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 3krt_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLTVKDILDA IQSPDSTPAD IAALPLPESY RAITVHKDET EMFAGLETRD DATA SEQUENCE KDPRKSIHLD DVPVPELGPG EALVAVMASS VNYNSVHTSI FEPLSTFGFL DATA SEQUENCE ERYGRVSDLA KRHDLPYHVI GSDLAGVVLR TGPGVNAWQA GDEVVAHCLS DATA SEQUENCE VELESSDGHN DTMLDPEQRI WGFETNFGGL AEIALVKSNQ LMPKPDHLSW DATA SEQUENCE EEAAAPGLVN STAYRQLVSR NGAGMKQGDN VLIWGASGGL GSYATQFALA DATA SEQUENCE GGANPICVVS SPQKAEICRA MGAEAIIDRN AEGYRFWKDE NTQDPKEWKR DATA SEQUENCE FGKRIRELTG GEDIDIVFEH PGRETFGASV FVTRKGGTIT TCASTSGYMH DATA SEQUENCE EYDNRYLWMS LKRIIGSHFA NYREAWEANR LIAKGRIHPT LSKVYSLEDT DATA SEQUENCE GQAAYDVHRN LHQGKVGVLC LAPEEGLGVR DREKRAQHLD AINRFR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 L N 2.805 124.033 121.223 0.009 0.000 2.418 3 L HA 0.483 4.823 4.340 0.001 0.000 0.274 3 L C 0.753 177.630 176.870 0.012 0.000 1.135 3 L CA 0.578 55.423 54.840 0.008 0.000 0.870 3 L CB 0.573 42.636 42.059 0.005 0.000 1.154 3 L HN 0.976 nan 8.230 nan 0.000 0.462 4 T N 0.994 115.555 114.554 0.011 0.000 2.847 4 T HA 0.239 4.589 4.350 0.001 0.000 0.279 4 T C 1.314 176.021 174.700 0.012 0.000 0.984 4 T CA -0.656 61.453 62.100 0.016 0.000 0.988 4 T CB 1.355 70.231 68.868 0.014 0.000 1.040 4 T HN 0.306 nan 8.240 nan 0.000 0.528 5 V N 0.949 120.875 119.914 0.019 0.000 2.490 5 V HA -0.090 4.030 4.120 0.001 0.000 0.250 5 V C 2.776 178.866 176.094 -0.007 0.000 1.061 5 V CA 1.978 64.282 62.300 0.007 0.000 1.064 5 V CB -1.064 30.774 31.823 0.024 0.000 0.670 5 V HN 0.946 nan 8.190 nan 0.000 0.461 6 K N 0.900 121.300 120.400 -0.000 0.000 2.074 6 K HA -0.221 4.099 4.320 0.001 0.000 0.209 6 K C 1.725 178.322 176.600 -0.006 0.000 1.048 6 K CA 2.030 58.314 56.287 -0.004 0.000 0.926 6 K CB -0.410 32.091 32.500 0.002 0.000 0.713 6 K HN 0.534 nan 8.250 nan 0.000 0.444 7 D N 0.201 120.600 120.400 -0.003 0.000 2.144 7 D HA -0.164 4.476 4.640 0.001 0.000 0.199 7 D C 1.957 178.252 176.300 -0.008 0.000 0.984 7 D CA 1.285 55.283 54.000 -0.003 0.000 0.834 7 D CB -0.176 40.625 40.800 0.000 0.000 0.955 7 D HN 0.335 nan 8.370 nan 0.000 0.465 8 I N 0.674 121.234 120.570 -0.016 0.000 2.202 8 I HA -0.195 3.976 4.170 0.001 0.000 0.242 8 I C 2.635 178.729 176.117 -0.038 0.000 1.091 8 I CA 0.497 61.780 61.300 -0.028 0.000 1.368 8 I CB -0.177 37.798 38.000 -0.040 0.000 1.058 8 I HN 0.003 nan 8.210 nan 0.000 0.410 9 L N 0.842 122.040 121.223 -0.043 0.000 1.990 9 L HA -0.317 4.024 4.340 0.001 0.000 0.213 9 L C 2.135 178.992 176.870 -0.022 0.000 1.072 9 L CA 2.171 56.982 54.840 -0.049 0.000 0.755 9 L CB -0.553 41.481 42.059 -0.042 0.000 0.889 9 L HN 0.271 nan 8.230 nan 0.000 0.432 10 D N -0.285 120.109 120.400 -0.010 0.000 2.133 10 D HA -0.241 4.400 4.640 0.001 0.000 0.192 10 D C 2.046 178.350 176.300 0.008 0.000 1.001 10 D CA 1.855 55.857 54.000 0.002 0.000 0.844 10 D CB -0.012 40.790 40.800 0.003 0.000 0.944 10 D HN 0.470 nan 8.370 nan 0.000 0.447 11 A N -0.517 122.305 122.820 0.003 0.000 2.016 11 A HA 0.031 4.351 4.320 0.001 0.000 0.217 11 A C 2.153 179.748 177.584 0.017 0.000 1.162 11 A CA 0.399 52.442 52.037 0.010 0.000 0.662 11 A CB -0.342 18.661 19.000 0.006 0.000 0.812 11 A HN 0.201 nan 8.150 nan 0.000 0.450 12 I N -0.819 119.755 120.570 0.006 0.000 2.353 12 I HA -0.229 3.941 4.170 0.001 0.000 0.248 12 I C 2.630 178.783 176.117 0.060 0.000 1.119 12 I CA 1.150 62.463 61.300 0.022 0.000 1.417 12 I CB -0.098 37.880 38.000 -0.037 0.000 1.078 12 I HN 0.395 nan 8.210 nan 0.000 0.421 13 Q N 0.122 119.950 119.800 0.046 0.000 2.354 13 Q HA 0.019 4.359 4.340 0.001 0.000 0.203 13 Q C 0.960 176.993 176.000 0.056 0.000 0.933 13 Q CA 0.263 56.105 55.803 0.065 0.000 0.901 13 Q CB 0.189 28.957 28.738 0.049 0.000 1.007 13 Q HN 0.506 nan 8.270 nan 0.000 0.495 14 S N 1.223 116.947 115.700 0.041 0.000 2.552 14 S HA 0.027 4.497 4.470 0.001 0.000 0.289 14 S C -2.015 172.610 174.600 0.042 0.000 1.304 14 S CA -1.088 57.134 58.200 0.036 0.000 1.063 14 S CB 0.681 63.898 63.200 0.028 0.000 0.848 14 S HN -0.068 nan 8.310 nan 0.000 0.499 15 P HA -0.056 nan 4.420 nan 0.000 0.210 15 P C 0.042 177.364 177.300 0.037 0.000 1.191 15 P CA 1.354 64.476 63.100 0.037 0.000 0.917 15 P CB -0.332 31.386 31.700 0.029 0.000 0.778 16 D N -0.859 119.560 120.400 0.030 0.000 2.896 16 D HA 0.197 4.838 4.640 0.001 0.000 0.240 16 D C -0.312 176.005 176.300 0.029 0.000 1.193 16 D CA -0.327 53.690 54.000 0.029 0.000 0.983 16 D CB -0.649 40.165 40.800 0.023 0.000 1.074 16 D HN -0.135 nan 8.370 nan 0.000 0.496 17 S N 0.637 116.358 115.700 0.035 0.000 2.480 17 S HA 0.530 5.000 4.470 0.001 0.000 0.286 17 S C 0.176 174.800 174.600 0.039 0.000 1.180 17 S CA -0.632 57.588 58.200 0.034 0.000 1.075 17 S CB 0.507 63.728 63.200 0.035 0.000 0.996 17 S HN 0.492 nan 8.310 nan 0.000 0.487 18 T N 2.825 117.400 114.554 0.035 0.000 2.948 18 T HA 0.546 4.896 4.350 0.001 0.000 0.285 18 T C -1.984 172.740 174.700 0.040 0.000 1.019 18 T CA -1.854 60.269 62.100 0.037 0.000 1.013 18 T CB 0.825 69.712 68.868 0.031 0.000 1.117 18 T HN 0.326 nan 8.240 nan 0.000 0.533 19 P HA -0.146 nan 4.420 nan 0.000 0.217 19 P C 1.541 178.863 177.300 0.037 0.000 1.148 19 P CA 1.593 64.722 63.100 0.047 0.000 0.834 19 P CB -0.446 31.284 31.700 0.050 0.000 0.783 20 A N 0.217 123.055 122.820 0.031 0.000 1.898 20 A HA -0.187 4.133 4.320 0.001 0.000 0.216 20 A C 2.000 179.597 177.584 0.022 0.000 1.181 20 A CA 1.862 53.913 52.037 0.025 0.000 0.620 20 A CB -1.058 17.954 19.000 0.021 0.000 0.819 20 A HN 0.117 nan 8.150 nan 0.000 0.442 21 D N -0.019 120.395 120.400 0.023 0.000 2.183 21 D HA -0.077 4.564 4.640 0.001 0.000 0.203 21 D C 1.807 178.117 176.300 0.017 0.000 0.969 21 D CA 0.766 54.777 54.000 0.019 0.000 0.842 21 D CB -0.176 40.636 40.800 0.020 0.000 0.957 21 D HN 0.341 nan 8.370 nan 0.000 0.484 22 I N 1.448 122.031 120.570 0.021 0.000 2.286 22 I HA -0.102 4.069 4.170 0.001 0.000 0.245 22 I C 2.558 178.684 176.117 0.014 0.000 1.104 22 I CA 0.426 61.736 61.300 0.017 0.000 1.397 22 I CB -1.345 36.669 38.000 0.023 0.000 1.072 22 I HN -0.139 nan 8.210 nan 0.000 0.417 23 A N 1.011 123.844 122.820 0.020 0.000 1.933 23 A HA -0.109 4.212 4.320 0.001 0.000 0.218 23 A C 2.511 180.103 177.584 0.013 0.000 1.175 23 A CA 1.961 54.009 52.037 0.019 0.000 0.628 23 A CB -0.682 18.332 19.000 0.024 0.000 0.814 23 A HN 0.406 nan 8.150 nan 0.000 0.444 24 A N -1.031 121.797 122.820 0.013 0.000 2.014 24 A HA 0.283 4.603 4.320 0.001 0.000 0.218 24 A C 0.831 178.419 177.584 0.007 0.000 1.163 24 A CA 0.272 52.315 52.037 0.010 0.000 0.652 24 A CB -0.435 18.571 19.000 0.011 0.000 0.808 24 A HN 0.368 nan 8.150 nan 0.000 0.449 25 L N 1.644 122.871 121.223 0.006 0.000 2.525 25 L HA 0.148 4.488 4.340 0.001 0.000 0.278 25 L C -1.738 175.132 176.870 0.000 0.000 1.218 25 L CA -1.203 53.639 54.840 0.002 0.000 0.878 25 L CB -0.123 41.936 42.059 -0.001 0.000 1.127 25 L HN 0.222 nan 8.230 nan 0.000 0.492 26 P HA 0.173 nan 4.420 nan 0.000 0.276 26 P C -0.644 176.654 177.300 -0.003 0.000 1.244 26 P CA -0.692 62.408 63.100 -0.000 0.000 0.801 26 P CB 0.727 32.428 31.700 0.002 0.000 1.006 27 L N 2.871 124.091 121.223 -0.005 0.000 2.453 27 L HA 0.209 4.549 4.340 0.001 0.000 0.272 27 L C -1.429 175.443 176.870 0.004 0.000 1.182 27 L CA -1.572 53.264 54.840 -0.007 0.000 0.858 27 L CB -0.363 41.688 42.059 -0.012 0.000 1.120 27 L HN 0.324 nan 8.230 nan 0.000 0.474 28 P HA 0.080 nan 4.420 nan 0.000 0.273 28 P C -0.326 177.001 177.300 0.044 0.000 1.250 28 P CA -0.274 62.842 63.100 0.027 0.000 0.793 28 P CB 0.934 32.656 31.700 0.036 0.000 1.011 29 E N -0.808 119.421 120.200 0.049 0.000 2.431 29 E HA 0.081 4.431 4.350 0.001 0.000 0.200 29 E C 0.415 177.056 176.600 0.068 0.000 0.995 29 E CA 0.239 56.668 56.400 0.048 0.000 0.915 29 E CB 0.458 30.174 29.700 0.027 0.000 0.930 29 E HN 0.547 nan 8.360 nan 0.000 0.496 30 S N -0.282 115.469 115.700 0.085 0.000 2.607 30 S HA 0.583 5.053 4.470 0.001 0.000 0.273 30 S C -1.135 173.563 174.600 0.164 0.000 1.148 30 S CA -0.984 57.258 58.200 0.069 0.000 0.833 30 S CB 1.313 64.506 63.200 -0.012 0.000 1.130 30 S HN 0.218 nan 8.310 nan 0.000 0.470 31 Y N -1.184 119.122 120.300 0.009 0.000 2.609 31 Y HA 0.720 5.271 4.550 0.000 0.000 0.336 31 Y C -0.840 175.068 175.900 0.014 0.000 1.129 31 Y CA -1.420 56.687 58.100 0.012 0.000 1.040 31 Y CB 0.920 39.394 38.460 0.023 0.000 1.310 31 Y HN 0.758 nan 8.280 nan 0.000 0.460 32 R N 1.793 122.381 120.500 0.147 0.000 2.340 32 R HA 0.770 5.110 4.340 0.001 0.000 0.300 32 R C -0.973 175.425 176.300 0.163 0.000 1.069 32 R CA -0.277 55.864 56.100 0.069 0.000 0.984 32 R CB 1.124 31.465 30.300 0.069 0.000 1.003 32 R HN 0.867 nan 8.270 nan 0.000 0.459 33 A N 3.955 126.811 122.820 0.060 0.000 2.488 33 A HA 0.397 4.717 4.320 0.001 0.000 0.298 33 A C -0.696 176.937 177.584 0.082 0.000 1.044 33 A CA -0.817 51.296 52.037 0.126 0.000 0.693 33 A CB 1.223 20.276 19.000 0.088 0.000 1.272 33 A HN 0.496 nan 8.150 nan 0.000 0.402 34 I N 1.994 122.617 120.570 0.090 0.000 2.496 34 I HA 0.415 4.586 4.170 0.001 0.000 0.285 34 I C 0.453 176.620 176.117 0.083 0.000 1.080 34 I CA 0.726 62.063 61.300 0.061 0.000 1.404 34 I CB 0.719 38.732 38.000 0.021 0.000 1.403 34 I HN 0.637 nan 8.210 nan 0.000 0.539 35 T N 5.286 119.911 114.554 0.118 0.000 2.900 35 T HA 0.556 4.907 4.350 0.001 0.000 0.303 35 T C -0.813 174.032 174.700 0.243 0.000 1.142 35 T CA -0.347 61.882 62.100 0.214 0.000 1.007 35 T CB 2.710 71.752 68.868 0.291 0.000 1.156 35 T HN 0.241 nan 8.240 nan 0.000 0.490 36 V N 2.254 122.382 119.914 0.357 0.000 2.769 36 V HA 0.500 4.620 4.120 0.001 0.000 0.312 36 V C -0.903 175.641 176.094 0.750 0.000 1.061 36 V CA -0.702 61.877 62.300 0.465 0.000 0.931 36 V CB 1.888 33.945 31.823 0.390 0.000 1.010 36 V HN 0.905 nan 8.190 nan 0.000 0.433 37 H N 3.104 122.461 119.070 0.479 0.000 2.457 37 H HA 0.307 4.863 4.556 0.000 0.000 0.335 37 H C 0.486 175.765 175.328 -0.082 0.000 1.115 37 H CA -0.706 55.457 56.048 0.192 0.000 1.219 37 H CB 2.057 31.813 29.762 -0.010 0.000 1.471 37 H HN 0.575 nan 8.280 nan 0.000 0.491 38 K N 1.754 121.836 120.400 -0.531 0.000 2.152 38 K HA -0.199 4.122 4.320 0.001 0.000 0.206 38 K C 0.785 177.122 176.600 -0.438 0.000 1.048 38 K CA 1.522 57.196 56.287 -1.022 0.000 0.933 38 K CB 0.082 31.942 32.500 -1.067 0.000 0.721 38 K HN 0.567 nan 8.250 nan 0.000 0.447 39 D N 0.790 121.050 120.400 -0.232 0.000 2.172 39 D HA -0.168 4.472 4.640 0.001 0.000 0.196 39 D C 0.729 176.942 176.300 -0.144 0.000 0.999 39 D CA 1.351 55.269 54.000 -0.137 0.000 0.856 39 D CB 0.134 40.911 40.800 -0.038 0.000 0.934 39 D HN 0.383 nan 8.370 nan 0.000 0.453 40 E N -1.321 118.789 120.200 -0.150 0.000 2.548 40 E HA 0.048 4.398 4.350 0.001 0.000 0.206 40 E C 1.287 177.581 176.600 -0.510 0.000 1.005 40 E CA 0.060 56.355 56.400 -0.176 0.000 0.951 40 E CB 0.543 30.259 29.700 0.027 0.000 1.035 40 E HN 0.264 nan 8.360 nan 0.000 0.470 41 T N -1.494 112.621 114.554 -0.731 0.000 2.977 41 T HA -0.115 4.235 4.350 0.001 0.000 0.271 41 T C 1.438 175.723 174.700 -0.693 0.000 1.105 41 T CA 1.005 62.311 62.100 -1.324 0.000 1.116 41 T CB -0.045 68.419 68.868 -0.672 0.000 0.878 41 T HN 0.081 nan 8.240 nan 0.000 0.509 42 E N 0.497 120.487 120.200 -0.349 0.000 2.498 42 E HA 0.265 4.616 4.350 0.001 0.000 0.203 42 E C 1.906 178.446 176.600 -0.099 0.000 1.013 42 E CA -0.067 56.252 56.400 -0.135 0.000 0.927 42 E CB -0.014 29.629 29.700 -0.096 0.000 1.012 42 E HN 0.741 nan 8.360 nan 0.000 0.482 43 M N -0.647 118.830 119.600 -0.205 0.000 2.435 43 M HA -0.096 4.384 4.480 0.001 0.000 0.262 43 M C 0.522 176.648 176.300 -0.291 0.000 1.065 43 M CA 1.611 56.743 55.300 -0.279 0.000 1.076 43 M CB -0.310 32.045 32.600 -0.408 0.000 1.403 43 M HN -0.036 nan 8.290 nan 0.000 0.454 44 F N 1.324 121.360 119.950 0.143 0.000 2.713 44 F HA 0.579 5.106 4.527 0.000 0.000 0.294 44 F C 1.647 177.504 175.800 0.094 0.000 1.152 44 F CA -0.189 57.889 58.000 0.131 0.000 1.385 44 F CB -0.499 38.603 39.000 0.170 0.000 0.981 44 F HN 0.446 nan 8.300 nan 0.000 0.514 45 A N 0.791 123.717 122.820 0.177 0.000 5.476 45 A HA -0.273 4.047 4.320 0.001 0.000 0.327 45 A C 1.384 179.036 177.584 0.114 0.000 1.778 45 A CA 1.138 53.244 52.037 0.115 0.000 0.721 45 A CB -1.611 17.445 19.000 0.094 0.000 1.388 45 A HN 0.670 nan 8.150 nan 0.000 0.397 46 G N -1.172 107.684 108.800 0.093 0.000 4.190 46 G HA2 0.563 4.523 3.960 0.001 0.000 0.328 46 G HA3 0.563 4.523 3.960 0.001 0.000 0.328 46 G C -0.523 174.427 174.900 0.083 0.000 1.364 46 G CA -0.032 45.114 45.100 0.078 0.000 1.259 46 G HN 0.709 nan 8.290 nan 0.000 0.525 47 L N 0.725 122.010 121.223 0.103 0.000 2.370 47 L HA 0.485 4.825 4.340 0.001 0.000 0.266 47 L C -0.021 176.890 176.870 0.068 0.000 1.002 47 L CA -1.238 53.657 54.840 0.093 0.000 0.818 47 L CB 2.331 44.469 42.059 0.131 0.000 1.325 47 L HN 0.281 nan 8.230 nan 0.000 0.418 48 E N 0.611 120.838 120.200 0.046 0.000 2.418 48 E HA 0.024 4.375 4.350 0.001 0.000 0.261 48 E C 0.602 177.217 176.600 0.026 0.000 1.070 48 E CA -0.047 56.370 56.400 0.028 0.000 0.931 48 E CB 0.718 30.425 29.700 0.012 0.000 0.954 48 E HN 0.589 nan 8.360 nan 0.000 0.439 49 T N 2.341 116.909 114.554 0.024 0.000 2.635 49 T HA -0.195 4.155 4.350 0.001 0.000 0.267 49 T C 1.732 176.486 174.700 0.090 0.000 1.040 49 T CA 1.555 63.681 62.100 0.043 0.000 1.156 49 T CB -0.105 68.793 68.868 0.050 0.000 0.863 49 T HN 0.307 nan 8.240 nan 0.000 0.430 50 R N 1.072 121.583 120.500 0.018 0.000 2.293 50 R HA 0.004 4.344 4.340 0.001 0.000 0.219 50 R C 1.238 177.545 176.300 0.010 0.000 1.091 50 R CA 0.758 56.824 56.100 -0.058 0.000 1.004 50 R CB -0.083 30.146 30.300 -0.118 0.000 0.865 50 R HN 0.295 nan 8.270 nan 0.000 0.469 51 D N -0.344 120.078 120.400 0.037 0.000 2.363 51 D HA 0.033 4.673 4.640 0.001 0.000 0.214 51 D C -0.406 175.908 176.300 0.024 0.000 1.093 51 D CA 0.308 54.332 54.000 0.041 0.000 0.837 51 D CB 0.354 41.180 40.800 0.044 0.000 0.948 51 D HN 0.078 nan 8.370 nan 0.000 0.507 52 K N 1.354 121.718 120.400 -0.060 0.000 2.276 52 K HA 0.122 4.442 4.320 0.001 0.000 0.285 52 K C -0.287 176.082 176.600 -0.385 0.000 1.062 52 K CA -0.417 55.619 56.287 -0.417 0.000 0.918 52 K CB 1.307 33.314 32.500 -0.822 0.000 1.055 52 K HN -0.191 nan 8.250 nan 0.000 0.477 53 D N 4.795 125.081 120.400 -0.189 0.000 2.428 53 D HA 0.146 4.786 4.640 0.001 0.000 0.221 53 D C -1.832 174.490 176.300 0.038 0.000 1.123 53 D CA -2.522 51.505 54.000 0.045 0.000 0.869 53 D CB 1.481 42.419 40.800 0.230 0.000 1.032 53 D HN 0.161 nan 8.370 nan 0.000 0.506 54 P HA -0.125 nan 4.420 nan 0.000 0.218 54 P C 1.053 178.378 177.300 0.042 0.000 1.146 54 P CA 0.935 63.992 63.100 -0.071 0.000 0.813 54 P CB 0.238 31.854 31.700 -0.140 0.000 0.778 55 R N -0.410 120.134 120.500 0.073 0.000 2.237 55 R HA -0.047 4.294 4.340 0.001 0.000 0.219 55 R C 1.868 178.161 176.300 -0.010 0.000 1.080 55 R CA 0.786 56.891 56.100 0.008 0.000 0.995 55 R CB -0.284 30.007 30.300 -0.015 0.000 0.875 55 R HN 0.213 nan 8.270 nan 0.000 0.462 56 K N 0.056 120.506 120.400 0.083 0.000 2.228 56 K HA 0.002 4.322 4.320 0.001 0.000 0.202 56 K C 1.954 178.520 176.600 -0.056 0.000 1.051 56 K CA 1.342 57.652 56.287 0.038 0.000 0.960 56 K CB 0.227 32.807 32.500 0.134 0.000 0.743 56 K HN 0.187 nan 8.250 nan 0.000 0.458 57 S N -0.060 115.662 115.700 0.036 0.000 2.503 57 S HA 0.177 4.647 4.470 0.001 0.000 0.215 57 S C 0.994 175.507 174.600 -0.147 0.000 1.003 57 S CA -0.357 57.856 58.200 0.022 0.000 0.910 57 S CB -0.089 63.260 63.200 0.248 0.000 0.790 57 S HN 0.039 nan 8.310 nan 0.000 0.514 58 I N 3.712 124.164 120.570 -0.197 0.000 2.352 58 I HA 0.262 4.433 