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 1q3s_1_D DATA FIRST_RESID 10 DATA SEQUENCE VILPEGTQRY VGRDAQRLNI LAARIIAETV RTTLGPKGMD KMLVDSLGDI DATA SEQUENCE VVTNDCATIL DKIDLQHPAA KMMVEVAKTQ DKEAGDGTTT AVVIAGELLR DATA SEQUENCE KAEELLDQNI HPSIIIKGYA LAAEKAQEIL DEIAIRVDPD DEETLLKIAA DATA SEQUENCE TSITGKNAES HKELLAKLAV EAVKQVAEKK DGKYVVDLDN IKFEKKAGEG DATA SEQUENCE VEESELVRGV VIDKEVVHPR MPKRVENAKI ALINEALEVK KTETDAKINI DATA SEQUENCE TSPDQLMSFL EQEEKMLKDM VDHIAQTGAN VVFVQKGIDD LAQHYLAKYG DATA SEQUENCE IMAVRRVKKS DMEKLAKATG AKIVTNVKDL TPEDLGYAEV VEERKLAGEN DATA SEQUENCE MIFVEGCKNP KAVTILIRGG TEHVIDEVER ALEDAVKVVK DVMEDGAVLP DATA SEQUENCE AGGAPEIELA IRLDEYAKQV GGKEALAIEN FADALKIIPK TLAENAGLDT DATA SEQUENCE VEMLVKVISE HKNRGLGIGI DVFEGKPADM LEKGIIEPLR VKKQAIKSAS DATA SEQUENCE EAAIMILRID DVIAAKA 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.091 176.094 -0.005 0.000 1.182 10 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 10 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 11 I N 0.424 120.990 120.570 -0.006 0.000 3.883 11 I HA 0.560 4.730 4.170 -0.001 0.000 0.305 11 I C -0.171 175.942 176.117 -0.007 0.000 1.247 11 I CA 0.784 62.080 61.300 -0.007 0.000 1.350 11 I CB 1.271 39.266 38.000 -0.008 0.000 1.194 11 I HN 0.533 nan 8.210 nan 0.000 0.441 12 L N 2.179 123.397 121.223 -0.008 0.000 2.751 12 L HA 0.400 4.740 4.340 -0.001 0.000 0.261 12 L C -2.568 174.298 176.870 -0.008 0.000 0.927 12 L CA -1.131 53.705 54.840 -0.008 0.000 0.968 12 L CB 1.701 43.753 42.059 -0.011 0.000 1.432 12 L HN -0.108 nan 8.230 nan 0.000 0.439 13 P HA -0.062 nan 4.420 nan 0.000 0.260 13 P C -1.030 176.266 177.300 -0.006 0.000 1.147 13 P CA 0.274 63.372 63.100 -0.004 0.000 0.758 13 P CB 0.267 31.966 31.700 -0.001 0.000 0.744 14 E N 2.411 122.608 120.200 -0.005 0.000 2.408 14 E HA 0.369 4.719 4.350 -0.001 0.000 0.259 14 E C 1.135 177.733 176.600 -0.003 0.000 1.110 14 E CA -0.108 56.288 56.400 -0.007 0.000 0.929 14 E CB -0.320 29.377 29.700 -0.006 0.000 0.971 14 E HN 0.675 nan 8.360 nan 0.000 0.438 15 G N 1.242 110.041 108.800 -0.002 0.000 2.147 15 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.244 15 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.244 15 G C -0.032 174.873 174.900 0.009 0.000 1.005 15 G CA 0.318 45.421 45.100 0.005 0.000 0.713 15 G HN 0.690 nan 8.290 nan 0.000 0.515 16 T N 1.293 115.848 114.554 0.000 0.000 3.053 16 T HA 0.500 4.850 4.350 -0.001 0.000 0.363 16 T C 0.244 174.937 174.700 -0.011 0.000 1.239 16 T CA -0.389 61.713 62.100 0.003 0.000 1.071 16 T CB 0.967 69.834 68.868 -0.002 0.000 1.089 16 T HN 0.391 nan 8.240 nan 0.000 0.527 17 Q N 2.164 121.970 119.800 0.011 0.000 2.373 17 Q HA 0.515 4.854 4.340 -0.001 0.000 0.255 17 Q C 0.217 176.181 176.000 -0.059 0.000 0.980 17 Q CA 0.020 55.800 55.803 -0.038 0.000 0.882 17 Q CB 0.920 29.724 28.738 0.110 0.000 1.249 17 Q HN 0.439 nan 8.270 nan 0.000 0.438 18 R N 1.149 121.466 120.500 -0.305 0.000 2.626 18 R HA 0.518 4.858 4.340 -0.001 0.000 0.274 18 R C -1.657 174.327 176.300 -0.526 0.000 1.031 18 R CA -0.534 55.444 56.100 -0.205 0.000 0.898 18 R CB 1.105 31.340 30.300 -0.108 0.000 1.222 18 R HN 0.655 nan 8.270 nan 0.000 0.455 19 Y N 1.320 121.627 120.300 0.011 0.000 2.545 19 Y HA 0.624 5.174 4.550 -0.001 0.000 0.348 19 Y C -0.476 175.428 175.900 0.008 0.000 1.002 19 Y CA -0.806 57.302 58.100 0.013 0.000 1.039 19 Y CB 2.431 40.906 38.460 0.025 0.000 1.271 19 Y HN 0.175 nan 8.280 nan 0.000 0.467 20 V N 0.522 120.515 119.914 0.132 0.000 3.078 20 V HA 0.753 4.873 4.120 -0.001 0.000 0.311 20 V C 0.648 176.778 176.094 0.060 0.000 1.138 20 V CA -0.504 61.840 62.300 0.074 0.000 1.007 20 V CB 1.307 33.148 31.823 0.030 0.000 1.045 20 V HN 1.071 nan 8.190 nan 0.000 0.432 21 G N 2.318 111.138 108.800 0.032 0.000 2.693 21 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.354 21 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.354 21 G C 1.278 176.185 174.900 0.011 0.000 1.207 21 G CA 1.712 46.816 45.100 0.007 0.000 0.958 21 G HN 0.989 nan 8.290 nan 0.000 0.560 22 R N 0.420 120.923 120.500 0.006 0.000 2.154 22 R HA -0.195 4.145 4.340 -0.001 0.000 0.236 22 R C 2.310 178.627 176.300 0.028 0.000 1.121 22 R CA 2.920 59.024 56.100 0.007 0.000 0.915 22 R CB -0.929 29.376 30.300 0.007 0.000 0.856 22 R HN 0.610 nan 8.270 nan 0.000 0.431 23 D N -0.084 120.353 120.400 0.061 0.000 2.177 23 D HA -0.240 4.400 4.640 -0.001 0.000 0.189 23 D C 1.805 178.165 176.300 0.099 0.000 1.002 23 D CA 2.227 56.295 54.000 0.113 0.000 0.845 23 D CB -0.577 40.344 40.800 0.202 0.000 0.960 23 D HN 0.493 nan 8.370 nan 0.000 0.447 24 A N 0.595 123.494 122.820 0.132 0.000 1.852 24 A HA -0.340 3.979 4.320 -0.001 0.000 0.217 24 A C 2.116 179.714 177.584 0.024 0.000 1.215 24 A CA 2.572 54.665 52.037 0.093 0.000 0.641 24 A CB -1.082 17.979 19.000 0.101 0.000 0.838 24 A HN 0.351 nan 8.150 nan 0.000 0.450 25 Q N -1.382 118.430 119.800 0.021 0.000 2.112 25 Q HA -0.270 4.069 4.340 -0.001 0.000 0.206 25 Q C 2.329 178.325 176.000 -0.007 0.000 0.987 25 Q CA 1.865 57.671 55.803 0.005 0.000 0.858 25 Q CB -0.256 28.480 28.738 -0.004 0.000 0.905 25 Q HN 0.647 nan 8.270 nan 0.000 0.420 26 R N 1.093 121.587 120.500 -0.010 0.000 2.080 26 R HA -0.135 4.205 4.340 -0.001 0.000 0.236 26 R C 2.072 178.342 176.300 -0.050 0.000 1.137 26 R CA 1.417 57.503 56.100 -0.022 0.000 0.943 26 R CB -0.405 29.889 30.300 -0.011 0.000 0.846 26 R HN 0.221 nan 8.270 nan 0.000 0.431 27 L N 0.018 121.195 121.223 -0.077 0.000 2.027 27 L HA -0.118 4.221 4.340 -0.001 0.000 0.206 27 L C 2.137 178.934 176.870 -0.123 0.000 1.074 27 L CA 1.921 56.670 54.840 -0.152 0.000 0.745 27 L CB -0.784 41.117 42.059 -0.265 0.000 0.898 27 L HN 0.393 nan 8.230 nan 0.000 0.433 28 N N 0.524 119.211 118.700 -0.021 0.000 2.069 28 N HA -0.192 4.548 4.740 -0.001 0.000 0.191 28 N C 1.941 177.455 175.510 0.006 0.000 1.031 28 N CA 1.183 54.269 53.050 0.059 0.000 0.852 28 N CB -0.107 38.412 38.487 0.053 0.000 1.018 28 N HN 0.254 nan 8.380 nan 0.000 0.423 29 I N 0.604 121.167 120.570 -0.012 0.000 2.454 29 I HA -0.215 3.954 4.170 -0.001 0.000 0.254 29 I C 2.182 178.275 176.117 -0.040 0.000 1.156 29 I CA 0.554 61.846 61.300 -0.014 0.000 1.433 29 I CB -0.090 37.905 38.000 -0.009 0.000 1.082 29 I HN 0.206 nan 8.210 nan 0.000 0.432 30 L N 1.212 122.390 121.223 -0.074 0.000 2.007 30 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 30 L C 2.642 179.439 176.870 -0.121 0.000 1.073 30 L CA 2.125 56.907 54.840 -0.096 0.000 0.744 30 L CB -0.787 41.199 42.059 -0.122 0.000 0.898 30 L HN 0.147 nan 8.230 nan 0.000 0.435 31 A N -0.360 122.341 122.820 -0.199 0.000 1.940 31 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 31 A C 2.428 179.973 177.584 -0.065 0.000 1.176 31 A CA 2.071 53.979 52.037 -0.214 0.000 0.631 31 A CB -1.253 17.482 19.000 -0.442 0.000 0.814 31 A HN 0.612 nan 8.150 nan 0.000 0.446 32 A N -0.136 122.668 122.820 -0.027 0.000 1.858 32 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 32 A C 2.250 179.821 177.584 -0.020 0.000 1.190 32 A CA 1.614 53.648 52.037 -0.003 0.000 0.617 32 A CB -0.518 18.486 19.000 0.007 0.000 0.827 32 A HN 0.558 nan 8.150 nan 0.000 0.443 33 R N -0.609 119.872 120.500 -0.030 0.000 2.096 33 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 33 R C 2.030 178.308 176.300 -0.036 0.000 1.127 33 R CA 1.487 57.568 56.100 -0.032 0.000 0.968 33 R CB -0.548 29.732 30.300 -0.033 0.000 0.861 33 R HN 0.583 nan 8.270 nan 0.000 0.440 34 I N 0.600 121.143 120.570 -0.046 0.000 2.127 34 I HA -0.316 3.854 4.170 -0.001 0.000 0.241 34 I C 2.285 178.382 176.117 -0.033 0.000 1.075 34 I CA 1.116 62.389 61.300 -0.045 0.000 1.334 34 I CB -0.267 37.697 38.000 -0.061 0.000 1.040 34 I HN 0.132 nan 8.210 nan 0.000 0.405 35 I N 0.994 121.548 120.570 -0.028 0.000 2.163 35 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 35 I C 2.823 178.928 176.117 -0.020 0.000 1.085 35 I CA 1.885 63.174 61.300 -0.018 0.000 1.347 35 I CB -1.355 36.640 38.000 -0.007 0.000 1.044 35 I HN 0.211 nan 8.210 nan 0.000 0.408 36 A N 0.294 123.100 122.820 -0.023 0.000 1.883 36 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 36 A C 2.202 179.768 177.584 -0.028 0.000 1.186 36 A CA 1.763 53.783 52.037 -0.027 0.000 0.624 36 A CB -0.702 18.279 19.000 -0.031 0.000 0.822 36 A HN 0.510 nan 8.150 nan 0.000 0.444 37 E N -0.884 119.299 120.200 -0.029 0.000 2.204 37 E HA -0.112 4.238 4.350 -0.001 0.000 0.195 37 E C 1.951 178.536 176.600 -0.025 0.000 0.990 37 E CA 1.369 57.752 56.400 -0.028 0.000 0.821 37 E CB -0.281 29.402 29.700 -0.029 0.000 0.750 37 E HN 0.625 nan 8.360 nan 0.000 0.477 38 T N 0.597 115.137 114.554 -0.023 0.000 2.788 38 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 38 T C 2.116 176.804 174.700 -0.019 0.000 1.044 38 T CA 1.519 63.606 62.100 -0.020 0.000 1.139 38 T CB -0.073 68.785 68.868 -0.017 0.000 0.867 38 T HN 0.211 nan 8.240 nan 0.000 0.454 39 V N 1.305 121.207 119.914 -0.021 0.000 3.354 39 V HA 0.155 4.275 4.120 -0.001 0.000 0.258 39 V C 2.227 178.306 176.094 -0.024 0.000 1.159 39 V CA 0.711 62.999 62.300 -0.020 0.000 1.125 39 V CB -0.743 31.068 31.823 -0.019 0.000 0.774 39 V HN 0.421 nan 8.190 nan 0.000 0.464 40 R N 2.617 123.101 120.500 -0.027 0.000 2.303 40 R HA -0.110 4.230 4.340 -0.001 0.000 0.225 40 R C 1.857 178.138 176.300 -0.031 0.000 1.114 40 R CA 1.812 57.893 56.100 -0.031 0.000 1.007 40 R CB -1.592 28.688 30.300 -0.034 0.000 0.861 40 R HN 0.646 nan 8.270 nan 0.000 0.471 41 T N -2.783 111.754 114.554 -0.028 0.000 3.160 41 T HA -0.037 4.312 4.350 -0.001 0.000 0.257 41 T C 1.533 176.216 174.700 -0.029 0.000 1.147 41 T CA 0.801 62.883 62.100 -0.029 0.000 1.064 41 T CB 0.010 68.863 68.868 -0.025 0.000 0.949 41 T HN 0.451 nan 8.240 nan 0.000 0.526 42 T N -0.927 113.611 114.554 -0.027 0.000 3.054 42 T HA 0.397 4.746 4.350 -0.001 0.000 0.255 42 T C 0.322 175.005 174.700 -0.029 0.000 1.035 42 T CA -0.670 61.415 62.100 -0.025 0.000 0.941 42 T CB -0.334 68.523 68.868 -0.019 0.000 1.026 42 T HN 0.291 nan 8.240 nan 0.000 0.533 43 L N 2.673 123.876 121.223 -0.034 0.000 2.416 43 L HA 0.558 4.898 4.340 -0.001 0.000 0.272 43 L C 0.895 177.737 176.870 -0.046 0.000 1.161 43 L CA 1.731 56.550 54.840 -0.036 0.000 0.845 43 L CB -0.262 41.774 42.059 -0.038 0.000 1.119 43 L HN 0.677 nan 8.230 nan 0.000 0.464 44 G N 3.957 112.732 108.800 -0.042 0.000 2.828 44 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.463 44 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.463 44 G C -2.174 172.688 174.900 -0.062 0.000 1.394 44 G CA -0.339 44.728 45.100 -0.056 0.000 0.862 44 G HN 0.536 nan 8.290 nan 0.000 0.540 45 P HA 0.048 nan 4.420 nan 0.000 0.219 45 P C 1.585 178.804 177.300 -0.136 0.000 1.150 45 P CA 1.342 64.389 63.100 -0.089 0.000 0.814 45 P CB 0.125 31.716 31.700 -0.181 0.000 0.787 46 K N -0.413 119.866 120.400 -0.202 0.000 2.404 46 K HA 0.195 4.514 4.320 -0.001 0.000 0.194 46 K C 1.178 177.724 176.600 -0.090 0.000 1.023 46 K CA 0.057 56.248 56.287 -0.160 0.000 1.094 46 K CB -0.435 31.945 32.500 -0.201 0.000 0.841 46 K HN 0.100 nan 8.250 nan 0.000 0.523 47 G N 1.222 109.980 108.800 -0.071 0.000 2.614 47 G HA2 0.138 4.098 3.960 -0.001 0.000 0.239 47 G HA3 0.138 4.098 3.960 -0.001 0.000 0.239 47 G C 0.259 175.139 174.900 -0.032 0.000 1.240 47 G CA -0.338 44.734 45.100 -0.047 0.000 0.842 47 G HN -0.053 nan 8.290 nan 0.000 0.584 48 M N 0.292 119.876 119.600 -0.026 0.000 2.513 48 M HA 0.368 4.847 4.480 -0.001 0.000 0.291 48 M C -0.385 175.908 176.300 -0.012 0.000 1.190 48 M CA -0.579 54.711 55.300 -0.018 0.000 0.960 48 M CB 1.422 34.011 32.600 -0.018 0.000 1.517 48 M HN 0.388 nan 8.290 nan 0.000 0.499 49 D N 0.713 121.109 120.400 -0.006 0.000 2.326 49 D HA 0.511 5.151 4.640 -0.001 0.000 0.248 49 D C -0.578 175.722 176.300 -0.001 0.000 1.001 49 D CA -0.393 53.607 54.000 -0.000 0.000 0.961 49 D CB 1.492 42.297 40.800 0.007 0.000 1.183 49 D HN 0.267 nan 8.370 nan 0.000 0.502 50 K N 0.413 120.815 120.400 0.003 0.000 2.318 50 K HA 0.495 4.814 4.320 -0.001 0.000 0.249 50 K C -0.577 176.030 176.600 0.012 0.000 0.942 50 K CA -0.772 55.517 56.287 0.003 0.000 0.808 50 K CB 2.758 35.258 32.500 -0.000 0.000 1.189 50 K HN 0.290 nan 8.250 nan 0.000 0.428 51 M N 4.369 123.976 119.600 0.011 0.000 2.149 51 M HA 0.334 4.814 4.480 -0.001 0.000 0.342 51 M C -1.608 174.702 176.300 0.017 0.000 1.068 51 M CA -0.649 54.662 55.300 0.019 0.000 0.991 51 M CB 0.481 33.089 32.600 0.012 0.000 1.596 51 M HN 0.466 nan 8.290 nan 0.000 0.439 52 L N 6.205 127.442 121.223 0.023 0.000 2.287 52 L HA 0.564 4.904 4.340 -0.001 0.000 0.287 52 L C -0.987 175.896 176.870 0.021 0.000 1.022 52 L CA -0.973 53.877 54.840 0.017 0.000 0.814 52 L CB 1.483 43.549 42.059 0.012 0.000 1.217 52 L HN 0.410 nan 8.230 nan 0.000 0.420 53 V N 2.781 122.704 119.914 0.015 0.000 2.313 53 V HA 0.163 4.283 4.120 -0.001 0.000 0.278 53 V C -0.077 176.024 176.094 0.011 0.000 1.017 53 V CA -0.821 61.489 62.300 0.016 0.000 0.823 53 V CB 1.355 33.187 31.823 0.014 0.000 1.010 53 V HN 0.768 nan 8.190 nan 0.000 0.443 54 D N 3.703 124.109 120.400 0.010 0.000 2.360 54 D HA 0.025 4.664 4.640 -0.001 0.000 0.242 54 D C 1.428 177.732 176.300 0.006 0.000 1.184 54 D CA 0.248 54.252 54.000 0.006 0.000 0.930 54 D CB 1.481 42.283 40.800 0.004 0.000 1.161 54 D HN 0.458 nan 8.370 nan 0.000 0.447 55 S N 0.928 116.631 115.700 0.005 0.000 2.440 55 S HA -0.193 4.277 4.470 -0.001 0.000 0.240 55 S C 1.889 176.492 174.600 0.005 0.000 1.014 55 S CA 0.610 58.813 58.200 0.005 0.000 0.980 55 S CB -0.559 62.643 63.200 0.004 0.000 0.775 55 S HN 0.580 nan 8.310 nan 0.000 0.499 56 L N 0.797 122.023 121.223 0.005 0.000 2.591 56 L HA 0.302 4.641 4.340 -0.001 0.000 0.228 56 L C 2.066 178.941 176.870 0.008 0.000 1.133 56 L CA 0.404 55.247 54.840 0.005 0.000 0.880 56 L CB -0.449 41.612 42.059 0.004 0.000 1.033 56 L HN 0.646 nan 8.230 nan 0.000 0.450 57 G N -0.218 108.588 108.800 0.010 0.000 2.475 57 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.209 57 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.209 57 G C 0.256 175.168 174.900 0.019 0.000 1.127 57 G CA 0.027 45.135 45.100 0.013 0.000 0.681 57 G HN 0.409 nan 8.290 nan 0.000 0.517 58 D N 1.182 121.593 120.400 0.018 0.000 2.973 58 D HA 0.197 4.836 4.640 -0.001 0.000 0.214 58 D C 0.128 176.449 176.300 0.035 0.000 1.079 58 D CA 0.789 54.803 54.000 0.022 0.000 0.797 58 D CB 0.122 40.927 40.800 0.008 0.000 1.168 58 D HN 0.370 nan 8.370 nan 0.000 0.515 59 I N 3.627 124.238 120.570 0.068 0.000 2.404 59 I HA 0.324 4.493 4.170 -0.001 0.000 0.293 59 I C -0.512 175.680 176.117 0.126 0.000 0.992 59 I CA -0.730 60.635 61.300 0.108 0.000 1.149 59 I CB 2.004 40.095 38.000 0.152 0.000 1.315 59 I HN 0.130 nan 8.210 nan 0.000 0.446 60 V N 6.710 126.675 119.914 0.084 0.000 2.483 60 V HA 0.505 4.624 4.120 -0.001 0.000 0.297 60 V C -0.483 175.662 176.094 0.085 0.000 1.027 60 V CA -0.733 61.596 62.300 0.049 0.000 0.855 60 V CB 1.950 33.774 31.823 0.001 0.000 0.995 60 V HN 0.389 nan 8.190 nan 0.000 0.424 61 V N 4.179 124.177 119.914 0.140 0.000 2.384 61 V HA 0.782 4.902 4.120 -0.001 0.000 0.287 61 V C 0.108 176.241 176.094 0.064 0.000 1.020 61 V CA -0.006 62.357 62.300 0.105 0.000 0.850 61 V CB 1.629 33.533 31.823 0.135 0.000 0.987 61 V HN 0.994 nan 8.190 nan 0.000 0.436 62 T N 2.657 117.230 114.554 0.031 0.000 2.731 62 T HA 0.387 4.737 4.350 -0.001 0.000 0.300 62 T C 0.127 174.831 174.700 0.006 0.000 1.283 62 T CA -0.152 61.956 62.100 0.014 0.000 1.005 62 T CB 2.082 70.950 68.868 -0.001 0.000 1.420 62 T HN 0.654 nan 8.240 nan 0.000 0.503 63 N N -0.434 118.266 118.700 -0.001 0.000 2.145 63 N HA 0.192 4.932 4.740 -0.001 0.000 0.219 63 N C -0.716 174.788 175.510 -0.010 0.000 1.266 63 N CA -0.156 52.892 53.050 -0.005 0.000 0.902 63 N CB 0.526 39.011 38.487 -0.002 0.000 1.078 63 N HN 0.557 nan 8.380 nan 0.000 0.513 64 D N 0.323 120.716 120.400 -0.012 0.000 2.338 64 D HA 0.005 4.645 4.640 -0.001 0.000 0.255 64 D C 1.349 177.640 176.300 -0.015 0.000 1.237 64 D CA -0.142 53.848 54.000 -0.016 0.000 0.883 64 D CB 0.623 41.409 40.800 -0.023 0.000 1.087 64 D HN 0.278 nan 8.370 nan 0.000 0.485 65 C N 4.271 123.562 119.300 -0.015 0.000 2.393 65 C HA -0.195 4.264 4.460 -0.001 0.000 0.276 65 C C 2.634 177.616 174.990 -0.014 0.000 1.215 65 C CA 1.524 60.533 59.018 -0.015 0.000 1.743 65 C CB -1.318 26.413 27.740 -0.016 0.000 2.044 65 C HN 0.798 nan 8.230 nan 0.000 0.464 66 A N -0.219 122.592 122.820 -0.015 0.000 1.892 66 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 66 A C 2.318 179.893 177.584 -0.015 0.000 1.188 66 A CA 2.907 54.935 52.037 -0.014 0.000 0.631 66 A CB -1.417 17.573 19.000 -0.015 0.000 0.822 66 A HN 0.693 nan 8.150 nan 0.000 0.447 67 T N 0.195 114.738 114.554 -0.018 0.000 2.777 67 T HA -0.050 4.299 4.350 -0.001 0.000 0.266 67 T C 1.814 176.506 174.700 -0.013 0.000 1.040 67 T CA 1.460 63.549 62.100 -0.018 0.000 1.141 67 T CB -0.408 68.446 68.868 -0.023 0.000 0.868 67 T HN 0.450 nan 8.240 nan 0.000 0.444 68 I N 0.928 121.491 120.570 -0.011 0.000 2.142 68 I HA -0.124 4.045 4.170 -0.001 0.000 0.240 68 I C 2.335 178.448 176.117 -0.007 0.000 1.078 68 I CA 1.244 62.539 61.300 -0.008 0.000 1.343 68 I CB -0.510 37.485 38.000 -0.008 0.000 1.046 68 I HN 0.166 nan 8.210 nan 0.000 0.405 69 L N 0.301 121.520 121.223 -0.008 0.000 2.079 69 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 69 L C 2.125 178.993 176.870 -0.005 0.000 1.081 69 L CA 1.731 56.568 54.840 -0.006 0.000 0.752 69 L CB -0.678 41.377 42.059 -0.006 0.000 0.896 69 L HN 0.330 nan 8.230 nan 0.000 0.433 70 D N -0.433 119.963 120.400 -0.007 0.000 2.123 70 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 70 D C 2.273 178.570 176.300 -0.006 0.000 0.976 70 D CA 0.833 54.829 54.000 -0.007 0.000 0.831 70 D CB 0.315 41.110 40.800 -0.009 0.000 0.974 70 D HN -0.056 nan 8.370 nan 0.000 0.469 71 K N 0.257 120.653 120.400 -0.007 0.000 2.031 71 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 71 K C 0.820 177.419 176.600 -0.002 0.000 1.049 71 K CA 0.256 56.540 56.287 -0.005 0.000 0.939 71 K CB -0.387 32.110 32.500 -0.006 0.000 0.717 71 K HN 0.302 nan 8.250 nan 0.000 0.438 72 I N 2.015 122.584 120.570 -0.002 0.000 2.948 72 I HA -0.154 4.015 4.170 -0.001 0.000 0.290 72 I C 0.599 176.717 176.117 0.002 0.000 1.226 72 I CA 0.211 61.512 61.300 0.000 0.000 1.413 72 I CB 0.183 38.183 38.000 0.000 0.000 1.352 72 I HN 0.026 nan 8.210 nan 0.000 0.597 73 D N 6.172 126.574 120.400 0.004 0.000 2.638 73 D HA 0.264 4.903 4.640 -0.001 0.000 