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 3jzd_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQPFIYEAHA ARVVFGAGSS SQVAAEVERL GAKRALVLCT PNQQAEAERI DATA SEQUENCE ADLLGPLSAG VYAGAVXHVP IESARDATAR AREAGADCAV AVGGGSTTGL DATA SEQUENCE GKAIALETGX PIVAIPTTYA GSEVTPVYGL TEAGTKRTGR DPRVLPRTVI DATA SEQUENCE YDPALTVGLP RGLSVTSALN AIAHAAEGLY ARDANPVXSL XAEEGIRALA DATA SEQUENCE AGIPAVFNDP ADLDARSQCL YGAWLCGTVL GGVGXALHHK LCHTLGGSFN DATA SEQUENCE LPHAETHTIV LPHALAYNAA AVPEAXARIR RATGAGEQSA AATLFDLAQR DATA SEQUENCE HGAPVALRDI GXREEDLDRA ADIALASPYW NPRPIEREPI RALLQAAYEG DATA SEQUENCE VRPD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.653 174.600 0.089 0.000 1.055 4 S CA 0.000 58.247 58.200 0.079 0.000 1.107 4 S CB 0.000 63.231 63.200 0.052 0.000 0.593 5 Q N 1.887 121.758 119.800 0.119 0.000 2.222 5 Q HA 0.788 5.128 4.340 -0.000 0.000 0.252 5 Q C -2.557 173.551 176.000 0.180 0.000 0.926 5 Q CA -1.684 54.188 55.803 0.115 0.000 0.899 5 Q CB -0.501 28.297 28.738 0.100 0.000 1.250 5 Q HN 0.518 nan 8.270 nan 0.000 0.441 6 P HA 0.642 nan 4.420 nan 0.000 0.272 6 P C -0.825 176.547 177.300 0.119 0.000 1.230 6 P CA -0.058 63.046 63.100 0.006 0.000 0.788 6 P CB 0.152 31.826 31.700 -0.043 0.000 0.949 7 F N -1.731 118.219 119.950 0.001 0.000 2.773 7 F HA 0.640 5.166 4.527 -0.000 0.000 0.314 7 F C -1.543 174.267 175.800 0.016 0.000 1.160 7 F CA -1.361 56.641 58.000 0.004 0.000 0.920 7 F CB 0.806 39.815 39.000 0.013 0.000 1.323 7 F HN 0.047 nan 8.300 nan 0.000 0.457 8 I N 2.444 123.155 120.570 0.236 0.000 2.410 8 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 8 I C -1.585 174.699 176.117 0.277 0.000 1.009 8 I CA -0.861 60.533 61.300 0.157 0.000 1.111 8 I CB 1.850 39.878 38.000 0.048 0.000 1.262 8 I HN 0.731 nan 8.210 nan 0.000 0.443 9 Y N 6.654 127.071 120.300 0.196 0.000 2.342 9 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 9 Y C -0.561 175.357 175.900 0.031 0.000 1.067 9 Y CA -0.279 57.900 58.100 0.131 0.000 1.128 9 Y CB 1.188 39.762 38.460 0.190 0.000 1.200 9 Y HN 0.501 nan 8.280 nan 0.000 0.464 10 E N 4.152 123.949 120.200 -0.672 0.000 2.256 10 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 10 E C -1.513 174.531 176.600 -0.925 0.000 0.877 10 E CA -1.152 54.892 56.400 -0.593 0.000 0.757 10 E CB 1.837 31.329 29.700 -0.347 0.000 1.183 10 E HN 0.746 nan 8.360 nan 0.000 0.418 11 A N 3.338 125.808 122.820 -0.583 0.000 2.330 11 A HA 0.460 4.780 4.320 -0.000 0.000 0.327 11 A C -0.764 176.693 177.584 -0.212 0.000 1.155 11 A CA -0.720 51.092 52.037 -0.375 0.000 0.803 11 A CB 0.584 19.571 19.000 -0.022 0.000 1.208 11 A HN 0.595 nan 8.150 nan 0.000 0.477 12 H N 1.229 120.272 119.070 -0.046 0.000 2.629 12 H HA 0.377 4.933 4.556 -0.000 0.000 0.357 12 H C 0.977 176.329 175.328 0.039 0.000 1.121 12 H CA 0.680 56.727 56.048 -0.001 0.000 1.406 12 H CB 1.200 30.969 29.762 0.013 0.000 1.456 12 H HN 0.854 nan 8.280 nan 0.000 0.579 13 A N 1.662 124.580 122.820 0.163 0.000 2.520 13 A HA 0.462 4.781 4.320 -0.000 0.000 0.235 13 A C 0.145 177.809 177.584 0.134 0.000 1.065 13 A CA 0.524 52.633 52.037 0.121 0.000 0.764 13 A CB -0.093 18.957 19.000 0.084 0.000 1.002 13 A HN 0.826 nan 8.150 nan 0.000 0.502 14 A N 1.925 124.823 122.820 0.130 0.000 2.547 14 A HA 0.753 5.073 4.320 -0.000 0.000 0.297 14 A C -0.352 177.294 177.584 0.105 0.000 1.056 14 A CA -0.583 51.536 52.037 0.138 0.000 0.688 14 A CB 1.210 20.345 19.000 0.225 0.000 1.282 14 A HN 1.087 nan 8.150 nan 0.000 0.400 15 R N 1.677 122.213 120.500 0.060 0.000 2.502 15 R HA 0.623 4.963 4.340 -0.000 0.000 0.298 15 R C -2.201 174.083 176.300 -0.028 0.000 1.018 15 R CA -0.271 55.847 56.100 0.030 0.000 0.899 15 R CB 1.696 32.004 30.300 0.013 0.000 1.181 15 R HN 0.530 nan 8.270 nan 0.000 0.444 16 V N 5.297 125.184 119.914 -0.045 0.000 2.407 16 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 16 V C -0.424 175.621 176.094 -0.082 0.000 1.018 16 V CA -0.800 61.401 62.300 -0.166 0.000 0.842 16 V CB 1.851 33.415 31.823 -0.433 0.000 0.996 16 V HN 0.486 nan 8.190 nan 0.000 0.426 17 V N 5.859 125.733 119.914 -0.067 0.000 2.370 17 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 17 V C -0.644 175.489 176.094 0.064 0.000 1.029 17 V CA -0.397 61.903 62.300 0.001 0.000 0.870 17 V CB 1.302 33.105 31.823 -0.034 0.000 0.984 17 V HN 0.693 nan 8.190 nan 0.000 0.451 18 F N 3.358 123.300 119.950 -0.014 0.000 2.529 18 F HA 0.898 5.425 4.527 -0.000 0.000 0.320 18 F C 0.283 176.104 175.800 0.036 0.000 1.118 18 F CA 0.165 58.188 58.000 0.039 0.000 0.915 18 F CB 2.044 41.056 39.000 0.020 0.000 1.161 18 F HN 0.766 nan 8.300 nan 0.000 0.445 19 G N 2.882 111.572 108.800 -0.184 0.000 2.329 19 G HA2 0.493 4.453 3.960 -0.000 0.000 0.308 19 G HA3 0.493 4.453 3.960 -0.000 0.000 0.308 19 G C -1.605 173.241 174.900 -0.090 0.000 1.587 19 G CA -0.517 44.573 45.100 -0.017 0.000 0.978 19 G HN 1.092 nan 8.290 nan 0.000 0.685 20 A N -0.092 122.706 122.820 -0.037 0.000 2.566 20 A HA 0.596 4.916 4.320 -0.000 0.000 0.245 20 A C 1.862 179.431 177.584 -0.025 0.000 1.056 20 A CA 2.209 54.226 52.037 -0.032 0.000 0.757 20 A CB -0.240 18.758 19.000 -0.002 0.000 0.979 20 A HN 2.937 nan 8.150 nan 0.000 0.508 21 G N 1.573 110.352 108.800 -0.034 0.000 2.175 21 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 21 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 21 G C 1.385 176.266 174.900 -0.031 0.000 0.982 21 G CA 1.077 46.161 45.100 -0.026 0.000 0.641 21 G HN 2.104 nan 8.290 nan 0.000 0.527 22 S N 0.934 116.607 115.700 -0.045 0.000 2.419 22 S HA -0.110 4.359 4.470 -0.000 0.000 0.235 22 S C 2.566 177.136 174.600 -0.050 0.000 1.019 22 S CA 2.052 60.225 58.200 -0.045 0.000 0.982 22 S CB -0.638 62.524 63.200 -0.062 0.000 0.789 22 S HN 1.815 nan 8.310 nan 0.000 0.490 23 S N 2.421 118.088 115.700 -0.056 0.000 2.442 23 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 23 S C 1.919 176.495 174.600 -0.040 0.000 1.007 23 S CA 1.133 59.301 58.200 -0.054 0.000 0.965 23 S CB -1.156 62.012 63.200 -0.053 0.000 0.773 23 S HN 0.864 nan 8.310 nan 0.000 0.504 24 S N 1.068 116.748 115.700 -0.032 0.000 2.547 24 S HA -0.045 4.424 4.470 -0.000 0.000 0.235 24 S C 1.422 176.009 174.600 -0.023 0.000 0.980 24 S CA 0.487 58.672 58.200 -0.024 0.000 0.941 24 S CB -0.560 62.628 63.200 -0.019 0.000 0.763 24 S HN 0.740 nan 8.310 nan 0.000 0.532 25 Q N 0.136 119.920 119.800 -0.026 0.000 2.220 25 Q HA 0.331 4.671 4.340 -0.000 0.000 0.205 25 Q C 1.614 177.596 176.000 -0.029 0.000 0.865 25 Q CA -0.023 55.766 55.803 -0.023 0.000 0.960 25 Q CB 0.434 29.159 28.738 -0.021 0.000 1.097 25 Q HN 0.449 nan 8.270 nan 0.000 0.493 26 V N 0.744 120.638 119.914 -0.033 0.000 2.332 26 V HA -0.317 3.802 4.120 -0.000 0.000 0.248 26 V C 2.054 178.130 176.094 -0.030 0.000 1.055 26 V CA 2.373 64.651 62.300 -0.037 0.000 1.038 26 V CB -0.332 31.468 31.823 -0.039 0.000 0.651 26 V HN 0.488 nan 8.190 nan 0.000 0.450 27 A N -0.211 122.595 122.820 -0.024 0.000 1.902 27 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 27 A C 2.451 180.025 177.584 -0.018 0.000 1.181 27 A CA 2.166 54.191 52.037 -0.019 0.000 0.623 27 A CB -1.072 17.918 19.000 -0.016 0.000 0.818 27 A HN 0.870 nan 8.150 nan 0.000 0.443 28 A N -0.451 122.359 122.820 -0.017 0.000 1.940 28 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 28 A C 1.935 179.509 177.584 -0.016 0.000 1.176 28 A CA 1.760 53.789 52.037 -0.014 0.000 0.631 28 A CB -0.374 18.619 19.000 -0.012 0.000 0.814 28 A HN 0.472 nan 8.150 nan 0.000 0.446 29 E N -0.248 119.939 120.200 -0.023 0.000 2.107 29 E HA -0.070 4.279 4.350 -0.000 0.000 0.191 29 E C 2.218 178.803 176.600 -0.026 0.000 0.982 29 E CA 1.114 57.498 56.400 -0.026 0.000 0.809 29 E CB -0.587 29.090 29.700 -0.038 0.000 0.756 29 E HN 0.395 nan 8.360 nan 0.000 0.459 30 V N 1.682 121.580 119.914 -0.026 0.000 2.295 30 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 30 V C 2.142 178.225 176.094 -0.018 0.000 1.049 30 V CA 1.868 64.153 62.300 -0.024 0.000 1.024 30 V CB -0.461 31.348 31.823 -0.023 0.000 0.648 30 V HN 0.244 nan 8.190 nan 0.000 0.447 31 E N -0.261 119.930 120.200 -0.016 0.000 2.110 31 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 31 E C 2.415 179.008 176.600 -0.011 0.000 0.988 31 E CA 1.238 57.630 56.400 -0.012 0.000 0.804 31 E CB -0.210 29.484 29.700 -0.010 0.000 0.745 31 E HN 0.429 nan 8.360 nan 0.000 0.458 32 R N 0.695 121.188 120.500 -0.011 0.000 2.120 32 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 32 R C 2.011 178.306 176.300 -0.009 0.000 1.123 32 R CA 0.837 56.932 56.100 -0.008 0.000 0.975 32 R CB -0.056 30.239 30.300 -0.008 0.000 0.866 32 R HN 0.174 nan 8.270 nan 0.000 0.446 33 L N -0.395 120.820 121.223 -0.012 0.000 2.552 33 L HA 0.100 4.440 4.340 -0.000 0.000 0.227 33 L C 1.229 178.092 176.870 -0.012 0.000 1.146 33 L CA 0.677 55.510 54.840 -0.013 0.000 0.858 33 L CB 0.044 42.092 42.059 -0.018 0.000 0.969 33 L HN 0.596 nan 8.230 nan 0.000 0.451 34 G N -0.005 108.789 108.800 -0.011 0.000 2.148 34 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 34 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 34 G C 0.347 175.240 174.900 -0.012 0.000 0.981 34 G CA 0.125 45.219 45.100 -0.010 0.000 0.670 34 G HN 0.519 nan 8.290 nan 0.000 0.528 35 A N -0.655 122.157 122.820 -0.014 0.000 2.340 35 A HA 0.716 5.036 4.320 -0.000 0.000 0.268 35 A C 1.049 178.625 177.584 -0.014 0.000 1.100 35 A CA 0.812 52.839 52.037 -0.016 0.000 0.803 35 A CB 0.863 19.851 19.000 -0.019 0.000 1.043 35 A HN 0.683 nan 8.150 nan 0.000 0.488 36 K N 0.731 121.123 120.400 -0.014 0.000 2.391 36 K HA 0.233 4.553 4.320 -0.000 0.000 0.197 36 K C 0.260 176.853 176.600 -0.013 0.000 1.087 36 K CA 0.570 56.850 56.287 -0.012 0.000 1.012 36 K CB 0.595 33.088 32.500 -0.011 0.000 0.925 36 K HN 0.749 nan 8.250 nan 0.000 0.547 37 R N 0.538 121.030 120.500 -0.015 0.000 2.625 37 R HA 0.499 4.839 4.340 -0.000 0.000 0.286 37 R C -1.305 174.986 176.300 -0.016 0.000 1.406 37 R CA -0.211 55.881 56.100 -0.014 0.000 1.052 37 R CB 1.859 32.151 30.300 -0.013 0.000 1.203 37 R HN 0.244 nan 8.270 nan 0.000 0.502 38 A N 3.029 125.840 122.820 -0.016 0.000 2.274 38 A HA 0.465 4.784 4.320 -0.000 0.000 0.309 38 A C -0.772 176.804 177.584 -0.013 0.000 1.226 38 A CA -0.569 51.458 52.037 -0.018 0.000 0.853 38 A CB 0.664 19.652 19.000 -0.020 0.000 1.146 38 A HN 0.546 nan 8.150 nan 0.000 0.518 39 L N 4.182 125.397 121.223 -0.014 0.000 2.276 39 L HA 0.525 4.865 4.340 -0.000 0.000 0.286 39 L C -0.411 176.462 176.870 0.005 0.000 1.061 39 L CA 0.042 54.882 54.840 -0.001 0.000 0.807 39 L CB 1.332 43.385 42.059 -0.011 0.000 1.177 39 L HN 0.422 nan 8.230 nan 0.000 0.429 40 V N 6.666 126.591 119.914 0.019 0.000 2.465 40 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 40 V C 0.234 176.358 176.094 0.051 0.000 1.045 40 V CA -0.483 61.828 62.300 0.018 0.000 0.938 40 V CB 1.139 32.966 31.823 0.007 0.000 0.986 40 V HN 0.607 nan 8.190 nan 0.000 0.467 41 L N 5.345 126.594 121.223 0.044 0.000 2.334 41 L HA 0.890 5.230 4.340 -0.000 0.000 0.276 41 L C -0.199 176.698 176.870 0.045 0.000 1.014 41 L CA -0.385 54.505 54.840 0.083 0.000 0.815 41 L CB 1.833 43.930 42.059 0.064 0.000 1.268 41 L HN 0.941 nan 8.230 nan 0.000 0.428 42 C N -1.246 118.082 119.300 0.048 0.000 3.295 42 C HA 0.719 5.179 4.460 -0.000 0.000 0.341 42 C C 0.275 175.261 174.990 -0.008 0.000 1.418 42 C CA -0.712 58.310 59.018 0.005 0.000 1.240 42 C CB 1.286 29.017 27.740 -0.016 0.000 1.562 42 C HN 0.894 nan 8.230 nan 0.000 0.457 43 T N -1.976 112.565 114.554 -0.022 0.000 2.816 43 T HA 0.574 4.923 4.350 -0.000 0.000 0.282 43 T C -1.900 172.769 174.700 -0.051 0.000 0.993 43 T CA -0.923 61.157 62.100 -0.034 0.000 0.994 43 T CB 0.654 69.504 68.868 -0.030 0.000 1.025 43 T HN 0.596 nan 8.240 nan 0.000 0.529 44 P HA -0.000 nan 4.420 nan 0.000 0.222 44 P C 1.065 178.338 177.300 -0.046 0.000 1.147 44 P CA 0.634 