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 2v4e_1_E DATA FIRST_RESID 7 DATA SEQUENCE VIKPFMRFKV HMEGSVNGHE FEIEGEGEGK PYEGTQTAKL QVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYTKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG TFIYHVKFIG VNFPSDGPVM QKKTLGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKGGGHYLCE FKSIYMAKKP VKLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTVVEQYER TEARHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.087 176.094 -0.012 0.000 1.182 7 V CA 0.000 62.316 62.300 0.027 0.000 1.235 7 V CB 0.000 31.858 31.823 0.058 0.000 1.184 8 I N 2.560 123.149 120.570 0.031 0.000 2.365 8 I HA 0.632 4.804 4.170 0.003 0.000 0.291 8 I C 0.242 176.432 176.117 0.120 0.000 1.004 8 I CA -0.727 60.566 61.300 -0.012 0.000 1.311 8 I CB 1.433 39.397 38.000 -0.060 0.000 1.401 8 I HN 0.538 nan 8.210 nan 0.000 0.491 9 K N 7.260 127.698 120.400 0.063 0.000 2.166 9 K HA 0.462 4.784 4.320 0.003 0.000 0.245 9 K C -1.922 174.826 176.600 0.247 0.000 0.967 9 K CA -1.916 54.456 56.287 0.140 0.000 0.863 9 K CB 0.664 33.198 32.500 0.056 0.000 1.107 9 K HN 0.086 nan 8.250 nan 0.000 0.436 10 P HA -0.078 nan 4.420 nan 0.000 0.221 10 P C -0.379 177.134 177.300 0.356 0.000 1.145 10 P CA 1.130 64.422 63.100 0.321 0.000 0.795 10 P CB 0.168 31.991 31.700 0.204 0.000 0.775 11 F N -0.447 119.583 119.950 0.133 0.000 2.573 11 F HA 0.466 4.995 4.527 0.003 0.000 0.316 11 F C -0.845 175.018 175.800 0.105 0.000 1.148 11 F CA -0.862 57.223 58.000 0.141 0.000 0.940 11 F CB 1.201 40.266 39.000 0.108 0.000 1.214 11 F HN -0.372 nan 8.300 nan 0.000 0.448 12 M N 5.319 124.845 119.600 -0.124 0.000 2.572 12 M HA 0.546 5.028 4.480 0.003 0.000 0.299 12 M C -0.869 175.454 176.300 0.039 0.000 1.205 12 M CA -0.693 54.584 55.300 -0.037 0.000 0.876 12 M CB 3.033 35.573 32.600 -0.099 0.000 1.728 12 M HN 0.565 nan 8.290 nan 0.000 0.458 13 R N 1.174 121.712 120.500 0.062 0.000 2.720 13 R HA 0.873 5.215 4.340 0.003 0.000 0.272 13 R C -1.118 175.308 176.300 0.209 0.000 0.991 13 R CA -0.582 55.565 56.100 0.078 0.000 1.010 13 R CB 1.730 32.041 30.300 0.017 0.000 1.141 13 R HN 0.636 nan 8.270 nan 0.000 0.494 14 F N -1.795 118.197 119.950 0.071 0.000 2.613 14 F HA 0.614 5.143 4.527 0.003 0.000 0.314 14 F C -1.186 174.571 175.800 -0.071 0.000 1.075 14 F CA -1.304 56.667 58.000 -0.047 0.000 0.945 14 F CB 1.594 40.456 39.000 -0.229 0.000 1.310 14 F HN 0.118 nan 8.300 nan 0.000 0.467 15 K N 2.157 122.617 120.400 0.100 0.000 2.270 15 K HA 0.704 5.026 4.320 0.003 0.000 0.255 15 K C -1.720 175.032 176.600 0.254 0.000 0.936 15 K CA -1.216 55.138 56.287 0.111 0.000 0.809 15 K CB 2.884 35.424 32.500 0.067 0.000 1.131 15 K HN 0.653 nan 8.250 nan 0.000 0.427 16 V N 3.008 123.138 119.914 0.360 0.000 2.588 16 V HA 0.312 4.434 4.120 0.003 0.000 0.304 16 V C -1.646 174.706 176.094 0.429 0.000 1.042 16 V CA -0.576 62.016 62.300 0.487 0.000 0.877 16 V CB 1.481 33.729 31.823 0.709 0.000 0.996 16 V HN 0.880 nan 8.190 nan 0.000 0.425 17 H N 6.351 125.633 119.070 0.354 0.000 2.539 17 H HA 0.663 5.220 4.556 0.003 0.000 0.332 17 H C -0.659 174.867 175.328 0.331 0.000 1.031 17 H CA -0.524 55.724 56.048 0.334 0.000 1.206 17 H CB 1.563 31.539 29.762 0.358 0.000 1.446 17 H HN 0.783 nan 8.280 nan 0.000 0.496 18 M N 4.557 124.179 119.600 0.036 0.000 2.321 18 M HA 0.382 4.864 4.480 0.003 0.000 0.315 18 M C -1.430 174.826 176.300 -0.073 0.000 1.052 18 M CA -0.515 54.846 55.300 0.102 0.000 0.936 18 M CB 1.453 34.223 32.600 0.284 0.000 1.639 18 M HN 0.727 nan 8.290 nan 0.000 0.433 19 E N 2.781 122.962 120.200 -0.032 0.000 2.176 19 E HA 0.701 5.053 4.350 0.003 0.000 0.267 19 E C -0.665 175.786 176.600 -0.247 0.000 0.893 19 E CA -0.574 55.750 56.400 -0.127 0.000 0.761 19 E CB 2.239 31.922 29.700 -0.027 0.000 1.133 19 E HN 0.864 nan 8.360 nan 0.000 0.409 20 G N 0.700 109.090 108.800 -0.683 0.000 2.694 20 G HA2 0.568 4.530 3.960 0.003 0.000 0.290 20 G HA3 0.568 4.530 3.960 0.003 0.000 0.290 20 G C -1.315 173.000 174.900 -0.974 0.000 1.386 20 G CA -0.564 44.048 45.100 -0.814 0.000 0.872 20 G HN 0.317 nan 8.290 nan 0.000 0.475 21 S N -1.120 114.429 115.700 -0.253 0.000 2.575 21 S HA 0.628 5.100 4.470 0.003 0.000 0.278 21 S C -1.354 173.374 174.600 0.213 0.000 1.139 21 S CA -0.463 57.751 58.200 0.023 0.000 0.954 21 S CB 1.669 64.873 63.200 0.007 0.000 1.054 21 S HN 0.813 nan 8.310 nan 0.000 0.483 22 V N 5.294 125.315 119.914 0.178 0.000 2.443 22 V HA 0.483 4.605 4.120 0.003 0.000 0.293 22 V C -0.359 175.734 176.094 -0.001 0.000 1.021 22 V CA -0.824 61.406 62.300 -0.117 0.000 0.848 22 V CB 1.228 32.478 31.823 -0.955 0.000 0.998 22 V HN 1.039 nan 8.190 nan 0.000 0.424 23 N N 4.078 122.817 118.700 0.064 0.000 2.725 23 N HA -0.205 4.537 4.740 0.003 0.000 0.251 23 N C 1.179 176.758 175.510 0.116 0.000 1.031 23 N CA 1.819 54.928 53.050 0.099 0.000 0.720 23 N CB -1.037 37.504 38.487 0.089 0.000 0.930 23 N HN 1.506 nan 8.380 nan 0.000 0.543 24 G N -1.537 107.326 108.800 0.106 0.000 2.205 24 G HA2 -0.379 3.583 3.960 0.003 0.000 0.261 24 G HA3 -0.379 3.583 3.960 0.003 0.000 0.261 24 G C -0.087 174.886 174.900 0.122 0.000 0.980 24 G CA 0.696 45.851 45.100 0.092 0.000 0.632 24 G HN 0.844 nan 8.290 nan 0.000 0.533 25 H N 1.309 120.446 119.070 0.112 0.000 2.597 25 H HA 0.620 5.178 4.556 0.003 0.000 0.303 25 H C 0.321 175.802 175.328 0.255 0.000 1.057 25 H CA -0.418 55.733 56.048 0.173 0.000 1.261 25 H CB 0.557 30.445 29.762 0.210 0.000 1.397 25 H HN 0.431 nan 8.280 nan 0.000 0.461 26 E N 3.990 124.285 120.200 0.157 0.000 2.280 26 E HA 0.340 4.692 4.350 0.003 0.000 0.264 26 E C -1.030 175.769 176.600 0.332 0.000 1.064 26 E CA -0.701 55.774 56.400 0.124 0.000 0.900 26 E CB 1.415 31.096 29.700 -0.032 0.000 1.123 26 E HN 0.495 nan 8.360 nan 0.000 0.418 27 F N -1.790 118.252 119.950 0.153 0.000 2.719 27 F HA 0.486 5.015 4.527 0.003 0.000 0.309 27 F C -1.165 174.689 175.800 0.090 0.000 1.138 27 F CA -1.043 57.044 58.000 0.146 0.000 0.943 27 F CB 1.136 40.254 39.000 0.196 0.000 1.304 27 F HN 0.199 nan 8.300 nan 0.000 0.445 28 E N 2.037 122.396 120.200 0.266 0.000 2.266 28 E HA 0.726 5.078 4.350 0.003 0.000 0.268 28 E C -1.418 175.309 176.600 0.213 0.000 0.879 28 E CA -0.893 55.584 56.400 0.128 0.000 0.762 28 E CB 3.342 33.063 29.700 0.035 0.000 1.199 28 E HN 0.617 nan 8.360 nan 0.000 0.422 29 I N 1.811 122.478 120.570 0.162 0.000 2.582 29 I HA 0.289 4.461 4.170 0.003 0.000 0.292 29 I C -0.643 175.535 176.117 0.102 0.000 1.066 29 I CA -0.732 60.697 61.300 0.214 0.000 1.053 29 I CB 2.269 40.521 38.000 0.420 0.000 1.241 29 I HN 0.379 nan 8.210 nan 0.000 0.421 30 E N 2.682 122.940 120.200 0.096 0.000 2.227 30 E HA 0.866 5.218 4.350 0.003 0.000 0.268 30 E C -0.605 176.035 176.600 0.067 0.000 0.907 30 E CA -0.460 56.001 56.400 0.101 0.000 0.786 30 E CB 2.241 32.003 29.700 0.104 0.000 1.191 30 E HN 0.757 nan 8.360 nan 0.000 0.411 31 G N 1.609 110.463 108.800 0.091 0.000 2.559 31 G HA2 0.559 4.521 3.960 0.003 0.000 0.291 31 G HA3 0.559 4.521 3.960 0.003 0.000 0.291 31 G C -1.603 173.313 174.900 0.026 0.000 1.424 31 G CA -0.805 44.312 45.100 0.028 0.000 0.786 31 G HN 0.518 nan 8.290 nan 0.000 0.485 32 E N -1.068 119.076 120.200 -0.092 0.000 2.383 32 E HA 0.763 5.115 4.350 0.003 0.000 0.275 32 E C -0.202 176.075 176.600 -0.538 0.000 0.918 32 E CA -1.123 55.118 56.400 -0.265 0.000 0.764 32 E CB 2.491 32.091 29.700 -0.166 0.000 1.252 32 E HN 1.063 nan 