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 3ooa_1_A DATA FIRST_RESID 10 DATA SEQUENCE MSVSDGNGPI TFGSNYSDEA PKAAFASLMQ QATTSTTVPV TVNTTDHNTF DATA SEQUENCE QNNISNYLQG TPDSLATWFA GYRLQFFAAQ GLLTPIDDVW DKIGGTFNDA DATA SEQUENCE AKSLSKGLDG HYYLVPLYNY PWVVFYNKSV FQSKGYEVPA SWEAFIALAR DATA SEQUENCE KMQSDGLVPL AFADKDGWPA LGTFDILNLR INGYDYHIKL MKHEVPWTDP DATA SEQUENCE GVTKVFDQWR ELAAYQQKGA NGRTWQDAAK ALENKQAGMM FQGSNQVAAN DATA SEQUENCE YSAKNLPDLD FFVFPAINPQ YGTDYMDAPT DGFILPKKGK NAAAAKKVLQ DATA SEQUENCE YIGTAEAEAA FLKTDHWDVG LANGLIAPTY NDIQKKSVAE IGKCKSVSQF DATA SEQUENCE MDADTVPDMA NAMIKLIQQF IDQPTPETIA TVQKSAEDQA KTIFR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.304 176.300 0.006 0.000 1.140 10 M CA 0.000 55.301 55.300 0.002 0.000 0.988 10 M CB 0.000 32.601 32.600 0.002 0.000 1.302 11 S N 1.198 116.903 115.700 0.007 0.000 2.549 11 S HA 0.303 4.873 4.470 0.167 0.000 0.279 11 S C 1.369 175.975 174.600 0.010 0.000 1.321 11 S CA -0.017 58.189 58.200 0.010 0.000 1.054 11 S CB 1.356 64.562 63.200 0.010 0.000 0.899 11 S HN 0.302 nan 8.310 nan 0.000 0.497 12 V N 3.438 123.360 119.914 0.013 0.000 2.278 12 V HA -0.217 4.003 4.120 0.167 0.000 0.251 12 V C 2.645 178.746 176.094 0.010 0.000 1.062 12 V CA 2.372 64.680 62.300 0.013 0.000 1.038 12 V CB -0.981 30.851 31.823 0.016 0.000 0.646 12 V HN 1.015 nan 8.190 nan 0.000 0.447 13 S N -0.181 115.526 115.700 0.011 0.000 2.413 13 S HA -0.277 4.293 4.470 0.167 0.000 0.237 13 S C 1.502 176.106 174.600 0.006 0.000 1.044 13 S CA 2.154 60.359 58.200 0.009 0.000 1.024 13 S CB -0.480 62.726 63.200 0.009 0.000 0.829 13 S HN 0.723 nan 8.310 nan 0.000 0.475 14 D N 0.425 120.828 120.400 0.005 0.000 2.350 14 D HA 0.195 4.935 4.640 0.167 0.000 0.213 14 D C 0.846 177.146 176.300 0.001 0.000 1.031 14 D CA 0.334 54.336 54.000 0.003 0.000 0.861 14 D CB -0.339 40.462 40.800 0.003 0.000 0.926 14 D HN 0.426 nan 8.370 nan 0.000 0.520 15 G N 0.771 109.572 108.800 0.001 0.000 2.356 15 G HA2 0.311 4.371 3.960 0.167 0.000 0.273 15 G HA3 0.311 4.371 3.960 0.167 0.000 0.273 15 G C -0.117 174.781 174.900 -0.003 0.000 1.213 15 G CA -0.178 44.921 45.100 -0.001 0.000 0.955 15 G HN 0.043 nan 8.290 nan 0.000 0.454 16 N N 0.123 118.821 118.700 -0.005 0.000 2.571 16 N HA 0.773 5.613 4.740 0.167 0.000 0.273 16 N C 0.149 175.655 175.510 -0.007 0.000 1.340 16 N CA 0.233 53.279 53.050 -0.007 0.000 0.789 16 N CB 2.055 40.538 38.487 -0.006 0.000 1.514 16 N HN 0.987 nan 8.380 nan 0.000 0.499 17 G N -0.027 108.768 108.800 -0.008 0.000 2.712 17 G HA2 -0.126 3.934 3.960 0.167 0.000 0.683 17 G HA3 -0.126 3.934 3.960 0.167 0.000 0.683 17 G C -3.106 171.792 174.900 -0.004 0.000 1.320 17 G CA -1.224 43.873 45.100 -0.006 0.000 0.847 17 G HN 0.415 nan 8.290 nan 0.000 0.553 18 P HA 0.531 nan 4.420 nan 0.000 0.271 18 P C 0.250 177.555 177.300 0.009 0.000 1.218 18 P CA -0.108 62.996 63.100 0.007 0.000 0.780 18 P CB 0.602 32.308 31.700 0.011 0.000 0.901 19 I N -1.749 118.833 120.570 0.020 0.000 2.892 19 I HA 0.757 5.028 4.170 0.167 0.000 0.306 19 I C -0.371 175.784 176.117 0.063 0.000 1.078 19 I CA -0.918 60.395 61.300 0.023 0.000 1.032 19 I CB 2.558 40.559 38.000 0.002 0.000 1.229 19 I HN 0.253 nan 8.210 nan 0.000 0.435 20 T N 0.182 114.777 114.554 0.069 0.000 2.950 20 T HA 0.649 5.099 4.350 0.167 0.000 0.288 20 T C -0.986 173.824 174.700 0.185 0.000 1.035 20 T CA -0.548 61.636 62.100 0.139 0.000 1.028 20 T CB 1.938 70.880 68.868 0.124 0.000 1.109 20 T HN 0.593 nan 8.240 nan 0.000 0.514 21 F N 0.604 120.659 119.950 0.175 0.000 2.828 21 F HA 0.508 5.147 4.527 0.186 0.000 0.355 21 F C 0.562 176.515 175.800 0.256 0.000 1.200 21 F CA -0.889 57.254 58.000 0.238 0.000 1.062 21 F CB 1.116 40.283 39.000 0.279 0.000 1.351 21 F HN 1.032 nan 8.300 nan 0.000 0.504 22 G N 2.867 111.995 108.800 0.548 0.000 2.334 22 G HA2 0.331 4.391 3.960 0.167 0.000 0.261 22 G HA3 0.331 4.391 3.960 0.167 0.000 0.261 22 G C -0.603 174.353 174.900 0.093 0.000 1.257 22 G CA -0.098 45.241 45.100 0.398 0.000 0.935 22 G HN 0.533 nan 8.290 nan 0.000 0.480 23 S N 1.331 116.934 115.700 -0.161 0.000 2.502 23 S HA 0.315 4.885 4.470 0.167 0.000 0.304 23 S C 0.850 175.081 174.600 -0.615 0.000 1.097 23 S CA -0.927 57.039 58.200 -0.390 0.000 1.045 23 S CB 1.017 64.151 63.200 -0.111 0.000 1.019 23 S HN 0.675 nan 8.310 nan 0.000 0.481 24 N N 3.137 121.353 118.700 -0.807 0.000 2.322 24 N HA 0.040 4.881 4.740 0.167 0.000 0.194 24 N C -0.813 174.612 175.510 -0.141 0.000 1.126 24 N CA -0.065 52.711 53.050 -0.458 0.000 0.845 24 N CB -0.473 37.791 38.487 -0.371 0.000 0.976 24 N HN 0.539 nan 8.380 nan 0.000 0.475 25 Y N 1.792 122.058 120.300 -0.057 0.000 2.530 25 Y HA 0.138 4.791 4.550 0.171 0.000 0.340 25 Y C 1.558 177.489 175.900 0.052 0.000 1.247 25 Y CA -0.860 57.254 58.100 0.024 0.000 1.727 25 Y CB -0.274 38.196 38.460 0.018 0.000 1.613 25 Y HN 0.223 nan 8.280 nan 0.000 0.464 26 S N -1.714 114.100 115.700 0.190 0.000 2.475 26 S HA 0.049 4.619 4.470 0.167 0.000 0.224 26 S C 0.270 174.938 174.600 0.114 0.000 1.042 26 S CA -0.272 58.013 58.200 0.142 0.000 0.935 26 S CB 0.083 63.365 63.200 0.137 0.000 0.801 26 S HN 0.364 nan 8.310 nan 0.000 0.509 27 D N 2.462 122.921 120.400 0.099 0.000 2.423 27 D HA 0.114 4.854 4.640 0.167 0.000 0.238 27 D C 1.131 177.464 176.300 0.054 0.000 1.142 27 D CA 0.106 54.142 54.000 0.059 0.000 0.884 27 D CB 0.532 41.348 40.800 0.026 0.000 1.199 27 D HN 0.440 nan 8.370 nan 0.000 0.438 28 E N 1.693 121.912 120.200 0.032 0.000 2.048 28 E HA -0.321 4.130 4.350 0.167 0.000 0.202 28 E C 1.628 178.225 176.600 -0.006 0.000 1.021 28 E CA 1.791 58.202 56.400 0.019 0.000 0.825 28 E CB 0.052 29.758 29.700 0.009 0.000 0.756 28 E HN 0.517 nan 8.360 nan 0.000 0.454 29 A N 1.024 123.823 122.820 -0.035 0.000 1.855 29 A HA -0.073 4.347 4.320 0.167 0.000 0.215 29 A C -0.230 177.270 177.584 -0.139 0.000 1.191 29 A CA 1.567 53.549 52.037 -0.092 0.000 0.613 29 A CB -1.530 17.400 19.000 -0.117 0.000 0.829 29 A HN 0.393 nan 8.150 nan 0.000 0.442 30 P HA -0.145 nan 4.420 nan 0.000 0.218 30 P C 1.374 178.645 177.300 -0.049 0.000 1.149 30 P CA 1.467 64.456 63.100 -0.185 0.000 0.817 30 P CB -0.117 31.558 31.700 -0.042 0.000 0.785 31 K N 0.389 120.838 120.400 0.080 0.000 2.009 31 K HA -0.168 4.252 4.320 0.167 0.000 0.210 31 K C 2.127 178.796 176.600 0.114 0.000 1.049 31 K CA 1.834 58.218 56.287 0.162 0.000 0.929 31 K CB -0.645 31.932 32.500 0.128 0.000 0.714 31 K HN -0.044 nan 8.250 nan 0.000 0.440 32 A N 0.854 123.688 122.820 0.024 0.000 1.902 32 A HA -0.107 4.313 4.320 0.167 0.000 0.217 32 A C 2.309 179.868 177.584 -0.041 0.000 1.181 32 A CA 1.942 53.973 52.037 -0.010 0.000 0.623 32 A CB -0.796 18.179 19.000 -0.042 0.000 0.818 32 A HN 0.520 nan 8.150 nan 0.000 0.443 33 A N -1.279 121.468 122.820 -0.122 0.000 1.877 33 A HA -0.037 4.384 4.320 0.167 0.000 0.216 33 A C 2.053 179.658 177.584 0.034 0.000 1.186 33 A CA 1.642 53.548 52.037 -0.218 0.000 0.620 33 A CB -0.710 17.880 19.000 -0.684 0.000 0.822 33 A HN 0.633 nan 8.150 nan 0.000 0.443 34 F N 0.920 120.891 119.950 0.034 0.000 2.186 34 F HA 0.003 4.629 4.527 0.164 0.000 0.299 34 F C 2.516 178.349 175.800 0.055 0.000 1.090 34 F CA 0.817 58.924 58.000 0.178 0.000 1.307 34 F CB -0.500 38.608 39.000 0.180 0.000 1.019 34 F HN 0.249 nan 8.300 nan 0.000 0.489 35 A N -0.837 121.991 122.820 0.013 0.000 1.883 35 A HA -0.234 4.187 4.320 0.167 0.000 0.217 35 A C 2.401 179.907 177.584 -0.131 0.000 1.186 35 A CA 2.066 54.048 52.037 -0.092 0.000 0.624 35 A CB -1.531 17.472 19.000 0.005 0.000 0.822 35 A HN 0.440 nan 8.150 nan 0.000 0.444 36 S N -0.842 114.813 115.700 -0.075 0.000 2.370 36 S HA -0.164 4.407 4.470 0.167 0.000 0.226 36 S C 1.936 176.489 174.600 -0.077 0.000 1.033 36 S CA 1.619 59.779 58.200 -0.066 0.000 1.011 36 S CB -0.463 62.710 63.200 -0.046 0.000 0.852 36 S HN 0.479 nan 8.310 nan 0.000 0.457 37 L N 1.148 122.325 121.223 -0.076 0.000 2.093 37 L HA 0.089 4.530 4.340 0.167 0.000 0.208 37 L C 2.267 179.025 176.870 -0.188 0.000 1.085 37 L CA 1.702 56.516 54.840 -0.044 0.000 0.755 37 L CB -0.508 41.596 42.059 0.074 0.000 0.904 37 L HN 0.312 nan 8.230 nan 0.000 0.435 38 M N -1.270 118.094 119.600 -0.394 0.000 2.319 38 M HA -0.121 4.459 4.480 0.167 0.000 0.265 38 M C 2.177 178.330 176.300 -0.244 0.000 1.068 38 M CA 1.310 56.376 55.300 -0.390 0.000 1.118 38 M CB -0.971 31.304 32.600 -0.543 0.000 1.395 38 M HN 0.398 nan 8.290 nan 0.000 0.435 39 Q N -0.045 119.642 119.800 -0.188 0.000 2.079 39 Q HA -0.165 4.276 4.340 0.167 0.000 0.200 39 Q C 2.085 177.997 176.000 -0.145 0.000 0.974 39 Q CA 1.253 56.975 55.803 -0.134 0.000 0.840 39 Q CB -0.146 28.536 28.738 -0.093 0.000 0.898 39 Q HN 0.598 nan 8.270 nan 0.000 0.430 40 Q N 0.089 119.807 119.800 -0.137 0.000 2.124 40 Q HA -0.133 4.308 4.340 0.167 0.000 0.202 40 Q C 2.120 177.888 176.000 -0.387 0.000 0.977 40 Q CA 1.260 56.980 55.803 -0.138 0.000 0.850 40 Q CB -0.191 28.553 28.738 0.010 0.000 0.901 40 Q HN 0.374 nan 8.270 nan 0.000 0.429 41 A N 0.525 123.002 122.820 -0.572 0.000 1.930 41 A HA -0.151 4.269 4.320 0.167 0.000 0.217 41 A C 2.243 179.518 177.584 -0.515 0.000 1.175 41 A CA 1.682 53.123 52.037 -0.993 0.000 0.627 41 A CB -0.790 17.834 19.000 -0.627 0.000 0.815 41 A HN 0.276 nan 8.150 nan 0.000 0.443 42 T N -0.208 114.166 114.554 -0.300 0.000 2.684 42 T HA -0.135 4.315 4.350 0.167 0.000 0.267 42 T C 2.039 176.642 174.700 -0.162 0.000 1.036 42 T CA 2.096 64.088 62.100 -0.180 0.000 1.148 42 T CB -0.518 68.276 68.868 -0.123 0.000 0.863 42 T HN 0.546 nan 8.240 nan 0.000 0.436 43 T N 1.100 115.557 114.554 -0.162 0.000 2.746 43 T HA -0.091 4.359 4.350 0.167 0.000 0.267 43 T C 2.323 176.957 174.700 -0.110 0.000 1.039 43 T CA 1.517 63.550 62.100 -0.111 0.000 1.142 43 T CB -0.374 68.443 68.868 -0.086 0.000 0.866 43 T HN 0.378 nan 8.240 nan 0.000 0.444 44 S N 0.846 116.442 115.700 -0.173 0.000 2.377 44 S HA -0.102 4.469 4.470 0.167 0.000 0.223 44 S C 2.337 176.885 174.600 -0.088 0.000 1.030 44 S CA 1.816 59.950 58.200 -0.110 0.000 0.970 44 S CB -0.505 62.633 63.200 -0.104 0.000 0.830 44 S HN 0.711 nan 8.310 nan 0.000 0.473 45 T N -2.696 111.766 114.554 -0.153 0.000 3.067 45 T HA 0.137 4.587 4.350 0.167 0.000 0.257 45 T C 1.008 175.673 174.700 -0.059 0.000 1.105 45 T CA 1.360 63.411 62.100 -0.081 0.000 1.104 45 T CB -0.563 68.251 68.868 -0.090 0.000 0.925 45 T HN 0.398 nan 8.240 nan 0.000 0.498 46 T N 0.056 114.566 114.554 -0.073 0.000 6.974 46 T HA -0.153 4.298 4.350 0.167 0.000 0.287 46 T C 0.202 174.875 174.700 -0.045 0.000 2.146 46 T CA 0.719 62.788 62.100 -0.051 0.000 3.451 46 T CB -2.290 66.559 68.868 -0.032 0.000 1.630 46 T HN 0.498 nan 8.240 nan 0.000 1.173 47 V N 3.496 123.379 119.914 -0.052 0.000 2.405 47 V HA 0.285 4.506 4.120 0.167 0.000 0.264 47 V C -1.981 174.088 176.094 -0.041 0.000 1.048 47 V CA -1.542 60.736 62.300 -0.037 0.000 0.966 47 V CB 0.714 32.519 31.823 -0.030 0.000 1.015 47 V HN 0.087 nan 8.190 nan 0.000 0.477 48 P HA 0.156 nan 4.420 nan 0.000 0.271 48 P C -0.580 176.719 177.300 -0.003 0.000 1.233 48 P CA 0.069 63.156 63.100 -0.021 0.000 0.764 48 P CB 0.617 32.310 31.700 -0.011 0.000 0.825 49 V N 4.713 124.624 119.914 -0.006 0.000 2.370 49 V HA 0.285 4.505 4.120 0.167 0.000 0.279 49 V C 0.514 176.638 176.094 0.051 0.000 1.029 49 V CA -0.092 62.231 62.300 0.038 0.000 0.870 49 V CB 1.460 33.303 31.823 0.032 0.000 0.984 49 V HN 0.435 nan 8.190 nan 0.000 0.451 50 T N 4.748 119.361 114.554 0.098 0.000 2.767 50 T HA 0.481 4.931 4.350 0.167 0.000 0.284 50 T C -0.196 174.615 174.700 0.184 0.000 0.973 50 T CA -0.269 61.896 62.100 0.108 0.000 0.996 50 T CB 1.432 70.357 68.868 0.095 0.000 0.927 50 T HN 0.363 nan 8.240 nan 0.000 0.456 51 V N 5.274 125.288 119.914 0.166 0.000 2.383 51 V HA 0.354 4.574 4.120 0.167 0.000 0.275 51 V C 0.032 176.258 176.094 0.219 0.000 1.036 51 V CA -0.985 61.462 62.300 0.245 0.000 0.889 51 V CB 0.937 32.893 31.823 0.222 0.000 0.985 51 V HN 0.744 nan 8.190 nan 0.000 0.459 52 N N 3.068 121.920 118.700 0.253 0.000 2.501 52 N HA 0.338 5.178 4.740 0.167 0.000 0.245 52 N C -0.110 175.511 175.510 0.185 0.000 0.974 52 N CA -0.197 52.979 53.050 0.209 0.000 0.941 52 N CB 1.702 40.326 38.487 0.228 0.000 1.122 52 N HN 0.579 nan 8.380 nan 0.000 0.507 53 T N 1.467 116.111 114.554 0.150 0.000 2.845 53 T HA 0.426 4.877 4.350 0.167 0.000 0.288 53 T C 0.272 175.037 174.700 0.109 0.000 0.980 53 T CA 0.015 62.180 62.100 0.108 0.000 1.071 53 T CB 0.824 69.765 68.868 0.123 0.000 0.941 53 T HN 0.239 nan 8.240 nan 0.000 0.487 54 T N 2.622 117.224 114.554 0.080 0.000 2.893 54 T HA 0.291 4.741 4.350 0.167 0.000 0.291 54 T C -0.631 174.148 174.700 0.132 0.000 1.028 54 T CA -0.922 61.267 62.100 0.148 0.000 0.995 54 T CB 1.245 70.292 68.868 0.298 0.000 1.051 54 T HN 0.448 nan 8.240 nan 0.000 0.470 55 D N 1.810 122.294 120.400 0.140 0.000 2.658 55 D HA -0.025 4.715 4.640 0.167 0.000 0.230 55 D C 1.228 177.634 176.300 0.177 0.000 1.118 55 D CA 0.635 54.721 54.000 0.144 0.000 0.848 55 D CB 0.390 41.264 40.800 0.122 0.000 1.160 55 D HN 0.691 nan 8.370 nan 0.000 0.497 56 H N 3.902 123.024 119.070 0.087 0.000 2.272 56 H HA -0.241 4.417 4.556 0.169 0.000 0.289 56 H C 1.232 176.647 175.328 0.145 0.000 1.100 56 H CA 2.646 58.747 56.048 0.088 0.000 1.209 56 H CB 0.089 29.882 29.762 0.052 0.000 1.348 56 H HN 0.535 nan 8.280 nan 0.000 0.481 57 N N -1.384 117.384 118.700 0.114 0.000 2.166 57 N HA -0.139 4.701 4.740 0.167 0.000 0.186 57 N C 1.685 177.234 175.510 0.065 0.000 1.019 57 N CA 1.389 54.475 53.050 0.061 0.000 0.856 57 N CB -0.059 38.492 38.487 0.107 0.000 0.993 57 N HN 0.363 nan 8.380 nan 0.000 0.426 58 T N 0.742 115.352 114.554 0.093 0.000 2.708 58 T HA -0.141 4.309 4.350 0.167 0.000 0.266 58 T C 1.509 176.255 174.700 0.077 0.000 1.037 58 T CA 0.842 62.992 62.100 0.083 0.000 1.146 