.600 0.220 0.000 1.135 4 S CA -0.949 57.375 58.200 0.207 0.000 0.858 4 S CB 2.592 65.897 63.200 0.174 0.000 1.114 4 S HN 0.589 nan 8.310 nan 0.000 0.468 5 M N 2.538 122.274 119.600 0.227 0.000 2.321 5 M HA 0.639 5.133 4.480 0.024 0.000 0.315 5 M C -1.420 174.995 176.300 0.193 0.000 1.052 5 M CA -0.386 55.062 55.300 0.246 0.000 0.936 5 M CB 1.399 34.182 32.600 0.305 0.000 1.639 5 M HN 0.746 nan 8.290 nan 0.000 0.433 6 R N 3.790 124.354 120.500 0.107 0.000 2.628 6 R HA 0.421 4.775 4.340 0.024 0.000 0.288 6 R C -2.093 174.011 176.300 -0.327 0.000 0.980 6 R CA -0.546 55.477 56.100 -0.129 0.000 0.891 6 R CB 1.828 32.004 30.300 -0.206 0.000 1.188 6 R HN 0.708 nan 8.270 nan 0.000 0.450 7 Y N 1.955 121.989 120.300 -0.443 0.000 2.352 7 Y HA 0.469 5.032 4.550 0.023 0.000 0.339 7 Y C -0.169 175.351 175.900 -0.633 0.000 0.992 7 Y CA -0.457 57.356 58.100 -0.479 0.000 1.100 7 Y CB 1.393 39.456 38.460 -0.661 0.000 1.192 7 Y HN 0.375 nan 8.280 nan 0.000 0.458 8 F N 2.130 121.979 119.950 -0.168 0.000 2.495 8 F HA 0.543 5.083 4.527 0.023 0.000 0.327 8 F C -0.583 175.022 175.800 -0.324 0.000 1.103 8 F CA -0.868 57.083 58.000 -0.083 0.000 0.949 8 F CB 1.425 40.415 39.000 -0.018 0.000 1.142 8 F HN 0.467 nan 8.300 nan 0.000 0.457 9 H N -0.287 118.903 119.070 0.200 0.000 2.759 9 H HA 0.585 5.155 4.556 0.024 0.000 0.354 9 H C -1.059 174.350 175.328 0.135 0.000 1.074 9 H CA -1.095 55.022 56.048 0.115 0.000 1.226 9 H CB 1.873 31.794 29.762 0.263 0.000 1.648 9 H HN 0.438 nan 8.280 nan 0.000 0.529 10 T N 2.139 116.779 114.554 0.143 0.000 2.879 10 T HA 0.518 4.883 4.350 0.024 0.000 0.290 10 T C -0.405 174.420 174.700 0.207 0.000 0.993 10 T CA -0.819 61.378 62.100 0.162 0.000 0.975 10 T CB 1.174 70.093 68.868 0.085 0.000 0.981 10 T HN 0.506 nan 8.240 nan 0.000 0.439 11 S N 2.075 117.941 115.700 0.278 0.000 2.473 11 S HA 0.680 5.164 4.470 0.024 0.000 0.307 11 S C -0.479 174.228 174.600 0.179 0.000 1.094 11 S CA -0.703 57.667 58.200 0.283 0.000 1.070 11 S CB 1.313 64.697 63.200 0.307 0.000 1.019 11 S HN 0.527 nan 8.310 nan 0.000 0.480 12 V N 3.462 123.462 119.914 0.143 0.000 2.443 12 V HA 0.433 4.567 4.120 0.024 0.000 0.293 12 V C 0.263 176.412 176.094 0.092 0.000 1.021 12 V CA -0.860 61.498 62.300 0.097 0.000 0.848 12 V CB 1.595 33.454 31.823 0.060 0.000 0.998 12 V HN 0.980 nan 8.190 nan 0.000 0.424 13 S N 4.851 120.609 115.700 0.097 0.000 2.603 13 S HA 0.668 5.152 4.470 0.024 0.000 0.268 13 S C 0.122 174.754 174.600 0.053 0.000 1.317 13 S CA -0.725 57.528 58.200 0.088 0.000 1.012 13 S CB 0.743 64.017 63.200 0.124 0.000 0.926 13 S HN 0.938 nan 8.310 nan 0.000 0.539 14 R N -1.067 119.461 120.500 0.046 0.000 2.797 14 R HA 0.337 4.692 4.340 0.024 0.000 0.230 14 R C -3.502 172.815 176.300 0.028 0.000 1.591 14 R CA -1.367 54.749 56.100 0.026 0.000 1.501 14 R CB -0.382 29.931 30.300 0.023 0.000 1.524 14 R HN 0.344 nan 8.270 nan 0.000 0.711 15 P HA 0.083 nan 4.420 nan 0.000 0.264 15 P C 0.926 178.239 177.300 0.022 0.000 1.193 15 P CA 1.545 64.665 63.100 0.033 0.000 0.763 15 P CB 1.041 32.765 31.700 0.041 0.000 0.810 16 G N 3.086 111.898 108.800 0.020 0.000 2.195 16 G HA2 -0.281 3.693 3.960 0.024 0.000 0.246 16 G HA3 -0.281 3.693 3.960 0.024 0.000 0.246 16 G C 0.590 175.497 174.900 0.012 0.000 0.984 16 G CA -0.286 44.823 45.100 0.014 0.000 0.633 16 G HN 0.575 nan 8.290 nan 0.000 0.525 17 R N -0.031 120.478 120.500 0.015 0.000 2.668 17 R HA 0.496 4.850 4.340 0.024 0.000 0.435 17 R C 1.024 177.335 176.300 0.018 0.000 1.059 17 R CA 0.370 56.478 56.100 0.013 0.000 1.073 17 R CB 0.734 31.041 30.300 0.011 0.000 1.401 17 R HN 1.507 nan 8.270 nan 0.000 0.590 18 G N 1.154 109.966 108.800 0.020 0.000 2.627 18 G HA2 -0.212 3.762 3.960 0.024 0.000 0.214 18 G HA3 -0.212 3.762 3.960 0.024 0.000 0.214 18 G C -0.727 174.191 174.900 0.031 0.000 1.331 18 G CA -0.831 44.283 45.100 0.023 0.000 0.891 18 G HN 0.125 nan 8.290 nan 0.000 0.539 19 E N 1.059 121.280 120.200 0.035 0.000 2.349 19 E HA 0.463 4.828 4.350 0.024 0.000 0.262 19 E C -1.965 174.671 176.600 0.060 0.000 1.088 19 E CA -1.383 55.043 56.400 0.043 0.000 0.899 19 E CB 0.224 29.949 29.700 0.041 0.000 1.044 19 E HN 0.285 nan 8.360 nan 0.000 0.420 20 P HA 0.015 nan 4.420 nan 0.000 0.267 20 P C -0.215 177.161 177.300 0.127 0.000 1.200 20 P CA 0.271 63.429 63.100 0.095 0.000 0.772 20 P CB 0.457 32.220 31.700 0.105 0.000 0.855 21 R N 2.883 123.462 120.500 0.130 0.000 2.297 21 R HA 0.408 4.762 4.340 0.024 0.000 0.308 21 R C -1.296 175.152 176.300 0.247 0.000 1.029 21 R CA -0.480 55.713 56.100 0.155 0.000 0.929 21 R CB 0.133 30.487 30.300 0.090 0.000 1.046 21 R HN 0.345 nan 8.270 nan 0.000 0.461 22 F N 6.616 126.637 119.950 0.119 0.000 2.427 22 F HA 0.482 5.022 4.527 0.023 0.000 0.348 22 F C -1.206 174.713 175.800 0.198 0.000 1.125 22 F CA -0.957 57.142 58.000 0.166 0.000 0.989 22 F CB 0.787 39.908 39.000 0.202 0.000 1.165 22 F HN 0.363 nan 8.300 nan 0.000 0.442 23 I N 4.981 125.330 120.570 -0.368 0.000 2.433 23 I HA 0.443 4.627 4.170 0.024 0.000 0.292 23 I C -0.355 175.431 176.117 -0.553 0.000 1.001 23 I CA -0.659 60.432 61.300 -0.349 0.000 1.119 23 I CB 2.288 40.204 38.000 -0.140 0.000 1.289 23 I HN 0.564 nan 8.210 nan 0.000 0.438 24 T N 6.017 120.313 114.554 -0.430 0.000 2.916 24 T HA 0.713 5.078 4.350 0.024 0.000 0.298 24 T C -1.125 173.490 174.700 -0.142 0.000 1.031 24 T CA -0.528 61.360 62.100 -0.354 0.000 0.993 24 T CB 1.303 69.898 68.868 -0.455 0.000 1.045 24 T HN 0.461 nan 8.240 nan 0.000 0.454 25 V N 1.785 121.650 119.914 -0.082 0.000 2.823 25 V HA 1.042 5.177 4.120 0.024 0.000 0.312 25 V C 0.191 176.274 176.094 -0.017 0.000 1.072 25 V CA -0.728 61.541 62.300 -0.051 0.000 0.937 25 V CB 1.674 33.490 31.823 -0.012 0.000 1.013 25 V HN 1.118 nan 8.190 nan 0.000 0.430 26 G N 1.905 110.522 108.800 -0.304 0.000 2.415 26 G HA2 0.688 4.662 3.960 0.024 0.000 0.327 26 G HA3 0.688 4.662 3.960 0.024 0.000 0.327 26 G C -1.787 172.910 174.900 -0.339 0.000 1.182 26 G CA -0.625 44.109 45.100 -0.609 0.000 0.924 26 G HN 0.705 nan 8.290 nan 0.000 0.470 27 Y N 0.420 120.836 120.300 0.193 0.000 2.485 27 Y HA 0.526 5.091 4.550 0.025 0.000 0.345 27 Y C -0.067 176.124 175.900 0.486 0.000 0.998 27 Y CA -0.827 57.551 58.100 0.464 0.000 1.059 27 Y CB 2.964 41.631 38.460 0.346 0.000 1.234 27 Y HN 0.351 nan 8.280 nan 0.000 0.461 28 V N 4.101 124.339 119.914 0.541 0.000 2.409 28 V HA 0.250 4.384 4.120 0.024 0.000 0.291 28 V C -0.237 176.087 176.094 0.384 0.000 1.020 28 V CA -0.719 61.762 62.300 0.303 0.000 0.848 28 V CB 0.986 32.834 31.823 0.042 0.000 0.990 28 V HN 0.989 nan 8.190 nan 0.000 0.430 29 D N 3.475 124.072 120.400 0.328 0.000 3.740 29 D HA -0.242 4.413 4.640 0.024 0.000 0.147 29 D C 0.441 176.939 176.300 0.331 0.000 0.885 29 D CA 1.920 56.094 54.000 0.290 0.000 1.051 29 D CB -0.309 40.678 40.800 0.312 0.000 0.480 29 D HN 0.726 nan 8.370 nan 0.000 0.469 30 D N 0.664 121.285 120.400 0.369 0.000 2.615 30 D HA 0.195 4.849 4.640 0.024 0.000 0.236 30 D C -0.426 176.333 176.300 0.766 0.000 1.233 30 D CA 0.269 54.543 54.000 0.458 0.000 0.829 30 D CB 0.242 41.163 40.800 0.201 0.000 1.024 30 D HN 0.031 nan 8.370 nan 0.000 0.490 31 T N 1.421 116.410 114.554 0.724 0.000 2.809 31 T HA 0.254 4.619 4.350 0.024 0.000 0.296 31 T C 0.053 174.948 174.700 0.325 0.000 1.015 31 T CA -0.613 61.806 62.100 0.532 0.000 0.954 31 T CB 1.621 70.784 68.868 0.491 0.000 0.950 31 T HN 0.004 nan 8.240 nan 0.000 0.450 32 L N 5.089 126.258 121.223 -0.090 0.000 2.455 32 L HA 0.349 4.703 4.340 0.024 0.000 0.272 32 L C 0.340 177.135 176.870 -0.125 0.000 1.174 32 L CA 0.449 54.949 54.840 -0.566 0.000 0.869 32 L CB -0.145 41.567 42.059 -0.578 0.000 1.130 32 L HN 0.743 nan 8.230 nan 0.000 0.474 33 F N 4.625 124.387 119.950 -0.313 0.000 2.819 33 F HA 0.508 5.048 4.527 0.022 0.000 0.325 33 F C -0.317 175.359 175.800 -0.206 0.000 1.041 33 F CA -0.007 57.793 58.000 -0.332 0.000 1.184 33 F CB -0.242 38.498 39.000 -0.434 0.000 1.019 33 F HN 0.216 nan 8.300 nan 0.000 0.590 34 V N 0.670 120.164 119.914 -0.700 0.000 3.049 34 V HA 0.920 5.055 4.120 0.024 0.000 0.309 34 V C -1.206 174.742 176.094 -0.243 0.000 1.148 34 V CA -1.128 60.964 62.300 -0.347 0.000 0.990 34 V CB 1.950 33.620 31.823 -0.256 0.000 1.039 34 V HN 0.586 nan 8.190 nan 0.000 0.430 35 R N 2.052 122.507 120.500 -0.075 0.000 2.668 35 R HA 0.853 5.207 4.340 0.024 0.000 0.272 35 R C -1.910 174.451 176.300 0.101 0.000 1.019 35 R CA -0.590 55.491 56.100 -0.032 0.000 0.894 35 R CB 1.577 31.828 30.300 -0.082 0.000 1.228 35 R HN 1.018 nan 8.270 nan 0.000 0.460 36 F N 1.396 121.304 119.950 -0.070 0.000 2.569 36 F HA 0.593 5.133 4.527 0.022 0.000 0.312 36 F C -1.598 174.160 175.800 -0.071 0.000 1.109 36 F CA -0.683 57.302 58.000 -0.026 0.000 0.919 36 F CB 2.410 41.439 39.000 0.048 0.000 1.211 36 F HN 0.729 nan 8.300 nan 0.000 0.446 37 D N 2.394 122.561 120.400 -0.388 0.000 2.788 37 D HA 0.202 4.856 4.640 0.024 0.000 0.247 37 D C 0.282 176.342 176.300 -0.401 0.000 1.236 37 D CA -0.084 53.769 54.000 -0.245 0.000 0.898 37 D CB 2.209 42.904 40.800 -0.173 0.000 1.401 37 D HN 0.520 nan 8.370 nan 0.000 0.549 38 S N 2.253 117.907 115.700 -0.076 0.000 2.481 38 S HA -0.093 4.391 4.470 0.024 0.000 0.231 38 S C 0.984 175.562 174.600 -0.036 0.000 0.996 38 S CA 0.549 58.756 58.200 0.012 0.000 0.942 38 S CB 0.165 63.548 63.200 0.304 0.000 0.768 38 S HN 0.356 nan 8.310 nan 0.000 0.520 39 D N 2.162 122.535 120.400 -0.045 