8.360 nan 0.000 0.449 33 G N 0.654 108.746 108.800 -1.181 0.000 2.727 33 G HA2 0.648 4.609 3.960 0.003 0.000 0.289 33 G HA3 0.648 4.609 3.960 0.003 0.000 0.289 33 G C -1.529 172.905 174.900 -0.776 0.000 1.418 33 G CA -0.748 43.641 45.100 -1.185 0.000 0.818 33 G HN 0.768 nan 8.290 nan 0.000 0.486 34 E N -1.641 118.334 120.200 -0.375 0.000 2.407 34 E HA 0.689 5.040 4.350 0.003 0.000 0.279 34 E C -0.448 175.963 176.600 -0.315 0.000 1.012 34 E CA -0.743 55.528 56.400 -0.216 0.000 0.800 34 E CB 1.724 31.394 29.700 -0.051 0.000 1.276 34 E HN 1.602 nan 8.360 nan 0.000 0.452 35 G N 0.770 109.269 108.800 -0.501 0.000 2.341 35 G HA2 0.338 4.299 3.960 0.003 0.000 0.299 35 G HA3 0.338 4.299 3.960 0.003 0.000 0.299 35 G C -1.715 173.042 174.900 -0.239 0.000 1.274 35 G CA -1.022 43.847 45.100 -0.385 0.000 0.853 35 G HN 0.347 nan 8.290 nan 0.000 0.493 36 K N 1.395 121.863 120.400 0.114 0.000 2.414 36 K HA 0.350 4.672 4.320 0.003 0.000 0.251 36 K C -2.037 174.713 176.600 0.249 0.000 1.037 36 K CA -1.647 54.767 56.287 0.212 0.000 0.980 36 K CB 2.785 35.449 32.500 0.272 0.000 1.280 36 K HN 0.040 nan 8.250 nan 0.000 0.451 37 P HA -0.165 nan 4.420 nan 0.000 0.218 37 P C 0.320 177.508 177.300 -0.186 0.000 1.148 37 P CA 1.272 64.266 63.100 -0.178 0.000 0.822 37 P CB 0.086 31.474 31.700 -0.520 0.000 0.784 38 Y N -0.914 119.429 120.300 0.071 0.000 2.517 38 Y HA 0.074 4.626 4.550 0.003 0.000 0.281 38 Y C 2.100 178.051 175.900 0.087 0.000 1.125 38 Y CA 0.597 58.739 58.100 0.070 0.000 1.283 38 Y CB -0.393 38.101 38.460 0.056 0.000 1.042 38 Y HN 0.034 nan 8.280 nan 0.000 0.547 39 E N -0.788 119.549 120.200 0.229 0.000 2.340 39 E HA 0.158 4.510 4.350 0.003 0.000 0.194 39 E C 1.333 178.010 176.600 0.128 0.000 0.996 39 E CA 0.488 56.991 56.400 0.172 0.000 0.869 39 E CB 0.295 30.102 29.700 0.178 0.000 0.835 39 E HN 0.397 nan 8.360 nan 0.000 0.493 40 G N 2.299 111.174 108.800 0.124 0.000 2.171 40 G HA2 -0.248 3.714 3.960 0.003 0.000 0.238 40 G HA3 -0.248 3.714 3.960 0.003 0.000 0.238 40 G C 0.183 175.099 174.900 0.027 0.000 1.039 40 G CA 0.474 45.624 45.100 0.082 0.000 0.759 40 G HN 0.301 nan 8.290 nan 0.000 0.501 41 T N -2.613 111.966 114.554 0.042 0.000 2.893 41 T HA 0.822 5.174 4.350 0.003 0.000 0.291 41 T C -0.644 173.975 174.700 -0.134 0.000 1.028 41 T CA 0.187 62.240 62.100 -0.080 0.000 0.995 41 T CB 2.577 71.501 68.868 0.093 0.000 1.051 41 T HN 1.458 nan 8.240 nan 0.000 0.470 42 Q N 0.104 119.720 119.800 -0.307 0.000 2.594 42 Q HA 0.639 4.980 4.340 0.003 0.000 0.278 42 Q C -1.422 174.500 176.000 -0.131 0.000 0.961 42 Q CA -1.211 54.425 55.803 -0.278 0.000 0.844 42 Q CB 1.439 29.838 28.738 -0.564 0.000 1.475 42 Q HN 0.854 nan 8.270 nan 0.000 0.389 43 T N -1.595 112.959 114.554 -0.000 0.000 2.907 43 T HA 0.984 5.336 4.350 0.003 0.000 0.290 43 T C -0.629 174.102 174.700 0.051 0.000 1.066 43 T CA -0.340 61.821 62.100 0.102 0.000 1.012 43 T CB 1.962 70.921 68.868 0.151 0.000 1.184 43 T HN 1.147 nan 8.240 nan 0.000 0.522 44 A N 0.794 123.665 122.820 0.084 0.000 2.604 44 A HA 0.763 5.084 4.320 0.003 0.000 0.295 44 A C -1.271 176.326 177.584 0.021 0.000 1.067 44 A CA -1.003 51.046 52.037 0.021 0.000 0.683 44 A CB 1.668 20.799 19.000 0.217 0.000 1.281 44 A HN 0.969 nan 8.150 nan 0.000 0.407 45 K N 1.906 122.279 120.400 -0.044 0.000 2.376 45 K HA 0.635 4.957 4.320 0.003 0.000 0.257 45 K C -1.443 175.112 176.600 -0.075 0.000 0.939 45 K CA -0.638 55.617 56.287 -0.053 0.000 0.809 45 K CB 0.844 33.308 32.500 -0.060 0.000 1.121 45 K HN 0.543 nan 8.250 nan 0.000 0.425 46 L N 3.021 124.185 121.223 -0.099 0.000 2.334 46 L HA 0.492 4.834 4.340 0.003 0.000 0.273 46 L C -0.526 176.300 176.870 -0.074 0.000 1.013 46 L CA -0.554 54.216 54.840 -0.118 0.000 0.816 46 L CB 1.386 43.337 42.059 -0.180 0.000 1.278 46 L HN 0.764 nan 8.230 nan 0.000 0.431 47 Q N 0.780 120.576 119.800 -0.008 0.000 2.274 47 Q HA 0.481 4.823 4.340 0.003 0.000 0.268 47 Q C -1.526 174.526 176.000 0.087 0.000 1.015 47 Q CA -0.465 55.347 55.803 0.014 0.000 0.775 47 Q CB 2.308 31.049 28.738 0.006 0.000 1.256 47 Q HN 0.427 nan 8.270 nan 0.000 0.442 48 V N 4.185 124.163 119.914 0.106 0.000 2.415 48 V HA 0.076 4.198 4.120 0.003 0.000 0.267 48 V C 1.230 177.389 176.094 0.109 0.000 1.042 48 V CA 0.826 63.217 62.300 0.152 0.000 1.000 48 V CB 0.482 32.392 31.823 0.144 0.000 1.015 48 V HN 1.067 nan 8.190 nan 0.000 0.478 49 T N 1.792 116.416 114.554 0.117 0.000 3.009 49 T HA 0.170 4.522 4.350 0.003 0.000 0.258 49 T C 0.648 175.410 174.700 0.103 0.000 1.063 49 T CA 0.387 62.544 62.100 0.094 0.000 1.139 49 T CB 0.358 69.279 68.868 0.089 0.000 0.890 49 T HN 0.473 nan 8.240 nan 0.000 0.471 50 K N 0.065 120.547 120.400 0.136 0.000 2.469 50 K HA 0.512 4.834 4.320 0.003 0.000 0.254 50 K C 0.261 176.987 176.600 0.210 0.000 0.939 50 K CA -0.311 56.062 56.287 0.144 0.000 0.812 50 K CB 2.020 34.594 32.500 0.123 0.000 1.301 50 K HN 0.244 nan 8.250 nan 0.000 0.433 51 G N 1.067 109.985 108.800 0.197 0.000 2.143 51 G HA2 -0.226 3.736 3.960 0.003 0.000 0.248 51 G HA3 -0.226 3.736 3.960 0.003 0.000 0.248 51 G C 0.258 175.315 174.900 0.263 0.000 0.991 51 G CA 0.130 45.404 45.100 0.289 0.000 0.689 51 G HN 0.800 nan 8.290 nan 0.000 0.522 52 G N 0.022 108.915 108.800 0.154 0.000 2.437 52 G HA2 0.751 4.713 3.960 0.003 0.000 0.319 52 G HA3 0.751 4.713 3.960 0.003 0.000 0.319 52 G C -1.156 173.778 174.900 0.057 0.000 1.158 52 G CA -0.579 44.566 45.100 0.074 0.000 0.899 52 G HN 0.313 nan 8.290 nan 0.000 0.502 53 P HA 0.159 nan 4.420 nan 0.000 0.269 53 P C -0.211 177.020 177.300 -0.116 0.000 1.209 53 P CA -0.254 62.824 63.100 -0.037 0.000 0.776 53 P CB 1.015 32.693 31.700 -0.036 0.000 0.876 54 L N 4.363 125.448 121.223 -0.231 0.000 2.410 54 L HA 0.133 4.475 4.340 0.003 0.000 0.273 54 L C -1.062 175.501 176.870 -0.510 0.000 1.152 54 L CA -1.388 53.152 54.840 -0.500 0.000 0.855 54 L CB 0.364 41.887 42.059 -0.894 0.000 1.129 54 L HN 0.334 nan 8.230 nan 0.000 0.463 55 P HA 0.042 nan 4.420 nan 0.000 0.255 55 P C -0.642 176.597 177.300 -0.102 0.000 1.357 55 P CA 0.378 63.326 63.100 -0.254 0.000 0.839 55 P CB -0.225 31.302 31.700 -0.287 0.000 1.356 56 F N -2.385 117.404 119.950 -0.268 0.000 2.726 56 F HA 0.823 5.352 4.527 0.003 0.000 0.324 56 F C -0.790 174.849 175.800 -0.268 0.000 1.140 56 F CA -2.200 55.636 58.000 -0.274 0.000 0.964 56 F CB 0.358 39.154 39.000 -0.338 0.000 1.399 56 F HN -0.241 nan 8.300 nan 0.000 0.491 57 A N 1.841 124.626 122.820 -0.058 0.000 2.409 57 A HA 0.135 4.457 4.320 0.003 0.000 0.267 57 A C 0.587 178.108 177.584 -0.104 0.000 1.127 57 A CA -0.436 51.505 52.037 -0.161 0.000 0.795 57 A CB -0.228 18.702 19.000 -0.117 0.000 1.061 57 A HN 1.042 nan 8.150 nan 0.000 0.502 58 W N 2.787 123.842 121.300 -0.408 0.000 2.342 58 W HA -0.177 4.485 4.660 0.003 0.000 0.297 58 W C 0.383 176.919 176.519 0.028 0.000 1.213 58 W CA 2.104 59.300 57.345 -0.247 0.000 1.251 58 W CB -0.105 29.170 29.460 -0.309 0.000 1.136 58 W HN 0.844 nan 8.180 nan 0.000 0.526 59 D N 1.207 121.686 120.400 0.132 0.000 2.203 59 D HA -0.250 4.392 4.640 0.003 0.000 0.199 59 D C 1.974 178.514 176.300 0.401 0.000 0.997 59 D CA 2.243 56.380 54.000 0.229 0.000 0.863 59 D CB -0.622 40.138 40.800 -0.066 0.000 0.928 59 D HN 0.522 nan 8.370 nan 0.000 0.458 60 I N -2.262 118.472 120.570 0.274 0.000 2.830 60 I HA -0.090 4.082 4.170 0.003 0.000 0.263 60 I C 1.817 178.124 176.117 0.316 0.000 1.230 60 I CA 0.763 62.353 