58 T CB -0.449 68.476 68.868 0.094 0.000 0.865 58 T HN 0.176 nan 8.240 nan 0.000 0.435 59 F N 2.471 122.402 119.950 -0.031 0.000 2.091 59 F HA -0.233 4.386 4.527 0.154 0.000 0.299 59 F C 2.672 178.485 175.800 0.021 0.000 1.103 59 F CA 1.967 59.926 58.000 -0.068 0.000 1.228 59 F CB -0.370 38.575 39.000 -0.092 0.000 0.984 59 F HN 0.279 nan 8.300 nan 0.000 0.477 60 Q N -0.904 119.034 119.800 0.230 0.000 2.245 60 Q HA -0.128 4.313 4.340 0.167 0.000 0.201 60 Q C 1.560 177.690 176.000 0.217 0.000 0.955 60 Q CA 1.265 57.293 55.803 0.375 0.000 0.870 60 Q CB -0.571 28.387 28.738 0.367 0.000 0.945 60 Q HN 0.329 nan 8.270 nan 0.000 0.461 61 N N 1.374 120.131 118.700 0.095 0.000 2.270 61 N HA -0.108 4.732 4.740 0.167 0.000 0.181 61 N C 0.911 176.425 175.510 0.007 0.000 1.016 61 N CA 1.296 54.380 53.050 0.058 0.000 0.870 61 N CB -0.167 38.344 38.487 0.040 0.000 0.979 61 N HN 0.351 nan 8.380 nan 0.000 0.431 62 N N 0.203 118.864 118.700 -0.065 0.000 2.230 62 N HA 0.103 4.943 4.740 0.167 0.000 0.202 62 N C 1.202 176.585 175.510 -0.211 0.000 1.119 62 N CA -0.189 52.794 53.050 -0.111 0.000 0.851 62 N CB 0.067 38.493 38.487 -0.103 0.000 0.990 62 N HN 0.006 nan 8.380 nan 0.000 0.497 63 I N 0.445 120.848 120.570 -0.277 0.000 2.151 63 I HA -0.291 3.979 4.170 0.167 0.000 0.243 63 I C 2.132 178.007 176.117 -0.404 0.000 1.080 63 I CA 1.637 62.643 61.300 -0.490 0.000 1.339 63 I CB -0.616 37.014 38.000 -0.617 0.000 1.039 63 I HN 0.291 nan 8.210 nan 0.000 0.409 64 S N 0.697 116.259 115.700 -0.230 0.000 2.368 64 S HA -0.184 4.386 4.470 0.167 0.000 0.225 64 S C 1.866 176.367 174.600 -0.166 0.000 1.030 64 S CA 1.373 59.454 58.200 -0.198 0.000 0.999 64 S CB -1.035 62.174 63.200 0.015 0.000 0.844 64 S HN 0.545 nan 8.310 nan 0.000 0.459 65 N N 1.066 119.702 118.700 -0.106 0.000 2.120 65 N HA -0.114 4.726 4.740 0.167 0.000 0.188 65 N C 1.554 177.007 175.510 -0.095 0.000 1.024 65 N CA 1.615 54.615 53.050 -0.082 0.000 0.852 65 N CB -0.742 37.716 38.487 -0.048 0.000 1.003 65 N HN 0.652 nan 8.380 nan 0.000 0.424 66 Y N 2.028 122.173 120.300 -0.259 0.000 2.128 66 Y HA -0.124 4.514 4.550 0.146 0.000 0.284 66 Y C 2.269 178.007 175.900 -0.271 0.000 1.154 66 Y CA 1.459 59.396 58.100 -0.272 0.000 1.149 66 Y CB -0.464 37.748 38.460 -0.413 0.000 0.976 66 Y HN -0.056 nan 8.280 nan 0.000 0.505 67 L N -0.056 121.002 121.223 -0.275 0.000 2.141 67 L HA -0.213 4.228 4.340 0.167 0.000 0.209 67 L C 2.219 178.901 176.870 -0.315 0.000 1.094 67 L CA 1.418 56.029 54.840 -0.382 0.000 0.763 67 L CB -0.471 41.293 42.059 -0.492 0.000 0.908 67 L HN 0.334 nan 8.230 nan 0.000 0.437 68 Q N -0.712 118.940 119.800 -0.246 0.000 2.425 68 Q HA 0.038 4.478 4.340 0.167 0.000 0.204 68 Q C 1.582 177.484 176.000 -0.163 0.000 0.933 68 Q CA 0.460 56.156 55.803 -0.179 0.000 0.939 68 Q CB 0.336 28.996 28.738 -0.130 0.000 1.044 68 Q HN 0.538 nan 8.270 nan 0.000 0.513 69 G N 0.609 109.290 108.800 -0.199 0.000 3.226 69 G HA2 0.039 4.100 3.960 0.167 0.000 0.190 69 G HA3 0.039 4.100 3.960 0.167 0.000 0.190 69 G C 0.126 174.913 174.900 -0.188 0.000 1.988 69 G CA 0.341 45.341 45.100 -0.167 0.000 0.859 69 G HN 0.275 nan 8.290 nan 0.000 0.631 70 T N 0.592 115.017 114.554 -0.215 0.000 3.327 70 T HA 0.566 5.016 4.350 0.167 0.000 0.373 70 T C -2.554 171.957 174.700 -0.315 0.000 1.589 70 T CA -1.331 60.646 62.100 -0.205 0.000 1.497 70 T CB 1.535 70.333 68.868 -0.118 0.000 1.032 70 T HN 0.301 nan 8.240 nan 0.000 0.640 71 P HA 0.322 nan 4.420 nan 0.000 0.275 71 P C -0.316 176.795 177.300 -0.315 0.000 1.266 71 P CA -0.306 62.300 63.100 -0.824 0.000 0.793 71 P CB 0.887 32.029 31.700 -0.930 0.000 1.074 72 D N -0.419 119.925 120.400 -0.093 0.000 2.384 72 D HA 0.037 4.778 4.640 0.167 0.000 0.244 72 D C 1.510 177.808 176.300 -0.003 0.000 1.251 72 D CA -0.070 53.970 54.000 0.067 0.000 0.961 72 D CB 0.455 41.408 40.800 0.256 0.000 1.116 72 D HN 0.266 nan 8.370 nan 0.000 0.484 73 S N -0.728 114.959 115.700 -0.022 0.000 2.402 73 S HA -0.000 4.570 4.470 0.167 0.000 0.229 73 S C 0.890 175.412 174.600 -0.130 0.000 1.021 73 S CA 0.642 58.800 58.200 -0.070 0.000 0.974 73 S CB 0.142 63.303 63.200 -0.066 0.000 0.800 73 S HN 0.291 nan 8.310 nan 0.000 0.484 74 L N -0.363 120.715 121.223 -0.242 0.000 2.415 74 L HA 0.771 5.212 4.340 0.167 0.000 0.256 74 L C -1.063 175.675 176.870 -0.219 0.000 1.010 74 L CA -0.837 53.741 54.840 -0.436 0.000 0.826 74 L CB 2.152 43.497 42.059 -1.191 0.000 1.405 74 L HN 0.083 nan 8.230 nan 0.000 0.410 75 A N -0.002 122.870 122.820 0.086 0.000 2.549 75 A HA 0.689 5.109 4.320 0.167 0.000 0.297 75 A C -0.491 177.431 177.584 0.563 0.000 1.061 75 A CA -0.546 51.743 52.037 0.420 0.000 0.690 75 A CB 1.674 20.964 19.000 0.483 0.000 1.287 75 A HN 0.647 nan 8.150 nan 0.000 0.402 76 T N -0.044 114.776 114.554 0.443 0.000 2.853 76 T HA 0.415 4.866 4.350 0.167 0.000 0.298 76 T C -0.055 174.819 174.700 0.289 0.000 0.978 76 T CA -0.028 62.162 62.100 0.149 0.000 1.152 76 T CB 0.412 69.054 68.868 -0.377 0.000 0.914 76 T HN 0.749 nan 8.240 nan 0.000 0.539 77 W N 3.852 125.078 121.300 -0.123 0.000 3.019 77 W HA 0.587 5.370 4.660 0.205 0.000 0.412 77 W C -2.048 174.373 176.519 -0.164 0.000 1.087 77 W CA -1.754 55.484 57.345 -0.178 0.000 1.170 77 W CB 1.783 31.155 29.460 -0.147 0.000 1.483 77 W HN 0.703 nan 8.180 nan 0.000 0.606 78 F N 0.275 119.933 119.950 -0.487 0.000 2.645 78 F HA 0.782 5.429 4.527 0.199 0.000 0.310 78 F C -0.202 175.495 175.800 -0.172 0.000 1.102 78 F CA -1.365 56.416 58.000 -0.365 0.000 0.952 78 F CB 0.086 38.809 39.000 -0.461 0.000 1.326 78 F HN 0.340 nan 8.300 nan 0.000 0.456 79 A N 1.088 123.996 122.820 0.147 0.000 2.448 79 A HA 0.724 5.144 4.320 0.167 0.000 0.239 79 A C 0.749 178.452 177.584 0.199 0.000 1.080 79 A CA 0.732 52.859 52.037 0.150 0.000 0.779 79 A CB -0.635 18.438 19.000 0.122 0.000 1.026 79 A HN 2.468 nan 8.150 nan 0.000 0.499 80 G N -1.095 107.801 108.800 0.160 0.000 2.297 80 G HA2 -0.078 3.982 3.960 0.167 0.000 0.209 80 G HA3 -0.078 3.982 3.960 0.167 0.000 0.209 80 G C 0.431 175.423 174.900 0.154 0.000 1.267 80 G CA 0.396 45.597 45.100 0.169 0.000 1.127 80 G HN 1.407 nan 8.290 nan 0.000 0.498 81 Y N 1.297 121.625 120.300 0.047 0.000 2.114 81 Y HA -0.041 4.609 4.550 0.167 0.000 0.284 81 Y C 3.232 179.102 175.900 -0.049 0.000 1.143 81 Y CA 2.679 60.780 58.100 0.003 0.000 1.135 81 Y CB -0.095 38.366 38.460 0.002 0.000 0.980 81 Y HN 0.445 nan 8.280 nan 0.000 0.499 82 R N -0.351 120.306 120.500 0.261 0.000 2.115 82 R HA -0.145 4.295 4.340 0.167 0.000 0.230 82 R C 2.129 178.045 176.300 -0.639 0.000 1.111 82 R CA 1.275 57.292 56.100 -0.138 0.000 0.976 82 R CB -0.519 29.787 30.300 0.010 0.000 0.870 82 R HN 0.389 nan 8.270 nan 0.000 0.445 83 L N 1.320 122.460 121.223 -0.138 0.000 2.017 83 L HA -0.196 4.244 4.340 0.167 0.000 0.208 83 L C 2.077 178.848 176.870 -0.165 0.000 1.073 83 L CA 1.803 56.604 54.840 -0.065 0.000 0.745 83 L CB -0.344 41.812 42.059 0.162 0.000 0.894 83 L HN 0.062 nan 8.230 nan 0.000 0.432 84 Q N -0.929 118.782 119.800 -0.149 0.000 2.084 84 Q HA -0.223 4.217 4.340 0.167 0.000 0.202 84 Q C 2.285 178.164 176.000 -0.202 0.000 0.978 84 Q CA 1.915 57.611 55.803 -0.178 0.000 0.844 84 Q CB -0.835 27.798 28.738 -0.175 0.000 0.898 84 Q HN 0.551 nan 8.270 nan 0.000 0.426 85 F N 1.082 120.802 119.950 -0.383 0.000 2.095 85 F HA -0.226 4.405 4.527 0.174 0.000 0.298 85 F C 1.865 177.576 175.800 -0.148 0.000 1.104 85 F CA 1.055 58.882 58.000 -0.288 0.000 1.232 85 F CB -0.287 38.563 39.000 -0.249 0.000 0.987 85 F HN -0.072 nan 8.300 nan 0.000 0.475 86 F N 0.523 120.409 119.950 -0.108 0.000 2.126 86 F HA -0.161 4.434 4.527 0.113 0.000 0.299 86 F C 2.635 178.221 175.800 -0.357 0.000 1.096 86 F CA 0.822 58.677 58.000 -0.241 0.000 1.255 86 F CB -1.952 36.915 39.000 -0.222 0.000 0.997 86 F HN 0.058 nan 8.300 nan 0.000 0.479 87 A N 0.070 122.722 122.820 -0.280 0.000 1.902 87 A HA -0.012 4.408 4.320 0.167 0.000 0.217 87 A C 2.451 179.809 177.584 -0.376 0.000 1.181 87 A CA 1.861 53.545 52.037 -0.588 0.000 0.623 87 A CB -1.245 17.122 19.000 -1.055 0.000 0.818 87 A HN 0.297 nan 8.150 nan 0.000 0.443 88 A N -1.002 121.622 122.820 -0.327 0.000 2.015 88 A HA -0.126 4.295 4.320 0.167 0.000 0.219 88 A C 2.004 179.411 177.584 -0.296 0.000 1.163 88 A CA 1.369 53.240 52.037 -0.277 0.000 0.646 88 A CB -0.415 18.416 19.000 -0.282 0.000 0.806 88 A HN 0.653 nan 8.150 nan 0.000 0.448 89 Q N -1.550 118.030 119.800 -0.367 0.000 2.435 89 Q HA 0.157 4.597 4.340 0.167 0.000 0.207 89 Q C 1.131 177.018 176.000 -0.187 0.000 0.956 89 Q CA 0.416 56.034 55.803 -0.309 0.000 0.917 89 Q CB -0.030 28.512 28.738 -0.327 0.000 0.997 89 Q HN 0.870 nan 8.270 nan 0.000 0.497 90 G N 0.837 109.537 108.800 -0.166 0.000 2.147 90 G HA2 -0.263 3.797 3.960 0.167 0.000 0.244 90 G HA3 -0.263 3.797 3.960 0.167 0.000 0.244 90 G C 0.481 175.320 174.900 -0.101 0.000 1.005 90 G CA 0.166 45.200 45.100 -0.110 0.000 0.713 90 G HN 0.356 nan 8.290 nan 0.000 0.515 91 L N -0.898 120.251 121.223 -0.124 0.000 2.558 91 L HA 0.394 4.834 4.340 0.167 0.000 0.225 91 L C 1.088 177.892 176.870 -0.110 0.000 1.128 91 L CA 0.428 55.185 54.840 -0.140 0.000 0.868 91 L CB -0.012 41.923 42.059 -0.205 0.000 1.006 91 L HN 0.240 nan 8.230 nan 0.000 0.454 92 L N -1.102 120.091 121.223 -0.051 0.000 2.381 92 L HA 0.420 4.860 4.340 0.167 0.000 0.268 92 L C -0.212 176.761 176.870 0.172 0.000 0.997 92 L CA -0.532 54.341 54.840 0.055 0.000 0.818 92 L CB 2.081 44.195 42.059 0.092 0.000 1.310 92 L HN -0.230 nan 8.230 nan 0.000 0.416 93 T N 3.106 117.753 114.554 0.156 0.000 2.832 93 T HA 0.292 4.743 4.350 0.167 0.000 0.296 93 T C -2.374 172.405 174.700 0.132 0.000 0.968 93 T CA -0.948 61.223 62.100 0.118 0.000 1.107 93 T CB 0.912 69.810 68.868 0.050 0.000 0.916 93 T HN 0.325 nan 8.240 nan 0.000 0.517 94 P HA 0.287 nan 4.420 nan 0.000 0.274 94 P C -0.011 177.219 177.300 -0.117 0.000 1.231 94 P CA -0.377 62.524 63.100 -0.333 0.000 0.790 94 P CB 0.506 31.950 31.700 -0.426 0.000 0.951 95 I N -2.496 118.039 120.570 -0.059 0.000 3.083 95 I HA 0.300 4.571 4.170 0.167 0.000 0.336 95 I C 0.188 176.431 176.117 0.210 0.000 1.497 95 I CA -0.408 60.955 61.300 0.106 0.000 0.936 95 I CB 0.200 38.311 38.000 0.185 0.000 1.671 95 I HN -0.082 nan 8.210 nan 0.000 0.535 96 D N 2.863 123.369 120.400 0.176 0.000 2.182 96 D HA -0.196 4.544 4.640 0.167 0.000 0.201 96 D C 1.606 178.027 176.300 0.200 0.000 0.986 96 D CA 1.999 56.156 54.000 0.263 0.000 0.847 96 D CB 0.070 41.013 40.800 0.237 0.000 0.942 96 D HN 0.680 nan 8.370 nan 0.000 0.467 97 D N 0.423 120.902 120.400 0.131 0.000 2.117 97 D HA -0.122 4.619 4.640 0.167 0.000 0.198 97 D C 2.120 178.465 176.300 0.074 0.000 0.982 97 D CA 0.484 54.538 54.000 0.091 0.000 0.828 97 D CB -0.816 40.020 40.800 0.059 0.000 0.967 97 D HN 0.117 nan 8.370 nan 0.000 0.464 98 V N -0.291 119.668 119.914 0.074 0.000 2.332 98 V HA -0.236 3.984 4.120 0.167 0.000 0.248 98 V C 2.099 178.142 176.094 -0.084 0.000 1.055 98 V CA 1.730 64.030 62.300 -0.002 0.000 1.038 98 V CB -0.826 30.999 31.823 0.003 0.000 0.651 98 V HN 0.244 nan 8.190 nan 0.000 0.450 99 W N 0.034 121.246 121.300 -0.147 0.000 2.678 99 W HA 0.001 4.750 4.660 0.149 0.000 0.256 99 W C 2.129 178.572 176.519 -0.127 0.000 1.280 99 W CA 0.709 57.888 57.345 -0.276 0.000 1.345 99 W CB -0.328 28.640 29.460 -0.819 0.000 1.118 99 W HN 0.271 nan 8.180 nan 0.000 0.629 100 D N 0.084 120.556 120.400 0.120 0.000 2.144 100 D HA -0.173 4.567 4.640 0.167 0.000 0.199 100 D C 1.984 178.312 176.300 0.047 0.000 0.984 100 D CA 1.291 55.347 54.000 0.093 0.000 0.834 100 D CB -0.071 40.777 40.800 0.081 0.000 0.955 100 D HN 0.053 nan 8.370 nan 0.000 0.465 101 K N 1.099 121.500 120.400 0.003 0.000 2.098 101 K HA 0.039 4.460 4.320 0.167 0.000 0.203 101 K C 1.998 178.565 176.600 -0.055 0.000 1.051 101 K CA 0.543 56.816 56.287 -0.023 0.000 0.957 101 K CB -0.208 32.274 32.500 -0.030 0.000 0.738 101 K HN 0.321 nan 8.250 nan 0.000 0.447 102 I N -3.416 117.075 120.570 -0.131 0.000 3.783 102 I HA 0.331 4.601 4.170 0.167 0.000 0.310 102 I C 1.749 177.840 176.117 -0.043 0.000 1.274 102 I CA 0.467 61.673 61.300 -0.156 0.000 1.294 102 I CB -0.240 37.580 38.000 -0.300 0.000 1.051 102 I HN 0.027 nan 8.210 nan 0.000 0.435 103 G N 2.048 110.878 108.800 0.051 0.000 2.503 103 G HA2 -0.267 3.793 3.960 0.167 0.000 0.221 103 G HA3 -0.267 3.793 3.960 0.167 0.000 0.221 103 G C 1.573 176.631 174.900 0.263 0.000 1.131 103 G CA 0.936 46.228 45.100 0.321 0.000 0.756 103 G HN 0.551 nan 8.290 nan 0.000 0.572 104 G N -0.560 108.312 108.800 0.120 0.000 2.535 104 G HA2 0.015 4.076 3.960 0.167 0.000 0.218 104 G HA3 0.015 4.076 3.960 0.167 0.000 0.218 104 G C 1.537 176.434 174.900 -0.005 0.000 1.122 104 G CA 1.448 46.588 45.100 0.066 0.000 0.769 104 G HN 0.412 nan 8.290 nan 0.000 0.549 105 T N 0.073 114.573 114.554 -0.090 0.000 3.081 105 T HA 0.319 4.769 4.350 0.167 0.000 0.250 105 T C -0.153 174.185 174.700 -0.605 0.000 1.100 105 T CA 0.144 61.989 62.100 -0.426 0.000 1.038 105 T CB 0.024 68.460 68.868 -0.720 0.000 0.962 105 T HN 0.128 nan 8.240 nan 0.000 0.516 106 F N 2.236 122.252 119.950 0.108 0.000 2.577 106 F HA 0.488 5.123 4.527 0.180 0.000 0.318 106 F C 0.352 176.264 175.800 0.186 0.000 1.065 106 F CA -1.899 56.210 58.000 0.180 0.000 0.929 106 F CB 1.180 40.367 39.000 0.311 0.000 1.237 106 F HN -0.093 nan 8.300 nan 0.000 0.468 107 N N -0.249 118.659 118.700 0.347 0.000 2.418 107 N HA 0.128 4.968 4.740 0.167 0.000 0.283 107 N C 0.247 175.891 175.510 0.225 0.000 1.267 107 N CA -0.349 52.838 53.050 0.229 0.000 0.975 107 N CB 0.283 38.868 38.487 0.164 0.000 1.167 107 N HN 0.470 nan 8.380 nan 0.000 0.581 108 D N -0.664 119.825 120.400 0.148 0.000 2.144 108 D HA -0.054 4.687 4.640 0.167 0.000 0.199 108 D C 1.638 177.989 176.300 0.085 0.000 0.984 108 D CA 1.736 55.802 54.000 