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 2inf_1_D DATA FIRST_RESID 6 DATA SEQUENCE TFNETFLKAA RGEKADHTPV WYMRQAGRSQ PEYRKLKEKY GLFEITHQPE DATA SEQUENCE LCAYVTRLPV EQYGVDAAIL YKDIMTPLPS IGVDVEIKNG IGPVIDQPIR DATA SEQUENCE SLADIEKLGQ IDPEQDVPYV LETIKLLVNE QLNVPLIGFS GAPFTLASYM DATA SEQUENCE TEGGPSKNYN KTKAFMYSMP DAWNLLMSKL ADMIIVYVKA QIKAGAKAIQ DATA SEQUENCE IFDSWVGALN QADYRTYIKP VMNRIFSELA KENVPLIMFG VGASHLAGDW DATA SEQUENCE HDLPLDVVGL DWRLGIDEAR SKGITKTVQG NLDPSILLAP WEVIEQKTKE DATA SEQUENCE ILDQGMESDG FIFNLGHGVF PDVSPEVLKK LTAFVHEYSQ NKKM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.765 174.700 0.108 0.000 1.109 6 T CA 0.000 62.149 62.100 0.082 0.000 1.349 6 T CB 0.000 68.902 68.868 0.057 0.000 0.612 7 F N 3.866 123.821 119.950 0.009 0.000 2.571 7 F HA 0.205 4.733 4.527 0.002 0.000 0.384 7 F C 0.981 176.791 175.800 0.018 0.000 1.058 7 F CA -0.120 57.887 58.000 0.011 0.000 1.200 7 F CB 0.254 39.259 39.000 0.007 0.000 1.077 7 F HN 0.623 nan 8.300 nan 0.000 0.558 8 N N 5.273 123.723 118.700 -0.416 0.000 2.416 8 N HA -0.038 4.703 4.740 0.002 0.000 0.265 8 N C 0.593 175.952 175.510 -0.252 0.000 1.195 8 N CA -0.246 52.649 53.050 -0.258 0.000 0.943 8 N CB 0.476 38.833 38.487 -0.218 0.000 1.115 8 N HN 0.667 nan 8.380 nan 0.000 0.481 9 E N 2.068 122.261 120.200 -0.012 0.000 2.447 9 E HA -0.037 4.314 4.350 0.002 0.000 0.195 9 E C 1.247 177.871 176.600 0.040 0.000 1.028 9 E CA 0.365 56.821 56.400 0.093 0.000 0.876 9 E CB 0.216 29.994 29.700 0.130 0.000 0.885 9 E HN 0.682 nan 8.360 nan 0.000 0.500 10 T N 1.296 115.833 114.554 -0.029 0.000 2.653 10 T HA -0.225 4.126 4.350 0.002 0.000 0.268 10 T C 1.586 176.278 174.700 -0.014 0.000 1.035 10 T CA 1.547 63.583 62.100 -0.108 0.000 1.154 10 T CB -0.475 68.216 68.868 -0.296 0.000 0.862 10 T HN 0.241 nan 8.240 nan 0.000 0.441 11 F N 1.507 121.426 119.950 -0.051 0.000 2.134 11 F HA -0.008 4.520 4.527 0.001 0.000 0.299 11 F C 1.952 177.751 175.800 -0.001 0.000 1.097 11 F CA 1.135 59.128 58.000 -0.011 0.000 1.264 11 F CB -0.411 38.581 39.000 -0.014 0.000 1.001 11 F HN 0.058 nan 8.300 nan 0.000 0.479 12 L N -0.023 121.186 121.223 -0.022 0.000 2.109 12 L HA -0.172 4.169 4.340 0.002 0.000 0.207 12 L C 2.430 179.222 176.870 -0.129 0.000 1.086 12 L CA 1.241 56.022 54.840 -0.098 0.000 0.760 12 L CB -0.650 41.463 42.059 0.090 0.000 0.910 12 L HN 0.091 nan 8.230 nan 0.000 0.437 13 K N 0.293 120.643 120.400 -0.082 0.000 2.002 13 K HA -0.166 4.155 4.320 0.002 0.000 0.209 13 K C 2.275 178.813 176.600 -0.103 0.000 1.048 13 K CA 1.508 57.751 56.287 -0.074 0.000 0.930 13 K CB -0.316 32.149 32.500 -0.058 0.000 0.714 13 K HN 0.258 nan 8.250 nan 0.000 0.438 14 A N 1.521 124.257 122.820 -0.140 0.000 1.908 14 A HA -0.174 4.147 4.320 0.002 0.000 0.218 14 A C 2.373 179.865 177.584 -0.154 0.000 1.181 14 A CA 2.046 54.007 52.037 -0.127 0.000 0.627 14 A CB -0.824 18.094 19.000 -0.136 0.000 0.818 14 A HN 0.371 nan 8.150 nan 0.000 0.445 15 A N -0.699 121.944 122.820 -0.295 0.000 2.019 15 A HA -0.125 4.196 4.320 0.002 0.000 0.219 15 A C 2.158 179.660 177.584 -0.137 0.000 1.164 15 A CA 1.414 53.290 52.037 -0.269 0.000 0.644 15 A CB -0.372 18.355 19.000 -0.455 0.000 0.805 15 A HN 0.529 nan 8.150 nan 0.000 0.449 16 R N -1.394 119.038 120.500 -0.114 0.000 2.310 16 R HA 0.177 4.518 4.340 0.002 0.000 0.202 16 R C 1.087 177.364 176.300 -0.039 0.000 0.933 16 R CA 0.483 56.545 56.100 -0.063 0.000 1.054 16 R CB -0.098 30.170 30.300 -0.052 0.000 0.985 16 R HN 0.650 nan 8.270 nan 0.000 0.489 17 G N 1.959 110.737 108.800 -0.036 0.000 2.221 17 G HA2 -0.294 3.667 3.960 0.002 0.000 0.265 17 G HA3 -0.294 3.667 3.960 0.002 0.000 0.265 17 G C -0.399 174.498 174.900 -0.006 0.000 1.041 17 G CA 0.272 45.368 45.100 -0.007 0.000 0.807 17 G HN 0.399 nan 8.290 nan 0.000 0.502 18 E N -0.199 119.989 120.200 -0.019 0.000 2.222 18 E HA 0.482 4.833 4.350 0.002 0.000 0.267 18 E C 0.187 176.777 176.600 -0.016 0.000 0.963 18 E CA -1.173 55.217 56.400 -0.016 0.000 0.837 18 E CB 1.046 30.733 29.700 -0.021 0.000 1.183 18 E HN -0.047 nan 8.360 nan 0.000 0.403 19 K N 1.232 121.626 120.400 -0.011 0.000 2.466 19 K HA 0.133 4.454 4.320 0.002 0.000 0.278 19 K C -0.609 175.972 176.600 -0.031 0.000 1.048 19 K CA 0.238 56.518 56.287 -0.013 0.000 1.088 19 K CB 0.429 32.924 32.500 -0.009 0.000 0.884 19 K HN 0.557 nan 8.250 nan 0.000 0.478 20 A N 2.854 125.648 122.820 -0.045 0.000 2.423 20 A HA 0.358 4.679 4.320 0.002 0.000 0.304 20 A C 0.104 177.643 177.584 -0.075 0.000 1.104 20 A CA -0.720 51.263 52.037 -0.089 0.000 0.757 20 A CB 0.881 19.785 19.000 -0.160 0.000 1.313 20 A HN 0.586 nan 8.150 nan 0.000 0.423 21 D N 0.598 120.947 120.400 -0.085 0.000 2.348 21 D HA 0.055 4.696 4.640 0.002 0.000 0.216 21 D C 0.544 176.874 176.300 0.051 0.000 0.970 21 D CA 1.670 55.662 54.000 -0.013 0.000 0.889 21 D CB -0.049 40.763 40.800 0.020 0.000 0.912 21 D HN 0.702 nan 8.370 nan 0.000 0.524 22 H N -3.105 115.963 119.070 -0.004 0.000 2.981 22 H HA 0.330 4.887 4.556 0.002 0.000 0.327 22 H C -1.051 174.303 175.328 0.042 0.000 1.342 22 H CA -0.706 55.351 56.048 0.015 0.000 1.123 22 H CB 0.586 30.347 29.762 -0.002 0.000 1.851 22 H HN -0.363 nan 8.280 nan 0.000 0.531 23 T N 4.652 119.352 114.554 0.244 0.000 2.794 23 T HA 0.231 4.582 4.350 0.002 0.000 0.296 23 T C -2.311 172.559 174.700 0.284 0.000 0.949 23 T CA -0.912 61.265 62.100 0.128 0.000 1.101 23 T CB 0.886 69.787 68.868 0.056 0.000 0.905 23 T HN 0.365 nan 8.240 nan 0.000 0.516 24 P HA 0.367 nan 4.420 nan 0.000 0.275 24 P C -1.130 176.309 177.300 0.231 0.000 1.228 24 P CA -0.414 62.858 63.100 0.286 0.000 0.786 24 P CB 0.834 32.688 31.700 0.257 0.000 0.927 25 V N 2.721 122.791 119.914 0.261 0.000 2.760 25 V HA 0.649 4.770 4.120 0.002 0.000 0.309 25 V C -0.288 175.840 176.094 0.056 0.000 1.077 25 V CA -0.462 61.888 62.300 0.082 0.000 0.910 25 V CB 2.150 33.937 31.823 -0.060 0.000 1.008 25 V HN 0.797 nan 8.190 nan 0.000 0.424 26 W N 3.234 124.323 121.300 -0.351 0.000 3.042 26 W HA 0.790 5.451 4.660 0.001 0.000 0.342 26 W C -2.708 173.430 176.519 -0.634 0.000 1.240 26 W CA -1.319 55.740 57.345 -0.476 0.000 1.166 26 W CB 1.352 30.655 29.460 -0.262 0.000 1.469 26 W HN 0.537 nan 8.180 nan 0.000 0.579 27 Y N 1.443 121.728 120.300 -0.026 0.000 2.425 27 Y HA 0.444 4.995 4.550 0.001 0.000 0.344 27 Y C 0.773 176.549 175.900 -0.206 0.000 0.969 27 Y CA -1.453 56.472 58.100 -0.292 0.000 1.052 27 Y CB 2.217 40.605 38.460 -0.119 0.000 1.215 27 Y HN 0.041 nan 8.280 nan 0.000 0.451 28 M N 3.614 123.036 119.600 -0.297 0.000 2.252 28 M HA 0.132 4.613 4.480 0.002 0.000 0.348 28 M C 0.466 176.803 176.300 0.062 0.000 1.334 28 M CA 0.682 55.964 55.300 -0.029 0.000 1.071 28 M CB 0.220 32.758 32.600 -0.104 0.000 1.763 28 M HN 0.762 nan 8.290 nan 0.000 0.452 29 R N 0.713 121.276 120.500 0.106 0.000 3.770 29 R HA -0.258 4.083 4.340 0.002 0.000 0.305 29 R C 1.225 177.568 176.300 0.071 0.000 1.184 29 R CA 1.078 57.209 56.100 0.051 0.000 0.823 29 R CB -1.952 28.338 30.300 -0.016 0.000 1.285 29 R HN 0.912 nan 8.270 nan 0.000 0.499 30 Q N -0.339 119.575 119.800 0.190 0.000 2.181 30 Q HA -0.045 4.296 4.340 0.002 0.000 0.205 30 Q C 0.683 176.763 176.000 0.132 0.000 0.980 30 Q CA 1.704 57.659 55.803 0.254 0.000 0.862 30 Q CB 0.143 29.142 28.738 0.434 0.000 0.905 30 Q HN 0.431 nan 8.270 nan 0.000 0.429 31 A N 0.472 123.322 122.820 0.050 0.000 2.260 31 A HA 0.697 5.018 4.320 0.002 0.000 0.314 31 A C 0.153 177.563 177.584 -0.289 0.000 1.257 31 A CA 0.208 52.185 52.037 -0.100 0.000 0.871 31 A CB 1.130 20.084 19.000 -0.076 0.000 1.166 31 A HN 0.504 nan 8.150 nan 0.000 0.522 32 G N 1.202 109.635 108.800 -0.612 0.000 2.351 32 G HA2 0.208 4.169 3.960 0.002 0.000 0.279 32 G HA3 0.208 4.169 3.960 0.002 0.000 0.279 32 G C 0.094 174.501 174.900 -0.821 0.000 1.297 32 G CA -0.574 43.842 45.100 -1.140 0.000 0.886 32 G HN 0.560 nan 8.290 nan 0.000 0.493 33 R N 0.261 120.480 120.500 -0.468 0.000 2.293 33 R HA 0.000 4.341 4.340 0.002 0.000 0.219 33 R C 2.730 179.019 176.300 -0.017 0.000 1.091 33 R CA 1.680 57.748 56.100 -0.053 0.000 1.004 33 R CB -0.133 30.198 30.300 0.052 0.000 0.865 33 R HN 0.491 nan 8.270 nan 0.000 0.469 34 S N 0.141 115.789 115.700 -0.086 0.000 2.423 34 S HA -0.123 4.348 4.470 0.002 0.000 0.231 34 S C 0.712 175.307 174.600 -0.010 0.000 1.014 34 S CA 0.468 58.627 58.200 -0.068 0.000 0.965 34 S CB 0.022 63.149 63.200 -0.121 0.000 0.785 34 S HN 0.282 nan 8.310 nan 0.000 0.495 35 Q N 2.211 122.016 119.800 0.008 0.000 2.274 35 Q HA 0.300 4.641 4.340 0.002 0.000 0.256 35 Q C -1.859 174.199 176.000 0.097 0.000 0.927 35 Q CA -2.486 53.347 55.803 0.050 0.000 0.939 35 Q CB 1.316 30.068 28.738 0.024 0.000 1.201 35 Q HN 0.219 nan 8.270 nan 0.000 0.426 36 P HA -0.182 nan 4.420 nan 0.000 0.218 36 P C 0.218 177.573 177.300 0.092 0.000 1.149 36 P CA 1.195 64.343 63.100 0.079 0.000 0.817 36 P CB 0.483 32.216 31.700 0.054 0.000 0.785 37 E N -0.755 119.501 120.200 0.093 0.000 2.085 37 E HA -0.208 4.143 4.350 0.002 0.000 0.194 37 E C 2.129 178.809 176.600 0.134 0.000 0.994 37 E CA 1.150 57.622 56.400 0.120 0.000 0.801 37 E CB -1.254 28.517 29.700 0.118 0.000 0.743 37 E HN 0.358 nan 8.360 nan 0.000 0.453 38 Y N 1.244 121.540 120.300 -0.006 0.000 2.163 38 Y HA -0.166 4.385 4.550 0.002 0.000 0.288 38 Y C 2.085 177.998 175.900 0.022 0.000 1.136 38 Y CA 1.594 59.678 58.100 -0.026 0.000 1.147 38 Y CB 0.103 38.511 38.460 -0.088 0.000 0.987 38 Y HN -0.138 nan 8.280 nan 0.000 0.509 39 R N 0.393 121.016 120.500 0.206 0.000 2.083 39 R HA -0.177 4.164 4.340 0.002 0.000 0.237 39 R C 2.228 178.538 176.300 0.017 0.000 1.137 39 R CA 2.092 58.265 56.100 0.122 0.000 0.951 39 R CB -0.283 30.097 30.300 0.133 0.000 0.851 39 R HN 0.348 nan 8.270 nan 0.000 0.434 40 K N 0.367 120.784 120.400 0.029 0.000 2.057 40 K HA -0.130 4.191 4.320 0.002 0.000 0.206 40 K C 2.082 178.679 176.600 -0.006 0.000 1.050 40 K CA 0.904 57.198 56.287 0.012 0.000 0.935 40 K CB -0.216 32.302 32.500 0.030 0.000 0.715 40 K HN 0.013 nan 8.250 nan 0.000 0.439 41 L N 2.006 123.234 121.223 0.009 0.000 2.046 41 L HA -0.186 4.155 4.340 0.002 0.000 0.208 41 L C 2.296 179.174 176.870 0.013 0.000 1.077 41 L CA 1.760 56.640 54.840 0.067 0.000 0.747 41 L CB -0.255 41.856 42.059 0.086 0.000 0.896 41 L HN 0.038 nan 8.230 nan 0.000 0.432 42 K N -0.441 119.866 120.400 -0.156 0.000 2.057 42 K HA -0.241 4.080 4.320 0.002 0.000 0.207 42 K C 1.928 178.508 176.600 -0.033 0.000 1.049 42 K CA 1.703 57.909 56.287 -0.136 0.000 0.931 42 K CB -0.035 32.326 32.500 -0.232 0.000 0.714 42 K HN 0.586 nan 8.250 nan 0.000 0.440 43 E N 0.589 120.767 120.200 -0.037 0.000 2.150 43 E HA -0.195 4.156 4.350 0.002 0.000 0.193 43 E C 1.847 178.399 176.600 -0.080 0.000 0.985 43 E CA 1.255 57.635 56.400 -0.034 0.000 0.814 43 E CB -0.121 29.564 29.700 -0.025 0.000 0.752 43 E HN 0.197 nan 8.360 nan 0.000 0.466 44 K N -0.652 119.665 120.400 -0.139 0.000 2.062 44 K HA -0.075 4.246 4.320 0.002 0.000 0.205 44 K C 1.148 177.473 176.600 -0.458 0.000 1.051 44 K CA 1.330 57.412 56.287 -0.342 0.000 0.941 44 K CB -0.028 32.178 32.500 -0.490 0.000 0.719 44 K HN 0.271 nan 8.250 nan 0.000 0.440 45 Y N -0.877 119.414 120.300 -0.015 0.000 2.535 45 Y HA 0.249 4.800 4.550 0.002 0.000 0.264 45 Y C 0.787 176.703 175.900 0.026 0.000 1.087 45 Y CA 0.157 58.260 58.100 0.005 0.000 1.285 45 Y CB 1.317 39.780 38.460 0.005 0.000 1.200 45 Y HN 0.225 nan 8.280 nan 0.000 0.514 46 G N 0.491 109.375 108.800 0.140 0.000 2.730 46 G HA2 -0.241 3.720 3.960 0.002 0.000 0.686 46 G HA3 -0.241 3.720 3.960 0.002 0.000 0.686 46 G C -0.016 174.977 174.900 0.154 0.000 1.343 46 G CA -0.280 44.893 45.100 0.121 0.000 0.826 46 G HN 0.176 nan 8.290 nan 0.000 0.582 47 L N 0.623 121.941 121.223 0.158 0.000 2.046 47 L HA 0.149 4.490 4.340 0.002 0.000 0.208 47 L C 2.488 179.494 176.870 0.227 0.000 1.077 47 L CA 3.046 58.002 54.840 0.193 0.000 0.747 47 L CB -0.757 41.417 42.059 0.192 0.000 0.896 47 L HN 0.747 nan 8.230 nan 0.000 0.432 48 F N 