61.300 0.484 0.000 1.480 60 I CB -0.159 38.049 38.000 0.346 0.000 1.095 60 I HN -0.116 nan 8.210 nan 0.000 0.455 61 L N 1.042 122.212 121.223 -0.087 0.000 2.298 61 L HA 0.030 4.372 4.340 0.003 0.000 0.209 61 L C 2.879 179.536 176.870 -0.355 0.000 1.084 61 L CA 0.897 55.474 54.840 -0.438 0.000 0.816 61 L CB -0.620 40.936 42.059 -0.838 0.000 0.967 61 L HN 0.376 nan 8.230 nan 0.000 0.460 62 S N 0.603 116.259 115.700 -0.074 0.000 2.387 62 S HA -0.104 4.368 4.470 0.003 0.000 0.230 62 S C -0.786 173.957 174.600 0.237 0.000 1.035 62 S CA 0.996 59.377 58.200 0.302 0.000 1.014 62 S CB -1.750 61.770 63.200 0.534 0.000 0.836 62 S HN 0.254 nan 8.310 nan 0.000 0.466 63 P HA 0.179 nan 4.420 nan 0.000 0.253 63 P C 0.720 178.038 177.300 0.031 0.000 1.260 63 P CA 0.375 63.497 63.100 0.037 0.000 0.800 63 P CB 0.162 31.862 31.700 0.001 0.000 1.162 64 Q N -1.882 117.902 119.800 -0.027 0.000 2.378 64 Q HA 0.176 4.518 4.340 0.003 0.000 0.216 64 Q C 0.635 176.655 176.000 0.032 0.000 0.892 64 Q CA 0.315 56.159 55.803 0.069 0.000 0.931 64 Q CB -0.203 28.518 28.738 -0.029 0.000 1.086 64 Q HN 0.249 nan 8.270 nan 0.000 0.528 70 K N 0.794 121.156 120.400 -0.064 0.000 2.444 70 K HA 0.176 4.498 4.320 0.003 0.000 0.193 70 K C 1.723 178.263 176.600 -0.100 0.000 1.024 70 K CA 0.333 56.555 56.287 -0.109 0.000 1.077 70 K CB 0.118 32.457 32.500 -0.269 0.000 0.833 70 K HN 0.454 nan 8.250 nan 0.000 0.517 71 V N 0.704 120.585 119.914 -0.054 0.000 2.594 71 V HA -0.199 3.923 4.120 0.003 0.000 0.253 71 V C 0.360 176.297 176.094 -0.262 0.000 1.069 71 V CA 1.302 63.483 62.300 -0.198 0.000 1.082 71 V CB -0.400 31.247 31.823 -0.294 0.000 0.680 71 V HN 0.206 nan 8.190 nan 0.000 0.469 72 Y N 1.599 121.810 120.300 -0.148 0.000 2.623 72 Y HA 0.381 4.933 4.550 0.004 0.000 0.341 72 Y C 0.668 176.515 175.900 -0.089 0.000 1.292 72 Y CA 0.444 58.479 58.100 -0.109 0.000 1.840 72 Y CB -0.144 38.274 38.460 -0.069 0.000 1.865 72 Y HN 0.208 nan 8.280 nan 0.000 0.440 73 T N 0.400 114.974 114.554 0.033 0.000 2.921 73 T HA 0.278 4.630 4.350 0.003 0.000 0.297 73 T C -0.991 173.796 174.700 0.145 0.000 1.013 73 T CA -1.186 60.955 62.100 0.068 0.000 0.990 73 T CB 1.217 70.104 68.868 0.033 0.000 1.023 73 T HN 0.397 nan 8.240 nan 0.000 0.447 74 K N 3.327 123.780 120.400 0.089 0.000 2.378 74 K HA 0.202 4.524 4.320 0.003 0.000 0.288 74 K C -0.929 175.711 176.600 0.067 0.000 1.057 74 K CA -0.196 56.157 56.287 0.110 0.000 0.971 74 K CB 0.037 32.583 32.500 0.076 0.000 0.975 74 K HN 0.684 nan 8.250 nan 0.000 0.475 75 H N 4.336 123.408 119.070 0.003 0.000 2.466 75 H HA 0.304 4.862 4.556 0.003 0.000 0.338 75 H C -1.904 173.419 175.328 -0.009 0.000 1.091 75 H CA -1.584 54.444 56.048 -0.034 0.000 1.207 75 H CB 1.126 30.849 29.762 -0.065 0.000 1.466 75 H HN 0.596 nan 8.280 nan 0.000 0.493 76 P HA 0.050 nan 4.420 nan 0.000 0.271 76 P C 0.446 177.781 177.300 0.059 0.000 1.233 76 P CA -0.260 62.864 63.100 0.040 0.000 0.789 76 P CB 0.893 32.598 31.700 0.008 0.000 0.951 77 A N 1.863 124.720 122.820 0.061 0.000 1.917 77 A HA -0.226 4.096 4.320 0.003 0.000 0.219 77 A C 1.601 179.214 177.584 0.048 0.000 1.182 77 A CA 2.233 54.303 52.037 0.055 0.000 0.633 77 A CB -1.249 17.780 19.000 0.048 0.000 0.819 77 A HN 0.715 nan 8.150 nan 0.000 0.448 78 D N -0.735 119.701 120.400 0.060 0.000 2.349 78 D HA 0.059 4.701 4.640 0.003 0.000 0.224 78 D C 0.413 176.734 176.300 0.036 0.000 1.029 78 D CA 0.111 54.155 54.000 0.073 0.000 0.879 78 D CB -0.342 40.539 40.800 0.135 0.000 0.906 78 D HN 0.462 nan 8.370 nan 0.000 0.528 79 I N 1.812 122.360 120.570 -0.036 0.000 2.306 79 I HA 0.226 4.398 4.170 0.003 0.000 0.288 79 I C -2.301 173.776 176.117 -0.067 0.000 1.036 79 I CA -2.271 58.938 61.300 -0.151 0.000 1.221 79 I CB 1.298 39.057 38.000 -0.402 0.000 1.385 79 I HN -0.385 nan 8.210 nan 0.000 0.472 80 P HA -0.110 nan 4.420 nan 0.000 0.261 80 P C -0.427 176.797 177.300 -0.127 0.000 1.173 80 P CA 0.163 63.225 63.100 -0.064 0.000 0.760 80 P CB 0.427 32.109 31.700 -0.030 0.000 0.783 81 D N 2.727 122.983 120.400 -0.241 0.000 2.494 81 D HA -0.003 4.639 4.640 0.003 0.000 0.217 81 D C 0.858 176.991 176.300 -0.278 0.000 1.153 81 D CA -0.397 53.277 54.000 -0.543 0.000 0.954 81 D CB -0.209 40.190 40.800 -0.668 0.000 1.034 81 D HN 0.333 nan 8.370 nan 0.000 0.518 82 Y N 3.846 123.962 120.300 -0.308 0.000 2.151 82 Y HA -0.247 4.304 4.550 0.002 0.000 0.284 82 Y C 1.734 177.444 175.900 -0.318 0.000 1.166 82 Y CA 1.823 59.777 58.100 -0.244 0.000 1.163 82 Y CB 0.331 38.673 38.460 -0.197 0.000 0.974 82 Y HN 0.219 nan 8.280 nan 0.000 0.511 83 K N -0.222 119.947 120.400 -0.385 0.000 2.116 83 K HA -0.085 4.237 4.320 0.003 0.000 0.203 83 K C 2.117 178.545 176.600 -0.287 0.000 1.052 83 K CA 1.235 57.127 56.287 -0.659 0.000 0.952 83 K CB -0.049 31.923 32.500 -0.881 0.000 0.729 83 K HN 0.228 nan 8.250 nan 0.000 0.446 84 K N 0.853 121.136 120.400 -0.196 0.000 2.025 84 K HA -0.040 4.282 4.320 0.003 0.000 0.207 84 K C 1.896 178.521 176.600 0.041 0.000 1.049 84 K CA 1.022 57.300 56.287 -0.015 0.000 0.933 84 K CB -0.062 32.342 32.500 -0.161 0.000 0.714 84 K HN 0.055 nan 8.250 nan 0.000 0.438 85 L N 1.353 122.521 121.223 -0.093 0.000 2.456 85 L HA -0.131 4.211 4.340 0.003 0.000 0.224 85 L C 2.361 179.161 176.870 -0.118 0.000 1.148 85 L CA 0.785 55.577 54.840 -0.080 0.000 0.825 85 L CB -0.450 41.545 42.059 -0.106 0.000 0.937 85 L HN 0.247 nan 8.230 nan 0.000 0.450 86 S N -0.771 114.800 115.700 -0.215 0.000 2.414 86 S HA -0.017 4.455 4.470 0.003 0.000 0.227 86 S C 0.754 175.224 174.600 -0.218 0.000 1.022 86 S CA -0.113 57.905 58.200 -0.305 0.000 0.958 86 S CB -0.438 62.474 63.200 -0.480 0.000 0.797 86 S HN 0.127 nan 8.310 nan 0.000 0.493 87 F N 3.133 123.094 119.950 0.019 0.000 2.444 87 F HA 0.305 4.835 4.527 0.004 0.000 0.331 87 F C -0.771 175.049 175.800 0.034 0.000 1.167 87 F CA -1.805 56.237 58.000 0.071 0.000 1.262 87 F CB 0.328 39.409 39.000 0.135 0.000 1.196 87 F HN 0.011 nan 8.300 nan 0.000 0.583 88 P HA -0.053 nan 4.420 nan 0.000 0.231 88 P C 0.612 178.071 177.300 0.265 0.000 1.168 88 P CA 1.020 64.312 63.100 0.320 0.000 0.779 88 P CB 0.209 32.006 31.700 0.162 0.000 0.844 89 E N 0.435 120.689 120.200 0.091 0.000 2.051 89 E HA 0.112 4.464 4.350 0.003 0.000 0.192 89 E C 1.457 178.001 176.600 -0.094 0.000 0.991 89 E CA 1.501 57.906 56.400 0.009 0.000 0.799 89 E CB -0.795 28.886 29.700 -0.031 0.000 0.748 89 E HN 0.345 nan 8.360 nan 0.000 0.449 90 G N -0.484 108.073 108.800 -0.405 0.000 2.512 90 G HA2 -0.052 3.910 3.960 0.003 0.000 0.210 90 G HA3 -0.052 3.910 3.960 0.003 0.000 0.210 90 G C -0.620 174.061 174.900 -0.364 0.000 1.295 90 G CA -0.448 44.104 45.100 -0.913 0.000 0.934 90 G HN 0.413 nan 8.290 nan 0.000 0.554 91 F N -1.367 118.330 119.950 -0.422 0.000 2.685 91 F HA 0.902 5.431 4.527 0.003 0.000 0.315 91 F C -0.654 175.122 175.800 -0.039 0.000 1.126 91 F CA -1.557 56.330 58.000 -0.188 0.000 0.950 91 F CB 1.240 40.142 39.000 -0.163 0.000 1.360 91 F HN 0.631 nan 8.300 nan 0.000 0.469 92 K N 2.017 122.434 120.400 0.027 0.000 2.259 92 K HA 0.425 4.747 4.320 0.003 0.000 0.252 92 K C -1.619 175.113 176.600 0.220 0.000 0.936 92 K CA -0.661 55.581 56.287 -0.075 0.000 0.810 92 K CB 2.604 35.067 32.500 -0.061 0.000 1.143 92 K HN 0.867 nan 8.250 nan 0.000 0.427 93 W N 1.946 123.250 121.300 0.005 0.000 2.785 93 W HA 0.555 5.217 4.660 0.002 0.000 0.333 93 W C -1.022 175.449 176.519 -0.080 0.000 1.062 93 W CA -0.642 