0.000 2.355 39 D HA 0.381 5.035 4.640 0.024 0.000 0.218 39 D C 0.848 177.101 176.300 -0.078 0.000 1.004 39 D CA 0.412 54.386 54.000 -0.042 0.000 0.880 39 D CB -0.047 40.739 40.800 -0.023 0.000 0.911 39 D HN 0.596 nan 8.370 nan 0.000 0.528 40 A N 0.368 123.106 122.820 -0.136 0.000 2.483 40 A HA 0.407 4.741 4.320 0.024 0.000 0.238 40 A C 1.694 179.214 177.584 -0.108 0.000 1.070 40 A CA 0.427 52.383 52.037 -0.136 0.000 0.770 40 A CB 0.484 19.367 19.000 -0.196 0.000 1.008 40 A HN 0.155 nan 8.150 nan 0.000 0.497 41 A N 1.602 124.373 122.820 -0.082 0.000 1.892 41 A HA 0.024 4.358 4.320 0.024 0.000 0.218 41 A C 1.259 178.808 177.584 -0.060 0.000 1.188 41 A CA 2.033 54.035 52.037 -0.059 0.000 0.631 41 A CB -0.417 18.553 19.000 -0.050 0.000 0.822 41 A HN 1.012 nan 8.150 nan 0.000 0.447 42 S N 0.872 116.526 115.700 -0.076 0.000 2.406 42 S HA 0.455 4.939 4.470 0.024 0.000 0.224 42 S C -2.891 171.646 174.600 -0.106 0.000 1.426 42 S CA -1.005 57.156 58.200 -0.064 0.000 1.179 42 S CB 0.972 64.146 63.200 -0.043 0.000 1.042 42 S HN 0.173 nan 8.310 nan 0.000 0.479 43 P HA 0.176 nan 4.420 nan 0.000 0.260 43 P C -0.130 177.099 177.300 -0.118 0.000 1.207 43 P CA 0.310 63.197 63.100 -0.355 0.000 0.780 43 P CB 0.378 31.820 31.700 -0.431 0.000 0.789 44 R N 1.900 122.338 120.500 -0.104 0.000 2.836 44 R HA 0.373 4.728 4.340 0.024 0.000 0.269 44 R C -0.399 176.079 176.300 0.297 0.000 1.010 44 R CA -1.119 55.090 56.100 0.182 0.000 0.930 44 R CB 1.619 31.969 30.300 0.084 0.000 1.218 44 R HN 0.315 nan 8.270 nan 0.000 0.473 45 E N 1.597 122.081 120.200 0.474 0.000 2.324 45 E HA 0.032 4.396 4.350 0.024 0.000 0.271 45 E C -1.016 175.736 176.600 0.252 0.000 1.028 45 E CA 0.320 56.984 56.400 0.440 0.000 0.890 45 E CB 0.711 30.687 29.700 0.459 0.000 1.004 45 E HN 0.297 nan 8.360 nan 0.000 0.431 46 E N 5.439 125.696 120.200 0.094 0.000 2.212 46 E HA 0.343 4.708 4.350 0.024 0.000 0.268 46 E C -2.284 174.234 176.600 -0.136 0.000 0.902 46 E CA -2.480 53.820 56.400 -0.166 0.000 0.779 46 E CB 1.690 31.300 29.700 -0.149 0.000 1.172 46 E HN 0.500 nan 8.360 nan 0.000 0.409 47 P HA 0.113 nan 4.420 nan 0.000 0.271 47 P C -0.238 176.975 177.300 -0.146 0.000 1.218 47 P CA -0.227 62.804 63.100 -0.116 0.000 0.780 47 P CB 0.983 32.564 31.700 -0.199 0.000 0.901 48 R N 0.450 120.860 120.500 -0.150 0.000 2.549 48 R HA 0.502 4.856 4.340 0.024 0.000 0.399 48 R C -0.235 175.944 176.300 -0.201 0.000 0.964 48 R CA -0.207 55.792 56.100 -0.169 0.000 1.173 48 R CB 0.877 31.074 30.300 -0.171 0.000 1.535 48 R HN 0.601 nan 8.270 nan 0.000 0.551 49 A N 1.082 123.716 122.820 -0.311 0.000 2.520 49 A HA 0.574 4.909 4.320 0.024 0.000 0.298 49 A C -2.221 175.050 177.584 -0.521 0.000 1.051 49 A CA -1.058 50.705 52.037 -0.457 0.000 0.690 49 A CB 1.893 20.422 19.000 -0.784 0.000 1.281 49 A HN -0.185 nan 8.150 nan 0.000 0.402 50 P HA -0.129 nan 4.420 nan 0.000 0.217 50 P C 1.319 178.555 177.300 -0.106 0.000 1.150 50 P CA 1.443 64.451 63.100 -0.153 0.000 0.832 50 P CB -0.156 31.529 31.700 -0.025 0.000 0.787 51 W N -0.579 120.734 121.300 0.022 0.000 2.699 51 W HA 0.074 4.748 4.660 0.023 0.000 0.249 51 W C 1.276 177.810 176.519 0.026 0.000 1.280 51 W CA -0.240 57.114 57.345 0.016 0.000 1.345 51 W CB -1.305 28.150 29.460 -0.007 0.000 1.128 51 W HN -0.131 nan 8.180 nan 0.000 0.642 52 I N 1.625 122.001 120.570 -0.323 0.000 3.226 52 I HA -0.045 4.139 4.170 0.024 0.000 0.277 52 I C 2.143 178.330 176.117 0.117 0.000 1.243 52 I CA 0.942 62.172 61.300 -0.118 0.000 1.459 52 I CB -0.245 37.604 38.000 -0.251 0.000 1.093 52 I HN -0.140 nan 8.210 nan 0.000 0.453 53 E N 0.268 120.517 120.200 0.082 0.000 2.333 53 E HA -0.267 4.098 4.350 0.024 0.000 0.198 53 E C 1.754 178.471 176.600 0.196 0.000 1.007 53 E CA 1.106 57.596 56.400 0.150 0.000 0.845 53 E CB -0.084 29.631 29.700 0.025 0.000 0.766 53 E HN 0.705 nan 8.360 nan 0.000 0.507 54 Q N 0.742 120.634 119.800 0.152 0.000 2.432 54 Q HA 0.019 4.374 4.340 0.024 0.000 0.205 54 Q C 0.161 176.243 176.000 0.136 0.000 0.945 54 Q CA 0.290 56.175 55.803 0.135 0.000 0.924 54 Q CB 0.089 28.894 28.738 0.111 0.000 1.016 54 Q HN 0.027 nan 8.270 nan 0.000 0.503 55 E N 2.006 122.262 120.200 0.093 0.000 2.442 55 E HA 0.113 4.477 4.350 0.024 0.000 0.262 55 E C 0.350 177.054 176.600 0.173 0.000 1.004 55 E CA 0.628 56.995 56.400 -0.056 0.000 0.928 55 E CB 0.553 29.793 29.700 -0.766 0.000 0.937 55 E HN 0.363 nan 8.360 nan 0.000 0.446 56 G N 2.576 111.475 108.800 0.166 0.000 2.621 56 G HA2 0.178 4.152 3.960 0.024 0.000 0.271 56 G HA3 0.178 4.152 3.960 0.024 0.000 0.271 56 G C -1.607 173.508 174.900 0.358 0.000 1.236 56 G CA -0.947 44.299 45.100 0.245 0.000 0.958 56 G HN 0.282 nan 8.290 nan 0.000 0.512 57 P HA -0.135 nan 4.420 nan 0.000 0.216 57 P C 1.882 179.350 177.300 0.280 0.000 1.153 57 P CA 1.603 64.903 63.100 0.333 0.000 0.858 57 P CB 0.145 31.969 31.700 0.206 0.000 0.789 58 E N -0.494 119.827 120.200 0.201 0.000 2.160 58 E HA -0.249 4.115 4.350 0.024 0.000 0.195 58 E C 2.039 178.707 176.600 0.114 0.000 0.991 58 E CA 1.437 57.923 56.400 0.144 0.000 0.810 58 E CB -1.598 28.177 29.700 0.126 0.000 0.742 58 E HN 0.340 nan 8.360 nan 0.000 0.466 59 Y N 0.393 120.672 120.300 -0.035 0.000 2.114 59 Y HA -0.188 4.375 4.550 0.022 0.000 0.284 59 Y C 2.031 177.776 175.900 -0.259 0.000 1.143 59 Y CA 2.213 60.181 58.100 -0.221 0.000 1.135 59 Y CB -0.580 37.642 38.460 -0.396 0.000 0.980 59 Y HN -0.020 nan 8.280 nan 0.000 0.499 60 W N 0.770 122.227 121.300 0.262 0.000 2.402 60 W HA -0.149 4.520 4.660 0.016 0.000 0.286 60 W C 2.049 178.599 176.519 0.051 0.000 1.221 60 W CA 0.898 58.340 57.345 0.161 0.000 1.257 60 W CB -0.231 29.340 29.460 0.185 0.000 1.120 60 W HN 0.094 nan 8.180 nan 0.000 0.551 61 D N -0.256 120.275 120.400 0.218 0.000 2.097 61 D HA -0.153 4.502 4.640 0.024 0.000 0.197 61 D C 2.060 178.379 176.300 0.030 0.000 0.984 61 D CA 1.175 55.251 54.000 0.126 0.000 0.826 61 D CB -0.655 40.205 40.800 0.101 0.000 0.973 61 D HN 0.093 nan 8.370 nan 0.000 0.460 62 R N 0.800 121.272 120.500 -0.046 0.000 2.073 62 R HA -0.145 4.210 4.340 0.024 0.000 0.234 62 R C 1.745 177.933 176.300 -0.185 0.000 1.134 62 R CA 1.189 57.214 56.100 -0.125 0.000 0.952 62 R CB 0.115 30.311 30.300 -0.173 0.000 0.850 62 R HN 0.024 nan 8.270 nan 0.000 0.433 63 E N -0.136 119.901 120.200 -0.271 0.000 2.072 63 E HA -0.110 4.255 4.350 0.024 0.000 0.191 63 E C 1.984 178.519 176.600 -0.108 0.000 0.985 63 E CA 1.626 57.864 56.400 -0.270 0.000 0.801 63 E CB -0.478 28.986 29.700 -0.394 0.000 0.750 63 E HN 0.363 nan 8.360 nan 0.000 0.452 64 T N 1.981 116.545 114.554 0.017 0.000 2.746 64 T HA -0.172 4.192 4.350 0.024 0.000 0.267 64 T C 1.773 176.455 174.700 -0.029 0.000 1.039 64 T CA 1.490 63.641 62.100 0.085 0.000 1.142 64 T CB -0.117 68.876 68.868 0.210 0.000 0.866 64 T HN 0.198 nan 8.240 nan 0.000 0.444 65 Q N 1.042 120.821 119.800 -0.035 0.000 2.084 65 Q HA -0.112 4.242 4.340 0.024 0.000 0.202 65 Q C 2.291 178.218 176.000 -0.122 0.000 0.978 65 Q CA 1.535 57.303 55.803 -0.058 0.000 0.844 65 Q CB -0.540 28.170 28.738 -0.047 0.000 0.898 65 Q HN 0.546 nan 8.270 nan 0.000 0.426 66 I N 0.538 121.016 120.570 -0.152 0.000 2.226 66 I HA -0.327 3.857 4.170 0.024 0.000 0.245 66 I C 2.679 178.669 176.117 -0.211 0.000 1.100 66 I CA 0.979 62.174 61.300 -0.176 0.000 1.374 66 I CB -0.344 37.541 38.000 -0.190 0.000 1.057 66 I HN 0.286 nan 8.210 nan 0.000 0.413 67 C N 0.764 119.887 119.300 -0.296 0.000 2.429 67 C HA -0.153 4.322 4.460 0.024 0.000 0.277 67 C C 2.758 177.416 174.990 -0.553 0.000 1.262 67 C CA 0.864 59.594 59.018 -0.481 0.000 1.733 67 C CB -0.907 26.162 27.740 -1.118 0.000 2.010 67 C HN 0.418 nan 8.230 nan 0.000 0.483 68 K N 0.914 121.063 120.400 -0.419 0.000 2.097 68 K HA -0.085 4.249 4.320 0.024 0.000 0.205 68 K C 2.244 178.729 176.600 -0.191 0.000 1.050 68 K CA 1.502 57.682 56.287 -0.179 0.000 0.938 68 K CB -0.306 32.187 32.500 -0.011 0.000 0.718 68 K HN 0.485 nan 8.250 nan 0.000 0.442 69 A N 1.807 124.513 122.820 -0.189 0.000 1.898 69 A HA -0.199 4.135 4.320 0.024 0.000 0.216 69 A C 2.044 179.491 177.584 -0.229 0.000 1.181 69 A CA 1.672 53.607 52.037 -0.169 0.000 0.620 69 A CB -0.293 18.624 19.000 -0.139 0.000 0.819 69 A HN 0.224 nan 8.150 nan 0.000 0.442 70 K N -0.275 119.944 120.400 -0.302 0.000 2.155 70 K HA 0.081 4.415 4.320 0.024 0.000 0.203 70 K C 2.045 178.237 176.600 -0.680 0.000 1.052 70 K CA 1.076 57.143 56.287 -0.367 0.000 0.948 70 K CB -0.324 32.037 32.500 -0.233 0.000 0.728 70 K HN 0.312 nan 8.250 nan 0.000 0.448 71 A N 1.159 123.394 122.820 -0.976 0.000 1.892 71 A HA -0.226 4.109 4.320 0.024 0.000 0.218 71 A C 2.084 179.448 177.584 -0.367 0.000 1.188 71 A CA 1.576 53.055 52.037 -0.929 0.000 0.631 71 A CB -0.599 18.130 19.000 -0.451 0.000 0.822 71 A HN 0.376 nan 8.150 nan 0.000 0.447 72 Q N -0.694 118.964 119.800 -0.237 0.000 2.079 72 Q HA -0.114 4.240 4.340 0.024 0.000 0.200 72 Q C 2.252 178.177 176.000 -0.125 0.000 0.974 72 Q CA 1.975 57.699 55.803 -0.132 0.000 0.840 72 Q CB -1.248 27.432 28.738 -0.098 0.000 0.898 72 Q HN 0.664 nan 8.270 nan 0.000 0.430 73 T N 1.836 116.299 114.554 -0.153 0.000 2.720 73 T HA -0.151 4.214 4.350 0.024 0.000 0.268 73 T C 1.220 175.863 174.700 -0.096 0.000 1.037 73 T CA 1.662 63.694 62.100 -0.114 0.000 1.144 73 T CB -0.253 68.545 68.868 -0.118 0.000 0.864 73 T HN 0.204 nan 8.240 nan 0.000 0.444 74 D N 0.450 120.776 120.400 -0.122 0.000 2.178 74 D HA -0.007 