0.171 120.170 119.950 0.081 0.000 2.084 48 F HA -0.185 4.343 4.527 0.002 0.000 0.296 48 F C 2.455 178.297 175.800 0.070 0.000 1.111 48 F CA 1.766 59.786 58.000 0.033 0.000 1.224 48 F CB -0.143 38.787 39.000 -0.117 0.000 0.991 48 F HN 0.107 nan 8.300 nan 0.000 0.471 49 E N 0.320 120.661 120.200 0.235 0.000 2.110 49 E HA -0.234 4.117 4.350 0.002 0.000 0.193 49 E C 2.461 179.093 176.600 0.053 0.000 0.988 49 E CA 1.333 57.812 56.400 0.131 0.000 0.804 49 E CB -0.563 29.244 29.700 0.179 0.000 0.745 49 E HN 0.506 nan 8.360 nan 0.000 0.458 50 I N 1.436 122.069 120.570 0.106 0.000 2.830 50 I HA -0.153 4.018 4.170 0.002 0.000 0.263 50 I C 1.582 177.836 176.117 0.229 0.000 1.230 50 I CA 1.347 62.715 61.300 0.114 0.000 1.480 50 I CB 0.069 38.125 38.000 0.094 0.000 1.095 50 I HN 0.105 nan 8.210 nan 0.000 0.455 51 T N -5.071 109.584 114.554 0.169 0.000 3.084 51 T HA 0.182 4.533 4.350 0.002 0.000 0.270 51 T C 1.143 175.760 174.700 -0.138 0.000 1.008 51 T CA -0.199 61.968 62.100 0.111 0.000 0.900 51 T CB -0.028 68.880 68.868 0.067 0.000 1.084 51 T HN 0.325 nan 8.240 nan 0.000 0.538 52 H N -0.484 118.412 119.070 -0.290 0.000 3.436 52 H HA 0.264 4.821 4.556 0.002 0.000 0.244 52 H C 0.234 175.410 175.328 -0.252 0.000 1.009 52 H CA -0.166 55.536 56.048 -0.576 0.000 1.129 52 H CB 0.925 30.000 29.762 -1.145 0.000 1.473 52 H HN 0.315 nan 8.280 nan 0.000 0.510 53 Q N 3.088 122.873 119.800 -0.025 0.000 2.349 53 Q HA 0.179 4.520 4.340 0.002 0.000 0.254 53 Q C -2.144 173.868 176.000 0.020 0.000 0.980 53 Q CA -2.081 53.718 55.803 -0.006 0.000 0.924 53 Q CB 1.639 30.351 28.738 -0.043 0.000 1.209 53 Q HN -0.006 nan 8.270 nan 0.000 0.445 54 P HA -0.196 nan 4.420 nan 0.000 0.216 54 P C 0.381 177.702 177.300 0.035 0.000 1.150 54 P CA 1.243 64.376 63.100 0.055 0.000 0.843 54 P CB 0.369 32.099 31.700 0.050 0.000 0.787 55 E N -0.751 119.453 120.200 0.006 0.000 2.150 55 E HA -0.095 4.256 4.350 0.002 0.000 0.193 55 E C 2.059 178.664 176.600 0.008 0.000 0.985 55 E CA 0.934 57.332 56.400 -0.004 0.000 0.814 55 E CB -0.552 29.124 29.700 -0.040 0.000 0.752 55 E HN 0.345 nan 8.360 nan 0.000 0.466 56 L N -0.191 121.020 121.223 -0.020 0.000 2.068 56 L HA -0.107 4.234 4.340 0.002 0.000 0.204 56 L C 2.678 179.602 176.870 0.090 0.000 1.076 56 L CA 0.713 55.549 54.840 -0.006 0.000 0.753 56 L CB -0.442 41.538 42.059 -0.133 0.000 0.910 56 L HN 0.137 nan 8.230 nan 0.000 0.439 57 C N 0.180 119.543 119.300 0.105 0.000 2.422 57 C HA -0.079 4.382 4.460 0.002 0.000 0.279 57 C C 3.131 178.201 174.990 0.133 0.000 1.305 57 C CA 0.544 59.668 59.018 0.177 0.000 1.757 57 C CB -1.185 26.681 27.740 0.211 0.000 1.962 57 C HN 0.586 nan 8.230 nan 0.000 0.499 58 A N -0.224 122.657 122.820 0.103 0.000 1.898 58 A HA -0.194 4.127 4.320 0.002 0.000 0.216 58 A C 2.003 179.644 177.584 0.096 0.000 1.181 58 A CA 1.705 53.792 52.037 0.083 0.000 0.620 58 A CB -0.913 18.128 19.000 0.068 0.000 0.819 58 A HN 0.640 nan 8.150 nan 0.000 0.442 59 Y N 0.814 121.107 120.300 -0.012 0.000 2.145 59 Y HA -0.175 4.376 4.550 0.002 0.000 0.286 59 Y C 2.302 178.186 175.900 -0.026 0.000 1.145 59 Y CA 1.830 59.916 58.100 -0.024 0.000 1.148 59 Y CB -0.640 37.797 38.460 -0.038 0.000 0.981 59 Y HN 0.048 nan 8.280 nan 0.000 0.507 60 V N -0.010 119.797 119.914 -0.177 0.000 2.287 60 V HA -0.378 3.743 4.120 0.002 0.000 0.248 60 V C 2.319 178.296 176.094 -0.196 0.000 1.053 60 V CA 2.611 64.742 62.300 -0.282 0.000 1.027 60 V CB -1.300 30.351 31.823 -0.286 0.000 0.646 60 V HN 0.519 nan 8.190 nan 0.000 0.447 61 T N 0.756 115.280 114.554 -0.050 0.000 2.720 61 T HA -0.229 4.122 4.350 0.002 0.000 0.268 61 T C 1.881 176.550 174.700 -0.053 0.000 1.037 61 T CA 2.004 64.108 62.100 0.007 0.000 1.144 61 T CB -0.301 68.605 68.868 0.064 0.000 0.864 61 T HN 0.710 nan 8.240 nan 0.000 0.444 62 R N 0.809 121.261 120.500 -0.080 0.000 2.200 62 R HA 0.254 4.595 4.340 0.002 0.000 0.208 62 R C 2.353 178.570 176.300 -0.138 0.000 1.033 62 R CA 0.346 56.400 56.100 -0.078 0.000 1.000 62 R CB -0.647 29.637 30.300 -0.026 0.000 0.906 62 R HN 0.263 nan 8.270 nan 0.000 0.462 63 L N 1.567 122.640 121.223 -0.251 0.000 1.990 63 L HA -0.096 4.245 4.340 0.002 0.000 0.213 63 L C -0.478 176.200 176.870 -0.321 0.000 1.072 63 L CA 1.998 56.651 54.840 -0.311 0.000 0.755 63 L CB -1.112 40.661 42.059 -0.476 0.000 0.889 63 L HN 0.213 nan 8.230 nan 0.000 0.432 64 P HA -0.150 nan 4.420 nan 0.000 0.216 64 P C 1.918 179.077 177.300 -0.234 0.000 1.153 64 P CA 1.428 64.273 63.100 -0.425 0.000 0.858 64 P CB -0.115 31.546 31.700 -0.066 0.000 0.789 65 V N 1.064 120.922 119.914 -0.093 0.000 2.287 65 V HA -0.255 3.866 4.120 0.002 0.000 0.248 65 V C 2.520 178.590 176.094 -0.041 0.000 1.053 65 V CA 2.105 64.387 62.300 -0.030 0.000 1.027 65 V CB -1.441 30.359 31.823 -0.040 0.000 0.646 65 V HN 0.186 nan 8.190 nan 0.000 0.447 66 E N -0.378 119.773 120.200 -0.082 0.000 2.106 66 E HA -0.238 4.113 4.350 0.002 0.000 0.192 66 E C 2.295 178.856 176.600 -0.065 0.000 0.984 66 E CA 1.268 57.633 56.400 -0.058 0.000 0.806 66 E CB -0.130 29.538 29.700 -0.053 0.000 0.750 66 E HN 0.685 nan 8.360 nan 0.000 0.458 67 Q N -0.706 118.991 119.800 -0.171 0.000 2.204 67 Q HA -0.010 4.331 4.340 0.002 0.000 0.198 67 Q C 1.489 177.498 176.000 0.015 0.000 0.946 67 Q CA 0.854 56.554 55.803 -0.172 0.000 0.859 67 Q CB 0.261 28.756 28.738 -0.405 0.000 0.946 67 Q HN 0.454 nan 8.270 nan 0.000 0.474 68 Y N -1.214 119.120 120.300 0.057 0.000 2.507 68 Y HA 0.229 4.779 4.550 0.002 0.000 0.263 68 Y C 1.365 177.324 175.900 0.100 0.000 1.093 68 Y CA -0.113 58.040 58.100 0.089 0.000 1.285 68 Y CB 0.889 39.440 38.460 0.152 0.000 1.115 68 Y HN 0.184 nan 8.280 nan 0.000 0.533 69 G N 1.831 110.760 108.800 0.215 0.000 2.198 69 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 69 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 69 G C 0.176 175.230 174.900 0.257 0.000 1.042 69 G CA 0.155 45.366 45.100 0.185 0.000 0.791 69 G HN 0.288 nan 8.290 nan 0.000 0.502 70 V N -3.091 116.966 119.914 0.238 0.000 3.287 70 V HA 0.470 4.591 4.120 0.002 0.000 0.306 70 V C 1.168 177.354 176.094 0.153 0.000 1.103 70 V CA 0.884 63.307 62.300 0.204 0.000 1.159 70 V CB 0.795 32.725 31.823 0.178 0.000 1.036 70 V HN 0.149 nan 8.190 nan 0.000 0.487 71 D N 1.064 121.563 120.400 0.165 0.000 2.350 71 D HA 0.515 5.156 4.640 0.002 0.000 0.213 71 D C 0.456 176.710 176.300 -0.078 0.000 1.031 71 D CA 1.165 55.234 54.000 0.115 0.000 0.861 71 D CB 0.431 41.396 40.800 0.274 0.000 0.926 71 D HN 1.038 nan 8.370 nan 0.000 0.520 72 A N 0.241 122.947 122.820 -0.191 0.000 2.549 72 A HA 0.783 5.104 4.320 0.002 0.000 0.297 72 A C -1.332 176.026 177.584 -0.376 0.000 1.061 72 A CA -0.758 50.973 52.037 -0.510 0.000 0.690 72 A CB 1.461 19.702 19.000 -1.265 0.000 1.287 72 A HN 0.055 nan 8.150 nan 0.000 0.402 73 A N 0.929 123.527 122.820 -0.369 0.000 2.305 73 A HA 0.725 5.046 4.320 0.002 0.000 0.322 73 A C -0.620 176.755 177.584 -0.348 0.000 1.187 73 A CA -0.360 51.532 52.037 -0.241 0.000 0.825 73 A CB 0.511 19.432 19.000 -0.131 0.000 1.164 73 A HN 1.640 nan 8.150 nan 0.000 0.498 74 I N 2.330 122.759 120.570 -0.235 0.000 2.377 74 I HA 0.453 4.624 4.170 0.002 0.000 0.293 74 I C -0.519 175.632 176.117 0.058 0.000 0.987 74 I CA -0.960 60.235 61.300 -0.174 0.000 1.185 74 I CB 1.388 39.308 38.000 -0.132 0.000 1.341 74 I HN 0.597 nan 8.210 nan 0.000 0.455 75 L N 8.745 130.047 121.223 0.132 0.000 2.534 75 L HA 0.108 4.449 4.340 0.002 0.000 0.271 75 L C -1.036 176.030 176.870 0.327 0.000 1.178 75 L CA 0.482 55.429 54.840 0.179 0.000 0.907 75 L CB -0.156 41.958 42.059 0.092 0.000 1.164 75 L HN 0.614 nan 8.230 nan 0.000 0.482 76 Y N 7.160 127.551 120.300 0.152 0.000 2.480 76 Y HA 0.443 4.994 4.550 0.002 0.000 0.341 76 Y C 0.039 176.046 175.900 0.179 0.000 1.031 76 Y CA 0.023 58.230 58.100 0.178 0.000 1.295 76 Y CB -0.003 38.536 38.460 0.132 0.000 1.162 76 Y HN 0.725 nan 8.280 nan 0.000 0.523 77 K N 2.953 123.146 120.400 -0.346 0.000 2.736 77 K HA 0.265 4.586 4.320 0.002 0.000 0.290 77 K C -1.959 174.550 176.600 -0.152 0.000 1.033 77 K CA -1.138 54.950 56.287 -0.331 0.000 0.852 77 K CB 0.589 32.967 32.500 -0.202 0.000 1.494 77 K HN 0.425 nan 8.250 nan 0.000 0.378 78 D N 0.645 120.962 120.400 -0.139 0.000 2.414 78 D HA 0.075 4.716 4.640 0.002 0.000 0.242 78 D C 0.797 177.121 176.300 0.042 0.000 1.129 78 D CA -0.315 53.660 54.000 -0.043 0.000 0.885 78 D CB 1.029 41.801 40.800 -0.047 0.000 1.198 78 D HN 0.590 nan 8.370 nan 0.000 0.437 79 I N 2.892 123.517 120.570 0.091 0.000 2.361 79 I HA -0.172 3.999 4.170 0.002 0.000 0.251 79 I C 1.739 177.833 176.117 -0.038 0.000 1.133 79 I CA 1.411 62.794 61.300 0.139 0.000 1.413 79 I CB 0.050 38.091 38.000 0.068 0.000 1.073 79 I HN 0.556 nan 8.210 nan 0.000 0.424 80 M N -0.886 118.627 119.600 -0.144 0.000 2.494 80 M HA 0.018 4.499 4.480 0.002 0.000 0.232 80 M C 1.620 177.824 176.300 -0.161 0.000 1.137 80 M CA 0.136 55.318 55.300 -0.196 0.000 1.012 80 M CB -0.125 32.311 32.600 -0.274 0.000 1.567 80 M HN 0.085 nan 8.290 nan 0.000 0.486 81 T N 2.035 116.496 114.554 -0.155 0.000 2.624 81 T HA -0.117 4.234 4.350 0.002 0.000 0.268 81 T C -0.689 173.843 174.700 -0.280 0.000 1.041 81 T CA 1.661 63.663 62.100 -0.163 0.000 1.159 81 T CB -1.235 67.545 68.868 -0.148 0.000 0.863 81 T HN 0.354 nan 8.240 nan 0.000 0.434 82 P HA 0.195 nan 4.420 nan 0.000 0.249 82 P C 1.329 178.429 177.300 -0.333 0.000 1.229 82 P CA 0.437 63.150 63.100 -0.645 0.000 0.788 82 P CB -0.196 30.769 31.700 -1.227 0.000 1.072 83 L N 0.176 121.259 121.223 -0.233 0.000 2.044 83 L HA 0.005 4.346 4.340 0.002 0.000 0.205 83 L C -0.348 176.465 176.870 -0.096 0.000 1.075 83 L CA 1.606 56.356 54.840 -0.149 0.000 0.747 83 L CB -2.215 39.771 42.059 -0.121 0.000 0.903 83 L HN 0.002 nan 8.230 nan 0.000 0.435 84 P HA -0.145 nan 4.420 nan 0.000 0.219 84 P C 1.601 178.885 177.300 -0.026 0.000 1.146 84 P CA 1.466 64.550 63.100 -0.027 0.000 0.808 84 P CB -0.089 31.619 31.700 0.013 0.000 0.779 85 S N -0.691 114.982 115.700 -0.045 0.000 2.555 85 S HA -0.072 4.399 4.470 0.002 0.000 0.230 85 S C 1.616 176.188 174.600 -0.047 0.000 0.978 85 S CA 0.663 58.840 58.200 -0.039 0.000 0.934 85 S CB -1.317 61.851 63.200 -0.055 0.000 0.766 85 S HN 0.367 nan 8.310 nan 0.000 0.533 86 I N -3.806 116.729 120.570 -0.059 0.000 4.082 86 I HA 0.635 4.806 4.170 0.002 0.000 0.337 86 I C 1.269 177.361 176.117 -0.042 0.000 1.352 86 I CA 0.202 61.469 61.300 -0.055 0.000 1.097 86 I CB 0.454 38.410 38.000 -0.074 0.000 1.048 86 I HN 0.314 nan 8.210 nan 0.000 0.393 87 G N 1.465 110.244 108.800 -0.035 0.000 2.551 87 G HA2 -0.183 3.778 3.960 0.002 0.000 0.186 87 G HA3 -0.183 3.778 3.960 0.002 0.000 0.186 87 G C 0.078 174.964 174.900 -0.023 0.000 1.002 87 G CA 0.026 45.111 45.100 -0.025 0.000 0.723 87 G HN 0.379 nan 8.290 nan 0.000 0.481 88 V N 2.149 122.044 119.914 -0.031 0.000 2.455 88 V HA 0.516 4.637 4.120 0.002 0.000 0.273 88 V C -0.566 175.518 176.094 -0.017 0.000 1.045 88 V CA -0.555 61.729 62.300 -0.027 0.000 0.976 88 V CB 1.191 32.992 31.823 -0.036 0.000 0.993 88 V HN 0.205 nan 8.190 nan 0.000 0.475 89 D N 5.704 126.100 120.400 -0.008 0.000 2.352 89 D HA 0.340 4.981 4.640 0.002 0.000 0.245 89 D C 0.669 176.971 176.300 0.003 0.000 1.224 89 D CA 0.676 54.676 54.000 -0.000 0.000 0.879 89 D CB 1.745 42.545 40.800 0.002 0.000 1.057 89 D HN 0.659 nan 8.370 nan 0.000 0.491 90 V N 2.283 122.200 119.914 0.005 0.000 2.865 90 V HA 0.401 4.522 4.120 0.002 0.000 0.163 90 V C 1.032 177.138 176.094 0.020 0.000 1.150 90 V CA 1.649 63.953 62.300 0.006 0.000 1.413 90 V CB -1.151 nan 31.823 nan 0.000 1.014 90 V HN 0.772 nan 8.190 nan 0.000 0.453 91 E N -2.651 117.569 120.200 0.034 0.000 5.467 91 E HA 0.355 4.706 4.350 0.002 0.000 0.185 91 E C 1.548 178.171 176.600 0.038 0.000 1.436 91 E CA 3.017 59.441 56.400 0.039 0.000 2.377 91 E CB -1.821 nan 29.700 nan 0.000 1.975 91 E HN 2.749 nan 8.360 nan 0.000 0.496 92 I N -3.964 116.624 120.570 0.030 0.000 4.724 92 I HA 0.526 4.697 4.170 0.002 