0.109 0.000 0.834 108 D CB -0.573 40.269 40.800 0.070 0.000 0.955 108 D HN 0.688 nan 8.370 nan 0.000 0.465 109 A N 0.872 123.744 122.820 0.088 0.000 1.930 109 A HA 0.041 4.461 4.320 0.167 0.000 0.217 109 A C 2.292 179.928 177.584 0.085 0.000 1.175 109 A CA 1.836 53.907 52.037 0.056 0.000 0.627 109 A CB -0.577 18.456 19.000 0.056 0.000 0.815 109 A HN 0.217 nan 8.150 nan 0.000 0.443 110 A N 0.025 122.942 122.820 0.162 0.000 1.902 110 A HA -0.155 4.265 4.320 0.167 0.000 0.217 110 A C 2.097 179.764 177.584 0.138 0.000 1.181 110 A CA 1.808 53.965 52.037 0.200 0.000 0.623 110 A CB -0.416 18.804 19.000 0.365 0.000 0.818 110 A HN 0.537 nan 8.150 nan 0.000 0.443 111 K N -0.074 120.404 120.400 0.130 0.000 2.057 111 K HA -0.089 4.331 4.320 0.167 0.000 0.207 111 K C 2.365 178.907 176.600 -0.097 0.000 1.049 111 K CA 1.581 57.862 56.287 -0.010 0.000 0.931 111 K CB -0.215 32.340 32.500 0.092 0.000 0.714 111 K HN 0.428 nan 8.250 nan 0.000 0.440 112 S N 1.562 117.231 115.700 -0.052 0.000 2.368 112 S HA -0.123 4.448 4.470 0.167 0.000 0.225 112 S C 1.873 176.448 174.600 -0.042 0.000 1.030 112 S CA 1.447 59.601 58.200 -0.076 0.000 0.999 112 S CB -0.279 62.886 63.200 -0.058 0.000 0.844 112 S HN 0.299 nan 8.310 nan 0.000 0.459 113 L N 0.125 121.351 121.223 0.005 0.000 2.465 113 L HA 0.280 4.721 4.340 0.167 0.000 0.224 113 L C 1.493 178.398 176.870 0.058 0.000 1.145 113 L CA 1.147 56.017 54.840 0.050 0.000 0.834 113 L CB -0.609 41.495 42.059 0.075 0.000 0.944 113 L HN -0.042 nan 8.230 nan 0.000 0.451 114 S N -1.196 114.517 115.700 0.021 0.000 2.556 114 S HA 0.213 4.783 4.470 0.167 0.000 0.216 114 S C 0.626 175.243 174.600 0.028 0.000 0.970 114 S CA -0.070 58.169 58.200 0.065 0.000 0.912 114 S CB -0.062 63.176 63.200 0.065 0.000 0.790 114 S HN 0.419 nan 8.310 nan 0.000 0.504 115 K N 1.084 121.433 120.400 -0.085 0.000 2.123 115 K HA 0.565 4.985 4.320 0.167 0.000 0.248 115 K C 0.529 177.164 176.600 0.059 0.000 0.969 115 K CA -0.517 55.685 56.287 -0.142 0.000 0.882 115 K CB 1.259 33.537 32.500 -0.369 0.000 1.080 115 K HN 0.193 nan 8.250 nan 0.000 0.441 116 G N 0.684 109.615 108.800 0.219 0.000 2.547 116 G HA2 0.192 4.252 3.960 0.167 0.000 0.291 116 G HA3 0.192 4.252 3.960 0.167 0.000 0.291 116 G C 0.760 175.675 174.900 0.025 0.000 1.211 116 G CA -0.608 44.569 45.100 0.128 0.000 0.950 116 G HN 0.567 nan 8.290 nan 0.000 0.504 117 L N -0.001 121.208 121.223 -0.024 0.000 2.349 117 L HA -0.040 4.401 4.340 0.167 0.000 0.220 117 L C 2.011 178.866 176.870 -0.025 0.000 1.130 117 L CA 1.228 56.043 54.840 -0.041 0.000 0.791 117 L CB -0.259 41.762 42.059 -0.064 0.000 0.918 117 L HN 0.657 nan 8.230 nan 0.000 0.444 118 D N -0.810 119.609 120.400 0.030 0.000 2.340 118 D HA 0.041 4.781 4.640 0.167 0.000 0.220 118 D C 1.598 177.855 176.300 -0.072 0.000 1.039 118 D CA 0.703 54.731 54.000 0.047 0.000 0.866 118 D CB 0.057 40.980 40.800 0.204 0.000 0.913 118 D HN 0.213 nan 8.370 nan 0.000 0.523 119 G N -0.243 108.485 108.800 -0.119 0.000 2.205 119 G HA2 -0.279 3.782 3.960 0.167 0.000 0.261 119 G HA3 -0.279 3.782 3.960 0.167 0.000 0.261 119 G C 0.176 174.818 174.900 -0.430 0.000 0.980 119 G CA 0.194 45.125 45.100 -0.282 0.000 0.632 119 G HN 0.551 nan 8.290 nan 0.000 0.533 120 H N -0.610 118.352 119.070 -0.180 0.000 2.551 120 H HA 0.440 5.099 4.556 0.173 0.000 0.358 120 H C 0.068 175.110 175.328 -0.477 0.000 1.151 120 H CA -0.083 55.782 56.048 -0.305 0.000 1.374 120 H CB 0.493 30.086 29.762 -0.283 0.000 1.473 120 H HN 0.211 nan 8.280 nan 0.000 0.574 121 Y N 0.870 120.976 120.300 -0.323 0.000 2.319 121 Y HA -0.003 4.637 4.550 0.151 0.000 0.328 121 Y C 0.312 175.915 175.900 -0.496 0.000 1.133 121 Y CA 0.184 58.042 58.100 -0.405 0.000 1.265 121 Y CB 0.490 38.601 38.460 -0.582 0.000 1.218 121 Y HN 0.564 nan 8.280 nan 0.000 0.508 122 Y N 0.940 121.352 120.300 0.187 0.000 2.425 122 Y HA 0.314 4.876 4.550 0.020 0.000 0.261 122 Y C -0.471 175.574 175.900 0.240 0.000 1.084 122 Y CA -0.393 57.818 58.100 0.185 0.000 1.248 122 Y CB 0.823 39.355 38.460 0.121 0.000 1.270 122 Y HN 0.417 nan 8.280 nan 0.000 0.524 123 L N 0.202 121.665 121.223 0.401 0.000 2.354 123 L HA 0.781 5.221 4.340 0.167 0.000 0.269 123 L C -1.198 175.967 176.870 0.491 0.000 1.005 123 L CA -0.869 54.201 54.840 0.384 0.000 0.819 123 L CB 1.904 44.139 42.059 0.294 0.000 1.311 123 L HN -0.281 nan 8.230 nan 0.000 0.423 124 V N 5.747 125.893 119.914 0.388 0.000 2.357 124 V HA 0.508 4.728 4.120 0.167 0.000 0.284 124 V C -2.133 174.086 176.094 0.208 0.000 1.018 124 V CA -1.365 61.097 62.300 0.269 0.000 0.841 124 V CB 1.274 33.205 31.823 0.180 0.000 0.991 124 V HN 0.677 nan 8.190 nan 0.000 0.437 125 P HA 0.312 nan 4.420 nan 0.000 0.279 125 P C 0.003 177.353 177.300 0.083 0.000 1.252 125 P CA -0.281 62.836 63.100 0.027 0.000 0.811 125 P CB 2.494 34.203 31.700 0.016 0.000 1.035 126 L N 1.428 122.652 121.223 0.002 0.000 2.638 126 L HA 0.325 4.766 4.340 0.167 0.000 0.195 126 L C -0.044 176.953 176.870 0.213 0.000 1.065 126 L CA 1.041 55.960 54.840 0.132 0.000 0.859 126 L CB -0.114 42.016 42.059 0.119 0.000 1.269 126 L HN 0.524 nan 8.230 nan 0.000 0.484 127 Y N -1.362 119.046 120.300 0.180 0.000 2.670 127 Y HA 0.683 5.337 4.550 0.175 0.000 0.334 127 Y C -1.092 174.919 175.900 0.186 0.000 1.185 127 Y CA -1.633 56.594 58.100 0.211 0.000 1.053 127 Y CB 0.412 39.021 38.460 0.247 0.000 1.298 127 Y HN 0.192 nan 8.280 nan 0.000 0.459 128 N N -0.471 118.501 118.700 0.454 0.000 3.106 128 N HA 0.600 5.440 4.740 0.167 0.000 0.253 128 N C -1.987 173.749 175.510 0.377 0.000 1.506 128 N CA -0.912 52.346 53.050 0.346 0.000 0.876 128 N CB 1.892 40.459 38.487 0.135 0.000 1.452 128 N HN 1.024 nan 8.380 nan 0.000 0.542 129 Y N -4.179 116.232 120.300 0.185 0.000 2.597 129 Y HA 0.845 5.495 4.550 0.166 0.000 0.340 129 Y C -3.293 172.665 175.900 0.097 0.000 1.097 129 Y CA -2.026 56.147 58.100 0.121 0.000 1.037 129 Y CB 1.854 40.375 38.460 0.102 0.000 1.305 129 Y HN 0.478 nan 8.280 nan 0.000 0.463 130 P HA 0.232 nan 4.420 nan 0.000 0.290 130 P C -1.739 175.525 177.300 -0.061 0.000 1.283 130 P CA -0.257 62.812 63.100 -0.051 0.000 0.869 130 P CB 1.558 33.145 31.700 -0.187 0.000 1.100 131 W N 2.810 123.974 121.300 -0.226 0.000 2.283 131 W HA 0.434 5.194 4.660 0.167 0.000 0.317 131 W C -0.144 176.160 176.519 -0.359 0.000 1.042 131 W CA 0.189 57.338 57.345 -0.327 0.000 1.348 131 W CB 0.963 30.276 29.460 -0.244 0.000 1.216 131 W HN 0.172 nan 8.180 nan 0.000 0.404 132 V N 0.551 120.196 119.914 -0.448 0.000 3.165 132 V HA 0.674 4.894 4.120 0.167 0.000 0.309 132 V C -0.841 175.082 176.094 -0.284 0.000 1.267 132 V CA -1.476 60.653 62.300 -0.286 0.000 1.067 132 V CB 1.507 32.908 31.823 -0.703 0.000 1.082 132 V HN -0.090 nan 8.190 nan 0.000 0.451 133 V N 1.737 121.531 119.914 -0.200 0.000 2.348 133 V HA 0.460 4.681 4.120 0.167 0.000 0.270 133 V C -0.376 175.405 176.094 -0.522 0.000 1.037 133 V CA 0.070 62.201 62.300 -0.281 0.000 0.872 133 V CB 0.181 31.628 31.823 -0.627 0.000 1.002 133 V HN 0.634 nan 8.190 nan 0.000 0.464 134 F N 5.375 125.293 119.950 -0.053 0.000 2.370 134 F HA 0.720 5.347 4.527 0.166 0.000 0.324 134 F C 0.113 175.999 175.800 0.142 0.000 1.116 134 F CA -0.116 57.889 58.000 0.007 0.000 1.123 134 F CB 1.168 40.119 39.000 -0.081 0.000 1.238 134 F HN 0.621 nan 8.300 nan 0.000 0.536 135 Y N -1.104 119.265 120.300 0.114 0.000 2.741 135 Y HA 0.430 5.080 4.550 0.167 0.000 0.339 135 Y C -1.840 174.080 175.900 0.033 0.000 1.226 135 Y CA -1.779 56.356 58.100 0.058 0.000 1.072 135 Y CB 0.765 39.113 38.460 -0.186 0.000 1.331 135 Y HN 0.421 nan 8.280 nan 0.000 0.453 136 N N 2.304 121.127 118.700 0.205 0.000 2.422 136 N HA 0.248 5.089 4.740 0.167 0.000 0.266 136 N C 0.023 175.634 175.510 0.167 0.000 1.007 136 N CA -0.535 52.589 53.050 0.124 0.000 0.941 136 N CB 2.119 40.757 38.487 0.252 0.000 1.115 136 N HN 0.740 nan 8.380 nan 0.000 0.492 137 K N 0.772 121.156 120.400 -0.026 0.000 2.044 137 K HA -0.178 4.242 4.320 0.167 0.000 0.210 137 K C 1.907 178.639 176.600 0.220 0.000 1.049 137 K CA 1.812 58.167 56.287 0.113 0.000 0.927 137 K CB -0.015 32.491 32.500 0.011 0.000 0.713 137 K HN 0.561 nan 8.250 nan 0.000 0.443 138 S N 0.639 116.436 115.700 0.161 0.000 2.399 138 S HA -0.115 4.456 4.470 0.167 0.000 0.231 138 S C 2.140 176.842 174.600 0.170 0.000 1.022 138 S CA 1.259 59.543 58.200 0.141 0.000 0.983 138 S CB -0.593 62.670 63.200 0.105 0.000 0.803 138 S HN 0.037 nan 8.310 nan 0.000 0.480 139 V N 0.729 120.798 119.914 0.257 0.000 2.323 139 V HA -0.045 4.175 4.120 0.167 0.000 0.244 139 V C 2.286 178.541 176.094 0.268 0.000 1.041 139 V CA 1.615 64.078 62.300 0.270 0.000 1.025 139 V CB -1.029 31.034 31.823 0.398 0.000 0.656 139 V HN 0.392 nan 8.190 nan 0.000 0.451 140 F N 0.474 120.535 119.950 0.186 0.000 2.171 140 F HA -0.189 4.438 4.527 0.168 0.000 0.300 140 F C 2.544 178.339 175.800 -0.008 0.000 1.090 140 F CA 1.835 59.918 58.000 0.138 0.000 1.293 140 F CB -0.770 38.386 39.000 0.260 0.000 1.013 140 F HN 0.193 nan 8.300 nan 0.000 0.486 141 Q N 0.032 119.964 119.800 0.220 0.000 2.016 141 Q HA -0.155 4.286 4.340 0.167 0.000 0.200 141 Q C 2.485 178.483 176.000 -0.003 0.000 0.978 141 Q CA 2.280 58.142 55.803 0.097 0.000 0.833 141 Q CB -0.774 28.024 28.738 0.101 0.000 0.895 141 Q HN 0.219 nan 8.270 nan 0.000 0.427 142 S N -0.721 114.968 115.700 -0.017 0.000 2.383 142 S HA -0.068 4.503 4.470 0.167 0.000 0.227 142 S C 1.437 175.941 174.600 -0.160 0.000 1.026 142 S CA 1.215 59.378 58.200 -0.062 0.000 0.981 142 S CB -0.080 63.103 63.200 -0.028 0.000 0.818 142 S HN 0.445 nan 8.310 nan 0.000 0.472 143 K N -0.131 120.068 120.400 -0.334 0.000 2.374 143 K HA 0.261 4.681 4.320 0.167 0.000 0.196 143 K C 0.844 177.091 176.600 -0.588 0.000 1.023 143 K CA 0.457 56.413 56.287 -0.552 0.000 1.103 143 K CB 0.349 32.280 32.500 -0.950 0.000 0.848 143 K HN 0.442 nan 8.250 nan 0.000 0.528 144 G N 1.936 110.493 108.800 -0.404 0.000 2.291 144 G HA2 -0.237 3.823 3.960 0.167 0.000 0.271 144 G HA3 -0.237 3.823 3.960 0.167 0.000 0.271 144 G C -0.689 174.129 174.900 -0.137 0.000 1.099 144 G CA -0.241 44.733 45.100 -0.209 0.000 0.919 144 G HN 0.121 nan 8.290 nan 0.000 0.496 145 Y N -0.312 119.844 120.300 -0.240 0.000 2.387 145 Y HA 0.714 5.364 4.550 0.167 0.000 0.330 145 Y C 0.644 176.376 175.900 -0.280 0.000 1.133 145 Y CA -1.917 55.904 58.100 -0.465 0.000 1.152 145 Y CB 1.342 39.106 38.460 -1.160 0.000 1.215 145 Y HN 0.260 nan 8.280 nan 0.000 0.466 146 E N 0.208 120.354 120.200 -0.090 0.000 2.221 146 E HA 0.502 4.952 4.350 0.167 0.000 0.268 146 E C -1.081 175.456 176.600 -0.104 0.000 0.933 146 E CA -0.954 55.426 56.400 -0.032 0.000 0.809 146 E CB 1.652 31.314 29.700 -0.064 0.000 1.190 146 E HN 0.294 nan 8.360 nan 0.000 0.406 147 V N 4.327 124.169 119.914 -0.120 0.000 2.493 147 V HA 0.117 4.337 4.120 0.167 0.000 0.292 147 V C -1.841 173.981 176.094 -0.452 0.000 1.016 147 V CA -0.820 61.208 62.300 -0.453 0.000 1.097 147 V CB -0.126 31.467 31.823 -0.383 0.000 0.947 147 V HN 0.582 nan 8.190 nan 0.000 0.479 148 P HA 0.355 nan 4.420 nan 0.000 0.287 148 P C -0.011 177.122 177.300 -0.277 0.000 1.281 148 P CA -0.421 62.474 63.100 -0.341 0.000 0.781 148 P CB 1.827 33.394 31.700 -0.222 0.000 0.903 149 A N 3.007 125.734 122.820 -0.156 0.000 2.169 149 A HA 0.220 4.641 4.320 0.167 0.000 0.210 149 A C 0.996 178.554 177.584 -0.043 0.000 1.168 149 A CA 0.581 52.566 52.037 -0.087 0.000 0.813 149 A CB -0.183 18.783 19.000 -0.057 0.000 0.861 149 A HN 0.645 nan 8.150 nan 0.000 0.481 150 S N -3.227 112.452 115.700 -0.035 0.000 2.671 150 S HA 0.389 4.959 4.470 0.167 0.000 0.299 150 S C 0.520 175.172 174.600 0.086 0.000 1.116 150 S CA -0.527 57.694 58.200 0.036 0.000 0.912 150 S CB 0.569 63.792 63.200 0.038 0.000 1.130 150 S HN 0.402 nan 8.310 nan 0.000 0.501 151 W N 1.324 122.601 121.300 -0.039 0.000 2.358 151 W HA -0.124 4.636 4.660 0.167 0.000 0.303 151 W C 1.730 178.275 176.519 0.044 0.000 1.208 151 W CA 2.174 59.527 57.345 0.012 0.000 1.274 151 W CB -0.236 29.241 29.460 0.027 0.000 1.138 151 W HN 1.069 nan 8.180 nan 0.000 0.515 152 E N 0.403 120.680 120.200 0.128 0.000 2.118 152 E HA -0.216 4.234 4.350 0.167 0.000 0.195 152 E C 2.205 178.737 176.600 -0.114 0.000 0.992 152 E CA 1.699 58.098 56.400 -0.002 0.000 0.804 152 E CB -0.291 29.435 29.700 0.044 0.000 0.741 152 E HN 0.179 nan 8.360 nan 0.000 0.458 153 A N 0.219 122.985 122.820 -0.090 0.000 1.968 153 A HA -0.097 4.324 4.320 0.167 0.000 0.217 153 A C 1.875 179.341 177.584 -0.197 0.000 1.169 153 A CA 0.743 52.699 52.037 -0.135 0.000 0.638 153 A CB -0.633 18.301 19.000 -0.110 0.000 0.812 153 A HN 0.469 nan 8.150 nan 0.000 0.446 154 F N 0.900 120.609 119.950 -0.401 0.000 2.113 154 F HA -0.131 4.497 4.527 0.168 0.000 0.297 154 F C 1.916 177.326 175.800 -0.651 0.000 1.103 154 F CA 1.292 58.980 58.000 -0.519 0.000 1.248 154 F CB -0.080 38.557 39.000 -0.605 0.000 0.999 154 F HN 0.128 nan 8.300 nan 0.000 0.475 155 I N 0.653 120.770 120.570 -0.754 0.000 2.252 155 I HA -0.203 4.068 4.170 0.167 0.000 0.245 155 I C 2.732 178.438 176.117 -0.686 0.000 1.102 155 I CA 1.382 62.125 61.300 -0.929 0.000 1.385 155 I CB -2.116 35.469 38.000 -0.691 0.000 1.064 155 I HN 0.220 nan 8.210 nan 0.000 0.414 156 A N 0.786 123.343 122.820 -0.439 0.000 1.940 156 A HA -0.217 4.203 4.320 0.167 0.000 0.219 156 A C 2.317 179.677 177.584 -0.373 0.000 1.176 156 A CA 1.571 53.417 52.037 -0.319 0.000 0.631 156 A CB -0.825 18.046 19.000 -0.214 0.000 0.814 156 A HN 0.400 nan 8.150 nan 0.000 0.446 157 L N -0.556 120.390 121.223 -0.462 0.000 2.072 157 L HA 0.081 4.522 4.340 0.167 0.000 0.205 157 L C 2.575 179.084 176.870 -0.602 0.000 1.079 157 L CA 2.074 56.600 54.840 -0.524 0.000 0.752 157 L CB -0.750 40.984 42.059 -0.541 0.000 0.906 157 L HN 0.293 nan 8.230 nan 0.000 0.436 158 A N -0.249 122.135 122.820 -0.726 0.000 1.930 158 A HA -0.182 4.238 4.320 0.167 0.000 0.217 158 A C 2.408 179.750 177.584 -0.403 0.000 1.175 158 A CA 1.604 53.239 52.037 -0.669 0.000 0.627 158 A CB -0.521 17.836 19.000 -1.072 0.000 0.815 158 A HN 0.501 nan 8.150 nan 0.000 0.443 159 R N -0.482 119.779 120.500 -0.399 0.000 2.096 159 R HA -0.123 4.318 4.340 0.167 0.000 0.235 159 R C 2.340 178.566 176.300 -0.123 0.000 1.127 159 R CA 1.594 57.607 56.100 -0.145 0.000 0.968 159 R CB -0.255 29.975 30.300 -0.117 0.000 0.861 159 R HN 0.582 nan 8.270 nan 0.000 0.440 160 K N 0.783 121.070 120.400 -0.189 0.000 2.057 160 K HA -0.103 4.318 4.320 0.167 0.000 0.206 160 K C 2.092 178.639 176.600 -0.088 0.000 1.050 160 K CA 1.255 57.471 56.287 -0.118 0.000 0.935 160 K CB 0.047 32.469 32.500 -0.130 0.000 0.715 160 K HN 0.088 nan 8.250 nan 0.000 0.439 161 M N 0.647 120.109 119.600 -0.230 0.000 2.108 161 M HA -0.235 4.346 4.480 0.167 0.000 0.261 161 M C 2.239 178.531 176.300 -0.013 0.000 1.066 161 M CA 1.803 57.019 55.300 -0.139 0.000 1.107 161 M CB -0.250 32.190 32.600 -0.266 0.000 1.356 161 M HN 0.208 nan 8.290 nan 0.000 0.406 162 Q N -0.197 119.589 119.800 -0.022 0.000 2.096 162 Q HA -0.177 4.263 4.340 0.167 0.000 0.204 162 Q C 2.207 178.222 176.000 0.024 0.000 0.982 162 Q CA 2.049 57.865 55.803 0.022 0.000 0.850 162 Q CB -0.332 28.433 28.738 0.045 0.000 0.901 162 Q HN 0.637 nan 8.270 nan 0.000 0.422 163 S N 0.798 116.507 115.700 0.013 0.000 2.419 163 S HA -0.154 4.416 4.470 0.167 0.000 0.233 163 S C 1.039 175.658 174.600 0.033 0.000 1.016 163 S CA 1.384 59.595 58.200 0.018 0.000 0.974 163 S CB -0.090 63.114 63.200 0.008 0.000 0.786 163 S HN 0.236 nan 8.310 nan 0.000 0.492 164 D N 1.118 121.550 120.400 0.054 0.000 2.328 164 D HA 0.277 5.018 4.640 0.167 0.000 0.226 164 D C 1.419 177.758 176.300 0.066 0.000 1.066 164 D CA 0.751 54.794 54.000 0.071 0.000 0.861 164 D CB -0.058 40.821 40.800 0.132 0.000 0.912 164 D HN 0.624 nan 8.370 nan 0.000 0.521 165 G N 0.488 109.321 108.800 0.054 0.000 2.143 165 G HA2 -0.262 3.799 3.960 0.167 0.000 0.249 165 G HA3 -0.262 3.799 3.960 0.167 0.000 0.249 165 G C -0.029 174.910 174.900 0.065 0.000 0.981 165 G CA -0.175 44.956 45.100 0.052 0.000 0.665 165 G HN 0.211 nan 8.290 nan 0.000 0.528 166 L N 0.485 121.754 121.223 0.077 0.000 2.343 166 L HA 0.659 5.099 4.340 0.167 0.000 0.275 166 L C 0.887 177.805 176.870 0.080 0.000 1.056 166 L CA -1.112 53.784 54.840 0.092 0.000 0.804 166 L CB 1.815 43.948 42.059 0.122 0.000 1.203 166 L HN -0.019 nan 8.230 nan 0.000 0.440 167 V N 5.597 125.568 119.914 0.095 0.000 2.470 167 V HA 0.117 4.338 4.120 0.167 0.000 0.276 167 V C -1.512 174.648 176.094 0.110 0.000 1.040 167 V CA -0.744 61.618 62.300 0.104 0.000 1.008 167 V CB 0.934 32.829 31.823 0.121 0.000 0.990 167 V HN 0.741 nan 8.190 nan 0.000 0.477 168 P HA -0.023 nan 4.420 nan 0.000 0.214 168 P C 0.082 177.454 177.300 0.121 0.000 1.162 168 P CA 1.029 64.155 63.100 0.044 0.000 0.879 168 P CB 0.248 31.939 31.700 -0.015 0.000 0.786 169 L N -0.916 120.409 121.223 0.170 0.000 2.318 169 L HA 0.481 4.921 4.340 0.167 0.000 0.277 169 L C 0.005 177.051 176.870 0.293 0.000 1.008 169 L CA -1.274 53.715 54.840 0.249 0.000 0.846 169 L CB 1.209 43.426 42.059 0.263 0.000 1.220 169 L HN -0.124 nan 8.230 nan 0.000 0.423 170 A N 3.470 126.466 122.820 0.294 0.000 2.567 170 A HA 0.271 4.692 4.320 0.167 0.000 0.240 170 A C -0.837 177.010 177.584 0.438 0.000 1.053 170 A CA 0.723 52.943 52.037 0.304 0.000 0.755 170 A CB -0.121 19.032 19.000 0.255 0.000 0.978 170 A HN 0.514 nan 8.150 nan 0.000 0.507 171 F N 1.443 121.516 119.950 0.206 0.000 2.596 171 F HA 0.615 5.242 4.527 0.167 0.000 0.311 171 F C -0.304 175.612 175.800 0.193 0.000 1.116 171 F CA -0.182 57.961 58.000 0.238 0.000 0.957 171 F CB 1.692 40.860 39.000 0.279 0.000 1.250 171 F HN 0.941 nan 8.300 nan 0.000 0.444 172 A N 3.838 126.402 122.820 -0.428 0.000 2.520 172 A HA 0.610 5.030 4.320 0.167 0.000 0.298 172 A C -1.359 175.945 177.584 -0.467 0.000 1.051 172 A CA -0.359 51.480 52.037 -0.329 0.000 0.690 172 A CB 1.648 20.603 19.000 -0.076 0.000 1.281 172 A HN 0.676 nan 8.150 nan 0.000 0.402 173 D N 0.364 120.570 120.400 -0.323 0.000 2.672 173 D HA 0.114 4.854 4.640 0.167 0.000 0.287 173 D C 0.958 177.181 176.300 -0.128 0.000 1.559 173 D CA 0.009 53.872 54.000 -0.228 0.000 0.796 173 D CB 0.299 40.989 40.800 -0.183 0.000 1.181 173 D HN 0.528 nan 8.370 nan 0.000 0.458 174 K N 0.172 120.505 120.400 -0.113 0.000 2.147 174 K HA -0.085 4.335 4.320 0.167 0.000 0.205 174 K C 0.612 177.179 176.600 -0.055 0.000 1.049 174 K CA 1.189 57.436 56.287 -0.066 0.000 0.936 174 K CB 0.240 32.705 32.500 -0.058 0.000 0.722 174 K HN 0.137 nan 8.250 nan 0.000 0.446 175 D N -0.903 119.433 120.400 -0.107 0.000 2.363 175 D HA -0.016 4.724 4.640 0.167 0.000 0.220 175 D C 1.310 177.546 176.300 -0.107 0.000 0.994 175 D CA 1.069 55.006 54.000 -0.105 0.000 0.890 175 D CB 0.563 41.235 40.800 -0.213 0.000 0.906 175 D HN 0.524 nan 8.370 nan 0.000 0.530 176 G N 1.341 110.086 108.800 -0.091 0.000 2.708 176 G HA2 -0.327 3.733 3.960 0.167 0.000 0.229 176 G HA3 -0.327 3.733 3.960 0.167 0.000 0.229 176 G C 1.178 176.149 174.900 0.118 0.000 1.236 176 G CA 0.419 45.542 45.100 0.038 0.000 0.749 176 G HN 0.419 nan 8.290 nan 0.000 0.515 177 W N 0.675 122.110 121.300 0.224 0.000 2.476 177 W HA 0.270 5.032 4.660 0.171 0.000 0.281 177 W C -0.817 175.973 176.519 0.451 0.000 1.230 177 W CA 1.260 58.799 57.345 0.324 0.000 1.287 177 W CB -1.627 28.019 29.460 0.311 0.000 1.108 177 W HN 0.376 nan 8.180 nan 0.000 0.567 178 P HA -0.136 nan 4.420 nan 0.000 0.215 178 P C 2.100 179.714 177.300 0.524 0.000 1.153 178 P CA 3.535 66.721 63.100 0.144 0.000 0.853 178 P CB -0.339 31.169 31.700 -0.320 0.000 0.788 179 A N -0.914 122.155 122.820 0.414 0.000 2.119 179 A HA -0.085 4.335 4.320 0.167 0.000 0.217 179 A C 2.050 179.987 177.584 0.590 0.000 1.153 179 A CA 0.852 53.274 52.037 0.642 0.000 0.692 179 A CB -1.505 17.907 19.000 0.686 0.000 0.799 179 A HN 0.126 nan 8.150 nan 0.000 0.458 180 L N -0.774 120.713 121.223 0.439 0.000 2.127 180 L HA -0.155 4.286 4.340 0.167 0.000 0.211 180 L C 2.697 179.611 176.870 0.072 0.000 1.089 180 L CA 1.081 56.042 54.840 0.202 0.000 0.757 180 L CB -0.841 41.191 42.059 -0.046 0.000 0.899 180 L HN 0.471 nan 8.230 nan 0.000 0.434 181 G N -0.788 108.152 108.800 0.233 0.000 2.422 181 G HA2 -0.196 3.864 3.960 0.167 0.000 0.218 181 G HA3 -0.196 3.864 3.960 0.167 0.000 0.218 181 G C 1.602 176.666 174.900 0.274 0.000 1.140 181 G CA 1.141 46.350 45.100 0.181 0.000 0.775 181 G HN 0.268 nan 8.290 nan 0.000 0.545 182 T N 0.466 115.151 114.554 0.217 0.000 2.812 182 T HA -0.045 4.405 4.350 0.167 0.000 0.264 182 T C 1.882 176.214 174.700 -0.613 0.000 1.042 182 T CA 0.804 62.703 62.100 -0.335 0.000 1.140 182 T CB -0.247 68.319 68.868 -0.504 0.000 0.870 182 T HN 0.251 nan 8.240 nan 0.000 0.445 183 F N 2.587 122.285 119.950 -0.421 0.000 2.095 183 F HA -0.189 4.437 4.527 0.166 0.000 0.298 183 F C 1.922 177.528 175.800 -0.324 0.000 1.104 183 F CA 1.541 59.361 58.000 -0.300 0.000 1.232 183 F CB -0.312 38.704 39.000 0.027 0.000 0.987 183 F HN 0.057 nan 8.300 nan 0.000 0.475 184 D N 0.411 120.724 120.400 -0.146 0.000 2.092 184 D HA -0.216 4.524 4.640 0.167 0.000 0.193 184 D C 2.218 178.188 176.300 -0.550 0.000 0.994 184 D CA 1.752 55.533 54.000 -0.365 0.000 0.828 184 D CB -0.645 39.974 40.800 -0.303 0.000 0.963 184 D HN 0.348 nan 8.370 nan 0.000 0.450 185 I N 0.573 120.854 120.570 -0.482 0.000 2.315 185 I HA -0.148 4.122 4.170 0.167 0.000 0.248 185 I C 2.167 177.854 176.117 -0.717 0.000 1.117 185 I CA 0.842 61.794 61.300 -0.581 0.000 1.404 185 I CB -0.188 37.363 38.000 -0.749 0.000 1.071 185 I HN -0.029 nan 8.210 nan 0.000 0.419 186 L N 0.008 120.740 121.223 -0.818 0.000 2.046 186 L HA -0.223 4.217 4.340 0.167 0.000 0.208 186 L C 2.295 178.806 176.870 -0.598 0.000 1.077 186 L CA 1.450 55.869 54.840 -0.702 0.000 0.747 186 L CB -0.861 40.766 42.059 -0.721 0.000 0.896 186 L HN 0.309 nan 8.230 nan 0.000 0.432 187 N N 0.427 118.707 118.700 -0.701 0.000 2.142 187 N HA -0.142 4.699 4.740 0.167 0.000 0.186 187 N C 1.872 177.134 175.510 -0.414 0.000 1.023 187 N CA 1.291 54.005 53.050 -0.559 0.000 0.852 187 N CB -0.155 38.001 38.487 -0.551 0.000 0.998 187 N HN 0.202 nan 8.380 nan 0.000 0.424 188 L N 0.001 120.960 121.223 -0.440 0.000 2.141 188 L HA -0.069 4.372 4.340 0.167 0.000 0.209 188 L C 2.372 179.152 176.870 -0.149 0.000 1.094 188 L CA 0.806 55.478 54.840 -0.281 0.000 0.763 188 L CB -0.187 41.758 42.059 -0.190 0.000 0.908 188 L HN 0.127 nan 8.230 nan 0.000 0.437 189 R N -0.155 120.237 120.500 -0.179 0.000 2.100 189 R HA 0.070 4.510 4.340 0.167 0.000 0.220 189 R C 2.134 178.420 176.300 -0.023 0.000 1.091 189 R CA 1.104 57.173 56.100 -0.053 0.000 0.986 189 R CB -0.202 30.053 30.300 -0.076 0.000 0.888 189 R HN 0.384 nan 8.270 nan 0.000 0.444 190 I N 0.241 120.713 120.570 -0.162 0.000 2.429 190 I HA -0.134 4.136 4.170 0.167 0.000 0.247 190 I C 0.948 177.002 176.117 -0.105 0.000 1.099 190 I CA 1.258 62.474 61.300 -0.140 0.000 1.422 190 I CB -0.062 37.785 38.000 -0.256 0.000 1.112 190 I HN 0.146 nan 8.210 nan 0.000 0.430 191 N N -0.364 118.145 118.700 -0.318 0.000 2.294 191 N HA 0.280 5.120 4.740 0.167 0.000 0.186 191 N C 0.325 175.381 175.510 -0.756 0.000 1.107 191 N CA 0.467 53.251 53.050 -0.444 0.000 0.884 191 N CB 1.122 39.195 38.487 -0.691 0.000 1.030 191 N HN 0.360 nan 8.380 nan 0.000 0.482 192 G N 0.283 108.484 108.800 -0.999 0.000 2.661 192 G HA2 -0.312 3.749 3.960 0.167 0.000 0.685 192 G HA3 -0.312 3.749 3.960 0.167 0.000 0.685 192 G C -0.188 174.385 174.900 -0.544 0.000 1.298 192 G CA -0.305 44.089 45.100 -1.177 0.000 0.855 192 G HN 0.163 nan 8.290 nan 0.000 0.560 193 Y N 0.432 120.212 120.300 -0.868 0.000 2.163 193 Y HA -0.026 4.622 4.550 0.163 0.000 0.288 193 Y C 2.597 178.280 175.900 -0.362 0.000 1.136 193 Y CA 2.669 60.299 58.100 -0.784 0.000 1.147 193 Y CB -0.049 37.577 38.460 -1.391 0.000 0.987 193 Y HN 0.560 nan 8.280 nan 0.000 0.509 194 D N -0.643 119.646 120.400 -0.184 0.000 2.104 194 D HA -0.260 4.480 4.640 0.167 0.000 0.194 194 D C 1.932 178.108 176.300 -0.206 0.000 0.994 194 D CA 1.847 55.757 54.000 -0.152 0.000 0.830 194 D CB -0.857 39.937 40.800 -0.009 0.000 0.959 194 D HN 0.515 nan 8.370 nan 0.000 0.452 195 Y N 0.622 120.766 120.300 -0.260 0.000 2.145 195 Y HA -0.279 4.373 4.550 0.169 0.000 0.286 195 Y C 2.519 178.251 175.900 -0.281 0.000 1.145 195 Y CA 2.151 60.104 58.100 -0.245 0.000 1.148 195 Y CB -0.457 37.867 38.460 -0.226 0.000 0.981 195 Y HN 0.073 nan 8.280 nan 0.000 0.507 196 H N 0.072 118.957 119.070 -0.309 0.000 2.319 196 H HA -0.207 4.449 4.556 0.167 0.000 0.297 196 H C 2.022 177.069 175.328 -0.468 0.000 1.097 196 H CA 2.660 58.480 56.048 -0.380 0.000 1.285 196 H CB -0.394 29.147 29.762 -0.369 0.000 1.368 196 H HN 0.336 nan 8.280 nan 0.000 0.495 197 I N 0.758 120.966 120.570 -0.603 0.000 2.315 197 I HA -0.202 4.068 4.170 0.167 0.000 0.248 197 I C 2.269 178.109 176.117 -0.461 0.000 1.117 197 I CA 1.201 62.158 61.300 -0.571 0.000 1.404 197 I CB -0.956 36.699 38.000 -0.574 0.000 1.071 197 I HN 0.319 nan 8.210 nan 0.000 0.419 198 K N 0.392 120.511 120.400 -0.469 0.000 2.063 198 K HA -0.219 4.202 4.320 0.167 0.000 0.208 198 K C 2.102 178.379 176.600 -0.538 0.000 1.048 198 K CA 1.313 57.330 56.287 -0.449 0.000 0.928 198 K CB -0.311 31.911 32.500 -0.463 0.000 0.713 198 K HN 0.150 nan 8.250 nan 0.000 0.442 199 L N 0.799 121.593 121.223 -0.715 0.000 2.072 199 L HA -0.120 4.320 4.340 0.167 0.000 0.205 199 L C 2.085 178.596 176.870 -0.598 0.000 1.079 199 L CA 1.510 55.882 54.840 -0.781 0.000 0.752 199 L CB -0.255 41.245 42.059 -0.932 0.000 0.906 199 L HN 0.119 nan 8.230 nan 0.000 0.436 200 M N -0.398 118.901 119.600 -0.501 0.000 2.149 200 M HA -0.200 4.380 4.480 0.167 0.000 0.261 200 M C 1.984 178.264 176.300 -0.033 0.000 1.064 200 M CA 1.611 56.767 55.300 -0.239 0.000 1.102 200 M CB -1.034 31.388 32.600 -0.296 0.000 1.369 200 M HN 0.268 nan 8.290 nan 0.000 0.408 201 K N -1.529 118.808 120.400 -0.105 0.000 2.444 201 K HA -0.044 4.376 4.320 0.167 0.000 0.193 201 K C 0.019 176.465 176.600 -0.258 0.000 1.024 201 K CA 0.022 56.338 56.287 0.048 0.000 1.077 201 K CB -0.201 32.280 32.500 -0.032 0.000 0.833 201 K HN 0.246 nan 8.250 nan 0.000 0.517 202 H N 0.566 119.251 119.070 -0.643 0.000 2.862 202 H HA -0.180 4.475 4.556 0.166 0.000 0.290 202 H C 0.899 175.955 175.328 -0.452 0.000 1.211 202 H CA 1.208 56.802 56.048 -0.757 0.000 1.140 202 H CB -1.505 27.396 29.762 -1.434 0.000 1.341 202 H HN 0.483 nan 8.280 nan 0.000 0.392 203 E N -0.793 119.156 120.200 -0.419 0.000 2.216 203 E HA 0.095 4.545 4.350 0.167 0.000 0.192 203 E C 0.066 176.429 176.600 -0.394 0.000 0.988 203 E CA 0.905 57.093 56.400 -0.353 0.000 0.834 203 E CB 0.461 30.002 29.700 -0.265 0.000 0.772 203 E HN 0.231 nan 8.360 nan 0.000 0.479 204 V N 2.885 122.521 119.914 -0.463 0.000 2.581 204 V HA 0.342 4.562 4.120 0.167 0.000 0.303 204 V C -2.319 173.503 176.094 -0.454 0.000 1.041 204 V CA -1.967 60.077 62.300 -0.427 0.000 0.907 204 V CB 1.789 33.303 31.823 -0.516 0.000 0.994 204 V HN 0.169 nan 8.190 nan 0.000 0.442 205 P HA 0.174 nan 4.420 nan 0.000 0.279 205 P C -0.181 177.072 177.300 -0.079 0.000 1.252 205 P CA -0.445 62.574 63.100 -0.134 0.000 0.811 205 P CB 0.993 32.670 31.700 -0.038 0.000 1.035 206 W N 0.298 121.646 121.300 0.081 0.000 2.611 206 W HA -0.074 4.685 4.660 0.165 0.000 0.251 206 W C 1.966 178.548 176.519 0.106 0.000 1.265 206 W CA 1.591 58.987 57.345 0.085 0.000 1.295 206 W CB -1.007 28.487 29.460 0.057 0.000 1.129 206 W HN 0.344 nan 8.180 nan 0.000 0.630 207 T N -3.297 111.406 114.554 0.248 0.000 3.148 207 T HA -0.006 4.444 4.350 0.167 0.000 0.253 207 T C 0.206 174.985 174.700 0.131 