4.647 4.640 0.024 0.000 0.201 74 D C 2.400 178.677 176.300 -0.038 0.000 0.980 74 D CA 0.766 54.730 54.000 -0.059 0.000 0.842 74 D CB -0.122 40.658 40.800 -0.033 0.000 0.948 74 D HN 0.322 nan 8.370 nan 0.000 0.472 75 R N 0.313 120.783 120.500 -0.051 0.000 2.075 75 R HA -0.084 4.270 4.340 0.024 0.000 0.232 75 R C 2.191 178.465 176.300 -0.043 0.000 1.126 75 R CA 1.055 57.139 56.100 -0.026 0.000 0.963 75 R CB -0.171 30.115 30.300 -0.023 0.000 0.858 75 R HN 0.281 nan 8.270 nan 0.000 0.435 76 E N 0.864 121.029 120.200 -0.059 0.000 2.077 76 E HA -0.211 4.154 4.350 0.024 0.000 0.193 76 E C 1.171 177.705 176.600 -0.110 0.000 0.989 76 E CA 1.535 57.892 56.400 -0.073 0.000 0.800 76 E CB 0.092 29.752 29.700 -0.066 0.000 0.746 76 E HN 0.203 nan 8.360 nan 0.000 0.452 77 D N 0.356 120.690 120.400 -0.111 0.000 2.144 77 D HA -0.133 4.521 4.640 0.024 0.000 0.199 77 D C 2.072 178.239 176.300 -0.222 0.000 0.984 77 D CA 0.702 54.598 54.000 -0.173 0.000 0.834 77 D CB -0.112 40.614 40.800 -0.122 0.000 0.955 77 D HN 0.264 nan 8.370 nan 0.000 0.465 78 L N 0.283 121.434 121.223 -0.121 0.000 2.093 78 L HA -0.088 4.266 4.340 0.024 0.000 0.208 78 L C 2.549 179.348 176.870 -0.119 0.000 1.085 78 L CA 0.926 55.718 54.840 -0.080 0.000 0.755 78 L CB -0.096 41.988 42.059 0.041 0.000 0.904 78 L HN -0.077 nan 8.230 nan 0.000 0.435 79 R N -0.911 119.523 120.500 -0.111 0.000 2.092 79 R HA -0.109 4.245 4.340 0.024 0.000 0.231 79 R C 2.262 178.447 176.300 -0.191 0.000 1.119 79 R CA 1.748 57.781 56.100 -0.111 0.000 0.970 79 R CB -0.563 29.692 30.300 -0.075 0.000 0.864 79 R HN 0.305 nan 8.270 nan 0.000 0.440 80 T N 1.702 116.084 114.554 -0.288 0.000 2.708 80 T HA -0.108 4.256 4.350 0.024 0.000 0.266 80 T C 1.866 176.153 174.700 -0.688 0.000 1.037 80 T CA 1.119 62.926 62.100 -0.487 0.000 1.146 80 T CB -0.166 68.339 68.868 -0.605 0.000 0.865 80 T HN 0.121 nan 8.240 nan 0.000 0.435 81 L N 0.444 121.277 121.223 -0.649 0.000 2.131 81 L HA -0.050 4.304 4.340 0.024 0.000 0.210 81 L C 2.441 179.157 176.870 -0.257 0.000 1.092 81 L CA 0.917 55.384 54.840 -0.621 0.000 0.759 81 L CB -0.643 40.808 42.059 -1.013 0.000 0.903 81 L HN 0.259 nan 8.230 nan 0.000 0.435 82 L N -0.709 120.395 121.223 -0.199 0.000 2.012 82 L HA -0.249 4.106 4.340 0.024 0.000 0.210 82 L C 2.892 179.752 176.870 -0.017 0.000 1.073 82 L CA 1.425 56.220 54.840 -0.076 0.000 0.748 82 L CB -0.559 41.461 42.059 -0.065 0.000 0.891 82 L HN 0.242 nan 8.230 nan 0.000 0.431 83 R N -1.020 119.447 120.500 -0.055 0.000 2.070 83 R HA -0.189 4.165 4.340 0.024 0.000 0.233 83 R C 2.353 178.708 176.300 0.091 0.000 1.137 83 R CA 1.548 57.657 56.100 0.015 0.000 0.945 83 R CB -0.610 29.701 30.300 0.018 0.000 0.845 83 R HN 0.239 nan 8.270 nan 0.000 0.430 84 Y N -0.508 119.684 120.300 -0.179 0.000 2.256 84 Y HA -0.205 4.360 4.550 0.024 0.000 0.288 84 Y C 1.496 177.156 175.900 -0.402 0.000 1.155 84 Y CA 0.788 58.695 58.100 -0.322 0.000 1.203 84 Y CB -0.485 37.693 38.460 -0.470 0.000 0.980 84 Y HN 0.134 nan 8.280 nan 0.000 0.530 85 Y N -0.565 119.803 120.300 0.114 0.000 2.507 85 Y HA 0.175 4.739 4.550 0.024 0.000 0.254 85 Y C 0.279 176.219 175.900 0.067 0.000 1.171 85 Y CA -0.723 57.434 58.100 0.095 0.000 1.238 85 Y CB -0.734 37.805 38.460 0.132 0.000 1.148 85 Y HN 0.123 nan 8.280 nan 0.000 0.525 86 N N 0.740 119.527 118.700 0.145 0.000 2.738 86 N HA -0.231 4.523 4.740 0.024 0.000 0.249 86 N C -0.772 174.803 175.510 0.107 0.000 1.047 86 N CA 0.323 53.432 53.050 0.098 0.000 0.707 86 N CB -1.064 37.472 38.487 0.082 0.000 0.937 86 N HN 0.478 nan 8.380 nan 0.000 0.545 87 Q N 0.092 119.956 119.800 0.107 0.000 2.235 87 Q HA 0.503 4.857 4.340 0.024 0.000 0.256 87 Q C 0.240 176.288 176.000 0.081 0.000 0.951 87 Q CA -0.728 55.137 55.803 0.103 0.000 0.890 87 Q CB 1.635 30.431 28.738 0.096 0.000 1.279 87 Q HN 0.292 nan 8.270 nan 0.000 0.444 88 S N 0.897 116.653 115.700 0.093 0.000 2.572 88 S HA -0.076 4.408 4.470 0.024 0.000 0.267 88 S C 0.396 175.055 174.600 0.099 0.000 1.361 88 S CA 0.177 58.426 58.200 0.083 0.000 1.009 88 S CB 0.507 63.754 63.200 0.079 0.000 0.888 88 S HN 0.677 nan 8.310 nan 0.000 0.553 89 E N 1.378 121.624 120.200 0.076 0.000 2.444 89 E HA 0.249 4.613 4.350 0.024 0.000 0.191 89 E C 1.334 177.985 176.600 0.085 0.000 1.041 89 E CA 0.281 56.728 56.400 0.079 0.000 0.883 89 E CB 0.036 29.765 29.700 0.049 0.000 1.024 89 E HN 0.690 nan 8.360 nan 0.000 0.470 90 A N 0.644 123.514 122.820 0.084 0.000 2.147 90 A HA 0.242 4.577 4.320 0.024 0.000 0.211 90 A C 1.244 178.855 177.584 0.046 0.000 1.160 90 A CA 0.429 52.500 52.037 0.056 0.000 0.781 90 A CB 0.272 19.296 19.000 0.040 0.000 0.842 90 A HN 0.218 nan 8.150 nan 0.000 0.475 91 G N -0.760 108.083 108.800 0.071 0.000 2.462 91 G HA2 0.432 4.406 3.960 0.024 0.000 0.319 91 G HA3 0.432 4.406 3.960 0.024 0.000 0.319 91 G C -0.239 174.613 174.900 -0.080 0.000 1.171 91 G CA 0.108 45.184 45.100 -0.041 0.000 0.920 91 G HN 0.200 nan 8.290 nan 0.000 0.499 92 S N -0.117 115.460 115.700 -0.205 0.000 2.513 92 S HA 0.475 4.959 4.470 0.024 0.000 0.276 92 S C -0.401 173.941 174.600 -0.430 0.000 1.254 92 S CA -0.671 57.424 58.200 -0.174 0.000 1.053 92 S CB 0.077 63.211 63.200 -0.111 0.000 0.958 92 S HN 0.554 nan 8.310 nan 0.000 0.491 93 H N 1.996 121.054 119.070 -0.020 0.000 2.894 93 H HA 0.475 5.046 4.556 0.024 0.000 0.368 93 H C -0.641 174.664 175.328 -0.038 0.000 1.181 93 H CA -0.620 55.379 56.048 -0.082 0.000 1.146 93 H CB 1.981 31.733 29.762 -0.017 0.000 1.839 93 H HN 0.525 nan 8.280 nan 0.000 0.557 94 T N 2.256 116.818 114.554 0.014 0.000 2.841 94 T HA 0.349 4.714 4.350 0.024 0.000 0.283 94 T C -0.736 174.047 174.700 0.137 0.000 1.000 94 T CA -0.639 61.494 62.100 0.054 0.000 0.977 94 T CB 1.456 70.322 68.868 -0.004 0.000 0.979 94 T HN 0.167 nan 8.240 nan 0.000 0.446 95 L N 3.374 124.712 121.223 0.191 0.000 2.376 95 L HA 0.548 4.902 4.340 0.024 0.000 0.275 95 L C -0.930 176.061 176.870 0.201 0.000 0.987 95 L CA -0.225 54.744 54.840 0.215 0.000 0.828 95 L CB 1.726 43.896 42.059 0.185 0.000 1.249 95 L HN 0.634 nan 8.230 nan 0.000 0.409 96 Q N 4.053 123.971 119.800 0.198 0.000 2.365 96 Q HA 0.525 4.880 4.340 0.024 0.000 0.269 96 Q C -1.152 174.982 176.000 0.223 0.000 1.061 96 Q CA -0.678 55.255 55.803 0.218 0.000 0.816 96 Q CB 2.621 31.474 28.738 0.192 0.000 1.325 96 Q HN 0.649 nan 8.270 nan 0.000 0.446 97 N N 2.494 121.345 118.700 0.253 0.000 2.260 97 N HA 0.460 5.214 4.740 0.024 0.000 0.293 97 N C -1.771 173.886 175.510 0.245 0.000 1.058 97 N CA -0.363 52.796 53.050 0.181 0.000 0.824 97 N CB 1.819 40.321 38.487 0.025 0.000 1.551 97 N HN 0.495 nan 8.380 nan 0.000 0.475 98 M N 3.912 123.574 119.600 0.103 0.000 2.393 98 M HA 0.367 4.861 4.480 0.024 0.000 0.299 98 M C -1.958 174.348 176.300 0.011 0.000 1.103 98 M CA -0.437 54.833 55.300 -0.050 0.000 0.910 98 M CB 1.332 33.853 32.600 -0.131 0.000 1.659 98 M HN 0.662 nan 8.290 nan 0.000 0.445 99 Y N 1.666 121.949 120.300 -0.028 0.000 2.655 99 Y HA 0.931 5.495 4.550 0.023 0.000 0.336 99 Y C -0.487 175.542 175.900 0.216 0.000 1.154 99 Y CA -0.285 57.878 58.100 0.104 0.000 1.055 99 Y CB 1.069 39.584 38.460 0.092 0.000 1.295 99 Y HN 0.990 nan 8.280 nan 0.000 0.465 100 G N -0.651 108.502 108.800 0.587 0.000 2.352 100 G HA2 0.445 4.419 3.960 0.024 0.000 0.283 100 G HA3 0.445 4.419 3.960 0.024 0.000 0.283 100 G C -1.620 173.559 174.900 0.464 0.000 1.308 100 G CA -0.440 44.966 45.100 0.511 0.000 0.892 100 G HN 1.737 nan 8.290 nan 0.000 0.504 101 c N -1.027 117.788 118.600 0.358 0.000 2.994 101 c HA 0.865 5.449 4.570 0.024 0.000 0.305 101 c C -1.390 172.848 174.090 0.247 0.000 1.251 101 c CA -1.265 55.225 56.329 0.268 0.000 1.478 101 c CB 1.678 44.283 42.510 0.159 0.000 1.922 101 c HN 0.732 nan 8.230 nan 0.000 0.472 102 D N 1.554 122.077 120.400 0.205 0.000 2.217 102 D HA 0.615 5.269 4.640 0.024 0.000 0.243 102 D C 0.063 176.421 176.300 0.097 0.000 1.054 102 D CA -0.022 54.077 54.000 0.165 0.000 0.838 102 D CB 2.067 42.970 40.800 0.171 0.000 1.162 102 D HN 0.886 nan 8.370 nan 0.000 0.472 103 V N -0.896 119.075 119.914 0.095 0.000 2.919 103 V HA 0.972 5.106 4.120 0.024 0.000 0.316 103 V C 0.544 176.665 176.094 0.044 0.000 1.077 103 V CA -0.798 61.541 62.300 0.064 0.000 0.977 103 V CB 1.633 33.500 31.823 0.073 0.000 1.039 103 V HN 0.463 nan 8.190 nan 0.000 0.441 104 G N 0.992 109.806 108.800 0.022 0.000 2.535 104 G HA2 0.593 4.568 3.960 0.024 0.000 0.303 104 G HA3 0.593 4.568 3.960 0.024 0.000 0.303 104 G C -1.912 172.996 174.900 0.014 0.000 1.237 104 G CA -1.244 43.856 45.100 0.001 0.000 0.986 104 G HN 0.630 nan 8.290 nan 0.000 0.494 105 P HA -0.044 nan 4.420 nan 0.000 0.220 105 P C 1.257 178.573 177.300 0.026 0.000 1.148 105 P CA 1.236 64.345 63.100 0.016 0.000 0.803 105 P CB 0.142 31.837 31.700 -0.008 0.000 0.782 106 D N -1.105 119.301 120.400 0.011 0.000 2.378 106 D HA -0.024 4.630 4.640 0.024 0.000 0.227 106 D C 1.386 177.690 176.300 0.006 0.000 1.012 106 D CA 0.987 54.991 54.000 0.005 0.000 0.905 106 D CB -0.877 39.921 40.800 -0.003 0.000 0.895 106 D HN 0.241 nan 8.370 nan 0.000 0.532 107 G N 1.073 109.885 108.800 0.020 0.000 2.159 107 G HA2 -0.339 3.635 3.960 0.024 0.000 0.256 107 G HA3 -0.339 3.635 3.960 0.024 0.000 0.256 107 G C 0.277 175.180 174.900 0.005 0.000 0.977 107 G CA 0.236 45.346 45.100 0.016 0.000 0.652 107 G HN 0.661 nan 8.290 nan 0.000 0.531 108 R N -0.249 120.253 120.500 0.003 0.000 2.500 108 R HA 0.623 4.977 