4.170 0.001 0.000 0.290 58 I C 0.115 176.028 176.117 -0.341 0.000 1.036 58 I CA -0.305 60.888 61.300 -0.179 0.000 1.336 58 I CB 0.507 38.448 38.000 -0.099 0.000 1.407 58 I HN 0.306 nan 8.210 nan 0.000 0.497 59 H N 6.204 125.213 119.070 -0.101 0.000 2.573 59 H HA 0.387 4.943 4.556 0.000 0.000 0.351 59 H C -0.868 174.441 175.328 -0.031 0.000 1.163 59 H CA -0.980 55.013 56.048 -0.092 0.000 1.205 59 H CB 2.717 32.369 29.762 -0.184 0.000 1.605 59 H HN 0.318 nan 8.280 nan 0.000 0.525 60 L N 3.259 124.542 121.223 0.100 0.000 2.264 60 L HA 0.272 4.612 4.340 0.001 0.000 0.287 60 L C -0.726 176.176 176.870 0.054 0.000 1.039 60 L CA -0.285 54.592 54.840 0.062 0.000 0.829 60 L CB 0.299 42.378 42.059 0.033 0.000 1.211 60 L HN 0.494 nan 8.230 nan 0.000 0.427 61 D N 2.755 123.167 120.400 0.021 0.000 2.326 61 D HA 0.378 5.019 4.640 0.001 0.000 0.248 61 D C -0.971 175.256 176.300 -0.123 0.000 1.001 61 D CA -0.307 53.660 54.000 -0.054 0.000 0.961 61 D CB 1.480 42.208 40.800 -0.120 0.000 1.183 61 D HN 0.461 nan 8.370 nan 0.000 0.502 62 D N 0.426 120.736 120.400 -0.150 0.000 2.232 62 D HA 0.346 4.987 4.640 0.001 0.000 0.242 62 D C -0.468 175.657 176.300 -0.292 0.000 1.093 62 D CA -0.209 53.681 54.000 -0.182 0.000 0.845 62 D CB 1.970 42.705 40.800 -0.108 0.000 1.124 62 D HN -0.076 nan 8.370 nan 0.000 0.467 63 V N 3.910 123.573 119.914 -0.418 0.000 2.789 63 V HA 0.348 4.468 4.120 0.001 0.000 0.311 63 V C -2.313 173.573 176.094 -0.347 0.000 1.073 63 V CA -1.767 60.239 62.300 -0.490 0.000 0.921 63 V CB 2.693 34.123 31.823 -0.656 0.000 1.009 63 V HN 0.393 nan 8.190 nan 0.000 0.426 64 P HA 0.206 nan 4.420 nan 0.000 0.275 64 P C -0.399 176.987 177.300 0.143 0.000 1.228 64 P CA -0.091 63.023 63.100 0.023 0.000 0.786 64 P CB 0.944 32.681 31.700 0.062 0.000 0.927 65 V N 5.468 125.504 119.914 0.203 0.000 2.599 65 V HA 0.057 4.177 4.120 0.001 0.000 0.300 65 V C -1.211 174.892 176.094 0.015 0.000 1.034 65 V CA -0.577 61.848 62.300 0.208 0.000 1.115 65 V CB -0.370 31.523 31.823 0.117 0.000 0.934 65 V HN 0.651 nan 8.190 nan 0.000 0.485 66 P HA 0.198 nan 4.420 nan 0.000 0.276 66 P C -0.296 176.865 177.300 -0.232 0.000 1.244 66 P CA -0.681 62.206 63.100 -0.354 0.000 0.801 66 P CB 0.732 31.763 31.700 -1.117 0.000 1.006 67 E N 0.836 120.938 120.200 -0.163 0.000 2.480 67 E HA 0.017 4.368 4.350 0.001 0.000 0.258 67 E C -0.642 175.892 176.600 -0.110 0.000 0.984 67 E CA -0.442 55.899 56.400 -0.099 0.000 0.930 67 E CB 0.209 29.877 29.700 -0.054 0.000 0.936 67 E HN 0.257 nan 8.360 nan 0.000 0.466 68 L N 5.659 126.836 121.223 -0.077 0.000 2.315 68 L HA 0.388 4.728 4.340 0.001 0.000 0.283 68 L C 0.133 176.987 176.870 -0.027 0.000 1.089 68 L CA 0.279 55.083 54.840 -0.060 0.000 0.833 68 L CB 0.801 42.830 42.059 -0.049 0.000 1.170 68 L HN 0.534 nan 8.230 nan 0.000 0.442 69 G N 4.710 113.504 108.800 -0.011 0.000 2.531 69 G HA2 0.562 4.522 3.960 0.001 0.000 0.313 69 G HA3 0.562 4.522 3.960 0.001 0.000 0.313 69 G C -2.820 172.090 174.900 0.017 0.000 1.238 69 G CA -1.598 43.509 45.100 0.012 0.000 0.994 69 G HN 0.531 nan 8.290 nan 0.000 0.493 70 P HA 0.209 nan 4.420 nan 0.000 0.265 70 P C 0.790 178.108 177.300 0.030 0.000 1.193 70 P CA 1.523 64.639 63.100 0.027 0.000 0.765 70 P CB 0.953 32.670 31.700 0.029 0.000 0.823 71 G N 1.367 110.185 108.800 0.031 0.000 2.153 71 G HA2 -0.246 3.715 3.960 0.001 0.000 0.252 71 G HA3 -0.246 3.715 3.960 0.001 0.000 0.252 71 G C -0.055 174.856 174.900 0.018 0.000 0.994 71 G CA -0.051 45.068 45.100 0.032 0.000 0.698 71 G HN 0.552 nan 8.290 nan 0.000 0.521 72 E N -0.815 119.391 120.200 0.011 0.000 2.339 72 E HA 0.816 5.166 4.350 0.001 0.000 0.262 72 E C -0.034 176.549 176.600 -0.028 0.000 0.934 72 E CA -0.435 55.955 56.400 -0.017 0.000 0.802 72 E CB 2.004 31.699 29.700 -0.008 0.000 1.275 72 E HN 0.877 nan 8.360 nan 0.000 0.427 73 A N 1.399 124.177 122.820 -0.069 0.000 2.455 73 A HA 0.552 4.873 4.320 0.001 0.000 0.300 73 A C -1.380 176.145 177.584 -0.098 0.000 1.040 73 A CA -0.624 51.366 52.037 -0.078 0.000 0.697 73 A CB 0.754 19.686 19.000 -0.115 0.000 1.265 73 A HN 0.472 nan 8.150 nan 0.000 0.407 74 L N 2.158 123.330 121.223 -0.086 0.000 2.292 74 L HA 0.592 4.932 4.340 0.001 0.000 0.284 74 L C -0.694 176.112 176.870 -0.107 0.000 1.065 74 L CA -0.701 54.077 54.840 -0.104 0.000 0.806 74 L CB 1.548 43.547 42.059 -0.101 0.000 1.175 74 L HN 0.462 nan 8.230 nan 0.000 0.431 75 V N 2.383 122.223 119.914 -0.124 0.000 2.540 75 V HA 0.504 4.625 4.120 0.001 0.000 0.302 75 V C 0.198 176.213 176.094 -0.132 0.000 1.035 75 V CA -0.856 61.371 62.300 -0.122 0.000 0.873 75 V CB 1.811 33.555 31.823 -0.132 0.000 0.992 75 V HN 0.833 nan 8.190 nan 0.000 0.428 76 A N 4.315 127.057 122.820 -0.131 0.000 2.395 76 A HA 0.559 4.879 4.320 0.001 0.000 0.286 76 A C -0.161 177.318 177.584 -0.176 0.000 1.193 76 A CA -0.183 51.762 52.037 -0.153 0.000 0.852 76 A CB 0.090 18.999 19.000 -0.151 0.000 1.118 76 A HN 0.749 nan 8.150 nan 0.000 0.524 77 V N 5.694 125.521 119.914 -0.146 0.000 2.389 77 V HA 0.035 4.156 4.120 0.001 0.000 0.264 77 V C 1.067 177.053 176.094 -0.179 0.000 1.049 77 V CA -0.239 61.992 62.300 -0.115 0.000 0.932 77 V CB 0.754 32.563 31.823 -0.023 0.000 1.011 77 V HN 0.979 nan 8.190 nan 0.000 0.475 78 M N 3.259 122.681 119.600 -0.297 0.000 2.334 78 M HA 0.278 4.758 4.480 0.001 0.000 0.266 78 M C 0.721 176.931 176.300 -0.150 0.000 1.082 78 M CA 0.915 55.956 55.300 -0.431 0.000 1.141 78 M CB -0.305 31.583 32.600 -1.186 0.000 1.380 78 M HN 0.744 nan 8.290 nan 0.000 0.440 79 A N -1.497 121.315 122.820 -0.015 0.000 2.610 79 A HA 0.676 4.996 4.320 0.001 0.000 0.291 79 A C -0.612 177.020 177.584 0.080 0.000 1.086 79 A CA -0.422 51.654 52.037 0.064 0.000 0.677 79 A CB 1.503 20.587 19.000 0.139 0.000 1.278 79 A HN 0.120 nan 8.150 nan 0.000 0.414 80 S N -1.116 114.629 115.700 0.076 0.000 2.973 80 S HA 0.907 5.377 4.470 0.001 0.000 0.317 80 S C -0.778 173.856 174.600 0.057 0.000 1.196 80 S CA 0.417 58.663 58.200 0.075 0.000 0.894 80 S CB 1.267 64.504 63.200 0.062 0.000 1.292 80 S HN 2.460 nan 8.310 nan 0.000 0.614 81 S N 0.051 115.773 115.700 0.037 0.000 2.579 81 S HA 0.686 5.156 4.470 0.001 0.000 0.272 81 S C -1.588 173.004 174.600 -0.013 0.000 1.141 81 S CA -0.607 57.604 58.200 0.018 0.000 0.843 81 S CB 1.044 64.253 63.200 0.016 0.000 1.122 81 S HN 0.674 nan 8.310 nan 0.000 0.468 82 V N 3.488 123.387 119.914 -0.025 0.000 2.432 82 V HA 0.439 4.559 4.120 0.001 0.000 0.271 82 V C 0.022 176.047 176.094 -0.115 0.000 1.046 82 V CA -0.574 61.687 62.300 -0.065 0.000 0.945 82 V CB 0.537 32.328 31.823 -0.053 0.000 0.992 82 V HN 0.831 nan 8.190 nan 0.000 0.471 83 N N 2.813 121.439 118.700 -0.123 0.000 2.443 83 N HA 0.350 5.091 4.740 0.001 0.000 0.293 83 N C 0.719 176.122 175.510 -0.177 0.000 1.159 83 N CA -0.569 52.390 53.050 -0.153 0.000 0.904 83 N CB 1.716 40.166 38.487 -0.060 0.000 1.214 83 N HN 0.559 nan 8.380 nan 0.000 0.513 84 Y N 1.100 121.323 120.300 -0.128 0.000 2.114 84 Y HA -0.318 4.232 4.550 0.001 0.000 0.282 84 Y C 2.360 178.007 175.900 -0.421 0.000 1.165 84 Y CA 1.604 59.533 58.100 -0.285 0.000 1.148 84 Y CB -0.064 38.282 38.460 -0.191 0.000 0.972 84 Y HN 0.625 nan 8.280 nan 0.000 0.504 85 N N -0.043 118.624 118.700 -0.055 0.000 2.205 85 N HA -0.176 4.564 4.740 0.001 0.000 0.186 85 N C 1.404 176.890 175.510 -0.039 0.000 1.015 85 N CA 1.927 54.919 53.050 -0.097 0.000 0.862 85 N CB -1.073 37.228 38.487 -0.311 0.000 0.986 85 N HN 0.227 nan 8.380 nan 0.000 0.429 86 S N 0.181 115.834 115.700 -0.078 0.000 2.383 86 S HA 0.009 4.479 4.470 0.001 0.000 0.227 86 S C 2.170 176.705 174.600 -0.109 0.000 1.026 86 S CA 0.862 59.011 58.200 -0.086 0.000 0.981 86 S CB -0.395 62.736 63.200 -0.114 0.000 0.818 86 S HN 0.210 nan 8.310 nan 0.000 0.472 87 V N 2.041 121.865 119.914 -0.150 0.000 2.358 87 V HA -0.201 3.920 4.120 0.001 0.000 0.246 87 V C 2.072 178.072 176.094 -0.157 0.000 1.047 87 V CA 1.821 64.016 62.300 -0.175 0.000 1.035 87 V CB -0.910 30.827 31.823 -0.144 0.000 0.658 87 V HN 0.575 nan 8.190 nan 0.000 0.452 88 H N -0.061 119.013 119.070 0.006 0.000 2.387 88 H HA -0.156 4.401 4.556 0.001 0.000 0.299 88 H C 2.549 177.874 175.328 -0.005 0.000 1.090 88 H CA 1.757 57.812 56.048 0.011 0.000 1.332 88 H CB -0.197 29.608 29.762 0.072 0.000 1.386 88 H HN 0.539 nan 8.280 nan 0.000 0.516 89 T N -1.078 113.554 114.554 0.130 0.000 2.821 89 T HA -0.167 4.183 4.350 0.001 0.000 0.267 89 T C 2.296 176.854 174.700 -0.237 0.000 1.046 89 T CA 1.502 63.615 62.100 0.023 0.000 1.139 89 T CB -0.437 68.445 68.868 0.023 0.000 0.871 89 T HN 0.220 nan 8.240 nan 0.000 0.454 90 S N 1.611 117.161 115.700 -0.249 0.000 2.372 90 S HA 0.020 4.490 4.470 0.001 0.000 0.227 90 S C 1.171 175.444 174.600 -0.544 0.000 1.044 90 S CA 1.435 59.433 58.200 -0.337 0.000 1.050 90 S CB -0.703 62.360 63.200 -0.229 0.000 0.901 90 S HN 0.813 nan 8.310 nan 0.000 0.447 91 I N -2.996 117.288 120.570 -0.478 0.000 3.078 91 I HA 0.466 4.636 4.170 0.001 0.000 0.318 91 I C -0.725 175.145 176.117 -0.411 0.000 1.016 91 I CA -0.818 60.208 61.300 -0.458 0.000 1.130 91 I CB 0.494 38.175 38.000 -0.532 0.000 1.397 91 I HN -0.117 nan 8.210 nan 0.000 0.570 92 F N 0.881 120.974 119.950 0.237 0.000 2.550 92 F HA 0.483 5.010 4.527 0.001 0.000 0.312 92 F C 0.033 175.928 175.800 0.158 0.000 1.256 92 F CA -0.288 57.840 58.000 0.215 0.000 1.182 92 F CB 0.103 39.250 39.000 0.245 0.000 1.383 92 F HN 0.500 nan 8.300 nan 0.000 0.541 93 E N 1.050 121.371 120.200 0.203 0.000 2.199 93 E HA 0.385 4.735 4.350 0.001 0.000 0.269 93 E C -1.818 174.856 176.600 0.123 0.000 0.899 93 E CA -1.985 54.498 56.400 0.139 0.000 0.772 93 E CB 1.889 31.634 29.700 0.076 0.000 1.155 93 E HN -0.003 nan 8.360 nan 0.000 0.408 94 P HA -0.031 nan 4.420 nan 0.000 0.217 94 P C -0.279 177.097 177.300 0.127 0.000 1.151 94 P CA 0.698 63.848 63.100 0.084 0.000 0.828 94 P CB 0.500 32.232 31.700 0.054 0.000 0.788 95 L N -1.318 119.992 121.223 0.145 0.000 2.279 95 L HA 0.346 4.686 4.340 0.001 0.000 0.262 95 L C 0.617 177.623 176.870 0.227 0.000 1.019 95 L CA -0.830 54.111 54.840 0.169 0.000 0.823 95 L CB 1.875 44.008 42.059 0.123 0.000 1.358 95 L HN -0.052 nan 8.230 nan 0.000 0.432 96 S N -1.089 114.782 115.700 0.285 0.000 2.589 96 S HA 0.034 4.504 4.470 0.001 0.000 0.265 96 S C 1.077 175.782 174.600 0.176 0.000 1.342 96 S CA 0.253 58.686 58.200 0.389 0.000 1.005 96 S CB 0.883 64.386 63.200 0.506 0.000 0.909 96 S HN 0.764 nan 8.310 nan 0.000 0.555 97 T N -1.130 113.449 114.554 0.042 0.000 3.085 97 T HA 0.074 4.424 4.350 0.001 0.000 0.263 97 T C 1.087 175.626 174.700 -0.269 0.000 1.127 97 T CA 0.412 62.381 62.100 -0.219 0.000 1.103 97 T CB -0.778 67.926 68.868 -0.274 0.000 0.921 97 T HN 0.568 nan 8.240 nan 0.000 0.510 98 F N 2.176 122.149 119.950 0.038 0.000 2.325 98 F HA 0.233 4.760 4.527 0.000 0.000 0.299 98 F C 2.672 178.456 175.800 -0.026 0.000 1.090 98 F CA 0.439 58.426 58.000 -0.023 0.000 1.392 98 F CB -0.883 38.111 39.000 -0.011 0.000 1.053 98 F HN 0.300 nan 8.300 nan 0.000 0.521 99 G N 0.093 108.981 108.800 0.147 0.000 2.459 99 G HA2 -0.340 3.621 3.960 0.001 0.000 0.217 99 G HA3 -0.340 3.621 3.960 0.001 0.000 0.217 99 G C 1.614 176.549 174.900 0.058 0.000 1.183 99 G CA 0.919 46.074 45.100 0.092 0.000 0.776 99 G HN 0.365 nan 8.290 nan 0.000 0.552 100 F N 1.267 121.176 119.950 -0.069 0.000 2.146 100 F HA 0.061 4.588 4.527 0.000 0.000 0.298 100 F C 2.551 178.308 175.800 -0.072 0.000 1.096 100 F CA 1.063 59.013 58.000 -0.082 0.000 1.275 100 F CB -0.171 38.734 39.000 -0.159 0.000 1.008 100 F HN 0.038 nan 8.300 nan 0.000 0.480 101 L N 0.101 121.291 121.223 -0.055 0.000 2.043 101 L HA -0.262 4.079 4.340 0.001 0.000 0.212 101 L C 2.388 179.187 176.870 -0.118 0.000 1.075 101 L CA 1.906 56.674 54.840 -0.121 0.000 0.752 101 L CB -0.941 41.013 42.059 -0.176 0.000 0.891 101 L HN 0.207 nan 8.230 nan 0.000 0.432 102 E N -0.166 119.988 120.200 -0.078 0.000 2.051 102 E HA -0.198 4.152 4.350 0.001 0.000 0.192 102 E C 2.407 178.937 176.600 -0.116 0.000 0.991 102 E CA 1.065 57.426 56.400 -0.065 0.000 0.799 102 E CB -0.031 29.656 29.700 -0.023 0.000 0.748 102 E HN 0.448 nan 8.360 nan 0.000 0.449 103 R N -0.156 120.242 120.500 -0.169 0.000 2.057 103 R HA -0.129 4.212 4.340 0.001 0.000 0.229 103 R C 2.368 178.511 176.300 -0.261 0.000 1.136 103 R CA 1.237 57.223 56.100 -0.191 0.000 0.952 103 R CB -0.549 29.647 30.300 -0.174 0.000 0.848 103 R HN 0.224 nan 8.270 nan 0.000 0.430 104 Y N 1.499 121.450 120.300 -0.582 0.000 2.207 104 Y HA -0.137 4.413 4.550 0.000 0.000 0.287 104 Y C 2.275 178.021 175.900 -0.257 0.000 1.156 104 Y CA 1.569 59.358 58.100 -0.519 0.000 1.182 104 Y CB -0.641 37.311 38.460 -0.847 0.000 0.979 104 Y HN 0.125 nan 8.280 nan 0.000 0.521 105 G N -0.229 108.484 108.800 -0.146 0.000 2.537 105 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 105 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 105 G C 1.674 176.486 174.900 -0.146 0.000 1.111 105 G CA 0.719 45.761 45.100 -0.096 0.000 0.748 105 G HN 0.397 nan 8.290 nan 0.000 0.564 106 R N -0.817 119.567 120.500 -0.194 0.000 2.275 106 R HA 0.172 4.513 4.340 0.001 0.000 0.199 106 R C 2.237 178.425 176.300 -0.186 0.000 0.989 106 R CA 0.069 56.074 56.100 -0.157 0.000 1.016 106 R CB 0.002 30.222 30.300 -0.134 0.000 0.918 106 R HN 0.294 nan 8.270 nan 0.000 0.473 107 V N 0.122 119.854 119.914 -0.303 0.000 2.719 107 V HA -0.057 4.064 4.120 0.001 0.000 0.252 107 V C 0.611 176.581 176.094 -0.208 0.000 1.065 107 V CA 1.431 63.540 62.300 -0.319 0.000 1.086 107 V CB 0.293 31.755 31.823 -0.602 0.000 0.700 107 V HN 0.436 nan 8.190 nan 0.000 0.467 108 S N -3.015 112.583 115.700 -0.170 0.000 2.611 108 S HA 0.261 4.731 4.470 0.001 0.000 0.268 108 S C 0.018 174.595 174.600 -0.038 0.000 1.156 108 S CA -0.416 57.737 58.200 -0.079 0.000 0.817 108 S CB 1.163 64.333 63.200 -0.050 0.000 1.122 108 S HN 0.025 nan 8.310 nan 0.000 0.466 109 D N 0.545 120.938 120.400 -0.011 0.000 2.117 109 D HA -0.053 4.588 4.640 0.001 0.000 0.197 109 D C 1.880 178.203 176.300 0.038 0.000 0.987 109 D CA 1.152 55.157 54.000 0.007 0.000 0.829 109 D CB -0.196 40.609 40.800 0.007 0.000 0.961 109 D HN 0.348 nan 8.370 nan 0.000 0.460 110 L N 0.807 122.064 121.223 0.056 0.000 2.093 110 L HA -0.050 4.290 4.340 0.001 0.000 0.208 110 L C 2.479 179.469 176.870 0.200 0.000 1.085 110 L CA 0.993 55.897 54.840 0.106 0.000 0.755 110 L CB -1.538 40.586 42.059 0.108 0.000 0.904 110 L HN -0.060 nan 8.230 nan 0.000 0.435 111 A N -0.460 122.463 122.820 0.173 0.000 1.969 111 A HA -0.223 4.097 4.320 0.001 0.000 0.218 111 A C 2.432 180.163 177.584 0.246 0.000 1.169 111 A CA 1.519 53.712 52.037 0.261 0.000 0.635 111 A CB -0.402 18.578 19.000 -0.033 0.000 0.810 111 A HN 0.345 nan 8.150 nan 0.000 0.445 112 K N -0.291 120.175 120.400 0.110 0.000 2.283 112 K HA -0.084 4.236 4.320 0.001 0.000 0.202 112 K C 2.074 178.729 176.600 0.091 0.000 1.048 112 K CA 0.788 57.117 56.287 0.069 0.000 0.948 112 K CB -0.126 32.384 32.500 0.017 0.000 0.742 112 K HN 0.458 nan 8.250 nan 0.000 0.458 113 R N -0.372 120.196 120.500 0.113 0.000 2.154 113 R HA -0.166 4.174 4.340 0.001 0.000 0.248 113 R C 1.915 178.261 176.300 0.077 0.000 1.155 113 R CA 1.593 57.749 56.100 0.092 0.000 0.979 113 R CB -0.398 29.932 30.300 0.050 0.000 0.869 113 R HN 0.444 nan 8.270 nan 0.000 0.452 114 H N -0.605 118.538 119.070 0.122 0.000 2.529 114 H HA -0.027 4.530 4.556 0.001 0.000 0.277 114 H C 0.278 175.492 175.328 -0.189 0.000 0.999 114 H CA 0.489 56.464 56.048 -0.121 0.000 1.256 114 H CB -0.022 29.690 29.762 -0.083 0.000 1.402 114 H HN 0.089 nan 8.280 nan 0.000 0.566 115 D N 1.401 121.805 120.400 0.006 