56.730 57.345 0.044 0.000 1.233 93 W CB 0.981 30.576 29.460 0.225 0.000 1.413 93 W HN 0.542 nan 8.180 nan 0.000 0.489 94 E N 2.063 122.356 120.200 0.154 0.000 2.336 94 E HA 0.630 4.982 4.350 0.003 0.000 0.267 94 E C -1.267 175.387 176.600 0.089 0.000 0.906 94 E CA -1.204 55.214 56.400 0.029 0.000 0.781 94 E CB 3.535 33.192 29.700 -0.072 0.000 1.261 94 E HN 0.455 nan 8.360 nan 0.000 0.436 95 R N 0.841 121.356 120.500 0.026 0.000 2.643 95 R HA 0.451 4.793 4.340 0.003 0.000 0.269 95 R C -2.008 174.210 176.300 -0.138 0.000 1.037 95 R CA -0.520 55.555 56.100 -0.042 0.000 0.894 95 R CB 1.622 31.956 30.300 0.057 0.000 1.238 95 R HN 0.307 nan 8.270 nan 0.000 0.459 96 V N 4.494 124.301 119.914 -0.180 0.000 2.459 96 V HA 0.492 4.614 4.120 0.003 0.000 0.295 96 V C -0.120 175.804 176.094 -0.285 0.000 1.029 96 V CA -0.650 61.534 62.300 -0.194 0.000 0.874 96 V CB 1.653 33.394 31.823 -0.138 0.000 0.985 96 V HN 0.740 nan 8.190 nan 0.000 0.438 97 M N 4.872 124.295 119.600 -0.296 0.000 2.114 97 M HA 0.475 4.957 4.480 0.003 0.000 0.332 97 M C -0.546 175.659 176.300 -0.157 0.000 1.014 97 M CA -0.252 54.834 55.300 -0.357 0.000 0.956 97 M CB 1.176 33.565 32.600 -0.352 0.000 1.551 97 M HN 0.526 nan 8.290 nan 0.000 0.427 98 N N 3.698 122.287 118.700 -0.184 0.000 2.501 98 N HA 0.375 5.117 4.740 0.003 0.000 0.245 98 N C -1.362 174.057 175.510 -0.151 0.000 0.974 98 N CA -0.113 52.885 53.050 -0.087 0.000 0.941 98 N CB 0.842 39.292 38.487 -0.062 0.000 1.122 98 N HN 0.390 nan 8.380 nan 0.000 0.507 99 F N 1.062 120.962 119.950 -0.084 0.000 2.384 99 F HA 0.121 4.650 4.527 0.003 0.000 0.338 99 F C 2.131 177.877 175.800 -0.089 0.000 1.103 99 F CA -0.755 57.170 58.000 -0.124 0.000 1.157 99 F CB 0.992 39.937 39.000 -0.092 0.000 1.167 99 F HN 0.473 nan 8.300 nan 0.000 0.529 100 E N 0.207 120.439 120.200 0.055 0.000 2.171 100 E HA -0.256 4.096 4.350 0.003 0.000 0.197 100 E C 0.535 177.214 176.600 0.131 0.000 0.997 100 E CA 1.696 58.145 56.400 0.081 0.000 0.810 100 E CB -0.442 29.305 29.700 0.078 0.000 0.738 100 E HN 0.672 nan 8.360 nan 0.000 0.467 101 D N -0.476 120.059 120.400 0.225 0.000 2.370 101 D HA 0.137 4.778 4.640 0.003 0.000 0.230 101 D C 1.198 177.529 176.300 0.051 0.000 1.143 101 D CA 0.303 54.399 54.000 0.161 0.000 0.834 101 D CB 0.452 41.385 40.800 0.223 0.000 0.944 101 D HN 0.370 nan 8.370 nan 0.000 0.504 102 G N -0.657 108.152 108.800 0.014 0.000 2.258 102 G HA2 -0.201 3.760 3.960 0.003 0.000 0.233 102 G HA3 -0.201 3.760 3.960 0.003 0.000 0.233 102 G C 0.770 175.543 174.900 -0.212 0.000 1.006 102 G CA -0.107 44.951 45.100 -0.070 0.000 0.620 102 G HN 0.815 nan 8.290 nan 0.000 0.511 103 G N -0.002 108.552 108.800 -0.411 0.000 2.225 103 G HA2 0.514 4.476 3.960 0.003 0.000 0.245 103 G HA3 0.514 4.476 3.960 0.003 0.000 0.245 103 G C -0.097 174.540 174.900 -0.438 0.000 1.249 103 G CA 0.841 45.278 45.100 -1.105 0.000 0.919 103 G HN 1.199 nan 8.290 nan 0.000 0.486 104 V N 2.907 122.608 119.914 -0.355 0.000 2.656 104 V HA 0.566 4.688 4.120 0.003 0.000 0.307 104 V C -0.158 175.925 176.094 -0.018 0.000 1.051 104 V CA -0.723 61.533 62.300 -0.072 0.000 0.893 104 V CB 2.020 33.791 31.823 -0.086 0.000 0.999 104 V HN 0.605 nan 8.190 nan 0.000 0.426 105 V N 2.608 122.514 119.914 -0.012 0.000 2.735 105 V HA 0.761 4.883 4.120 0.003 0.000 0.310 105 V C 0.066 176.010 176.094 -0.251 0.000 1.061 105 V CA -0.486 61.698 62.300 -0.194 0.000 0.913 105 V CB 2.416 34.037 31.823 -0.338 0.000 1.005 105 V HN 1.044 nan 8.190 nan 0.000 0.428 106 T N 0.615 114.991 114.554 -0.298 0.000 2.932 106 T HA 0.899 5.251 4.350 0.003 0.000 0.289 106 T C -0.892 173.616 174.700 -0.321 0.000 1.039 106 T CA -0.783 61.163 62.100 -0.257 0.000 1.024 106 T CB 1.954 70.719 68.868 -0.171 0.000 1.090 106 T HN 0.491 nan 8.240 nan 0.000 0.496 107 V N 0.809 120.588 119.914 -0.225 0.000 2.851 107 V HA 0.738 4.860 4.120 0.003 0.000 0.307 107 V C -0.295 175.656 176.094 -0.238 0.000 1.129 107 V CA -0.765 61.416 62.300 -0.198 0.000 0.932 107 V CB 2.002 33.785 31.823 -0.067 0.000 1.024 107 V HN 1.199 nan 8.190 nan 0.000 0.426 108 T N 3.540 117.914 114.554 -0.300 0.000 2.886 108 T HA 0.589 4.941 4.350 0.003 0.000 0.292 108 T C -1.390 173.003 174.700 -0.510 0.000 1.012 108 T CA -0.333 61.550 62.100 -0.360 0.000 0.982 108 T CB 1.683 70.424 68.868 -0.211 0.000 1.018 108 T HN 0.730 nan 8.240 nan 0.000 0.451 109 Q N 3.154 122.528 119.800 -0.711 0.000 2.315 109 Q HA 0.303 4.644 4.340 0.003 0.000 0.273 109 Q C -1.992 173.673 176.000 -0.559 0.000 1.053 109 Q CA -0.586 54.719 55.803 -0.830 0.000 0.817 109 Q CB 2.401 30.025 28.738 -1.857 0.000 1.326 109 Q HN 0.805 nan 8.270 nan 0.000 0.423 110 D N 1.309 121.521 120.400 -0.314 0.000 2.278 110 D HA 0.423 5.065 4.640 0.003 0.000 0.245 110 D C -1.247 174.950 176.300 -0.172 0.000 1.052 110 D CA -0.170 53.705 54.000 -0.209 0.000 0.834 110 D CB 1.602 42.376 40.800 -0.044 0.000 1.194 110 D HN 0.326 nan 8.370 nan 0.000 0.481 111 S N 1.522 117.072 115.700 -0.250 0.000 2.640 111 S HA 0.428 4.900 4.470 0.003 0.000 0.320 111 S C -0.421 174.236 174.600 0.095 0.000 1.097 111 S CA -0.704 57.460 58.200 -0.060 0.000 1.092 111 S CB 1.216 64.149 63.200 -0.446 0.000 0.988 111 S HN 0.524 nan 8.310 nan 0.000 0.470 112 S N 2.752 118.610 115.700 0.263 0.000 2.634 112 S HA 0.817 5.289 4.470 0.003 0.000 0.296 112 S C -1.160 173.714 174.600 0.457 0.000 1.104 112 S CA -0.916 57.477 58.200 0.322 0.000 0.920 112 S CB 1.302 64.595 63.200 0.155 0.000 1.111 112 S HN 0.416 nan 8.310 nan 0.000 0.493 113 L N 1.274 122.745 121.223 0.413 0.000 2.305 113 L HA 0.603 4.944 4.340 0.003 0.000 0.284 113 L C -0.693 176.233 176.870 0.093 0.000 1.013 113 L CA -0.159 54.808 54.840 0.211 0.000 0.819 113 L CB 1.191 43.356 42.059 0.176 0.000 1.227 113 L HN 0.959 nan 8.230 nan 0.000 0.417 114 Q N 4.107 123.919 119.800 0.019 0.000 2.337 114 Q HA 0.273 4.615 4.340 0.003 0.000 0.260 114 Q C -0.875 175.111 176.000 -0.024 0.000 0.982 114 Q CA -0.319 55.491 55.803 0.013 0.000 0.734 114 Q CB 0.931 29.688 28.738 0.031 0.000 1.272 114 Q HN 0.765 nan 8.270 nan 0.000 0.461 115 D N 2.751 123.135 120.400 -0.025 0.000 2.870 115 D HA -0.195 4.447 4.640 0.003 0.000 0.228 115 D C 0.545 176.802 176.300 -0.071 0.000 1.147 115 D CA 1.624 55.602 54.000 -0.036 0.000 0.757 115 D CB -0.682 40.105 40.800 -0.022 0.000 1.091 115 D HN 1.122 nan 8.370 nan 0.000 0.429 116 G N -0.258 108.472 108.800 -0.117 0.000 2.155 116 G HA2 -0.310 3.652 3.960 0.003 0.000 0.257 116 G HA3 -0.310 3.652 3.960 0.003 0.000 0.257 116 G C 0.312 175.048 174.900 -0.273 0.000 0.983 116 G CA 1.224 46.207 45.100 -0.196 0.000 0.676 116 G HN 0.867 nan 8.290 nan 0.000 0.528 117 T N -0.468 113.952 114.554 -0.224 0.000 2.824 117 T HA 0.649 5.001 4.350 0.003 0.000 0.282 117 T C 0.124 174.715 174.700 -0.181 0.000 0.993 117 T CA -0.824 61.143 62.100 -0.221 0.000 0.967 117 T CB 0.527 69.344 68.868 -0.084 0.000 0.960 117 T HN 0.324 nan 8.240 nan 0.000 0.441 118 F N 4.488 124.390 119.950 -0.080 0.000 2.563 118 F HA 0.374 4.902 4.527 0.003 0.000 0.363 118 F C 0.786 176.482 175.800 -0.174 0.000 1.123 118 F CA -0.760 57.157 58.000 -0.137 0.000 1.307 118 F CB 0.418 39.281 39.000 -0.227 0.000 1.115 118 F HN 0.362 nan 8.300 nan 0.000 0.592 119 I N 4.412 125.038 120.570 0.093 0.000 2.362 119 I HA 0.203 4.375 4.170 0.003 0.000 0.289 119 I C -0.922 175.229 176.117 0.057 0.000 0.994 119 I CA -0.988 60.301 61.300 -0.018 0.000 1.158 119 I CB 