63.696 63.100 -0.064 0.000 0.790 44 P CB -0.040 31.622 31.700 -0.062 0.000 0.780 45 N N -0.718 117.960 118.700 -0.037 0.000 2.457 45 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 45 N C 0.999 176.491 175.510 -0.031 0.000 1.050 45 N CA 0.789 53.820 53.050 -0.031 0.000 0.906 45 N CB -0.213 38.258 38.487 -0.026 0.000 0.968 45 N HN 0.351 nan 8.380 nan 0.000 0.445 46 Q N -0.013 119.767 119.800 -0.034 0.000 2.182 46 Q HA 0.222 4.561 4.340 -0.000 0.000 0.270 46 Q C 0.702 176.683 176.000 -0.032 0.000 0.861 46 Q CA -0.192 55.592 55.803 -0.032 0.000 1.098 46 Q CB 0.580 29.299 28.738 -0.032 0.000 1.188 46 Q HN 0.327 nan 8.270 nan 0.000 0.464 47 Q N 0.090 119.869 119.800 -0.035 0.000 2.167 47 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 47 Q C 2.048 178.030 176.000 -0.029 0.000 0.970 47 Q CA 1.339 57.121 55.803 -0.035 0.000 0.855 47 Q CB -0.005 28.709 28.738 -0.041 0.000 0.911 47 Q HN 0.438 nan 8.270 nan 0.000 0.438 48 A N 1.399 124.203 122.820 -0.027 0.000 1.883 48 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 48 A C 1.851 179.421 177.584 -0.023 0.000 1.186 48 A CA 1.804 53.827 52.037 -0.023 0.000 0.624 48 A CB -0.398 18.588 19.000 -0.022 0.000 0.822 48 A HN 0.272 nan 8.150 nan 0.000 0.444 49 E N 0.001 120.186 120.200 -0.025 0.000 2.051 49 E HA -0.006 4.343 4.350 -0.000 0.000 0.192 49 E C 2.272 178.857 176.600 -0.025 0.000 0.991 49 E CA 1.281 57.666 56.400 -0.026 0.000 0.799 49 E CB -0.466 29.216 29.700 -0.029 0.000 0.748 49 E HN 0.577 nan 8.360 nan 0.000 0.449 50 A N 1.341 124.146 122.820 -0.024 0.000 1.908 50 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 50 A C 2.004 179.577 177.584 -0.018 0.000 1.181 50 A CA 1.587 53.612 52.037 -0.020 0.000 0.627 50 A CB -0.421 18.569 19.000 -0.018 0.000 0.818 50 A HN 0.085 nan 8.150 nan 0.000 0.445 51 E N -0.210 119.978 120.200 -0.019 0.000 2.106 51 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 51 E C 2.238 178.829 176.600 -0.017 0.000 0.984 51 E CA 0.955 57.344 56.400 -0.017 0.000 0.806 51 E CB -0.327 29.363 29.700 -0.018 0.000 0.750 51 E HN 0.633 nan 8.360 nan 0.000 0.458 52 R N 0.248 120.737 120.500 -0.018 0.000 2.081 52 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 52 R C 2.408 178.697 176.300 -0.019 0.000 1.131 52 R CA 0.979 57.068 56.100 -0.018 0.000 0.960 52 R CB -0.218 30.070 30.300 -0.020 0.000 0.856 52 R HN 0.142 nan 8.270 nan 0.000 0.436 53 I N 0.794 121.351 120.570 -0.022 0.000 2.163 53 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 53 I C 2.526 178.632 176.117 -0.019 0.000 1.085 53 I CA 1.494 62.780 61.300 -0.023 0.000 1.347 53 I CB -1.473 36.511 38.000 -0.026 0.000 1.044 53 I HN 0.164 nan 8.210 nan 0.000 0.408 54 A N 0.538 123.349 122.820 -0.015 0.000 1.940 54 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 54 A C 1.984 179.561 177.584 -0.012 0.000 1.176 54 A CA 2.042 54.072 52.037 -0.012 0.000 0.631 54 A CB -0.627 18.368 19.000 -0.008 0.000 0.814 54 A HN 0.381 nan 8.150 nan 0.000 0.446 55 D N -0.092 120.300 120.400 -0.013 0.000 2.144 55 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 55 D C 1.901 178.194 176.300 -0.013 0.000 0.978 55 D CA 0.877 54.870 54.000 -0.012 0.000 0.833 55 D CB -0.335 40.457 40.800 -0.012 0.000 0.961 55 D HN 0.450 nan 8.370 nan 0.000 0.470 56 L N 0.235 121.449 121.223 -0.015 0.000 2.083 56 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 56 L C 2.432 179.293 176.870 -0.015 0.000 1.083 56 L CA 0.640 55.471 54.840 -0.016 0.000 0.752 56 L CB -0.244 41.804 42.059 -0.019 0.000 0.899 56 L HN 0.038 nan 8.230 nan 0.000 0.433 57 L N -1.005 120.208 121.223 -0.015 0.000 2.201 57 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 57 L C 1.827 178.690 176.870 -0.012 0.000 1.105 57 L CA 0.665 55.496 54.840 -0.014 0.000 0.775 57 L CB -1.015 41.035 42.059 -0.015 0.000 0.913 57 L HN 0.494 nan 8.230 nan 0.000 0.440 58 G N 0.842 109.636 108.800 -0.011 0.000 2.629 58 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.313 58 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.313 58 G C -1.339 173.556 174.900 -0.008 0.000 1.217 58 G CA 0.331 45.425 45.100 -0.009 0.000 0.994 58 G HN 0.272 nan 8.290 nan 0.000 0.549 59 P HA 0.111 nan 4.420 nan 0.000 0.237 59 P C 1.923 179.218 177.300 -0.008 0.000 1.178 59 P CA 0.997 64.093 63.100 -0.007 0.000 0.766 59 P CB -0.082 31.614 31.700 -0.007 0.000 0.876 60 L N -0.792 120.426 121.223 -0.009 0.000 2.478 60 L HA 0.055 4.395 4.340 -0.000 0.000 0.223 60 L C 1.468 178.332 176.870 -0.010 0.000 1.140 60 L CA 0.218 55.051 54.840 -0.010 0.000 0.842 60 L CB -0.467 41.584 42.059 -0.012 0.000 0.953 60 L HN -0.045 nan 8.230 nan 0.000 0.452 61 S N 0.183 115.878 115.700 -0.009 0.000 2.510 61 S HA 0.330 4.800 4.470 -0.000 0.000 0.279 61 S C 0.955 175.553 174.600 -0.004 0.000 1.284 61 S CA -0.061 58.135 58.200 -0.007 0.000 1.059 61 S CB 1.396 64.593 63.200 -0.006 0.000 0.901 61 S HN 0.273 nan 8.310 nan 0.000 0.491 62 A N 4.071 126.890 122.820 -0.003 0.000 2.345 62 A HA 0.619 4.939 4.320 -0.000 0.000 0.225 62 A C 1.141 178.731 177.584 0.009 0.000 1.243 62 A CA 0.390 52.428 52.037 0.000 0.000 0.875 62 A CB -1.067 17.931 19.000 -0.004 0.000 0.929 62 A HN 1.833 nan 8.150 nan 0.000 0.502 63 G N -1.880 106.926 108.800 0.011 0.000 2.498 63 G HA2 0.124 4.083 3.960 -0.000 0.000 0.651 63 G HA3 0.124 4.083 3.960 -0.000 0.000 0.651 63 G C -0.880 174.037 174.900 0.030 0.000 1.284 63 G CA -0.423 44.688 45.100 0.019 0.000 0.950 63 G HN 0.841 nan 8.290 nan 0.000 0.511 64 V N 0.511 120.445 119.914 0.035 0.000 2.487 64 V HA 0.589 4.708 4.120 -0.000 0.000 0.298 64 V C -0.700 175.438 176.094 0.073 0.000 1.028 64 V CA -0.540 61.785 62.300 0.042 0.000 0.860 64 V CB 1.659 33.485 31.823 0.005 0.000 0.991 64 V HN 0.992 nan 8.190 nan 0.000 0.427 65 Y N 4.201 124.489 120.300 -0.020 0.000 2.417 65 Y HA 0.642 5.191 4.550 -0.000 0.000 0.336 65 Y C 0.536 176.425 175.900 -0.019 0.000 0.961 65 Y CA -0.636 57.453 58.100 -0.018 0.000 1.215 65 Y CB 1.348 39.796 38.460 -0.019 0.000 1.120 65 Y HN 0.661 nan 8.280 nan 0.000 0.499 66 A N 4.210 126.789 122.820 -0.401 0.000 3.012 66 A HA 0.402 4.722 4.320 -0.000 0.000 0.295 66 A C 1.113 178.485 177.584 -0.354 0.000 1.338 66 A CA 0.295 52.171 52.037 -0.268 0.000 0.981 66 A CB -0.820 18.076 19.000 -0.173 0.000 1.091 66 A HN 0.991 nan 8.150 nan 0.000 0.602 67 G N -0.363 108.111 108.800 -0.543 0.000 3.899 67 G HA2 0.456 4.416 3.960 -0.000 0.000 0.293 67 G HA3 0.456 4.416 3.960 -0.000 0.000 0.293 67 G C 0.541 175.463 174.900 0.036 0.000 1.054 67 G CA 0.534 45.468 45.100 -0.276 0.000 0.846 67 G HN 0.763 nan 8.290 nan 0.000 0.525 68 A N -0.119 122.740 122.820 0.065 0.000 2.483 68 A HA 0.643 4.963 4.320 -0.000 0.000 0.238 68 A C -0.014 177.588 177.584 0.030 0.000 1.070 68 A CA 0.326 52.410 52.037 0.078 0.000 0.770 68 A CB 0.825 19.853 19.000 0.047 0.000 1.008 68 A HN 0.493 nan 8.150 nan 0.000 0.497 72 V N 1.411 121.379 119.914 0.089 0.000 5.898 72 V HA -0.203 3.917 4.120 -0.000 0.000 0.205 72 V C -2.516 173.626 176.094 0.080 0.000 0.697 72 V CA 0.151 62.495 62.300 0.075 0.000 0.666 72 V CB -1.269 30.597 31.823 0.073 0.000 0.661 72 V HN 0.190 nan 8.190 nan 0.000 0.417 73 P HA 0.198 nan 4.420 nan 0.000 0.268 73 P C 1.183 178.511 177.300 0.048 0.000 1.204 73 P CA 0.011 63.146 63.100 0.058 0.000 0.768 73 P CB 0.786 32.517 31.700 0.051 0.000 0.842 74 I N 2.974 123.569 120.570 0.042 0.000 2.335 74 I HA -0.268 3.901 4.170 -0.000 0.000 0.251 74 I C 1.974 178.103 176.117 0.020 0.000 1.129 74 I CA 1.491 62.809 61.300 0.030 0.000 1.402 74 I CB 0.014 38.031 38.000 0.029 0.000 1.069 74 I HN 0.421 nan 8.210 nan 0.000 0.424 75 E N -0.073 120.143 120.200 0.025 0.000 2.274 75 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 75 E C 1.920 178.540 176.600 0.034 0.000 0.996 75 E CA 1.170 57.585 56.400 0.024 0.000 0.840 75 E CB -0.419 29.297 29.700 0.025 0.000 0.772 75 E HN 0.390 nan 8.360 nan 0.000 0.491 76 S N 1.299 117.027 115.700 0.046 0.000 2.371 76 S HA 0.060 4.529 4.470 -0.000 0.000 0.224 76 S C 2.138 176.751 174.600 0.022 0.000 1.029 76 S CA 0.980 59.223 58.200 0.072 0.000 0.978 76 S CB -0.257 62.998 63.200 0.090 0.000 0.833 76 S HN 0.532 nan 8.310 nan 0.000 0.466 77 A N 2.749 125.570 122.820 0.002 0.000 1.873 77 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 77 A C 2.172 179.716 177.584 -0.067 0.000 1.193 77 A CA 1.463 53.477 52.037 -0.038 0.000 0.629 77 A CB -0.550 18.437 19.000 -0.022 0.000 0.826 77 A HN 0.322 nan 8.150 nan 0.000 0.447 78 R N -0.510 119.966 120.500 -0.040 0.000 2.073 78 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 78 R C 1.925 178.189 176.300 -0.060 0.000 1.134 78 R CA 1.728 57.802 56.100 -0.044 0.000 0.952 78 R CB -1.011 29.277 30.300 -0.019 0.000 0.850 78 R HN 0.684 nan 8.270 nan 0.000 0.433 79 D N 0.421 120.799 120.400 -0.036 0.000 2.117 79 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 79 D C 1.777 177.958 176.300 -0.198 0.000 0.987 79 D CA 1.540 55.526 54.000 -0.024 0.000 0.829 79 D CB -0.006 40.855 40.800 0.102 0.000 0.961 79 D HN 0.205 nan 8.370 nan 0.000 0.460 80 A N -0.627 121.960 122.820 -0.388 0.000 1.877 80 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 80 A C 2.377 179.701 177.584 -0.433 0.000 1.186 80 A CA 2.230 53.775 52.037 -0.819 0.000 0.620 80 A CB -1.071 17.524 19.000 -0.675 0.000 0.822 80 A HN 0.314 nan 8.150 nan 0.000 0.443 81 T N 0.423 114.828 114.554 -0.247 0.000 2.746 81 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 81 T C 2.196 176.818 174.700 -0.129 0.000 1.039 81 T CA 1.569 63.573 62.100 -0.161 0.000 1.142 81 T CB -0.460 68.339 68.868 -0.115 0.000 0.866 81 T HN 0.599 nan 8.240 nan 0.000 0.444 82 A N 1.731 124.482 122.820 -0.115 0.000 1.902 82 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 82 A C 2.273 179.813 177.584 -0.073 0.000 1.181 82 A CA 1.996 53.989 52.037 -0.074 0.000 0.623 82 A CB -0.548 18.424 19.000 -0.047 0.000 0.818 82 A HN 0.349 nan 8.150 nan 0.000 0.443 83 R N 0.016 120.451 120.500 -0.109 0.000 2.096 83 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 83 R C 2.140 178.398 176.300 -0.069 0.000 1.127 83 R CA 1.792 57.852 56.100 -0.067 0.000 0.968 83 R CB -0.709 29.552 30.300 -0.065 0.000 0.861 83 R HN 0.401 nan 8.270 nan 0.000 0.440 84 A N 0.482 123.234 122.820 -0.114 0.000 1.877 84 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 84 A C 2.201 179.751 177.584 -0.058 0.000 1.186 84 A CA 1.638 53.624 52.037 -0.085 0.000 0.620 84 A CB -0.470 18.467 19.000 -0.105 0.000 0.822 84 A HN 0.373 nan 8.150 nan 0.000 0.443 85 R N -0.631 119.833 120.500 -0.060 0.000 2.073 85 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 85 R C 2.346 178.628 176.300 -0.031 0.000 1.134 85 R CA 1.548 57.622 56.100 -0.043 0.000 0.952 85 R CB -0.339 29.935 30.300 -0.043 0.000 0.850 85 R HN 0.795 nan 8.270 nan 0.000 0.433 86 E N 0.477 120.661 120.200 -0.028 0.000 2.209 86 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 86 E C 1.389 177.982 176.600 -0.012 0.000 0.993 86 E CA 1.259 57.649 56.400 -0.016 0.000 0.819 86 E CB 0.027 29.722 29.700 -0.009 0.000 0.745 86 E HN 0.398 nan 8.360 nan 0.000 0.477 87 A N 0.154 122.966 122.820 -0.014 0.000 2.218 87 A HA 0.266 4.585 4.320 -0.000 0.000 0.209 87 A C 1.606 179.182 177.584 -0.013 0.000 1.168 87 A CA 0.782 52.814 52.037 -0.009 0.000 0.804 87 A CB -0.254 18.742 19.000 -0.006 0.000 0.834 87 A HN 0.426 nan 8.150 nan 0.000 0.482 88 G N -0.845 107.944 108.800 -0.018 0.000 2.273 88 G HA2 0.066 4.026 3.960 -0.000 0.000 0.280 88 G HA3 0.066 4.026 3.960 -0.000 0.000 0.280 88 G C 0.386 175.273 174.900 -0.021 0.000 1.047 88 G CA 0.424 45.512 45.100 -0.019 0.000 0.869 88 G HN 1.572 nan 8.290 nan 0.000 0.502 89 A N 0.232 123.037 122.820 -0.026 0.000 2.520 89 A HA 0.510 4.829 4.320 -0.000 0.000 0.245 89 A C 1.135 178.701 177.584 -0.030 0.000 1.072 89 A CA 0.801 52.821 52.037 -0.028 0.000 0.761 89 A CB 