0.000 2.508 115 D HA 0.171 4.811 4.640 0.001 0.000 0.224 115 D C -0.319 175.933 176.300 -0.080 0.000 1.171 115 D CA 0.052 54.033 54.000 -0.032 0.000 1.006 115 D CB -0.600 40.194 40.800 -0.011 0.000 1.073 115 D HN 0.167 nan 8.370 nan 0.000 0.513 116 L N 2.751 123.884 121.223 -0.150 0.000 2.301 116 L HA 0.464 4.804 4.340 0.001 0.000 0.264 116 L C -1.469 175.280 176.870 -0.201 0.000 1.016 116 L CA -2.198 52.472 54.840 -0.284 0.000 0.821 116 L CB 1.971 43.619 42.059 -0.685 0.000 1.346 116 L HN -0.019 nan 8.230 nan 0.000 0.429 117 P HA -0.009 nan 4.420 nan 0.000 0.237 117 P C -1.186 176.089 177.300 -0.042 0.000 1.178 117 P CA 0.880 63.883 63.100 -0.161 0.000 0.766 117 P CB -0.035 31.604 31.700 -0.101 0.000 0.876 118 Y N -3.063 117.320 120.300 0.139 0.000 2.536 118 Y HA 0.624 5.175 4.550 0.001 0.000 0.347 118 Y C -0.629 175.534 175.900 0.440 0.000 1.000 118 Y CA -1.889 56.399 58.100 0.314 0.000 1.051 118 Y CB 0.843 39.375 38.460 0.120 0.000 1.259 118 Y HN -0.183 nan 8.280 nan 0.000 0.468 119 H N 2.090 121.434 119.070 0.457 0.000 2.685 119 H HA 0.595 5.152 4.556 0.001 0.000 0.307 119 H C -1.474 173.935 175.328 0.135 0.000 1.017 119 H CA -1.013 55.085 56.048 0.084 0.000 1.237 119 H CB 1.247 30.850 29.762 -0.265 0.000 1.409 119 H HN 0.735 nan 8.280 nan 0.000 0.488 120 V N 7.921 128.048 119.914 0.355 0.000 2.439 120 V HA 0.060 4.180 4.120 0.001 0.000 0.271 120 V C 0.840 176.927 176.094 -0.012 0.000 1.040 120 V CA -0.018 62.408 62.300 0.211 0.000 1.002 120 V CB -0.377 31.641 31.823 0.326 0.000 1.000 120 V HN 0.552 nan 8.190 nan 0.000 0.477 121 I N 1.986 122.458 120.570 -0.165 0.000 3.062 121 I HA 1.067 5.238 4.170 0.001 0.000 0.316 121 I C 0.385 176.342 176.117 -0.267 0.000 1.041 121 I CA -0.597 60.505 61.300 -0.330 0.000 1.069 121 I CB 1.863 39.650 38.000 -0.354 0.000 1.300 121 I HN 0.839 nan 8.210 nan 0.000 0.518 122 G N 1.643 110.248 108.800 -0.325 0.000 3.055 122 G HA2 -0.020 3.941 3.960 0.001 0.000 0.685 122 G HA3 -0.020 3.941 3.960 0.001 0.000 0.685 122 G C -0.376 174.151 174.900 -0.622 0.000 1.212 122 G CA -0.199 44.701 45.100 -0.332 0.000 0.822 122 G HN 0.767 nan 8.290 nan 0.000 0.610 123 S N 1.031 116.499 115.700 -0.387 0.000 2.730 123 S HA 0.340 4.810 4.470 0.001 0.000 0.244 123 S C 0.023 174.720 174.600 0.161 0.000 1.022 123 S CA -0.111 57.906 58.200 -0.304 0.000 1.014 123 S CB 0.519 63.657 63.200 -0.103 0.000 0.963 123 S HN 0.652 nan 8.310 nan 0.000 0.540 124 D N 1.585 122.084 120.400 0.165 0.000 2.490 124 D HA 0.740 5.381 4.640 0.001 0.000 0.232 124 D C -0.853 175.651 176.300 0.340 0.000 1.053 124 D CA -0.418 53.752 54.000 0.284 0.000 0.914 124 D CB 2.348 43.225 40.800 0.129 0.000 1.431 124 D HN 0.155 nan 8.370 nan 0.000 0.483 125 L N -1.482 119.898 121.223 0.262 0.000 2.653 125 L HA 0.887 5.227 4.340 0.001 0.000 0.257 125 L C -2.074 174.861 176.870 0.108 0.000 0.969 125 L CA -1.011 53.943 54.840 0.189 0.000 0.869 125 L CB 1.377 43.585 42.059 0.248 0.000 1.439 125 L HN 0.400 nan 8.230 nan 0.000 0.414 126 A N 0.608 123.500 122.820 0.120 0.000 2.427 126 A HA 1.060 5.380 4.320 0.001 0.000 0.298 126 A C -0.139 177.542 177.584 0.162 0.000 1.036 126 A CA 0.277 52.422 52.037 0.181 0.000 0.701 126 A CB 1.284 20.448 19.000 0.274 0.000 1.250 126 A HN 2.139 nan 8.150 nan 0.000 0.412 127 G N -0.602 108.285 108.800 0.146 0.000 2.450 127 G HA2 0.554 4.514 3.960 0.001 0.000 0.273 127 G HA3 0.554 4.514 3.960 0.001 0.000 0.273 127 G C -1.852 173.044 174.900 -0.006 0.000 1.221 127 G CA 0.123 45.156 45.100 -0.111 0.000 0.900 127 G HN 1.345 nan 8.290 nan 0.000 0.483 128 V N 0.817 120.671 119.914 -0.099 0.000 2.525 128 V HA 0.463 4.583 4.120 0.001 0.000 0.299 128 V C 0.281 176.349 176.094 -0.044 0.000 1.034 128 V CA -0.679 61.606 62.300 -0.024 0.000 0.863 128 V CB 1.454 33.254 31.823 -0.039 0.000 0.999 128 V HN 0.715 nan 8.190 nan 0.000 0.423 129 V N 6.484 126.387 119.914 -0.018 0.000 2.557 129 V HA 0.007 4.127 4.120 0.001 0.000 0.301 129 V C 1.172 177.260 176.094 -0.010 0.000 1.026 129 V CA 0.731 63.016 62.300 -0.025 0.000 1.137 129 V CB 0.354 32.188 31.823 0.019 0.000 0.917 129 V HN 0.750 nan 8.190 nan 0.000 0.484 130 L N 3.281 124.485 121.223 -0.032 0.000 2.286 130 L HA 0.322 4.662 4.340 0.001 0.000 0.203 130 L C 1.070 177.933 176.870 -0.011 0.000 1.068 130 L CA 0.497 55.321 54.840 -0.026 0.000 0.811 130 L CB 0.225 42.255 42.059 -0.049 0.000 0.989 130 L HN 0.607 nan 8.230 nan 0.000 0.467 131 R N -1.487 119.004 120.500 -0.016 0.000 2.663 131 R HA 0.425 4.765 4.340 0.001 0.000 0.267 131 R C -1.409 174.890 176.300 -0.002 0.000 1.038 131 R CA -0.229 55.868 56.100 -0.005 0.000 0.886 131 R CB 2.076 32.367 30.300 -0.016 0.000 1.249 131 R HN -0.292 nan 8.270 nan 0.000 0.463 132 T N 1.300 115.863 114.554 0.016 0.000 2.848 132 T HA 0.584 4.935 4.350 0.001 0.000 0.285 132 T C -0.271 174.443 174.700 0.024 0.000 0.995 132 T CA -0.330 61.790 62.100 0.033 0.000 0.970 132 T CB 1.553 70.462 68.868 0.068 0.000 0.976 132 T HN 0.699 nan 8.240 nan 0.000 0.441 133 G N 3.366 112.178 108.800 0.020 0.000 2.588 133 G HA2 0.523 4.483 3.960 0.001 0.000 0.281 133 G HA3 0.523 4.483 3.960 0.001 0.000 0.281 133 G C -2.661 172.254 174.900 0.025 0.000 1.236 133 G CA -1.378 43.732 45.100 0.015 0.000 0.969 133 G HN 0.417 nan 8.290 nan 0.000 0.504 134 P HA 0.246 nan 4.420 nan 0.000 0.267 134 P C 0.778 178.094 177.300 0.028 0.000 1.209 134 P CA 1.362 64.476 63.100 0.022 0.000 0.763 134 P CB 1.048 32.759 31.700 0.018 0.000 0.816 135 G N 1.547 110.364 108.800 0.029 0.000 2.194 135 G HA2 -0.202 3.759 3.960 0.001 0.000 0.236 135 G HA3 -0.202 3.759 3.960 0.001 0.000 0.236 135 G C 0.018 174.942 174.900 0.041 0.000 0.987 135 G CA -0.275 44.843 45.100 0.030 0.000 0.635 135 G HN 0.506 nan 8.290 nan 0.000 0.520 136 V N 0.951 120.898 119.914 0.054 0.000 2.455 136 V HA 0.414 4.534 4.120 0.001 0.000 0.273 136 V C 1.015 177.151 176.094 0.070 0.000 1.045 136 V CA 1.044 63.395 62.300 0.086 0.000 0.976 136 V CB 1.198 33.090 31.823 0.115 0.000 0.993 136 V HN 0.440 nan 8.190 nan 0.000 0.475 137 N N 2.764 121.494 118.700 0.049 0.000 2.266 137 N HA 0.205 4.946 4.740 0.001 0.000 0.217 137 N C 1.585 177.052 175.510 -0.071 0.000 1.211 137 N CA 0.534 53.583 53.050 -0.002 0.000 0.881 137 N CB 0.460 38.936 38.487 -0.019 0.000 1.153 137 N HN 0.684 nan 8.380 nan 0.000 0.489 138 A N -0.160 122.577 122.820 -0.139 0.000 2.218 138 A HA 0.189 4.510 4.320 0.001 0.000 0.209 138 A C -0.462 176.635 177.584 -0.813 0.000 1.168 138 A CA 0.353 52.115 52.037 -0.459 0.000 0.804 138 A CB -0.136 18.562 19.000 -0.503 0.000 0.834 138 A HN 0.295 nan 8.150 nan 0.000 0.482 139 W N -0.812 120.519 121.300 0.052 0.000 3.033 139 W HA 0.569 5.230 4.660 0.000 0.000 0.336 139 W C -0.222 176.316 176.519 0.032 0.000 1.173 139 W CA -0.664 56.712 57.345 0.051 0.000 1.185 139 W CB 1.080 30.570 29.460 0.050 0.000 1.425 139 W HN 0.266 nan 8.180 nan 0.000 0.536 140 Q N 1.050 121.030 119.800 0.299 0.000 2.511 140 Q HA 0.836 5.176 4.340 0.001 0.000 0.289 140 Q C -0.871 175.218 176.000 0.149 0.000 1.021 140 Q CA -1.273 54.630 55.803 0.166 0.000 0.785 140 Q CB 1.813 30.612 28.738 0.102 0.000 1.472 140 Q HN 0.547 nan 8.270 nan 0.000 0.411 141 A N 0.260 123.136 122.820 0.094 0.000 2.531 141 A HA 0.454 4.774 4.320 0.001 0.000 0.236 141 A C 1.278 178.907 177.584 0.076 0.000 1.062 141 A CA 1.103 53.181 52.037 0.068 0.000 0.760 141 A CB -0.925 18.101 19.000 0.043 0.000 0.995 141 A HN 1.771 nan 8.150 nan 0.000 0.501 142 G N 1.467 110.308 108.800 0.069 0.000 2.241 142 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 142 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 142 G C -0.007 174.962 174.900 0.115 0.000 0.998 142 G CA 0.341 45.490 45.100 0.081 0.000 0.621 142 G HN 0.853 nan 8.290 nan 0.000 0.519 143 D N 1.995 122.482 120.400 0.145 0.000 2.425 143 D HA 0.392 5.033 4.640 0.001 0.000 0.247 143 D C 0.654 177.057 176.300 0.172 0.000 1.147 143 D CA 0.385 54.506 54.000 0.201 0.000 0.879 143 D CB 0.647 41.654 40.800 0.346 0.000 1.179 143 D HN 0.570 nan 8.370 nan 0.000 0.456 144 E N 0.807 121.120 120.200 0.188 0.000 2.200 144 E HA 0.403 4.753 4.350 0.001 0.000 0.283 144 E C -0.176 176.506 176.600 0.135 0.000 1.015 144 E CA -0.723 55.803 56.400 0.210 0.000 0.819 144 E CB 1.480 31.313 29.700 0.221 0.000 1.081 144 E HN 0.239 nan 8.360 nan 0.000 0.397 145 V N -0.173 119.794 119.914 0.089 0.000 3.078 145 V HA 0.713 4.833 4.120 0.001 0.000 0.311 145 V C -0.160 175.911 176.094 -0.038 0.000 1.138 145 V CA -1.058 61.204 62.300 -0.063 0.000 1.007 145 V CB 1.469 33.120 31.823 -0.287 0.000 1.045 145 V HN 0.461 nan 8.190 nan 0.000 0.432 146 V N -0.624 119.231 119.914 -0.099 0.000 3.096 146 V HA 1.079 5.200 4.120 0.001 0.000 0.319 146 V C 0.253 176.269 176.094 -0.130 0.000 1.103 146 V CA -0.333 61.926 62.300 -0.070 0.000 1.016 146 V CB 1.386 33.180 31.823 -0.047 0.000 1.090 146 V HN 2.011 nan 8.190 nan 0.000 0.449 147 A N 0.268 123.032 122.820 -0.094 0.000 2.365 147 A HA 0.768 5.089 4.320 0.001 0.000 0.318 147 A C -0.814 176.778 177.584 0.012 0.000 1.091 147 A CA -0.565 51.371 52.037 -0.168 0.000 0.763 147 A CB 1.063 19.779 19.000 -0.473 0.000 1.248 147 A HN 1.256 nan 8.150 nan 0.000 0.442 148 H N 0.298 119.325 119.070 -0.072 0.000 2.508 148 H HA 0.374 4.931 4.556 0.001 0.000 0.358 148 H C 1.107 176.440 175.328 0.008 0.000 1.212 148 H CA -0.298 55.767 56.048 0.029 0.000 1.356 148 H CB 1.335 31.177 29.762 0.132 0.000 1.525 148 H HN 0.742 nan 8.280 nan 0.000 0.578 149 C N 2.823 121.850 119.300 -0.455 0.000 2.906 149 C HA 0.384 4.844 4.460 0.001 0.000 0.274 149 C C 0.480 175.232 174.990 -0.397 0.000 1.257 149 C CA -0.759 58.152 59.018 -0.179 0.000 1.695 149 C CB -1.481 26.241 27.740 -0.031 0.000 1.958 149 C HN 0.492 nan 8.230 nan 0.000 0.619 150 L N 2.562 123.362 121.223 -0.705 0.000 2.290 150 L HA 0.512 4.852 4.340 0.001 0.000 0.284 150 L C 0.146 176.877 176.870 -0.232 0.000 1.078 150 L CA 0.330 54.924 54.840 -0.409 0.000 0.815 150 L CB 0.981 42.893 42.059 -0.246 0.000 1.162 150 L HN 0.305 nan 8.230 nan 0.000 0.435 151 S N 5.355 120.951 115.700 -0.172 0.000 2.449 151 S HA 0.802 5.273 4.470 0.001 0.000 0.310 151 S C -0.784 173.761 174.600 -0.091 0.000 1.096 151 S CA -0.498 57.629 58.200 -0.122 0.000 1.095 151 S CB 0.786 63.936 63.200 -0.085 0.000 1.007 151 S HN 0.657 nan 8.310 nan 0.000 0.474 152 V N 2.886 122.764 119.914 -0.060 0.000 2.823 152 V HA 0.724 4.844 4.120 0.001 0.000 0.312 152 V C 0.226 176.326 176.094 0.009 0.000 1.072 152 V CA -0.764 61.525 62.300 -0.019 0.000 0.937 152 V CB 1.833 33.651 31.823 -0.010 0.000 1.013 152 V HN 0.730 nan 8.190 nan 0.000 0.430 153 E N 1.471 121.701 120.200 0.049 0.000 2.201 153 E HA 0.304 4.654 4.350 0.001 0.000 0.193 153 E C 1.155 177.803 176.600 0.079 0.000 0.957 153 E CA 0.610 57.056 56.400 0.078 0.000 0.858 153 E CB -0.050 29.724 29.700 0.125 0.000 0.816 153 E HN 0.783 nan 8.360 nan 0.000 0.475 154 L N 1.360 122.637 121.223 0.089 0.000 3.843 154 L HA -0.289 4.051 4.340 0.001 0.000 0.411 154 L C 1.387 178.410 176.870 0.254 0.000 1.205 154 L CA 0.721 55.649 54.840 0.147 0.000 0.945 154 L CB -1.496 40.553 42.059 -0.016 0.000 1.929 154 L HN 0.177 nan 8.230 nan 0.000 0.934 155 E N 0.343 120.639 120.200 0.160 0.000 2.072 155 E HA -0.112 4.238 4.350 0.001 0.000 0.191 155 E C 1.348 178.010 176.600 0.103 0.000 0.985 155 E CA 0.908 57.381 56.400 0.121 0.000 0.801 155 E CB 0.242 29.993 29.700 0.084 0.000 0.750 155 E HN 0.470 nan 8.360 nan 0.000 0.452 156 S N -0.359 115.408 115.700 0.113 0.000 2.579 156 S HA -0.001 4.470 4.470 0.001 0.000 0.275 156 S C 1.158 175.805 174.600 0.078 0.000 1.345 156 S CA 0.220 58.468 58.200 0.081 0.000 1.031 156 S CB 1.293 64.547 63.200 0.090 0.000 0.892 156 S HN 0.342 nan 8.310 nan 0.000 0.529 157 S N 2.292 117.981 115.700 -0.018 0.000 2.489 157 S HA -0.044 4.427 4.470 0.001 0.000 0.228 157 S C 1.046 175.694 174.600 0.080 0.000 0.995 157 S CA 0.677 58.810 58.200 -0.111 0.000 0.934 157 S CB -0.422 62.700 63.200 -0.130 0.000 0.771 157 S HN 0.773 nan 8.310 nan 0.000 0.522 158 D N 2.633 123.097 120.400 0.106 0.000 2.158 158 D HA -0.038 4.603 4.640 0.001 0.000 0.197 158 D C 1.741 178.128 176.300 0.146 0.000 0.995 158 D CA 1.531 55.597 54.000 0.109 0.000 0.846 158 D CB -0.755 40.096 40.800 0.086 0.000 0.941 158 D HN 0.620 nan 8.370 nan 0.000 0.456 159 G N -1.166 107.756 108.800 0.203 0.000 3.371 159 G HA2 -0.050 3.910 3.960 0.001 0.000 0.248 159 G HA3 -0.050 3.910 3.960 0.001 0.000 0.248 159 G C 0.775 175.734 174.900 0.098 0.000 1.161 159 G CA -0.302 44.877 45.100 0.133 0.000 0.796 159 G HN 0.399 nan 8.290 nan 0.000 0.539 160 H N -0.338 118.757 119.070 0.042 0.000 2.547 160 H HA 0.069 4.626 4.556 0.000 0.000 0.266 160 H C 1.409 176.758 175.328 0.035 0.000 0.988 160 H CA 0.408 56.478 56.048 0.038 0.000 1.147 160 H CB 0.592 30.373 29.762 0.031 0.000 1.365 160 H HN 0.376 nan 8.280 nan 0.000 0.589 161 N N 0.598 119.369 118.700 0.119 0.000 2.171 161 N HA -0.017 4.724 4.740 0.001 0.000 0.212 161 N C -1.359 174.186 175.510 0.059 0.000 1.184 161 N CA 0.029 53.125 53.050 0.076 0.000 0.888 161 N CB 0.958 39.487 38.487 0.070 0.000 1.038 161 N HN 0.176 nan 8.380 nan 0.000 0.517 162 D N -2.288 118.148 120.400 0.059 0.000 2.145 162 D HA 0.014 4.654 4.640 0.001 0.000 0.157 162 D C -0.031 176.309 176.300 0.066 0.000 1.106 162 D CA -0.164 53.873 54.000 0.062 0.000 0.890 162 D CB 0.200 41.040 40.800 0.066 0.000 3.058 162 D HN -0.151 nan 8.370 nan 0.000 0.495 163 T N 2.727 117.319 114.554 0.063 0.000 2.995 163 T HA -0.032 4.319 4.350 0.001 0.000 0.269 163 T C 1.796 176.541 174.700 0.075 0.000 1.091 163 T CA 0.684 62.818 62.100 0.055 0.000 1.128 163 T CB -0.125 68.778 68.868 0.057 0.000 0.891 163 T HN 0.404 nan 8.240 nan 0.000 0.492 164 M N 0.699 120.357 119.600 0.098 0.000 2.629 164 M HA 0.081 4.561 4.480 0.001 0.000 0.257 164 M C 1.031 177.394 176.300 0.105 0.000 1.071 164 M CA 0.684 56.050 55.300 0.111 0.000 1.077 164 M CB -0.780 31.905 32.600 0.142 0.000 1.423 164 M HN 0.224 nan 8.290 nan 0.000 0.508 165 L N -0.468 120.809 121.223 0.091 0.000 2.592 165 L HA 0.087 4.428 4.340 0.001 0.000 0.227 165 L C 0.427 177.348 176.870 0.086 0.000 1.127 165 L CA 0.086 54.978 54.840 0.086 0.000 0.884 165 L CB -0.711 41.397 42.059 0.081 0.000 1.065 165 L HN 0.084 nan 8.230 nan 0.000 0.457 166 D N 0.716 121.166 120.400 0.083 0.000 2.434 166 D HA 0.013 4.653 4.640 0.001 0.000 0.252 166 D C -1.449 174.901 176.300 0.083 0.000 1.185 166 D CA -1.348 52.703 54.000 0.086 0.000 0.886 166 D CB 1.219 42.061 40.800 0.070 0.000 1.148 166 D HN 0.009 nan 8.370 nan 0.000 0.483 167 P HA -0.028 nan 4.420 nan 0.000 0.233 167 P C 0.256 177.623 177.300 0.113 0.000 1.167 167 P CA 0.583 63.739 63.100 0.093 0.000 0.770 167 P CB 0.373 32.126 31.700 0.089 0.000 0.837 168 E N -0.405 119.864 120.200 0.116 0.000 2.465 168 E HA 0.024 4.374 4.350 0.001 0.000 0.195 168 E C 0.654 177.295 176.600 0.069 0.000 1.028 168 E CA -0.197 56.294 56.400 0.151 0.000 0.899 168 E CB -0.196 29.622 29.700 0.197 0.000 1.032 168 E HN 0.439 nan 8.360 nan 0.000 0.468 169 Q N 0.393 120.210 119.800 0.027 0.000 2.432 169 Q HA 0.178 4.518 4.340 0.001 0.000 0.264 169 Q C -0.268 175.656 176.000 -0.127 0.000 1.035 169 Q CA 0.180 55.957 55.803 -0.043 0.000 0.908 169 Q CB 0.860 29.578 28.738 -0.033 0.000 1.280 169 Q HN -0.062 nan 8.270 nan 0.000 0.455 170 R N 1.310 121.699 120.500 -0.186 0.000 2.673 170 R HA 0.439 4.779 4.340 0.001 0.000 0.281 170 R C -0.904 175.254 176.300 -0.237 0.000 0.991 170 R CA -0.993 54.951 56.100 -0.260 0.000 0.896 170 R CB 1.486 31.619 30.300 -0.278 0.000 1.201 170 R HN 0.598 nan 8.270 nan 0.000 0.457 171 I N 