0.000 0.213 92 I C 1.824 177.964 176.117 0.039 0.000 0.485 92 I CA 4.184 65.504 61.300 0.034 0.000 1.484 92 I CB -2.767 nan 38.000 nan 0.000 3.476 92 I HN 3.433 nan 8.210 nan 0.000 1.076 93 K N -1.371 119.064 120.400 0.059 0.000 7.405 93 K HA 0.272 4.593 4.320 0.002 0.000 0.191 93 K C 1.484 178.131 176.600 0.078 0.000 1.494 93 K CA 3.133 59.464 56.287 0.072 0.000 0.867 93 K CB -2.624 nan 32.500 nan 0.000 0.470 93 K HN 3.116 nan 8.250 nan 0.000 0.490 94 N N -0.507 118.232 118.700 0.064 0.000 2.867 94 N HA 0.688 5.429 4.740 0.002 0.000 0.326 94 N C 2.185 177.728 175.510 0.054 0.000 1.355 94 N CA 1.090 54.180 53.050 0.066 0.000 0.830 94 N CB 0.512 nan 38.487 nan 0.000 1.152 94 N HN 2.523 nan 8.380 nan 0.000 0.569 95 G N -3.370 105.461 108.800 0.051 0.000 2.160 95 G HA2 0.250 4.211 3.960 0.002 0.000 0.251 95 G HA3 0.250 4.211 3.960 0.002 0.000 0.251 95 G C 0.932 175.863 174.900 0.052 0.000 1.008 95 G CA 2.084 47.211 45.100 0.045 0.000 0.724 95 G HN 2.706 nan 8.290 nan 0.000 0.514 96 I N -4.287 116.321 120.570 0.064 0.000 2.145 96 I HA 0.490 4.661 4.170 0.002 0.000 0.226 96 I C 1.589 177.758 176.117 0.088 0.000 0.913 96 I CA 1.599 62.943 61.300 0.072 0.000 2.173 96 I CB -1.121 nan 38.000 nan 0.000 2.232 96 I HN 2.349 nan 8.210 nan 0.000 0.374 97 G N -0.022 108.830 108.800 0.087 0.000 0.000 97 G HA2 0.697 4.658 3.960 0.002 0.000 0.000 97 G HA3 0.697 4.658 3.960 0.002 0.000 0.000 97 G C -3.659 171.292 174.900 0.085 0.000 0.000 97 G CA 0.147 45.305 45.100 0.097 0.000 0.000 97 G HN 1.067 nan 8.290 nan 0.000 0.000 98 P HA 0.487 nan 4.420 nan 0.000 0.276 98 P C -0.291 177.044 177.300 0.059 0.000 1.243 98 P CA -0.242 62.895 63.100 0.061 0.000 0.768 98 P CB 1.415 33.144 31.700 0.048 0.000 0.856 99 V N 3.937 123.886 119.914 0.059 0.000 3.166 99 V HA 0.451 4.572 4.120 0.002 0.000 0.317 99 V C 0.419 176.547 176.094 0.057 0.000 1.136 99 V CA -0.993 61.351 62.300 0.074 0.000 1.035 99 V CB 1.960 33.828 31.823 0.075 0.000 1.110 99 V HN 0.335 nan 8.190 nan 0.000 0.450 100 I N 0.546 121.160 120.570 0.072 0.000 2.488 100 I HA 0.332 4.503 4.170 0.002 0.000 0.299 100 I C 0.624 176.765 176.117 0.040 0.000 0.984 100 I CA 0.343 61.675 61.300 0.055 0.000 1.250 100 I CB 1.475 39.520 38.000 0.075 0.000 1.389 100 I HN 0.727 nan 8.210 nan 0.000 0.488 101 D N 2.707 123.123 120.400 0.026 0.000 1.989 101 D HA -0.009 4.632 4.640 0.002 0.000 0.259 101 D C -0.069 176.242 176.300 0.018 0.000 0.992 101 D CA 1.109 55.121 54.000 0.019 0.000 0.912 101 D CB 0.027 40.834 40.800 0.011 0.000 1.083 101 D HN 0.399 nan 8.370 nan 0.000 0.441 102 Q N 1.267 121.074 119.800 0.011 0.000 2.360 102 Q HA 0.347 4.688 4.340 0.002 0.000 0.254 102 Q C -2.252 173.747 176.000 -0.001 0.000 0.975 102 Q CA -1.594 54.213 55.803 0.007 0.000 0.912 102 Q CB 1.276 30.017 28.738 0.005 0.000 1.212 102 Q HN 0.138 nan 8.270 nan 0.000 0.452 103 P HA 0.071 nan 4.420 nan 0.000 0.267 103 P C -0.102 177.163 177.300 -0.059 0.000 1.200 103 P CA -0.056 63.029 63.100 -0.025 0.000 0.772 103 P CB 0.579 32.271 31.700 -0.013 0.000 0.855 104 I N 3.063 123.559 120.570 -0.124 0.000 2.587 104 I HA 0.013 4.184 4.170 0.002 0.000 0.284 104 I C 1.646 177.628 176.117 -0.225 0.000 1.134 104 I CA 0.586 61.779 61.300 -0.178 0.000 1.410 104 I CB 0.253 38.085 38.000 -0.279 0.000 1.392 104 I HN 0.371 nan 8.210 nan 0.000 0.545 105 R N 3.018 123.487 120.500 -0.051 0.000 2.342 105 R HA 0.146 4.487 4.340 0.002 0.000 0.204 105 R C 0.323 176.780 176.300 0.262 0.000 0.882 105 R CA 0.170 56.319 56.100 0.081 0.000 1.041 105 R CB 0.614 30.958 30.300 0.074 0.000 1.188 105 R HN 0.758 nan 8.270 nan 0.000 0.598 106 S N -0.808 115.012 115.700 0.201 0.000 2.709 106 S HA 0.228 4.699 4.470 0.002 0.000 0.302 106 S C 0.540 175.275 174.600 0.225 0.000 1.127 106 S CA -0.826 57.504 58.200 0.217 0.000 0.905 106 S CB 1.728 65.002 63.200 0.123 0.000 1.151 106 S HN 0.043 nan 8.310 nan 0.000 0.510 107 L N 1.046 122.373 121.223 0.174 0.000 2.141 107 L HA 0.156 4.497 4.340 0.002 0.000 0.209 107 L C 2.515 179.441 176.870 0.094 0.000 1.094 107 L CA 2.138 57.062 54.840 0.140 0.000 0.763 107 L CB -1.058 41.058 42.059 0.095 0.000 0.908 107 L HN 0.939 nan 8.230 nan 0.000 0.437 108 A N -0.536 122.329 122.820 0.075 0.000 1.902 108 A HA -0.222 4.099 4.320 0.002 0.000 0.217 108 A C 1.908 179.515 177.584 0.040 0.000 1.181 108 A CA 1.864 53.931 52.037 0.049 0.000 0.623 108 A CB -0.806 18.219 19.000 0.042 0.000 0.818 108 A HN 0.513 nan 8.150 nan 0.000 0.443 109 D N -0.116 120.312 120.400 0.047 0.000 2.221 109 D HA -0.110 4.531 4.640 0.002 0.000 0.204 109 D C 1.660 177.965 176.300 0.009 0.000 0.982 109 D CA 1.051 55.064 54.000 0.021 0.000 0.857 109 D CB -0.275 40.531 40.800 0.011 0.000 0.934 109 D HN 0.567 nan 8.370 nan 0.000 0.475 110 I N 0.442 121.033 120.570 0.036 0.000 2.480 110 I HA -0.099 4.072 4.170 0.002 0.000 0.251 110 I C 2.122 178.245 176.117 0.011 0.000 1.124 110 I CA 0.602 61.916 61.300 0.022 0.000 1.444 110 I CB -0.004 38.039 38.000 0.072 0.000 1.098 110 I HN -0.123 nan 8.210 nan 0.000 0.428 111 E N 1.312 121.526 120.200 0.024 0.000 2.265 111 E HA -0.228 4.123 4.350 0.002 0.000 0.196 111 E C 1.733 178.335 176.600 0.005 0.000 0.996 111 E CA 0.918 57.327 56.400 0.015 0.000 0.832 111 E CB 0.056 29.770 29.700 0.023 0.000 0.756 111 E HN 0.529 nan 8.360 nan 0.000 0.491 112 K N 0.267 120.669 120.400 0.003 0.000 2.444 112 K HA 0.084 4.405 4.320 0.002 0.000 0.193 112 K C 0.361 176.954 176.600 -0.012 0.000 1.024 112 K CA 0.065 56.351 56.287 -0.003 0.000 1.077 112 K CB 0.094 32.594 32.500 0.000 0.000 0.833 112 K HN -0.030 nan 8.250 nan 0.000 0.517 113 L N 1.877 123.089 121.223 -0.018 0.000 2.367 113 L HA 0.270 4.611 4.340 0.002 0.000 0.275 113 L C 0.841 177.693 176.870 -0.029 0.000 1.129 113 L CA -0.484 54.338 54.840 -0.030 0.000 0.839 113 L CB 1.176 43.209 42.059 -0.043 0.000 1.133 113 L HN 0.271 nan 8.230 nan 0.000 0.453 114 G N 2.278 111.059 108.800 -0.032 0.000 2.940 114 G HA2 0.511 4.472 3.960 0.002 0.000 0.164 114 G HA3 0.511 4.472 3.960 0.002 0.000 0.164 114 G C -0.936 173.943 174.900 -0.036 0.000 1.326 114 G CA -0.356 44.727 45.100 -0.029 0.000 1.020 114 G HN 0.535 nan 8.290 nan 0.000 0.586 115 Q N -1.036 118.745 119.800 -0.032 0.000 2.351 115 Q HA 0.559 4.900 4.340 0.002 0.000 0.273 115 Q C -0.972 175.007 176.000 -0.035 0.000 1.077 115 Q CA -0.638 55.144 55.803 -0.035 0.000 0.843 115 Q CB 3.023 31.745 28.738 -0.027 0.000 1.367 115 Q HN 0.458 nan 8.270 nan 0.000 0.449 116 I N 1.054 121.600 120.570 -0.040 0.000 2.396 116 I HA 0.191 4.362 4.170 0.002 0.000 0.292 116 I C -1.026 175.081 176.117 -0.018 0.000 0.999 116 I CA -0.142 61.136 61.300 -0.037 0.000 1.310 116 I CB 0.826 38.791 38.000 -0.058 0.000 1.404 116 I HN 0.549 nan 8.210 nan 0.000 0.496 117 D N 9.094 129.487 120.400 -0.012 0.000 2.464 117 D HA 0.342 4.983 4.640 0.002 0.000 0.243 117 D C -2.035 174.264 176.300 -0.002 0.000 1.104 117 D CA -2.247 51.750 54.000 -0.006 0.000 0.883 117 D CB 1.810 42.607 40.800 -0.005 0.000 1.050 117 D HN 0.217 nan 8.370 nan 0.000 0.524 118 P HA -0.122 nan 4.420 nan 0.000 0.215 118 P C 0.845 178.134 177.300 -0.019 0.000 1.153 118 P CA 1.076 64.178 63.100 0.002 0.000 0.853 118 P CB 0.583 32.284 31.700 0.002 0.000 0.788 119 E N -0.655 119.534 120.200 -0.018 0.000 2.150 119 E HA -0.168 4.183 4.350 0.002 0.000 0.193 119 E C 2.149 178.752 176.600 0.004 0.000 0.985 119 E CA 1.160 57.552 56.400 -0.014 0.000 0.814 119 E CB -0.610 29.082 29.700 -0.014 0.000 0.752 119 E HN 0.421 nan 8.360 nan 0.000 0.466 120 Q N -0.060 119.745 119.800 0.009 0.000 2.089 120 Q HA -0.073 4.268 4.340 0.002 0.000 0.195 120 Q C 1.224 177.247 176.000 0.039 0.000 0.963 120 Q CA 1.165 56.981 55.803 0.022 0.000 0.834 120 Q CB 0.174 28.921 28.738 0.015 0.000 0.906 120 Q HN 0.260 nan 8.270 nan 0.000 0.452 121 D N 0.082 120.500 120.400 0.030 0.000 2.201 121 D HA -0.056 4.585 4.640 0.002 0.000 0.209 121 D C 1.025 177.371 176.300 0.076 0.000 0.961 121 D CA 0.947 54.974 54.000 0.045 0.000 0.861 121 D CB 0.547 41.355 40.800 0.013 0.000 0.997 121 D HN 0.159 nan 8.370 nan 0.000 0.486 122 V N -1.128 118.789 119.914 0.005 0.000 2.572 122 V HA 0.299 4.420 4.120 0.002 0.000 0.274 122 V C -2.157 173.801 176.094 -0.228 0.000 1.075 122 V CA -1.073 61.145 62.300 -0.136 0.000 1.237 122 V CB 1.191 32.872 31.823 -0.236 0.000 1.517 122 V HN -0.146 nan 8.190 nan 0.000 0.616 123 P HA -0.162 nan 4.420 nan 0.000 0.220 123 P C 1.515 178.795 177.300 -0.035 0.000 1.148 123 P CA 1.646 64.737 63.100 -0.015 0.000 0.803 123 P CB -0.013 31.725 31.700 0.064 0.000 0.782 124 Y N 0.179 120.459 120.300 -0.033 0.000 2.293 124 Y HA -0.066 4.485 4.550 0.002 0.000 0.291 124 Y C 2.220 178.071 175.900 -0.081 0.000 1.137 124 Y CA 0.862 58.930 58.100 -0.053 0.000 1.202 124 Y CB -1.925 36.497 38.460 -0.062 0.000 0.990 124 Y HN -0.131 nan 8.280 nan 0.000 0.537 125 V N -0.761 118.735 119.914 -0.697 0.000 2.453 125 V HA -0.153 3.968 4.120 0.002 0.000 0.247 125 V C 2.001 177.939 176.094 -0.260 0.000 1.048 125 V CA 1.337 63.361 62.300 -0.459 0.000 1.049 125 V CB -0.742 30.754 31.823 -0.545 0.000 0.672 125 V HN 0.381 nan 8.190 nan 0.000 0.457 126 L N 0.854 121.936 121.223 -0.235 0.000 2.056 126 L HA -0.048 4.293 4.340 0.002 0.000 0.207 126 L C 2.738 179.551 176.870 -0.095 0.000 1.078 126 L CA 2.402 57.149 54.840 -0.155 0.000 0.749 126 L CB -1.276 40.706 42.059 -0.129 0.000 0.901 126 L HN 0.583 nan 8.230 nan 0.000 0.433 127 E N -1.073 119.088 120.200 -0.065 0.000 2.085 127 E HA -0.221 4.130 4.350 0.002 0.000 0.194 127 E C 1.904 178.494 176.600 -0.017 0.000 0.994 127 E CA 1.794 58.180 56.400 -0.023 0.000 0.801 127 E CB 0.081 29.789 29.700 0.013 0.000 0.743 127 E HN 0.453 nan 8.360 nan 0.000 0.453 128 T N 1.332 115.875 114.554 -0.018 0.000 2.684 128 T HA -0.176 4.175 4.350 0.002 0.000 0.267 128 T C 1.897 176.586 174.700 -0.018 0.000 1.036 128 T CA 1.597 63.695 62.100 -0.003 0.000 1.148 128 T CB -0.276 68.597 68.868 0.010 0.000 0.863 128 T HN 0.201 nan 8.240 nan 0.000 0.436 129 I N 0.941 121.480 120.570 -0.051 0.000 2.118 129 I HA -0.250 3.921 4.170 0.002 0.000 0.241 129 I C 2.631 178.727 176.117 -0.035 0.000 1.070 129 I CA 1.372 62.640 61.300 -0.053 0.000 1.327 129 I CB -0.408 37.538 38.000 -0.090 0.000 1.034 129 I HN 0.170 nan 8.210 nan 0.000 0.405 130 K N 0.681 121.059 120.400 -0.036 0.000 2.032 130 K HA -0.178 4.143 4.320 0.002 0.000 0.209 130 K C 2.187 178.781 176.600 -0.012 0.000 1.048 130 K CA 1.326 57.597 56.287 -0.026 0.000 0.927 130 K CB -0.726 31.759 32.500 -0.026 0.000 0.712 130 K HN 0.377 nan 8.250 nan 0.000 0.441 131 L N 1.143 122.363 121.223 -0.005 0.000 1.990 131 L HA -0.226 4.115 4.340 0.002 0.000 0.213 131 L C 2.480 179.358 176.870 0.012 0.000 1.072 131 L CA 1.377 56.221 54.840 0.006 0.000 0.755 131 L CB -0.311 41.756 42.059 0.012 0.000 0.889 131 L HN 0.171 nan 8.230 nan 0.000 0.432 132 L N -1.255 119.976 121.223 0.013 0.000 2.017 132 L HA -0.234 4.107 4.340 0.002 0.000 0.208 132 L C 2.377 179.264 176.870 0.028 0.000 1.073 132 L CA 1.011 55.863 54.840 0.020 0.000 0.745 132 L CB -0.354 41.713 42.059 0.014 0.000 0.894 132 L HN 0.111 nan 8.230 nan 0.000 0.432 133 V N -0.390 119.536 119.914 0.019 0.000 2.591 133 V HA -0.156 3.965 4.120 0.002 0.000 0.249 133 V C 1.940 178.045 176.094 0.019 0.000 1.053 133 V CA 1.448 63.764 62.300 0.027 0.000 1.068 133 V CB -0.472 31.353 31.823 0.002 0.000 0.689 133 V HN 0.486 nan 8.190 nan 0.000 0.462 134 N N -0.157 118.547 118.700 0.007 0.000 2.395 134 N HA -0.016 4.725 4.740 0.002 0.000 0.175 134 N C 1.501 177.018 175.510 0.012 0.000 1.029 134 N CA 0.855 53.906 53.050 0.001 0.000 0.897 134 N CB 0.378 38.860 38.487 -0.008 0.000 0.991 134 N HN 0.612 nan 8.380 nan 0.000 0.441 135 E N -0.042 120.169 120.200 0.018 0.000 2.399 135 E HA 0.125 4.476 4.350 0.002 0.000 0.205 135 E C 1.123 177.742 176.600 0.031 0.000 0.906 135 E CA 0.223 56.636 56.400 0.021 0.000 0.998 135 E CB 0.517 30.227 29.700 0.016 0.000 1.002 135 E HN 0.281 nan 8.360 nan 0.000 0.501 136 