0.328 19.306 19.000 -0.036 0.000 1.004 89 A HN 0.904 nan 8.150 nan 0.000 0.499 90 D N -0.153 120.230 120.400 -0.027 0.000 2.535 90 D HA 0.271 4.911 4.640 -0.000 0.000 0.229 90 D C -0.266 176.017 176.300 -0.029 0.000 1.238 90 D CA -0.147 53.836 54.000 -0.027 0.000 0.824 90 D CB -0.250 40.536 40.800 -0.022 0.000 1.045 90 D HN 0.458 nan 8.370 nan 0.000 0.500 91 C N 0.252 119.534 119.300 -0.031 0.000 3.283 91 C HA 0.790 5.250 4.460 -0.000 0.000 0.359 91 C C -1.669 173.300 174.990 -0.035 0.000 1.160 91 C CA -0.362 58.636 59.018 -0.033 0.000 1.232 91 C CB 0.867 28.590 27.740 -0.028 0.000 1.571 91 C HN 0.445 nan 8.230 nan 0.000 0.522 92 A N 3.924 126.721 122.820 -0.038 0.000 2.330 92 A HA 0.789 5.109 4.320 -0.000 0.000 0.313 92 A C -1.126 176.436 177.584 -0.036 0.000 1.124 92 A CA -0.363 51.651 52.037 -0.038 0.000 0.774 92 A CB 1.268 20.241 19.000 -0.046 0.000 1.198 92 A HN 1.222 nan 8.150 nan 0.000 0.465 93 V N 2.286 122.182 119.914 -0.030 0.000 2.334 93 V HA 0.587 4.706 4.120 -0.000 0.000 0.281 93 V C 0.532 176.609 176.094 -0.029 0.000 1.016 93 V CA -0.354 61.925 62.300 -0.035 0.000 0.832 93 V CB 1.082 32.885 31.823 -0.033 0.000 0.999 93 V HN 1.099 nan 8.190 nan 0.000 0.439 94 A N 5.276 128.073 122.820 -0.039 0.000 2.269 94 A HA 0.718 5.038 4.320 -0.000 0.000 0.302 94 A C -0.371 177.187 177.584 -0.042 0.000 1.266 94 A CA -0.371 51.647 52.037 -0.032 0.000 0.894 94 A CB 0.636 19.616 19.000 -0.034 0.000 1.147 94 A HN 0.717 nan 8.150 nan 0.000 0.537 95 V N 3.026 122.921 119.914 -0.031 0.000 2.304 95 V HA 0.782 4.902 4.120 -0.000 0.000 0.278 95 V C 0.689 176.763 176.094 -0.034 0.000 1.018 95 V CA 0.550 62.827 62.300 -0.038 0.000 0.814 95 V CB 0.039 31.842 31.823 -0.034 0.000 1.021 95 V HN 1.525 nan 8.190 nan 0.000 0.440 96 G N 3.155 111.931 108.800 -0.040 0.000 2.344 96 G HA2 0.516 4.476 3.960 -0.000 0.000 0.282 96 G HA3 0.516 4.476 3.960 -0.000 0.000 0.282 96 G C -0.187 174.688 174.900 -0.042 0.000 1.281 96 G CA 0.023 45.099 45.100 -0.040 0.000 0.877 96 G HN 0.878 nan 8.290 nan 0.000 0.494 97 G N -1.144 107.629 108.800 -0.045 0.000 2.543 97 G HA2 0.549 4.509 3.960 -0.000 0.000 0.267 97 G HA3 0.549 4.509 3.960 -0.000 0.000 0.267 97 G C 1.516 176.394 174.900 -0.037 0.000 1.406 97 G CA 0.599 45.674 45.100 -0.042 0.000 1.048 97 G HN 1.733 nan 8.290 nan 0.000 0.548 98 G N -0.288 108.488 108.800 -0.041 0.000 2.503 98 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 98 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 98 G C 1.976 176.831 174.900 -0.075 0.000 1.131 98 G CA 1.773 46.840 45.100 -0.055 0.000 0.756 98 G HN 0.524 nan 8.290 nan 0.000 0.572 99 S N -0.033 115.608 115.700 -0.097 0.000 2.402 99 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 99 S C 2.463 177.042 174.600 -0.035 0.000 1.021 99 S CA 1.578 59.727 58.200 -0.084 0.000 0.974 99 S CB -0.243 62.896 63.200 -0.102 0.000 0.800 99 S HN 0.468 nan 8.310 nan 0.000 0.484 100 T N 1.869 116.405 114.554 -0.029 0.000 2.851 100 T HA -0.040 4.310 4.350 -0.000 0.000 0.262 100 T C 2.092 176.785 174.700 -0.011 0.000 1.043 100 T CA 1.437 63.531 62.100 -0.010 0.000 1.140 100 T CB -0.639 68.221 68.868 -0.014 0.000 0.872 100 T HN 0.374 nan 8.240 nan 0.000 0.446 101 T N 1.424 115.967 114.554 -0.018 0.000 2.720 101 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 101 T C 2.248 176.945 174.700 -0.005 0.000 1.037 101 T CA 1.405 63.495 62.100 -0.016 0.000 1.144 101 T CB -0.844 68.016 68.868 -0.012 0.000 0.864 101 T HN 0.519 nan 8.240 nan 0.000 0.444 102 G N 1.272 110.072 108.800 -0.000 0.000 2.418 102 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 102 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 102 G C 1.504 176.415 174.900 0.019 0.000 1.158 102 G CA 0.700 45.812 45.100 0.021 0.000 0.771 102 G HN 0.412 nan 8.290 nan 0.000 0.545 103 L N 1.673 122.902 121.223 0.010 0.000 2.046 103 L HA 0.123 4.462 4.340 -0.000 0.000 0.208 103 L C 2.800 179.655 176.870 -0.025 0.000 1.077 103 L CA 2.292 57.133 54.840 0.001 0.000 0.747 103 L CB -1.022 41.052 42.059 0.024 0.000 0.896 103 L HN 0.171 nan 8.230 nan 0.000 0.432 104 G N -0.846 107.941 108.800 -0.022 0.000 2.440 104 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 104 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 104 G C 1.692 176.566 174.900 -0.043 0.000 1.154 104 G CA 0.847 45.925 45.100 -0.037 0.000 0.767 104 G HN 0.415 nan 8.290 nan 0.000 0.552 105 K N 0.537 120.922 120.400 -0.024 0.000 2.097 105 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 105 K C 2.932 179.491 176.600 -0.070 0.000 1.049 105 K CA 0.992 57.266 56.287 -0.022 0.000 0.933 105 K CB -0.198 32.326 32.500 0.041 0.000 0.717 105 K HN 0.285 nan 8.250 nan 0.000 0.442 106 A N 1.428 124.213 122.820 -0.059 0.000 1.898 106 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 106 A C 2.101 179.615 177.584 -0.116 0.000 1.181 106 A CA 1.161 53.139 52.037 -0.099 0.000 0.620 106 A CB -0.512 18.458 19.000 -0.050 0.000 0.819 106 A HN 0.160 nan 8.150 nan 0.000 0.442 107 I N -0.202 120.309 120.570 -0.098 0.000 2.226 107 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 107 I C 2.903 178.961 176.117 -0.099 0.000 1.100 107 I CA 1.079 62.317 61.300 -0.103 0.000 1.374 107 I CB -0.280 37.658 38.000 -0.104 0.000 1.057 107 I HN 0.354 nan 8.210 nan 0.000 0.413 108 A N 0.495 123.258 122.820 -0.095 0.000 1.969 108 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 108 A C 2.216 179.733 177.584 -0.112 0.000 1.169 108 A CA 1.112 53.096 52.037 -0.088 0.000 0.635 108 A CB -0.635 18.322 19.000 -0.073 0.000 0.810 108 A HN 0.352 nan 8.150 nan 0.000 0.445 109 L N -0.216 120.908 121.223 -0.164 0.000 2.046 109 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 109 L C 2.054 178.825 176.870 -0.165 0.000 1.077 109 L CA 2.163 56.867 54.840 -0.228 0.000 0.747 109 L CB -0.449 41.361 42.059 -0.414 0.000 0.896 109 L HN 0.341 nan 8.230 nan 0.000 0.432 110 E N -1.198 118.920 120.200 -0.136 0.000 2.170 110 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 110 E C 2.021 178.574 176.600 -0.079 0.000 0.981 110 E CA 1.394 57.733 56.400 -0.101 0.000 0.830 110 E CB -0.121 29.523 29.700 -0.092 0.000 0.775 110 E HN 0.697 nan 8.360 nan 0.000 0.470 111 T N -2.969 111.538 114.554 -0.078 0.000 2.971 111 T HA 0.409 4.759 4.350 -0.000 0.000 0.252 111 T C 1.032 175.699 174.700 -0.055 0.000 1.022 111 T CA 0.490 62.553 62.100 -0.063 0.000 0.980 111 T CB 0.753 69.583 68.868 -0.063 0.000 1.044 111 T HN 0.243 nan 8.240 nan 0.000 0.501 115 I N 0.550 121.094 120.570 -0.042 0.000 2.404 115 I HA 0.453 4.622 4.170 -0.000 0.000 0.293 115 I C -0.136 175.949 176.117 -0.052 0.000 0.992 115 I CA -1.191 60.081 61.300 -0.047 0.000 1.149 115 I CB 2.315 40.286 38.000 -0.047 0.000 1.315 115 I HN 0.013 nan 8.210 nan 0.000 0.446 116 V N 5.514 125.394 119.914 -0.057 0.000 2.347 116 V HA 0.555 4.675 4.120 -0.000 0.000 0.280 116 V C 0.399 176.442 176.094 -0.085 0.000 1.021 116 V CA -0.515 61.742 62.300 -0.072 0.000 0.847 116 V CB 1.266 33.049 31.823 -0.066 0.000 0.990 116 V HN 0.830 nan 8.190 nan 0.000 0.444 117 A N 6.651 129.403 122.820 -0.113 0.000 2.290 117 A HA 0.821 5.140 4.320 -0.000 0.000 0.310 117 A C -0.349 177.128 177.584 -0.178 0.000 1.202 117 A CA -0.423 51.538 52.037 -0.127 0.000 0.837 117 A CB 0.340 19.264 19.000 -0.126 0.000 1.139 117 A HN 0.805 nan 8.150 nan 0.000 0.509 118 I N 4.382 124.868 120.570 -0.141 0.000 2.555 118 I HA 0.245 4.415 4.170 -0.000 0.000 0.275 118 I C -2.563 173.487 176.117 -0.112 0.000 1.082 118 I CA -1.846 59.365 61.300 -0.148 0.000 1.167 118 I CB 1.572 39.511 38.000 -0.103 0.000 1.312 118 I HN 0.359 nan 8.210 nan 0.000 0.493 119 P HA 0.185 nan 4.420 nan 0.000 0.279 119 P C 0.653 177.957 177.300 0.006 0.000 1.239 119 P CA -0.128 62.956 63.100 -0.025 0.000 0.789 119 P CB 0.987 32.724 31.700 0.063 0.000 0.933 120 T N -2.482 112.054 114.554 -0.031 0.000 3.091 120 T HA 0.238 4.588 4.350 -0.000 0.000 0.277 120 T C 0.492 175.088 174.700 -0.173 0.000 0.996 120 T CA 0.026 62.083 62.100 -0.072 0.000 0.897 120 T CB -0.519 68.310 68.868 -0.065 0.000 1.109 120 T HN 0.493 nan 8.240 nan 0.000 0.534 121 T N -1.355 113.089 114.554 -0.182 0.000 2.693 121 T HA 0.572 4.922 4.350 -0.000 0.000 0.278 121 T C -0.519 174.003 174.700 -0.297 0.000 0.994 121 T CA -0.731 61.150 62.100 -0.365 0.000 1.033 121 T CB 0.934 69.697 68.868 -0.176 0.000 1.342 121 T HN -0.051 nan 8.240 nan 0.000 0.538 122 Y N -0.383 119.973 120.300 0.094 0.000 2.555 122 Y HA 0.628 5.178 4.550 -0.000 0.000 0.259 122 Y C 2.315 178.292 175.900 0.129 0.000 1.179 122 Y CA -0.633 57.530 58.100 0.105 0.000 1.230 122 Y CB -0.880 37.616 38.460 0.061 0.000 1.146 122 Y HN 0.814 nan 8.280 nan 0.000 0.526 123 A N 0.586 123.539 122.820 0.222 0.000 1.948 123 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 123 A C 2.423 180.207 177.584 0.333 0.000 1.177 123 A CA 1.881 54.063 52.037 0.240 0.000 0.636 123 A CB -1.137 17.940 19.000 0.130 0.000 0.815 123 A HN 0.789 nan 8.150 nan 0.000 0.449 124 G N -1.824 107.147 108.800 0.284 0.000 2.179 124 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 124 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 124 G C 1.224 176.224 174.900 0.166 0.000 0.977 124 G CA 1.332 46.598 45.100 0.277 0.000 0.641 124 G HN 1.161 nan 8.290 nan 0.000 0.533 125 S N 0.841 116.612 115.700 0.118 0.000 2.419 125 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 125 S C 2.309 176.938 174.600 0.050 0.000 1.019 125 S CA 1.901 60.135 58.200 0.057 0.000 0.982 125 S CB -0.287 62.934 63.200 0.035 0.000 0.789 125 S HN 0.808 nan 8.310 nan 0.000 0.490 126 E N 1.094 121.335 120.200 0.069 0.000 2.396 126 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 126 E C 1.356 177.984 176.600 0.046 0.000 1.023 126 E CA 1.372 57.789 56.400 0.029 0.000 0.857 126 E CB -0.536 29.156 29.700 -0.014 0.000 0.775 126 E HN 0.638 nan 8.360 nan 0.000 0.525 127 V N -1.100 118.876 119.914 0.103 0.000 3.070 127 V HA 0.325 4.444 4.120 -0.000 0.000 0.345 127 V C 0.300 176.420 176.094 0.043 0.000 1.403 127 V CA -0.014 62.358 62.300 0.120 0.000 1.155 127 V CB -0.223 31.773 31.823 0.287 0.000 1.140 127 V HN 0.221 nan 8.190 nan 0.000 0.505 128 T N -2.138 112.407 114.554 -0.015 0.000 2.887 128 T HA 0.653 5.002 4.350 -0.000 0.000 0.288 128 T C -2.452 172.185 174.700 -0.105 0.000 1.021 128 T CA -1.808 60.255 62.100 -0.063 0.000 1.000 128 T CB 2.503 71.344 68.868 -0.044 0.000 1.034 128 T HN 0.112 nan 8.240 nan 0.000 0.467 129 P HA 0.230 nan 4.420 nan 0.000 0.257 129 P C -0.179 177.122 177.300 0.002 0.000 1.325 129 P CA -0.215 62.829 63.100 -0.094 0.000 0.850 129 P CB -0.012 31.614 31.700 -0.124 0.000 1.324 130 V N 2.085 121.986 119.914 -0.021 0.000 2.407 130 V HA 0.235 4.355 4.120 -0.000 0.000 0.278 130 V C 0.130 176.224 176.094 -0.000 0.000 1.037 130 V CA -0.604 61.658 62.300 -0.065 0.000 0.900 130 V CB 0.106 31.873 31.823 -0.094 0.000 0.983 130 V HN 0.122 nan 8.190 nan 0.000 0.459 131 Y N 2.575 122.871 120.300 -0.007 0.000 2.587 131 Y HA 0.972 5.522 4.550 -0.000 0.000 0.337 131 Y C 0.210 176.124 175.900 0.023 0.000 1.065 131 Y CA -1.310 56.791 58.100 0.002 0.000 1.126 131 Y CB 1.913 40.369 38.460 -0.006 0.000 1.279 131 Y HN 0.657 nan 8.280 nan 0.000 0.489 132 G N 1.554 110.476 108.800 0.204 0.000 2.682 132 G HA2 0.655 4.614 3.960 -0.000 0.000 0.300 132 G HA3 0.655 4.614 3.960 -0.000 0.000 0.300 132 G C -2.202 172.819 174.900 0.201 0.000 1.391 132 G CA -1.088 44.100 45.100 0.147 0.000 0.990 132 G HN 0.739 nan 8.290 nan 0.000 0.501 133 L N 1.047 122.373 121.223 0.172 0.000 2.436 133 L HA 0.505 4.845 4.340 -0.000 0.000 0.268 133 L C -0.381 176.547 176.870 0.098 0.000 0.974 133 L CA -0.802 54.119 54.840 0.136 0.000 0.826 133 L CB 2.883 45.026 42.059 0.142 0.000 1.291 133 L HN 0.451 nan 8.230 nan 0.000 0.406 134 T N 1.569 116.171 114.554 0.080 0.000 2.749 134 T HA 0.357 4.706 4.350 -0.000 0.000 