0.857 38.824 38.000 -0.054 0.000 1.315 119 I HN 0.339 nan 8.210 nan 0.000 0.451 120 Y N 4.559 124.848 120.300 -0.019 0.000 2.328 120 Y HA 0.423 4.974 4.550 0.003 0.000 0.337 120 Y C 0.070 175.925 175.900 -0.075 0.000 0.966 120 Y CA -1.211 56.871 58.100 -0.030 0.000 1.136 120 Y CB 0.887 39.420 38.460 0.122 0.000 1.170 120 Y HN 0.468 nan 8.280 nan 0.000 0.470 121 H N 1.756 120.950 119.070 0.207 0.000 2.595 121 H HA 0.598 5.156 4.556 0.003 0.000 0.313 121 H C -0.901 174.438 175.328 0.018 0.000 1.023 121 H CA -0.840 55.293 56.048 0.142 0.000 1.218 121 H CB 1.317 31.120 29.762 0.069 0.000 1.403 121 H HN 0.330 nan 8.280 nan 0.000 0.477 122 V N 4.278 124.303 119.914 0.185 0.000 2.459 122 V HA 0.328 4.450 4.120 0.003 0.000 0.295 122 V C -0.051 176.064 176.094 0.035 0.000 1.029 122 V CA -0.757 61.548 62.300 0.009 0.000 0.874 122 V CB 1.579 33.425 31.823 0.038 0.000 0.985 122 V HN 0.707 nan 8.190 nan 0.000 0.438 123 K N 3.703 124.078 120.400 -0.041 0.000 2.371 123 K HA 0.684 5.006 4.320 0.003 0.000 0.251 123 K C -1.728 174.893 176.600 0.035 0.000 0.934 123 K CA -0.616 55.670 56.287 -0.003 0.000 0.798 123 K CB 2.562 35.040 32.500 -0.036 0.000 1.204 123 K HN 0.555 nan 8.250 nan 0.000 0.427 124 F N 3.989 123.864 119.950 -0.124 0.000 2.689 124 F HA 0.460 4.989 4.527 0.003 0.000 0.332 124 F C -1.715 174.029 175.800 -0.094 0.000 1.209 124 F CA -0.616 57.327 58.000 -0.095 0.000 1.028 124 F CB 0.891 39.855 39.000 -0.061 0.000 1.291 124 F HN 0.339 nan 8.300 nan 0.000 0.500 125 I N 5.653 126.130 120.570 -0.156 0.000 2.411 125 I HA 0.535 4.707 4.170 0.003 0.000 0.284 125 I C 0.168 176.179 176.117 -0.178 0.000 1.012 125 I CA -0.704 60.551 61.300 -0.075 0.000 1.119 125 I CB 1.822 39.780 38.000 -0.069 0.000 1.261 125 I HN 0.763 nan 8.210 nan 0.000 0.448 126 G N 5.879 114.681 108.800 0.004 0.000 2.368 126 G HA2 0.674 4.635 3.960 0.003 0.000 0.320 126 G HA3 0.674 4.635 3.960 0.003 0.000 0.320 126 G C -0.660 174.367 174.900 0.211 0.000 1.158 126 G CA -0.486 44.688 45.100 0.124 0.000 0.912 126 G HN 0.496 nan 8.290 nan 0.000 0.456 127 V N 0.405 120.445 119.914 0.211 0.000 3.078 127 V HA 0.780 4.902 4.120 0.003 0.000 0.311 127 V C 0.309 176.390 176.094 -0.021 0.000 1.138 127 V CA -1.091 61.279 62.300 0.116 0.000 1.007 127 V CB 1.893 33.726 31.823 0.017 0.000 1.045 127 V HN 0.814 nan 8.190 nan 0.000 0.432 128 N N 0.114 118.812 118.700 -0.003 0.000 2.869 128 N HA -0.177 4.565 4.740 0.003 0.000 0.249 128 N C -0.910 174.473 175.510 -0.212 0.000 1.104 128 N CA 0.802 53.787 53.050 -0.108 0.000 0.760 128 N CB -1.549 36.846 38.487 -0.153 0.000 1.108 128 N HN 0.775 nan 8.380 nan 0.000 0.555 129 F N 1.304 121.219 119.950 -0.059 0.000 2.424 129 F HA 0.365 4.894 4.527 0.003 0.000 0.356 129 F C -1.347 174.423 175.800 -0.051 0.000 1.110 129 F CA -1.627 56.327 58.000 -0.077 0.000 1.161 129 F CB 0.666 39.584 39.000 -0.136 0.000 1.115 129 F HN -0.073 nan 8.300 nan 0.000 0.507 130 P HA -0.034 nan 4.420 nan 0.000 0.264 130 P C 0.663 177.992 177.300 0.048 0.000 1.193 130 P CA 0.214 63.341 63.100 0.044 0.000 0.763 130 P CB 0.875 32.587 31.700 0.020 0.000 0.810 131 S N 2.063 117.784 115.700 0.035 0.000 2.400 131 S HA -0.187 4.285 4.470 0.003 0.000 0.232 131 S C 1.177 175.780 174.600 0.005 0.000 1.025 131 S CA 1.549 59.765 58.200 0.026 0.000 0.993 131 S CB -0.683 62.531 63.200 0.023 0.000 0.808 131 S HN 0.588 nan 8.310 nan 0.000 0.478 132 D N 0.833 121.232 120.400 -0.002 0.000 2.369 132 D HA 0.217 4.859 4.640 0.003 0.000 0.211 132 D C 0.924 177.202 176.300 -0.038 0.000 1.077 132 D CA 0.129 54.118 54.000 -0.018 0.000 0.842 132 D CB -0.496 40.297 40.800 -0.012 0.000 0.947 132 D HN 0.449 nan 8.370 nan 0.000 0.509 133 G N 2.015 110.791 108.800 -0.041 0.000 2.634 133 G HA2 0.228 4.190 3.960 0.003 0.000 0.255 133 G HA3 0.228 4.190 3.960 0.003 0.000 0.255 133 G C -1.261 173.543 174.900 -0.161 0.000 1.205 133 G CA -0.883 44.160 45.100 -0.096 0.000 0.884 133 G HN -0.102 nan 8.290 nan 0.000 0.549 134 P HA -0.103 nan 4.420 nan 0.000 0.219 134 P C 1.906 179.059 177.300 -0.245 0.000 1.146 134 P CA 0.578 63.488 63.100 -0.316 0.000 0.808 134 P CB 0.135 31.526 31.700 -0.516 0.000 0.779 135 V N 0.224 120.000 119.914 -0.230 0.000 2.244 135 V HA -0.195 3.927 4.120 0.003 0.000 0.244 135 V C 2.621 178.648 176.094 -0.112 0.000 1.042 135 V CA 1.812 64.015 62.300 -0.162 0.000 1.006 135 V CB -1.071 30.605 31.823 -0.246 0.000 0.641 135 V HN 0.027 nan 8.190 nan 0.000 0.446 136 M N -0.625 118.926 119.600 -0.081 0.000 2.394 136 M HA -0.022 4.460 4.480 0.003 0.000 0.264 136 M C 1.830 178.101 176.300 -0.049 0.000 1.073 136 M CA 1.182 56.458 55.300 -0.039 0.000 1.111 136 M CB -0.903 31.692 32.600 -0.009 0.000 1.401 136 M HN 0.345 nan 8.290 nan 0.000 0.448 137 Q N 0.847 120.605 119.800 -0.070 0.000 2.360 137 Q HA 0.104 4.446 4.340 0.003 0.000 0.202 137 Q C -0.039 175.909 176.000 -0.087 0.000 0.915 137 Q CA 0.076 55.838 55.803 -0.070 0.000 0.943 137 Q CB 0.257 28.954 28.738 -0.067 0.000 1.064 137 Q HN 0.493 nan 8.270 nan 0.000 0.511 138 K N 0.822 121.157 120.400 -0.108 0.000 3.150 138 K HA -0.154 4.168 4.320 0.003 0.000 0.267 138 K C 0.213 176.741 176.600 -0.120 0.000 1.028 138 K CA 0.280 56.486 56.287 -0.134 0.000 0.753 138 K CB -0.651 31.759 32.500 -0.150 0.000 1.288 138 K HN -0.031 nan 8.250 nan 0.000 0.473 139 K N 0.161 120.490 120.400 -0.119 0.000 2.387 139 K HA 0.020 4.342 4.320 0.003 0.000 0.198 139 K C 0.747 177.288 176.600 -0.097 0.000 1.022 139 K CA 0.587 56.814 56.287 -0.101 0.000 1.128 139 K CB 0.586 33.024 32.500 -0.104 0.000 0.853 139 K HN 0.563 nan 8.250 nan 0.000 0.523 140 T N -1.440 113.049 114.554 -0.109 0.000 2.882 140 T HA 0.515 4.867 4.350 0.003 0.000 0.287 140 T C 0.435 175.085 174.700 -0.083 0.000 0.992 140 T CA -0.647 61.394 62.100 -0.098 0.000 1.076 140 T CB 1.128 69.929 68.868 -0.112 0.000 0.961 140 T HN 0.006 nan 8.240 nan 0.000 0.490 141 L N 2.998 124.185 121.223 -0.060 0.000 2.892 141 L HA 0.551 4.893 4.340 0.003 0.000 0.251 141 L C 1.054 177.930 176.870 0.009 0.000 1.339 141 L CA -0.539 54.291 54.840 -0.016 0.000 0.900 141 L CB -0.288 41.768 42.059 -0.005 0.000 1.246 141 L HN 1.290 nan 8.230 nan 0.000 0.524 142 G N -0.538 108.254 108.800 -0.013 0.000 2.758 142 G HA2 -0.235 3.727 3.960 0.003 0.000 0.686 142 G HA3 -0.235 3.727 3.960 0.003 0.000 0.686 142 G C -1.026 173.885 174.900 0.019 0.000 1.389 142 G CA -0.862 44.270 45.100 0.054 0.000 0.845 142 G HN 0.254 nan 8.290 nan 0.000 0.572 143 W N 0.816 122.211 121.300 0.158 0.000 2.313 143 W HA 0.567 5.229 4.660 0.004 0.000 0.328 143 W C 0.960 177.546 176.519 0.112 0.000 1.197 143 W CA -0.580 56.845 57.345 0.133 0.000 1.235 143 W CB 0.696 30.214 29.460 0.097 0.000 1.158 143 W HN 0.523 nan 8.180 nan 0.000 0.578 144 E N 3.258 123.683 120.200 0.376 0.000 2.408 144 E HA 0.076 4.427 4.350 0.003 0.000 0.259 144 E C -1.749 174.960 176.600 0.182 0.000 1.110 144 E CA -1.270 55.275 56.400 0.242 0.000 0.929 144 E CB -0.324 29.491 29.700 0.192 0.000 0.971 144 E HN 0.073 nan 8.360 nan 0.000 0.438 145 P HA -0.011 nan 4.420 nan 0.000 0.271 145 P C -0.437 176.857 177.300 -0.010 0.000 1.244 145 P CA -0.061 63.063 63.100 0.041 0.000 0.793 145 P CB 0.618 32.340 31.700 0.036 0.000 0.984 146 S N -1.577 114.081 115.700 -0.070 0.000 2.570 146 S HA 0.604 5.076 4.470 0.003 0.000 0.270 146 S C -1.186 173.344 174.600 -0.117 0.000 1.149 146 S CA -0.618 57.513 58.200 -0.114 0.000 0.837 146 S CB 1.272 64.338 