Q N 0.047 119.870 119.800 0.038 0.000 2.534 136 Q HA 0.257 4.598 4.340 0.002 0.000 0.252 136 Q C 0.498 176.525 176.000 0.046 0.000 0.850 136 Q CA 0.093 55.920 55.803 0.040 0.000 0.974 136 Q CB 1.140 29.900 28.738 0.037 0.000 1.205 136 Q HN 0.090 nan 8.270 nan 0.000 0.593 137 L N 2.440 123.700 121.223 0.062 0.000 2.292 137 L HA 0.292 4.633 4.340 0.002 0.000 0.284 137 L C 0.367 177.314 176.870 0.128 0.000 1.065 137 L CA -0.329 54.551 54.840 0.067 0.000 0.806 137 L CB 0.725 42.822 42.059 0.063 0.000 1.175 137 L HN 0.122 nan 8.230 nan 0.000 0.431 138 N N 2.317 121.036 118.700 0.032 0.000 2.321 138 N HA 0.220 4.960 4.740 0.002 0.000 0.242 138 N C -0.887 174.330 175.510 -0.489 0.000 1.141 138 N CA 0.211 53.251 53.050 -0.017 0.000 0.864 138 N CB 1.369 39.850 38.487 -0.011 0.000 1.100 138 N HN 0.225 nan 8.380 nan 0.000 0.510 139 V N 1.108 120.728 119.914 -0.490 0.000 3.048 139 V HA 0.355 4.476 4.120 0.002 0.000 0.303 139 V C -2.445 173.485 176.094 -0.273 0.000 1.214 139 V CA -1.814 60.128 62.300 -0.598 0.000 0.984 139 V CB 3.114 34.769 31.823 -0.280 0.000 1.054 139 V HN -0.091 nan 8.190 nan 0.000 0.430 140 P HA 0.206 nan 4.420 nan 0.000 0.269 140 P C -1.129 176.126 177.300 -0.076 0.000 1.209 140 P CA -0.124 63.044 63.100 0.113 0.000 0.776 140 P CB 0.433 32.217 31.700 0.140 0.000 0.876 141 L N 4.435 125.644 121.223 -0.024 0.000 2.272 141 L HA 0.401 4.742 4.340 0.002 0.000 0.289 141 L C -0.674 176.117 176.870 -0.130 0.000 1.032 141 L CA -0.253 54.527 54.840 -0.100 0.000 0.810 141 L CB 0.199 42.232 42.059 -0.043 0.000 1.205 141 L HN 0.235 nan 8.230 nan 0.000 0.422 142 I N 5.517 125.945 120.570 -0.238 0.000 2.312 142 I HA 0.358 4.529 4.170 0.002 0.000 0.291 142 I C 1.028 177.109 176.117 -0.060 0.000 1.031 142 I CA -0.267 60.911 61.300 -0.203 0.000 1.293 142 I CB 0.920 38.642 38.000 -0.462 0.000 1.403 142 I HN 0.754 nan 8.210 nan 0.000 0.484 143 G N 5.862 114.650 108.800 -0.020 0.000 2.537 143 G HA2 0.561 4.522 3.960 0.002 0.000 0.273 143 G HA3 0.561 4.522 3.960 0.002 0.000 0.273 143 G C -0.922 174.066 174.900 0.146 0.000 1.189 143 G CA -0.228 44.865 45.100 -0.012 0.000 0.881 143 G HN 0.602 nan 8.290 nan 0.000 0.535 144 F N -0.944 119.004 119.950 -0.003 0.000 2.645 144 F HA 0.824 5.352 4.527 0.002 0.000 0.310 144 F C -0.628 175.262 175.800 0.151 0.000 1.102 144 F CA -1.397 56.684 58.000 0.134 0.000 0.952 144 F CB 1.912 41.149 39.000 0.394 0.000 1.326 144 F HN 0.623 nan 8.300 nan 0.000 0.456 145 S N 0.514 116.494 115.700 0.466 0.000 2.564 145 S HA 0.734 5.205 4.470 0.002 0.000 0.274 145 S C -0.462 174.432 174.600 0.489 0.000 1.124 145 S CA -0.188 58.248 58.200 0.395 0.000 0.869 145 S CB 1.417 64.772 63.200 0.259 0.000 1.105 145 S HN 1.429 nan 8.310 nan 0.000 0.472 146 G N 1.365 110.385 108.800 0.366 0.000 2.569 146 G HA2 0.551 4.512 3.960 0.002 0.000 0.249 146 G HA3 0.551 4.512 3.960 0.002 0.000 0.249 146 G C 0.162 175.143 174.900 0.135 0.000 1.216 146 G CA 0.057 45.314 45.100 0.261 0.000 0.845 146 G HN 1.020 nan 8.290 nan 0.000 0.568 147 A N 2.367 125.245 122.820 0.097 0.000 2.287 147 A HA 0.676 4.997 4.320 0.002 0.000 0.273 147 A C -0.671 176.927 177.584 0.024 0.000 1.091 147 A CA -1.174 50.886 52.037 0.039 0.000 0.817 147 A CB 0.996 20.029 19.000 0.055 0.000 1.069 147 A HN 0.475 nan 8.150 nan 0.000 0.492 148 P HA -0.160 nan 4.420 nan 0.000 0.218 148 P C 1.326 178.618 177.300 -0.013 0.000 1.149 148 P CA 1.088 64.160 63.100 -0.046 0.000 0.817 148 P CB -0.052 31.597 31.700 -0.086 0.000 0.785 149 F N 1.669 121.625 119.950 0.009 0.000 2.046 149 F HA -0.186 4.342 4.527 0.002 0.000 0.297 149 F C 2.142 177.946 175.800 0.008 0.000 1.123 149 F CA 2.272 60.333 58.000 0.102 0.000 1.199 149 F CB -1.220 37.901 39.000 0.202 0.000 0.972 149 F HN -0.139 nan 8.300 nan 0.000 0.474 150 T N 1.606 116.134 114.554 -0.042 0.000 2.788 150 T HA -0.176 4.175 4.350 0.002 0.000 0.268 150 T C 2.164 176.583 174.700 -0.468 0.000 1.044 150 T CA 1.719 63.578 62.100 -0.402 0.000 1.139 150 T CB -0.542 68.054 68.868 -0.453 0.000 0.867 150 T HN 0.233 nan 8.240 nan 0.000 0.454 151 L N 0.719 121.844 121.223 -0.163 0.000 2.056 151 L HA -0.069 4.272 4.340 0.002 0.000 0.207 151 L C 3.098 179.935 176.870 -0.055 0.000 1.078 151 L CA 1.163 56.012 54.840 0.015 0.000 0.749 151 L CB -0.748 41.304 42.059 -0.011 0.000 0.901 151 L HN 0.240 nan 8.230 nan 0.000 0.433 152 A N -0.290 122.413 122.820 -0.195 0.000 1.892 152 A HA -0.249 4.072 4.320 0.002 0.000 0.218 152 A C 2.509 179.973 177.584 -0.200 0.000 1.188 152 A CA 2.323 54.217 52.037 -0.239 0.000 0.631 152 A CB -0.754 18.024 19.000 -0.369 0.000 0.822 152 A HN 0.411 nan 8.150 nan 0.000 0.447 153 S N -1.096 114.406 115.700 -0.329 0.000 2.365 153 S HA -0.227 4.244 4.470 0.002 0.000 0.225 153 S C 1.781 176.373 174.600 -0.013 0.000 1.039 153 S CA 1.791 59.841 58.200 -0.249 0.000 1.033 153 S CB -0.744 62.207 63.200 -0.415 0.000 0.887 153 S HN 0.697 nan 8.310 nan 0.000 0.447 154 Y N 1.428 121.802 120.300 0.123 0.000 2.114 154 Y HA -0.156 4.395 4.550 0.002 0.000 0.282 154 Y C 2.473 178.406 175.900 0.055 0.000 1.165 154 Y CA 1.144 59.334 58.100 0.149 0.000 1.148 154 Y CB -0.475 38.031 38.460 0.076 0.000 0.972 154 Y HN 0.212 nan 8.280 nan 0.000 0.504 155 M N -1.074 118.607 119.600 0.135 0.000 2.630 155 M HA -0.087 4.394 4.480 0.002 0.000 0.254 155 M C 1.059 177.334 176.300 -0.042 0.000 1.092 155 M CA 1.237 56.551 55.300 0.024 0.000 1.087 155 M CB -0.072 32.503 32.600 -0.043 0.000 1.453 155 M HN 0.210 nan 8.290 nan 0.000 0.509 156 T N -1.518 113.015 114.554 -0.035 0.000 3.019 156 T HA 0.079 4.430 4.350 0.002 0.000 0.247 156 T C 1.626 176.326 174.700 0.000 0.000 0.992 156 T CA 0.006 62.052 62.100 -0.090 0.000 1.036 156 T CB 0.329 69.099 68.868 -0.163 0.000 1.063 156 T HN 0.151 nan 8.240 nan 0.000 0.476 157 E N 1.205 121.447 120.200 0.070 0.000 2.051 157 E HA 0.019 4.370 4.350 0.002 0.000 0.192 157 E C 2.032 178.679 176.600 0.077 0.000 0.991 157 E CA 1.424 57.885 56.400 0.101 0.000 0.799 157 E CB -0.531 29.278 29.700 0.182 0.000 0.748 157 E HN 0.569 nan 8.360 nan 0.000 0.449 158 G N 0.516 109.372 108.800 0.093 0.000 5.353 158 G HA2 -0.302 3.659 3.960 0.002 0.000 0.283 158 G HA3 -0.302 3.659 3.960 0.002 0.000 0.283 158 G C 0.709 175.665 174.900 0.094 0.000 1.457 158 G CA 0.465 45.612 45.100 0.078 0.000 0.951 158 G HN 0.679 nan 8.290 nan 0.000 0.731 159 G N 2.297 111.139 108.800 0.070 0.000 2.580 159 G HA2 0.636 4.597 3.960 0.002 0.000 0.278 159 G HA3 0.636 4.597 3.960 0.002 0.000 0.278 159 G C -1.963 172.979 174.900 0.070 0.000 1.212 159 G CA 0.082 45.220 45.100 0.062 0.000 0.939 159 G HN 0.669 nan 8.290 nan 0.000 0.513 160 P HA 0.338 nan 4.420 nan 0.000 0.285 160 P C -0.730 176.496 177.300 -0.124 0.000 1.259 160 P CA -0.221 62.895 63.100 0.026 0.000 0.794 160 P CB 1.799 33.530 31.700 0.052 0.000 0.940 161 S N 1.358 116.863 115.700 -0.325 0.000 2.568 161 S HA 0.496 4.967 4.470 0.002 0.000 0.293 161 S C -1.044 173.019 174.600 -0.894 0.000 1.089 161 S CA -0.768 57.042 58.200 -0.651 0.000 0.945 161 S CB 1.149 63.847 63.200 -0.836 0.000 1.077 161 S HN 0.439 nan 8.310 nan 0.000 0.485 162 K N 2.642 122.671 120.400 -0.619 0.000 2.413 162 K HA 0.378 4.699 4.320 0.002 0.000 0.257 162 K C -1.271 175.092 176.600 -0.396 0.000 0.946 162 K CA -0.336 55.674 56.287 -0.462 0.000 0.823 162 K CB 0.415 32.775 32.500 -0.233 0.000 1.109 162 K HN 0.805 nan 8.250 nan 0.000 0.427 163 N N 2.782 121.289 118.700 -0.321 0.000 2.471 163 N HA -0.191 4.550 4.740 0.002 0.000 0.286 163 N C -1.497 173.913 175.510 -0.166 0.000 1.327 163 N CA 0.561 53.529 53.050 -0.137 0.000 0.657 163 N CB -1.343 37.098 38.487 -0.077 0.000 0.901 163 N HN 0.500 nan 8.380 nan 0.000 0.531 164 Y N 1.102 121.399 120.300 -0.004 0.000 2.619 164 Y HA 0.046 4.597 4.550 0.002 0.000 0.339 164 Y C 1.691 177.617 175.900 0.043 0.000 1.224 164 Y CA -0.326 57.776 58.100 0.003 0.000 1.946 164 Y CB -0.215 38.271 38.460 0.043 0.000 1.957 164 Y HN 0.397 nan 8.280 nan 0.000 0.421 165 N N 1.345 120.090 118.700 0.076 0.000 2.142 165 N HA -0.152 4.589 4.740 0.002 0.000 0.186 165 N C 1.555 177.127 175.510 0.103 0.000 1.023 165 N CA 1.201 54.301 53.050 0.083 0.000 0.852 165 N CB 0.064 38.574 38.487 0.037 0.000 0.998 165 N HN 0.502 nan 8.380 nan 0.000 0.424 166 K N 0.182 120.640 120.400 0.097 0.000 2.148 166 K HA 0.012 4.333 4.320 0.002 0.000 0.204 166 K C 1.796 178.481 176.600 0.141 0.000 1.050 166 K CA 1.108 57.461 56.287 0.110 0.000 0.942 166 K CB -0.147 32.404 32.500 0.085 0.000 0.724 166 K HN 0.222 nan 8.250 nan 0.000 0.446 167 T N 1.608 116.246 114.554 0.141 0.000 2.732 167 T HA -0.084 4.267 4.350 0.002 0.000 0.261 167 T C 1.790 176.518 174.700 0.047 0.000 1.040 167 T CA 1.107 63.284 62.100 0.129 0.000 1.145 167 T CB -0.075 68.837 68.868 0.073 0.000 0.866 167 T HN 0.190 nan 8.240 nan 0.000 0.427 168 K N 1.359 121.767 120.400 0.013 0.000 2.063 168 K HA 0.017 4.338 4.320 0.002 0.000 0.208 168 K C 2.668 179.121 176.600 -0.246 0.000 1.048 168 K CA 1.231 57.383 56.287 -0.226 0.000 0.928 168 K CB -0.364 32.120 32.500 -0.026 0.000 0.713 168 K HN 0.295 nan 8.250 nan 0.000 0.442 169 A N 0.911 123.764 122.820 0.055 0.000 1.902 169 A HA -0.191 4.130 4.320 0.002 0.000 0.217 169 A C 2.006 179.643 177.584 0.088 0.000 1.181 169 A CA 1.254 53.376 52.037 0.141 0.000 0.623 169 A CB -0.720 18.365 19.000 0.142 0.000 0.818 169 A HN 0.336 nan 8.150 nan 0.000 0.443 170 F N -0.038 119.890 119.950 -0.038 0.000 2.026 170 F HA -0.247 4.281 4.527 0.002 0.000 0.296 170 F C 2.402 178.133 175.800 -0.115 0.000 1.133 170 F CA 2.397 60.393 58.000 -0.008 0.000 1.188 170 F CB -0.411 38.636 39.000 0.079 0.000 0.968 170 F HN 0.271 nan 8.300 nan 0.000 0.476 171 M N -0.912 118.509 119.600 -0.298 0.000 2.116 171 M HA -0.370 4.111 4.480 0.002 0.000 0.255 171 M C 2.140 178.008 176.300 -0.721 0.000 1.075 171 M CA 2.310 57.034 55.300 -0.960 0.000 1.087 171 M CB -0.593 30.971 32.600 -1.727 0.000 1.340 171 M HN 0.397 nan 8.290 nan 0.000 0.402 172 Y N -0.817 119.242 120.300 -0.401 0.000 2.184 172 Y HA -0.173 4.378 4.550 0.002 0.000 0.290 172 Y C 2.679 178.493 175.900 -0.143 0.000 1.129 172 Y CA 1.244 59.203 58.100 -0.235 0.000 1.144 172 Y CB -0.344 38.022 38.460 -0.156 0.000 0.995 172 Y HN 0.310 nan 8.280 nan 0.000 0.513 173 S N -0.384 115.310 115.700 -0.009 0.000 2.368 173 S HA -0.082 4.389 4.470 0.002 0.000 0.224 173 S C 0.949 175.472 174.600 -0.128 0.000 1.029 173 S CA 1.054 59.223 58.200 -0.053 0.000 0.988 173 S CB 0.004 63.169 63.200 -0.059 0.000 0.838 173 S HN 0.219 nan 8.310 nan 0.000 0.462 174 M N 1.446 120.875 119.600 -0.285 0.000 2.746 174 M HA 0.267 4.748 4.480 0.002 0.000 0.209 174 M C -2.329 173.879 176.300 -0.154 0.000 1.077 174 M CA -2.126 52.987 55.300 -0.312 0.000 0.695 174 M CB 1.042 33.244 32.600 -0.663 0.000 1.416 174 M HN 0.015 nan 8.290 nan 0.000 0.459 175 P HA -0.097 nan 4.420 nan 0.000 0.219 175 P C 0.479 177.908 177.300 0.215 0.000 1.150 175 P CA 1.414 64.622 63.100 0.180 0.000 0.814 175 P CB 0.402 32.224 31.700 0.203 0.000 0.787 176 D N 0.278 120.748 120.400 0.117 0.000 2.149 176 D HA -0.042 4.599 4.640 0.002 0.000 0.201 176 D C 2.146 178.515 176.300 0.116 0.000 0.972 176 D CA 1.375 55.438 54.000 0.105 0.000 0.835 176 D CB -0.851 39.987 40.800 0.062 0.000 0.966 176 D HN 0.109 nan 8.370 nan 0.000 0.476 177 A N 0.418 123.304 122.820 0.108 0.000 2.014 177 A HA -0.130 4.191 4.320 0.002 0.000 0.218 177 A C 1.990 179.716 177.584 0.236 0.000 1.163 177 A CA 0.683 52.806 52.037 0.143 0.000 0.652 177 A CB -0.958 18.119 19.000 0.128 0.000 0.808 177 A HN 0.427 nan 8.150 nan 0.000 0.449 178 W N 1.233 122.579 121.300 0.077 0.000 2.409 178 W HA -0.130 4.531 4.660 0.002 0.000 0.299 178 W C 1.579 178.173 176.519 0.124 0.000 1.203 178 W CA 1.493 58.929 57.345 0.151 0.000 1.298 178 W CB -0.373 29.159 29.460 0.119 0.000 1.127 178 W HN 0.385 nan 8.180 nan 0.000 0.528 179 N N 1.411 120.260 118.700 0.249 0.000 2.069 179 N HA -0.231 4.510 4.740 0.002 0.000 0.191 179 N C 1.783 177.288 175.510 -0.008 