0.287 134 T C -0.547 174.176 174.700 0.039 0.000 0.970 134 T CA -0.360 61.771 62.100 0.051 0.000 0.980 134 T CB 1.356 70.253 68.868 0.048 0.000 0.924 134 T HN 0.470 nan 8.240 nan 0.000 0.456 135 E N 1.811 122.028 120.200 0.028 0.000 2.224 135 E HA 0.527 4.876 4.350 -0.000 0.000 0.265 135 E C 0.012 176.618 176.600 0.010 0.000 0.878 135 E CA -0.712 55.702 56.400 0.022 0.000 0.759 135 E CB 1.090 30.807 29.700 0.028 0.000 1.164 135 E HN 0.792 nan 8.360 nan 0.000 0.414 136 A N 3.366 126.190 122.820 0.007 0.000 2.704 136 A HA -0.224 4.096 4.320 -0.000 0.000 0.299 136 A C 1.241 178.818 177.584 -0.011 0.000 1.507 136 A CA 1.609 53.645 52.037 -0.001 0.000 0.776 136 A CB -2.361 16.639 19.000 -0.001 0.000 1.027 136 A HN 1.560 nan 8.150 nan 0.000 0.475 137 G N -2.528 106.264 108.800 -0.014 0.000 2.234 137 G HA2 0.005 3.965 3.960 -0.000 0.000 0.260 137 G HA3 0.005 3.965 3.960 -0.000 0.000 0.260 137 G C 0.929 175.796 174.900 -0.053 0.000 0.987 137 G CA 1.397 46.477 45.100 -0.033 0.000 0.625 137 G HN 2.865 nan 8.290 nan 0.000 0.532 138 T N -1.741 112.792 114.554 -0.035 0.000 2.807 138 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 138 T C -0.275 174.421 174.700 -0.007 0.000 0.993 138 T CA -0.233 61.845 62.100 -0.037 0.000 0.970 138 T CB 2.360 71.217 68.868 -0.019 0.000 0.950 138 T HN 0.434 nan 8.240 nan 0.000 0.441 139 K N 2.658 123.048 120.400 -0.016 0.000 2.339 139 K HA 0.253 4.572 4.320 -0.000 0.000 0.286 139 K C 0.093 176.760 176.600 0.112 0.000 1.050 139 K CA -0.628 55.684 56.287 0.042 0.000 0.956 139 K CB 0.574 33.072 32.500 -0.003 0.000 0.990 139 K HN 0.698 nan 8.250 nan 0.000 0.475 140 R N 2.692 123.241 120.500 0.081 0.000 2.393 140 R HA 0.255 4.595 4.340 -0.000 0.000 0.310 140 R C -0.972 175.338 176.300 0.017 0.000 0.968 140 R CA -0.437 55.694 56.100 0.051 0.000 0.867 140 R CB 1.316 31.650 30.300 0.057 0.000 1.124 140 R HN 0.787 nan 8.270 nan 0.000 0.450 141 T N 0.286 114.792 114.554 -0.081 0.000 2.924 141 T HA 0.841 5.191 4.350 -0.000 0.000 0.291 141 T C -0.083 174.368 174.700 -0.414 0.000 1.045 141 T CA -0.695 61.260 62.100 -0.243 0.000 1.015 141 T CB 2.105 70.863 68.868 -0.183 0.000 1.103 141 T HN 0.687 nan 8.240 nan 0.000 0.496 142 G N 0.321 108.571 108.800 -0.916 0.000 2.687 142 G HA2 0.663 4.622 3.960 -0.000 0.000 0.291 142 G HA3 0.663 4.622 3.960 -0.000 0.000 0.291 142 G C -1.803 172.657 174.900 -0.734 0.000 1.420 142 G CA -1.126 43.508 45.100 -0.777 0.000 0.796 142 G HN 0.837 nan 8.290 nan 0.000 0.485 143 R N 0.126 120.502 120.500 -0.206 0.000 2.621 143 R HA 0.569 4.908 4.340 -0.000 0.000 0.292 143 R C -2.121 174.275 176.300 0.160 0.000 0.969 143 R CA -0.614 55.475 56.100 -0.018 0.000 0.887 143 R CB 1.987 32.271 30.300 -0.027 0.000 1.180 143 R HN 0.522 nan 8.270 nan 0.000 0.450 144 D N 4.820 125.331 120.400 0.186 0.000 2.804 144 D HA 0.168 4.808 4.640 -0.000 0.000 0.209 144 D C -2.255 174.083 176.300 0.063 0.000 1.314 144 D CA -1.639 52.444 54.000 0.137 0.000 0.894 144 D CB 2.352 43.248 40.800 0.161 0.000 1.615 144 D HN 0.188 nan 8.370 nan 0.000 0.571 145 P HA -0.121 nan 4.420 nan 0.000 0.217 145 P C 1.384 178.674 177.300 -0.016 0.000 1.148 145 P CA 0.886 63.984 63.100 -0.003 0.000 0.828 145 P CB 0.275 31.987 31.700 0.020 0.000 0.783 146 R N 0.166 120.661 120.500 -0.009 0.000 2.139 146 R HA -0.130 4.209 4.340 -0.000 0.000 0.243 146 R C 1.792 178.070 176.300 -0.037 0.000 1.145 146 R CA 1.689 57.773 56.100 -0.026 0.000 0.976 146 R CB -0.595 29.683 30.300 -0.037 0.000 0.866 146 R HN 0.207 nan 8.270 nan 0.000 0.449 147 V N -1.351 118.549 119.914 -0.023 0.000 3.406 147 V HA 0.120 4.240 4.120 -0.000 0.000 0.263 147 V C 0.716 176.795 176.094 -0.025 0.000 1.172 147 V CA -0.039 62.249 62.300 -0.019 0.000 1.140 147 V CB -0.260 31.582 31.823 0.033 0.000 0.784 147 V HN 0.046 nan 8.190 nan 0.000 0.467 148 L N 3.138 124.332 121.223 -0.049 0.000 2.562 148 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 148 L C -2.197 174.640 176.870 -0.055 0.000 1.167 148 L CA -1.364 53.429 54.840 -0.079 0.000 0.917 148 L CB -0.090 41.880 42.059 -0.150 0.000 1.187 148 L HN 0.146 nan 8.230 nan 0.000 0.482 149 P HA 0.064 nan 4.420 nan 0.000 0.264 149 P C 0.025 177.301 177.300 -0.041 0.000 1.183 149 P CA -0.085 62.986 63.100 -0.048 0.000 0.763 149 P CB 0.489 32.154 31.700 -0.058 0.000 0.807 150 R N 0.988 121.466 120.500 -0.038 0.000 2.090 150 R HA 0.060 4.400 4.340 -0.000 0.000 0.228 150 R C 0.402 176.685 176.300 -0.030 0.000 1.110 150 R CA 1.241 57.326 56.100 -0.025 0.000 0.973 150 R CB -0.584 29.702 30.300 -0.024 0.000 0.869 150 R HN 0.461 nan 8.270 nan 0.000 0.440 151 T N 0.484 115.006 114.554 -0.054 0.000 2.952 151 T HA 0.464 4.813 4.350 -0.000 0.000 0.305 151 T C -0.917 173.705 174.700 -0.130 0.000 1.064 151 T CA -0.533 61.521 62.100 -0.076 0.000 1.008 151 T CB 3.026 71.855 68.868 -0.065 0.000 1.078 151 T HN -0.271 nan 8.240 nan 0.000 0.459 152 V N 3.662 123.460 119.914 -0.194 0.000 2.540 152 V HA 0.574 4.693 4.120 -0.000 0.000 0.302 152 V C -0.538 175.328 176.094 -0.381 0.000 1.035 152 V CA -0.820 61.270 62.300 -0.350 0.000 0.873 152 V CB 1.745 33.272 31.823 -0.494 0.000 0.992 152 V HN 0.798 nan 8.190 nan 0.000 0.428 153 I N 4.787 125.126 120.570 -0.384 0.000 2.382 153 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 153 I C -1.294 174.620 176.117 -0.338 0.000 1.007 153 I CA -0.501 60.633 61.300 -0.277 0.000 1.142 153 I CB 1.220 39.119 38.000 -0.168 0.000 1.289 153 I HN 0.509 nan 8.210 nan 0.000 0.453 154 Y N 4.250 124.421 120.300 -0.216 0.000 2.404 154 Y HA 0.304 4.854 4.550 -0.000 0.000 0.344 154 Y C 0.076 175.723 175.900 -0.422 0.000 0.970 154 Y CA -0.648 57.262 58.100 -0.317 0.000 1.180 154 Y CB 0.706 38.900 38.460 -0.443 0.000 1.138 154 Y HN 0.393 nan 8.280 nan 0.000 0.510 155 D N 6.235 126.563 120.400 -0.120 0.000 2.454 155 D HA 0.246 4.886 4.640 -0.000 0.000 0.247 155 D C -1.984 174.259 176.300 -0.096 0.000 1.129 155 D CA -2.489 51.429 54.000 -0.137 0.000 0.877 155 D CB 1.981 42.728 40.800 -0.088 0.000 1.082 155 D HN 0.197 nan 8.370 nan 0.000 0.537 156 P HA -0.129 nan 4.420 nan 0.000 0.221 156 P C 1.097 178.392 177.300 -0.010 0.000 1.145 156 P CA 0.559 63.638 63.100 -0.036 0.000 0.795 156 P CB 0.323 32.008 31.700 -0.025 0.000 0.775 157 A N 0.380 123.185 122.820 -0.025 0.000 1.972 157 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 157 A C 2.262 179.836 177.584 -0.017 0.000 1.169 157 A CA 1.113 53.140 52.037 -0.016 0.000 0.635 157 A CB -1.435 17.553 19.000 -0.021 0.000 0.810 157 A HN 0.184 nan 8.150 nan 0.000 0.446 158 L N -0.018 121.190 121.223 -0.024 0.000 2.552 158 L HA -0.032 4.307 4.340 -0.000 0.000 0.227 158 L C 2.182 179.037 176.870 -0.026 0.000 1.146 158 L CA 1.343 56.167 54.840 -0.027 0.000 0.858 158 L CB -0.448 41.590 42.059 -0.035 0.000 0.969 158 L HN 0.628 nan 8.230 nan 0.000 0.451 159 T N -5.866 108.681 114.554 -0.011 0.000 3.054 159 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 159 T C 1.647 176.352 174.700 0.007 0.000 1.035 159 T CA -0.043 62.048 62.100 -0.015 0.000 0.941 159 T CB 0.155 69.034 68.868 0.018 0.000 1.026 159 T HN -0.034 nan 8.240 nan 0.000 0.533 160 V N 2.063 121.983 119.914 0.009 0.000 2.332 160 V HA -0.026 4.094 4.120 -0.000 0.000 0.248 160 V C 2.811 178.907 176.094 0.003 0.000 1.055 160 V CA 2.221 64.528 62.300 0.013 0.000 1.038 160 V CB -1.090 30.736 31.823 0.006 0.000 0.651 160 V HN 0.703 nan 8.190 nan 0.000 0.450 161 G N -0.698 108.097 108.800 -0.008 0.000 2.920 161 G HA2 0.053 4.012 3.960 -0.000 0.000 0.208 161 G HA3 0.053 4.012 3.960 -0.000 0.000 0.208 161 G C 0.446 175.335 174.900 -0.018 0.000 1.159 161 G CA -0.280 44.812 45.100 -0.013 0.000 0.784 161 G HN 0.382 nan 8.290 nan 0.000 0.535 162 L N 2.033 123.242 121.223 -0.023 0.000 2.534 162 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 162 L C -1.943 174.923 176.870 -0.007 0.000 1.178 162 L CA -1.878 52.939 54.840 -0.038 0.000 0.907 162 L CB 0.427 42.438 42.059 -0.081 0.000 1.164 162 L HN -0.118 nan 8.230 nan 0.000 0.482 163 P HA 0.036 nan 4.420 nan 0.000 0.269 163 P C 0.246 177.568 177.300 0.037 0.000 1.217 163 P CA -0.132 62.975 63.100 0.011 0.000 0.783 163 P CB 0.415 32.121 31.700 0.011 0.000 0.898 164 R N 1.493 122.017 120.500 0.040 0.000 2.105 164 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 164 R C 2.089 178.467 176.300 0.131 0.000 1.135 164 R CA 2.195 58.343 56.100 0.079 0.000 0.967 164 R CB -1.072 29.249 30.300 0.035 0.000 0.861 164 R HN 0.697 nan 8.270 nan 0.000 0.442 165 G N 0.931 109.789 108.800 0.096 0.000 2.424 165 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 165 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 165 G C 1.217 176.169 174.900 0.086 0.000 1.202 165 G CA 0.401 45.557 45.100 0.095 0.000 0.793 165 G HN 0.292 nan 8.290 nan 0.000 0.534 166 L N 1.378 122.639 121.223 0.063 0.000 2.191 166 L HA 0.039 4.379 4.340 -0.000 0.000 0.212 166 L C 2.825 179.744 176.870 0.081 0.000 1.103 166 L CA 1.808 56.681 54.840 0.055 0.000 0.769 166 L CB -0.499 41.571 42.059 0.018 0.000 0.908 166 L HN 0.165 nan 8.230 nan 0.000 0.438 167 S N -1.412 114.353 115.700 0.109 0.000 2.382 167 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 167 S C 1.913 176.670 174.600 0.262 0.000 1.027 167 S CA 1.387 59.716 58.200 0.216 0.000 0.991 167 S CB -0.276 63.047 63.200 0.205 0.000 0.823 167 S HN 0.357 nan 8.310 nan 0.000 0.469 168 V N 2.074 122.088 119.914 0.166 0.000 2.302 168 V HA -0.132 3.988 4.120 -0.000 0.000 0.243 168 V C 2.902 179.051 176.094 0.092 0.000 1.036 168 V CA 1.980 64.344 62.300 0.107 0.000 1.020 168 V CB -1.528 30.349 31.823 0.089 0.000 0.657 168 V HN 0.727 nan 8.190 nan 0.000 0.453 169 T N -2.575 112.034 114.554 0.091 0.000 2.821 169 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 169 T C 2.038 176.793 174.700 0.092 0.000 1.046 169 T CA 1.768 63.912 62.100 0.073 0.000 1.139 169 T CB -0.439 68.467 68.868 0.063 0.000 0.871 169 T HN 0.358 nan 8.240 nan 0.000 0.454 170 S N 1.060 116.842 115.700 0.137 0.000 2.402 170 S HA 0.154 4.624 4.470 -0.000 0.000 0.229 170 S C 2.406 177.147 174.600 0.234 0.000 1.021 170 S CA 0.977 59.278 58.200 0.169 0.000 0.974 170 S CB -0.845 62.434 63.200 0.131 0.000 0.800 170 S HN 0.728 nan 8.310 nan 0.000 0.484 171 A N 1.063 124.043 122.820 0.268 0.000 1.930 171 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 171 A C 2.100 179.671 177.584 -0.022 0.000 1.175 171 A CA 1.142 53.224 52.037 0.074 0.000 0.627 171 A CB -0.621 18.353 19.000 -0.044 0.000 0.815 171 A HN 0.558 nan 8.150 nan 0.000 0.443 172 L N -0.242 120.977 121.223 -0.007 0.000 2.156 172 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 172 L C 2.454 179.276 176.870 -0.080 0.000 1.095 172 L CA 1.078 55.893 54.840 -0.042 0.000 0.770 172 L CB -0.447 41.602 42.059 -0.016 0.000 0.914 172 L HN 0.469 nan 8.230 nan 0.000 0.439 173 N N 0.749 119.400 118.700 -0.082 0.000 2.069 173 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 173 N C 1.808 177.007 175.510 -0.518 0.000 1.031 173 N CA 1.873 54.766 53.050 -0.261 0.000 0.852 173 N CB -0.052 38.294 38.487 -0.233 0.000 1.018 173 N HN 0.285 nan 8.380 nan 0.000 0.423 174 A N 0.733 123.362 122.820 -0.317 0.000 1.877 174 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 174 A C 2.491 179.927 177.584 -0.245 0.000 1.186 174 A CA 1.173 53.025 52.037 -0.308 0.000 0.620 174 A CB -0.793 18.188 19.000 -0.031 0.000 0.822 174 A HN 0.392 nan 8.150 nan 0.000 0.443 175 I N -0.116 120.353 120.570 -0.168 0.000 2.264 175 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 175 I C 2.953 179.001 176.117 -0.116 0.000 1.111 175 I CA 0.999 62.228 61.300 -0.118 0.000 1.382 175 I CB -0.310 37.631 38.000 -0.099 0.000 1.060 175 I HN 0.382 nan 8.210 nan 0.000 0.418 176 A N 0.429 123.142 122.820 -0.179 0.000 1.908 176 A HA -0.264 4.055 4.320 -0.000 0.000 0.218 176 A C 2.134 179.808 177.584 0.151 0.000 1.181 