2.357 122.785 120.570 -0.236 0.000 2.396 171 I HA 0.035 4.205 4.170 0.001 0.000 0.289 171 I C 0.281 176.372 176.117 -0.043 0.000 1.056 171 I CA -0.649 60.507 61.300 -0.240 0.000 1.365 171 I CB 0.110 37.908 38.000 -0.336 0.000 1.407 171 I HN 0.625 nan 8.210 nan 0.000 0.509 172 W N 7.535 128.720 121.300 -0.190 0.000 2.264 172 W HA 0.417 5.077 4.660 0.000 0.000 0.331 172 W C 1.218 177.739 176.519 0.002 0.000 1.364 172 W CA 1.002 58.295 57.345 -0.086 0.000 1.253 172 W CB 0.560 29.959 29.460 -0.100 0.000 1.215 172 W HN 0.884 nan 8.180 nan 0.000 0.561 173 G N 3.925 112.384 108.800 -0.569 0.000 2.205 173 G HA2 -0.428 3.532 3.960 0.001 0.000 0.261 173 G HA3 -0.428 3.532 3.960 0.001 0.000 0.261 173 G C 0.287 175.130 174.900 -0.095 0.000 0.980 173 G CA 0.589 45.378 45.100 -0.519 0.000 0.632 173 G HN 0.895 nan 8.290 nan 0.000 0.533 174 F N 0.198 120.060 119.950 -0.146 0.000 2.463 174 F HA 0.470 4.997 4.527 0.000 0.000 0.271 174 F C 1.818 177.604 175.800 -0.024 0.000 0.888 174 F CA 1.138 59.100 58.000 -0.064 0.000 1.149 174 F CB 0.240 39.171 39.000 -0.116 0.000 1.071 174 F HN 0.075 nan 8.300 nan 0.000 0.802 175 E N 0.382 120.445 120.200 -0.228 0.000 2.476 175 E HA 0.163 4.513 4.350 0.001 0.000 0.196 175 E C -0.133 176.356 176.600 -0.184 0.000 1.029 175 E CA 0.256 56.426 56.400 -0.384 0.000 0.896 175 E CB 0.516 29.794 29.700 -0.703 0.000 1.012 175 E HN 0.378 nan 8.360 nan 0.000 0.475 176 T N -2.562 111.901 114.554 -0.151 0.000 2.907 176 T HA 0.353 4.703 4.350 0.001 0.000 0.290 176 T C -0.091 174.575 174.700 -0.057 0.000 1.066 176 T CA -0.990 61.007 62.100 -0.172 0.000 1.012 176 T CB 2.058 70.909 68.868 -0.027 0.000 1.184 176 T HN -0.199 nan 8.240 nan 0.000 0.522 177 N N -0.570 118.158 118.700 0.048 0.000 2.495 177 N HA 0.410 5.150 4.740 0.001 0.000 0.294 177 N C -0.471 174.981 175.510 -0.097 0.000 1.276 177 N CA -0.769 52.115 53.050 -0.277 0.000 0.973 177 N CB -0.028 37.870 38.487 -0.981 0.000 1.143 177 N HN 0.796 nan 8.380 nan 0.000 0.589 178 F N -2.319 117.806 119.950 0.293 0.000 3.071 178 F HA -0.121 4.406 4.527 0.001 0.000 0.295 178 F C 1.054 177.021 175.800 0.279 0.000 0.919 178 F CA 0.474 58.663 58.000 0.314 0.000 1.050 178 F CB -2.323 36.857 39.000 0.301 0.000 1.040 178 F HN 0.366 nan 8.300 nan 0.000 0.692 179 G N 0.338 109.189 108.800 0.086 0.000 2.653 179 G HA2 0.449 4.409 3.960 0.001 0.000 0.265 179 G HA3 0.449 4.409 3.960 0.001 0.000 0.265 179 G C 1.059 175.901 174.900 -0.097 0.000 1.237 179 G CA -0.212 44.647 45.100 -0.403 0.000 0.946 179 G HN 0.655 nan 8.290 nan 0.000 0.522 180 G N -1.269 107.343 108.800 -0.313 0.000 2.813 180 G HA2 0.096 4.056 3.960 0.001 0.000 0.209 180 G HA3 0.096 4.056 3.960 0.001 0.000 0.209 180 G C 0.833 175.763 174.900 0.049 0.000 1.150 180 G CA -0.270 44.880 45.100 0.083 0.000 0.785 180 G HN 0.371 nan 8.290 nan 0.000 0.535 181 L N 1.591 122.805 121.223 -0.015 0.000 2.437 181 L HA 0.563 4.903 4.340 0.001 0.000 0.243 181 L C 0.485 177.401 176.870 0.076 0.000 1.346 181 L CA -0.301 54.550 54.840 0.017 0.000 1.233 181 L CB -0.331 41.714 42.059 -0.024 0.000 1.436 181 L HN 0.202 nan 8.230 nan 0.000 0.416 182 A N 0.573 123.459 122.820 0.110 0.000 2.515 182 A HA 0.393 4.713 4.320 0.001 0.000 0.292 182 A C 0.169 177.826 177.584 0.122 0.000 1.065 182 A CA -0.611 51.541 52.037 0.191 0.000 0.641 182 A CB 0.865 20.081 19.000 0.360 0.000 1.306 182 A HN 0.382 nan 8.150 nan 0.000 0.441 183 E N -0.306 119.986 120.200 0.153 0.000 2.371 183 E HA 0.146 4.497 4.350 0.001 0.000 0.194 183 E C -0.166 176.359 176.600 -0.126 0.000 1.012 183 E CA 0.752 57.168 56.400 0.026 0.000 0.860 183 E CB 0.201 29.947 29.700 0.077 0.000 0.811 183 E HN 0.444 nan 8.360 nan 0.000 0.502 184 I N 0.276 120.638 120.570 -0.346 0.000 2.686 184 I HA 0.499 4.670 4.170 0.001 0.000 0.295 184 I C -0.709 175.162 176.117 -0.410 0.000 1.114 184 I CA -0.821 60.157 61.300 -0.536 0.000 1.038 184 I CB 1.818 39.256 38.000 -0.936 0.000 1.238 184 I HN -0.181 nan 8.210 nan 0.000 0.420 185 A N 5.177 127.903 122.820 -0.156 0.000 2.454 185 A HA 0.853 5.173 4.320 0.001 0.000 0.302 185 A C -1.675 175.936 177.584 0.044 0.000 1.079 185 A CA -0.547 51.542 52.037 0.086 0.000 0.731 185 A CB 2.214 21.413 19.000 0.332 0.000 1.299 185 A HN 0.566 nan 8.150 nan 0.000 0.413 186 L N 2.183 123.521 121.223 0.192 0.000 2.313 186 L HA 0.785 5.125 4.340 0.001 0.000 0.283 186 L C -0.452 176.477 176.870 0.098 0.000 1.013 186 L CA -0.273 54.617 54.840 0.082 0.000 0.816 186 L CB 1.577 43.650 42.059 0.024 0.000 1.236 186 L HN 1.052 nan 8.230 nan 0.000 0.419 187 V N 1.274 121.119 119.914 -0.116 0.000 3.181 187 V HA 0.633 4.754 4.120 0.001 0.000 0.308 187 V C -0.536 175.437 176.094 -0.202 0.000 1.214 187 V CA -1.246 60.871 62.300 -0.305 0.000 1.053 187 V CB 1.729 33.158 31.823 -0.656 0.000 1.069 187 V HN 0.681 nan 8.190 nan 0.000 0.441 188 K N 1.047 121.316 120.400 -0.219 0.000 2.237 188 K HA 0.324 4.644 4.320 0.001 0.000 0.270 188 K C 1.411 177.891 176.600 -0.201 0.000 1.015 188 K CA 0.414 56.607 56.287 -0.157 0.000 0.949 188 K CB 1.303 33.721 32.500 -0.138 0.000 0.976 188 K HN 0.980 nan 8.250 nan 0.000 0.472 189 S N 0.980 116.620 115.700 -0.100 0.000 2.442 189 S HA -0.168 4.303 4.470 0.001 0.000 0.236 189 S C 1.062 175.650 174.600 -0.021 0.000 1.007 189 S CA 1.336 59.514 58.200 -0.037 0.000 0.965 189 S CB -0.416 62.890 63.200 0.176 0.000 0.773 189 S HN 0.751 nan 8.310 nan 0.000 0.504 190 N N 0.909 119.522 118.700 -0.145 0.000 2.346 190 N HA 0.112 4.852 4.740 0.001 0.000 0.225 190 N C 0.763 175.657 175.510 -1.026 0.000 1.144 190 N CA -0.122 52.673 53.050 -0.424 0.000 0.837 190 N CB -0.278 38.058 38.487 -0.251 0.000 1.069 190 N HN 0.593 nan 8.380 nan 0.000 0.487 191 Q N -0.377 119.077 119.800 -0.576 0.000 2.317 191 Q HA 0.323 4.663 4.340 0.001 0.000 0.220 191 Q C -0.178 175.700 176.000 -0.204 0.000 0.873 191 Q CA -0.094 55.436 55.803 -0.454 0.000 0.936 191 Q CB 0.861 29.326 28.738 -0.455 0.000 1.105 191 Q HN 0.383 nan 8.270 nan 0.000 0.520 192 L N 1.536 122.634 121.223 -0.208 0.000 2.326 192 L HA 0.396 4.737 4.340 0.001 0.000 0.278 192 L C -0.173 176.726 176.870 0.048 0.000 1.092 192 L CA 0.086 54.688 54.840 -0.398 0.000 0.810 192 L CB 0.756 42.053 42.059 -1.270 0.000 1.153 192 L HN 0.042 nan 8.230 nan 0.000 0.439 193 M N 3.989 123.514 119.600 -0.125 0.000 2.619 193 M HA 0.486 4.966 4.480 0.001 0.000 0.297 193 M C -2.607 173.600 176.300 -0.154 0.000 1.229 193 M CA -1.929 53.286 55.300 -0.141 0.000 0.860 193 M CB 2.526 34.956 32.600 -0.283 0.000 1.741 193 M HN 0.218 nan 8.290 nan 0.000 0.462 194 P HA 0.095 nan 4.420 nan 0.000 0.276 194 P C -1.267 175.989 177.300 -0.073 0.000 1.230 194 P CA -0.169 62.947 63.100 0.028 0.000 0.776 194 P CB 0.503 32.234 31.700 0.052 0.000 0.888 195 K N 4.858 125.244 120.400 -0.022 0.000 2.416 195 K HA 0.149 4.470 4.320 0.001 0.000 0.283 195 K C -2.128 174.424 176.600 -0.080 0.000 1.037 195 K CA -1.457 54.795 56.287 -0.058 0.000 0.995 195 K CB -0.398 32.079 32.500 -0.038 0.000 0.938 195 K HN 0.286 nan 8.250 nan 0.000 0.475 196 P HA -0.004 nan 4.420 nan 0.000 0.263 196 P C -0.474 176.760 177.300 -0.110 0.000 1.195 196 P CA -0.053 63.005 63.100 -0.070 0.000 0.762 196 P CB 0.646 32.279 31.700 -0.112 0.000 0.799 197 D N 1.056 121.456 120.400 0.001 0.000 2.178 197 D HA -0.144 4.496 4.640 0.001 0.000 0.202 197 D C 1.500 177.786 176.300 -0.023 0.000 0.974 197 D CA 1.333 55.315 54.000 -0.029 0.000 0.841 197 D CB -0.247 40.567 40.800 0.022 0.000 0.953 197 D HN 0.601 nan 8.370 nan 0.000 0.478 198 H N -0.524 118.506 119.070 -0.065 0.000 2.539 198 H HA 0.180 4.736 4.556 0.001 0.000 0.267 198 H C 0.425 175.718 175.328 -0.058 0.000 0.982 198 H CA -0.018 56.006 56.048 -0.040 0.000 1.146 198 H CB -0.170 29.605 29.762 0.022 0.000 1.382 198 H HN 0.086 nan 8.280 nan 0.000 0.577 199 L N 1.922 122.861 121.223 -0.472 0.000 2.334 199 L HA 0.284 4.624 4.340 0.001 0.000 0.273 199 L C 0.628 177.301 176.870 -0.328 0.000 1.013 199 L CA -1.084 53.515 54.840 -0.401 0.000 0.816 199 L CB 1.987 43.782 42.059 -0.439 0.000 1.278 199 L HN 0.145 nan 8.230 nan 0.000 0.431 200 S N -0.039 115.512 115.700 -0.247 0.000 2.608 200 S HA 0.090 4.560 4.470 0.001 0.000 0.261 200 S C 0.760 175.223 174.600 -0.229 0.000 1.314 200 S CA -0.385 57.654 58.200 -0.269 0.000 0.992 200 S CB 0.425 63.563 63.200 -0.104 0.000 0.935 200 S HN 0.620 nan 8.310 nan 0.000 0.564 201 W N 1.155 122.436 121.300 -0.032 0.000 2.318 201 W HA -0.143 4.517 4.660 0.000 0.000 0.313 201 W C 2.724 179.227 176.519 -0.025 0.000 1.221 201 W CA 1.200 58.529 57.345 -0.027 0.000 1.266 201 W CB -0.377 29.075 29.460 -0.013 0.000 1.150 201 W HN 0.890 nan 8.180 nan 0.000 0.496 202 E N 1.000 121.315 120.200 0.191 0.000 2.107 202 E HA -0.176 4.174 4.350 0.001 0.000 0.191 202 E C 1.527 178.157 176.600 0.050 0.000 0.982 202 E CA 1.496 57.962 56.400 0.110 0.000 0.809 202 E CB -0.907 28.843 29.700 0.083 0.000 0.756 202 E HN 0.438 nan 8.360 nan 0.000 0.459 203 E N 1.203 121.409 120.200 0.010 0.000 2.110 203 E HA -0.075 4.275 4.350 0.001 0.000 0.193 203 E C 2.082 178.659 176.600 -0.038 0.000 0.988 203 E CA 1.249 57.634 56.400 -0.026 0.000 0.804 203 E CB -0.125 29.535 29.700 -0.067 0.000 0.745 203 E HN 0.425 nan 8.360 nan 0.000 0.458 204 A N 1.068 123.859 122.820 -0.048 0.000 2.014 204 A HA 0.063 4.383 4.320 0.001 0.000 0.218 204 A C 2.263 179.844 177.584 -0.006 0.000 1.163 204 A CA 1.247 53.250 52.037 -0.057 0.000 0.652 204 A CB -0.252 18.700 19.000 -0.080 0.000 0.808 204 A HN 0.264 nan 8.150 nan 0.000 0.449 205 A N -0.461 122.385 122.820 0.043 0.000 2.123 205 A HA 0.409 4.729 4.320 0.001 0.000 0.214 205 A C 2.284 179.889 177.584 0.035 0.000 1.152 205 A CA 1.289 53.361 52.037 0.058 0.000 0.728 205 A CB -0.610 18.447 19.000 0.095 0.000 0.814 205 A HN 0.815 nan 8.150 nan 0.000 0.464 206 A N 1.019 123.852 122.820 0.022 0.000 1.877 206 A HA -0.022 4.298 4.320 0.001 0.000 0.216 206 A C 0.185 177.766 177.584 -0.005 0.000 1.186 206 A CA 1.854 53.906 52.037 0.025 0.000 0.620 206 A CB -1.488 17.535 19.000 0.039 0.000 0.822 206 A HN 0.458 nan 8.150 nan 0.000 0.443 207 P HA 0.030 nan 4.420 nan 0.000 0.218 207 P C 1.712 178.847 177.300 -0.275 0.000 1.152 207 P CA 1.288 64.174 63.100 -0.356 0.000 0.826 207 P CB -0.356 31.128 31.700 -0.360 0.000 0.790 208 G N 1.145 109.885 108.800 -0.101 0.000 3.898 208 G HA2 -0.401 3.560 3.960 0.001 0.000 0.267 208 G HA3 -0.401 3.560 3.960 0.001 0.000 0.267 208 G C 1.347 176.284 174.900 0.062 0.000 0.909 208 G CA 1.585 46.691 45.100 0.009 0.000 0.790 208 G HN 0.403 nan 8.290 nan 0.000 1.411 209 L N -0.102 121.184 121.223 0.105 0.000 2.072 209 L HA 0.032 4.372 4.340 0.001 0.000 0.205 209 L C 3.031 179.969 176.870 0.114 0.000 1.079 209 L CA 1.594 56.548 54.840 0.190 0.000 0.752 209 L CB -0.221 41.955 42.059 0.195 0.000 0.906 209 L HN 0.252 nan 8.230 nan 0.000 0.436 210 V N 0.386 120.311 119.914 0.018 0.000 2.358 210 V HA -0.255 3.866 4.120 0.001 0.000 0.246 210 V C 2.261 178.342 176.094 -0.023 0.000 1.047 210 V CA 2.053 64.363 62.300 0.017 0.000 1.035 210 V CB -0.900 30.955 31.823 0.053 0.000 0.658 210 V HN 0.554 nan 8.190 nan 0.000 0.452 211 N N 0.710 119.229 118.700 -0.302 0.000 2.188 211 N HA -0.162 4.579 4.740 0.001 0.000 0.184 211 N C 2.023 177.615 175.510 0.137 0.000 1.018 211 N CA 1.686 54.573 53.050 -0.271 0.000 0.858 211 N CB -0.198 37.889 38.487 -0.666 0.000 0.989 211 N HN 0.532 nan 8.380 nan 0.000 0.426 212 S N -1.734 114.008 115.700 0.071 0.000 2.406 212 S HA -0.068 4.402 4.470 0.001 0.000 0.228 212 S C 1.884 176.599 174.600 0.192 0.000 1.020 212 S CA 1.421 59.685 58.200 0.106 0.000 0.965 212 S CB -0.896 62.320 63.200 0.027 0.000 0.798 212 S HN 0.280 nan 8.310 nan 0.000 0.488 213 T N 2.788 117.453 114.554 0.186 0.000 2.708 213 T HA 0.047 4.397 4.350 0.001 0.000 0.266 213 T C 2.232 177.062 174.700 0.217 0.000 1.037 213 T CA 1.533 63.724 62.100 0.151 0.000 1.146 213 T CB -0.917 67.974 68.868 0.038 0.000 0.865 213 T HN 0.645 nan 8.240 nan 0.000 0.435 214 A N 0.457 123.476 122.820 0.331 0.000 1.902 214 A HA -0.098 4.222 4.320 0.001 0.000 0.217 214 A C 2.076 179.817 177.584 0.262 0.000 1.181 214 A CA 1.598 53.935 52.037 0.499 0.000 0.623 214 A CB -1.086 18.265 19.000 0.585 0.000 0.818 214 A HN 0.593 nan 8.150 nan 0.000 0.443 215 Y N 0.382 120.641 120.300 -0.070 0.000 2.070 215 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 215 Y C 2.610 178.387 175.900 -0.205 0.000 1.148 215 Y CA 2.554 60.362 58.100 -0.486 0.000 1.125 215 Y CB -0.327 37.881 38.460 -0.420 0.000 0.975 215 Y HN 0.312 nan 8.280 nan 0.000 0.492 216 R N 0.205 120.773 120.500 0.114 0.000 2.091 216 R HA -0.251 4.089 4.340 0.001 0.000 0.238 216 R C 2.455 178.740 176.300 -0.025 0.000 1.136 216 R CA 2.066 58.199 56.100 0.054 0.000 0.959 216 R CB -0.439 29.944 30.300 0.138 0.000 0.856 216 R HN 0.570 nan 8.270 nan 0.000 0.437 217 Q N -0.121 119.700 119.800 0.034 0.000 2.079 217 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 217 Q C 1.933 177.963 176.000 0.051 0.000 0.974 217 Q CA 1.443 57.266 55.803 0.033 0.000 0.840 217 Q CB 0.098 28.845 28.738 0.015 0.000 0.898 217 Q HN 0.335 nan 8.270 nan 0.000 0.430 218 L N -1.032 120.242 121.223 0.085 0.000 2.262 218 L HA 0.032 4.372 4.340 0.001 0.000 0.197 218 L C 1.905 178.683 176.870 -0.153 0.000 1.073 218 L CA 0.991 55.870 54.840 0.066 0.000 0.800 218 L CB -0.128 42.041 42.059 0.184 0.000 0.987 218 L HN 0.018 nan 8.230 nan 0.000 0.470 219 V N -1.257 118.398 119.914 -0.431 0.000 2.500 219 V HA 0.051 4.172 4.120 0.001 0.000 0.243 219 V C 1.451 177.232 176.094 -0.522 0.000 1.039 219 V CA 0.909 62.857 62.300 -0.587 0.000 1.053 219 V CB -0.369 30.803 31.823 -1.086 0.000 0.695 219 V HN 0.434 nan 8.190 nan 0.000 0.463 220 S N 0.075 115.419 115.700 -0.593 0.000 2.579 220 S HA 0.067 4.537 4.470 0.001 0.000 0.275 220 S C 1.266 175.782 174.600 -0.140 0.000 1.345 220 S CA -0.229 57.790 58.200 -0.302 0.000 1.031 220 S CB 0.576 63.683 63.200 -0.154 0.000 0.892 220 S HN 0.386 nan 8.310 nan 0.000 0.529 221 R N 2.187 122.644 120.500 -0.072 0.000 2.285 221 R HA 0.011 4.351 4.340 0.001 0.000 0.213 221 R C 1.254 177.546 176.300 -0.015 0.000 1.068 221 R CA 0.885 56.964 56.100 -0.036 0.000 1.004 221 R CB -0.232 30.058 30.300 -0.016 0.000 0.873 221 R HN 0.577 nan 8.270 nan 0.000 0.467 222 N N -0.085 118.612 118.700 -0.006 0.000 2.457 222 N HA -0.036 4.705 4.740 0.001 0.000 0.180 222 N C 1.005 176.521 175.510 0.009 0.000 1.050 222 N CA 0.975 54.035 53.050 0.015 0.000 0.906 222 N CB 0.258 38.768 38.487 0.039 0.000 0.968 222 N HN 0.279 nan 8.380 nan 0.000 0.445 223 G N -0.233 108.559 108.800 -0.014 0.000 3.392 223 G HA2 0.456 4.417 3.960 0.001 0.000 0.188 223 G HA3 0.456 4.417 3.960 0.001 0.000 0.188 223 G C 0.845 175.734 174.900 -0.018 0.000 1.485 223 G CA 0.420 45.511 45.100 -0.014 0.000 0.943 223 G HN 0.162 nan 8.290 nan 0.000 0.627 224 A N -1.132 121.676 122.820 -0.019 0.000 2.067 224 A HA 0.420 4.740 4.320 0.001 0.000 0.217 224 A C 1.911 179.478 177.584 -0.028 0.000 1.156 224 A CA 1.556 53.588 52.037 -0.009 0.000 0.683 224 A CB -0.822 18.192 19.000 0.023 0.000 0.808 224 A HN 2.249 nan 8.150 nan 0.000 0.455 225 G N 0.637 109.400 108.800 -0.061 0.000 2.350 225 G HA2 -0.285 3.675 3.960 0.001 0.000 0.298 225 G HA3 -0.285 3.675 3.960 0.001 0.000 0.298 225 G C 0.254 175.123 174.900 -0.053 0.000 1.037 225 G CA 0.474 45.533 45.100 -0.068 0.000 1.074 225 G HN 1.339 nan 8.290 nan 0.000 0.511 226 M N -1.195 118.371 119.600 -0.057 0.000 2.247 226 M HA 0.508 4.989 4.480 0.001 0.000 0.318 226 M C 0.267 176.549 176.300 -0.030 0.000 1.054 226 M CA 0.610 55.890 55.300 -0.033 0.000 1.117 226 M CB 0.639 