0.000 1.134 207 T CA -0.127 62.078 62.100 0.176 0.000 1.051 207 T CB -0.293 68.650 68.868 0.125 0.000 0.959 207 T HN -0.109 nan 8.240 nan 0.000 0.525 208 D N 2.310 122.778 120.400 0.114 0.000 2.443 208 D HA 0.154 4.895 4.640 0.167 0.000 0.239 208 D C -1.423 174.949 176.300 0.119 0.000 1.136 208 D CA -1.882 52.177 54.000 0.098 0.000 0.879 208 D CB 1.192 42.052 40.800 0.100 0.000 1.195 208 D HN -0.071 nan 8.370 nan 0.000 0.443 209 P HA -0.058 nan 4.420 nan 0.000 0.218 209 P C 1.227 178.538 177.300 0.018 0.000 1.148 209 P CA 1.110 64.240 63.100 0.050 0.000 0.822 209 P CB 0.084 31.794 31.700 0.016 0.000 0.784 210 G N -0.381 108.408 108.800 -0.018 0.000 2.422 210 G HA2 -0.220 3.840 3.960 0.167 0.000 0.218 210 G HA3 -0.220 3.840 3.960 0.167 0.000 0.218 210 G C 1.580 176.452 174.900 -0.046 0.000 1.146 210 G CA 0.631 45.608 45.100 -0.204 0.000 0.769 210 G HN 0.174 nan 8.290 nan 0.000 0.547 211 V N 1.023 121.028 119.914 0.151 0.000 2.358 211 V HA -0.153 4.067 4.120 0.167 0.000 0.246 211 V C 3.127 179.379 176.094 0.264 0.000 1.047 211 V CA 2.228 64.673 62.300 0.243 0.000 1.035 211 V CB -0.908 31.147 31.823 0.386 0.000 0.658 211 V HN 0.382 nan 8.190 nan 0.000 0.452 212 T N -0.304 114.388 114.554 0.230 0.000 2.720 212 T HA -0.247 4.203 4.350 0.167 0.000 0.268 212 T C 1.925 176.710 174.700 0.141 0.000 1.037 212 T CA 1.552 63.785 62.100 0.222 0.000 1.144 212 T CB -0.234 68.722 68.868 0.145 0.000 0.864 212 T HN 0.457 nan 8.240 nan 0.000 0.444 213 K N 0.428 120.848 120.400 0.033 0.000 2.097 213 K HA -0.040 4.380 4.320 0.167 0.000 0.206 213 K C 2.346 178.901 176.600 -0.076 0.000 1.049 213 K CA 0.885 57.150 56.287 -0.036 0.000 0.933 213 K CB -0.394 32.036 32.500 -0.115 0.000 0.717 213 K HN 0.161 nan 8.250 nan 0.000 0.442 214 V N 0.754 120.577 119.914 -0.151 0.000 2.295 214 V HA -0.238 3.982 4.120 0.167 0.000 0.246 214 V C 1.937 177.928 176.094 -0.173 0.000 1.049 214 V CA 1.803 63.915 62.300 -0.312 0.000 1.024 214 V CB -0.488 30.964 31.823 -0.618 0.000 0.648 214 V HN 0.209 nan 8.190 nan 0.000 0.447 215 F N 0.078 120.046 119.950 0.031 0.000 2.259 215 F HA -0.122 4.505 4.527 0.167 0.000 0.298 215 F C 2.306 178.189 175.800 0.137 0.000 1.088 215 F CA 1.290 59.257 58.000 -0.056 0.000 1.358 215 F CB -0.314 38.523 39.000 -0.272 0.000 1.040 215 F HN 0.191 nan 8.300 nan 0.000 0.505 216 D N -0.128 120.436 120.400 0.273 0.000 2.117 216 D HA -0.200 4.541 4.640 0.167 0.000 0.197 216 D C 2.098 178.533 176.300 0.226 0.000 0.987 216 D CA 1.050 55.192 54.000 0.237 0.000 0.829 216 D CB -0.444 40.443 40.800 0.145 0.000 0.961 216 D HN 0.224 nan 8.370 nan 0.000 0.460 217 Q N -0.611 119.265 119.800 0.127 0.000 2.124 217 Q HA -0.137 4.304 4.340 0.167 0.000 0.202 217 Q C 1.842 178.025 176.000 0.304 0.000 0.977 217 Q CA 1.067 56.909 55.803 0.064 0.000 0.850 217 Q CB -0.281 28.337 28.738 -0.200 0.000 0.901 217 Q HN 0.324 nan 8.270 nan 0.000 0.429 218 W N 1.137 122.530 121.300 0.155 0.000 2.363 218 W HA -0.106 4.654 4.660 0.167 0.000 0.296 218 W C 1.640 178.421 176.519 0.437 0.000 1.212 218 W CA 1.417 58.946 57.345 0.306 0.000 1.260 218 W CB -0.305 29.326 29.460 0.283 0.000 1.131 218 W HN 0.205 nan 8.180 nan 0.000 0.530 219 R N -0.109 120.796 120.500 0.675 0.000 2.117 219 R HA -0.217 4.223 4.340 0.167 0.000 0.243 219 R C 2.164 178.670 176.300 0.343 0.000 1.143 219 R CA 1.987 58.349 56.100 0.437 0.000 0.968 219 R CB -0.622 29.880 30.300 0.336 0.000 0.863 219 R HN 0.277 nan 8.270 nan 0.000 0.444 220 E N 0.528 120.972 120.200 0.406 0.000 2.076 220 E HA -0.155 4.295 4.350 0.167 0.000 0.190 220 E C 1.908 178.811 176.600 0.504 0.000 0.979 220 E CA 0.467 57.118 56.400 0.419 0.000 0.807 220 E CB 0.051 30.063 29.700 0.521 0.000 0.761 220 E HN 0.115 nan 8.360 nan 0.000 0.454 221 L N 1.433 123.050 121.223 0.657 0.000 2.013 221 L HA -0.165 4.276 4.340 0.167 0.000 0.212 221 L C 2.342 179.480 176.870 0.447 0.000 1.073 221 L CA 2.376 57.605 54.840 0.647 0.000 0.753 221 L CB -0.867 41.575 42.059 0.638 0.000 0.890 221 L HN 0.197 nan 8.230 nan 0.000 0.432 222 A N -0.691 122.396 122.820 0.445 0.000 2.084 222 A HA -0.164 4.256 4.320 0.167 0.000 0.221 222 A C 2.374 179.988 177.584 0.050 0.000 1.161 222 A CA 1.702 53.897 52.037 0.263 0.000 0.653 222 A CB -1.116 18.012 19.000 0.212 0.000 0.802 222 A HN 0.623 nan 8.150 nan 0.000 0.457 223 A N -1.886 120.870 122.820 -0.107 0.000 2.121 223 A HA 0.063 4.483 4.320 0.167 0.000 0.218 223 A C 1.559 178.784 177.584 -0.599 0.000 1.154 223 A CA 1.231 53.013 52.037 -0.425 0.000 0.679 223 A CB -0.504 18.092 19.000 -0.673 0.000 0.795 223 A HN 0.631 nan 8.150 nan 0.000 0.458 224 Y N -0.413 119.907 120.300 0.034 0.000 2.481 224 Y HA 0.270 4.921 4.550 0.167 0.000 0.247 224 Y C 0.727 176.643 175.900 0.027 0.000 1.151 224 Y CA -0.527 57.559 58.100 -0.024 0.000 1.238 224 Y CB 0.038 38.409 38.460 -0.149 0.000 1.179 224 Y HN 0.293 nan 8.280 nan 0.000 0.524 225 Q N 0.997 120.882 119.800 0.141 0.000 2.235 225 Q HA 0.199 4.640 4.340 0.167 0.000 0.250 225 Q C -0.269 175.857 176.000 0.210 0.000 0.909 225 Q CA -0.727 55.171 55.803 0.158 0.000 0.910 225 Q CB 1.469 30.214 28.738 0.012 0.000 1.223 225 Q HN 0.261 nan 8.270 nan 0.000 0.432 226 Q N 1.966 121.939 119.800 0.289 0.000 2.304 226 Q HA -0.072 4.368 4.340 0.167 0.000 0.301 226 Q C -0.703 175.441 176.000 0.241 0.000 1.063 226 Q CA 0.677 56.628 55.803 0.248 0.000 0.947 226 Q CB 0.591 29.490 28.738 0.268 0.000 1.201 226 Q HN 0.302 nan 8.270 nan 0.000 0.389 227 K N 1.454 121.944 120.400 0.150 0.000 2.276 227 K HA 0.176 4.597 4.320 0.167 0.000 0.259 227 K C 0.647 177.311 176.600 0.106 0.000 1.001 227 K CA 0.469 56.824 56.287 0.114 0.000 0.927 227 K CB 0.392 32.931 32.500 0.065 0.000 0.969 227 K HN 0.954 nan 8.250 nan 0.000 0.490 228 G N 0.771 109.620 108.800 0.081 0.000 2.249 228 G HA2 -0.333 3.727 3.960 0.167 0.000 0.273 228 G HA3 -0.333 3.727 3.960 0.167 0.000 0.273 228 G C 0.843 175.771 174.900 0.046 0.000 1.036 228 G CA 0.447 45.577 45.100 0.050 0.000 0.824 228 G HN 0.719 nan 8.290 nan 0.000 0.504 229 A N -0.075 122.794 122.820 0.081 0.000 1.978 229 A HA -0.074 4.346 4.320 0.167 0.000 0.220 229 A C 2.074 179.616 177.584 -0.070 0.000 1.170 229 A CA 2.071 54.108 52.037 -0.001 0.000 0.636 229 A CB -0.466 18.533 19.000 -0.002 0.000 0.810 229 A HN 0.688 nan 8.150 nan 0.000 0.448 230 N N -0.719 117.967 118.700 -0.023 0.000 2.381 230 N HA -0.053 4.788 4.740 0.167 0.000 0.182 230 N C 1.347 176.837 175.510 -0.034 0.000 1.025 230 N CA 0.585 53.617 53.050 -0.030 0.000 0.888 230 N CB -0.116 38.366 38.487 -0.008 0.000 0.965 230 N HN 0.492 nan 8.380 nan 0.000 0.438 231 G N 0.125 108.910 108.800 -0.026 0.000 3.371 231 G HA2 0.071 4.131 3.960 0.167 0.000 0.248 231 G HA3 0.071 4.131 3.960 0.167 0.000 0.248 231 G C 0.147 175.026 174.900 -0.035 0.000 1.161 231 G CA -0.334 44.750 45.100 -0.026 0.000 0.796 231 G HN 0.080 nan 8.290 nan 0.000 0.539 232 R N 1.087 121.557 120.500 -0.049 0.000 2.494 232 R HA 0.450 4.890 4.340 0.167 0.000 0.305 232 R C 0.090 176.341 176.300 -0.081 0.000 0.959 232 R CA -0.413 55.654 56.100 -0.056 0.000 0.864 232 R CB 1.079 31.358 30.300 -0.035 0.000 1.159 232 R HN 0.140 nan 8.270 nan 0.000 0.446 233 T N 1.381 115.875 114.554 -0.099 0.000 2.913 233 T HA 0.044 4.495 4.350 0.167 0.000 0.297 233 T C 1.599 176.215 174.700 -0.140 0.000 1.029 233 T CA -0.727 61.284 62.100 -0.147 0.000 1.104 233 T CB 0.576 69.312 68.868 -0.220 0.000 0.964 233 T HN 0.880 nan 8.240 nan 0.000 0.532 234 W N 1.894 123.102 121.300 -0.154 0.000 2.392 234 W HA -0.137 4.625 4.660 0.169 0.000 0.279 234 W C 1.088 177.555 176.519 -0.086 0.000 1.225 234 W CA 0.696 57.955 57.345 -0.143 0.000 1.233 234 W CB -0.882 28.448 29.460 -0.217 0.000 1.122 234 W HN 0.621 nan 8.180 nan 0.000 0.561 235 Q N 1.336 120.558 119.800 -0.963 0.000 2.124 235 Q HA -0.166 4.275 4.340 0.167 0.000 0.202 235 Q C 1.744 177.544 176.000 -0.333 0.000 0.977 235 Q CA 2.390 57.667 55.803 -0.875 0.000 0.850 235 Q CB -0.591 27.600 28.738 -0.911 0.000 0.901 235 Q HN 0.153 nan 8.270 nan 0.000 0.429 236 D N -0.248 120.008 120.400 -0.239 0.000 2.144 236 D HA -0.075 4.665 4.640 0.167 0.000 0.200 236 D C 1.669 177.946 176.300 -0.038 0.000 0.978 236 D CA 1.288 55.215 54.000 -0.121 0.000 0.833 236 D CB -0.244 40.498 40.800 -0.096 0.000 0.961 236 D HN 0.284 nan 8.370 nan 0.000 0.470 237 A N 0.837 123.663 122.820 0.010 0.000 1.933 237 A HA -0.033 4.388 4.320 0.167 0.000 0.218 237 A C 2.267 179.924 177.584 0.121 0.000 1.175 237 A CA 2.047 54.142 52.037 0.096 0.000 0.628 237 A CB -0.637 18.453 19.000 0.151 0.000 0.814 237 A HN 0.228 nan 8.150 nan 0.000 0.444 238 A N -0.357 122.538 122.820 0.125 0.000 1.969 238 A HA -0.107 4.313 4.320 0.167 0.000 0.218 238 A C 2.111 179.726 177.584 0.051 0.000 1.169 238 A CA 1.776 53.902 52.037 0.148 0.000 0.635 238 A CB -0.378 18.754 19.000 0.220 0.000 0.810 238 A HN 0.546 nan 8.150 nan 0.000 0.445 239 K N -0.112 120.272 120.400 -0.027 0.000 2.097 239 K HA -0.032 4.388 4.320 0.167 0.000 0.205 239 K C 2.093 178.669 176.600 -0.039 0.000 1.050 239 K CA 1.077 57.315 56.287 -0.082 0.000 0.938 239 K CB -0.295 32.146 32.500 -0.098 0.000 0.718 239 K HN 0.341 nan 8.250 nan 0.000 0.442 240 A N 1.505 124.335 122.820 0.016 0.000 1.902 240 A HA -0.150 4.270 4.320 0.167 0.000 0.217 240 A C 2.046 179.682 177.584 0.086 0.000 1.181 240 A CA 1.294 53.362 52.037 0.051 0.000 0.623 240 A CB -0.555 18.493 19.000 0.080 0.000 0.818 240 A HN 0.395 nan 8.150 nan 0.000 0.443 241 L N -0.021 121.278 121.223 0.126 0.000 2.017 241 L HA -0.124 4.316 4.340 0.167 0.000 0.208 241 L C 2.253 179.212 176.870 0.148 0.000 1.073 241 L CA 2.667 57.623 54.840 0.193 0.000 0.745 241 L CB -0.586 41.637 42.059 0.274 0.000 0.894 241 L HN 0.577 nan 8.230 nan 0.000 0.432 242 E N -0.436 119.758 120.200 -0.009 0.000 2.110 242 E HA -0.241 4.210 4.350 0.167 0.000 0.193 242 E C 1.502 178.021 176.600 -0.135 0.000 0.988 242 E CA 1.481 57.706 56.400 -0.292 0.000 0.804 242 E CB -0.131 29.127 29.700 -0.736 0.000 0.745 242 E HN 0.701 nan 8.360 nan 0.000 0.458 243 N N 0.068 118.731 118.700 -0.062 0.000 2.461 243 N HA 0.007 4.848 4.740 0.167 0.000 0.188 243 N C -0.414 175.116 175.510 0.033 0.000 1.134 243 N CA 0.128 53.164 53.050 -0.022 0.000 0.878 243 N CB 0.239 38.715 38.487 -0.019 0.000 0.972 243 N HN 0.051 nan 8.380 nan 0.000 0.456 244 K N -0.772 119.673 120.400 0.075 0.000 3.281 244 K HA -0.281 4.139 4.320 0.167 0.000 0.295 244 K C 0.335 177.004 176.600 0.116 0.000 1.233 244 K CA 0.595 56.955 56.287 0.121 0.000 0.866 244 K CB -1.416 31.152 32.500 0.112 0.000 1.265 244 K HN 0.427 nan 8.250 nan 0.000 0.482 245 Q N -0.358 119.501 119.800 0.099 0.000 2.269 245 Q HA 0.140 4.580 4.340 0.167 0.000 0.201 245 Q C 0.666 176.738 176.000 0.120 0.000 0.946 245 Q CA 0.982 56.842 55.803 0.094 0.000 0.877 245 Q CB 0.494 29.274 28.738 0.070 0.000 0.963 245 Q HN 0.430 nan 8.270 nan 0.000 0.472 246 A N -0.421 122.489 122.820 0.150 0.000 2.355 246 A HA 0.631 5.051 4.320 0.167 0.000 0.324 246 A C 0.779 178.503 177.584 0.232 0.000 1.117 246 A CA -0.239 51.905 52.037 0.179 0.000 0.785 246 A CB 1.274 20.388 19.000 0.190 0.000 1.254 246 A HN 0.197 nan 8.150 nan 0.000 0.453 247 G N 0.204 109.148 108.800 0.239 0.000 2.494 247 G HA2 0.325 4.386 3.960 0.167 0.000 0.216 247 G HA3 0.325 4.386 3.960 0.167 0.000 0.216 247 G C 0.410 175.565 174.900 0.425 0.000 1.140 247 G CA 0.650 45.949 45.100 0.333 0.000 0.801 247 G HN 0.591 nan 8.290 nan 0.000 0.536 248 M N -0.994 118.812 119.600 0.343 0.000 2.622 248 M HA 0.595 5.176 4.480 0.167 0.000 0.276 248 M C -1.438 175.061 176.300 0.331 0.000 1.265 248 M CA -0.538 54.980 55.300 0.362 0.000 0.850 248 M CB 2.934 35.745 32.600 0.353 0.000 1.720 248 M HN 0.025 nan 8.290 nan 0.000 0.465 249 M N 1.959 121.764 119.600 0.343 0.000 2.294 249 M HA 0.453 5.033 4.480 0.167 0.000 0.280 249 M C -2.277 174.265 176.300 0.402 0.000 1.085 249 M CA -0.480 55.041 55.300 0.368 0.000 0.969 249 M CB 1.945 34.733 32.600 0.314 0.000 1.770 249 M HN 0.699 nan 8.290 nan 0.000 0.485 250 F N 5.104 125.225 119.950 0.284 0.000 2.391 250 F HA 0.652 5.279 4.527 0.167 0.000 0.359 250 F C -0.474 175.451 175.800 0.208 0.000 1.122 250 F CA 0.510 58.664 58.000 0.257 0.000 1.120 250 F CB 0.694 39.901 39.000 0.344 0.000 1.142 250 F HN 0.766 nan 8.300 nan 0.000 0.483 251 Q N 2.704 122.177 119.800 -0.544 0.000 2.894 251 Q HA 0.390 4.830 4.340 0.167 0.000 0.328 251 Q C -0.862 174.328 176.000 -1.350 0.000 0.807 251 Q CA -0.869 54.323 55.803 -1.019 0.000 0.831 251 Q CB 1.458 29.797 28.738 -0.665 0.000 1.389 251 Q HN 0.814 nan 8.270 nan 0.000 0.489 252 G N 0.139 107.733 108.800 -2.011 0.000 2.527 252 G HA2 0.241 4.302 3.960 0.167 0.000 0.248 252 G HA3 0.241 4.302 3.960 0.167 0.000 0.248 252 G C 0.904 175.410 174.900 -0.656 0.000 1.231 252 G CA 0.386 44.662 45.100 -1.374 0.000 0.838 252 G HN 0.596 nan 8.290 nan 0.000 0.570 253 S N 0.967 116.508 115.700 -0.264 0.000 2.382 253 S HA -0.200 4.370 4.470 0.167 0.000 0.228 253 S C 1.801 175.955 174.600 -0.744 0.000 1.027 253 S CA 1.462 59.484 58.200 -0.296 0.000 0.991 253 S CB -0.335 62.888 63.200 0.038 0.000 0.823 253 S HN 0.717 nan 8.310 nan 0.000 0.469 254 N N 1.180 119.431 118.700 -0.749 0.000 2.501 254 N HA 0.057 4.897 4.740 0.167 0.000 0.195 254 N C 1.059 176.103 175.510 -0.775 0.000 1.213 254 N CA 0.403 52.940 53.050 -0.855 0.000 0.864 254 N CB -0.277 37.832 38.487 -0.630 0.000 0.999 254 N HN 0.655 nan 8.380 nan 0.000 0.454 255 Q N -0.467 118.822 119.800 -0.851 0.000 2.627 255 Q HA 0.259 4.699 4.340 0.167 0.000 0.201 255 Q C 1.895 177.522 176.000 -0.622 0.000 0.912 255 Q CA 0.277 55.539 55.803 -0.903 0.000 0.877 255 Q CB 0.038 27.899 28.738 -1.461 0.000 1.125 255 Q HN 0.080 nan 8.270 nan 0.000 0.637 256 V N 1.488 120.936 119.914 -0.777 0.000 2.255 256 V HA -0.270 3.950 4.120 0.167 0.000 0.247 256 V C 