4.340 0.024 0.000 0.275 108 R C 0.574 176.874 176.300 0.000 0.000 1.051 108 R CA -0.886 55.211 56.100 -0.005 0.000 1.088 108 R CB 0.344 30.639 30.300 -0.009 0.000 1.063 108 R HN 0.314 nan 8.270 nan 0.000 0.511 109 L N 5.045 126.263 121.223 -0.007 0.000 2.562 109 L HA 0.018 4.372 4.340 0.024 0.000 0.271 109 L C 0.258 177.119 176.870 -0.014 0.000 1.167 109 L CA 0.749 55.584 54.840 -0.008 0.000 0.917 109 L CB 0.455 42.501 42.059 -0.021 0.000 1.187 109 L HN 0.777 nan 8.230 nan 0.000 0.482 110 L N 4.172 125.391 121.223 -0.007 0.000 2.357 110 L HA 0.298 4.652 4.340 0.024 0.000 0.211 110 L C 0.754 177.595 176.870 -0.049 0.000 1.075 110 L CA 0.043 54.873 54.840 -0.016 0.000 0.830 110 L CB -0.139 41.922 42.059 0.004 0.000 0.996 110 L HN 0.565 nan 8.230 nan 0.000 0.467 111 R N -0.110 120.347 120.500 -0.071 0.000 2.633 111 R HA 0.418 4.773 4.340 0.024 0.000 0.256 111 R C -1.214 174.942 176.300 -0.240 0.000 1.131 111 R CA -0.134 55.846 56.100 -0.200 0.000 0.994 111 R CB 1.882 32.028 30.300 -0.255 0.000 1.261 111 R HN 0.049 nan 8.270 nan 0.000 0.446 112 G N 2.039 110.663 108.800 -0.293 0.000 2.441 112 G HA2 0.689 4.663 3.960 0.024 0.000 0.334 112 G HA3 0.689 4.663 3.960 0.024 0.000 0.334 112 G C -1.472 173.200 174.900 -0.380 0.000 1.161 112 G CA -0.189 44.799 45.100 -0.187 0.000 0.935 112 G HN 0.363 nan 8.290 nan 0.000 0.488 113 Y N -0.379 120.019 120.300 0.163 0.000 2.524 113 Y HA 0.558 5.122 4.550 0.023 0.000 0.347 113 Y C -0.294 175.782 175.900 0.294 0.000 1.005 113 Y CA -1.005 57.205 58.100 0.183 0.000 1.025 113 Y CB 2.785 41.332 38.460 0.145 0.000 1.275 113 Y HN 0.618 nan 8.280 nan 0.000 0.460 114 H N 3.312 122.589 119.070 0.345 0.000 3.287 114 H HA 0.269 4.839 4.556 0.024 0.000 0.330 114 H C -1.856 173.700 175.328 0.379 0.000 1.064 114 H CA -0.581 55.674 56.048 0.346 0.000 1.544 114 H CB 1.343 31.251 29.762 0.243 0.000 1.918 114 H HN 0.943 nan 8.280 nan 0.000 0.477 115 Q N 3.908 123.886 119.800 0.298 0.000 2.379 115 Q HA 0.517 4.871 4.340 0.024 0.000 0.278 115 Q C -1.584 174.591 176.000 0.292 0.000 1.068 115 Q CA -1.131 54.899 55.803 0.377 0.000 0.816 115 Q CB 3.088 32.014 28.738 0.314 0.000 1.387 115 Q HN 0.395 nan 8.270 nan 0.000 0.413 116 D N 0.378 121.000 120.400 0.369 0.000 2.575 116 D HA 0.693 5.348 4.640 0.024 0.000 0.236 116 D C -1.263 175.234 176.300 0.327 0.000 1.075 116 D CA -0.458 53.739 54.000 0.330 0.000 0.860 116 D CB 2.333 43.364 40.800 0.386 0.000 1.475 116 D HN 0.693 nan 8.370 nan 0.000 0.474 117 A N 1.454 124.435 122.820 0.269 0.000 2.435 117 A HA 0.551 4.885 4.320 0.024 0.000 0.304 117 A C -1.894 175.841 177.584 0.251 0.000 1.064 117 A CA -0.637 51.557 52.037 0.263 0.000 0.727 117 A CB 1.697 20.817 19.000 0.200 0.000 1.284 117 A HN 0.498 nan 8.150 nan 0.000 0.415 118 Y N 1.303 121.651 120.300 0.080 0.000 2.350 118 Y HA 0.445 5.009 4.550 0.023 0.000 0.338 118 Y C -0.247 175.659 175.900 0.010 0.000 0.961 118 Y CA -0.919 57.180 58.100 -0.002 0.000 1.100 118 Y CB 1.219 39.624 38.460 -0.092 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.435 124.574 120.400 -0.434 0.000 2.751 119 D HA -0.186 4.468 4.640 0.024 0.000 0.233 119 D C 1.182 177.399 176.300 -0.138 0.000 1.149 119 D CA 1.948 55.733 54.000 -0.359 0.000 0.682 119 D CB -1.175 39.304 40.800 -0.535 0.000 1.068 119 D HN 1.275 nan 8.370 nan 0.000 0.429 120 G N -0.738 108.037 108.800 -0.042 0.000 2.168 120 G HA2 -0.382 3.593 3.960 0.024 0.000 0.263 120 G HA3 -0.382 3.593 3.960 0.024 0.000 0.263 120 G C 0.220 175.143 174.900 0.039 0.000 0.977 120 G CA 0.870 45.975 45.100 0.007 0.000 0.659 120 G HN 0.495 nan 8.290 nan 0.000 0.533 121 K N 1.063 121.501 120.400 0.063 0.000 2.292 121 K HA 0.388 4.722 4.320 0.024 0.000 0.257 121 K C -0.229 176.480 176.600 0.180 0.000 0.940 121 K CA -0.965 55.383 56.287 0.103 0.000 0.811 121 K CB 1.374 33.927 32.500 0.088 0.000 1.120 121 K HN 0.133 nan 8.250 nan 0.000 0.428 122 D N 1.798 122.300 120.400 0.171 0.000 2.629 122 D HA -0.166 4.488 4.640 0.024 0.000 0.228 122 D C -0.138 176.331 176.300 0.282 0.000 1.127 122 D CA 1.219 55.347 54.000 0.213 0.000 0.855 122 D CB 0.499 41.398 40.800 0.166 0.000 1.180 122 D HN 0.553 nan 8.370 nan 0.000 0.484 123 Y N 2.912 123.317 120.300 0.176 0.000 2.808 123 Y HA 0.354 4.919 4.550 0.024 0.000 0.244 123 Y C 0.115 176.097 175.900 0.137 0.000 1.033 123 Y CA -0.015 58.189 58.100 0.173 0.000 1.415 123 Y CB 0.688 39.262 38.460 0.189 0.000 1.420 123 Y HN 0.409 nan 8.280 nan 0.000 0.484 124 I N 1.068 121.768 120.570 0.217 0.000 2.656 124 I HA 0.683 4.867 4.170 0.024 0.000 0.292 124 I C -1.755 174.619 176.117 0.427 0.000 1.144 124 I CA -0.970 60.437 61.300 0.179 0.000 1.038 124 I CB 1.968 39.948 38.000 -0.033 0.000 1.244 124 I HN 0.232 nan 8.210 nan 0.000 0.420 125 A N 6.499 129.604 122.820 0.475 0.000 2.414 125 A HA 0.674 5.008 4.320 0.024 0.000 0.306 125 A C -1.572 176.329 177.584 0.528 0.000 1.054 125 A CA -0.571 51.765 52.037 0.499 0.000 0.724 125 A CB 1.617 20.810 19.000 0.322 0.000 1.267 125 A HN 0.666 nan 8.150 nan 0.000 0.418 126 L N 2.421 123.860 121.223 0.359 0.000 2.361 126 L HA 0.259 4.613 4.340 0.024 0.000 0.278 126 L C 0.055 176.879 176.870 -0.077 0.000 1.113 126 L CA -0.063 54.658 54.840 -0.198 0.000 0.849 126 L CB -0.147 41.741 42.059 -0.285 0.000 1.155 126 L HN 0.694 nan 8.230 nan 0.000 0.452 127 N N 3.218 121.827 118.700 -0.152 0.000 2.371 127 N HA -0.056 4.699 4.740 0.024 0.000 0.243 127 N C 0.799 176.244 175.510 -0.109 0.000 1.287 127 N CA 0.049 53.054 53.050 -0.074 0.000 0.911 127 N CB 0.400 38.844 38.487 -0.071 0.000 1.142 127 N HN 0.730 nan 8.380 nan 0.000 0.451 128 E N 0.254 120.406 120.200 -0.080 0.000 2.265 128 E HA -0.214 4.150 4.350 0.024 0.000 0.196 128 E C 0.292 176.822 176.600 -0.117 0.000 0.996 128 E CA 1.063 57.395 56.400 -0.114 0.000 0.832 128 E CB 0.059 29.707 29.700 -0.087 0.000 0.756 128 E HN 0.557 nan 8.360 nan 0.000 0.491 129 D N 0.488 120.824 120.400 -0.106 0.000 2.350 129 D HA -0.203 4.451 4.640 0.024 0.000 0.216 129 D C 1.086 177.307 176.300 -0.131 0.000 0.968 129 D CA 0.550 54.488 54.000 -0.104 0.000 0.894 129 D CB -0.486 40.261 40.800 -0.088 0.000 0.909 129 D HN 0.408 nan 8.370 nan 0.000 0.520 130 L N -0.364 120.755 121.223 -0.172 0.000 3.843 130 L HA -0.270 4.085 4.340 0.024 0.000 0.411 130 L C 0.731 177.458 176.870 -0.239 0.000 1.205 130 L CA 0.663 55.379 54.840 -0.206 0.000 0.945 130 L CB -2.660 39.317 42.059 -0.136 0.000 1.929 130 L HN 0.398 nan 8.230 nan 0.000 0.934 131 S N -3.662 111.878 115.700 -0.267 0.000 2.617 131 S HA 0.259 4.743 4.470 0.024 0.000 0.278 131 S C 0.362 174.800 174.600 -0.270 0.000 1.082 131 S CA 0.280 58.346 58.200 -0.224 0.000 1.228 131 S CB 0.969 64.097 63.200 -0.120 0.000 1.130 131 S HN 0.530 nan 8.310 nan 0.000 0.621 132 S N -0.385 115.109 115.700 -0.344 0.000 2.667 132 S HA 0.829 5.313 4.470 0.024 0.000 0.292 132 S C -1.775 172.607 174.600 -0.363 0.000 1.126 132 S CA -0.893 57.160 58.200 -0.245 0.000 0.881 132 S CB 0.842 64.002 63.200 -0.067 0.000 1.132 132 S HN 0.456 nan 8.310 nan 0.000 0.492 133 W N 0.210 121.549 121.300 0.064 0.000 2.736 133 W HA 0.573 5.247 4.660 0.023 0.000 0.335 133 W C -0.540 176.012 176.519 0.055 0.000 1.059 133 W CA -0.578 56.818 57.345 0.086 0.000 1.226 133 W CB 2.351 31.877 29.460 0.109 0.000 1.416 133 W HN 0.580 nan 8.180 nan 0.000 0.505 134 T N 2.826 117.573 114.554 0.323 0.000 2.821 134 T HA 0.570 4.934 4.350 0.024 0.000 0.307 134 T C -0.141 174.653 174.700 0.157 0.000 1.034 134 T CA -0.401 61.814 62.100 0.192 0.000 0.953 134 T CB 0.405 69.361 68.868 0.148 0.000 0.968 134 T HN 0.465 nan 8.240 nan 0.000 0.462 135 A N 2.332 125.189 122.820 0.063 0.000 2.301 135 A HA 0.730 5.064 4.320 0.024 0.000 0.298 135 A C 1.335 178.886 177.584 -0.054 0.000 1.185 135 A CA -0.546 51.449 52.037 -0.070 0.000 0.830 135 A CB 0.451 19.364 19.000 -0.145 0.000 1.112 135 A HN 0.923 nan 8.150 nan 0.000 0.508 136 A N 2.055 124.828 122.820 -0.078 0.000 2.072 136 A HA 0.364 4.698 4.320 0.024 0.000 0.216 136 A C 0.579 178.162 177.584 -0.003 0.000 1.156 136 A CA 1.560 53.596 52.037 -0.003 0.000 0.701 136 A CB -0.311 18.721 19.000 0.053 0.000 0.816 136 A HN 0.965 nan 8.150 nan 0.000 0.458 137 D N -4.846 115.520 120.400 -0.057 0.000 2.779 137 D HA 0.190 4.845 4.640 0.024 0.000 0.331 137 D C 0.581 176.819 176.300 -0.102 0.000 1.331 137 D CA 0.312 54.298 54.000 -0.023 0.000 0.866 137 D CB -0.240 40.613 40.800 0.089 0.000 1.409 137 D HN -0.041 nan 8.370 nan 0.000 0.486 138 T N -3.161 111.339 114.554 -0.089 0.000 2.995 138 T HA 0.101 4.465 4.350 0.024 0.000 0.269 138 T C 1.818 176.358 174.700 -0.266 0.000 1.091 138 T CA 1.272 63.279 62.100 -0.155 0.000 1.128 138 T CB -0.550 68.246 68.868 -0.120 0.000 0.891 138 T HN 0.579 nan 8.240 nan 0.000 0.492 139 A N 2.041 124.684 122.820 -0.295 0.000 1.855 139 A HA 0.404 4.738 4.320 0.024 0.000 0.215 139 A C 2.814 180.169 177.584 -0.381 0.000 1.191 139 A CA 1.604 53.379 52.037 -0.436 0.000 0.613 139 A CB -1.421 17.203 19.000 -0.626 0.000 0.829 139 A HN 0.728 nan 8.150 nan 0.000 0.442 140 A N -0.822 121.709 122.820 -0.482 0.000 2.070 140 A HA -0.160 4.174 4.320 0.024 0.000 0.220 140 A C 2.014 179.294 177.584 -0.507 0.000 1.159 140 A CA 1.534 53.075 52.037 -0.827 0.000 0.656 140 A CB -0.505 17.793 19.000 -1.171 0.000 0.800 140 A HN 0.679 nan 8.150 nan 0.000 0.453 141 Q N -0.557 119.025 119.800 -0.363 0.000 2.224 141 Q HA -0.087 4.268 4.340 0.024 0.000 0.203 141 Q C 