33.225 32.600 -0.022 0.000 1.515 226 M HN 0.229 nan 8.290 nan 0.000 0.442 227 K N 1.424 121.815 120.400 -0.015 0.000 2.426 227 K HA 0.289 4.609 4.320 0.001 0.000 0.251 227 K C -1.077 175.521 176.600 -0.003 0.000 0.941 227 K CA -0.839 55.442 56.287 -0.010 0.000 0.808 227 K CB 1.793 34.287 32.500 -0.011 0.000 1.265 227 K HN 0.866 nan 8.250 nan 0.000 0.432 228 Q N 1.385 121.186 119.800 0.001 0.000 2.349 228 Q HA 0.176 4.516 4.340 0.001 0.000 0.287 228 Q C 0.583 176.582 176.000 -0.001 0.000 1.044 228 Q CA 0.760 56.566 55.803 0.004 0.000 0.918 228 Q CB 0.341 29.083 28.738 0.008 0.000 1.242 228 Q HN 0.867 nan 8.270 nan 0.000 0.405 229 G N 1.665 110.464 108.800 -0.002 0.000 2.199 229 G HA2 -0.225 3.735 3.960 0.001 0.000 0.254 229 G HA3 -0.225 3.735 3.960 0.001 0.000 0.254 229 G C -0.461 174.432 174.900 -0.013 0.000 0.982 229 G CA 0.146 45.241 45.100 -0.008 0.000 0.632 229 G HN 0.732 nan 8.290 nan 0.000 0.529 230 D N 1.223 121.616 120.400 -0.011 0.000 2.399 230 D HA 0.320 4.960 4.640 0.001 0.000 0.241 230 D C 0.421 176.709 176.300 -0.020 0.000 1.133 230 D CA -0.005 53.986 54.000 -0.016 0.000 0.890 230 D CB 0.389 41.183 40.800 -0.010 0.000 1.201 230 D HN 0.210 nan 8.370 nan 0.000 0.432 231 N N 0.737 119.419 118.700 -0.031 0.000 2.419 231 N HA 0.249 4.990 4.740 0.001 0.000 0.264 231 N C -0.869 174.618 175.510 -0.038 0.000 1.031 231 N CA -0.308 52.717 53.050 -0.042 0.000 0.951 231 N CB 1.532 39.983 38.487 -0.060 0.000 1.101 231 N HN 0.030 nan 8.380 nan 0.000 0.488 232 V N 3.096 122.991 119.914 -0.032 0.000 2.407 232 V HA 0.261 4.381 4.120 0.001 0.000 0.291 232 V C -0.105 175.966 176.094 -0.037 0.000 1.018 232 V CA -0.902 61.392 62.300 -0.011 0.000 0.842 232 V CB 1.689 33.519 31.823 0.013 0.000 0.996 232 V HN 0.451 nan 8.190 nan 0.000 0.426 233 L N 7.098 128.289 121.223 -0.054 0.000 2.281 233 L HA 0.567 4.907 4.340 0.001 0.000 0.285 233 L C -0.434 176.382 176.870 -0.090 0.000 1.074 233 L CA 0.543 55.299 54.840 -0.140 0.000 0.817 233 L CB 0.568 42.493 42.059 -0.223 0.000 1.168 233 L HN 0.554 nan 8.230 nan 0.000 0.434 234 I N 5.329 125.834 120.570 -0.108 0.000 2.390 234 I HA 0.222 4.393 4.170 0.001 0.000 0.283 234 I C -0.778 175.361 176.117 0.037 0.000 1.016 234 I CA -0.429 60.893 61.300 0.037 0.000 1.151 234 I CB 0.576 38.568 38.000 -0.014 0.000 1.293 234 I HN 0.603 nan 8.210 nan 0.000 0.458 235 W N 4.373 125.827 121.300 0.255 0.000 2.137 235 W HA 0.378 5.039 4.660 0.001 0.000 0.344 235 W C 1.463 178.164 176.519 0.303 0.000 1.286 235 W CA 0.372 57.815 57.345 0.163 0.000 1.240 235 W CB 0.528 29.936 29.460 -0.085 0.000 1.141 235 W HN 0.752 nan 8.180 nan 0.000 0.579 236 G N 1.272 110.379 108.800 0.512 0.000 2.366 236 G HA2 -0.196 3.765 3.960 0.001 0.000 0.299 236 G HA3 -0.196 3.765 3.960 0.001 0.000 0.299 236 G C 0.828 175.946 174.900 0.363 0.000 1.020 236 G CA 0.171 45.539 45.100 0.448 0.000 1.026 236 G HN 0.990 nan 8.290 nan 0.000 0.512 237 A N -0.132 122.843 122.820 0.259 0.000 2.067 237 A HA 0.246 4.566 4.320 0.001 0.000 0.219 237 A C 2.514 180.193 177.584 0.159 0.000 1.158 237 A CA 2.280 54.419 52.037 0.170 0.000 0.661 237 A CB -0.251 18.810 19.000 0.102 0.000 0.801 237 A HN 1.748 nan 8.150 nan 0.000 0.452 238 S N -1.093 114.720 115.700 0.188 0.000 2.535 238 S HA 0.365 4.835 4.470 0.001 0.000 0.214 238 S C 1.176 175.947 174.600 0.285 0.000 0.980 238 S CA 0.327 58.675 58.200 0.247 0.000 0.907 238 S CB -0.457 62.839 63.200 0.159 0.000 0.790 238 S HN 0.622 nan 8.310 nan 0.000 0.510 239 G N 0.725 109.663 108.800 0.229 0.000 2.631 239 G HA2 0.430 4.390 3.960 0.001 0.000 0.271 239 G HA3 0.430 4.390 3.960 0.001 0.000 0.271 239 G C 1.025 176.008 174.900 0.139 0.000 1.302 239 G CA -0.295 44.932 45.100 0.212 0.000 1.002 239 G HN 0.344 nan 8.290 nan 0.000 0.519 240 G N -0.702 108.171 108.800 0.121 0.000 2.433 240 G HA2 -0.155 3.805 3.960 0.001 0.000 0.216 240 G HA3 -0.155 3.805 3.960 0.001 0.000 0.216 240 G C 1.707 176.696 174.900 0.149 0.000 1.186 240 G CA 1.223 46.368 45.100 0.074 0.000 0.779 240 G HN 0.453 nan 8.290 nan 0.000 0.543 241 L N 1.469 122.785 121.223 0.156 0.000 2.056 241 L HA 0.218 4.558 4.340 0.001 0.000 0.207 241 L C 2.857 179.822 176.870 0.159 0.000 1.078 241 L CA 2.231 57.186 54.840 0.191 0.000 0.749 241 L CB -1.018 41.095 42.059 0.091 0.000 0.901 241 L HN 0.182 nan 8.230 nan 0.000 0.433 242 G N -1.310 107.564 108.800 0.122 0.000 2.450 242 G HA2 -0.298 3.662 3.960 0.001 0.000 0.220 242 G HA3 -0.298 3.662 3.960 0.001 0.000 0.220 242 G C 1.602 176.494 174.900 -0.013 0.000 1.130 242 G CA 1.063 46.211 45.100 0.080 0.000 0.760 242 G HN 0.584 nan 8.290 nan 0.000 0.557 243 S N -0.686 114.989 115.700 -0.042 0.000 2.453 243 S HA -0.014 4.456 4.470 0.001 0.000 0.231 243 S C 2.025 176.368 174.600 -0.428 0.000 1.005 243 S CA 0.889 58.967 58.200 -0.204 0.000 0.949 243 S CB -0.427 62.514 63.200 -0.432 0.000 0.774 243 S HN 0.425 nan 8.310 nan 0.000 0.510 244 Y N 1.698 121.928 120.300 -0.116 0.000 2.343 244 Y HA 0.450 5.001 4.550 0.000 0.000 0.294 244 Y C 2.919 178.727 175.900 -0.154 0.000 1.122 244 Y CA 0.045 58.034 58.100 -0.185 0.000 1.173 244 Y CB -0.960 37.450 38.460 -0.083 0.000 1.077 244 Y HN 0.319 nan 8.280 nan 0.000 0.542 245 A N -0.038 122.781 122.820 -0.001 0.000 1.892 245 A HA -0.244 4.077 4.320 0.001 0.000 0.218 245 A C 2.236 179.740 177.584 -0.133 0.000 1.188 245 A CA 2.639 54.544 52.037 -0.219 0.000 0.631 245 A CB -1.317 17.021 19.000 -1.103 0.000 0.822 245 A HN 0.429 nan 8.150 nan 0.000 0.447 246 T N 0.017 114.487 114.554 -0.139 0.000 2.708 246 T HA -0.183 4.168 4.350 0.001 0.000 0.266 246 T C 2.053 176.717 174.700 -0.061 0.000 1.037 246 T CA 1.664 63.716 62.100 -0.080 0.000 1.146 246 T CB -0.328 68.514 68.868 -0.044 0.000 0.865 246 T HN 0.632 nan 8.240 nan 0.000 0.435 247 Q N -0.141 119.589 119.800 -0.117 0.000 2.135 247 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 247 Q C 2.070 177.992 176.000 -0.129 0.000 0.981 247 Q CA 1.356 57.063 55.803 -0.159 0.000 0.856 247 Q CB -0.347 28.221 28.738 -0.284 0.000 0.902 247 Q HN 0.467 nan 8.270 nan 0.000 0.425 248 F N 0.368 120.318 119.950 0.001 0.000 2.186 248 F HA -0.111 4.417 4.527 0.001 0.000 0.299 248 F C 2.386 178.179 175.800 -0.012 0.000 1.090 248 F CA 0.963 58.969 58.000 0.012 0.000 1.307 248 F CB -0.771 38.246 39.000 0.028 0.000 1.019 248 F HN 0.043 nan 8.300 nan 0.000 0.489 249 A N 0.027 122.932 122.820 0.142 0.000 1.902 249 A HA -0.119 4.201 4.320 0.001 0.000 0.217 249 A C 2.275 179.887 177.584 0.047 0.000 1.181 249 A CA 1.465 53.542 52.037 0.067 0.000 0.623 249 A CB -1.016 17.995 19.000 0.019 0.000 0.818 249 A HN 0.367 nan 8.150 nan 0.000 0.443 250 L N -0.966 120.276 121.223 0.031 0.000 2.023 250 L HA -0.107 4.233 4.340 0.001 0.000 0.205 250 L C 3.077 179.965 176.870 0.030 0.000 1.073 250 L CA 1.030 55.882 54.840 0.020 0.000 0.745 250 L CB -0.540 41.523 42.059 0.007 0.000 0.900 250 L HN 0.392 nan 8.230 nan 0.000 0.435 251 A N 0.038 122.878 122.820 0.034 0.000 2.024 251 A HA -0.125 4.195 4.320 0.001 0.000 0.220 251 A C 2.146 179.771 177.584 0.067 0.000 1.164 251 A CA 1.690 53.752 52.037 0.041 0.000 0.643 251 A CB -0.993 18.024 19.000 0.028 0.000 0.806 251 A HN 0.485 nan 8.150 nan 0.000 0.451 252 G N -2.329 106.522 108.800 0.085 0.000 3.042 252 G HA2 0.380 4.340 3.960 0.001 0.000 0.212 252 G HA3 0.380 4.340 3.960 0.001 0.000 0.212 252 G C 1.076 176.001 174.900 0.041 0.000 1.166 252 G CA 0.468 45.611 45.100 0.071 0.000 0.767 252 G HN 1.602 nan 8.290 nan 0.000 0.546 253 G N -1.304 107.516 108.800 0.034 0.000 2.141 253 G HA2 0.132 4.093 3.960 0.001 0.000 0.242 253 G HA3 0.132 4.093 3.960 0.001 0.000 0.242 253 G C 0.489 175.398 174.900 0.013 0.000 0.982 253 G CA 0.319 45.431 45.100 0.021 0.000 0.662 253 G HN 1.240 nan 8.290 nan 0.000 0.527 254 A N -0.519 122.310 122.820 0.016 0.000 2.247 254 A HA 0.799 5.119 4.320 0.001 0.000 0.313 254 A C 0.148 177.732 177.584 0.001 0.000 1.109 254 A CA -0.242 51.800 52.037 0.007 0.000 0.890 254 A CB 0.631 19.637 19.000 0.011 0.000 1.239 254 A HN 0.511 nan 8.150 nan 0.000 0.506 255 N N 1.084 119.779 118.700 -0.009 0.000 2.564 255 N HA 0.412 5.152 4.740 0.001 0.000 0.248 255 N C -2.949 172.546 175.510 -0.024 0.000 0.986 255 N CA -1.214 51.827 53.050 -0.017 0.000 0.921 255 N CB 1.768 40.240 38.487 -0.024 0.000 1.136 255 N HN 0.395 nan 8.380 nan 0.000 0.509 256 P HA 0.166 nan 4.420 nan 0.000 0.275 256 P C -0.700 176.574 177.300 -0.043 0.000 1.227 256 P CA -0.212 62.868 63.100 -0.032 0.000 0.781 256 P CB 1.089 32.772 31.700 -0.028 0.000 0.906 257 I N 3.067 123.598 120.570 -0.064 0.000 2.371 257 I HA 0.176 4.346 4.170 0.001 0.000 0.282 257 I C 0.170 176.239 176.117 -0.081 0.000 1.031 257 I CA -1.035 60.217 61.300 -0.080 0.000 1.180 257 I CB -0.157 37.766 38.000 -0.128 0.000 1.336 257 I HN 0.200 nan 8.210 nan 0.000 0.467 258 C N 6.271 125.548 119.300 -0.039 0.000 2.394 258 C HA 0.481 4.941 4.460 0.001 0.000 0.362 258 C C 0.891 175.889 174.990 0.014 0.000 1.268 258 C CA -0.607 58.405 59.018 -0.011 0.000 1.828 258 C CB 0.603 28.351 27.740 0.013 0.000 2.442 258 C HN 0.489 nan 8.230 nan 0.000 0.549 259 V N 5.690 125.613 119.914 0.014 0.000 2.407 259 V HA 0.633 4.753 4.120 0.001 0.000 0.278 259 V C 0.301 176.499 176.094 0.174 0.000 1.037 259 V CA -0.117 62.239 62.300 0.093 0.000 0.900 259 V CB 1.066 32.903 31.823 0.024 0.000 0.983 259 V HN 0.814 nan 8.190 nan 0.000 0.459 260 V N 1.881 121.898 119.914 0.171 0.000 3.158 260 V HA 0.768 4.888 4.120 0.001 0.000 0.311 260 V C 0.507 176.694 176.094 0.155 0.000 1.181 260 V CA 0.061 62.456 62.300 0.158 0.000 1.054 260 V CB 1.957 33.844 31.823 0.107 0.000 1.085 260 V HN 0.788 nan 8.190 nan 0.000 0.446 261 S N -0.724 115.051 115.700 0.126 0.000 2.559 261 S HA 0.464 4.934 4.470 0.001 0.000 0.226 261 S C 0.480 175.119 174.600 0.065 0.000 1.000 261 S CA 0.402 58.664 58.200 0.102 0.000 0.948 261 S CB -0.434 62.827 63.200 0.100 0.000 0.870 261 S HN 2.160 nan 8.310 nan 0.000 0.497 262 S N -0.205 115.530 115.700 0.058 0.000 2.588 262 S HA 0.600 5.070 4.470 0.001 0.000 0.269 262 S C -2.996 171.620 174.600 0.027 0.000 1.157 262 S CA -0.973 57.248 58.200 0.035 0.000 0.824 262 S CB 1.070 64.287 63.200 0.029 0.000 1.126 262 S HN -0.071 nan 8.310 nan 0.000 0.464 263 P HA -0.041 nan 4.420 nan 0.000 0.218 263 P C 1.425 178.722 177.300 -0.004 0.000 1.149 263 P CA 1.011 64.114 63.100 0.005 0.000 0.817 263 P CB 0.094 31.794 31.700 0.000 0.000 0.785 264 Q N 0.064 119.861 119.800 -0.005 0.000 2.123 264 Q HA -0.139 4.202 4.340 0.001 0.000 0.199 264 Q C 1.897 177.879 176.000 -0.029 0.000 0.966 264 Q CA 1.310 57.102 55.803 -0.018 0.000 0.845 264 Q CB -0.127 28.604 28.738 -0.013 0.000 0.907 264 Q HN 0.206 nan 8.270 nan 0.000 0.439 265 K N -0.079 120.319 120.400 -0.005 0.000 2.057 265 K HA -0.109 4.211 4.320 0.001 0.000 0.207 265 K C 2.056 178.650 176.600 -0.011 0.000 1.049 265 K CA 1.073 57.361 56.287 0.001 0.000 0.931 265 K CB -0.155 32.373 32.500 0.048 0.000 0.714 265 K HN 0.164 nan 8.250 nan 0.000 0.440 266 A N 1.766 124.587 122.820 0.002 0.000 1.908 266 A HA -0.210 4.111 4.320 0.001 0.000 0.218 266 A C 1.938 179.505 177.584 -0.028 0.000 1.181 266 A CA 1.570 53.606 52.037 -0.001 0.000 0.627 266 A CB -0.299 18.707 19.000 0.009 0.000 0.818 266 A HN 0.165 nan 8.150 nan 0.000 0.445 267 E N -0.149 120.025 120.200 -0.044 0.000 2.150 267 E HA -0.110 4.241 4.350 0.001 0.000 0.193 267 E C 2.009 178.544 176.600 -0.108 0.000 0.985 267 E CA 0.573 56.935 56.400 -0.064 0.000 0.814 267 E CB -0.338 29.325 29.700 -0.061 0.000 0.752 267 E HN 0.574 nan 8.360 nan 0.000 0.466 268 I N 0.673 121.151 120.570 -0.153 0.000 2.179 268 I HA -0.285 3.885 4.170 0.001 0.000 0.242 268 I C 2.374 178.370 176.117 -0.202 0.000 1.088 268 I CA 0.852 61.982 61.300 -0.283 0.000 1.357 268 I CB -1.082 36.678 38.000 -0.400 0.000 1.051 268 I HN 0.150 nan 8.210 nan 0.000 0.409 269 C N 0.356 119.598 119.300 -0.097 0.000 2.429 269 C HA -0.142 4.319 4.460 0.001 0.000 0.277 269 C C 2.906 177.873 174.990 -0.039 0.000 1.262 269 C CA 0.547 59.541 59.018 -0.040 0.000 1.733 269 C CB -1.180 26.556 27.740 -0.007 0.000 2.010 269 C HN 0.436 nan 8.230 nan 0.000 0.483 270 R N 0.824 121.297 120.500 -0.046 0.000 2.092 270 R HA -0.082 4.259 4.340 0.001 0.000 0.231 270 R C 2.379 178.654 176.300 -0.041 0.000 1.119 270 R CA 1.466 57.545 56.100 -0.036 0.000 0.970 270 R CB -0.410 29.870 30.300 -0.034 0.000 0.864 270 R HN 0.566 nan 8.270 nan 0.000 0.440 271 A N 0.880 123.660 122.820 -0.067 0.000 1.930 271 A HA -0.131 4.189 4.320 0.001 0.000 0.217 271 A C 2.090 179.653 177.584 -0.035 0.000 1.175 271 A CA 1.168 53.165 52.037 -0.067 0.000 0.627 271 A CB -0.331 18.599 19.000 -0.117 0.000 0.815 271 A HN 0.187 nan 8.150 nan 0.000 0.443 272 M N -1.766 117.817 119.600 -0.028 0.000 2.374 272 M HA 0.043 4.523 4.480 0.001 0.000 0.264 272 M C 1.452 177.761 176.300 0.016 0.000 1.067 272 M CA 1.234 56.546 55.300 0.020 0.000 1.103 272 M CB 0.006 32.629 32.600 0.039 0.000 1.402 272 M HN 0.682 nan 8.290 nan 0.000 0.444 273 G N -0.034 108.766 108.800 0.000 0.000 2.164 273 G HA2 -0.051 3.910 3.960 0.001 0.000 0.154 273 G HA3 -0.051 3.910 3.960 0.001 0.000 0.154 273 G C 0.012 174.911 174.900 -0.002 0.000 1.014 273 G CA -0.183 44.919 45.100 0.002 0.000 0.683 273 G HN 0.645 nan 8.290 nan 0.000 0.500 274 A N -0.279 122.537 122.820 -0.007 0.000 2.322 274 A HA 0.820 5.141 4.320 0.001 0.000 0.269 274 A C 0.818 178.396 177.584 -0.010 0.000 1.094 274 A CA 0.772 52.804 52.037 -0.009 0.000 0.807 274 A CB 0.714 19.709 19.000 -0.009 0.000 1.047 274 A HN 0.338 nan 8.150 nan 0.000 0.487 275 E N 0.460 120.654 120.200 -0.011 0.000 2.391 275 E HA 0.247 4.598 4.350 0.001 0.000 0.206 275 E C 0.509 177.103 176.600 -0.011 0.000 0.851 275 E CA 0.533 56.926 56.400 -0.011 0.000 1.059 275 E CB 0.615 30.308 29.700 -0.011 0.000 1.065 275 E HN 0.742 nan 8.360 nan 0.000 0.512 276 A N 1.921 124.731 122.820 -0.016 0.000 2.391 276 A HA 0.491 4.811 4.320 0.001 0.000 0.316 276 A C -0.455 177.122 177.584 -0.012 0.000 1.381 276 A CA -0.108 51.917 52.037 -0.019 0.000 0.998 276 A CB -0.421 18.558 19.000 -0.035 0.000 1.147 276 A HN 0.135 nan 8.150 nan 0.000 0.545 277 I N 2.810 123.383 120.570 0.004 0.000 2.498 277 I HA 0.431 4.601 4.170 0.001 0.000 0.290 277 I C -0.706 175.442 176.117 0.052 0.000 1.032 277 I CA -0.385 60.928 61.300 0.023 0.000 1.073 277 I CB 2.194 40.206 38.000 0.020 0.000 1.251 277 I HN 0.466 nan 8.210 nan 0.000 0.426 278 I N 4.650 125.272 120.570 0.088 0.000 2.418 278 I HA 0.239 4.409 4.170 0.001 0.000 0.287 278 I C -0.715 175.503 176.117 0.167 0.000 1.008 278 I CA -0.503 60.893 61.300 0.161 0.000 1.104 278 I CB 1.695 39.859 38.000 0.273 0.000 1.264 278 I HN 0.479 nan 8.210 nan 0.000 0.438 279 D N 6.395 126.876 120.400 0.136 0.000 2.380 279 D HA 0.123 4.763 4.640 0.001 0.000 0.230 279 D C 1.268 177.648 176.300 0.133 0.000 1.154 279 D CA -0.387 53.681 54.000 0.113 0.000 0.859 279 D CB 0.941 41.776 40.800 0.058 0.000 1.045 279 D HN 0.569 nan 8.370 nan 0.000 0.495 280 R N 2.999 123.617 120.500 0.197 0.000 2.189 280 R HA -0.019 4.322 4.340 0.001 0.000 0.218 280 R C 0.847 177.171 176.300 0.041 0.000 1.074 280 R CA 0.503 56.752 56.100 0.248 0.000 0.991 280 R CB -0.045 30.481 30.300 0.376 0.000 0.883 280 R HN 0.157 nan 8.270 nan 0.000 0.457 281 N N 1.704 120.420 118.700 0.028 0.000 2.173 281 N HA -0.026 4.714 4.740 0.001 0.000 0.184 281 N C 1.869 177.335 175.510 -0.072 0.000 1.025 281 N CA 1.629 54.664 53.050 -0.025 0.000 0.852 281 N CB -0.452 38.036 38.487 0.002 0.000 0.998 281 N HN 0.338 nan 8.380 nan 0.000 0.427 282 A N 1.918 124.707 122.820 -0.052 0.000 1.917 282 A HA -0.159 4.161 