2.208 177.884 176.094 -0.697 0.000 1.051 256 V CA 2.173 64.091 62.300 -0.637 0.000 1.018 256 V CB -1.014 30.189 31.823 -1.033 0.000 0.641 256 V HN 0.467 nan 8.190 nan 0.000 0.445 257 A N -0.253 121.885 122.820 -1.138 0.000 1.968 257 A HA 0.047 4.468 4.320 0.167 0.000 0.217 257 A C 2.367 179.332 177.584 -1.031 0.000 1.169 257 A CA 1.655 53.013 52.037 -1.132 0.000 0.638 257 A CB -0.646 17.564 19.000 -1.317 0.000 0.812 257 A HN 0.565 nan 8.150 nan 0.000 0.446 258 A N -0.019 122.112 122.820 -1.148 0.000 1.969 258 A HA -0.175 4.245 4.320 0.167 0.000 0.218 258 A C 1.992 179.519 177.584 -0.094 0.000 1.169 258 A CA 1.540 53.278 52.037 -0.499 0.000 0.635 258 A CB -0.616 18.155 19.000 -0.382 0.000 0.810 258 A HN 0.625 nan 8.150 nan 0.000 0.445 259 N N -1.548 117.120 118.700 -0.052 0.000 2.354 259 N HA -0.067 4.773 4.740 0.167 0.000 0.179 259 N C -0.436 175.110 175.510 0.060 0.000 1.021 259 N CA 0.108 53.186 53.050 0.047 0.000 0.887 259 N CB -0.056 38.497 38.487 0.110 0.000 0.974 259 N HN 0.405 nan 8.380 nan 0.000 0.437 260 Y N 1.927 122.155 120.300 -0.121 0.000 2.597 260 Y HA -0.066 4.584 4.550 0.167 0.000 0.336 260 Y C 1.189 177.068 175.900 -0.035 0.000 1.216 260 Y CA -0.522 57.533 58.100 -0.076 0.000 1.463 260 Y CB 0.459 38.869 38.460 -0.082 0.000 1.303 260 Y HN -0.024 nan 8.280 nan 0.000 0.576 261 S N 1.657 117.357 115.700 -0.001 0.000 2.593 261 S HA 0.347 4.917 4.470 0.167 0.000 0.269 261 S C 1.217 175.859 174.600 0.071 0.000 1.334 261 S CA -0.462 57.746 58.200 0.014 0.000 1.015 261 S CB 1.220 64.399 63.200 -0.035 0.000 0.912 261 S HN 0.841 nan 8.310 nan 0.000 0.541 262 A N 2.131 124.980 122.820 0.048 0.000 1.940 262 A HA -0.123 4.297 4.320 0.167 0.000 0.219 262 A C 2.199 179.815 177.584 0.053 0.000 1.176 262 A CA 1.554 53.621 52.037 0.049 0.000 0.631 262 A CB -0.819 18.192 19.000 0.018 0.000 0.814 262 A HN 0.819 nan 8.150 nan 0.000 0.446 263 K N -0.221 120.200 120.400 0.036 0.000 2.152 263 K HA -0.129 4.291 4.320 0.167 0.000 0.206 263 K C 0.996 177.630 176.600 0.057 0.000 1.048 263 K CA 1.502 57.808 56.287 0.032 0.000 0.933 263 K CB -0.208 32.299 32.500 0.010 0.000 0.721 263 K HN 0.509 nan 8.250 nan 0.000 0.447 264 N N 0.406 119.157 118.700 0.085 0.000 2.322 264 N HA -0.063 4.777 4.740 0.167 0.000 0.181 264 N C 1.565 177.266 175.510 0.318 0.000 1.088 264 N CA 0.050 53.191 53.050 0.152 0.000 0.885 264 N CB 0.046 38.548 38.487 0.024 0.000 1.013 264 N HN 0.032 nan 8.380 nan 0.000 0.472 265 L N 2.657 124.055 121.223 0.291 0.000 2.043 265 L HA -0.068 4.372 4.340 0.167 0.000 0.212 265 L C -1.003 175.919 176.870 0.088 0.000 1.075 265 L CA 2.087 57.044 54.840 0.197 0.000 0.752 265 L CB -1.335 40.822 42.059 0.164 0.000 0.891 265 L HN 0.019 nan 8.230 nan 0.000 0.432 266 P HA -0.134 nan 4.420 nan 0.000 0.221 266 P C 0.964 178.280 177.300 0.027 0.000 1.145 266 P CA 1.416 64.544 63.100 0.047 0.000 0.795 266 P CB -0.009 31.719 31.700 0.046 0.000 0.775 267 D N -1.622 118.811 120.400 0.054 0.000 2.323 267 D HA -0.026 4.714 4.640 0.167 0.000 0.209 267 D C 0.416 176.685 176.300 -0.051 0.000 0.973 267 D CA 0.076 54.099 54.000 0.037 0.000 0.874 267 D CB -0.361 40.504 40.800 0.108 0.000 0.930 267 D HN -0.033 nan 8.370 nan 0.000 0.521 268 L N 0.821 121.980 121.223 -0.107 0.000 2.367 268 L HA 0.317 4.757 4.340 0.167 0.000 0.275 268 L C -0.245 176.467 176.870 -0.262 0.000 1.129 268 L CA 0.459 55.135 54.840 -0.273 0.000 0.839 268 L CB 1.001 42.725 42.059 -0.558 0.000 1.133 268 L HN -0.152 nan 8.230 nan 0.000 0.453 269 D N 2.667 122.800 120.400 -0.445 0.000 2.626 269 D HA 0.551 5.291 4.640 0.167 0.000 0.278 269 D C -1.440 174.624 176.300 -0.393 0.000 1.211 269 D CA -0.114 53.580 54.000 -0.511 0.000 0.903 269 D CB 1.701 42.022 40.800 -0.798 0.000 1.408 269 D HN 0.224 nan 8.370 nan 0.000 0.454 270 F N -0.508 119.275 119.950 -0.278 0.000 2.662 270 F HA 0.793 5.421 4.527 0.168 0.000 0.312 270 F C -1.558 174.299 175.800 0.095 0.000 1.113 270 F CA -1.277 56.559 58.000 -0.274 0.000 0.951 270 F CB 1.001 39.458 39.000 -0.905 0.000 1.344 270 F HN 0.172 nan 8.300 nan 0.000 0.462 271 F N 0.603 120.748 119.950 0.325 0.000 2.603 271 F HA 0.807 5.435 4.527 0.167 0.000 0.317 271 F C -0.457 175.509 175.800 0.278 0.000 1.066 271 F CA -1.782 56.351 58.000 0.222 0.000 0.941 271 F CB 0.773 39.822 39.000 0.081 0.000 1.291 271 F HN 0.642 nan 8.300 nan 0.000 0.472 272 V N 0.063 120.245 119.914 0.447 0.000 2.924 272 V HA 0.260 4.480 4.120 0.167 0.000 0.305 272 V C 0.017 176.327 176.094 0.360 0.000 1.073 272 V CA -0.759 61.747 62.300 0.344 0.000 1.098 272 V CB 0.659 32.647 31.823 0.275 0.000 1.000 272 V HN 0.848 nan 8.190 nan 0.000 0.484 273 F N 6.406 126.448 119.950 0.153 0.000 2.608 273 F HA 0.325 4.953 4.527 0.168 0.000 0.380 273 F C -1.507 174.282 175.800 -0.018 0.000 1.083 273 F CA -1.198 56.797 58.000 -0.008 0.000 1.266 273 F CB 0.407 39.305 39.000 -0.170 0.000 1.076 273 F HN 0.523 nan 8.300 nan 0.000 0.574 274 P HA 0.050 nan 4.420 nan 0.000 0.268 274 P C -1.152 176.174 177.300 0.045 0.000 1.208 274 P CA -0.285 62.705 63.100 -0.184 0.000 0.777 274 P CB 0.430 31.877 31.700 -0.422 0.000 0.875 275 A N 2.775 125.632 122.820 0.062 0.000 2.462 275 A HA 0.171 4.592 4.320 0.167 0.000 0.243 275 A C 1.313 178.968 177.584 0.118 0.000 1.076 275 A CA -0.003 52.087 52.037 0.088 0.000 0.773 275 A CB -0.643 18.388 19.000 0.051 0.000 1.010 275 A HN 0.552 nan 8.150 nan 0.000 0.493 276 I N 0.890 121.510 120.570 0.084 0.000 3.445 276 I HA 0.062 4.332 4.170 0.167 0.000 0.288 276 I C 0.719 176.833 176.117 -0.004 0.000 1.198 276 I CA 0.314 61.625 61.300 0.017 0.000 1.417 276 I CB 0.013 37.926 38.000 -0.145 0.000 1.205 276 I HN 0.629 nan 8.210 nan 0.000 0.448 277 N N 1.946 120.652 118.700 0.011 0.000 2.370 277 N HA 0.243 5.083 4.740 0.167 0.000 0.303 277 N C -1.958 173.533 175.510 -0.032 0.000 1.103 277 N CA -1.313 51.725 53.050 -0.019 0.000 0.848 277 N CB 2.282 40.762 38.487 -0.012 0.000 1.235 277 N HN -0.162 nan 8.380 nan 0.000 0.496 278 P HA -0.116 nan 4.420 nan 0.000 0.222 278 P C 1.110 178.329 177.300 -0.136 0.000 1.153 278 P CA 1.061 64.117 63.100 -0.074 0.000 0.798 278 P CB 0.516 32.176 31.700 -0.068 0.000 0.796 279 Q N -0.826 118.827 119.800 -0.244 0.000 2.084 279 Q HA -0.174 4.266 4.340 0.167 0.000 0.202 279 Q C 1.095 176.786 176.000 -0.514 0.000 0.978 279 Q CA 1.576 57.096 55.803 -0.471 0.000 0.844 279 Q CB -0.155 28.122 28.738 -0.769 0.000 0.898 279 Q HN 0.247 nan 8.270 nan 0.000 0.426 280 Y N -1.334 118.968 120.300 0.003 0.000 2.445 280 Y HA 0.318 4.969 4.550 0.168 0.000 0.247 280 Y C 1.375 177.239 175.900 -0.060 0.000 1.129 280 Y CA 0.059 58.167 58.100 0.013 0.000 1.251 280 Y CB 0.111 38.635 38.460 0.107 0.000 1.176 280 Y HN 0.263 nan 8.280 nan 0.000 0.522 281 G N 1.354 110.184 108.800 0.050 0.000 2.661 281 G HA2 -0.410 3.650 3.960 0.167 0.000 0.327 281 G HA3 -0.410 3.650 3.960 0.167 0.000 0.327 281 G C 0.879 175.798 174.900 0.032 0.000 1.320 281 G CA 1.502 46.612 45.100 0.016 0.000 0.997 281 G HN 0.524 nan 8.290 nan 0.000 0.543 282 T N -2.918 111.636 114.554 -0.001 0.000 3.275 282 T HA 0.487 4.938 4.350 0.167 0.000 0.265 282 T C 0.767 175.422 174.700 -0.075 0.000 0.978 282 T CA 0.789 62.898 62.100 0.016 0.000 0.923 282 T CB 0.730 69.633 68.868 0.058 0.000 1.126 282 T HN 0.313 nan 8.240 nan 0.000 0.538 283 D N 1.008 121.259 120.400 -0.249 0.000 2.219 283 D HA 0.034 4.774 4.640 0.167 0.000 0.205 283 D C -0.222 175.719 176.300 -0.598 0.000 0.970 283 D CA 1.198 54.872 54.000 -0.544 0.000 0.851 283 D CB 0.069 40.278 40.800 -0.986 0.000 0.943 283 D HN 0.539 nan 8.370 nan 0.000 0.488 284 Y N -0.867 119.465 120.300 0.053 0.000 2.524 284 Y HA 0.576 5.226 4.550 0.167 0.000 0.344 284 Y C 0.192 176.121 175.900 0.049 0.000 1.012 284 Y CA -1.061 57.061 58.100 0.037 0.000 1.068 284 Y CB 1.802 40.290 38.460 0.046 0.000 1.249 284 Y HN -0.319 nan 8.280 nan 0.000 0.468 285 M N 1.394 121.130 119.600 0.226 0.000 2.471 285 M HA 0.314 4.894 4.480 0.167 0.000 0.284 285 M C -2.121 174.254 176.300 0.126 0.000 1.203 285 M CA -0.651 54.747 55.300 0.164 0.000 0.915 285 M CB 2.012 34.703 32.600 0.152 0.000 1.734 285 M HN 0.609 nan 8.290 nan 0.000 0.485 286 D N 3.229 123.684 120.400 0.091 0.000 2.346 286 D HA 0.426 5.167 4.640 0.167 0.000 0.260 286 D C -0.610 175.703 176.300 0.021 0.000 1.252 286 D CA 0.566 54.574 54.000 0.013 0.000 0.895 286 D CB 0.962 41.678 40.800 -0.140 0.000 1.097 286 D HN 0.610 nan 8.370 nan 0.000 0.489 287 A N 4.592 127.401 122.820 -0.018 0.000 2.943 287 A HA 0.446 4.866 4.320 0.167 0.000 0.327 287 A C -2.570 174.930 177.584 -0.141 0.000 1.141 287 A CA -1.418 50.557 52.037 -0.103 0.000 0.773 287 A CB 0.833 19.829 19.000 -0.005 0.000 1.143 287 A HN 0.179 nan 8.150 nan 0.000 0.463 288 P HA 0.141 nan 4.420 nan 0.000 0.262 288 P C -0.150 177.119 177.300 -0.052 0.000 1.199 288 P CA 0.981 63.995 63.100 -0.145 0.000 0.763 288 P CB 0.656 32.254 31.700 -0.170 0.000 0.790 289 T N 3.550 118.099 114.554 -0.008 0.000 2.770 289 T HA 0.297 4.747 4.350 0.167 0.000 0.283 289 T C -0.343 174.311 174.700 -0.077 0.000 0.988 289 T CA -0.506 61.583 62.100 -0.017 0.000 0.957 289 T CB 0.613 69.493 68.868 0.020 0.000 0.930 289 T HN 0.200 nan 8.240 nan 0.000 0.443 290 D N 1.597 121.820 120.400 -0.295 0.000 2.193 290 D HA 0.711 5.451 4.640 0.167 0.000 0.249 290 D C 0.520 176.519 176.300 -0.502 0.000 1.034 290 D CA -0.008 53.755 54.000 -0.396 0.000 0.902 290 D CB 1.978 42.440 40.800 -0.565 0.000 1.182 290 D HN 0.713 nan 8.370 nan 0.000 0.436 291 G N -0.178 108.346 108.800 -0.460 0.000 2.772 291 G HA2 0.611 4.671 3.960 0.167 0.000 0.284 291 G HA3 0.611 4.671 3.960 0.167 0.000 0.284 291 G C -1.706 172.726 174.900 -0.781 0.000 1.217 291 G CA -0.602 44.179 45.100 -0.532 0.000 0.831 291 G HN 0.290 nan 8.290 nan 0.000 0.523 292 F N 0.293 120.369 119.950 0.210 0.000 2.591 292 F HA 0.673 5.290 4.527 0.151 0.000 0.309 292 F C 0.240 176.191 175.800 0.252 0.000 1.098 292 F CA -0.848 57.321 58.000 0.282 0.000 0.937 292 F CB 2.173 41.402 39.000 0.381 0.000 1.250 292 F HN 0.586 nan 8.300 nan 0.000 0.447 293 I N 0.280 121.090 120.570 0.399 0.000 3.067 293 I HA 0.685 4.955 4.170 0.167 0.000 0.312 293 I C -1.597 174.631 176.117 0.185 0.000 1.073 293 I CA -1.136 60.336 61.300 0.287 0.000 1.016 293 I CB 2.668 40.816 38.000 0.247 0.000 1.227 293 I HN 0.604 nan 8.210 nan 0.000 0.456 294 L N 3.824 125.136 121.223 0.149 0.000 2.337 294 L HA 0.568 5.008 4.340 0.167 0.000 0.269 294 L C -2.530 174.370 176.870 0.051 0.000 1.018 294 L CA -1.792 53.090 54.840 0.071 0.000 0.876 294 L CB 1.412 43.513 42.059 0.070 0.000 1.236 294 L HN 0.414 nan 8.230 nan 0.000 0.436 295 P HA 0.025 nan 4.420 nan 0.000 0.264 295 P C 0.089 177.356 177.300 -0.055 0.000 1.193 295 P CA -0.085 62.986 63.100 -0.048 0.000 0.763 295 P CB 0.929 32.575 31.700 -0.091 0.000 0.810 296 K N 4.587 124.952 120.400 -0.058 0.000 2.044 296 K HA -0.198 4.222 4.320 0.167 0.000 0.210 296 K C 1.106 177.663 176.600 -0.073 0.000 1.049 296 K CA 1.961 58.218 56.287 -0.051 0.000 0.927 296 K CB -0.362 32.104 32.500 -0.057 0.000 0.713 296 K HN 0.287 nan 8.250 nan 0.000 0.443 297 K N -0.004 120.331 120.400 -0.109 0.000 2.487 297 K HA 0.124 4.545 4.320 0.167 0.000 0.192 297 K C 0.704 177.234 176.600 -0.117 0.000 1.027 297 K CA 0.271 56.489 56.287 -0.116 0.000 1.054 297 K CB 0.183 32.596 32.500 -0.145 0.000 0.824 297 K HN 0.251 nan 8.250 nan 0.000 0.510 298 G N 1.455 110.190 108.800 -0.110 0.000 2.594 298 G HA2 0.055 4.115 3.960 0.167 0.000 0.243 298 G HA3 0.055 4.115 3.960 0.167 0.000 0.243 298 G C -0.504 174.358 174.900 -0.063 0.000 1.229 298 G CA -0.381 44.664 45.100 -0.092 0.000 0.843 298 G HN 0.042 nan 8.290 nan 0.000 0.578 299 K N 0.384 120.754 120.400 -0.051 0.000 2.118 299 K HA 0.265 4.685 4.320 0.167 0.000 0.264 299 K C 0.651 177.233 176.600 -0.029 0.000 1.000 299 K CA -0.403 55.863 56.287 -0.036 0.000 0.929 299 K CB 0.521 33.005 32.500 -0.027 0.000 1.021 299 K HN 0.531 nan 8.250 nan 0.000 0.463 300 N N 0.993 119.679 118.700 -0.023 0.000 2.708 300 N HA -0.227 4.613 4.740 0.167 0.000 0.255 300 N C 0.174 175.672 175.510 -0.020 0.000 1.046 300 N CA 0.694 53.733 53.050 -0.018 0.000 0.715 300 N CB -0.920 37.558 38.487 -0.014 0.000 0.895 300 N HN 0.708 nan 8.380 nan 0.000 0.545 301 A N 0.543 123.352 122.820 -0.019 0.000 1.908 301 A HA 0.049 4.469 4.320 0.167 0.000 0.218 301 A C 2.388 179.967 177.584 -0.009 0.000 1.181 301 A CA 2.352 54.380 52.037 -0.015 0.000 0.627 301 A CB -0.798 18.195 19.000 -0.011 0.000 0.818 301 A HN 0.876 nan 8.150 nan 0.000 0.445 302 A N -0.173 122.643 122.820 -0.006 0.000 1.908 302 A HA 0.125 4.545 4.320 0.167 0.000 0.218 302 A C 2.495 180.078 177.584 -0.001 0.000 1.181 302 A CA 2.205 54.242 52.037 -0.001 0.000 0.627 302 A CB -0.989 18.010 19.000 -0.001 0.000 0.818 302 A HN 1.096 nan 8.150 nan 0.000 0.445 303 A N -0.394 122.423 122.820 -0.006 0.000 1.969 303 A HA 0.248 4.668 4.320 0.167 0.000 0.218 303 A C 2.451 180.031 177.584 -0.008 0.000 1.169 303 A CA 1.783 53.816 52.037 -0.006 0.000 0.635 303 A CB -0.861 18.134 19.000 -0.008 0.000 0.810 303 A HN 1.014 nan 8.150 nan 0.000 0.445 304 A N 0.049 122.858 122.820 -0.018 0.000 1.933 304 A HA -0.153 4.267 4.320 0.167 0.000 0.218 304 A C 2.082 179.661 177.584 -0.010 0.000 1.175 304 A CA 1.800 53.816 52.037 -0.035 0.000 0.628 304 A CB -0.400 18.565 19.000 -0.058 0.000 0.814 304 A HN 0.528 nan 8.150 nan 0.000 0.444 305 K N -0.382 120.020 120.400 0.004 0.000 2.147 305 K HA -0.144 4.277 4.320 0.167 0.000 0.205 305 K C 2.155 178.768 176.600 0.022 0.000 1.049 305 K CA 1.546 57.844 56.287 0.019 0.000 0.936 305 K CB -0.106 32.407 32.500 0.020 0.000 0.722 305 K HN 0.530 nan 8.250 nan 0.000 0.446 306 K N 0.915 121.326 120.400 0.019 0.000 2.057 306 K HA -0.110 4.310 4.320 0.167 0.000 0.206 306 K C 1.845 178.476 176.600 0.051 0.000 1.050 