1.725 177.543 176.000 -0.304 0.000 0.970 141 Q CA 0.951 56.588 55.803 -0.277 0.000 0.865 141 Q CB -0.173 28.447 28.738 -0.197 0.000 0.922 141 Q HN 0.616 nan 8.270 nan 0.000 0.445 142 I N 0.265 120.605 120.570 -0.383 0.000 2.252 142 I HA -0.199 3.985 4.170 0.024 0.000 0.245 142 I C 2.066 177.973 176.117 -0.350 0.000 1.102 142 I CA 1.418 62.478 61.300 -0.400 0.000 1.385 142 I CB -1.483 36.118 38.000 -0.665 0.000 1.064 142 I HN 0.170 nan 8.210 nan 0.000 0.414 143 T N 0.705 115.028 114.554 -0.385 0.000 2.708 143 T HA -0.265 4.099 4.350 0.024 0.000 0.266 143 T C 1.870 176.109 174.700 -0.769 0.000 1.037 143 T CA 1.809 63.545 62.100 -0.607 0.000 1.146 143 T CB -0.286 68.151 68.868 -0.718 0.000 0.865 143 T HN 0.409 nan 8.240 nan 0.000 0.435 144 Q N 0.881 120.317 119.800 -0.607 0.000 2.077 144 Q HA -0.193 4.161 4.340 0.024 0.000 0.206 144 Q C 2.408 178.258 176.000 -0.250 0.000 0.989 144 Q CA 1.557 57.075 55.803 -0.475 0.000 0.853 144 Q CB -0.086 28.495 28.738 -0.262 0.000 0.907 144 Q HN 0.450 nan 8.270 nan 0.000 0.418 145 R N 0.077 120.458 120.500 -0.198 0.000 2.091 145 R HA -0.111 4.243 4.340 0.024 0.000 0.238 145 R C 2.460 178.722 176.300 -0.063 0.000 1.136 145 R CA 1.781 57.819 56.100 -0.103 0.000 0.959 145 R CB -0.124 30.109 30.300 -0.111 0.000 0.856 145 R HN 0.237 nan 8.270 nan 0.000 0.437 146 K N -0.664 119.676 120.400 -0.100 0.000 2.097 146 K HA -0.153 4.181 4.320 0.024 0.000 0.205 146 K C 1.800 178.493 176.600 0.154 0.000 1.050 146 K CA 1.114 57.403 56.287 0.002 0.000 0.938 146 K CB -0.044 32.447 32.500 -0.016 0.000 0.718 146 K HN 0.233 nan 8.250 nan 0.000 0.442 147 W N 1.820 123.009 121.300 -0.186 0.000 2.436 147 W HA -0.015 4.660 4.660 0.024 0.000 0.284 147 W C 1.785 178.281 176.519 -0.038 0.000 1.225 147 W CA 0.371 57.596 57.345 -0.200 0.000 1.271 147 W CB -0.562 28.559 29.460 -0.565 0.000 1.114 147 W HN 0.186 nan 8.180 nan 0.000 0.559 148 E N -0.060 120.253 120.200 0.188 0.000 2.072 148 E HA -0.133 4.231 4.350 0.024 0.000 0.191 148 E C 2.339 179.013 176.600 0.123 0.000 0.985 148 E CA 1.441 57.956 56.400 0.191 0.000 0.801 148 E CB -0.385 29.403 29.700 0.147 0.000 0.750 148 E HN 0.093 nan 8.360 nan 0.000 0.452 149 A N 1.167 124.038 122.820 0.086 0.000 1.933 149 A HA -0.088 4.247 4.320 0.024 0.000 0.218 149 A C 2.213 179.832 177.584 0.057 0.000 1.175 149 A CA 1.677 53.749 52.037 0.058 0.000 0.628 149 A CB -0.362 18.661 19.000 0.038 0.000 0.814 149 A HN 0.272 nan 8.150 nan 0.000 0.444 150 A N -1.783 121.081 122.820 0.073 0.000 2.275 150 A HA 0.364 4.698 4.320 0.024 0.000 0.212 150 A C 0.992 178.595 177.584 0.032 0.000 1.201 150 A CA 0.228 52.291 52.037 0.044 0.000 0.843 150 A CB -0.278 18.746 19.000 0.041 0.000 0.873 150 A HN 0.448 nan 8.150 nan 0.000 0.492 151 R N -1.335 119.204 120.500 0.065 0.000 3.333 151 R HA -0.158 4.196 4.340 0.024 0.000 0.256 151 R C 0.638 176.959 176.300 0.034 0.000 1.010 151 R CA 0.442 56.580 56.100 0.062 0.000 0.680 151 R CB -2.258 28.061 30.300 0.031 0.000 1.102 151 R HN 0.334 nan 8.270 nan 0.000 0.440 152 V N -0.269 119.675 119.914 0.049 0.000 2.358 152 V HA -0.268 3.866 4.120 0.024 0.000 0.246 152 V C 2.572 178.671 176.094 0.008 0.000 1.047 152 V CA 2.300 64.558 62.300 -0.070 0.000 1.035 152 V CB -0.353 31.264 31.823 -0.344 0.000 0.658 152 V HN 0.709 nan 8.190 nan 0.000 0.452 153 A N -0.193 122.735 122.820 0.180 0.000 1.940 153 A HA -0.261 4.073 4.320 0.024 0.000 0.219 153 A C 2.069 179.603 177.584 -0.084 0.000 1.176 153 A CA 2.052 54.070 52.037 -0.032 0.000 0.631 153 A CB -0.470 18.421 19.000 -0.181 0.000 0.814 153 A HN 0.556 nan 8.150 nan 0.000 0.446 154 E N 0.032 120.211 120.200 -0.035 0.000 2.077 154 E HA -0.189 4.175 4.350 0.024 0.000 0.193 154 E C 2.265 178.839 176.600 -0.044 0.000 0.989 154 E CA 1.634 58.011 56.400 -0.038 0.000 0.800 154 E CB -0.267 29.422 29.700 -0.018 0.000 0.746 154 E HN 0.757 nan 8.360 nan 0.000 0.452 155 Q N -0.203 119.563 119.800 -0.056 0.000 2.123 155 Q HA -0.039 4.316 4.340 0.024 0.000 0.199 155 Q C 2.301 178.268 176.000 -0.055 0.000 0.966 155 Q CA 0.829 56.596 55.803 -0.061 0.000 0.845 155 Q CB -0.079 28.602 28.738 -0.095 0.000 0.907 155 Q HN 0.318 nan 8.270 nan 0.000 0.439 156 L N 0.394 121.561 121.223 -0.095 0.000 2.083 156 L HA -0.179 4.176 4.340 0.024 0.000 0.209 156 L C 2.694 179.572 176.870 0.013 0.000 1.083 156 L CA 1.224 56.022 54.840 -0.070 0.000 0.752 156 L CB -0.560 41.399 42.059 -0.166 0.000 0.899 156 L HN 0.214 nan 8.230 nan 0.000 0.433 157 R N 0.765 121.244 120.500 -0.035 0.000 2.092 157 R HA -0.139 4.215 4.340 0.024 0.000 0.231 157 R C 2.336 178.633 176.300 -0.005 0.000 1.119 157 R CA 1.349 57.430 56.100 -0.031 0.000 0.970 157 R CB -0.185 30.078 30.300 -0.063 0.000 0.864 157 R HN 0.304 nan 8.270 nan 0.000 0.440 158 A N 0.255 123.078 122.820 0.006 0.000 1.933 158 A HA -0.212 4.123 4.320 0.024 0.000 0.218 158 A C 1.987 179.594 177.584 0.038 0.000 1.175 158 A CA 1.273 53.319 52.037 0.014 0.000 0.628 158 A CB -0.804 18.204 19.000 0.015 0.000 0.814 158 A HN 0.643 nan 8.150 nan 0.000 0.444 159 Y N 0.465 120.748 120.300 -0.027 0.000 2.133 159 Y HA -0.115 4.449 4.550 0.023 0.000 0.287 159 Y C 1.892 177.816 175.900 0.040 0.000 1.134 159 Y CA 1.848 59.944 58.100 -0.007 0.000 1.133 159 Y CB -0.368 38.058 38.460 -0.057 0.000 0.987 159 Y HN 0.185 nan 8.280 nan 0.000 0.502 160 L N 0.134 121.333 121.223 -0.040 0.000 2.083 160 L HA -0.183 4.172 4.340 0.024 0.000 0.209 160 L C 2.268 179.076 176.870 -0.103 0.000 1.083 160 L CA 1.753 56.551 54.840 -0.070 0.000 0.752 160 L CB -0.449 41.660 42.059 0.082 0.000 0.899 160 L HN 0.305 nan 8.230 nan 0.000 0.433 161 E N -0.650 119.505 120.200 -0.075 0.000 2.299 161 E HA -0.024 4.340 4.350 0.024 0.000 0.193 161 E C 1.763 178.324 176.600 -0.064 0.000 0.998 161 E CA 0.585 56.950 56.400 -0.058 0.000 0.851 161 E CB 0.178 29.854 29.700 -0.040 0.000 0.795 161 E HN 0.530 nan 8.360 nan 0.000 0.492 162 G N 0.946 109.696 108.800 -0.084 0.000 2.606 162 G HA2 -0.078 3.896 3.960 0.024 0.000 0.213 162 G HA3 -0.078 3.896 3.960 0.024 0.000 0.213 162 G C 1.125 175.987 174.900 -0.063 0.000 2.020 162 G CA -0.170 44.898 45.100 -0.053 0.000 0.814 162 G HN -0.005 nan 8.290 nan 0.000 0.685 163 E N -0.504 119.650 120.200 -0.076 0.000 2.118 163 E HA -0.166 4.199 4.350 0.024 0.000 0.195 163 E C 2.481 179.068 176.600 -0.023 0.000 0.992 163 E CA 1.010 57.450 56.400 0.067 0.000 0.804 163 E CB -0.255 29.497 29.700 0.087 0.000 0.741 163 E HN 0.333 nan 8.360 nan 0.000 0.458 164 c N 0.407 118.719 118.600 -0.479 0.000 2.393 164 c HA -0.154 4.430 4.570 0.024 0.000 0.276 164 c C 2.736 176.822 174.090 -0.006 0.000 1.215 164 c CA 0.949 57.111 56.329 -0.278 0.000 1.743 164 c CB -0.838 41.452 42.510 -0.366 0.000 2.044 164 c HN 0.209 nan 8.230 nan 0.000 0.464 165 V N 0.917 120.805 119.914 -0.043 0.000 2.427 165 V HA -0.117 4.018 4.120 0.024 0.000 0.248 165 V C 2.643 178.722 176.094 -0.024 0.000 1.051 165 V CA 2.075 64.369 62.300 -0.010 0.000 1.048 165 V CB -0.652 31.156 31.823 -0.025 0.000 0.666 165 V HN 0.547 nan 8.190 nan 0.000 0.456 166 E N -1.103 119.085 120.200 -0.020 0.000 2.072 166 E HA -0.176 4.189 4.350 0.024 0.000 0.190 166 E C 1.990 178.449 176.600 -0.235 0.000 0.982 166 E CA 1.161 57.496 56.400 -0.109 0.000 0.803 166 E CB -0.251 29.386 29.700 -0.105 0.000 0.755 166 E HN 0.763 nan 8.360 nan 0.000 0.453 167 W N 1.020 122.181 121.300 -0.231 0.000 2.418 167 W HA -0.063 4.609 4.660 0.020 0.000 0.292 167 W C 2.202 178.286 176.519 -0.726 0.000 1.213 167 W CA 0.301 57.355 57.345 -0.485 0.000 1.283 167 W CB -0.723 28.517 29.460 -0.367 0.000 1.119 167 W HN 0.099 nan 8.180 nan 0.000 0.542 168 L N 1.480 122.628 121.223 -0.125 0.000 2.043 168 L HA -0.194 4.160 4.340 0.024 0.000 0.212 168 L C 2.518 179.301 176.870 -0.146 0.000 1.075 168 L CA 2.146 56.955 54.840 -0.051 0.000 0.752 168 L CB -0.950 41.149 42.059 0.066 0.000 0.891 168 L HN 0.068 nan 8.230 nan 0.000 0.432 169 R N -0.564 119.838 120.500 -0.163 0.000 2.075 169 R HA -0.184 4.170 4.340 0.024 0.000 0.232 169 R C 2.588 178.758 176.300 -0.216 0.000 1.126 169 R CA 1.487 57.486 56.100 -0.168 0.000 0.963 169 R CB -0.424 29.791 30.300 -0.141 0.000 0.858 169 R HN 0.448 nan 8.270 nan 0.000 0.435 170 R N -0.406 119.914 120.500 -0.300 0.000 2.073 170 R HA -0.189 4.165 4.340 0.024 0.000 0.234 170 R C 1.824 178.040 176.300 -0.141 0.000 1.134 170 R CA 1.794 57.719 56.100 -0.291 0.000 0.952 170 R CB -0.454 29.550 30.300 -0.492 0.000 0.850 170 R HN 0.288 nan 8.270 nan 0.000 0.433 171 Y N 1.058 121.268 120.300 -0.149 0.000 2.181 171 Y HA -0.157 4.406 4.550 0.022 0.000 0.288 171 Y C 2.297 177.837 175.900 -0.601 0.000 1.146 171 Y CA 0.778 58.680 58.100 -0.329 0.000 1.164 171 Y CB -0.798 37.455 38.460 -0.345 0.000 0.982 171 Y HN 0.058 nan 8.280 nan 0.000 0.515 172 L N -0.367 120.665 121.223 -0.318 0.000 2.083 172 L HA -0.208 4.146 4.340 0.024 0.000 0.209 172 L C 2.520 179.199 176.870 -0.319 0.000 1.083 172 L CA 1.707 56.301 54.840 -0.410 0.000 0.752 172 L CB -0.389 41.431 42.059 -0.400 0.000 0.899 172 L HN 0.120 nan 8.230 nan 0.000 0.433 173 E N 0.537 120.604 120.200 -0.223 0.000 2.047 173 E HA -0.194 4.170 4.350 0.024 0.000 0.191 173 E C 1.899 178.417 176.600 -0.137 0.000 0.987 173 E CA 1.492 57.798 56.400 -0.156 0.000 0.799 173 E CB -0.082 29.545 29.700 -0.122 0.000 0.752 173 E HN 0.307 nan 8.360 nan 0.000 0.449 174 N N -0.244 118.386 118.700 -0.116 0.000 2.244 174 N HA -0.043 4.712 4.740 0.024 0.000 