176 A CA 1.804 53.741 52.037 -0.167 0.000 0.627 176 A CB -0.890 17.934 19.000 -0.293 0.000 0.818 176 A HN 0.431 nan 8.150 nan 0.000 0.445 177 H N -0.115 119.091 119.070 0.227 0.000 2.319 177 H HA -0.054 4.502 4.556 -0.001 0.000 0.299 177 H C 2.544 177.884 175.328 0.019 0.000 1.092 177 H CA 1.457 57.621 56.048 0.193 0.000 1.302 177 H CB -1.021 28.811 29.762 0.116 0.000 1.373 177 H HN 0.520 nan 8.280 nan 0.000 0.497 178 A N 1.284 124.168 122.820 0.107 0.000 1.902 178 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 178 A C 2.729 180.286 177.584 -0.046 0.000 1.181 178 A CA 1.888 53.925 52.037 0.000 0.000 0.623 178 A CB -0.945 18.035 19.000 -0.034 0.000 0.818 178 A HN 0.448 nan 8.150 nan 0.000 0.443 179 A N -0.087 122.708 122.820 -0.043 0.000 1.883 179 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 179 A C 1.955 179.398 177.584 -0.234 0.000 1.186 179 A CA 1.749 53.748 52.037 -0.063 0.000 0.624 179 A CB -0.557 18.425 19.000 -0.030 0.000 0.822 179 A HN 0.627 nan 8.150 nan 0.000 0.444 180 E N -0.912 119.107 120.200 -0.303 0.000 2.152 180 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 180 E C 2.136 178.398 176.600 -0.563 0.000 0.983 180 E CA 0.580 56.525 56.400 -0.758 0.000 0.818 180 E CB -0.331 29.239 29.700 -0.217 0.000 0.758 180 E HN 0.624 nan 8.360 nan 0.000 0.467 181 G N 1.770 110.420 108.800 -0.250 0.000 2.442 181 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 181 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 181 G C 1.614 176.435 174.900 -0.131 0.000 1.141 181 G CA 0.439 45.446 45.100 -0.155 0.000 0.763 181 G HN 0.118 nan 8.290 nan 0.000 0.554 182 L N -0.250 120.893 121.223 -0.134 0.000 2.191 182 L HA -0.027 4.312 4.340 -0.000 0.000 0.212 182 L C 2.013 178.933 176.870 0.083 0.000 1.103 182 L CA 0.854 55.677 54.840 -0.028 0.000 0.769 182 L CB -0.222 41.844 42.059 0.012 0.000 0.908 182 L HN 0.608 nan 8.230 nan 0.000 0.438 183 Y N -2.353 118.007 120.300 0.100 0.000 2.660 183 Y HA 0.667 5.216 4.550 -0.000 0.000 0.254 183 Y C 0.689 176.723 175.900 0.223 0.000 1.176 183 Y CA -1.298 56.894 58.100 0.153 0.000 1.195 183 Y CB -1.135 37.425 38.460 0.168 0.000 1.190 183 Y HN -0.068 nan 8.280 nan 0.000 0.535 184 A N 1.804 124.728 122.820 0.172 0.000 2.520 184 A HA 0.134 4.454 4.320 -0.000 0.000 0.235 184 A C 1.704 179.291 177.584 0.006 0.000 1.065 184 A CA -0.034 52.078 52.037 0.125 0.000 0.764 184 A CB 0.240 19.230 19.000 -0.016 0.000 1.002 184 A HN 0.672 nan 8.150 nan 0.000 0.502 185 R N 0.256 120.553 120.500 -0.338 0.000 2.120 185 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 185 R C 0.091 176.183 176.300 -0.347 0.000 1.123 185 R CA 1.838 57.468 56.100 -0.783 0.000 0.975 185 R CB -0.016 29.371 30.300 -1.522 0.000 0.866 185 R HN 0.900 nan 8.270 nan 0.000 0.446 186 D N -0.435 119.836 120.400 -0.215 0.000 2.615 186 D HA 0.123 4.763 4.640 -0.000 0.000 0.236 186 D C -0.400 175.861 176.300 -0.064 0.000 1.233 186 D CA -0.265 53.666 54.000 -0.114 0.000 0.829 186 D CB 0.243 40.981 40.800 -0.103 0.000 1.024 186 D HN 0.190 nan 8.370 nan 0.000 0.490 187 A N 1.331 124.117 122.820 -0.057 0.000 2.561 187 A HA 0.357 4.677 4.320 -0.000 0.000 0.234 187 A C 0.385 177.916 177.584 -0.089 0.000 1.055 187 A CA -0.098 51.908 52.037 -0.053 0.000 0.756 187 A CB -0.176 18.815 19.000 -0.015 0.000 0.986 187 A HN 0.614 nan 8.150 nan 0.000 0.505 188 N N 0.669 119.273 118.700 -0.160 0.000 2.455 188 N HA 0.617 5.356 4.740 -0.000 0.000 0.278 188 N C -2.765 172.505 175.510 -0.401 0.000 1.291 188 N CA -1.786 51.026 53.050 -0.397 0.000 0.780 188 N CB 1.184 39.407 38.487 -0.441 0.000 1.520 188 N HN 0.072 nan 8.380 nan 0.000 0.486 189 P HA -0.055 nan 4.420 nan 0.000 0.218 189 P C 0.166 177.310 177.300 -0.260 0.000 1.149 189 P CA 0.725 63.610 63.100 -0.358 0.000 0.817 189 P CB 0.226 31.709 31.700 -0.361 0.000 0.785 196 E N 0.295 120.447 120.200 -0.080 0.000 2.077 196 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 196 E C 1.737 178.292 176.600 -0.074 0.000 0.989 196 E CA 1.696 58.058 56.400 -0.064 0.000 0.800 196 E CB -0.015 29.656 29.700 -0.049 0.000 0.746 196 E HN 0.540 nan 8.360 nan 0.000 0.452 197 E N -0.149 119.994 120.200 -0.094 0.000 2.077 197 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 197 E C 1.886 178.397 176.600 -0.148 0.000 0.989 197 E CA 1.684 58.026 56.400 -0.097 0.000 0.800 197 E CB -0.682 28.954 29.700 -0.106 0.000 0.746 197 E HN 0.326 nan 8.360 nan 0.000 0.452 198 G N 0.799 109.473 108.800 -0.209 0.000 2.418 198 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.217 198 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.217 198 G C 1.689 176.502 174.900 -0.146 0.000 1.158 198 G CA 1.073 46.033 45.100 -0.234 0.000 0.771 198 G HN 0.342 nan 8.290 nan 0.000 0.545 199 I N -0.175 120.331 120.570 -0.106 0.000 2.226 199 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 199 I C 2.883 178.960 176.117 -0.068 0.000 1.100 199 I CA 0.957 62.209 61.300 -0.080 0.000 1.374 199 I CB -0.255 37.710 38.000 -0.058 0.000 1.057 199 I HN 0.097 nan 8.210 nan 0.000 0.413 200 R N 0.918 121.384 120.500 -0.057 0.000 2.081 200 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 200 R C 2.439 178.722 176.300 -0.029 0.000 1.131 200 R CA 1.562 57.642 56.100 -0.035 0.000 0.960 200 R CB -0.236 30.051 30.300 -0.022 0.000 0.856 200 R HN 0.367 nan 8.270 nan 0.000 0.436 201 A N 0.807 123.609 122.820 -0.029 0.000 1.877 201 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 201 A C 2.143 179.699 177.584 -0.047 0.000 1.186 201 A CA 1.214 53.252 52.037 0.002 0.000 0.620 201 A CB -0.527 18.503 19.000 0.050 0.000 0.822 201 A HN 0.284 nan 8.150 nan 0.000 0.443 202 L N -0.802 120.363 121.223 -0.096 0.000 2.056 202 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 202 L C 3.054 179.858 176.870 -0.110 0.000 1.078 202 L CA 0.981 55.737 54.840 -0.139 0.000 0.749 202 L CB -0.460 41.499 42.059 -0.167 0.000 0.901 202 L HN 0.411 nan 8.230 nan 0.000 0.433 203 A N -0.109 122.664 122.820 -0.079 0.000 1.972 203 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 203 A C 2.451 180.003 177.584 -0.054 0.000 1.169 203 A CA 1.853 53.854 52.037 -0.059 0.000 0.635 203 A CB -0.605 18.373 19.000 -0.037 0.000 0.810 203 A HN 0.411 nan 8.150 nan 0.000 0.446 204 A N -0.925 121.870 122.820 -0.043 0.000 1.935 204 A HA 0.308 4.628 4.320 -0.000 0.000 0.214 204 A C 2.317 179.876 177.584 -0.042 0.000 1.178 204 A CA 1.413 53.433 52.037 -0.029 0.000 0.640 204 A CB -1.043 17.951 19.000 -0.010 0.000 0.825 204 A HN 0.655 nan 8.150 nan 0.000 0.447 205 G N 0.035 108.800 108.800 -0.057 0.000 2.421 205 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.217 205 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.217 205 G C 1.467 176.314 174.900 -0.089 0.000 1.143 205 G CA 0.962 46.026 45.100 -0.061 0.000 0.784 205 G HN 0.435 nan 8.290 nan 0.000 0.541 206 I N 1.608 122.091 120.570 -0.146 0.000 2.127 206 I HA -0.121 4.048 4.170 -0.000 0.000 0.241 206 I C 0.022 175.962 176.117 -0.296 0.000 1.075 206 I CA 1.249 62.419 61.300 -0.218 0.000 1.334 206 I CB -0.571 37.258 38.000 -0.286 0.000 1.040 206 I HN 0.156 nan 8.210 nan 0.000 0.405 207 P HA -0.076 nan 4.420 nan 0.000 0.220 207 P C 1.326 178.648 177.300 0.037 0.000 1.152 207 P CA 1.580 64.562 63.100 -0.195 0.000 0.812 207 P CB 0.001 31.690 31.700 -0.018 0.000 0.792 208 A N 0.022 122.850 122.820 0.013 0.000 1.898 208 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 208 A C 2.412 180.032 177.584 0.060 0.000 1.181 208 A CA 1.546 53.609 52.037 0.044 0.000 0.620 208 A CB -1.591 17.424 19.000 0.025 0.000 0.819 208 A HN 0.040 nan 8.150 nan 0.000 0.442 209 V N -1.380 118.567 119.914 0.055 0.000 2.358 209 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 209 V C 2.240 178.397 176.094 0.104 0.000 1.047 209 V CA 1.933 64.277 62.300 0.074 0.000 1.035 209 V CB -0.863 31.011 31.823 0.085 0.000 0.658 209 V HN 0.625 nan 8.190 nan 0.000 0.452 210 F N 1.904 121.838 119.950 -0.027 0.000 2.134 210 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 210 F C 2.251 178.073 175.800 0.037 0.000 1.097 210 F CA 2.229 60.237 58.000 0.013 0.000 1.264 210 F CB -0.337 38.678 39.000 0.025 0.000 1.001 210 F HN 0.269 nan 8.300 nan 0.000 0.479 211 N N -0.441 118.347 118.700 0.147 0.000 2.188 211 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 211 N C -0.497 174.997 175.510 -0.026 0.000 1.018 211 N CA 1.476 54.558 53.050 0.053 0.000 0.858 211 N CB -0.005 38.546 38.487 0.107 0.000 0.989 211 N HN 0.208 nan 8.380 nan 0.000 0.426 212 D N -1.472 118.925 120.400 -0.005 0.000 2.323 212 D HA 0.224 4.864 4.640 -0.000 0.000 0.242 212 D C -2.316 173.983 176.300 -0.002 0.000 1.347 212 D CA -1.784 52.207 54.000 -0.014 0.000 0.988 212 D CB 1.480 42.281 40.800 0.003 0.000 1.314 212 D HN 0.028 nan 8.370 nan 0.000 0.564 213 P HA 0.009 nan 4.420 nan 0.000 0.230 213 P C 0.815 178.124 177.300 0.014 0.000 1.158 213 P CA 0.368 63.472 63.100 0.006 0.000 0.769 213 P CB 0.327 32.021 31.700 -0.010 0.000 0.807 214 A N -0.504 122.319 122.820 0.005 0.000 2.275 214 A HA 0.032 4.352 4.320 -0.000 0.000 0.212 214 A C 0.884 178.477 177.584 0.015 0.000 1.201 214 A CA 0.008 52.049 52.037 0.008 0.000 0.843 214 A CB -0.815 18.185 19.000 -0.000 0.000 0.873 214 A HN 0.010 nan 8.150 nan 0.000 0.492 215 D N 0.653 121.065 120.400 0.021 0.000 2.344 215 D HA 0.198 4.838 4.640 -0.000 0.000 0.253 215 D C 0.913 177.234 176.300 0.035 0.000 1.255 215 D CA -0.073 53.943 54.000 0.026 0.000 0.894 215 D CB 0.311 41.127 40.800 0.027 0.000 1.067 215 D HN 0.288 nan 8.370 nan 0.000 0.492 216 L N 2.880 124.122 121.223 0.032 0.000 2.275 216 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 216 L C 1.630 178.532 176.870 0.054 0.000 1.119 216 L CA 0.614 55.477 54.840 0.038 0.000 0.790 216 L CB -0.041 42.034 42.059 0.027 0.000 0.919 216 L HN 0.344 nan 8.230 nan 0.000 0.443 217 D N 0.306 120.735 120.400 0.049 0.000 2.123 217 D HA -0.102 4.537 4.640 -0.000 0.000 0.200 217 D C 2.279 178.616 176.300 0.062 0.000 0.976 217 D CA 1.423 55.456 54.000 0.056 0.000 0.831 217 D CB 0.066 40.889 40.800 0.038 0.000 0.974 217 D HN 0.280 nan 8.370 nan 0.000 0.469 218 A N 1.505 124.356 122.820 0.052 0.000 1.902 218 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 218 A C 2.161 179.786 177.584 0.068 0.000 1.181 218 A CA 1.135 53.202 52.037 0.049 0.000 0.623 218 A CB -0.247 18.777 19.000 0.042 0.000 0.818 218 A HN 0.009 nan 8.150 nan 0.000 0.443 219 R N 0.259 120.810 120.500 0.085 0.000 2.081 219 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 219 R C 2.433 178.822 176.300 0.147 0.000 1.131 219 R CA 1.545 57.719 56.100 0.123 0.000 0.960 219 R CB -1.245 29.120 30.300 0.107 0.000 0.856 219 R HN 0.558 nan 8.270 nan 0.000 0.436 220 S N 1.335 117.125 115.700 0.149 0.000 2.370 220 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 220 S C 1.917 176.710 174.600 0.321 0.000 1.033 220 S CA 1.385 59.744 58.200 0.265 0.000 1.011 220 S CB -0.187 63.177 63.200 0.273 0.000 0.852 220 S HN 0.419 nan 8.310 nan 0.000 0.457 221 Q N 0.105 120.014 119.800 0.181 0.000 2.084 221 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 221 Q C 2.160 178.231 176.000 0.118 0.000 0.978 221 Q CA 1.751 57.648 55.803 0.156 0.000 0.844 221 Q CB -0.307 28.477 28.738 0.076 0.000 0.898 221 Q HN 0.578 nan 8.270 nan 0.000 0.426 222 C N -0.004 119.299 119.300 0.005 0.000 2.446 222 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 222 C C 2.505 177.397 174.990 -0.163 0.000 1.275 222 C CA 0.156 59.023 59.018 -0.251 0.000 1.727 222 C CB -0.977 26.426 27.740 -0.562 0.000 2.010 222 C HN 0.551 nan 8.230 nan 0.000 0.486 223 L N 0.069 121.375 121.223 0.139 0.000 2.056 223 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 223 L C 2.298 179.283 176.870 0.192 0.000 1.078 223 L CA 1.754 56.727 54.840 0.222 0.000 0.749 223 L CB -1.326 40.844 42.059 0.186 0.000 0.901 223 L HN 0.492 