306 K CA 1.042 57.345 56.287 0.027 0.000 0.935 306 K CB 0.134 32.643 32.500 0.015 0.000 0.715 306 K HN -0.084 nan 8.250 nan 0.000 0.439 307 V N 1.685 121.625 119.914 0.044 0.000 2.427 307 V HA -0.210 4.010 4.120 0.167 0.000 0.248 307 V C 2.242 178.407 176.094 0.119 0.000 1.051 307 V CA 1.356 63.701 62.300 0.075 0.000 1.048 307 V CB -0.317 31.542 31.823 0.060 0.000 0.666 307 V HN 0.319 nan 8.190 nan 0.000 0.456 308 L N -0.490 120.780 121.223 0.077 0.000 2.079 308 L HA -0.263 4.178 4.340 0.167 0.000 0.210 308 L C 2.677 179.573 176.870 0.043 0.000 1.081 308 L CA 1.677 56.561 54.840 0.074 0.000 0.752 308 L CB -0.588 41.509 42.059 0.063 0.000 0.896 308 L HN 0.384 nan 8.230 nan 0.000 0.433 309 Q N -1.250 118.569 119.800 0.032 0.000 2.124 309 Q HA -0.256 4.185 4.340 0.167 0.000 0.202 309 Q C 2.086 178.103 176.000 0.029 0.000 0.977 309 Q CA 1.780 57.582 55.803 -0.003 0.000 0.850 309 Q CB -0.229 28.511 28.738 0.003 0.000 0.901 309 Q HN 0.494 nan 8.270 nan 0.000 0.429 310 Y N 0.834 121.123 120.300 -0.019 0.000 2.242 310 Y HA -0.169 4.479 4.550 0.163 0.000 0.291 310 Y C 1.783 177.685 175.900 0.003 0.000 1.137 310 Y CA 1.232 59.326 58.100 -0.011 0.000 1.181 310 Y CB 0.037 38.488 38.460 -0.014 0.000 0.989 310 Y HN 0.017 nan 8.280 nan 0.000 0.527 311 I N -0.409 120.224 120.570 0.104 0.000 2.439 311 I HA -0.133 4.137 4.170 0.167 0.000 0.251 311 I C 1.807 177.961 176.117 0.062 0.000 1.139 311 I CA 1.087 62.430 61.300 0.072 0.000 1.438 311 I CB -0.577 37.465 38.000 0.070 0.000 1.085 311 I HN 0.308 nan 8.210 nan 0.000 0.427 312 G N 1.730 110.548 108.800 0.030 0.000 3.471 312 G HA2 0.192 4.252 3.960 0.167 0.000 0.254 312 G HA3 0.192 4.252 3.960 0.167 0.000 0.254 312 G C 0.225 175.182 174.900 0.095 0.000 1.199 312 G CA 0.044 45.203 45.100 0.098 0.000 1.683 312 G HN 0.338 nan 8.290 nan 0.000 0.625 313 T N -4.256 110.297 114.554 -0.002 0.000 2.906 313 T HA 0.638 5.088 4.350 0.167 0.000 0.295 313 T C 1.257 175.900 174.700 -0.095 0.000 1.075 313 T CA 0.062 62.091 62.100 -0.118 0.000 1.005 313 T CB 1.886 70.624 68.868 -0.215 0.000 1.136 313 T HN 0.161 nan 8.240 nan 0.000 0.498 314 A N 0.728 123.468 122.820 -0.134 0.000 1.933 314 A HA -0.013 4.408 4.320 0.167 0.000 0.218 314 A C 2.021 179.565 177.584 -0.066 0.000 1.175 314 A CA 1.706 53.691 52.037 -0.086 0.000 0.628 314 A CB -1.039 17.898 19.000 -0.104 0.000 0.814 314 A HN 0.903 nan 8.150 nan 0.000 0.444 315 E N 0.248 120.383 120.200 -0.108 0.000 2.038 315 E HA -0.118 4.332 4.350 0.167 0.000 0.195 315 E C 2.253 178.800 176.600 -0.089 0.000 1.000 315 E CA 1.621 57.956 56.400 -0.109 0.000 0.803 315 E CB -0.575 29.032 29.700 -0.155 0.000 0.750 315 E HN 0.576 nan 8.360 nan 0.000 0.448 316 A N 0.793 123.522 122.820 -0.152 0.000 1.933 316 A HA -0.232 4.189 4.320 0.167 0.000 0.218 316 A C 1.977 179.630 177.584 0.115 0.000 1.175 316 A CA 1.688 53.689 52.037 -0.059 0.000 0.628 316 A CB -0.461 18.453 19.000 -0.143 0.000 0.814 316 A HN 0.237 nan 8.150 nan 0.000 0.444 317 E N -0.217 120.057 120.200 0.123 0.000 2.047 317 E HA -0.074 4.376 4.350 0.167 0.000 0.191 317 E C 2.324 179.047 176.600 0.204 0.000 0.987 317 E CA 0.911 57.447 56.400 0.228 0.000 0.799 317 E CB -0.292 29.544 29.700 0.228 0.000 0.752 317 E HN 0.606 nan 8.360 nan 0.000 0.449 318 A N 1.446 124.316 122.820 0.084 0.000 1.933 318 A HA -0.106 4.315 4.320 0.167 0.000 0.218 318 A C 2.352 179.956 177.584 0.033 0.000 1.175 318 A CA 1.668 53.711 52.037 0.009 0.000 0.628 318 A CB -0.538 18.421 19.000 -0.069 0.000 0.814 318 A HN 0.289 nan 8.150 nan 0.000 0.444 319 A N -1.458 121.403 122.820 0.069 0.000 1.897 319 A HA 0.041 4.461 4.320 0.167 0.000 0.215 319 A C 2.028 179.667 177.584 0.092 0.000 1.181 319 A CA 1.402 53.477 52.037 0.063 0.000 0.620 319 A CB -0.635 18.414 19.000 0.082 0.000 0.821 319 A HN 0.647 nan 8.150 nan 0.000 0.443 320 F N 0.321 120.294 119.950 0.039 0.000 2.234 320 F HA 0.046 4.678 4.527 0.175 0.000 0.299 320 F C 1.422 177.211 175.800 -0.018 0.000 1.087 320 F CA 1.231 59.255 58.000 0.040 0.000 1.340 320 F CB 0.019 39.104 39.000 0.142 0.000 1.031 320 F HN 0.089 nan 8.300 nan 0.000 0.500 321 L N -0.012 121.266 121.223 0.092 0.000 2.611 321 L HA 0.049 4.489 4.340 0.167 0.000 0.229 321 L C 1.875 178.684 176.870 -0.102 0.000 1.137 321 L CA 0.073 54.905 54.840 -0.012 0.000 0.901 321 L CB -0.491 41.688 42.059 0.200 0.000 1.098 321 L HN 0.004 nan 8.230 nan 0.000 0.456 322 K N 0.460 120.783 120.400 -0.129 0.000 2.074 322 K HA -0.175 4.245 4.320 0.167 0.000 0.209 322 K C 1.711 178.187 176.600 -0.207 0.000 1.048 322 K CA 2.032 58.237 56.287 -0.137 0.000 0.926 322 K CB -0.191 32.236 32.500 -0.121 0.000 0.713 322 K HN 0.409 nan 8.250 nan 0.000 0.444 323 T N -1.939 112.436 114.554 -0.298 0.000 3.134 323 T HA 0.075 4.525 4.350 0.167 0.000 0.260 323 T C -0.102 174.258 174.700 -0.567 0.000 1.027 323 T CA -0.538 61.330 62.100 -0.387 0.000 0.913 323 T CB 0.215 68.896 68.868 -0.313 0.000 1.046 323 T HN -0.101 nan 8.240 nan 0.000 0.553 324 D N 0.765 120.865 120.400 -0.499 0.000 2.280 324 D HA 0.241 4.981 4.640 0.167 0.000 0.236 324 D C 0.275 176.238 176.300 -0.562 0.000 1.082 324 D CA -0.391 53.306 54.000 -0.505 0.000 0.834 324 D CB 1.264 41.850 40.800 -0.357 0.000 1.100 324 D HN 0.355 nan 8.370 nan 0.000 0.486 325 H N 1.975 120.690 119.070 -0.591 0.000 2.525 325 H HA 0.102 4.759 4.556 0.168 0.000 0.275 325 H C 0.648 175.245 175.328 -1.218 0.000 0.984 325 H CA 0.934 56.343 56.048 -1.066 0.000 1.264 325 H CB 0.568 29.370 29.762 -1.599 0.000 1.432 325 H HN 0.502 nan 8.280 nan 0.000 0.549 326 W N 0.128 121.417 121.300 -0.017 0.000 3.283 326 W HA 0.147 4.906 4.660 0.165 0.000 0.235 326 W C 0.025 176.511 176.519 -0.056 0.000 1.123 326 W CA -0.603 56.706 57.345 -0.061 0.000 1.534 326 W CB 0.446 29.828 29.460 -0.132 0.000 0.839 326 W HN -0.171 nan 8.180 nan 0.000 0.734 327 D N 1.681 122.126 120.400 0.074 0.000 2.399 327 D HA 0.234 4.974 4.640 0.167 0.000 0.241 327 D C 0.140 176.476 176.300 0.061 0.000 1.133 327 D CA 0.580 54.651 54.000 0.117 0.000 0.890 327 D CB 1.799 42.565 40.800 -0.058 0.000 1.201 327 D HN -0.118 nan 8.370 nan 0.000 0.432 328 V N -1.933 118.077 119.914 0.160 0.000 2.876 328 V HA 0.778 4.999 4.120 0.167 0.000 0.312 328 V C 0.415 176.713 176.094 0.339 0.000 1.085 328 V CA -1.078 61.292 62.300 0.118 0.000 0.945 328 V CB 1.575 33.343 31.823 -0.092 0.000 1.017 328 V HN 0.506 nan 8.190 nan 0.000 0.428 329 G N 1.265 110.319 108.800 0.424 0.000 2.544 329 G HA2 0.432 4.492 3.960 0.167 0.000 0.242 329 G HA3 0.432 4.492 3.960 0.167 0.000 0.242 329 G C 0.172 175.269 174.900 0.329 0.000 1.247 329 G CA -0.509 44.824 45.100 0.388 0.000 0.840 329 G HN 0.851 nan 8.290 nan 0.000 0.578 330 L N 1.527 122.966 121.223 0.360 0.000 2.554 330 L HA 0.223 4.664 4.340 0.167 0.000 0.226 330 L C 2.247 179.314 176.870 0.328 0.000 1.137 330 L CA 0.548 55.620 54.840 0.387 0.000 0.863 330 L CB -0.590 41.746 42.059 0.462 0.000 0.985 330 L HN 0.602 nan 8.230 nan 0.000 0.451 331 A N 0.306 123.208 122.820 0.137 0.000 2.567 331 A HA -0.056 4.365 4.320 0.167 0.000 0.240 331 A C 0.515 178.058 177.584 -0.070 0.000 1.053 331 A CA -0.037 51.862 52.037 -0.229 0.000 0.755 331 A CB -0.395 18.475 19.000 -0.217 0.000 0.978 331 A HN 0.292 nan 8.150 nan 0.000 0.507 332 N N 1.603 120.234 118.700 -0.115 0.000 2.417 332 N HA 0.280 5.120 4.740 0.167 0.000 0.272 332 N C 1.278 176.798 175.510 0.016 0.000 1.304 332 N CA 1.661 54.712 53.050 0.001 0.000 0.906 332 N CB -0.048 38.444 38.487 0.009 0.000 1.135 332 N HN 1.292 nan 8.380 nan 0.000 0.483 333 G N 2.382 111.219 108.800 0.062 0.000 2.162 333 G HA2 -0.292 3.769 3.960 0.167 0.000 0.260 333 G HA3 -0.292 3.769 3.960 0.167 0.000 0.260 333 G C 0.124 175.070 174.900 0.076 0.000 0.976 333 G CA 0.312 45.453 45.100 0.068 0.000 0.655 333 G HN 0.663 nan 8.290 nan 0.000 0.533 334 L N 1.815 123.087 121.223 0.080 0.000 2.513 334 L HA 0.497 4.938 4.340 0.167 0.000 0.272 334 L C 0.199 177.151 176.870 0.137 0.000 1.187 334 L CA -0.108 54.773 54.840 0.068 0.000 0.895 334 L CB 0.210 42.298 42.059 0.048 0.000 1.147 334 L HN 0.137 nan 8.230 nan 0.000 0.483 335 I N 6.635 127.234 120.570 0.048 0.000 2.428 335 I HA 0.352 4.622 4.170 0.167 0.000 0.279 335 I C 0.545 176.518 176.117 -0.241 0.000 1.040 335 I CA -0.439 60.883 61.300 0.038 0.000 1.171 335 I CB 0.456 38.506 38.000 0.084 0.000 1.312 335 I HN 0.786 nan 8.210 nan 0.000 0.470 336 A N 9.503 131.855 122.820 -0.780 0.000 2.407 336 A HA 0.463 4.883 4.320 0.167 0.000 0.248 336 A C -1.136 176.171 177.584 -0.462 0.000 1.082 336 A CA -0.840 50.764 52.037 -0.721 0.000 0.785 336 A CB -0.114 18.264 19.000 -1.037 0.000 1.020 336 A HN 0.555 nan 8.150 nan 0.000 0.489 337 P HA -0.110 nan 4.420 nan 0.000 0.226 337 P C 1.129 178.373 177.300 -0.094 0.000 1.153 337 P CA 1.792 64.814 63.100 -0.129 0.000 0.777 337 P CB -0.169 31.474 31.700 -0.095 0.000 0.794 338 T N -5.856 108.621 114.554 -0.128 0.000 3.081 338 T HA 0.005 4.456 4.350 0.167 0.000 0.255 338 T C 0.765 175.515 174.700 0.084 0.000 1.113 338 T CA -0.210 61.867 62.100 -0.039 0.000 1.082 338 T CB -0.768 68.067 68.868 -0.055 0.000 0.939 338 T HN -0.162 nan 8.240 nan 0.000 0.506 339 Y N 4.528 124.814 120.300 -0.024 0.000 2.597 339 Y HA 0.314 4.963 4.550 0.166 0.000 0.336 339 Y C 1.019 176.913 175.900 -0.011 0.000 1.216 339 Y CA -1.708 56.383 58.100 -0.015 0.000 1.463 339 Y CB -0.045 38.427 38.460 0.021 0.000 1.303 339 Y HN 0.433 nan 8.280 nan 0.000 0.576 340 N N 0.325 119.100 118.700 0.125 0.000 2.476 340 N HA 0.108 4.949 4.740 0.167 0.000 0.287 340 N C 0.209 175.777 175.510 0.096 0.000 1.262 340 N CA -0.406 52.688 53.050 0.073 0.000 0.980 340 N CB 0.444 38.937 38.487 0.010 0.000 1.163 340 N HN 0.345 nan 8.380 nan 0.000 0.592 341 D N -0.597 119.854 120.400 0.084 0.000 2.178 341 D HA -0.042 4.698 4.640 0.167 0.000 0.201 341 D C 1.657 178.016 176.300 0.100 0.000 0.980 341 D CA 0.798 54.841 54.000 0.073 0.000 0.842 341 D CB -0.059 40.765 40.800 0.040 0.000 0.948 341 D HN 0.427 nan 8.370 nan 0.000 0.472 342 I N 0.763 121.439 120.570 0.176 0.000 2.315 342 I HA -0.173 4.097 4.170 0.167 0.000 0.248 342 I C 2.187 178.486 176.117 0.304 0.000 1.117 342 I CA 1.019 62.512 61.300 0.322 0.000 1.404 342 I CB -0.806 37.470 38.000 0.461 0.000 1.071 342 I HN 0.097 nan 8.210 nan 0.000 0.419 343 Q N 0.635 120.518 119.800 0.138 0.000 2.119 343 Q HA -0.174 4.266 4.340 0.167 0.000 0.201 343 Q C 2.197 178.157 176.000 -0.066 0.000 0.972 343 Q CA 1.267 57.019 55.803 -0.085 0.000 0.847 343 Q CB 0.003 28.485 28.738 -0.427 0.000 0.903 343 Q HN 0.465 nan 8.270 nan 0.000 0.433 344 K N 0.798 121.235 120.400 0.061 0.000 2.057 344 K HA -0.165 4.256 4.320 0.167 0.000 0.207 344 K C 2.000 178.662 176.600 0.103 0.000 1.049 344 K CA 1.118 57.480 56.287 0.124 0.000 0.931 344 K CB -0.049 32.527 32.500 0.127 0.000 0.714 344 K HN -0.018 nan 8.250 nan 0.000 0.440 345 K N 0.535 120.984 120.400 0.082 0.000 2.217 345 K HA -0.027 4.394 4.320 0.167 0.000 0.202 345 K C 1.973 178.741 176.600 0.280 0.000 1.051 345 K CA 0.944 57.245 56.287 0.024 0.000 0.952 345 K CB 0.195 32.499 32.500 -0.327 0.000 0.736 345 K HN -0.011 nan 8.250 nan 0.000 0.453 346 S N 0.240 116.180 115.700 0.400 0.000 2.368 346 S HA -0.123 4.448 4.470 0.167 0.000 0.225 346 S C 1.874 176.601 174.600 0.212 0.000 1.030 346 S CA 1.257 59.669 58.200 0.354 0.000 0.999 346 S CB -0.155 63.172 63.200 0.211 0.000 0.844 346 S HN 0.084 nan 8.310 nan 0.000 0.459 347 V N 2.054 122.057 119.914 0.149 0.000 2.332 347 V HA -0.224 3.996 4.120 0.167 0.000 0.248 347 V C 2.634 178.817 176.094 0.148 0.000 1.055 347 V CA 1.747 64.138 62.300 0.152 0.000 1.038 347 V CB -1.215 30.716 31.823 0.181 0.000 0.651 347 V HN 0.544 nan 8.190 nan 0.000 0.450 348 A N -0.516 122.387 122.820 0.138 0.000 1.855 348 A HA -0.174 4.247 4.320 0.167 0.000 0.215 348 A C 2.235 179.892 177.584 0.121 0.000 1.191 348 A CA 1.613 53.716 52.037 0.110 0.000 0.613 348 A CB -0.386 18.660 19.000 0.076 0.000 0.829 348 A HN 0.517 nan 8.150 nan 0.000 0.442 349 E N -0.101 120.198 120.200 0.164 0.000 2.072 349 E HA -0.068 4.382 4.350 0.167 0.000 0.190 349 E C 2.029 178.723 176.600 0.157 0.000 0.982 349 E CA 0.900 57.409 56.400 0.182 0.000 0.803 349 E CB -0.407 29.471 29.700 0.298 0.000 0.755 349 E HN 0.705 nan 8.360 nan 0.000 0.453 350 I N 0.961 121.628 120.570 0.162 0.000 2.286 350 I HA -0.178 4.092 4.170 0.167 0.000 0.248 350 I C 2.410 178.601 176.117 0.122 0.000 1.115 350 I CA 1.296 62.676 61.300 0.134 0.000 1.392 350 I CB -0.459 37.622 38.000 0.136 0.000 1.065 350 I HN 0.101 nan 8.210 nan 0.000 0.418 351 G N 0.556 109.431 108.800 0.124 0.000 2.471 351 G HA2 -0.194 3.867 3.960 0.167 0.000 0.219 351 G HA3 -0.194 3.867 3.960 0.167 0.000 0.219 351 G C 1.694 176.647 174.900 0.088 0.000 1.125 351 G CA 0.348 45.516 45.100 0.113 0.000 0.775 351 G HN 0.334 nan 8.290 nan 0.000 0.548 352 K N -0.690 119.758 120.400 0.079 0.000 2.366 352 K HA 0.097 4.517 4.320 0.167 0.000 0.198 352 K C 0.539 177.158 176.600 0.030 0.000 1.044 352 K CA -0.315 56.004 56.287 0.053 0.000 0.973 352 K CB 0.018 32.550 32.500 0.054 0.000 0.767 352 K HN 0.203 nan 8.250 nan 0.000 0.475 353 C N 1.825 121.150 119.300 0.042 0.000 2.653 353 C HA 0.046 4.606 4.460 0.167 0.000 0.421 353 C C 1.932 176.920 174.990 -0.002 0.000 1.334 353 C CA -0.365 58.660 59.018 0.011 0.000 1.885 353 C CB 0.647 28.420 27.740 0.056 0.000 2.645 353 C HN 0.473 nan 8.230 nan 0.000 0.601 354 K N 1.262 121.619 120.400 -0.071 0.000 2.062 354 K HA -0.010 4.410 4.320 0.167 0.000 0.205 354 K C 0.434 177.056 176.600 0.036 0.000 1.051 354 K CA 1.179 57.452 56.287 -0.024 0.000 0.941 354 K CB 0.165 32.617 32.500 -0.080 0.000 0.719 354 K HN 0.725 nan 8.250 nan 0.000 0.440 355 S N -0.206 115.553 115.700 0.099 0.000 2.569 355 S HA 0.404 4.974 4.470 0.167 0.000 0.280 355 S C -1.438 173.165 174.600 