0.245 73 D C -0.174 176.132 176.300 0.010 0.000 1.176 73 D CA -0.359 53.645 54.000 0.005 0.000 0.996 73 D CB -0.054 40.749 40.800 0.005 0.000 1.012 73 D HN 0.230 nan 8.370 nan 0.000 0.515 74 L N 1.794 123.024 121.223 0.011 0.000 2.514 74 L HA 0.010 4.350 4.340 -0.001 0.000 0.280 74 L C 1.590 178.475 176.870 0.024 0.000 1.223 74 L CA 0.152 55.005 54.840 0.021 0.000 0.864 74 L CB 0.706 42.779 42.059 0.022 0.000 1.118 74 L HN 0.290 nan 8.230 nan 0.000 0.494 75 Q N 0.558 120.382 119.800 0.040 0.000 2.431 75 Q HA 0.049 4.389 4.340 -0.001 0.000 0.244 75 Q C 0.251 176.277 176.000 0.043 0.000 0.880 75 Q CA 0.213 56.037 55.803 0.035 0.000 0.954 75 Q CB 0.306 29.068 28.738 0.038 0.000 1.105 75 Q HN 0.612 nan 8.270 nan 0.000 0.558 76 H N 3.053 122.111 119.070 -0.020 0.000 2.803 76 H HA 0.046 4.601 4.556 -0.001 0.000 0.330 76 H C -1.670 173.642 175.328 -0.026 0.000 1.057 76 H CA -1.127 54.903 56.048 -0.030 0.000 1.458 76 H CB 1.311 31.047 29.762 -0.045 0.000 1.470 76 H HN -0.153 nan 8.280 nan 0.000 0.560 77 P HA -0.235 nan 4.420 nan 0.000 0.214 77 P C 0.945 178.157 177.300 -0.147 0.000 1.163 77 P CA 2.435 65.355 63.100 -0.299 0.000 0.889 77 P CB 0.019 31.505 31.700 -0.356 0.000 0.790 78 A N -0.707 122.051 122.820 -0.103 0.000 2.070 78 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 78 A C 2.213 179.871 177.584 0.122 0.000 1.159 78 A CA 1.924 54.024 52.037 0.106 0.000 0.656 78 A CB -1.425 17.713 19.000 0.230 0.000 0.800 78 A HN 0.220 nan 8.150 nan 0.000 0.453 79 A N 0.018 122.937 122.820 0.165 0.000 1.903 79 A HA -0.011 4.309 4.320 -0.001 0.000 0.213 79 A C 2.025 179.633 177.584 0.041 0.000 1.185 79 A CA 1.357 53.447 52.037 0.089 0.000 0.628 79 A CB -0.309 18.749 19.000 0.098 0.000 0.830 79 A HN 0.495 nan 8.150 nan 0.000 0.446 80 K N -0.476 119.940 120.400 0.026 0.000 2.152 80 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 80 K C 1.840 178.442 176.600 0.003 0.000 1.048 80 K CA 1.626 57.917 56.287 0.006 0.000 0.933 80 K CB -0.308 32.186 32.500 -0.010 0.000 0.721 80 K HN 0.462 nan 8.250 nan 0.000 0.447 81 M N -0.012 119.591 119.600 0.005 0.000 2.374 81 M HA -0.065 4.414 4.480 -0.001 0.000 0.264 81 M C 1.709 178.014 176.300 0.008 0.000 1.067 81 M CA 0.944 56.248 55.300 0.005 0.000 1.103 81 M CB 0.021 32.626 32.600 0.008 0.000 1.402 81 M HN 0.120 nan 8.290 nan 0.000 0.444 82 M N -0.804 118.802 119.600 0.010 0.000 2.492 82 M HA -0.038 4.441 4.480 -0.001 0.000 0.262 82 M C 1.958 178.258 176.300 0.000 0.000 1.090 82 M CA 1.001 56.303 55.300 0.004 0.000 1.110 82 M CB -0.732 31.871 32.600 0.005 0.000 1.407 82 M HN 0.116 nan 8.290 nan 0.000 0.470 83 V N 0.007 119.922 119.914 0.001 0.000 2.453 83 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 83 V C 2.061 178.154 176.094 -0.002 0.000 1.048 83 V CA 1.303 63.602 62.300 -0.001 0.000 1.049 83 V CB -0.693 31.129 31.823 -0.001 0.000 0.672 83 V HN 0.458 nan 8.190 nan 0.000 0.457 84 E N 0.272 120.472 120.200 -0.000 0.000 2.153 84 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 84 E C 2.215 178.816 176.600 0.000 0.000 0.988 84 E CA 1.428 57.828 56.400 0.001 0.000 0.811 84 E CB -0.177 29.525 29.700 0.003 0.000 0.746 84 E HN 0.522 nan 8.360 nan 0.000 0.466 85 V N 1.515 121.428 119.914 -0.001 0.000 2.261 85 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 85 V C 2.427 178.518 176.094 -0.005 0.000 1.047 85 V CA 1.940 64.238 62.300 -0.003 0.000 1.015 85 V CB -0.922 30.897 31.823 -0.008 0.000 0.642 85 V HN 0.305 nan 8.190 nan 0.000 0.446 86 A N -0.079 122.737 122.820 -0.007 0.000 1.940 86 A HA -0.280 4.040 4.320 -0.001 0.000 0.219 86 A C 2.242 179.823 177.584 -0.005 0.000 1.176 86 A CA 2.369 54.401 52.037 -0.008 0.000 0.631 86 A CB -0.519 18.476 19.000 -0.009 0.000 0.814 86 A HN 0.505 nan 8.150 nan 0.000 0.446 87 K N -0.636 119.762 120.400 -0.004 0.000 2.002 87 K HA -0.099 4.221 4.320 -0.001 0.000 0.209 87 K C 2.061 178.661 176.600 0.000 0.000 1.048 87 K CA 2.271 58.556 56.287 -0.002 0.000 0.930 87 K CB -0.752 31.748 32.500 -0.001 0.000 0.714 87 K HN 0.391 nan 8.250 nan 0.000 0.438 88 T N 0.432 114.987 114.554 0.001 0.000 2.788 88 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 88 T C 1.708 176.410 174.700 0.003 0.000 1.044 88 T CA 1.548 63.650 62.100 0.003 0.000 1.139 88 T CB -0.286 68.584 68.868 0.005 0.000 0.867 88 T HN 0.277 nan 8.240 nan 0.000 0.454 89 Q N 1.473 121.273 119.800 0.000 0.000 2.020 89 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 89 Q C 2.059 178.060 176.000 0.001 0.000 0.982 89 Q CA 1.641 57.444 55.803 -0.000 0.000 0.838 89 Q CB -0.591 28.144 28.738 -0.005 0.000 0.899 89 Q HN 0.438 nan 8.270 nan 0.000 0.423 90 D N -0.630 119.770 120.400 -0.000 0.000 2.309 90 D HA -0.159 4.480 4.640 -0.001 0.000 0.212 90 D C 1.186 177.489 176.300 0.005 0.000 0.968 90 D CA 0.877 54.877 54.000 0.001 0.000 0.882 90 D CB 0.139 40.937 40.800 -0.003 0.000 0.918 90 D HN 0.257 nan 8.370 nan 0.000 0.503 91 K N -0.139 120.264 120.400 0.006 0.000 2.358 91 K HA 0.026 4.345 4.320 -0.001 0.000 0.197 91 K C 1.094 177.701 176.600 0.011 0.000 1.025 91 K CA 0.140 56.433 56.287 0.009 0.000 1.104 91 K CB 0.558 33.062 32.500 0.008 0.000 0.855 91 K HN -0.114 nan 8.250 nan 0.000 0.531 92 E N -1.031 119.174 120.200 0.009 0.000 2.453 92 E HA 0.154 4.504 4.350 -0.001 0.000 0.211 92 E C 0.656 177.262 176.600 0.010 0.000 0.897 92 E CA 0.564 56.970 56.400 0.010 0.000 1.063 92 E CB 1.594 31.299 29.700 0.009 0.000 1.080 92 E HN 0.275 nan 8.360 nan 0.000 0.512 93 A N -0.496 122.329 122.820 0.009 0.000 2.664 93 A HA 0.501 4.820 4.320 -0.001 0.000 0.222 93 A C 1.562 179.152 177.584 0.010 0.000 1.320 93 A CA 0.814 52.856 52.037 0.009 0.000 1.029 93 A CB 0.354 19.358 19.000 0.006 0.000 1.318 93 A HN 0.155 nan 8.150 nan 0.000 0.589 94 G N -0.216 108.590 108.800 0.009 0.000 2.451 94 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.253 94 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.253 94 G C 0.165 175.067 174.900 0.004 0.000 1.033 94 G CA 1.041 46.146 45.100 0.009 0.000 0.633 94 G HN 0.755 nan 8.290 nan 0.000 0.537 95 D N -1.288 119.114 120.400 0.003 0.000 2.490 95 D HA 0.572 5.212 4.640 -0.001 0.000 0.232 95 D C 0.870 177.169 176.300 -0.002 0.000 1.053 95 D CA 0.732 54.733 54.000 0.001 0.000 0.914 95 D CB 0.955 41.757 40.800 0.004 0.000 1.431 95 D HN 1.297 nan 8.370 nan 0.000 0.483 96 G N 0.827 109.624 108.800 -0.005 0.000 2.132 96 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.228 96 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.228 96 G C 0.995 175.888 174.900 -0.012 0.000 1.000 96 G CA 1.157 46.252 45.100 -0.009 0.000 0.693 96 G HN 0.710 nan 8.290 nan 0.000 0.515 97 T N -2.903 111.643 114.554 -0.012 0.000 2.788 97 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 97 T C 2.264 176.953 174.700 -0.018 0.000 1.044 97 T CA 2.623 64.715 62.100 -0.014 0.000 1.139 97 T CB -0.533 68.328 68.868 -0.012 0.000 0.867 97 T HN 0.353 nan 8.240 nan 0.000 0.454 98 T N 1.897 116.439 114.554 -0.019 0.000 2.701 98 T HA -0.077 4.273 4.350 -0.001 0.000 0.263 98 T C 2.273 176.956 174.700 -0.029 0.000 1.040 98 T CA 1.794 63.880 62.100 -0.023 0.000 1.147 98 T CB -1.098 67.756 68.868 -0.023 0.000 0.865 98 T HN 0.487 nan 8.240 nan 0.000 0.426 99 T N 2.213 116.750 114.554 -0.028 0.000 2.653 99 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 99 T C 2.340 177.014 174.700 -0.043 0.000 1.035 99 T CA 1.475 63.555 62.100 -0.035 0.000 1.154 99 T CB -0.614 68.237 68.868 -0.028 0.000 0.862 99 T HN 0.466 nan 8.240 nan 0.000 0.441 100 A N 0.574 123.372 122.820 -0.036 0.000 1.898 100 A HA 0.006 4.326 4.320 -0.001 0.000 0.216 100 A C 2.599 180.156 177.584 -0.046 0.000 1.181 100 A CA 1.206 53.219 52.037 -0.041 0.000 0.620 100 A CB -0.849 18.136 19.000 -0.027 0.000 0.819 100 A HN 0.365 nan 8.150 nan 0.000 0.442 101 V N -0.397 119.496 119.914 -0.036 0.000 2.427 101 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 101 V C 2.561 178.628 176.094 -0.044 0.000 1.051 101 V CA 1.860 64.139 62.300 -0.034 0.000 1.048 101 V CB -0.591 31.217 31.823 -0.025 0.000 0.666 101 V HN 0.368 nan 8.190 nan 0.000 0.456 102 V N 0.026 119.911 119.914 -0.048 0.000 2.270 102 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 102 V C 2.165 178.213 176.094 -0.077 0.000 1.043 102 V CA 2.197 64.464 62.300 -0.055 0.000 1.014 102 V CB -0.463 31.329 31.823 -0.051 0.000 0.645 102 V HN 0.436 nan 8.190 nan 0.000 0.447 103 I N 0.433 120.946 120.570 -0.095 0.000 2.530 103 I HA -0.243 3.926 4.170 -0.001 0.000 0.257 103 I C 2.489 178.503 176.117 -0.172 0.000 1.179 103 I CA 1.234 62.445 61.300 -0.148 0.000 1.440 103 I CB -0.573 37.327 38.000 -0.168 0.000 1.087 103 I HN 0.314 nan 8.210 nan 0.000 0.440 104 A N 1.035 123.785 122.820 -0.117 0.000 1.855 104 A HA 0.007 4.327 4.320 -0.001 0.000 0.213 104 A C 2.483 180.025 177.584 -0.070 0.000 1.195 104 A CA 1.442 53.421 52.037 -0.097 0.000 0.610 104 A CB -1.304 17.662 19.000 -0.056 0.000 0.837 104 A HN 0.394 nan 8.150 nan 0.000 0.444 105 G N -0.380 108.388 108.800 -0.054 0.000 2.422 105 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 105 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 105 G C 1.451 176.326 174.900 -0.041 0.000 1.146 105 G CA 1.454 46.532 45.100 -0.037 0.000 0.769 105 G HN 0.544 nan 8.290 nan 0.000 0.547 106 E N 0.045 120.205 120.200 -0.066 0.000 2.077 106 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 106 E C 2.358 178.918 176.600 -0.067 0.000 0.989 106 E CA 0.517 56.876 56.400 -0.069 0.000 0.800 106 E CB -0.466 29.176 29.700 -0.097 0.000 0.746 106 E HN 0.229 nan 8.360 nan 0.000 0.452 107 L N 0.235 121.384 121.223 -0.125 0.000 2.042 107 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 107 L C 2.281 179.215 176.870 0.106 0.000 1.076 107 L CA 1.479 56.242 54.840 -0.129 0.000 0.749 107 L CB -0.630 41.218 42.059 -0.351 0.000 0.893 107 L HN 0.280 nan 8.230 nan 0.000 0.432 108 L N -1.416 119.843 121.223 0.061 0.000 2.141 108 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 108 L C 2.707 179.609 176.870 0.054 0.000 1.094 108 L CA 0.895 55.784 54.840 0.082 0.000 0.763 108 L CB -0.354 41.729 42.059 0.040 0.000 0.908 108 L HN 0.282 nan 8.230 nan 0.000 0.437 109 R N 0.311 120.829 120.500 0.029 0.000 2.061 109 R HA -0.141 4.199 4.340 -0.001 0.000 0.230 109 R C 2.294 178.613 176.300 0.032 0.000 1.140 109 R CA 1.151 57.260 56.100 0.016 0.000 0.940 109 R CB 0.077 30.376 30.300 -0.002 0.000 0.839 109 R HN 0.099 nan 8.270 nan 0.000 0.429 110 K N 0.443 120.876 120.400 0.055 0.000 2.147 110 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 110 K C 1.915 178.563 176.600 0.080 0.000 1.049 110 K CA 1.324 57.657 56.287 0.076 0.000 0.936 110 K CB -0.402 32.165 32.500 0.111 0.000 0.722 110 K HN 0.297 nan 8.250 nan 0.000 0.446 111 A N 1.386 124.269 122.820 0.106 0.000 1.969 111 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 111 A C 2.170 179.735 177.584 -0.031 0.000 1.169 111 A CA 1.556 53.590 52.037 -0.005 0.000 0.635 111 A CB -0.315 18.707 19.000 0.037 0.000 0.810 111 A HN 0.439 nan 8.150 nan 0.000 0.445 112 E N -0.245 119.954 120.200 -0.002 0.000 2.152 112 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 112 E C 1.825 178.417 176.600 -0.014 0.000 0.983 112 E CA 0.821 57.213 56.400 -0.013 0.000 0.818 112 E CB -0.075 29.621 29.700 -0.007 0.000 0.758 112 E HN 0.731 nan 8.360 nan 0.000 0.467 113 E N 0.430 120.628 120.200 -0.004 0.000 2.097 113 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 113 E C 2.147 178.740 176.600 -0.011 0.000 1.000 113 E CA 1.071 57.470 56.400 -0.003 0.000 0.804 113 E CB -0.061 29.644 29.700 0.009 0.000 0.740 113 E HN 0.336 nan 8.360 nan 0.000 0.454 114 L N 0.572 121.783 121.223 -0.020 0.000 2.291 114 L HA -0.129 4.210 4.340 -0.001 0.000 0.214 114 L C 2.309 179.155 176.870 -0.039 0.000 1.120 114 L CA 0.402 55.222 54.840 -0.033 0.000 0.799 114 L CB -0.131 41.891 42.059 -0.061 0.000 0.925 114 L HN 0.176 nan 8.230 nan 0.000 0.446 115 L N -0.679 120.519 121.223 -0.042 0.000 2.095 115 L HA -0.155 4.184 4.340 -0.001 0.000 0.204 115 L C 2.059 178.909 176.870 -0.033 0.000 1.080 115 L CA 0.882 55.696 54.840 -0.045 0.000 0.759 115 L CB -0.387 41.645 42.059 -0.046 0.000 0.914 115 L HN 0.237 nan 8.230 nan 0.000 0.439 116 D N -0.344 120.042 120.400 -0.024 0.000 2.218 116 D HA -0.225 4.415 4.640 -0.001 0.000 0.204 116 D C 1.956 178.247 176.300 -0.014 0.000 0.976 116 D CA 0.958 54.947 54.000 -0.017 0.000 0.853 116 D CB -0.033 40.760 40.800 -0.012 0.000 0.939 116 D HN 0.319 nan 8.370 nan 0.000 0.481 117 Q N 0.049 119.840 119.800 -0.014 0.000 2.482 117 Q HA 0.012 4.352 4.340 -0.001 0.000 0.209 117 Q C -0.187 175.807 176.000 -0.009 0.000 0.961 117 Q CA 0.101 55.898 55.803 -0.010 0.000 0.945 117 Q CB -0.150 28.583 28.738 -0.008 0.000 1.012 117 Q HN 0.275 nan 8.270 nan 0.000 0.515 118 N N -0.889 117.802 118.700 -0.015 0.000 2.878 118 N HA -0.177 4.562 4.740 -0.001 0.000 0.247 118 N C -0.874 174.632 175.510 -0.007 0.000 1.021 118 N CA 0.058 53.099 53.050 -0.014 0.000 0.873 118 N CB -0.945 37.539 38.487 -0.006 0.000 1.128 118 N HN 0.245 nan 8.380 nan 0.000 0.571 119 I N 1.780 122.345 120.570 -0.009 0.000 2.533 119 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 119 I C 1.321 177.447 176.117 0.015 0.000 1.109 119 I CA -0.053 61.253 61.300 0.009 0.000 1.412 119 I CB 0.249 38.245 38.000 -0.008 0.000 1.396 119 I HN 0.178 nan 8.210 nan 0.000 0.543 120 H N 9.843 128.896 119.070 -0.028 0.000 3.034 120 H HA 0.007 4.563 4.556 -0.001 0.000 0.324 120 H C -1.487 173.820 175.328 -0.034 0.000 1.015 120 H CA -1.196 54.837 56.048 -0.025 0.000 1.429 120 H CB 1.225 30.975 29.762 -0.019 0.000 1.429 120 H HN 0.414 nan 8.280 nan 0.000 0.585 121 P HA -0.249 nan 4.420 nan 0.000 0.218 121 P C 1.701 179.081 177.300 0.133 0.000 1.152 121 P CA 1.737 64.824 63.100 -0.021 0.000 0.857 121 P CB 0.183 31.824 31.700 -0.099 0.000 0.787 122 S N -0.370 115.585 115.700 0.425 0.000 2.368 122 S HA -0.176 4.294 4.470 -0.001 0.000 0.226 122 S C 2.032 176.682 174.600 0.083 0.000 1.044 122 S CA 1.661 59.987 58.200 0.210 0.000 1.062 122 S CB -0.828 62.398 63.200 0.045 0.000 0.931 122 S HN -0.092 nan 8.310 nan 0.000 0.440 123 I N 1.738 122.354 120.570 0.077 0.000 2.163 123 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 123 I C 2.383 178.488 176.117 -0.020 0.000 1.085 123 I CA 1.375 62.685 61.300 0.016 0.000 1.347 123 I CB -1.413 36.596 38.000 0.016 0.000 1.044 123 I HN 0.404 nan 8.210 nan 0.000 0.408 124 I N 0.776 121.313 120.570 -0.055 0.000 2.226 124 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 124 I C 2.613 178.620 176.117 -0.183 0.000 1.100 124 I CA 1.482 62.665 61.300 -0.195 0.000 1.374 124 I CB -0.307 37.540 38.000 -0.254 0.000 1.057 124 I HN 0.106 nan 8.210 nan 0.000 0.413 125 I N 0.570 121.112 120.570 -0.046 0.000 2.142 125 I HA -0.259 3.911 4.170 -0.001 0.000 0.240 125 I C 2.528 178.697 176.117 0.088 0.000 1.078 125 I CA 1.285 62.615 61.300 0.049 0.000 1.343 125 I CB -0.441 37.597 38.000 0.063 0.000 1.046 125 I HN 0.137 nan 8.210 nan 0.000 0.405 126 K N 0.919 121.350 120.400 0.051 0.000 2.148 126 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 126 K C 2.050 178.686 176.600 0.061 0.000 1.050 126 K CA 1.403 57.721 56.287 0.050 0.000 0.942 126 K CB -0.627 31.887 32.500 0.023 0.000 0.724 126 K HN 0.454 nan 8.250 nan 0.000 0.446 127 G N -0.712 108.122 108.800 0.057 0.000 2.430 127 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.216 127 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.216 127 G C 1.491 176.504 174.900 0.187 0.000 1.146 127 G CA 0.127 45.273 45.100 0.076 0.000 0.793 127 G HN 0.301 nan 8.290 nan 0.000 0.537 128 Y N 0.744 121.072 120.300 0.048 0.000 2.314 128 Y HA -0.005 4.544 4.550 -0.001 0.000 0.293 128 Y C 3.163 179.043 175.900 -0.032 0.000 1.129 128 Y CA 0.270 58.425 58.100 0.091 0.000 1.201 128 Y CB 0.213 38.815 38.460 0.237 0.000 0.999 128 Y HN 0.309 nan 8.280 nan 0.000 0.541 129 A N 0.247 123.163 122.820 0.159 0.000 1.898 129 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 129 A C 2.113 179.691 177.584 -0.009 0.000 1.181 129 A CA 1.110 53.187 52.037 0.067 0.000 0.620 129 A CB -0.909 18.135 19.000 0.073 0.000 0.819 129 A HN 0.437 nan 8.150 nan 0.000 0.442 130 L N -0.858 120.376 121.223 0.019 0.000 2.093 130 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 130 L C 3.077 179.944 176.870 -0.006 0.000 1.085 130 L CA 1.093 55.969 54.840 0.061 0.000 0.755 130 L CB -0.633 41.514 42.059 0.146 0.000 0.904 130 L HN 0.456 nan 8.230 nan 0.000 0.435 131 A N 0.088 122.790 122.820 -0.197 0.000 1.898 131 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 131 A C 2.548 179.669 177.584 -0.772 0.000 1.181 131 A CA 1.553 53.254 52.037 -0.560 0.000 0.620 131 A CB -0.560 17.759 19.000 -1.135 0.000 0.819 131 A HN 0.383 nan 8.150 nan 0.000 0.442 132 A N -0.613 121.794 122.820 -0.688 0.000 1.877 132 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 132 A C 2.058 179.555 177.584 -0.144 0.000 1.186 132 A CA 1.739 53.611 52.037 -0.275 0.000 0.620 132 A CB -0.464 18.515 19.000 -0.036 0.000 0.822 132 A HN 0.422 nan 8.150 nan 0.000 0.443 133 E N -0.144 119.978 120.200 -0.131 0.000 2.031 133 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 133 E C 2.037 178.545 176.600 -0.153 0.000 0.994 133 E CA 1.593 57.933 56.400 -0.100 0.000 0.800 133 E CB -0.240 29.420 29.700 -0.067 0.000 0.752 133 E HN 0.474 nan 8.360 nan 0.000 0.447 134 K N 0.789 121.039 120.400 -0.250 0.000 2.211 134 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 134 K C 1.769 178.222 176.600 -0.245 0.000 1.047 134 K CA 1.235 57.295 56.287 -0.377 0.000 0.935 134 K CB -0.407 31.625 32.500 -0.780 0.000 0.728 134 K HN 0.100 nan 8.250 nan 0.000 0.452 135 A N 0.507 123.219 122.820 -0.179 0.000 1.858 135 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 135 A C 2.010 179.563 177.584 -0.051 0.000 1.190 135 A CA 1.528 53.516 52.037 -0.081 0.000 0.617 135 A CB -0.566 18.430 19.000 -0.007 0.000 0.827 135 A HN 0.353 nan 8.150 nan 0.000 0.443 136 Q N -0.391 119.379 119.800 -0.049 0.000 2.030 136 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 136 Q C 2.005 177.980 176.000 -0.042 0.000 0.986 136 Q CA 1.922 57.706 55.803 -0.032 0.000 0.843 136 Q CB -0.744 27.977 28.738 -0.028 0.000 0.904 136 Q HN 0.896 nan 8.270 nan 0.000 0.420 137 E N 0.533 120.692 120.200 -0.067 0.000 2.065 137 E HA -0.209 4.141 4.350 -0.001 0.000 0.201 137 E C 2.043 178.607 176.600 -0.061 0.000 1.016 137 E CA 1.362 57.720 56.400 -0.071 0.000 0.818 137 E CB -0.180 29.455 29.700 -0.107 0.000 0.749 137 E HN 0.367 nan 8.360 nan 0.000 0.453 138 I N 0.587 121.114 120.570 -0.072 0.000 2.493 138 I HA -0.245 3.924 4.170 -0.001 0.000 0.254 138 I C 2.306 178.411 176.117 -0.020 0.000 1.160 138 I CA 0.619 61.890 61.300 -0.048 0.000 1.445 138 I CB -0.126 37.843 38.000 -0.052 0.000 1.086 138 I HN 0.221 nan 8.210 nan 0.000 0.433 139 L N 0.096 121.308 121.223 -0.017 0.000 2.131 139 L HA -0.151 4.189 4.340 -0.001 0.000 0.206 139 L C 2.075 178.943 176.870 -0.004 0.000 1.087 139 L CA 1.025 55.863 54.840 -0.003 0.000 0.767 139 L CB -0.485 41.574 42.059 0.000 0.000 0.917 139 L HN 0.210 nan 8.230 nan 0.000 0.441 140 D N -0.232 120.161 120.400 -0.011 0.000 2.144 140 D HA -0.210 4.429 4.640 -0.001 0.000 0.200 140 D C 1.961 178.256 176.300 -0.008 0.000 0.978 140 D CA 1.014 55.009 54.000 -0.009 0.000 0.833 140 D CB 0.046 40.838 40.800 -0.013 0.000 0.961 140 D HN 0.355 nan 8.370 nan 0.000 0.470 141 E N 0.622 120.815 120.200 -0.011 0.000 2.028 141 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 141 E C 2.352 178.950 176.600 -0.002 0.000 0.988 141 E CA 0.737 57.132 56.400 -0.009 0.000 0.799 141 E CB -0.033 29.659 29.700 -0.013 0.000 0.755 141 E HN 0.385 nan 8.360 nan 0.000 0.447 142 I N -0.918 119.654 120.570 0.002 0.000 2.830 142 I HA 0.121 4.291 4.170 -0.001 0.000 0.263 142 I C 0.994 177.116 176.117 0.008 0.000 1.230 142 I CA 0.134 61.439 61.300 0.009 0.000 1.480 142 I CB -0.394 37.620 38.000 0.022 0.000 1.095 142 I HN -0.116 nan 8.210 nan 0.000 0.455 143 A N 2.446 125.269 122.820 0.006 0.000 2.567 143 A HA 0.246 4.565 4.320 -0.001 0.000 0.240 143 A C 0.310 177.895 177.584 0.002 0.000 1.053 143 A CA 0.031 52.071 52.037 0.005 0.000 0.755 143 A CB -0.419 18.582 19.000 0.002 0.000 0.978 143 A HN 0.465 nan 8.150 nan 0.000 0.507 144 I N 4.615 125.186 120.570 0.002 0.000 2.293 144 I HA 0.054 4.223 4.170 -0.001 0.000 0.299 144 I C 0.428 176.543 176.117 -0.003 0.000 1.153 144 I CA -0.409 60.891 61.300 -0.001 0.000 1.302 144 I CB -0.087 37.913 38.000 -0.001 0.000 1.460 144 I HN 0.547 nan 8.210 nan 0.000 0.552 145 R N 4.326 124.824 120.500 -0.003 0.000 2.502 145 R HA 0.153 4.493 4.340 -0.001 0.000 0.292 145 R C -0.304 175.992 176.300 -0.007 0.000 0.998 145 R CA 0.073 56.171 56.100 -0.004 0.000 1.056 145 R CB 0.683 30.981 30.300 -0.002 0.000 0.939 145 R HN 0.385 nan 8.270 nan 0.000 0.411 146 V N 1.674 121.581 119.914 -0.011 0.000 3.126 146 V HA 0.224 4.344 4.120 -0.001 0.000 0.314 146 V C -0.765 175.316 176.094 -0.021 0.000 1.138 146 V CA -0.965 61.325 62.300 -0.016 0.000 1.034 146 V CB 2.493 34.303 31.823 -0.021 0.000 1.075 146 V HN 0.684 nan 8.190 nan 0.000 0.442 147 D N 3.806 124.193 120.400 -0.023 0.000 2.344 147 D HA 0.319 4.958 4.640 -0.001 0.000 0.253 147 D C -1.597 174.667 176.300 -0.060 0.000 1.255 147 D CA -1.762 52.224 54.000 -0.024 0.000 0.894 147 D CB 1.537 42.330 40.800 -0.013 0.000 1.067 147 D HN 0.292 nan 8.370 nan 0.000 0.492 148 P HA -0.224 nan 4.420 nan 0.000 0.225 148 P C 0.031 177.120 177.300 -0.351 0.000 1.155 148 P CA 1.459 64.442 63.100 -0.195 0.000 0.863 148 P CB 0.178 31.797 31.700 -0.134 0.000 0.774 149 D N -4.322 115.945 120.400 -0.222 0.000 2.540 149 D HA 0.032 4.671 4.640 -0.001 0.000 0.229 149 D C -0.150 176.101 176.300 -0.081 0.000 1.250 149 D CA -0.367 53.514 54.000 -0.198 0.000 0.817 149 D CB -1.075 39.665 40.800 -0.101 0.000 1.060 149 D HN -0.014 nan 8.370 nan 0.000 0.508 150 D N 1.717 122.078 120.400 -0.064 0.000 2.433 150 D HA -0.090 4.550 4.640 -0.001 0.000 0.274 150 D C 1.315 177.595 176.300 -0.033 0.000 1.344 150 D CA 0.279 54.259 54.000 -0.034 0.000 0.989 150 D CB 0.811 41.593 40.800 -0.030 0.000 1.116 150 D HN 0.122 nan 8.370 nan 0.000 0.533 151 E N 2.938 123.126 120.200 -0.020 0.000 2.187 151 E HA -0.294 4.056 4.350 -0.001 0.000 0.199 151 E C 1.314 177.907 176.600 -0.012 0.000 1.004 151 E CA 1.713 58.104 56.400 -0.014 0.000 0.813 151 E CB 0.072 29.770 29.700 -0.003 0.000 0.736 151 E HN 0.613 nan 8.360 nan 0.000 0.468 152 E N -0.343 119.851 120.200 -0.011 0.000 1.996 152 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 152 E C 2.108 178.701 176.600 -0.011 0.000 1.002 152 E CA 2.681 59.075 56.400 -0.009 0.000 0.840 152 E CB -0.984 28.711 29.700 -0.008 0.000 0.786 152 E HN 0.343 nan 8.360 nan 0.000 0.469 153 T N -0.882 113.663 114.554 -0.014 0.000 2.822 153 T HA -0.183 4.166 4.350 -0.001 0.000 0.270 153 T C 1.861 176.550 174.700 -0.018 0.000 1.064 153 T CA 1.371 63.463 62.100 -0.015 0.000 1.131 153 T CB -0.359 68.498 68.868 -0.018 0.000 0.858 153 T HN 0.131 nan 8.240 nan 0.000 0.483 154 L N -0.113 121.095 121.223 -0.024 0.000 2.156 154 L HA 0.221 4.561 4.340 -0.001 0.000 0.208 154 L C 2.443 179.306 176.870 -0.012 0.000 1.095 154 L CA 1.052 55.876 54.840 -0.026 0.000 0.770 154 L CB -0.650 41.386 42.059 -0.040 0.000 0.914 154 L HN 0.268 nan 8.230 nan 0.000 0.439 155 L N -0.869 120.350 121.223 -0.008 0.000 2.217 155 L HA -0.147 4.193 4.340 -0.001 0.000 0.211 155 L C 2.308 179.178 176.870 0.001 0.000 1.107 155 L CA 1.353 56.192 54.840 -0.001 0.000 0.783 155 L CB -0.837 41.222 42.059 -0.000 0.000 0.919 155 L HN 0.341 nan 8.230 nan 0.000 0.442 156 K N -0.303 120.096 120.400 -0.001 0.000 1.967 156 K HA -0.128 4.191 4.320 -0.001 0.000 0.212 156 K C 1.961 178.565 176.600 0.006 0.000 1.044 156 K CA 0.874 57.162 56.287 0.001 0.000 0.942 156 K CB -0.113 32.387 32.500 -0.000 0.000 0.726 156 K HN 0.015 nan 8.250 nan 0.000 0.440 157 I N 1.712 122.284 120.570 0.004 0.000 2.178 157 I HA -0.380 3.790 4.170 -0.001 0.000 0.243 157 I C 2.509 178.633 176.117 0.012 0.000 1.019 157 I CA 2.035 63.339 61.300 0.006 0.000 1.294 157 I CB -1.396 36.603 38.000 -0.001 0.000 0.996 157 I HN 0.277 nan 8.210 nan 0.000 0.415 158 A N 0.220 123.047 122.820 0.012 0.000 1.930 158 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 158 A C 2.525 180.123 177.584 0.024 0.000 1.175 158 A CA 2.054 54.103 52.037 0.020 0.000 0.627 158 A CB -0.673 18.340 19.000 0.022 0.000 0.815 158 A HN 0.485 nan 8.150 nan 0.000 0.443 159 A N -1.194 121.638 122.820 0.020 0.000 1.897 159 A HA -0.001 4.319 4.320 -0.001 0.000 0.215 159 A C 2.254 179.854 177.584 0.027 0.000 1.181 159 A CA 2.014 54.063 52.037 0.020 0.000 0.620 159 A CB -1.185 17.819 19.000 0.007 0.000 0.821 159 A HN 0.395 nan 8.150 nan 0.000 0.443 160 T N -0.323 114.248 114.554 0.028 0.000 2.759 160 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 160 T C 2.232 176.960 174.700 0.047 0.000 1.042 160 T CA 1.803 63.929 62.100 0.043 0.000 1.140 160 T CB -0.271 68.619 68.868 0.035 0.000 0.864 160 T HN 0.501 nan 8.240 nan 0.000 0.455 161 S N 0.469 116.189 115.700 0.034 0.000 2.357 161 S HA 0.044 4.514 4.470 -0.001 0.000 0.221 161 S C 2.002 176.622 174.600 0.034 0.000 1.031 161 S CA 0.567 58.785 58.200 0.030 0.000 0.982 161 S CB -0.390 62.824 63.200 0.023 0.000 0.853 161 S HN 0.478 nan 8.310 nan 0.000 0.458 162 I N 1.271 121.863 120.570 0.036 0.000 2.454 162 I HA -0.083 4.086 4.170 -0.001 0.000 0.254 162 I C 0.394 176.541 176.117 0.051 0.000 1.156 162 I CA 0.726 62.049 61.300 0.038 0.000 1.433 162 I CB -0.500 37.525 38.000 0.041 0.000 1.082 162 I HN 0.200 nan 8.210 nan 0.000 0.432 163 T N 1.594 116.188 114.554 0.067 0.000 2.992 163 T HA 0.453 4.803 4.350 -0.001 0.000 0.299 163 T C 0.739 175.504 174.700 0.108 0.000 1.027 163 T CA 0.274 62.443 62.100 0.115 0.000 1.001 163 T CB 0.494 69.454 68.868 0.154 0.000 1.005 163 T HN 0.547 nan 8.240 nan 0.000 0.599 164 G N 2.424 111.270 108.800 0.076 0.000 4.470 164 G HA2 0.055 4.014 3.960 -0.001 0.000 0.220 164 G HA3 0.055 4.014 3.960 -0.001 0.000 0.220 164 G C -0.073 174.841 174.900 0.024 0.000 0.780 164 G CA -0.502 44.621 45.100 0.038 0.000 0.977 164 G HN 0.488 nan 8.290 nan 0.000 0.749 165 K N -0.512 119.909 120.400 0.035 0.000 2.430 165 K HA 0.360 4.680 4.320 -0.001 0.000 0.268 165 K C 0.726 177.346 176.600 0.033 0.000 1.043 165 K CA -0.672 55.630 56.287 0.025 0.000 0.899 165 K CB 1.512 34.022 32.500 0.017 0.000 1.472 165 K HN 0.026 nan 8.250 nan 0.000 0.451 166 N N 0.688 119.404 118.700 0.027 0.000 2.000 166 N HA -0.209 4.530 4.740 -0.001 0.000 0.198 166 N C 1.150 176.683 175.510 0.038 0.000 1.057 166 N CA 1.623 54.691 53.050 0.031 0.000 0.858 166 N CB -0.100 38.407 38.487 0.033 0.000 1.057 166 N HN 0.588 nan 8.380 nan 0.000 0.423 167 A N 1.220 124.071 122.820 0.051 0.000 2.207 167 A HA -0.097 4.223 4.320 -0.001 0.000 0.205 167 A C 1.339 178.961 177.584 0.064 0.000 1.310 167 A CA 0.523 52.609 52.037 0.082 0.000 0.926 167 A CB -0.773 18.291 19.000 0.108 0.000 0.778 167 A HN 0.690 nan 8.150 nan 0.000 0.497 168 E N 0.170 120.389 120.200 0.032 0.000 2.472 168 E HA -0.142 4.207 4.350 -0.001 0.000 0.200 168 E C 1.424 177.993 176.600 -0.052 0.000 1.046 168 E CA 1.037 57.449 56.400 0.020 0.000 0.871 168 E CB -0.518 29.218 29.700 0.060 0.000 0.806 168 E HN 0.674 nan 8.360 nan 0.000 0.533 169 S N 0.614 116.233 115.700 -0.135 0.000 2.469 169 S HA -0.151 4.319 4.470 -0.001 0.000 0.238 169 S C 0.608 174.888 174.600 -0.534 0.000 0.998 169 S CA 0.979 58.974 58.200 -0.340 0.000 0.957 169 S CB -0.476 62.460 63.200 -0.440 0.000 0.764 169 S HN 0.524 nan 8.310 nan 0.000 0.514 170 H N 0.630 119.704 119.070 0.006 0.000 2.676 170 H HA 0.324 4.879 4.556 -0.001 0.000 0.238 170 H C 1.182 176.512 175.328 0.004 0.000 1.276 170 H CA -0.408 55.642 56.048 0.004 0.000 0.983 170 H CB 0.360 30.129 29.762 0.011 0.000 2.000 170 H HN 0.468 nan 8.280 nan 0.000 0.584 171 K N 0.347 120.779 120.400 0.053 0.000 2.211 171 K HA -0.218 4.101 4.320 -0.001 0.000 0.204 171 K C 1.542 178.167 176.600 0.043 0.000 1.047 171 K CA 1.730 58.041 56.287 0.041 0.000 0.935 171 K CB 0.389 32.891 32.500 0.003 0.000 0.728 171 K HN 0.169 nan 8.250 nan 0.000 0.452 172 E N 1.571 121.797 120.200 0.043 0.000 2.001 172 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 172 E C 1.895 178.524 176.600 0.048 0.000 1.002 172 E CA 1.273 57.694 56.400 0.036 0.000 0.819 172 E CB -0.489 29.229 29.700 0.031 0.000 0.769 172 E HN 0.284 nan 8.360 nan 0.000 0.454 173 L N 0.677 121.942 121.223 0.070 0.000 1.944 173 L HA -0.195 4.145 4.340 -0.001 0.000 0.218 173 L C 2.371 179.270 176.870 0.048 0.000 1.075 173 L CA 2.071 56.943 54.840 0.052 0.000 0.767 173 L CB -1.137 40.947 42.059 0.043 0.000 0.890 173 L HN 0.388 nan 8.230 nan 0.000 0.434 174 L N -0.384 120.875 121.223 0.062 0.000 2.089 174 L HA -0.271 4.069 4.340 -0.001 0.000 0.213 174 L C 2.680 179.584 176.870 0.056 0.000 1.079 174 L CA 1.430 56.306 54.840 0.061 0.000 0.758 174 L CB -1.154 40.947 42.059 0.070 0.000 0.891 174 L HN 0.506 nan 8.230 nan 0.000 0.433 175 A N -0.024 122.825 122.820 0.048 0.000 1.902 175 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 175 A C 2.434 180.038 177.584 0.033 0.000 1.181 175 A CA 1.945 54.004 52.037 0.038 0.000 0.623 175 A CB -0.421 18.596 19.000 0.028 0.000 0.818 175 A HN 0.360 nan 8.150 nan 0.000 0.443 176 K N -0.178 120.240 120.400 0.031 0.000 2.002 176 K HA -0.083 4.237 4.320 -0.001 0.000 0.209 176 K C 1.915 178.531 176.600 0.028 0.000 1.048 176 K CA 1.492 57.794 56.287 0.025 0.000 0.930 176 K CB -0.378 32.136 32.500 0.022 0.000 0.714 176 K HN 0.454 nan 8.250 nan 0.000 0.438 177 L N 0.510 121.754 121.223 0.035 0.000 2.081 177 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 177 L C 2.636 179.532 176.870 0.043 0.000 1.080 177 L CA 1.453 56.316 54.840 0.038 0.000 0.754 177 L CB -0.587 41.503 42.059 0.051 0.000 0.893 177 L HN 0.360 nan 8.230 nan 0.000 0.433 178 A N -0.585 122.269 122.820 0.056 0.000 1.897 178 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 178 A C 2.273 179.880 177.584 0.038 0.000 1.181 178 A CA 1.281 53.356 52.037 0.063 0.000 0.620 178 A CB -0.582 18.465 19.000 0.078 0.000 0.821 178 A HN 0.188 nan 8.150 nan 0.000 0.443 179 V N 0.129 120.059 119.914 0.027 0.000 2.427 179 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 179 V C 2.446 178.548 176.094 0.013 0.000 1.051 179 V CA 2.206 64.514 62.300 0.014 0.000 1.048 179 V CB -0.739 31.088 31.823 0.007 0.000 0.666 179 V HN 0.760 nan 8.190 nan 0.000 0.456 180 E N 0.746 120.956 120.200 0.016 0.000 2.007 180 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 180 E C 2.291 178.897 176.600 0.010 0.000 0.999 180 E CA 1.478 57.886 56.400 0.014 0.000 0.811 180 E CB -0.349 29.360 29.700 0.014 0.000 0.762 180 E HN 0.487 nan 8.360 nan 0.000 0.450 181 A N 0.470 123.291 122.820 0.002 0.000 1.997 181 A HA -0.195 4.124 4.320 -0.001 0.000 0.221 181 A C 2.337 179.914 177.584 -0.012 0.000 1.172 181 A CA 1.862 53.888 52.037 -0.018 0.000 0.645 181 A CB -0.623 18.351 19.000 -0.042 0.000 0.813 181 A HN 0.271 nan 8.150 nan 0.000 0.454 182 V N -0.605 119.312 119.914 0.006 0.000 2.788 182 V HA -0.136 3.984 4.120 -0.001 0.000 0.251 182 V C 2.239 178.357 176.094 0.039 0.000 1.068 182 V CA 1.857 64.168 62.300 0.018 0.000 1.090 182 V CB -0.482 31.353 31.823 0.021 0.000 0.710 182 V HN 0.520 nan 8.190 nan 0.000 0.467 183 K N -0.037 120.385 120.400 0.037 0.000 2.148 183 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 183 K C 2.168 178.809 176.600 0.068 0.000 1.050 183 K CA 1.206 57.532 56.287 0.066 0.000 0.942 183 K CB -0.069 32.459 32.500 0.048 0.000 0.724 183 K HN 0.332 nan 8.250 nan 0.000 0.446 184 Q N 1.216 121.037 119.800 0.036 0.000 1.890 184 Q HA -0.141 4.198 4.340 -0.001 0.000 0.208 184 Q C 2.031 178.044 176.000 0.022 0.000 0.982 184 Q CA 2.201 58.018 55.803 0.024 0.000 0.856 184 Q CB -0.574 28.167 28.738 0.005 0.000 0.915 184 Q HN 0.169 nan 8.270 nan 0.000 0.427 185 V N -0.568 119.350 119.914 0.007 0.000 2.660 185 V HA 0.004 4.124 4.120 -0.001 0.000 0.257 185 V C 1.117 177.223 176.094 0.020 0.000 1.088 185 V CA 0.846 63.147 62.300 0.001 0.000 1.106 185 V CB -2.126 29.686 31.823 -0.018 0.000 0.686 185 V HN 0.455 nan 8.190 nan 0.000 0.481 186 A N 0.497 123.348 122.820 0.052 0.000 2.586 186 A HA 0.327 4.647 4.320 -0.001 0.000 0.231 186 A C 0.224 177.833 177.584 0.043 0.000 1.055 186 A CA 0.625 52.718 52.037 0.094 0.000 0.756 186 A CB -0.069 19.058 19.000 0.212 0.000 0.988 186 A HN 0.757 nan 8.150 nan 0.000 0.509 187 E N -0.050 120.161 120.200 0.019 0.000 2.314 187 E HA 0.615 4.965 4.350 -0.001 0.000 0.272 187 E C -0.902 175.618 176.600 -0.134 0.000 0.884 187 E CA -0.555 55.811 56.400 -0.056 0.000 0.753 187 E CB 1.375 31.056 29.700 -0.031 0.000 1.213 187 E HN 0.556 nan 8.360 nan 0.000 0.432 188 K N 3.551 123.818 120.400 -0.221 0.000 2.670 188 K HA 0.200 4.519 4.320 -0.001 0.000 0.274 188 K C -0.949 175.531 176.600 -0.201 0.000 1.068 188 K CA -0.359 55.755 56.287 -0.289 0.000 0.967 188 K CB 0.398 32.474 32.500 -0.707 0.000 1.297 188 K HN 0.431 nan 8.250 nan 0.000 0.477 189 K N 1.694 122.023 120.400 -0.119 0.000 2.529 189 K HA 0.115 4.435 4.320 -0.001 0.000 0.215 189 K C 0.182 176.747 176.600 -0.059 0.000 1.286 189 K CA 0.436 56.673 56.287 -0.083 0.000 0.997 189 K CB 0.331 32.795 32.500 -0.060 0.000 1.063 189 K HN 0.476 nan 8.250 nan 0.000 0.590 190 D N 0.509 120.878 120.400 -0.052 0.000 2.342 190 D HA 0.208 4.847 4.640 -0.001 0.000 0.221 190 D C 0.933 177.218 176.300 -0.024 0.000 1.101 190 D CA 0.486 54.468 54.000 -0.030 0.000 0.837 190 D CB 0.699 41.488 40.800 -0.018 0.000 0.938 190 D HN 0.392 nan 8.370 nan 0.000 0.508 191 G N 1.155 109.931 108.800 -0.041 0.000 3.211 191 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.206 191 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.206 191 G C 0.215 175.110 174.900 -0.009 0.000 1.418 191 G CA -0.384 44.703 45.100 -0.022 0.000 0.958 191 G HN 0.300 nan 8.290 nan 0.000 0.567 192 K N 0.235 120.648 120.400 0.021 0.000 2.106 192 K HA 0.611 4.930 4.320 -0.001 0.000 0.246 192 K C -0.429 176.221 176.600 0.085 0.000 0.987 192 K CA -0.726 55.623 56.287 0.103 0.000 0.904 192 K CB 1.041 33.602 32.500 0.102 0.000 1.071 192 K HN 0.225 nan 8.250 nan 0.000 0.453 193 Y N 0.096 120.397 120.300 0.002 0.000 2.330 193 Y HA 0.189 4.738 4.550 -0.001 0.000 0.341 193 Y C 0.289 176.190 175.900 0.002 0.000 1.278 193 Y CA -0.268 57.834 58.100 0.002 0.000 1.453 193 Y CB 0.788 39.250 38.460 0.003 0.000 1.342 193 Y HN 0.055 nan 8.280 nan 0.000 0.590 194 V N 2.483 122.491 119.914 0.156 0.000 2.610 194 V HA 0.237 4.357 4.120 -0.001 0.000 0.288 194 V C -1.096 175.047 176.094 0.081 0.000 1.055 194 V CA -0.912 61.441 62.300 0.088 0.000 0.902 194 V CB 1.400 33.247 31.823 0.039 0.000 1.030 194 V HN 0.490 nan 8.190 nan 0.000 0.448 195 V N 3.102 123.063 119.914 0.079 0.000 2.532 195 V HA 0.532 4.652 4.120 -0.001 0.000 0.295 195 V C -0.168 175.948 176.094 0.037 0.000 1.041 195 V CA -0.375 61.962 62.300 0.061 0.000 0.926 195 V CB 2.044 33.904 31.823 0.061 0.000 0.992 195 V HN 0.893 nan 8.190 nan 0.000 0.457 196 D N 3.918 124.332 120.400 0.024 0.000 2.438 196 D HA 0.275 4.914 4.640 -0.001 0.000 0.257 196 D C 0.873 177.177 176.300 0.008 0.000 1.148 196 D CA -0.360 53.648 54.000 0.014 0.000 0.902 196 D CB 1.309 42.112 40.800 0.006 0.000 1.062 196 D HN 0.471 nan 8.370 nan 0.000 0.518 197 L N 1.780 123.013 121.223 0.017 0.000 2.551 197 L HA -0.115 4.225 4.340 -0.001 0.000 0.230 197 L C 1.417 178.287 176.870 0.000 0.000 1.163 197 L CA 0.606 55.455 54.840 0.016 0.000 0.826 197 L CB -0.119 41.968 42.059 0.047 0.000 0.943 197 L HN 0.268 nan 8.230 nan 0.000 0.452 198 D N 0.180 120.579 120.400 -0.002 0.000 2.350 198 D HA -0.101 4.538 4.640 -0.001 0.000 0.216 198 D C 1.271 177.547 176.300 -0.040 0.000 0.968 198 D CA 0.723 54.716 54.000 -0.012 0.000 0.894 198 D CB -0.070 40.725 40.800 -0.008 0.000 0.909 198 D HN 0.393 nan 8.370 nan 0.000 0.520 199 N N 0.419 119.091 118.700 -0.047 0.000 2.370 199 N HA 0.082 4.821 4.740 -0.001 0.000 0.198 199 N C 0.053 175.498 175.510 -0.108 0.000 1.156 199 N CA 0.160 53.171 53.050 -0.065 0.000 0.839 199 N CB 0.955 39.415 38.487 -0.045 0.000 0.989 199 N HN 0.277 nan 8.380 nan 0.000 0.468 200 I N 0.988 121.468 120.570 -0.151 0.000 2.495 200 I HA 0.151 4.321 4.170 -0.001 0.000 0.277 200 I C 0.093 175.956 176.117 -0.423 0.000 1.045 200 I CA -0.653 60.474 61.300 -0.288 0.000 1.135 200 I CB 1.361 39.172 38.000 -0.316 0.000 1.241 200 I HN -0.230 nan 8.210 nan 0.000 0.469 201 K N 6.007 126.196 120.400 -0.351 0.000 2.174 201 K HA 0.497 4.817 4.320 -0.001 0.000 0.275 201 K C -1.352 174.995 176.600 -0.421 0.000 1.015 201 K CA -0.187 55.931 56.287 -0.282 0.000 0.933 201 K CB 0.919 33.321 32.500 -0.164 0.000 1.025 201 K HN 0.269 nan 8.250 nan 0.000 0.463 202 F N 2.187 122.115 119.950 -0.037 0.000 2.444 202 F HA 0.237 4.763 4.527 -0.001 0.000 0.342 202 F C -0.066 175.709 175.800 -0.041 0.000 1.121 202 F CA -0.734 57.247 58.000 -0.032 0.000 0.997 202 F CB 1.869 40.855 39.000 -0.024 0.000 1.130 202 F HN 0.538 nan 8.300 nan 0.000 0.454 203 E N 3.763 124.041 120.200 0.130 0.000 2.155 203 E HA 0.365 4.715 4.350 -0.001 0.000 0.264 203 E C -1.411 175.230 176.600 0.067 0.000 0.886 203 E CA -0.680 55.749 56.400 0.049 0.000 0.752 203 E CB 0.939 30.624 29.700 -0.024 0.000 1.133 203 E HN 0.422 nan 8.360 nan 0.000 0.414 204 K N 3.648 124.076 120.400 0.046 0.000 2.244 204 K HA 0.531 4.851 4.320 -0.001 0.000 0.260 204 K C -0.692 175.924 176.600 0.026 0.000 0.951 204 K CA -1.031 55.278 56.287 0.036 0.000 0.826 204 K CB 1.502 34.012 32.500 0.017 0.000 1.108 204 K HN 0.134 nan 8.250 nan 0.000 0.433 205 K N 1.711 122.131 120.400 0.033 0.000 2.535 205 K HA 0.382 4.701 4.320 -0.001 0.000 0.250 205 K C -1.082 175.538 176.600 0.033 0.000 0.948 205 K CA -0.564 55.744 56.287 0.034 0.000 0.796 205 K CB 2.178 34.709 32.500 0.052 0.000 1.216 205 K HN 0.817 nan 8.250 nan 0.000 0.432 206 A N 1.275 124.113 122.820 0.029 0.000 2.386 206 A HA 0.702 5.021 4.320 -0.001 0.000 0.248 206 A C 0.484 178.086 177.584 0.029 0.000 1.082 206 A CA 0.966 53.020 52.037 0.029 0.000 0.789 206 A CB 0.062 19.081 19.000 0.030 0.000 1.025 206 A HN 0.890 nan 8.150 nan 0.000 0.490 207 G N 0.219 109.035 108.800 0.027 0.000 2.539 207 G HA2 0.432 4.392 3.960 -0.001 0.000 0.686 207 G HA3 0.432 4.392 3.960 -0.001 0.000 0.686 207 G C -0.498 174.413 174.900 0.019 0.000 1.258 207 G CA -0.106 45.008 45.100 0.023 0.000 0.846 207 G HN 1.659 nan 8.290 nan 0.000 0.647 208 E N -2.158 118.050 120.200 0.015 0.000 6.884 208 E HA -0.010 4.339 4.350 -0.001 0.000 0.172 208 E C 0.714 177.317 176.600 0.004 0.000 1.455 208 E CA 1.477 57.881 56.400 0.008 0.000 2.484 208 E CB -1.313 28.390 29.700 0.005 0.000 1.770 208 E HN 2.100 nan 8.360 nan 0.000 0.475 209 G N -1.085 107.709 108.800 -0.011 0.000 2.568 209 G HA2 0.494 4.454 3.960 -0.001 0.000 0.313 209 G HA3 0.494 4.454 3.960 -0.001 0.000 0.313 209 G C 0.640 175.490 174.900 -0.084 0.000 1.227 209 G CA -0.112 44.974 45.100 -0.024 0.000 0.979 209 G HN 0.254 nan 8.290 nan 0.000 0.486 210 V N 0.803 120.618 119.914 -0.165 0.000 3.383 210 V HA -0.053 4.067 4.120 -0.001 0.000 0.272 210 V C 2.106 177.974 176.094 -0.377 0.000 1.181 210 V CA 1.223 63.355 62.300 -0.280 0.000 1.171 210 V CB -0.492 31.100 31.823 -0.384 0.000 0.800 210 V HN 0.625 nan 8.190 nan 0.000 0.515 211 E N 0.394 120.427 120.200 -0.279 0.000 2.158 211 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 211 E C 1.847 178.395 176.600 -0.086 0.000 0.982 211 E CA 0.583 56.877 56.400 -0.176 0.000 0.823 211 E CB -0.046 29.606 29.700 -0.081 0.000 0.766 211 E HN 0.643 nan 8.360 nan 0.000 0.468 212 E N 0.875 121.038 120.200 -0.063 0.000 2.494 212 E HA 0.067 4.417 4.350 -0.001 0.000 0.193 212 E C 0.136 176.728 176.600 -0.013 0.000 1.074 212 E CA -0.009 56.375 56.400 -0.027 0.000 0.867 212 E CB -0.164 29.528 29.700 -0.014 0.000 0.924 212 E HN -0.117 nan 8.360 nan 0.000 0.502 213 S N 2.196 117.878 115.700 -0.030 0.000 2.516 213 S HA 0.115 4.585 4.470 -0.001 0.000 0.282 213 S C 0.370 174.978 174.600 0.013 0.000 1.286 213 S CA -0.079 58.120 58.200 -0.000 0.000 1.066 213 S CB 0.336 63.529 63.200 -0.012 0.000 0.884 213 S HN 0.249 nan 8.310 nan 0.000 0.491 214 E N 1.645 121.866 120.200 0.035 0.000 2.392 214 E HA 0.594 4.943 4.350 -0.001 0.000 0.269 214 E C -1.301 175.323 176.600 0.040 0.000 0.924 214 E CA -1.146 55.274 56.400 0.034 0.000 0.784 214 E CB 0.987 30.709 29.700 0.037 0.000 1.292 214 E HN 0.320 nan 8.360 nan 0.000 0.447 215 L N 1.897 123.137 121.223 0.028 0.000 2.321 215 L HA 0.281 4.621 4.340 -0.001 0.000 0.272 215 L C -1.229 175.651 176.870 0.016 0.000 1.050 215 L CA -0.729 54.119 54.840 0.014 0.000 0.893 215 L CB 1.094 43.156 42.059 0.006 0.000 1.272 215 L HN 0.485 nan 8.230 nan 0.000 0.435 216 V N 5.902 125.831 119.914 0.025 0.000 2.425 216 V HA 0.104 4.224 4.120 -0.001 0.000 0.276 216 V C 1.119 177.215 176.094 0.003 0.000 1.017 216 V CA 0.045 62.369 62.300 0.040 0.000 1.062 216 V CB -0.388 31.476 31.823 0.069 0.000 0.997 216 V HN 0.612 nan 8.190 nan 0.000 0.476 217 R N 4.572 125.076 120.500 0.005 0.000 4.154 217 R HA 0.435 4.775 4.340 -0.001 0.000 0.186 217 R C 0.866 177.156 176.300 -0.016 0.000 1.750 217 R CA 0.390 56.484 56.100 -0.009 0.000 1.431 217 R CB 0.087 30.386 30.300 -0.002 0.000 1.383 217 R HN 0.956 nan 8.270 nan 0.000 0.788 218 G N -0.695 108.089 108.800 -0.027 0.000 2.623 218 G HA2 0.235 4.195 3.960 -0.001 0.000 0.085 218 G HA3 0.235 4.195 3.960 -0.001 0.000 0.085 218 G C -1.424 173.437 174.900 -0.065 0.000 1.116 218 G CA -0.338 44.740 45.100 -0.037 0.000 1.200 218 G HN 0.109 nan 8.290 nan 0.000 0.556 219 V N -0.076 119.792 119.914 -0.078 0.000 2.969 219 V HA 0.604 4.723 4.120 -0.001 0.000 0.304 219 V C -0.818 175.162 176.094 -0.190 0.000 1.192 219 V CA -0.603 61.615 62.300 -0.136 0.000 0.962 219 V CB 1.977 33.702 31.823 -0.163 0.000 1.045 219 V HN 0.709 nan 8.190 nan 0.000 0.428 220 V N 5.425 125.180 119.914 -0.265 0.000 2.417 220 V HA 0.578 4.697 4.120 -0.001 0.000 0.291 220 V C -0.315 175.581 176.094 -0.330 0.000 1.024 220 V CA -0.397 61.632 62.300 -0.452 0.000 0.861 220 V CB 1.691 33.144 31.823 -0.617 0.000 0.985 220 V HN 0.648 nan 8.190 nan 0.000 0.436 221 I N 3.026 123.415 120.570 -0.301 0.000 2.433 221 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 221 I C -0.328 175.704 176.117 -0.141 0.000 1.001 221 I CA -0.418 60.760 61.300 -0.204 0.000 1.119 221 I CB 2.159 40.033 38.000 -0.211 0.000 1.289 221 I HN 0.571 nan 8.210 nan 0.000 0.438 222 D N 6.324 126.663 120.400 -0.102 0.000 2.994 222 D HA 0.175 4.814 4.640 -0.001 0.000 0.240 222 D C -0.278 176.012 176.300 -0.018 0.000 1.195 222 D CA 0.309 54.275 54.000 -0.057 0.000 0.957 222 D CB 0.231 41.002 40.800 -0.048 0.000 1.105 222 D HN 0.227 nan 8.370 nan 0.000 0.477 223 K N 0.525 120.928 120.400 0.006 0.000 2.372 223 K HA 0.503 4.823 4.320 -0.001 0.000 0.251 223 K C -0.216 176.421 176.600 0.061 0.000 1.055 223 K CA -0.795 55.515 56.287 0.039 0.000 0.879 223 K CB 2.082 34.620 32.500 0.064 0.000 1.384 223 K HN 0.186 nan 8.250 nan 0.000 0.465 224 E N -0.773 119.468 120.200 0.069 0.000 2.433 224 E HA 0.370 4.720 4.350 -0.001 0.000 0.273 224 E C -0.791 175.851 176.600 0.070 0.000 0.950 224 E CA -1.081 55.361 56.400 0.070 0.000 0.796 224 E CB 1.171 30.902 29.700 0.052 0.000 1.330 224 E HN 0.030 nan 8.360 nan 0.000 0.455 225 V N 2.190 122.139 119.914 0.060 0.000 2.458 225 V HA -0.099 4.021 4.120 -0.001 0.000 0.287 225 V C 1.430 177.556 176.094 0.053 0.000 1.009 225 V CA 0.322 62.650 62.300 0.048 0.000 1.091 225 V CB 0.892 32.739 31.823 0.040 0.000 0.960 225 V HN 0.718 nan 8.190 nan 0.000 0.476 226 V N 4.969 124.921 119.914 0.062 0.000 2.453 226 V HA -0.158 3.962 4.120 -0.001 0.000 0.252 226 V C 1.015 177.170 176.094 0.102 0.000 1.068 226 V CA 1.897 64.242 62.300 0.075 0.000 1.070 226 V CB -0.335 31.535 31.823 0.079 0.000 0.664 226 V HN 0.953 nan 8.190 nan 0.000 0.461 227 H N -1.310 117.765 119.070 0.007 0.000 2.572 227 H HA 0.352 4.908 4.556 -0.001 0.000 0.359 227 H C -1.965 173.362 175.328 -0.002 0.000 1.134 227 H CA -1.657 54.393 56.048 0.004 0.000 1.187 227 H CB 2.357 32.119 29.762 -0.001 0.000 1.597 227 H HN -0.003 nan 8.280 nan 0.000 0.524 228 P HA -0.125 nan 4.420 nan 0.000 0.214 228 P C 1.166 178.483 177.300 0.028 0.000 1.163 228 P CA 1.200 64.216 63.100 -0.140 0.000 0.889 228 P CB 0.360 31.910 31.700 -0.249 0.000 0.790 229 R N -1.242 119.371 120.500 0.188 0.000 2.339 229 R HA 0.134 4.473 4.340 -0.001 0.000 0.199 229 R C 0.948 177.321 176.300 0.122 0.000 1.018 229 R CA 0.433 56.637 56.100 0.173 0.000 1.036 229 R CB -0.889 29.525 30.300 0.191 0.000 0.899 229 R HN 0.386 nan 8.270 nan 0.000 0.473 230 M N 0.816 120.502 119.600 0.143 0.000 2.291 230 M HA 0.252 4.732 4.480 -0.001 0.000 0.324 230 M C -2.066 174.257 176.300 0.038 0.000 1.148 230 M CA -1.826 53.512 55.300 0.064 0.000 1.104 230 M CB 0.470 33.108 32.600 0.063 0.000 1.483 230 M HN -0.332 nan 8.290 nan 0.000 0.467 231 P HA 0.044 nan 4.420 nan 0.000 0.267 231 P C -0.390 176.919 177.300 0.015 0.000 1.205 231 P CA 0.015 63.124 63.100 0.014 0.000 0.765 231 P CB 0.451 32.156 31.700 0.007 0.000 0.828 232 K N 2.376 122.787 120.400 0.018 0.000 2.417 232 K HA 0.126 4.446 4.320 -0.001 0.000 0.196 232 K C 0.525 177.140 176.600 0.026 0.000 1.023 232 K CA 0.291 56.593 56.287 0.024 0.000 1.122 232 K CB 0.379 32.894 32.500 0.025 0.000 0.850 232 K HN 0.441 nan 8.250 nan 0.000 0.521 233 R N -0.156 120.355 120.500 0.018 0.000 2.563 233 R HA 0.246 4.585 4.340 -0.001 0.000 0.262 233 R C -1.941 174.367 176.300 0.014 0.000 1.128 233 R CA -0.295 55.816 56.100 0.018 0.000 0.969 233 R CB 1.398 31.706 30.300 0.013 0.000 1.251 233 R HN -0.195 nan 8.270 nan 0.000 0.442 234 V N 4.428 124.350 119.914 0.014 0.000 2.487 234 V HA 0.254 4.374 4.120 -0.001 0.000 0.298 234 V C 0.607 176.714 176.094 0.023 0.000 1.028 234 V CA -0.691 61.618 62.300 0.015 0.000 0.860 234 V CB 1.771 33.598 31.823 0.006 0.000 0.991 234 V HN 0.829 nan 8.190 nan 0.000 0.427 235 E N 2.548 122.767 120.200 0.032 0.000 1.997 235 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 235 E C 0.373 177.015 176.600 0.071 0.000 0.990 235 E CA 1.099 57.525 56.400 0.043 0.000 0.845 235 E CB 0.017 29.744 29.700 0.045 0.000 0.795 235 E HN 0.585 nan 8.360 nan 0.000 0.479 236 N N 1.168 119.932 118.700 0.107 0.000 2.955 236 N HA 0.299 5.039 4.740 -0.001 0.000 0.242 236 N C -0.895 174.732 175.510 0.196 0.000 1.123 236 N CA -0.023 53.156 53.050 0.215 0.000 0.949 236 N CB 1.183 39.811 38.487 0.235 0.000 1.214 236 N HN 0.063 nan 8.380 nan 0.000 0.504 237 A N 2.126 125.022 122.820 0.126 0.000 2.477 237 A HA 0.159 4.479 4.320 -0.001 0.000 0.246 237 A C 0.319 177.997 177.584 0.156 0.000 1.078 237 A CA 0.153 52.243 52.037 0.088 0.000 0.770 237 A CB 0.427 19.437 19.000 0.016 0.000 1.011 237 A HN 0.408 nan 8.150 nan 0.000 0.494 238 K N 2.719 123.182 120.400 0.105 0.000 2.449 238 K HA 0.471 4.791 4.320 -0.001 0.000 0.257 238 K C -1.276 175.357 176.600 0.054 0.000 0.989 238 K CA 0.049 56.397 56.287 0.102 0.000 0.916 238 K CB 1.357 33.900 32.500 0.071 0.000 1.136 238 K HN 0.645 nan 8.250 nan 0.000 0.439 239 I N 2.136 122.746 120.570 0.066 0.000 2.385 239 I HA 0.339 4.509 4.170 -0.001 0.000 0.294 239 I C -0.022 176.130 176.117 0.057 0.000 0.988 239 I CA -0.548 60.782 61.300 0.050 0.000 1.265 239 I CB 1.747 39.812 38.000 0.108 0.000 1.388 239 I HN 0.543 nan 8.210 nan 0.000 0.480 240 A N 6.913 129.753 122.820 0.034 0.000 2.318 240 A HA 0.745 5.064 4.320 -0.001 0.000 0.317 240 A C -1.044 176.592 177.584 0.086 0.000 1.159 240 A CA -0.467 51.594 52.037 0.041 0.000 0.799 240 A CB 0.732 19.734 19.000 0.005 0.000 1.194 240 A HN 0.483 nan 8.150 nan 0.000 0.479 241 L N 4.423 125.701 121.223 0.092 0.000 2.297 241 L HA 0.382 4.721 4.340 -0.001 0.000 0.277 241 L C -0.582 176.327 176.870 0.064 0.000 1.040 241 L CA -0.270 54.637 54.840 0.111 0.000 0.867 241 L CB 0.610 42.721 42.059 0.086 0.000 1.244 241 L HN 0.488 nan 8.230 nan 0.000 0.433 242 I N 3.268 123.877 120.570 0.065 0.000 2.328 242 I HA 0.231 4.401 4.170 -0.001 0.000 0.287 242 I C 0.565 176.702 176.117 0.034 0.000 1.012 242 I CA -0.343 60.978 61.300 0.035 0.000 1.195 242 I CB 1.278 39.292 38.000 0.022 0.000 1.350 242 I HN 0.423 nan 8.210 nan 0.000 0.464 243 N N 6.591 125.303 118.700 0.020 0.000 3.322 243 N HA 0.166 4.906 4.740 -0.001 0.000 0.290 243 N C -0.483 175.032 175.510 0.009 0.000 1.297 243 N CA 0.136 53.196 53.050 0.016 0.000 1.167 243 N CB 0.289 38.782 38.487 0.009 0.000 1.434 243 N HN 0.704 nan 8.380 nan 0.000 0.526 244 E N 0.051 120.258 120.200 0.012 0.000 2.375 244 E HA 0.529 4.879 4.350 -0.001 0.000 0.280 244 E C -1.571 175.038 176.600 0.014 0.000 0.972 244 E CA -0.896 55.509 56.400 0.007 0.000 0.782 244 E CB 1.280 30.979 29.700 -0.003 0.000 1.229 244 E HN 0.270 nan 8.360 nan 0.000 0.439 245 A N 3.538 126.367 122.820 0.015 0.000 2.354 245 A HA 0.353 4.673 4.320 -0.001 0.000 0.281 245 A C -0.401 177.197 177.584 0.024 0.000 1.174 245 A CA -0.347 51.703 52.037 0.021 0.000 0.828 245 A CB 0.103 19.114 19.000 0.020 0.000 1.099 245 A HN 0.462 nan 8.150 nan 0.000 0.516 246 L N 3.958 125.199 121.223 0.031 0.000 2.437 246 L HA 0.220 4.559 4.340 -0.001 0.000 0.243 246 L C 0.587 177.484 176.870 0.046 0.000 1.346 246 L CA 0.752 55.614 54.840 0.038 0.000 1.233 246 L CB -1.172 40.912 42.059 0.041 0.000 1.436 246 L HN 0.844 nan 8.230 nan 0.000 0.416 247 E N -0.817 119.407 120.200 0.041 0.000 2.430 247 E HA 0.339 4.689 4.350 -0.001 0.000 0.279 247 E C -0.841 175.782 176.600 0.039 0.000 1.003 247 E CA -1.146 55.280 56.400 0.043 0.000 0.801 247 E CB 1.368 31.090 29.700 0.036 0.000 1.313 247 E HN -0.207 nan 8.360 nan 0.000 0.459 248 V N 2.386 122.325 119.914 0.042 0.000 2.568 248 V HA -0.096 4.023 4.120 -0.001 0.000 0.270 248 V C 0.526 176.637 176.094 0.028 0.000 0.963 248 V CA 0.672 62.995 62.300 0.039 0.000 1.161 248 V CB -1.536 30.310 31.823 0.038 0.000 0.969 248 V HN 0.492 nan 8.190 nan 0.000 0.464 249 K N 4.756 125.172 120.400 0.027 0.000 2.380 249 K HA 0.312 4.632 4.320 -0.001 0.000 0.267 249 K C -0.045 176.566 176.600 0.018 0.000 0.990 249 K CA -0.032 56.267 56.287 0.020 0.000 0.946 249 K CB 0.685 33.196 32.500 0.018 0.000 0.937 249 K HN 0.594 nan 8.250 nan 0.000 0.491 250 K N 0.525 120.932 120.400 0.012 0.000 2.400 250 K HA 0.241 4.561 4.320 -0.001 0.000 0.246 250 K C -0.585 176.020 176.600 0.008 0.000 0.995 250 K CA -0.841 55.451 56.287 0.008 0.000 0.840 250 K CB 1.889 34.390 32.500 0.003 0.000 1.293 250 K HN 0.646 nan 8.250 nan 0.000 0.445 251 T N -1.302 113.256 114.554 0.007 0.000 2.910 251 T HA 0.118 4.467 4.350 -0.001 0.000 0.293 251 T C 0.989 175.691 174.700 0.003 0.000 1.015 251 T CA -0.548 61.556 62.100 0.006 0.000 1.094 251 T CB 1.304 70.176 68.868 0.008 0.000 0.968 251 T HN 0.558 nan 8.240 nan 0.000 0.521 252 E N 1.190 121.392 120.200 0.003 0.000 2.110 252 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 252 E C 0.617 177.218 176.600 0.001 0.000 0.988 252 E CA 0.946 57.347 56.400 0.002 0.000 0.804 252 E CB -0.338 29.364 29.700 0.002 0.000 0.745 252 E HN 0.771 nan 8.360 nan 0.000 0.458 253 T N 1.837 116.392 114.554 0.002 0.000 2.799 253 T HA 0.010 4.359 4.350 -0.001 0.000 0.296 253 T C -0.306 174.394 174.700 0.000 0.000 0.947 253 T CA -0.351 61.750 62.100 0.002 0.000 1.141 253 T CB 0.553 69.424 68.868 0.003 0.000 0.891 253 T HN 0.072 nan 8.240 nan 0.000 0.533 254 D N 2.155 122.554 120.400 -0.002 0.000 2.571 254 D HA 0.292 4.932 4.640 -0.001 0.000 0.231 254 D C -0.215 176.081 176.300 -0.006 0.000 1.133 254 D CA 0.617 54.614 54.000 -0.005 0.000 0.862 254 D CB 0.330 41.127 40.800 -0.005 0.000 1.179 254 D HN 0.736 nan 8.370 nan 0.000 0.474 255 A N 2.945 125.759 122.820 -0.011 0.000 2.606 255 A HA 0.710 5.030 4.320 -0.001 0.000 0.293 255 A C -1.080 176.487 177.584 -0.028 0.000 1.082 255 A CA -0.801 51.227 52.037 -0.014 0.000 0.685 255 A CB 1.760 20.755 19.000 -0.009 0.000 1.284 255 A HN 0.523 nan 8.150 nan 0.000 0.408 256 K N 1.152 121.530 120.400 -0.038 0.000 2.557 256 K HA 0.547 4.867 4.320 -0.001 0.000 0.261 256 K C -1.793 174.754 176.600 -0.089 0.000 0.932 256 K CA -0.592 55.657 56.287 -0.063 0.000 0.829 256 K CB 1.486 33.957 32.500 -0.048 0.000 1.358 256 K HN 0.679 nan 8.250 nan 0.000 0.430 257 I N 3.476 123.949 120.570 -0.161 0.000 2.395 257 I HA 0.164 4.333 4.170 -0.001 0.000 0.289 257 I C -0.308 175.713 176.117 -0.161 0.000 1.023 257 I CA -0.735 60.416 61.300 -0.248 0.000 1.350 257 I CB 0.929 38.581 38.000 -0.581 0.000 1.409 257 I HN 0.391 nan 8.210 nan 0.000 0.507 258 N N 7.709 126.365 118.700 -0.073 0.000 2.621 258 N HA 0.319 5.059 4.740 -0.001 0.000 0.237 258 N C -0.636 174.897 175.510 0.038 0.000 0.997 258 N CA -0.590 52.451 53.050 -0.015 0.000 0.918 258 N CB 1.394 39.887 38.487 0.010 0.000 1.122 258 N HN 0.354 nan 8.380 nan 0.000 0.510 259 I N 1.625 122.212 120.570 0.028 0.000 2.533 259 I HA -0.030 4.139 4.170 -0.001 0.000 0.284 259 I C 1.908 178.066 176.117 0.068 0.000 1.109 259 I CA 0.494 61.849 61.300 0.090 0.000 1.412 259 I CB 0.751 38.793 38.000 0.069 0.000 1.396 259 I HN 0.535 nan 8.210 nan 0.000 0.543 260 T N 0.105 114.708 114.554 0.080 0.000 2.955 260 T HA 0.256 4.605 4.350 -0.001 0.000 0.251 260 T C 0.409 175.134 174.700 0.043 0.000 1.002 260 T CA 0.380 62.511 62.100 0.052 0.000 0.970 260 T CB 0.067 68.964 68.868 0.048 0.000 1.091 260 T HN 0.547 nan 8.240 nan 0.000 0.495 261 S N 0.670 116.400 115.700 0.050 0.000 2.540 261 S HA 0.595 5.064 4.470 -0.001 0.000 0.275 261 S C -2.659 171.966 174.600 0.042 0.000 1.123 261 S CA -1.300 56.922 58.200 0.036 0.000 0.907 261 S CB 1.991 65.206 63.200 0.024 0.000 1.081 261 S HN -0.165 nan 8.310 nan 0.000 0.476 262 P HA -0.232 nan 4.420 nan 0.000 0.218 262 P C 0.723 178.043 177.300 0.033 0.000 1.152 262 P CA 2.096 65.214 63.100 0.031 0.000 0.857 262 P CB -0.292 31.420 31.700 0.021 0.000 0.787 263 D N -1.327 119.086 120.400 0.021 0.000 2.351 263 D HA -0.185 4.454 4.640 -0.001 0.000 0.216 263 D C 1.646 177.953 176.300 0.012 0.000 0.968 263 D CA 0.737 54.743 54.000 0.009 0.000 0.899 263 D CB -0.807 39.988 40.800 -0.008 0.000 0.907 263 D HN 0.300 nan 8.370 nan 0.000 0.514 264 Q N 0.204 120.032 119.800 0.047 0.000 2.187 264 Q HA 0.010 4.350 4.340 -0.001 0.000 0.199 264 Q C 2.345 178.473 176.000 0.214 0.000 0.957 264 Q CA 0.505 56.369 55.803 0.102 0.000 0.857 264 Q CB -0.083 28.782 28.738 0.212 0.000 0.929 264 Q HN 0.430 nan 8.270 nan 0.000 0.453 265 L N 0.068 121.383 121.223 0.153 0.000 2.043 265 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 265 L C 2.488 179.435 176.870 0.128 0.000 1.075 265 L CA 1.015 55.938 54.840 0.138 0.000 0.752 265 L CB -0.447 41.657 42.059 0.076 0.000 0.891 265 L HN 0.321 nan 8.230 nan 0.000 0.432 266 M N -0.442 119.206 119.600 0.081 0.000 2.160 266 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 266 M C 2.754 179.081 176.300 0.045 0.000 1.073 266 M CA 1.867 57.201 55.300 0.056 0.000 1.142 266 M CB -1.099 31.517 32.600 0.027 0.000 1.358 266 M HN 0.365 nan 8.290 nan 0.000 0.422 267 S N 0.056 115.752 115.700 -0.006 0.000 2.402 267 S HA -0.155 4.315 4.470 -0.001 0.000 0.233 267 S C 1.971 176.514 174.600 -0.096 0.000 1.030 267 S CA 1.259 59.402 58.200 -0.094 0.000 1.003 267 S CB -1.111 61.964 63.200 -0.208 0.000 0.813 267 S HN 0.377 nan 8.310 nan 0.000 0.477 268 F N 0.913 120.869 119.950 0.010 0.000 2.149 268 F HA 0.143 4.670 4.527 -0.001 