nan 8.230 nan 0.000 0.433 224 Y N 0.063 120.499 120.300 0.228 0.000 2.128 224 Y HA -0.147 4.403 4.550 -0.001 0.000 0.284 224 Y C 2.276 178.206 175.900 0.049 0.000 1.154 224 Y CA 1.775 59.954 58.100 0.131 0.000 1.149 224 Y CB -0.906 37.530 38.460 -0.039 0.000 0.976 224 Y HN 0.162 nan 8.280 nan 0.000 0.505 225 G N -0.115 108.592 108.800 -0.155 0.000 2.440 225 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 225 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 225 G C 1.829 176.634 174.900 -0.158 0.000 1.154 225 G CA 1.123 46.064 45.100 -0.265 0.000 0.767 225 G HN 0.643 nan 8.290 nan 0.000 0.552 226 A N -0.074 122.723 122.820 -0.039 0.000 1.930 226 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 226 A C 2.128 179.831 177.584 0.199 0.000 1.175 226 A CA 1.648 53.753 52.037 0.114 0.000 0.627 226 A CB -0.652 18.524 19.000 0.293 0.000 0.815 226 A HN 0.571 nan 8.150 nan 0.000 0.443 227 W N 0.869 122.118 121.300 -0.084 0.000 2.379 227 W HA -0.117 4.543 4.660 -0.000 0.000 0.307 227 W C 1.711 178.217 176.519 -0.021 0.000 1.200 227 W CA 1.601 58.942 57.345 -0.006 0.000 1.297 227 W CB -0.746 28.640 29.460 -0.123 0.000 1.140 227 W HN 0.233 nan 8.180 nan 0.000 0.507 228 L N -0.017 120.976 121.223 -0.384 0.000 2.046 228 L HA -0.291 4.048 4.340 -0.000 0.000 0.208 228 L C 2.561 179.306 176.870 -0.208 0.000 1.077 228 L CA 1.768 56.312 54.840 -0.495 0.000 0.747 228 L CB -1.342 40.355 42.059 -0.602 0.000 0.896 228 L HN -0.005 nan 8.230 nan 0.000 0.432 229 C N -0.002 119.245 119.300 -0.088 0.000 2.425 229 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 229 C C 2.864 177.938 174.990 0.141 0.000 1.280 229 C CA 0.869 59.913 59.018 0.043 0.000 1.744 229 C CB -1.545 26.245 27.740 0.083 0.000 1.989 229 C HN 0.706 nan 8.230 nan 0.000 0.491 230 G N 0.001 108.904 108.800 0.172 0.000 2.421 230 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 230 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 230 G C 1.660 176.611 174.900 0.086 0.000 1.143 230 G CA 1.483 46.677 45.100 0.158 0.000 0.784 230 G HN 0.505 nan 8.290 nan 0.000 0.541 231 T N 1.040 115.636 114.554 0.070 0.000 2.746 231 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 231 T C 2.564 177.263 174.700 -0.003 0.000 1.039 231 T CA 1.200 63.325 62.100 0.043 0.000 1.142 231 T CB -0.204 68.629 68.868 -0.059 0.000 0.866 231 T HN 0.072 nan 8.240 nan 0.000 0.444 232 V N 1.668 121.561 119.914 -0.035 0.000 2.295 232 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 232 V C 2.409 178.468 176.094 -0.058 0.000 1.049 232 V CA 1.282 63.554 62.300 -0.047 0.000 1.024 232 V CB -0.762 31.033 31.823 -0.047 0.000 0.648 232 V HN 0.327 nan 8.190 nan 0.000 0.447 233 L N 1.663 122.840 121.223 -0.075 0.000 2.079 233 L HA -0.084 4.255 4.340 -0.000 0.000 0.210 233 L C 2.213 179.018 176.870 -0.108 0.000 1.081 233 L CA 2.466 57.200 54.840 -0.177 0.000 0.752 233 L CB -1.197 40.620 42.059 -0.403 0.000 0.896 233 L HN 0.286 nan 8.230 nan 0.000 0.433 234 G N -1.926 106.857 108.800 -0.030 0.000 2.650 234 G HA2 0.030 3.990 3.960 -0.000 0.000 0.214 234 G HA3 0.030 3.990 3.960 -0.000 0.000 0.214 234 G C 1.283 176.245 174.900 0.104 0.000 1.136 234 G CA 0.430 45.565 45.100 0.058 0.000 0.789 234 G HN 0.598 nan 8.290 nan 0.000 0.536 235 G N -0.652 108.145 108.800 -0.004 0.000 2.781 235 G HA2 0.399 4.359 3.960 -0.000 0.000 0.208 235 G HA3 0.399 4.359 3.960 -0.000 0.000 0.208 235 G C 0.275 175.120 174.900 -0.091 0.000 1.099 235 G CA 0.851 45.901 45.100 -0.083 0.000 0.776 235 G HN 0.780 nan 8.290 nan 0.000 0.532 236 V N -2.545 117.323 119.914 -0.078 0.000 3.102 236 V HA 0.939 5.059 4.120 -0.000 0.000 0.312 236 V C 0.500 176.545 176.094 -0.081 0.000 1.135 236 V CA -0.455 61.798 62.300 -0.079 0.000 1.022 236 V CB 1.239 33.016 31.823 -0.077 0.000 1.056 236 V HN 0.254 nan 8.190 nan 0.000 0.436 240 L N 0.399 121.866 121.223 0.407 0.000 1.997 240 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 240 L C 2.162 179.135 176.870 0.172 0.000 1.074 240 L CA 3.736 58.750 54.840 0.290 0.000 0.763 240 L CB -1.167 41.005 42.059 0.188 0.000 0.890 240 L HN 0.954 nan 8.230 nan 0.000 0.434 241 H N -1.598 117.579 119.070 0.180 0.000 2.290 241 H HA -0.196 4.360 4.556 -0.001 0.000 0.298 241 H C 2.235 177.550 175.328 -0.021 0.000 1.087 241 H CA 2.459 58.550 56.048 0.071 0.000 1.291 241 H CB -0.233 29.581 29.762 0.087 0.000 1.369 241 H HN 0.587 nan 8.280 nan 0.000 0.492 242 H N 0.182 119.292 119.070 0.066 0.000 2.353 242 H HA -0.047 4.509 4.556 -0.001 0.000 0.300 242 H C 2.199 177.481 175.328 -0.077 0.000 1.090 242 H CA 1.423 57.494 56.048 0.038 0.000 1.327 242 H CB 0.137 30.011 29.762 0.187 0.000 1.383 242 H HN 0.210 nan 8.280 nan 0.000 0.508 243 K N 0.249 120.615 120.400 -0.057 0.000 2.026 243 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 243 K C 2.184 178.740 176.600 -0.073 0.000 1.048 243 K CA 0.677 56.852 56.287 -0.187 0.000 0.929 243 K CB -0.646 31.479 32.500 -0.625 0.000 0.713 243 K HN 0.191 nan 8.250 nan 0.000 0.439 244 L N 1.165 122.330 121.223 -0.097 0.000 2.093 244 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 244 L C 2.251 179.044 176.870 -0.129 0.000 1.085 244 L CA 1.519 56.312 54.840 -0.079 0.000 0.755 244 L CB -0.558 41.446 42.059 -0.091 0.000 0.904 244 L HN 0.120 nan 8.230 nan 0.000 0.435 245 C N -1.235 117.890 119.300 -0.292 0.000 2.440 245 C HA -0.162 4.298 4.460 -0.000 0.000 0.278 245 C C 2.737 177.661 174.990 -0.111 0.000 1.295 245 C CA 0.781 59.575 59.018 -0.373 0.000 1.738 245 C CB -1.304 25.865 27.740 -0.952 0.000 1.987 245 C HN 0.644 nan 8.230 nan 0.000 0.492 246 H N 0.921 119.940 119.070 -0.084 0.000 2.326 246 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 246 H C 2.078 177.391 175.328 -0.024 0.000 1.081 246 H CA 2.153 58.196 56.048 -0.009 0.000 1.334 246 H CB -0.382 29.380 29.762 -0.000 0.000 1.385 246 H HN 0.345 nan 8.280 nan 0.000 0.504 247 T N 1.967 116.586 114.554 0.108 0.000 2.635 247 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 247 T C 2.473 177.221 174.700 0.079 0.000 1.040 247 T CA 1.669 63.820 62.100 0.084 0.000 1.156 247 T CB -0.440 68.497 68.868 0.116 0.000 0.863 247 T HN 0.221 nan 8.240 nan 0.000 0.430 248 L N 0.481 121.765 121.223 0.101 0.000 2.017 248 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 248 L C 3.068 180.015 176.870 0.130 0.000 1.073 248 L CA 1.498 56.456 54.840 0.197 0.000 0.745 248 L CB -1.083 41.015 42.059 0.065 0.000 0.894 248 L HN 0.378 nan 8.230 nan 0.000 0.432 249 G N -0.496 108.306 108.800 0.003 0.000 2.418 249 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.217 249 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.217 249 G C 1.551 176.357 174.900 -0.156 0.000 1.158 249 G CA 0.788 45.875 45.100 -0.021 0.000 0.771 249 G HN 0.495 nan 8.290 nan 0.000 0.545 250 G N -0.074 108.544 108.800 -0.303 0.000 2.426 250 G HA2 0.038 3.997 3.960 -0.000 0.000 0.214 250 G HA3 0.038 3.997 3.960 -0.000 0.000 0.214 250 G C 1.979 176.707 174.900 -0.287 0.000 1.156 250 G CA 1.235 46.111 45.100 -0.372 0.000 0.802 250 G HN 0.414 nan 8.290 nan 0.000 0.534 251 S N -0.110 115.395 115.700 -0.324 0.000 2.478 251 S HA 0.208 4.677 4.470 -0.000 0.000 0.222 251 S C 1.055 175.087 174.600 -0.946 0.000 1.008 251 S CA 0.217 58.033 58.200 -0.640 0.000 0.928 251 S CB -0.042 62.683 63.200 -0.791 0.000 0.781 251 S HN 0.325 nan 8.310 nan 0.000 0.518 252 F N 0.859 120.785 119.950 -0.041 0.000 2.729 252 F HA 0.409 4.936 4.527 -0.001 0.000 0.315 252 F C 0.755 176.551 175.800 -0.008 0.000 1.102 252 F CA -0.646 57.343 58.000 -0.018 0.000 1.204 252 F CB -0.283 38.712 39.000 -0.009 0.000 1.052 252 F HN -0.010 nan 8.300 nan 0.000 0.551 253 N N 1.457 120.193 118.700 0.060 0.000 2.747 253 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 253 N C -0.687 174.886 175.510 0.105 0.000 1.107 253 N CA 0.310 53.398 53.050 0.064 0.000 0.707 253 N CB -1.288 37.231 38.487 0.054 0.000 1.054 253 N HN 0.264 nan 8.380 nan 0.000 0.555 254 L N 0.426 121.722 121.223 0.121 0.000 2.417 254 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 254 L C -1.383 175.563 176.870 0.126 0.000 1.158 254 L CA -1.551 53.355 54.840 0.110 0.000 0.819 254 L CB 0.265 42.380 42.059 0.094 0.000 1.112 254 L HN 0.064 nan 8.230 nan 0.000 0.458 255 P HA -0.012 nan 4.420 nan 0.000 0.268 255 P C 0.056 177.455 177.300 0.166 0.000 1.204 255 P CA 0.040 63.221 63.100 0.136 0.000 0.768 255 P CB 0.807 32.562 31.700 0.092 0.000 0.842 256 H N 4.338 123.490 119.070 0.137 0.000 2.253 256 H HA -0.188 4.368 4.556 -0.000 0.000 0.296 256 H C 1.994 177.463 175.328 0.236 0.000 1.067 256 H CA 2.962 59.129 56.048 0.198 0.000 1.245 256 H CB -0.612 29.239 29.762 0.149 0.000 1.364 256 H HN 0.458 nan 8.280 nan 0.000 0.494 257 A N 0.267 123.169 122.820 0.136 0.000 1.908 257 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 257 A C 2.263 179.886 177.584 0.066 0.000 1.181 257 A CA 2.086 54.169 52.037 0.076 0.000 0.627 257 A CB -0.564 18.511 19.000 0.124 0.000 0.818 257 A HN 0.643 nan 8.150 nan 0.000 0.445 258 E N -0.558 119.679 120.200 0.062 0.000 2.110 258 E HA -0.082 4.267 4.350 -0.000 0.000 0.193 258 E C 2.099 178.714 176.600 0.024 0.000 0.988 258 E CA 1.636 58.061 56.400 0.042 0.000 0.804 258 E CB -0.637 29.085 29.700 0.037 0.000 0.745 258 E HN 0.591 nan 8.360 nan 0.000 0.458 259 T N 0.245 114.801 114.554 0.003 0.000 2.708 259 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 259 T C 1.510 176.148 174.700 -0.104 0.000 1.037 259 T CA 1.269 63.333 62.100 -0.060 0.000 1.146 259 T CB -0.335 68.473 68.868 -0.100 0.000 0.865 259 T HN 0.301 nan 8.240 nan 0.000 0.435 260 H N 0.801 119.810 119.070 -0.101 0.000 2.319 260 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 260 H C 2.604 177.988 175.328 0.094 0.000 1.092 260 H CA 1.810 57.865 56.048 0.012 0.000 1.302 260 H CB -0.451 29.271 29.762 -0.066 0.000 1.373 260 H HN 0.312 nan 8.280 nan 0.000 0.497 261 T N 1.075 115.705 114.554 0.126 0.000 2.746 261 T HA -0.100 4.249 4.350 -0.000 0.000 0.267 261 T C 2.341 177.073 174.700 0.055 0.000 1.039 261 T CA 1.180 63.318 62.100 0.062 0.000 1.142 261 T CB -0.208 68.676 68.868 0.025 0.000 0.866 261 T HN 0.216 nan 8.240 nan 0.000 0.444 262 I N 0.430 121.038 120.570 0.062 0.000 2.286 262 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 262 I C 2.388 178.635 176.117 0.217 0.000 1.104 262 I CA 0.741 62.101 61.300 0.101 0.000 1.397 262 I CB -0.237 37.796 38.000 0.055 0.000 1.072 262 I HN 0.068 nan 8.210 nan 0.000 0.417 263 V N 0.608 120.626 119.914 0.172 0.000 2.453 263 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 263 V C 2.376 178.663 176.094 0.321 0.000 1.048 263 V CA 1.186 63.620 62.300 0.224 0.000 1.049 263 V CB -0.459 31.372 31.823 0.014 0.000 0.672 263 V HN 0.330 nan 8.190 nan 0.000 0.457 264 L N 1.314 122.714 121.223 0.295 0.000 1.997 264 L HA -0.156 4.183 4.340 -0.000 0.000 0.216 264 L C -0.102 176.799 176.870 0.052 0.000 1.074 264 L CA 2.722 57.599 54.840 0.062 0.000 0.763 264 L CB -1.752 40.207 42.059 -0.167 0.000 0.890 264 L HN 0.271 nan 8.230 nan 0.000 0.434 265 P HA -0.143 nan 4.420 nan 0.000 0.216 265 P C 1.007 178.218 177.300 -0.149 0.000 1.150 265 P CA 1.834 64.880 63.100 -0.090 0.000 0.837 265 P CB -0.173 31.446 31.700 -0.135 0.000 0.786 266 H N -1.149 118.005 119.070 0.139 0.000 2.436 266 H HA 0.141 4.697 4.556 -0.001 0.000 0.294 266 H C 2.004 177.427 175.328 0.157 0.000 1.048 266 H CA 1.182 57.308 56.048 0.130 0.000 1.353 266 H CB -0.626 29.205 29.762 0.115 0.000 1.414 266 H HN 0.051 nan 8.280 nan 0.000 0.536 267 A N 0.884 123.860 122.820 0.259 0.000 1.930 267 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 267 A C 2.176 179.901 177.584 0.235 0.000 1.175 267 A CA 1.020 53.200 52.037 0.239 0.000 0.627 267 A CB -0.616 18.571 19.000 0.312 0.000 0.815 267 A HN 0.303 nan 8.150 nan 0.000 0.443 268 L N -0.786 120.543 121.223 0.177 0.000 2.056 268 