0.004 0.000 1.111 355 S CA -0.939 57.193 58.200 -0.114 0.000 0.887 355 S CB 2.280 65.025 63.200 -0.758 0.000 1.095 355 S HN 0.122 nan 8.310 nan 0.000 0.476 356 V N 0.660 120.560 119.914 -0.023 0.000 2.409 356 V HA 0.790 5.010 4.120 0.167 0.000 0.291 356 V C 0.288 176.483 176.094 0.169 0.000 1.020 356 V CA -0.856 61.499 62.300 0.092 0.000 0.848 356 V CB 0.799 32.676 31.823 0.089 0.000 0.990 356 V HN 0.922 nan 8.190 nan 0.000 0.430 357 S N 3.842 119.700 115.700 0.263 0.000 2.641 357 S HA 0.393 4.964 4.470 0.167 0.000 0.261 357 S C 0.262 174.945 174.600 0.137 0.000 1.257 357 S CA -0.527 57.848 58.200 0.291 0.000 0.983 357 S CB 0.944 64.280 63.200 0.225 0.000 0.990 357 S HN 0.770 nan 8.310 nan 0.000 0.572 358 Q N -0.337 119.529 119.800 0.111 0.000 2.135 358 Q HA 0.386 4.827 4.340 0.167 0.000 0.231 358 Q C -0.784 175.267 176.000 0.085 0.000 0.817 358 Q CA -0.398 55.448 55.803 0.072 0.000 1.073 358 Q CB -0.207 28.588 28.738 0.095 0.000 1.176 358 Q HN 0.654 nan 8.270 nan 0.000 0.478 359 F N 0.393 120.248 119.950 -0.158 0.000 2.147 359 F HA -0.379 4.246 4.527 0.164 0.000 0.427 359 F C 1.198 176.943 175.800 -0.091 0.000 1.258 359 F CA 0.547 58.403 58.000 -0.241 0.000 1.337 359 F CB 0.159 38.941 39.000 -0.364 0.000 3.313 359 F HN 0.173 nan 8.300 nan 0.000 0.555 360 M N 2.517 121.658 119.600 -0.766 0.000 2.108 360 M HA -0.191 4.389 4.480 0.167 0.000 0.261 360 M C 1.688 177.885 176.300 -0.171 0.000 1.066 360 M CA 2.635 57.712 55.300 -0.372 0.000 1.107 360 M CB -0.385 31.962 32.600 -0.423 0.000 1.356 360 M HN 0.714 nan 8.290 nan 0.000 0.406 361 D N -0.151 120.193 120.400 -0.093 0.000 2.384 361 D HA -0.085 4.655 4.640 0.167 0.000 0.222 361 D C 1.135 177.444 176.300 0.014 0.000 0.976 361 D CA 1.283 55.300 54.000 0.029 0.000 0.915 361 D CB -0.207 40.674 40.800 0.134 0.000 0.896 361 D HN 0.442 nan 8.370 nan 0.000 0.523 362 A N -0.266 122.572 122.820 0.030 0.000 2.211 362 A HA 0.116 4.537 4.320 0.167 0.000 0.208 362 A C 1.575 179.229 177.584 0.117 0.000 1.250 362 A CA 0.008 52.085 52.037 0.067 0.000 0.935 362 A CB 0.469 19.480 19.000 0.018 0.000 0.982 362 A HN 0.005 nan 8.150 nan 0.000 0.490 363 D N -0.355 120.084 120.400 0.065 0.000 2.271 363 D HA 0.051 4.792 4.640 0.167 0.000 0.206 363 D C 0.872 177.231 176.300 0.098 0.000 0.967 363 D CA 1.053 55.096 54.000 0.072 0.000 0.867 363 D CB 0.366 41.159 40.800 -0.011 0.000 0.960 363 D HN 0.347 nan 8.370 nan 0.000 0.509 364 T N -0.267 114.290 114.554 0.005 0.000 2.889 364 T HA 0.408 4.858 4.350 0.167 0.000 0.278 364 T C -0.098 174.405 174.700 -0.329 0.000 0.995 364 T CA -0.781 61.286 62.100 -0.055 0.000 0.966 364 T CB 1.405 70.307 68.868 0.057 0.000 1.237 364 T HN -0.144 nan 8.240 nan 0.000 0.591 365 V N 1.233 120.799 119.914 -0.580 0.000 2.881 365 V HA 0.393 4.613 4.120 0.167 0.000 0.303 365 V C -1.893 174.017 176.094 -0.308 0.000 1.070 365 V CA -1.227 60.711 62.300 -0.604 0.000 1.074 365 V CB 0.448 31.794 31.823 -0.795 0.000 1.012 365 V HN 0.696 nan 8.190 nan 0.000 0.482 366 P HA -0.080 nan 4.420 nan 0.000 0.216 366 P C 0.916 178.142 177.300 -0.124 0.000 1.150 366 P CA 1.487 64.520 63.100 -0.112 0.000 0.837 366 P CB 0.126 31.791 31.700 -0.058 0.000 0.786 367 D N -1.627 118.664 120.400 -0.182 0.000 2.144 367 D HA -0.135 4.605 4.640 0.167 0.000 0.199 367 D C 1.766 177.959 176.300 -0.179 0.000 0.984 367 D CA 1.114 55.009 54.000 -0.175 0.000 0.834 367 D CB -0.551 40.118 40.800 -0.217 0.000 0.955 367 D HN 0.081 nan 8.370 nan 0.000 0.465 368 M N 0.684 120.154 119.600 -0.216 0.000 2.156 368 M HA 0.058 4.638 4.480 0.167 0.000 0.264 368 M C 1.893 178.113 176.300 -0.133 0.000 1.067 368 M CA 1.175 56.381 55.300 -0.156 0.000 1.131 368 M CB -0.388 32.194 32.600 -0.031 0.000 1.368 368 M HN -0.035 nan 8.290 nan 0.000 0.416 369 A N 0.240 123.002 122.820 -0.097 0.000 1.940 369 A HA -0.187 4.234 4.320 0.167 0.000 0.219 369 A C 1.989 179.545 177.584 -0.048 0.000 1.176 369 A CA 2.066 54.060 52.037 -0.071 0.000 0.631 369 A CB -1.043 17.932 19.000 -0.042 0.000 0.814 369 A HN 0.618 nan 8.150 nan 0.000 0.446 370 N N 0.456 119.130 118.700 -0.044 0.000 2.084 370 N HA -0.115 4.725 4.740 0.167 0.000 0.190 370 N C 1.916 177.390 175.510 -0.061 0.000 1.030 370 N CA 1.642 54.678 53.050 -0.024 0.000 0.849 370 N CB -0.647 37.824 38.487 -0.027 0.000 1.012 370 N HN 0.455 nan 8.380 nan 0.000 0.423 371 A N 0.990 123.742 122.820 -0.114 0.000 1.940 371 A HA -0.127 4.293 4.320 0.167 0.000 0.219 371 A C 2.083 179.555 177.584 -0.187 0.000 1.176 371 A CA 1.371 53.316 52.037 -0.153 0.000 0.631 371 A CB -0.363 18.519 19.000 -0.198 0.000 0.814 371 A HN 0.125 nan 8.150 nan 0.000 0.446 372 M N -0.545 118.920 119.600 -0.226 0.000 2.374 372 M HA 0.025 4.605 4.480 0.167 0.000 0.264 372 M C 1.970 178.209 176.300 -0.102 0.000 1.067 372 M CA 0.703 55.846 55.300 -0.260 0.000 1.103 372 M CB -1.230 31.172 32.600 -0.330 0.000 1.402 372 M HN 0.441 nan 8.290 nan 0.000 0.444 373 I N -0.166 120.383 120.570 -0.035 0.000 2.127 373 I HA -0.327 3.943 4.170 0.167 0.000 0.241 373 I C 2.363 178.496 176.117 0.026 0.000 1.075 373 I CA 1.328 62.652 61.300 0.039 0.000 1.334 373 I CB -0.340 37.704 38.000 0.073 0.000 1.040 373 I HN 0.174 nan 8.210 nan 0.000 0.405 374 K N 0.719 121.113 120.400 -0.011 0.000 2.103 374 K HA -0.025 4.395 4.320 0.167 0.000 0.204 374 K C 1.936 178.521 176.600 -0.025 0.000 1.052 374 K CA 1.051 57.329 56.287 -0.015 0.000 0.945 374 K CB -0.154 32.327 32.500 -0.032 0.000 0.722 374 K HN 0.212 nan 8.250 nan 0.000 0.443 375 L N 0.004 121.192 121.223 -0.057 0.000 2.093 375 L HA -0.106 4.334 4.340 0.167 0.000 0.208 375 L C 2.137 178.995 176.870 -0.019 0.000 1.085 375 L CA 1.030 55.823 54.840 -0.078 0.000 0.755 375 L CB -0.339 41.626 42.059 -0.157 0.000 0.904 375 L HN 0.157 nan 8.230 nan 0.000 0.435 376 I N -0.540 120.059 120.570 0.049 0.000 2.315 376 I HA -0.274 3.997 4.170 0.167 0.000 0.248 376 I C 2.573 178.780 176.117 0.151 0.000 1.117 376 I CA 1.169 62.574 61.300 0.175 0.000 1.404 376 I CB -0.192 37.978 38.000 0.284 0.000 1.071 376 I HN 0.363 nan 8.210 nan 0.000 0.419 377 Q N 0.125 119.982 119.800 0.095 0.000 2.124 377 Q HA -0.291 4.150 4.340 0.167 0.000 0.202 377 Q C 2.198 178.208 176.000 0.017 0.000 0.977 377 Q CA 1.513 57.352 55.803 0.061 0.000 0.850 377 Q CB -0.139 28.619 28.738 0.034 0.000 0.901 377 Q HN 0.528 nan 8.270 nan 0.000 0.429 378 Q N -0.197 119.603 119.800 0.001 0.000 2.079 378 Q HA -0.185 4.255 4.340 0.167 0.000 0.200 378 Q C 1.838 177.804 176.000 -0.058 0.000 0.974 378 Q CA 1.107 56.889 55.803 -0.035 0.000 0.840 378 Q CB -0.063 28.648 28.738 -0.045 0.000 0.898 378 Q HN 0.363 nan 8.270 nan 0.000 0.430 379 F N 0.837 120.676 119.950 -0.184 0.000 2.102 379 F HA -0.188 4.439 4.527 0.168 0.000 0.298 379 F C 1.763 177.434 175.800 -0.215 0.000 1.105 379 F CA 1.397 59.243 58.000 -0.255 0.000 1.239 379 F CB -0.198 38.576 39.000 -0.376 0.000 0.991 379 F HN 0.037 nan 8.300 nan 0.000 0.474 380 I N 0.439 120.867 120.570 -0.237 0.000 2.286 380 I HA -0.289 3.981 4.170 0.167 0.000 0.248 380 I C 2.067 178.067 176.117 -0.195 0.000 1.115 380 I CA 1.911 63.081 61.300 -0.217 0.000 1.392 380 I CB -0.588 37.470 38.000 0.097 0.000 1.065 380 I HN 0.193 nan 8.210 nan 0.000 0.418 381 D N 0.358 120.671 120.400 -0.144 0.000 2.219 381 D HA -0.212 4.528 4.640 0.167 0.000 0.205 381 D C 1.185 177.390 176.300 -0.159 0.000 0.970 381 D CA 1.017 54.950 54.000 -0.112 0.000 0.851 381 D CB 0.260 41.016 40.800 -0.073 0.000 0.943 381 D HN 0.285 nan 8.370 nan 0.000 0.488 382 Q N -0.580 119.071 119.800 -0.249 0.000 3.660 382 Q HA 0.230 4.670 4.340 0.167 0.000 0.194 382 Q C -2.637 173.139 176.000 -0.372 0.000 0.872 382 Q CA -1.323 54.336 55.803 -0.240 0.000 0.756 382 Q CB 1.682 30.333 28.738 -0.145 0.000 1.443 382 Q HN -0.009 nan 8.270 nan 0.000 0.460 383 P HA 0.082 nan 4.420 nan 0.000 0.231 383 P C -0.598 176.558 177.300 -0.240 0.000 1.811 383 P CA 0.234 62.839 63.100 -0.826 0.000 1.051 383 P CB 0.021 31.122 31.700 -0.998 0.000 1.951 384 T N -1.474 113.016 114.554 -0.107 0.000 2.950 384 T HA 0.481 4.931 4.350 0.167 0.000 0.288 384 T C -2.097 172.641 174.700 0.064 0.000 1.035 384 T CA -2.493 59.604 62.100 -0.005 0.000 1.028 384 T CB 1.490 70.341 68.868 -0.029 0.000 1.109 384 T HN -0.241 nan 8.240 nan 0.000 0.514 385 P HA -0.086 nan 4.420 nan 0.000 0.218 385 P C 1.387 178.713 177.300 0.044 0.000 1.148 385 P CA 0.931 64.075 63.100 0.074 0.000 0.822 385 P CB 0.167 31.904 31.700 0.062 0.000 0.784 386 E N -0.612 119.601 120.200 0.021 0.000 2.051 386 E HA -0.175 4.275 4.350 0.167 0.000 0.192 386 E C 1.878 178.474 176.600 -0.008 0.000 0.991 386 E CA 2.019 58.422 56.400 0.005 0.000 0.799 386 E CB -0.306 29.392 29.700 -0.004 0.000 0.748 386 E HN 0.273 nan 8.360 nan 0.000 0.449 387 T N -0.977 113.567 114.554 -0.016 0.000 2.904 387 T HA -0.068 4.382 4.350 0.167 0.000 0.267 387 T C 2.005 176.676 174.700 -0.048 0.000 1.059 387 T CA 0.882 62.961 62.100 -0.035 0.000 1.137 387 T CB -0.388 68.444 68.868 -0.059 0.000 0.879 387 T HN 0.136 nan 8.240 nan 0.000 0.467 388 I N 2.025 122.587 120.570 -0.013 0.000 2.163 388 I HA -0.133 4.138 4.170 0.167 0.000 0.243 388 I C 3.231 179.301 176.117 -0.078 0.000 1.085 388 I CA 1.369 62.604 61.300 -0.108 0.000 1.347 388 I CB -0.637 37.375 38.000 0.020 0.000 1.044 388 I HN 0.375 nan 8.210 nan 0.000 0.408 389 A N 0.109 122.922 122.820 -0.010 0.000 1.933 389 A HA -0.198 4.222 4.320 0.167 0.000 0.218 389 A C 2.374 179.952 177.584 -0.010 0.000 1.175 389 A CA 2.425 54.468 52.037 0.009 0.000 0.628 389 A CB -1.012 18.000 19.000 0.020 0.000 0.814 389 A HN 0.402 nan 8.150 nan 0.000 0.444 390 T N -0.629 113.906 114.554 -0.032 0.000 2.812 390 T HA -0.070 4.380 4.350 0.167 0.000 0.264 390 T C 1.876 176.539 174.700 -0.062 0.000 1.042 390 T CA 1.405 63.482 62.100 -0.039 0.000 1.140 390 T CB -0.304 68.538 68.868 -0.043 0.000 0.870 390 T HN 0.147 nan 8.240 nan 0.000 0.445 391 V N 1.607 121.457 119.914 -0.108 0.000 2.343 391 V HA -0.196 4.025 4.120 0.167 0.000 0.247 391 V C 2.646 178.681 176.094 -0.098 0.000 1.051 391 V CA 1.629 63.836 62.300 -0.156 0.000 1.036 391 V CB -0.613 31.021 31.823 -0.315 0.000 0.654 391 V HN 0.503 nan 8.190 nan 0.000 0.451 392 Q N -0.336 119.446 119.800 -0.031 0.000 2.084 392 Q HA -0.261 4.179 4.340 0.167 0.000 0.202 392 Q C 2.398 178.452 176.000 0.089 0.000 0.978 392 Q CA 1.791 57.659 55.803 0.109 0.000 0.844 392 Q CB -0.204 28.631 28.738 0.160 0.000 0.898 392 Q HN 0.568 nan 8.270 nan 0.000 0.426 393 K N 0.216 120.639 120.400 0.039 0.000 2.025 393 K HA -0.107 4.313 4.320 0.167 0.000 0.207 393 K C 2.196 178.797 176.600 0.002 0.000 1.049 393 K CA 1.460 57.767 56.287 0.033 0.000 0.933 393 K CB 0.076 32.587 32.500 0.017 0.000 0.714 393 K HN 0.011 nan 8.250 nan 0.000 0.438 394 S N 0.698 116.375 115.700 -0.038 0.000 2.368 394 S HA -0.131 4.439 4.470 0.167 0.000 0.225 394 S C 2.034 176.562 174.600 -0.120 0.000 1.030 394 S CA 1.150 59.307 58.200 -0.072 0.000 0.999 394 S CB -0.256 62.891 63.200 -0.089 0.000 0.844 394 S HN 0.511 nan 8.310 nan 0.000 0.459 395 A N 1.595 124.311 122.820 -0.173 0.000 1.877 395 A HA -0.160 4.260 4.320 0.167 0.000 0.216 395 A C 2.079 179.520 177.584 -0.238 0.000 1.186 395 A CA 1.950 53.761 52.037 -0.378 0.000 0.620 395 A CB -0.682 17.959 19.000 -0.598 0.000 0.822 395 A HN 0.446 nan 8.150 nan 0.000 0.443 396 E N 0.511 120.728 120.200 0.028 0.000 2.077 396 E HA -0.177 4.273 4.350 0.167 0.000 0.193 396 E C 1.406 178.050 176.600 0.072 0.000 0.989 396 E CA 1.630 58.131 56.400 0.168 0.000 0.800 396 E CB -0.354 29.481 29.700 0.226 0.000 0.746 396 E HN 0.515 nan 8.360 nan 0.000 0.452 397 D N 0.213 120.625 120.400 0.019 0.000 2.106 397 D HA -0.184 4.556 4.640 0.167 0.000 0.191 397 D C 1.964 178.250 176.300 -0.022 0.000 0.997 397 D CA 1.431 55.433 54.000 0.003 0.000 0.834 397 D CB -0.254 40.536 40.800 -0.017 0.000 0.956 397 D HN 0.373 nan 8.370 nan 0.000 0.448 398 Q N -0.184 119.574 119.800 -0.070 0.000 2.172 398 Q HA 0.050 4.491 4.340 0.167 0.000 0.200 398 Q C 2.142 178.094 176.000 -0.081 0.000 0.964 398 Q CA 1.063 56.811 55.803 -0.091 0.000 0.855 398 Q CB -0.011 28.644 28.738 -0.137 0.000 0.918 398 Q HN 0.214 nan 8.270 nan 0.000 0.444 399 A N 1.569 124.337 122.820 -0.087 0.000 1.933 399 A HA -0.197 4.224 4.320 0.167 0.000 0.218 399 A C 1.879 179.444 177.584 -0.032 0.000 1.175 399 A CA 1.300 53.302 52.037 -0.058 0.000 0.628 399 A CB -0.233 18.625 19.000 -0.236 0.000 0.814 399 A HN 0.148 nan 8.150 nan 0.000 0.444 400 K N -0.661 119.744 120.400 0.009 0.000 2.147 400 K HA -0.118 4.302 4.320 0.167 0.000 0.205 400 K C 2.198 178.842 176.600 0.073 0.000 1.049 400 K CA 1.744 58.091 56.287 0.100 0.000 0.936 400 K CB -0.256 32.309 32.500 0.108 0.000 0.722 400 K HN 0.762 nan 8.250 nan 0.000 0.446 401 T N -1.162 113.405 114.554 0.023 0.000 3.009 401 T HA 0.051 4.501 4.350 0.167 0.000 0.258 401 T C 1.952 176.631 174.700 -0.034 0.000 1.063 401 T CA 0.334 62.433 62.100 -0.002 0.000 1.139 401 T CB -0.167 68.689 68.868 -0.020 0.000 0.890 401 T HN 0.031 nan 8.240 nan 0.000 0.471 402 I N -0.232 120.297 120.570 -0.068 0.000 2.252 402 I HA 0.033 4.303 4.170 0.167 0.000 0.245 402 I C 2.008 177.962 176.117 -0.272 0.000 1.102 402 I CA 1.314 62.493 61.300 -0.201 0.000 1.385 402 I CB -0.316 37.504 38.000 -0.301 0.000 1.064 402 I HN 0.136 nan 8.210 nan 0.000 0.414 403 F N 0.838 120.728 119.950 -0.100 0.000 2.456 403 F HA 0.042 4.667 4.527 0.165 0.000 0.298 403 F C 0.965 176.770 175.800 0.008 0.000 1.104 403 F CA 0.428 58.404 58.000 -0.040 0.000 1.435 403 F CB 0.068 39.074 39.000 0.010 0.000 1.078 403 F HN -0.039 nan 8.300 nan 0.000 0.546 404 R N 0.000 120.581 120.500 0.135 0.000 2.786 404 R HA 0.000 4.440 4.340 0.167 0.000 0.208 404 R CA 0.000 56.152 56.100 0.087 0.000 0.921 404 R CB 0.000 30.329 30.300 0.049 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535