0.000 0.294 268 F C 2.155 177.963 175.800 0.015 0.000 1.095 268 F CA 0.359 58.365 58.000 0.011 0.000 1.276 268 F CB -0.338 38.668 39.000 0.010 0.000 1.023 268 F HN 0.146 nan 8.300 nan 0.000 0.480 269 L N 0.458 121.810 121.223 0.215 0.000 2.043 269 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 269 L C 2.143 179.073 176.870 0.100 0.000 1.075 269 L CA 1.793 56.709 54.840 0.126 0.000 0.752 269 L CB -0.960 41.151 42.059 0.087 0.000 0.891 269 L HN 0.172 nan 8.230 nan 0.000 0.432 270 E N -1.307 118.941 120.200 0.080 0.000 2.106 270 E HA -0.275 4.075 4.350 -0.001 0.000 0.192 270 E C 2.123 178.758 176.600 0.059 0.000 0.984 270 E CA 0.890 57.325 56.400 0.059 0.000 0.806 270 E CB -0.147 29.572 29.700 0.031 0.000 0.750 270 E HN 0.373 nan 8.360 nan 0.000 0.458 271 Q N 1.521 121.357 119.800 0.061 0.000 2.181 271 Q HA -0.198 4.142 4.340 -0.001 0.000 0.205 271 Q C 1.558 177.607 176.000 0.081 0.000 0.980 271 Q CA 1.628 57.467 55.803 0.059 0.000 0.862 271 Q CB 0.031 28.809 28.738 0.067 0.000 0.905 271 Q HN 0.329 nan 8.270 nan 0.000 0.429 272 E N -0.197 120.065 120.200 0.104 0.000 2.076 272 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 272 E C 1.939 178.595 176.600 0.094 0.000 0.979 272 E CA 0.897 57.353 56.400 0.094 0.000 0.807 272 E CB -0.038 29.717 29.700 0.092 0.000 0.761 272 E HN 0.536 nan 8.360 nan 0.000 0.454 273 E N 1.348 121.612 120.200 0.106 0.000 2.070 273 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 273 E C 2.101 178.773 176.600 0.119 0.000 1.004 273 E CA 0.978 57.473 56.400 0.158 0.000 0.805 273 E CB -0.111 29.692 29.700 0.172 0.000 0.744 273 E HN 0.102 nan 8.360 nan 0.000 0.451 274 K N 0.791 121.227 120.400 0.059 0.000 2.009 274 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 274 K C 2.278 178.878 176.600 0.001 0.000 1.049 274 K CA 1.476 57.764 56.287 0.001 0.000 0.929 274 K CB -0.079 32.423 32.500 0.004 0.000 0.714 274 K HN 0.070 nan 8.250 nan 0.000 0.440 275 M N 0.454 120.074 119.600 0.033 0.000 2.082 275 M HA -0.246 4.233 4.480 -0.001 0.000 0.258 275 M C 2.258 178.581 176.300 0.040 0.000 1.069 275 M CA 1.415 56.737 55.300 0.037 0.000 1.102 275 M CB -0.436 32.194 32.600 0.050 0.000 1.336 275 M HN 0.138 nan 8.290 nan 0.000 0.404 276 L N 0.460 121.722 121.223 0.065 0.000 1.989 276 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 276 L C 2.474 179.382 176.870 0.063 0.000 1.071 276 L CA 1.934 56.832 54.840 0.095 0.000 0.749 276 L CB -0.849 41.308 42.059 0.164 0.000 0.890 276 L HN 0.253 nan 8.230 nan 0.000 0.431 277 K N -0.722 119.660 120.400 -0.030 0.000 2.103 277 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 277 K C 1.574 178.068 176.600 -0.175 0.000 1.048 277 K CA 1.695 57.799 56.287 -0.306 0.000 0.930 277 K CB -0.084 31.987 32.500 -0.714 0.000 0.716 277 K HN 0.365 nan 8.250 nan 0.000 0.444 278 D N 0.287 120.632 120.400 -0.090 0.000 2.224 278 D HA -0.127 4.513 4.640 -0.001 0.000 0.205 278 D C 1.853 178.166 176.300 0.022 0.000 0.965 278 D CA 0.976 54.944 54.000 -0.052 0.000 0.852 278 D CB 0.044 40.834 40.800 -0.017 0.000 0.947 278 D HN 0.373 nan 8.370 nan 0.000 0.494 279 M N 0.158 119.780 119.600 0.038 0.000 2.123 279 M HA -0.107 4.373 4.480 -0.001 0.000 0.263 279 M C 2.303 178.621 176.300 0.029 0.000 1.069 279 M CA 0.861 56.200 55.300 0.065 0.000 1.133 279 M CB 0.013 32.639 32.600 0.043 0.000 1.356 279 M HN -0.125 nan 8.290 nan 0.000 0.415 280 V N 0.335 120.237 119.914 -0.019 0.000 2.427 280 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 280 V C 1.592 177.543 176.094 -0.238 0.000 1.051 280 V CA 1.702 63.946 62.300 -0.093 0.000 1.048 280 V CB -0.837 30.971 31.823 -0.026 0.000 0.666 280 V HN 0.380 nan 8.190 nan 0.000 0.456 281 D N -1.056 119.221 120.400 -0.204 0.000 2.117 281 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 281 D C 2.180 178.374 176.300 -0.175 0.000 0.982 281 D CA 1.112 54.966 54.000 -0.244 0.000 0.828 281 D CB -0.355 40.348 40.800 -0.161 0.000 0.967 281 D HN 0.426 nan 8.370 nan 0.000 0.464 282 H N 0.047 119.044 119.070 -0.122 0.000 2.421 282 H HA -0.014 4.541 4.556 -0.001 0.000 0.298 282 H C 2.212 177.484 175.328 -0.094 0.000 1.087 282 H CA 0.781 56.778 56.048 -0.085 0.000 1.330 282 H CB 0.057 29.784 29.762 -0.059 0.000 1.388 282 H HN 0.234 nan 8.280 nan 0.000 0.526 283 I N -0.280 120.292 120.570 0.004 0.000 2.333 283 I HA -0.130 4.039 4.170 -0.001 0.000 0.246 283 I C 2.812 178.868 176.117 -0.101 0.000 1.106 283 I CA 0.739 62.011 61.300 -0.047 0.000 1.411 283 I CB -0.285 37.673 38.000 -0.070 0.000 1.082 283 I HN 0.097 nan 8.210 nan 0.000 0.420 284 A N 0.596 123.284 122.820 -0.221 0.000 1.883 284 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 284 A C 2.196 179.717 177.584 -0.105 0.000 1.186 284 A CA 1.585 53.470 52.037 -0.253 0.000 0.624 284 A CB -0.802 17.819 19.000 -0.632 0.000 0.822 284 A HN 0.473 nan 8.150 nan 0.000 0.444 285 Q N -0.426 119.321 119.800 -0.089 0.000 2.449 285 Q HA -0.146 4.193 4.340 -0.001 0.000 0.214 285 Q C 1.740 177.734 176.000 -0.010 0.000 0.986 285 Q CA 1.604 57.385 55.803 -0.036 0.000 0.893 285 Q CB -0.471 28.239 28.738 -0.046 0.000 0.940 285 Q HN 0.918 nan 8.270 nan 0.000 0.477 286 T N -4.817 109.731 114.554 -0.009 0.000 3.065 286 T HA 0.285 4.635 4.350 -0.001 0.000 0.252 286 T C 1.328 176.031 174.700 0.005 0.000 1.099 286 T CA 0.363 62.465 62.100 0.004 0.000 1.063 286 T CB 0.687 69.560 68.868 0.008 0.000 0.948 286 T HN 0.373 nan 8.240 nan 0.000 0.506 287 G N 1.291 110.091 108.800 0.000 0.000 2.141 287 G HA2 0.007 3.967 3.960 -0.001 0.000 0.231 287 G HA3 0.007 3.967 3.960 -0.001 0.000 0.231 287 G C 0.181 175.088 174.900 0.011 0.000 0.984 287 G CA -0.268 44.838 45.100 0.010 0.000 0.660 287 G HN 1.111 nan 8.290 nan 0.000 0.525 288 A N 0.144 122.962 122.820 -0.003 0.000 2.362 288 A HA 0.628 4.948 4.320 -0.001 0.000 0.276 288 A C 1.033 178.607 177.584 -0.016 0.000 1.153 288 A CA 0.563 52.597 52.037 -0.006 0.000 0.813 288 A CB 0.199 19.189 19.000 -0.017 0.000 1.081 288 A HN 0.836 nan 8.150 nan 0.000 0.507 289 N N 1.237 119.932 118.700 -0.009 0.000 2.282 289 N HA 0.167 4.906 4.740 -0.001 0.000 0.185 289 N C -0.482 174.995 175.510 -0.055 0.000 1.099 289 N CA 0.139 53.181 53.050 -0.015 0.000 0.878 289 N CB 0.516 39.007 38.487 0.007 0.000 0.993 289 N HN 0.251 nan 8.380 nan 0.000 0.481 290 V N 1.098 120.961 119.914 -0.086 0.000 2.531 290 V HA 0.501 4.620 4.120 -0.001 0.000 0.301 290 V C -0.956 174.996 176.094 -0.238 0.000 1.034 290 V CA -0.900 61.285 62.300 -0.192 0.000 0.865 290 V CB 2.201 33.906 31.823 -0.198 0.000 0.995 290 V HN -0.076 nan 8.190 nan 0.000 0.424 291 V N 4.994 124.715 119.914 -0.323 0.000 2.531 291 V HA 0.549 4.668 4.120 -0.001 0.000 0.301 291 V C -0.894 174.991 176.094 -0.347 0.000 1.034 291 V CA -0.596 61.559 62.300 -0.240 0.000 0.865 291 V CB 1.838 33.594 31.823 -0.112 0.000 0.995 291 V HN 0.689 nan 8.190 nan 0.000 0.424 292 F N 3.220 123.171 119.950 0.002 0.000 2.375 292 F HA 0.610 5.136 4.527 -0.001 0.000 0.361 292 F C -0.021 175.779 175.800 -0.001 0.000 1.117 292 F CA -0.878 57.122 58.000 -0.000 0.000 1.037 292 F CB 1.996 40.992 39.000 -0.006 0.000 1.192 292 F HN 0.234 nan 8.300 nan 0.000 0.452 293 V N 4.558 124.582 119.914 0.182 0.000 2.357 293 V HA 0.134 4.253 4.120 -0.001 0.000 0.284 293 V C 0.750 176.897 176.094 0.090 0.000 1.018 293 V CA -0.494 61.868 62.300 0.104 0.000 0.841 293 V CB 1.411 33.272 31.823 0.065 0.000 0.991 293 V HN 0.858 nan 8.190 nan 0.000 0.437 294 Q N 3.656 123.494 119.800 0.063 0.000 2.124 294 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 294 Q C 1.114 177.133 176.000 0.032 0.000 0.977 294 Q CA 1.380 57.206 55.803 0.038 0.000 0.850 294 Q CB 0.303 29.054 28.738 0.021 0.000 0.901 294 Q HN 0.631 nan 8.270 nan 0.000 0.429 295 K N -0.589 119.830 120.400 0.032 0.000 2.720 295 K HA 0.344 4.664 4.320 -0.001 0.000 0.281 295 K C 0.382 177.002 176.600 0.033 0.000 1.019 295 K CA 0.049 56.352 56.287 0.027 0.000 1.088 295 K CB -0.540 31.973 32.500 0.021 0.000 1.449 295 K HN 0.164 nan 8.250 nan 0.000 0.542 296 G N 0.175 108.993 108.800 0.030 0.000 2.651 296 G HA2 0.447 4.407 3.960 -0.001 0.000 0.260 296 G HA3 0.447 4.407 3.960 -0.001 0.000 0.260 296 G C -0.379 174.544 174.900 0.039 0.000 1.216 296 G CA -0.483 44.637 45.100 0.034 0.000 0.913 296 G HN 0.355 nan 8.290 nan 0.000 0.535 297 I N 0.522 121.118 120.570 0.044 0.000 2.576 297 I HA 0.091 4.261 4.170 -0.001 0.000 0.279 297 I C -0.620 175.530 176.117 0.055 0.000 1.114 297 I CA -0.595 60.735 61.300 0.050 0.000 1.076 297 I CB 1.654 39.685 38.000 0.052 0.000 1.212 297 I HN 0.488 nan 8.210 nan 0.000 0.472 298 D N 3.430 123.864 120.400 0.055 0.000 2.405 298 D HA -0.125 4.514 4.640 -0.001 0.000 0.232 298 D C 1.050 177.389 176.300 0.065 0.000 1.240 298 D CA 0.899 54.934 54.000 0.057 0.000 0.881 298 D CB 0.956 41.793 40.800 0.062 0.000 1.222 298 D HN 0.424 nan 8.370 nan 0.000 0.482 299 D N 0.802 121.237 120.400 0.059 0.000 2.097 299 D HA -0.123 4.517 4.640 -0.001 0.000 0.195 299 D C 2.131 178.463 176.300 0.053 0.000 0.989 299 D CA 0.838 54.878 54.000 0.067 0.000 0.827 299 D CB -0.098 40.733 40.800 0.051 0.000 0.966 299 D HN 0.359 nan 8.370 nan 0.000 0.456 300 L N 0.822 122.059 121.223 0.024 0.000 2.017 300 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 300 L C 2.566 179.457 176.870 0.035 0.000 1.073 300 L CA 1.195 56.010 54.840 -0.041 0.000 0.745 300 L CB -0.485 41.579 42.059 0.009 0.000 0.894 300 L HN -0.017 nan 8.230 nan 0.000 0.432 301 A N -0.674 122.227 122.820 0.135 0.000 1.997 301 A HA -0.293 4.027 4.320 -0.001 0.000 0.221 301 A C 2.169 179.821 177.584 0.114 0.000 1.172 301 A CA 1.846 53.990 52.037 0.179 0.000 0.645 301 A CB -0.461 18.612 19.000 0.122 0.000 0.813 301 A HN 0.552 nan 8.150 nan 0.000 0.454 302 Q N -1.866 117.969 119.800 0.058 0.000 2.049 302 Q HA -0.154 4.185 4.340 -0.001 0.000 0.198 302 Q C 2.206 178.102 176.000 -0.174 0.000 0.971 302 Q CA 1.183 56.984 55.803 -0.003 0.000 0.833 302 Q CB -0.344 28.445 28.738 0.084 0.000 0.896 302 Q HN 0.898 nan 8.270 nan 0.000 0.434 303 H N -0.044 118.852 119.070 -0.289 0.000 2.319 303 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 303 H C 1.645 176.804 175.328 -0.281 0.000 1.092 303 H CA 1.760 57.558 56.048 -0.416 0.000 1.302 303 H CB -0.016 29.510 29.762 -0.392 0.000 1.373 303 H HN 0.268 nan 8.280 nan 0.000 0.497 304 Y N 0.622 121.014 120.300 0.154 0.000 2.181 304 Y HA -0.143 4.407 4.550 -0.001 0.000 0.288 304 Y C 3.045 179.085 175.900 0.234 0.000 1.146 304 Y CA 0.792 59.019 58.100 0.213 0.000 1.164 304 Y CB -0.705 37.908 38.460 0.256 0.000 0.982 304 Y HN 0.125 nan 8.280 nan 0.000 0.515 305 L N -1.026 120.329 121.223 0.221 0.000 2.131 305 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 305 L C 2.537 179.444 176.870 0.061 0.000 1.092 305 L CA 1.029 55.942 54.840 0.121 0.000 0.759 305 L CB -0.588 41.487 42.059 0.026 0.000 0.903 305 L HN 0.240 nan 8.230 nan 0.000 0.435 306 A N -0.074 122.687 122.820 -0.099 0.000 1.872 306 A HA -0.190 4.130 4.320 -0.001 0.000 0.214 306 A C 2.281 179.800 177.584 -0.107 0.000 1.187 306 A CA 1.391 53.323 52.037 -0.175 0.000 0.614 306 A CB -0.275 18.449 19.000 -0.460 0.000 0.826 306 A HN 0.273 nan 8.150 nan 0.000 0.442 307 K N -1.171 119.143 120.400 -0.143 0.000 2.074 307 K HA -0.187 4.133 4.320 -0.001 0.000 0.209 307 K C 1.460 177.998 176.600 -0.104 0.000 1.048 307 K CA 1.896 58.092 56.287 -0.151 0.000 0.926 307 K CB -0.422 31.968 32.500 -0.185 0.000 0.713 307 K HN 0.632 nan 8.250 nan 0.000 0.444 308 Y N 0.349 120.635 120.300 -0.023 0.000 2.632 308 Y HA 0.047 4.596 4.550 -0.001 0.000 0.301 308 Y C 1.314 177.200 175.900 -0.022 0.000 1.172 308 Y CA 0.605 58.698 58.100 -0.012 0.000 1.328 308 Y CB -0.207 38.253 38.460 -0.000 0.000 1.016 308 Y HN 0.252 nan 8.280 nan 0.000 0.529 309 G N 1.163 110.017 108.800 0.089 0.000 2.273 309 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.280 309 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.280 309 G C -0.114 174.812 174.900 0.044 0.000 1.047 309 G CA 0.128 45.255 45.100 0.044 0.000 0.869 309 G HN 0.388 nan 8.290 nan 0.000 0.502 310 I N -0.033 120.566 120.570 0.047 0.000 2.392 310 I HA 0.446 4.616 4.170 -0.001 0.000 0.295 310 I C 0.708 176.810 176.117 -0.024 0.000 0.985 310 I CA -0.818 60.486 61.300 0.006 0.000 1.221 310 I CB 1.792 39.789 38.000 -0.005 0.000 1.366 310 I HN 0.242 nan 8.210 nan 0.000 0.467 311 M N 6.490 126.056 119.600 -0.056 0.000 2.084 311 M HA 0.623 5.103 4.480 -0.001 0.000 0.351 311 M C -0.846 175.366 176.300 -0.146 0.000 1.240 311 M CA -0.195 55.057 55.300 -0.079 0.000 1.083 311 M CB 0.743 33.292 32.600 -0.084 0.000 1.593 311 M HN 0.728 nan 8.290 nan 0.000 0.463 312 A N 5.029 127.788 122.820 -0.101 0.000 2.365 312 A HA 0.818 5.138 4.320 -0.001 0.000 0.318 312 A C -1.365 176.183 177.584 -0.059 0.000 1.091 312 A CA -0.660 51.308 52.037 -0.115 0.000 0.763 312 A CB 1.652 20.621 19.000 -0.052 0.000 1.248 312 A HN 0.651 nan 8.150 nan 0.000 0.442 313 V N 2.308 122.194 119.914 -0.047 0.000 2.656 313 V HA 0.637 4.756 4.120 -0.001 0.000 0.307 313 V C 0.133 176.298 176.094 0.118 0.000 1.051 313 V CA -0.821 61.529 62.300 0.082 0.000 0.893 313 V CB 1.493 33.461 31.823 0.241 0.000 0.999 313 V HN 1.151 nan 8.190 nan 0.000 0.426 314 R N 2.410 122.968 120.500 0.097 0.000 2.810 314 R HA 0.806 5.146 4.340 -0.001 0.000 0.245 314 R C -0.024 176.322 176.300 0.077 0.000 1.168 314 R CA -0.963 55.186 56.100 0.083 0.000 1.096 314 R CB 0.453 30.790 30.300 0.061 0.000 1.259 314 R HN 0.353 nan 8.270 nan 0.000 0.518 315 R N -0.853 119.681 120.500 0.057 0.000 3.610 315 R HA -0.127 4.213 4.340 -0.001 0.000 0.274 315 R C -0.688 175.631 176.300 0.032 0.000 1.123 315 R CA 0.815 56.939 56.100 0.039 0.000 0.747 315 R CB -2.251 28.067 30.300 0.031 0.000 1.149 315 R HN 0.438 nan 8.270 nan 0.000 0.471 316 V N 1.044 120.984 119.914 0.044 0.000 2.655 316 V HA -0.001 4.119 4.120 -0.001 0.000 0.300 316 V C 1.212 177.294 176.094 -0.021 0.000 1.044 316 V CA -0.064 62.240 62.300 0.006 0.000 1.095 316 V CB 1.024 32.849 31.823 0.004 0.000 0.952 316 V HN 0.201 nan 8.190 nan 0.000 0.485 317 K N 3.694 124.068 120.400 -0.043 0.000 2.451 317 K HA 0.011 4.331 4.320 -0.001 0.000 0.280 317 K C 1.308 177.879 176.600 -0.048 0.000 1.020 317 K CA -0.006 56.256 56.287 -0.041 0.000 1.008 317 K CB 0.486 32.957 32.500 -0.048 0.000 0.917 317 K HN 0.609 nan 8.250 nan 0.000 0.478 318 K N 2.033 122.414 120.400 -0.032 0.000 2.127 318 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 318 K C 1.666 178.240 176.600 -0.043 0.000 1.047 318 K CA 2.229 58.498 56.287 -0.031 0.000 0.927 318 K CB -0.001 32.487 32.500 -0.020 0.000 0.716 318 K HN 0.685 nan 8.250 nan 0.000 0.450 319 S N 0.051 115.724 115.700 -0.045 0.000 2.406 319 S HA -0.116 4.354 4.470 -0.001 0.000 0.228 319 S C 1.453 176.008 174.600 -0.076 0.000 1.020 319 S CA 1.206 59.375 58.200 -0.051 0.000 0.965 319 S CB -0.113 63.061 63.200 -0.043 0.000 0.798 319 S HN 0.299 nan 8.310 nan 0.000 0.488 320 D N 1.373 121.716 120.400 -0.095 0.000 2.137 320 D HA 0.086 4.726 4.640 -0.001 0.000 0.202 320 D C 2.087 178.286 176.300 -0.169 0.000 0.970 320 D CA 0.902 54.814 54.000 -0.146 0.000 0.837 320 D CB -0.253 40.444 40.800 -0.173 0.000 0.981 320 D HN 0.240 nan 8.370 nan 0.000 0.475 321 M N 0.668 120.189 119.600 -0.132 0.000 2.082 321 M HA -0.158 4.322 4.480 -0.001 0.000 0.258 321 M C 1.894 178.143 176.300 -0.085 0.000 1.069 321 M CA 1.431 56.666 55.300 -0.109 0.000 1.102 321 M CB -1.049 31.520 32.600 -0.052 0.000 1.336 321 M HN 0.123 nan 8.290 nan 0.000 0.404 322 E N -0.173 119.985 120.200 -0.069 0.000 2.204 322 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 322 E C 2.036 178.597 176.600 -0.065 0.000 0.989 322 E CA 0.810 57.177 56.400 -0.054 0.000 0.824 322 E CB -0.039 29.635 29.700 -0.043 0.000 0.756 322 E HN 0.530 nan 8.360 nan 0.000 0.477 323 K N 0.472 120.818 120.400 -0.090 0.000 2.062 323 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 323 K C 2.151 178.688 176.600 -0.104 0.000 1.051 323 K CA 0.669 56.897 56.287 -0.098 0.000 0.941 323 K CB -0.001 32.426 32.500 -0.121 0.000 0.719 323 K HN 0.103 nan 8.250 nan 0.000 0.440 324 L N 0.649 121.790 121.223 -0.136 0.000 2.046 324 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 324 L C 2.580 179.420 176.870 -0.050 0.000 1.077 324 L CA 1.084 55.848 54.840 -0.127 0.000 0.747 324 L CB -0.554 41.375 42.059 -0.217 0.000 0.896 324 L HN 0.194 nan 8.230 nan 0.000 0.432 325 A N -0.145 122.651 122.820 -0.040 0.000 1.933 325 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 325 A C 2.320 179.896 177.584 -0.012 0.000 1.175 325 A CA 1.561 53.591 52.037 -0.012 0.000 0.628 325 A CB -0.270 18.723 19.000 -0.012 0.000 0.814 325 A HN 0.305 nan 8.150 nan 0.000 0.444 326 K N -0.826 119.558 120.400 -0.027 0.000 2.243 326 K HA 0.151 4.471 4.320 -0.001 0.000 0.201 326 K C 2.122 178.709 176.600 -0.021 0.000 1.051 326 K CA 0.750 57.024 56.287 -0.023 0.000 0.970 326 K CB -0.082 32.399 32.500 -0.032 0.000 0.755 326 K HN 0.439 nan 8.250 nan 0.000 0.465 327 A N 0.810 123.612 122.820 -0.031 0.000 1.911 327 A HA -0.080 4.240 4.320 -0.001 0.000 0.212 327 A C 2.140 179.717 177.584 -0.012 0.000 1.189 327 A CA 1.617 53.636 52.037 -0.029 0.000 0.639 327 A CB -0.507 18.463 19.000 -0.050 0.000 0.839 327 A HN 0.365 nan 8.150 nan 0.000 0.449 328 T N -4.885 109.668 114.554 -0.002 0.000 3.051 328 T HA 0.386 4.735 4.350 -0.001 0.000 0.255 328 T C 1.494 176.224 174.700 0.050 0.000 1.085 328 T CA 1.255 63.368 62.100 0.021 0.000 1.109 328 T CB 0.191 69.083 68.868 0.039 0.000 0.921 328 T HN 1.669 nan 8.240 nan 0.000 0.488 329 G N 1.325 110.147 108.800 0.036 0.000 2.176 329 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.253 329 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.253 329 G C 0.385 175.310 174.900 0.042 0.000 0.979 329 G CA 0.008 45.133 45.100 0.040 0.000 0.641 329 G HN 1.150 nan 8.290 nan 0.000 0.530 330 A N -0.204 122.644 122.820 0.047 0.000 2.366 330 A HA 0.657 4.976 4.320 -0.001 0.000 0.250 330 A C 0.506 178.109 177.584 0.032 0.000 1.099 330 A CA 0.591 52.657 52.037 0.048 0.000 0.794 330 A CB 0.387 19.426 19.000 0.066 0.000 1.056 330 A HN 0.442 nan 8.150 nan 0.000 0.499 331 K N 0.718 121.135 120.400 0.028 0.000 2.376 331 K HA 0.476 4.795 4.320 -0.001 0.000 0.257 331 K C -1.004 175.607 176.600 0.018 0.000 0.939 331 K CA -0.254 56.044 56.287 0.018 0.000 0.809 331 K CB 1.803 34.310 32.500 0.012 0.000 1.121 331 K HN 0.615 nan 8.250 nan 0.000 0.425 332 I N 2.674 123.251 120.570 0.013 0.000 2.752 332 I HA 0.021 