0.183 174 N C 1.197 176.666 175.510 -0.069 0.000 1.016 174 N CA 1.402 54.438 53.050 -0.025 0.000 0.866 174 N CB -0.381 38.179 38.487 0.120 0.000 0.980 174 N HN 0.268 nan 8.380 nan 0.000 0.430 175 G N 0.778 109.334 108.800 -0.406 0.000 3.609 175 G HA2 0.014 3.988 3.960 0.024 0.000 0.280 175 G HA3 0.014 3.988 3.960 0.024 0.000 0.280 175 G C 1.097 175.775 174.900 -0.371 0.000 1.155 175 G CA -0.288 44.440 45.100 -0.619 0.000 0.876 175 G HN 0.384 nan 8.290 nan 0.000 0.535 176 K N 0.194 120.463 120.400 -0.219 0.000 2.280 176 K HA -0.063 4.271 4.320 0.024 0.000 0.202 176 K C 1.707 178.260 176.600 -0.079 0.000 1.047 176 K CA 1.298 57.498 56.287 -0.146 0.000 0.942 176 K CB -0.005 32.434 32.500 -0.102 0.000 0.739 176 K HN 0.383 nan 8.250 nan 0.000 0.457 177 E N 1.335 121.504 120.200 -0.052 0.000 2.077 177 E HA -0.193 4.172 4.350 0.024 0.000 0.193 177 E C 1.468 178.058 176.600 -0.016 0.000 0.989 177 E CA 2.080 58.471 56.400 -0.014 0.000 0.800 177 E CB 0.076 29.784 29.700 0.013 0.000 0.746 177 E HN 0.615 nan 8.360 nan 0.000 0.452 178 T N -1.672 112.859 114.554 -0.039 0.000 3.087 178 T HA 0.111 4.476 4.350 0.024 0.000 0.237 178 T C 2.095 176.741 174.700 -0.090 0.000 0.990 178 T CA 0.087 62.152 62.100 -0.057 0.000 1.160 178 T CB -0.554 68.309 68.868 -0.008 0.000 0.923 178 T HN 0.087 nan 8.240 nan 0.000 0.442 179 L N 1.058 122.205 121.223 -0.127 0.000 2.127 179 L HA -0.016 4.338 4.340 0.024 0.000 0.211 179 L C 2.334 179.236 176.870 0.054 0.000 1.089 179 L CA 1.348 56.141 54.840 -0.079 0.000 0.757 179 L CB -0.646 41.223 42.059 -0.318 0.000 0.899 179 L HN 0.383 nan 8.230 nan 0.000 0.434 180 Q N -0.163 119.639 119.800 0.004 0.000 2.201 180 Q HA 0.148 4.502 4.340 0.024 0.000 0.217 180 Q C 0.185 176.248 176.000 0.105 0.000 0.860 180 Q CA -0.101 55.754 55.803 0.087 0.000 0.984 180 Q CB 0.526 29.274 28.738 0.016 0.000 1.095 180 Q HN 0.272 nan 8.270 nan 0.000 0.477 181 R N 0.994 121.564 120.500 0.116 0.000 2.343 181 R HA 0.570 4.924 4.340 0.024 0.000 0.320 181 R C -1.286 175.159 176.300 0.241 0.000 0.956 181 R CA -0.238 55.941 56.100 0.132 0.000 0.836 181 R CB 1.149 31.495 30.300 0.077 0.000 1.151 181 R HN 0.070 nan 8.270 nan 0.000 0.450 182 A N 4.233 127.201 122.820 0.247 0.000 2.274 182 A HA 0.274 4.608 4.320 0.024 0.000 0.309 182 A C -0.901 176.881 177.584 0.330 0.000 1.226 182 A CA -0.676 51.565 52.037 0.341 0.000 0.853 182 A CB 0.637 19.774 19.000 0.228 0.000 1.146 182 A HN 0.741 nan 8.150 nan 0.000 0.518 183 D N 4.913 125.559 120.400 0.411 0.000 2.313 183 D HA 0.339 4.994 4.640 0.024 0.000 0.239 183 D C -2.367 174.106 176.300 0.289 0.000 1.142 183 D CA -0.966 53.217 54.000 0.305 0.000 0.847 183 D CB 1.426 42.391 40.800 0.275 0.000 1.082 183 D HN 0.324 nan 8.370 nan 0.000 0.480 184 P HA 0.166 nan 4.420 nan 0.000 0.272 184 P C -2.584 174.740 177.300 0.039 0.000 1.223 184 P CA -1.350 61.822 63.100 0.119 0.000 0.784 184 P CB 0.170 31.949 31.700 0.131 0.000 0.923 185 P HA 0.143 nan 4.420 nan 0.000 0.271 185 P C -0.562 176.801 177.300 0.104 0.000 1.216 185 P CA 0.044 63.186 63.100 0.069 0.000 0.776 185 P CB 0.638 32.254 31.700 -0.141 0.000 0.881 186 K N 1.601 122.100 120.400 0.165 0.000 2.276 186 K HA 0.389 4.723 4.320 0.024 0.000 0.285 186 K C 0.396 177.121 176.600 0.208 0.000 1.062 186 K CA -0.326 56.048 56.287 0.146 0.000 0.918 186 K CB 0.508 33.080 32.500 0.120 0.000 1.055 186 K HN 0.472 nan 8.250 nan 0.000 0.477 187 T N 0.549 115.216 114.554 0.188 0.000 2.824 187 T HA 0.424 4.789 4.350 0.024 0.000 0.282 187 T C -0.559 174.322 174.700 0.301 0.000 0.993 187 T CA -0.969 61.267 62.100 0.227 0.000 0.967 187 T CB 1.083 70.016 68.868 0.108 0.000 0.960 187 T HN 0.745 nan 8.240 nan 0.000 0.441 188 H N 0.244 119.432 119.070 0.196 0.000 2.977 188 H HA 0.733 5.303 4.556 0.024 0.000 0.350 188 H C -1.890 173.634 175.328 0.327 0.000 1.238 188 H CA -1.299 54.867 56.048 0.198 0.000 1.124 188 H CB 1.209 31.049 29.762 0.131 0.000 1.866 188 H HN 0.521 nan 8.280 nan 0.000 0.550 189 V N 1.987 122.072 119.914 0.285 0.000 2.495 189 V HA 0.423 4.557 4.120 0.024 0.000 0.298 189 V C 0.289 176.630 176.094 0.412 0.000 1.031 189 V CA -0.326 62.174 62.300 0.334 0.000 0.871 189 V CB 1.449 33.532 31.823 0.433 0.000 0.988 189 V HN 1.069 nan 8.190 nan 0.000 0.432 190 T N 0.518 115.269 114.554 0.328 0.000 2.950 190 T HA 0.561 4.925 4.350 0.024 0.000 0.288 190 T C -0.755 173.852 174.700 -0.155 0.000 1.035 190 T CA -0.667 61.548 62.100 0.190 0.000 1.028 190 T CB 1.990 71.012 68.868 0.257 0.000 1.109 190 T HN 0.702 nan 8.240 nan 0.000 0.514 191 H N 0.813 119.516 119.070 -0.612 0.000 2.609 191 H HA 0.294 4.864 4.556 0.024 0.000 0.344 191 H C -1.144 173.709 175.328 -0.791 0.000 1.040 191 H CA -0.549 54.986 56.048 -0.855 0.000 1.216 191 H CB 0.964 29.855 29.762 -1.453 0.000 1.529 191 H HN 0.760 nan 8.280 nan 0.000 0.519 192 H N 5.859 124.615 119.070 -0.523 0.000 2.791 192 H HA 0.212 4.783 4.556 0.024 0.000 0.272 192 H C -2.556 172.564 175.328 -0.347 0.000 1.188 192 H CA -1.735 54.128 56.048 -0.309 0.000 1.436 192 H CB 1.272 30.881 29.762 -0.255 0.000 1.467 192 H HN 0.429 nan 8.280 nan 0.000 0.500 193 P HA -0.014 nan 4.420 nan 0.000 0.260 193 P C 0.693 177.937 177.300 -0.093 0.000 1.172 193 P CA 0.509 63.532 63.100 -0.130 0.000 0.760 193 P CB 0.948 32.626 31.700 -0.036 0.000 0.773 194 I N 0.939 121.444 120.570 -0.108 0.000 3.039 194 I HA 0.006 4.190 4.170 0.024 0.000 0.270 194 I C 1.123 177.213 176.117 -0.046 0.000 1.150 194 I CA 0.856 62.112 61.300 -0.073 0.000 1.448 194 I CB 0.148 38.098 38.000 -0.083 0.000 1.197 194 I HN 0.423 nan 8.210 nan 0.000 0.450 195 S N -1.543 114.126 115.700 -0.053 0.000 2.757 195 S HA 0.250 4.735 4.470 0.024 0.000 0.285 195 S C -0.221 174.291 174.600 -0.147 0.000 1.196 195 S CA -0.703 57.461 58.200 -0.062 0.000 0.856 195 S CB 0.985 64.207 63.200 0.038 0.000 1.212 195 S HN -0.054 nan 8.310 nan 0.000 0.516 196 D N 0.559 120.764 120.400 -0.324 0.000 2.218 196 D HA -0.038 4.617 4.640 0.024 0.000 0.204 196 D C 1.308 177.401 176.300 -0.345 0.000 0.976 196 D CA 1.495 55.258 54.000 -0.396 0.000 0.853 196 D CB -0.287 40.153 40.800 -0.600 0.000 0.939 196 D HN 0.632 nan 8.370 nan 0.000 0.481 197 H N -0.285 118.773 119.070 -0.019 0.000 2.595 197 H HA 0.229 4.800 4.556 0.024 0.000 0.265 197 H C 0.559 175.865 175.328 -0.037 0.000 0.953 197 H CA 0.429 56.465 56.048 -0.020 0.000 1.197 197 H CB 1.001 30.752 29.762 -0.020 0.000 1.438 197 H HN 0.347 nan 8.280 nan 0.000 0.531 198 E N 0.214 120.430 120.200 0.026 0.000 2.429 198 E HA 0.707 5.072 4.350 0.024 0.000 0.280 198 E C -1.648 174.870 176.600 -0.136 0.000 1.068 198 E CA -1.266 55.103 56.400 -0.053 0.000 0.837 198 E CB 1.989 31.660 29.700 -0.047 0.000 1.357 198 E HN 0.057 nan 8.360 nan 0.000 0.455 199 A N 0.703 123.375 122.820 -0.247 0.000 2.594 199 A HA 0.649 4.984 4.320 0.024 0.000 0.295 199 A C -0.939 176.364 177.584 -0.467 0.000 1.071 199 A CA -0.709 51.084 52.037 -0.407 0.000 0.685 199 A CB 2.080 20.654 19.000 -0.710 0.000 1.285 199 A HN 0.442 nan 8.150 nan 0.000 0.405 200 T N 2.121 116.414 114.554 -0.435 0.000 2.806 200 T HA 0.521 4.885 4.350 0.024 0.000 0.290 200 T C -0.216 174.215 174.700 -0.449 0.000 0.966 200 T CA 0.069 61.936 62.100 -0.388 0.000 1.060 200 T CB 0.151 68.852 68.868 -0.277 0.000 0.927 200 T HN 0.407 nan 8.240 nan 0.000 0.485 201 L N 3.718 124.642 121.223 -0.498 0.000 2.282 201 L HA 0.570 4.925 4.340 0.024 0.000 0.288 201 L C 0.417 177.213 176.870 -0.123 0.000 1.033 201 L CA -0.701 53.914 54.840 -0.375 0.000 0.807 201 L CB 1.351 43.043 42.059 -0.611 0.000 1.209 201 L HN 0.447 nan 8.230 nan 0.000 0.423 202 R N 3.035 123.596 120.500 0.102 0.000 2.388 202 R HA 0.350 4.704 4.340 0.024 0.000 0.314 202 R C -1.236 175.141 176.300 0.127 0.000 0.959 202 R CA -0.439 55.672 56.100 0.018 0.000 0.851 202 R CB 1.433 31.500 30.300 -0.388 0.000 1.168 202 R HN 0.677 nan 8.270 nan 0.000 0.472 203 c N 6.642 125.390 118.600 0.246 0.000 2.303 203 c HA 0.486 5.070 4.570 0.024 0.000 0.341 203 c C -0.766 173.307 174.090 -0.028 0.000 1.244 203 c CA -0.576 55.774 56.329 0.036 0.000 1.765 203 c CB -0.729 41.593 42.510 -0.314 0.000 2.379 203 c HN 0.863 nan 8.230 nan 0.000 0.530 204 W N 4.287 125.575 121.300 -0.020 0.000 2.496 204 W HA 0.609 5.283 4.660 0.024 0.000 0.327 204 W C 0.002 176.586 176.519 0.108 0.000 1.086 204 W CA -0.464 56.925 57.345 0.073 0.000 1.222 204 W CB 1.230 30.646 29.460 -0.073 0.000 1.304 204 W HN 0.873 nan 8.180 nan 0.000 0.547 205 A N 4.188 127.279 122.820 0.452 0.000 2.335 205 A HA 0.890 5.224 4.320 0.024 0.000 0.304 205 A C -1.434 176.515 177.584 0.608 0.000 1.118 205 A CA -0.606 51.662 52.037 0.386 0.000 0.757 205 A CB 0.619 19.694 19.000 0.126 0.000 1.188 205 A HN 0.699 nan 8.150 nan 0.000 0.460 206 L N 1.274 122.798 121.223 0.502 0.000 2.388 206 L HA 0.714 5.069 4.340 0.024 0.000 0.264 206 L C 1.072 178.103 176.870 0.269 0.000 0.998 206 L CA -0.222 54.835 54.840 0.362 0.000 0.817 206 L CB 2.243 44.459 42.059 0.262 0.000 1.338 206 L HN 1.292 nan 8.230 nan 0.000 0.414 207 G N 1.753 110.612 108.800 0.097 0.000 2.198 207 G HA2 -0.297 3.677 3.960 0.024 0.000 0.260 207 G HA3 -0.297 3.677 3.960 0.024 0.000 0.260 207 G C -0.319 174.665 174.900 0.140 0.000 1.025 207 G CA 0.543 45.683 45.100 0.068 0.000 0.769 207 G HN 0.560 nan 8.290 nan 0.000 0.507 208 F N -1.087 118.929 119.950 0.111 0.000 2.422 208 F HA 0.836 5.377 4.527 0.024 0.000 0.333 208 F C -0.250 175.740 175.800 