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 268 L C 3.098 180.032 176.870 0.107 0.000 1.078 268 L CA 1.004 55.931 54.840 0.145 0.000 0.749 268 L CB -0.616 41.505 42.059 0.102 0.000 0.901 268 L HN 0.419 nan 8.230 nan 0.000 0.433 269 A N -0.615 122.260 122.820 0.093 0.000 1.940 269 A HA -0.299 4.020 4.320 -0.000 0.000 0.219 269 A C 2.199 179.840 177.584 0.095 0.000 1.176 269 A CA 1.695 53.773 52.037 0.068 0.000 0.631 269 A CB -0.899 18.136 19.000 0.057 0.000 0.814 269 A HN 0.480 nan 8.150 nan 0.000 0.446 270 Y N 0.977 121.295 120.300 0.029 0.000 2.145 270 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 270 Y C 1.914 177.791 175.900 -0.038 0.000 1.145 270 Y CA 2.157 60.264 58.100 0.011 0.000 1.148 270 Y CB -0.069 38.416 38.460 0.042 0.000 0.981 270 Y HN 0.320 nan 8.280 nan 0.000 0.507 271 N N 0.041 118.851 118.700 0.184 0.000 2.422 271 N HA 0.038 4.778 4.740 -0.000 0.000 0.181 271 N C 1.750 177.189 175.510 -0.119 0.000 1.080 271 N CA 0.787 53.826 53.050 -0.019 0.000 0.893 271 N CB -0.277 38.110 38.487 -0.167 0.000 0.973 271 N HN 0.476 nan 8.380 nan 0.000 0.456 272 A N 1.192 123.977 122.820 -0.060 0.000 1.892 272 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 272 A C 2.316 179.860 177.584 -0.067 0.000 1.188 272 A CA 1.989 53.994 52.037 -0.053 0.000 0.631 272 A CB -0.829 18.158 19.000 -0.021 0.000 0.822 272 A HN 0.280 nan 8.150 nan 0.000 0.447 273 A N -0.573 122.198 122.820 -0.081 0.000 2.019 273 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 273 A C 2.363 179.902 177.584 -0.076 0.000 1.164 273 A CA 1.977 53.968 52.037 -0.076 0.000 0.644 273 A CB -0.733 18.212 19.000 -0.092 0.000 0.805 273 A HN 1.084 nan 8.150 nan 0.000 0.449 274 A N -0.583 122.177 122.820 -0.100 0.000 2.021 274 A HA 0.292 4.611 4.320 -0.000 0.000 0.216 274 A C 1.159 178.701 177.584 -0.069 0.000 1.163 274 A CA 1.354 53.334 52.037 -0.095 0.000 0.676 274 A CB -0.337 18.582 19.000 -0.136 0.000 0.818 274 A HN 1.177 nan 8.150 nan 0.000 0.453 275 V N -3.736 116.129 119.914 -0.081 0.000 2.502 275 V HA 0.324 4.444 4.120 -0.000 0.000 0.261 275 V C -1.993 174.103 176.094 0.003 0.000 0.996 275 V CA -0.938 61.343 62.300 -0.033 0.000 1.095 275 V CB 0.662 32.432 31.823 -0.088 0.000 1.325 275 V HN 0.167 nan 8.190 nan 0.000 0.574 276 P HA -0.137 nan 4.420 nan 0.000 0.219 276 P C 1.378 178.695 177.300 0.028 0.000 1.150 276 P CA 1.495 64.601 63.100 0.011 0.000 0.814 276 P CB 0.679 32.380 31.700 0.002 0.000 0.787 277 E N 0.437 120.659 120.200 0.037 0.000 2.051 277 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 277 E C 1.079 177.714 176.600 0.059 0.000 0.991 277 E CA 0.479 56.904 56.400 0.042 0.000 0.799 277 E CB -0.332 29.394 29.700 0.043 0.000 0.748 277 E HN 0.125 nan 8.360 nan 0.000 0.449 281 R N 0.361 120.875 120.500 0.024 0.000 2.090 281 R HA 0.163 4.502 4.340 -0.000 0.000 0.228 281 R C 1.760 178.067 176.300 0.011 0.000 1.110 281 R CA 1.648 57.756 56.100 0.014 0.000 0.973 281 R CB -0.310 29.998 30.300 0.013 0.000 0.869 281 R HN 0.599 nan 8.270 nan 0.000 0.440 282 I N 0.528 121.112 120.570 0.024 0.000 2.315 282 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 282 I C 2.362 178.485 176.117 0.009 0.000 1.117 282 I CA 1.322 62.632 61.300 0.017 0.000 1.404 282 I CB -0.183 37.837 38.000 0.034 0.000 1.071 282 I HN 0.112 nan 8.210 nan 0.000 0.419 283 R N 0.277 120.785 120.500 0.013 0.000 2.073 283 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 283 R C 2.454 178.756 176.300 0.003 0.000 1.134 283 R CA 1.362 57.467 56.100 0.008 0.000 0.952 283 R CB -0.383 29.922 30.300 0.009 0.000 0.850 283 R HN 0.276 nan 8.270 nan 0.000 0.433 284 R N 0.616 121.117 120.500 0.002 0.000 2.081 284 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 284 R C 2.076 178.374 176.300 -0.005 0.000 1.131 284 R CA 1.664 57.763 56.100 -0.001 0.000 0.960 284 R CB -0.221 30.078 30.300 -0.002 0.000 0.856 284 R HN 0.244 nan 8.270 nan 0.000 0.436 285 A N -0.264 122.552 122.820 -0.008 0.000 2.066 285 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 285 A C 1.901 179.477 177.584 -0.014 0.000 1.157 285 A CA 1.610 53.638 52.037 -0.015 0.000 0.670 285 A CB -0.380 18.606 19.000 -0.023 0.000 0.804 285 A HN 0.606 nan 8.150 nan 0.000 0.453 286 T N -4.691 109.857 114.554 -0.009 0.000 3.086 286 T HA 0.408 4.758 4.350 -0.000 0.000 0.250 286 T C 1.250 175.950 174.700 0.001 0.000 1.074 286 T CA 0.941 63.037 62.100 -0.006 0.000 0.988 286 T CB 0.056 68.922 68.868 -0.003 0.000 0.988 286 T HN 1.603 nan 8.240 nan 0.000 0.530 287 G N 1.139 109.939 108.800 0.001 0.000 2.198 287 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.257 287 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.257 287 G C 0.971 175.874 174.900 0.005 0.000 1.042 287 G CA 0.036 45.138 45.100 0.003 0.000 0.791 287 G HN 1.012 nan 8.290 nan 0.000 0.502 288 A N -0.720 122.103 122.820 0.005 0.000 2.067 288 A HA 0.446 4.766 4.320 -0.000 0.000 0.219 288 A C 3.001 180.586 177.584 0.003 0.000 1.158 288 A CA 2.061 54.101 52.037 0.005 0.000 0.661 288 A CB -0.596 18.407 19.000 0.005 0.000 0.801 288 A HN 2.646 nan 8.150 nan 0.000 0.452 289 G N -0.477 108.324 108.800 0.002 0.000 2.629 289 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.313 289 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.313 289 G C 0.626 175.525 174.900 -0.001 0.000 1.217 289 G CA 0.495 45.596 45.100 0.001 0.000 0.994 289 G HN 0.350 nan 8.290 nan 0.000 0.549 290 E N 1.981 122.180 120.200 -0.002 0.000 2.502 290 E HA 0.089 4.438 4.350 -0.000 0.000 0.194 290 E C 1.587 178.184 176.600 -0.006 0.000 1.062 290 E CA 0.399 56.797 56.400 -0.004 0.000 0.867 290 E CB 0.025 29.722 29.700 -0.005 0.000 0.888 290 E HN 0.654 nan 8.360 nan 0.000 0.510 291 Q N 0.924 120.721 119.800 -0.005 0.000 2.417 291 Q HA 0.115 4.455 4.340 -0.000 0.000 0.241 291 Q C 0.444 176.440 176.000 -0.007 0.000 1.008 291 Q CA -0.137 55.661 55.803 -0.008 0.000 0.901 291 Q CB 0.736 29.472 28.738 -0.004 0.000 1.259 291 Q HN 0.032 nan 8.270 nan 0.000 0.489 292 S N 0.144 115.837 115.700 -0.012 0.000 2.584 292 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 292 S C 0.927 175.526 174.600 -0.002 0.000 1.346 292 S CA -0.195 57.999 58.200 -0.010 0.000 1.018 292 S CB 1.157 64.344 63.200 -0.021 0.000 0.899 292 S HN 0.726 nan 8.310 nan 0.000 0.542 293 A N 2.556 125.379 122.820 0.006 0.000 1.877 293 A HA 0.117 4.436 4.320 -0.000 0.000 0.216 293 A C 2.464 180.055 177.584 0.011 0.000 1.186 293 A CA 1.939 53.984 52.037 0.015 0.000 0.620 293 A CB -1.785 17.233 19.000 0.030 0.000 0.822 293 A HN 1.408 nan 8.150 nan 0.000 0.443 294 A N -0.043 122.778 122.820 0.002 0.000 1.859 294 A HA 0.013 4.332 4.320 -0.000 0.000 0.217 294 A C 2.564 180.141 177.584 -0.011 0.000 1.198 294 A CA 2.833 54.859 52.037 -0.018 0.000 0.629 294 A CB -1.272 17.699 19.000 -0.047 0.000 0.830 294 A HN 1.232 nan 8.150 nan 0.000 0.446 295 A N -1.481 121.322 122.820 -0.028 0.000 1.933 295 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 295 A C 2.295 179.915 177.584 0.060 0.000 1.175 295 A CA 2.317 54.340 52.037 -0.025 0.000 0.628 295 A CB -1.244 17.721 19.000 -0.057 0.000 0.814 295 A HN 0.478 nan 8.150 nan 0.000 0.444 296 T N 0.398 114.975 114.554 0.039 0.000 2.777 296 T HA -0.062 4.287 4.350 -0.000 0.000 0.266 296 T C 1.784 176.519 174.700 0.059 0.000 1.040 296 T CA 1.470 63.596 62.100 0.044 0.000 1.141 296 T CB -0.336 68.545 68.868 0.022 0.000 0.868 296 T HN 0.366 nan 8.240 nan 0.000 0.444 297 L N -0.200 121.055 121.223 0.053 0.000 2.156 297 L HA 0.051 4.390 4.340 -0.000 0.000 0.208 297 L C 2.211 179.117 176.870 0.060 0.000 1.095 297 L CA 0.936 55.798 54.840 0.037 0.000 0.770 297 L CB -0.515 41.550 42.059 0.010 0.000 0.914 297 L HN 0.187 nan 8.230 nan 0.000 0.439 298 F N 1.465 121.380 119.950 -0.059 0.000 2.069 298 F HA -0.284 4.242 4.527 -0.000 0.000 0.298 298 F C 2.185 177.959 175.800 -0.043 0.000 1.113 298 F CA 1.935 59.900 58.000 -0.058 0.000 1.214 298 F CB -0.175 38.777 39.000 -0.079 0.000 0.978 298 F HN 0.116 nan 8.300 nan 0.000 0.474 299 D N 0.361 120.910 120.400 0.248 0.000 2.144 299 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 299 D C 2.205 178.482 176.300 -0.039 0.000 0.984 299 D CA 1.158 55.217 54.000 0.098 0.000 0.834 299 D CB -0.622 40.233 40.800 0.092 0.000 0.955 299 D HN 0.302 nan 8.370 nan 0.000 0.465 300 L N 0.601 121.826 121.223 0.004 0.000 2.131 300 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 300 L C 2.031 178.935 176.870 0.057 0.000 1.092 300 L CA 1.438 56.312 54.840 0.057 0.000 0.759 300 L CB -0.616 41.468 42.059 0.041 0.000 0.903 300 L HN -0.029 nan 8.230 nan 0.000 0.435 301 A N -1.401 121.371 122.820 -0.080 0.000 1.854 301 A HA -0.212 4.107 4.320 -0.000 0.000 0.214 301 A C 2.292 179.753 177.584 -0.205 0.000 1.192 301 A CA 1.438 53.397 52.037 -0.131 0.000 0.611 301 A CB -0.661 18.216 19.000 -0.206 0.000 0.832 301 A HN 0.549 nan 8.150 nan 0.000 0.442 302 Q N -0.571 119.029 119.800 -0.332 0.000 2.050 302 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 302 Q C 2.342 178.175 176.000 -0.277 0.000 0.980 302 Q CA 1.727 57.338 55.803 -0.321 0.000 0.840 302 Q CB -0.172 28.354 28.738 -0.354 0.000 0.898 302 Q HN 0.643 nan 8.270 nan 0.000 0.424 303 R N -0.642 119.643 120.500 -0.358 0.000 2.159 303 R HA -0.152 4.187 4.340 -0.000 0.000 0.237 303 R C 0.240 176.010 176.300 -0.882 0.000 1.131 303 R CA 1.578 57.342 56.100 -0.561 0.000 0.982 303 R CB -0.005 29.888 30.300 -0.678 0.000 0.868 303 R HN 0.415 nan 8.270 nan 0.000 0.453 304 H N -1.865 116.922 119.070 -0.471 0.000 2.472 304 H HA 0.290 4.846 4.556 -0.001 0.000 0.287 304 H C 0.643 175.737 175.328 -0.390 0.000 1.112 304 H CA 0.314 55.827 56.048 -0.891 0.000 1.021 304 H CB 1.242 30.499 29.762 -0.842 0.000 1.635 304 H HN 0.439 nan 8.280 nan 0.000 0.559 305 G N 0.313 109.030 108.800 -0.139 0.000 2.162 305 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.260 305 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.260 305 G C 0.552 175.460 174.900 0.014 0.000 0.976 305 G CA 0.134 45.246 45.100 0.020 0.000 0.655 305 G HN 0.713 nan 8.290 nan 0.000 0.533 306 A N 0.721 123.523 122.820 -0.030 0.000 2.322 306 A HA 0.746 5.066 4.320 -0.000 0.000 0.269 306 A C -1.206 176.335 177.584 -0.072 0.000 1.094 306 A CA -0.774 51.246 52.037 -0.029 0.000 0.807 306 A CB 0.491 19.469 19.000 -0.036 0.000 1.047 306 A HN 0.254 nan 8.150 nan 0.000 0.487 307 P HA 0.210 nan 4.420 nan 0.000 0.271 307 P C 0.390 177.627 177.300 -0.105 0.000 1.218 307 P CA 0.078 63.138 63.100 -0.067 0.000 0.780 307 P CB 0.949 32.626 31.700 -0.038 0.000 0.901 308 V N -1.785 118.053 119.914 -0.125 0.000 3.346 308 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 308 V C 0.311 176.412 176.094 0.012 0.000 1.457 308 V CA -0.044 62.170 62.300 -0.144 0.000 1.069 308 V CB -0.120 31.438 31.823 -0.442 0.000 0.944 308 V HN 0.578 nan 8.190 nan 0.000 0.449 309 A N 0.260 123.058 122.820 -0.036 0.000 2.359 309 A HA 0.778 5.098 4.320 -0.000 0.000 0.303 309 A C 0.446 177.950 177.584 -0.134 0.000 1.066 309 A CA -0.531 51.455 52.037 -0.085 0.000 0.730 309 A CB 1.620 20.535 19.000 -0.141 0.000 1.211 309 A HN 0.240 nan 8.150 nan 0.000 0.439 310 L N 1.586 122.726 121.223 -0.138 0.000 2.187 310 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 310 L C 2.657 179.428 176.870 -0.166 0.000 1.100 310 L CA 1.428 56.213 54.840 -0.093 0.000 0.765 310 L CB -0.331 41.729 42.059 0.002 0.000 0.904 310 L HN 0.973 nan 8.230 nan 0.000 0.437 311 R N 0.508 120.722 120.500 -0.477 0.000 2.105 311 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 311 R C 1.332 177.522 176.300 -0.185 0.000 1.135 311 R CA 1.902 57.690 56.100 -0.520 0.000 0.967 311 R CB -0.122 29.674 30.300 -0.839 0.000 0.861 311 R HN 0.370 nan 8.270 nan 0.000 0.442 312 D N 0.249 120.557 120.400 -0.153 0.000 2.355 312 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 312 D C 1.243 