4.191 4.170 -0.001 0.000 0.287 332 I C -0.056 176.064 176.117 0.006 0.000 1.188 332 I CA -0.231 61.077 61.300 0.013 0.000 1.427 332 I CB 0.503 38.507 38.000 0.006 0.000 1.365 332 I HN 0.169 nan 8.210 nan 0.000 0.585 333 V N 4.909 124.827 119.914 0.006 0.000 2.656 333 V HA 0.214 4.334 4.120 -0.001 0.000 0.307 333 V C 0.469 176.557 176.094 -0.009 0.000 1.051 333 V CA -0.503 61.794 62.300 -0.006 0.000 0.893 333 V CB 1.652 33.469 31.823 -0.011 0.000 0.999 333 V HN 0.841 nan 8.190 nan 0.000 0.426 334 T N 1.683 116.227 114.554 -0.015 0.000 3.009 334 T HA 0.053 4.402 4.350 -0.001 0.000 0.258 334 T C 0.744 175.428 174.700 -0.026 0.000 1.063 334 T CA 0.847 62.937 62.100 -0.016 0.000 1.139 334 T CB -0.108 68.751 68.868 -0.015 0.000 0.890 334 T HN 0.533 nan 8.240 nan 0.000 0.471 335 N N 1.522 120.197 118.700 -0.041 0.000 2.442 335 N HA 0.199 4.939 4.740 -0.001 0.000 0.274 335 N C 1.098 176.545 175.510 -0.105 0.000 1.002 335 N CA -0.315 52.694 53.050 -0.067 0.000 0.910 335 N CB 1.886 40.331 38.487 -0.070 0.000 1.244 335 N HN -0.043 nan 8.380 nan 0.000 0.492 336 V N 2.965 122.806 119.914 -0.122 0.000 2.392 336 V HA -0.196 3.923 4.120 -0.001 0.000 0.249 336 V C 1.990 177.852 176.094 -0.386 0.000 1.059 336 V CA 1.403 63.605 62.300 -0.164 0.000 1.051 336 V CB -0.646 31.113 31.823 -0.106 0.000 0.658 336 V HN 0.543 nan 8.190 nan 0.000 0.455 337 K N 0.493 120.583 120.400 -0.516 0.000 2.160 337 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 337 K C 1.280 177.626 176.600 -0.423 0.000 1.047 337 K CA 2.012 57.809 56.287 -0.817 0.000 0.930 337 K CB -0.253 32.028 32.500 -0.366 0.000 0.720 337 K HN 0.515 nan 8.250 nan 0.000 0.450 338 D N -0.197 120.073 120.400 -0.217 0.000 2.368 338 D HA 0.044 4.684 4.640 -0.001 0.000 0.218 338 D C -0.809 175.453 176.300 -0.062 0.000 1.112 338 D CA -0.154 53.787 54.000 -0.098 0.000 0.834 338 D CB 0.247 41.008 40.800 -0.064 0.000 0.953 338 D HN -0.038 nan 8.370 nan 0.000 0.505 339 L N 1.854 123.032 121.223 -0.076 0.000 2.433 339 L HA 0.259 4.599 4.340 -0.001 0.000 0.275 339 L C 0.390 177.265 176.870 0.008 0.000 1.128 339 L CA 0.310 55.134 54.840 -0.027 0.000 0.875 339 L CB 0.121 42.165 42.059 -0.025 0.000 1.171 339 L HN 0.013 nan 8.230 nan 0.000 0.463 340 T N 2.017 116.576 114.554 0.008 0.000 2.950 340 T HA 0.575 4.925 4.350 -0.001 0.000 0.288 340 T C -2.062 172.646 174.700 0.015 0.000 1.035 340 T CA -1.899 60.211 62.100 0.016 0.000 1.028 340 T CB 1.705 70.580 68.868 0.011 0.000 1.109 340 T HN 0.392 nan 8.240 nan 0.000 0.514 341 P HA 0.046 nan 4.420 nan 0.000 0.225 341 P C 0.660 177.970 177.300 0.016 0.000 1.148 341 P CA 0.676 63.785 63.100 0.015 0.000 0.779 341 P CB 0.038 31.745 31.700 0.012 0.000 0.780 342 E N -1.096 119.112 120.200 0.013 0.000 2.481 342 E HA -0.071 4.278 4.350 -0.001 0.000 0.195 342 E C 1.049 177.659 176.600 0.017 0.000 1.047 342 E CA 0.645 57.053 56.400 0.013 0.000 0.867 342 E CB -0.622 29.084 29.700 0.009 0.000 0.858 342 E HN 0.270 nan 8.360 nan 0.000 0.513 343 D N -0.347 120.063 120.400 0.017 0.000 2.327 343 D HA 0.046 4.685 4.640 -0.001 0.000 0.205 343 D C 0.514 176.831 176.300 0.029 0.000 0.989 343 D CA 0.165 54.176 54.000 0.019 0.000 0.873 343 D CB 0.254 41.061 40.800 0.012 0.000 0.955 343 D HN 0.171 nan 8.370 nan 0.000 0.515 344 L N 0.338 121.581 121.223 0.033 0.000 2.472 344 L HA 0.419 4.759 4.340 -0.001 0.000 0.260 344 L C 1.148 178.056 176.870 0.065 0.000 1.209 344 L CA -0.263 54.605 54.840 0.047 0.000 0.817 344 L CB 0.599 42.684 42.059 0.044 0.000 1.106 344 L HN -0.060 nan 8.230 nan 0.000 0.479 345 G N -0.419 108.432 108.800 0.085 0.000 2.569 345 G HA2 0.463 4.423 3.960 -0.001 0.000 0.300 345 G HA3 0.463 4.423 3.960 -0.001 0.000 0.300 345 G C -2.191 172.808 174.900 0.165 0.000 1.269 345 G CA -0.316 44.849 45.100 0.108 0.000 0.959 345 G HN 0.383 nan 8.290 nan 0.000 0.478 346 Y N 0.463 120.782 120.300 0.031 0.000 2.387 346 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 346 Y C -0.180 175.743 175.900 0.039 0.000 1.067 346 Y CA -1.264 56.855 58.100 0.031 0.000 1.114 346 Y CB 1.908 40.381 38.460 0.022 0.000 1.208 346 Y HN 0.769 nan 8.280 nan 0.000 0.458 347 A N 5.351 127.727 122.820 -0.739 0.000 2.402 347 A HA 0.310 4.630 4.320 -0.001 0.000 0.291 347 A C 0.457 177.555 177.584 -0.809 0.000 1.051 347 A CA -0.443 51.200 52.037 -0.657 0.000 0.716 347 A CB 0.985 19.860 19.000 -0.208 0.000 1.223 347 A HN 0.966 nan 8.150 nan 0.000 0.425 348 E N 1.375 121.135 120.200 -0.734 0.000 2.267 348 E HA 0.017 4.367 4.350 -0.001 0.000 0.197 348 E C -0.307 176.234 176.600 -0.097 0.000 0.998 348 E CA 1.449 57.672 56.400 -0.295 0.000 0.830 348 E CB 0.105 29.745 29.700 -0.101 0.000 0.751 348 E HN 0.492 nan 8.360 nan 0.000 0.491 349 V N 0.290 120.146 119.914 -0.096 0.000 2.903 349 V HA 0.168 4.288 4.120 -0.001 0.000 0.289 349 V C -1.267 174.830 176.094 0.005 0.000 1.355 349 V CA -0.890 61.396 62.300 -0.023 0.000 0.953 349 V CB 2.249 34.068 31.823 -0.006 0.000 1.102 349 V HN -0.141 nan 8.190 nan 0.000 0.435 350 V N 4.123 124.054 119.914 0.028 0.000 2.398 350 V HA 0.603 4.722 4.120 -0.001 0.000 0.282 350 V C -0.349 175.791 176.094 0.077 0.000 1.014 350 V CA -0.333 62.010 62.300 0.072 0.000 0.838 350 V CB 1.546 33.402 31.823 0.055 0.000 1.018 350 V HN 0.952 nan 8.190 nan 0.000 0.432 351 E N 3.270 123.541 120.200 0.119 0.000 2.343 351 E HA 0.454 4.804 4.350 -0.001 0.000 0.270 351 E C -0.875 175.823 176.600 0.164 0.000 0.895 351 E CA -0.750 55.710 56.400 0.100 0.000 0.767 351 E CB 2.396 32.123 29.700 0.046 0.000 1.248 351 E HN 0.696 nan 8.360 nan 0.000 0.440 352 E N 4.183 124.455 120.200 0.119 0.000 1.963 352 E HA 0.181 4.531 4.350 -0.001 0.000 0.274 352 E C -0.854 175.818 176.600 0.121 0.000 1.061 352 E CA -0.332 56.153 56.400 0.141 0.000 0.847 352 E CB 0.506 30.261 29.700 0.093 0.000 1.083 352 E HN 0.313 nan 8.360 nan 0.000 0.402 353 R N 3.340 123.952 120.500 0.186 0.000 2.368 353 R HA 0.216 4.556 4.340 -0.001 0.000 0.302 353 R C -0.075 176.311 176.300 0.143 0.000 1.002 353 R CA -0.590 55.562 56.100 0.088 0.000 0.929 353 R CB 1.262 31.489 30.300 -0.122 0.000 1.073 353 R HN 0.274 nan 8.270 nan 0.000 0.464 354 K N 3.986 124.430 120.400 0.073 0.000 2.180 354 K HA 0.110 4.430 4.320 -0.001 0.000 0.250 354 K C -0.835 175.808 176.600 0.071 0.000 1.135 354 K CA -0.432 55.899 56.287 0.073 0.000 1.037 354 K CB 0.196 32.721 32.500 0.042 0.000 1.624 354 K HN 0.253 nan 8.250 nan 0.000 0.382 355 L N 3.363 124.659 121.223 0.122 0.000 2.281 355 L HA 0.297 4.637 4.340 -0.001 0.000 0.285 355 L C 0.084 177.003 176.870 0.082 0.000 1.074 355 L CA 0.869 55.777 54.840 0.113 0.000 0.817 355 L CB 0.534 42.723 42.059 0.216 0.000 1.168 355 L HN 0.730 nan 8.230 nan 0.000 0.434 356 A N 3.954 126.807 122.820 0.055 0.000 2.667 356 A HA 0.066 4.385 4.320 -0.001 0.000 0.298 356 A C 1.573 179.180 177.584 0.037 0.000 1.483 356 A CA 1.270 53.332 52.037 0.042 0.000 0.738 356 A CB -2.236 16.790 19.000 0.044 0.000 1.067 356 A HN 2.468 nan 8.150 nan 0.000 0.451 357 G N -1.924 106.896 108.800 0.034 0.000 2.270 357 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.268 357 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.268 357 G C 0.076 174.996 174.900 0.033 0.000 0.982 357 G CA 1.475 46.592 45.100 0.029 0.000 0.628 357 G HN 1.357 nan 8.290 nan 0.000 0.544 358 E N 0.952 121.177 120.200 0.042 0.000 2.191 358 E HA 0.507 4.857 4.350 -0.001 0.000 0.278 358 E C 0.081 176.717 176.600 0.060 0.000 0.972 358 E CA -0.806 55.620 56.400 0.043 0.000 0.804 358 E CB 0.517 30.239 29.700 0.037 0.000 1.110 358 E HN 0.246 nan 8.360 nan 0.000 0.394 359 N N 2.994 121.727 118.700 0.054 0.000 2.520 359 N HA 0.317 5.056 4.740 -0.001 0.000 0.273 359 N C -0.491 175.064 175.510 0.074 0.000 1.155 359 N CA 0.268 53.360 53.050 0.070 0.000 0.967 359 N CB 0.627 39.148 38.487 0.056 0.000 1.092 359 N HN 0.422 nan 8.380 nan 0.000 0.457 360 M N 1.376 121.047 119.600 0.118 0.000 2.664 360 M HA 0.520 5.000 4.480 -0.001 0.000 0.279 360 M C -0.820 175.563 176.300 0.137 0.000 1.275 360 M CA -0.602 54.742 55.300 0.073 0.000 0.829 360 M CB 2.403 35.011 32.600 0.014 0.000 1.727 360 M HN 0.173 nan 8.290 nan 0.000 0.459 361 I N 1.544 122.132 120.570 0.030 0.000 2.418 361 I HA 0.417 4.586 4.170 -0.001 0.000 0.287 361 I C -1.504 174.617 176.117 0.008 0.000 1.008 361 I CA -0.389 60.990 61.300 0.131 0.000 1.104 361 I CB 1.214 39.322 38.000 0.179 0.000 1.264 361 I HN 0.433 nan 8.210 nan 0.000 0.438 362 F N 5.795 125.776 119.950 0.051 0.000 2.415 362 F HA 0.404 4.931 4.527 -0.001 0.000 0.348 362 F C 0.255 176.078 175.800 0.037 0.000 1.119 362 F CA -0.756 57.261 58.000 0.028 0.000 1.069 362 F CB 1.624 40.631 39.000 0.011 0.000 1.124 362 F HN 0.004 nan 8.300 nan 0.000 0.472 363 V N 4.399 124.396 119.914 0.140 0.000 2.235 363 V HA 0.238 4.357 4.120 -0.001 0.000 0.266 363 V C -0.102 176.021 176.094 0.048 0.000 1.055 363 V CA -0.569 61.788 62.300 0.094 0.000 0.844 363 V CB 0.113 31.982 31.823 0.076 0.000 1.097 363 V HN 0.774 nan 8.190 nan 0.000 0.453 364 E N 2.104 122.337 120.200 0.055 0.000 2.303 364 E HA 0.654 5.004 4.350 -0.001 0.000 0.254 364 E C 0.755 177.327 176.600 -0.046 0.000 0.979 364 E CA -0.339 56.074 56.400 0.021 0.000 0.843 364 E CB 1.876 31.613 29.700 0.062 0.000 1.245 364 E HN 0.633 nan 8.360 nan 0.000 0.413 365 G N -0.194 108.581 108.800 -0.042 0.000 2.160 365 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.251 365 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.251 365 G C 0.229 175.050 174.900 -0.131 0.000 1.008 365 G CA 0.173 45.233 45.100 -0.067 0.000 0.724 365 G HN 0.567 nan 8.290 nan 0.000 0.514 366 C N -0.052 119.184 119.300 -0.106 0.000 2.700 366 C HA 0.390 4.849 4.460 -0.001 0.000 0.397 366 C C 2.250 177.236 174.990 -0.005 0.000 1.301 366 C CA 0.497 59.452 59.018 -0.106 0.000 2.219 366 C CB 1.154 28.858 27.740 -0.059 0.000 2.699 366 C HN 0.744 nan 8.230 nan 0.000 0.669 367 K N 1.532 121.975 120.400 0.072 0.000 1.981 367 K HA -0.185 4.134 4.320 -0.001 0.000 0.227 367 K C 0.715 177.356 176.600 0.067 0.000 1.030 367 K CA 2.052 58.418 56.287 0.131 0.000 1.042 367 K CB -0.183 32.416 32.500 0.165 0.000 0.749 367 K HN 0.728 nan 8.250 nan 0.000 0.445 368 N N 0.999 119.729 118.700 0.051 0.000 2.818 368 N HA 0.244 4.983 4.740 -0.001 0.000 0.301 368 N C -2.743 172.777 175.510 0.017 0.000 1.821 368 N CA -1.983 51.086 53.050 0.030 0.000 0.930 368 N CB 0.969 39.472 38.487 0.028 0.000 1.263 368 N HN 0.097 nan 8.380 nan 0.000 0.487 369 P HA -0.065 nan 4.420 nan 0.000 0.259 369 P C -0.095 177.199 177.300 -0.010 0.000 1.163 369 P CA 0.195 63.292 63.100 -0.006 0.000 0.760 369 P CB 1.027 32.718 31.700 -0.017 0.000 0.762 370 K N 1.830 122.222 120.400 -0.014 0.000 2.374 370 K HA 0.363 4.683 4.320 -0.001 0.000 0.196 370 K C 0.350 176.933 176.600 -0.029 0.000 1.023 370 K CA 0.097 56.374 56.287 -0.017 0.000 1.103 370 K CB 0.318 32.810 32.500 -0.014 0.000 0.848 370 K HN 0.602 nan 8.250 nan 0.000 0.528 371 A N -0.217 122.579 122.820 -0.040 0.000 2.459 371 A HA 0.644 4.963 4.320 -0.001 0.000 0.296 371 A C -1.594 175.948 177.584 -0.071 0.000 1.039 371 A CA -0.674 51.326 52.037 -0.061 0.000 0.698 371 A CB 1.644 20.604 19.000 -0.066 0.000 1.261 371 A HN -0.045 nan 8.150 nan 0.000 0.405 372 V N 1.531 121.390 119.914 -0.093 0.000 3.007 372 V HA 0.823 4.943 4.120 -0.001 0.000 0.311 372 V C -0.446 175.560 176.094 -0.147 0.000 1.120 372 V CA -0.184 62.058 62.300 -0.097 0.000 0.980 372 V CB 2.597 34.375 31.823 -0.075 0.000 1.033 372 V HN 1.001 nan 8.190 nan 0.000 0.429 373 T N 6.458 120.934 114.554 -0.130 0.000 2.824 373 T HA 0.605 4.955 4.350 -0.001 0.000 0.280 373 T C -0.420 174.203 174.700 -0.128 0.000 0.995 373 T CA -0.153 61.852 62.100 -0.159 0.000 1.009 373 T CB 1.047 69.836 68.868 -0.132 0.000 0.955 373 T HN 0.487 nan 8.240 nan 0.000 0.452 374 I N 3.746 124.215 120.570 -0.167 0.000 2.354 374 I HA 0.298 4.468 4.170 -0.001 0.000 0.286 374 I C -0.635 175.512 176.117 0.051 0.000 1.007 374 I CA -0.856 60.418 61.300 -0.044 0.000 1.167 374 I CB 1.398 39.394 38.000 -0.008 0.000 1.320 374 I HN 0.321 nan 8.210 nan 0.000 0.458 375 L N 8.781 130.041 121.223 0.061 0.000 2.290 375 L HA 0.475 4.814 4.340 -0.001 0.000 0.284 375 L C -0.483 176.440 176.870 0.087 0.000 1.078 375 L CA 0.258 55.147 54.840 0.082 0.000 0.815 375 L CB 0.616 42.745 42.059 0.117 0.000 1.162 375 L HN 0.373 nan 8.230 nan 0.000 0.435 376 I N 5.955 126.576 120.570 0.086 0.000 2.354 376 I HA 0.483 4.652 4.170 -0.001 0.000 0.292 376 I C -0.215 175.927 176.117 0.041 0.000 0.989 376 I CA -0.743 60.594 61.300 0.062 0.000 1.188 376 I CB 0.890 38.928 38.000 0.064 0.000 1.342 376 I HN 0.531 nan 8.210 nan 0.000 0.457 377 R N 4.331 124.842 120.500 0.019 0.000 2.832 377 R HA 0.903 5.242 4.340 -0.001 0.000 0.271 377 R C -0.309 175.990 176.300 -0.002 0.000 0.996 377 R CA -1.079 55.028 56.100 0.013 0.000 0.977 377 R CB 1.938 32.242 30.300 0.006 0.000 1.168 377 R HN 0.851 nan 8.270 nan 0.000 0.482 378 G N -1.182 107.624 108.800 0.009 0.000 2.377 378 G HA2 0.323 4.283 3.960 -0.001 0.000 0.297 378 G HA3 0.323 4.283 3.960 -0.001 0.000 0.297 378 G C 0.288 175.204 174.900 0.027 0.000 1.547 378 G CA -0.292 44.817 45.100 0.015 0.000 0.833 378 G HN 0.485 nan 8.290 nan 0.000 0.583 379 G N -0.885 107.936 108.800 0.034 0.000 2.433 379 G HA2 0.267 4.227 3.960 -0.001 0.000 0.216 379 G HA3 0.267 4.227 3.960 -0.001 0.000 0.216 379 G C 0.900 175.826 174.900 0.042 0.000 1.186 379 G CA 2.080 47.201 45.100 0.035 0.000 0.779 379 G HN 1.069 nan 8.290 nan 0.000 0.543 380 T N -1.633 112.955 114.554 0.057 0.000 2.942 380 T HA 0.417 4.766 4.350 -0.001 0.000 0.289 380 T C 1.040 175.801 174.700 0.102 0.000 1.044 380 T CA -0.313 61.837 62.100 0.084 0.000 1.023 380 T CB 2.025 70.952 68.868 0.098 0.000 1.123 380 T HN 0.096 nan 8.240 nan 0.000 0.512 381 E N 0.473 120.749 120.200 0.126 0.000 2.097 381 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 381 E C 1.536 178.141 176.600 0.009 0.000 1.000 381 E CA 2.008 58.439 56.400 0.052 0.000 0.804 381 E CB -0.191 29.521 29.700 0.019 0.000 0.740 381 E HN 0.716 nan 8.360 nan 0.000 0.454 382 H N -1.156 117.914 119.070 0.001 0.000 2.353 382 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 382 H C 2.071 177.400 175.328 0.000 0.000 1.090 382 H CA 1.510 57.557 56.048 -0.001 0.000 1.327 382 H CB -0.454 29.308 29.762 0.001 0.000 1.383 382 H HN 0.045 nan 8.280 nan 0.000 0.508 383 V N 0.759 120.752 119.914 0.131 0.000 2.392 383 V HA -0.242 3.877 4.120 -0.001 0.000 0.249 383 V C 2.342 178.461 176.094 0.042 0.000 1.059 383 V CA 1.758 64.105 62.300 0.079 0.000 1.051 383 V CB -0.619 31.246 31.823 0.070 0.000 0.658 383 V HN 0.355 nan 8.190 nan 0.000 0.455 384 I N 0.234 120.820 120.570 0.026 0.000 2.090 384 I HA -0.220 3.950 4.170 -0.001 0.000 0.236 384 I C 2.439 178.537 176.117 -0.033 0.000 1.064 384 I CA 1.856 63.155 61.300 -0.001 0.000 1.324 384 I CB -0.683 37.316 38.000 -0.002 0.000 1.044 384 I HN 0.293 nan 8.210 nan 0.000 0.399 385 D N 0.519 120.887 120.400 -0.054 0.000 2.133 385 D HA -0.248 4.391 4.640 -0.001 0.000 0.195 385 D C 2.025 178.278 176.300 -0.078 0.000 0.997 385 D CA 1.476 55.426 54.000 -0.084 0.000 0.840 385 D CB -0.281 40.449 40.800 -0.118 0.000 0.947 385 D HN 0.318 nan 8.370 nan 0.000 0.452 386 E N 0.423 120.597 120.200 -0.042 0.000 2.152 386 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 386 E C 2.072 178.650 176.600 -0.037 0.000 0.983 386 E CA 0.309 56.691 56.400 -0.029 0.000 0.818 386 E CB -0.005 29.701 29.700 0.010 0.000 0.758 386 E HN 0.022 nan 8.360 nan 0.000 0.467 387 V N 0.801 120.698 119.914 -0.030 0.000 2.358 387 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 387 V C 2.386 178.422 176.094 -0.096 0.000 1.047 387 V CA 2.106 64.390 62.300 -0.028 0.000 1.035 387 V CB -0.534 31.286 31.823 -0.005 0.000 0.658 387 V HN 0.387 nan 8.190 nan 0.000 0.452 388 E N 0.323 120.431 120.200 -0.153 0.000 2.058 388 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 388 E C 2.461 178.841 176.600 -0.367 0.000 0.997 388 E CA 1.472 57.668 56.400 -0.340 0.000 0.801 388 E CB -0.082 29.426 29.700 -0.320 0.000 0.746 388 E HN 0.498 nan 8.360 nan 0.000 0.450 389 R N -0.089 120.283 120.500 -0.213 0.000 2.081 389 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 389 R C 2.432 178.658 176.300 -0.123 0.000 1.131 389 R CA 1.095 57.099 56.100 -0.159 0.000 0.960 389 R CB -0.317 29.926 30.300 -0.095 0.000 0.856 389 R HN 0.206 nan 8.270 nan 0.000 0.436 390 A N 1.212 123.977 122.820 -0.092 0.000 1.877 390 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 390 A C 2.179 179.734 177.584 -0.048 0.000 1.186 390 A CA 1.189 53.198 52.037 -0.046 0.000 0.620 390 A CB -0.570 18.422 19.000 -0.013 0.000 0.822 390 A HN 0.183 nan 8.150 nan 0.000 0.443 391 L N -0.606 120.564 121.223 -0.088 0.000 2.046 391 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 391 L C 2.576 179.434 176.870 -0.020 0.000 1.077 391 L CA 1.678 56.496 54.840 -0.037 0.000 0.747 391 L CB -0.607 41.431 42.059 -0.035 0.000 0.896 391 L HN 0.484 nan 8.230 nan 0.000 0.432 392 E N -0.173 119.918 120.200 -0.182 0.000 2.204 392 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 392 E C 1.537 178.141 176.600 0.007 0.000 0.990 392 E CA 1.120 57.478 56.400 -0.070 0.000 0.821 392 E CB -0.047 29.552 29.700 -0.168 0.000 0.750 392 E HN 0.512 nan 8.360 nan 0.000 0.477 393 D N 0.354 120.745 120.400 -0.015 0.000 2.162 393 D HA -0.028 4.612 4.640 -0.001 0.000 0.203 393 D C 1.930 178.244 176.300 0.023 0.000 0.967 393 D CA 0.989 54.991 54.000 0.003 0.000 0.840 393 D CB -0.121 40.675 40.800 -0.006 0.000 0.972 393 D HN 0.125 nan 8.370 nan 0.000 0.482 394 A N 0.871 123.709 122.820 0.030 0.000 1.877 394 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 394 A C 2.518 180.135 177.584 0.056 0.000 1.186 394 A CA 1.214 53.276 52.037 0.042 0.000 0.620 394 A CB -0.774 18.256 19.000 0.050 0.000 0.822 394 A HN 0.121 nan 8.150 nan 0.000 0.443 395 V N 0.015 119.983 119.914 0.090 0.000 2.295 395 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 395 V C 2.465 178.598 176.094 0.065 0.000 1.049 395 V CA 2.383 64.742 62.300 0.099 0.000 1.024 395 V CB -0.680 31.249 31.823 0.177 0.000 0.648 395 V HN 0.542 nan 8.190 nan 0.000 0.447 396 K N -0.073 120.365 120.400 0.062 0.000 2.152 396 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 396 K C 1.951 178.567 176.600 0.026 0.000 1.048 396 K CA 1.691 58.003 56.287 0.042 0.000 0.933 396 K CB -0.182 32.339 32.500 0.036 0.000 0.721 396 K HN 0.598 nan 8.250 nan 0.000 0.447 397 V N -2.763 117.164 