0.316 0.000 1.095 208 F CA -2.464 55.577 58.000 0.069 0.000 1.038 208 F CB 1.224 40.083 39.000 -0.235 0.000 1.156 208 F HN 0.149 nan 8.300 nan 0.000 0.483 209 Y N 4.754 125.317 120.300 0.438 0.000 2.470 209 Y HA 0.547 5.112 4.550 0.025 0.000 0.341 209 Y C -2.820 173.389 175.900 0.515 0.000 1.021 209 Y CA -2.471 55.913 58.100 0.473 0.000 1.025 209 Y CB 2.554 41.207 38.460 0.321 0.000 1.266 209 Y HN 0.524 nan 8.280 nan 0.000 0.448 210 P HA 0.227 nan 4.420 nan 0.000 0.302 210 P C -0.230 177.024 177.300 -0.077 0.000 1.307 210 P CA 0.268 62.905 63.100 -0.770 0.000 0.754 210 P CB 1.020 32.329 31.700 -0.653 0.000 1.298 211 A N -1.177 121.408 122.820 -0.392 0.000 1.968 211 A HA -0.079 4.255 4.320 0.024 0.000 0.217 211 A C 1.150 178.729 177.584 -0.009 0.000 1.169 211 A CA 0.994 52.758 52.037 -0.457 0.000 0.638 211 A CB -1.170 17.129 19.000 -1.168 0.000 0.812 211 A HN 0.583 nan 8.150 nan 0.000 0.446 212 E N 0.039 120.192 120.200 -0.078 0.000 2.465 212 E HA 0.350 4.715 4.350 0.024 0.000 0.260 212 E C -0.541 176.064 176.600 0.008 0.000 0.980 212 E CA 0.527 56.894 56.400 -0.056 0.000 0.927 212 E CB 0.005 29.642 29.700 -0.106 0.000 0.934 212 E HN 0.408 nan 8.360 nan 0.000 0.459 213 I N 2.948 123.490 120.570 -0.047 0.000 2.828 213 I HA 0.259 4.444 4.170 0.024 0.000 0.295 213 I C -1.389 174.667 176.117 -0.101 0.000 1.459 213 I CA -0.367 60.867 61.300 -0.109 0.000 1.015 213 I CB 2.168 39.929 38.000 -0.398 0.000 1.345 213 I HN 0.472 nan 8.210 nan 0.000 0.449 214 T N 6.957 121.456 114.554 -0.092 0.000 2.792 214 T HA 0.592 4.957 4.350 0.024 0.000 0.280 214 T C -0.768 173.887 174.700 -0.075 0.000 0.990 214 T CA -0.451 61.607 62.100 -0.069 0.000 0.960 214 T CB 1.313 70.154 68.868 -0.045 0.000 0.939 214 T HN 0.285 nan 8.240 nan 0.000 0.439 215 L N 2.994 124.177 121.223 -0.067 0.000 2.376 215 L HA 0.629 4.983 4.340 0.024 0.000 0.275 215 L C -0.467 176.377 176.870 -0.044 0.000 0.987 215 L CA -0.518 54.274 54.840 -0.079 0.000 0.828 215 L CB 2.137 44.148 42.059 -0.080 0.000 1.249 215 L HN 0.659 nan 8.230 nan 0.000 0.409 216 T N 1.100 115.625 114.554 -0.050 0.000 2.933 216 T HA 0.388 4.753 4.350 0.024 0.000 0.305 216 T C -1.445 173.285 174.700 0.050 0.000 1.092 216 T CA -0.482 61.642 62.100 0.039 0.000 1.008 216 T CB 1.431 70.328 68.868 0.048 0.000 1.102 216 T HN 0.332 nan 8.240 nan 0.000 0.469 217 W N 2.090 123.489 121.300 0.164 0.000 2.520 217 W HA 0.588 5.263 4.660 0.024 0.000 0.323 217 W C 0.312 176.945 176.519 0.190 0.000 1.062 217 W CA -0.578 56.899 57.345 0.221 0.000 1.215 217 W CB 1.246 30.833 29.460 0.211 0.000 1.340 217 W HN 0.468 nan 8.180 nan 0.000 0.516 218 Q N 2.209 122.314 119.800 0.508 0.000 2.351 218 Q HA 0.575 4.929 4.340 0.024 0.000 0.273 218 Q C -0.767 175.304 176.000 0.119 0.000 1.077 218 Q CA -1.312 54.638 55.803 0.245 0.000 0.843 218 Q CB 2.875 31.692 28.738 0.131 0.000 1.367 218 Q HN 0.359 nan 8.270 nan 0.000 0.449 219 R N 1.147 121.584 120.500 -0.105 0.000 2.480 219 R HA 0.153 4.507 4.340 0.024 0.000 0.306 219 R C -1.053 175.141 176.300 -0.178 0.000 0.958 219 R CA -0.301 55.566 56.100 -0.389 0.000 0.861 219 R CB 0.806 30.742 30.300 -0.606 0.000 1.171 219 R HN 0.654 nan 8.270 nan 0.000 0.445 220 D N 3.482 123.798 120.400 -0.140 0.000 2.713 220 D HA -0.209 4.445 4.640 0.024 0.000 0.231 220 D C 0.761 177.046 176.300 -0.024 0.000 1.173 220 D CA 1.938 55.905 54.000 -0.054 0.000 0.628 220 D CB -1.034 39.735 40.800 -0.052 0.000 1.033 220 D HN 1.058 nan 8.370 nan 0.000 0.419 221 G N -1.058 107.741 108.800 -0.001 0.000 2.162 221 G HA2 -0.322 3.653 3.960 0.024 0.000 0.260 221 G HA3 -0.322 3.653 3.960 0.024 0.000 0.260 221 G C -0.082 174.804 174.900 -0.024 0.000 0.976 221 G CA 0.347 45.447 45.100 0.001 0.000 0.655 221 G HN 0.418 nan 8.290 nan 0.000 0.533 222 E N 1.229 121.415 120.200 -0.024 0.000 2.166 222 E HA 0.293 4.657 4.350 0.024 0.000 0.275 222 E C -0.390 176.209 176.600 -0.000 0.000 0.941 222 E CA -0.686 55.702 56.400 -0.020 0.000 0.784 222 E CB 1.126 30.813 29.700 -0.021 0.000 1.115 222 E HN 0.354 nan 8.360 nan 0.000 0.399 223 D N 2.228 122.628 120.400 0.001 0.000 2.455 223 D HA -0.026 4.628 4.640 0.024 0.000 0.241 223 D C 0.123 176.457 176.300 0.057 0.000 1.138 223 D CA 0.440 54.459 54.000 0.032 0.000 0.877 223 D CB 0.910 41.717 40.800 0.012 0.000 1.187 223 D HN 0.136 nan 8.370 nan 0.000 0.451 224 Q N 1.902 121.768 119.800 0.111 0.000 2.640 224 Q HA 0.093 4.447 4.340 0.024 0.000 0.389 224 Q C 0.990 177.055 176.000 0.108 0.000 1.012 224 Q CA -0.118 55.755 55.803 0.116 0.000 1.060 224 Q CB 0.459 29.305 28.738 0.181 0.000 1.332 224 Q HN 0.417 nan 8.270 nan 0.000 0.418 225 T N -0.064 114.534 114.554 0.074 0.000 2.746 225 T HA -0.178 4.187 4.350 0.024 0.000 0.267 225 T C 1.643 176.374 174.700 0.051 0.000 1.039 225 T CA 1.264 63.401 62.100 0.062 0.000 1.142 225 T CB 0.222 69.112 68.868 0.037 0.000 0.866 225 T HN 0.210 nan 8.240 nan 0.000 0.444 226 Q N 0.943 120.767 119.800 0.040 0.000 2.378 226 Q HA -0.015 4.339 4.340 0.024 0.000 0.205 226 Q C 1.057 177.075 176.000 0.030 0.000 0.954 226 Q CA 0.929 56.750 55.803 0.029 0.000 0.901 226 Q CB 0.042 28.792 28.738 0.020 0.000 0.981 226 Q HN 0.451 nan 8.270 nan 0.000 0.483 227 D N -0.714 119.712 120.400 0.043 0.000 2.402 227 D HA 0.086 4.740 4.640 0.024 0.000 0.216 227 D C -0.494 175.829 176.300 0.037 0.000 1.128 227 D CA 0.134 54.153 54.000 0.032 0.000 0.833 227 D CB 0.694 41.514 40.800 0.034 0.000 0.971 227 D HN 0.024 nan 8.370 nan 0.000 0.503 228 T N 0.975 115.570 114.554 0.069 0.000 2.795 228 T HA 0.153 4.517 4.350 0.024 0.000 0.282 228 T C 0.038 174.786 174.700 0.080 0.000 0.980 228 T CA -0.435 61.728 62.100 0.106 0.000 1.012 228 T CB 2.384 71.363 68.868 0.185 0.000 0.936 228 T HN -0.043 nan 8.240 nan 0.000 0.457 229 E N 3.041 123.300 120.200 0.097 0.000 2.089 229 E HA 0.308 4.672 4.350 0.024 0.000 0.284 229 E C -1.182 175.444 176.600 0.044 0.000 1.023 229 E CA -0.667 55.779 56.400 0.076 0.000 0.819 229 E CB 0.435 30.216 29.700 0.135 0.000 1.076 229 E HN 0.261 nan 8.360 nan 0.000 0.396 230 L N 6.812 128.000 121.223 -0.057 0.000 2.280 230 L HA 0.263 4.617 4.340 0.024 0.000 0.287 230 L C -0.553 176.144 176.870 -0.288 0.000 1.023 230 L CA -0.755 54.002 54.840 -0.138 0.000 0.819 230 L CB 1.350 43.371 42.059 -0.062 0.000 1.212 230 L HN 0.389 nan 8.230 nan 0.000 0.420 231 V N 1.867 121.448 119.914 -0.555 0.000 2.904 231 V HA 0.526 4.660 4.120 0.024 0.000 0.305 231 V C 0.320 176.216 176.094 -0.329 0.000 1.067 231 V CA -0.833 61.122 62.300 -0.575 0.000 1.044 231 V CB 0.965 32.176 31.823 -1.021 0.000 1.050 231 V HN 0.701 nan 8.190 nan 0.000 0.475 232 E N 1.724 121.788 120.200 -0.226 0.000 2.384 232 E HA 0.167 4.532 4.350 0.024 0.000 0.266 232 E C 0.268 176.817 176.600 -0.086 0.000 1.012 232 E CA 0.091 56.416 56.400 -0.126 0.000 0.901 232 E CB 0.773 30.419 29.700 -0.090 0.000 0.967 232 E HN 0.857 nan 8.360 nan 0.000 0.435 233 T N 4.206 118.746 114.554 -0.023 0.000 2.908 233 T HA 0.087 4.451 4.350 0.024 0.000 0.301 233 T C 0.641 175.402 174.700 0.102 0.000 1.019 233 T CA 0.300 62.443 62.100 0.072 0.000 1.152 233 T CB 0.159 69.073 68.868 0.077 0.000 0.966 233 T HN 0.371 nan 8.240 nan 0.000 0.540 234 R N 3.006 123.606 120.500 0.167 0.000 2.744 234 R HA 0.589 4.943 4.340 0.024 0.000 0.279 234 R C -3.326 173.078 176.300 0.174 0.000 0.977 234 R CA -2.485 53.708 56.100 0.156 0.000 0.906 234 R CB 1.526 31.867 30.300 0.068 0.000 1.197 234 R HN 0.270 nan 8.270 nan 0.000 0.463 235 P HA 0.126 nan 4.420 nan 0.000 0.280 235 P C -0.091 177.097 177.300 -0.188 0.000 1.244 235 P CA -0.252 62.689 63.100 -0.265 0.000 0.784 235 P CB 1.720 33.293 31.700 -0.212 0.000 0.913 236 A N 2.901 125.562 122.820 -0.265 0.000 2.016 236 A HA 0.307 4.641 4.320 0.024 0.000 0.217 236 A C 1.655 179.165 177.584 -0.122 0.000 1.162 236 A CA 1.401 53.351 52.037 -0.145 0.000 0.662 236 A CB -1.236 17.681 19.000 -0.139 0.000 0.812 236 A HN 0.695 nan 8.150 nan 0.000 0.450 237 G N -0.070 108.632 108.800 -0.163 0.000 2.195 237 G HA2 -0.238 3.736 3.960 0.024 0.000 0.224 237 G HA3 -0.238 3.736 3.960 0.024 0.000 0.224 237 G C 0.178 175.015 174.900 -0.106 0.000 0.990 237 G CA 0.729 45.760 45.100 -0.114 0.000 0.639 237 G HN 0.873 nan 8.290 nan 0.000 0.514 238 D N -0.407 119.919 120.400 -0.124 0.000 2.593 238 D HA 0.349 5.003 4.640 0.024 0.000 0.241 238 D C 1.217 177.458 176.300 -0.099 0.000 1.257 238 D CA 0.378 54.323 54.000 -0.092 0.000 0.828 238 D CB -0.145 40.613 40.800 -0.070 0.000 1.049 238 D HN 1.062 nan 8.370 nan 0.000 0.490 239 R N -1.227 119.192 120.500 -0.134 0.000 3.385 239 R HA -0.237 4.117 4.340 0.024 0.000 0.368 239 R C -0.334 175.868 176.300 -0.163 0.000 0.508 239 R CA 1.744 57.783 56.100 -0.102 0.000 1.497 239 R CB -2.788 27.474 30.300 -0.064 0.000 1.814 239 R HN 0.340 nan 8.270 nan 0.000 0.356 240 T N -1.455 112.971 114.554 -0.212 0.000 2.824 240 T HA 0.690 5.055 4.350 0.024 0.000 0.277 240 T C 0.111 174.422 174.700 -0.648 0.000 0.975 240 T CA -0.389 61.588 62.100 -0.204 0.000 0.966 240 T CB 0.904 69.731 68.868 -0.068 0.000 1.054 240 T HN 0.204 nan 8.240 nan 0.000 0.533 241 F N -0.458 119.219 119.950 -0.455 0.000 2.631 241 F HA 0.610 5.152 4.527 0.024 0.000 0.328 241 F C 0.431 175.664 175.800 -0.945 0.000 1.067 241 F CA -0.999 56.607 58.000 -0.656 0.000 0.969 241 F CB 2.350 40.933 39.000 -0.695 0.000 1.332 241 F HN 0.568 nan 8.300 nan 0.000 0.490 242 Q N 0.882 120.527 119.800 -0.259 0.000 2.421 242 Q HA 