4.320 0.001 0.000 0.219 282 A C 1.843 179.346 177.584 -0.135 0.000 1.182 282 A CA 1.419 53.415 52.037 -0.068 0.000 0.633 282 A CB -0.369 18.610 19.000 -0.033 0.000 0.819 282 A HN 0.245 nan 8.150 nan 0.000 0.448 283 E N -1.071 118.996 120.200 -0.221 0.000 2.418 283 E HA 0.083 4.433 4.350 0.001 0.000 0.197 283 E C 1.232 177.490 176.600 -0.570 0.000 1.026 283 E CA 0.642 56.781 56.400 -0.435 0.000 0.862 283 E CB -0.527 28.735 29.700 -0.730 0.000 0.799 283 E HN 0.861 nan 8.360 nan 0.000 0.518 284 G N 2.040 110.595 108.800 -0.408 0.000 2.295 284 G HA2 -0.295 3.666 3.960 0.001 0.000 0.287 284 G HA3 -0.295 3.666 3.960 0.001 0.000 0.287 284 G C -0.438 174.251 174.900 -0.352 0.000 1.055 284 G CA 0.077 44.997 45.100 -0.301 0.000 0.922 284 G HN 0.171 nan 8.290 nan 0.000 0.503 285 Y N -0.318 119.842 120.300 -0.234 0.000 2.632 285 Y HA 0.361 4.911 4.550 0.000 0.000 0.329 285 Y C 1.346 176.927 175.900 -0.532 0.000 1.174 285 Y CA 0.002 57.796 58.100 -0.511 0.000 1.469 285 Y CB 0.612 38.517 38.460 -0.925 0.000 1.242 285 Y HN 0.520 nan 8.280 nan 0.000 0.540 286 R N 1.838 122.173 120.500 -0.275 0.000 2.402 286 R HA 0.405 4.745 4.340 0.001 0.000 0.290 286 R C -0.747 175.492 176.300 -0.101 0.000 1.321 286 R CA -0.427 55.580 56.100 -0.155 0.000 1.283 286 R CB -0.846 29.419 30.300 -0.059 0.000 1.111 286 R HN 0.344 nan 8.270 nan 0.000 0.578 287 F N -0.063 119.966 119.950 0.133 0.000 2.365 287 F HA 0.146 4.673 4.527 0.000 0.000 0.300 287 F C 0.012 175.755 175.800 -0.094 0.000 1.090 287 F CA 0.152 58.188 58.000 0.060 0.000 1.408 287 F CB 0.007 39.105 39.000 0.163 0.000 1.060 287 F HN 0.359 nan 8.300 nan 0.000 0.534 288 W N 0.684 122.067 121.300 0.138 0.000 2.362 288 W HA 0.414 5.074 4.660 0.000 0.000 0.316 288 W C 1.297 177.819 176.519 0.004 0.000 1.024 288 W CA -1.048 56.337 57.345 0.066 0.000 1.270 288 W CB 0.958 30.456 29.460 0.064 0.000 1.273 288 W HN -0.292 nan 8.180 nan 0.000 0.424 289 K N 0.774 121.242 120.400 0.114 0.000 2.148 289 K HA -0.132 4.188 4.320 0.001 0.000 0.204 289 K C 0.060 176.721 176.600 0.100 0.000 1.050 289 K CA 1.252 57.574 56.287 0.058 0.000 0.942 289 K CB 0.218 32.708 32.500 -0.016 0.000 0.724 289 K HN 0.337 nan 8.250 nan 0.000 0.446 290 D N -1.359 119.147 120.400 0.177 0.000 2.753 290 D HA 0.055 4.695 4.640 0.001 0.000 0.224 290 D C -0.264 176.191 176.300 0.258 0.000 1.213 290 D CA -0.336 53.759 54.000 0.158 0.000 0.833 290 D CB 1.752 42.618 40.800 0.110 0.000 1.607 290 D HN -0.053 nan 8.370 nan 0.000 0.463 291 E N 0.624 120.900 120.200 0.127 0.000 2.219 291 E HA -0.157 4.193 4.350 0.001 0.000 0.198 291 E C 0.846 177.508 176.600 0.104 0.000 0.998 291 E CA 1.105 57.526 56.400 0.035 0.000 0.818 291 E CB 0.233 29.919 29.700 -0.024 0.000 0.741 291 E HN 0.335 nan 8.360 nan 0.000 0.477 292 N N -0.977 117.860 118.700 0.229 0.000 2.197 292 N HA 0.029 4.769 4.740 0.001 0.000 0.201 292 N C -0.710 175.039 175.510 0.400 0.000 1.148 292 N CA 0.284 53.508 53.050 0.290 0.000 0.883 292 N CB 1.185 39.761 38.487 0.148 0.000 1.012 292 N HN -0.079 nan 8.380 nan 0.000 0.507 293 T N 0.789 115.567 114.554 0.374 0.000 2.840 293 T HA 0.302 4.653 4.350 0.001 0.000 0.287 293 T C -0.305 174.339 174.700 -0.093 0.000 0.991 293 T CA -0.552 61.609 62.100 0.103 0.000 0.964 293 T CB 2.733 71.624 68.868 0.038 0.000 0.954 293 T HN -0.070 nan 8.240 nan 0.000 0.438 294 Q N 1.485 120.995 119.800 -0.482 0.000 2.260 294 Q HA 0.338 4.678 4.340 0.001 0.000 0.242 294 Q C -0.643 175.011 176.000 -0.577 0.000 0.932 294 Q CA -0.694 54.662 55.803 -0.746 0.000 0.891 294 Q CB 1.026 29.257 28.738 -0.844 0.000 1.222 294 Q HN 0.501 nan 8.270 nan 0.000 0.453 295 D N 1.761 121.789 120.400 -0.619 0.000 2.441 295 D HA 0.227 4.867 4.640 0.001 0.000 0.231 295 D C -2.105 173.583 176.300 -1.021 0.000 1.073 295 D CA -2.218 51.429 54.000 -0.589 0.000 0.850 295 D CB 1.619 42.236 40.800 -0.305 0.000 1.062 295 D HN 0.153 nan 8.370 nan 0.000 0.524 296 P HA -0.083 nan 4.420 nan 0.000 0.221 296 P C 1.153 178.075 177.300 -0.630 0.000 1.150 296 P CA 0.805 63.145 63.100 -1.268 0.000 0.800 296 P CB 0.378 31.613 31.700 -0.776 0.000 0.787 297 K N -0.145 120.022 120.400 -0.388 0.000 2.209 297 K HA -0.127 4.193 4.320 0.001 0.000 0.204 297 K C 1.630 178.165 176.600 -0.109 0.000 1.048 297 K CA 1.065 57.236 56.287 -0.193 0.000 0.940 297 K CB -0.445 31.979 32.500 -0.125 0.000 0.729 297 K HN 0.295 nan 8.250 nan 0.000 0.451 298 E N -0.323 119.800 120.200 -0.128 0.000 2.122 298 E HA -0.085 4.265 4.350 0.001 0.000 0.190 298 E C 1.969 178.761 176.600 0.319 0.000 0.977 298 E CA 0.436 56.899 56.400 0.105 0.000 0.820 298 E CB -0.110 29.647 29.700 0.094 0.000 0.770 298 E HN 0.328 nan 8.360 nan 0.000 0.462 299 W N 2.218 123.511 121.300 -0.011 0.000 2.317 299 W HA -0.159 4.501 4.660 0.000 0.000 0.318 299 W C 2.059 178.383 176.519 -0.325 0.000 1.227 299 W CA 0.761 57.936 57.345 -0.283 0.000 1.269 299 W CB -1.123 27.828 29.460 -0.848 0.000 1.155 299 W HN 0.104 nan 8.180 nan 0.000 0.484 300 K N -0.073 120.181 120.400 -0.243 0.000 2.057 300 K HA -0.187 4.133 4.320 0.001 0.000 0.207 300 K C 2.120 178.803 176.600 0.139 0.000 1.049 300 K CA 1.585 57.847 56.287 -0.041 0.000 0.931 300 K CB -0.498 31.980 32.500 -0.038 0.000 0.714 300 K HN 0.103 nan 8.250 nan 0.000 0.440 301 R N 0.298 120.896 120.500 0.163 0.000 2.092 301 R HA -0.142 4.199 4.340 0.001 0.000 0.231 301 R C 2.210 178.707 176.300 0.327 0.000 1.119 301 R CA 1.100 57.344 56.100 0.240 0.000 0.970 301 R CB -0.250 30.214 30.300 0.273 0.000 0.864 301 R HN 0.110 nan 8.270 nan 0.000 0.440 302 F N 0.523 120.539 119.950 0.109 0.000 2.113 302 F HA 0.060 4.587 4.527 0.001 0.000 0.297 302 F C 1.987 177.802 175.800 0.025 0.000 1.103 302 F CA 1.761 59.702 58.000 -0.098 0.000 1.248 302 F CB -0.874 37.991 39.000 -0.224 0.000 0.999 302 F HN 0.076 nan 8.300 nan 0.000 0.475 303 G N -0.002 108.801 108.800 0.005 0.000 2.432 303 G HA2 -0.329 3.632 3.960 0.001 0.000 0.219 303 G HA3 -0.329 3.632 3.960 0.001 0.000 0.219 303 G C 1.751 176.618 174.900 -0.056 0.000 1.135 303 G CA 0.924 45.987 45.100 -0.062 0.000 0.767 303 G HN 0.427 nan 8.290 nan 0.000 0.550 304 K N 0.165 120.587 120.400 0.037 0.000 2.026 304 K HA -0.111 4.210 4.320 0.001 0.000 0.208 304 K C 2.549 179.152 176.600 0.004 0.000 1.048 304 K CA 1.288 57.597 56.287 0.036 0.000 0.929 304 K CB -0.137 32.410 32.500 0.079 0.000 0.713 304 K HN 0.137 nan 8.250 nan 0.000 0.439 305 R N 1.313 121.828 120.500 0.025 0.000 2.083 305 R HA -0.059 4.282 4.340 0.001 0.000 0.237 305 R C 2.024 178.274 176.300 -0.083 0.000 1.137 305 R CA 1.771 57.886 56.100 0.025 0.000 0.951 305 R CB -0.768 29.630 30.300 0.164 0.000 0.851 305 R HN 0.356 nan 8.270 nan 0.000 0.434 306 I N 0.416 120.842 120.570 -0.240 0.000 2.118 306 I HA -0.365 3.805 4.170 0.001 0.000 0.241 306 I C 2.435 178.462 176.117 -0.150 0.000 1.070 306 I CA 1.811 62.948 61.300 -0.272 0.000 1.327 306 I CB -0.337 37.405 38.000 -0.430 0.000 1.034 306 I HN 0.212 nan 8.210 nan 0.000 0.405 307 R N 0.417 120.845 120.500 -0.119 0.000 2.152 307 R HA -0.178 4.162 4.340 0.001 0.000 0.232 307 R C 2.091 178.362 176.300 -0.049 0.000 1.117 307 R CA 1.220 57.274 56.100 -0.075 0.000 0.981 307 R CB -0.287 29.980 30.300 -0.055 0.000 0.870 307 R HN 0.516 nan 8.270 nan 0.000 0.451 308 E N 0.153 120.330 120.200 -0.037 0.000 2.106 308 E HA -0.148 4.202 4.350 0.001 0.000 0.192 308 E C 1.632 178.217 176.600 -0.026 0.000 0.984 308 E CA 0.810 57.198 56.400 -0.020 0.000 0.806 308 E CB 0.108 29.806 29.700 -0.004 0.000 0.750 308 E HN 0.055 nan 8.360 nan 0.000 0.458 309 L N 0.209 121.409 121.223 -0.038 0.000 2.179 309 L HA -0.071 4.269 4.340 0.001 0.000 0.208 309 L C 2.442 179.287 176.870 -0.043 0.000 1.096 309 L CA 1.767 56.584 54.840 -0.038 0.000 0.779 309 L CB -0.967 41.064 42.059 -0.046 0.000 0.922 309 L HN 0.247 nan 8.230 nan 0.000 0.443 310 T N -4.309 110.212 114.554 -0.054 0.000 3.081 310 T HA 0.310 4.660 4.350 0.001 0.000 0.250 310 T C 1.290 175.966 174.700 -0.040 0.000 1.100 310 T CA 0.352 62.421 62.100 -0.052 0.000 1.038 310 T CB 0.038 68.866 68.868 -0.067 0.000 0.962 310 T HN 0.359 nan 8.240 nan 0.000 0.516 311 G N 0.845 109.624 108.800 -0.035 0.000 2.256 311 G HA2 0.221 4.182 3.960 0.001 0.000 0.272 311 G HA3 0.221 4.182 3.960 0.001 0.000 0.272 311 G C 0.902 175.784 174.900 -0.029 0.000 1.076 311 G CA 0.122 45.206 45.100 -0.027 0.000 0.882 311 G HN 1.763 nan 8.290 nan 0.000 0.497 312 G N -1.669 107.110 108.800 -0.035 0.000 2.131 312 G HA2 -0.117 3.843 3.960 0.001 0.000 0.223 312 G HA3 -0.117 3.843 3.960 0.001 0.000 0.223 312 G C -0.079 174.794 174.900 -0.046 0.000 0.990 312 G CA 0.691 45.769 45.100 -0.036 0.000 0.671 312 G HN 1.068 nan 8.290 nan 0.000 0.521 313 E N 0.512 120.678 120.200 -0.056 0.000 2.207 313 E HA 0.486 4.836 4.350 0.001 0.000 0.270 313 E C -0.732 175.817 176.600 -0.085 0.000 0.927 313 E CA -1.000 55.362 56.400 -0.063 0.000 0.799 313 E CB 1.409 31.076 29.700 -0.055 0.000 1.172 313 E HN 0.219 nan 8.360 nan 0.000 0.404 314 D N 1.125 121.469 120.400 -0.092 0.000 2.423 314 D HA 0.227 4.868 4.640 0.001 0.000 0.255 314 D C 0.138 176.370 176.300 -0.112 0.000 1.174 314 D CA -0.347 53.581 54.000 -0.119 0.000 1.008 314 D CB 0.903 41.624 40.800 -0.132 0.000 1.101 314 D HN 0.219 nan 8.370 nan 0.000 0.516 315 I N 1.972 122.464 120.570 -0.130 0.000 2.452 315 I HA -0.017 4.153 4.170 0.001 0.000 0.287 315 I C 1.411 177.477 176.117 -0.084 0.000 1.079 315 I CA 0.178 61.412 61.300 -0.110 0.000 1.387 315 I CB 0.342 38.267 38.000 -0.126 0.000 1.404 315 I HN 0.221 nan 8.210 nan 0.000 0.522 316 D N 6.060 126.424 120.400 -0.061 0.000 2.123 316 D HA 0.064 4.704 4.640 0.001 0.000 0.200 316 D C 0.515 176.796 176.300 -0.032 0.000 0.976 316 D CA 1.528 55.501 54.000 -0.045 0.000 0.831 316 D CB 0.702 41.482 40.800 -0.032 0.000 0.974 316 D HN 0.388 nan 8.370 nan 0.000 0.469 317 I N 1.250 121.809 120.570 -0.018 0.000 2.478 317 I HA 0.142 4.312 4.170 0.001 0.000 0.287 317 I C -0.745 175.392 176.117 0.034 0.000 1.042 317 I CA -0.674 60.635 61.300 0.015 0.000 1.067 317 I CB 3.029 41.056 38.000 0.045 0.000 1.233 317 I HN -0.365 nan 8.210 nan 0.000 0.431 318 V N 6.204 126.143 119.914 0.041 0.000 2.383 318 V HA 0.212 4.333 4.120 0.001 0.000 0.275 318 V C -0.364 175.853 176.094 0.205 0.000 1.036 318 V CA -0.418 61.938 62.300 0.094 0.000 0.889 318 V CB 1.305 33.169 31.823 0.068 0.000 0.985 318 V HN 0.481 nan 8.190 nan 0.000 0.459 319 F N 5.071 125.099 119.950 0.129 0.000 2.462 319 F HA 0.365 4.892 4.527 0.001 0.000 0.354 319 F C 0.734 176.765 175.800 0.385 0.000 1.192 319 F CA -0.008 58.123 58.000 0.218 0.000 1.173 319 F CB 0.107 39.228 39.000 0.202 0.000 1.402 319 F HN 0.483 nan 8.300 nan 0.000 0.595 320 E N 3.529 123.839 120.200 0.184 0.000 2.283 320 E HA 0.209 4.559 4.350 0.001 0.000 0.267 320 E C -0.128 176.552 176.600 0.133 0.000 1.045 320 E CA -0.014 56.519 56.400 0.222 0.000 0.884 320 E CB 1.221 31.041 29.700 0.200 0.000 1.106 320 E HN 0.899 nan 8.360 nan 0.000 0.408 321 H N -1.724 117.384 119.070 0.065 0.000 2.289 321 H HA 0.144 4.701 4.556 0.000 0.000 0.154 321 H C -2.160 173.166 175.328 -0.004 0.000 1.027 321 H CA -0.160 55.906 56.048 0.029 0.000 0.677 321 H CB -0.850 28.948 29.762 0.060 0.000 0.644 321 H HN 0.283 nan 8.280 nan 0.000 0.446 322 P HA 0.155 nan 4.420 nan 0.000 0.222 322 P C 1.316 178.503 177.300 -0.188 0.000 1.153 322 P CA 2.490 65.434 63.100 -0.260 0.000 0.798 322 P CB 0.316 31.741 31.700 -0.457 0.000 0.796 323 G N -0.016 108.663 108.800 -0.201 0.000 2.545 323 G HA2 -0.354 3.607 3.960 0.001 0.000 0.240 323 G HA3 -0.354 3.607 3.960 0.001 0.000 0.240 323 G C 1.170 175.866 174.900 -0.340 0.000 1.172 323 G CA 0.250 45.259 45.100 -0.153 0.000 0.949 323 G HN 0.333 nan 8.290 nan 0.000 0.574 324 R N 0.280 120.673 120.500 -0.178 0.000 2.113 324 R HA -0.164 4.177 4.340 0.001 0.000 0.244 324 R C 2.305 178.662 176.300 0.095 0.000 1.142 324 R CA 2.605 58.664 56.100 -0.067 0.000 0.953 324 R CB -0.505 29.709 30.300 -0.145 0.000 0.860 324 R HN 0.578 nan 8.270 nan 0.000 0.438 325 E N -0.357 119.818 120.200 -0.041 0.000 2.077 325 E HA -0.147 4.204 4.350 0.001 0.000 0.193 325 E C 1.704 178.436 176.600 0.220 0.000 0.989 325 E CA 2.087 58.560 56.400 0.122 0.000 0.800 325 E CB 0.048 29.727 29.700 -0.035 0.000 0.746 325 E HN 0.685 nan 8.360 nan 0.000 0.452 326 T N -2.524 111.910 114.554 -0.201 0.000 3.022 326 T HA 0.040 4.390 4.350 0.001 0.000 0.250 326 T C 1.636 176.032 174.700 -0.506 0.000 1.060 326 T CA -0.267 61.467 62.100 -0.610 0.000 1.013 326 T CB -0.384 67.602 68.868 -1.471 0.000 0.982 326 T HN 0.011 nan 8.240 nan 0.000 0.508 327 F N 2.959 122.645 119.950 -0.440 0.000 2.171 327 F HA 0.179 4.707 4.527 0.001 0.000 0.300 327 F C 2.362 177.956 175.800 -0.344 0.000 1.090 327 F CA 1.281 59.030 58.000 -0.418 0.000 1.293 327 F CB -0.641 37.980 39.000 -0.631 0.000 1.013 327 F HN 0.271 nan 8.300 nan 0.000 0.486 328 G N -0.373 108.282 108.800 -0.241 0.000 2.418 328 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 328 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 328 G C 1.847 175.984 174.900 -1.272 0.000 1.158 328 G CA 0.788 45.526 45.100 -0.603 0.000 0.771 328 G HN 0.554 nan 8.290 nan 0.000 0.545 329 A N 0.847 123.000 122.820 -1.112 0.000 1.902 329 A HA -0.005 4.316 4.320 0.001 0.000 0.217 329 A C 2.714 180.037 177.584 -0.434 0.000 1.181 329 A CA 2.303 53.777 52.037 -0.938 0.000 0.623 329 A CB -0.650 17.602 19.000 -1.246 0.000 0.818 329 A HN 0.323 nan 8.150 nan 0.000 0.443 330 S N -0.365 115.121 115.700 -0.357 0.000 2.370 330 S HA -0.139 4.332 4.470 0.001 0.000 0.226 330 S C 1.866 176.245 174.600 -0.369 0.000 1.033 330 S CA 1.490 59.572 58.200 -0.197 0.000 1.011 330 S CB -0.512 62.553 63.200 -0.225 0.000 0.852 330 S HN 0.350 nan 8.310 nan 0.000 0.457 331 V N 1.196 120.754 119.914 -0.594 0.000 2.358 331 V HA -0.134 3.987 4.120 0.001 0.000 0.246 331 V C 1.863 177.737 176.094 -0.367 0.000 1.047 331 V CA 1.674 63.678 62.300 -0.494 0.000 1.035 331 V CB -0.750 30.761 31.823 -0.522 0.000 0.658 331 V HN 0.474 nan 8.190 nan 0.000 0.452 332 F N 1.583 121.153 119.950 -0.633 0.000 2.095 332 F HA -0.208 4.320 4.527 0.000 0.000 0.298 332 F C 2.213 177.778 175.800 -0.392 0.000 1.104 332 F CA 2.271 59.878 58.000 -0.656 0.000 1.232 332 F CB -0.211 38.333 39.000 -0.759 0.000 0.987 332 F HN 0.106 nan 8.300 nan 0.000 0.475 333 V N -1.581 118.206 119.914 -0.212 0.000 3.306 333 V HA 0.064 4.184 4.120 0.001 0.000 0.264 333 V C 1.060 177.010 176.094 -0.241 0.000 1.149 333 V CA 0.730 62.906 62.300 -0.207 0.000 1.143 333 V CB -1.701 30.065 31.823 -0.094 0.000 0.767 333 V HN 0.427 nan 8.190 nan 0.000 0.476 334 T N 0.814 115.229 114.554 -0.232 0.000 2.918 334 T HA 0.218 4.568 4.350 0.001 0.000 0.302 334 T C 0.346 174.938 174.700 -0.181 0.000 1.045 334 T CA -0.467 61.524 62.100 -0.181 0.000 1.114 334 T CB 0.594 69.375 68.868 -0.146 0.000 0.965 334 T HN 0.573 nan 8.240 nan 0.000 0.540 335 R N 2.024 122.442 120.500 -0.136 0.000 2.756 335 R HA 0.060 4.401 4.340 0.001 0.000 0.264 335 R C 0.534 176.775 176.300 -0.099 0.000 1.026 335 R CA -0.136 55.895 56.100 -0.115 0.000 1.121 335 R CB 0.290 30.539 30.300 -0.085 0.000 0.999 335 R HN 0.745 nan 8.270 nan 0.000 0.449 336 K N 0.828 121.176 120.400 -0.087 0.000 2.466 336 K HA -0.098 4.222 4.320 0.001 0.000 0.278 336 K C 0.597 177.170 176.600 -0.045 0.000 1.048 336 K CA 1.365 57.615 56.287 -0.062 0.000 1.088 336 K CB 0.044 32.511 32.500 -0.055 0.000 0.884 336 K HN 0.822 nan 8.250 nan 0.000 0.478 337 G N 2.515 111.295 108.800 -0.032 0.000 2.159 337 G HA2 -0.235 3.725 3.960 0.001 0.000 0.256 337 G HA3 -0.235 3.725 3.960 0.001 0.000 0.256 337 G C 0.369 