119.914 0.022 0.000 2.535 397 V HA -0.103 4.017 4.120 -0.001 0.000 0.246 397 V C 2.028 178.125 176.094 0.004 0.000 1.045 397 V CA 0.936 63.243 62.300 0.012 0.000 1.058 397 V CB -0.531 31.300 31.823 0.012 0.000 0.689 397 V HN -0.065 nan 8.190 nan 0.000 0.461 398 V N 1.019 120.938 119.914 0.007 0.000 2.332 398 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 398 V C 2.718 178.801 176.094 -0.018 0.000 1.055 398 V CA 2.694 64.989 62.300 -0.008 0.000 1.038 398 V CB -0.908 30.916 31.823 0.002 0.000 0.651 398 V HN 0.700 nan 8.190 nan 0.000 0.450 399 K N 0.008 120.409 120.400 0.002 0.000 2.103 399 K HA -0.246 4.073 4.320 -0.001 0.000 0.207 399 K C 1.769 178.368 176.600 -0.001 0.000 1.048 399 K CA 2.016 58.307 56.287 0.007 0.000 0.930 399 K CB -0.253 32.261 32.500 0.024 0.000 0.716 399 K HN 0.493 nan 8.250 nan 0.000 0.444 400 D N 0.410 120.810 120.400 -0.001 0.000 2.117 400 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 400 D C 2.046 178.335 176.300 -0.017 0.000 0.982 400 D CA 1.244 55.242 54.000 -0.003 0.000 0.828 400 D CB -0.137 40.664 40.800 0.001 0.000 0.967 400 D HN 0.107 nan 8.370 nan 0.000 0.464 401 V N 1.226 121.122 119.914 -0.031 0.000 2.427 401 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 401 V C 2.549 178.589 176.094 -0.089 0.000 1.051 401 V CA 1.199 63.470 62.300 -0.049 0.000 1.048 401 V CB -0.469 31.324 31.823 -0.049 0.000 0.666 401 V HN 0.170 nan 8.190 nan 0.000 0.456 402 M N -0.434 119.091 119.600 -0.126 0.000 2.175 402 M HA -0.151 4.329 4.480 -0.001 0.000 0.264 402 M C 2.192 178.410 176.300 -0.137 0.000 1.063 402 M CA 1.742 56.889 55.300 -0.255 0.000 1.119 402 M CB -0.372 32.036 32.600 -0.321 0.000 1.377 402 M HN 0.423 nan 8.290 nan 0.000 0.415 403 E N 0.067 120.250 120.200 -0.029 0.000 2.122 403 E HA -0.124 4.226 4.350 -0.001 0.000 0.190 403 E C 1.299 177.911 176.600 0.020 0.000 0.977 403 E CA 0.855 57.276 56.400 0.035 0.000 0.820 403 E CB 0.118 29.843 29.700 0.042 0.000 0.770 403 E HN 0.469 nan 8.360 nan 0.000 0.462 404 D N -0.357 120.042 120.400 -0.002 0.000 2.201 404 D HA 0.023 4.663 4.640 -0.001 0.000 0.209 404 D C 1.189 177.485 176.300 -0.008 0.000 0.961 404 D CA 1.122 55.121 54.000 -0.001 0.000 0.861 404 D CB -0.085 40.713 40.800 -0.003 0.000 0.997 404 D HN 0.245 nan 8.370 nan 0.000 0.486 405 G N 0.456 109.240 108.800 -0.027 0.000 2.246 405 G HA2 0.018 3.978 3.960 -0.001 0.000 0.273 405 G HA3 0.018 3.978 3.960 -0.001 0.000 0.273 405 G C 0.080 174.968 174.900 -0.019 0.000 1.055 405 G CA 0.431 45.512 45.100 -0.032 0.000 0.851 405 G HN 0.706 nan 8.290 nan 0.000 0.500 406 A N -1.453 121.357 122.820 -0.016 0.000 2.488 406 A HA 0.978 5.298 4.320 -0.001 0.000 0.295 406 A C 0.004 177.583 177.584 -0.008 0.000 1.045 406 A CA 0.102 52.134 52.037 -0.009 0.000 0.703 406 A CB 1.905 20.902 19.000 -0.004 0.000 1.271 406 A HN 1.921 nan 8.150 nan 0.000 0.400 407 V N -0.080 119.831 119.914 -0.006 0.000 3.145 407 V HA 0.964 5.084 4.120 -0.001 0.000 0.311 407 V C -0.578 175.518 176.094 0.004 0.000 1.238 407 V CA -1.001 61.298 62.300 -0.002 0.000 1.066 407 V CB 1.625 33.446 31.823 -0.004 0.000 1.144 407 V HN 0.920 nan 8.190 nan 0.000 0.465 408 L N 0.422 121.650 121.223 0.009 0.000 2.540 408 L HA 0.611 4.951 4.340 -0.001 0.000 0.256 408 L C -2.773 174.109 176.870 0.020 0.000 1.001 408 L CA -1.740 53.110 54.840 0.016 0.000 0.843 408 L CB 3.324 45.394 42.059 0.019 0.000 1.436 408 L HN 0.543 nan 8.230 nan 0.000 0.410 409 P HA 0.227 nan 4.420 nan 0.000 0.274 409 P C -0.939 176.382 177.300 0.036 0.000 1.237 409 P CA -0.160 62.960 63.100 0.033 0.000 0.793 409 P CB 1.662 33.386 31.700 0.041 0.000 0.977 410 A N 1.691 124.533 122.820 0.036 0.000 3.369 410 A HA 0.635 4.954 4.320 -0.001 0.000 0.186 410 A C 1.173 178.777 177.584 0.033 0.000 1.849 410 A CA -0.031 52.025 52.037 0.033 0.000 0.881 410 A CB -1.094 17.927 19.000 0.035 0.000 1.850 410 A HN 0.666 nan 8.150 nan 0.000 0.656 411 G N -1.672 107.144 108.800 0.026 0.000 2.422 411 G HA2 0.185 4.145 3.960 -0.001 0.000 0.301 411 G HA3 0.185 4.145 3.960 -0.001 0.000 0.301 411 G C 1.603 176.508 174.900 0.009 0.000 0.981 411 G CA 1.420 46.529 45.100 0.016 0.000 0.994 411 G HN 2.585 nan 8.290 nan 0.000 0.514 412 G N -1.506 107.295 108.800 0.001 0.000 2.189 412 G HA2 0.003 3.963 3.960 -0.001 0.000 0.267 412 G HA3 0.003 3.963 3.960 -0.001 0.000 0.267 412 G C 1.766 176.660 174.900 -0.010 0.000 0.975 412 G CA 1.414 46.506 45.100 -0.013 0.000 0.644 412 G HN 2.080 nan 8.290 nan 0.000 0.537 413 A N 1.173 124.013 122.820 0.032 0.000 1.903 413 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 413 A C 0.675 178.302 177.584 0.072 0.000 1.191 413 A CA 2.707 54.800 52.037 0.093 0.000 0.638 413 A CB -1.213 17.864 19.000 0.128 0.000 0.823 413 A HN 0.499 nan 8.150 nan 0.000 0.451 414 P HA -0.169 nan 4.420 nan 0.000 0.214 414 P C 1.254 178.550 177.300 -0.007 0.000 1.162 414 P CA 1.479 64.599 63.100 0.033 0.000 0.879 414 P CB -0.169 31.545 31.700 0.024 0.000 0.786 415 E N -0.058 120.126 120.200 -0.026 0.000 2.110 415 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 415 E C 2.160 178.710 176.600 -0.083 0.000 0.988 415 E CA 1.133 57.509 56.400 -0.040 0.000 0.804 415 E CB -1.254 28.420 29.700 -0.043 0.000 0.745 415 E HN 0.313 nan 8.360 nan 0.000 0.458 416 I N 1.391 121.866 120.570 -0.158 0.000 2.179 416 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 416 I C 2.747 178.658 176.117 -0.342 0.000 1.088 416 I CA 1.620 62.748 61.300 -0.286 0.000 1.357 416 I CB -0.228 37.493 38.000 -0.465 0.000 1.051 416 I HN 0.085 nan 8.210 nan 0.000 0.409 417 E N 1.379 121.371 120.200 -0.346 0.000 2.110 417 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 417 E C 2.165 178.759 176.600 -0.011 0.000 0.988 417 E CA 1.398 57.751 56.400 -0.079 0.000 0.804 417 E CB -0.205 29.588 29.700 0.156 0.000 0.745 417 E HN 0.416 nan 8.360 nan 0.000 0.458 418 L N -0.297 120.918 121.223 -0.012 0.000 2.109 418 L HA -0.066 4.274 4.340 -0.001 0.000 0.207 418 L C 2.457 179.350 176.870 0.038 0.000 1.086 418 L CA 0.838 55.693 54.840 0.024 0.000 0.760 418 L CB -0.569 41.515 42.059 0.043 0.000 0.910 418 L HN 0.264 nan 8.230 nan 0.000 0.437 419 A N 0.880 123.706 122.820 0.009 0.000 1.835 419 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 419 A C 2.150 179.751 177.584 0.029 0.000 1.199 419 A CA 1.634 53.686 52.037 0.024 0.000 0.615 419 A CB -0.802 18.190 19.000 -0.014 0.000 0.838 419 A HN 0.283 nan 8.150 nan 0.000 0.444 420 I N -0.954 119.615 120.570 -0.001 0.000 2.113 420 I HA -0.359 3.810 4.170 -0.001 0.000 0.242 420 I C 2.773 178.918 176.117 0.047 0.000 1.057 420 I CA 2.286 63.598 61.300 0.021 0.000 1.314 420 I CB -0.392 37.623 38.000 0.023 0.000 1.022 420 I HN 0.381 nan 8.210 nan 0.000 0.408 421 R N 1.398 121.928 120.500 0.050 0.000 2.061 421 R HA -0.085 4.255 4.340 -0.001 0.000 0.230 421 R C 2.237 178.587 176.300 0.083 0.000 1.140 421 R CA 1.485 57.621 56.100 0.060 0.000 0.940 421 R CB -0.685 29.641 30.300 0.044 0.000 0.839 421 R HN 0.243 nan 8.270 nan 0.000 0.429 422 L N 1.070 122.344 121.223 0.084 0.000 2.351 422 L HA -0.231 4.108 4.340 -0.001 0.000 0.220 422 L C 1.973 178.938 176.870 0.159 0.000 1.127 422 L CA 1.306 56.226 54.840 0.133 0.000 0.786 422 L CB -0.505 41.624 42.059 0.117 0.000 0.914 422 L HN 0.489 nan 8.230 nan 0.000 0.443 423 D N -0.275 120.191 120.400 0.110 0.000 2.120 423 D HA -0.159 4.481 4.640 -0.001 0.000 0.202 423 D C 1.877 178.221 176.300 0.074 0.000 0.972 423 D CA 0.854 54.904 54.000 0.084 0.000 0.837 423 D CB 0.311 41.148 40.800 0.062 0.000 0.989 423 D HN 0.236 nan 8.370 nan 0.000 0.469 424 E N 0.216 120.466 120.200 0.083 0.000 2.118 424 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 424 E C 1.996 178.653 176.600 0.094 0.000 0.992 424 E CA 0.621 57.065 56.400 0.074 0.000 0.804 424 E CB -0.809 28.936 29.700 0.076 0.000 0.741 424 E HN 0.492 nan 8.360 nan 0.000 0.458 425 Y N 1.361 121.662 120.300 0.002 0.000 2.224 425 Y HA -0.145 4.404 4.550 -0.001 0.000 0.289 425 Y C 2.249 178.145 175.900 -0.006 0.000 1.146 425 Y CA 1.269 59.365 58.100 -0.007 0.000 1.182 425 Y CB -0.542 37.907 38.460 -0.020 0.000 0.983 425 Y HN 0.004 nan 8.280 nan 0.000 0.524 426 A N 0.701 123.450 122.820 -0.117 0.000 1.933 426 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 426 A C 2.235 179.726 177.584 -0.154 0.000 1.175 426 A CA 1.711 53.641 52.037 -0.177 0.000 0.628 426 A CB -0.428 18.552 19.000 -0.033 0.000 0.814 426 A HN 0.341 nan 8.150 nan 0.000 0.444 427 K N 0.476 120.827 120.400 -0.082 0.000 1.985 427 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 427 K C 2.125 178.675 176.600 -0.083 0.000 1.047 427 K CA 1.883 58.136 56.287 -0.057 0.000 0.932 427 K CB -0.954 31.535 32.500 -0.018 0.000 0.716 427 K HN 0.864 nan 8.250 nan 0.000 0.439 428 Q N 0.737 120.482 119.800 -0.091 0.000 2.234 428 Q HA -0.077 4.263 4.340 -0.001 0.000 0.206 428 Q C 2.039 177.951 176.000 -0.146 0.000 0.980 428 Q CA 1.309 57.060 55.803 -0.086 0.000 0.869 428 Q CB -0.461 28.258 28.738 -0.033 0.000 0.912 428 Q HN 0.019 nan 8.270 nan 0.000 0.436 429 V N 0.697 120.450 119.914 -0.268 0.000 2.346 429 V HA 0.025 4.145 4.120 -0.001 0.000 0.244 429 V C 1.361 177.366 176.094 -0.149 0.000 1.037 429 V CA 1.185 63.328 62.300 -0.263 0.000 1.029 429 V CB -1.193 30.377 31.823 -0.421 0.000 0.663 429 V HN 0.658 nan 8.190 nan 0.000 0.454 430 G N -0.546 108.176 108.800 -0.130 0.000 2.894 430 G HA2 0.281 4.241 3.960 -0.001 0.000 0.247 430 G HA3 0.281 4.241 3.960 -0.001 0.000 0.247 430 G C 0.524 175.385 174.900 -0.065 0.000 1.442 430 G CA -0.324 44.729 45.100 -0.078 0.000 0.897 430 G HN 1.815 nan 8.290 nan 0.000 0.550 431 G N -1.201 107.573 108.800 -0.043 0.000 2.693 431 G HA2 0.024 3.983 3.960 -0.001 0.000 0.226 431 G HA3 0.024 3.983 3.960 -0.001 0.000 0.226 431 G C 0.917 175.800 174.900 -0.030 0.000 1.354 431 G CA 0.796 45.875 45.100 -0.034 0.000 0.873 431 G HN 1.394 nan 8.290 nan 0.000 0.562 432 K N 0.299 120.684 120.400 -0.024 0.000 2.057 432 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 432 K C 2.418 179.005 176.600 -0.022 0.000 1.049 432 K CA 2.158 58.434 56.287 -0.018 0.000 0.931 432 K CB -0.491 32.001 32.500 -0.013 0.000 0.714 432 K HN 0.563 nan 8.250 nan 0.000 0.440 433 E N 1.105 121.287 120.200 -0.030 0.000 2.086 433 E HA -0.215 4.134 4.350 -0.001 0.000 0.205 433 E C 1.962 178.542 176.600 -0.033 0.000 1.027 433 E CA 1.847 58.227 56.400 -0.033 0.000 0.830 433 E CB -0.584 29.085 29.700 -0.052 0.000 0.751 433 E HN 0.368 nan 8.360 nan 0.000 0.456 434 A N 0.105 122.893 122.820 -0.054 0.000 1.997 434 A HA -0.219 4.101 4.320 -0.001 0.000 0.221 434 A C 2.054 179.635 177.584 -0.005 0.000 1.172 434 A CA 1.527 53.533 52.037 -0.052 0.000 0.645 434 A CB -0.551 18.415 19.000 -0.058 0.000 0.813 434 A HN 0.188 nan 8.150 nan 0.000 0.454 435 L N -0.889 120.336 121.223 0.002 0.000 2.109 435 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 435 L C 2.951 179.853 176.870 0.052 0.000 1.086 435 L CA 1.794 56.647 54.840 0.021 0.000 0.760 435 L CB -1.000 41.061 42.059 0.004 0.000 0.910 435 L HN 0.381 nan 8.230 nan 0.000 0.437 436 A N -0.460 122.384 122.820 0.041 0.000 1.898 436 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 436 A C 2.297 180.050 177.584 0.281 0.000 1.181 436 A CA 1.485 53.567 52.037 0.076 0.000 0.620 436 A CB -0.655 18.329 19.000 -0.026 0.000 0.819 436 A HN 0.346 nan 8.150 nan 0.000 0.442 437 I N -0.650 120.025 120.570 0.176 0.000 2.286 437 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 437 I C 2.491 178.729 176.117 0.201 0.000 1.115 437 I CA 1.590 62.992 61.300 0.169 0.000 1.392 437 I CB -0.427 37.595 38.000 0.037 0.000 1.065 437 I HN 0.409 nan 8.210 nan 0.000 0.418 438 E N 0.882 121.167 120.200 0.143 0.000 2.072 438 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 438 E C 1.869 178.568 176.600 0.166 0.000 0.985 438 E CA 1.310 57.786 56.400 0.126 0.000 0.801 438 E CB -0.016 29.729 29.700 0.074 0.000 0.750 438 E HN 0.401 nan 8.360 nan 0.000 0.452 439 N N -0.172 118.648 118.700 0.201 0.000 2.244 439 N HA -0.135 4.604 4.740 -0.001 0.000 0.183 439 N C 1.351 177.019 175.510 0.263 0.000 1.016 439 N CA 0.707 53.883 53.050 0.210 0.000 0.866 439 N CB -0.179 38.437 38.487 0.214 0.000 0.980 439 N HN 0.124 nan 8.380 nan 0.000 0.430 440 F N 1.175 121.244 119.950 0.198 0.000 2.084 440 F HA -0.101 4.425 4.527 -0.001 0.000 0.296 440 F C 2.173 177.964 175.800 -0.016 0.000 1.111 440 F CA 1.281 59.287 58.000 0.010 0.000 1.224 440 F CB -0.265 38.714 39.000 -0.035 0.000 0.991 440 F HN 0.040 nan 8.300 nan 0.000 0.471 441 A N -0.449 122.604 122.820 0.389 0.000 1.978 441 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 441 A C 1.772 179.417 177.584 0.101 0.000 1.170 441 A CA 2.270 54.449 52.037 0.236 0.000 0.636 441 A CB -1.152 17.953 19.000 0.175 0.000 0.810 441 A HN 0.562 nan 8.150 nan 0.000 0.448 442 D N -0.719 119.731 120.400 0.082 0.000 2.103 442 D HA 0.074 4.713 4.640 -0.001 0.000 0.199 442 D C 2.117 178.408 176.300 -0.015 0.000 0.978 442 D CA 1.380 55.399 54.000 0.032 0.000 0.829 442 D CB -0.233 40.593 40.800 0.043 0.000 0.981 442 D HN 0.312 nan 8.370 nan 0.000 0.464 443 A N 0.542 123.334 122.820 -0.048 0.000 1.917 443 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 443 A C 2.285 179.789 177.584 -0.133 0.000 1.182 443 A CA 1.270 53.239 52.037 -0.114 0.000 0.633 443 A CB -1.105 17.764 19.000 -0.218 0.000 0.819 443 A HN 0.412 nan 8.150 nan 0.000 0.448 444 L N -0.919 120.219 121.223 -0.141 0.000 2.450 444 L HA -0.206 4.133 4.340 -0.001 0.000 0.225 444 L C 2.045 178.870 176.870 -0.074 0.000 1.145 444 L CA 1.331 56.105 54.840 -0.111 0.000 0.801 444 L CB -0.433 41.591 42.059 -0.059 0.000 0.924 444 L HN 0.426 nan 8.230 nan 0.000 0.447 445 K N 0.061 120.425 120.400 -0.060 0.000 2.418 445 K HA -0.031 4.289 4.320 -0.001 0.000 0.195 445 K C 1.794 178.364 176.600 -0.050 0.000 1.035 445 K CA 0.600 56.857 56.287 -0.050 0.000 1.003 445 K CB -0.025 32.452 32.500 -0.037 0.000 0.793 445 K HN 0.291 nan 8.250 nan 0.000 0.494 446 I N 0.309 120.844 120.570 -0.057 0.000 2.530 446 I HA -0.248 3.921 4.170 -0.001 0.000 0.257 446 I C 1.770 177.857 176.117 -0.050 0.000 1.179 446 I CA 1.128 62.397 61.300 -0.052 0.000 1.440 446 I CB -0.570 37.395 38.000 -0.059 0.000 1.087 446 I HN 0.001 nan 8.210 nan 0.000 0.440 447 I N 1.284 121.822 120.570 -0.053 0.000 2.110 447 I HA -0.083 4.087 4.170 -0.001 0.000 0.236 447 I C 0.207 176.299 176.117 -0.042 0.000 1.068 447 I CA 1.503 62.775 61.300 -0.047 0.000 1.333 447 I CB -2.822 35.151 38.000 -0.046 0.000 1.054 447 I HN 0.169 nan 8.210 nan 0.000 0.402 448 P HA -0.165 nan 4.420 nan 0.000 0.216 448 P C 1.807 179.085 177.300 -0.036 0.000 1.153 448 P CA 1.561 64.639 63.100 -0.036 0.000 0.858 448 P CB -0.050 31.626 31.700 -0.039 0.000 0.789 449 K N -0.531 119.847 120.400 -0.037 0.000 1.977 449 K HA -0.155 4.165 4.320 -0.001 0.000 0.218 449 K C 2.104 178.682 176.600 -0.037 0.000 1.051 449 K CA 2.577 58.843 56.287 -0.035 0.000 0.953 449 K CB -1.163 31.316 32.500 -0.035 0.000 0.727 449 K HN 0.238 nan 8.250 nan 0.000 0.445 450 T N -0.332 114.198 114.554 -0.040 0.000 3.098 450 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 450 T C 1.962 176.634 174.700 -0.047 0.000 1.145 450 T CA 0.522 62.598 62.100 -0.041 0.000 1.092 450 T CB -0.083 68.761 68.868 -0.041 0.000 0.908 450 T HN 0.112 nan 8.240 nan 0.000 0.526 451 L N 0.248 121.442 121.223 -0.048 0.000 2.068 451 L HA 0.187 4.527 4.340 -0.001 0.000 0.204 451 L C 3.222 180.052 176.870 -0.067 0.000 1.076 451 L CA 1.224 56.029 54.840 -0.058 0.000 0.753 451 L CB -0.633 41.395 42.059 -0.052 0.000 0.910 451 L HN 0.402 nan 8.230 nan 0.000 0.439 452 A N -0.682 122.106 122.820 -0.054 0.000 1.968 452 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 452 A C 2.160 179.714 177.584 -0.050 0.000 1.169 452 A CA 1.484 53.489 52.037 -0.052 0.000 0.638 452 A CB -0.389 18.588 19.000 -0.037 0.000 0.812 452 A HN 0.453 nan 8.150 nan 0.000 0.446 453 E N 0.191 120.364 120.200 -0.045 0.000 2.051 453 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 453 E C 1.593 178.166 176.600 -0.046 0.000 0.991 453 E CA 1.259 57.634 56.400 -0.040 0.000 0.799 453 E CB -0.138 29.541 29.700 -0.036 0.000 0.748 453 E HN 0.574 nan 8.360 nan 0.000 0.449 454 N N 0.172 118.840 118.700 -0.053 0.000 2.309 454 N HA -0.124 4.616 4.740 -0.001 0.000 0.182 454 N C 1.536 177.004 175.510 -0.070 0.000 1.018 454 N CA 1.028 54.043 53.050 -0.057 0.000 0.876 454 N CB -0.081 38.369 38.487 -0.061 0.000 0.972 454 N HN 0.196 nan 8.380 nan 0.000 0.434 455 A N 0.137 122.908 122.820 -0.083 0.000 1.968 455 A HA 0.249 4.569 4.320 -0.001 0.000 0.217 455 A C 1.613 179.157 177.584 -0.067 0.000 1.169 455 A CA 1.513 53.492 52.037 -0.098 0.000 0.638 455 A CB -0.284 18.646 19.000 -0.118 0.000 0.812 455 A HN 0.345 nan 8.150 nan 0.000 0.446 456 G N -1.928 106.842 108.800 -0.051 0.000 2.154 456 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.186 456 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.186 456 G C 0.072 174.953 174.900 -0.031 0.000 1.000 456 G CA 0.084 45.162 45.100 -0.037 0.000 0.664 456 G HN 0.415 nan 8.290 nan 0.000 0.513 457 L N 0.208 121.411 121.223 -0.034 0.000 2.479 457 L HA 0.518 4.857 4.340 -0.001 0.000 0.249 457 L C 0.685 177.542 176.870 -0.022 0.000 1.178 457 L CA -0.823 54.001 54.840 -0.026 0.000 0.811 457 L CB 0.342 42.384 42.059 -0.028 0.000 1.187 457 L HN 0.085 nan 8.230 nan 0.000 0.480 458 D N 0.161 120.551 120.400 -0.016 0.000 2.416 458 D HA 0.024 4.663 4.640 -0.001 0.000 0.240 458 D C 0.951 177.243 176.300 -0.015 0.000 1.250 458 D CA 0.022 54.014 54.000 -0.014 0.000 0.967 458 D CB 0.871 41.665 40.800 -0.009 0.000 1.059 458 D HN 0.478 nan 8.370 nan 0.000 0.512 459 T N 2.623 117.167 114.554 -0.017 0.000 2.565 459 T HA -0.209 4.141 4.350 -0.001 0.000 0.265 459 T C 2.016 176.708 174.700 -0.015 0.000 1.082 459 T CA 2.100 64.189 62.100 -0.019 0.000 1.173 459 T CB -0.215 68.641 68.868 -0.020 0.000 0.864 459 T HN 0.359 nan 8.240 nan 0.000 0.425 460 V N 1.225 121.132 119.914 -0.012 0.000 2.231 460 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 460 V C 2.444 178.535 176.094 -0.007 0.000 1.054 460 V CA 2.334 64.629 62.300 -0.009 0.000 1.015 460 V CB -0.712 31.106 31.823 -0.008 0.000 0.638 460 V HN 0.545 nan 8.190 nan 0.000 0.444 461 E N -0.595 119.601 120.200 -0.006 0.000 2.072 461 E HA -0.265 4.084 4.350 -0.001 0.000 0.191 461 E C 2.149 178.748 176.600 -0.002 0.000 0.985 461 E CA 1.557 57.955 56.400 -0.003 0.000 0.801 461 E CB -0.124 29.575 29.700 -0.003 