0.000 1.031 179 N CA 1.952 55.069 53.050 0.111 0.000 0.852 179 N CB -0.950 37.616 38.487 0.132 0.000 1.018 179 N HN 0.197 nan 8.380 nan 0.000 0.423 180 L N 1.193 122.425 121.223 0.014 0.000 2.079 180 L HA -0.100 4.241 4.340 0.002 0.000 0.210 180 L C 2.136 178.965 176.870 -0.068 0.000 1.081 180 L CA 1.149 55.981 54.840 -0.013 0.000 0.752 180 L CB -0.637 41.434 42.059 0.019 0.000 0.896 180 L HN 0.113 nan 8.230 nan 0.000 0.433 181 L N -1.206 119.947 121.223 -0.116 0.000 2.056 181 L HA -0.158 4.183 4.340 0.002 0.000 0.207 181 L C 2.291 178.992 176.870 -0.282 0.000 1.078 181 L CA 1.775 56.493 54.840 -0.203 0.000 0.749 181 L CB -0.568 41.333 42.059 -0.263 0.000 0.901 181 L HN 0.229 nan 8.230 nan 0.000 0.433 182 M N -1.085 118.293 119.600 -0.370 0.000 2.149 182 M HA -0.176 4.305 4.480 0.002 0.000 0.261 182 M C 2.555 178.761 176.300 -0.155 0.000 1.064 182 M CA 1.834 56.962 55.300 -0.286 0.000 1.102 182 M CB -1.627 30.822 32.600 -0.251 0.000 1.369 182 M HN 0.478 nan 8.290 nan 0.000 0.408 183 S N -0.252 115.380 115.700 -0.113 0.000 2.387 183 S HA -0.093 4.378 4.470 0.002 0.000 0.226 183 S C 1.933 176.488 174.600 -0.075 0.000 1.026 183 S CA 1.101 59.257 58.200 -0.074 0.000 0.972 183 S CB 0.098 63.270 63.200 -0.045 0.000 0.814 183 S HN 0.194 nan 8.310 nan 0.000 0.477 184 K N 1.440 121.789 120.400 -0.084 0.000 2.026 184 K HA 0.149 4.470 4.320 0.002 0.000 0.208 184 K C 1.909 178.453 176.600 -0.094 0.000 1.048 184 K CA 1.217 57.456 56.287 -0.080 0.000 0.929 184 K CB -0.653 31.800 32.500 -0.078 0.000 0.713 184 K HN 0.352 nan 8.250 nan 0.000 0.439 185 L N -0.310 120.840 121.223 -0.121 0.000 2.093 185 L HA -0.112 4.229 4.340 0.002 0.000 0.208 185 L C 2.254 179.061 176.870 -0.105 0.000 1.085 185 L CA 1.037 55.804 54.840 -0.122 0.000 0.755 185 L CB -0.500 41.468 42.059 -0.150 0.000 0.904 185 L HN 0.161 nan 8.230 nan 0.000 0.435 186 A N 0.309 123.067 122.820 -0.103 0.000 1.865 186 A HA -0.278 4.043 4.320 0.002 0.000 0.217 186 A C 1.896 179.433 177.584 -0.078 0.000 1.191 186 A CA 2.195 54.174 52.037 -0.096 0.000 0.623 186 A CB -0.667 18.280 19.000 -0.090 0.000 0.826 186 A HN 0.354 nan 8.150 nan 0.000 0.444 187 D N -0.643 119.717 120.400 -0.067 0.000 2.126 187 D HA -0.237 4.404 4.640 0.002 0.000 0.190 187 D C 1.932 178.204 176.300 -0.046 0.000 1.001 187 D CA 1.827 55.796 54.000 -0.052 0.000 0.841 187 D CB -0.489 40.282 40.800 -0.048 0.000 0.949 187 D HN 0.544 nan 8.370 nan 0.000 0.446 188 M N 0.146 119.711 119.600 -0.058 0.000 2.065 188 M HA -0.187 4.294 4.480 0.002 0.000 0.259 188 M C 2.219 178.506 176.300 -0.022 0.000 1.071 188 M CA 1.502 56.766 55.300 -0.060 0.000 1.109 188 M CB -0.198 32.340 32.600 -0.104 0.000 1.313 188 M HN -0.038 nan 8.290 nan 0.000 0.408 189 I N 0.626 121.177 120.570 -0.032 0.000 2.118 189 I HA -0.375 3.796 4.170 0.002 0.000 0.241 189 I C 2.361 178.492 176.117 0.023 0.000 1.070 189 I CA 1.712 63.023 61.300 0.019 0.000 1.327 189 I CB -0.526 37.452 38.000 -0.037 0.000 1.034 189 I HN 0.386 nan 8.210 nan 0.000 0.405 190 I N -0.111 120.441 120.570 -0.031 0.000 2.208 190 I HA -0.287 3.884 4.170 0.002 0.000 0.245 190 I C 2.473 178.579 176.117 -0.019 0.000 1.097 190 I CA 1.340 62.615 61.300 -0.042 0.000 1.363 190 I CB -0.391 37.576 38.000 -0.055 0.000 1.051 190 I HN 0.057 nan 8.210 nan 0.000 0.413 191 V N -0.229 119.685 119.914 -0.000 0.000 2.379 191 V HA -0.282 3.839 4.120 0.002 0.000 0.245 191 V C 2.264 178.380 176.094 0.037 0.000 1.044 191 V CA 1.594 63.898 62.300 0.006 0.000 1.036 191 V CB -0.756 31.068 31.823 0.002 0.000 0.664 191 V HN 0.366 nan 8.190 nan 0.000 0.453 192 Y N 0.925 121.170 120.300 -0.092 0.000 2.151 192 Y HA -0.251 4.300 4.550 0.002 0.000 0.284 192 Y C 2.352 178.184 175.900 -0.113 0.000 1.166 192 Y CA 1.883 59.916 58.100 -0.113 0.000 1.163 192 Y CB -0.456 37.930 38.460 -0.124 0.000 0.974 192 Y HN 0.063 nan 8.280 nan 0.000 0.511 193 V N 0.246 120.097 119.914 -0.105 0.000 2.379 193 V HA -0.252 3.869 4.120 0.002 0.000 0.245 193 V C 2.316 178.324 176.094 -0.144 0.000 1.044 193 V CA 2.057 64.249 62.300 -0.179 0.000 1.036 193 V CB -0.510 31.262 31.823 -0.085 0.000 0.664 193 V HN 0.277 nan 8.190 nan 0.000 0.453 194 K N 0.247 120.593 120.400 -0.089 0.000 2.103 194 K HA -0.160 4.161 4.320 0.002 0.000 0.207 194 K C 2.261 178.808 176.600 -0.089 0.000 1.048 194 K CA 1.490 57.734 56.287 -0.072 0.000 0.930 194 K CB -0.363 32.108 32.500 -0.047 0.000 0.716 194 K HN 0.482 nan 8.250 nan 0.000 0.444 195 A N 1.346 124.102 122.820 -0.107 0.000 1.930 195 A HA -0.205 4.116 4.320 0.002 0.000 0.217 195 A C 1.991 179.479 177.584 -0.161 0.000 1.175 195 A CA 1.232 53.199 52.037 -0.117 0.000 0.627 195 A CB -0.342 18.595 19.000 -0.107 0.000 0.815 195 A HN 0.316 nan 8.150 nan 0.000 0.443 196 Q N -0.531 119.129 119.800 -0.233 0.000 2.119 196 Q HA -0.080 4.261 4.340 0.002 0.000 0.201 196 Q C 1.990 177.900 176.000 -0.150 0.000 0.972 196 Q CA 1.418 57.076 55.803 -0.241 0.000 0.847 196 Q CB -0.310 28.225 28.738 -0.338 0.000 0.903 196 Q HN 0.747 nan 8.270 nan 0.000 0.433 197 I N 0.854 121.352 120.570 -0.120 0.000 2.179 197 I HA -0.288 3.883 4.170 0.002 0.000 0.242 197 I C 2.508 178.585 176.117 -0.068 0.000 1.088 197 I CA 1.157 62.411 61.300 -0.077 0.000 1.357 197 I CB -0.267 37.698 38.000 -0.057 0.000 1.051 197 I HN 0.125 nan 8.210 nan 0.000 0.409 198 K N 1.380 121.737 120.400 -0.071 0.000 2.103 198 K HA -0.209 4.112 4.320 0.002 0.000 0.207 198 K C 2.087 178.649 176.600 -0.063 0.000 1.048 198 K CA 1.649 57.900 56.287 -0.060 0.000 0.930 198 K CB -0.133 32.333 32.500 -0.057 0.000 0.716 198 K HN 0.327 nan 8.250 nan 0.000 0.444 199 A N -0.453 122.321 122.820 -0.077 0.000 2.119 199 A HA 0.091 4.412 4.320 0.002 0.000 0.217 199 A C 1.514 179.059 177.584 -0.065 0.000 1.153 199 A CA 1.408 53.400 52.037 -0.074 0.000 0.692 199 A CB -0.217 18.725 19.000 -0.096 0.000 0.799 199 A HN 0.610 nan 8.150 nan 0.000 0.458 200 G N -2.938 105.824 108.800 -0.064 0.000 2.370 200 G HA2 0.269 4.230 3.960 0.002 0.000 0.174 200 G HA3 0.269 4.230 3.960 0.002 0.000 0.174 200 G C 0.320 175.196 174.900 -0.040 0.000 1.002 200 G CA -0.022 45.048 45.100 -0.050 0.000 0.730 200 G HN 1.339 nan 8.290 nan 0.000 0.497 201 A N 0.495 123.284 122.820 -0.053 0.000 2.520 201 A HA 0.575 4.896 4.320 0.002 0.000 0.245 201 A C 1.071 178.647 177.584 -0.013 0.000 1.072 201 A CA 1.096 53.108 52.037 -0.042 0.000 0.761 201 A CB 0.252 19.210 19.000 -0.070 0.000 1.004 201 A HN 0.337 nan 8.150 nan 0.000 0.499 202 K N 0.686 121.098 120.400 0.020 0.000 2.374 202 K HA 0.402 4.723 4.320 0.002 0.000 0.196 202 K C 0.226 176.878 176.600 0.087 0.000 1.023 202 K CA 0.814 57.136 56.287 0.058 0.000 1.103 202 K CB 0.359 32.926 32.500 0.111 0.000 0.848 202 K HN 0.840 nan 8.250 nan 0.000 0.528 203 A N 0.662 123.525 122.820 0.073 0.000 2.610 203 A HA 0.620 4.941 4.320 0.002 0.000 0.291 203 A C -1.779 175.840 177.584 0.060 0.000 1.086 203 A CA -0.752 51.349 52.037 0.105 0.000 0.677 203 A CB 1.322 20.476 19.000 0.256 0.000 1.278 203 A HN -0.025 nan 8.150 nan 0.000 0.414 204 I N 0.881 121.499 120.570 0.080 0.000 2.533 204 I HA 0.428 4.599 4.170 0.002 0.000 0.290 204 I C -0.331 175.849 176.117 0.105 0.000 1.056 204 I CA -0.141 61.205 61.300 0.077 0.000 1.057 204 I CB 1.624 39.660 38.000 0.061 0.000 1.240 204 I HN 0.908 nan 8.210 nan 0.000 0.423 205 Q N 5.594 125.457 119.800 0.104 0.000 2.293 205 Q HA 0.551 4.892 4.340 0.002 0.000 0.261 205 Q C -1.333 174.671 176.000 0.007 0.000 0.960 205 Q CA -0.579 55.227 55.803 0.006 0.000 0.882 205 Q CB 1.833 30.492 28.738 -0.131 0.000 1.275 205 Q HN 0.432 nan 8.270 nan 0.000 0.445 206 I N 4.809 125.365 120.570 -0.024 0.000 2.321 206 I HA 0.243 4.414 4.170 0.002 0.000 0.291 206 I C -0.683 175.379 176.117 -0.091 0.000 0.998 206 I CA -0.342 60.982 61.300 0.039 0.000 1.227 206 I CB 0.367 38.418 38.000 0.085 0.000 1.368 206 I HN 0.666 nan 8.210 nan 0.000 0.466 207 F N 4.423 124.478 119.950 0.176 0.000 2.371 207 F HA 0.217 4.745 4.527 0.002 0.000 0.363 207 F C 0.826 176.668 175.800 0.070 0.000 1.122 207 F CA -0.379 57.715 58.000 0.157 0.000 1.129 207 F CB 0.702 39.786 39.000 0.140 0.000 1.173 207 F HN 0.353 nan 8.300 nan 0.000 0.489 208 D N 2.105 122.606 120.400 0.169 0.000 2.622 208 D HA 0.157 4.798 4.640 0.002 0.000 0.262 208 D C 1.002 177.389 176.300 0.145 0.000 1.189 208 D CA 0.128 54.203 54.000 0.125 0.000 0.985 208 D CB 0.597 41.445 40.800 0.081 0.000 0.994 208 D HN 0.361 nan 8.370 nan 0.000 0.513 209 S N 0.875 116.594 115.700 0.033 0.000 2.387 209 S HA -0.153 4.318 4.470 0.002 0.000 0.230 209 S C 0.845 175.608 174.600 0.271 0.000 1.035 209 S CA 0.901 59.115 58.200 0.024 0.000 1.014 209 S CB 0.068 63.026 63.200 -0.402 0.000 0.836 209 S HN 0.603 nan 8.310 nan 0.000 0.466 210 W N -0.513 120.899 121.300 0.187 0.000 2.684 210 W HA 0.526 5.187 4.660 0.002 0.000 0.381 210 W C 1.315 177.986 176.519 0.254 0.000 0.975 210 W CA -1.310 56.151 57.345 0.192 0.000 1.789 210 W CB -1.209 28.239 29.460 -0.020 0.000 1.161 210 W HN 0.031 nan 8.180 nan 0.000 0.564 211 V N 1.201 121.320 119.914 0.343 0.000 2.759 211 V HA -0.081 4.040 4.120 0.002 0.000 0.256 211 V C 2.148 178.218 176.094 -0.040 0.000 1.080 211 V CA 2.474 64.752 62.300 -0.037 0.000 1.101 211 V CB -0.576 31.337 31.823 0.151 0.000 0.698 211 V HN 0.184 nan 8.190 nan 0.000 0.477 212 G N -0.515 108.327 108.800 0.071 0.000 2.501 212 G HA2 -0.195 3.766 3.960 0.002 0.000 0.220 212 G HA3 -0.195 3.766 3.960 0.002 0.000 0.220 212 G C 1.590 176.596 174.900 0.178 0.000 1.114 212 G CA 0.756 45.905 45.100 0.082 0.000 0.757 212 G HN 0.699 nan 8.290 nan 0.000 0.559 213 A N -0.772 122.139 122.820 0.152 0.000 2.178 213 A HA 0.315 4.636 4.320 0.002 0.000 0.218 213 A C 0.737 178.380 177.584 0.099 0.000 1.157 213 A CA 0.544 52.674 52.037 0.156 0.000 0.689 213 A CB -0.089 19.085 19.000 0.289 0.000 0.787 213 A HN 0.273 nan 8.150 nan 0.000 0.465 214 L N 0.538 121.797 121.223 0.060 0.000 2.331 214 L HA 0.354 4.695 4.340 0.002 0.000 0.275 214 L C 0.197 177.189 176.870 0.202 0.000 1.022 214 L CA -0.714 54.171 54.840 0.074 0.000 0.812 214 L CB 1.399 43.447 42.059 -0.019 0.000 1.257 214 L HN 0.465 nan 8.230 nan 0.000 0.435 215 N N 0.923 119.722 118.700 0.165 0.000 2.379 215 N HA 0.069 4.810 4.740 0.002 0.000 0.260 215 N C 0.534 176.163 175.510 0.198 0.000 1.254 215 N CA -0.405 52.754 53.050 0.183 0.000 0.958 215 N CB 0.186 38.729 38.487 0.093 0.000 1.208 215 N HN 0.661 nan 8.380 nan 0.000 0.532 216 Q N -0.356 119.546 119.800 0.171 0.000 2.112 216 Q HA -0.233 4.108 4.340 0.002 0.000 0.206 216 Q C 1.649 177.752 176.000 0.172 0.000 0.987 216 Q CA 2.204 58.082 55.803 0.126 0.000 0.858 216 Q CB -0.442 28.337 28.738 0.069 0.000 0.905 216 Q HN 0.772 nan 8.270 nan 0.000 0.420 217 A N 0.902 123.806 122.820 0.140 0.000 1.877 217 A HA -0.200 4.121 4.320 0.002 0.000 0.216 217 A C 1.673 179.358 177.584 0.169 0.000 1.186 217 A CA 1.811 53.925 52.037 0.129 0.000 0.620 217 A CB -0.580 18.479 19.000 0.099 0.000 0.822 217 A HN 0.468 nan 8.150 nan 0.000 0.443 218 D N -2.136 118.400 120.400 0.226 0.000 2.269 218 D HA -0.078 4.562 4.640 0.002 0.000 0.208 218 D C 1.522 178.011 176.300 0.315 0.000 0.963 218 D CA 0.907 55.104 54.000 0.328 0.000 0.864 218 D CB -0.287 40.693 40.800 0.300 0.000 0.936 218 D HN 0.613 nan 8.370 nan 0.000 0.505 219 Y N 1.637 122.017 120.300 0.133 0.000 2.184 219 Y HA -0.087 4.464 4.550 0.002 0.000 0.290 219 Y C 2.194 178.171 175.900 0.128 0.000 1.129 219 Y CA 1.468 59.638 58.100 0.118 0.000 1.144 219 Y CB 0.112 38.618 38.460 0.076 0.000 0.995 219 Y HN -0.197 nan 8.280 nan 0.000 0.513 220 R N -1.007 119.601 120.500 0.181 0.000 2.148 220 R HA -0.104 4.237 4.340 0.002 0.000 0.227 220 R C 2.002 178.289 176.300 -0.023 0.000 1.103 220 R CA 1.701 57.850 56.100 0.081 0.000 0.983 220 R CB -0.400 29.964 30.300 0.107 0.000 0.874 220 R HN 0.314 nan 8.270 nan 0.000 0.451 221 T N -0.458 114.061 114.554 -0.058 0.000 2.770 221 T HA -0.073 4.278 4.350 0.002 0.000 0.258 221 T C 1.165 175.677 174.700 -0.315 0.000 