175.254 174.900 -0.026 0.000 0.977 337 G CA -0.034 45.054 45.100 -0.020 0.000 0.652 337 G HN 0.922 nan 8.290 nan 0.000 0.531 338 G N -1.290 107.486 108.800 -0.041 0.000 2.557 338 G HA2 0.632 4.592 3.960 0.001 0.000 0.292 338 G HA3 0.632 4.592 3.960 0.001 0.000 0.292 338 G C -0.263 174.614 174.900 -0.040 0.000 1.237 338 G CA 0.480 45.553 45.100 -0.044 0.000 0.978 338 G HN 0.594 nan 8.290 nan 0.000 0.498 339 T N 0.043 114.577 114.554 -0.035 0.000 2.841 339 T HA 0.482 4.832 4.350 0.001 0.000 0.283 339 T C -0.602 174.080 174.700 -0.029 0.000 1.000 339 T CA -0.025 62.060 62.100 -0.024 0.000 0.977 339 T CB 1.399 70.263 68.868 -0.007 0.000 0.979 339 T HN 0.262 nan 8.240 nan 0.000 0.446 340 I N 2.361 122.908 120.570 -0.038 0.000 2.339 340 I HA 0.385 4.556 4.170 0.001 0.000 0.290 340 I C 0.513 176.646 176.117 0.027 0.000 0.994 340 I CA -0.253 61.030 61.300 -0.029 0.000 1.191 340 I CB 1.804 39.727 38.000 -0.129 0.000 1.343 340 I HN 0.468 nan 8.210 nan 0.000 0.458 341 T N 5.002 119.577 114.554 0.036 0.000 2.779 341 T HA 0.668 5.019 4.350 0.001 0.000 0.280 341 T C -0.422 174.266 174.700 -0.019 0.000 0.987 341 T CA -0.361 61.744 62.100 0.008 0.000 0.966 341 T CB 0.401 69.263 68.868 -0.010 0.000 0.933 341 T HN 0.651 nan 8.240 nan 0.000 0.442 342 T N 2.363 116.920 114.554 0.004 0.000 2.841 342 T HA 0.426 4.777 4.350 0.001 0.000 0.283 342 T C 0.881 175.550 174.700 -0.052 0.000 1.000 342 T CA -0.853 61.252 62.100 0.008 0.000 0.977 342 T CB 0.953 69.871 68.868 0.082 0.000 0.979 342 T HN 0.863 nan 8.240 nan 0.000 0.446 343 C N 0.198 119.456 119.300 -0.069 0.000 3.525 343 C HA 0.857 5.318 4.460 0.001 0.000 0.289 343 C C 0.468 175.434 174.990 -0.039 0.000 1.496 343 C CA 0.002 58.984 59.018 -0.060 0.000 1.804 343 C CB -1.471 26.214 27.740 -0.092 0.000 2.708 343 C HN 1.201 nan 8.230 nan 0.000 0.642 344 A N 0.130 122.950 122.820 -0.000 0.000 2.515 344 A HA 0.757 5.078 4.320 0.001 0.000 0.292 344 A C -0.555 177.065 177.584 0.061 0.000 1.065 344 A CA 0.086 52.134 52.037 0.018 0.000 0.641 344 A CB 0.133 19.166 19.000 0.056 0.000 1.306 344 A HN 0.499 nan 8.150 nan 0.000 0.441 345 S N 0.477 116.212 115.700 0.059 0.000 2.512 345 S HA 0.231 4.702 4.470 0.001 0.000 0.161 345 S C 0.931 175.555 174.600 0.040 0.000 1.383 345 S CA 0.300 58.563 58.200 0.106 0.000 1.248 345 S CB 0.304 63.605 63.200 0.167 0.000 1.488 345 S HN 1.308 nan 8.310 nan 0.000 0.382 346 T N -0.599 113.961 114.554 0.011 0.000 2.833 346 T HA -0.140 4.211 4.350 0.001 0.000 0.269 346 T C 1.995 176.654 174.700 -0.068 0.000 1.054 346 T CA 1.744 63.823 62.100 -0.035 0.000 1.135 346 T CB -0.397 68.446 68.868 -0.042 0.000 0.869 346 T HN 0.516 nan 8.240 nan 0.000 0.466 347 S N 0.723 116.371 115.700 -0.085 0.000 2.562 347 S HA 0.465 4.935 4.470 0.001 0.000 0.221 347 S C 0.967 175.469 174.600 -0.163 0.000 0.975 347 S CA 0.033 58.158 58.200 -0.125 0.000 0.918 347 S CB -0.512 62.601 63.200 -0.145 0.000 0.772 347 S HN 1.334 nan 8.310 nan 0.000 0.531 348 G N 0.656 109.372 108.800 -0.139 0.000 2.326 348 G HA2 0.229 4.189 3.960 0.001 0.000 0.299 348 G HA3 0.229 4.189 3.960 0.001 0.000 0.299 348 G C -0.398 174.428 174.900 -0.124 0.000 1.643 348 G CA -0.296 44.661 45.100 -0.238 0.000 0.916 348 G HN 0.423 nan 8.290 nan 0.000 0.700 349 Y N 0.450 120.724 120.300 -0.045 0.000 2.523 349 Y HA 0.523 5.073 4.550 0.000 0.000 0.279 349 Y C 1.467 177.318 175.900 -0.081 0.000 1.139 349 Y CA -0.689 57.362 58.100 -0.081 0.000 1.296 349 Y CB 0.225 38.600 38.460 -0.142 0.000 1.045 349 Y HN 0.295 nan 8.280 nan 0.000 0.538 350 M N 3.367 122.941 119.600 -0.044 0.000 2.618 350 M HA 0.098 4.579 4.480 0.001 0.000 0.322 350 M C -0.583 175.824 176.300 0.179 0.000 1.471 350 M CA -0.133 55.201 55.300 0.057 0.000 1.450 350 M CB -1.466 31.123 32.600 -0.019 0.000 1.444 350 M HN 0.391 nan 8.290 nan 0.000 0.471 351 H N 1.180 120.237 119.070 -0.022 0.000 2.652 351 H HA 0.263 4.819 4.556 0.001 0.000 0.349 351 H C -0.116 175.338 175.328 0.211 0.000 1.099 351 H CA -0.220 55.827 56.048 -0.001 0.000 1.417 351 H CB 1.469 30.984 29.762 -0.411 0.000 1.457 351 H HN 0.516 nan 8.280 nan 0.000 0.568 352 E N 3.365 123.852 120.200 0.477 0.000 2.256 352 E HA 0.225 4.575 4.350 0.001 0.000 0.268 352 E C -1.634 175.256 176.600 0.483 0.000 0.877 352 E CA -0.774 55.885 56.400 0.431 0.000 0.757 352 E CB 1.387 31.337 29.700 0.416 0.000 1.183 352 E HN 0.584 nan 8.360 nan 0.000 0.418 353 Y N 0.857 121.316 120.300 0.266 0.000 2.597 353 Y HA 0.430 4.981 4.550 0.000 0.000 0.340 353 Y C -1.094 174.916 175.900 0.183 0.000 1.097 353 Y CA -1.345 56.851 58.100 0.161 0.000 1.037 353 Y CB 1.199 39.754 38.460 0.158 0.000 1.305 353 Y HN 0.234 nan 8.280 nan 0.000 0.463 354 D N 1.972 122.464 120.400 0.155 0.000 2.352 354 D HA 0.064 4.704 4.640 0.001 0.000 0.245 354 D C 0.211 176.615 176.300 0.174 0.000 1.224 354 D CA 0.324 54.433 54.000 0.181 0.000 0.879 354 D CB 0.687 41.791 40.800 0.507 0.000 1.057 354 D HN 0.805 nan 8.370 nan 0.000 0.491 355 N N 3.312 121.995 118.700 -0.029 0.000 2.520 355 N HA -0.078 4.662 4.740 0.001 0.000 0.185 355 N C 1.534 177.121 175.510 0.128 0.000 1.068 355 N CA 0.719 53.899 53.050 0.216 0.000 0.911 355 N CB 0.221 38.855 38.487 0.246 0.000 0.961 355 N HN 0.355 nan 8.380 nan 0.000 0.446 356 R N -0.965 119.398 120.500 -0.228 0.000 2.073 356 R HA -0.136 4.205 4.340 0.001 0.000 0.234 356 R C 1.485 177.335 176.300 -0.750 0.000 1.134 356 R CA 1.566 57.110 56.100 -0.927 0.000 0.952 356 R CB -0.477 29.334 30.300 -0.815 0.000 0.850 356 R HN 0.375 nan 8.270 nan 0.000 0.433 357 Y N 0.550 120.725 120.300 -0.208 0.000 2.256 357 Y HA -0.216 4.335 4.550 0.000 0.000 0.288 357 Y C 2.145 177.967 175.900 -0.129 0.000 1.155 357 Y CA 1.028 59.029 58.100 -0.165 0.000 1.203 357 Y CB -0.357 38.045 38.460 -0.097 0.000 0.980 357 Y HN 0.067 nan 8.280 nan 0.000 0.530 358 L N -0.824 120.471 121.223 0.121 0.000 2.034 358 L HA -0.092 4.248 4.340 0.001 0.000 0.203 358 L C 2.379 179.339 176.870 0.150 0.000 1.074 358 L CA 1.591 56.522 54.840 0.152 0.000 0.748 358 L CB -0.716 41.525 42.059 0.304 0.000 0.905 358 L HN 0.439 nan 8.230 nan 0.000 0.439 359 W N -0.186 121.164 121.300 0.084 0.000 2.409 359 W HA -0.109 4.552 4.660 0.001 0.000 0.299 359 W C 1.911 178.441 176.519 0.018 0.000 1.203 359 W CA 1.159 58.531 57.345 0.046 0.000 1.298 359 W CB -0.780 28.705 29.460 0.042 0.000 1.127 359 W HN 0.028 nan 8.180 nan 0.000 0.528 360 M N 0.701 119.973 119.600 -0.546 0.000 2.296 360 M HA -0.068 4.413 4.480 0.001 0.000 0.265 360 M C 1.255 177.466 176.300 -0.147 0.000 1.064 360 M CA 1.511 56.557 55.300 -0.425 0.000 1.109 360 M CB -0.288 31.925 32.600 -0.644 0.000 1.396 360 M HN -0.036 nan 8.290 nan 0.000 0.430 361 S N -0.198 115.437 115.700 -0.110 0.000 2.602 361 S HA 0.337 4.807 4.470 0.001 0.000 0.240 361 S C 0.439 175.028 174.600 -0.018 0.000 0.992 361 S CA -0.340 57.825 58.200 -0.058 0.000 0.971 361 S CB 0.084 63.243 63.200 -0.068 0.000 0.855 361 S HN 0.425 nan 8.310 nan 0.000 0.481 362 L N 0.709 121.946 121.223 0.023 0.000 3.717 362 L HA -0.251 4.089 4.340 0.001 0.000 0.414 362 L C 0.226 177.112 176.870 0.027 0.000 1.228 362 L CA 0.722 55.590 54.840 0.045 0.000 0.918 362 L CB -1.642 40.437 42.059 0.034 0.000 1.865 362 L HN 0.214 nan 8.230 nan 0.000 0.922 363 K N 0.089 120.503 120.400 0.023 0.000 2.117 363 K HA 0.728 5.048 4.320 0.001 0.000 0.240 363 K C 0.294 176.903 176.600 0.015 0.000 1.031 363 K CA -0.806 55.480 56.287 -0.002 0.000 0.909 363 K CB 1.083 33.562 32.500 -0.035 0.000 1.097 363 K HN 0.121 nan 8.250 nan 0.000 0.492 364 R N 1.030 121.525 120.500 -0.008 0.000 2.564 364 R HA 0.378 4.718 4.340 0.001 0.000 0.284 364 R C -1.507 174.787 176.300 -0.010 0.000 1.031 364 R CA -0.429 55.674 56.100 0.005 0.000 0.904 364 R CB 0.994 31.297 30.300 0.005 0.000 1.199 364 R HN 0.510 nan 8.270 nan 0.000 0.443 365 I N 5.637 126.212 120.570 0.007 0.000 2.362 365 I HA 0.380 4.550 4.170 0.001 0.000 0.289 365 I C -0.327 175.814 176.117 0.039 0.000 0.994 365 I CA -0.499 60.821 61.300 0.033 0.000 1.158 365 I CB 1.729 39.779 38.000 0.083 0.000 1.315 365 I HN 0.436 nan 8.210 nan 0.000 0.451 366 I N 5.448 126.040 120.570 0.036 0.000 2.362 366 I HA 0.391 4.561 4.170 0.001 0.000 0.289 366 I C 0.711 176.839 176.117 0.019 0.000 0.994 366 I CA -0.461 60.853 61.300 0.024 0.000 1.158 366 I CB 1.643 39.653 38.000 0.016 0.000 1.315 366 I HN 0.626 nan 8.210 nan 0.000 0.451 367 G N 3.659 112.465 108.800 0.010 0.000 2.390 367 G HA2 0.435 4.395 3.960 0.001 0.000 0.270 367 G HA3 0.435 4.395 3.960 0.001 0.000 0.270 367 G C -0.615 174.291 174.900 0.010 0.000 1.211 367 G CA -0.093 45.003 45.100 -0.007 0.000 0.842 367 G HN 0.508 nan 8.290 nan 0.000 0.519 368 S N 0.234 115.940 115.700 0.010 0.000 2.569 368 S HA 0.637 5.107 4.470 0.001 0.000 0.280 368 S C -1.634 173.032 174.600 0.109 0.000 1.111 368 S CA -0.713 57.517 58.200 0.050 0.000 0.887 368 S CB 1.738 64.948 63.200 0.017 0.000 1.095 368 S HN 0.857 nan 8.310 nan 0.000 0.476 369 H N 2.026 121.104 119.070 0.013 0.000 3.128 369 H HA 0.505 5.061 4.556 0.001 0.000 0.336 369 H C -0.157 175.257 175.328 0.143 0.000 1.026 369 H CA -0.542 55.511 56.048 0.008 0.000 1.376 369 H CB -0.153 29.657 29.762 0.080 0.000 1.882 369 H HN 0.604 nan 8.280 nan 0.000 0.479 370 F N 1.599 121.481 119.950 -0.114 0.000 1.710 370 F HA -0.126 4.401 4.527 0.000 0.000 0.111 370 F C 0.565 176.417 175.800 0.087 0.000 0.356 370 F CA 2.087 60.050 58.000 -0.063 0.000 0.577 370 F CB -1.410 37.463 39.000 -0.211 0.000 0.855 370 F HN 0.791 nan 8.300 nan 0.000 0.649 371 A N -0.113 122.958 122.820 0.418 0.000 2.566 371 A HA 0.591 4.911 4.320 0.001 0.000 0.297 371 A C -0.900 176.897 177.584 0.356 0.000 1.059 371 A CA -0.313 51.908 52.037 0.307 0.000 0.691 371 A CB 1.012 20.132 19.000 0.201 0.000 1.282 371 A HN 1.103 nan 8.150 nan 0.000 0.401 372 N N 0.363 119.201 118.700 0.231 0.000 2.371 372 N HA 0.073 4.814 4.740 0.001 0.000 0.243 372 N C 0.506 176.153 175.510 0.229 0.000 1.287 372 N CA 0.035 53.221 53.050 0.226 0.000 0.911 372 N CB 0.095 38.673 38.487 0.152 0.000 1.142 372 N HN 0.705 nan 8.380 nan 0.000 0.451 373 Y N 0.137 120.507 120.300 0.116 0.000 2.352 373 Y HA -0.072 4.479 4.550 0.001 0.000 0.292 373 Y C 2.420 178.350 175.900 0.048 0.000 1.136 373 Y CA 1.491 59.646 58.100 0.093 0.000 1.227 373 Y CB -0.259 38.289 38.460 0.148 0.000 0.991 373 Y HN 0.753 nan 8.280 nan 0.000 0.545 374 R N 0.441 120.923 120.500 -0.029 0.000 2.075 374 R HA -0.151 4.189 4.340 0.001 0.000 0.232 374 R C 2.007 178.272 176.300 -0.059 0.000 1.126 374 R CA 1.970 57.999 56.100 -0.117 0.000 0.963 374 R CB -0.267 29.991 30.300 -0.069 0.000 0.858 374 R HN 0.407 nan 8.270 nan 0.000 0.435 375 E N -0.061 120.134 120.200 -0.007 0.000 2.153 375 E HA -0.157 4.194 4.350 0.001 0.000 0.194 375 E C 1.889 178.336 176.600 -0.255 0.000 0.988 375 E CA 1.188 57.585 56.400 -0.005 0.000 0.811 375 E CB -0.059 29.746 29.700 0.175 0.000 0.746 375 E HN 0.519 nan 8.360 nan 0.000 0.466 376 A N 1.144 123.812 122.820 -0.253 0.000 1.929 376 A HA -0.150 4.170 4.320 0.001 0.000 0.216 376 A C 1.859 179.294 177.584 -0.249 0.000 1.176 376 A CA 0.637 52.439 52.037 -0.392 0.000 0.628 376 A CB -0.749 17.718 19.000 -0.888 0.000 0.816 376 A HN 0.504 nan 8.150 nan 0.000 0.444 377 W N 1.091 122.165 121.300 -0.375 0.000 2.358 377 W HA -0.148 4.512 4.660 0.000 0.000 0.303 377 W C 1.683 178.028 176.519 -0.290 0.000 1.208 377 W CA 1.939 59.094 57.345 -0.316 0.000 1.274 377 W CB -0.260 28.966 29.460 -0.390 0.000 1.138 377 W HN 0.540 nan 8.180 nan 0.000 0.515 378 E N 0.216 120.347 120.200 -0.114 0.000 2.106 378 E HA -0.156 4.194 4.350 0.001 0.000 0.192 378 E C 2.411 178.728 176.600 -0.471 0.000 0.984 378 E CA 1.430 57.678 56.400 -0.254 0.000 0.806 378 E CB -0.411 29.104 29.700 -0.307 0.000 0.750 378 E HN 0.193 nan 8.360 nan 0.000 0.458 379 A N 1.496 123.889 122.820 -0.713 0.000 1.877 379 A HA -0.260 4.060 4.320 0.001 0.000 0.216 379 A C 1.987 179.468 177.584 -0.172 0.000 1.186 379 A CA 1.939 53.727 52.037 -0.415 0.000 0.620 379 A CB -0.697 18.120 19.000 -0.304 0.000 0.822 379 A HN 0.225 nan 8.150 nan 0.000 0.443 380 N N -0.474 118.078 118.700 -0.247 0.000 2.188 380 N HA -0.173 4.567 4.740 0.001 0.000 0.184 380 N C 1.860 177.231 175.510 -0.231 0.000 1.018 380 N CA 1.552 54.461 53.050 -0.235 0.000 0.858 380 N CB -0.313 37.992 38.487 -0.304 0.000 0.989 380 N HN 0.492 nan 8.380 nan 0.000 0.426 381 R N 0.025 120.359 120.500 -0.275 0.000 2.105 381 R HA -0.069 4.271 4.340 0.001 0.000 0.239 381 R C 1.936 178.186 176.300 -0.083 0.000 1.135 381 R CA 1.207 57.195 56.100 -0.187 0.000 0.967 381 R CB -0.270 29.954 30.300 -0.127 0.000 0.861 381 R HN 0.307 nan 8.270 nan 0.000 0.442 382 L N 0.440 121.634 121.223 -0.049 0.000 2.093 382 L HA -0.182 4.158 4.340 0.001 0.000 0.208 382 L C 2.322 179.157 176.870 -0.058 0.000 1.085 382 L CA 0.708 55.549 54.840 0.001 0.000 0.755 382 L CB -0.332 41.812 42.059 0.141 0.000 0.904 382 L HN 0.238 nan 8.230 nan 0.000 0.435 383 I N 0.319 120.849 120.570 -0.066 0.000 2.163 383 I HA -0.290 3.880 4.170 0.001 0.000 0.243 383 I C 2.820 178.959 176.117 0.036 0.000 1.085 383 I CA 1.706 62.972 61.300 -0.056 0.000 1.347 383 I CB -1.447 36.516 38.000 -0.062 0.000 1.044 383 I HN 0.208 nan 8.210 nan 0.000 0.408 384 A N 0.606 123.432 122.820 0.009 0.000 1.972 384 A HA -0.199 4.121 4.320 0.001 0.000 0.219 384 A C 2.301 179.891 177.584 0.009 0.000 1.169 384 A CA 1.426 53.502 52.037 0.064 0.000 0.635 384 A CB -0.501 18.483 19.000 -0.027 0.000 0.810 384 A HN 0.367 nan 8.150 nan 0.000 0.446 385 K N -1.629 118.744 120.400 -0.044 0.000 2.432 385 K HA 0.147 4.467 4.320 0.001 0.000 0.196 385 K C 1.059 177.567 176.600 -0.153 0.000 1.038 385 K CA 0.510 56.753 56.287 -0.073 0.000 0.986 385 K CB -0.137 32.340 32.500 -0.038 0.000 0.782 385 K HN 0.663 nan 8.250 nan 0.000 0.485 386 G N 1.531 110.192 108.800 -0.231 0.000 2.160 386 G HA2 -0.279 3.681 3.960 0.001 0.000 0.251 386 G HA3 -0.279 3.681 3.960 0.001 0.000 0.251 386 G C 0.752 175.358 174.900 -0.489 0.000 1.008 386 G CA 0.255 45.074 45.100 -0.469 0.000 0.724 386 G HN 0.147 nan 8.290 nan 0.000 0.514 387 R N -0.683 119.625 120.500 -0.320 0.000 2.127 387 R HA 0.256 4.597 4.340 0.001 0.000 0.217 387 R C 1.143 177.175 176.300 -0.446 0.000 1.074 387 R CA 0.888 56.832 56.100 -0.260 0.000 0.991 387 R CB 0.112 30.355 30.300 -0.094 0.000 0.895 387 R HN 0.506 nan 8.270 nan 0.000 0.450 388 I N 1.258 121.501 120.570 -0.546 0.000 2.582 388 I HA 0.265 4.436 4.170 0.001 0.000 0.292 388 I C -0.378 175.393 176.117 -0.577 0.000 1.066 388 I CA -0.811 60.162 61.300 -0.546 0.000 1.053 388 I CB 1.978 39.743 38.000 -0.392 0.000 1.241 388 I HN 0.007 nan 8.210 nan 0.000 0.421 389 H N 4.873 123.904 119.070 -0.064 0.000 2.524 389 H HA 0.417 4.973 4.556 0.001 0.000 0.353 389 H C -2.396 172.939 175.328 0.012 0.000 1.136 389 H CA -1.914 54.118 56.048 -0.026 0.000 1.193 389 H CB 2.007 31.749 29.762 -0.034 0.000 1.558 389 H HN 0.234 nan 8.280 nan 0.000 0.515 390 P HA -0.031 nan 4.420 nan 0.000 0.268 390 P C 0.369 177.638 177.300 -0.051 0.000 1.208 390 P CA -0.023 63.154 63.100 0.128 0.000 0.777 390 P CB 0.618 32.351 31.700 0.054 0.000 0.875 391 T N -0.991 113.436 114.554 -0.211 0.000 3.516 391 T HA 0.338 4.689 4.350 0.001 0.000 0.245 391 T C 0.345 174.825 174.700 -0.366 0.000 1.077 391 T CA -0.592 61.149 62.100 -0.599 0.000 1.222 391 T CB -0.832 67.178 68.868 -1.429 0.000 1.045 391 T HN 0.155 nan 8.240 nan 0.000 0.585 392 L N 2.474 123.630 121.223 -0.112 0.000 2.462 392 L HA 0.218 4.558 4.340 0.001 0.000 0.272 392 L C 1.581 178.462 176.870 0.018 0.000 1.166 392 L CA -0.164 54.648 54.840 -0.047 0.000 0.880 392 L CB 