0.000 0.750 461 E HN 0.485 nan 8.360 nan 0.000 0.452 462 M N 0.552 120.149 119.600 -0.005 0.000 2.086 462 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 462 M C 1.953 178.250 176.300 -0.004 0.000 1.067 462 M CA 1.187 56.484 55.300 -0.005 0.000 1.116 462 M CB -0.294 32.300 32.600 -0.010 0.000 1.348 462 M HN 0.224 nan 8.290 nan 0.000 0.407 463 L N -0.463 120.755 121.223 -0.008 0.000 2.549 463 L HA -0.053 4.287 4.340 -0.001 0.000 0.230 463 L C 1.599 178.466 176.870 -0.005 0.000 1.162 463 L CA 1.017 55.851 54.840 -0.010 0.000 0.834 463 L CB -0.341 41.709 42.059 -0.015 0.000 0.947 463 L HN 0.254 nan 8.230 nan 0.000 0.452 464 V N -2.176 117.738 119.914 0.000 0.000 2.949 464 V HA -0.048 4.072 4.120 -0.001 0.000 0.245 464 V C 2.238 178.340 176.094 0.012 0.000 1.086 464 V CA 0.739 63.042 62.300 0.005 0.000 1.097 464 V CB -0.374 31.452 31.823 0.005 0.000 0.762 464 V HN 0.303 nan 8.190 nan 0.000 0.470 465 K N 0.617 121.024 120.400 0.012 0.000 2.057 465 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 465 K C 2.090 178.707 176.600 0.028 0.000 1.050 465 K CA 1.344 57.642 56.287 0.018 0.000 0.935 465 K CB -0.300 32.209 32.500 0.014 0.000 0.715 465 K HN 0.338 nan 8.250 nan 0.000 0.439 466 V N 1.868 121.797 119.914 0.026 0.000 2.427 466 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 466 V C 2.128 178.256 176.094 0.058 0.000 1.051 466 V CA 1.493 63.818 62.300 0.041 0.000 1.048 466 V CB -0.449 31.387 31.823 0.023 0.000 0.666 466 V HN 0.275 nan 8.190 nan 0.000 0.456 467 I N 0.042 120.629 120.570 0.030 0.000 2.546 467 I HA -0.156 4.014 4.170 -0.001 0.000 0.255 467 I C 2.637 178.795 176.117 0.069 0.000 1.163 467 I CA 1.364 62.682 61.300 0.031 0.000 1.457 467 I CB -0.335 37.667 38.000 0.002 0.000 1.092 467 I HN 0.363 nan 8.210 nan 0.000 0.434 468 S N 0.936 116.668 115.700 0.053 0.000 2.335 468 S HA -0.173 4.296 4.470 -0.001 0.000 0.216 468 S C 1.995 176.632 174.600 0.061 0.000 1.032 468 S CA 1.228 59.457 58.200 0.049 0.000 1.000 468 S CB -0.122 63.097 63.200 0.032 0.000 0.928 468 S HN 0.303 nan 8.310 nan 0.000 0.434 469 E N 0.643 120.879 120.200 0.060 0.000 2.065 469 E HA -0.245 4.104 4.350 -0.001 0.000 0.201 469 E C 1.937 178.574 176.600 0.063 0.000 1.016 469 E CA 1.961 58.391 56.400 0.051 0.000 0.818 469 E CB -1.095 28.635 29.700 0.050 0.000 0.749 469 E HN 0.813 nan 8.360 nan 0.000 0.453 470 H N 0.770 119.845 119.070 0.008 0.000 2.353 470 H HA -0.058 4.497 4.556 -0.001 0.000 0.298 470 H C 2.004 177.337 175.328 0.009 0.000 1.103 470 H CA 2.081 58.134 56.048 0.009 0.000 1.293 470 H CB 0.167 29.935 29.762 0.009 0.000 1.372 470 H HN 0.004 nan 8.280 nan 0.000 0.501 471 K N -0.470 120.024 120.400 0.156 0.000 2.209 471 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 471 K C 1.353 177.975 176.600 0.036 0.000 1.048 471 K CA 1.122 57.465 56.287 0.094 0.000 0.940 471 K CB 0.193 32.738 32.500 0.074 0.000 0.729 471 K HN 0.424 nan 8.250 nan 0.000 0.451 472 N N 0.239 118.951 118.700 0.020 0.000 2.433 472 N HA 0.010 4.749 4.740 -0.001 0.000 0.213 472 N C 1.669 177.164 175.510 -0.026 0.000 1.032 472 N CA 0.705 53.756 53.050 0.000 0.000 1.047 472 N CB -0.375 38.116 38.487 0.007 0.000 1.293 472 N HN -0.005 nan 8.380 nan 0.000 0.524 473 R N 0.674 121.152 120.500 -0.035 0.000 2.105 473 R HA 0.086 4.426 4.340 -0.001 0.000 0.239 473 R C 1.046 177.287 176.300 -0.098 0.000 1.135 473 R CA 1.177 57.245 56.100 -0.053 0.000 0.967 473 R CB -0.268 30.007 30.300 -0.042 0.000 0.861 473 R HN 0.421 nan 8.270 nan 0.000 0.442 474 G N -1.051 107.640 108.800 -0.182 0.000 2.343 474 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.465 474 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.465 474 G C -0.109 174.459 174.900 -0.554 0.000 1.282 474 G CA -0.376 44.560 45.100 -0.272 0.000 0.996 474 G HN 0.084 nan 8.290 nan 0.000 0.521 475 L N 1.022 122.000 121.223 -0.409 0.000 2.137 475 L HA 0.091 4.430 4.340 -0.001 0.000 0.213 475 L C 2.580 179.359 176.870 -0.153 0.000 1.085 475 L CA 3.696 58.352 54.840 -0.306 0.000 0.760 475 L CB -0.777 41.243 42.059 -0.065 0.000 0.893 475 L HN 1.331 nan 8.230 nan 0.000 0.434 476 G N -0.493 108.230 108.800 -0.128 0.000 2.598 476 G HA2 0.005 3.965 3.960 -0.001 0.000 0.215 476 G HA3 0.005 3.965 3.960 -0.001 0.000 0.215 476 G C 0.776 175.674 174.900 -0.003 0.000 1.131 476 G CA -0.102 44.976 45.100 -0.037 0.000 0.785 476 G HN 0.286 nan 8.290 nan 0.000 0.539 477 I N 1.921 122.467 120.570 -0.041 0.000 2.505 477 I HA 0.422 4.591 4.170 -0.001 0.000 0.287 477 I C 0.892 177.135 176.117 0.210 0.000 1.104 477 I CA -0.287 61.054 61.300 0.069 0.000 1.387 477 I CB 0.059 38.083 38.000 0.041 0.000 1.404 477 I HN 0.035 nan 8.210 nan 0.000 0.528 478 G N 6.522 115.392 108.800 0.116 0.000 2.827 478 G HA2 0.701 4.661 3.960 -0.001 0.000 0.296 478 G HA3 0.701 4.661 3.960 -0.001 0.000 0.296 478 G C -0.976 173.956 174.900 0.054 0.000 1.362 478 G CA -0.725 44.429 45.100 0.090 0.000 0.809 478 G HN 0.366 nan 8.290 nan 0.000 0.522 479 I N 0.588 121.177 120.570 0.032 0.000 2.428 479 I HA 0.320 4.489 4.170 -0.001 0.000 0.296 479 I C -0.933 175.196 176.117 0.021 0.000 0.985 479 I CA -0.444 60.866 61.300 0.017 0.000 1.260 479 I CB 1.895 39.892 38.000 -0.005 0.000 1.389 479 I HN 0.305 nan 8.210 nan 0.000 0.484 480 D N 5.003 125.418 120.400 0.026 0.000 2.446 480 D HA 0.155 4.795 4.640 -0.001 0.000 0.251 480 D C 0.796 177.100 176.300 0.006 0.000 1.137 480 D CA -0.607 53.425 54.000 0.052 0.000 0.890 480 D CB 1.562 42.417 40.800 0.092 0.000 1.071 480 D HN 0.344 nan 8.370 nan 0.000 0.528 481 V N 1.750 121.604 119.914 -0.102 0.000 2.794 481 V HA -0.146 3.973 4.120 -0.001 0.000 0.260 481 V C 1.391 177.313 176.094 -0.287 0.000 1.103 481 V CA 1.223 63.381 62.300 -0.238 0.000 1.125 481 V CB -1.181 30.410 31.823 -0.387 0.000 0.702 481 V HN 0.325 nan 8.190 nan 0.000 0.494 482 F N 0.260 120.207 119.950 -0.004 0.000 2.530 482 F HA 0.301 4.828 4.527 -0.001 0.000 0.292 482 F C 2.334 178.132 175.800 -0.004 0.000 1.109 482 F CA 1.096 59.093 58.000 -0.005 0.000 1.450 482 F CB -0.108 38.889 39.000 -0.005 0.000 1.114 482 F HN 0.199 nan 8.300 nan 0.000 0.560 483 E N -0.354 119.940 120.200 0.156 0.000 2.400 483 E HA 0.176 4.525 4.350 -0.001 0.000 0.195 483 E C 1.900 178.529 176.600 0.047 0.000 1.012 483 E CA 0.685 57.140 56.400 0.091 0.000 0.875 483 E CB -0.106 29.641 29.700 0.078 0.000 0.859 483 E HN 0.238 nan 8.360 nan 0.000 0.498 484 G N 1.187 110.001 108.800 0.024 0.000 2.186 484 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.266 484 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.266 484 G C 0.116 175.020 174.900 0.007 0.000 0.982 484 G CA 1.331 46.432 45.100 0.003 0.000 0.670 484 G HN 0.415 nan 8.290 nan 0.000 0.533 485 K N -1.588 118.822 120.400 0.016 0.000 2.522 485 K HA 0.717 5.036 4.320 -0.001 0.000 0.275 485 K C -3.403 173.210 176.600 0.022 0.000 1.006 485 K CA -2.444 53.853 56.287 0.017 0.000 0.890 485 K CB 1.516 34.028 32.500 0.019 0.000 1.475 485 K HN -0.049 nan 8.250 nan 0.000 0.441 486 P HA 0.213 nan 4.420 nan 0.000 0.270 486 P C -1.256 176.064 177.300 0.033 0.000 1.223 486 P CA -0.218 62.901 63.100 0.031 0.000 0.785 486 P CB 0.883 32.604 31.700 0.034 0.000 0.923 487 A N 0.639 123.481 122.820 0.037 0.000 2.610 487 A HA 0.422 4.742 4.320 -0.001 0.000 0.291 487 A C -1.437 176.165 177.584 0.030 0.000 1.086 487 A CA -0.468 51.588 52.037 0.033 0.000 0.677 487 A CB 0.992 20.015 19.000 0.038 0.000 1.278 487 A HN 0.462 nan 8.150 nan 0.000 0.414 488 D N 2.179 122.591 120.400 0.019 0.000 2.411 488 D HA 0.214 4.854 4.640 -0.001 0.000 0.225 488 D C 0.965 177.275 176.300 0.017 0.000 1.156 488 D CA -0.429 53.577 54.000 0.010 0.000 0.874 488 D CB 0.514 41.312 40.800 -0.002 0.000 1.034 488 D HN 0.384 nan 8.370 nan 0.000 0.502 489 M N 3.127 122.743 119.600 0.026 0.000 2.267 489 M HA -0.180 4.300 4.480 -0.001 0.000 0.263 489 M C 1.483 177.795 176.300 0.021 0.000 1.063 489 M CA 0.776 56.095 55.300 0.031 0.000 1.090 489 M CB -0.438 32.186 32.600 0.040 0.000 1.392 489 M HN 0.406 nan 8.290 nan 0.000 0.422 490 L N 0.292 121.522 121.223 0.012 0.000 2.044 490 L HA -0.117 4.223 4.340 -0.001 0.000 0.205 490 L C 2.242 179.114 176.870 0.004 0.000 1.075 490 L CA 1.669 56.513 54.840 0.006 0.000 0.747 490 L CB -1.170 40.889 42.059 -0.001 0.000 0.903 490 L HN 0.355 nan 8.230 nan 0.000 0.435 491 E N -0.483 119.719 120.200 0.002 0.000 2.333 491 E HA -0.181 4.169 4.350 -0.001 0.000 0.198 491 E C 1.443 178.046 176.600 0.004 0.000 1.007 491 E CA 0.548 56.949 56.400 0.001 0.000 0.845 491 E CB 0.024 29.725 29.700 0.001 0.000 0.766 491 E HN 0.336 nan 8.360 nan 0.000 0.507 492 K N -0.760 119.646 120.400 0.009 0.000 2.361 492 K HA 0.098 4.418 4.320 -0.001 0.000 0.194 492 K C 1.370 177.975 176.600 0.008 0.000 1.032 492 K CA 0.734 57.027 56.287 0.011 0.000 1.048 492 K CB 0.927 33.442 32.500 0.024 0.000 0.842 492 K HN 0.244 nan 8.250 nan 0.000 0.526 493 G N 2.044 110.849 108.800 0.008 0.000 2.184 493 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.264 493 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.264 493 G C 0.228 175.136 174.900 0.013 0.000 0.975 493 G CA 0.159 45.263 45.100 0.006 0.000 0.642 493 G HN 0.316 nan 8.290 nan 0.000 0.536 494 I N 2.270 122.855 120.570 0.024 0.000 2.293 494 I HA 0.442 4.611 4.170 -0.001 0.000 0.299 494 I C 0.920 177.057 176.117 0.032 0.000 1.153 494 I CA -0.266 61.057 61.300 0.038 0.000 1.302 494 I CB -0.240 37.797 38.000 0.061 0.000 1.460 494 I HN 0.337 nan 8.210 nan 0.000 0.552 495 I N 3.255 123.840 120.570 0.025 0.000 3.145 495 I HA 0.737 4.906 4.170 -0.001 0.000 0.313 495 I C -0.794 175.334 176.117 0.018 0.000 1.122 495 I CA -0.806 60.506 61.300 0.020 0.000 0.987 495 I CB 2.404 40.412 38.000 0.013 0.000 1.236 495 I HN 0.435 nan 8.210 nan 0.000 0.453 496 E N 1.458 121.667 120.200 0.015 0.000 2.416 496 E HA 0.582 4.932 4.350 -0.001 0.000 0.273 496 E C -3.054 173.550 176.600 0.007 0.000 0.935 496 E CA -2.408 53.999 56.400 0.012 0.000 0.784 496 E CB 1.885 31.592 29.700 0.013 0.000 1.301 496 E HN 0.257 nan 8.360 nan 0.000 0.454 497 P HA -0.071 nan 4.420 nan 0.000 0.263 497 P C 0.877 178.179 177.300 0.003 0.000 1.195 497 P CA -0.228 62.873 63.100 0.001 0.000 0.762 497 P CB 0.430 32.131 31.700 0.001 0.000 0.799 498 L N 4.963 126.187 121.223 0.002 0.000 2.263 498 L HA -0.184 4.156 4.340 -0.001 0.000 0.216 498 L C 1.881 178.753 176.870 0.004 0.000 1.111 498 L CA 1.981 56.823 54.840 0.003 0.000 0.773 498 L CB -0.591 41.469 42.059 0.002 0.000 0.906 498 L HN 0.435 nan 8.230 nan 0.000 0.439 499 R N -0.612 119.889 120.500 0.003 0.000 2.073 499 R HA -0.106 4.234 4.340 -0.001 0.000 0.229 499 R C 2.230 178.533 176.300 0.005 0.000 1.120 499 R CA 1.579 57.681 56.100 0.004 0.000 0.967 499 R CB -0.146 30.157 30.300 0.005 0.000 0.862 499 R HN 0.318 nan 8.270 nan 0.000 0.436 500 V N 2.031 121.948 119.914 0.004 0.000 2.282 500 V HA -0.309 3.811 4.120 -0.001 0.000 0.249 500 V C 2.452 178.547 176.094 0.002 0.000 1.057 500 V CA 1.881 64.183 62.300 0.003 0.000 1.032 500 V CB -0.459 31.366 31.823 0.003 0.000 0.645 500 V HN 0.311 nan 8.190 nan 0.000 0.447 501 K N 0.222 120.624 120.400 0.004 0.000 2.002 501 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 501 K C 2.180 178.784 176.600 0.008 0.000 1.048 501 K CA 1.423 57.713 56.287 0.005 0.000 0.930 501 K CB -0.445 32.060 32.500 0.008 0.000 0.714 501 K HN 0.452 nan 8.250 nan 0.000 0.438 502 K N 0.723 121.128 120.400 0.008 0.000 2.074 502 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 502 K C 2.243 178.850 176.600 0.011 0.000 1.048 502 K CA 1.654 57.947 56.287 0.010 0.000 0.926 502 K CB -0.075 32.429 32.500 0.006 0.000 0.713 502 K HN 0.029 nan 8.250 nan 0.000 0.444 503 Q N 0.568 120.373 119.800 0.008 0.000 2.172 503 Q HA -0.023 4.316 4.340 -0.001 0.000 0.200 503 Q C 1.723 177.726 176.000 0.005 0.000 0.964 503 Q CA 1.482 57.290 55.803 0.007 0.000 0.855 503 Q CB -0.103 28.638 28.738 0.006 0.000 0.918 503 Q HN 0.303 nan 8.270 nan 0.000 0.444 504 A N 0.624 123.444 122.820 0.001 0.000 1.845 504 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 504 A C 1.881 179.461 177.584 -0.007 0.000 1.195 504 A CA 1.548 53.580 52.037 -0.009 0.000 0.616 504 A CB -0.774 18.216 19.000 -0.016 0.000 0.832 504 A HN 0.415 nan 8.150 nan 0.000 0.443 505 I N 0.024 120.600 120.570 0.010 0.000 2.091 505 I HA -0.273 3.896 4.170 -0.001 0.000 0.239 505 I C 2.340 178.488 176.117 0.051 0.000 1.061 505 I CA 2.031 63.357 61.300 0.044 0.000 1.317 505 I CB -1.477 36.576 38.000 0.089 0.000 1.031 505 I HN 0.388 nan 8.210 nan 0.000 0.401 506 K N 0.562 120.986 120.400 0.040 0.000 2.015 506 K HA -0.237 4.083 4.320 -0.001 0.000 0.220 506 K C 2.409 179.027 176.600 0.030 0.000 1.055 506 K CA 2.563 58.871 56.287 0.035 0.000 0.951 506 K CB -0.145 32.368 32.500 0.022 0.000 0.725 506 K HN 0.157 nan 8.250 nan 0.000 0.449 507 S N -0.121 115.588 115.700 0.015 0.000 2.359 507 S HA -0.228 4.241 4.470 -0.001 0.000 0.222 507 S C 1.956 176.557 174.600 0.002 0.000 1.038 507 S CA 1.459 59.664 58.200 0.008 0.000 1.051 507 S CB -0.454 62.746 63.200 -0.001 0.000 0.944 507 S HN 0.539 nan 8.310 nan 0.000 0.433 508 A N 1.693 124.503 122.820 -0.017 0.000 1.851 508 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 508 A C 2.405 179.966 177.584 -0.038 0.000 1.195 508 A CA 2.543 54.552 52.037 -0.046 0.000 0.622 508 A CB -1.329 17.612 19.000 -0.098 0.000 0.831 508 A HN 0.677 nan 8.150 nan 0.000 0.444 509 S N 0.019 115.711 115.700 -0.013 0.000 2.383 509 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 509 S C 1.678 176.331 174.600 0.089 0.000 1.030 509 S CA 1.573 59.807 58.200 0.057 0.000 1.002 509 S CB -0.596 62.729 63.200 0.209 0.000 0.829 509 S HN 0.671 nan 8.310 nan 0.000 0.467 510 E N 1.805 122.044 120.200 0.066 0.000 2.072 510 E HA -0.009 4.341 4.350 -0.001 0.000 0.191 510 E C 2.560 179.194 176.600 0.057 0.000 0.985 510 E CA 0.960 57.398 56.400 0.064 0.000 0.801 510 E CB -0.459 29.268 29.700 0.045 0.000 0.750 510 E HN 0.693 nan 8.360 nan 0.000 0.452 511 A N 1.943 124.786 122.820 0.038 0.000 1.883 511 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 511 A C 2.444 180.057 177.584 0.049 0.000 1.186 511 A CA 1.944 54.000 52.037 0.032 0.000 0.624 511 A CB -0.699 18.309 19.000 0.014 0.000 0.822 511 A HN 0.286 nan 8.150 nan 0.000 0.444 512 A N 0.126 122.980 122.820 0.057 0.000 1.851 512 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 512 A C 2.126 179.798 177.584 0.148 0.000 1.195 512 A CA 1.646 53.744 52.037 0.102 0.000 0.622 512 A CB -0.784 18.281 19.000 0.108 0.000 0.831 512 A HN 0.499 nan 8.150 nan 0.000 0.444 513 I N -0.658 120.018 120.570 0.178 0.000 2.248 513 I HA -0.336 3.834 4.170 -0.001 0.000 0.248 513 I C 2.742 178.921 176.117 0.103 0.000 1.107 513 I CA 1.982 63.383 61.300 0.169 0.000 1.373 513 I CB -0.350 37.749 38.000 0.166 0.000 1.055 513 I HN 0.530 nan 8.210 nan 0.000 0.418 514 M N 0.857 120.506 119.600 0.080 0.000 2.080 514 M HA -0.235 4.244 4.480 -0.001 0.000 0.260 514 M C 2.316 178.645 176.300 0.049 0.000 1.068 514 M CA 2.072 57.405 55.300 0.056 0.000 1.109 514 M CB -0.043 32.583 32.600 0.043 0.000 1.342 514 M HN 0.132 nan 8.290 nan 0.000 0.405 515 I N 0.233 120.835 120.570 0.052 0.000 2.286 515 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 515 I C 2.158 178.301 176.117 0.042 0.000 1.104 515 I CA 0.927 62.253 61.300 0.044 0.000 1.397 515 I CB -0.417 37.609 38.000 0.044 0.000 1.072 515 I HN 0.341 nan 8.210 nan 0.000 0.417 516 L N 0.471 121.727 121.223 0.055 0.000 2.349 516 L HA -0.188 4.151 4.340 -0.001 0.000 0.220 516 L C 2.404 179.292 176.870 0.030 0.000 1.130 516 L CA 1.183 56.046 54.840 0.039 0.000 0.791 516 L CB -0.474 41.615 42.059 0.050 0.000 0.918 516 L HN 0.251 nan 8.230 nan 0.000 0.444 517 R N -0.520 120.004 120.500 0.040 0.000 2.265 517 R HA 0.211 4.550 4.340 -0.001 0.000 0.194 517 R C 0.470 176.788 176.300 0.030 0.000 0.931 517 R CA 0.051 56.174 56.100 0.038 0.000 1.032 517 R CB 0.335 30.662 30.300 0.045 0.000 0.980 517 R HN 0.259 nan 8.270 nan 0.000 0.497 518 I N 3.072 123.659 120.570 0.027 0.000 2.322 518 I HA -0.020 4.149 4.170 -0.001 0.000 0.292 518 I C 0.681 176.813 176.117 0.024 0.000 1.060 518 I CA 0.004 61.319 61.300 0.026 0.000 1.309 518 I CB 0.854 38.869 38.000 0.024 0.000 1.415 518 I HN 0.087 nan 8.210 nan 0.000 0.492 519 D N 4.223 124.637 120.400 0.024 0.000 2.395 519 D HA 0.083 4.723 4.640 -0.001 0.000 0.213 519 D C -0.237 176.085 176.300 0.037 0.000 1.110 519 D CA 0.016 54.029 54.000 0.022 0.000 0.835 519 D CB 0.476 41.282 40.800 0.010 0.000 0.965 519 D HN 0.501 nan 8.370 nan 0.000 0.505 520 D N -0.380 120.047 120.400 0.046 0.000 2.878 520 D HA 0.291 4.930 4.640 -0.001 0.000 0.211 520 D C -1.725 174.616 176.300 0.069 0.000 1.271 520 D CA -0.572 53.465 54.000 0.060 0.000 0.845 520 D CB 2.174 42.998 40.800 0.040 0.000 1.679 520 D HN -0.177 nan 8.370 nan 0.000 0.536 521 V N 4.184 124.165 119.914 0.112 0.000 2.531 521 V HA 0.570 4.690 4.120 -0.001 0.000 0.301 521 V C -0.109 176.060 176.094 0.125 0.000 1.034 521 V CA -0.610 61.755 62.300 0.108 0.000 0.865 521 V CB 1.644 33.538 31.823 0.119 0.000 0.995 521 V HN 0.543 nan 8.190 nan 0.000 0.424 522 I N 4.155 124.766 120.570 0.069 0.000 2.439 522 I HA 0.776 4.946 4.170 -0.001 0.000 0.283 522 I C 0.096 176.237 176.117 0.039 0.000 1.023 522 I CA -0.405 60.927 61.300 0.053 0.000 1.100 522 I CB 1.740 39.756 38.000 0.027 0.000 1.238 522 I HN 0.714 nan 8.210 nan 0.000 0.445 523 A N 4.021 126.872 122.820 0.052 0.000 2.374 523 A HA 0.885 5.205 4.320 -0.001 0.000 0.317 523 A C 0.343 177.945 177.584 0.030 0.000 1.094 523 A CA -0.224 51.833 52.037 0.034 0.000 0.765 523 A CB 1.805 20.827 19.000 0.036 0.000 1.268 523 A HN 0.789 nan 8.150 nan 0.000 0.438 524 A N 0.704 123.534 122.820 0.017 0.000 2.035 524 A HA 0.454 4.773 4.320 -0.001 0.000 0.208 524 A C 0.502 178.096 177.584 0.016 0.000 1.206 524 A CA 0.665 52.710 52.037 0.014 0.000 0.773 524 A CB 0.281 19.286 19.000 0.008 0.000 0.878 524 A HN 0.451 nan 8.150 nan 0.000 0.469 525 K N -0.409 120.000 120.400 0.015 0.000 2.805 525 K HA 0.610 4.929 4.320 -0.001 0.000 0.276 525 K C -1.106 175.503 176.600 0.015 0.000 1.209 525 K CA 0.682 56.979 56.287 0.016 0.000 1.065 525 K CB 0.626 33.133 32.500 0.010 0.000 1.363 525 K HN 0.586 nan 8.250 nan 0.000 0.546 526 A N 0.000 122.834 122.820 0.023 0.000 2.254 526 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 526 A CA 0.000 52.050 52.037 0.022 0.000 0.836 526 A CB 0.000 19.003 19.000 0.006 0.000 0.831 526 A HN 0.000 nan 8.150 nan 0.000 0.486