63.200 -0.223 0.000 1.124 146 S HN 0.353 nan 8.310 nan 0.000 0.465 147 T N 1.647 116.140 114.554 -0.102 0.000 2.841 147 T HA 0.528 4.880 4.350 0.003 0.000 0.285 147 T C -1.149 173.519 174.700 -0.052 0.000 0.991 147 T CA -0.508 61.555 62.100 -0.063 0.000 0.966 147 T CB 1.446 70.287 68.868 -0.046 0.000 0.962 147 T HN 0.731 nan 8.240 nan 0.000 0.438 148 E N 2.399 122.556 120.200 -0.072 0.000 2.179 148 E HA 0.424 4.776 4.350 0.003 0.000 0.275 148 E C -0.529 175.944 176.600 -0.210 0.000 0.945 148 E CA -0.960 55.347 56.400 -0.155 0.000 0.792 148 E CB 0.964 30.536 29.700 -0.213 0.000 1.125 148 E HN 0.275 nan 8.360 nan 0.000 0.397 149 R N 4.888 125.206 120.500 -0.304 0.000 2.338 149 R HA 0.384 4.726 4.340 0.003 0.000 0.317 149 R C -1.580 174.372 176.300 -0.581 0.000 0.968 149 R CA -0.529 55.196 56.100 -0.626 0.000 0.849 149 R CB 0.193 30.250 30.300 -0.404 0.000 1.128 149 R HN 0.481 nan 8.270 nan 0.000 0.448 150 L N 5.304 126.012 121.223 -0.859 0.000 2.333 150 L HA 0.646 4.988 4.340 0.003 0.000 0.263 150 L C -1.102 175.472 176.870 -0.494 0.000 1.014 150 L CA -0.884 53.555 54.840 -0.669 0.000 0.820 150 L CB 1.805 43.351 42.059 -0.855 0.000 1.352 150 L HN 0.652 nan 8.230 nan 0.000 0.421 151 Y N -0.482 119.610 120.300 -0.347 0.000 2.620 151 Y HA 0.678 5.229 4.550 0.003 0.000 0.331 151 Y C -3.175 172.680 175.900 -0.075 0.000 1.173 151 Y CA -2.502 55.511 58.100 -0.144 0.000 1.076 151 Y CB 0.677 39.099 38.460 -0.063 0.000 1.336 151 Y HN 0.311 nan 8.280 nan 0.000 0.459 152 P HA 0.464 nan 4.420 nan 0.000 0.279 152 P C -1.031 176.319 177.300 0.083 0.000 1.239 152 P CA -0.085 63.002 63.100 -0.022 0.000 0.789 152 P CB 1.771 33.488 31.700 0.028 0.000 0.933 153 R N 2.235 122.732 120.500 -0.006 0.000 2.647 153 R HA 0.278 4.620 4.340 0.003 0.000 0.260 153 R C -0.976 175.327 176.300 0.004 0.000 1.154 153 R CA -0.086 56.053 56.100 0.065 0.000 1.029 153 R CB -0.169 30.244 30.300 0.188 0.000 1.262 153 R HN 0.453 nan 8.270 nan 0.000 0.437 154 D N 3.226 123.639 120.400 0.022 0.000 2.870 154 D HA -0.137 4.505 4.640 0.003 0.000 0.228 154 D C 0.799 177.103 176.300 0.007 0.000 1.147 154 D CA 3.033 57.040 54.000 0.012 0.000 0.757 154 D CB -1.056 39.748 40.800 0.007 0.000 1.091 154 D HN 1.308 nan 8.370 nan 0.000 0.429 155 G N -2.593 106.212 108.800 0.008 0.000 2.205 155 G HA2 -0.198 3.764 3.960 0.003 0.000 0.261 155 G HA3 -0.198 3.764 3.960 0.003 0.000 0.261 155 G C 0.619 175.531 174.900 0.021 0.000 0.980 155 G CA 1.140 46.254 45.100 0.024 0.000 0.632 155 G HN 1.510 nan 8.290 nan 0.000 0.533 156 V N -2.589 117.301 119.914 -0.040 0.000 3.184 156 V HA 0.949 5.071 4.120 0.003 0.000 0.308 156 V C 0.010 175.920 176.094 -0.307 0.000 1.243 156 V CA -0.953 61.285 62.300 -0.102 0.000 1.058 156 V CB 1.823 33.633 31.823 -0.022 0.000 1.183 156 V HN 0.951 nan 8.190 nan 0.000 0.471 157 L N 1.250 122.231 121.223 -0.404 0.000 2.333 157 L HA 0.707 5.049 4.340 0.003 0.000 0.280 157 L C -0.362 176.344 176.870 -0.272 0.000 1.004 157 L CA -0.120 54.476 54.840 -0.407 0.000 0.820 157 L CB 1.229 42.961 42.059 -0.545 0.000 1.247 157 L HN 0.849 nan 8.230 nan 0.000 0.416 158 K N 3.523 123.610 120.400 -0.521 0.000 2.340 158 K HA 0.945 5.266 4.320 0.003 0.000 0.244 158 K C -0.785 175.439 176.600 -0.627 0.000 0.973 158 K CA -1.064 54.861 56.287 -0.602 0.000 0.828 158 K CB 2.249 34.314 32.500 -0.725 0.000 1.226 158 K HN 0.777 nan 8.250 nan 0.000 0.437 159 G N 1.279 109.855 108.800 -0.373 0.000 2.755 159 G HA2 0.448 4.410 3.960 0.003 0.000 0.297 159 G HA3 0.448 4.410 3.960 0.003 0.000 0.297 159 G C -1.635 173.171 174.900 -0.156 0.000 1.441 159 G CA -0.537 44.418 45.100 -0.242 0.000 0.964 159 G HN 0.410 nan 8.290 nan 0.000 0.540 160 E N -0.155 119.965 120.200 -0.133 0.000 2.320 160 E HA 0.802 5.154 4.350 0.003 0.000 0.264 160 E C -0.413 176.069 176.600 -0.196 0.000 0.923 160 E CA -0.689 55.629 56.400 -0.138 0.000 0.796 160 E CB 2.685 32.305 29.700 -0.134 0.000 1.262 160 E HN 0.527 nan 8.360 nan 0.000 0.428 161 I N 0.324 120.758 120.570 -0.228 0.000 2.692 161 I HA 0.296 4.468 4.170 0.003 0.000 0.293 161 I C -0.995 174.939 176.117 -0.306 0.000 1.200 161 I CA -0.834 60.302 61.300 -0.274 0.000 1.036 161 I CB 1.948 39.731 38.000 -0.363 0.000 1.258 161 I HN 0.457 nan 8.210 nan 0.000 0.421 162 H N 4.908 123.921 119.070 -0.095 0.000 2.872 162 H HA 0.346 4.904 4.556 0.003 0.000 0.273 162 H C -0.611 174.655 175.328 -0.104 0.000 1.205 162 H CA -0.338 55.664 56.048 -0.077 0.000 1.342 162 H CB 0.627 30.358 29.762 -0.052 0.000 1.469 162 H HN 0.326 nan 8.280 nan 0.000 0.487 163 K N 1.671 122.057 120.400 -0.022 0.000 2.132 163 K HA 0.836 5.158 4.320 0.003 0.000 0.241 163 K C -0.663 176.055 176.600 0.196 0.000 1.000 163 K CA -1.039 55.244 56.287 -0.008 0.000 0.911 163 K CB 1.727 34.029 32.500 -0.330 0.000 1.093 163 K HN 0.516 nan 8.250 nan 0.000 0.460 164 A N 1.540 124.582 122.820 0.370 0.000 2.513 164 A HA 0.440 4.762 4.320 0.003 0.000 0.296 164 A C -1.462 176.325 177.584 0.337 0.000 1.052 164 A CA -0.740 51.472 52.037 0.292 0.000 0.714 164 A CB 0.763 19.841 19.000 0.129 0.000 1.279 164 A HN 0.554 nan 8.150 nan 0.000 0.397 165 L N 2.126 123.405 121.223 0.094 0.000 2.325 165 L HA 0.426 4.768 4.340 0.003 0.000 0.279 165 L C 0.300 177.228 176.870 0.098 0.000 1.054 165 L CA -0.599 54.183 54.840 -0.097 0.000 0.804 165 L CB 1.672 43.555 42.059 -0.293 0.000 1.200 165 L HN 0.717 nan 8.230 nan 0.000 0.436 166 K N 3.484 123.899 120.400 0.026 0.000 2.270 166 K HA 0.507 4.829 4.320 0.003 0.000 0.276 166 K C -0.885 175.666 176.600 -0.081 0.000 1.023 166 K CA -0.315 55.918 56.287 -0.089 0.000 0.955 166 K CB 0.974 33.433 32.500 -0.068 0.000 0.975 166 K HN 0.395 nan 8.250 nan 0.000 0.471 167 L N 2.717 123.871 121.223 -0.115 0.000 2.334 167 L HA 0.275 4.617 4.340 0.003 0.000 0.273 167 L C 1.373 178.202 176.870 -0.067 0.000 1.013 167 L CA -0.712 54.085 54.840 -0.070 0.000 0.816 167 L CB 1.569 43.601 42.059 -0.045 0.000 1.278 167 L HN 0.629 nan 8.230 nan 0.000 0.431 168 K N 1.979 122.347 120.400 -0.053 0.000 1.988 168 K HA -0.174 4.148 4.320 0.003 0.000 0.221 168 K C 1.576 178.155 176.600 -0.034 0.000 1.053 168 K CA 1.895 58.158 56.287 -0.039 0.000 0.959 168 K CB -0.420 32.059 32.500 -0.035 0.000 0.728 168 K HN 0.922 nan 8.250 nan 0.000 0.447 169 G N 0.633 109.414 108.800 -0.032 0.000 2.780 169 G HA2 0.159 4.121 3.960 0.003 0.000 0.205 169 G HA3 0.159 4.121 3.960 0.003 0.000 0.205 169 G C 0.429 175.312 174.900 -0.028 0.000 1.158 169 G CA 0.637 45.723 45.100 -0.024 0.000 0.812 169 G HN 0.642 nan 8.290 nan 0.000 0.521 170 G N -2.200 106.573 108.800 -0.045 0.000 2.712 170 G HA2 0.490 4.452 3.960 0.003 0.000 0.683 170 G HA3 0.490 4.452 3.960 0.003 0.000 0.683 170 G C 0.483 175.333 174.900 -0.083 0.000 1.320 170 G CA 0.085 45.147 45.100 -0.064 0.000 0.847 170 G HN 2.292 nan 8.290 nan 0.000 0.553 171 G N -0.977 107.745 108.800 -0.131 0.000 2.660 171 G HA2 0.411 4.373 3.960 0.003 0.000 0.247 171 G HA3 0.411 4.373 3.960 0.003 0.000 0.247 171 G C -0.587 174.142 174.900 -0.284 0.000 1.328 171 G CA 0.679 45.717 45.100 -0.104 0.000 0.884 171 G HN 2.118 nan 8.290 nan 0.000 0.531 172 H N -1.712 117.406 119.070 0.080 0.000 2.851 172 H HA 0.592 5.150 4.556 0.003 0.000 0.372 172 H C -1.214 174.223 175.328 0.181 0.000 1.158 172 H CA -0.427 55.686 56.048 0.108 0.000 1.159 172 H CB 1.984 31.797 29.762 0.084 0.000 1.757 172 H HN 0.748 nan 8.280 nan 0.000 0.546 173 Y N 3.439 123.843 120.300 