0.624 4.978 4.340 0.024 0.000 0.280 242 Q C -1.522 174.674 176.000 0.327 0.000 1.085 242 Q CA -1.293 54.572 55.803 0.102 0.000 0.807 242 Q CB 3.757 32.612 28.738 0.195 0.000 1.405 242 Q HN 0.515 nan 8.270 nan 0.000 0.419 243 K N 1.494 122.172 120.400 0.464 0.000 2.572 243 K HA 0.440 4.774 4.320 0.024 0.000 0.263 243 K C -1.989 174.728 176.600 0.194 0.000 0.932 243 K CA -0.577 55.849 56.287 0.231 0.000 0.838 243 K CB 1.743 34.397 32.500 0.256 0.000 1.366 243 K HN 0.723 nan 8.250 nan 0.000 0.425 244 W N 1.205 122.459 121.300 -0.077 0.000 3.029 244 W HA 0.847 5.522 4.660 0.024 0.000 0.339 244 W C -1.800 174.620 176.519 -0.165 0.000 1.198 244 W CA -1.152 56.033 57.345 -0.265 0.000 1.148 244 W CB 1.371 30.350 29.460 -0.802 0.000 1.451 244 W HN 0.667 nan 8.180 nan 0.000 0.564 245 A N 1.216 124.245 122.820 0.349 0.000 2.398 245 A HA 0.854 5.188 4.320 0.024 0.000 0.301 245 A C -1.442 176.506 177.584 0.608 0.000 1.041 245 A CA -0.557 51.715 52.037 0.391 0.000 0.711 245 A CB 1.305 20.452 19.000 0.244 0.000 1.240 245 A HN 1.279 nan 8.150 nan 0.000 0.420 246 A N 1.318 124.431 122.820 0.488 0.000 2.414 246 A HA 0.823 5.157 4.320 0.024 0.000 0.306 246 A C -0.481 177.073 177.584 -0.051 0.000 1.054 246 A CA -0.299 51.848 52.037 0.183 0.000 0.724 246 A CB 1.392 20.398 19.000 0.010 0.000 1.267 246 A HN 2.112 nan 8.150 nan 0.000 0.418 247 V N -0.054 119.604 119.914 -0.427 0.000 2.823 247 V HA 0.769 4.903 4.120 0.024 0.000 0.312 247 V C -0.278 175.528 176.094 -0.480 0.000 1.072 247 V CA -0.919 61.102 62.300 -0.465 0.000 0.937 247 V CB 1.358 32.770 31.823 -0.686 0.000 1.013 247 V HN 0.629 nan 8.190 nan 0.000 0.430 248 V N 3.950 123.669 119.914 -0.326 0.000 2.432 248 V HA 0.405 4.539 4.120 0.024 0.000 0.271 248 V C 0.089 175.974 176.094 -0.348 0.000 1.046 248 V CA -0.141 61.979 62.300 -0.299 0.000 0.945 248 V CB 1.204 32.923 31.823 -0.174 0.000 0.992 248 V HN 0.730 nan 8.190 nan 0.000 0.471 249 V N 8.039 127.701 119.914 -0.420 0.000 2.448 249 V HA 0.401 4.535 4.120 0.024 0.000 0.295 249 V C -2.313 173.663 176.094 -0.197 0.000 1.025 249 V CA -2.116 59.920 62.300 -0.440 0.000 0.859 249 V CB 2.036 33.449 31.823 -0.684 0.000 0.988 249 V HN 0.708 nan 8.190 nan 0.000 0.431 250 P HA 0.147 nan 4.420 nan 0.000 0.269 250 P C -0.033 177.278 177.300 0.017 0.000 1.209 250 P CA 0.013 63.112 63.100 -0.002 0.000 0.776 250 P CB 0.429 32.154 31.700 0.042 0.000 0.876 251 S N 1.699 117.418 115.700 0.032 0.000 2.563 251 S HA 0.266 4.750 4.470 0.024 0.000 0.294 251 S C 1.633 176.279 174.600 0.076 0.000 1.279 251 S CA 1.359 59.590 58.200 0.051 0.000 1.069 251 S CB -0.800 62.426 63.200 0.043 0.000 0.828 251 S HN 0.908 nan 8.310 nan 0.000 0.497 252 G N 2.961 111.823 108.800 0.104 0.000 2.205 252 G HA2 -0.253 3.721 3.960 0.024 0.000 0.261 252 G HA3 -0.253 3.721 3.960 0.024 0.000 0.261 252 G C 0.424 175.404 174.900 0.133 0.000 0.980 252 G CA 0.391 45.560 45.100 0.114 0.000 0.632 252 G HN 0.719 nan 8.290 nan 0.000 0.533 253 E N 0.150 120.437 120.200 0.145 0.000 2.479 253 E HA 0.167 4.531 4.350 0.024 0.000 0.193 253 E C 1.781 178.557 176.600 0.294 0.000 1.049 253 E CA 0.324 56.846 56.400 0.203 0.000 0.870 253 E CB 0.069 29.913 29.700 0.241 0.000 0.944 253 E HN 0.590 nan 8.360 nan 0.000 0.492 254 E N 0.986 121.340 120.200 0.258 0.000 2.118 254 E HA -0.193 4.172 4.350 0.024 0.000 0.195 254 E C 1.746 178.577 176.600 0.386 0.000 0.992 254 E CA 1.023 57.610 56.400 0.313 0.000 0.804 254 E CB 0.072 30.053 29.700 0.469 0.000 0.741 254 E HN 0.108 nan 8.360 nan 0.000 0.458 255 Q N -0.151 119.830 119.800 0.302 0.000 2.472 255 Q HA 0.028 4.382 4.340 0.024 0.000 0.208 255 Q C 1.457 177.586 176.000 0.215 0.000 0.958 255 Q CA 0.537 56.485 55.803 0.242 0.000 0.932 255 Q CB 0.122 28.954 28.738 0.157 0.000 1.007 255 Q HN 0.280 nan 8.270 nan 0.000 0.508 256 R N -0.785 119.848 120.500 0.222 0.000 2.307 256 R HA 0.016 4.370 4.340 0.024 0.000 0.199 256 R C -0.118 176.190 176.300 0.012 0.000 1.000 256 R CA 0.298 56.453 56.100 0.092 0.000 1.023 256 R CB 0.233 30.539 30.300 0.009 0.000 0.908 256 R HN 0.108 nan 8.270 nan 0.000 0.473 257 Y N 0.276 120.690 120.300 0.190 0.000 2.341 257 Y HA 0.226 4.791 4.550 0.024 0.000 0.337 257 Y C 0.357 176.534 175.900 0.462 0.000 1.014 257 Y CA -0.720 57.556 58.100 0.292 0.000 1.111 257 Y CB 1.924 40.458 38.460 0.123 0.000 1.194 257 Y HN -0.124 nan 8.280 nan 0.000 0.462 258 T N -0.391 114.527 114.554 0.607 0.000 2.861 258 T HA 0.464 4.828 4.350 0.024 0.000 0.287 258 T C -0.946 173.796 174.700 0.070 0.000 1.003 258 T CA -0.836 61.453 62.100 0.315 0.000 0.977 258 T CB 1.086 70.041 68.868 0.146 0.000 0.996 258 T HN 0.739 nan 8.240 nan 0.000 0.448 259 c N 4.221 122.525 118.600 -0.494 0.000 2.341 259 c HA 0.620 5.205 4.570 0.024 0.000 0.338 259 c C -0.455 173.219 174.090 -0.694 0.000 1.257 259 c CA -0.339 55.485 56.329 -0.841 0.000 1.883 259 c CB -0.643 41.135 42.510 -1.220 0.000 2.334 259 c HN 1.002 nan 8.230 nan 0.000 0.524 260 H N 4.338 123.253 119.070 -0.258 0.000 2.589 260 H HA 0.505 5.075 4.556 0.024 0.000 0.335 260 H C -0.944 174.302 175.328 -0.135 0.000 1.019 260 H CA -0.311 55.654 56.048 -0.137 0.000 1.213 260 H CB 1.789 31.505 29.762 -0.077 0.000 1.472 260 H HN 0.507 nan 8.280 nan 0.000 0.508 261 V N 4.239 124.133 119.914 -0.034 0.000 2.444 261 V HA 0.227 4.361 4.120 0.024 0.000 0.294 261 V C -0.231 175.853 176.094 -0.017 0.000 1.022 261 V CA -0.756 61.512 62.300 -0.054 0.000 0.850 261 V CB 1.865 33.641 31.823 -0.078 0.000 0.992 261 V HN 0.713 nan 8.190 nan 0.000 0.426 262 Q N 4.105 123.893 119.800 -0.021 0.000 2.333 262 Q HA 0.623 4.978 4.340 0.024 0.000 0.267 262 Q C -1.008 175.004 176.000 0.020 0.000 1.012 262 Q CA -0.549 55.252 55.803 -0.003 0.000 0.824 262 Q CB 2.586 31.314 28.738 -0.017 0.000 1.290 262 Q HN 0.840 nan 8.270 nan 0.000 0.449 263 H N 0.963 119.981 119.070 -0.086 0.000 3.064 263 H HA 0.030 4.600 4.556 0.024 0.000 0.352 263 H C -0.272 175.032 175.328 -0.040 0.000 1.260 263 H CA -0.205 55.787 56.048 -0.093 0.000 1.160 263 H CB 1.867 31.547 29.762 -0.137 0.000 1.879 263 H HN 0.902 nan 8.280 nan 0.000 0.544 264 E N 1.473 121.285 120.200 -0.647 0.000 2.418 264 E HA 0.023 4.387 4.350 0.024 0.000 0.197 264 E C 1.089 177.616 176.600 -0.121 0.000 1.026 264 E CA 0.958 57.159 56.400 -0.332 0.000 0.862 264 E CB 0.029 29.525 29.700 -0.341 0.000 0.799 264 E HN 0.605 nan 8.360 nan 0.000 0.518 265 G N 1.014 109.854 108.800 0.067 0.000 3.042 265 G HA2 0.141 4.115 3.960 0.024 0.000 0.212 265 G HA3 0.141 4.115 3.960 0.024 0.000 0.212 265 G C 0.369 175.379 174.900 0.184 0.000 1.166 265 G CA -0.353 44.884 45.100 0.228 0.000 0.767 265 G HN 0.092 nan 8.290 nan 0.000 0.546 266 L N 1.663 122.982 121.223 0.160 0.000 2.257 266 L HA 0.285 4.639 4.340 0.024 0.000 0.290 266 L C -0.999 175.902 176.870 0.052 0.000 1.044 266 L CA -1.832 53.066 54.840 0.096 0.000 0.810 266 L CB 2.009 44.121 42.059 0.088 0.000 1.193 266 L HN -0.067 nan 8.230 nan 0.000 0.425 267 P HA -0.092 nan 4.420 nan 0.000 0.218 267 P C -0.217 177.096 177.300 0.021 0.000 1.149 267 P CA 1.267 64.383 63.100 0.027 0.000 0.817 267 P CB 0.327 32.043 31.700 0.028 0.000 0.785 268 K N -0.372 120.043 120.400 0.025 0.000 2.426 268 K HA 0.474 4.808 4.320 0.024 0.000 0.251 268 K C -2.863 173.751 176.600 0.025 0.000 0.941 268 K CA -2.532 53.767 56.287 0.021 0.000 0.808 268 K CB 1.420 33.933 32.500 0.021 0.000 1.265 268 K HN -0.228 nan 8.250 nan 0.000 0.432 269 P HA 0.012 nan 4.420 nan 0.000 0.262 269 P C -0.565 176.752 177.300 0.027 0.000 1.182 269 P CA 0.199 63.316 63.100 0.029 0.000 0.761 269 P CB 0.377 32.101 31.700 0.040 0.000 0.795 270 L N 2.606 123.835 121.223 0.009 0.000 2.418 270 L HA 0.387 4.741 4.340 0.024 0.000 0.265 270 L C 0.714 177.545 176.870 -0.064 0.000 1.143 270 L CA 0.046 54.875 54.840 -0.018 0.000 0.809 270 L CB 0.668 42.710 42.059 -0.027 0.000 1.124 270 L HN 0.299 nan 8.230 nan 0.000 0.456 271 T N 3.236 117.731 114.554 -0.099 0.000 2.848 271 T HA 0.701 5.065 4.350 0.024 0.000 0.285 271 T C -0.785 173.817 174.700 -0.164 0.000 0.995 271 T CA -0.485 61.471 62.100 -0.239 0.000 0.970 271 T CB 1.534 70.304 68.868 -0.163 0.000 0.976 271 T HN 0.122 nan 8.240 nan 0.000 0.441 272 L N 2.099 123.196 121.223 -0.210 0.000 2.350 272 L HA 0.760 5.115 4.340 0.024 0.000 0.260 272 L C -0.043 176.811 176.870 -0.026 0.000 1.015 272 L CA -1.070 53.720 54.840 -0.084 0.000 0.821 272 L CB 1.454 43.484 42.059 -0.049 0.000 1.370 272 L HN 0.464 nan 8.230 nan 0.000 0.416 273 R N -0.581 119.976 120.500 0.095 0.000 2.837 273 R HA 0.420 4.775 4.340 0.024 0.000 0.271 273 R C -1.585 174.906 176.300 0.319 0.000 0.993 273 R CA -0.744 55.500 56.100 0.240 0.000 0.931 273 R CB 1.903 32.320 30.300 0.196 0.000 1.206 273 R HN 0.648 nan 8.270 nan 0.000 0.474 274 W N 2.511 123.952 121.300 0.236 0.000 2.231 274 W HA -0.017 4.657 4.660 0.024 0.000 0.341 274 W C -0.582 176.004 176.519 0.110 0.000 1.298 274 W CA 0.313 57.769 57.345 0.183 0.000 1.266 274 W CB 0.498 30.076 29.460 0.197 0.000 1.172 274 W HN 0.431 nan 8.180 nan 0.000 0.568 275 E N 7.009 126.880 120.200 -0.549 0.000 2.331 275 E HA 0.212 4.576 4.350 0.024 0.000 0.243 275 E C -1.911 174.085 176.600 -1.007 0.000 0.925 275 E CA -1.735 54.307 56.400 -0.596 0.000 0.760 275 E CB 0.806 30.370 29.700 -0.227 0.000 1.254 275 E HN 0.197 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.397 63.100 -1.171 0.000 0.800 276 P CB 0.000 31.117 31.700 -0.971 0.000 0.726