1.039 221 T CA 1.211 63.148 62.100 -0.272 0.000 1.143 221 T CB -0.145 68.426 68.868 -0.495 0.000 0.866 221 T HN 0.271 nan 8.240 nan 0.000 0.428 222 Y N -0.288 120.011 120.300 -0.001 0.000 2.481 222 Y HA 0.369 4.920 4.550 0.002 0.000 0.258 222 Y C 1.779 177.769 175.900 0.150 0.000 1.103 222 Y CA -0.212 57.938 58.100 0.082 0.000 1.287 222 Y CB 0.477 38.913 38.460 -0.040 0.000 1.108 222 Y HN 0.133 nan 8.280 nan 0.000 0.529 223 I N -1.524 119.055 120.570 0.015 0.000 4.398 223 I HA 0.020 4.191 4.170 0.002 0.000 0.310 223 I C 1.921 177.829 176.117 -0.349 0.000 1.232 223 I CA 0.297 61.492 61.300 -0.175 0.000 1.312 223 I CB -0.670 37.082 38.000 -0.414 0.000 1.347 223 I HN -0.030 nan 8.210 nan 0.000 0.454 224 K N 1.798 121.915 120.400 -0.471 0.000 2.032 224 K HA -0.148 4.173 4.320 0.002 0.000 0.209 224 K C -0.517 176.062 176.600 -0.035 0.000 1.048 224 K CA 1.967 58.140 56.287 -0.191 0.000 0.927 224 K CB -0.765 31.725 32.500 -0.017 0.000 0.712 224 K HN 0.169 nan 8.250 nan 0.000 0.441 225 P HA -0.192 nan 4.420 nan 0.000 0.213 225 P C 1.547 178.847 177.300 0.001 0.000 1.170 225 P CA 0.993 64.094 63.100 0.001 0.000 0.902 225 P CB -0.064 31.637 31.700 0.002 0.000 0.789 226 V N -1.177 118.732 119.914 -0.009 0.000 2.490 226 V HA -0.234 3.887 4.120 0.002 0.000 0.250 226 V C 2.099 178.164 176.094 -0.049 0.000 1.061 226 V CA 1.849 64.133 62.300 -0.027 0.000 1.064 226 V CB -0.997 30.807 31.823 -0.030 0.000 0.670 226 V HN -0.028 nan 8.190 nan 0.000 0.461 227 M N 0.112 119.694 119.600 -0.029 0.000 2.132 227 M HA -0.107 4.374 4.480 0.002 0.000 0.263 227 M C 2.087 178.429 176.300 0.070 0.000 1.065 227 M CA 2.135 57.423 55.300 -0.020 0.000 1.122 227 M CB -2.085 30.584 32.600 0.114 0.000 1.365 227 M HN 0.538 nan 8.290 nan 0.000 0.411 228 N N 0.718 119.485 118.700 0.112 0.000 2.094 228 N HA -0.196 4.545 4.740 0.002 0.000 0.191 228 N C 1.792 177.343 175.510 0.069 0.000 1.023 228 N CA 1.559 54.685 53.050 0.125 0.000 0.857 228 N CB -0.155 38.383 38.487 0.086 0.000 1.013 228 N HN 0.287 nan 8.380 nan 0.000 0.426 229 R N 0.174 120.681 120.500 0.013 0.000 2.080 229 R HA -0.089 4.252 4.340 0.002 0.000 0.236 229 R C 2.160 178.431 176.300 -0.049 0.000 1.137 229 R CA 1.619 57.709 56.100 -0.016 0.000 0.943 229 R CB -0.391 29.890 30.300 -0.033 0.000 0.846 229 R HN 0.331 nan 8.270 nan 0.000 0.431 230 I N -0.023 120.469 120.570 -0.131 0.000 2.142 230 I HA -0.298 3.873 4.170 0.002 0.000 0.240 230 I C 1.995 177.967 176.117 -0.242 0.000 1.078 230 I CA 1.585 62.731 61.300 -0.258 0.000 1.343 230 I CB -0.331 37.400 38.000 -0.449 0.000 1.046 230 I HN 0.176 nan 8.210 nan 0.000 0.405 231 F N 0.377 120.313 119.950 -0.023 0.000 2.325 231 F HA -0.140 4.388 4.527 0.002 0.000 0.299 231 F C 2.701 178.490 175.800 -0.019 0.000 1.090 231 F CA 0.793 58.779 58.000 -0.024 0.000 1.392 231 F CB -0.351 38.632 39.000 -0.029 0.000 1.053 231 F HN -0.029 nan 8.300 nan 0.000 0.521 232 S N -0.462 115.317 115.700 0.132 0.000 2.368 232 S HA -0.141 4.330 4.470 0.002 0.000 0.224 232 S C 1.922 176.546 174.600 0.039 0.000 1.029 232 S CA 0.967 59.211 58.200 0.073 0.000 0.988 232 S CB -0.179 63.051 63.200 0.050 0.000 0.838 232 S HN 0.297 nan 8.310 nan 0.000 0.462 233 E N 0.861 121.069 120.200 0.015 0.000 2.216 233 E HA 0.084 4.435 4.350 0.002 0.000 0.192 233 E C 1.779 178.379 176.600 0.000 0.000 0.988 233 E CA 0.472 56.870 56.400 -0.002 0.000 0.834 233 E CB -0.066 29.621 29.700 -0.022 0.000 0.772 233 E HN 0.454 nan 8.360 nan 0.000 0.479 234 L N -0.246 120.983 121.223 0.010 0.000 2.446 234 L HA 0.101 4.442 4.340 0.002 0.000 0.219 234 L C 2.236 179.134 176.870 0.047 0.000 1.116 234 L CA 0.392 55.243 54.840 0.019 0.000 0.844 234 L CB -0.127 41.938 42.059 0.010 0.000 0.970 234 L HN -0.016 nan 8.230 nan 0.000 0.457 235 A N 0.127 122.986 122.820 0.064 0.000 2.119 235 A HA -0.141 4.180 4.320 0.002 0.000 0.217 235 A C 2.152 179.751 177.584 0.025 0.000 1.153 235 A CA 1.031 53.099 52.037 0.053 0.000 0.692 235 A CB -0.215 18.818 19.000 0.055 0.000 0.799 235 A HN 0.280 nan 8.150 nan 0.000 0.458 236 K N 0.024 120.435 120.400 0.018 0.000 2.362 236 K HA -0.070 4.251 4.320 0.002 0.000 0.200 236 K C 1.013 177.615 176.600 0.002 0.000 1.046 236 K CA 0.934 57.225 56.287 0.007 0.000 0.952 236 K CB 0.042 32.543 32.500 0.003 0.000 0.753 236 K HN 0.445 nan 8.250 nan 0.000 0.466 237 E N 0.709 120.911 120.200 0.003 0.000 2.482 237 E HA -0.057 4.294 4.350 0.002 0.000 0.196 237 E C -0.054 176.545 176.600 -0.002 0.000 1.047 237 E CA 0.178 56.576 56.400 -0.003 0.000 0.869 237 E CB -0.117 29.580 29.700 -0.006 0.000 0.836 237 E HN 0.224 nan 8.360 nan 0.000 0.520 238 N N 0.351 119.053 118.700 0.003 0.000 2.735 238 N HA -0.149 4.592 4.740 0.002 0.000 0.248 238 N C -0.246 175.267 175.510 0.004 0.000 1.083 238 N CA 1.066 54.117 53.050 0.002 0.000 0.703 238 N CB -1.883 36.602 38.487 -0.004 0.000 1.005 238 N HN 0.176 nan 8.380 nan 0.000 0.550 239 V N -3.230 116.691 119.914 0.012 0.000 2.715 239 V HA 0.779 4.900 4.120 0.002 0.000 0.310 239 V C -2.258 173.852 176.094 0.027 0.000 1.054 239 V CA -2.173 60.140 62.300 0.021 0.000 0.928 239 V CB 2.028 33.865 31.823 0.024 0.000 1.007 239 V HN -0.203 nan 8.190 nan 0.000 0.437 240 P HA 0.316 nan 4.420 nan 0.000 0.264 240 P C -0.922 176.407 177.300 0.049 0.000 1.193 240 P CA 0.362 63.470 63.100 0.013 0.000 0.763 240 P CB 0.232 31.921 31.700 -0.018 0.000 0.810 241 L N 4.641 125.886 121.223 0.036 0.000 2.333 241 L HA 0.538 4.879 4.340 0.002 0.000 0.280 241 L C 0.039 176.921 176.870 0.020 0.000 1.004 241 L CA -0.543 54.342 54.840 0.076 0.000 0.820 241 L CB 1.083 43.224 42.059 0.136 0.000 1.247 241 L HN 0.236 nan 8.230 nan 0.000 0.416 242 I N 3.331 123.947 120.570 0.075 0.000 2.646 242 I HA 0.599 4.770 4.170 0.002 0.000 0.299 242 I C -0.448 175.685 176.117 0.026 0.000 1.036 242 I CA -0.499 60.832 61.300 0.052 0.000 1.074 242 I CB 2.282 40.360 38.000 0.131 0.000 1.258 242 I HN 0.595 nan 8.210 nan 0.000 0.430 243 M N 6.246 125.833 119.600 -0.022 0.000 2.326 243 M HA 0.562 5.043 4.480 0.002 0.000 0.292 243 M C -2.141 174.193 176.300 0.056 0.000 1.081 243 M CA -0.417 54.816 55.300 -0.110 0.000 0.919 243 M CB 1.979 34.358 32.600 -0.369 0.000 1.634 243 M HN 0.564 nan 8.290 nan 0.000 0.451 244 F N 3.244 123.135 119.950 -0.098 0.000 2.588 244 F HA 0.930 5.458 4.527 0.002 0.000 0.310 244 F C -0.875 175.082 175.800 0.261 0.000 1.082 244 F CA -0.240 57.863 58.000 0.171 0.000 0.929 244 F CB 2.348 41.410 39.000 0.102 0.000 1.254 244 F HN 0.600 nan 8.300 nan 0.000 0.455 245 G N 3.697 112.112 108.800 -0.643 0.000 2.766 245 G HA2 0.479 4.440 3.960 0.002 0.000 0.297 245 G HA3 0.479 4.440 3.960 0.002 0.000 0.297 245 G C -2.187 172.166 174.900 -0.912 0.000 1.431 245 G CA -0.737 44.095 45.100 -0.446 0.000 1.042 245 G HN 0.786 nan 8.290 nan 0.000 0.542 246 V N 1.844 121.409 119.914 -0.581 0.000 2.811 246 V HA 0.554 4.675 4.120 0.002 0.000 0.302 246 V C 1.488 177.426 176.094 -0.260 0.000 1.063 246 V CA 1.786 63.839 62.300 -0.412 0.000 1.088 246 V CB 1.220 32.832 31.823 -0.352 0.000 0.982 246 V HN 2.511 nan 8.190 nan 0.000 0.485 247 G N 4.291 112.900 108.800 -0.318 0.000 2.176 247 G HA2 -0.092 3.869 3.960 0.002 0.000 0.252 247 G HA3 -0.092 3.869 3.960 0.002 0.000 0.252 247 G C 0.394 175.212 174.900 -0.137 0.000 1.024 247 G CA 0.276 45.246 45.100 -0.217 0.000 0.755 247 G HN 1.991 nan 8.290 nan 0.000 0.507 248 A N -0.639 121.990 122.820 -0.319 0.000 2.610 248 A HA 0.733 5.054 4.320 0.002 0.000 0.291 248 A C 1.843 178.967 177.584 -0.766 0.000 1.116 248 A CA 1.383 53.081 52.037 -0.565 0.000 0.963 248 A CB 0.076 18.699 19.000 -0.629 0.000 1.220 248 A HN 0.708 nan 8.150 nan 0.000 0.530 249 S N 0.904 116.341 115.700 -0.438 0.000 2.383 249 S HA -0.184 4.287 4.470 0.002 0.000 0.229 249 S C 1.875 176.253 174.600 -0.371 0.000 1.030 249 S CA 1.689 59.660 58.200 -0.382 0.000 1.002 249 S CB -0.548 62.506 63.200 -0.243 0.000 0.829 249 S HN 0.935 nan 8.310 nan 0.000 0.467 250 H N 0.520 119.383 119.070 -0.344 0.000 2.567 250 H HA 0.149 4.706 4.556 0.002 0.000 0.276 250 H C 1.222 176.341 175.328 -0.348 0.000 1.016 250 H CA 0.618 56.497 56.048 -0.282 0.000 1.186 250 H CB -0.408 29.228 29.762 -0.210 0.000 1.351 250 H HN 0.389 nan 8.280 nan 0.000 0.605 251 L N -0.177 120.481 121.223 -0.943 0.000 2.766 251 L HA 0.356 4.697 4.340 0.002 0.000 0.242 251 L C 2.481 178.747 176.870 -1.006 0.000 1.136 251 L CA 0.364 54.596 54.840 -1.013 0.000 0.933 251 L CB 0.157 41.386 42.059 -1.383 0.000 1.241 251 L HN 0.209 nan 8.230 nan 0.000 0.522 252 A N 1.024 123.367 122.820 -0.795 0.000 1.908 252 A HA -0.121 4.200 4.320 0.002 0.000 0.218 252 A C 2.330 179.778 177.584 -0.226 0.000 1.181 252 A CA 1.974 53.672 52.037 -0.564 0.000 0.627 252 A CB -0.952 17.821 19.000 -0.379 0.000 0.818 252 A HN 0.405 nan 8.150 nan 0.000 0.445 253 G N -0.482 108.208 108.800 -0.184 0.000 2.422 253 G HA2 -0.218 3.743 3.960 0.002 0.000 0.218 253 G HA3 -0.218 3.743 3.960 0.002 0.000 0.218 253 G C 1.193 176.127 174.900 0.056 0.000 1.146 253 G CA 1.102 46.171 45.100 -0.052 0.000 0.769 253 G HN 0.549 nan 8.290 nan 0.000 0.547 254 D N -0.147 120.261 120.400 0.013 0.000 2.149 254 D HA -0.083 4.558 4.640 0.002 0.000 0.201 254 D C 2.104 178.593 176.300 0.316 0.000 0.972 254 D CA 0.609 54.702 54.000 0.154 0.000 0.835 254 D CB -0.092 40.805 40.800 0.161 0.000 0.966 254 D HN 0.375 nan 8.370 nan 0.000 0.476 255 W N 0.968 122.264 121.300 -0.007 0.000 2.388 255 W HA -0.099 4.562 4.660 0.002 0.000 0.294 255 W C 2.321 178.830 176.519 -0.017 0.000 1.212 255 W CA 0.365 57.706 57.345 -0.006 0.000 1.271 255 W CB -1.428 27.991 29.460 -0.068 0.000 1.126 255 W HN 0.247 nan 8.180 nan 0.000 0.535 256 H N 0.185 119.347 119.070 0.154 0.000 2.456 256 H HA -0.133 4.424 4.556 0.002 0.000 0.296 256 H C 1.567 176.919 175.328 0.039 0.000 1.079 256 H CA 2.157 58.240 56.048 0.059 0.000 1.322 256 H CB -0.151 29.628 29.762 0.029 0.000 1.388 256 H HN -0.112 nan 8.280 nan 0.000 0.538 257 D N 0.120 120.586 120.400 0.110 0.000 2.183 257 D HA -0.045 4.596 4.640 0.002 0.000 0.203 257 D C 0.571 176.879 176.300 0.013 0.000 0.969 257 D CA 0.374 54.408 54.000 0.056 0.000 0.842 257 D CB -0.112 40.755 40.800 0.111 0.000 0.957 257 D HN 0.352 nan 8.370 nan 0.000 0.484 258 L N 1.998 123.241 121.223 0.033 0.000 2.483 258 L HA 0.071 4.412 4.340 0.002 0.000 0.275 258 L C -1.683 175.126 176.870 -0.103 0.000 1.220 258 L CA -1.172 53.675 54.840 0.012 0.000 0.833 258 L CB -0.092 41.986 42.059 0.032 0.000 1.102 258 L HN -0.122 nan 8.230 nan 0.000 0.490 259 P HA 0.109 nan 4.420 nan 0.000 0.228 259 P C -0.808 176.406 177.300 -0.144 0.000 1.748 259 P CA -0.246 62.820 63.100 -0.057 0.000 0.909 259 P CB -0.394 31.327 31.700 0.035 0.000 1.882 260 L N -2.422 118.558 121.223 -0.406 0.000 2.448 260 L HA 0.576 4.917 4.340 0.002 0.000 0.258 260 L C 0.939 177.658 176.870 -0.252 0.000 1.104 260 L CA 0.029 54.559 54.840 -0.518 0.000 0.800 260 L CB 0.038 41.490 42.059 -1.011 0.000 1.241 260 L HN -0.283 nan 8.230 nan 0.000 0.472 261 D N -0.680 119.618 120.400 -0.170 0.000 2.422 261 D HA 0.177 4.818 4.640 0.002 0.000 0.218 261 D C -0.237 176.027 176.300 -0.059 0.000 1.047 261 D CA 0.823 54.766 54.000 -0.096 0.000 0.885 261 D CB 1.198 41.962 40.800 -0.060 0.000 1.035 261 D HN 0.266 nan 8.370 nan 0.000 0.502 262 V N 2.020 121.906 119.914 -0.048 0.000 2.577 262 V HA 0.236 4.357 4.120 0.002 0.000 0.303 262 V C -0.115 176.019 176.094 0.067 0.000 1.042 262 V CA -0.827 61.490 62.300 0.028 0.000 0.872 262 V CB 2.672 34.529 31.823 0.056 0.000 0.998 262 V HN -0.230 nan 8.190 nan 0.000 0.423 263 V N 3.897 123.891 119.914 0.133 0.000 2.368 263 V HA 0.509 4.630 4.120 0.002 0.000 0.266 263 V C 1.038 177.280 176.094 0.246 0.000 1.045 263 V CA -0.227 62.202 62.300 0.215 0.000 0.899 263 V CB 1.288 33.245 31.823 0.225 0.000 1.006 263 V HN 0.973 nan 8.190 nan 0.000 0.470 264 G N 5.733 114.734 108.800 0.335 0.000 2.364 264 G HA2 0.528 4.489 3.960 0.002 0.000 0.267 264 G HA3 0.528 4.489 3.960 0.002 0.000 0.267 264 G C -0.596 174.573 174.900 0.448 0.000 1.233 264 G CA -0.364 44.992 45.100 0.426 0.000 0.885 264 G HN 0.613 nan 8.290 nan 0.000 0.490 265 L N 2.502 123.935 121.223 0.350 0.000 2.329 265 L HA 0.372 4.713 4.340 0.002 0.000 0.279 265 L C 0.136 177.217 176.870 0.352 0.000 1.014 265 L CA -1.264 53.714 54.840 0.229 0.000 0.814 265 L CB 1.832 43.965 42.059 0.123 0.000 1.257 265 L HN 0.655 nan 8.230 nan 0.000 0.424 266 D N 0.760 121.291 120.400 0.217 0.000 2.447 266 D HA -0.029 4.612 4.640 0.002 0.000 0.265 266 D C 0.765 177.146 176.300 0.134 0.000 1.250 266 D CA -0.553 53.589 54.000 0.237 0.000 1.046 266 D CB 0.448 41.191 40.800 -0.095 0.000 1.095 266 D HN 0.630 nan 8.370 nan 0.000 0.555 267 W N -0.862 120.491 121.300 0.087 0.000 2.825 267 W HA 0.175 4.836 4.660 0.002 0.000 0.243 267 W C 1.206 177.741 176.519 0.026 0.000 1.293 267 W CA -0.295 57.082 57.345 0.053 0.000 1.403 267 W CB -0.200 29.293 29.460 0.054 0.000 1.134 267 W HN 0.128 nan 8.180 nan 0.000 0.666 268 R N 0.514 120.752 120.500 -0.436 0.000 2.317 268 R HA 0.210 4.551 4.340 0.002 0.000 0.208 268 R C -0.336 175.865 176.300 -0.164 0.000 0.914 268 R CA 0.052 55.959 56.100 -0.321 0.000 1.060 268 R CB -0.098 29.928 30.300 -0.456 0.000 1.015 268 R HN 0.115 nan 8.270 nan 0.000 0.498 269 L N 0.466 121.616 121.223 -0.122 0.000 2.377 269 L HA 0.526 4.867 4.340 0.002 0.000 0.270 269 L C 0.073 176.925 176.870 -0.030 0.000 0.991 269 L CA -0.653 54.135 54.840 -0.086 0.000 0.851 269 L CB 1.206 43.192 42.059 -0.122 0.000 1.218 269 L HN 0.079 nan 8.230 nan 0.000 0.420 270 G N 3.857 112.647 108.800 -0.016 0.000 2.667 270 G HA2 0.239 4.200 3.960 0.002 0.000 0.250 270 G HA3 0.239 4.200 3.960 0.002 0.000 0.250 270 G C 0.957 175.849 174.900 -0.013 0.000 1.212 270 G CA -0.290 44.812 45.100 0.004 0.000 0.874 270 G HN 0.734 nan 8.290 nan 0.000 0.561 271 I N -0.172 120.388 120.570 -0.017 0.000 2.162 271 I HA -0.101 4.070 4.170 0.002 0.000 0.238 271 I C 2.281 178.363 176.117 -0.058 0.000 1.076 271 I CA 1.050 62.321 61.300 -0.047 0.000 1.353 271 I CB -0.235 37.698 38.000 -0.112 0.000 1.063 271 I HN 0.352 nan 8.210 nan 0.000 0.408 272 D N 0.833 121.199 120.400 -0.058 0.000 2.106 272 D HA -0.263 4.378 4.640 0.002 0.000 0.191 272 D C 1.974 178.246 176.300 -0.046 0.000 0.997 272 D CA 1.482 55.452 54.000 -0.050 0.000 0.834 272 D CB -0.359 40.418 40.800 -0.039 0.000 0.956 272 D HN 0.343 nan 8.370 nan 0.000 0.448 273 E N 0.239 120.414 120.200 -0.042 0.000 2.065 273 E HA -0.288 4.063 4.350 0.002 0.000 0.201 273 E C 1.970 178.534 176.600 -0.061 0.000 1.016 273 E CA 1.555 57.927 56.400 -0.046 0.000 0.818 273 E CB -0.130 29.545 29.700 -0.041 0.000 0.749 273 E HN 0.219 nan 8.360 nan 0.000 0.453 274 A N 0.642 123.424 122.820 -0.064 0.000 1.940 274 A HA -0.202 4.119 4.320 0.002 0.000 0.219 274 A C 2.144 179.671 177.584 -0.096 0.000 1.176 274 A CA 1.736 53.723 52.037 -0.083 0.000 0.631 274 A CB -0.439 18.521 19.000 -0.067 0.000 0.814 274 A HN 0.125 nan 8.150 nan 0.000 0.446 275 R N 0.484 120.939 120.500 -0.075 0.000 2.075 275 R HA -0.082 4.259 4.340 0.002 0.000 0.232 275 R C 2.618 178.875 176.300 -0.071 0.000 1.126 275 R CA 1.691 57.747 56.100 -0.073 0.000 0.963 275 R CB -0.763 29.506 30.300 -0.052 0.000 0.858 275 R HN 0.701 nan 8.270 nan 0.000 0.435 276 S N 0.233 115.897 115.700 -0.060 0.000 2.442 276 S HA -0.098 4.373 4.470 0.002 0.000 0.236 276 S C 1.406 175.969 174.600 -0.061 0.000 1.007 276 S CA 0.985 59.153 58.200 -0.052 0.000 0.965 276 S CB -0.084 63.090 63.200 -0.042 0.000 0.773 276 S HN 0.216 nan 8.310 nan 0.000 0.504 277 K N 0.506 120.858 120.400 -0.081 0.000 2.417 277 K HA 0.280 4.601 4.320 0.002 0.000 0.196 277 K C 1.139 177.666 176.600 -0.121 0.000 1.023 277 K CA 0.373 56.605 56.287 -0.092 0.000 1.122 277 K CB 0.058 32.498 32.500 -0.100 0.000 0.850 277 K HN 0.567 nan 8.250 nan 0.000 0.521 278 G N 1.648 110.368 108.800 -0.134 0.000 2.176 278 G HA2 -0.233 3.728 3.960 0.002 0.000 0.232 278 G HA3 -0.233 3.728 3.960 0.002 0.000 0.232 278 G C 0.138 174.816 174.900 -0.370 0.000 0.986 278 G CA -0.424 44.575 45.100 -0.168 0.000 0.643 278 G HN 0.239 nan 8.290 nan 0.000 0.522 279 I N 2.488 122.811 120.570 -0.412 0.000 2.293 279 I HA 0.269 4.440 4.170 0.002 0.000 0.299 279 I C 1.525 177.502 176.117 -0.233 0.000 1.153 279 I CA 0.345 61.278 61.300 -0.612 0.000 1.302 279 I CB 0.762 38.565 38.000 -0.327 0.000 1.460 279 I HN 0.039 nan 8.210 nan 0.000 0.552 280 T N 3.559 118.059 114.554 -0.090 0.000 3.040 280 T HA 0.086 4.437 4.350 0.002 0.000 0.252 280 T C 1.099 175.898 174.700 0.165 0.000 1.064 280 T CA 0.111 62.258 62.100 0.078 0.000 1.110 280 T CB 0.144 69.060 68.868 0.081 0.000 0.921 280 T HN 0.401 nan 8.240 nan 0.000 0.480 281 K N 2.127 122.732 120.400 0.342 0.000 2.402 281 K HA 0.085 4.406 4.320 0.002 0.000 0.265 281 K C 0.678 177.359 176.600 0.135 0.000 0.978 281 K CA 0.138 56.533 56.287 0.181 0.000 0.913 281 K CB 0.172 32.739 32.500 0.111 0.000 0.954 281 K HN 0.158 nan 8.250 nan 0.000 0.511 282 T N 0.085 114.691 114.554 0.087 0.000 2.946 282 T HA 0.082 4.433 4.350 0.002 0.000 0.311 282 T C -0.299 174.478 174.700 0.128 0.000 1.063 282 T CA -0.529 61.629 62.100 0.096 0.000 1.139 282 T CB 0.280 69.176 68.868 0.046 0.000 0.994 282 T HN 0.191 nan 8.240 nan 0.000 0.547 283 V N 4.675 124.695 119.914 0.176 0.000 2.823 283 V HA 0.489 4.610 4.120 0.002 0.000 0.312 283 V C -0.321 175.928 176.094 0.259 0.000 1.072 283 V CA -0.816 61.604 62.300 0.201 0.000 0.937 283 V CB 2.122 34.047 31.823 0.171 0.000 1.013 283 V HN 1.002 nan 8.190 nan 0.000 0.430 284 Q N 2.706 122.636 119.800 0.217 0.000 2.357 284 Q HA 0.574 4.915 4.340 0.002 0.000 0.266 284 Q C 0.552 176.619 176.000 0.111 0.000 1.021 284 Q CA 0.261 56.163 55.803 0.166 0.000 0.784 284 Q CB 1.421 30.248 28.738 0.149 0.000 1.243 284 Q HN 1.135 nan 8.270 nan 0.000 0.465 285 G N 3.573 112.439 108.800 0.110 0.000 2.441 285 G HA2 -0.349 3.612 3.960 0.002 0.000 0.986 285 G HA3 -0.349 3.612 3.960 0.002 0.000 0.986 285 G C 0.209 175.127 174.900 0.028 0.000 1.374 285 G CA 0.640 45.751 45.100 0.018 0.000 0.876 285 G HN 1.110 nan 8.290 nan 0.000 0.505 286 N N -2.868 115.800 118.700 -0.053 0.000 2.695 286 N HA 0.018 4.759 4.740 0.002 0.000 0.195 286 N C -0.229 175.352 175.510 0.119 0.000 1.317 286 N CA 0.172 53.266 53.050 0.072 0.000 1.879 286 N CB -0.879 37.701 38.487 0.154 0.000 1.174 286 N HN 0.896 nan 8.380 nan 0.000 0.682 287 L N 2.102 123.319 121.223 -0.010 0.000 2.513 287 L HA 0.276 4.617 4.340 0.002 0.000 0.272 287 L C 0.271 177.162 176.870 0.035 0.000 1.187 287 L CA 0.288 55.163 54.840 0.058 0.000 0.895 287 L CB 0.346 42.461 42.059 0.092 0.000 1.147 287 L HN 0.176 nan 8.230 nan 0.000 0.483 288 D N 7.017 127.403 120.400 -0.023 0.000 2.434 288 D HA 0.045 4.686 4.640 0.002 0.000 0.252 288 D C -1.753 174.419 176.300 -0.215 0.000 1.185 288 D CA -1.642 52.163 54.000 -0.325 0.000 0.886 288 D CB 1.507 41.935 40.800 -0.620 0.000 1.148 288 D HN 0.401 nan 8.370 nan 0.000 0.483 289 P HA -0.173 nan 4.420 nan 0.000 0.217 289 P C 1.345 178.737 177.300 0.154 0.000 1.148 289 P CA 1.399 64.526 63.100 0.045 0.000 0.828 289 P CB 0.071 31.896 31.700 0.208 0.000 0.783 290 S N -1.181 114.501 115.700 -0.031 0.000 2.442 290 S HA -0.121 4.350 4.470 0.002 0.000 0.236 290 S C 1.848 176.438 174.600 -0.017 0.000 1.007 290 S CA 0.847 59.033 58.200 -0.024 0.000 0.965 290 S CB -1.585 61.490 63.200 -0.209 0.000 0.773 290 S HN 0.101 nan 8.310 nan 0.000 0.504 291 I N 1.345 121.875 120.570 -0.067 0.000 2.454 291 I HA -0.104 4.067 4.170 0.002 0.000 0.254 291 I C 2.020 178.109 176.117 -0.046 0.000 1.156 291 I CA 0.926 62.186 61.300 -0.066 0.000 1.433 291 I CB -0.431 37.521 38.000 -0.081 0.000 1.082 291 I HN 0.292 nan 8.210 nan 0.000 0.432 292 L N 0.185 121.391 121.223 -0.028 0.000 2.450 292 L HA -0.161 4.180 4.340 0.002 0.000 0.224 292 L C 1.968 178.821 176.870 -0.028 0.000 1.149 292 L CA 0.894 55.699 54.840 -0.057 0.000 0.816 292 L CB -0.332 41.640 42.059 -0.146 0.000 0.932 292 L HN 0.337 nan 8.230 nan 0.000 0.449 293 L N -0.817 120.422 121.223 0.027 0.000 2.607 293 L HA 0.231 4.572 4.340 0.002 0.000 0.228 293 L C 1.177 178.056 176.870 0.015 0.000 1.123 293 L CA -0.482 54.382 54.840 0.041 0.000 0.890 293 L CB -0.148 41.973 42.059 0.104 0.000 1.103 293 L HN 0.118 nan 8.230 nan 0.000 0.468 294 A N 0.629 123.444 122.820 -0.008 0.000 2.264 294 A HA 0.589 4.910 4.320 0.002 0.000 0.304 294 A C -2.175 175.404 177.584 -0.009 0.000 1.100 294 A CA -1.324 50.700 52.037 -0.021 0.000 0.839 294 A CB -0.138 18.831 19.000 -0.052 0.000 1.121 294 A HN -0.099 nan 8.150 nan 0.000 0.496 295 P HA -0.114 nan 4.420 nan 0.000 0.268 295 P C 0.775 178.091 177.300 0.026 0.000 1.208 295 P CA -0.222 62.895 63.100 0.029 0.000 0.777 295 P CB 0.346 32.053 31.700 0.011 0.000 0.875 296 W N 3.234 124.484 121.300 -0.084 0.000 2.321 296 W HA -0.210 4.451 4.660 0.001 0.000 0.306 296 W C 1.398 177.832 176.519 -0.142 0.000 1.217 296 W CA 1.793 59.068 57.345 -0.116 0.000 1.257 296 W CB -0.210 29.182 29.460 -0.112 0.000 1.145 296 W HN 0.502 nan 8.180 nan 0.000 0.509 297 E N -0.016 120.071 120.200 -0.187 0.000 2.097 297 E HA -0.263 4.088 4.350 0.002 0.000 0.196 297 E C 2.045 178.427 176.600 -0.364 0.000 1.000 297 E CA 2.134 58.371 56.400 -0.272 0.000 0.804 297 E CB -0.538 29.102 29.700 -0.101 0.000 0.740 297 E HN 0.151 nan 8.360 nan 0.000 0.454 298 V N 1.436 121.184 119.914 -0.278 0.000 2.307 298 V HA -0.242 3.879 4.120 0.002 0.000 0.245 298 V C 2.265 178.149 176.094 -0.350 0.000 1.045 298 V CA 1.461 63.614 62.300 -0.245 0.000 1.024 298 V CB -0.419 31.313 31.823 -0.151 0.000 0.651 298 V HN 0.270 nan 8.190 nan 0.000 0.449 299 I N 0.186 120.480 120.570 -0.460 0.000 2.163 299 I HA -0.309 3.862 4.170 0.002 0.000 0.243 299 I C 2.608 178.252 176.117 -0.788 0.000 1.085 299 I CA 2.250 63.217 61.300 -0.556 0.000 1.347 299 I CB -0.429 37.223 38.000 -0.581 0.000 1.044 299 I HN 0.448 nan 8.210 nan 0.000 0.408 300 E N 0.741 120.207 120.200 -1.224 0.000 2.047 300 E HA -0.310 4.041 4.350 0.002 0.000 0.191 300 E C 2.193 178.366 176.600 -0.712 0.000 0.987 300 E CA 1.347 56.976 56.400 -1.286 0.000 0.799 300 E CB 0.021 28.851 29.700 -1.450 0.000 0.752 300 E HN 0.300 nan 8.360 nan 0.000 0.449 301 Q N 0.934 120.438 119.800 -0.494 0.000 2.050 301 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 301 Q C 1.938 177.816 176.000 -0.203 0.000 0.980 301 Q CA 1.772 57.406 55.803 -0.282 0.000 0.840 301 Q CB -0.007 28.607 28.738 -0.206 0.000 0.898 301 Q HN 0.047 nan 8.270 nan 0.000 0.424 302 K N -0.536 119.746 120.400 -0.198 0.000 2.097 302 K HA -0.064 4.257 4.320 0.002 0.000 0.206 302 K C 2.132 178.705 176.600 -0.045 0.000 1.049 302 K CA 1.669 57.895 56.287 -0.102 0.000 0.933 302 K CB -0.517 31.927 32.500 -0.093 0.000 0.717 302 K HN 0.305 nan 8.250 nan 0.000 0.442 303 T N 1.296 115.794 114.554 -0.093 0.000 2.777 303 T HA -0.111 4.240 4.350 0.002 0.000 0.266 303 T C 1.926 176.617 174.700 -0.015 0.000 1.040 303 T CA 1.273 63.376 62.100 0.004 0.000 1.141 303 T CB -0.014 68.811 68.868 -0.071 0.000 0.868 303 T HN 0.272 nan 8.240 nan 0.000 0.444 304 K N 1.089 121.427 120.400 -0.103 0.000 2.063 304 K HA -0.180 4.141 4.320 0.002 0.000 0.208 304 K C 2.189 178.735 176.600 -0.090 0.000 1.048 304 K CA 1.566 57.719 56.287 -0.222 0.000 0.928 304 K CB -0.044 32.294 32.500 -0.270 0.000 0.713 304 K HN 0.435 nan 8.250 nan 0.000 0.442 305 E N 0.291 120.466 120.200 -0.041 0.000 2.085 305 E HA -0.207 4.144 4.350 0.002 0.000 0.194 305 E C 2.081 178.701 176.600 0.033 0.000 0.994 305 E CA 1.519 57.921 56.400 0.002 0.000 0.801 305 E CB -0.133 29.566 29.700 -0.002 0.000 0.743 305 E HN 0.385 nan 8.360 nan 0.000 0.453 306 I N 0.927 121.543 120.570 0.078 0.000 2.233 306 I HA -0.254 3.917 4.170 0.002 0.000 0.243 306 I C 2.380 178.557 176.117 0.100 0.000 1.093 306 I CA 0.838 62.217 61.300 0.132 0.000 1.380 306 I CB -0.221 37.960 38.000 0.303 0.000 1.067 306 I HN 0.083 nan 8.210 nan 0.000 0.413 307 L N 0.445 121.775 121.223 0.178 0.000 2.043 307 