0.173 0.000 2.328 173 Y HA 0.433 4.985 4.550 0.003 0.000 0.333 173 Y C -1.574 174.439 175.900 0.189 0.000 0.958 173 Y CA -1.000 57.193 58.100 0.154 0.000 1.167 173 Y CB 0.468 38.999 38.460 0.119 0.000 1.151 173 Y HN 0.486 nan 8.280 nan 0.000 0.470 174 L N 6.064 127.229 121.223 -0.097 0.000 2.379 174 L HA 0.630 4.972 4.340 0.003 0.000 0.269 174 L C -0.521 176.181 176.870 -0.281 0.000 1.084 174 L CA -0.907 53.870 54.840 -0.106 0.000 0.802 174 L CB 1.484 43.531 42.059 -0.020 0.000 1.175 174 L HN 0.785 nan 8.230 nan 0.000 0.448 175 C N 2.192 121.394 119.300 -0.164 0.000 2.871 175 C HA 0.270 4.732 4.460 0.003 0.000 0.378 175 C C -0.464 174.492 174.990 -0.057 0.000 1.052 175 C CA -0.607 58.220 59.018 -0.317 0.000 1.250 175 C CB 1.451 28.826 27.740 -0.610 0.000 1.689 175 C HN 0.948 nan 8.230 nan 0.000 0.506 176 E N 3.424 123.588 120.200 -0.060 0.000 2.266 176 E HA 0.575 4.927 4.350 0.003 0.000 0.277 176 E C -1.447 175.201 176.600 0.081 0.000 1.018 176 E CA -0.324 56.088 56.400 0.020 0.000 0.840 176 E CB 0.801 30.499 29.700 -0.003 0.000 1.082 176 E HN 0.550 nan 8.360 nan 0.000 0.395 177 F N 2.845 122.653 119.950 -0.237 0.000 2.458 177 F HA 0.406 4.935 4.527 0.003 0.000 0.336 177 F C -0.008 175.666 175.800 -0.210 0.000 1.114 177 F CA -0.756 57.108 58.000 -0.227 0.000 0.987 177 F CB 1.626 40.473 39.000 -0.256 0.000 1.130 177 F HN 0.226 nan 8.300 nan 0.000 0.458 178 K N 2.506 122.867 120.400 -0.064 0.000 2.426 178 K HA 0.661 4.983 4.320 0.003 0.000 0.254 178 K C -1.060 175.452 176.600 -0.147 0.000 0.936 178 K CA -0.703 55.526 56.287 -0.097 0.000 0.801 178 K CB 2.277 34.720 32.500 -0.095 0.000 1.139 178 K HN 0.475 nan 8.250 nan 0.000 0.424 179 S N 2.295 117.868 115.700 -0.212 0.000 2.513 179 S HA 0.601 5.073 4.470 0.003 0.000 0.299 179 S C -0.681 173.603 174.600 -0.526 0.000 1.087 179 S CA -0.783 57.197 58.200 -0.366 0.000 1.012 179 S CB 0.964 63.877 63.200 -0.479 0.000 1.044 179 S HN 0.385 nan 8.310 nan 0.000 0.485 180 I N 2.273 122.541 120.570 -0.502 0.000 2.465 180 I HA 0.452 4.624 4.170 0.003 0.000 0.291 180 I C -1.450 174.414 176.117 -0.422 0.000 1.014 180 I CA -0.548 60.492 61.300 -0.433 0.000 1.093 180 I CB 1.014 38.900 38.000 -0.189 0.000 1.267 180 I HN 0.494 nan 8.210 nan 0.000 0.431 181 Y N 5.742 126.075 120.300 0.053 0.000 2.328 181 Y HA 0.724 5.275 4.550 0.003 0.000 0.336 181 Y C -0.358 175.713 175.900 0.286 0.000 0.960 181 Y CA -0.957 57.274 58.100 0.218 0.000 1.134 181 Y CB 1.599 40.131 38.460 0.119 0.000 1.166 181 Y HN 0.402 nan 8.280 nan 0.000 0.464 182 M N 3.362 123.256 119.600 0.491 0.000 2.022 182 M HA 0.577 5.059 4.480 0.003 0.000 0.298 182 M C -0.239 176.240 176.300 0.298 0.000 0.909 182 M CA -0.553 54.961 55.300 0.357 0.000 0.914 182 M CB 1.504 34.214 32.600 0.183 0.000 1.486 182 M HN 0.757 nan 8.290 nan 0.000 0.415 183 A N 2.762 125.694 122.820 0.186 0.000 2.540 183 A HA 0.151 4.473 4.320 0.003 0.000 0.239 183 A C 0.807 178.372 177.584 -0.032 0.000 1.061 183 A CA 0.083 52.045 52.037 -0.126 0.000 0.758 183 A CB 0.261 18.954 19.000 -0.511 0.000 0.991 183 A HN 0.921 nan 8.150 nan 0.000 0.502 184 K N 0.641 121.006 120.400 -0.058 0.000 2.555 184 K HA -0.054 4.268 4.320 0.003 0.000 0.193 184 K C 0.343 176.916 176.600 -0.046 0.000 1.032 184 K CA 1.271 57.532 56.287 -0.043 0.000 1.004 184 K CB -0.242 32.224 32.500 -0.056 0.000 0.804 184 K HN 0.805 nan 8.250 nan 0.000 0.496 185 K N -0.479 119.878 120.400 -0.071 0.000 2.533 185 K HA 0.385 4.707 4.320 0.003 0.000 0.272 185 K C -3.229 173.336 176.600 -0.059 0.000 0.985 185 K CA -2.177 54.079 56.287 -0.052 0.000 0.876 185 K CB 1.130 33.599 32.500 -0.051 0.000 1.452 185 K HN -0.374 nan 8.250 nan 0.000 0.439 186 P HA 0.013 nan 4.420 nan 0.000 0.266 186 P C -0.809 176.473 177.300 -0.031 0.000 1.215 186 P CA -0.406 62.689 63.100 -0.008 0.000 0.763 186 P CB 0.701 32.404 31.700 0.006 0.000 0.806 187 V N 0.740 120.636 119.914 -0.029 0.000 3.160 187 V HA 0.541 4.663 4.120 0.003 0.000 0.310 187 V C -0.299 175.834 176.094 0.064 0.000 1.181 187 V CA -1.413 60.861 62.300 -0.044 0.000 1.047 187 V CB 2.204 33.903 31.823 -0.206 0.000 1.068 187 V HN 0.269 nan 8.190 nan 0.000 0.441 188 K N 1.507 121.941 120.400 0.056 0.000 2.350 188 K HA 0.456 4.778 4.320 0.003 0.000 0.279 188 K C -0.850 175.843 176.600 0.155 0.000 1.027 188 K CA -0.383 55.953 56.287 0.082 0.000 0.969 188 K CB 0.547 33.072 32.500 0.042 0.000 0.954 188 K HN 0.719 nan 8.250 nan 0.000 0.474 189 L N 6.523 127.816 121.223 0.116 0.000 2.357 189 L HA 0.389 4.731 4.340 0.003 0.000 0.273 189 L C -1.653 175.234 176.870 0.027 0.000 1.080 189 L CA -1.997 52.880 54.840 0.062 0.000 0.803 189 L CB 1.165 43.223 42.059 -0.002 0.000 1.174 189 L HN 0.716 nan 8.230 nan 0.000 0.443 190 P HA 0.239 nan 4.420 nan 0.000 0.289 190 P C -0.230 177.107 177.300 0.062 0.000 1.299 190 P CA -0.370 62.719 63.100 -0.017 0.000 0.766 190 P CB 0.770 32.385 31.700 -0.142 0.000 1.226 191 G N -1.423 107.442 108.800 0.109 0.000 2.882 191 G HA2 0.230 4.192 3.960 0.003 0.000 0.164 191 G HA3 0.230 4.192 3.960 0.003 0.000 0.164 191 G C -1.189 173.908 174.900 0.328 0.000 1.429 191 G CA -0.406 44.813 45.100 0.198 0.000 1.059 191 G HN 0.481 nan 8.290 nan 0.000 0.581 192 Y N 0.996 121.412 120.300 0.194 0.000 2.336 192 Y HA 0.511 5.063 4.550 0.003 0.000 0.335 192 Y C -0.180 175.852 175.900 0.220 0.000 1.046 192 Y CA -0.259 57.932 58.100 0.153 0.000 1.198 192 Y CB 0.412 38.916 38.460 0.073 0.000 1.182 192 Y HN 0.569 nan 8.280 nan 0.000 0.502 193 Y N 2.599 122.731 120.300 -0.280 0.000 2.914 193 Y HA 0.629 5.181 4.550 0.003 0.000 0.327 193 Y C -2.450 173.123 175.900 -0.545 0.000 1.440 193 Y CA -2.221 55.768 58.100 -0.185 0.000 1.086 193 Y CB 0.848 39.244 38.460 -0.107 0.000 1.544 193 Y HN 0.385 nan 8.280 nan 0.000 0.442 194 Y N -0.177 119.974 120.300 -0.249 0.000 2.576 194 Y HA 0.759 5.311 4.550 0.004 0.000 0.346 194 Y C -1.005 174.748 175.900 -0.245 0.000 1.018 194 Y CA -1.331 56.581 58.100 -0.314 0.000 1.050 194 Y CB 2.577 40.956 38.460 -0.135 0.000 1.280 194 Y HN 0.552 nan 8.280 nan 0.000 0.474 195 V N 2.258 122.110 119.914 -0.104 0.000 2.623 195 V HA 0.335 4.457 4.120 0.003 0.000 0.304 195 V C -1.115 174.929 176.094 -0.083 0.000 1.054 195 V CA -0.935 61.303 62.300 -0.103 0.000 0.882 195 V CB 1.906 33.627 31.823 -0.170 0.000 1.002 195 V HN 0.691 nan 8.190 nan 0.000 0.424 196 D N 2.188 122.544 120.400 -0.073 0.000 2.217 196 D HA 0.766 5.408 4.640 0.003 0.000 0.248 196 D C -0.465 175.782 176.300 -0.088 0.000 1.008 196 D CA -0.013 53.942 54.000 -0.075 0.000 0.914 196 D CB 2.134 42.899 40.800 -0.059 0.000 1.182 196 D HN 0.552 nan 8.370 nan 0.000 0.451 197 S N 0.673 116.317 115.700 -0.094 0.000 2.556 197 S HA 0.507 4.979 4.470 0.003 0.000 0.271 197 S C -0.834 173.729 174.600 -0.061 0.000 1.135 197 S CA -0.925 57.216 58.200 -0.098 0.000 0.858 197 S CB 2.577 65.683 63.200 -0.156 0.000 1.114 197 S HN 0.369 nan 8.310 nan 0.000 0.468 198 K N 2.141 122.523 120.400 -0.030 0.000 2.637 198 K HA 0.518 4.840 4.320 0.003 0.000 0.248 198 K C -1.835 174.795 176.600 0.050 0.000 0.971 198 K CA -0.510 55.795 56.287 0.029 0.000 0.858 198 K CB 1.144 33.689 32.500 0.075 0.000 1.170 198 K HN 0.662 nan 8.250 nan 0.000 0.443 199 L N 4.256 125.522 121.223 0.071 0.000 2.295 199 L HA 0.502 4.843 4.340 0.003 0.000 0.285 199 L C -1.210 175.803 176.870 0.237 0.000 1.035 199 L CA -0.275 54.643 54.840 0.129 0.000 0.806 199 L CB 0.976 43.094 42.059 0.099 