177.522 176.300 -0.036 0.000 1.004 312 D CA 0.773 54.728 54.000 -0.076 0.000 0.880 312 D CB 0.213 40.971 40.800 -0.069 0.000 0.911 312 D HN 0.547 nan 8.370 nan 0.000 0.528 313 I N -3.556 116.997 120.570 -0.027 0.000 3.762 313 I HA 0.507 4.677 4.170 -0.000 0.000 0.333 313 I C 0.667 176.799 176.117 0.024 0.000 1.566 313 I CA -0.469 60.833 61.300 0.004 0.000 1.129 313 I CB 0.575 38.581 38.000 0.010 0.000 1.218 313 I HN -0.108 nan 8.210 nan 0.000 0.456 317 E N 1.545 121.574 120.200 -0.285 0.000 2.160 317 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 317 E C 0.329 176.698 176.600 -0.386 0.000 0.991 317 E CA 1.702 57.669 56.400 -0.723 0.000 0.810 317 E CB 0.328 29.587 29.700 -0.735 0.000 0.742 317 E HN 0.473 nan 8.360 nan 0.000 0.466 318 E N 0.389 120.458 120.200 -0.219 0.000 2.472 318 E HA -0.111 4.239 4.350 -0.000 0.000 0.200 318 E C 0.695 177.221 176.600 -0.125 0.000 1.046 318 E CA 0.758 57.074 56.400 -0.139 0.000 0.871 318 E CB 0.177 29.833 29.700 -0.073 0.000 0.806 318 E HN 0.239 nan 8.360 nan 0.000 0.533 319 D N -0.749 119.540 120.400 -0.185 0.000 2.369 319 D HA 0.109 4.748 4.640 -0.000 0.000 0.211 319 D C 1.416 177.526 176.300 -0.316 0.000 1.077 319 D CA 0.046 53.920 54.000 -0.210 0.000 0.842 319 D CB 0.318 40.909 40.800 -0.348 0.000 0.947 319 D HN 0.191 nan 8.370 nan 0.000 0.509 320 L N 0.603 121.653 121.223 -0.289 0.000 2.093 320 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 320 L C 1.837 178.624 176.870 -0.139 0.000 1.085 320 L CA 0.963 55.654 54.840 -0.248 0.000 0.755 320 L CB -0.170 41.740 42.059 -0.248 0.000 0.904 320 L HN -0.108 nan 8.230 nan 0.000 0.435 321 D N -0.018 120.321 120.400 -0.102 0.000 2.104 321 D HA -0.220 4.419 4.640 -0.000 0.000 0.194 321 D C 2.209 178.506 176.300 -0.005 0.000 0.994 321 D CA 1.206 55.178 54.000 -0.047 0.000 0.830 321 D CB -0.176 40.602 40.800 -0.036 0.000 0.959 321 D HN 0.232 nan 8.370 nan 0.000 0.452 322 R N 0.731 121.245 120.500 0.024 0.000 2.075 322 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 322 R C 2.145 178.546 176.300 0.169 0.000 1.126 322 R CA 1.355 57.523 56.100 0.113 0.000 0.963 322 R CB -0.145 30.278 30.300 0.206 0.000 0.858 322 R HN 0.093 nan 8.270 nan 0.000 0.435 323 A N 0.832 123.725 122.820 0.121 0.000 1.908 323 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 323 A C 2.351 179.983 177.584 0.080 0.000 1.181 323 A CA 1.780 53.899 52.037 0.137 0.000 0.627 323 A CB -0.752 18.167 19.000 -0.134 0.000 0.818 323 A HN 0.552 nan 8.150 nan 0.000 0.445 324 A N -0.118 122.717 122.820 0.024 0.000 1.930 324 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 324 A C 1.780 179.387 177.584 0.039 0.000 1.175 324 A CA 1.727 53.777 52.037 0.021 0.000 0.627 324 A CB -0.511 18.491 19.000 0.002 0.000 0.815 324 A HN 0.489 nan 8.150 nan 0.000 0.443 325 D N 0.253 120.681 120.400 0.047 0.000 2.097 325 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 325 D C 1.878 178.214 176.300 0.059 0.000 0.989 325 D CA 1.409 55.437 54.000 0.047 0.000 0.827 325 D CB -0.377 40.450 40.800 0.045 0.000 0.966 325 D HN 0.529 nan 8.370 nan 0.000 0.456 326 I N 1.404 122.023 120.570 0.083 0.000 2.286 326 I HA -0.235 3.934 4.170 -0.000 0.000 0.248 326 I C 2.506 178.679 176.117 0.092 0.000 1.115 326 I CA 0.935 62.287 61.300 0.085 0.000 1.392 326 I CB -0.247 37.816 38.000 0.106 0.000 1.065 326 I HN -0.093 nan 8.210 nan 0.000 0.418 327 A N 0.363 123.238 122.820 0.093 0.000 2.019 327 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 327 A C 2.123 179.767 177.584 0.099 0.000 1.164 327 A CA 1.260 53.357 52.037 0.100 0.000 0.644 327 A CB -0.388 18.648 19.000 0.060 0.000 0.805 327 A HN 0.369 nan 8.150 nan 0.000 0.449 328 L N -1.459 119.801 121.223 0.062 0.000 2.607 328 L HA 0.169 4.508 4.340 -0.000 0.000 0.228 328 L C 2.516 179.410 176.870 0.039 0.000 1.123 328 L CA 1.114 55.974 54.840 0.034 0.000 0.890 328 L CB -0.892 41.177 42.059 0.017 0.000 1.103 328 L HN 0.450 nan 8.230 nan 0.000 0.468 329 A N -0.784 122.072 122.820 0.059 0.000 1.897 329 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 329 A C 1.479 179.098 177.584 0.058 0.000 1.181 329 A CA 0.959 53.027 52.037 0.051 0.000 0.620 329 A CB -0.100 18.930 19.000 0.051 0.000 0.821 329 A HN 0.279 nan 8.150 nan 0.000 0.443 330 S N 0.973 116.728 115.700 0.091 0.000 2.601 330 S HA 0.547 5.017 4.470 -0.000 0.000 0.312 330 S C -2.871 171.830 174.600 0.168 0.000 1.107 330 S CA -1.758 56.506 58.200 0.106 0.000 1.129 330 S CB 0.388 63.647 63.200 0.099 0.000 0.982 330 S HN 0.140 nan 8.310 nan 0.000 0.469 331 P HA 0.322 nan 4.420 nan 0.000 0.269 331 P C -1.188 176.195 177.300 0.138 0.000 1.209 331 P CA 0.017 63.127 63.100 0.016 0.000 0.776 331 P CB 0.160 31.855 31.700 -0.009 0.000 0.876 332 Y N -1.872 118.464 120.300 0.060 0.000 2.638 332 Y HA 0.539 5.089 4.550 -0.000 0.000 0.335 332 Y C -1.382 174.607 175.900 0.148 0.000 1.155 332 Y CA -1.818 56.347 58.100 0.109 0.000 1.046 332 Y CB 0.374 38.893 38.460 0.099 0.000 1.303 332 Y HN 0.374 nan 8.280 nan 0.000 0.460 333 W N 3.251 124.680 121.300 0.216 0.000 2.216 333 W HA 0.512 5.172 4.660 -0.001 0.000 0.326 333 W C -0.823 175.827 176.519 0.219 0.000 1.319 333 W CA 0.626 58.051 57.345 0.134 0.000 1.213 333 W CB 0.814 30.351 29.460 0.129 0.000 1.171 333 W HN 0.784 nan 8.180 nan 0.000 0.557 334 N N 4.540 122.772 118.700 -0.778 0.000 2.396 334 N HA 0.406 5.146 4.740 -0.000 0.000 0.275 334 N C -2.162 172.669 175.510 -1.132 0.000 1.218 334 N CA -1.575 51.093 53.050 -0.638 0.000 0.812 334 N CB 2.368 40.744 38.487 -0.185 0.000 1.592 334 N HN 0.040 nan 8.380 nan 0.000 0.480 335 P HA -0.076 nan 4.420 nan 0.000 0.218 335 P C -0.564 176.537 177.300 -0.332 0.000 1.149 335 P CA 1.075 63.854 63.100 -0.535 0.000 0.817 335 P CB 0.228 31.745 31.700 -0.306 0.000 0.785 336 R N -0.302 120.054 120.500 -0.240 0.000 2.562 336 R HA 0.399 4.738 4.340 -0.000 0.000 0.298 336 R C -2.735 173.511 176.300 -0.090 0.000 0.961 336 R CA -2.495 53.523 56.100 -0.136 0.000 0.881 336 R CB 1.072 31.311 30.300 -0.101 0.000 1.159 336 R HN -0.172 nan 8.270 nan 0.000 0.450 337 P HA -0.028 nan 4.420 nan 0.000 0.266 337 P C -0.544 176.766 177.300 0.018 0.000 1.195 337 P CA 0.008 63.056 63.100 -0.087 0.000 0.768 337 P CB 0.345 32.001 31.700 -0.075 0.000 0.838 338 I N 3.678 124.207 120.570 -0.068 0.000 2.337 338 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 338 I C 0.805 176.923 176.117 0.001 0.000 1.046 338 I CA 0.172 61.447 61.300 -0.042 0.000 1.324 338 I CB -0.304 37.556 38.000 -0.232 0.000 1.409 338 I HN 0.303 nan 8.210 nan 0.000 0.494 339 E N 5.348 125.601 120.200 0.089 0.000 2.317 339 E HA 0.338 4.687 4.350 -0.000 0.000 0.270 339 E C 0.617 177.256 176.600 0.065 0.000 0.885 339 E CA -0.727 55.705 56.400 0.053 0.000 0.760 339 E CB 2.566 32.291 29.700 0.043 0.000 1.227 339 E HN 0.402 nan 8.360 nan 0.000 0.434 340 R N 1.687 122.207 120.500 0.034 0.000 2.080 340 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 340 R C 1.827 178.151 176.300 0.041 0.000 1.137 340 R CA 2.098 58.216 56.100 0.031 0.000 0.943 340 R CB 0.109 30.419 30.300 0.017 0.000 0.846 340 R HN 0.651 nan 8.270 nan 0.000 0.431 341 E N -0.100 120.121 120.200 0.035 0.000 2.023 341 E HA -0.135 4.214 4.350 -0.000 0.000 0.196 341 E C -0.850 175.786 176.600 0.060 0.000 1.003 341 E CA 1.448 57.867 56.400 0.032 0.000 0.809 341 E CB -0.511 29.198 29.700 0.015 0.000 0.755 341 E HN 0.348 nan 8.360 nan 0.000 0.449 342 P HA -0.138 nan 4.420 nan 0.000 0.220 342 P C 1.555 179.020 177.300 0.276 0.000 1.148 342 P CA 0.927 64.121 63.100 0.156 0.000 0.803 342 P CB -0.077 31.686 31.700 0.106 0.000 0.782 343 I N 0.163 120.863 120.570 0.217 0.000 2.252 343 I HA -0.150 4.019 4.170 -0.000 0.000 0.245 343 I C 2.648 178.792 176.117 0.045 0.000 1.102 343 I CA 1.200 62.548 61.300 0.081 0.000 1.385 343 I CB -1.145 36.854 38.000 -0.001 0.000 1.064 343 I HN -0.032 nan 8.210 nan 0.000 0.414 344 R N 1.785 122.308 120.500 0.039 0.000 2.096 344 R HA -0.063 4.276 4.340 -0.000 0.000 0.235 344 R C 2.191 178.496 176.300 0.009 0.000 1.127 344 R CA 1.791 57.896 56.100 0.008 0.000 0.968 344 R CB -0.557 29.743 30.300 0.001 0.000 0.861 344 R HN 0.298 nan 8.270 nan 0.000 0.440 345 A N 0.553 123.395 122.820 0.036 0.000 1.968 345 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 345 A C 2.187 179.797 177.584 0.042 0.000 1.169 345 A CA 1.199 53.256 52.037 0.034 0.000 0.638 345 A CB -0.629 18.397 19.000 0.044 0.000 0.812 345 A HN 0.437 nan 8.150 nan 0.000 0.446 346 L N -0.469 120.804 121.223 0.084 0.000 2.017 346 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 346 L C 2.360 179.217 176.870 -0.021 0.000 1.073 346 L CA 1.606 56.498 54.840 0.086 0.000 0.745 346 L CB -0.278 41.856 42.059 0.125 0.000 0.894 346 L HN 0.401 nan 8.230 nan 0.000 0.432 347 L N -0.337 120.873 121.223 -0.023 0.000 2.083 347 L HA -0.245 4.094 4.340 -0.000 0.000 0.209 347 L C 2.675 179.517 176.870 -0.046 0.000 1.083 347 L CA 1.310 56.120 54.840 -0.050 0.000 0.752 347 L CB -0.440 41.587 42.059 -0.054 0.000 0.899 347 L HN 0.416 nan 8.230 nan 0.000 0.433 348 Q N 0.060 119.838 119.800 -0.037 0.000 2.046 348 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 348 Q C 2.211 178.211 176.000 -0.001 0.000 0.975 348 Q CA 1.964 57.762 55.803 -0.008 0.000 0.836 348 Q CB -0.223 28.505 28.738 -0.016 0.000 0.896 348 Q HN 0.422 nan 8.270 nan 0.000 0.428 349 A N 0.257 123.027 122.820 -0.083 0.000 1.902 349 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 349 A C 2.274 179.601 177.584 -0.428 0.000 1.181 349 A CA 1.850 53.785 52.037 -0.171 0.000 0.623 349 A CB -1.143 17.790 19.000 -0.110 0.000 0.818 349 A HN 0.510 nan 8.150 nan 0.000 0.443 350 A N -1.504 120.958 122.820 -0.595 0.000 1.898 350 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 350 A C 2.128 179.635 177.584 -0.129 0.000 1.181 350 A CA 1.630 53.380 52.037 -0.478 0.000 0.620 350 A CB -0.821 18.037 19.000 -0.237 0.000 0.819 350 A HN 0.730 nan 8.150 nan 0.000 0.442 351 Y N 0.820 121.029 120.300 -0.151 0.000 2.128 351 Y HA -0.206 4.343 4.550 -0.001 0.000 0.284 351 Y C 2.123 177.993 175.900 -0.050 0.000 1.154 351 Y CA 2.383 60.429 58.100 -0.090 0.000 1.149 351 Y CB -0.197 38.207 38.460 -0.093 0.000 0.976 351 Y HN 0.460 nan 8.280 nan 0.000 0.505 352 E N -0.924 119.251 120.200 -0.042 0.000 2.371 352 E HA 0.120 4.469 4.350 -0.000 0.000 0.194 352 E C 1.196 177.780 176.600 -0.026 0.000 1.012 352 E CA 0.505 56.873 56.400 -0.055 0.000 0.860 352 E CB -0.041 29.697 29.700 0.064 0.000 0.811 352 E HN 0.597 nan 8.360 nan 0.000 0.502 353 G N 1.581 110.400 108.800 0.032 0.000 2.225 353 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 353 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 353 G C 0.144 175.217 174.900 0.288 0.000 1.060 353 G CA 0.068 45.295 45.100 0.211 0.000 0.833 353 G HN 0.129 nan 8.290 nan 0.000 0.498 354 V N 0.650 120.673 119.914 0.182 0.000 2.521 354 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 354 V C 1.442 177.453 176.094 -0.137 0.000 1.034 354 V CA -0.183 62.151 62.300 0.058 0.000 1.045 354 V CB 1.162 33.013 31.823 0.047 0.000 0.974 354 V HN 0.566 nan 8.190 nan 0.000 0.480 355 R N 6.252 126.401 120.500 -0.585 0.000 2.421 355 R HA 0.185 4.524 4.340 -0.000 0.000 0.305 355 R C -2.288 173.681 176.300 -0.553 0.000 1.039 355 R CA -1.119 54.225 56.100 -1.260 0.000 1.003 355 R CB 0.482 30.182 30.300 -0.999 0.000 0.959 355 R HN 0.490 nan 8.270 nan 0.000 0.427 356 P HA 0.035 nan 4.420 nan 0.000 0.272 356 P C -0.773 176.420 177.300 -0.179 0.000 1.240 356 P CA -0.229 62.739 63.100 -0.219 0.000 0.791 356 P CB 0.562 32.144 31.700 -0.197 0.000 0.978 357 D N 0.000 120.337 120.400 -0.105 0.000 6.856 357 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 357 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 357 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 357 D HN 0.000 nan 8.370 nan 0.000 0.683