L HA -0.287 4.054 4.340 0.002 0.000 0.212 307 L C 2.180 179.128 176.870 0.130 0.000 1.075 307 L CA 1.370 56.353 54.840 0.238 0.000 0.752 307 L CB -0.830 41.367 42.059 0.228 0.000 0.891 307 L HN 0.302 nan 8.230 nan 0.000 0.432 308 D N -0.375 120.098 120.400 0.122 0.000 2.144 308 D HA -0.192 4.449 4.640 0.002 0.000 0.199 308 D C 2.340 178.630 176.300 -0.015 0.000 0.984 308 D CA 1.151 55.210 54.000 0.097 0.000 0.834 308 D CB -0.127 40.734 40.800 0.103 0.000 0.955 308 D HN 0.449 nan 8.370 nan 0.000 0.465 309 Q N -0.132 119.623 119.800 -0.076 0.000 2.083 309 Q HA -0.014 4.327 4.340 0.002 0.000 0.198 309 Q C 2.321 178.139 176.000 -0.303 0.000 0.969 309 Q CA 1.262 56.981 55.803 -0.139 0.000 0.838 309 Q CB -0.222 28.448 28.738 -0.114 0.000 0.900 309 Q HN 0.274 nan 8.270 nan 0.000 0.436 310 G N 0.652 109.077 108.800 -0.626 0.000 2.408 310 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 310 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 310 G C 1.290 175.774 174.900 -0.693 0.000 1.150 310 G CA 0.334 44.530 45.100 -1.506 0.000 0.776 310 G HN 0.192 nan 8.290 nan 0.000 0.542 311 M N 0.859 120.327 119.600 -0.219 0.000 2.659 311 M HA 0.118 4.599 4.480 0.002 0.000 0.243 311 M C 1.634 177.948 176.300 0.023 0.000 1.111 311 M CA 0.283 55.626 55.300 0.071 0.000 1.070 311 M CB 0.186 32.871 32.600 0.142 0.000 1.525 311 M HN 0.096 nan 8.290 nan 0.000 0.517 312 E N 0.682 120.859 120.200 -0.038 0.000 2.268 312 E HA -0.042 4.309 4.350 0.002 0.000 0.195 312 E C 0.809 177.411 176.600 0.003 0.000 0.995 312 E CA 0.621 57.010 56.400 -0.019 0.000 0.836 312 E CB 0.118 29.796 29.700 -0.038 0.000 0.763 312 E HN 0.502 nan 8.360 nan 0.000 0.491 313 S N -0.773 114.939 115.700 0.020 0.000 2.651 313 S HA 0.289 4.760 4.470 0.002 0.000 0.279 313 S C 0.211 174.866 174.600 0.092 0.000 1.148 313 S CA -0.871 57.356 58.200 0.045 0.000 0.837 313 S CB 1.845 65.067 63.200 0.037 0.000 1.138 313 S HN -0.282 nan 8.310 nan 0.000 0.478 314 D N 1.232 121.677 120.400 0.076 0.000 2.224 314 D HA 0.090 4.731 4.640 0.002 0.000 0.205 314 D C 1.251 177.612 176.300 0.102 0.000 0.965 314 D CA 1.220 55.268 54.000 0.080 0.000 0.852 314 D CB -0.636 40.187 40.800 0.038 0.000 0.947 314 D HN 0.789 nan 8.370 nan 0.000 0.494 315 G N 0.690 109.552 108.800 0.103 0.000 2.916 315 G HA2 0.270 4.231 3.960 0.002 0.000 0.280 315 G HA3 0.270 4.231 3.960 0.002 0.000 0.280 315 G C -0.881 174.152 174.900 0.223 0.000 0.758 315 G CA -0.164 45.002 45.100 0.109 0.000 1.993 315 G HN 0.023 nan 8.290 nan 0.000 0.564 316 F N 2.577 122.544 119.950 0.029 0.000 2.651 316 F HA 0.586 5.114 4.527 0.001 0.000 0.329 316 F C -1.510 174.347 175.800 0.095 0.000 1.186 316 F CA -2.160 55.880 58.000 0.068 0.000 1.046 316 F CB 1.133 40.184 39.000 0.084 0.000 1.296 316 F HN 0.115 nan 8.300 nan 0.000 0.497 317 I N 6.879 127.296 120.570 -0.255 0.000 2.436 317 I HA 0.336 4.507 4.170 0.002 0.000 0.289 317 I C -0.952 174.929 176.117 -0.395 0.000 1.010 317 I CA -0.898 60.214 61.300 -0.313 0.000 1.098 317 I CB 1.710 39.746 38.000 0.060 0.000 1.266 317 I HN 0.569 nan 8.210 nan 0.000 0.434 318 F N 7.015 126.610 119.950 -0.591 0.000 2.412 318 F HA 0.483 5.011 4.527 0.002 0.000 0.348 318 F C 0.066 175.734 175.800 -0.220 0.000 1.102 318 F CA 0.409 58.241 58.000 -0.280 0.000 1.196 318 F CB 0.447 39.340 39.000 -0.180 0.000 1.144 318 F HN 0.511 nan 8.300 nan 0.000 0.541 319 N N 4.236 122.390 118.700 -0.910 0.000 2.934 319 N HA 0.396 5.137 4.740 0.002 0.000 0.253 319 N C -1.352 173.678 175.510 -0.799 0.000 1.466 319 N CA -0.564 51.983 53.050 -0.837 0.000 0.858 319 N CB 1.398 39.427 38.487 -0.763 0.000 1.459 319 N HN 0.608 nan 8.380 nan 0.000 0.532 320 L N -0.123 120.844 121.223 -0.426 0.000 2.475 320 L HA 0.365 4.706 4.340 0.002 0.000 0.250 320 L C 1.812 178.601 176.870 -0.134 0.000 1.224 320 L CA -0.186 54.519 54.840 -0.226 0.000 0.821 320 L CB 0.302 42.307 42.059 -0.090 0.000 1.141 320 L HN 0.788 nan 8.230 nan 0.000 0.494 321 G N -2.121 106.744 108.800 0.108 0.000 3.042 321 G HA2 0.096 4.057 3.960 0.002 0.000 0.212 321 G HA3 0.096 4.057 3.960 0.002 0.000 0.212 321 G C 0.081 175.342 174.900 0.602 0.000 1.166 321 G CA 0.309 45.644 45.100 0.391 0.000 0.767 321 G HN 0.584 nan 8.290 nan 0.000 0.546 322 H N -1.707 117.505 119.070 0.238 0.000 2.917 322 H HA 0.504 5.061 4.556 0.002 0.000 0.269 322 H C 0.170 175.548 175.328 0.083 0.000 1.488 322 H CA -0.320 55.914 56.048 0.310 0.000 1.173 322 H CB 0.851 30.899 29.762 0.476 0.000 1.868 322 H HN 0.103 nan 8.280 nan 0.000 0.600 323 G N 0.439 109.259 108.800 0.033 0.000 2.476 323 G HA2 0.444 4.405 3.960 0.002 0.000 0.269 323 G HA3 0.444 4.405 3.960 0.002 0.000 0.269 323 G C -0.486 174.405 174.900 -0.014 0.000 1.195 323 G CA -0.229 44.848 45.100 -0.038 0.000 0.843 323 G HN 0.419 nan 8.290 nan 0.000 0.545 324 V N 1.444 121.326 119.914 -0.052 0.000 2.644 324 V HA 0.156 4.277 4.120 0.002 0.000 0.305 324 V C 0.337 176.383 176.094 -0.080 0.000 1.053 324 V CA 0.463 62.673 62.300 -0.149 0.000 1.186 324 V CB -0.862 30.852 31.823 -0.182 0.000 0.895 324 V HN 0.522 nan 8.190 nan 0.000 0.490 325 F N 4.246 124.135 119.950 -0.101 0.000 2.497 325 F HA 0.614 5.142 4.527 0.002 0.000 0.331 325 F C -1.700 174.066 175.800 -0.057 0.000 1.060 325 F CA -2.993 54.960 58.000 -0.077 0.000 0.989 325 F CB 0.183 39.140 39.000 -0.072 0.000 1.245 325 F HN 0.255 nan 8.300 nan 0.000 0.486 326 P HA -0.165 nan 4.420 nan 0.000 0.216 326 P C 0.627 177.911 177.300 -0.026 0.000 1.150 326 P CA 1.647 64.763 63.100 0.026 0.000 0.843 326 P CB 0.087 31.844 31.700 0.095 0.000 0.787 327 D N -1.314 119.109 120.400 0.039 0.000 2.363 327 D HA -0.002 4.639 4.640 0.002 0.000 0.226 327 D C 0.267 176.460 176.300 -0.178 0.000 1.020 327 D CA 0.306 54.313 54.000 0.012 0.000 0.892 327 D CB -0.225 40.692 40.800 0.195 0.000 0.900 327 D HN 0.024 nan 8.370 nan 0.000 0.531 328 V N 1.239 120.870 119.914 -0.473 0.000 2.585 328 V HA -0.016 4.105 4.120 0.002 0.000 0.296 328 V C 0.794 176.738 176.094 -0.250 0.000 1.035 328 V CA -0.253 61.755 62.300 -0.486 0.000 1.084 328 V CB 1.295 32.700 31.823 -0.697 0.000 0.953 328 V HN 0.031 nan 8.190 nan 0.000 0.483 329 S N 6.638 122.227 115.700 -0.185 0.000 2.499 329 S HA 0.282 4.753 4.470 0.002 0.000 0.275 329 S C -1.300 173.228 174.600 -0.119 0.000 1.257 329 S CA -1.178 56.956 58.200 -0.110 0.000 1.050 329 S CB 1.218 64.373 63.200 -0.075 0.000 0.937 329 S HN 0.582 nan 8.310 nan 0.000 0.490 330 P HA -0.172 nan 4.420 nan 0.000 0.216 330 P C 1.293 178.596 177.300 0.005 0.000 1.150 330 P CA 1.340 64.474 63.100 0.056 0.000 0.837 330 P CB 0.005 31.822 31.700 0.194 0.000 0.786 331 E N -0.506 119.688 120.200 -0.009 0.000 2.118 331 E HA -0.135 4.216 4.350 0.002 0.000 0.195 331 E C 1.793 178.329 176.600 -0.107 0.000 0.992 331 E CA 1.247 57.623 56.400 -0.039 0.000 0.804 331 E CB -1.293 28.382 29.700 -0.042 0.000 0.741 331 E HN 0.048 nan 8.360 nan 0.000 0.458 332 V N 1.839 121.684 119.914 -0.115 0.000 2.343 332 V HA -0.250 3.871 4.120 0.002 0.000 0.247 332 V C 2.495 178.498 176.094 -0.151 0.000 1.051 332 V CA 1.631 63.876 62.300 -0.092 0.000 1.036 332 V CB -0.488 31.298 31.823 -0.062 0.000 0.654 332 V HN 0.275 nan 8.190 nan 0.000 0.451 333 L N -0.351 120.659 121.223 -0.355 0.000 2.141 333 L HA -0.177 4.164 4.340 0.002 0.000 0.209 333 L C 2.575 179.174 176.870 -0.451 0.000 1.094 333 L CA 1.645 56.115 54.840 -0.616 0.000 0.763 333 L CB -0.573 40.791 42.059 -1.159 0.000 0.908 333 L HN 0.319 nan 8.230 nan 0.000 0.437 334 K N 0.664 120.875 120.400 -0.315 0.000 2.026 334 K HA -0.231 4.090 4.320 0.002 0.000 0.208 334 K C 2.249 178.838 176.600 -0.019 0.000 1.048 334 K CA 1.463 57.735 56.287 -0.024 0.000 0.929 334 K CB 0.041 32.598 32.500 0.096 0.000 0.713 334 K HN 0.098 nan 8.250 nan 0.000 0.439 335 K N 0.517 120.857 120.400 -0.099 0.000 2.057 335 K HA -0.150 4.171 4.320 0.002 0.000 0.207 335 K C 2.214 178.857 176.600 0.071 0.000 1.049 335 K CA 1.048 57.223 56.287 -0.186 0.000 0.931 335 K CB -0.125 32.025 32.500 -0.583 0.000 0.714 335 K HN 0.087 nan 8.250 nan 0.000 0.440 336 L N 1.143 122.503 121.223 0.228 0.000 2.046 336 L HA -0.169 4.172 4.340 0.002 0.000 0.208 336 L C 1.954 178.974 176.870 0.250 0.000 1.077 336 L CA 1.985 57.061 54.840 0.394 0.000 0.747 336 L CB -0.805 41.416 42.059 0.269 0.000 0.896 336 L HN 0.147 nan 8.230 nan 0.000 0.432 337 T N -0.141 114.506 114.554 0.156 0.000 2.708 337 T HA -0.142 4.209 4.350 0.002 0.000 0.266 337 T C 1.922 176.526 174.700 -0.160 0.000 1.037 337 T CA 1.350 63.445 62.100 -0.007 0.000 1.146 337 T CB -0.638 68.274 68.868 0.072 0.000 0.865 337 T HN 0.514 nan 8.240 nan 0.000 0.435 338 A N 1.103 123.936 122.820 0.021 0.000 1.902 338 A HA -0.029 4.292 4.320 0.002 0.000 0.217 338 A C 2.024 179.675 177.584 0.112 0.000 1.181 338 A CA 1.356 53.434 52.037 0.069 0.000 0.623 338 A CB -0.968 18.077 19.000 0.076 0.000 0.818 338 A HN 0.476 nan 8.150 nan 0.000 0.443 339 F N 0.791 120.780 119.950 0.064 0.000 2.102 339 F HA -0.144 4.384 4.527 0.001 0.000 0.298 339 F C 2.205 178.041 175.800 0.059 0.000 1.105 339 F CA 1.889 59.962 58.000 0.123 0.000 1.239 339 F CB -0.388 38.771 39.000 0.265 0.000 0.991 339 F HN 0.026 nan 8.300 nan 0.000 0.474 340 V N 0.418 120.228 119.914 -0.172 0.000 2.287 340 V HA -0.363 3.758 4.120 0.002 0.000 0.248 340 V C 2.320 178.313 176.094 -0.168 0.000 1.053 340 V CA 2.578 64.689 62.300 -0.317 0.000 1.027 340 V CB -1.148 30.456 31.823 -0.366 0.000 0.646 340 V HN 0.460 nan 8.190 nan 0.000 0.447 341 H N -0.515 118.486 119.070 -0.116 0.000 2.353 341 H HA -0.181 4.376 4.556 0.002 0.000 0.300 341 H C 2.483 177.730 175.328 -0.136 0.000 1.090 341 H CA 1.573 57.522 56.048 -0.164 0.000 1.327 341 H CB 0.163 29.770 29.762 -0.258 0.000 1.383 341 H HN 0.399 nan 8.280 nan 0.000 0.508 342 E N 0.143 120.342 120.200 -0.002 0.000 2.028 342 E HA -0.175 4.176 4.350 0.002 0.000 0.191 342 E C 1.872 178.419 176.600 -0.088 0.000 0.988 342 E CA 0.976 57.361 56.400 -0.025 0.000 0.799 342 E CB -0.210 29.509 29.700 0.030 0.000 0.755 342 E HN 0.434 nan 8.360 nan 0.000 0.447 343 Y N 0.947 121.001 120.300 -0.410 0.000 2.145 343 Y HA -0.248 4.303 4.550 0.002 0.000 0.286 343 Y C 2.465 178.243 175.900 -0.203 0.000 1.145 343 Y CA 1.920 59.761 58.100 -0.432 0.000 1.148 343 Y CB -0.421 37.471 38.460 -0.948 0.000 0.981 343 Y HN 0.136 nan 8.280 nan 0.000 0.507 344 S N -0.553 115.099 115.700 -0.079 0.000 2.383 344 S HA -0.254 4.217 4.470 0.002 0.000 0.227 344 S C 1.986 176.565 174.600 -0.035 0.000 1.026 344 S CA 1.139 59.324 58.200 -0.025 0.000 0.981 344 S CB -0.735 62.533 63.200 0.113 0.000 0.818 344 S HN 0.604 nan 8.310 nan 0.000 0.472 345 Q N 2.360 122.158 119.800 -0.003 0.000 2.030 345 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 345 Q C 1.953 177.924 176.000 -0.049 0.000 0.986 345 Q CA 2.148 57.955 55.803 0.006 0.000 0.843 345 Q CB -0.561 28.181 28.738 0.007 0.000 0.904 345 Q HN 0.585 nan 8.270 nan 0.000 0.420 346 N N -0.062 118.578 118.700 -0.100 0.000 2.188 346 N HA -0.153 4.588 4.740 0.002 0.000 0.184 346 N C 1.548 176.969 175.510 -0.149 0.000 1.018 346 N CA 1.512 54.495 53.050 -0.113 0.000 0.858 346 N CB -0.234 38.183 38.487 -0.116 0.000 0.989 346 N HN 0.283 nan 8.380 nan 0.000 0.426 347 K N 1.780 122.037 120.400 -0.237 0.000 2.057 347 K HA -0.017 4.304 4.320 0.002 0.000 0.206 347 K C 1.531 178.067 176.600 -0.106 0.000 1.050 347 K CA 1.347 57.501 56.287 -0.223 0.000 0.935 347 K CB 0.039 32.337 32.500 -0.336 0.000 0.715 347 K HN -0.025 nan 8.250 nan 0.000 0.439 348 K N -0.170 120.188 120.400 -0.070 0.000 2.486 348 K HA 0.045 4.366 4.320 0.002 0.000 0.194 348 K C 0.804 177.390 176.600 -0.023 0.000 1.033 348 K CA 0.055 56.326 56.287 -0.027 0.000 1.004 348 K CB -0.018 32.483 32.500 0.001 0.000 0.798 348 K HN 0.250 nan 8.250 nan 0.000 0.495 349 M N 0.000 119.580 119.600 -0.034 0.000 2.572 349 M HA 0.000 4.481 4.480 0.002 0.000 0.227 349 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 349 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411