0.000 1.214 199 L HN 0.685 nan 8.230 nan 0.000 0.426 200 D N 5.703 126.270 120.400 0.278 0.000 2.457 200 D HA 0.374 5.016 4.640 0.003 0.000 0.240 200 D C -0.562 175.917 176.300 0.299 0.000 1.041 200 D CA -0.354 53.817 54.000 0.285 0.000 0.861 200 D CB 2.755 43.710 40.800 0.258 0.000 1.394 200 D HN 0.272 nan 8.370 nan 0.000 0.473 201 I N 2.199 122.941 120.570 0.287 0.000 2.291 201 I HA 0.032 4.203 4.170 0.003 0.000 0.292 201 I C 1.881 178.114 176.117 0.192 0.000 1.064 201 I CA -0.081 61.382 61.300 0.271 0.000 1.269 201 I CB 0.449 38.638 38.000 0.315 0.000 1.418 201 I HN 0.426 nan 8.210 nan 0.000 0.485 202 T N 1.574 116.216 114.554 0.147 0.000 2.937 202 T HA 0.053 4.405 4.350 0.003 0.000 0.260 202 T C 0.759 175.464 174.700 0.008 0.000 1.051 202 T CA 0.477 62.621 62.100 0.075 0.000 1.141 202 T CB 0.122 69.029 68.868 0.065 0.000 0.879 202 T HN 0.605 nan 8.240 nan 0.000 0.459 203 S N 0.663 116.352 115.700 -0.017 0.000 2.565 203 S HA 0.620 5.092 4.470 0.003 0.000 0.269 203 S C -1.493 173.007 174.600 -0.166 0.000 1.153 203 S CA -1.087 57.026 58.200 -0.144 0.000 0.835 203 S CB 1.763 64.864 63.200 -0.164 0.000 1.122 203 S HN 0.934 nan 8.310 nan 0.000 0.462 204 H N -0.826 118.064 119.070 -0.301 0.000 3.046 204 H HA 0.714 5.272 4.556 0.003 0.000 0.363 204 H C -0.586 174.476 175.328 -0.444 0.000 1.203 204 H CA -0.893 54.861 56.048 -0.490 0.000 1.169 204 H CB 0.302 29.513 29.762 -0.919 0.000 1.851 204 H HN 0.719 nan 8.280 nan 0.000 0.546 205 N N 0.609 119.134 118.700 -0.293 0.000 2.327 205 N HA -0.013 4.729 4.740 0.003 0.000 0.257 205 N C 1.109 176.514 175.510 -0.174 0.000 1.281 205 N CA -0.041 52.874 53.050 -0.224 0.000 0.942 205 N CB 0.555 38.945 38.487 -0.161 0.000 1.199 205 N HN 0.938 nan 8.380 nan 0.000 0.532 206 E N -0.507 119.622 120.200 -0.118 0.000 2.068 206 E HA -0.298 4.054 4.350 0.003 0.000 0.207 206 E C -0.051 176.527 176.600 -0.036 0.000 1.032 206 E CA 2.477 58.840 56.400 -0.062 0.000 0.839 206 E CB -0.466 29.206 29.700 -0.046 0.000 0.758 206 E HN 0.855 nan 8.360 nan 0.000 0.457 207 D N -2.300 118.079 120.400 -0.035 0.000 2.559 207 D HA 0.023 4.665 4.640 0.003 0.000 0.234 207 D C -0.493 175.853 176.300 0.077 0.000 1.226 207 D CA -0.596 53.423 54.000 0.033 0.000 0.830 207 D CB -0.721 40.084 40.800 0.008 0.000 1.028 207 D HN 0.342 nan 8.370 nan 0.000 0.492 208 Y N -0.253 119.967 120.300 -0.134 0.000 4.079 208 Y HA -0.325 4.227 4.550 0.003 0.000 0.223 208 Y C 1.623 177.371 175.900 -0.253 0.000 1.155 208 Y CA 1.077 59.022 58.100 -0.258 0.000 1.805 208 Y CB -2.476 35.812 38.460 -0.287 0.000 1.571 208 Y HN 0.377 nan 8.280 nan 0.000 0.654 209 T N -4.287 110.222 114.554 -0.076 0.000 3.081 209 T HA 0.353 4.705 4.350 0.003 0.000 0.255 209 T C 0.456 175.094 174.700 -0.103 0.000 1.113 209 T CA 0.689 62.757 62.100 -0.054 0.000 1.082 209 T CB 0.396 69.251 68.868 -0.021 0.000 0.939 209 T HN 0.038 nan 8.240 nan 0.000 0.506 210 V N 1.345 121.151 119.914 -0.179 0.000 2.623 210 V HA 0.693 4.815 4.120 0.003 0.000 0.304 210 V C -0.947 174.964 176.094 -0.306 0.000 1.054 210 V CA -0.895 61.283 62.300 -0.203 0.000 0.882 210 V CB 2.103 33.845 31.823 -0.136 0.000 1.002 210 V HN 0.177 nan 8.190 nan 0.000 0.424 211 V N 3.523 123.224 119.914 -0.356 0.000 2.932 211 V HA 0.530 4.652 4.120 0.003 0.000 0.307 211 V C -0.817 175.157 176.094 -0.200 0.000 1.147 211 V CA -0.705 61.350 62.300 -0.408 0.000 0.951 211 V CB 2.493 33.730 31.823 -0.976 0.000 1.031 211 V HN 0.927 nan 8.190 nan 0.000 0.426 212 E N 2.690 122.835 120.200 -0.092 0.000 2.210 212 E HA 0.589 4.941 4.350 0.003 0.000 0.266 212 E C -1.228 175.439 176.600 0.112 0.000 0.883 212 E CA -0.664 55.741 56.400 0.009 0.000 0.761 212 E CB 2.755 32.451 29.700 -0.008 0.000 1.156 212 E HN 0.623 nan 8.360 nan 0.000 0.412 213 Q N 1.512 121.419 119.800 0.179 0.000 2.351 213 Q HA 0.471 4.813 4.340 0.003 0.000 0.273 213 Q C -1.483 174.683 176.000 0.276 0.000 1.077 213 Q CA -0.953 55.007 55.803 0.262 0.000 0.843 213 Q CB 2.424 31.362 28.738 0.334 0.000 1.367 213 Q HN 0.506 nan 8.270 nan 0.000 0.449 214 Y N 0.375 120.758 120.300 0.138 0.000 2.421 214 Y HA 0.362 4.914 4.550 0.004 0.000 0.339 214 Y C -1.446 174.515 175.900 0.100 0.000 0.996 214 Y CA -0.554 57.607 58.100 0.102 0.000 1.046 214 Y CB 1.794 40.303 38.460 0.082 0.000 1.226 214 Y HN 0.639 nan 8.280 nan 0.000 0.445 215 E N 6.327 126.194 120.200 -0.555 0.000 2.246 215 E HA 0.368 4.720 4.350 0.003 0.000 0.266 215 E C -1.480 174.767 176.600 -0.588 0.000 0.880 215 E CA -1.017 55.136 56.400 -0.412 0.000 0.762 215 E CB 1.393 30.984 29.700 -0.182 0.000 1.180 215 E HN 0.770 nan 8.360 nan 0.000 0.416 216 R N 2.487 122.793 120.500 -0.325 0.000 2.407 216 R HA 0.451 4.793 4.340 0.003 0.000 0.303 216 R C -1.318 174.928 176.300 -0.090 0.000 0.981 216 R CA -0.110 55.897 56.100 -0.156 0.000 0.905 216 R CB 1.746 32.057 30.300 0.018 0.000 1.099 216 R HN 0.537 nan 8.270 nan 0.000 0.459 217 T N 2.302 116.818 114.554 -0.063 0.000 3.193 217 T HA 0.306 4.658 4.350 0.003 0.000 0.332 217 T C -1.731 172.945 174.700 -0.040 0.000 1.208 217 T CA -0.716 61.347 62.100 -0.061 0.000 1.080 217 T CB 1.262 70.077 68.868 -0.087 0.000 1.180 217 T HN 0.716 nan 8.240 nan 0.000 0.469 218 E N 2.325 122.492 120.200 -0.054 0.000 2.275 218 E HA 0.635 4.987 4.350 0.003 0.000 0.270 218 E C -0.605 175.931 176.600 -0.106 0.000 0.882 218 E CA -1.193 55.171 56.400 -0.061 0.000 0.758 218 E CB 2.247 31.929 29.700 -0.030 0.000 1.195 218 E HN 0.864 nan 8.360 nan 0.000 0.419 219 A N 3.323 126.017 122.820 -0.210 0.000 2.322 219 A HA 0.715 5.037 4.320 0.003 0.000 0.269 219 A C -0.007 177.492 177.584 -0.141 0.000 1.094 219 A CA -0.222 51.671 52.037 -0.240 0.000 0.807 219 A CB 0.372 18.933 19.000 -0.732 0.000 1.047 219 A HN 0.780 nan 8.150 nan 0.000 0.487 220 R N 1.018 121.505 120.500 -0.022 0.000 2.728 220 R HA 0.396 4.738 4.340 0.003 0.000 0.274 220 R C -1.259 175.082 176.300 0.067 0.000 1.032 220 R CA -0.966 55.120 56.100 -0.024 0.000 0.866 220 R CB 0.515 30.823 30.300 0.014 0.000 1.263 220 R HN 0.717 nan 8.270 nan 0.000 0.475 221 H N 0.461 119.633 119.070 0.171 0.000 2.660 221 H HA 0.063 4.621 4.556 0.003 0.000 0.374 221 H C -0.245 175.215 175.328 0.220 0.000 1.291 221 H CA 0.198 56.391 56.048 0.242 0.000 1.437 221 H CB 0.547 30.415 29.762 0.177 0.000 1.509 221 H HN 0.595 nan 8.280 nan 0.000 0.614 222 H N 0.561 119.822 119.070 0.319 0.000 2.871 222 H HA -0.022 4.536 4.556 0.003 0.000 0.355 222 H C 1.175 176.512 175.328 0.014 0.000 1.092 222 H CA -0.142 55.931 56.048 0.043 0.000 1.420 222 H CB 0.492 30.310 29.762 0.093 0.000 1.400 222 H HN 0.424 nan 8.280 nan 0.000 0.604 223 L N 3.884 124.845 121.223 -0.437 0.000 2.265 223 L HA -0.156 4.186 4.340 0.003 0.000 0.215 223 L C 1.377 178.370 176.870 0.206 0.000 1.117 223 L CA 0.996 55.732 54.840 -0.173 0.000 0.782 223 L CB -0.275 41.587 42.059 -0.327 0.000 0.914 223 L HN 0.723 nan 8.230 nan 0.000 0.441 224 F N -1.220 118.861 119.950 0.219 0.000 2.765 224 F HA 0.069 4.598 4.527 0.003 0.000 0.302 224 F C 1.029 176.932 175.800 0.172 0.000 1.111 224 F CA -1.071 57.061 58.000 0.219 0.000 1.359 224 F CB 0.373 39.525 39.000 0.254 0.000 1.097 224 F HN 0.001 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.437 121.223 0.356 0.000 2.949 225 L HA 0.000 4.342 4.340 0.003 0.000 0.249 225 L CA 0.000 54.948 54.840 0.180 0.000 0.813 225 L CB 0.000 42.148 42.059 0.149 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502