0.831 42.876 42.059 -0.023 0.000 1.142 392 L HN 0.659 nan 8.230 nan 0.000 0.473 393 S N 1.562 117.267 115.700 0.009 0.000 2.505 393 S HA 0.149 4.620 4.470 0.001 0.000 0.216 393 S C 0.231 174.765 174.600 -0.111 0.000 1.018 393 S CA -0.307 57.915 58.200 0.036 0.000 0.911 393 S CB 0.480 63.754 63.200 0.124 0.000 0.818 393 S HN 0.564 nan 8.310 nan 0.000 0.497 394 K N 0.472 120.757 120.400 -0.193 0.000 2.569 394 K HA 0.583 4.903 4.320 0.001 0.000 0.259 394 K C -2.271 174.179 176.600 -0.249 0.000 0.932 394 K CA -0.338 55.744 56.287 -0.341 0.000 0.833 394 K CB 2.035 34.097 32.500 -0.729 0.000 1.340 394 K HN 0.016 nan 8.250 nan 0.000 0.429 395 V N 4.685 124.428 119.914 -0.283 0.000 2.638 395 V HA 0.542 4.662 4.120 0.001 0.000 0.306 395 V C -1.185 174.749 176.094 -0.266 0.000 1.052 395 V CA -0.712 61.487 62.300 -0.169 0.000 0.885 395 V CB 1.403 33.178 31.823 -0.080 0.000 0.999 395 V HN 0.721 nan 8.190 nan 0.000 0.424 396 Y N 1.470 121.760 120.300 -0.017 0.000 2.549 396 Y HA 0.587 5.137 4.550 0.001 0.000 0.339 396 Y C 0.953 176.855 175.900 0.004 0.000 1.053 396 Y CA -0.502 57.596 58.100 -0.004 0.000 1.105 396 Y CB 2.227 40.688 38.460 0.002 0.000 1.258 396 Y HN 0.736 nan 8.280 nan 0.000 0.478 397 S N 1.015 116.836 115.700 0.202 0.000 2.632 397 S HA 0.115 4.585 4.470 0.001 0.000 0.267 397 S C 0.808 175.466 174.600 0.098 0.000 1.276 397 S CA -0.679 57.589 58.200 0.113 0.000 0.998 397 S CB 0.929 64.179 63.200 0.083 0.000 0.953 397 S HN 0.745 nan 8.310 nan 0.000 0.547 398 L N 1.156 122.417 121.223 0.063 0.000 2.042 398 L HA -0.082 4.258 4.340 0.001 0.000 0.210 398 L C 2.491 179.380 176.870 0.033 0.000 1.076 398 L CA 1.956 56.824 54.840 0.047 0.000 0.749 398 L CB -1.115 40.970 42.059 0.043 0.000 0.893 398 L HN 0.902 nan 8.230 nan 0.000 0.432 399 E N -0.798 119.421 120.200 0.033 0.000 2.219 399 E HA -0.215 4.135 4.350 0.001 0.000 0.198 399 E C 0.671 177.270 176.600 -0.001 0.000 0.998 399 E CA 1.245 57.655 56.400 0.018 0.000 0.818 399 E CB -0.132 29.582 29.700 0.023 0.000 0.741 399 E HN 0.595 nan 8.360 nan 0.000 0.477 400 D N -0.373 120.032 120.400 0.009 0.000 2.427 400 D HA 0.049 4.689 4.640 0.001 0.000 0.224 400 D C 0.884 177.073 176.300 -0.186 0.000 1.157 400 D CA 0.166 54.131 54.000 -0.058 0.000 0.828 400 D CB 0.508 41.340 40.800 0.054 0.000 0.974 400 D HN 0.000 nan 8.370 nan 0.000 0.498 401 T N -0.200 114.293 114.554 -0.101 0.000 2.788 401 T HA -0.118 4.232 4.350 0.001 0.000 0.268 401 T C 2.073 176.681 174.700 -0.154 0.000 1.044 401 T CA 1.375 63.407 62.100 -0.113 0.000 1.139 401 T CB -0.183 68.657 68.868 -0.047 0.000 0.867 401 T HN 0.312 nan 8.240 nan 0.000 0.454 402 G N 1.034 109.755 108.800 -0.132 0.000 2.476 402 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 402 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 402 G C 1.562 176.377 174.900 -0.141 0.000 1.164 402 G CA 1.275 46.305 45.100 -0.116 0.000 0.768 402 G HN 0.405 nan 8.290 nan 0.000 0.560 403 Q N 0.769 120.408 119.800 -0.268 0.000 2.050 403 Q HA 0.132 4.472 4.340 0.001 0.000 0.202 403 Q C 2.748 178.492 176.000 -0.428 0.000 0.980 403 Q CA 1.928 57.511 55.803 -0.366 0.000 0.840 403 Q CB -0.831 27.609 28.738 -0.497 0.000 0.898 403 Q HN 0.378 nan 8.270 nan 0.000 0.424 404 A N 0.290 122.679 122.820 -0.717 0.000 1.908 404 A HA -0.138 4.183 4.320 0.001 0.000 0.218 404 A C 2.275 179.829 177.584 -0.049 0.000 1.181 404 A CA 2.177 54.003 52.037 -0.351 0.000 0.627 404 A CB -1.175 17.722 19.000 -0.172 0.000 0.818 404 A HN 0.509 nan 8.150 nan 0.000 0.445 405 A N -1.784 120.998 122.820 -0.064 0.000 1.898 405 A HA -0.079 4.241 4.320 0.001 0.000 0.216 405 A C 2.135 179.751 177.584 0.053 0.000 1.181 405 A CA 1.548 53.572 52.037 -0.023 0.000 0.620 405 A CB -0.788 18.175 19.000 -0.062 0.000 0.819 405 A HN 0.733 nan 8.150 nan 0.000 0.442 406 Y N 0.999 121.269 120.300 -0.049 0.000 2.145 406 Y HA -0.247 4.303 4.550 0.001 0.000 0.286 406 Y C 1.823 177.762 175.900 0.065 0.000 1.145 406 Y CA 2.123 60.233 58.100 0.018 0.000 1.148 406 Y CB -0.159 38.290 38.460 -0.018 0.000 0.981 406 Y HN 0.342 nan 8.280 nan 0.000 0.507 407 D N -0.738 119.851 120.400 0.314 0.000 2.178 407 D HA -0.162 4.479 4.640 0.001 0.000 0.201 407 D C 2.175 178.555 176.300 0.135 0.000 0.980 407 D CA 1.385 55.547 54.000 0.270 0.000 0.842 407 D CB -0.113 40.959 40.800 0.453 0.000 0.948 407 D HN 0.311 nan 8.370 nan 0.000 0.472 408 V N -0.373 119.608 119.914 0.112 0.000 2.599 408 V HA -0.133 3.987 4.120 0.001 0.000 0.245 408 V C 2.099 178.256 176.094 0.105 0.000 1.046 408 V CA 0.945 63.282 62.300 0.062 0.000 1.065 408 V CB -0.312 31.484 31.823 -0.046 0.000 0.703 408 V HN 0.204 nan 8.190 nan 0.000 0.464 409 H N 1.430 120.475 119.070 -0.042 0.000 2.353 409 H HA -0.110 4.446 4.556 0.000 0.000 0.298 409 H C 1.969 177.230 175.328 -0.112 0.000 1.103 409 H CA 1.679 57.680 56.048 -0.079 0.000 1.293 409 H CB 0.122 29.772 29.762 -0.187 0.000 1.372 409 H HN 0.122 nan 8.280 nan 0.000 0.501 410 R N 0.731 121.072 120.500 -0.266 0.000 2.356 410 R HA 0.072 4.413 4.340 0.001 0.000 0.234 410 R C -0.042 176.171 176.300 -0.145 0.000 0.929 410 R CA 0.189 56.100 56.100 -0.315 0.000 1.084 410 R CB -0.602 29.458 30.300 -0.400 0.000 1.105 410 R HN 0.436 nan 8.270 nan 0.000 0.515 411 N N 1.196 119.867 118.700 -0.048 0.000 2.714 411 N HA -0.190 4.550 4.740 0.001 0.000 0.252 411 N C 0.501 175.997 175.510 -0.024 0.000 1.014 411 N CA 0.376 53.440 53.050 0.023 0.000 0.735 411 N CB -0.733 37.784 38.487 0.049 0.000 0.924 411 N HN 0.121 nan 8.380 nan 0.000 0.540 412 L N -0.154 121.010 121.223 -0.100 0.000 2.179 412 L HA 0.006 4.347 4.340 0.001 0.000 0.208 412 L C 1.224 177.878 176.870 -0.361 0.000 1.096 412 L CA 1.563 56.242 54.840 -0.268 0.000 0.779 412 L CB -0.260 41.561 42.059 -0.395 0.000 0.922 412 L HN 0.409 nan 8.230 nan 0.000 0.443 413 H N -1.276 117.850 119.070 0.092 0.000 2.710 413 H HA 0.485 5.041 4.556 0.000 0.000 0.361 413 H C -0.268 175.127 175.328 0.111 0.000 1.175 413 H CA -0.919 55.187 56.048 0.096 0.000 1.206 413 H CB 1.275 31.095 29.762 0.096 0.000 1.750 413 H HN -0.075 nan 8.280 nan 0.000 0.553 414 Q N 0.114 120.081 119.800 0.279 0.000 2.212 414 Q HA 0.386 4.726 4.340 0.001 0.000 0.238 414 Q C 1.117 177.305 176.000 0.313 0.000 0.955 414 Q CA 0.024 56.002 55.803 0.291 0.000 0.906 414 Q CB 1.611 30.528 28.738 0.298 0.000 1.215 414 Q HN 1.002 nan 8.270 nan 0.000 0.478 415 G N 1.700 110.623 108.800 0.204 0.000 2.550 415 G HA2 -0.232 3.729 3.960 0.001 0.000 0.277 415 G HA3 -0.232 3.729 3.960 0.001 0.000 0.277 415 G C -0.593 174.244 174.900 -0.105 0.000 1.190 415 G CA -0.155 44.819 45.100 -0.210 0.000 0.971 415 G HN 0.441 nan 8.290 nan 0.000 0.559 416 K N -0.060 120.259 120.400 -0.135 0.000 2.156 416 K HA 0.657 4.977 4.320 0.001 0.000 0.254 416 K C -0.327 176.253 176.600 -0.032 0.000 0.950 416 K CA -0.648 55.609 56.287 -0.051 0.000 0.849 416 K CB 2.080 34.570 32.500 -0.017 0.000 1.100 416 K HN 0.502 nan 8.250 nan 0.000 0.434 417 V N 1.729 121.633 119.914 -0.017 0.000 2.347 417 V HA 0.391 4.511 4.120 0.001 0.000 0.280 417 V C 0.591 176.698 176.094 0.021 0.000 1.021 417 V CA -0.768 61.533 62.300 0.001 0.000 0.847 417 V CB 1.306 33.172 31.823 0.072 0.000 0.990 417 V HN 0.859 nan 8.190 nan 0.000 0.444 418 G N 3.470 112.280 108.800 0.017 0.000 2.437 418 G HA2 0.641 4.601 3.960 0.001 0.000 0.319 418 G HA3 0.641 4.601 3.960 0.001 0.000 0.319 418 G C -1.114 173.832 174.900 0.077 0.000 1.158 418 G CA -0.503 44.619 45.100 0.036 0.000 0.899 418 G HN 0.547 nan 8.290 nan 0.000 0.502 419 V N 1.670 121.629 119.914 0.075 0.000 2.525 419 V HA 0.317 4.437 4.120 0.001 0.000 0.299 419 V C 0.008 176.145 176.094 0.072 0.000 1.034 419 V CA -0.629 61.725 62.300 0.091 0.000 0.863 419 V CB 1.556 33.424 31.823 0.075 0.000 0.999 419 V HN 0.612 nan 8.190 nan 0.000 0.423 420 L N 3.726 124.992 121.223 0.071 0.000 2.367 420 L HA 0.294 4.634 4.340 0.001 0.000 0.275 420 L C 0.585 177.477 176.870 0.037 0.000 1.129 420 L CA -0.042 54.830 54.840 0.053 0.000 0.839 420 L CB 0.734 42.823 42.059 0.049 0.000 1.133 420 L HN 0.801 nan 8.230 nan 0.000 0.453 421 C N 2.175 121.482 119.300 0.012 0.000 4.154 421 C HA 0.119 4.579 4.460 0.001 0.000 0.218 421 C C 2.206 177.182 174.990 -0.023 0.000 2.068 421 C CA -0.333 58.688 59.018 0.004 0.000 1.321 421 C CB -0.303 27.439 27.740 0.003 0.000 1.644 421 C HN 0.818 nan 8.230 nan 0.000 0.686 422 L N 1.410 122.587 121.223 -0.076 0.000 2.156 422 L HA 0.104 4.444 4.340 0.001 0.000 0.208 422 L C 1.452 178.258 176.870 -0.106 0.000 1.095 422 L CA 0.449 55.230 54.840 -0.098 0.000 0.770 422 L CB -0.553 41.415 42.059 -0.152 0.000 0.914 422 L HN 0.416 nan 8.230 nan 0.000 0.439 423 A N 0.949 123.685 122.820 -0.138 0.000 2.548 423 A HA 0.089 4.409 4.320 0.001 0.000 0.247 423 A C -1.447 176.128 177.584 -0.014 0.000 1.067 423 A CA -0.760 51.221 52.037 -0.093 0.000 0.757 423 A CB -0.257 18.713 19.000 -0.049 0.000 0.996 423 A HN 0.103 nan 8.150 nan 0.000 0.504 424 P HA 0.034 nan 4.420 nan 0.000 0.245 424 P C -0.061 177.256 177.300 0.029 0.000 1.206 424 P CA 0.839 63.949 63.100 0.015 0.000 0.781 424 P CB 0.083 31.791 31.700 0.015 0.000 0.994 425 E N -1.830 118.397 120.200 0.045 0.000 2.429 425 E HA 0.332 4.683 4.350 0.001 0.000 0.280 425 E C -1.192 175.448 176.600 0.067 0.000 1.068 425 E CA -1.015 55.413 56.400 0.046 0.000 0.837 425 E CB 0.558 30.282 29.700 0.040 0.000 1.357 425 E HN -0.172 nan 8.360 nan 0.000 0.455 426 E N -0.427 119.802 120.200 0.049 0.000 2.408 426 E HA 0.351 4.701 4.350 0.001 0.000 0.259 426 E C 0.612 177.246 176.600 0.055 0.000 1.110 426 E CA 0.842 57.272 56.400 0.050 0.000 0.929 426 E CB 0.602 30.313 29.700 0.018 0.000 0.971 426 E HN 0.853 nan 8.360 nan 0.000 0.438 427 G N 1.192 110.022 108.800 0.049 0.000 2.162 427 G HA2 -0.283 3.677 3.960 0.001 0.000 0.260 427 G HA3 -0.283 3.677 3.960 0.001 0.000 0.260 427 G C 0.077 174.990 174.900 0.022 0.000 0.976 427 G CA 0.154 45.266 45.100 0.019 0.000 0.655 427 G HN 0.291 nan 8.290 nan 0.000 0.533 428 L N -0.670 120.609 121.223 0.094 0.000 2.421 428 L HA 0.631 4.971 4.340 0.001 0.000 0.263 428 L C 1.727 178.550 176.870 -0.079 0.000 1.122 428 L CA 0.482 55.397 54.840 0.125 0.000 0.804 428 L CB 1.314 43.551 42.059 0.296 0.000 1.150 428 L HN 0.967 nan 8.230 nan 0.000 0.457 429 G N 1.009 109.730 108.800 -0.131 0.000 2.141 429 G HA2 -0.217 3.744 3.960 0.001 0.000 0.242 429 G HA3 -0.217 3.744 3.960 0.001 0.000 0.242 429 G C -0.099 174.477 174.900 -0.540 0.000 0.982 429 G CA 0.012 44.771 45.100 -0.568 0.000 0.662 429 G HN 0.677 nan 8.290 nan 0.000 0.527 430 V N -1.206 118.537 119.914 -0.285 0.000 2.546 430 V HA 0.765 4.886 4.120 0.001 0.000 0.284 430 V C 1.136 177.155 176.094 -0.125 0.000 1.050 430 V CA 0.082 62.258 62.300 -0.206 0.000 0.981 430 V CB 1.309 33.056 31.823 -0.128 0.000 0.990 430 V HN 0.282 nan 8.190 nan 0.000 0.474 431 R N 2.137 122.575 120.500 -0.102 0.000 2.287 431 R HA 0.242 4.583 4.340 0.001 0.000 0.197 431 R C -0.067 176.222 176.300 -0.017 0.000 0.900 431 R CA 0.194 56.262 56.100 -0.053 0.000 1.052 431 R CB 0.401 30.669 30.300 -0.052 0.000 1.117 431 R HN 0.845 nan 8.270 nan 0.000 0.568 432 D N 0.881 121.282 120.400 0.001 0.000 2.479 432 D HA 0.146 4.786 4.640 0.001 0.000 0.247 432 D C 0.500 176.822 176.300 0.036 0.000 1.119 432 D CA -0.184 53.832 54.000 0.026 0.000 0.922 432 D CB 0.665 41.494 40.800 0.049 0.000 1.014 432 D HN -0.051 nan 8.370 nan 0.000 0.510 433 R N 1.456 121.965 120.500 0.014 0.000 2.148 433 R HA -0.016 4.325 4.340 0.001 0.000 0.223 433 R C 1.774 178.080 176.300 0.010 0.000 1.088 433 R CA 0.521 56.628 56.100 0.012 0.000 0.985 433 R CB 0.384 30.684 30.300 -0.000 0.000 0.880 433 R HN 0.441 nan 8.270 nan 0.000 0.451 434 E N 1.608 121.810 120.200 0.003 0.000 2.047 434 E HA -0.210 4.140 4.350 0.001 0.000 0.191 434 E C 1.836 178.422 176.600 -0.023 0.000 0.987 434 E CA 1.104 57.496 56.400 -0.013 0.000 0.799 434 E CB 0.145 29.835 29.700 -0.017 0.000 0.752 434 E HN 0.140 nan 8.360 nan 0.000 0.449 435 K N 0.753 121.149 120.400 -0.006 0.000 2.103 435 K HA -0.215 4.106 4.320 0.001 0.000 0.207 435 K C 2.395 179.026 176.600 0.052 0.000 1.048 435 K CA 1.361 57.641 56.287 -0.013 0.000 0.930 435 K CB -0.126 32.358 32.500 -0.028 0.000 0.716 435 K HN -0.022 nan 8.250 nan 0.000 0.444 436 R N 0.196 120.765 120.500 0.114 0.000 2.083 436 R HA -0.155 4.185 4.340 0.001 0.000 0.237 436 R C 2.102 178.436 176.300 0.056 0.000 1.137 436 R CA 1.647 57.834 56.100 0.144 0.000 0.951 436 R CB -0.375 29.980 30.300 0.093 0.000 0.851 436 R HN 0.249 nan 8.270 nan 0.000 0.434 437 A N 0.544 123.365 122.820 0.002 0.000 1.972 437 A HA -0.230 4.090 4.320 0.001 0.000 0.219 437 A C 2.078 179.613 177.584 -0.081 0.000 1.169 437 A CA 1.504 53.523 52.037 -0.031 0.000 0.635 437 A CB -0.600 18.381 19.000 -0.032 0.000 0.810 437 A HN 0.619 nan 8.150 nan 0.000 0.446 438 Q N -1.379 118.333 119.800 -0.147 0.000 2.181 438 Q HA -0.220 4.120 4.340 0.001 0.000 0.205 438 Q C 0.993 176.729 176.000 -0.440 0.000 0.980 438 Q CA 1.704 57.306 55.803 -0.334 0.000 0.862 438 Q CB -0.064 28.381 28.738 -0.490 0.000 0.905 438 Q HN 0.821 nan 8.270 nan 0.000 0.429 439 H N -1.441 117.609 119.070 -0.034 0.000 3.058 439 H HA 0.047 4.604 4.556 0.001 0.000 0.266 439 H C 1.380 176.625 175.328 -0.139 0.000 1.135 439 H CA -0.137 55.854 56.048 -0.095 0.000 1.174 439 H CB 0.704 30.439 29.762 -0.044 0.000 1.581 439 H HN 0.192 nan 8.280 nan 0.000 0.553 440 L N 1.637 122.865 121.223 0.008 0.000 2.013 440 L HA -0.181 4.159 4.340 0.001 0.000 0.212 440 L C 1.478 178.326 176.870 -0.037 0.000 1.073 440 L CA 1.873 56.708 54.840 -0.009 0.000 0.753 440 L CB -0.345 41.708 42.059 -0.010 0.000 0.890 440 L HN 0.030 nan 8.230 nan 0.000 0.432 441 D N -0.484 119.889 120.400 -0.044 0.000 2.104 441 D HA -0.176 4.464 4.640 0.001 0.000 0.194 441 D C 2.198 178.460 176.300 -0.062 0.000 0.994 441 D CA 1.628 55.602 54.000 -0.044 0.000 0.830 441 D CB -0.283 40.494 40.800 -0.038 0.000 0.959 441 D HN 0.495 nan 8.370 nan 0.000 0.452 442 A N 0.303 123.050 122.820 -0.122 0.000 1.898 442 A HA -0.117 4.203 4.320 0.001 0.000 0.216 442 A C 2.338 179.805 177.584 -0.194 0.000 1.181 442 A CA 0.889 52.802 52.037 -0.206 0.000 0.620 442 A CB -0.744 17.978 19.000 -0.463 0.000 0.819 442 A HN 0.208 nan 8.150 nan 0.000 0.442 443 I N 0.221 120.661 120.570 -0.216 0.000 2.264 443 I HA -0.235 3.936 4.170 0.001 0.000 0.248 443 I C 1.127 177.249 176.117 0.008 0.000 1.111 443 I CA 1.099 62.358 61.300 -0.068 0.000 1.382 443 I CB -0.237 37.747 38.000 -0.027 0.000 1.060 443 I HN 0.259 nan 8.210 nan 0.000 0.418 444 N N 0.531 119.233 118.700 0.003 0.000 2.268 444 N HA 0.074 4.814 4.740 0.001 0.000 0.204 444 N C 1.353 176.896 175.510 0.054 0.000 1.124 444 N CA 0.111 53.178 53.050 0.029 0.000 0.838 444 N CB 0.098 38.587 38.487 0.004 0.000 0.994 444 N HN 0.301 nan 8.380 nan 0.000 0.489 445 R N -0.513 120.038 120.500 0.085 0.000 2.159 445 R HA -0.050 4.291 4.340 0.001 0.000 0.237 445 R C 0.650 176.934 176.300 -0.026 0.000 1.131 445 R CA 1.139 57.260 56.100 0.035 0.000 0.982 445 R CB -0.123 30.200 30.300 0.039 0.000 0.868 445 R HN 0.158 nan 8.270 nan 0.000 0.453 446 F N 0.181 120.106 119.950 -0.042 0.000 2.749 446 F HA 0.127 4.654 4.527 0.001 0.000 0.300 446 F C 1.269 177.052 175.800 -0.027 0.000 1.103 446 F CA -0.066 57.914 58.000 -0.033 0.000 1.342 446 F CB 0.091 39.066 39.000 -0.042 0.000 1.098 446 F HN -0.255 nan 8.300 nan 0.000 0.586 447 R N 0.000 120.566 120.500 0.109 0.000 2.786 447 R HA 0.000 4.340 4.340 0.001 0.000 0.208 447 R CA 0.000 56.126 56.100 0.044 0.000 0.921 447 R CB 0.000 30.312 30.300 0.020 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535